Molecule_ID,SMILES,InChI_Key
04E5C4810E6020D0_8AB7B6B74CB8904A_6026_UN,[S](=O)(=O)(C1=CC2=C(C=C1)[NH]C=C2)N4CC3=C(C=C(OC)C=C3)OCC4,UAELZXLCFROGOZ-UHFFFAOYSA-N
0A9E8B2FC8C72915_D722824AE8A65DD5_6026_UN,[S](=O)(=O)(C1=CC2=C(C=C1)C=N[NH]2)NC3=CC4=C(C=C3)CCO4,YZJFDUKSCPXSRZ-UHFFFAOYSA-N
0AC58279033A621A_A24EA526DB7FAD15_7022_UN,C1(=CC2=C(C=C1)OCC2)NC4=C3C=CC(=CC3=CC=N4)[N](=O)=O,MZADQTCETJUGJQ-UHFFFAOYSA-N
11926DDED9FD8392_70BDA467D8338B1E_7022_UN,C1(=CC(=C(C=C1)Cl)OC(F)(F)F)O[C@@H]2C[C@H](N(C)C)CC2,UZEBBLDNXIXLCF-ZJUUUORDSA-N
1B3136DC1F713693_771E49BFC7743D10_6035_UN,COC1(CNCCC1)COC2=C(C=C(C)C=C2Br)CC=C,QFRPNKIRGSGBKR-UHFFFAOYSA-N
2114261D8DAA6AC4_B8033927816DC914_6039_UN,O(CC2(CC1CO1)CCOCC2)CC=C3CCOCC3,OODYKMPIOYGCFC-UHFFFAOYSA-N
21BC3DC0B202B9D9_33FE91CD1E59FE3C_6035_UN,CO[C@H]1O[C@@H](CNC1)COC2=C(C=C(C)C=C2Br)CC=C,WJYAPAYETJWAPZ-ZFWWWQNUSA-N
24FB02D0F8F23E61_B3F4F980311E96F3_6006_UN,O=[N](=O)C1=C(C=CC(=C1)C2=CC3=C(C=C2)C=N[NH]3)N4CCNCC4,OCAVITZUEBSQTO-UHFFFAOYSA-N
2B6AF8C2A0E3FD1D_E072B277A9221B20_6035_UN,CNCC(OC1=CC(=CC(=C1)F)C2CCCNC2)COCC3=CC4=C(C=C3)OCO4,CXVHLWYGIWUETR-UHFFFAOYSA-N
333B38E7CE864C57_E728FBAB36F7C3C4_6039_UN,O(C(C1CCCC1)C2=CC3=C(C=C2)OCO3)CCC4CCCOC4,NMLKCTUMXIAFIC-UHFFFAOYSA-N
33F2C2A64D07C4C9_73C7DF71E06B34A5_6041_UN,C1(=CC2=C(C=C1)[NH]N=C2)NC3=C(C=CC(=C3)N4CCOCC4)[N](=O)=O,DPBRIGUSRDSACM-UHFFFAOYSA-N
33FE428D52773B3E_D52AC6D559438D5B_6035_UN,COCC1(CNC1)OC2=CC(=CC=C2)C3CNCCO3,AVYSQOAVLMOAAX-UHFFFAOYSA-N
35E292C8EE4EB1CC_78B2FB83B3AD27B3_6041_UN,C1(=CC2=C(C=C1)[NH]N=C2)NC3=CC(=CC=C3)N4CC[S](=O)(=O)CC4,NNTRPYZCQFYTAC-UHFFFAOYSA-N
361F10CE69BBEC94_C77313092A5DCE27_6035_UN,CC(C)(C)C1(CNCC1)COC2=CC(=C(C=C2)CN3CCCC3)Cl,WEIWWDXSJIVRHJ-UHFFFAOYSA-N
3769900891607DE9_2E25E03E46D035A3_6035_UN,C[C@@H](OC1=C(C=C(C(CC)(C)C)C=C1)Cl)C2CC23CC3,DLEFJNLGTHNWIE-PUODRLBUSA-N
39D8B374D191D03C_3B7DB9B01B283DB9_6041_UN,COCC1=C(C=N[N]1C)NCC2(CC2)C3=CC4=C(C=C3)OCO4,KVPMJAZVWPCXLT-UHFFFAOYSA-N
3E988AC95051AB0F_BC06B0D29A9CCBEA_6035_DP,N2CC[C@@H](OC1=C(C=C(C(CC)(C)C)C=C1)Cl)[C@H](N)C2,OZPHKAMBIQGPEV-UKRRQHHQSA-N
496B8D02AA800D95_C35514BF1172F8E2_6039_UN,O(C(C1CCCC1)C2=CC3=C(C=C2)OCO3)CCC4CCOCC4,GXYNMRZCLVROLU-UHFFFAOYSA-N
52CB9103EB51263F_B52F5B29D762E333_6038_DP,[NH]1C=CC2=C1C(=CC=C2)SC(=O)C3=CC4=C(C=C3)OCCNC4,IOUHBSQWJDBVHB-UHFFFAOYSA-N
707B9A3285452772_BE9AE6E45D5AA0D4_6041_UN,C1(=CC2=C(C=C1)[NH]N=C2)NC3C4=C(C(CC3)C(=O)O)C=CC=C4,OWFWZICCJQCIRE-UHFFFAOYSA-N
757CC56B1ABFA957_AB1B3B2A06A4D154_6041_UN,COC1(COC1)C2=CC=C(C=C2)NCC3(CC3)C4=CC5=C(C=C4)OCO5,KVMPAXBMYTWCLH-UHFFFAOYSA-N
76E8DE7874DEFF29_CEE708C07D92FB9C_6039_UN,CC1CCOC1CCOCC3COC2(CCOCC2)O3,WQSLQZXEDZEOII-UHFFFAOYSA-N
776CFEF0188966A9_158E98F3B0894DC5_6041_UN,O=[N](=O)C1=CC4=C(C(=C1)NC3=CC2=C(CCCN(C)C2)C=C3)[NH]N=C4,YXXXTVOVROAECN-UHFFFAOYSA-N
78E2524B19E7554B_30E83D16A78CD651_6026_UN,CSC1=CC(=CC=C1)[S](=O)(=O)NCC2=CC=C(COCC)C=C2,JVHIHWADOCDGQQ-UHFFFAOYSA-N
79AA8A3203AAD99B_D2B332C902BE286C_6041_UN,C1(=CC2=C(C=C1)[NH]N=C2C#N)NC3CCCCC3N(C)C,QNWPBRJGDHUASA-UHFFFAOYSA-N
7D6DCD7DB1F36336_4D09D5A79DA06248_6029_DP,N2CC1=C(C=CC=C1)CN2[S](C3=CC4=C(C=C3)[NH]C=C4I)(=O)=O,ZJHGOEZLKUTZIZ-UHFFFAOYSA-N
87FC20AF1C8D2A14_E1E881CDA4EA8936_6041_UN,COC(OC)C1=CC(=C(C=C1)F)NCC2(CC2)C3=CC4=C(C=C3)OCO4,WFHRDWCDTXBGGX-UHFFFAOYSA-N
88895CB6AEC259BF_DA59BABACD338D62_6041_UN,CC2=C1C=C[NH]C1=C(C=C2)NC3=CC4=C(C=C3)[S](CC4)(=O)=O,PIMKIKOQUABOOP-UHFFFAOYSA-N
8A30F142314D1D59_FB4785D987643299_6041_UN,O=[N](=O)C1=NC=CC(=C1)NC3=CC2=C(CCCN(C)C2)C=C3,FWIQMUHPWWQGTA-UHFFFAOYSA-N
8B6F20A89D19712E_720E5BC6367997F1_6029_UN,N(C1=C2C(=CC=C1)N=[Se]=N2)[S](C3=CC4=C(C=C3)CC=C4)(=O)=O,MZLLSMTXCGAACZ-UHFFFAOYSA-N
8E84FEE478B991C4_E0CB6761FC4D2B6E_6041_UN,C1(=CC2=C(C=C1)NC(=O)N2)NC3=CC4=C(C=C3)C[S](=O)(=O)C4,KLFFGOVIWGNDKO-UHFFFAOYSA-N
9274B4FCC608A6B6_3BE04416C63E729D_6029_UN,N(C1=CC(=C(C=C1)F)C2CC2)[S](C3=C(C=C(O)C=C3)C#N)(=O)=O,MJWBRRIHWOXJBN-UHFFFAOYSA-N
93A195A3384BBFDC_EE1E62E4AC4DD2FA_6039_UN,O(C(C1CCCC1)C2=CC3=C(C=C2)OCO3)CCC4OCCC4C,SFNAKCSXDLJOPP-UHFFFAOYSA-N
94560D976E04140E_C2374DA608744401_6039_UN,CC(CCOCC2=CC(=C1OCOC1=C2)C3CC3)C4=CC5=C(C=C4)CCCC5,MDCOUAUPCPKJFE-UHFFFAOYSA-N
96BF3DBB052AE155_4EECBFA0DC058749_6038_UN,N(C2=C1CNNCC1=CC=C2)C(=O)C3=CC=CN4CCCN=C34,KXSFOXYWHWDCQR-UHFFFAOYSA-N
978CDB1FDEEE3B54_2DEFC75963BF9FB1_6041_UN,CC2=C1C=CC=C(C1=CC=C2)NC3=CC4=C(C=C3)[S](CCC4)(=O)=O,YECSPDAOFSUHPL-UHFFFAOYSA-N
9C7CA4509B34BE00_3CB65E4B3FDBBBF8_6041_UN,C1(=CC2=C(C=C1)[NH]N=C2C#N)NC4=CC3=C(N(C)CCC3)C=C4,YBVUASGFYGNQMR-UHFFFAOYSA-N
A5CFF90FF91C8022_74584C9FC8221CB0_6041_UN,O=[N](=O)C1=CC2=C(C=C1)[NH]C=C2NC4=CC3=C(CCCN3C)C=C4,VMNVMBXNUWOMBP-UHFFFAOYSA-N
B1F44E2FA498EEB0_187E42171627EBDB_6009_UN,COC1OC(OC)C(=C1)CCCCC2(CCNCC2)C#N,VSTDHSDSYDNMMT-UHFFFAOYSA-N
B2F3B8F606E0E333_FB382E1BEAE4E43B_7022_UN,CC2=C1SC(=CC1=CC=C2)NC3=CC4=C(C=C3)[S](CC4)(=O)=O,TTWMGKYVKUMEKB-UHFFFAOYSA-N
B6DA3AE8923162D9_170B6F116BB8FF2B_6038_UN,N(C2=C1CNNCC1=CC=C2)C(=O)C3=CC=CN4C3=NCC4,UMSUWHFZZLQIRF-UHFFFAOYSA-N
B8A3EF2CD63F3C5D_5073526EA63CB493_6041_UN,O=[N](=O)C1=CC(=C[NH]1)NC3=CC2=C(CCCN(C)C2)C=C3,ZZELHGACPLUPMI-UHFFFAOYSA-N
BF3C9F589A23B836_18C09D7008880E8A_6035_UN,CNCC(OC1=CC2=C(C=C1)CCCCC2)COCC3=CC4=C(C=C3)OCO4,BNCXDUWOSSTTMI-UHFFFAOYSA-N
C06D344B23F51696_B8B307FE51FF2130_6034_UN,FC1=CC2=C(C=C1)C(=CN2CC3(OCC)CNC3)C4=CCNCC4,QVMFFABTNPEDMW-UHFFFAOYSA-N
CA2F58EEDCA28960_F9A6A447D5B3FB83_6038_DP,N4CC(OC(=O)C3=CC2=C(C=C1OCCOC1=C2)[NH]3)C4,BUBCQGLWZAGFGK-UHFFFAOYSA-N
CB2C8AE0A2E4299D_0AAABA22C2BD6A97_6035_DP,N2CCCC(N)(COC1=C(C=C(CCOC)C=C1)Cl)C2,KOINDPYVSAZDCZ-UHFFFAOYSA-N
CC37EACA950F5B47_FB9C710F16AC34AF_7022_UN,C1(=CC2=C(C=C1)OCCC2)NC4=C3C=CC(=CC3=CC=N4)[N](=O)=O,CYYAGHSOJYQNAK-UHFFFAOYSA-N
D6EFC7A890B40903_266346BCF0C83CE7_7022_UN,C1(=CC2=C(C=C1)OCC2)NC3=C(C4=C(C=C3)C=C(Br)C=C4)[N](=O)=O,LVQKWQGWVQLOAF-UHFFFAOYSA-N
D977E9F2302DFD85_187E42171627EBDB_6009_UN,COC1OC(OC)C(=C1)C(C)CCC2(CCNCC2)C#N,XJSUMPKJCPSMGH-UHFFFAOYSA-N
DD3E2D8BB29AF5DC_F65CCC8376828AC0_6035_UN,COCC2(COC1=C(C=C(CCOC)C=C1)Cl)CCNC2,AAYRGHFRKHBMAR-UHFFFAOYSA-N
EAE7C03C955C554A_7EF7826D88A141ED_6035_DP,O[C@@H]2C[C@@H](OC1=C(C=C(C(CC)(C)C)C=C1)Cl)C23CCC3,YJSVJNADZVHBRD-HZPDHXFCSA-N
EE07F92ACF8AC2B4_C5F64B9724E5B1F1_6039_UN,O(CC2(CC1CO1)CCOCC2)CC3CCCC(O3)C4CC4,RCIJCOBHWNIXLZ-UHFFFAOYSA-N
EE47F6DBCFDB66FB_51714EFE885E5447_6041_UN,COC(OC)C1=CC(=C(C=C1)F)NCC2(CCOCC2)C3=CC4=C(C=C3)OCO4,RMYCZWWQXDAFPM-UHFFFAOYSA-N
EF330CC72F6EAF91_02B918D741E73FFE_6035_UN,CNCC(OC1=CC2=C(C=C1)CCCC2)COCC3=CC4=C(C=C3)OCO4,COBDLWUBGXAENH-UHFFFAOYSA-N
F3BDC08771C0FEF5_A37B952ADF5003AF_7022_UN,C1(=CC2=C(C=C1)OCCC2)NC4=C3C=C(C=CC3=CC=N4)[N](=O)=O,BWNHVLUYHVMOQN-UHFFFAOYSA-N
F6E694D73F7152A4_7FB192953D1BA55D_7022_UN,C1(=CC2=C(C=C1)OCCC2)NC3=C(C4=C(C=C3)C=C(Br)C=C4)[N](=O)=O,RNIGPLJYQQHPND-UHFFFAOYSA-N
FC25AE614942C797_E03E6CDDBD65472B_6041_UN,COC1=C(C2=C(C=C1)[NH]C=C2)NC3=C(C=C4C(=C3)CCC4)[S](=O)(=O)O,IXMXGCGNEQSZRT-UHFFFAOYSA-N
FC83D508A3AA3AF9_09DF4DF0F8619C8B_6004_UN,C1(=CC2=C(C=C1)NCCNC2=O)C3=CN=C(C=C3)[N](=O)=O,ICXJGIWPAAHXGY-UHFFFAOYSA-N
041ADE8B0D179E83_C889C26646EE94C0_6038_DP,N(CC1=CC=C(C#N)S1)C(CC3=CC2CCC(N2)C3)=O,YVSNCBRYYQLKIY-UHFFFAOYSA-N
079CE06325F4B171_0EE3B7E6F8110E77_6041_UN,O=[N](=O)C1=NC=CC(=C1)NC3=CC2=C(CCCN2C)C=C3,RMAJSZUWUUWYNR-UHFFFAOYSA-N
0991C000B2BD1DF8_684AC67EED92ACD4_6035_DP,N1CC4(C1)OC5(COC3=C2C=CC=CC2=CC=C3F)CC4(N)C5,PUEBAISEZDBASH-UHFFFAOYSA-N
0B7722E16494E008_8F71E720EC433AE8_6038_UN,CC14CC(C1)(CCNC(=O)C23CC(C2)[S](C3)(=O)=O)CO4,MIGXHQKWSBBSGY-UHFFFAOYSA-N
129BE7B3AC8713B0_99D2DB6F80D374A8_6041_UN,CC2=C1C=CC=C(C1=CC=C2)NC4=C(C=C3OCCCOC3=C4)[N](=O)=O,ZOLWDNXVOURQIJ-UHFFFAOYSA-N
13221DFDB203A229_2D59D39EC17333ED_6026_UN,ClC1=CC(=C(C=C1)C2CC2)[S](=O)(=O)NC3=C(C=CC(=C3)OC)I,IYKRYYAHOZBHMF-UHFFFAOYSA-N
1779ADF20656ABFA_7825A3E42E2944A3_6029_UN,N(C1C2CC3CC1CC(C2)(F)C3)[S](C4=CC(=C(F)C(=C4)Cl)CCl)(=O)=O,RJIRTKSAQXQHSG-UHFFFAOYSA-N
35CA89A06D1C605F_17B78C9313B250F4_7022_UN,C2(=C1OCCCOC1=CC=C2)NC3=C(C4=C(C=C3)C=C(Br)C=C4)[N](=O)=O,ZTCLCEUGRUBMEJ-UHFFFAOYSA-N
49FC41FA74D34E88_A5D76051D949887D_6041_UN,O=[N](=O)C1=CC(=C[NH]1)NC3=CC2=C(CCCN2C)C=C3,IEQYZLPOUBAULX-UHFFFAOYSA-N
5E4178A37563E98D_2B58D9EFD3C8B402_6029_UN,N(C1C2CC3CC1CC(C2)(F)C3)[S](C4=CC(=CC(=C4)C#N)F)(=O)=O,JUVPXABQACMHKJ-UHFFFAOYSA-N
5FB4F0BEB37A5FCA_0EB45F3B257CB9F8_6026_UN,COC1=C(C2=C(C=C1)N=C(Cl)C=C2)[S](=O)(=O)NC3=C(SC)C=CC(=C3)Cl,NZWBZWKJPPAKDH-UHFFFAOYSA-N
60D5C4DD5DFA8F65_143A4E54FF1B62FB_6035_UN,CN1[C@H]4CC[C@@H]1C[C@H](OC3=C2N=CC=CC2=C(C=C3I)I)C4,YIWHIQTUHRULTR-GDNZZTSVSA-N
68B640C4BF995326_C0F727A2C3C10083_6026_UN,ClC1=CC(=C(C=C1)C2CC2)[S](=O)(=O)NC3=C(C=CC(=C3)OC)Br,UJKOUKSZYSISOH-UHFFFAOYSA-N
72BE6626F3A735D1_CCE40C35FCF47FCE_6038_DP,N1C4CCC1C=C(COC(=O)C3=C2C=CC(=CC2=CC=C3)F)C4,RURHCYRSCMBUAU-UHFFFAOYSA-N
8BEA83CF68400F98_4AD11DDB2DA754A7_6034_DP,BrC2=C1C=CN(C(C1=CC=C2)=O)CC3(N)CCCNC3,DOCJTSXKTSBBEP-UHFFFAOYSA-N
90C41A91641697C0_9E9A3AA979B06543_6039_UN,CN(C)CC2(OCC1N(C)CC(C1)(C)C)CCCCC2,WMIICPNVEVFKHP-UHFFFAOYSA-N
92671D5706BEB4BE_832E7B2B1637DA31_6035_UN,CN1[C@H]4CC[C@@H]1C[C@H](OC3=C2N=CC=CC2=C(C=C3I)Cl)C4,PFSMNHGDQMAUBX-GDNZZTSVSA-N
A3227D806BB130CB_B1623A0E20D84C59_6026_UN,ClC1=CC(=C(C=C1)C2CC2)[S](=O)(=O)NC3=C(C=CC(=C3)OC)F,JFNPVPDHHWHWLE-UHFFFAOYSA-N
A546527F6E82BFD2_B45047D9FEC8B2D0_7022_UN,C1(=CC2=C(C=C1)OCCC2)NC3=CC(=C(C=C3)[N](=O)=O)I,AWGKVWOBMRJTOY-UHFFFAOYSA-N
C42D9CE2A2B3B5E1_7C9121C301FAD9CE_6038_DP,N1C4CCC1C=C(COC(=O)C3=C2C=C[NH]C2=C(C=C3)F)C4,DLUHIFSUCIMTHA-UHFFFAOYSA-N
D0842838E6E0BB06_6B6F1823D27962F5_6039_UN,CCOC(OCC)C#CCC(C)OCC(OC)C1CCOC1,XQQCDENYAZNNMW-UHFFFAOYSA-N
D552F2B20558855B_65950C4ADEC6C96A_6028_UN,N(C1C2CC3CC1CC(C2)(F)C3)[S](C4=CC=CC(=C4C#N)F)(=O)=O,BPSKZCXAMMTBSC-UHFFFAOYSA-N
D81FA449EB29DD01_C0AE78B517480C72_6039_UN,O(CC2(CC1CO1)CCOCC2)CC3OCC4CCOC34,BUCOHMTTXQJXMU-UHFFFAOYSA-N
DE93FE48FE8BA0BF_0A9909372CB26ECF_6041_UN,O=[N](=O)C1=NC=CC(=C1)NC3=CC2=C(CCN(C)C2)C=C3,AUYFUWTXAHAUDJ-UHFFFAOYSA-N
E1F2C9A77EC40DD6_EE9B12866D06A90B_7022_UN,C1(=CC2=C(C=C1)OCCC2)NC3=CC(=C(C=C3)[N](=O)=O)F,MSSAFXPNRSYQRE-UHFFFAOYSA-N
E412763ECE2AD154_4220CD7156F8C0EB_6035_DP,N1CC4(C1)OC5(COC3=C2C=CC=CC2=CC=C3Br)CC4(N)C5,MZMYHBNWAZLUSG-UHFFFAOYSA-N
E9564B1FBD3AF151_5039C54D0311C7B6_6041_UN,COCC1=C(C=CC(=C1)[N](=O)=O)NCCC2=CC(=CC(=C2)OC)C,USHXZFUUYZNVLG-UHFFFAOYSA-N
EBE349E1CFDFD9A6_05BBCEAAADDFFECF_7022_UN,C1(=CC2=C(C=C1)OCCC2)NC3=CC(=C(C=C3)[N](=O)=O)Cl,PFCQHOVHUWNKDJ-UHFFFAOYSA-N
ECEB1261C85B85F4_A1ADDE800DEAE8C5_6041_UN,O=[N](=O)C1=CC(=C[NH]1)NC3=CC2=C(CCN(C)C2)C=C3,KSLWOTRRQRENAS-UHFFFAOYSA-N
F4AA713123AED67C_064289831F76D46D_6041_DP,N4CCC1=C(C(=CC=C1NC2=CC3=C(C=C2)OC(=O)C=C3)[N](=O)=O)C4,ZUVWMLSZPQESIU-UHFFFAOYSA-N
04671310723EAA05_BA1CBB3B82CFDFA9_7022_UN,CN(C)CC1=CC(=CC=C1)NC2=CC3=C(C(=C2)Br)OCCCO3,CVLOCPGIUARIKK-UHFFFAOYSA-N
06983FE1F4AAB763_B8434E43C9F5CCF9_6029_UN,N(C1C2CC3CC1CC(C2)(F)C3)[S](C4=C(C=CC(=C4F)CBr)Cl)(=O)=O,ZALGRUDRNMVKRM-UHFFFAOYSA-N
0AFA0B6E5BA62D6D_1511B568F25400FD_6041_UN,O=[N](=O)C1=CC=C(S1)NC3=CC2=C(CCCN2C)C=C3,VVUHRGWUOWQPBQ-UHFFFAOYSA-N
0AFA0B6E5BA62D6D_20A4D5ACDE684135_6041_UN,O=[N](=O)C1=CC=C(S1)NC3=CC2=C(CCCN2C)C=C3,VVUHRGWUOWQPBQ-UHFFFAOYSA-N
0BF443F4033C8B19_B306191D6025D627_7022_UN,CN(C)CC1=CC(=CC=C1)NC2=CC3=C(C(=C2)Br)OCCO3,XNODUKZIMCMVFI-UHFFFAOYSA-N
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rxn:2:105660:108619,CCCN(C)C1CCCCC1N[C@H]1CC[C@H](N(C)C)C1,AGXPERXCFQIAAV-JUVOFCAFSA-N
rxn:2:106156:121983,COc1c(C)cc(C)cc1C(CCSC)NCC(OC)C1CCCOC1,DSKZKNUCOFYUCK-UHFFFAOYSA-N
rxn:2:107074:133359,COc1cccc(C(NCCN(C)C2CCCCC2N(C)C)C2CCCCC2)c1,PHZFMFFIYKAPKH-UHFFFAOYSA-N
rxn:2:108257:108619,CCCN(C(C)C)C1CCCCCC1N[C@H]1CC[C@H](N(C)C)C1,ZOHWBQDOYBFZCB-VCAKUFKGSA-N
rxn:2:108619:108257,CCCN(C(C)C)C1CCCCCC1N[C@H]1CC[C@H](N(C)C)C1,ZOHWBQDOYBFZCB-VCAKUFKGSA-N
rxn:2:108619:113250,CC(CCCCN1CCCSCC1)N[C@H]1CC[C@H](N(C)C)C1,MIVQALBSKHGDCC-FQECFTEESA-N
rxn:2:108619:124086,CCCCN(C)C1CCCC1N[C@H]1CC[C@H](N(C)C)C1,SDCBKAKMPWPTMZ-JUVOFCAFSA-N
rxn:2:108619:129950,CC(CCCN1CCSCC1)N[C@H]1CC[C@H](N(C)C)C1,CJBFGGRKRGZFNY-YVZMLIKISA-N
rxn:2:108619:132141,CCCC(COC1CCC(C)CC1)N[C@H]1CC[C@H](N(C)C)C1,OUFKDDQTBYMQIJ-WLSITOQESA-N
rxn:2:108619:141564,CCCN(C)CC1CC(CC)CCC1N[C@H]1CC[C@H](N(C)C)C1,BLSDLZCYFLZYBD-PIFVLDEMSA-N
rxn:2:108619:66007,CC(CCOCC1CCOC1)N[C@H]1CC[C@H](N(C)C)C1,HJKXBCHTBPCDAX-CKUJCDMFSA-N
rxn:2:119164:136189,CCCCN(C)CC1CCCCC1N[C@@H]1CC[C@H](N(C)C)C1,KCISGMSMAWRVDS-IAFLDTSXSA-N
rxn:2:123319:124857,CN1CCCC(N(C)Cc2ccc(NC3CCN(C)C4(CCC4)C3)nc2)C1,RRTDFSKOLUNYEO-UHFFFAOYSA-N
rxn:2:132091:132988,CC1CC(C)CN(CCCNC2CCCC(N(C)C)CC2)C1,BSJUKDACJYUYBY-UHFFFAOYSA-N
rxn:2:136189:94672,CCC(CN(CC)C1CCCCC1)N[C@@H]1CC[C@H](N(C)C)C1,CFERAODUMDTWAI-QIONWKSUSA-N
rxn:2:136900:133359,COc1cccc(C(NCCN(C)C2CCCCC2N(C)C)C2CCCO2)c1,QLOOKFJTGHXRMZ-UHFFFAOYSA-N
rxn:2:138555:132988,CC1CC(C)CN(CCCCNC2CCCC(N(C)C)CC2)C1,JIRDIFLDTWBJAE-UHFFFAOYSA-N
rxn:2:66007:108619,CC(CCOCC1CCOC1)N[C@H]1CC[C@H](N(C)C)C1,HJKXBCHTBPCDAX-CKUJCDMFSA-N
rxn:2:85656:106156,COc1cc(C)c(C)cc1C(CCSC)NCC(OC)C1CCCOC1,JWUIDUPDWCFODP-UHFFFAOYSA-N
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rxn:2:106896:108619,CCC(C)CN1CCC(N[C@H]2CC[C@H](N(C)C)C2)CC1,VNLCLKHLCZFQAK-HGVHAKBWSA-N
rxn:2:106896:140601,CCC(C)CN1CCC(N[C@H]2CC[C@@H](N(C)C)C2)CC1,VNLCLKHLCZFQAK-MWSTZMHHSA-N
rxn:2:108619:106896,CCC(C)CN1CCC(N[C@H]2CC[C@H](N(C)C)C2)CC1,VNLCLKHLCZFQAK-HGVHAKBWSA-N
rxn:2:108619:140271,CCC(N[C@H]1CC[C@H](N(C)C)C1)C1CCCN(CC(C)C)C1,LHPJFGSAPGYXNQ-YBXZHIRMSA-N
rxn:2:108619:69916,CCCC(CN1CCC(C)C1)N[C@H]1CC[C@H](N(C)C)C1,GCAGKJYMCJGHOK-XGHPGWEVSA-N
rxn:2:114270:136189,CCC(N[C@@H]1CC[C@H](N(C)C)C1)C1CCN(CC(C)C)CC1,JMYDIMWMZAUXQB-YTYFACEESA-N
rxn:2:115897:104771,Cc1nc(N(C)C2CCC(C)CC2)c(NC2CC3CCCN3C(C)(C)C2)[nH]1,BHSRCTRVNOXRKJ-UHFFFAOYSA-N
rxn:2:116276:104771,CN(C)[C@@]1(C)CCC[C@@H]1NC1CC2CCCN2C(C)(C)C1,WOHLOBKDRUXTSN-OBQMCRIKSA-N
rxn:2:116764:120901,Cc1nc(N(C)C2CCCC2)c(NC2CCN3C(CCC3(C)C)C2)[nH]1,FKSOINHXEOSAFE-UHFFFAOYSA-N
rxn:2:116872:84580,CCC1CCCN(CC2CC(C)CCC2NCC=NN(C)C)C1,WJYSUENBMNQVLZ-UHFFFAOYSA-N
rxn:2:117382:110396,CCC1CCCN(CCCC(C)N[C@H]2C[C@H](N(C)C)C2)C1,DFWJNQZJSRTRPD-VNGAXPGBSA-N
rxn:2:130208:91227,CN(c1nccc(NC2CCCC([Si](C)(C)C)C2)n1)[C@@H]1CCCC[C@H]1F,MOZUGPMDSODXDT-OPQOLIRYSA-N
rxn:2:132798:110396,CCC1CCCN(CCCC(C)N[C@H]2C[C@@H](N(C)C)C2)C1,DFWJNQZJSRTRPD-OWCVQMPJSA-N
rxn:2:136189:114270,CCC(N[C@@H]1CC[C@H](N(C)C)C1)C1CCN(CC(C)C)CC1,JMYDIMWMZAUXQB-YTYFACEESA-N
rxn:2:138956:97205,CN1CCC(CN(C)Cc2cc(NC3CCC4CCCN4CC3)n[nH]2)C1,HQSVEUFTIFZQDK-UHFFFAOYSA-N
rxn:2:140601:106896,CCC(C)CN1CCC(N[C@H]2CC[C@@H](N(C)C)C2)CC1,VNLCLKHLCZFQAK-MWSTZMHHSA-N
rxn:2:69916:108619,CCCC(CN1CCC(C)C1)N[C@H]1CC[C@H](N(C)C)C1,GCAGKJYMCJGHOK-XGHPGWEVSA-N
rxn:2:71368:105812,CCC(NCc1ccc(N(C)C)nc1C)C1CCCCN1C1CCCC1,KLCNJOCRADOPAL-UHFFFAOYSA-N
rxn:2:74555:93858,CCN1CCC(CN2CCC(N[C@]3(C)C[C@H](N(C)C)C3)C(C)C2)C1,QXFUQOUBKLROMC-CSOSEACMSA-N
rxn:2:76567:69184,CN1CCCC(Oc2ccc(NC3CC([Si](C)(C)C)C34CCC4)nn2)C1,MJGIIRXZXGMZCP-UHFFFAOYSA-N
rxn:2:77056:104771,CN(C)C[C@@H]1CCC[C@@H]1NC1CC2CCCN2C(C)(C)C1,KIZOMIMBXCQRIP-OTBWCIGPSA-N
rxn:2:79590:103758,CC(C)Oc1nc(N(C)C)ccc1NC1CCCCCN2CCCCC12,QFZIRWMTYFYUPH-UHFFFAOYSA-N
rxn:2:83314:108619,CCCC(N[C@H]1CC[C@H](N(C)C)C1)C1CCN(CC(C)C)CC1,GAALKRSDOWBMJE-NFBCFJMWSA-N
rxn:2:84580:116872,CCC1CCCN(CC2CC(C)CCC2NCC=NN(C)C)C1,WJYSUENBMNQVLZ-UHFFFAOYSA-N
rxn:2:87074:141384,CC1CC(C)CN(CCNC2CCCC(N(C)C)C2)C1,HFSDSFLWPJYAKI-UHFFFAOYSA-N
rxn:2:91227:130208,CN(c1nccc(NC2CCCC([Si](C)(C)C)C2)n1)[C@@H]1CCCC[C@H]1F,MOZUGPMDSODXDT-OPQOLIRYSA-N
rxn:2:91323:154363,COc1ccsc1C(NCC1COCCOCCOCCOCCO1)c1ccc2c(c1)CCCCO2,QVPBAFUQTMPLRT-UHFFFAOYSA-N
rxn:2:91323:157009,COc1cc(C)ccc1-c1cccc2c1CCC2NCC1COCCOCCOCCOCCO1,FUGKECWCFHBGJI-UHFFFAOYSA-N
rxn:2:91323:159332,COc1cc2c(cc1-c1cccc3cc[nH]c13)CCC2NCC1COCCOCCOCCOCCO1,OKRPYFQZQDCICL-UHFFFAOYSA-N
rxn:2:98519:119269,COc1ccc2c(c1)C(NCc1cc(COC3CCCCCC3)c(C)o1)C(OC)CO2,XTTIXVMZDVCNHC-UHFFFAOYSA-N
rxn:2:99006:104771,CN(C)CC1CCCN1CCNC1CC2CCCN2C(C)(C)C1,CWGQYJAWGCTBMY-UHFFFAOYSA-N
046C6D0838B1D30D_A7ABDEA6EE9FDABD_6041_UN,C1(=NC=C(O1)C2CCC2)NC3CCN(CCN(C)C)CC3,NLGRQIUZUPEWRR-UHFFFAOYSA-N
070279D49CAA7EB2_448FA006A9CAD5E2_6003_UN,O(C1=CC2=C(C=C1)OCCO2)C4=CC3=C(C=N[NH]3)C=C4[N](=O)=O,TVAWMKWQSUOBOO-UHFFFAOYSA-N
07E64E0DF99377CB_59BB9E5099D6F62A_7022_UN,C1(=C(OC=C1)Cl)NC2=CC=CC3=C2OCCC3N(C)C,VYOKDOFNIBDGFT-UHFFFAOYSA-N
080A0DE3EAF2BB1D_26169C255CBFE42E_7019_UN,CN1CC2=C(C1)C=CC(=C2)C=CC4=CC(=C3OCCCOC3=C4)Cl,QYHCWCYDEYUUDR-UHFFFAOYSA-N
0AC2EE947FD23CC5_90716B060B284A7E_7022_UN,C1(=C(C=CC=C1)C2CCC2)NC[C@@H]3COC[C@H]3N(C)C,QSLGASOOVSKMMQ-RHSMWYFYSA-N
0AC2EE947FD23CC5_AD1354C3E29F169E_6041_UN,C1(=C(C=CC=C1)C2CCC2)NC[C@@H]3COC[C@H]3N(C)C,QSLGASOOVSKMMQ-RHSMWYFYSA-N
0B91793FEFAC4D71_51A5DB938BD53FDF_6035_UN,O(CC1=C(C=C(C=C1)[N](=O)=O)Br)C3=CC=C(C2=CC=C(CN)C=C2)C=C3,RNEBNHACYXAZAG-UHFFFAOYSA-N
0E063B2140E84A33_0143E2896CC3777B_6041_UN,FC1=C(C=C(C=C1)NC3=CC2=C(N(C)CC2)C=C3)C4OCCO4,KBESXUHBYYJBRM-UHFFFAOYSA-N
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1B47B657DD1F2086_D8599B11E0514440_6041_UN,COCC1=C(C=CC(=C1)[N](=O)=O)NCCCOC2=CC=CC(=C2)C,JMIRUHCTLHZTIO-UHFFFAOYSA-N
1C0066E63DC00FB7_35BC09CFD63EA7D8_6041_UN,C[N]1N=C(C=C1NCC2(N(C)C)CCCCC2)C3CCCC3,IOLQEUGZYFCSES-UHFFFAOYSA-N
1C17FA8C45170EC8_0FD3E01D972769E5_6041_UN,CC1=NC(=CC(=C1)NCC(N(C)C)C2CCCCC2)C,ZVFJNMJHBRVDCU-UHFFFAOYSA-N
1FD0389A058FC87A_3E827A94537E361D_6026_UN,[S](=O)(=O)(C2=C1SC=CC1=CC=C2)N4CC(C3=CC=CC(=C3)OC)OCC4,YLSFAJWGVYUUET-UHFFFAOYSA-N
23176EA9A6D751C7_8D2B4A9C509DB1FD_7022_UN,COCCOC1=CC2=C(C=C1)C=C(C=C2)OC3=CC(=C(C=C3)[N](=O)=O)C,XKPJRJVLCOCIML-UHFFFAOYSA-N
2467F278AF361951_121C7DDF026ADD3F_6041_UN,CC1=C(C=C(C(=C1)C)[S](=O)(=O)F)NCCC2=C(C=C(OC)C=C2)OC,WMTKNRBGBSWWNO-UHFFFAOYSA-N
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2724AD4471F85942_6B6BA7281C96CE5D_6041_UN,FC1=C(C=C(C=C1)C=C)NCC(N(C)C)C2CCCCC2,UBZJEGZNLFKHKL-UHFFFAOYSA-N
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283A6846CEDC6EB5_C405110175D3655A_6035_UN,CC3(C)[C@@H](OC1=CC2=C(C=C1)CCCN2)[C@H]4CCCN[C@@H]34,ATSFNSQZQNPXEP-UAGQMJEPSA-N
2C119C1347F098BC_EFED97B481CFE891_6041_UN,C1(=NC=C(O1)C2CC2)NCCN3CCC(N(C)C)CC3,NEAQAWFOWFLTIC-UHFFFAOYSA-N
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rxn:2:102097:91227,CN(c1ncc(NC2CCCC([Si](C)(C)C)C2)cn1)[C@@H]1CCCC[C@H]1F,GKUPYVCPTLUGIH-JDGDGYACSA-N
rxn:2:103095:131521,CC1CN(CCNC2COC3(CCC3)C2)CC(C)N1C,UNBLUEAFZDNJMJ-UHFFFAOYSA-N
rxn:2:114147:105396,CC1CCN(CCCCC(C)NC[C@H]2C[C@@H](N(C)C)C2)CC1,RKLNMMHVAVIPNW-YQQQUEKLSA-N
rxn:2:114231:69184,CCN1CCCC(Oc2ccc(NC3CC([Si](C)(C)C)C34CCC4)nn2)C1,OOBBVLOINQOFCR-UHFFFAOYSA-N
rxn:2:115515:138956,CN1CCC(CN(C)Cc2cc(NC3CC4CCCCC4C3)n[nH]2)C1,UPKPWNCFQTYCSX-UHFFFAOYSA-N
rxn:2:127131:136843,CCC1(C)CCC(NCCN2CCC[C@H](N(C)C)C2)CC1,MNKZPMGXISOOAR-ADKAHSJRSA-N
rxn:2:131521:103095,CC1CN(CCNC2COC3(CCC3)C2)CC(C)N1C,UNBLUEAFZDNJMJ-UHFFFAOYSA-N
rxn:2:131521:139812,CC1CN(CCNC2CCOC3(CC3)C2)CC(C)N1C,NDZVKXRYKFUKNH-UHFFFAOYSA-N
rxn:2:131793:71115,CC1CCCCC1N(C)Cc1cccnc1NC1CCC(N(C)C)CC1,BFFICRPOHNOSOI-UHFFFAOYSA-N
rxn:2:138956:109191,CN1CCC(CN(C)Cc2cc(NC3CCCN4CCCC4C3)n[nH]2)C1,IVHKKUYVQCUGJT-UHFFFAOYSA-N
rxn:2:138956:115515,CN1CCC(CN(C)Cc2cc(NC3CC4CCCCC4C3)n[nH]2)C1,UPKPWNCFQTYCSX-UHFFFAOYSA-N
rxn:2:68197:71865,CCCC1(C)CCC(NCCN2CC[C@H](N(C)C)C2)CC1,KBVRFHRUFDVBJK-ADKAHSJRSA-N
rxn:2:69184:114231,CCN1CCCC(Oc2ccc(NC3CC([Si](C)(C)C)C34CCC4)nn2)C1,OOBBVLOINQOFCR-UHFFFAOYSA-N
rxn:2:69184:84840,CN1CCCC(Oc2ncc(NC3CC([Si](C)(C)C)C34CCC4)cn2)C1,GQNCUYJACFISNZ-UHFFFAOYSA-N
rxn:2:71115:131793,CC1CCCCC1N(C)Cc1cccnc1NC1CCC(N(C)C)CC1,BFFICRPOHNOSOI-UHFFFAOYSA-N
rxn:2:84473:132617,COc1cc(C2CC2CCNCC2CCCCN2CC2CC2)cc2c1OCO2,XTUDEXZWLSUYPJ-UHFFFAOYSA-N
rxn:2:84840:69184,CN1CCCC(Oc2ncc(NC3CC([Si](C)(C)C)C34CCC4)cn2)C1,GQNCUYJACFISNZ-UHFFFAOYSA-N
rxn:2:90234:138956,CN1CCC(CN(C)Cc2cc(NC3CC4CCCCCC4C3)n[nH]2)C1,OYGPJNMFPKUTSY-UHFFFAOYSA-N
rxn:2:94145:119375,CCC(CN(C)C1CC1)NC[C@@H]1CCCC[C@@H]1N(C)C,ZHWLNWNYZJIHKA-AYWPPYMVSA-N
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rxn:1:49338:39006,Cc1cc(F)cnc1-c1cn([C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2N2CCCCCC2)nn1,KTGYEPGLHNXVIO-UXHICEINSA-N
rxn:1:53127:32108,COc1cc(C)c2c(c1)CCC1C2CCC2(C)C1CC[C@@]2(O)c1cn([C@H]2C[C@@H](N)C2)nn1,FXTDUNFUONABCV-OAAROZEPSA-N
rxn:2:101017:138956,CN1CCC(CN(C)Cc2cc(NC3CCC4CCCCC4C3)n[nH]2)C1,QIPMTAXASRGDCI-UHFFFAOYSA-N
rxn:2:102597:104771,CN(C)[C@@H]1CCCC[C@@H]1NC1CC2CCCN2C(C)(C)C1,JWFNICMVFBNPKH-SJJHQCBESA-N
rxn:2:104771:102597,CN(C)[C@@H]1CCCC[C@@H]1NC1CC2CCCN2C(C)(C)C1,JWFNICMVFBNPKH-SJJHQCBESA-N
rxn:2:104771:106465,CN(C)[C@H]1CCC[C@@H]1NC1CC2CCCN2C(C)(C)C1,JIWUPWBKMYNKMA-CKUJCDMFSA-N
rxn:2:104771:113490,CN(C)[C@@H]1CCC[C@@H]1NC1CC2CCCN2C(C)(C)C1,JIWUPWBKMYNKMA-SSHXOBKSSA-N
rxn:2:104771:121631,CN(C)C1(CNC2CC3CCCN3C(C)(C)C2)CCC1,PNWJWJBSRQLWQD-UHFFFAOYSA-N
rxn:2:104771:125848,CN(Cc1cc(NC2CC3CCCN3C(C)(C)C2)no1)C1CCCCC1,QLCFWHINYQCNIE-UHFFFAOYSA-N
rxn:2:104771:131793,CC1CCCCC1N(C)Cc1cccnc1NC1CC2CCCN2C(C)(C)C1,JCDNDCJECNMFHX-UHFFFAOYSA-N
rxn:2:104771:138255,CN(C)CC[C@H]1CC[C@@H](NC2CC3CCCN3C(C)(C)C2)CC1,FKHWWTKYTQZZRR-LPOKXYRGSA-N
rxn:2:105396:108619,CC1CCN(CCCCC(C)N[C@H]2CC[C@H](N(C)C)C2)CC1,XKELMNLMAAGECV-MNNMKWMVSA-N
rxn:2:106927:116028,CN(CC1CC1)CC1CCCCCC1NCc1ccnc(OC2CC2)c1,KMEAJDCXWUMMAE-UHFFFAOYSA-N
rxn:2:108619:104771,CN(C)[C@H]1CC[C@H](NC2CC3CCCN3C(C)(C)C2)C1,SBXMCNSOXDULHF-UIDBIOKJSA-N
rxn:2:108619:105396,CC1CCN(CCCCC(C)N[C@H]2CC[C@H](N(C)C)C2)CC1,XKELMNLMAAGECV-MNNMKWMVSA-N
rxn:2:114231:117113,CCN1CCCC(Oc2ccc(NC3CCCCC3CN(C)C)nn2)C1,QRPUUCMPFOQNKZ-UHFFFAOYSA-N
rxn:2:116630:92001,CN(Cc1csc(NC2CCC(C)(C)C3CC23)n1)C1CCCCCC1,LJAVGSWXGAXIJW-UHFFFAOYSA-N
rxn:2:117113:125848,CN(C)CC1CCCCC1Nc1cc(CN(C)C2CCCCC2)on1,AOMMLGFEVVALJR-UHFFFAOYSA-N
rxn:2:121631:104771,CN(C)C1(CNC2CC3CCCN3C(C)(C)C2)CCC1,PNWJWJBSRQLWQD-UHFFFAOYSA-N
rxn:2:125133:141454,CN(Cc1ccco1)C1CCC(ONC(CC2CC2)CC2CC2)CC1,BFPCPGZJWHCILQ-UHFFFAOYSA-N
rxn:2:125848:104771,CN(Cc1cc(NC2CC3CCCN3C(C)(C)C2)no1)C1CCCCC1,QLCFWHINYQCNIE-UHFFFAOYSA-N
rxn:2:135101:130227,CCN1C(CN[C@H]2CCCC[C@@H]2N(C)C)CCCC1C(C)C,XRHHHVLYHSEYET-JEVOJNTISA-N
rxn:2:136189:104771,CN(C)[C@H]1CC[C@@H](NC2CC3CCCN3C(C)(C)C2)C1,SBXMCNSOXDULHF-CIDNJEQPSA-N
rxn:2:138956:100219,CN1CCC(CN(C)Cc2cc(NC3CCCC4CCCC43)n[nH]2)C1,BBYUSSZKFTUHDB-UHFFFAOYSA-N
rxn:2:138956:101017,CN1CCC(CN(C)Cc2cc(NC3CCC4CCCCC4C3)n[nH]2)C1,QIPMTAXASRGDCI-UHFFFAOYSA-N
rxn:2:138956:101831,CN1CCC(CN(C)Cc2cc(NC3CCC4CCCCC43)n[nH]2)C1,SNNURLRTIQSQQS-UHFFFAOYSA-N
rxn:2:138956:96396,CN1CCC(CN(C)Cc2cc(NC3CC(C4CCCC4)C3)n[nH]2)C1,AXPRFALIYBUHTH-UHFFFAOYSA-N
rxn:2:67851:98870,CCN1CC[C@H](NC2CCC(Cc3ccc4c(c3)CCCS4)CC2)[C@H](F)C1,STTAWUBTZGHQOL-CDMHEIPLSA-N
rxn:2:69577:156116,COC1CCCCC1CCNC(CN1CCc2ccccc2C1)c1ccc2c(c1)OCO2,CDVWCRDRISLIKA-UHFFFAOYSA-N
rxn:2:73371:77220,CN1CCC(CCONC(CN2CCCCC2)c2ccc3c(c2)OCO3)CC1,MOQFVQBDADAWNZ-UHFFFAOYSA-N
rxn:2:73371:93658,CN1CCC(CCONC(CN2CCCC2)c2ccc3c(c2)OCO3)CC1,MRPHXRZXPVHUDK-UHFFFAOYSA-N
rxn:2:82358:93754,CC1CC(NOCC2CCCCN2C(C)(C)C)c2cc3c(cc2O1)OCO3,ZSBXQWDRDXCVQT-UHFFFAOYSA-N
rxn:2:82377:94905,CC1COc2ccccc2C1NCC1CCC(COC2CCCCC2)O1,RVWUVCMPGAQUBU-UHFFFAOYSA-N
rxn:2:83637:141471,CC1CCCC(CNCCC#CCN2CCCC2)N1C,LPNLAEBOAYWYLA-UHFFFAOYSA-N
rxn:2:85458:104771,CN(C)C1CCC(N(C)CCNC2CC3CCCN3C(C)(C)C2)CC1,CSZMEAVKJNRHKN-UHFFFAOYSA-N
rxn:2:87971:104771,CN(C)CC[C@H]1CC[C@H](NC2CC3CCCN3C(C)(C)C2)CC1,FKHWWTKYTQZZRR-POSCCBCBSA-N
rxn:2:88937:91402,CC1CCCCC1N(C)Cc1cc(CNC2CCCC2N(C)C)no1,UWTQGBBBLRVOQF-UHFFFAOYSA-N
rxn:2:91402:88937,CC1CCCCC1N(C)Cc1cc(CNC2CCCC2N(C)C)no1,UWTQGBBBLRVOQF-UHFFFAOYSA-N
rxn:2:94584:108451,CN(CC1CC1)CC1CCCCC1NCc1ccnc(OC2CCC2)c1,OICZCIHMOXJTBB-UHFFFAOYSA-N
rxn:2:96396:138956,CN1CCC(CN(C)Cc2cc(NC3CC(C4CCCC4)C3)n[nH]2)C1,AXPRFALIYBUHTH-UHFFFAOYSA-N
rxn:2:98870:67851,CCN1CC[C@H](NC2CCC(Cc3ccc4c(c3)CCCS4)CC2)[C@H](F)C1,STTAWUBTZGHQOL-CDMHEIPLSA-N
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rxn:2:101921:70056,CN1CCC(CCNC2CCCCC2OC2CC2)c2cc3c(cc21)OCCO3,WEQKRCNAZPJRNP-UHFFFAOYSA-N
rxn:2:101921:72101,CN1CCC(CCNC2CCC(OC3CC3)CC2)c2cc3c(cc21)OCCO3,UNOFCEMYVFBXSV-UHFFFAOYSA-N
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rxn:2:143211:92796,COC1CC2(CC(NCCN3CCCC3Cc3coc4ccccc34)CCO2)C1,NMZYKLJYYCEKLO-UHFFFAOYSA-N
rxn:2:166105:128918,COc1cc(C)c2[nH]c3c(c2c1)CCCC3CNC(c1ccc2c(c1)CCCO2)C1COCCO1,BZUNGELXZBTGSI-UHFFFAOYSA-N
rxn:2:67039:82786,CN(CCC1CCOCC1)C1CCCCC1NC1CCc2cc(OCC3CC3)ccc21,WUUAPKHDBIJLAF-UHFFFAOYSA-N
rxn:2:71157:119935,CN1CCC(CCNC2CCCc3cc(OCC4CC4)ccc32)(C2CCOCC2)CC1,RBONNBCTOAXXMA-UHFFFAOYSA-N
rxn:2:71157:131804,CN1CCC(CCNC2CCCc3ccc(OCC4CC4)cc32)(C2CCOCC2)CC1,FHCFTPXMRAWSEY-UHFFFAOYSA-N
rxn:2:79674:131804,CN1CCC(N2CCC(CCNC3CCCc4ccc(OCC5CC5)cc43)CC2)CC1,RFRYFDGCFWSVMN-UHFFFAOYSA-N
rxn:2:80967:167899,COc1cc2c(cc1-c1ccc3cc[nH]c3c1)CCC2NCC1CCC(CN2CCOC3CCCC32)O1,IYPUKZHVNDKRQX-UHFFFAOYSA-N
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rxn:2:103947:101985,CN1[C@H]2CCC(Nc3nnc(C45CC6CC(CC(C6)C4)C5)o3)[C@@H]1CC2,LPMLZHJNPUVFJP-UAQOUZJVSA-N
rxn:2:104426:131199,CC1CC(C)CN(CCCC(C)NC2CCCC(N(C)C)C2)C1,FVRFXVMMMCQIPZ-UHFFFAOYSA-N
rxn:2:106710:79084,CC1CC2C(CC1NC[C@@H]1CCCN1C)[C@H]1CC[C@@H]2C1,KKUKTYSMLCBUGK-VUKIHSGCSA-N
rxn:2:111265:129456,COc1ccc2c(c1)CCN1CCC(NCC(C)CCC3CCOCC3)CC21,PZVVFCNSZWXYPL-UHFFFAOYSA-N
rxn:2:111618:79084,CC1CC2C(CC1NCC1CC3CCC(C1)N3C)[C@H]1CC[C@@H]2C1,AONFNIGDSNQIKI-KVUJKJAFSA-N
rxn:2:117382:105396,CC1CCN(CCCCC(C)N[C@H]2C[C@H](N(C)C)C2)CC1,QRCVTXNSZWWGIW-ZNUUHSPMSA-N
rxn:2:117596:133736,COc1ccc(C)c2c1CCOCC2NOC1CCCN(CCC(C)C)C1,QCGXDJIRCWBHQC-UHFFFAOYSA-N
rxn:2:119269:137630,COc1ccc2c(c1)C(NC(COC1CCCC1)c1ccc3c(c1)OCO3)C(OC)CO2,UZFCMNRERNBTOO-UHFFFAOYSA-N
rxn:2:128428:95426,CN1C[C@@H]2OCC(NC3C[C@@H]4C[C@H]5C[C@@H](C4)[C@@H]3C5)CO[C@H]2C1,HUCVUCJNCQYPRP-OETKTPTLSA-N
rxn:2:138382:133317,COCC(CC1CCOCC1)NCCCN1CCOCC2CCCC21,NECWOCNZXHOOCF-UHFFFAOYSA-N
rxn:2:138884:79084,CC1CC2C(CC1NCC1COCCN1C)[C@H]1CC[C@@H]2C1,FJYUBEQUZBHWKV-UEJHBMSISA-N
rxn:2:70216:133774,CN1C2CCCC1C(Nc1nnc(C34CC5CC(CC(C5)C3)C4)[nH]1)C2,XNOVGFCBMDUMPG-UHFFFAOYSA-N
rxn:2:71950:79084,CC1CC2C(CC1N[C@H]1CC[C@@H]3CC[C@H]1N3C)[C@H]1CC[C@@H]2C1,RZEFISCOSZJCTO-NARCQQFQSA-N
rxn:2:72863:80088,COc1ccc2c(c1)OCCN(CCNC(CC1=NCCO1)c1ccc3c(c1)OCO3)C2,LRIABZZIBCQMGY-UHFFFAOYSA-N
rxn:2:74555:85798,CCC1CCCCCN1CCC(C)N[C@]1(C)C[C@H](N(C)C)C1,AIUXZHUGAKTPOI-YHFFBGSDSA-N
rxn:2:78620:115829,COC1(CNC(CCC2CCCC2)c2ccc3c(c2)CCC3)COCCOC1,IPNMBFBOWWCCDH-UHFFFAOYSA-N
rxn:2:79084:111618,CC1CC2C(CC1NCC1CC3CCC(C1)N3C)[C@H]1CC[C@@H]2C1,AONFNIGDSNQIKI-KVUJKJAFSA-N
rxn:2:79084:138884,CC1CC2C(CC1NCC1COCCN1C)[C@H]1CC[C@@H]2C1,FJYUBEQUZBHWKV-UEJHBMSISA-N
rxn:2:79084:84010,CC1CC2C(CC1NCC1CCC3CCC(C1)N3C)[C@H]1CC[C@@H]2C1,KMMWBIVGKGQGAZ-DYBAVZSBSA-N
rxn:2:80088:81409,COc1cc2c(cc1OC)C(CNC(CC1=NCCO1)c1ccc3c(c1)OCO3)OCC2,YVIOSMNRLSXKHY-UHFFFAOYSA-N
rxn:2:87074:119375,CCC(CN(C)C1CC1)NCCN1CC(C)CC(C)C1,JNXIYUOJRNSQEV-UHFFFAOYSA-N
rxn:2:95426:128428,CN1C[C@@H]2OCC(NC3C[C@@H]4C[C@H]5C[C@@H](C4)[C@@H]3C5)CO[C@H]2C1,HUCVUCJNCQYPRP-OETKTPTLSA-N
rxn:2:99008:119375,CCC(CN(C)C1CC1)NC(CN(C)C)C1CCCCC1,CXXSSJULUIEUGT-UHFFFAOYSA-N
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rxn:2:106465:72598,CCCN1C2CCC1CC(N[C@H]1CCC[C@@H]1N(C)C)C2,QZSBCIQYHSSZMC-WIJBJCKWSA-N
rxn:2:106465:85501,CCCN1C2CCCC1CC(N[C@H]1CCC[C@@H]1N(C)C)C2,CJWPHIAVZXQOSO-PAOLREHBSA-N
rxn:2:111365:162898,COc1cc2c(cc1-c1ccc3c(c1)CCO3)CCC2NCC1CCC(C2CCCO2)O1,WFLOZABRVIPBPD-UHFFFAOYSA-N
rxn:2:120397:112596,COc1cc2c(c3c1C(NCc1coc(CN4CCOC5CCCC54)c1)CC(C)O3)CCO2,NOPQICIZKDVNAX-UHFFFAOYSA-N
rxn:2:124093:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCC1CN2CCCCC2CO1,QMYDXBXZFBERNM-UHFFFAOYSA-N
rxn:2:124093:155490,COc1ccc2ccccc2c1C(CN1CCCCC1)NCC1CN2CCCCC2CO1,OFZGMTIJJQSAED-UHFFFAOYSA-N
rxn:2:124093:158038,COCOc1ccc(C)cc1-c1cccc2c1C(NCC1CN3CCCCC3CO1)CO2,BVQQPLBKNTYELD-UHFFFAOYSA-N
rxn:2:133328:128544,CN1CCCC(ONC2CCCC2CCc2ccc3c(c2)OCCO3)C1,HHCQEMPQSUCOBW-UHFFFAOYSA-N
rxn:2:133328:85154,CN1CCCC(ONC2CCCCC2CCc2ccc3c(c2)OCO3)C1,VFVXUENEMKKNPK-UHFFFAOYSA-N
rxn:2:135101:85501,CCCN1C2CCCC1CC(N[C@H]1CCCC[C@@H]1N(C)C)C2,FWZCSRWPDQPPMG-QKBRSHRXSA-N
rxn:2:136611:121694,CN(C)CCN1CCCC1CNCc1ccc(C2CCN(C)CC2)nc1,IAYODMUDQXERQG-UHFFFAOYSA-N
rxn:2:138062:148172,COc1cccc2c1S(=O)(=O)CC(C)C2NCCCN1C2COCC1C2,IMCUPQTYHZIYSA-UHFFFAOYSA-N
rxn:2:138924:102071,COc1cc(CN2CCCCCC2)ccc1CNC1CCCCc2cc3c(cc21)OCO3,MRWQZEAQTHQKSL-UHFFFAOYSA-N
rxn:2:140824:129456,COc1ccc2c(c1)CCN1CCC(NCC3CCC(CN4CCOCC4C)O3)CC21,FCOBOJGGPAGMSE-UHFFFAOYSA-N
rxn:2:141581:129712,COCC1CCC(NCC2CCN(Cc3ccc(C4CC4C)o3)CC2)CO1,VFUDUIFVZGTGBG-UHFFFAOYSA-N
rxn:2:67358:94672,CCC(CN(CC)C1CCCCC1)N[C@H](CN(C)C)C1CCCCC1,ZTJCOZSBRRBTKX-LWMIZPGFSA-N
rxn:2:72598:106465,CCCN1C2CCC1CC(N[C@H]1CCC[C@@H]1N(C)C)C2,QZSBCIQYHSSZMC-WIJBJCKWSA-N
rxn:2:73789:111423,COc1cc2c(cc1OC)C(NCC1(CN3CCOC4CCCC43)CCOC1)CO2,IQIBFWGSGMUBGX-UHFFFAOYSA-N
rxn:2:76294:133736,COCC(CN1CCOCC1)NC1COCCc2c(OC)ccc(C)c21,WXXRYINWSRFZLT-UHFFFAOYSA-N
rxn:2:80967:110925,COc1ccc(C)c2c1OCCC2NCC1CCC(CN2CCOC3CCCC32)O1,WIRPPDROQKRDRQ-UHFFFAOYSA-N
rxn:2:83644:84473,COc1cc(C2CC2CCNC2CCCCC2CN2CCCC2)cc2c1OCO2,AHGHSLPOYFVCRH-UHFFFAOYSA-N
rxn:2:84473:110551,COc1cc(C2CC2CCNC2CCN(C3CCOC3)CC2)cc2c1OCO2,LMPOCZJEZBLIPN-UHFFFAOYSA-N
rxn:2:84473:134293,COc1cc(C2CC2CCNCC(OC)C2CCOC2)cc2c1OCO2,COIXLECABBDPGS-UHFFFAOYSA-N
rxn:2:84473:139317,COc1cc(C2CC2CCNC2CCN(C3COC3)C2)cc2c1OCO2,GGNNYQMSWIGIQZ-UHFFFAOYSA-N
rxn:2:84473:139327,COc1cc(C2CC2CCNC2CCCC3(COC3)C2)cc2c1OCO2,ZQPBVOPZHUBTIT-UHFFFAOYSA-N
rxn:2:85154:133328,CN1CCCC(ONC2CCCCC2CCc2ccc3c(c2)OCO3)C1,VFVXUENEMKKNPK-UHFFFAOYSA-N
rxn:2:85373:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCC1CN2CCCC2CO1,KWBAGAQQOXITRN-UHFFFAOYSA-N
rxn:2:85501:135101,CCCN1C2CCCC1CC(N[C@H]1CCCC[C@@H]1N(C)C)C2,FWZCSRWPDQPPMG-QKBRSHRXSA-N
rxn:2:86045:80967,COc1cc(C)c2c(c1)OCC2NCC1CCC(CN2CCOC3CCCC32)O1,SMSKQCVOLRICNX-UHFFFAOYSA-N
rxn:2:86862:129712,COCC1CCC(NCC#Cc2ccc(CN3CCOCC3C)cc2)CO1,NKFHTVRAHCXEGM-UHFFFAOYSA-N
rxn:2:86976:92710,FC12CCCC(CC(Nc3ccc(N4CCC5(CCCCC5)CC4)nc3)C1)C2,RSIHFYJWCZFREG-UHFFFAOYSA-N
rxn:2:88287:95892,COc1cccc(C(CCN2CCOCC2)NC[C@@]23CCCN2C[C@@H](OC)C3)c1,NQPZJNYQZJTVIQ-LIMDNCRJSA-N
rxn:2:95529:100839,COc1cc(C2CC2CNC2CCOCC2CN2CCCCC2)cc2c1OCO2,WKHLCOMEKPYSDA-UHFFFAOYSA-N
rxn:2:98199:129712,COCC1CCC(NCCN2CCOC(c3ccc4c(c3)CCC4)C2)CO1,UWPCKNIUFJIPDZ-UHFFFAOYSA-N
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rxn:1:62297:11250,COc1cccc(N(Cc2cn(C3CC(n4ccc(=O)[nH]c4=O)OC3COP(=O)(O)O)nn2)S(C)(=O)=O)c1,TVSGFINLKMHWSF-UHFFFAOYSA-N
rxn:2:100965:104771,CC1CCC(N(C)CCNC2CC3CCCN3C(C)(C)C2)CC1,SWXIGJRAAPTTOR-UHFFFAOYSA-N
rxn:2:104873:128544,COCC1CCCCN1CCNC1CCCC1CCc1ccc2c(c1)OCCO2,QRYKBICAESIHGX-UHFFFAOYSA-N
rxn:2:109545:139616,Cc1cc2c(c(=O)n1C)C(NCCN1CCC(N(C)C)CC1)CC(C)O2,GCGXWACGBWOWFO-UHFFFAOYSA-N
rxn:2:138956:117197,CN1CCC(CN(C)Cc2cc(NC3CCC4CCCC4C3)n[nH]2)C1,XKLWOJYREFEHBI-UHFFFAOYSA-N
rxn:2:140824:140003,COC1CN(Cc2ccccc2)CCC1NCC1CCC(CN2CCOCC2C)O1,FWHRAENMMKAHTM-UHFFFAOYSA-N
rxn:2:69496:112138,COC1CC(C)CCC1NCc1cc(CN(C)C2CCOCC2)on1,KKCJOLKMLWMBDI-UHFFFAOYSA-N
rxn:2:75927:129457,COCC(C)(CC1CCOCC1)NC1COCCc2c(C)ccc(C)c21,NYFUKICVHOIRIM-UHFFFAOYSA-N
rxn:2:76154:104771,CN1CCC(CN(C)CCNC2CC3CCCN3C(C)(C)C2)CC1,YKCHTMBQQYZRQP-UHFFFAOYSA-N
rxn:2:76532:95529,COC1CCOC2(CCN(CCCNC3CCOCC3CN3CCCCC3)CC2)C1,ULWDMYLWHDBBRU-UHFFFAOYSA-N
rxn:2:76638:132559,CN(C)CC#CCCNC1CCN(C2CCN(C)CC2)CC1,DVGSSNLKFNENAJ-UHFFFAOYSA-N
rxn:2:77531:92796,COC1CC2(CC(NCCC3c4ccccc4CCN3CC3CC3)CCO2)C1,ZVTHHLNTCBRBMW-UHFFFAOYSA-N
rxn:2:85373:168980,COCOc1ccc(C)cc1-c1cccc2c1CCCC2NCC1CN2CCCC2CO1,ZBHRSUODNWZWST-UHFFFAOYSA-N
rxn:2:86037:104771,CN1CCN(Cc2cccnc2NC2CC3CCCN3C(C)(C)C2)CC1,BBMDIVASAGWJRT-UHFFFAOYSA-N
rxn:2:90151:91160,CN(C)CCN(C)C1CCC(NOCCN2CCN(C)CC2)CC1,RRHFUKVSMFSKFK-UHFFFAOYSA-N
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rxn:2:122442:71115,CC1CCC(N(C)Cc2ccoc2CNC2CCC(N(C)C)CC2)CC1,DFVNOKYARBZIPU-UHFFFAOYSA-N
rxn:2:124093:143651,COCOc1ccc(C)cc1-c1cccc2c1CCC2NCC1CN2CCCCC2CO1,GQIMSPWUNUDTCJ-UHFFFAOYSA-N
rxn:2:124093:162898,COc1cc2c(cc1-c1ccc3c(c1)CCO3)CCC2NCC1CN2CCCCC2CO1,PCWSQMYSBPSOSS-UHFFFAOYSA-N
rxn:2:124093:168980,COCOc1ccc(C)cc1-c1cccc2c1CCCC2NCC1CN2CCCCC2CO1,TXZIBBVECDHQEM-UHFFFAOYSA-N
rxn:2:131521:77748,CC1CN(CCNC2CCN3CCOC[C@@H]3C2)CC(C)N1C,JGRCDFOFJSECFC-GZUIOVLMSA-N
rxn:2:132798:105396,CC1CCN(CCCCC(C)N[C@H]2C[C@@H](N(C)C)C2)CC1,QRCVTXNSZWWGIW-AYHJJNSGSA-N
rxn:2:138956:70454,CN1CCC(CN(C)Cc2cc(NC3CCC4CCCCN4C3)n[nH]2)C1,QDHDZDBDPYXMRN-UHFFFAOYSA-N
rxn:2:141581:106977,COCC1CC(NCC2CCN(Cc3ccc(C4CC4C)o3)CC2)CCO1,OAMZBNGLOZIBLK-UHFFFAOYSA-N
rxn:2:151585:68597,COC1CCC2(CC1)CC(NCc1c(CN3CCOCC3)oc3ccccc13)CCO2,GVSZEWKITLJLIJ-UHFFFAOYSA-N
rxn:2:66263:128918,COc1ccc(OC)c2c1CCN2CCNC(c1ccc2c(c1)CCCO2)C1COCCO1,OUOSLOHFMJTCFF-UHFFFAOYSA-N
rxn:2:67144:133509,COc1ccc2c(c1)CCC(C)(C)C2NCCCN1CCC(N2CCOCC2)CC1,HJHOYOQPUGZATC-UHFFFAOYSA-N
rxn:2:67983:81729,COC1CCCN(CCCNC2CC(Cc3ccc4c(c3)OCO4)C2)C1,IPHKGRWOQFGEMI-UHFFFAOYSA-N
rxn:2:68854:78092,COc1ccc2c(c1)OCC(OC)C2NCC(C)Cc1c2c(c(C)c3c1OCC3)OCC2,ZCNHMKPCZJRBLH-UHFFFAOYSA-N
rxn:2:69990:137682,COc1ccc(CCN2CCCCC2C)cc1NCC1CCC(C)(C)CO1,DXJDAKJBXLWONZ-UHFFFAOYSA-N
rxn:2:74269:116337,Cc1cnc(C)c(CNC2CCCC2CN2CCC(CN(C)C)CC2)c1,DUYJTTBEBDQADM-UHFFFAOYSA-N
rxn:2:78092:124357,COc1ccc2c(c1)OCC(OC)C2NCC(C)CC1(c2ccc3c(c2)CCO3)COC1,NAMSFNHLQYOIJE-UHFFFAOYSA-N
rxn:2:80967:151236,COc1ccc2c(c1)-c1cccc3ccnc(c13)C2NCC1CCC(CN2CCOC3CCCC32)O1,MALFQRRQVOMAMB-UHFFFAOYSA-N
rxn:2:80967:78092,COc1ccc2c(c1)OCC(OC)C2NCC1CCC(CN2CCOC3CCCC32)O1,WAYNULBKRVZJNN-UHFFFAOYSA-N
rxn:2:80967:96847,COC1COc2ccc(C)cc2C1NCC1CCC(CN2CCOC3CCCC32)O1,WCBJSRANZFDSJW-UHFFFAOYSA-N
rxn:2:81988:131839,Cc1cccc(N(C)C)c1CNC1CCC(N2CCN(CC3CC3)CC2)CC1,XVXYZLDMQFDZEW-UHFFFAOYSA-N
rxn:2:87199:125290,COc1cccc2c1OCC(OC)C2NCCC1(c2ccc3c(c2)OCCCO3)COC1,SHBOGKABBCBHAU-UHFFFAOYSA-N
rxn:2:89164:106977,COCC1CC(NCCN(C)C[C@@H]2CCCN2C)CCO1,QWGFCBWPMKXICH-PCKAHOCUSA-N
rxn:2:95039:112596,COc1cc2c(c3c1C(NCC1CCN(CC4Cc5ccccc5O4)C1)CC(C)O3)CCO2,MUQMHGWBTDGZMU-UHFFFAOYSA-N
rxn:2:98199:129456,COc1ccc2c(c1)CCN1CCC(NCCN3CCOC(c4ccc5c(c4)CCC5)C3)CC21,ZMEYBEHWUCBNQZ-UHFFFAOYSA-N
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rxn:2:130940:92796,COC1CC2(CC(NCc3ccc(CN4CCCC4C4CCCC4)o3)CCO2)C1,PNUVUTOFZZPLAJ-UHFFFAOYSA-N
rxn:2:132245:123131,CN(C)C1(C)CCC(N[C@H]2CCCN3CCC[C@@H]23)CC1,FCJSLWVDYNACMY-YZUHTNEWSA-N
rxn:2:140527:129712,COCC1CCC(NCCc2ccccc2C2CCN3CCCC23)CO1,ADVWSLFBROCPFP-UHFFFAOYSA-N
rxn:2:142061:119423,Cc1cc2c(n1CCN(C)C)CCCC2NCCN1CCC[C@H](F)C1,TXAMWZXRLDQPRC-KKFHFHRHSA-N
rxn:2:156983:133672,COc1cc(C)c2[nH]c3c(c2c1)C(CNC1CCOCC1CN1CCOCC1)CCC3,WPEWUQSTGXCAFN-UHFFFAOYSA-N
rxn:2:68197:88126,CN(C)[C@H]1CCN(CCNC2CCC3(CCS3)CC2)C1,VTIPXURAFHYPFU-PCKAHOCUSA-N
rxn:2:68597:138672,COC1CCC2(CC1)CC(NCCC(C)c1ccc3c(c1)OCO3)CCO2,SKHBGYHRHRDINS-UHFFFAOYSA-N
rxn:2:68597:88948,COC1CCC2(CC1)CC(NCC#Cc1ccc3c(c1)OCO3)CCO2,VUWCTHCIKKDAKH-UHFFFAOYSA-N
rxn:2:71021:110333,CC1CC2CC(CNC3CCN(S(C)(=N)=O)CC3)(C2)O1,HLTXZRXDNYNTGB-UHFFFAOYSA-N
rxn:2:71548:92796,COC1CC2(CC(NCCN3CCC3c3ccc4c(c3)OCCCO4)CCO2)C1,LUCWOECRCCEQHM-UHFFFAOYSA-N
rxn:2:72101:127518,CC(C)N(C)C1CCN(CCNC2CCC(OC3CC3)CC2)C1,INUOTFDPGPHEPT-UHFFFAOYSA-N
rxn:2:73789:70570,COc1cccc2c1C(NCC1(CN3CCOC4CCCC43)CCOC1)COC2,FZFSTLURKGSKPU-UHFFFAOYSA-N
rxn:2:80849:84473,COc1cc(C2CC2CCNC2CCN(CC3CCCCN3C)C(C)C2)cc2c1OCO2,OOLYGVDZUHUYLN-UHFFFAOYSA-N
rxn:2:80967:74551,COc1cccc2c1C(NCC1CCC(CN3CCOC4CCCC43)O1)CO2,DILSKMCBNRTWOA-UHFFFAOYSA-N
rxn:2:84033:80967,COC1COc2c(C)cccc2C1NCC1CCC(CN2CCOC3CCCC32)O1,QXVFWZGLFLLTHE-UHFFFAOYSA-N
rxn:2:87993:121694,CN(C)CCN1CCCC1CNc1cccc(CN2CCN(C)CC2)n1,HDRJMYDWHCFNFA-UHFFFAOYSA-N
rxn:2:92796:120397,COC1CC2(CC(NCc3coc(CN4CCOC5CCCC54)c3)CCO2)C1,BRFZPLXJPUNMGY-UHFFFAOYSA-N
rxn:2:92796:130940,COC1CC2(CC(NCc3ccc(CN4CCCC4C4CCCC4)o3)CCO2)C1,PNUVUTOFZZPLAJ-UHFFFAOYSA-N
rxn:2:93036:77928,COCOc1cc2c(cc1C(C)NCc1ccc(N3CCN4CCCC4C3)cc1)CCO2,GBFIFTPPYYYYGF-UHFFFAOYSA-N
rxn:2:98639:118665,CO[C@@H]1C[C@H]2CC(Nc3ccc(C)c(N(C)C4CCOCC4)c3)C[C@H]2C1,UNFOJYYWJZJFHR-XPCSQFFZSA-N
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rxn:2:130220:146194,COc1ccc2c3c(cccc13)OCC2NCC1CCCCC1OCC1CCCCO1,NZXGRWXOBNMDHR-UHFFFAOYSA-N
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E36AA6BC8A677BDB_D4082D1E4832A84E_6041_UN,FC2=C(C=C1C=COC1=C2)NCC3(CN(C)C)CCC3,AMAUPVQDZLCONK-UHFFFAOYSA-N
E47BDFDA532FE013_277271E0AE62CEB3_6041_UN,C1(=C(C=CC=C1)N2CCOC2=O)NCCC3=CN=C(N(C)C)C=C3,ACLJNAWCBZBLKO-UHFFFAOYSA-N
E4C230912449DAAB_FD7AB862E1470E11_6026_UN,FC1=C(C=C(C=C1)[S](=O)(=O)N2CCCC2C3=C(C=CC(=C3)OC)OC)F,HBJFBVBUVUTWJY-UHFFFAOYSA-N
E701C52829776914_52ECE5E98D69B857_6041_UN,FC2=C1C=CN=C(C1=CC=C2)NC4=C(C=C3OCCCOC3=C4)[N](=O)=O,LVQFKFPGIQFAAZ-UHFFFAOYSA-N
E7303752D9EAA3A1_B285E0D86A9C3549_6038_UN,N(CC1C3CC2CC(CC1C2)C3)C(C4=CN=C(N(C)C)C=C4)=O,CLPARDQBJIPFBE-UHFFFAOYSA-N
EA603CAB813388B8_A94EE26FA64C84A0_6038_UN,N(CCC1C3CC2CC(CC1C2)C3)C(C4=CN=C(N(C)C)C=C4)=O,CDNPQXNWUVRZAS-UHFFFAOYSA-N
EBBCD831111387C9_E3B97C788300612E_6038_UN,COC1=C(C=C(C(=C1)[N](=O)=O)NC(C2=C(CC)C=CC(=C2)F)=O)F,NBLLSXZNXNSDMN-UHFFFAOYSA-N
EC205A17618A1F49_E337F24BCF850250_6038_UN,N(CC1=CC=C(O1)C2=CC=C(C=C2)[S](=O)(=O)N)C(C3=CC(=C(N(C)C)C=C3)F)=O,XOZMNZGGIFKFPX-UHFFFAOYSA-N
ECC697A59F5A9CC2_F63C6833C6A8EFF7_6041_UN,FC2=C1C=NC=CC1=CC(=C2)NC4=C(C=C3OCCCOC3=C4)[N](=O)=O,BTXYOJBPXMLLKS-UHFFFAOYSA-N
ED0C4C1654725088_548C6166786AD685_6026_UN,[S](=O)(=O)(C1=C(C=CC=C1)CC#N)N3CC(C2=CC(=CC(=C2)OC)F)CCC3,GAGSKTRXRBCFKX-UHFFFAOYSA-N
F17722F2E4289C92_05881872E8C64459_6038_UN,N(CC1C3CC2CC(CC1C2)C3)C(C4=C(N(C)C)C=CN=C4)=O,PWFKQAHYVMWFLZ-UHFFFAOYSA-N
F185DF586DC21950_A0EBBE4B027F7457_6039_UN,COC1=CC=C(C=C1)C3(OCCCCC2CCOCC2)CCC4(CC3)OCCO4,JFOJAUNRDQKIRI-UHFFFAOYSA-N
F22EFB937CFCDFD7_ACC235A0A61171AF_6041_UN,COC1=C(N=CC(=C1)[N](=O)=O)NCC2=C(C=CC(=C2)OC)F,VQFXFIHOYKMVEA-UHFFFAOYSA-N
F3213204A76355EE_C8EAD9AA580749C9_6038_UN,N(C1=CC2=C(C=C1)C(=CC=C2)[S](=O)(=O)N)C(CC3=CC(=CS3)C)=O,UQYGPQGAXNLBIJ-UHFFFAOYSA-N
F414986B88FF8798_B3746BD4C6C97E53_6039_UN,CC4(C)C[C@H](OCC[C@]12C[C@H]1CCC2)C3=C(C=CC(=C3)F)O4,VOOPULOLJDUQAV-XVGQJIODSA-N
F5BC7FD88DCDFBE1_3E9173EE53C7BC97_6039_UN,O(C2C1CCOC1C23CCCCC3)CC4=CC5=C(C=C4)OC(C)(C)C5,YKLRZGCIQBPNON-UHFFFAOYSA-N
F832DD8CEB72B5D5_766CCC4B7C78BC7A_6039_UN,O(C2(CCC1CO1)CCC2)CC3=CC4=C(C=C3)OC(C)(C)C4,XGTJVTBPUZCLGN-UHFFFAOYSA-N
FCA997CBF4A3A387_1EF7FDC90F511775_6034_UN,CC1=C(C3=C(N1CC2(CCC2)C#N)C=CC=C3)C4=CCNCC4,SNUQSBVDCKBHET-UHFFFAOYSA-N
FE075033BC75F342_842D80D681FF4174_6034_UN,CN(C)CC1=CN(C2=C1C=CC(=C2)F)CC3CCCCN3,CZIRROBRYCQUMP-UHFFFAOYSA-N
FEF66B0BAB4BA9D8_1C30DB70B1DF4B0B_6041_UN,COC1=CC(=C(C=C1)NCC3=C(OC2=CC=CC(=C2)[S](C)(=O)=O)N=CC=C3)N=[N]#N,MWSWJICJDJUFSJ-UHFFFAOYSA-N
FF6AFF25F7A7063A_429E9887DF847435_6035_UN,O(C1(CC1)C2=CC=C(C=C2)F)C4=C3CCCCC3=CC=C4,MSQALZMVEPLLOS-UHFFFAOYSA-N
rxn:1:49310:6274,Cc1cc(NCc2cn([C@H]3CCCC[C@H]3N3CCCN(C(=O)OC(C)(C)C)CC3)nn2)ncn1,DYNSEPRSGRQBIW-RTWAWAEBSA-N
rxn:2:100433:108555,CN(C)C1CC(Nc2oc3c(c2C2CCCCC2)C(N(C)C)CC3)C1,GUNUZEVQIYJSFA-UHFFFAOYSA-N
rxn:2:100859:92796,COC1CC2(CC(NCc3ccc(CN4CCN5CCCC5C4)cc3)CCO2)C1,MNOHWVBQEAEOSI-UHFFFAOYSA-N
rxn:2:100900:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCC1COc2cccnc2O1,HDAMAGNQZSBHHJ-UHFFFAOYSA-N
rxn:2:101737:137630,COc1ccc2c(c1)OCCCCC2NC(COC1CCCC1)c1ccc2c(c1)OCO2,HDKXMVFJBSTFRX-UHFFFAOYSA-N
rxn:2:101921:82872,CN1CCC(CCNC2CCC(OCC3CC3)CC2)c2cc3c(cc21)OCCO3,BDHIOFADXMIOQH-UHFFFAOYSA-N
rxn:2:101989:85254,CN(C)CC#CC(C)(C)NC1CCCN2CCCCC12,JRRVDXUPTGTZNS-UHFFFAOYSA-N
rxn:2:103581:170161,COc1ccc2cc(C3CC(C)CC(NCCCN4CCOCC5CCCCC54)C3)ccc2c1,NEXWBAYDPRYKMY-UHFFFAOYSA-N
rxn:2:104496:98679,Cc1ccc(OC2CCCCC2N(C)C)c(NC2CCN(C(C)C)CC2)c1,XRZONNPSADAZSD-UHFFFAOYSA-N
rxn:2:104873:85154,COCC1CCCCN1CCNC1CCCCC1CCc1ccc2c(c1)OCO2,LSTYZYMAOBRKRM-UHFFFAOYSA-N
rxn:2:105130:119375,CCC(CN(C)C1CC1)N[C@H]1CCC[C@@H](CN(C)C)C1,ZGMPRZUDONZFFV-TUOGLVOQSA-N
rxn:2:105481:104771,CC1CC(CN(C)CCNC2CC3CCCN3C(C)(C)C2)C1,QRSLODYDJLERRY-UHFFFAOYSA-N
rxn:2:106356:75001,CN1CCc2nn(CC3CCCCC3)c(NC3CC4CC3N(C)C4)c2C1,WEXYJIMKBWEMEI-UHFFFAOYSA-N
rxn:2:106465:135100,CCCN1C(CN[C@H]2CCC[C@@H]2N(C)C)CCCC1C(C)C,IBRNUXXJFCQVBS-JEVOJNTISA-N
rxn:2:106465:79084,CC1CC2C(CC1N[C@H]1CCC[C@@H]1N(C)C)[C@H]1CC[C@@H]2C1,MUAMHDKQIWSDEW-QFEAMZAPSA-N
rxn:2:107060:112596,COc1cc2c(c3c1C(NCCC1CCC(c4ccc5c(c4)OCO5)CC1)CC(C)O3)CCO2,KOMFZVWVHDOLLJ-UHFFFAOYSA-N
rxn:2:107864:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCC1CCc2cccnc2O1,TZLUPVXBYXGENK-UHFFFAOYSA-N
rxn:2:107892:119375,CCC(CN(C)C1CC1)N[C@@H]1CCC[C@H](CN(C)C)C1,ZGMPRZUDONZFFV-DLDKDUQYSA-N
rxn:2:108619:114270,CCC(N[C@H]1CC[C@H](N(C)C)C1)C1CCN(CC(C)C)CC1,JMYDIMWMZAUXQB-ADUPEVMXSA-N
rxn:2:108619:119164,CCCCN(C)CC1CCCCC1N[C@H]1CC[C@H](N(C)C)C1,KCISGMSMAWRVDS-YBXZHIRMSA-N
rxn:2:108619:128053,CCN(CC)CC1CCCC1N[C@H]1CC[C@H](N(C)C)C1,FHNKKQBOAMWBQW-YZUHTNEWSA-N
rxn:2:108619:130227,CCN1C(CN[C@H]2CC[C@H](N(C)C)C2)CCCC1C(C)C,FLXIIHBUKPKYHA-VYMRPNJYSA-N
rxn:2:108619:135100,CCCN1C(CN[C@H]2CC[C@H](N(C)C)C2)CCCC1C(C)C,NHLBVBKXGRECIA-YXWAVELNSA-N
rxn:2:108619:70459,CCN(CC)CC1CCCCC1N[C@H]1CC[C@H](N(C)C)C1,DCGQGEDQWXZBJC-SAGYGOJTSA-N
rxn:2:108619:85798,CCC1CCCCCN1CCC(C)N[C@H]1CC[C@H](N(C)C)C1,CINBOGWNJQBTFU-JEVOJNTISA-N
rxn:2:108619:94672,CCC(CN(CC)C1CCCCC1)N[C@H]1CC[C@H](N(C)C)C1,CFERAODUMDTWAI-SJQFFEKCSA-N
rxn:2:108619:98744,CCCC1(CN(C)C)CCC(N[C@H]2CC[C@H](N(C)C)C2)CC1,USWKZMRJXQTKJS-YBXZHIRMSA-N
rxn:2:109385:82872,CN1CCOC(c2ccc3c(c2)CCO3)C1CNC1CCC(OCC2CC2)CC1,OPWPLGYZTQJNMH-UHFFFAOYSA-N
rxn:2:112491:114860,CC1CCN(Cc2occc2CNC2CCC(CN(C)C)CC2)CC1,FMAAATSRRJKELQ-UHFFFAOYSA-N
rxn:2:112596:137630,COc1cc2c(c3c1C(NC(COC1CCCC1)c1ccc4c(c1)OCO4)CC(C)O3)CCO2,WGGJNXVDCDKKIB-UHFFFAOYSA-N
rxn:2:112631:112459,COCOc1ccc2c(c1)COCC2NCC(c1ccc2c(c1)CCO2)N1CCCCC1,SFQLNWZPBDAOPV-UHFFFAOYSA-N
rxn:2:114270:140601,CCC(N[C@H]1CC[C@@H](N(C)C)C1)C1CCN(CC(C)C)CC1,JMYDIMWMZAUXQB-PAMZHZACSA-N
rxn:2:115221:79084,CC1CC2C(CC1N[C@H]1C[C@H]3COC[C@@H](C1)N3C)[C@H]1CC[C@@H]2C1,OSOHTTKLEOHMNM-PLQYEXCDSA-N
rxn:2:115572:104771,CN(C)CC1CCCCN1CCNC1CC2CCCN2C(C)(C)C1,HCORMVCHRDWYGD-UHFFFAOYSA-N
rxn:2:115914:111089,CCN(CCNC1CCCC(CN(C)C)C1)[C@H]1CCCN(C)C1,OWAGDQHIVLRDEP-ACBHZAAOSA-N
rxn:2:119965:104771,Cc1cc(CCCN2CCCC2)c(C)c(NC2CC3CCCN3C(C)(C)C2)c1,QRFFJNSJWUJEEA-UHFFFAOYSA-N
rxn:2:123455:132673,COC1CCN(CC(NCCN2CC3COCC3C2)c2ccn(C)c2)CC1,NRCNNGXMPCCLJF-UHFFFAOYSA-N
rxn:2:124326:79084,CC1CC2C(CC1NC[C@H]1COCCN1C)[C@H]1CC[C@@H]2C1,FJYUBEQUZBHWKV-VUKIHSGCSA-N
rxn:2:125133:82872,CN(Cc1ccco1)C1CCC(ONC2CCC(OCC3CC3)CC2)CC1,WAXZSVUOPCQJRG-UHFFFAOYSA-N
rxn:2:127518:82872,CC(C)N(C)C1CCN(CCNC2CCC(OCC3CC3)CC2)C1,RVCIRVXQAMYSHL-UHFFFAOYSA-N
rxn:2:132088:93658,CN1CCC(COCCNC(CN2CCCC2)c2ccc3c(c2)OCO3)C1,XGJGWGSCGRVLHT-UHFFFAOYSA-N
rxn:2:132660:82872,CN1CC(CCNC2CCC(OCC3CC3)CC2)Cc2cc3c(cc21)OCCO3,QJCHSAVHTMCOQF-UHFFFAOYSA-N
rxn:2:134315:75001,CN1CCc2nn(CC3CCC3)c(CNC3CC4CC3N(C)C4)c2C1,DUBWJODGNFTRRB-UHFFFAOYSA-N
rxn:2:135101:133251,CCN1C2CCC(N[C@H]3CCCC[C@@H]3N(C)C)C1CC2,MLZVRDXHEIFSCZ-MWMRAWMSSA-N
rxn:2:135101:79084,CC1CC2C(CC1N[C@H]1CCCC[C@@H]1N(C)C)[C@H]1CC[C@@H]2C1,QLOAOZYZAAFJKK-ZRQUKSSNSA-N
rxn:2:138382:170161,COc1ccc2cc(C3CC(C)CC(NCCCN4CCOCC5CCCC54)C3)ccc2c1,SFBIVJYRANNNLM-UHFFFAOYSA-N
rxn:2:138555:141384,CC1CC(C)CN(CCCCNC2CCCC(N(C)C)C2)C1,PNAOQHLLQISHID-UHFFFAOYSA-N
rxn:2:138924:66687,COc1cc(CN2CCCCCC2)ccc1CNC1CC(C)CCc2cc3c(cc21)OCCCO3,KXIRWTCGDDIYLG-UHFFFAOYSA-N
rxn:2:138956:70601,CN1CCC(CN(C)Cc2cc(NC3CCCC4CC4CC3)n[nH]2)C1,SRUOFCTXQCEBQN-UHFFFAOYSA-N
rxn:2:140527:106977,COCC1CC(NCCc2ccccc2C2CCN3CCCC23)CCO1,ZZCVBLYLDYDZQV-UHFFFAOYSA-N
rxn:2:140527:92796,COC1CC2(CC(NCCc3ccccc3C3CCN4CCCC34)CCO2)C1,WWLCCFCMRCRHLH-UHFFFAOYSA-N
rxn:2:140601:126131,CC(CCCN1CCCCC1)N[C@H]1CC[C@@H](N(C)C)C1,ZSKWWYJHLIOPTH-LRUHZDSUSA-N
rxn:2:140749:142586,Cc1cc(C)c2[nH]c3c(c2c1)CCC3NCCC1CCCN(C)C2CCCCC12,MJKGNBNWANLFBJ-UHFFFAOYSA-N
rxn:2:140749:159316,Cc1cc(C)c2[nH]c3c(c2c1)CCCC3NCCC1CCCN(C)C2CCCCC12,CFKACFGTCCNYLU-UHFFFAOYSA-N
rxn:2:140824:78092,COc1ccc2c(c1)OCC(OC)C2NCC1CCC(CN2CCOCC2C)O1,JGSGYDATZPDFRB-UHFFFAOYSA-N
rxn:2:141573:68597,COC1CCC2(CC1)CC(Nc1ccc(CN3C(C)COCC3C)cc1)CCO2,BJKYGFBHNCCWRD-UHFFFAOYSA-N
rxn:2:143211:68597,COC1CCC2(CC1)CC(NCCN1CCCC1Cc1coc3ccccc13)CCO2,OFXXRPFQVZEXPG-UHFFFAOYSA-N
rxn:2:151545:113962,Cc1ccc2c(C)c(CNC3CCCCCC3N3CCCCCC3)n(C)c2c1C,NFDAYWRZZJMINW-UHFFFAOYSA-N
rxn:2:167148:92796,COC1CC2(CC(NCc3ccc4c(ccn4CC4CCOCC4)c3)CCO2)C1,FCNFFMIYCAESLU-UHFFFAOYSA-N
rxn:2:66101:71752,CN1CCC(OCCNC2COCCc3cc4c(cc32)OCCCO4)C1,ITUQKUDTJRNPBF-UHFFFAOYSA-N
rxn:2:67144:129419,COc1ccc2c(c1)CC(C)(C)C2NCCCN1CCC(N2CCOCC2)CC1,RPRVPFWYRSJLRH-UHFFFAOYSA-N
rxn:2:67179:79084,CC1CC2C(CC1N[C@H]1COC[C@@H]1N(C)C)[C@H]1CC[C@@H]2C1,IMMUBMPLVUCTDB-BOHZHHADSA-N
rxn:2:67358:119375,CCC(CN(C)C1CC1)N[C@H](CN(C)C)C1CCCCC1,CXXSSJULUIEUGT-UHUGOGIASA-N
rxn:2:67358:138252,CCN(C)C1CCCCCC1N[C@H](CN(C)C)C1CCCCC1,MDRQPPQESPMAFI-IOJLRTSASA-N
rxn:2:67358:141702,CCC(N[C@H](CN(C)C)C1CCCCC1)C1CC(C)C1,XRRPMQYRKPJWLS-HZFREWSRSA-N
rxn:2:67983:128918,COC1CCCN(CCCNC(c2ccc3c(c2)CCCO3)C2COCCO2)C1,ALYSLSKGHTWRHS-UHFFFAOYSA-N
rxn:2:68597:107060,COC1CCC2(CC1)CC(NCCC1CCC(c3ccc4c(c3)OCO4)CC1)CCO2,WPPOCHFYXIUWIH-UHFFFAOYSA-N
rxn:2:68597:110748,COC1CCC2(CC1)CC(NCCC1CC1c1ccc3c(c1)OCO3)CCO2,MYFJWDMPPFQJNM-UHFFFAOYSA-N
rxn:2:68909:86625,COC(CCNC1CCC(c2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)OCCCO2,UOWMVLGRFBNDRH-UHFFFAOYSA-N
rxn:2:69184:115636,C[Si](C)(C)C1CC(NCc2cc(COC3CCCC3)on2)C12CCC2,SYXIYCFXGDEFEG-UHFFFAOYSA-N
rxn:2:69833:86625,COC(CCNC1CCOC(c2ccc3c(c2)OCO3)C1)c1ccc2c(c1)OCCCO2,CAVSLTZOHSSGMK-UHFFFAOYSA-N
rxn:2:70056:86625,COC(CCNC1CCCCC1OC1CC1)c1ccc2c(c1)OCCCO2,PDVISEUDZPMMPJ-UHFFFAOYSA-N
rxn:2:70601:138956,CN1CCC(CN(C)Cc2cc(NC3CCCC4CC4CC3)n[nH]2)C1,SRUOFCTXQCEBQN-UHFFFAOYSA-N
rxn:2:71548:101737,COc1ccc2c(c1)OCCCCC2NCCN1CCC1c1ccc2c(c1)OCCCO2,GYHQSWXGRUQACE-UHFFFAOYSA-N
rxn:2:71548:112138,COC1CC(C)CCC1NCCN1CCC1c1ccc2c(c1)OCCCO2,JJWPCQSCLUFLCL-UHFFFAOYSA-N
rxn:2:71548:112459,COCOc1ccc2c(c1)COCC2NCCN1CCC1c1ccc2c(c1)OCCCO2,MTWWOCYDCIQAOM-UHFFFAOYSA-N
rxn:2:71859:86625,COC(CCNC1CC(CN2CCCCC2)C1)c1ccc2c(c1)OCCCO2,YJUSJGAJIBVHSW-UHFFFAOYSA-N
rxn:2:72060:86625,COC(CCNC1CCCCC1c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCCO2,JSEIAWBJCGWHFR-UHFFFAOYSA-N
rxn:2:72101:86625,COC(CCNC1CCC(OC2CC2)CC1)c1ccc2c(c1)OCCCO2,UTFRSHNJFBEJJO-UHFFFAOYSA-N
rxn:2:72192:78092,COc1ccc2c(c1)OCC(OC)C2NCCC1CCN(c2ccc3c(c2)OCO3)CC1,XIPATYBRPRROTM-UHFFFAOYSA-N
rxn:2:72735:132988,CC1CC(C)CN(Cc2ccccc2CNC2CCCC(N(C)C)CC2)C1,FGNAHHRCPNFZJS-UHFFFAOYSA-N
rxn:2:74555:104771,CN(C)[C@H]1C[C@@](C)(NC2CC3CCCN3C(C)(C)C2)C1,VMJMUSNAGYFFED-MMKREDLLSA-N
rxn:2:74555:138252,CCN(C)C1CCCCCC1N[C@]1(C)C[C@H](N(C)C)C1,MYCDUAYGHFAEJM-RVHHWGHKSA-N
rxn:2:74979:97205,CN1CCC(N(C)Cc2nccc(NC3CCC4CCCN4CC3)n2)C1,AKGBDPKWICLDLY-UHFFFAOYSA-N
rxn:2:75272:91227,C[Si](C)(C)C1CCCC(NCc2cc(COC3CCCCCC3)on2)C1,LHNBGLYNTSRMOE-UHFFFAOYSA-N
rxn:2:75657:98744,CCCC1(CN(C)C)CCC(N[C@H]2CCCN(C)[C@H]2C)CC1,XJWMVWIBEAYHTL-BMHOQUIDSA-N
rxn:2:75975:104771,CN(C)CC1CCN(CCNC2CC3CCCN3C(C)(C)C2)C1,ZKDDNWZWBOWREG-UHFFFAOYSA-N
rxn:2:76638:79590,CN(C)CC#CCCNC1CCCCCN2CCCCC12,NAUXBOZZGWIAOT-UHFFFAOYSA-N
rxn:2:77220:89497,COc1ccc2c(c1)C(CNC(CN1CCCCC1)c1ccc3c(c1)OCO3)CCCO2,AYRFRNRCFRJTHW-UHFFFAOYSA-N
rxn:2:77894:134293,CCOC1CCN(Cc2ccc(C)c(NCC(OC)C3CCOC3)c2)CC1,PXKFDSBUXHDCMF-UHFFFAOYSA-N
rxn:2:77965:154363,COc1ccsc1C(NCC12COCCN1CCOC2)c1ccc2c(c1)CCCCO2,WSSJGTDISPOJIA-UHFFFAOYSA-N
rxn:2:80967:137537,COc1ccc2c(c1)OCC2NCC1CCC(CN2CCOC3CCCC32)O1,QROHDNAQOBBFMC-UHFFFAOYSA-N
rxn:2:80967:144345,COc1ccc2ccc3c(c2c1)C(NCC1CCC(CN2CCOC4CCCC42)O1)CC3,VFYLFJVQURXRMH-UHFFFAOYSA-N
rxn:2:82270:84473,COc1cc(C2CC2CCNC2CC(CN3CCCCCC3)C2)cc2c1OCO2,POPSKKYSQRGENG-UHFFFAOYSA-N
rxn:2:83848:90851,CN1CCCC(Nc2nc(N(C)C3C4CC5CC(C4)CC3C5)no2)C1,BOTCUDURYZCBCE-UHFFFAOYSA-N
rxn:2:84577:79084,CC1CC2C(CC1N[C@H]1CC[C@@H]1N(C)C)[C@H]1CC[C@@H]2C1,YXYNFCWDYONANT-GUPHENPWSA-N
rxn:2:86625:103699,COC(CCNC1CCc2c(OC3CCCCC3)cccc21)c1ccc2c(c1)OCCCO2,GYFWNCKUIQTBAH-UHFFFAOYSA-N
rxn:2:86625:105859,COC(CCNC1CCC(F)C2CCC12)c1ccc2c(c1)OCCCO2,OFYGFBIIKMOLLM-UHFFFAOYSA-N
rxn:2:86625:107897,COC(CCNC1CCCc2cccc(OC3COC3)c21)c1ccc2c(c1)OCCCO2,MTVDSZIBIPRJIM-UHFFFAOYSA-N
rxn:2:86625:111836,COC(CCNC1CCN(c2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)OCCCO2,CDCGPUBSJAWKDE-UHFFFAOYSA-N
rxn:2:86625:118923,COC(CCNC1CCC(OC2CCCC2)CC1)c1ccc2c(c1)OCCCO2,QROSJJKMAAIVMO-UHFFFAOYSA-N
rxn:2:86625:140988,COC(CCNC1CCN(Cc2ccc3c(c2)OCO3)C1)c1ccc2c(c1)OCCCO2,VPVXKOFJYJAFQH-UHFFFAOYSA-N
rxn:2:86625:80951,COC(CCNC1CCCC(OC2CC2)C1)c1ccc2c(c1)OCCCO2,VZNMRXYLWBKLTM-UHFFFAOYSA-N
rxn:2:86625:82270,COC(CCNC1CC(CN2CCCCCC2)C1)c1ccc2c(c1)OCCCO2,RBAFNQMYQIUUAK-UHFFFAOYSA-N
rxn:2:86625:88457,COC(CCNC1CCc2cccc(OC3CCCCC3)c21)c1ccc2c(c1)OCCCO2,ROSIMGJCFIGQOX-UHFFFAOYSA-N
rxn:2:86625:93665,COC(CCNC1CCN(c2ccc3c(c2)OCCO3)CC1)c1ccc2c(c1)OCCCO2,IBRSFLITSZDRPZ-UHFFFAOYSA-N
rxn:2:89244:141384,CCN(C)C1(CNC2CCCC(N(C)C)C2)CCCCC1,ULWKVJJAIYLSOL-UHFFFAOYSA-N
rxn:2:91323:169685,COc1cc2c(cc1-c1ccc3sccc3c1)CCC2NCC1COCCOCCOCCOCCO1,ISRVWMYNHMBDMT-UHFFFAOYSA-N
rxn:2:91402:71115,CC1CCCCC1N(C)Cc1cc(CNC2CCC(N(C)C)CC2)no1,WJCCYYPPZHNBSL-UHFFFAOYSA-N
rxn:2:91771:112596,COc1cc2c(c3c1C(NOCC1CCCCN1CC1CCCO1)CC(C)O3)CCO2,VYFJYKOWWCHCEN-UHFFFAOYSA-N
rxn:2:91771:84033,COC1COc2c(C)cccc2C1NOCC1CCCCN1CC1CCCO1,JKUYTKWYHJKCAG-UHFFFAOYSA-N
rxn:2:92710:129705,FC12CCCC(CC(Nc3ccc(N4CCC5CCCCC5C4)cn3)C1)C2,WUAWSYOUQOJMCM-UHFFFAOYSA-N
rxn:2:93113:104771,Cn1cccc1CN1CCCCC1CNC1CC2CCCN2C(C)(C)C1,SNMYUTYKICZOOW-UHFFFAOYSA-N
rxn:2:94145:125879,CCC(NC[C@@H]1CCCC[C@@H]1N(C)C)C1CC2CCC1C2,BEQVPGIZSSAIGF-BMYWQEOCSA-N
rxn:2:94145:133251,CCN1C2CCC(NC[C@@H]3CCCC[C@@H]3N(C)C)C1CC2,TZUAFFOJYPLGFP-ZCQRAXNASA-N
rxn:2:94145:79084,CC1CC2C(CC1NC[C@@H]1CCCC[C@@H]1N(C)C)[C@H]1CC[C@@H]2C1,OKKOXZXUEOHUEN-PBXWJCOVSA-N
rxn:2:94145:85501,CCCN1C2CCCC1CC(NC[C@@H]1CCCC[C@@H]1N(C)C)C2,XTYCZQLIQAUMLJ-UJOXVPMASA-N
rxn:2:94499:131819,CCN1C(C)CCCC1CN[C@@H]1CCCN(CCN(C)C)C1,VYVFHPJGKQMGNX-LXPRWKDFSA-N
rxn:2:94672:108619,CCC(CN(CC)C1CCCCC1)N[C@H]1CC[C@H](N(C)C)C1,CFERAODUMDTWAI-SJQFFEKCSA-N
rxn:2:94672:140601,CCC(CN(CC)C1CCCCC1)N[C@H]1CC[C@@H](N(C)C)C1,CFERAODUMDTWAI-WFTITGEASA-N
rxn:2:95743:151726,COc1c2c(cc3c1C(CC(C)NCCN1CCCO1)N(C)CC3)OCO2,XGTAVICBHYRIPV-UHFFFAOYSA-N
rxn:2:97368:135719,COC1CC(c2ccccc2)CCC1NCC1CN(CCC2CSC2)CCO1,OHXOBZQHKUZXCV-UHFFFAOYSA-N
rxn:2:98199:112459,COCOc1ccc2c(c1)COCC2NCCN1CCOC(c2ccc3c(c2)CCC3)C1,HTTUJXDDKCCJKP-UHFFFAOYSA-N
rxn:2:98199:98960,COC1CCC(NCCN2CCOC(c3ccc4c(c3)CCC4)C2)C2CCC12,MSOUVQLNXLDKTL-UHFFFAOYSA-N
rxn:2:98341:112596,COc1cc2c(c3c1C(NCC(c1ccc4c(c1)OCO4)N1CCCC1)CC(C)O3)CCO2,XHGMTDMFKXYBPR-UHFFFAOYSA-N
rxn:2:98341:77928,COCOc1cc2c(cc1C(C)NCC(c1ccc3c(c1)OCO3)N1CCCC1)CCO2,WBYZWFKEKBABJB-UHFFFAOYSA-N
rxn:2:98744:108619,CCCC1(CN(C)C)CCC(N[C@H]2CC[C@H](N(C)C)C2)CC1,USWKZMRJXQTKJS-YBXZHIRMSA-N
rxn:2:98744:108969,CCCC1(CN(C)C)CCC(N[C@H]2CCN(C)[C@H]2C)CC1,TYUYPJPOAYVQLO-NALMEZQBSA-N
rxn:2:99530:112459,COCOc1ccc2c(c1)COCC2NCC(c1ccc2c(c1)OCCCO2)C1COC1,BGFUIAIWYPAGOF-UHFFFAOYSA-N
052D4A431B60F840_C5FCC54A5128D64E_6041_UN,FC2=C(C=C1OC=CC1=C2)NC[C@@H]3CCCN(C)[C@H]3C4=C[N](N=C4)C,DUUSMMMJWHDZBU-IFXJQAMLSA-N
06260F35A892153E_F7B5EC84396795B3_6038_DP,N1CC3CC1CC(CNC(=O)C2=C(C(=CC=C2)F)F)C3,JJUJMIZRWMKECV-UHFFFAOYSA-N
08A3FD61FAFA70C1_71F9148B51BF3347_6039_UN,CC1=CC=C(C=C1)C2CCCC2OCCC4COC3(CCCC3)O4,ONRHRQWBFCDIFN-UHFFFAOYSA-N
0C3341FA115FDFDD_A888D296EA6D07E5_6041_UN,COCC1=C(N=N[N]1C)NCC2=CC=CC(=C2)C3(C)OCCO3,PZXRAVWUAFSLSB-UHFFFAOYSA-N
0D632902CAC9133A_E618E28EEBC4B0E0_6041_UN,FC1(CCOCC1)C2=CC=C(C=C2)NCCN(OC)C,IMOFZEQSJWNRJI-UHFFFAOYSA-N
0E03777FE1E109F1_DC6F454DF095EAD4_6035_DP,O[C@@H]2C[C@@H](OC1=CC(=C(C=C1C(C)(C)C)F)C)C23CCC3,CDBKSBGSMFNJES-HZPDHXFCSA-N
1061EB03C6C89B09_581CB57C3629DB30_6026_UN,ClCCCC1=CC=C(C=C1)[S](=O)(=O)NC2=C(C=C(C)C=C2)[N](=O)=O,XNIMULQNIVUTGF-UHFFFAOYSA-N
10C8080A546515A2_ED9C215AD4935F9E_6026_UN,COCCOC1=C(C=C(C=C1)Cl)[S](=O)(=O)NC2=C(C=C(C)C=C2)[N](=O)=O,KAMNMDQWGZZWBL-UHFFFAOYSA-N
11B13B60345AB4BF_8A1613E3052A13A6_6034_UN,CC1=C(C(=CC=C1)CC2=CN(C(=N)S2)CC3CN(CCN(C)C3)C)Cl,CDOADVKTDYNJKN-UHFFFAOYSA-N
12DBF52169797C6F_FDDA9D5C631CA0F3_6026_UN,CCCC1=CC(=C(C=C1)Cl)[S](=O)(=O)NC2=CC(=C(C=C2)[N](=O)=O)I,NNBUPHVYMVCHIH-UHFFFAOYSA-N
138455BC8990E2E1_3F86E28725E021A0_6039_UN,O(C2C1CCOC1C23CCC3)CC4=CC=C([Si](C)(C)C)C=C4,MSKHEXJAWGCTJI-UHFFFAOYSA-N
147F6042956CA860_A3EDAC8E7DD0CA39_6041_UN,CC1=C(C=CN=C1F)NCC(N(C)C)C2CCCCC2,HHQATQMYRAPYEQ-UHFFFAOYSA-N
1B0E93E34FD8C0F5_B2922B3B876ACC0A_6034_DP,CC1=C(C3=C([N]1CC2(NCCNC2)C)C=CC=C3)C4=CCNCC4,KCWHKYLQJYVXFM-UHFFFAOYSA-N
217FDA64CAFCCCC3_36A21595EE1CC7FB_6041_UN,C1(=NC=C(C=C1)C2CCC2)NCCN3CCC(N(C)C)CC3,RYSCDHUJBGJBRK-UHFFFAOYSA-N
218CC5954BEB614D_E0852718C51C3986_6038_DP,N1CC3CC1CC(NC(=O)CC2=CC(=C(C=C2)I)Br)C3,ZBNQLYZLMOQCLR-UHFFFAOYSA-N
2413C4235085F59F_1736199CCFF96D7E_6041_UN,O=[N](=O)C2=C(C=C1OCCOC1=C2)NC4=C3OCCCC3=CC(=C4)F,RIAKSZIABFHFCJ-UHFFFAOYSA-N
2D60A4B14207957C_8F02D9BC14D4CE41_6034_UN,CC1=C(C4=C(N1CC2(F)CNCC23CCC3)C=CC(=C4C)N)C,CSXHGGHAOBHDCD-UHFFFAOYSA-N
2D7F521D3734DC44_CA01B36624388B93_6041_UN,C1(=CC2=C(C=C1)C3CCC2O3)NC4=CC=CC(=C4)N(CC)C,RTUBMNWCPSOUCD-UHFFFAOYSA-N
2F0B33D04DF1713B_92F8027F1CF40E2F_6039_UN,COCC(C)OC1=CC=C(C=C1)COCC4CC2(CC3(C2)OCCO3)CO4,ARMFPTRTKNCGOZ-UHFFFAOYSA-N
342BE03D1A817910_0314BB29AA2CCD33_6039_UN,O(CC1(CC=CCO1)C(F)(F)F)CC2=C(N(C)C)C=CC=C2,DJGPXARZFSVWLY-UHFFFAOYSA-N
382C7C076FC38318_837E237A330DC494_6041_UN,COC1=NC(=C(C=C1)[N](=O)=O)NCC2=CC=CC(=C2)N(C)C,GDYUHORYCGRABP-UHFFFAOYSA-N
38B417E4FFBB7E77_022CF82218D56671_6041_UN,C1(=CC2=C(C=C1)COCC2)NC3=C(C=C(CN(C)C)C=C3)F,VSEXBNFHLVOPSZ-UHFFFAOYSA-N
3C0C80B7690A6EEE_EC274B73C754E8BA_6041_UN,C1(=CC(=NC=C1)N2CCC[S]2(=O)=O)NC3=C(C=C(OCC)C=C3)[N](=O)=O,YQWXEYYDPOVPIB-UHFFFAOYSA-N
3DFF489990619227_4950C8DE177114E5_7022_DP,CC1=CC(=C(C(=C1)C)NC[C@@]23CCCN[C@H]2CCCC3)C,LDSHAMFDRGKCPK-PKOBYXMFSA-N
3DFF489990619227_DD25B8D13A1458FF_6041_DP,CC1=CC(=C(C(=C1)C)NC[C@@]23CCCN[C@H]2CCCC3)C,LDSHAMFDRGKCPK-PKOBYXMFSA-N
3E21D78E4B88E922_972973E7CE02E266_6041_DP,N1CCCC2=C1C=C(C(=C2)NCC34COC(C)(C3)CCC4)F,HKMGAQIVXQSNAD-UHFFFAOYSA-N
3E608E2CF227E007_80EB3067795D69C3_6041_UN,COC1=CC(=C(C=C1)[N](=O)=O)NCC2=CC=CC(=C2)OCCOC,LGQRHLRXHBWQOH-UHFFFAOYSA-N
431831ED38E85071_D1CFB568421E94F5_6039_UN,C[C@@H](OCC1=CC(=CC2=C1OCOC2)F)C3CCC(C)(C)CC3,KVHIXLTYNYREQN-CYBMUJFWSA-N
4540A0ED5B61A138_EB35DB522A29F82B_6035_UN,CC3(C)[C@@H](OC1=CC2=C(C(=C1)F)CNCC2)[C@H]4CCCN[C@@H]34,IIVZQBTXXZFZBL-XKQJLSEDSA-N
464A1F14298F7988_424A210A4795A25F_6041_UN,COC1=C(C=C(C=C1)[N](=O)=O)NCC2=CC=CC(=C2)COCC,BODXFAISTKTUCI-UHFFFAOYSA-N
478EDCCBDC59FCE6_C7BD2EAC3735758A_6034_UN,CC1=C(C4=C(N1C[C@H]2[C@@H](CNC2)C3CCOCC3)C=CC=C4Br)C,UBFPRHDGKAXEJB-IRXDYDNUSA-N
488985AAFF06F3DF_EAE14FC99C2B31BF_6039_UN,CC2=C1OCC[C@@H](C1=C(C=C2)C)OCCC4COC3(CCCC3)O4,MILHFHOJUNUEMA-DJNXLDHESA-N
4897E3DA20B61041_34DF91663377CC3C_6034_UN,CN4CCC1=C(C3=C(N1CC2(C(C)CNC2)C)C=CC(=C3)Cl)C4,OMHGXCQKBACMJB-UHFFFAOYSA-N
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4F494687F8557492_9707CE2EF500A3F5_6041_UN,COC1=C(C=C(C=C1)[N](=O)=O)NCCCC2=CC=CC(=C2)OC,BOXSGXNMAROVCJ-UHFFFAOYSA-N
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54D65131FA7D732C_27B7A51F2D8D0645_6026_UN,[S](=O)(=O)(C1=CC2=C(C=C1)C3=C(O2)C=CC=C3)N5CC(C4=CC=C(OC)C=C4)OCC5,DPZKALSLNZBQPJ-UHFFFAOYSA-N
5579705688DFA1AA_7D63A9810D789FCF_6026_UN,[S](=O)(=O)(C2=C1OC=CC1=CC=C2)N4CC(C3=CC=CC(=C3)OC)OCC4,OSGXNJXYULLYFS-UHFFFAOYSA-N
5742244C6FD98A05_B0BC4095800EC038_6039_UN,O(C2C1CCOC1C23CCCC3)CC4=CC=C([Si](C)(C)C)C=C4,CHCFIZLUYIJHDB-UHFFFAOYSA-N
579F34FC6C9AB526_0EB070548799351E_6041_UN,C1(=CC(=NC=C1)N2CCOCC2)NC3=CC(=CC(=C3)F)[N](=O)=O,JDXYCXUYTMNZKQ-UHFFFAOYSA-N
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5A9AAA1DE22A9587_610578799479C908_6041_DP,C1(=NC(=CO1)C2CC2)NC3=C([N](N=C3C)C)C4CNC4,UYHCJHUYRJVSHL-UHFFFAOYSA-N
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5E7DFED3603D0314_2CC727B60E7337C0_7022_UN,COC1=CC(=CC(=C1)NC2=CC=C(C=C2)N3CCCCCC3)[N](=O)=O,NWSDGPQVNLDNTK-UHFFFAOYSA-N
5E7DFED3603D0314_9EACB5A02E4863B4_6041_UN,COC1=CC(=CC(=C1)NC2=CC=C(C=C2)N3CCCCCC3)[N](=O)=O,NWSDGPQVNLDNTK-UHFFFAOYSA-N
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7B0074383DB2FC6E_EAAA2BAC03F18C90_6029_UN,N(C1C2CC3CC1CC(C2)(F)C3)[S](C4=CC=CC(=C4C=C)F)(=O)=O,SGKNKGCXIQMZJC-UHFFFAOYSA-N
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rxn:2:100632:117511,COC(CNC(C)c1ccc(SC2CCOCC2)cc1)CC1CCCO1,VUVSGGHXFALCFN-UHFFFAOYSA-N
rxn:2:102533:108931,Cc1ccccc1N(C)C1CCC(NCCC23CCCCC2C3(F)F)CC1,LZGMRGYMVIWUNB-UHFFFAOYSA-N
rxn:2:104771:106666,Cc1c(C2CCCC2C)nn(C)c1NC1CC2CCCN2C(C)(C)C1,AMLIGMSYLSAFJE-UHFFFAOYSA-N
rxn:2:104771:135101,CN(C)[C@H]1CCCC[C@@H]1NC1CC2CCCN2C(C)(C)C1,JWFNICMVFBNPKH-GQGLESIBSA-N
rxn:2:104873:115706,COCC1CCCCN1CCNC1CCN(C)C1Cc1cccc2c1OCO2,MWQWWWUQUFBWOE-UHFFFAOYSA-N
rxn:2:104873:128918,COCC1CCCCN1CCNC(c1ccc2c(c1)CCCO2)C1COCCO1,DBHGFAZAYMOBQK-UHFFFAOYSA-N
rxn:2:105859:126823,Cc1ccc(C)c(CC2CCCCC2CCNC2CCC(F)C3CCC23)c1,VTGALIJOPRYMLJ-UHFFFAOYSA-N
rxn:2:105952:114351,CN1O[C@@H]2CCCC(NCC34CCC(F)(CO3)C4)[C@@H]2[C@@H]1Cc1ccccc1,RGWDVMSBCGUONK-SJKOYKJYSA-N
rxn:2:106666:104771,Cc1c(C2CCCC2C)nn(C)c1NC1CC2CCCN2C(C)(C)C1,AMLIGMSYLSAFJE-UHFFFAOYSA-N
rxn:2:107060:137030,FC1CCCCCC1NCCC1CCC(c2ccc3c(c2)OCO3)CC1,UYQXVSUERIIHPT-UHFFFAOYSA-N
rxn:2:107571:118923,Cc1nn(CCN(C)C)cc1CNC1CCC(OC2CCCC2)CC1,CFRXGQIVFZANCA-UHFFFAOYSA-N
rxn:2:108619:110396,CCC1CCCN(CCCC(C)N[C@H]2CC[C@H](N(C)C)C2)C1,JRRFFYWQNHPSFS-BTRQGYIVSA-N
rxn:2:108619:140837,CCCC(CCC1CCCC1)N[C@H]1CC[C@H](N(C)C)C1,RXJISUHGHXXNOS-FQECFTEESA-N
rxn:2:108619:76539,CC(CCCN(C)C1CCCC1)N[C@H]1CC[C@H](N(C)C)C1,RATPURHOBGAIHZ-YLGOGADGSA-N
rxn:2:108619:95162,CCCC(CCC1CCCCC1)N[C@H]1CC[C@H](N(C)C)C1,GYLSSHMLPOIRSC-MNNMKWMVSA-N
rxn:2:108969:95162,CCCC(CCC1CCCCC1)N[C@H]1CCN(C)[C@H]1C,FZVFONMYTLOUDL-YKOWGRMDSA-N
rxn:2:109704:104771,CN(C)C1CCCN(CCNC2CC3CCCN3C(C)(C)C2)C1,AOQOSCVAMCRVRI-UHFFFAOYSA-N
rxn:2:109806:105859,Cc1cccc(CN2CC(CNC3CCC(F)C4CCC34)CCC2C)c1,LXYGWDZMGPMZEB-UHFFFAOYSA-N
rxn:2:109939:73183,COC1COCCC1NCc1cc(CN2CCCC(C)C2C)c(C)o1,IJGUACODFBLGIZ-UHFFFAOYSA-N
rxn:2:110662:68597,COC1CCC2(CC1)CC(Nc1ccccc1CCN1CCOCC1C)CCO2,UCYKKSVHQUDNDU-UHFFFAOYSA-N
rxn:2:113704:79590,CN(C)CC#CCNC1CCCCCN2CCCCC12,DPQOFQSGNOVIJK-UHFFFAOYSA-N
rxn:2:115111:104771,Cn1cccc1CC1CCCN1CCNC1CC2CCCN2C(C)(C)C1,COGZSYKECYAPOG-UHFFFAOYSA-N
rxn:2:115914:141384,CCN(CCNC1CCCC(N(C)C)C1)[C@H]1CCCN(C)C1,WEFMHLVXZGUZSL-ABHNRTSZSA-N
rxn:2:118579:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCCCC1CN(C)CCO1,YJMRQSJRGAIXEP-UHFFFAOYSA-N
rxn:2:119720:104771,Cn1nc(NC2CC3CCCN3C(C)(C)C2)cc1CN1CCOCC1,WTUIZYYSAXCELU-UHFFFAOYSA-N
rxn:2:120354:68597,COC1CCC2(CC1)CC(NCC1CCN(Cc3cc4ccccc4o3)CC1)CCO2,ZKNACGZLBRYTJB-UHFFFAOYSA-N
rxn:2:120354:92796,COC1CC2(CC(NCC3CCN(Cc4cc5ccccc5o4)CC3)CCO2)C1,BBCPESHZQZPWMA-UHFFFAOYSA-N
rxn:2:120901:104771,Cc1nc(N(C)C2CCCC2)c(NC2CC3CCCN3C(C)(C)C2)[nH]1,OMTASVNMVLZZKJ-UHFFFAOYSA-N
rxn:2:122442:133368,CC1CCC(N(C)Cc2ccoc2CNC2CCN(C)C[C@@H]2C)CC1,BWGPEEFHNFHMMA-CTTXXBOASA-N
rxn:2:123953:141384,CCN(CC)C1(CNC2CCCC(N(C)C)C2)CCC(C)CC1,TYNALNUEEOXBNP-UHFFFAOYSA-N
rxn:2:124108:163429,COCN1CCC(CNC(CCN2CCOCC2)c2cc3ccccc3o2)CC1,PFXCHOPMXPJHDX-UHFFFAOYSA-N
rxn:2:125454:68597,COC1CCC2(CC1)CC(NCCC1CCCCN1c1nc3ccccc3o1)CCO2,MPXCLEAOHIQWSC-UHFFFAOYSA-N
rxn:2:125493:128918,COCc1cccc2c1CCN2CCNC(c1ccc2c(c1)CCCO2)C1COCCO1,YBAPMWWNOFJXSM-UHFFFAOYSA-N
rxn:2:126485:151726,COc1c2c(cc3c1C(CC(C)NOC1CCN(C)C4CCC14)N(C)CC3)OCO2,YAKJMFUAKMDNFB-UHFFFAOYSA-N
rxn:2:127131:71865,CCCC1(C)CCC(NCCN2CCC[C@H](N(C)C)C2)CC1,QHLLELKXCQOMKQ-XBMUEBEBSA-N
rxn:2:129712:131958,COCC1CCC(NCC(C)c2cccc(CC3CCCCC3)c2)CO1,STKIIKUARDUJMP-UHFFFAOYSA-N
rxn:2:130940:133317,COCC(CC1CCOCC1)NCc1ccc(CN2CCCC2C2CCCC2)o1,BLYRKPRFUFLYDJ-UHFFFAOYSA-N
rxn:2:130940:79973,COC1COc2cc(C)ccc2C1NCc1ccc(CN2CCCC2C2CCCC2)o1,HJRUDGYQRGAIJI-UHFFFAOYSA-N
rxn:2:130940:96847,COC1COc2ccc(C)cc2C1NCc1ccc(CN2CCCC2C2CCCC2)o1,LYQOILWIKPDXGJ-UHFFFAOYSA-N
rxn:2:131521:139365,CC1CN(CCNC2CCN3CCOCC3C2)CC(C)N1C,JGRCDFOFJSECFC-UHFFFAOYSA-N
rxn:2:131793:132988,CC1CCCCC1N(C)Cc1cccnc1NC1CCCC(N(C)C)CC1,NZOJYAHPUSSPIH-UHFFFAOYSA-N
rxn:2:132091:141384,CC1CC(C)CN(CCCNC2CCCC(N(C)C)C2)C1,CIJZTRPIYVSGJK-UHFFFAOYSA-N
rxn:2:133359:104771,CN(C)C1CCCCC1N(C)CCNC1CC2CCCN2C(C)(C)C1,AECXUONLQADYAI-UHFFFAOYSA-N
rxn:2:134702:68597,COC1CCC2(CC1)CC(NCc1ccc(CN3CC(C)CC(C)C3)cc1)CCO2,OMUXWZYESPEVBD-UHFFFAOYSA-N
rxn:2:134803:104771,Cc1c(C2CC3CC3C2)nn(C)c1NC1CC2CCCN2C(C)(C)C1,DXBGRHHBKCCBFT-UHFFFAOYSA-N
rxn:2:135101:104771,CN(C)[C@H]1CCCC[C@@H]1NC1CC2CCCN2C(C)(C)C1,JWFNICMVFBNPKH-GQGLESIBSA-N
rxn:2:135101:135100,CCCN1C(CN[C@H]2CCCC[C@@H]2N(C)C)CCCC1C(C)C,BHBIEYJQZDYVHP-PCODVIEZSA-N
rxn:2:136881:133317,COCC(CC1CCOCC1)Nc1cccc2c1CCCN2CC1CCOCO1,UPOYIDXZPOPLNB-UHFFFAOYSA-N
rxn:2:136881:133736,COc1ccc(C)c2c1CCOCC2Nc1cccc2c1CCCN2CC1CCOCO1,XBKBIEKINXEYGN-UHFFFAOYSA-N
rxn:2:138956:106766,CN1CCC(CN(C)Cc2cc(NC3CCC4CCCN4C3)n[nH]2)C1,GJKLCSMSRDQGGK-UHFFFAOYSA-N
rxn:2:138956:82033,CN1CCC(CN(C)Cc2cc(NC3CC4CCCCN4C3)n[nH]2)C1,FATNEQDQTWNPFT-UHFFFAOYSA-N
rxn:2:138956:86382,CN1CCC(CN(C)Cc2cc(NC3CCCCC3N(C)C)n[nH]2)C1,JIXPVKIGILMESG-UHFFFAOYSA-N
rxn:2:140601:110396,CCC1CCCN(CCCC(C)N[C@H]2CC[C@@H](N(C)C)C2)C1,JRRFFYWQNHPSFS-WZOJCFFYSA-N
rxn:2:148824:68597,COC1CCC2(CC1)CC(NCc1c[nH]cc1-c1ccc3c(c1)OCCCO3)CCO2,XTVMYDIYPXRBHW-UHFFFAOYSA-N
rxn:2:160396:68597,COC1CCC2(CC1)CC(NCc1coc(CN3CCc4ccccc4C3)c1)CCO2,ONSLNPZIKITXSC-UHFFFAOYSA-N
rxn:2:167148:68597,COC1CCC2(CC1)CC(NCc1ccc3c(ccn3CC3CCOCC3)c1)CCO2,NSTUGBYLHRLMSV-UHFFFAOYSA-N
rxn:2:66558:104771,CN(C)C1CCC(ONC2CC3CCCN3C(C)(C)C2)CC1,CLNZEQABFMDATP-UHFFFAOYSA-N
rxn:2:67804:99332,Cc1nc(CNC2CCN3CCCC3C2)c(CCC2CCCC2)n1C,KIDQZYCVHFRQHT-UHFFFAOYSA-N
rxn:2:67983:115706,COC1CCCN(CCCNC2CCN(C)C2Cc2cccc3c2OCO3)C1,JCNRYARPENALED-UHFFFAOYSA-N
rxn:2:67983:133672,COC1CCCN(CCCNC2CCOCC2CN2CCOCC2)C1,OOGPHVNXSVHFPI-UHFFFAOYSA-N
rxn:2:68597:117277,COC1CCC2(CC1)CC(NCCC1CC(Cc3ccccc3)C(C)O1)CCO2,STPRXWWNCXYQGU-UHFFFAOYSA-N
rxn:2:68597:125454,COC1CCC2(CC1)CC(NCCC1CCCCN1c1nc3ccccc3o1)CCO2,MPXCLEAOHIQWSC-UHFFFAOYSA-N
rxn:2:68597:135300,COC1CCC2(CC1)CC(NCCC1CC1c1ccc3c(c1)OCCCO3)CCO2,NGDMOAYLUANDBS-UHFFFAOYSA-N
rxn:2:68597:139396,COC1CCC2(CC1)CC(NCCC1CC1c1ccc3c(c1)CCO3)CCO2,UMKUWVNVEYUZPD-UHFFFAOYSA-N
rxn:2:68597:92039,COC1CCC2(CC1)CC(NCCC1CC1c1ccc3c(c1)OCCO3)CCO2,XXLMXCJEXHIORJ-UHFFFAOYSA-N
rxn:2:69471:68597,COC1CCC2(CC1)CC(NCCC1CC1c1cccc3c1OCO3)CCO2,JJCSXGYLZFIWDQ-UHFFFAOYSA-N
rxn:2:69577:128544,COC1CCCCC1CCNC1CCCC1CCc1ccc2c(c1)OCCO2,QUJADYJILGKWNB-UHFFFAOYSA-N
rxn:2:69577:69585,COC1CCCCC1CCNC1CCCC1CCc1ccc2c(c1)OCO2,OWADPQIJMDBGDG-UHFFFAOYSA-N
rxn:2:69577:85154,COC1CCCCC1CCNC1CCCCC1CCc1ccc2c(c1)OCO2,MLCZIEGTEWVUSB-UHFFFAOYSA-N
rxn:2:70013:82872,CN(Cc1cc(CNC2CCC(OCC3CC3)CC2)co1)C1CCSC1,OSHFQCCEOVINSY-UHFFFAOYSA-N
rxn:2:70424:105952,CN(c1ccc2c(c1)OCO2)C1CCC(NCC23CCC(F)(CO2)C3)CC1,BYWANKKDUVMHDG-UHFFFAOYSA-N
rxn:2:70629:108555,CN(C)C1CC(Nc2oc3c(c2C2CCCC2)C(N(C)C)CCC3)C1,FMDPNTLWDLNLRG-UHFFFAOYSA-N
rxn:2:71073:113147,COCOC1CCC(NC(C)(C)C2(c3ccc4c(c3)OCCO4)COC2)C1,NKDFKDZSMBOWLV-UHFFFAOYSA-N
rxn:2:71421:104771,CC(C)CCN1CCC(ONC2CC3CCCN3C(C)(C)C2)C1,JAAGHUBSFJTPJD-UHFFFAOYSA-N
rxn:2:71548:68597,COC1CCC2(CC1)CC(NCCN1CCC1c1ccc3c(c1)OCCCO3)CCO2,OWAILSWCGQMFPZ-UHFFFAOYSA-N
rxn:2:71548:73183,COC1COCCC1NCCN1CCC1c1ccc2c(c1)OCCCO2,RPBOBWNIMOZMOQ-UHFFFAOYSA-N
rxn:2:72496:91227,C[Si](C)(C)C1CCCC(Nc2cc(COC3CCCCCC3)ccn2)C1,ONGRVCQYVMMQPL-UHFFFAOYSA-N
rxn:2:73364:131819,CCN1C(C)CCCC1CN[C@H]1CCCN(CCN(C)C)C1,VYVFHPJGKQMGNX-ADKAHSJRSA-N
rxn:2:73773:80978,COc1c(C(NCC2C(OC)C23CCOCC3)C(C)C)ccc2c1COCO2,UJCNIHUALNGGSY-UHFFFAOYSA-N
rxn:2:75272:141384,CN(C)C1CCCC(NCc2cc(COC3CCCCCC3)on2)C1,AVDRKCSDDDBOPX-UHFFFAOYSA-N
rxn:2:75657:140837,CCCC(CCC1CCCC1)N[C@H]1CCCN(C)[C@H]1C,RIDMVFLTHDSQPY-YKOWGRMDSA-N
rxn:2:75657:95162,CCCC(CCC1CCCCC1)N[C@H]1CCCN(C)[C@H]1C,HLNKNZGYYFCBED-NMBLWERJSA-N
rxn:2:76532:133672,COC1CCOC2(CCN(CCCNC3CCOCC3CN3CCOCC3)CC2)C1,LCIXFIFHJYZPJG-UHFFFAOYSA-N
rxn:2:76638:138282,CN(C)CC#CCCNC1CCN(C)C2(CCCC2)C1,KPXHOOYAFOFLQA-UHFFFAOYSA-N
rxn:2:76638:78433,CN(C)CC#CCCNC1CCC(C)(N2CCC2)CC1,FSEWBPVTRWJRHS-UHFFFAOYSA-N
rxn:2:77894:133315,CCOC1CCN(Cc2ccc(C)c(NCC(OCC)C3CCOC3)c2)CC1,KBSQIALSUXGWAE-UHFFFAOYSA-N
rxn:2:77928:81872,COCOc1cc2c(cc1C(C)NC1(c3ccc4c(c3)OCCCO4)CCOCC1)CCO2,KWOJSDRJWLXPLK-UHFFFAOYSA-N
rxn:2:77965:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCC12COCCN1CCOC2,WSDCYXCMBSPXBA-UHFFFAOYSA-N
rxn:2:77965:158038,COCOc1ccc(C)cc1-c1cccc2c1C(NCC13COCCN1CCOC3)CO2,VFEDUVGSQGWAML-UHFFFAOYSA-N
rxn:2:78182:128918,COCC1CCCN1CCNC(c1ccc2c(c1)CCCO2)C1COCCO1,SEIHKWHABNEXSY-UHFFFAOYSA-N
rxn:2:79262:119423,Cc1cc2c(n1CCN(C)C)CCCC2NCCN1CCCC(F)C1,TXAMWZXRLDQPRC-UHFFFAOYSA-N
rxn:2:79590:113704,CN(C)CC#CCNC1CCCCCN2CCCCC12,DPQOFQSGNOVIJK-UHFFFAOYSA-N
rxn:2:80263:112459,COCOc1ccc2c(c1)COCC2NC(c1ccc2c(c1)CCCO2)C1COCCO1,IARSHQDQKSQWPH-UHFFFAOYSA-N
rxn:2:80967:115567,COC1COc2ccccc2C1NCC1CCC(CN2CCOC3CCCC32)O1,JILXYXJUSASWCB-UHFFFAOYSA-N
rxn:2:80967:127752,COc1ccc2c(c1)COCC2NCC1CCC(CN2CCOC3CCCC32)O1,RJLUJDUVHPYLBZ-UHFFFAOYSA-N
rxn:2:80967:135719,COC1CC(c2ccccc2)CCC1NCC1CCC(CN2CCOC3CCCC32)O1,WNWQITMRNNGLIG-UHFFFAOYSA-N
rxn:2:80967:140003,COC1CN(Cc2ccccc2)CCC1NCC1CCC(CN2CCOC3CCCC32)O1,GBFCSSLYUQFCCG-UHFFFAOYSA-N
rxn:2:80967:145266,COc1ccc2c3c([nH]c2c1)CCC3NCC1CCC(CN2CCOC3CCCC32)O1,MFDAXAJTEOITDC-UHFFFAOYSA-N
rxn:2:80967:150690,COc1ccc2[nH]c3c(c2c1)CCC3NCC1CCC(CN2CCOC3CCCC32)O1,BVZHWYLVXRDXNV-UHFFFAOYSA-N
rxn:2:80967:156388,COc1ccc2[nH]c3c(c2c1)CCCC3NCC1CCC(CN2CCOC3CCCC32)O1,MTGZAVVQRBPFAQ-UHFFFAOYSA-N
rxn:2:80967:156397,COc1cc2c(c3ccccc13)CCCCC2NCC1CCC(CN2CCOC3CCCC32)O1,WDBFCKMTNCFQFS-UHFFFAOYSA-N
rxn:2:80967:161593,COc1cc2c(c3ccccc13)CCC2NCC1CCC(CN2CCOC3CCCC32)O1,FXONGSFUCSBCFY-UHFFFAOYSA-N
rxn:2:80967:167274,COc1ccc2cccc3c2c1CCC3NCC1CCC(CN2CCOC3CCCC32)O1,QDYBMWYJMADLEL-UHFFFAOYSA-N
rxn:2:80967:98106,COc1cnc2c(c1)C(NCC1CCC(CN3CCOC4CCCC43)O1)CCO2,BPZMMVOKOCNBCK-UHFFFAOYSA-N
rxn:2:81189:132902,COC(CNC(CCC1CCCCC1)Cc1cccs1)C1CCCO1,NRUYHYFATPBUKR-UHFFFAOYSA-N
rxn:2:81919:141471,CC1CCCC(CNCCC#CCN2CCCCC2)N1C,BEXVEPIEJFBSFA-UHFFFAOYSA-N
rxn:2:82810:82872,CN(Cc1ccc(CNC2CCC(OCC3CC3)CC2)o1)C1CCCCC1,LSICWJANGYCLRS-UHFFFAOYSA-N
rxn:2:83848:77911,CN1CC2CC1CC2Nc1nc(N(C)C2C3CC4CC(C3)CC2C4)no1,ZCYDCYUOFMZDGH-UHFFFAOYSA-N
rxn:2:84473:109191,COc1cc(C2CC2CCNC2CCCN3CCCC3C2)cc2c1OCO2,PJHQFTBZGVSRLH-UHFFFAOYSA-N
rxn:2:84473:139365,COc1cc(C2CC2CCNC2CCN3CCOCC3C2)cc2c1OCO2,DVEHXXQMFDNIEN-UHFFFAOYSA-N
rxn:2:84652:131839,Cc1ccc(N(C)C)c(NC2CCC(N3CCN(CC4CC4)CC3)CC2)c1,YECJXQIMJNYUHL-UHFFFAOYSA-N
rxn:2:84925:129712,COCC1CCC(NCC(C)c2ccc(OC3CCCCC3)cc2)CO1,LESJOXMFXOVRBJ-UHFFFAOYSA-N
rxn:2:85373:155490,COc1ccc2ccccc2c1C(CN1CCCCC1)NCC1CN2CCCC2CO1,DTAWDQXRTVMBHJ-UHFFFAOYSA-N
rxn:2:85590:86625,COC(CCNC1CC(CN2CCCC2)C1)c1ccc2c(c1)OCCCO2,AOUNHCVREXDNLR-UHFFFAOYSA-N
rxn:2:85963:100632,COC(CNC(C)c1ccc(SC2CCOCC2)cc1)C1CCC(C)O1,BXTUWCSXSFYSBK-UHFFFAOYSA-N
rxn:2:85963:107897,COC(CNC1CCCc2cccc(OC3COC3)c21)C1CCC(C)O1,INEGBIOPCCMVFD-UHFFFAOYSA-N
rxn:2:85963:169598,COC(CNC1COc2ccc(-c3ccc(OC4CCCC4)cc3)cc21)C1CCC(C)O1,GBYBSYMPAOCGAI-UHFFFAOYSA-N
rxn:2:86625:103854,COC(CCNC1CCCC1N1CCOCC1)c1ccc2c(c1)OCCCO2,HCMFDALRQUQWQP-UHFFFAOYSA-N
rxn:2:86625:109629,COC(CCNC1CCCCC1CC1CCC1)c1ccc2c(c1)OCCCO2,HKDIQUFHWNSQHT-UHFFFAOYSA-N
rxn:2:86625:118786,COC(CCNC1CCC(OC2CCCCC2)CC1)c1ccc2c(c1)OCCCO2,HNXAXXFHZFCTNG-UHFFFAOYSA-N
rxn:2:86625:82872,COC(CCNC1CCC(OCC2CC2)CC1)c1ccc2c(c1)OCCCO2,SRYQXIUEFUBKSK-UHFFFAOYSA-N
rxn:2:86625:87490,COC(CCNC1CCC(CC2CCC2)CC1)c1ccc2c(c1)OCCCO2,LSEIASFVVDMTBW-UHFFFAOYSA-N
rxn:2:86625:87753,COC(CCNC1CCN(CC2CCC2)C1)c1ccc2c(c1)OCCCO2,JFYSHSAIBTXAJE-UHFFFAOYSA-N
rxn:2:86650:129712,COCC1CCC(NCC2CC2c2cccc(CN3CCCC3)c2)CO1,XOJVDMYUEJDYHM-UHFFFAOYSA-N
rxn:2:88365:104771,CC1CCCCC1N(C)CCCNC1CC2CCCN2C(C)(C)C1,KJNXSHRTTNUFBL-UHFFFAOYSA-N
rxn:2:89954:85963,COC(CNC(C)c1ccc(OC2CCOCC2)cc1)C1CCC(C)O1,PFWVYZKZSMBHOH-UHFFFAOYSA-N
rxn:2:90263:111134,CCCCC(C)(NC1C(F)(F)CCCCC12CCC2)c1cc(C)ccc1C,BAUYVUDWENAEMK-UHFFFAOYSA-N
rxn:2:91311:126823,Cc1ccc(C)c(CC2CCCCC2CCNC2CCC3C(F)(F)C3(C)C2)c1,RIUPHHOCGUYWQT-UHFFFAOYSA-N
rxn:2:91487:113147,COCOC1CCCC1NC(C)(C)C1(c2ccc3c(c2)OCCO3)COC1,BJPMUMBMZUQQRI-UHFFFAOYSA-N
rxn:2:91771:115567,COC1COc2ccccc2C1NOCC1CCCCN1CC1CCCO1,VQJNOJRCXKDCPP-UHFFFAOYSA-N
rxn:2:92885:114351,CN1O[C@@H]2CCCC(NCC34CC(F)(CO3)C4)[C@@H]2[C@@H]1Cc1ccccc1,FRDMTKHUDCTXMZ-LBZKKDHASA-N
rxn:2:94403:135300,COC1CCCCCC1NCCC1CC1c1ccc2c(c1)OCCCO2,MEIKWRTYHZGRGU-UHFFFAOYSA-N
rxn:2:94905:115567,COC1COc2ccccc2C1NCC1CCC(COC2CCCCC2)O1,FSTFRZIGLNSHSZ-UHFFFAOYSA-N
rxn:2:95027:82872,CN(Cc1cc(CNC2CCC(OCC3CC3)CC2)co1)C1CCCC1,SRYXFPOJRDNZOX-UHFFFAOYSA-N
rxn:2:95162:108619,CCCC(CCC1CCCCC1)N[C@H]1CC[C@H](N(C)C)C1,GYLSSHMLPOIRSC-MNNMKWMVSA-N
rxn:2:95668:115567,COC1COc2ccccc2C1NCC1CCC(COC2CCCCC2C)O1,QVJNFYNUSIQUCY-UHFFFAOYSA-N
rxn:2:96126:79084,CC1CC2C(CC1N[C@@H]1C[C@H]3COC[C@@H](C1)N3C)[C@H]1CC[C@@H]2C1,OSOHTTKLEOHMNM-TWCVAQCGSA-N
rxn:2:96637:114351,CN1O[C@@H]2CCCC(NCC34COCC(F)(C3)C4)[C@@H]2[C@@H]1Cc1ccccc1,PMMKUEDTPBGKKP-SJKOYKJYSA-N
rxn:2:97368:115567,COC1COc2ccccc2C1NCC1CN(CCC2CSC2)CCO1,ZAULESDUINABLK-UHFFFAOYSA-N
rxn:2:97368:79873,COC1COc2cc(C(C)C)ccc2C1NCC1CN(CCC2CSC2)CCO1,OFQCYFQJYFQHOJ-UHFFFAOYSA-N
rxn:2:97368:79973,COC1COc2cc(C)ccc2C1NCC1CN(CCC2CSC2)CCO1,NKXLWUXVIHLCSY-UHFFFAOYSA-N
rxn:2:97368:84033,COC1COc2c(C)cccc2C1NCC1CN(CCC2CSC2)CCO1,KZBBUHVOSORSDN-UHFFFAOYSA-N
rxn:2:97368:96847,COC1COc2ccc(C)cc2C1NCC1CN(CCC2CSC2)CCO1,NOCNSFVBPTYBNW-UHFFFAOYSA-N
rxn:2:98199:106977,COCC1CC(NCCN2CCOC(c3ccc4c(c3)CCC4)C2)CCO1,GNWHRBBIPXSZJG-UHFFFAOYSA-N
rxn:2:98199:68597,COC1CCC2(CC1)CC(NCCN1CCOC(c3ccc4c(c3)CCC4)C1)CCO2,GOEAEOLBLIZTER-UHFFFAOYSA-N
rxn:2:98199:92796,COC1CC2(CC(NCCN3CCOC(c4ccc5c(c4)CCC5)C3)CCO2)C1,BPOKBMBFHXRTOW-UHFFFAOYSA-N
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rxn:2:99332:109191,Cc1nc(CNC2CCCN3CCCC3C2)c(CCC2CCCC2)n1C,RQDJYWMAYOBHQH-UHFFFAOYSA-N
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rxn:2:126397:140418,Cc1nn(CCN(C)C)c(NCC2CCCN2C2CCC2)c1C1CC1,HOLMCWCGFVWURN-UHFFFAOYSA-N
rxn:2:67017:141384,Cc1nc(NC2CCCC(N(C)C)C2)c(N(C)C2CCCCC2C)[nH]1,DRJMNTOJHUGKPE-UHFFFAOYSA-N
rxn:2:68597:149833,COC1CCC2(CC1)CC(NCC(Oc1ccc3c(c1)OCO3)c1ccco1)CCO2,SVVIUZPWZKSWDW-UHFFFAOYSA-N
rxn:2:69838:108555,CC(C)CN(C)C1(CNC2CC(N(C)C)C2)CCCCCC1,OFIGOYNCOBWQBG-UHFFFAOYSA-N
rxn:2:78092:87199,COc1ccc2c(c1)OCC(OC)C2NCCC1(c2ccc3c(c2)OCCCO3)COC1,MCMIYASNXVISQY-UHFFFAOYSA-N
rxn:2:80088:86244,COc1cc2c(cc1OC)C(CNC(CC1=NCCO1)c1ccc3c(c1)OCO3)CCO2,YBQMJMQTFQIKHK-UHFFFAOYSA-N
rxn:2:80978:154363,COc1ccsc1C(NCC1C(OC)C12CCOCC2)c1ccc2c(c1)CCCCO2,ZAPMDSPEVCDNIQ-UHFFFAOYSA-N
rxn:2:84473:110171,COc1cc(C2CC2CCNC2CCCOc3cc4c(cc32)CCCC4)cc2c1OCO2,RNAOVZYLVXGGSU-UHFFFAOYSA-N
rxn:2:85798:117382,CCC1CCCCCN1CCC(C)N[C@H]1C[C@H](N(C)C)C1,ODEKZPQSYBFZKK-QXINMDOSSA-N
rxn:2:86625:85942,COC(CCNC1CC(OC)C12CCC2)c1ccc2c(c1)OCCCO2,VTAFPNBCTZQPQC-UHFFFAOYSA-N
rxn:2:91323:158875,COc1cc2c(cc1-c1cccc3c1CCC3)CCC2NCC1COCCOCCOCCOCCO1,ZTTLDMFQGOPWNH-UHFFFAOYSA-N
rxn:2:91323:159179,COc1cc2c(cc1-c1ccc3c(c1)CC3)CCC2NCC1COCCOCCOCCOCCO1,CLSPUOHLCHTLFT-UHFFFAOYSA-N
rxn:2:91323:167899,COc1cc2c(cc1-c1ccc3cc[nH]c3c1)CCC2NCC1COCCOCCOCCOCCO1,XZRCXAXNLHCJGB-UHFFFAOYSA-N
rxn:2:91323:170537,COc1cc2c(cc1-c1ccc3ccccc3c1)CCC2NCC1COCCOCCOCCOCCO1,YCTXSKMWYYCYIH-UHFFFAOYSA-N
rxn:2:91323:170612,COc1cc2c(cc1-c1ccc3ncccc3c1)CCC2NCC1COCCOCCOCCOCCO1,GSJJZARTCCTKIH-UHFFFAOYSA-N
rxn:2:91323:172099,COc1cc2c(cc1-c1csc3ccccc13)CCC2NCC1COCCOCCOCCOCCO1,UGNGHAWEUMCVAP-UHFFFAOYSA-N
rxn:2:99383:116337,COc1cc/c(=N/NC2CCCC2CN2CCC(CN(C)C)CC2)[nH]n1,BLIULOHSGINCGI-UHFFFAOYSA-N
rxn:2:99839:124027,CN(C)c1cnc(NC2CCCCC2CN2CCC(N(C)C)CC2)nc1,JWOFOUATRNSLFU-UHFFFAOYSA-N
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D99A1281B6DEF78E_D96BB528CB5F8099_6026_UN,CCC1=CC=C(S1)[S](=O)(=O)NC2=C(C=CC(=C2)OC)OC,BOHHWZGCFHSLNG-UHFFFAOYSA-N
DC2A5B0A1B09FCBF_6E05B0F368BD2431_6034_UN,COC1=CC2=C(C=C1)N(C=C2C3=CCNCC3)CC(N)C4CCCO4,LOJZMHCGCPHCJR-UHFFFAOYSA-N
DFFBD3D39FA7901A_6B3E4C689C057E9E_6043_UN,C1(=CSC(=C1)CC#N)N[S](C2=C(C=CC(=C2)OC)Cl)(=O)=O,AEAZHWXOIOGBAE-UHFFFAOYSA-N
E099FC1D43AD6AB2_971F5CA7ECAFDB7D_6038_UN,N(C1=CC2=C(C=C1)CCOC2)C(C4=CC3=C(C=C(N(C)C)C=C3)C=C4)=O,BAMFWNMKOYTEDY-UHFFFAOYSA-N
F3DD7FBCBB34DC1B_611C7017E6D27881_6041_UN,C3(=C1C=CC=C2CCC(=C12)C=C3)NC4=C(C=C(C=C4)[N](=O)=O)C#N,GMIVWYUBEZDZBV-UHFFFAOYSA-N
F457C9CE9477A984_9F91CDDA396F201A_6043_UN,ClC1=CC(=C(C=C1)N[S](C2=C(C=CC(=C2)OC)Cl)(=O)=O)C=C,NPXLNBKKOQIQNM-UHFFFAOYSA-N
F617A7FF0FF55DF4_324F4835DFFF56EB_6041_UN,O=[N](=O)C1=CC2=C(C=C1)N=C(C=C2)N[C@@H]3CN(C)CC3,ZGBZMVAGASPJFY-NSHDSACASA-N
F6F8B000F5AF391D_063515E0C646FB5D_6029_UN,N(C1=C(C=CC(=C1)C#N)O)[S](C2=C(C=CC(=C2)CC)C#N)(=O)=O,XALFDLPMEHQUCQ-UHFFFAOYSA-N
F92E71EDBAFC5446_7CF825B46F2D794E_7022_UN,C1(=CC2=C(C=C1)OCC2)NC4=C3C=CC=C(C3=CC=N4)[N](=O)=O,GCOFAIBYELLPGU-UHFFFAOYSA-N
FA29F02128F159D6_1DFF13E5022460ED_6026_UN,CCC1=CC=C(S1)[S](=O)(=O)NC2=C(OCC)C=CC(=C2)OC,DHAYVCBQRIFWAS-UHFFFAOYSA-N
FB48CDB695DDD231_D71129620F501FC3_6031_UN,O(C(=O)CC1=CC2=C(C=C1)SC=C2)CC3=C(N(C)C)C=CC=C3Cl,MDKJLMYTAFMIGC-UHFFFAOYSA-N
FBEC584DD9F27A5C_6674857D05384FE1_6043_UN,CC1=CC(=C(C=C1)OCC=C)N[S](C2=C(C=CC(=C2)OC)Cl)(=O)=O,YQRJQYCBQALVQO-UHFFFAOYSA-N
FCB2017B1BF638E6_C49F738D731CD69F_6041_UN,C1(=CC=C(S1)C2=C(C(=O)OC2)C3=CC=CS3)NC4=C(N(C)C)N=CC=C4,VBMJTUBVEATQHS-UHFFFAOYSA-N
rxn:1:59757:6509,CN1CCOC(c2cn(CC3CCCN3C(=O)NC3CCCCC3)nn2)C1,YVGFNPANRVQOHX-UHFFFAOYSA-N
rxn:1:61916:6161,C[C@@]12C=CCC1C1CC[C@H]3C[C@@H](n4cc(-c5cc(OS(=O)(=O)F)cc(C(=O)O)c5)nn4)CC[C@]3(C)C1CC2,MDMNGDGHVWMIBA-SHCWPUCKSA-N
rxn:2:100839:82080,COc1cc(C2CC2CNC2CCN(CC3CCOCC3)CC2)cc2c1OCO2,CFVRSJQQQARWNY-UHFFFAOYSA-N
rxn:2:100839:89946,COc1cc(C2CC2CNC2CCN(CC3CCOCC3)CC2C)cc2c1OCO2,LFCFPUATQOHOGZ-UHFFFAOYSA-N
rxn:2:102869:98744,CCCC1(CN(C)C)CCC(N[C@@H]2CCCN(C)[C@@H]2C)CC1,XJWMVWIBEAYHTL-TXQGORRRSA-N
rxn:2:107725:128918,COc1ccc2c(c1)CC(C)CC2CNC(c1ccc2c(c1)CCCO2)C1COCCO1,SROLUNJXVLSZRL-UHFFFAOYSA-N
rxn:2:108077:128918,COc1cc2c(cc1OC)C1(CC1)CC2CCNC(c1ccc2c(c1)CCCO2)C1COCCO1,VUJCYSAZWZXVFQ-UHFFFAOYSA-N
rxn:2:108619:83242,CCC(C#CN1CCCCC1)N[C@H]1CC[C@H](N(C)C)C1,OUGWKLGVSYLNTC-BSOSBYQFSA-N
rxn:2:108619:98788,CCC(CN(C)C1CCN(C)CC1)N[C@H]1CC[C@H](N(C)C)C1,PQPARLUOPNKTPR-YLGOGADGSA-N
rxn:2:112299:80088,COc1ccc2c(c1)C(NC(CC1=NCCO1)c1ccc3c(c1)OCO3)CC1(CCCC1)O2,BUVDRQBALZMQLV-UHFFFAOYSA-N
rxn:2:113490:79084,CC1CC2C(CC1N[C@H]1CCC[C@H]1N(C)C)[C@H]1CC[C@@H]2C1,MUAMHDKQIWSDEW-MLZSSTERSA-N
rxn:2:115474:162898,COc1cc2c(cc1-c1ccc3c(c1)CCO3)CCC2NCCC1COCC2(CCC2)O1,WHILCVRPTXWYQH-UHFFFAOYSA-N
rxn:2:120262:139945,COc1ccc(NC(CCN2CCOCC2)c2ccc3c(c2)CCCC3)c2c1OCCO2,ZAZLTVSUKWDHIM-UHFFFAOYSA-N
rxn:2:128190:91894,COc1cc(C(C)NCCC2CCCCN2CC2CSC2)cc2c1OCO2,FSBRDEAGCBKMNF-UHFFFAOYSA-N
rxn:2:130782:158875,COc1cc2c(cc1-c1cccc3c1CCC3)CCC2NCCC1COC2(CCC2)CO1,FLMQBIWFQAVSNG-UHFFFAOYSA-N
rxn:2:130782:162898,COc1cc2c(cc1-c1ccc3c(c1)CCO3)CCC2NCCC1COC2(CCC2)CO1,PGAWGHJXZQUVCT-UHFFFAOYSA-N
rxn:2:135101:98744,CCCC1(CN(C)C)CCC(N[C@H]2CCCC[C@@H]2N(C)C)CC1,CHEZYSYRJQKPGS-NUVZVAJJSA-N
rxn:2:136189:98744,CCCC1(CN(C)C)CCC(N[C@@H]2CC[C@H](N(C)C)C2)CC1,USWKZMRJXQTKJS-IAFLDTSXSA-N
rxn:2:140601:76539,CC(CCCN(C)C1CCCC1)N[C@H]1CC[C@@H](N(C)C)C1,RATPURHOBGAIHZ-BSRYDQRCSA-N
rxn:2:140601:83242,CCC(C#CN1CCCCC1)N[C@H]1CC[C@@H](N(C)C)C1,OUGWKLGVSYLNTC-LRUHZDSUSA-N
rxn:2:140601:85798,CCC1CCCCCN1CCC(C)N[C@H]1CC[C@@H](N(C)C)C1,CINBOGWNJQBTFU-VLOYRQLPSA-N
rxn:2:140601:98744,CCCC1(CN(C)C)CCC(N[C@H]2CC[C@@H](N(C)C)C2)CC1,USWKZMRJXQTKJS-CXUOOODFSA-N
rxn:2:140601:98788,CCC(CN(C)C1CCN(C)CC1)N[C@H]1CC[C@@H](N(C)C)C1,PQPARLUOPNKTPR-BSRYDQRCSA-N
rxn:2:66885:84473,COc1cc(C2CC2CCNC2CCCCC2N2CCCOCC2)cc2c1OCO2,MMCPWYBEQXJDEE-UHFFFAOYSA-N
rxn:2:68197:136843,CCC1(C)CCC(NCCN2CC[C@H](N(C)C)C2)CC1,BDZRJZLBKHCFAZ-CGZBRXJRSA-N
rxn:2:71859:84473,COc1cc(C2CC2CCNC2CC(CN3CCCCC3)C2)cc2c1OCO2,BGKROMQVQZEQOS-UHFFFAOYSA-N
rxn:2:73153:84473,COc1cc(C2CC2CCNC2CCN(C3COC3)CC2)cc2c1OCO2,QQCSWBNDXGPCAT-UHFFFAOYSA-N
rxn:2:74987:128918,COc1ccc2c(c1)C(NC(c1ccc3c(c1)CCCO3)C1COCCO1)CC1(CCOCC1)O2,ALQWZUYFSUNPPT-UHFFFAOYSA-N
rxn:2:74987:80088,COc1ccc2c(c1)C(NC(CC1=NCCO1)c1ccc3c(c1)OCO3)CC1(CCOCC1)O2,OKHVVFJINHSVCW-UHFFFAOYSA-N
rxn:2:75928:137682,COc1nc(N(C)C2CCCC(C)C2)ccc1NCC1CCC(C)(C)CO1,NFFLJPHXHVLMJF-UHFFFAOYSA-N
rxn:2:76638:109635,CN(C)CC#CCCNC1CCN(C)C2(CCCCC2)C1,CGKYGAIBGDLXOI-UHFFFAOYSA-N
rxn:2:77346:80088,COc1ccc2c(c1)C(NC(CC1=NCCO1)c1ccc3c(c1)OCO3)CC1(CCC1)O2,XBBGGVQNAJJXFX-UHFFFAOYSA-N
rxn:2:78433:84473,COc1cc(C2CC2CCNC2CCC(C)(N3CCC3)CC2)cc2c1OCO2,ZLDOWFXJOSFBKD-UHFFFAOYSA-N
rxn:2:79084:113490,CC1CC2C(CC1N[C@H]1CCC[C@H]1N(C)C)[C@H]1CC[C@@H]2C1,MUAMHDKQIWSDEW-MLZSSTERSA-N
rxn:2:80088:112299,COc1ccc2c(c1)C(NC(CC1=NCCO1)c1ccc3c(c1)OCO3)CC1(CCCC1)O2,BUVDRQBALZMQLV-UHFFFAOYSA-N
rxn:2:81278:128918,COc1cc2c(cc1CNC(c1ccc3c(c1)CCCO3)C1COCCO1)OCCCO2,SDKZQQQSELZKOM-UHFFFAOYSA-N
rxn:2:81613:84473,COc1cc(C2CC2CCNC2CCC(C)(N3CCCC3)CC2)cc2c1OCO2,JZHBLDQQPASPSN-UHFFFAOYSA-N
rxn:2:82080:100839,COc1cc(C2CC2CNC2CCN(CC3CCOCC3)CC2)cc2c1OCO2,CFVRSJQQQARWNY-UHFFFAOYSA-N
rxn:2:82080:84473,COc1cc(C2CC2CCNC2CCN(CC3CCOCC3)CC2)cc2c1OCO2,TVGPPKZSSVCWMZ-UHFFFAOYSA-N
rxn:2:83242:108619,CCC(C#CN1CCCCC1)N[C@H]1CC[C@H](N(C)C)C1,OUGWKLGVSYLNTC-BSOSBYQFSA-N
rxn:2:83242:140601,CCC(C#CN1CCCCC1)N[C@H]1CC[C@@H](N(C)C)C1,OUGWKLGVSYLNTC-LRUHZDSUSA-N
rxn:2:84473:103854,COc1cc(C2CC2CCNC2CCCC2N2CCOCC2)cc2c1OCO2,ZTCBVLOGKMGEGT-UHFFFAOYSA-N
rxn:2:84473:106677,COc1cc(C2CC2CCNC2CCN(CC3CCCO3)CC2)cc2c1OCO2,XZAVYEACUNKWFZ-UHFFFAOYSA-N
rxn:2:84473:108002,COc1cc(C2CC2CCNCC2CCCCN2C2CCC2)cc2c1OCO2,ULBSPWYHXRCYRC-UHFFFAOYSA-N
rxn:2:84473:109400,COc1cc(C2CC2CCNC2CC3COCCN3C2)cc2c1OCO2,HDBACNYIGHDWQM-UHFFFAOYSA-N
rxn:2:84473:117887,COc1cc(C2CC2CCNC2CCCC(N3CCOCC3)C2)cc2c1OCO2,SIDQDIXRAZDLJC-UHFFFAOYSA-N
rxn:2:84473:119877,COc1cc(C2CC2CCNC2CCC(CN3CCOCC3)CC2)cc2c1OCO2,RXUAFOLIORYURG-UHFFFAOYSA-N
rxn:2:84473:120019,COc1cc(C2CC2CCNC2CCCN(C3COC3)C2)cc2c1OCO2,YAPAOWHPUSOGKU-UHFFFAOYSA-N
rxn:2:84473:122557,COc1cc(C2CC2CCNC2CCCCC2N2CCOCC2)cc2c1OCO2,HMEXEOGMJIPJFU-UHFFFAOYSA-N
rxn:2:84473:128935,COc1cc(C2CC2CCNC2CCC(C)CC2CN2CCCCCC2)cc2c1OCO2,OULFBVNOUVJFPP-UHFFFAOYSA-N
rxn:2:84473:132426,COc1cc(C2CC2CCNC2CCN3CCCCC3C2)cc2c1OCO2,RMZYCEGWCBNQFA-UHFFFAOYSA-N
rxn:2:84473:133891,COc1cc(C2CC2CCNC2CCC(N3CCCOCC3)CC2)cc2c1OCO2,OSTHYNNFZFHTFQ-UHFFFAOYSA-N
rxn:2:84473:66885,COc1cc(C2CC2CCNC2CCCCC2N2CCCOCC2)cc2c1OCO2,MMCPWYBEQXJDEE-UHFFFAOYSA-N
rxn:2:84473:71859,COc1cc(C2CC2CCNC2CC(CN3CCCCC3)C2)cc2c1OCO2,BGKROMQVQZEQOS-UHFFFAOYSA-N
rxn:2:84473:73153,COc1cc(C2CC2CCNC2CCN(C3COC3)CC2)cc2c1OCO2,QQCSWBNDXGPCAT-UHFFFAOYSA-N
rxn:2:84473:78433,COc1cc(C2CC2CCNC2CCC(C)(N3CCC3)CC2)cc2c1OCO2,ZLDOWFXJOSFBKD-UHFFFAOYSA-N
rxn:2:84473:81613,COc1cc(C2CC2CCNC2CCC(C)(N3CCCC3)CC2)cc2c1OCO2,JZHBLDQQPASPSN-UHFFFAOYSA-N
rxn:2:84473:82080,COc1cc(C2CC2CCNC2CCN(CC3CCOCC3)CC2)cc2c1OCO2,TVGPPKZSSVCWMZ-UHFFFAOYSA-N
rxn:2:84473:87753,COc1cc(C2CC2CCNC2CCN(CC3CCC3)C2)cc2c1OCO2,NSYGTHCBOOQHNY-UHFFFAOYSA-N
rxn:2:84473:91801,COc1cc(C2CC2CCNC2CCCC2CN2CCCCCC2)cc2c1OCO2,ZPWJXJTZIGLSCP-UHFFFAOYSA-N
rxn:2:84473:94193,COc1cc(C2CC2CCNCC2CCCN2CC2CC2)cc2c1OCO2,KCZXWCSTDFTJAJ-UHFFFAOYSA-N
rxn:2:84473:95529,COc1cc(C2CC2CCNC2CCOCC2CN2CCCCC2)cc2c1OCO2,QOGCVRYDIYYOBJ-UHFFFAOYSA-N
rxn:2:85798:140601,CCC1CCCCCN1CCC(C)N[C@H]1CC[C@@H](N(C)C)C1,CINBOGWNJQBTFU-VLOYRQLPSA-N
rxn:2:87199:112459,COCOc1ccc2c(c1)COCC2NCCC1(c2ccc3c(c2)OCCCO3)COC1,JVAFUFAQPDBNAH-UHFFFAOYSA-N
rxn:2:87753:84473,COc1cc(C2CC2CCNC2CCN(CC3CCC3)C2)cc2c1OCO2,NSYGTHCBOOQHNY-UHFFFAOYSA-N
rxn:2:89497:128918,COc1ccc2c(c1)C(CNC(c1ccc3c(c1)CCCO3)C1COCCO1)CCCO2,NMTXOWOKOJFLBV-UHFFFAOYSA-N
rxn:2:89946:100839,COc1cc(C2CC2CNC2CCN(CC3CCOCC3)CC2C)cc2c1OCO2,LFCFPUATQOHOGZ-UHFFFAOYSA-N
rxn:2:91323:169637,COc1cc2c(cc1-c1ccc3cccnc3c1)CCC2NCC1COCCOCCOCCOCCO1,LFPLOHIYUCISEZ-UHFFFAOYSA-N
rxn:2:92094:110670,CN1CCC(c2cnc(C3(CNC4CCC5SCCSC45)CC3)[nH]2)C1,GRIVDRWYNKKBRR-UHFFFAOYSA-N
rxn:2:92665:128918,COc1ccc2c(c1)C1(CCO2)CC1CNC(c1ccc2c(c1)CCCO2)C1COCCO1,FISKKWWTNJZZEB-UHFFFAOYSA-N
rxn:2:98744:102869,CCCC1(CN(C)C)CCC(N[C@@H]2CCCN(C)[C@@H]2C)CC1,XJWMVWIBEAYHTL-TXQGORRRSA-N
rxn:2:98744:135101,CCCC1(CN(C)C)CCC(N[C@H]2CCCC[C@@H]2N(C)C)CC1,CHEZYSYRJQKPGS-NUVZVAJJSA-N
rxn:2:98744:136189,CCCC1(CN(C)C)CCC(N[C@@H]2CC[C@H](N(C)C)C2)CC1,USWKZMRJXQTKJS-IAFLDTSXSA-N
rxn:2:98744:140601,CCCC1(CN(C)C)CCC(N[C@H]2CC[C@@H](N(C)C)C2)CC1,USWKZMRJXQTKJS-CXUOOODFSA-N
rxn:2:98788:108619,CCC(CN(C)C1CCN(C)CC1)N[C@H]1CC[C@H](N(C)C)C1,PQPARLUOPNKTPR-YLGOGADGSA-N
rxn:2:98788:140601,CCC(CN(C)C1CCN(C)CC1)N[C@H]1CC[C@@H](N(C)C)C1,PQPARLUOPNKTPR-BSRYDQRCSA-N
rxn:2:99530:110248,COc1ccc2c(c1)C(NCC(c1ccc3c(c1)OCCCO3)C1COC1)CC1(CCCC1)O2,PQBFKBRJJFHQSX-UHFFFAOYSA-N
rxn:2:99530:112596,COc1cc2c(c3c1C(NCC(c1ccc4c(c1)OCCCO4)C1COC1)CC(C)O3)CCO2,UMBDRWFRTGOEGA-UHFFFAOYSA-N
042E6E49F17ABD3F_1C24D2B55ED6804C_6035_UN,C[C@@H](OC1=CC(=C(C=C1C(C)(C)C)F)C)C2CCCO2,JMMKIIAHBVYYNO-KEKZHRQWSA-N
0555D8D2024CAAC2_C01EDD58BEBDE015_6041_UN,C1(=CC=C(C=C1)C2CCCC2)NC3=C(N(C)C)C=CC=C3,ZSDWFKIZPFLANN-UHFFFAOYSA-N
06459D034D3A8024_81506DC552621813_7022_UN,C1(=CC(=C(C=C1)Cl)[N](=O)=O)NCC2=CC3=C(C=C2)OCCC3,VMTOWJAIPZRGPE-UHFFFAOYSA-N
076778F4E41E166C_A6C9759599E47AC7_6041_UN,O=[N](=O)C1=CC2=C(C=C1)N=CC=C2NC3=CC=CC4=C3CN(C)C4,WNPSIEQCKHIQQA-UHFFFAOYSA-N
0909ADBBB5A43B6F_7F9E255328E09F49_6041_UN,C2(=C1CCCCC1=CC=C2)NC3=C(C=CC(=C3)CN(C)C)C,OGCKTSLMLVMFKU-UHFFFAOYSA-N
09B926A67E89E7FA_5F758615C457AF4D_6039_UN,O(C2CCC1COCCC1C2)CCCCC3(C)OCCO3,LPZPTNNXGQQQQF-UHFFFAOYSA-N
0EDD94512B8B524B_2386EFF723BA4F5C_6029_UN,N#CCC1=CC2=C(C=C1)[N](C=C2)[S](C3=C[NH]C4=C3C=C(OC)C=C4)(=O)=O,FBMOVOXJZISYFQ-UHFFFAOYSA-N
0EE6849EDFEB25D6_4B74799F09316D73_6041_UN,C1(=CC2=C(C=C1)CCOC2=O)NC3=C(CN(C)C)C=CC=C3,ZTWITAMTWKRZTE-UHFFFAOYSA-N
12DC827EF2757935_F3A9ABB05D135D86_6041_UN,FC1=C(C=C(C=C1)NC3=CC2=C(C=C(N(C)C)C=C2)C=C3)C4OCCO4,ZQUVWMBBRUDNDM-UHFFFAOYSA-N
12F206CF6FC22FE8_1456C91C2F6C63DC_6039_UN,COCCOC1=C(C(=CC=C1)F)C(C)OCC(OC)C2CCCOC2,IMYIRVXVYTVSGT-UHFFFAOYSA-N
1526CB02FD7123DB_EFD5412791D68D18_6038_UN,N(C1=CC3=C(C=C1)OC2(CCC2)C=C3)C(=O)C4=C(C=CC(=C4)[N](=O)=O)F,VSSFJQIVKSWBJZ-UHFFFAOYSA-N
15FABAC09424362F_79F196F5CA613174_6041_UN,COC1=CC2=C(C=C1)C(=C(C=N2)[N](=O)=O)NC3=CC4=C(C=C3)OCCC4,QAZZJAUXTUDCQL-UHFFFAOYSA-N
17AE94B424FD05BB_FA64362EC2A83DD8_6041_UN,C2(=C1C(COCC1=CC=C2)=O)NC4=CC3=C(C=C(N(C)C)C=C3)C=C4,FBWSLSHNXMVBLP-UHFFFAOYSA-N
1828CBA7037B24FD_34B6F5B75FBDCBAA_6041_UN,C1(=CC2=C(C=C1)C(=O)CCC2)NC4=CC3=C(C=C(N(C)C)C=C3)C=C4,FSAULBMCNKUHPM-UHFFFAOYSA-N
1828CBA7037B24FD_D894ACA5F258DAC2_6041_UN,C1(=CC2=C(C=C1)C(=O)CCC2)NC4=CC3=C(C=C(N(C)C)C=C3)C=C4,FSAULBMCNKUHPM-UHFFFAOYSA-N
1938B11AD878EFED_97FB98BB5EA9899E_6041_UN,O=[N](=O)C2=C1OCCC1=CC(=C2)NC4=CC3=CC=NC(=C3C=C4)N(C)C,XKTAIMYTAHCCIC-UHFFFAOYSA-N
1A0453DC912467D8_30CA6E52147A66B5_6041_UN,C1(=CC2=C(C=C1)C=N[NH]2)NC4=C(C=C3CCOC3=C4)[N](=O)=O,JUXSJWJWQCAMJV-UHFFFAOYSA-N
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rxn:2:106465:136585,CCCCC(N[C@H]1CCC[C@@H]1N(C)C)C1CC2(CCC2)C1,PIDNNSSSDROLHD-FQECFTEESA-N
rxn:2:108619:118597,CCC(COC1CCCC(C)C1)N[C@H]1CC[C@H](N(C)C)C1,APGHPOSHMOUTIR-PGOFZRONSA-N
rxn:2:135101:136585,CCCCC(N[C@H]1CCCC[C@@H]1N(C)C)C1CC2(CCC2)C1,AJOHVGDWMUTBEG-MNNMKWMVSA-N
rxn:2:135101:71865,CCCC1(C)CCC(N[C@H]2CCCC[C@@H]2N(C)C)CC1,FWPUQTZFDDYBDH-SAGYGOJTSA-N
rxn:2:136585:135101,CCCCC(N[C@H]1CCCC[C@@H]1N(C)C)C1CC2(CCC2)C1,AJOHVGDWMUTBEG-MNNMKWMVSA-N
rxn:2:140837:140601,CCCC(CCC1CCCC1)N[C@H]1CC[C@@H](N(C)C)C1,RXJISUHGHXXNOS-UQJFVLDMSA-N
rxn:2:67296:87404,COCC(COC)NC(C)c1ccc2c(c1)OCCOCCOCCO2,CMFJZTIHMLYHNI-UHFFFAOYSA-N
rxn:2:68152:88365,CC1CCCCC1N(C)CCCNC1COC2(CC2)C1,LGPOBBHKQVDRAF-UHFFFAOYSA-N
rxn:2:68678:88365,CC1CCCCC1N(C)CCCNC1C[C@@H]2COC[C@H]12,NJLQYADTVKOYGM-QZAQUIPZSA-N
rxn:2:68991:88365,CC1CCCCC1N(C)CCCNC1CCOC2(CCC2)C1,VWKYMXFWCMVUKD-UHFFFAOYSA-N
rxn:2:69020:84443,COc1ccc(C)cc1C(N[C@H]1COC2(CCOCC2)[C@@H]1OC)C1CCOC1,CGLYEQOUOJPPTA-RMAKDWBASA-N
rxn:2:71557:88365,CC1CCCCC1N(C)CCCNC1CCOC12CCC2,YWSDNRSHXLMHME-UHFFFAOYSA-N
rxn:2:71865:135101,CCCC1(C)CCC(N[C@H]2CCCC[C@@H]2N(C)C)CC1,FWPUQTZFDDYBDH-SAGYGOJTSA-N
rxn:2:74555:123809,CCCCCN(C)C1CCCCCC1N[C@]1(C)C[C@H](N(C)C)C1,ZDLSVEYQDJXXJV-XLLSNORTSA-N
rxn:2:78092:93145,COc1ccc2c(c1)OCC(OC)C2NCC1(CN2CCOCC2)COC1,KEZKRAUYIABMKS-UHFFFAOYSA-N
rxn:2:80978:139904,CCOc1ccc(C)cc1C(COC)NCC1C(OC)C12CCOCC2,FYBFJSRYMYLTOX-UHFFFAOYSA-N
rxn:2:80978:95892,COc1cccc(C(CCN2CCOCC2)NCC2C(OC)C23CCOCC3)c1,NQZMFTZPVRJUAC-UHFFFAOYSA-N
rxn:2:81189:122201,COC(CNC(COC1CCOCC1)c1ccc(C)s1)C1CCCO1,DLMOIQPCWKFDNV-UHFFFAOYSA-N
rxn:2:81260:88365,CC1CCCCC1N(C)CCCNC1CCOC2CC12,ZBKNRKZJGNNEHR-UHFFFAOYSA-N
rxn:2:81281:123809,CCCCCN(C)C1CCCCCC1NC1(C)CC(N(C)C)C1,ZDLSVEYQDJXXJV-UHFFFAOYSA-N
rxn:2:81663:132988,CC1CCCN(CCCCNC2CCCC(N(C)C)CC2)C1,QHEBIJBQLNFFSB-UHFFFAOYSA-N
rxn:2:86625:120019,COC(CCNC1CCCN(C2COC2)C1)c1ccc2c(c1)OCCCO2,UANLYKZEXKJWDY-UHFFFAOYSA-N
rxn:2:88365:103095,CC1CCCCC1N(C)CCCNC1COC2(CCC2)C1,WNPICOSKLRCRIT-UHFFFAOYSA-N
rxn:2:88365:123787,CC1CCCCC1N(C)CCCNC1COC2(CCCC2)C1,KSQXVFXDKMKBFT-UHFFFAOYSA-N
rxn:2:88365:139812,CC1CCCCC1N(C)CCCNC1CCOC2(CC2)C1,KGBJVZLYTMGWEP-UHFFFAOYSA-N
rxn:2:88365:68152,CC1CCCCC1N(C)CCCNC1COC2(CC2)C1,LGPOBBHKQVDRAF-UHFFFAOYSA-N
rxn:2:88365:68678,CC1CCCCC1N(C)CCCNC1C[C@@H]2COC[C@H]12,NJLQYADTVKOYGM-QZAQUIPZSA-N
rxn:2:88365:71557,CC1CCCCC1N(C)CCCNC1CCOC12CCC2,YWSDNRSHXLMHME-UHFFFAOYSA-N
rxn:2:88365:91336,CC1CCCCC1N(C)CCCNC1CC[C@@H]2COC[C@H]12,QSLNSWUEWFXJHR-RRVJSXQFSA-N
rxn:2:88365:99409,CC1CCCCC1N(C)CCCNC1COC2CCCOC2C1,IOPYTPIVNAYQMO-UHFFFAOYSA-N
rxn:2:88365:99593,CC1CCCCC1N(C)CCCNC1CC2(COC2)C1,FTBOIRYNUHPMBP-UHFFFAOYSA-N
rxn:2:94145:95521,CCC#CCC1CCCC1NC[C@@H]1CCCC[C@@H]1N(C)C,RLPWHWJHEFCMFV-JEVOJNTISA-N
rxn:2:98787:80088,COC1COCCC1CNC(CC1=NCCO1)c1ccc2c(c1)OCO2,JHVNBZWLSVZAGG-UHFFFAOYSA-N
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rxn:1:48723:16773,Cc1c(-c2cn([C@H]3CC[C@]4(C)C5CC[C@@]6(C)C(CC[C@H]6O)C5CC[C@H]4C3)nn2)cnn1-c1ccc(S(=O)(=O)C(F)(F)F)cc1,QJJUNICZKINZAP-KDZLHLFKSA-N
rxn:1:49308:29587,COC1(OC)CCC2=C(CCC3C2CCC2(C)C3CCC2(O)c2cn([C@@H]3CCCC[C@H]3N3CCCCCC3)nn2)C1,LHTXVTACGPBQHB-IRLNLXEISA-N
rxn:1:54391:3221,CCOC(=O)C1(Cc2cn(CCC3C(c4ccc(S(C)(=O)=O)cc4)C3(F)F)nn2)CCCO1,RRXPCKBGFNGLLV-UHFFFAOYSA-N
rxn:1:54465:2274,CCOC(=O)C1(Cc2cn(CCC3C(c4ccccc4S(=O)(=O)O)C3(F)F)nn2)CCCCO1,OVUPCHJYZVJZIW-UHFFFAOYSA-N
rxn:1:54521:3221,CCOC(=O)C1(Cc2cn(CCC3C(c4ccc(S(N)(=O)=O)cc4)C3(F)F)nn2)CCCO1,CBDAGAGKTMVVSL-UHFFFAOYSA-N
rxn:1:59746:5454,CN1CCOCC1(CO)c1cn(C2CCN(C(=O)NC3CCCCC3)CC2)nn1,VOQPWMOMEGMJJK-UHFFFAOYSA-N
rxn:1:59752:5454,CN1CCOCC1(CO)c1cn(C2CCN(C(=O)NC3CCCCCC3)CC2)nn1,ZFXIOUAPXZVQTJ-UHFFFAOYSA-N
rxn:1:59777:4685,O=c1oc2cc(S(=O)(=O)Cl)ccc2n1Cc1cn(C2CCCN(S(=O)(=O)N3CCCC3)C2)nn1,JJAMUBIBCHUIJZ-UHFFFAOYSA-N
rxn:1:59780:4685,O=c1oc2cc(S(=O)(=O)Cl)ccc2n1Cc1cn(C2CCCN(S(=O)(=O)N3CCCCCC3)C2)nn1,RKJRGHVFLCWOIV-UHFFFAOYSA-N
rxn:1:59952:18141,CN1CCc2nn(C3CCCSC3)c(-c3cn([C@H]4CN(C(=O)OC(C)(C)C)C[C@H]4S(C)(=O)=O)nn3)c2C1,WBQLGJZKDDBUAF-KCECWRNFSA-N
rxn:1:60667:28131,COc1ccccc1[C@@H]1CO[C@H](Cn2cc(C3(O)CCC4C5CCC6Cc7nn(S(C)(=O)=O)cc7CC6(C)C5CCC43C)nn2)C1,NSJAYTGUXZIICZ-TZONDCHUSA-N
rxn:1:60702:28131,COc1cccc([C@@H]2CO[C@H](Cn3cc(C4(O)CCC5C6CCC7Cc8nn(S(C)(=O)=O)cc8CC7(C)C6CCC54C)nn3)C2)c1,RXYUSCOHBCRFLT-COWISHMASA-N
rxn:1:61916:1880,C[C@@]12C=CCC1C1CC[C@H]3C[C@@H](n4cc(-c5cc(S(N)(=O)=O)cnc5OCC5CCOCC5)nn4)CC[C@]3(C)C1CC2,JMEFJSUPTIRBQV-PYTIUGJJSA-N
rxn:1:61916:31130,C[C@@]12C=CCC1C1CC[C@H]3C[C@@H](n4cc(-c5cc6cnc(Nc7ccc(S(C)(=O)=O)cc7)nc6n([C@@H]6CCC[C@@]6(C)O)c5=O)nn4)CC[C@]3(C)C1CC2,GHPNQHXAHJSWEJ-AFAWJESPSA-N
rxn:2:106977:127114,COCC1CC(NCC2(c3ccc4c(c3)OCO4)CCOCC2)CCO1,DCWZWALFAUPBNS-UHFFFAOYSA-N
rxn:2:106977:135300,COCC1CC(NCCC2CC2c2ccc3c(c2)OCCCO3)CCO1,YUZUDVODYXBMTL-UHFFFAOYSA-N
rxn:2:106977:137630,COCC1CC(NC(COC2CCCC2)c2ccc3c(c2)OCO3)CCO1,DMFGMVHQCHOMOZ-UHFFFAOYSA-N
rxn:2:110217:139945,COc1cc2c(cc1CNC(CCN1CCOCC1)c1ccc3c(c1)CCCC3)OCO2,MQHNGTQGGDQGMW-UHFFFAOYSA-N
rxn:2:112459:137422,COCOc1ccc2c(c1)COCC2NCCC(c1ccc2c(c1)OCO2)C1CCCC1,GRSNFQILKPTKRW-UHFFFAOYSA-N
rxn:2:112459:137630,COCOc1ccc2c(c1)COCC2NC(COC1CCCC1)c1ccc2c(c1)OCO2,LNMJNLWQSKLSCQ-UHFFFAOYSA-N
rxn:2:115474:158875,COc1cc2c(cc1-c1cccc3c1CCC3)CCC2NCCC1COCC2(CCC2)O1,KJPHRIXYRVVSJA-UHFFFAOYSA-N
rxn:2:119961:155490,COc1ccc2ccccc2c1C(CN1CCCCC1)NCC1COC2(CC2)CO1,WSEQSPJJYNLBST-UHFFFAOYSA-N
rxn:2:129712:127114,COCC1CCC(NCC2(c3ccc4c(c3)OCO4)CCOCC2)CO1,WYUODHUQYQLESL-UHFFFAOYSA-N
rxn:2:129712:137630,COCC1CCC(NC(COC2CCCC2)c2ccc3c(c2)OCO3)CO1,LHDGWZPKIBATJH-UHFFFAOYSA-N
rxn:2:137284:135458,COc1cc2c(cc1CNC(CN1CCCCCC1)c1ccc3c(c1)CCC3)OCCO2,NGZZQVQKDLUGCO-UHFFFAOYSA-N
rxn:2:137284:92129,COc1cc2c(cc1CNC(CCN1CCCCC1)c1ccc3c(c1)CCC3)OCCO2,KXROXNKXFOXWJB-UHFFFAOYSA-N
rxn:2:137630:106977,COCC1CC(NC(COC2CCCC2)c2ccc3c(c2)OCO3)CCO1,DMFGMVHQCHOMOZ-UHFFFAOYSA-N
rxn:2:138654:139945,COc1cc(NC(CCN2CCOCC2)c2ccc3c(c2)CCCC3)c2c(c1)OCCO2,FXHKKUZYJVDGPP-UHFFFAOYSA-N
rxn:2:139945:139366,COc1cc(CNC(CCN2CCOCC2)c2ccc3c(c2)CCCC3)cc2c1OCO2,NXPSUCMCVKBMIY-UHFFFAOYSA-N
rxn:2:67296:120674,COCCc1ccc2c(c1)C(NC(C)c1ccc3c(c1)OCCOCCOCCO3)CCCO2,GBWYTFDCYAVBFH-UHFFFAOYSA-N
rxn:2:67296:132350,COCC1CC1CNC(C)c1ccc2c(c1)OCCOCCOCCO2,ZIOJRAWRCRGVSG-UHFFFAOYSA-N
rxn:2:69577:128918,COC1CCCCC1CCNC(c1ccc2c(c1)CCCO2)C1COCCO1,SFRXUKOORHINHM-UHFFFAOYSA-N
rxn:2:69577:72060,COC1CCCCC1CCNC1CCCCC1c1ccc2c(c1)OCCO2,DNNNCOPOSLXPOV-UHFFFAOYSA-N
rxn:2:69577:75485,COC1CCCCC1CCNC1CCCC1Cc1ccc2c(c1)OCO2,VUTFKHOQVQAQET-UHFFFAOYSA-N
rxn:2:69577:80088,COC1CCCCC1CCNC(CC1=NCCO1)c1ccc2c(c1)OCO2,VCYLBGOGQJFSEC-UHFFFAOYSA-N
rxn:2:69577:93658,COC1CCCCC1CCNC(CN1CCCC1)c1ccc2c(c1)OCO2,IIIOPIRMSKWCOL-UHFFFAOYSA-N
rxn:2:69860:67296,COCCC(NC(C)c1ccc2c(c1)OCCOCCOCCO2)c1ccc2c(c1)OCCO2,UXRURFCGRNAKHH-UHFFFAOYSA-N
rxn:2:78092:80263,COc1ccc2c(c1)OCC(OC)C2NC(c1ccc2c(c1)CCCO2)C1COCCO1,PJDJINRAGDLGFT-UHFFFAOYSA-N
rxn:2:78879:113447,COc1ccc2c(c1)CC(CNC(CCN1CCCC1)c1ccc3c(c1)OCCO3)CO2,SRMUJBGWJAFCQS-UHFFFAOYSA-N
rxn:2:78879:89497,COc1ccc2c(c1)C(CNC(CCN1CCCC1)c1ccc3c(c1)OCCO3)CCCO2,KCGTYWRLDBRRPR-UHFFFAOYSA-N
rxn:2:80088:80292,COC1CCCCC1CNC(CC1=NCCO1)c1ccc2c(c1)OCO2,TWSIOARFZVIBAF-UHFFFAOYSA-N
rxn:2:80292:80088,COC1CCCCC1CNC(CC1=NCCO1)c1ccc2c(c1)OCO2,TWSIOARFZVIBAF-UHFFFAOYSA-N
rxn:2:81278:92129,COc1cc2c(cc1CNC(CCN1CCCCC1)c1ccc3c(c1)CCC3)OCCCO2,FTNGYQAZIZKTJZ-UHFFFAOYSA-N
rxn:2:86625:134300,COC(CCNC1CCCC2CSCC21)c1ccc2c(c1)OCCCO2,RUOCPERGKZPIOM-UHFFFAOYSA-N
rxn:2:86625:86964,COC(CCNC1CCN(c2ccc3c(c2)OCCCO3)C1)c1ccc2c(c1)OCCCO2,MZZCZRIWKOORMO-UHFFFAOYSA-N
rxn:2:86625:93992,COC(CCNC1CCCC23OCCC2CC13)c1ccc2c(c1)OCCCO2,QUARQMRUHLRJAL-UHFFFAOYSA-N
rxn:2:86746:156397,COc1cc2c(c3ccccc13)CCCCC2NCC1CCC(COC2CCOCC2)O1,CNOJRLQTKQOKPX-UHFFFAOYSA-N
rxn:2:87199:95388,COC1CC2CC(NCCC3(c4ccc5c(c4)OCCCO5)COC3)C2C1,OLCUHLUGNZCGJV-UHFFFAOYSA-N
rxn:2:92129:137284,COc1cc2c(cc1CNC(CCN1CCCCC1)c1ccc3c(c1)CCC3)OCCO2,KXROXNKXFOXWJB-UHFFFAOYSA-N
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CEB42A082DE7C492_07DEB8E48B6BAB91_6034_UN,COC1=CC2=C(C=C1)N(C=C2C3=CCNCC3)CC4(N)CCOC4,FRJSIWFPPGKHBL-UHFFFAOYSA-N
D063A158962A9856_9BFC9095E92FE63D_7019_UN,C(C1=CC2=C(C=C1)COC2)=CC4=CC=C(C3=C(C=C([N](=O)=O)C=C3)Cl)O4,WOKGQFYFZVTNMS-UHFFFAOYSA-N
D0894E5ADB8BCF8B_077C21D7803A9F05_6029_UN,N(C1=CC(=CC=C1)C2=CSC=C2)[S](C3=C(C=CC(=C3)CC)C#N)(=O)=O,CISAEMZOWCGTAS-UHFFFAOYSA-N
D0E240188FDAA194_C688023AAF6B4D13_6041_UN,O=[N](=O)C2=C(C=C1OCCOC1=C2)NC3=CC4=C(N=C3)CCOC4,FHVMZMCYMHFZCG-UHFFFAOYSA-N
D20A06DB75B12905_2C2641ABD054F711_6034_UN,NC1=CC2=C(C=C1)C=CN2CC3(F)CNCC34CCC4,WQSKAKFYOLBWTL-UHFFFAOYSA-N
D20A06DB75B12905_D40142D8849A2886_6034_DP,NC1=CC2=C(C=C1)C=C[N]2CC3(F)CNCC34CCC4,WQSKAKFYOLBWTL-UHFFFAOYSA-N
D4FB69A245549308_C64BD71A191536A9_7019_UN,C(C1=CC2=C(C=C1)OCC2)=CC3=C([N](=O)=O)C=NC=C3,GXUKNKSYLVUDOL-UHFFFAOYSA-N
D873C37F3C933AA7_027679BCD8012F13_6041_UN,C2(=C1N=CC=CC1=CC=C2)NC4=C(C=C3OCCOC3=C4)[N](=O)=O,MAKXJHFVJPQZEO-UHFFFAOYSA-N
D873C37F3C933AA7_C97CCF3574CC0E55_6041_UN,C2(=C1N=CC=CC1=CC=C2)NC4=C(C=C3OCCOC3=C4)[N](=O)=O,MAKXJHFVJPQZEO-UHFFFAOYSA-N
DBA6897B0ECC5162_45F27F9B9828E828_6041_UN,C1(=CC2=C(C=C1)SN=C2)NC4=C(C=C3CCOC3=C4)[N](=O)=O,BFWQJBUSKVCJPU-UHFFFAOYSA-N
DBA6897B0ECC5162_6CE5B1104BD9A41F_6041_UN,C1(=CC2=C(C=C1)SN=C2)NC4=C(C=C3CCOC3=C4)[N](=O)=O,BFWQJBUSKVCJPU-UHFFFAOYSA-N
DC24FE2EA23CA9D0_A61FE80E93133B28_6041_DP,CC1(C)COC2=C1C=CC(=C2)NC[C@@]34CCCN[C@H]3CCCC4,PNVBKCJNVWASOO-AZUAARDMSA-N
DE1C1832C8ED7B19_46987BB4168E2E66_6035_DP,NCC3(OC2=C1C=CC(=CC1=NC=C2)Cl)CCCNC3,DRSSHUXJPJZMFZ-UHFFFAOYSA-N
DE8F20441228109E_A8BA28B6B28AD25D_6035_UN,CC3(C)[C@@H](OC1=C(C=CC=C1)CC2CC2)[C@H]4CCCN[C@@H]34,KVWGRGRBLXUULJ-JQHSSLGASA-N
DFFF08E96A4DE7BA_5B0FDA2D467BCE9D_7019_UN,O=[N](=O)C1=CC4=C(C(=C1)C=CC2=CC=CC3=C2C=C(OC)C=C3)OCOC4,JRICBPFUHPAVIQ-UHFFFAOYSA-N
E10A3BB0CAB172A4_C771840CACD84600_6041_UN,C1(=CC2=C(C=C1)COC2)NC4=C3C=NC=CC3=C(C=C4)[N](=O)=O,IKWSPJUNFIDTTO-UHFFFAOYSA-N
E12BD17AC021875E_4051D64B81207581_6026_UN,CC1=C(C=C(C=C1)[S](=O)(=O)NC2=CC(=CC(=C2)CN(C)C)C)CCl,PITLFQJZJQFZCD-UHFFFAOYSA-N
E220CF7EF9411C13_0A4FBA3F8AD66901_6034_UN,CNC1=NN=C(N1CC2(F)CNCC23COC3)C4=CC=CC=C4,DNIHMWTVCVXKAM-UHFFFAOYSA-N
E3A931F6B3996E8C_D9349079360D0FFD_6041_UN,C1(=CC2=C(C=C1)SC=C2)NC4=C(C=C3OCCCOC3=C4)[N](=O)=O,FRGPMRGGXAJCAF-UHFFFAOYSA-N
E66C037369B06731_F49CAA00709594FD_6041_UN,O=[N]1=CC=C(C=C1)NC3=C2C=CC=NC2=C(C=C3)[N](=O)=O,FMLDHQMWRICNAB-UHFFFAOYSA-N
E73345933A611C3F_4DFC96BB6DDF7B3D_6041_UN,FC1=CC3=C(C(=C1)NCC2(N(C)C)CCCCCC2)C=CO3,JYDOZIJQAZVEBJ-UHFFFAOYSA-N
E9C19F36AA9F7FD8_EB756E05E5D98F0E_6041_UN,C1(=CC2=C(C=C1)C(=C)CC2)NC4=C(C=C3OCCOC3=C4)[N](=O)=O,AIDVEWGEMHGBIV-UHFFFAOYSA-N
E9C8A2D42B525358_3993C03707394E2F_6041_UN,C[N]1C(=CC2=C1C=CN=C2)NC3=CC=C(C=C3)[N](=O)=O,HQECBWXTKNJSOL-UHFFFAOYSA-N
EB32154AC4652F8E_808678459EB4B626_6041_UN,FC1=C(C=C(C=C1)C2=NNC(C=C2)=O)NC4=C(C=C3OCCOC3=C4)[N](=O)=O,QCBYOAWEZXKYHI-UHFFFAOYSA-N
EBBBD54A238E39FB_7A36EAE07C2FABF1_6035_DP,NCC3(OC1=C(C2=C(C=C1)C=CC=C2)Br)CCCNC3,RFOFPXDQSKQDAC-UHFFFAOYSA-N
ED220CB458510942_5174522382E82700_6041_UN,C2(=C1C=NC=CC1=CC=C2)NC4=C(C=C3OCCCOC3=C4)[N](=O)=O,PKTXZONGWNENSU-UHFFFAOYSA-N
ED220CB458510942_5EE536611A275A6B_6041_UN,C2(=C1C=NC=CC1=CC=C2)NC4=C(C=C3OCCCOC3=C4)[N](=O)=O,PKTXZONGWNENSU-UHFFFAOYSA-N
ED9AB50E93D76B70_AFED6B8422CC8CC9_6041_DP,N3CCC1=C(C(=CC=C1)NCC2(N(C)C)CCCCC2)C3,YACKDCSUZNUSRU-UHFFFAOYSA-N
EDEBA18452B21316_55AD17C9A135DA53_6041_UN,C1(=COC2=C1C=NC=C2)NC4=C(C=C3OCCCOC3=C4)[N](=O)=O,NGQXTUIMRIJXMP-UHFFFAOYSA-N
F093DB4B436458D9_A16D3817964DFA21_6034_UN,CC1=C(C3=C(N1CC2(F)CC2)C=CC=C3)C4=CCNCC4,APJKOTTWWSHBJN-UHFFFAOYSA-N
F0B7295D0B019649_BC7FC079BB3AACD3_6041_UN,C1(=CC2=C(C=C1)SNC2=O)NC4=C(C=C3OCCCC3=C4)[N](=O)=O,IYGVFQDFYXMHEI-UHFFFAOYSA-N
F2DAA0F6FC4AB9C4_6938A9BB0FD9DDDE_6039_UN,O(C2=C1OCCCOC1=CC=C2)CC(F)C3CCOCC3,WPKXJUSTDSQWHL-UHFFFAOYSA-N
F45855A9ACEFB636_2908C42F8132B0D3_6029_UN,N(C1=C2C(=CC=C1)COCC2)[S](C3=CC4=C(C=C3)OC(=C4)C)(=O)=O,OWAVGDCINOXGJC-UHFFFAOYSA-N
FA4AB4335794C453_A35BC90161C5F85B_7005_UN,[NH]2C1=CC=C(C=C1N=C2C3=CC4=C(C=C3)OCOC4)[N](=O)=O,WGRSAYRKWSAMCD-UHFFFAOYSA-N
FA92347B01EFBBE0_557CE7024C22D1B7_6041_UN,CC1=CC2=C(C=C1)N=CC(=C2)NC4=C(C=C3OCCCOC3=C4)[N](=O)=O,DOTMGLKBLJYAKJ-UHFFFAOYSA-N
rxn:1:42714:7598,CCOc1ccc(C#CCn2cc([C@]3(O)CC[C@@H]4[C@@H]5CCc6cc(OS(=O)(=O)O)ccc6[C@@H]5CC[C@@]43C)nn2)cn1,OLELWGMQQSZCIP-OVFVTOLCSA-N
rxn:1:44831:24325,CCN1CCCC(O)(Cn2cc(-c3cccc(OCC(=O)N4CCC(F)(F)CC4)c3)nn2)C1,FYJSJKSQNCVMPN-UHFFFAOYSA-N
rxn:1:61109:18141,CN1CCc2nn(C3CCCSC3)c(-c3cn(CCN4CCC(CF)CC4)nn3)c2C1,XDKQTYZQFSOYSM-UHFFFAOYSA-N
rxn:1:61916:17617,C[C@@]12C=CCC1C1CC[C@H]3C[C@@H](n4cc(-c5cc(C6CCC6)n(-c6ccc(S(C)(=O)=O)cc6)n5)nn4)CC[C@]3(C)C1CC2,XJENPLBGOBJFAP-GQTPBRFWSA-N
rxn:1:64948:29587,COC1(OC)CCC2=C(CCC3C2CCC2(C)C3CCC2(O)c2cn(CCOS(C)(=O)=O)nn2)C1,GMKKCJARKAPYEX-UHFFFAOYSA-N
rxn:2:104905:138924,COc1cc(CN2CCCCCC2)ccc1CNC1CCCc2cc3c(cc21)OCCO3,QOYXVQQOFMGLBK-UHFFFAOYSA-N
rxn:2:108023:162898,COc1cc2c(cc1-c1ccc3c(c1)CCO3)CCC2NCC1CCC2(CCOCC2)O1,RJYPSWGGNNAMEM-UHFFFAOYSA-N
rxn:2:109471:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2Nc1c2c(cc3c1OCC3)CCO2,NHVYCQYXUUUEKF-UHFFFAOYSA-N
rxn:2:109471:145434,COc1cccc2c1OCCC(CN1CCCCC1)C2Nc1c2c(cc3c1OCC3)CCO2,XYJVWBVWECCFBQ-UHFFFAOYSA-N
rxn:2:113452:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCC1COc2cc3c(cc21)CCC3,ZOIKVPCDSZNJIT-UHFFFAOYSA-N
rxn:2:116276:138688,CN(C)[C@@]1(C)CCC[C@@H]1NC1CC2CC1C1CCCC21,XZRJJFPHRLVCDN-VKBQKHEXSA-N
rxn:2:118220:133361,COc1cc(CCNC2CCC(C)(N3CCOCC3)CC2)cc2c1OCO2,JVOWJLRMRIWTGT-UHFFFAOYSA-N
rxn:2:118220:137284,COc1cc2c(cc1CNC1CCC(C)(N3CCOCC3)CC1)OCCO2,RVWHSTNGTIFORC-UHFFFAOYSA-N
rxn:2:122320:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCc1ccc2c(n1)OCCO2,YEAVHNMQMXPAKN-UHFFFAOYSA-N
rxn:2:124857:86382,CN1CCCC(N(C)Cc2ccc(NC3CCCCC3N(C)C)nc2)C1,JWRXSYVYCORFDH-UHFFFAOYSA-N
rxn:2:127452:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCc1cccc2c1OCCCO2,RYGAMJOGAHGQML-UHFFFAOYSA-N
rxn:2:128557:162898,COc1cc2c(cc1-c1ccc3c(c1)CCO3)CCC2NCC1CCCC2(CCOC2)O1,RCMLUAGWWJNOPL-UHFFFAOYSA-N
rxn:2:132036:136049,COC1CCCC1CNC(CCN1CCOCC1)c1ccc2c(c1)OCCO2,IGSOLQUECWLXHG-UHFFFAOYSA-N
rxn:2:133361:135458,COc1cc(CCNC(CN2CCCCCC2)c2ccc3c(c2)CCC3)cc2c1OCO2,FWQIVBVEDBEBCX-UHFFFAOYSA-N
rxn:2:135458:133361,COc1cc(CCNC(CN2CCCCCC2)c2ccc3c(c2)CCC3)cc2c1OCO2,FWQIVBVEDBEBCX-UHFFFAOYSA-N
rxn:2:136970:162898,COc1cc2c(cc1-c1ccc3c(c1)CCO3)CCC2NCC1CC2(CCOCC2)CO1,RSDCFGJYYFSLRH-UHFFFAOYSA-N
rxn:2:138924:104905,COc1cc(CN2CCCCCC2)ccc1CNC1CCCc2cc3c(cc21)OCCO3,QOYXVQQOFMGLBK-UHFFFAOYSA-N
rxn:2:138924:71752,COc1cc(CN2CCCCCC2)ccc1CNC1COCCc2cc3c(cc21)OCCCO3,NHDUTQXBNZPLJB-UHFFFAOYSA-N
rxn:2:141184:162898,COc1cc2c(cc1-c1ccc3c(c1)CCO3)CCC2NCC1CC2(CCCOC2)CO1,RWCNTHWPKJOCGA-UHFFFAOYSA-N
rxn:2:66687:137963,CC1CCc2cc3c(cc2C(NCc2cccc(COC4CCCCC4)c2)C1)OCCCO3,OYIXTLZDEHOTNH-UHFFFAOYSA-N
rxn:2:66687:81278,COc1cc2c(cc1CNC1CC(C)CCc3cc4c(cc31)OCCCO4)OCCCO2,LTDRTOHFUKUDHG-UHFFFAOYSA-N
rxn:2:66687:91029,CC1CCc2cc3c(cc2C(NCc2cccc(COC4CCCC4)c2)C1)OCCCO3,GPBBBYPIYRLXKN-UHFFFAOYSA-N
rxn:2:67296:86244,COc1cc2c(cc1OC)C(CNC(C)c1ccc3c(c1)OCCOCCOCCO3)CCO2,DDFXQWNRILRNME-UHFFFAOYSA-N
rxn:2:68045:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCC1CC2(CCCCCC2)O1,BPGGBTJVSNCKAR-UHFFFAOYSA-N
rxn:2:68045:162898,COc1cc2c(cc1-c1ccc3c(c1)CCO3)CCC2NCC1CC2(CCCCCC2)O1,XZLXTBBWAPAHGK-UHFFFAOYSA-N
rxn:2:68409:86625,COC(CCNC1CC[Si]2(CCCC2)CC1)c1ccc2c(c1)OCCCO2,WGIRGMFRVQRKLU-UHFFFAOYSA-N
rxn:2:69577:67296,COC1CCCCC1CCNC(C)c1ccc2c(c1)OCCOCCOCCO2,ORVANOKOCWGPIO-UHFFFAOYSA-N
rxn:2:69577:77220,COC1CCCCC1CCNC(CN1CCCCC1)c1ccc2c(c1)OCO2,NLHUYBLRWRXRHA-UHFFFAOYSA-N
rxn:2:69718:85671,CN1CCC(NCc2ccc(COC3CCOCC3)o2)C12CCCC2,WSQYZBULKJTFSI-UHFFFAOYSA-N
rxn:2:70523:84473,COc1cc(C2CC2CCNC2CCCC2N2CCCCCCC2)cc2c1OCO2,VWMBHAXKFSOHFQ-UHFFFAOYSA-N
rxn:2:71366:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCC1CC2(CCCCCCC2)O1,IUCAMVABOHRNDP-UHFFFAOYSA-N
rxn:2:71366:159179,COc1cc2c(cc1-c1ccc3c(c1)CC3)CCC2NCC1CC2(CCCCCCC2)O1,FFLUKZFXEPICIY-UHFFFAOYSA-N
rxn:2:71589:86625,COC(CCNC1CC2(CCCOC2)C1)c1ccc2c(c1)OCCCO2,KRYCOGGIAZHCIK-UHFFFAOYSA-N
rxn:2:71630:94905,CC1CC(NCC2CCC(COC3CCCCC3)O2)c2ccccc2O1,NTMLOAIGFJTOCS-UHFFFAOYSA-N
rxn:2:71752:138924,COc1cc(CN2CCCCCC2)ccc1CNC1COCCc2cc3c(cc21)OCCCO3,NHDUTQXBNZPLJB-UHFFFAOYSA-N
rxn:2:72986:135458,COc1cc(CNC(CN2CCCCCC2)c2ccc3c(c2)CCC3)cc2c1OCCO2,KGAZSRLNCPZPPK-UHFFFAOYSA-N
rxn:2:73050:86625,COC(CCNC1CC[Si]2(CCCCC2)CC1)c1ccc2c(c1)OCCCO2,FALYLDFQNBCMAI-UHFFFAOYSA-N
rxn:2:73947:123375,CC[C@@H](NC1CCCCCCCCCCCC[C@@H](C)C1)c1ccc(O[Si](C)(C)C)cc1,OWDKRMPFUSQQQY-FILBFNMPSA-N
rxn:2:74895:84473,COc1cc(C2CC2CCNC2CCCCC2CN2CCCCC2)cc2c1OCO2,GCTLPPIPQGSTPO-UHFFFAOYSA-N
rxn:2:74895:86625,COC(CCNC1CCCCC1CN1CCCCC1)c1ccc2c(c1)OCCCO2,AMAOSLRTQYMJJT-UHFFFAOYSA-N
rxn:2:77220:98787,COC1COCCC1CNC(CN1CCCCC1)c1ccc2c(c1)OCO2,YKAFKXFPIVWMMB-UHFFFAOYSA-N
rxn:2:78879:136049,COC1CCCC1CNC(CCN1CCCC1)c1ccc2c(c1)OCCO2,HKZOCSYKOVQGAF-UHFFFAOYSA-N
rxn:2:80292:132036,COC1CCCCC1CNC(CCN1CCOCC1)c1ccc2c(c1)OCCO2,SWOBBJZXLMWJSV-UHFFFAOYSA-N
rxn:2:81278:118220,COc1cc2c(cc1CNC1CCC(C)(N3CCOCC3)CC1)OCCCO2,XBAXUIAJRPZPNO-UHFFFAOYSA-N
rxn:2:81278:135458,COc1cc2c(cc1CNC(CN1CCCCCC1)c1ccc3c(c1)CCC3)OCCCO2,WBARUYAWSUCYSP-UHFFFAOYSA-N
rxn:2:81278:139945,COc1cc2c(cc1CNC(CCN1CCOCC1)c1ccc3c(c1)CCCC3)OCCCO2,PEBXRYDRMLWAQW-UHFFFAOYSA-N
rxn:2:82270:92456,COC(CNC1CC(CN2CCCCCC2)C1)c1ccc2c(c1)OCO2,GWAXOCCWDIFSGH-UHFFFAOYSA-N
rxn:2:84473:70523,COc1cc(C2CC2CCNC2CCCC2N2CCCCCCC2)cc2c1OCO2,VWMBHAXKFSOHFQ-UHFFFAOYSA-N
rxn:2:86625:114942,COC(CCNC1CCN(CC2CC2)CC1)c1ccc2c(c1)OCCCO2,GDRKEQTZUJRZEO-UHFFFAOYSA-N
rxn:2:86625:115675,COC(CCNC1CCCC12CCCS2)c1ccc2c(c1)OCCCO2,FANBUWYKSDMQIA-UHFFFAOYSA-N
rxn:2:86625:119877,COC(CCNC1CCC(CN2CCOCC2)CC1)c1ccc2c(c1)OCCCO2,SOWYUQUKPBCFKG-UHFFFAOYSA-N
rxn:2:86625:132617,COC(CCNCC1CCCCN1CC1CC1)c1ccc2c(c1)OCCCO2,FVUTXRBZXSZBMX-UHFFFAOYSA-N
rxn:2:86625:136997,COC(CCNC1CCC(CC2CCOCC2)CC1)c1ccc2c(c1)OCCCO2,UJAWPOSRGQNWPK-UHFFFAOYSA-N
rxn:2:86625:139327,COC(CCNC1CCCC2(COC2)C1)c1ccc2c(c1)OCCCO2,TVYJOEWZPBQCDE-UHFFFAOYSA-N
rxn:2:86625:68409,COC(CCNC1CC[Si]2(CCCC2)CC1)c1ccc2c(c1)OCCCO2,WGIRGMFRVQRKLU-UHFFFAOYSA-N
rxn:2:86625:71589,COC(CCNC1CC2(CCCOC2)C1)c1ccc2c(c1)OCCCO2,KRYCOGGIAZHCIK-UHFFFAOYSA-N
rxn:2:86625:73050,COC(CCNC1CC[Si]2(CCCCC2)CC1)c1ccc2c(c1)OCCCO2,FALYLDFQNBCMAI-UHFFFAOYSA-N
rxn:2:86625:74895,COC(CCNC1CCCCC1CN1CCCCC1)c1ccc2c(c1)OCCCO2,AMAOSLRTQYMJJT-UHFFFAOYSA-N
rxn:2:86625:83644,COC(CCNC1CCCCC1CN1CCCC1)c1ccc2c(c1)OCCCO2,NEXQLWVPLMJAHD-UHFFFAOYSA-N
rxn:2:86625:84299,COC(CCNC1CCCC(C2CCOCC2)C1)c1ccc2c(c1)OCCCO2,LUNJCMZUTKLEPU-UHFFFAOYSA-N
rxn:2:86625:91801,COC(CCNC1CCCC1CN1CCCCCC1)c1ccc2c(c1)OCCCO2,GYWZIYFMYBBSBS-UHFFFAOYSA-N
rxn:2:86625:92220,COC(CCNC1CCC12CCOCC2)c1ccc2c(c1)OCCCO2,NXCCUNDEZMVBOT-UHFFFAOYSA-N
rxn:2:86625:94193,COC(CCNCC1CCCN1CC1CC1)c1ccc2c(c1)OCCCO2,HEBCZRWTSWTSLE-UHFFFAOYSA-N
rxn:2:86625:94265,COC(CCNC1CCCCCC1CN1CCCCCC1)c1ccc2c(c1)OCCCO2,YDYJDSYUINUDPY-UHFFFAOYSA-N
rxn:2:86625:95529,COC(CCNC1CCOCC1CN1CCCCC1)c1ccc2c(c1)OCCCO2,YLHWFAWUGOBFNL-UHFFFAOYSA-N
rxn:2:90153:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCc1cccc2c1CCCO2,IGPUGAWBVJLYMK-UHFFFAOYSA-N
rxn:2:91801:100839,COc1cc(C2CC2CNC2CCCC2CN2CCCCCC2)cc2c1OCO2,RIKJKLWTSCJFHV-UHFFFAOYSA-N
rxn:2:91872:156397,COc1cc2c(c3ccccc13)CCCCC2NCCC1CCC2(CCOCC2)CO1,WAZRHFVDJUWNRD-UHFFFAOYSA-N
rxn:2:91872:159179,COc1cc2c(cc1-c1ccc3c(c1)CC3)CCC2NCCC1CCC2(CCOCC2)CO1,MSEHIBGBPPVOCI-UHFFFAOYSA-N
rxn:2:92296:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCc1ccc2c(c1)OCCCO2,DKIMMXBQFDQSFI-UHFFFAOYSA-N
rxn:2:92456:82270,COC(CNC1CC(CN2CCCCCC2)C1)c1ccc2c(c1)OCO2,GWAXOCCWDIFSGH-UHFFFAOYSA-N
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rxn:1:61765:7462,COC1(OC)CCC2=C(C[C@@H](C)[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@]2(O)c2cn(-c3ccc(S(=O)(=O)O)cc3)nn2)C1,AWHYLUCIQOEZDA-GFTJFCQUSA-N
rxn:1:61916:10769,COc1cc(-c2cn([C@H]3CC[C@]4(C)C5CC[C@]6(C)C=CCC6C5CC[C@H]4C3)nn2)cc(OC)c1OC,DUVCLOFKSMPDRD-KFCBUKTNSA-N
rxn:1:64031:3771,O=C1CC(Cn2cc(C3(F)CCN(C(=O)OCc4ccccc4)CC3)nn2)CN1CCS(=O)(=O)O,VNLXPVCSMYRWIZ-UHFFFAOYSA-N
rxn:2:100311:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCC1CC2(CCOCC2)O1,XUFIXTBKYQPLOS-UHFFFAOYSA-N
rxn:2:104771:140601,CN(C)[C@@H]1CC[C@H](NC2CC3CCCN3C(C)(C)C2)C1,SBXMCNSOXDULHF-JWMHWRSXSA-N
rxn:2:115103:73183,COC1COCCC1NCc1cc(COC2CCCC(C)C2)c(C)o1,KRTGKOVVQBIRLR-UHFFFAOYSA-N
rxn:2:116276:78433,CN(C)[C@@]1(C)CCC[C@@H]1NC1CCC(C)(N2CCC2)CC1,SEDLYQLAEQELCS-IKJBURDNSA-N
rxn:2:118493:140330,CN1CC[C@H](N(C)CCNC2CC3(CC4CCC3C4)C2)C1,CPWZOQXVRVRFLJ-LESVLKBLSA-N
rxn:2:119375:122779,CCC(CN(C)C1CC1)N[C@@H]1CCC[C@@H](CN(C)C)C1,ZGMPRZUDONZFFV-YTPLPTRZSA-N
rxn:2:119680:126999,CCC1CCCN(C(C)(C)CNC2CCN(C)C2C)C1,BDECVTLEFJBDAE-UHFFFAOYSA-N
rxn:2:122779:119375,CCC(CN(C)C1CC1)N[C@@H]1CCC[C@@H](CN(C)C)C1,ZGMPRZUDONZFFV-YTPLPTRZSA-N
rxn:2:132798:85798,CCC1CCCCCN1CCC(C)N[C@H]1C[C@@H](N(C)C)C1,ODEKZPQSYBFZKK-KUPNBSADSA-N
rxn:2:134633:88818,CCC(CNC1CCCC1COCOC)C1(c2ccc(C)o2)COC1,SPXIBMXCIVHGDG-UHFFFAOYSA-N
rxn:2:140601:104771,CN(C)[C@@H]1CC[C@H](NC2CC3CCCN3C(C)(C)C2)C1,SBXMCNSOXDULHF-JWMHWRSXSA-N
rxn:2:67358:136843,CCC1(C)CCC(N[C@H](CN(C)C)C2CCCCC2)CC1,RQLQXZYALXYBOL-JLAWEPINSA-N
rxn:2:67358:73491,CCCC(CN(C)C1CC1)N[C@H](CN(C)C)C1CCCCC1,KFPJQKSGESUJKO-WHCXFUJUSA-N
rxn:2:67358:76668,CCN1CCC(N[C@H](CN(C)C)C2CCCCC2)C(C)C1,NEXYRMOXWGKBHC-VMWRSERWSA-N
rxn:2:67358:85798,CCC1CCCCCN1CCC(C)N[C@H](CN(C)C)C1CCCCC1,WJBJIPLWUJADGD-KITAHSCOSA-N
rxn:2:70453:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCC1COCC2(CCC2)O1,JDLBCLOCSRWDGM-UHFFFAOYSA-N
rxn:2:70486:85798,CCC1CCCCCN1CCC(C)N[C@H]1C[C@H](CN(C)C)C1,DYMMVIYKUQDFOF-LFYFRBEQSA-N
rxn:2:73183:115103,COC1COCCC1NCc1cc(COC2CCCC(C)C2)c(C)o1,KRTGKOVVQBIRLR-UHFFFAOYSA-N
rxn:2:74555:78433,CN(C)[C@H]1C[C@@](C)(NC2CCC(C)(N3CCC3)CC2)C1,ZISYMWJHUARJKJ-HPZPOOBXSA-N
rxn:2:75657:133263,CCC1(CC)CC(N[C@H]2CCCN(C)[C@H]2C)CCN1C,VJICPUBNFWKENN-AQOJYXMDSA-N
rxn:2:75657:94672,CCC(CN(CC)C1CCCCC1)N[C@H]1CCCN(C)[C@H]1C,PXLFHZFLTKEGTN-VBIIVCKISA-N
rxn:2:75928:94824,COc1nc(N(C)C2CCCC(C)C2)ccc1NCC1CC(C)(C)CO1,BQDGWFXTBGEKSQ-UHFFFAOYSA-N
rxn:2:77928:99530,COCOc1cc2c(cc1C(C)NCC(c1ccc3c(c1)OCCCO3)C1COC1)CCO2,JBSWTWQTBFXTDH-UHFFFAOYSA-N
rxn:2:78433:116276,CN(C)[C@@]1(C)CCC[C@@H]1NC1CCC(C)(N2CCC2)CC1,SEDLYQLAEQELCS-IKJBURDNSA-N
rxn:2:79084:127344,CC1CC2C(CC1N[C@]13CCC[C@H](CCC1)N3C)[C@H]1CC[C@@H]2C1,KHKFVDCZYWXFLM-NEHVBBTOSA-N
rxn:2:82080:82188,COCc1ccc(C2CC2CNC2CCN(CC3CCOCC3)CC2)o1,CCKGSAHMQWMUJQ-UHFFFAOYSA-N
rxn:2:82188:139586,COCc1ccc(C2CC2CNC2CCN(CCC3CCCCC3)C(C)C2)o1,QMONSSDMNGZDHN-UHFFFAOYSA-N
rxn:2:84033:86746,COC1COc2c(C)cccc2C1NCC1CCC(COC2CCOCC2)O1,BAKGRDTUNBFGKP-UHFFFAOYSA-N
rxn:2:84473:104771,COc1cc(C2CC2CCNC2CC3CCCN3C(C)(C)C2)cc2c1OCO2,DMYWEODNTRMMPP-UHFFFAOYSA-N
rxn:2:85798:132798,CCC1CCCCCN1CCC(C)N[C@H]1C[C@@H](N(C)C)C1,ODEKZPQSYBFZKK-KUPNBSADSA-N
rxn:2:85798:142134,CCC1CCCCCN1CCC(C)N[C@H]1C[C@@H](CN(C)C)C1,DYMMVIYKUQDFOF-FXSDRFNOSA-N
rxn:2:86746:146194,COc1ccc2c3c(cccc13)OCC2NCC1CCC(COC2CCOCC2)O1,VEBFLMFVCGGTNM-UHFFFAOYSA-N
rxn:2:88818:134633,CCC(CNC1CCCC1COCOC)C1(c2ccc(C)o2)COC1,SPXIBMXCIVHGDG-UHFFFAOYSA-N
rxn:2:99530:77928,COCOc1cc2c(cc1C(C)NCC(c1ccc3c(c1)OCCCO3)C1COC1)CCO2,JBSWTWQTBFXTDH-UHFFFAOYSA-N
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01AE095E31C10E22_2264CD58ECE00236_6041_UN,CC[N+](C)(C)CC1=C(C=CC=C1)NCC2=CC3=C(C=C2)OCCCO3,SVDMVWOCYQDBKW-UHFFFAOYSA-N
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rxn:2:108077:80088,COc1cc2c(cc1OC)C1(CC1)CC2CCNC(CC1=NCCO1)c1ccc2c(c1)OCO2,RTAABSLXMYSQOP-UHFFFAOYSA-N
rxn:2:108619:133263,CCC1(CC)CC(N[C@H]2CC[C@H](N(C)C)C2)CCN1C,UQEQBYINOPNRDG-AQOJYXMDSA-N
rxn:2:111744:66615,CC(C)CN1CCCCC1CN[C@H]1[C@@H]2C[C@H]1CN(C)C2,PJFMLPKYIXVXCT-DRQBJCJOSA-N
rxn:2:122211:69585,COC1(CCNC2CCCC2CCc2ccc3c(c2)OCO3)CCCC1,BNIHQQIKMMRFFC-UHFFFAOYSA-N
rxn:2:122211:85154,COC1(CCNC2CCCCC2CCc2ccc3c(c2)OCO3)CCCC1,WJIVJLPVINPFBW-UHFFFAOYSA-N
rxn:2:126485:80088,CN1CCC(ONC(CC2=NCCO2)c2ccc3c(c2)OCO3)C2CCC21,AWVIIDCRLFQXJD-UHFFFAOYSA-N
rxn:2:128544:122211,COC1(CCNC2CCCC2CCc2ccc3c(c2)OCCO3)CCCC1,DYJBUYBFIBHZOU-UHFFFAOYSA-N
rxn:2:130263:85154,COC1(CCNC2CCCCC2CCc2ccc3c(c2)OCO3)CCC1,SWZYFBQDGXDMHG-UHFFFAOYSA-N
rxn:2:137630:137444,COc1cc2c(cc1OC)C(NC(COC1CCCC1)c1ccc3c(c1)OCO3)CCO2,ZKHQGUURCUWFIY-UHFFFAOYSA-N
rxn:2:66615:111744,CC(C)CN1CCCCC1CN[C@H]1[C@@H]2C[C@H]1CN(C)C2,PJFMLPKYIXVXCT-DRQBJCJOSA-N
rxn:2:69585:122211,COC1(CCNC2CCCC2CCc2ccc3c(c2)OCO3)CCCC1,BNIHQQIKMMRFFC-UHFFFAOYSA-N
rxn:2:71548:119269,COc1ccc2c(c1)C(NCCN1CCC1c1ccc3c(c1)OCCCO3)C(OC)CO2,JRMCIBYNYWCHCG-UHFFFAOYSA-N
rxn:2:72435:79084,CC1CC2C(CC1NC[C@@H]1COCCN1C)[C@H]1CC[C@@H]2C1,FJYUBEQUZBHWKV-CZJPPHSKSA-N
rxn:2:72997:113598,COc1cc2c(cc1OC)C(NCCOC(C)c1cc3c(cc1C)OCCO3)CCCC2,FOYRGMBBOFBNQS-UHFFFAOYSA-N
rxn:2:79084:102597,CC1CC2C(CC1N[C@H]1CCCC[C@H]1N(C)C)[C@H]1CC[C@@H]2C1,QLOAOZYZAAFJKK-IOOBBBLASA-N
rxn:2:80088:108077,COc1cc2c(cc1OC)C1(CC1)CC2CCNC(CC1=NCCO1)c1ccc2c(c1)OCO2,RTAABSLXMYSQOP-UHFFFAOYSA-N
rxn:2:85154:122211,COC1(CCNC2CCCCC2CCc2ccc3c(c2)OCO3)CCCC1,WJIVJLPVINPFBW-UHFFFAOYSA-N
rxn:2:85154:130263,COC1(CCNC2CCCCC2CCc2ccc3c(c2)OCO3)CCC1,SWZYFBQDGXDMHG-UHFFFAOYSA-N
rxn:2:86244:128918,COc1cc2c(cc1OC)C(CNC(c1ccc3c(c1)CCCO3)C1COCCO1)CCO2,JMDSZMROWBHKQW-UHFFFAOYSA-N
rxn:2:86625:113071,COC(CCNC1CCCc2ccc(C3CCCCC3)cc21)c1ccc2c(c1)OCCCO2,JZABGUIPAFGBLY-UHFFFAOYSA-N
rxn:2:87199:119269,COc1ccc2c(c1)C(NCCC1(c3ccc4c(c3)OCCCO4)COC1)C(OC)CO2,QKKPCDBQCVEPDZ-UHFFFAOYSA-N
rxn:2:90913:79084,CC1CC2C(CC1N[C@@H]1CC[C@H]3CC[C@@H]1N3C)[C@H]1CC[C@@H]2C1,RZEFISCOSZJCTO-NUTVTBSGSA-N
024897AE69357399_BE4A57A41C255EA6_2267_UN,FC1=C(C=C(C=C1)C#CC3=CC=C(CC2(C)NCCC2)C=C3)F,KCZMUTWRKNEDOX-UHFFFAOYSA-N
02D3915089720CCC_49DBAC7EDF73542F_6041_DP,CC1=CC(=C(C=C1)[N](=O)=O)NC3=CC2=C(NCCC2)C=C3,PGHQYGXJRPAAMJ-UHFFFAOYSA-N
03F013EF36B5C233_9B869111C0CA504B_6041_UN,FC2=C1C=CC=C(C1=CC=C2)N[C@H]3[C@H](OC)COCC3,FGNNBEBUTHWPND-HZPDHXFCSA-N
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06688F7AF59468B5_2CBF90B368EC8195_6041_UN,C2(=C1OCCC1=CC=C2)NC3=CC(=C(C)C=C3[N](=O)=O)F,AIELAYDCKVKMFW-UHFFFAOYSA-N
06688F7AF59468B5_B783D0606B42919A_7022_UN,C2(=C1OCCC1=CC=C2)NC3=CC(=C(C)C=C3[N](=O)=O)F,AIELAYDCKVKMFW-UHFFFAOYSA-N
07C8F85ADA3B4AD1_6023DBA8A8CCB079_6038_DP,N1C3CCC1C(CNC(=O)CC2=C(C(=CC=C2)Cl)Cl)C3,MROQIDFTBOKCNO-UHFFFAOYSA-N
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08B9979DC44DE124_643BF2B7CC984E5E_7022_UN,C2(=C1OCCCC1=CC=C2)NC3=C(C=CC(=N3)[N](=O)=O)Cl,KCDYMCWEFLYLSQ-UHFFFAOYSA-N
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0C5A706293F5DA30_325E0A1221569DF5_6041_UN,C2(=C1OCCCC1=CC=C2)NC4=CC3=C(C=C(N(C)C)C=C3)C=C4,RDYCJDBTGPVKBY-UHFFFAOYSA-N
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E6E6766E698914D1_C0815749D397BE29_7022_UN,C1(=CC(=C(C=C1)C[N]2C=CC=N2)F)NCC3(C)CCOC3,OTTYMLXAXGOGNC-UHFFFAOYSA-N
E795D6ACD532FB50_ABB23ACDED80942F_7019_UN,COC3(CC=CC1=CC(=CC2=C1OCCC2)Cl)CCC3,IOIBKMJPXFWGFN-UHFFFAOYSA-N
E9EF2E47574DE2C9_C7FA509F627C70F7_6026_UN,COC1=CC(=C(C=C1)Cl)[S](=O)(=O)NC2=C(COC)C=C(C=C2)[N](=O)=O,JSUSTBFBOLNCCD-UHFFFAOYSA-N
EBF3508ADA6AB829_8D454C1505E7BDCA_7022_UN,C1(=CC2=C(C=C1)OCCC2)NC3=NC=CC(=C3[N](=O)=O)C,HZFUKRYUAOEQLR-UHFFFAOYSA-N
EE05B5F37D6F4C57_3EA57409788E8EE8_6041_UN,COC1=NC(=C(C=C1)[N](=O)=O)NC2=C(C=C(OCCOC)C=C2)C,JRNSXFLTIIFZNW-UHFFFAOYSA-N
EE05B5F37D6F4C57_BD1E7E79DADE09B3_6041_UN,COC1=NC(=C(C=C1)[N](=O)=O)NC2=C(C=C(OCCOC)C=C2)C,JRNSXFLTIIFZNW-UHFFFAOYSA-N
F15117B4F45F8D78_ECD3B960FAB866D0_6039_UN,O(CC1CCN1C2CCOCC2)CC3=NC4=C([N]3CC)C=CC(=C4)F,REMPUHGFIYQHDA-UHFFFAOYSA-N
F1E5588B83866334_9A8799A4CB1CA496_6035_UN,O(C2(CC1CO1)CCCC2)C3=C(C=CC=C3)SC(F)F,FZLUNTIPOROZBU-UHFFFAOYSA-N
F634CC0C8C5F9734_AB4F92BE5511BDDF_6026_UN,COC1=CC(=C(C=C1)Br)[S](=O)(=O)NC2=C(COC)C=C(C=C2)[N](=O)=O,SWRZYCJNZLLGIB-UHFFFAOYSA-N
F896630B414B9180_2948AE6374DBFA7F_6026_UN,COCCOC1=CC=C(C=C1)[S](=O)(=O)NC2=CC(=C(N(C)C)C=C2)F,LYAZURTTWVMGOJ-UHFFFAOYSA-N
F8B5AA23BFD1FD3D_CFF1D4DA06289EA2_6041_DP,CC1=NC4=C(C(=C1)NCC2(CCNC2)C3CC3)C=CC=C4F,QJHKMVICMRIBFC-UHFFFAOYSA-N
F988DDE2EA5D2318_02BCF9A4DB0EC786_6026_UN,COCCOC1=CC=C(C=C1)[S](=O)(=O)NC2=CC=CC(=C2N(C)C)Cl,ZIEUOIBRZBXTKR-UHFFFAOYSA-N
FEAEDF51FDBC5D94_3AF916285050CED7_6035_UN,NCC4(COC1=CC2=C(C=C1)OC3=C2CCCC3)COCCN4,YQGXGDZJHWYWDF-UHFFFAOYSA-N
FFFE7231C0545146_49CE5B39BE9F508A_6026_UN,COCOC1=C(C=C(C=C1)[S](=O)(=O)NC2=CC(=C(C=C2)N(C)C)OC)F,QKUOBEBNLJAYLR-UHFFFAOYSA-N
rxn:1:41155:1477,Nc1ccc(C=CCn2cc(CC(=O)N[C@H]3CC[C@H](C(=O)O)CC3)nn2)c(C(F)(F)F)c1,LKAIPQYZUWAMSG-KOMQPUFPSA-N
rxn:1:41583:9421,COc1cc(Br)ccc1C=CCn1cc(COC(=O)NC2CCCCCCCCCCC2)nn1,HHNCOADMICSABH-UHFFFAOYSA-N
rxn:1:44831:10009,CCN1CCCC(O)(Cn2cc(Cn3ccc(C(=O)NC4CCCCC4)cc3=O)nn2)C1,KKPBMIILZUCWOY-UHFFFAOYSA-N
rxn:1:46626:6348,CN1CCN(c2ccc(C=CCCn3cc(C4(OC(=O)Cl)CCOC4)nn3)cc2)CC1,CNBGLFZDUCCTNV-UHFFFAOYSA-N
rxn:1:53225:13870,C[C@]12C=CC(O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@@]2(O)c1cn(-c2cccc(S(=O)(=O)Cl)c2)nn1,KUNIFQZLRRQWMP-KFDMXDTDSA-N
rxn:1:54435:2274,CCOC(=O)C1(Cc2cn(CCC3C(c4ccccc4S(=O)(=O)F)C3(F)F)nn2)CCCCO1,RLWCFQBNECCTDG-UHFFFAOYSA-N
rxn:1:56058:11616,C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)c1cn(-c2ccc(Cl)c(S(=O)(=O)Cl)c2)nn1,UVYXCYNILLKVJH-GBNLLVTPSA-N
rxn:1:58268:18047,COc1ccc(S(=O)(=O)CCn2cc(-c3c4c(nn3C3CCCCC3)CN(CC(F)(F)F)C4)nn2)cc1,NJQGSCYVSLSJRV-UHFFFAOYSA-N
rxn:1:58601:18141,CN1CCc2nn(C3CCCSC3)c(-c3cn(CCN4CCCCC4C(N)=O)nn3)c2C1,IXLGSCGRFDEMMK-UHFFFAOYSA-N
rxn:1:59979:18141,CN1CCc2nn(C3CCCSC3)c(-c3cn([C@H](CCC(N)=O)C(=O)O)nn3)c2C1,ANWQYKYSKFWZJU-PVQCJRHBSA-N
rxn:1:62522:29571,CC1(C)C[C@@H](n2cc(C3CCCCC3OS(=O)(=O)c3cccc([N+](=O)[O-])c3)nn2)c2cc(F)ccc2O1,AOMIFRIJLHWKNG-HWDGFJGFSA-N
rxn:2:101989:87689,CN(C)CC#CC(C)(C)NC1CCN2CCCC[C@H]2C1,HZQJDLBBUCKUGY-LYKKTTPLSA-N
rxn:2:103033:128935,CC1CCC(Nc2cc(CN(C)C)nn2C)C(CN2CCCCCC2)C1,CUIDXVMBTTVRRP-UHFFFAOYSA-N
rxn:2:103033:131189,CC1CCN(CC2CCCCCC2Nc2cc(CN(C)C)nn2C)CC1,FZHLXCNNDXLEFX-UHFFFAOYSA-N
rxn:2:106445:113464,CCN1CCC(CNC2C[C@@H]3CCCC[C@H]23)(N(C)C)CC1,WVHUTTPHMYILGG-PYNWJHIZSA-N
rxn:2:106763:121772,COCC(NCC1(CN2CCCSCC2)CCOCC1)c1ccco1,USZCZECKSGWVNL-UHFFFAOYSA-N
rxn:2:107659:131839,CCc1ccc(N(C)C)c(NC2CCC(N3CCN(CC4CC4)CC3)CC2)c1,MSUPUHIGNLVJOF-UHFFFAOYSA-N
rxn:2:107892:138252,CCN(C)C1CCCCCC1N[C@@H]1CCC[C@H](CN(C)C)C1,IQAWSJFSSFUIJZ-FKAKGIQBSA-N
rxn:2:108619:128218,CCC(N[C@H]1CC[C@H](N(C)C)C1)C1CCCCN1CC(C)C,CEXJMDUOXQGBHO-YXWAVELNSA-N
rxn:2:108619:65833,CC(CCCN1CCCC1C1CCCC1)N[C@H]1CC[C@H](N(C)C)C1,ZWOZPINOSRUKHB-WWFYLNGCSA-N
rxn:2:108619:79121,CCN1CCC(CCC(C)N[C@H]2CC[C@H](N(C)C)C2)C1,YJGBIZRQYHLINN-GQGLESIBSA-N
rxn:2:108763:70424,CN(c1ccc2c(c1)OCO2)C1CCC(NC23CCC(F)(CC2)C3)CC1,PWIVNSHCERPGQB-UHFFFAOYSA-N
rxn:2:114753:127131,CN(C)[C@H]1CCCN(CCNC2CC(C)(C)C23CC3)C1,OWDDOPPHVAKCJZ-MLCCFXAWSA-N
rxn:2:115474:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCCC1COCC2(CCC2)O1,MNRLRHMRRVOGBI-UHFFFAOYSA-N
rxn:2:118073:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCCC1COCCO1,NGSGTMNGLOOEKL-UHFFFAOYSA-N
rxn:2:119961:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCC1COC2(CC2)CO1,TZTDFFJBYQPBIK-UHFFFAOYSA-N
rxn:2:120633:85798,CCC1CCCCCN1CCC(C)N[C@H]1CC[C@@H](CN(C)C)C1,AGDZNIIWXQIZEZ-KAXARAQCSA-N
rxn:2:121499:70424,CN(c1ccc2c(c1)OCO2)C1CCC(NC23CCCC(F)(CC2)C3)CC1,MMPWMYKUMTUZOV-UHFFFAOYSA-N
rxn:2:124093:147636,COc1cccc2c1OCCC(CN1CCOCC1)C2NCC1CN2CCCCC2CO1,PYQBJZZYHQRDPU-UHFFFAOYSA-N
rxn:2:127434:139945,COC1(CNC(CCN2CCOCC2)c2ccc3c(c2)CCCC3)COC1,MWKUGMDQHWRWPT-UHFFFAOYSA-N
rxn:2:128583:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCCCC1CCCCO1,TZAMTPWRNJERAJ-UHFFFAOYSA-N
rxn:2:130782:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCCC1COC2(CCC2)CO1,RDFCOVUSRRRARW-UHFFFAOYSA-N
rxn:2:136189:140271,CCC(N[C@@H]1CC[C@H](N(C)C)C1)C1CCCN(CC(C)C)C1,LHPJFGSAPGYXNQ-IAFLDTSXSA-N
rxn:2:136265:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2Nc1nc2c(s1)C(F)COC2,GJFJJNTWPNEYNC-UHFFFAOYSA-N
rxn:2:140731:70424,CN(c1ccc2c(c1)OCO2)C1CCC(NC23CCC(F)(CC2)CC3)CC1,HJOSRWBXRNSYBF-UHFFFAOYSA-N
rxn:2:162990:94584,CN(CC1CC1)CC1CCCCC1Nc1ccc2nc(OC3CCCCC3)ccc2c1,NLSBULSDASVCQW-UHFFFAOYSA-N
rxn:2:65833:108619,CC(CCCN1CCCC1C1CCCC1)N[C@H]1CC[C@H](N(C)C)C1,ZWOZPINOSRUKHB-WWFYLNGCSA-N
rxn:2:68748:84473,COc1cc(C2CC2CCNC2CCCCC2N2CCCCCC2)cc2c1OCO2,LLZTXYYYQANFST-UHFFFAOYSA-N
rxn:2:69718:141362,CN1CCCC2(CCCC2NCc2ccc(COC3CCOCC3)o2)C1,DALFKURGLHXQTG-UHFFFAOYSA-N
rxn:2:69718:67639,CN1CCC2(CCCCC2NCc2ccc(COC3CCOCC3)o2)C1,AYYKVUSFBZNIQY-UHFFFAOYSA-N
rxn:2:69718:76882,CN1CCCC2(CCCCC2NCc2ccc(COC3CCOCC3)o2)C1,YQILZWAZQOBZTG-UHFFFAOYSA-N
rxn:2:69718:79542,CN1CCCC2(CCC2NCc2ccc(COC3CCOCC3)o2)C1,RIVNMAYWXNBSOR-UHFFFAOYSA-N
rxn:2:69865:103033,CC1CCC(Nc2cc(CN(C)C)nn2C)C(CN2CCCCCCC2)C1,GEQNUBJHCJSNED-UHFFFAOYSA-N
rxn:2:70424:108763,CN(c1ccc2c(c1)OCO2)C1CCC(NC23CCC(F)(CC2)C3)CC1,PWIVNSHCERPGQB-UHFFFAOYSA-N
rxn:2:70424:114528,CN(c1ccc2c(c1)OCO2)C1CCC(NCC23CCC(F)(CC2)C3)CC1,XCTNLGBCNNJEHM-UHFFFAOYSA-N
rxn:2:70424:121499,CN(c1ccc2c(c1)OCO2)C1CCC(NC23CCCC(F)(CC2)C3)CC1,MMPWMYKUMTUZOV-UHFFFAOYSA-N
rxn:2:70424:140731,CN(c1ccc2c(c1)OCO2)C1CCC(NC23CCC(F)(CC2)CC3)CC1,HJOSRWBXRNSYBF-UHFFFAOYSA-N
rxn:2:70828:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCC1CC2COCC2O1,KGZWGUPFSHHIMC-UHFFFAOYSA-N
rxn:2:73364:130174,CC1CCC(CCC(C)N[C@H]2CCCN(CCN(C)C)C2)CC1,CUTUQWNAHKTSBN-WSXZXBBNSA-N
rxn:2:77413:147636,COc1cccc2c1OCCC(CN1CCOCC1)C2Nc1nn(C)c2c1COCC2,IPKYDVZBXHCXFY-UHFFFAOYSA-N
rxn:2:77748:84473,COc1cc(C2CC2CCNC2CCN3CCOC[C@@H]3C2)cc2c1OCO2,DVEHXXQMFDNIEN-QVNWPQDDSA-N
rxn:2:78620:135162,COC1(CNC(COC2CCCCC2)c2cccs2)COCCOC1,ZEANLVYCJUSNCF-UHFFFAOYSA-N
rxn:2:78620:139945,COC1(CNC(CCN2CCOCC2)c2ccc3c(c2)CCCC3)COCCOC1,PUDABLKCPOICCJ-UHFFFAOYSA-N
rxn:2:79121:108619,CCN1CCC(CCC(C)N[C@H]2CC[C@H](N(C)C)C2)C1,YJGBIZRQYHLINN-GQGLESIBSA-N
rxn:2:80967:113716,COc1ccc2c(c1)OCCCC2NCC1CCC(CN2CCOC3CCCC32)O1,IYLWCKSXOIHQFO-UHFFFAOYSA-N
rxn:2:80967:127878,COc1ccc2c(c1)OCCC2NCC1CCC(CN2CCOC3CCCC32)O1,LVJXAGJWCPDWIC-UHFFFAOYSA-N
rxn:2:81281:104771,CN(C)C1CC(C)(NC2CC3CCCN3C(C)(C)C2)C1,VMJMUSNAGYFFED-UHFFFAOYSA-N
rxn:2:82711:116028,CN(CC1CC1)CC1CCCCCC1NCc1ccnc(OCC2CC2)c1,RUHJOVIKDDPXLJ-UHFFFAOYSA-N
rxn:2:84473:94265,COc1cc(C2CC2CCNC2CCCCCC2CN2CCCCCC2)cc2c1OCO2,JRCROKXRYXWJET-UHFFFAOYSA-N
rxn:2:84473:95574,COc1cc(C2CC2CCNC2CCCC2N2CCCCC2)cc2c1OCO2,HHDSVENUJWVXEF-UHFFFAOYSA-N
rxn:2:85373:147636,COc1cccc2c1OCCC(CN1CCOCC1)C2NCC1CN2CCCC2CO1,ZZUWJZLUMFCCTK-UHFFFAOYSA-N
rxn:2:85798:107892,CCC1CCCCCN1CCC(C)N[C@@H]1CCC[C@H](CN(C)C)C1,PSVJHULJZTZDEC-RKDVLTNBSA-N
rxn:2:85798:120633,CCC1CCCCCN1CCC(C)N[C@H]1CC[C@@H](CN(C)C)C1,AGDZNIIWXQIZEZ-KAXARAQCSA-N
rxn:2:85798:136189,CCC1CCCCCN1CCC(C)N[C@@H]1CC[C@H](N(C)C)C1,CINBOGWNJQBTFU-CHPDAQJUSA-N
rxn:2:86746:101737,COc1ccc2c(c1)OCCCCC2NCC1CCC(COC2CCOCC2)O1,DEDZSDPBTJKJMM-UHFFFAOYSA-N
rxn:2:87689:101989,CN(C)CC#CC(C)(C)NC1CCN2CCCC[C@H]2C1,HZQJDLBBUCKUGY-LYKKTTPLSA-N
rxn:2:89847:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCCC1COCC(C)O1,OCZYCGDLIVGTHP-UHFFFAOYSA-N
rxn:2:91323:155490,COc1ccc2ccccc2c1C(CN1CCCCC1)NCC1COCCOCCOCCOCCO1,WYAXZBDHFYPTAU-UHFFFAOYSA-N
rxn:2:91323:161593,COc1cc2c(c3ccccc13)CCC2NCC1COCCOCCOCCOCCO1,LIDSKLCZYFLOLJ-UHFFFAOYSA-N
rxn:2:91323:167274,COc1ccc2cccc3c2c1CCC3NCC1COCCOCCOCCOCCO1,OWEGPKNTWRETHS-UHFFFAOYSA-N
rxn:2:91872:166114,COc1c2c(cc3ccccc13)C(NCCC1CCC3(CCOCC3)CO1)CCO2,DHUWOVSCHUDSAJ-UHFFFAOYSA-N
rxn:2:93145:107759,COc1ccc2c(c1)C(NCC1(CN3CCOCC3)COC1)CCCO2,FNPWBUOKBOWDNT-UHFFFAOYSA-N
rxn:2:93145:133736,COc1ccc(C)c2c1CCOCC2NCC1(CN2CCOCC2)COC1,ANLSVKXKUDSGME-UHFFFAOYSA-N
rxn:2:93145:94276,COc1ccc2c(c1)SCCCC2NCC1(CN2CCOCC2)COC1,PCCFEVNIIDIZBV-UHFFFAOYSA-N
rxn:2:94584:162990,CN(CC1CC1)CC1CCCCC1Nc1ccc2nc(OC3CCCCC3)ccc2c1,NLSBULSDASVCQW-UHFFFAOYSA-N
008BDD3A6D933958_86AA1B2828BE97E8_7022_UN,CC1=C(C=C(C=C1)NCC2=CC(=CC(=C2)OC)Br)[N](=O)=O,XTILFYZMAHJQQF-UHFFFAOYSA-N
00FE680E41E5BF23_87879316BFB82597_6041_UN,FC2=C(C=C1C=C[NH]C1=C2)NC3CCCCC3N(C)C,SMMPRXWKSFLGMZ-UHFFFAOYSA-N
00FE680E41E5BF23_B138499419982FEB_6041_UN,FC2=C(C=C1C=C[NH]C1=C2)NC3CCCCC3N(C)C,SMMPRXWKSFLGMZ-UHFFFAOYSA-N
012C067D38590D95_19C163CF958314B4_6041_UN,COCC1=C(C=CC(=C1)[N](=O)=O)NCC2=CC=CC(=C2)C3(C)OCCO3,SGTBJKUDOGSOEV-UHFFFAOYSA-N
016E05604E57CCC9_6C9B2B1F346878CC_6034_UN,COC1=CC2=C(C=C1)N(C3=C2CCNC3C5=C4C=CC=CC4=CC=C5)C[C@H]6CCO6,FJLDFOJAMJSEFR-OEPVSBQMSA-N
021A107C73C9732D_24246BF55F10BB73_6038_UN,N(CC1=CC=C(S1)[S](=O)(=O)N)C(C2=CC(=C(COC)C=C2)OC)=O,VWQNKSSLFFIJOW-UHFFFAOYSA-N
03110317473B506B_2BA0B6A0E362260B_7022_UN,C2(=C1C=CC=CC1=CC=C2Cl)SCC3(C)CCCCC3,ZQRCCXKLPZWYPN-UHFFFAOYSA-N
037D5189A9EAFADB_6174D2B8A596B01D_6026_UN,[S](=O)(=O)(C2=C1C=C[NH]C1=CC=C2)N[C@@H]3CCOC4=C3C=C(OC)C=C4,PDPUOEUUXUWPCM-MRXNPFEDSA-N
06846B8513D890EF_AC25C1D1AA24314D_6026_UN,CCC1=C(C=C(C=C1)[S](=O)(=O)NC2=C(C=C(OC)C=C2)I)CC,NFCIRJNVYPAJII-UHFFFAOYSA-N
07A13D926F04DD56_02DE77E12B55BDF1_7022_UN,C1(=CC(=C(C=C1)Cl)[N](=O)=O)NC2=NC(=CC=C2)CN3CCOCC3,HKGKDVQKPZXZRO-UHFFFAOYSA-N
0857DC9EA6035B8E_23448D5E60AF5873_6041_UN,FC2=C1C=C(N=CC1=CC=C2)NC3=CC=CC4=C3N(C)CCO4,OHXRDLQLIKLHOL-UHFFFAOYSA-N
0B3C22792DB786A8_C18760D0AB2A8DB1_6041_UN,C[S](=O)(=O)OCC1=CC(=C(C=C1)NC2=C(COC)C=C(C=C2)[N](=O)=O)F,BULAJDSNCNOJTP-UHFFFAOYSA-N
0B6D34CA577E74EE_8DA0E347EFF3957D_6026_UN,FC1=C(C=C(C=C1)[S](=O)(=O)NC2=C(C=CC(=C2)OC)C3CC3)Cl,CECXSVPFLKKCKT-UHFFFAOYSA-N
0BB829F2BA4FA2BC_C4394065DE107B27_6041_DP,CC(=O)[C@@H]1C[C@H]1C2=C(C=C(C=C2)NCC3CCNC34CCC4)F,BSSDHYHJNKTOLJ-LMARGRMVSA-N
0BBC5DEFB28DA0CB_B5273234F010E1C5_7019_UN,C(C2=CC1=C(C=CC=C1)C(=O)N2)=CC3(OC)CCOCC3,XCJINMSBAZKQCV-UHFFFAOYSA-N
0C60433AA0BD3DB9_630463A506FC2359_6031_DP,O(C(=O)C13CC(C1)(C2=CC=CC=C2)C3(F)F)CC4=CNCCO4,PZKVJRLZTYBZSH-UHFFFAOYSA-N
0D6FF6336D8D880E_4DBE7D543476B06E_6041_UN,C1(=CC2=C(C=C1)SC=N2)NC3=CC4=C(C=C3)CN(C)CCN4C,KKGMDOFYJXOUFQ-UHFFFAOYSA-N
0F3D3AF32A0CE80B_4B2AB8428C8B9BB7_6041_UN,CC1=C(C=C(C(=C1)[N](=O)=O)NCC2=CC(=C3C(=C2)C=CC=C3)OC)F,DFNBEYYNWUIQLR-UHFFFAOYSA-N
10C8EE20C8AF5AB8_49FD745D49CBF7D3_6041_UN,COC1=CC(=C(C=C1)[N](=O)=O)NCC2=CC(=C(C=C2)F)F,LCEBWUMQNHMMKO-UHFFFAOYSA-N
10C8EE20C8AF5AB8_887BACC67DECADD1_6041_UN,COC1=CC(=C(C=C1)[N](=O)=O)NCC2=CC(=C(C=C2)F)F,LCEBWUMQNHMMKO-UHFFFAOYSA-N
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rxn:2:106005:129417,CCC(NC1C2CCCC(F)(F)C21)c1cc(OC)c2c(c1OC)OCO2,IVSLZJVJXJWDQV-UHFFFAOYSA-N
rxn:2:107060:101737,COc1ccc2c(c1)OCCCCC2NCCC1CCC(c2ccc3c(c2)OCO3)CC1,DXUSEFBFJANWRS-UHFFFAOYSA-N
rxn:2:110217:135316,COc1cc2c(cc1CNC(CN1CCC(C)CC1)c1ccc3c(c1)CCCC3)OCO2,PBJSMKRIFYBYJV-UHFFFAOYSA-N
rxn:2:113200:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCc1ccc2c(c1)COCC2,UTZUFRNSHFISQX-UHFFFAOYSA-N
rxn:2:115756:137001,CCN1CCC(C)N(C)C(CNC2CCCCc3c(C)ccc(C)c32)C1,XXYFDTDWSRJXOR-UHFFFAOYSA-N
rxn:2:119024:137630,COc1ccc2c(c1OC)C(NC(COC1CCCC1)c1ccc3c(c1)OCO3)CCO2,QNCVZUCLYXYSDI-UHFFFAOYSA-N
rxn:2:125466:122103,COC1(CCNC(c2ccc3c(c2)CCCC3)C2CCCOC2)COC1,OXORNKHLBOIESG-UHFFFAOYSA-N
rxn:2:127198:83242,CCC(C#CN1CCCCC1)N[C@@H]1CC[C@@H](N(C)C)[C@@H](C)C1,ADUXLMLYPNGPNY-GCWMRRSQSA-N
rxn:2:135300:92796,COC1CC2(CC(NCCC3CC3c3ccc4c(c3)OCCCO4)CCO2)C1,GTFOSEPBUNOUDE-UHFFFAOYSA-N
rxn:2:136881:78092,COc1ccc2c(c1)OCC(OC)C2Nc1cccc2c1CCCN2CC1CCOCO1,WYJDORZNOQWJPM-UHFFFAOYSA-N
rxn:2:137630:119024,COc1ccc2c(c1OC)C(NC(COC1CCCC1)c1ccc3c(c1)OCO3)CCO2,QNCVZUCLYXYSDI-UHFFFAOYSA-N
rxn:2:137630:78092,COc1ccc2c(c1)OCC(OC)C2NC(COC1CCCC1)c1ccc2c(c1)OCO2,WZTFEEXUQGQUSU-UHFFFAOYSA-N
rxn:2:66191:92796,COC1CC2(CC(NCCC#Cc3ccc4c(c3)OCCCO4)CCO2)C1,FAFLVAMXNPNJSV-UHFFFAOYSA-N
rxn:2:67983:141122,COC1CCCN(CCCNC2CC(c3ccc4c(c3)OCCO4)C2)C1,AZHYMYOQMALILS-UHFFFAOYSA-N
rxn:2:69577:148300,COC1CCCCC1CCNC(c1ccc2c(c1)COCO2)c1ccc2c(c1)COCO2,ASRNYFQEHUJNBY-UHFFFAOYSA-N
rxn:2:73183:137630,COC1COCCC1NC(COC1CCCC1)c1ccc2c(c1)OCO2,RDLHSDRUQWPDQK-UHFFFAOYSA-N
rxn:2:77220:86244,COc1cc2c(cc1OC)C(CNC(CN1CCCCC1)c1ccc3c(c1)OCO3)CCO2,FDVZBBLUPKQBDJ-UHFFFAOYSA-N
rxn:2:78092:136881,COc1ccc2c(c1)OCC(OC)C2Nc1cccc2c1CCCN2CC1CCOCO1,WYJDORZNOQWJPM-UHFFFAOYSA-N
rxn:2:78092:137630,COc1ccc2c(c1)OCC(OC)C2NC(COC1CCCC1)c1ccc2c(c1)OCO2,WZTFEEXUQGQUSU-UHFFFAOYSA-N
rxn:2:78092:81872,COc1ccc2c(c1)OCC(OC)C2NC1(c2ccc3c(c2)OCCCO3)CCOCC1,NRLVRTROYFDVNX-UHFFFAOYSA-N
rxn:2:78092:86746,COc1ccc2c(c1)OCC(OC)C2NCC1CCC(COC2CCOCC2)O1,FOGJRLMEYJWCAD-UHFFFAOYSA-N
rxn:2:78879:98787,COC1COCCC1CNC(CCN1CCCC1)c1ccc2c(c1)OCCO2,KEKFOUXQFQFKRV-UHFFFAOYSA-N
rxn:2:79590:84473,COc1cc(C2CC2CCNC2CCCCCN3CCCCC23)cc2c1OCO2,BOQGHCXVDQORNT-UHFFFAOYSA-N
rxn:2:82188:118923,COCc1ccc(C2CC2CNC2CCC(OC3CCCC3)CC2)o1,DHPXBFBNLYUHOD-UHFFFAOYSA-N
rxn:2:82188:119877,COCc1ccc(C2CC2CNC2CCC(CN3CCOCC3)CC2)o1,UNKNWNKWBVLPAM-UHFFFAOYSA-N
rxn:2:83242:127198,CCC(C#CN1CCCCC1)N[C@@H]1CC[C@@H](N(C)C)[C@@H](C)C1,ADUXLMLYPNGPNY-GCWMRRSQSA-N
rxn:2:84473:109037,COc1cc(C2CC2CCNCC2CCCN2C2CCCC2)cc2c1OCO2,IBPNWWXNPZBVCB-UHFFFAOYSA-N
rxn:2:84473:126397,COc1cc(C2CC2CCNCC2CCCN2C2CCC2)cc2c1OCO2,UZSSWOMCHXQZIQ-UHFFFAOYSA-N
rxn:2:85923:119269,COc1ccc2c(c1)C(NCC1CCC(Oc3ccc4c(c3)OCO4)CC1)C(OC)CO2,PNHHQKOHMLJKNO-UHFFFAOYSA-N
rxn:2:86244:93658,COc1cc2c(cc1OC)C(CNC(CN1CCCC1)c1ccc3c(c1)OCO3)CCO2,VOFHCPARBZQQTQ-UHFFFAOYSA-N
rxn:2:86625:108002,COC(CCNCC1CCCCN1C1CCC1)c1ccc2c(c1)OCCCO2,HMSCVWFZQSLMMB-UHFFFAOYSA-N
rxn:2:91323:166114,COc1c2c(cc3ccccc13)C(NCC1COCCOCCOCCOCCO1)CCO2,QALLSDRUNWJVOA-UHFFFAOYSA-N
rxn:2:92796:101482,COC1CC2(CC(NCc3cccc(CC4CCOCC4)c3)CCO2)C1,ILIFRTAJFYBYQN-UHFFFAOYSA-N
rxn:2:92796:135300,COC1CC2(CC(NCCC3CC3c3ccc4c(c3)OCCCO4)CCO2)C1,GTFOSEPBUNOUDE-UHFFFAOYSA-N
003FF260D806FAEF_6FE089F104F46A2B_6038_DP,N(C1=CC(=C(C=C1)F)[S](=O)(=O)N2CCOCC2)C(C4=CC3=C(C=C[NH]3)C=C4)=O,PSWJBUJXABNHRI-UHFFFAOYSA-N
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E78DC232C2DCB169_82F7AB796E83D318_6039_UN,CN5C[C@@H]4CC[C@H](OCC3CC1(CC2(C1)OCCO2)CO3)[C@@H]4C5,JLISOEPYRJIANW-NJWZKDKTSA-N
E904C3038A69289B_E60352A827B1CCB3_6041_UN,C1(=C(N=CC=C1)OC2CCC2)N[CH]4C[C]3(C[CH](N(C)C)C3)C4,QYCSBIWJNXMCTL-UHFFFAOYSA-N
E9DE9E75CEB4206A_BE3DD51AE4F57E30_6041_UN,C1(=CC2=C(C=C1)[NH]C3=C2CSCC3)NC4=CC(=C(C=C4)[N](=O)=O)F,QNHZZGIFARXGAA-UHFFFAOYSA-N
EABC2D4FAB939D3C_ABA6482EEA0D5DBF_6039_UN,O(CC2CCC1(CCOCC1)O2)CCC3CCOCC3,CFIZXKWFCSADMG-UHFFFAOYSA-N
EB1486D7C31DDD08_3882B0FD69FC431C_6026_UN,[S](=O)(=O)(C1=CC2=C(C=C1)[NH]C=C2)NC4CC3=C(C=C(OC)C=C3)OC4,KXKQKUPACBEGMW-UHFFFAOYSA-N
EBAC3BFED01547C2_0E5112B0909D9429_6038_DP,S(C1=CC2=C(C=C1)OCC2)C(C3=CC4=C(C=C3)CNCCO4)=O,WUQDBZSHIWYMFL-UHFFFAOYSA-N
EBD853CFA8AEE77D_712045AA0020D5D2_6035_DP,N2C[C@@H](OC1=C(C(C)(C)C)C=C(C=C1)I)[C@H](CC#N)C2,ORLUWAOMSZBRBN-IAQYHMDHSA-N
EBFF4799163A118E_D6516FC3BFFDA9EF_6041_UN,C3(=C1C=CC=C2CCC(=C12)C=C3)NC4=CC(=C(C=C4[N](=O)=O)C)C,MYWKAJHHKDMFDX-UHFFFAOYSA-N
EC07663A8B9C690A_B4C54D0CD3143D99_6041_UN,C1(=CC2=C(C=C1)COCC2)NC4=C3C=NC=CC3=C(C=C4)[N](=O)=O,UOBUJQVWAFFIBN-UHFFFAOYSA-N
ED2D1B544CEC6550_7F62D8275915C49C_6035_UN,CN2[C@H]1CNC[C@H]1C[C@@H]2COC3=C(C(C)(C)C)C=C(C=C3Br)I,ZAGJFNQQJGORFY-KFNAQCHYSA-N
F02C03B3592C5524_6AE57BE27E9A2560_6026_UN,[S](=O)(=O)(C1=CC2=C(C=C1)[NH]C=C2)NCC4=CC3=C(C=C(OC)C=C3)C=C4,FYCSQAMSUOGUNL-UHFFFAOYSA-N
F2F4804980982829_E52D4E6F001577C1_7022_UN,C1(=CC(=CC(=C1)F)F)O[C@@H]6CC5=CC[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC=C3C4=CN=CC=C4)[C@]5(CC6)C,LEVVYJZIXWREBT-SKNCEXACSA-N
F3335ED6E635D444_A5C24349DDA8A786_6038_DP,N1C4(C(CC1)NC(=O)C3=CC2=C(C=CC(=C2)F)[NH]3)CC4,UQMLMXRXWGLONK-UHFFFAOYSA-N
F3EF2B6E0E3A6BA6_F94D389579678520_6039_DP,C[C@@H](OCCC1(CCNCC1)C#N)C2=C(C=CC=C2F)F,JZSKCJYBAVCCHQ-GFCCVEGCSA-N
F4A5D8E030BB6DE3_9850D856C1462943_6038_UN,N(C2=C1C3CCC(C1=CC=C2)O3)C(=O)CC4=C[NH]C5=C4C=CC=N5,ZGAWLYGQDOPZPG-UHFFFAOYSA-N
F5634F8BD6B8C25B_49CE479AFDEA21B9_6026_UN,[S](=O)(=O)(C2=C1C=CC=C(C1=CC=C2)N=[N]#N)N3CCCC3C4=C(C=CC(=C4)OC)C,OBWAFZVBTZAUBL-UHFFFAOYSA-N
F6580C48015F2798_4467AF801CD12A75_6035_UN,CC[C@@H]3CCN[C@H](COC1=CC(=C(C)C=C1C2CNCC2)Cl)C3,BMOUEFUZHVLEKB-TUOGLVOQSA-N
F871C71A3CD51EA2_BDB77276B213E818_6041_UN,C1(=CC2=C(C=C1)[NH]C3=C2CSCC3)NC5=C(C=C4CCOC4=C5)[N](=O)=O,RZQHAEADLUENQO-UHFFFAOYSA-N
FB3CF4557D14508F_660E2ADAF719ACB1_6029_UN,N(C1=CC2=C(C=C1)SCCC2)[S](C4=CC3=C([NH]C=C3[N](=O)=O)C=C4)(=O)=O,YEZIVOJEHDBBPL-UHFFFAOYSA-N
FDA11CE16616E432_A8FA6B447F8B5A92_6034_UN,COC1=CC2=C(C=C1)N(C=C2C3=CCNCC3)CC4(CN)COCC5COCCN45,NPVNASCTQQOLJG-UHFFFAOYSA-N
FDAF23CD222703DA_4F9D815BCFB67864_6038_DP,N2CC[N]1N=CC(=C1C2)SC(=O)C3=CC4=C(C=C3)COC4,OEXAOKMMWBMOOD-UHFFFAOYSA-N
FEBC221AAC764496_1EDB0949D28AEB8F_6029_UN,N(C1=C2C(=CC=C1)COCC2)[S](C4=CC3=C(N=C(O)C=C3)C=C4)(=O)=O,VWIPKBAVQYPLFF-UHFFFAOYSA-N
FF82B0D31E5F6262_E669BB38102531FD_6038_UN,N(C1=CC(=CC=C1)[S](=O)(=O)NC2=C[NH]N=C2)C(=O)C34CCC(CC3)(N=[N]#N)C4,YDFRKQHIPCQAEG-UHFFFAOYSA-N
FF913060E8697C22_B1CD43B3025581F9_6041_DP,[NH]1C=CC2=C1C=CC(=C2)NC4=CC3=C(N(C(N)=O)CC3)C=C4,JVVNMMIRBCNXRN-UHFFFAOYSA-N
rxn:1:55616:23315,COc1ccc(Br)c(C2CC2Cn2cc(C3(O)CCC4C5CCc6cc(OS(=O)(=O)O)ccc6C5CCC43C)nn2)c1,VURUCROPTLWHSW-UHFFFAOYSA-N
rxn:2:100026:132904,COC1(Cc2cc(NC3CCN(CCCN(C)C)C4CCCCC34)n(C)n2)CCC1,ASBNKOGWUCUTFG-UHFFFAOYSA-N
rxn:2:100169:132988,Cc1nc(N(C)CC2CCCC2)ccc1NC1CCCC(N(C)C)CC1,NTLUHJRSQNNIQJ-UHFFFAOYSA-N
rxn:2:100408:133359,CC[C@H]1CCCC(NCCN(C)C2CCCCC2N(C)C)C1,TVOUJWXSXDGGRT-ZBZISHEGSA-N
rxn:2:100433:141384,CN(C)C1CCCC(Nc2oc3c(c2C2CCCCC2)C(N(C)C)CC3)C1,NQIFAICDKRJSQR-UHFFFAOYSA-N
rxn:2:100433:71115,CN(C)C1CCC(Nc2oc3c(c2C2CCCCC2)C(N(C)C)CC3)CC1,QTLNEVDSTAUXIJ-UHFFFAOYSA-N
rxn:2:100433:87728,CN(C)CC1CC(Nc2oc3c(c2C2CCCCC2)C(N(C)C)CC3)C1,HQXNEKSLNNSVPM-UHFFFAOYSA-N
rxn:2:100639:133509,COc1ccc2c(c1)CCC(C)(C)C2NOC1CCN(CCN2CCOCC2)C1,TZWGQXKKQTXJDN-UHFFFAOYSA-N
rxn:2:101358:91160,CN(C)CCN(C)C1CCC(NC2(C)CCC3(CC3)CC2)CC1,DJWVHSCGKKNJLW-UHFFFAOYSA-N
rxn:2:102207:126999,CC1CCCN(CCN2CCOCC2)C1CNC1CCN(C)C1C,REMFPACAQVPSPE-UHFFFAOYSA-N
rxn:2:103675:105812,Cc1nc(N(C)C)ccc1CNC1CCC(CC2CCCN(C)C2)CC1,FIMPTFOIGWFECM-UHFFFAOYSA-N
rxn:2:103675:140687,CN1CCCC(CC2CCC(NCc3ccnc(OCC4CCOCC4)c3)CC2)C1,CZWJGMBZNTXQBY-UHFFFAOYSA-N
rxn:2:103757:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCC1OCC2(CC2)c2sccc21,LXGVCPHHTPFROV-UHFFFAOYSA-N
rxn:2:104496:132988,Cc1ccc(OC2CCCCC2N(C)C)c(NC2CCCC(N(C)C)CC2)c1,PVDOAIVKCLTYNR-UHFFFAOYSA-N
rxn:2:104496:67572,Cc1ccc(OC2CCCCC2N(C)C)c(NC2CCC(N3CCN(C)CC3)CC2)c1,OZNPOWVDZHRZRI-UHFFFAOYSA-N
rxn:2:105024:102323,CC[C@@H](CN(C)C)NC1CCCCC1CN(CC)C1CCCCC1,UXMQWYCXTUILLJ-SCCNAQOGSA-N
rxn:2:105130:138252,CCN(C)C1CCCCCC1N[C@H]1CCC[C@@H](CN(C)C)C1,IQAWSJFSSFUIJZ-SMVLHYPJSA-N
rxn:2:105130:73491,CCCC(CN(C)C1CC1)N[C@H]1CCC[C@@H](CN(C)C)C1,PWRKGCRLDVXXMV-GARXDOFDSA-N
rxn:2:105216:119423,Cc1cc2c(n1CCN(C)C)CCCC2NCC1CC2CCCN2C1,IIGPOOGIDVZERN-UHFFFAOYSA-N
rxn:2:105481:129772,CC1CC(CN(C)CCNC2CCN(C)C23CCC3)C1,OLIDKAXUKCIVRC-UHFFFAOYSA-N
rxn:2:105481:85671,CC1CC(CN(C)CCNC2CCN(C)C23CCCC3)C1,CODIOKURURROTE-UHFFFAOYSA-N
rxn:2:106356:154893,CN1CCc2nn(CC3CCCCC3)c(NC3CCCc4c3[nH]c3cc5c(cc43)OCO5)c2C1,FJCLCQXDBQQSMG-UHFFFAOYSA-N
rxn:2:107045:102677,CCC1(CNC2c3cccc(OC)c3CCC2F)CCC2(CC1)SCCCS2,BPULETLJPJDFSQ-UHFFFAOYSA-N
rxn:2:107164:137630,COc1ccc2c(c1)OC1(CCCCC1)CC2NC(COC1CCCC1)c1ccc2c(c1)OCO2,HMVQVSKDUBZZRD-UHFFFAOYSA-N
rxn:2:107717:76031,COc1ccc(C(C)NCCCN2CCCOCC2)cc1COC1CCC1,MQVMDNRLBYKHDH-UHFFFAOYSA-N
rxn:2:108291:133736,COc1ccc(C)c2c1CCOCC2NCCN(C)C1CCN(C2CCCC2)C1,HXTFXFZEVXFMIT-UHFFFAOYSA-N
rxn:2:108619:117269,CCCCCN1CCC(N[C@H]2CC[C@H](N(C)C)C2)C(C)C1,MHKLMAHXQOXBFK-SAGYGOJTSA-N
rxn:2:108619:138252,CCN(C)C1CCCCCC1N[C@H]1CC[C@H](N(C)C)C1,LIEBFFOMTBIPOQ-JUVOFCAFSA-N
rxn:2:108624:122159,CC1CCc2nn(CCN(C)C)c(NC3CCOC4CCCCC34)c21,PMSYTHQTDWHGMM-UHFFFAOYSA-N
rxn:2:108624:97205,CC1CCc2nn(CCN(C)C)c(NC3CCC4CCCN4CC3)c21,YJYWJYATZWIMJT-UHFFFAOYSA-N
rxn:2:109037:140418,Cc1nn(CCN(C)C)c(NCC2CCCN2C2CCCC2)c1C1CC1,OQAQRMQOMGTBHG-UHFFFAOYSA-N
rxn:2:109191:108624,CC1CCc2nn(CCN(C)C)c(NC3CCCN4CCCC4C3)c21,UKHYTJZIYOHNLU-UHFFFAOYSA-N
rxn:2:109975:91160,CN(C)CCN(C)C1CCC(NC2(C)CCC3(CCC3)CC2)CC1,MVJKYVYOHWVCEY-UHFFFAOYSA-N
rxn:2:112478:133359,CC[C@H]1CCC(NCCN(C)C2CCCCC2N(C)C)C1,VCSNDOFASBWOKT-QSBIPNOOSA-N
rxn:2:113704:81613,CN(C)CC#CCNC1CCC(C)(N2CCCC2)CC1,ANLRLARIYBDXJC-UHFFFAOYSA-N
rxn:2:117003:141384,CCN(C)C1(CNC2CCCC(N(C)C)C2)CCCC1,DAFYVFDISBJMCX-UHFFFAOYSA-N
rxn:2:118989:80088,COc1cccc2c1CCC(CCCNC(CC1=NCCO1)c1ccc3c(c1)OCO3)C2,KKJYIDLCVVGUHC-UHFFFAOYSA-N
rxn:2:119097:132673,COC1CCN(CC(NCCN2CCC3COCC3C2)c2ccn(C)c2)CC1,LTQORKHIHHAOBF-UHFFFAOYSA-N
rxn:2:119388:121772,COc1ccc2c(c1)CC(F)C2NCC1(CN2CCCSCC2)CCOCC1,BLVBCGCGIFUZKK-UHFFFAOYSA-N
rxn:2:120633:138252,CCN(C)C1CCCCCC1N[C@H]1CC[C@@H](CN(C)C)C1,SKMQTVYIWWFMOC-VEZWFGLTSA-N
rxn:2:120668:132673,COC1CCN(CC(NCCCN2CC3COCC3C2)c2ccn(C)c2)CC1,RSALUFKUGBIMBU-UHFFFAOYSA-N
rxn:2:121255:147636,COc1cccc2c1OCCC(CN1CCOCC1)C2NCc1c2c(nn1C)CSC2,WSHFRGSPTOOUOV-UHFFFAOYSA-N
rxn:2:122103:171622,COC1(CCNC2CCCc3c2n(C)c2ccc(C4CCCCC4)cc32)COC1,NTSLBAOSRYZIGH-UHFFFAOYSA-N
rxn:2:123927:132904,COc1nn(C2(C)COC2)cc1NC1CCN(CCCN(C)C)C2CCCCC12,FECDRYUZYCXJBY-UHFFFAOYSA-N
rxn:2:124213:158875,COc1cc2c(cc1-c1cccc3c1CCC3)CCC2NCCC1CCOC2(COC2)C1,VHMSHCGGQAHKIT-UHFFFAOYSA-N
rxn:2:126348:137630,COc1ccc2c(c1)OC1(CCCC1)CC2NC(COC1CCCC1)c1ccc2c(c1)OCO2,PGUBIXIFQFMTAZ-UHFFFAOYSA-N
rxn:2:129982:123131,CN(c1cn[nH]c1NC1CCC(C)(N(C)C)CC1)C1CCCCCC1,QVTOYTDHJWXKRC-UHFFFAOYSA-N
rxn:2:132904:134182,Cc1nc(OC2COC2)ccc1NC1CCN(CCCN(C)C)C2CCCCC12,GBHNFIGQKAEEHK-UHFFFAOYSA-N
rxn:2:133359:100408,CC[C@H]1CCCC(NCCN(C)C2CCCCC2N(C)C)C1,TVOUJWXSXDGGRT-ZBZISHEGSA-N
rxn:2:133359:112478,CC[C@H]1CCC(NCCN(C)C2CCCCC2N(C)C)C1,VCSNDOFASBWOKT-QSBIPNOOSA-N
rxn:2:133359:139226,Cc1coc2c1C(NCCN(C)C1CCCCC1N(C)C)CC(C)C2,JFUZNDKYXCJBLS-UHFFFAOYSA-N
rxn:2:133359:83505,CSC1CCCC(NCCN(C)C2CCCCC2N(C)C)C1,BMSMTHAYLADBDW-UHFFFAOYSA-N
rxn:2:133672:140012,COC1CCOC2(CCN(CCCNC3CCOCC3CN3CCOCC3)C2)C1,QPWAJHPDRSIRMO-UHFFFAOYSA-N
rxn:2:134182:132904,Cc1nc(OC2COC2)ccc1NC1CCN(CCCN(C)C)C2CCCCC12,GBHNFIGQKAEEHK-UHFFFAOYSA-N
rxn:2:137630:106446,COc1ccc2c(c1)OC(C1CC1)CC2NC(COC1CCCC1)c1ccc2c(c1)OCO2,ONPYGQQYUDNANZ-UHFFFAOYSA-N
rxn:2:137630:107164,COc1ccc2c(c1)OC1(CCCCC1)CC2NC(COC1CCCC1)c1ccc2c(c1)OCO2,HMVQVSKDUBZZRD-UHFFFAOYSA-N
rxn:2:137630:126348,COc1ccc2c(c1)OC1(CCCC1)CC2NC(COC1CCCC1)c1ccc2c(c1)OCO2,PGUBIXIFQFMTAZ-UHFFFAOYSA-N
rxn:2:138956:131105,CN1CCC(CN(C)Cc2cc(NC3CCN(C)C4CCCCC34)n[nH]2)C1,LEFYKLAGNJPGRL-UHFFFAOYSA-N
rxn:2:138956:75112,CN1CCC(CN(C)Cc2cc(NC3CCN(C)C4CCCC34)n[nH]2)C1,SZBMNJFDFWHFMJ-UHFFFAOYSA-N
rxn:2:139226:133359,Cc1coc2c1C(NCCN(C)C1CCCCC1N(C)C)CC(C)C2,JFUZNDKYXCJBLS-UHFFFAOYSA-N
rxn:2:140012:133672,COC1CCOC2(CCN(CCCNC3CCOCC3CN3CCOCC3)C2)C1,QPWAJHPDRSIRMO-UHFFFAOYSA-N
rxn:2:140418:109037,Cc1nn(CCN(C)C)c(NCC2CCCN2C2CCCC2)c1C1CC1,OQAQRMQOMGTBHG-UHFFFAOYSA-N
rxn:2:140418:85590,Cc1nn(CCN(C)C)c(NC2CC(CN3CCCC3)C2)c1C1CC1,SERXAERUULELTH-UHFFFAOYSA-N
rxn:2:141518:144672,COc1ccc(C)c2cc(C3(CNC4CCOC5(CCN(C)CC5)C4)CC3)[nH]c12,ZSMKHTCEJYPCKY-UHFFFAOYSA-N
rxn:2:141518:167515,COc1cc(C)cc2cc(C3(CNC4CCOC5(CCN(C)CC5)C4)CC3)[nH]c12,MTJOAUBIFBFTPN-UHFFFAOYSA-N
rxn:2:144672:141518,COc1ccc(C)c2cc(C3(CNC4CCOC5(CCN(C)CC5)C4)CC3)[nH]c12,ZSMKHTCEJYPCKY-UHFFFAOYSA-N
rxn:2:167515:141518,COc1cc(C)cc2cc(C3(CNC4CCOC5(CCN(C)CC5)C4)CC3)[nH]c12,MTJOAUBIFBFTPN-UHFFFAOYSA-N
rxn:2:66577:73364,CC(C)N=C1CCCC1N[C@H]1CCCN(CCN(C)C)C1,NQZVXLWXXRZZJL-MYJWUSKBSA-N
rxn:2:67017:129772,Cc1nc(NC2CCN(C)C23CCC3)c(N(C)C2CCCCC2C)[nH]1,XPCHWSNBSJWJCR-UHFFFAOYSA-N
rxn:2:67358:105660,CCCN(C)C1CCCCC1N[C@H](CN(C)C)C1CCCCC1,QHGFEUMKUAFEKO-IOJLRTSASA-N
rxn:2:67358:121852,CCN(C)C1CCC(N[C@H](CN(C)C)C2CCCCC2)CC1,PXHPIPCFIOOXBI-CTWPCTMYSA-N
rxn:2:67505:73364,CC(C)C1CCCC(N[C@H]2CCCN(CCN(C)C)C2)CC1,OJOQXVNVRCIUQW-ACBHZAAOSA-N
rxn:2:67572:104496,Cc1ccc(OC2CCCCC2N(C)C)c(NC2CCC(N3CCN(C)CC3)CC2)c1,OZNPOWVDZHRZRI-UHFFFAOYSA-N
rxn:2:67873:134265,CCc1ccc(OC)c(C2(CNC(CC)C3=NCCS3)CCN(C)C2)c1,VZZKCCMSTSJCQE-UHFFFAOYSA-N
rxn:2:67983:102181,COC1CCCN(CCCNC2CCC(C3(C4CCOCC4)COC3)CC2)C1,UVOFPZKUBUOMEP-UHFFFAOYSA-N
rxn:2:69718:135540,CN1C[C@@H]2CCCC(NCc3ccc(COC4CCOCC4)o3)[C@@H]2C1,MDBOIUSDTFRZAS-SXBLTQOBSA-N
rxn:2:69718:92796,COC1CC2(CC(NCc3ccc(COC4CCOCC4)o3)CCO2)C1,NRXHALMWLPKFNI-UHFFFAOYSA-N
rxn:2:69720:89936,COc1cc(C(C)NCCOC2CCOCC2)ccc1CN1CCOCC1,WCCIUVUFOOZCJT-UHFFFAOYSA-N
rxn:2:70629:138252,CCN(C)C1CCCCCC1Nc1oc2c(c1C1CCCC1)C(N(C)C)CCC2,LHKHLVQHJVDKMG-UHFFFAOYSA-N
rxn:2:70629:141384,CN(C)C1CCCC(Nc2oc3c(c2C2CCCC2)C(N(C)C)CCC3)C1,WLTQFMPICCAKAG-UHFFFAOYSA-N
rxn:2:70629:71115,CN(C)C1CCC(Nc2oc3c(c2C2CCCC2)C(N(C)C)CCC3)CC1,IDIWSIWMHUPOOJ-UHFFFAOYSA-N
rxn:2:70629:87728,CN(C)CC1CC(Nc2oc3c(c2C2CCCC2)C(N(C)C)CCC3)C1,LVYOERDALTXTFJ-UHFFFAOYSA-N
rxn:2:71115:100433,CN(C)C1CCC(Nc2oc3c(c2C2CCCCC2)C(N(C)C)CC3)CC1,QTLNEVDSTAUXIJ-UHFFFAOYSA-N
rxn:2:71115:70629,CN(C)C1CCC(Nc2oc3c(c2C2CCCC2)C(N(C)C)CCC3)CC1,IDIWSIWMHUPOOJ-UHFFFAOYSA-N
rxn:2:72779:128287,COc1ccc2c(c1NC1CCCCC1N1CCCC1CN(C)C)CCC2,OBIDPVAAUCAQTD-UHFFFAOYSA-N
rxn:2:73364:105660,CCCN(C)C1CCCCC1N[C@H]1CCCN(CCN(C)C)C1,LXWDNXFHMMMDLQ-VIQWUECVSA-N
rxn:2:73364:118597,CCC(COC1CCCC(C)C1)N[C@H]1CCCN(CCN(C)C)C1,RAXALTJPWIEOGW-LWCMGDNJSA-N
rxn:2:73364:119375,CCC(CN(C)C1CC1)N[C@H]1CCCN(CCN(C)C)C1,PNVZSGQLUFDSFC-LYKKTTPLSA-N
rxn:2:73364:138252,CCN(C)C1CCCCCC1N[C@H]1CCCN(CCN(C)C)C1,NDYXUJSJOBWDGM-VIQWUECVSA-N
rxn:2:73364:72493,CC(CCC1CCC1)N[C@H]1CCCN(CCN(C)C)C1,LDIGLBFBXZEEME-LWKPJOBUSA-N
rxn:2:73491:105130,CCCC(CN(C)C1CC1)N[C@H]1CCC[C@@H](CN(C)C)C1,PWRKGCRLDVXXMV-GARXDOFDSA-N
rxn:2:73491:107892,CCCC(CN(C)C1CC1)N[C@@H]1CCC[C@H](CN(C)C)C1,PWRKGCRLDVXXMV-RTKIROINSA-N
rxn:2:73789:127752,COc1ccc2c(c1)COCC2NCC1(CN2CCOC3CCCC32)CCOC1,YHPALLYDKWKXTD-UHFFFAOYSA-N
rxn:2:73943:82872,CC(C)N(C)C1CCCN(CCNC2CCC(OCC3CC3)CC2)C1,UEFMLHWGBBHAJW-UHFFFAOYSA-N
rxn:2:73958:71752,COc1ccc(C)c2c1SCC(CCNC1COCCc3cc4c(cc31)OCCCO4)C2,CRFFOFCJCVZLFJ-UHFFFAOYSA-N
rxn:2:74555:105660,CCCN(C)C1CCCCC1N[C@]1(C)C[C@H](N(C)C)C1,XJSXPLYPOOJIQW-RVHHWGHKSA-N
rxn:2:75112:138956,CN1CCC(CN(C)Cc2cc(NC3CCN(C)C4CCCC34)n[nH]2)C1,SZBMNJFDFWHFMJ-UHFFFAOYSA-N
rxn:2:76031:107717,COc1ccc(C(C)NCCCN2CCCOCC2)cc1COC1CCC1,MQVMDNRLBYKHDH-UHFFFAOYSA-N
rxn:2:76532:139821,COC1CCOC2(CCN(CCCNC3CCCCC3CN3CCOC4CCCC43)CC2)C1,KQLFTSHOBCTLJU-UHFFFAOYSA-N
rxn:2:76532:94795,COC1CCOC2(CCN(CCCNC3CCCC3CN3CCOC4CCCCC43)CC2)C1,XZQRBHMOGFFXMH-UHFFFAOYSA-N
rxn:2:76757:84840,CN1CCCC(Oc2ncc(NC3CCOC4(CCSCC4)C3)cn2)C1,OYQNQJAOQWMNNR-UHFFFAOYSA-N
rxn:2:78065:118579,COc1nc(N2CCCC2)ccc1C(C)NCCCC1CN(C)CCO1,CPJNIHLVDKVUEI-UHFFFAOYSA-N
rxn:2:78620:108398,COC1(CNC(COCC2CCOCC2)c2ccn(C)c2)COCCOC1,SVFFLCIAIRRXJE-UHFFFAOYSA-N
rxn:2:78620:115082,COC1(CNC(CN2CCC(C)CC2)c2ccn(C)c2)COCCOC1,UXGZBBFRTXAXDZ-UHFFFAOYSA-N
rxn:2:80427:126397,Cc1nn(CCN(C)C)c(NCC2CCCN2C2CCC2)c1C1CCC1,HCMDYYMEHNFFLU-UHFFFAOYSA-N
rxn:2:81281:138252,CCN(C)C1CCCCCC1NC1(C)CC(N(C)C)C1,MYCDUAYGHFAEJM-UHFFFAOYSA-N
rxn:2:81316:103675,CN1CCCC(CC2CCC(NCc3ccnc(OC4CCOCC4)c3)CC2)C1,VTYCTPVWUJZOBS-UHFFFAOYSA-N
rxn:2:81613:113704,CN(C)CC#CCNC1CCC(C)(N2CCCC2)CC1,ANLRLARIYBDXJC-UHFFFAOYSA-N
rxn:2:82491:91160,CN(C)CCN(C)C1CCC(NC2(C)CC3(CCC3)C2)CC1,FGFRFKBWWYYLLL-UHFFFAOYSA-N
rxn:2:82513:116440,COCc1ccc(CNC2CCCC(N3CCC(CN(C)C)CC3)C2)o1,VAXUZYXPRJPFAS-UHFFFAOYSA-N
rxn:2:83505:133359,CSC1CCCC(NCCN(C)C2CCCCC2N(C)C)C1,BMSMTHAYLADBDW-UHFFFAOYSA-N
rxn:2:84013:151109,COc1ccc2c(c1)c1c(n2C)C(NCCCC2CCCCN(C3CSC3)C2)CC1,AMMYIRNOHSUOOX-UHFFFAOYSA-N
rxn:2:84339:92796,COC1CC2(CC(NCCC3CCc4cccc(OC5COC5)c43)CCO2)C1,CWHLXHRIKFHAAR-UHFFFAOYSA-N
rxn:2:84473:115818,COc1cc(C2CC2CCNC2CCN(CC3CCN(C)CC3)C2)cc2c1OCO2,FDCRNVWIFVCWDI-UHFFFAOYSA-N
rxn:2:84473:118923,COc1cc(C2CC2CCNC2CCC(OC3CCCC3)CC2)cc2c1OCO2,CUWXMNMVJVQRHY-UHFFFAOYSA-N
rxn:2:84595:142160,COc1ccc2c(c1)C(C)C(NCCCC1(C3CCOCC3)COC1)CC2,REPRFEXAZLPSNL-UHFFFAOYSA-N
rxn:2:84840:76757,CN1CCCC(Oc2ncc(NC3CCOC4(CCSCC4)C3)cn2)C1,OYQNQJAOQWMNNR-UHFFFAOYSA-N
rxn:2:85590:140418,Cc1nn(CCN(C)C)c(NC2CC(CN3CCCC3)C2)c1C1CC1,SERXAERUULELTH-UHFFFAOYSA-N
rxn:2:85659:102024,CCN(CCOC)C1CCCCC1NC1(CCN(C)C)CC1,LCRIHJBUMNWVBJ-UHFFFAOYSA-N
rxn:2:85671:105481,CC1CC(CN(C)CCNC2CCN(C)C23CCCC3)C1,CODIOKURURROTE-UHFFFAOYSA-N
rxn:2:86204:94795,COc1cc(C)cc2c1N(C)C(CCNC1CCCC1CN1CCOC3CCCCC31)CC2,HBLFWCRBIASKCF-UHFFFAOYSA-N
rxn:2:86725:102192,COc1ccc2c(c1)SCC2NCCC1CCCN(CC2(C)COC2)CC1,PHHAPKOFNKHMOP-UHFFFAOYSA-N
rxn:2:87728:100433,CN(C)CC1CC(Nc2oc3c(c2C2CCCCC2)C(N(C)C)CC3)C1,HQXNEKSLNNSVPM-UHFFFAOYSA-N
rxn:2:88365:111089,CC1CCCCC1N(C)CCCNC1CCCC(CN(C)C)C1,NWSMCOBGBCGAQY-UHFFFAOYSA-N
rxn:2:88553:132904,COc1nc(N2CCOCC2)ccc1NC1CCN(CCCN(C)C)C2CCCCC12,UTRAEYHIQHBQHO-UHFFFAOYSA-N
rxn:2:88970:132673,COC1CCN(CC(NCCN2CCOCC3CCCC32)c2ccn(C)c2)CC1,BANMLUIKZVWKLI-UHFFFAOYSA-N
rxn:2:89595:132904,COC1CCCN(CC#CCNC2CCN(CCCN(C)C)C3CCCCC23)C1,OWIIMYCEJCBUJZ-UHFFFAOYSA-N
rxn:2:89869:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCCCC1CCOCC1,ZKCFASXQHAACOA-UHFFFAOYSA-N
rxn:2:89936:122629,COc1ccc(C(C)NCCOC2CCOCC2)cc1CN1CCOCC1,VVQANRMFOOCCDL-UHFFFAOYSA-N
rxn:2:91083:141384,Cc1cc(N(C)C2CCCCCC2)nc(C)c1NC1CCCC(N(C)C)C1,KQWBDUKLPOHQNS-UHFFFAOYSA-N
rxn:2:91160:101358,CN(C)CCN(C)C1CCC(NC2(C)CCC3(CC3)CC2)CC1,DJWVHSCGKKNJLW-UHFFFAOYSA-N
rxn:2:91160:109975,CN(C)CCN(C)C1CCC(NC2(C)CCC3(CCC3)CC2)CC1,MVJKYVYOHWVCEY-UHFFFAOYSA-N
rxn:2:93738:150279,COc1ccc2[nH]cc(C3CCC(NCC4CSCCN4CCC4COC4)CC3)c2c1,KMXYTKJUFIDEJB-UHFFFAOYSA-N
rxn:2:94499:138252,CCN(C)C1CCCCCC1N[C@@H]1CCCN(CCN(C)C)C1,NDYXUJSJOBWDGM-LMDPOFIKSA-N
rxn:2:94679:72779,CN(C)CC1CCCN1C1CCCCC1Nc1cc(C2CCCN(C)C2)[nH]n1,DPMVJCGVYFWZGA-UHFFFAOYSA-N
rxn:2:95529:147126,COc1ccc2nc(C3CC3)cc(CNC3CCOCC3CN3CCCCC3)c2c1,AHLIABZKNBJCJH-UHFFFAOYSA-N
rxn:2:97205:108624,CC1CCc2nn(CCN(C)C)c(NC3CCC4CCCN4CC3)c21,YJYWJYATZWIMJT-UHFFFAOYSA-N
00F4D284AC9AB76A_5329286564B33EA4_6035_UN,CN(C)CCC2(OC1=C(C=CC(=C1)C(C)(C)C)I)CCNCC2,NFEZBPYYDAZXFQ-UHFFFAOYSA-N
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rxn:1:41579:23315,CCc1cc(Br)ccc1C=CCn1cc(C2(O)CCC3C4CCc5cc(OS(=O)(=O)O)ccc5C4CCC32C)nn1,YWYWHDPIDLTBTG-UHFFFAOYSA-N
rxn:1:42178:7598,COc1ccc(C#CCn2cc([C@]3(O)CC[C@@H]4[C@@H]5CCc6cc(OS(=O)(=O)O)ccc6[C@@H]5CC[C@@]43C)nn2)cc1,SJKZIPBNKYDELN-NARUKUFRSA-N
rxn:1:49063:7493,Cc1c(-n2cc([C@]3(O)CC[C@H]4[C@@H]5[C@H](C)CC6=C(CC[C@@H](OS(=O)(=O)O)C6)[C@H]5CC[C@@]43C)nn2)cccc1C(F)(F)F,CULLWPNYUGKHEF-QPBQGZJWSA-N
rxn:1:61102:38382,O=C(Cn1cc(C23CC4CC(CC(C4)C2)C3)nn1)N1CCC(CCF)CC1,LOJVGWSGSXSCFT-UHFFFAOYSA-N
rxn:1:61576:16778,Cc1c(-c2cn([C@H]3CN(C(=O)OC(C)(C)C)C[C@H]3O)nn2)cnn1C1CCOCC1,FXNCYAMUXZCPRW-ZWKOTPCHSA-N
rxn:1:61916:14488,C[C@@]12C=CCC1C1CC[C@H]3C[C@@H](n4cc(-c5ccc(Br)cc5S(C)(=O)=O)nn4)CC[C@]3(C)C1CC2,YCJUZHXOMUZLMN-XFULJPSESA-N
rxn:1:61916:6241,C[C@@]12C=CCC1C1CC[C@H]3C[C@@H](n4cc(-c5cc(NCCCN)ncn5)nn4)CC[C@]3(C)C1CC2,HNSQABFDELJZTQ-LDJQYBCXSA-N
rxn:1:62268:20655,O=S(=O)(NC1(c2cn(C[C@H]3OC(O)[C@H](O)[C@@H](O)[C@H]3O)nn2)CCCCC1)c1ccc(F)cc1,CEIZZQUVJYHXLD-WVODPDTASA-N
rxn:1:62372:14958,CCC12CCC3C4CCC(OC)=CC4=CCC3C1CCC2(O)c1cn([C@H]2CCCCC[C@@H]2O)nn1,GHCWUYXZFWHDCW-QLBZKBOSSA-N
rxn:2:101921:111635,CN1CCC(CCNC2CCCCC2CC2CC2)c2cc3c(cc21)OCCO3,XWSLZHOXWPQIIB-UHFFFAOYSA-N
rxn:2:103853:106374,CC(CCOCC1CC1)NCCN1CCC(N(C)C)C1,FDGCBNDCYIOTSU-UHFFFAOYSA-N
rxn:2:105481:132988,CC1CC(CN(C)CCNC2CCCC(N(C)C)CC2)C1,YRZKQWNZEFRQEK-UHFFFAOYSA-N
rxn:2:106374:139616,CC(CCOCC1CC1)NCCN1CCC(N(C)C)CC1,DKUIMWFCBXVETN-UHFFFAOYSA-N
rxn:2:108590:108124,Cc1cc(CC2CCCCC2NCCC2CN(C)CC(C)CN2C)n[nH]1,ZCAYXDGDSZHDOM-UHFFFAOYSA-N
rxn:2:109704:106374,CC(CCOCC1CC1)NCCN1CCCC(N(C)C)C1,QESMIUBJANANFG-UHFFFAOYSA-N
rxn:2:112459:114556,COCOc1ccc2c(c1)COCC2NC1(C2(c3ccc4c(c3)OCCO4)COC2)CC1,SIQPMBQSOHUTNH-UHFFFAOYSA-N
rxn:2:114556:112459,COCOc1ccc2c(c1)COCC2NC1(C2(c3ccc4c(c3)OCCO4)COC2)CC1,SIQPMBQSOHUTNH-UHFFFAOYSA-N
rxn:2:115103:141384,Cc1oc(CNC2CCCC(N(C)C)C2)cc1COC1CCCC(C)C1,WZVQOXRULMIXJJ-UHFFFAOYSA-N
rxn:2:115450:141384,Cc1cc(C)c(CNC2CCCC(N(C)C)C2)c(OC2CCN(C)CC2)n1,JVRXEYFLUAVRIR-UHFFFAOYSA-N
rxn:2:117511:172859,COC(CNC1CCCc2ccc(-c3ccc4c(c3)OCCCO4)cc21)CC1CCCO1,IASWYKFOHHVDMW-UHFFFAOYSA-N
rxn:2:127761:132988,CC1CCCCN1CCCCNC1CCCC(N(C)C)CC1,SPWWKAPFEVYKAO-UHFFFAOYSA-N
rxn:2:135564:80951,CC1CCc2nn(CCN(C)C)c(CNC3CCCC(OC4CC4)C3)c21,MCBNCUZOOJFMAX-UHFFFAOYSA-N
rxn:2:139616:106374,CC(CCOCC1CC1)NCCN1CCC(N(C)C)CC1,DKUIMWFCBXVETN-UHFFFAOYSA-N
rxn:2:139878:132988,CCc1ccc(OC)c(C2(CNC3CCCC(N(C)C)CC3)CCOCC2)c1,COTIAQPKCRUHGR-UHFFFAOYSA-N
rxn:2:140749:155751,Cc1cc(C)c2[nH]c3c(c2c1)CC(C)CC3NCCC1CCCN(C)C2CCCCC12,QSGIHHDNQNEQDP-UHFFFAOYSA-N
rxn:2:66007:86911,CC(CCOCC1CCOC1)NCC[C@@H]1CCCN1C,FNMOESCQXKUTSC-GPANFISMSA-N
rxn:2:67851:67969,COC(CNC1CCC(Cc2ccc3c(c2)CCCS3)CC1)c1ccc2c(c1)OCCO2,ZKGWTEHKFZVQRR-UHFFFAOYSA-N
rxn:2:67969:132617,COC(CNCC1CCCCN1CC1CC1)c1ccc2c(c1)OCCO2,QXOWTHKOYJHIAL-UHFFFAOYSA-N
rxn:2:69933:119423,Cc1cc2c(n1CCN(C)C)CCCC2NCCCC1CCCN(C)CC1,NZOBSGLQMDVECQ-UHFFFAOYSA-N
rxn:2:70056:108624,CC1CCc2nn(CCN(C)C)c(NC3CCCCC3OC3CC3)c21,JMCMNLSMXWQCCR-UHFFFAOYSA-N
rxn:2:70056:135564,CC1CCc2nn(CCN(C)C)c(CNC3CCCCC3OC3CC3)c21,WCZUASNBNAIVQZ-UHFFFAOYSA-N
rxn:2:70453:168980,COCOc1ccc(C)cc1-c1cccc2c1CCCC2NCC1COCC2(CCC2)O1,MFOVKHMLONCMIF-UHFFFAOYSA-N
rxn:2:70931:109152,CN(C)CCN1CCC(NCCOC2CCCC2)C(C)(C)C1,ADNGUFPYSGKVRU-UHFFFAOYSA-N
rxn:2:71115:118933,Cc1oc(CN2CCCC(C)C2)cc1CNC1CCC(N(C)C)CC1,DWQICVCFKNODRB-UHFFFAOYSA-N
rxn:2:71115:127761,CC1CCCCN1CCCCNC1CCC(N(C)C)CC1,BUFSQRUXPVWAEM-UHFFFAOYSA-N
rxn:2:73263:118133,CC1CN(CC2CCN(C)CC2)CCC1NCc1nn(C)c2c1C1CC1C2,FFLFYWKCRQKPJL-UHFFFAOYSA-N
rxn:2:73364:106374,CC(CCOCC1CC1)N[C@H]1CCCN(CCN(C)C)C1,IPFRKSDKGXSOMO-LWKPJOBUSA-N
rxn:2:73364:115775,CC(CCCC1CC1)N[C@H]1CCCN(CCN(C)C)C1,XPTMQBMKUAIPDL-LWKPJOBUSA-N
rxn:2:74400:132988,CC1CCN(CCCCNC2CCCC(N(C)C)CC2)CC1,ZEEXJGJSLWWWJG-UHFFFAOYSA-N
rxn:2:74400:86382,CC1CCN(CCCCNC2CCCCC2N(C)C)CC1,PUEFWXJEZNHBTQ-UHFFFAOYSA-N
rxn:2:74400:88937,CC1CCN(CCCCNC2CCCC2N(C)C)CC1,YQWZCKNUFKVRGZ-UHFFFAOYSA-N
rxn:2:75485:86625,COC(CCNC1CCCC1Cc1ccc2c(c1)OCO2)c1ccc2c(c1)OCCCO2,CYFPWMYXRZEVNL-UHFFFAOYSA-N
rxn:2:77928:127114,COCOc1cc2c(cc1C(C)NCC1(c3ccc4c(c3)OCO4)CCOCC1)CCO2,NHXVJSFVCVRZDL-UHFFFAOYSA-N
rxn:2:79973:86746,COC1COc2cc(C)ccc2C1NCC1CCC(COC2CCOCC2)O1,IDUCAOKCWYRWKS-UHFFFAOYSA-N
rxn:2:80278:114498,CCC(CN1CCC(N(C)C)CC1)NCCN(CC)C1CC1,OBACBYHDOIQXCD-UHFFFAOYSA-N
rxn:2:80951:135564,CC1CCc2nn(CCN(C)C)c(CNC3CCCC(OC4CC4)C3)c21,MCBNCUZOOJFMAX-UHFFFAOYSA-N
rxn:2:81281:94672,CCC(CN(CC)C1CCCCC1)NC1(C)CC(N(C)C)C1,LCKWGHZIUGWAGQ-UHFFFAOYSA-N
rxn:2:86625:95574,COC(CCNC1CCCC1N1CCCCC1)c1ccc2c(c1)OCCCO2,GMPFIOUHOBXGAN-UHFFFAOYSA-N
rxn:2:86868:136408,CN1CCCC1CC(CC1CCCN1C)NCCCCN1CCCC2CC21,XLFPIYFIEWHIKW-UHFFFAOYSA-N
rxn:2:90288:103675,Cc1cc(C)c2[nH]c(C)c(CCNC3CCC(CC4CCCN(C)C4)CC3)c2c1,SLESESKMPWEEBG-UHFFFAOYSA-N
rxn:2:94851:126485,CC(C)c1nn(C)c2c1C(NOC1CCN(C)C3CCC13)CCCO2,VGQYQVHIJQVZTP-UHFFFAOYSA-N
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F340A8E9DDE54F43_2AF625849181BB72_6039_UN,C[N]1C=C(C=N1)C4(OCC3COC2(CCCC2)O3)CC4,JARPCMGNCLKVSX-UHFFFAOYSA-N
F3942BA19AA02DD6_EB0D699A2B709DDE_6031_DP,O(C(=O)C1=C[NH]C2=C1C=CC(=C2)Cl)CC45OC3(CCNCC3)C(C4)(N)C5,FZYDLYGZUQAJMG-UHFFFAOYSA-N
F45CBB61EDF7CA37_4301845BBD5F2E52_6041_UN,CC1=C(C(=CC=C1[N](=O)=O)NC3=CC2=C(C=C(OCC)C=C2)C=C3)[N](=O)=O,LRLNQCGLFIPNHT-UHFFFAOYSA-N
F4BFB48447E49899_1F1EC46D5FE436A3_6035_UN,CN(C)[C@@H]2CCC[C@H](OC1=C(C=C(C)C=C1Br)CC=C)C2,MIWIOPGPHUGKQI-CVEARBPZSA-N
F6A427F73C8FB2C6_F7BA205BC0E1B427_6038_DP,N1CC3CC1CC(NC(=O)CC2=CC(=C(C=C2)Br)F)C3,UFILUUXZSPJJAW-UHFFFAOYSA-N
F716F6B409978CE4_1445F7790F0C4BF8_7022_UN,CN(C)CC1=C(C=C(C=C1)N[CH]2CC[C]3(CC2)C[CH2]C3)F,UELOWIDTPOBNRK-UHFFFAOYSA-N
F819C52081F1F800_2FDEC26EE1720C2B_6029_UN,N(C1C3CC2CC(CC1C2)C3)[S](C4=CC=CC(=C4Cl)CBr)(=O)=O,DGPNVAQYUNIKHG-UHFFFAOYSA-N
F8ADC1C3A0BF7CBF_F74D23AE8EEDED0D_7022_DP,CC1=C(C=CC=C1Br)NC[C@@]23CCCN[C@H]2CCCC3,VKTOOYONQXOUIY-DLBZAZTESA-N
F8D2C7AEF2CF9367_AB2B0DC3DB8A74B8_6041_UN,FC2=C1C=CC=CC1=C(C=C2)N[C@H]3CC[C@@H](N(C)C)C3,CBBNSVIXLOFNDL-QWHCGFSZSA-N
F8F04846F02B5C53_7CCC9050AF360DBC_6041_UN,CC3=CC1=C(C=C(C=C1C)NCC(F)C2CCCCC2)[NH]3,QQIUPVUCIBFYSI-UHFFFAOYSA-N
F9199012105FB0ED_35F987C7478B198A_6041_UN,O=[N](=O)C1=C(N=CC(=C1)F)NC2=CC4=C(C=C2)OC3(CCCC3)O4,PZBDBNBJCMTVOZ-UHFFFAOYSA-N
F92FAD7B725978F6_31E30DBE60042D25_7022_UN,C2(=C1C=CC=CC1=CC=C2Cl)NC3(C)CCCCCC3,DLVUNMKKEPSEQU-UHFFFAOYSA-N
F941F2F9053797AD_649C9795760BDB34_6041_UN,FC1=C(C2=C(C=C1)OCO2)NC4=CC=C(N3CCCN(C)CC3)C=C4,BWEHKPKBAWNYPM-UHFFFAOYSA-N
F946C5EECFD686CB_499119153BB3B53B_7022_UN,C1(=CC2=C(C=C1)CCC2)OC(C)(C)CC3=CC=C(C=C3)Br,SOXSQTPLKJIBAK-UHFFFAOYSA-N
F9DFFFAA2456B98E_9FDB00AD2F600CA6_7019_UN,C(C1=CC2=C(C=C1)COCC2)=CC3=CC(=C(O)C(=C3)Cl)Cl,VPGUFJHLZCYXMJ-UHFFFAOYSA-N
F9FBEC852C52B2A5_0BF4D49D84685FEF_6035_DP,N1CCC3(CC1)OC4(COC2=C(N)C=CC(=C2)I)CC3(N)C4,ZNYNQHKFMSHWNL-UHFFFAOYSA-N
FB4CD47EFD9DC04E_BDA29208E6E7BB92_6035_UN,CN(C)[C@@H]1CCCC[C@H]1OC3=CC2=C(CCNCC2C)C=C3Br,MLCIKWHUIALZGM-NGKGQXKNSA-N
FB55783701E500D4_56AE125305823011_6029_UN,N(C1C3C2CC(CC(C1)C2)C3)[S](C4=C(C(=CC(=C4)F)F)F)(=O)=O,ZWOYRFMVXXRZON-UHFFFAOYSA-N
FB6B608EEA69269B_3490B402BF7784BB_6041_UN,CN(C)CC1=C(C=CC(=C1)NCC2N(C)CC3(CC2)CC3)F,VIZHNZJHFJMQMM-UHFFFAOYSA-N
FB6B608EEA69269B_B95AF4767B6D7504_7022_UN,CN(C)CC1=C(C=CC(=C1)NCC2N(C)CC3(CC2)CC3)F,VIZHNZJHFJMQMM-UHFFFAOYSA-N
FB994498FCC2333E_8A15A1D0010DD89D_6035_UN,CN(C)[C@@H]1COC[C@H]1OC2=C(C=C(C=C2)Cl)C3CCCCC3,IVOVIWAUXMULRE-SJLPKXTDSA-N
FBA256B580719D6E_D691D6D8974B4C00_6041_UN,FC2=C1C=C[NH]C1=CC=C2NC[C@@H]3C[C@@H](CN3CC4=NC=C[N]4C)F,MAKKJXJDPXAJTH-STQMWFEESA-N
FC3177365180C222_55F3229572436EE4_6038_UN,N(C1C3CCC1CC2=C(C=CC=C2)C3)C(C4=CC(=C([N]4C)Cl)Cl)=O,MCTLLVPNIMLLAG-UHFFFAOYSA-N
FC858BCB6E124025_FC66295F6D7B73D9_6029_UN,N(C1C2CCC(C1)CC2)[S](C3=CC(=CC(=C3)CBr)Cl)(=O)=O,MJQQBPVLZSDCDZ-UHFFFAOYSA-N
FC984E87F77CC100_451A32B2E4F05DF1_6041_DP,CN4CCCN(CC1=C(C=C(C=C1)NCC2CCNC23CC3)F)CC4,FWYLLUAYODSQMN-UHFFFAOYSA-N
FDFBCF1DD16B418D_15D8D49C2F9C8575_6006_UN,C1(=NOC(=N1)C2=COC=C2)C3=CC4=C(C=C3)CCCC4,NTMBLKGSFRZLOD-UHFFFAOYSA-N
FE7BCC82C8D891F2_126AF4B4C01BF64C_7022_UN,COCCOC1=CC2=C(C=C1)C=C(C=C2)OCC3=CC(=C(C=C3)[N](=O)=O)C,DDDOBNGUSVFIIE-UHFFFAOYSA-N
FEF610BDBF797242_0F744A48B4E06173_6029_UN,C1C2CN(C1)CCN2[S](C3=C(O)C(=CC(=C3)F)F)(=O)=O,ARGXIVGMNSKSDC-UHFFFAOYSA-N
FF89A2BF6C6B810C_50B3A391C71AD613_6041_DP,CN(C)CC1=C(C=CC(=C1)NCC3CC2(CCN2)C3)F,PUYQKUMENLVMFG-UHFFFAOYSA-N
FF89A2BF6C6B810C_DD79E3E5030027AC_7022_DP,CN(C)CC1=C(C=CC(=C1)NCC3CC2(CCN2)C3)F,PUYQKUMENLVMFG-UHFFFAOYSA-N
FFA13D62404EFAFE_750D74910F1D1C27_6041_UN,CCOC1=C(C=C(C=C1)[N](=O)=O)NCC2=CC(=C(OCC)C=C2)OC,SQTSGVFTFQCUCQ-UHFFFAOYSA-N
FFE4A87C3877407F_9B8701A40D39A4D8_6034_DP,ClC1=CC2=C(C=C1)C=C[N]2CC45OC3(CCNCC3)C(C4)(N)C5,KPHQFWFHIIKJPN-UHFFFAOYSA-N
rxn:1:61916:12278,C[C@@]12C=CCC1C1CC[C@H]3C[C@@H](n4cc(-c5cc(Br)cc(OS(=O)(=O)F)c5)nn4)CC[C@]3(C)C1CC2,BYZLPIXODZCTEF-HKIKLCQRSA-N
rxn:2:100408:127131,CC[C@H]1CCCC(NCCN2CCC[C@H](N(C)C)C2)C1,JWFLQBZXZLAPHT-QRFGZVGRSA-N
rxn:2:100433:141698,COc1ccc(C)c2c1CCCC2Nc1oc2c(c1C1CCCCC1)C(N(C)C)CC2,YBZLPHOSAWOAOA-UHFFFAOYSA-N
rxn:2:101264:133359,CC(C)CC1CCCC(NCCN(C)C2CCCCC2N(C)C)C1,ZCNTVOFFXPDPHE-UHFFFAOYSA-N
rxn:2:102597:111481,CN(C)[C@@H]1CCCC[C@@H]1NC1CC(CN2CCSCC2)C1,JVFHNDJZPWFANG-SJJHQCBESA-N
rxn:2:103337:121753,CCC(N[C@H]1CC[C@H](N2CCCCC2)CC1)c1cnc(N(C)C)c(C)c1,VQOWAFPJHORWKQ-YGQOYYDZSA-N
rxn:2:104398:123131,CN(C)C1(C)CCC(N[C@@H]2CC[C@H](N3CCCCC3)C2)CC1,KHSAVGUHMMDVDV-IAFLDTSXSA-N
rxn:2:104828:120901,Cc1nc(N(C)C2CCCC2)c(NC2CCC(C)CC2CN2CCCCC2)[nH]1,WLNLPLVOOIQSGA-UHFFFAOYSA-N
rxn:2:106763:116414,COCC(NCC1(OCC2CCOCC2)CCC(C)CC1)c1ccco1,JKJMBNVOIUSAIR-UHFFFAOYSA-N
rxn:2:107009:106977,COCC1CC(NCC#Cc2csc(CN3CCOCC3)c2)CCO1,AMCZQZMXFVSGAE-UHFFFAOYSA-N
rxn:2:108593:141471,CC1CCCC(CNCC#CCN2CCC(F)C2)N1C,QNJHPOADRTWAGL-UHFFFAOYSA-N
rxn:2:110564:123461,CN(C)CC1COc2cc(NC3CCC4(CC3)C(F)(F)C43CCC3)ccc2C1,ITTVRTQTOSAEEK-UHFFFAOYSA-N
rxn:2:111305:89363,CC1CN(CCCNC2CC3(C2)CN(C)C3)CCCO1,XLRQTBFDIYZMRC-UHFFFAOYSA-N
rxn:2:112485:121246,COc1ccc2c(c1)C(NCc1cc(CC3CCC3)n(C3CCCOC3)n1)CC(C)(C)S2,OGVCWXGBAWJYRT-UHFFFAOYSA-N
rxn:2:113704:130400,CN(C)CC#CCNC1CCC(OCCN2CCCC2)CC1,BEUGOHCSAHTLHG-UHFFFAOYSA-N
rxn:2:115103:133317,COCC(CC1CCOCC1)NCc1cc(COC2CCCC(C)C2)c(C)o1,GYECKOHHVNZEKS-UHFFFAOYSA-N
rxn:2:115914:137001,CCN(CCNC1CCCCc2c(C)ccc(C)c21)[C@H]1CCCN(C)C1,BEHQLZLOLZBZEZ-AIBWNMTMSA-N
rxn:2:117277:133317,COCC(CC1CCOCC1)NCCC1CC(Cc2ccccc2)C(C)O1,QBFOWKSRYDBLNH-UHFFFAOYSA-N
rxn:2:118661:111224,Cc1c(CN2CCN(C)CC2)cccc1NC1CCC[C@@H](C(C)(C)C)C1,IUFPDHWSPJBPMD-VQCQRNETSA-N
rxn:2:119182:121753,CCC(N[C@H]1CC[C@@H](N2CCCCC2)CC1)c1cnc(N(C)C)c(C)c1,VQOWAFPJHORWKQ-WCRBZPEASA-N
rxn:2:119746:139033,CC1CC(NCC#CCN2CCCC(F)C2)CCN1C,UASQMCQKURKSMR-UHFFFAOYSA-N
rxn:2:119952:82872,CN1CC(NC2CCC(OCC3CC3)CC2)CC(c2csc3c2OCO3)C1,LZTJBFNFBRNSEJ-UHFFFAOYSA-N
rxn:2:120709:136997,CN1CCCCC1COc1ccc(CNC2CCC(CC3CCOCC3)CC2)cc1,RLKNKKHAJIPMDX-UHFFFAOYSA-N
rxn:2:121694:141976,CN(C)CCN1CCCC1CNC1CCCC2CCCN21,WSTFYVWTXLRPKJ-UHFFFAOYSA-N
rxn:2:123131:142061,CN(C)C1(C)CCC(NCCN2CCC[C@H](F)C2)CC1,PDIBSTOOEZWQCD-FHERZECASA-N
rxn:2:124615:141281,CN(C)CCN1CC(CNC2CCCN3CCCC23)C1,WASBPBZCCRXPPB-UHFFFAOYSA-N
rxn:2:126311:145427,COc1ccc2c3c1O[C@H]1CC(Nc4c(C)c(C5CC5)nn4C)CC[C@@]31CCN(C)C2,HFKORNYCZFJKDY-ZGCXKRIGSA-N
rxn:2:126999:139674,CC1C(NCCCN2CCC3(CC2)COC3)CCN1C,JDPZENANUYSHTQ-UHFFFAOYSA-N
rxn:2:127018:137030,CC1CN(Cc2cccnc2)CC(CCNC2CCCCCC2F)N1C,FJQKTXUCYRQJJP-UHFFFAOYSA-N
rxn:2:127131:100408,CC[C@H]1CCCC(NCCN2CCC[C@H](N(C)C)C2)C1,JWFLQBZXZLAPHT-QRFGZVGRSA-N
rxn:2:127131:124159,CCc1ccccc1C1CCCC(NCCN2CCC[C@H](N(C)C)C2)C1,WOOLOGRLGLEBPJ-HRTMPFAESA-N
rxn:2:132798:140897,CCCC(N[C@H]1C[C@@H](N(C)C)C1)C1CCCN(C(C)C2CC2)C1,HPODRWIKEMBBIC-MGHKXQOZSA-N
rxn:2:135540:131357,CC(C)Oc1nc(C2CCN(C)CC2)ccc1NC1CCC[C@H]2CN(C)C[C@@H]12,SGJAOWQJPKQDSZ-KTVLMBSMSA-N
rxn:2:137630:133856,COc1ccc(CC2CCCCC2NC(COC2CCCC2)c2ccc3c(c2)OCO3)cc1OC,GPPOTQLGWNHFMO-UHFFFAOYSA-N
rxn:2:139033:134591,CC1CC(NCC#CCN2CCCC(F)C2)CC(C)N1C,NJIDDYVDMPARDD-UHFFFAOYSA-N
rxn:2:139166:141384,CC(C)CN1CC(C)CN(C)CC1CCNC1CCCC(N(C)C)C1,KUGLOMWHQZUMAS-UHFFFAOYSA-N
rxn:2:140330:141472,CN1CC[C@H](N(C)CCNC2CC3CC2CC32CC2)C1,KMMDBCLPZAXMFV-UFFJXHMVSA-N
rxn:2:66007:100978,CC(CCOCC1CCOC1)NCCC1COCCN1C,RUCKOVVVKUFWAA-UHFFFAOYSA-N
rxn:2:66310:96431,CN1CCN(C2CCCC2CNC2CCc3cc(N(C)C)ccc32)CC1,UECVKAHPPNSRBZ-UHFFFAOYSA-N
rxn:2:66844:117382,CCCCN1CCC(C(CC)N[C@H]2C[C@H](N(C)C)C2)C1,GMEXKPIKVHTZHC-JLYIEGTKSA-N
rxn:2:66844:132798,CCCCN1CCC(C(CC)N[C@H]2C[C@@H](N(C)C)C2)C1,GMEXKPIKVHTZHC-HPZPOOBXSA-N
rxn:2:66885:93255,COc1ccc(NC2CCCCC2N2CCCOCC2)cc1CN(C)C,ZYNXTNMGZFJRMZ-UHFFFAOYSA-N
rxn:2:67290:126999,CC1C(NCCCCN2CCOC3CCCCC32)CCN1C,GOUDTFSWTSUFKL-UHFFFAOYSA-N
rxn:2:67358:110072,CCC1CCC(C)CC1N[C@H](CN(C)C)C1CCCCC1,FCKLZDDLWLPSFN-DLIOQLPESA-N
rxn:2:67358:114860,CN(C)CC1CCC(N[C@H](CN(C)C)C2CCCCC2)CC1,VQTXGYQJVUHSJT-NKELODKYSA-N
rxn:2:67358:137311,CCC1CC(C)CCC1N[C@H](CN(C)C)C1CCCCC1,KLTBHORZWYYPMV-DLIOQLPESA-N
rxn:2:67572:152275,Cc1nn(Cc2ccccc2C2CC2)cc1CNC1CCC(N2CCN(C)CC2)CC1,MNBBOXDXZKOXIU-UHFFFAOYSA-N
rxn:2:67572:164030,Cc1ccnc(C)c1-n1nc(C)c(C2CC2)c1NC1CCC(N2CCN(C)CC2)CC1,IVCAYZSQTVEMMU-UHFFFAOYSA-N
rxn:2:67873:109324,CCc1ccc(OC)c(C2(CNC3CC4(CCC(C)(C)C4)C3)CCN(C)C2)c1,FWVNDLCGQHXIJY-UHFFFAOYSA-N
rxn:2:68081:122680,Cc1nc(C2CCCC2)n(C)c1NC1CCN(CC2CCN(C)C2)C1,KRGUVOAAGDVPEU-UHFFFAOYSA-N
rxn:2:68160:81988,CCCC(NCc1c(C)cccc1N(C)C)C1CCN(C2CCCCC2)C1,NYQYQCBKSXQXGG-UHFFFAOYSA-N
rxn:2:68197:95521,CCC#CCC1CCCC1NCCN1CC[C@H](N(C)C)C1,TWVUDJSUYRATOH-ADKAHSJRSA-N
rxn:2:68415:108971,COCC1COCCC1NCC(OC1CCC(C)CC1)c1ccc(C)o1,QIBHLBDTJMDJSA-UHFFFAOYSA-N
rxn:2:68597:112958,COC1CCC2(CC1)CC(NCCC#Cc1cc(C)ccc1C)CCO2,VYXZAWHDASYPCW-UHFFFAOYSA-N
rxn:2:69184:80953,Cc1cc(NC2CC([Si](C)(C)C)C23CCC3)nn1CCN1CCCC1,PATFYAXBEMDSHS-UHFFFAOYSA-N
rxn:2:69750:141471,CC1CCCC(CNCCC#CCN2CCOCC2)N1C,HZLIGSKALYRKEK-UHFFFAOYSA-N
rxn:2:69916:115426,CCCC(CN1CCC(C)C1)N[C@H]1CC[C@H](N(C)C)CC1,XXWZFGMRAGQRGO-QXINMDOSSA-N
rxn:2:69916:91531,CCCC(CN1CCC(C)C1)N[C@H]1CC[C@@H](N(C)C)CC1,XXWZFGMRAGQRGO-KUPNBSADSA-N
rxn:2:70037:82049,CCC(NC[C@H]1CC[C@H](CN(C)C)CC1)C1CCCN(C(C)C)C1,OCHNULBXIXUNTC-GOHCJOFJSA-N
rxn:2:70424:90416,CN(c1ccc2c(c1)OCO2)C1CCC(NC[C@@H]2[C@H]3CC(F)(F)C[C@@H]23)CC1,JNIGGMZOUHQMRV-HLYJGQPMSA-N
rxn:2:70719:103675,CC1COCCN1CCCNC1CCC(CC2CCCN(C)C2)CC1,JIUINJBQMKAVGZ-UHFFFAOYSA-N
rxn:2:72779:88098,C[C@H](F)CCNC1CCCCC1N1CCCC1CN(C)C,RYCJOVFYLBMFFB-HERJZLIOSA-N
rxn:2:72792:128038,CCN1CCCC1CNCCN(C)CC1CCCN1C,POJGQWSHSVHNTI-UHFFFAOYSA-N
rxn:2:73371:91160,CN(C)CCN(C)C1CCC(NOCCC2CCN(C)CC2)CC1,FERJLOUITNNPMY-UHFFFAOYSA-N
rxn:2:73833:135180,CC(C)N(C)[C@H]1CCCN(CCNC2CC3(CC(F)C3)C2)C1,LUUMKQWWPOWLDC-DFQJWARBSA-N
rxn:2:74555:131199,CC1CC(C)CN(CCCC(C)N[C@]2(C)C[C@H](N(C)C)C2)C1,RONQUAMROYBDDB-UDFCRJRASA-N
rxn:2:74695:91227,Cc1cc(NC2CCCC([Si](C)(C)C)C2)cnc1OCC1CCCCC1,AYPLUGZKOPMNBL-UHFFFAOYSA-N
rxn:2:75574:79721,CCC(N[C@H](C)CN(C)C)C1CCN(CC2CC2)CC1,PFHATIWSYIVQPH-XPCCGILXSA-N
rxn:2:75657:85798,CCC1CCCCCN1CCC(C)N[C@H]1CCCN(C)[C@H]1C,IQKMHIRJLJNJQG-JEVOJNTISA-N
rxn:2:76195:141881,CC(C)Cn1nc(CC2CCC2)cc1NC1CCCC2CN(C)CC21,YQLMEXHKHBQEQY-UHFFFAOYSA-N
rxn:2:76779:97442,CCc1ccc(OC)c(C(CC)NC2CCOCC2OCC2CCCCO2)c1,BEFCUECANUULJB-UHFFFAOYSA-N
rxn:2:78391:99124,Cc1cc(CN2CCC(C)CC2)cc(NC2CCC3(CCCCN3C)CC2)c1C,WNAJRLWZVOOICH-UHFFFAOYSA-N
rxn:2:79121:102597,CCN1CCC(CCC(C)N[C@H]2CCCC[C@H]2N(C)C)C1,AVLOKZODXJHSCA-ZGUYJTEBSA-N
rxn:2:79318:130400,CN(C)CCN1CCC(CNC2CCC(OCCN3CCCC3)CC2)C1,PVEIHJVXABKCOR-UHFFFAOYSA-N
rxn:2:79318:133368,C[C@H]1CN(C)CCC1NCC1CCN(CCN(C)C)C1,JEPPZANAMWWOHX-FHERZECASA-N
rxn:2:79333:121983,COc1c(C)cc(C)cc1C(CCSC)NC1CCOCC1OCC1CC1,MUYAFTJOSAYAAV-UHFFFAOYSA-N
rxn:2:79498:128609,COc1ccccc1CN1C2CCC1CC(N[C@@]13COC[C@@H]1C3(F)F)C2,VXSDVVWBHSRKHF-WFZCBACDSA-N
rxn:2:79556:84288,Cc1cc(C)c(C#CCCNC2CCCC3(CCC[C@H](F)C3)C2)cc1C,YMUVWRNUVZWYNQ-BOMBAVFCSA-N
rxn:2:79973:82818,COC1COc2cc(C)ccc2C1NCC1CCC(COC2CCCC(C)C2)O1,TVLJMMVCJCOFCR-UHFFFAOYSA-N
rxn:2:81827:101298,CCC(C)C1CCC(NCCN2CCC[C@@H](N(C)C)C2)C1,JKNKSKNBVLVKMZ-VHYNJHTPSA-N
rxn:2:81827:131816,CCCN1CCCC(NCCN2CCC[C@@H](N(C)C)C2)C1,JKFRQVSFEWLFGR-ZYMOGRSISA-N
rxn:2:81827:137311,CCC1CC(C)CCC1NCCN1CCC[C@@H](N(C)C)C1,OGOFLILRHDSFAJ-QQQDYKAYSA-N
rxn:2:82047:140271,CCC(N[C@H]1CC[C@H](CN(C)C)CC1)C1CCCN(CC(C)C)C1,QARODPNVWHWTSX-NEBFTCOFSA-N
rxn:2:82818:84033,COC1COc2c(C)cccc2C1NCC1CCC(COC2CCCC(C)C2)O1,WUMLSTKSELKRCT-UHFFFAOYSA-N
rxn:2:83204:91251,Cc1cncc(C)c1NC1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C,VUIJJMDRNPNSFU-PMKPYRRCSA-N
rxn:2:83804:90007,Cc1ccc(C)c(CC2CC(C)CCC2NCc2nn(C3CCCN(C)C3)c3c2C2CC2C3)c1,CKMVTCHVLVAMDT-UHFFFAOYSA-N
rxn:2:83848:130975,CN1CCCCC1CNc1nc(N(C)C2C3CC4CC(C3)CC2C4)no1,CIXXHPSUEKTJGD-UHFFFAOYSA-N
rxn:2:84033:82818,COC1COc2c(C)cccc2C1NCC1CCC(COC2CCCC(C)C2)O1,WUMLSTKSELKRCT-UHFFFAOYSA-N
rxn:2:84033:95668,COC1COc2c(C)cccc2C1NCC1CCC(COC2CCCCC2C)O1,LTQYJDZPLWUFBQ-UHFFFAOYSA-N
rxn:2:84358:139821,COc1cc2sc(C)nc2cc1NC1CCCCC1CN1CCOC2CCCC21,KONNGCJWITZNRB-UHFFFAOYSA-N
rxn:2:85154:98787,COC1COCCC1CNC1CCCCC1CCc1ccc2c(c1)OCO2,ATBWXPDRBVZEFV-UHFFFAOYSA-N
rxn:2:85514:114038,Cc1cn(CC2CC(CC(C)C)C2)nc1NC1CC2CN(C)CC2C1,KXABSKVMFGBMRN-UHFFFAOYSA-N
rxn:2:85659:120148,CCC(NC1(CCN(C)C)CC1)C1CCN(CC)CC1,ADDNXTUWKCYRST-UHFFFAOYSA-N
rxn:2:85997:96779,Cc1nc(C(CNC2CCN(C3CCCCC3C)CC2)N(C)C)co1,AHPLARDAVREGKA-UHFFFAOYSA-N
rxn:2:86746:115567,COC1COc2ccccc2C1NCC1CCC(COC2CCOCC2)O1,BVJWQUDDLIAMFL-UHFFFAOYSA-N
rxn:2:86746:117932,CN1CCC2C(C1)c1ccccc1C2NCC1CCC(COC2CCOCC2)O1,AZVCWWRKHNNBTC-UHFFFAOYSA-N
rxn:2:86862:106977,COCC1CC(NCC#Cc2ccc(CN3CCOCC3C)cc2)CCO1,VUSCYZIPGDBVMU-UHFFFAOYSA-N
rxn:2:87255:128741,CN1CC(CCCNC2CCC(CC3CCOC3)CC2)C1,TVUDXCDCDLKHCA-UHFFFAOYSA-N
rxn:2:87687:94913,CCN1CCCCCC1C1CCCCC1NCc1cccc(C#CC2CC2)c1,ILNHFLWLFFGFKT-UHFFFAOYSA-N
rxn:2:87728:135180,CC(C)N(C)[C@H]1CCCN(CCNC2CC(CN(C)C)C2)C1,QGFWCBZLAUKLDQ-ABHNRTSZSA-N
rxn:2:87728:139033,CN(C)CC1CC(NCC#CCN2CCCC(F)C2)C1,AAKLRDDZERFAQJ-UHFFFAOYSA-N
rxn:2:89318:123131,CCN(CCNC1CCC(C)(N(C)C)CC1)[C@@H]1CCCN(C)C1,CFDMHGZPFYELEQ-JLAWEPINSA-N
rxn:2:89363:111305,CC1CN(CCCNC2CC3(C2)CN(C)C3)CCCO1,XLRQTBFDIYZMRC-UHFFFAOYSA-N
rxn:2:91160:136745,CN(C)CCN(C)C1CCC(NCC2CC3CCCCN3C2)CC1,ZYFSAHMUNIJSOE-UHFFFAOYSA-N
rxn:2:91323:166495,COc1cc(OC)cc(C(NCC2COCCOCCOCCOCCO2)c2ccc(C)o2)c1,HRFCUFZEIKEQSV-UHFFFAOYSA-N
rxn:2:91402:132988,CC1CCCCC1N(C)Cc1cc(CNC2CCCC(N(C)C)CC2)no1,TXNGGJSWWGPUOU-UHFFFAOYSA-N
rxn:2:93066:96455,CCC1CCCC(CNCCC#CCN2CCC2)N1C,JQBUUSDNCRUVEE-UHFFFAOYSA-N
rxn:2:93175:128038,CN(CCNC1CCN(C2CC2)CC1F)CC1CCCN1C,LYFFUFXHSAPLAI-UHFFFAOYSA-N
rxn:2:94145:142076,CCCCCCC1CCCC1NC[C@@H]1CCCC[C@@H]1N(C)C,PSYHLYJUSNVULA-PCODVIEZSA-N
rxn:2:95040:133359,CCC(NCCN(C)C1CCCCC1N(C)C)C1CCCC1,IBMOZVOUNUAYGY-UHFFFAOYSA-N
rxn:2:95068:98389,CC1CN(CCNC2CCOC(C3CC3)C2)CCN1C,KHMTZOGUPGFNQG-UHFFFAOYSA-N
rxn:2:95134:130975,CCN1C(CNCC2CCCCN2C)CCCC1C(C)C,UBBKMAPJOSSPME-UHFFFAOYSA-N
rxn:2:95668:84033,COC1COc2c(C)cccc2C1NCC1CCC(COC2CCCCC2C)O1,LTQYJDZPLWUFBQ-UHFFFAOYSA-N
rxn:2:95740:118665,CO[C@@H]1C[C@H]2CC(NCc3cc(C4CCOCC4)n(C)c3C)C[C@H]2C1,MPCPOKSGWMPOHR-WLWFCRAWSA-N
rxn:2:96455:129705,CCC1CCCC(CNc2ccc(N3CCC4CCCCC4C3)cn2)N1C,CSJZHGUEOKBCHS-UHFFFAOYSA-N
rxn:2:98219:140271,CCC(N[C@H]1CC[C@@H](CN(C)C)CC1)C1CCCN(CC(C)C)C1,QARODPNVWHWTSX-NHFBTNOQSA-N
rxn:2:98389:95068,CC1CN(CCNC2CCOC(C3CC3)C2)CCN1C,KHMTZOGUPGFNQG-UHFFFAOYSA-N
rxn:2:98726:104496,Cc1ccc(OC2CCCCC2N(C)C)c(NC2CCC3(CC2)OC[C@H](F)[C@@H]3F)c1,HUWJDXUEAQIPKT-YUYIFLELSA-N
rxn:2:98951:128740,COc1ccc(C)cc1CCC(C)NC1(CC2CCOCC2)CCC(C)CC1,RRPDSAJPYZRRAK-UHFFFAOYSA-N
rxn:2:98982:103647,CCCC(NCC1CCCC1N(C)C)C1CCN(CC)CC1,UFELZYDOJATSDM-UHFFFAOYSA-N
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E48018EBE1458EBA_DFCC535C730521A5_6026_UN,FC1=C(C=CC(=C1)C2OCCO2)[S](=O)(=O)NC4=CC3=C(N=C(N(C)C)C=C3)C=C4,JQRQJDZTTSKAFM-UHFFFAOYSA-N
E4AFFFD8C0B41068_8189666E1D36902D_6035_UN,COC2CC(OC1=C(C(C)C)C=C(C(=C1)C)Cl)C23CCC3,KPEYDCAWQYWMEB-UHFFFAOYSA-N
E4DFD97CB98EA76C_EBC66A225F828497_6039_UN,CC2=C1OCC[C@@H](C1=CC=C2)OCC3=NO[C@@H]4CCCC[C@H]34,MAECIAKKXMOIJX-XOKHGSTOSA-N
E55AC664E9EE76FD_5564FD0D7035F4DD_6026_UN,CCCC1=CC=C(S1)[S](=O)(=O)NC2=CC(=C(C=C2)[N](=O)=O)I,NPGFCXWGWFHFQR-UHFFFAOYSA-N
E612A42615C17845_7F1900513CE072E1_6041_UN,COCC1=C(C=CC(=C1)[N](=O)=O)NC2=C(C=C(OCC)C=C2)F,WUSZUKSIXDKBSS-UHFFFAOYSA-N
E64AA9B1973289D9_B007E466116F5132_6039_UN,CC3(C)[C@@H](OCC2CC1COCCC1O2)C[C@H]3OC4=CC=CC=C4,ZDCHTANPBWEUTE-FTTUQPCTSA-N
EA32115A7946FE83_9AF2A8D43D85FDC4_7022_DP,C2(=C(C=C1C=CC=CC1=C2)Cl)NC34CCNC3CCCCC4,YLFGQBZJXQEWJF-UHFFFAOYSA-N
EC9CA8A07813132B_7CA181751B81AA1D_6041_UN,COC1=CC(=C(C=C1)[N](=O)=O)NCC2=CC(=C(OCC)C=C2)F,ZLPRFQHMSUNZOE-UHFFFAOYSA-N
EC9CA8A07813132B_AE947D6CD7C87D6E_6041_UN,COC1=CC(=C(C=C1)[N](=O)=O)NCC2=CC(=C(OCC)C=C2)F,ZLPRFQHMSUNZOE-UHFFFAOYSA-N
EC9CA8A07813132B_BD2759EE2FA6F01F_6041_UN,COC1=CC(=C(C=C1)[N](=O)=O)NCC2=CC(=C(OCC)C=C2)F,ZLPRFQHMSUNZOE-UHFFFAOYSA-N
EF1AD8273F466230_E990A3B1EA95B680_7022_UN,COC1=CC(=CC(=C1)OC)NCCC2=CC(=C(C=C2)Cl)[N](=O)=O,LMSLDOLPUSCCTR-UHFFFAOYSA-N
F081CE7931A6FB94_80BB2256F83152C8_6041_UN,COC1=CC(=C(C=C1)[N](=O)=O)NCCC2=C(C=CC(=C2)F)F,GIPJKCAGYIJXGM-UHFFFAOYSA-N
F1875D863106E644_47C2226C3B59DEEF_6026_UN,CCCC1=CC=C(S1)[S](=O)(=O)NC2=C(C=C(C=C2)[N](=O)=O)Cl,MYEUFUGSIGKKLW-UHFFFAOYSA-N
F1B08A234BA647A8_75014F2A8E8509FE_6029_UN,N(C1=C(C=C(C=C1F)F)C2=CC=CC=C2)[S](C3=C(C=CC(=C3)OC)CBr)(=O)=O,QFACPENEGPFCKD-UHFFFAOYSA-N
F241956ECEC1DC9F_F5BCDE97F8538ED6_6038_UN,S(C1=CC2=C(C=C1)OCC2)C(=O)C3=C[NH]C4=C3C=C(C=C4)[N](=O)=O,VHLSTYLAWJKYCA-UHFFFAOYSA-N
F442EFAF934BB32A_50FA2B98D64BEA17_6034_UN,CC1=CC2=C(C=C1)N(C(=N2)C3NCCC3)CC4(CNC)CC4,CUANVIYORCBRHH-UHFFFAOYSA-N
F49E6C840DB66F35_85347F846F70A82C_6035_UN,O(C3CNC2=C1C=CC=CC1=CC=C2C3)C5=CC=C4[NH]C=CC4=C5N,VFFGJASAOGBMQC-UHFFFAOYSA-N
F6341252652B192C_E27FCDDEDA02CBCC_6026_UN,ClC1=CC(=C(C=C1)[S](=O)(=O)NCCC2=C(C=CC(=C2)OC)Br)I,OZVKVDPFNJCJHS-UHFFFAOYSA-N
F6BF6ADB982C4368_2AA86774572C298B_6029_UN,N(C1=CC2=C(C=C1)C=CS2)[S](C3=CC4=C(C=C3)C(=C)CC4)(=O)=O,JYULLHGKBMNKTD-UHFFFAOYSA-N
F6EA1F5A09B0243A_89A2DF891AA0ECBA_6034_DP,COC1=CC2=C(C=C1)[N](C=C2C3=CCNCC3)CC4(N)CCCNC4,IRXJMIMUAGVWAC-UHFFFAOYSA-N
F823736E27C2EDBE_0EBFAC7BEF519379_6039_UN,O(CC1=C(C=CC=C1)C2CCC2)CC4COC3(CCCCC3)O4,MESZOKFOHOORLY-UHFFFAOYSA-N
F9D91F0029718446_18F32D4DF86780AB_6041_UN,COC1=CC(=C(C=C1)[N](=O)=O)NC3=C(OC2=CC=CC(=C2)N(C)C)C=CC(=C3)C,XBWZSKBJRPPKOD-UHFFFAOYSA-N
F9D91F0029718446_CAC6D154342E57D8_6041_UN,COC1=CC(=C(C=C1)[N](=O)=O)NC3=C(OC2=CC=CC(=C2)N(C)C)C=CC(=C3)C,XBWZSKBJRPPKOD-UHFFFAOYSA-N
F9D91F0029718446_D975F5D6CC40DAA9_6041_UN,COC1=CC(=C(C=C1)[N](=O)=O)NC3=C(OC2=CC=CC(=C2)N(C)C)C=CC(=C3)C,XBWZSKBJRPPKOD-UHFFFAOYSA-N
FA7DAE1C5D4ED911_27A07A6BC4D6E373_6039_UN,O(CCCN2CC1(COC1)C2)CC(OC)C3CCOC3,QWTIJNPZZYQVSO-UHFFFAOYSA-N
FB10C043E623BB7C_D6B4CDA5F4871E53_7022_DP,C1(=C(C2=C(C=C1)C=CC=C2)F)N[C@@]34CCN[C@@H]3CCC4,TZVJSKHLHXWEEY-WBVHZDCISA-N
FC4725FA968FCCFE_0AD3CCC19EB4842D_6039_UN,O(C2CC1(CC1)C2)CC3=CSC(=N3)C4=CC=C(C(C)C)C=C4,BBLGOMMZMIYKKF-UHFFFAOYSA-N
FC8FA1FA9DCC5C6B_01470CF9C0827463_6039_DP,N4CCC3(CC(OCC1=CC=C(C=C1)C2=CSC=C2)CO3)CC4,JMRFPRVUFPWIQT-UHFFFAOYSA-N
FD8E8A04CF2FA84D_37D1011CE7AD5E6A_6026_UN,ClC1=C(C=C(C=C1)[S](=O)(=O)NCCC2=C(C=CC(=C2)OC)Br)Cl,VGEFMCFNSNXEHF-UHFFFAOYSA-N
FF245FBABD644F01_B6FB599CA854A303_6026_UN,CC1=CC=C(S1)[S](=O)(=O)NC2=CC(=C(C=C2)Cl)CN(C)C,GIAVREWSDQEEPG-UHFFFAOYSA-N
FFC40EFBAE751177_17C3867BAD9DDF65_6026_UN,ClC1=C(C=C(C=C1)[S](=O)(=O)N(C)CC2=C(C=CC(=C2)OC)Br)Cl,MBFQJZGPTPVSEV-UHFFFAOYSA-N
rxn:1:56221:9271,CC1CC(O)(c2ccccc2)C(C)CN1C(C)(C)c1cn(CC2CC2c2ccccc2S(=O)(=O)O)nn1,VPTJMDYBHFCYGD-UHFFFAOYSA-N
rxn:1:56303:9271,CC1CC(O)(c2ccccc2)C(C)CN1C(C)(C)c1cn(CC2CC2c2ccccc2S(N)(=O)=O)nn1,NYHSZAIZZXILKS-UHFFFAOYSA-N
rxn:1:61916:6232,C[C@@]12C=CCC1C1CC[C@H]3C[C@@H](n4cc(-c5cc(NC6CC6)ncn5)nn4)CC[C@]3(C)C1CC2,KPHAMLQEBFZJIJ-FEOFZWSVSA-N
rxn:2:100311:168980,COCOc1ccc(C)cc1-c1cccc2c1CCCC2NCC1CC2(CCOCC2)O1,MYBGBGSMJRXIRE-UHFFFAOYSA-N
rxn:2:103033:71368,CCC(Nc1cc(CN(C)C)nn1C)C1CCCCN1C1CCCC1,ACLQTVXSNYQUEX-UHFFFAOYSA-N
rxn:2:103305:158038,COCOc1ccc(C)cc1-c1cccc2c1C(NCC1(N3CCOCC3)CCC1)CO2,KYCXLYVKZQQUCM-UHFFFAOYSA-N
rxn:2:103518:77928,COCOc1cc2c(cc1C(C)NCC1(c3ccc4c(c3)OCCO4)CCCCC1)CCO2,WPOXCRYRWLXLQX-UHFFFAOYSA-N
rxn:2:104771:104550,Cc1ccc(C)c(CC2CCCN2CCNC2CC3CCCN3C(C)(C)C2)c1,HHIIZGCWNHSXNM-UHFFFAOYSA-N
rxn:2:104845:108398,COC1(CNC(COCC2CCOCC2)c2ccn(C)c2)CCOC1,AOVCSNCPIMGYRM-UHFFFAOYSA-N
rxn:2:104916:77928,CCC(CCNC(C)c1cc2c(cc1OCOC)OCC2)c1ccc2c(c1)OCCCO2,KNFBHFOFUZDKAG-UHFFFAOYSA-N
rxn:2:106086:122103,COC1(CCNC(c2cccc(CN3CCOCC3)c2)C2CCCC2)COC1,JXVSTUWCAGSSKY-UHFFFAOYSA-N
rxn:2:107367:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCCC1CC2(CCC2)CCO1,ZLCQGYCZBIOMOR-UHFFFAOYSA-N
rxn:2:108023:168980,COCOc1ccc(C)cc1-c1cccc2c1CCCC2NCC1CCC2(CCOCC2)O1,UJPPEGPHRNZVDV-UHFFFAOYSA-N
rxn:2:108398:104845,COC1(CNC(COCC2CCOCC2)c2ccn(C)c2)CCOC1,AOVCSNCPIMGYRM-UHFFFAOYSA-N
rxn:2:108398:122103,COC1(CCNC(COCC2CCOCC2)c2ccn(C)c2)COC1,CPJZUMLBZTVAAY-UHFFFAOYSA-N
rxn:2:115322:134293,CCN1CC2(C1)CN(Cc1ccc(NCC(OC)C3CCOC3)cc1)C2,ZDLRWUPYUJTMHL-UHFFFAOYSA-N
rxn:2:115418:122376,CCN1CC[C@@H](NC2CCCCCC2N(C)Cc2ccccc2C)[C@@H](F)C1,HCWAFXILYOGKDP-SCUZDCGXSA-N
rxn:2:115474:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCCC1COCC2(CCC2)O1,RBZZIDIZZUABIK-UHFFFAOYSA-N
rxn:2:115474:168980,COCOc1ccc(C)cc1-c1cccc2c1CCCC2NCCC1COCC2(CCC2)O1,PWCOQDMHEJVCOB-UHFFFAOYSA-N
rxn:2:118074:68597,COC1CCC2(CC1)CC(NCC#Cc1ccc(CC(C)C)cc1)CCO2,CUDCVHGZTIRAEJ-UHFFFAOYSA-N
rxn:2:118483:73183,COC1COCCC1NCC#Cc1csc(CN2CCCC(C)C2)c1,UPMXYFRWPLDPCT-UHFFFAOYSA-N
rxn:2:122103:108398,COC1(CCNC(COCC2CCOCC2)c2ccn(C)c2)COC1,CPJZUMLBZTVAAY-UHFFFAOYSA-N
rxn:2:122201:122211,COC1(CCNC(COC2CCOCC2)c2ccc(C)s2)CCCC1,BTOLYBGBQQKJKW-UHFFFAOYSA-N
rxn:2:122211:122201,COC1(CCNC(COC2CCOCC2)c2ccc(C)s2)CCCC1,BTOLYBGBQQKJKW-UHFFFAOYSA-N
rxn:2:122433:122201,COC1(CNC(COC2CCOCC2)c2ccc(C)s2)CCOCC1,FNDWUZFKCAKEOW-UHFFFAOYSA-N
rxn:2:123821:77928,COCOc1cc2c(cc1C(C)NCC1(c3ccc4c(c3)OCCO4)CCCC1)CCO2,HKVJWELJSDAJEO-UHFFFAOYSA-N
rxn:2:124108:122201,COCN1CCC(CNC(COC2CCOCC2)c2ccc(C)s2)CC1,YNYYMCSZJNLZOT-UHFFFAOYSA-N
rxn:2:125768:77928,COCOc1cc2c(cc1C(C)NCC1(c3ccc4c(c3)OCO4)CCCCC1)CCO2,QDZMHXPPILPPBL-UHFFFAOYSA-N
rxn:2:128282:168980,COCOc1ccc(C)cc1-c1cccc2c1CCCC2NCC1CCCC2(CCOCC2)O1,SZMHUYCLQHHTIH-UHFFFAOYSA-N
rxn:2:128361:168980,COCOc1ccc(C)cc1-c1cccc2c1CCCC2NCC1CCC2(CCOCC2)CO1,DYZSESLNVPCRQH-UHFFFAOYSA-N
rxn:2:128918:134140,COc1ccc2c(c1)CCC(OCC1CC1)C2NC(c1ccc2c(c1)CCCO2)C1COCCO1,NYTJTOPVLDJNLX-UHFFFAOYSA-N
rxn:2:129899:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCC1CC2(CCCCC2)O1,NXKOVRWGGCXJAP-UHFFFAOYSA-N
rxn:2:130782:168980,COCOc1ccc(C)cc1-c1cccc2c1CCCC2NCCC1COC2(CCC2)CO1,HURLAGSSCAVYTR-UHFFFAOYSA-N
rxn:2:133165:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCC1CC2(CCC2)CCO1,OVODNELSUDYCKL-UHFFFAOYSA-N
rxn:2:133359:72787,COc1ccc(C(NCCN(C)C2CCCCC2N(C)C)C2CCC2)cc1,OHOVSBSRLBOSEA-UHFFFAOYSA-N
rxn:2:133511:73183,COC1COCCC1NCC#Cc1csc(CN2CCC(C)CC2)c1,HGXGPKUGTMHLQQ-UHFFFAOYSA-N
rxn:2:135300:133317,COCC(CC1CCOCC1)NCCC1CC1c1ccc2c(c1)OCCCO2,KJCZOGGIBMLCJA-UHFFFAOYSA-N
rxn:2:136970:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCC1CC2(CCOCC2)CO1,XELZCUMDARGFPP-UHFFFAOYSA-N
rxn:2:136970:168980,COCOc1ccc(C)cc1-c1cccc2c1CCCC2NCC1CC2(CCOCC2)CO1,IHLJQZWTPYQMPT-UHFFFAOYSA-N
rxn:2:137176:68597,COC1CCC2(CC1)CC(N[C@@H](C)c1ccc(O[Si](C)(C)C)cc1)CCO2,OBGSLZONKSTUJQ-WBCAQBSWSA-N
rxn:2:137284:139945,COc1cc2c(cc1CNC(CCN1CCOCC1)c1ccc3c(c1)CCCC3)OCCO2,KLCGLSUDTDKMRA-UHFFFAOYSA-N
rxn:2:67342:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCC1CC2(CCOC2)CO1,YDVQRILYVMIJFP-UHFFFAOYSA-N
rxn:2:67851:86625,COC(CCNC1CCC(Cc2ccc3c(c2)CCCS3)CC1)c1ccc2c(c1)OCCCO2,LKPHEJQQBDETTQ-UHFFFAOYSA-N
rxn:2:68045:168980,COCOc1ccc(C)cc1-c1cccc2c1CCCC2NCC1CC2(CCCCCC2)O1,OCCOXBAIRMRPON-UHFFFAOYSA-N
rxn:2:68597:111863,COC1CCC2(CC1)CC(NCCC#Cc1cc(C)cc(C)c1)CCO2,YESCUJDRLZTKKE-UHFFFAOYSA-N
rxn:2:68597:118074,COC1CCC2(CC1)CC(NCC#Cc1ccc(CC(C)C)cc1)CCO2,CUDCVHGZTIRAEJ-UHFFFAOYSA-N
rxn:2:68597:137176,COC1CCC2(CC1)CC(N[C@@H](C)c1ccc(O[Si](C)(C)C)cc1)CCO2,OBGSLZONKSTUJQ-WBCAQBSWSA-N
rxn:2:70300:94795,CC1(CCNC2CCCC2CN2CCOC3CCCCC32)CC1,IVNRFEKRKUCIQF-UHFFFAOYSA-N
rxn:2:71368:103033,CCC(Nc1cc(CN(C)C)nn1C)C1CCCCN1C1CCCC1,ACLQTVXSNYQUEX-UHFFFAOYSA-N
rxn:2:71408:86625,COC(CCNC1CCCc2c(OCC3CCCC3)cccc21)c1ccc2c(c1)OCCCO2,ZHJZXVCFTAWEKH-UHFFFAOYSA-N
rxn:2:72787:133359,COc1ccc(C(NCCN(C)C2CCCCC2N(C)C)C2CCC2)cc1,OHOVSBSRLBOSEA-UHFFFAOYSA-N
rxn:2:72986:92129,COc1cc(CNC(CCN2CCCCC2)c2ccc3c(c2)CCC3)cc2c1OCCO2,ULOGHIGEVFPNMB-UHFFFAOYSA-N
rxn:2:73183:118483,COC1COCCC1NCC#Cc1csc(CN2CCCC(C)C2)c1,UPMXYFRWPLDPCT-UHFFFAOYSA-N
rxn:2:73183:133511,COC1COCCC1NCC#Cc1csc(CN2CCC(C)CC2)c1,HGXGPKUGTMHLQQ-UHFFFAOYSA-N
rxn:2:74436:128544,COC1(CNC2CCCC2CCc2ccc3c(c2)OCCO3)CCSCC1,FRVXMVMXSATNNS-UHFFFAOYSA-N
rxn:2:75001:98701,CC1CCc2nn(C3CCCCN3C)c(NC3CC4CC3N(C)C4)c21,AMQGEKQLPQETCB-UHFFFAOYSA-N
rxn:2:75288:86625,COC(CCNC1CCN(c2ccc3c(c2)CCC3)CC1)c1ccc2c(c1)OCCCO2,DXEDBEIJBHAXID-UHFFFAOYSA-N
rxn:2:76212:88818,CCC(CNC1CCCC1COCOC)C1(c2ccc3c(c2)OCO3)COC1,HBOKGHLHMFTUCC-UHFFFAOYSA-N
rxn:2:76780:108398,COC(C)(CNC(COCC1CCOCC1)c1ccn(C)c1)C1CCCO1,PCNZFAKIRKADFY-UHFFFAOYSA-N
rxn:2:76780:122201,COC(C)(CNC(COC1CCOCC1)c1ccc(C)s1)C1CCCO1,AIBZWGXCBCOCSO-UHFFFAOYSA-N
rxn:2:76828:86625,COC(CCNC(C)c1ccc(OC2CCCCC2)cc1)c1ccc2c(c1)OCCCO2,UZUBONZODHSOID-UHFFFAOYSA-N
rxn:2:77349:110292,CCC(CN(C)C1CCCN(C)C1)NOC[C@@H]1[C@@H]2CCC#CCC[C@@H]21,QRQDMYGNYWVEHM-ZHLPAPNQSA-N
rxn:2:77928:103518,COCOc1cc2c(cc1C(C)NCC1(c3ccc4c(c3)OCCO4)CCCCC1)CCO2,WPOXCRYRWLXLQX-UHFFFAOYSA-N
rxn:2:77928:104916,CCC(CCNC(C)c1cc2c(cc1OCOC)OCC2)c1ccc2c(c1)OCCCO2,KNFBHFOFUZDKAG-UHFFFAOYSA-N
rxn:2:77928:123821,COCOc1cc2c(cc1C(C)NCC1(c3ccc4c(c3)OCCO4)CCCC1)CCO2,HKVJWELJSDAJEO-UHFFFAOYSA-N
rxn:2:77928:125768,COCOc1cc2c(cc1C(C)NCC1(c3ccc4c(c3)OCO4)CCCCC1)CCO2,QDZMHXPPILPPBL-UHFFFAOYSA-N
rxn:2:78620:121779,COC1(CNC(COC2CCC(C)CC2)c2ccn(C)c2)COCCOC1,RMAUKGGKLCKCHF-UHFFFAOYSA-N
rxn:2:79084:83292,CC1CC2C(CC1N[C@@H]1CCCC[C@@H]1N(C)C)[C@H]1CC[C@@H]2C1,QLOAOZYZAAFJKK-FNHHRKGPSA-N
rxn:2:79336:86625,COC(CCNC1CCCc2c(OCC3CCCCC3)cccc21)c1ccc2c(c1)OCCCO2,HBGWPEKIHVQKCP-UHFFFAOYSA-N
rxn:2:81189:108398,COC(CNC(COCC1CCOCC1)c1ccn(C)c1)C1CCCO1,YSYTYIFUYVZEOA-UHFFFAOYSA-N
rxn:2:82513:132904,COCc1ccc(CNC2CCN(CCCN(C)C)C3CCCCC23)o1,KNROKEVLKLKSEN-UHFFFAOYSA-N
rxn:2:83292:133251,CCN1C2CCC(N[C@@H]3CCCC[C@@H]3N(C)C)C1CC2,MLZVRDXHEIFSCZ-FPLXTJHRSA-N
rxn:2:83292:79084,CC1CC2C(CC1N[C@@H]1CCCC[C@@H]1N(C)C)[C@H]1CC[C@@H]2C1,QLOAOZYZAAFJKK-FNHHRKGPSA-N
rxn:2:83848:132668,CN1CCCC1CNc1nc(N(C)C2C3CC4CC(C3)CC2C4)no1,JSOMOHAVXDMKGT-UHFFFAOYSA-N
rxn:2:85963:169651,COc1cc2c(cc1-c1cccc(OC3CC3)c1)CCC2NCC(OC)C1CCC(C)O1,FWYPRQFTQCMCPN-UHFFFAOYSA-N
rxn:2:85963:170418,COc1cc2c(cc1-c1ccc(OC3CC3)cc1)CCC2NCC(OC)C1CCC(C)O1,UVFQQJORZLYNFT-UHFFFAOYSA-N
rxn:2:86625:101891,COC(CCNC1CCCc2cc(N3CCCCC3)ccc21)c1ccc2c(c1)OCCCO2,NTRLSCJJDVTXGP-UHFFFAOYSA-N
rxn:2:86625:102766,COC(CCNC1CCc2cc(OCC3CCC3)ccc21)c1ccc2c(c1)OCCCO2,SXJLJDQPZPGOAC-UHFFFAOYSA-N
rxn:2:86625:116158,COC(CCNC1CCc2cc(OCC3CCOCC3)ccc21)c1ccc2c(c1)OCCCO2,WEZPDVSVXWFLAW-UHFFFAOYSA-N
rxn:2:86625:119935,COC(CCNC1CCCc2cc(OCC3CC3)ccc21)c1ccc2c(c1)OCCCO2,LMTZHIUYSXXSFV-UHFFFAOYSA-N
rxn:2:86625:123900,COC(CCNC1CCCN(C2CC2)CC1)c1ccc2c(c1)OCCCO2,ANSCTRLAXWKNPV-UHFFFAOYSA-N
rxn:2:86625:125894,COC(CCNC1CCC(c2ccc3c(c2)CCCO3)CC1)c1ccc2c(c1)OCCCO2,XUQLXUKDESZDKX-UHFFFAOYSA-N
rxn:2:86625:129843,COC(CCNC1CCCc2cc(N3CCCC3)ccc21)c1ccc2c(c1)OCCCO2,XOGUZCNFJWSOHE-UHFFFAOYSA-N
rxn:2:86625:131804,COC(CCNC1CCCc2ccc(OCC3CC3)cc21)c1ccc2c(c1)OCCCO2,OXSCDGOFHUJKQS-UHFFFAOYSA-N
rxn:2:86625:135092,COC(CCNC1CCCc2c(OCC3CC3)cccc21)c1ccc2c(c1)OCCCO2,FZAWULOBCPUQMQ-UHFFFAOYSA-N
rxn:2:86625:135714,COC(CCNC1CCc2cc(N3CCCCC3)ccc21)c1ccc2c(c1)OCCCO2,OASXIKFBEMMZIS-UHFFFAOYSA-N
rxn:2:86625:150555,COC(CCNC1CCCCC1Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccc2c(c1)OCCCO2,ARMFCSKCYOWTPF-UHFFFAOYSA-N
rxn:2:86625:172859,COC(CCNC1CCCc2ccc(-c3ccc4c(c3)OCCCO4)cc21)c1ccc2c(c1)OCCCO2,USWVUFYQQSNIJR-UHFFFAOYSA-N
rxn:2:86625:67851,COC(CCNC1CCC(Cc2ccc3c(c2)CCCS3)CC1)c1ccc2c(c1)OCCCO2,LKPHEJQQBDETTQ-UHFFFAOYSA-N
rxn:2:86625:71408,COC(CCNC1CCCc2c(OCC3CCCC3)cccc21)c1ccc2c(c1)OCCCO2,ZHJZXVCFTAWEKH-UHFFFAOYSA-N
rxn:2:86625:75288,COC(CCNC1CCN(c2ccc3c(c2)CCC3)CC1)c1ccc2c(c1)OCCCO2,DXEDBEIJBHAXID-UHFFFAOYSA-N
rxn:2:86625:83993,COC(CCNC1CCCc2ccc(OCC3CCC3)cc21)c1ccc2c(c1)OCCCO2,MVYVBIXPFCNYSA-UHFFFAOYSA-N
rxn:2:86625:86916,COC(CCNC1CCC(c2ccc3c(c2)CCCC3)CC1)c1ccc2c(c1)OCCCO2,WHHKACBICSHBPD-UHFFFAOYSA-N
rxn:2:86625:91384,COC(CCNC1CCC(Cc2ccc3c(c2)CCCC3)CC1)c1ccc2c(c1)OCCCO2,QUUGNHPIJPZAEC-UHFFFAOYSA-N
rxn:2:86625:93692,COC(CCNC1CCCc2ccc(OCC3CCCC3)cc21)c1ccc2c(c1)OCCCO2,YPTJUBMSRWHFGU-UHFFFAOYSA-N
rxn:2:86625:97690,COC(CCNC1CCc2ccc(OCC3CCC3)cc21)c1ccc2c(c1)OCCCO2,HNTKJTOMACZANL-UHFFFAOYSA-N
rxn:2:86651:108398,COC1(CNC(COCC2CCOCC2)c2ccn(C)c2)CCCOC1,STFSCWWNPCIEKE-UHFFFAOYSA-N
rxn:2:89326:111744,CC(CCN1CCCCCC1)N[C@H]1[C@@H]2C[C@H]1CN(C)C2,WLRBXALXHBPYAY-XIRIYYJZSA-N
rxn:2:91487:134346,COCOC1CCCC1NC(C)(C)C1(c2ccc3c(c2)CCO3)COC1,PSCPLELCAIJZAI-UHFFFAOYSA-N
rxn:2:92289:158038,COCOc1ccc(C)cc1-c1cccc2c1C(NCC1(N3CCCC3)CCOCC1)CO2,ZZQXWUXEXDSFFI-UHFFFAOYSA-N
rxn:2:93738:99752,COC1(c2ccccc2)CC(NCC2CSCCN2CCC2COC2)C1,BYMFRPRLIHMTQV-UHFFFAOYSA-N
rxn:2:98701:75001,CC1CCc2nn(C3CCCCN3C)c(NC3CC4CC3N(C)C4)c21,AMQGEKQLPQETCB-UHFFFAOYSA-N
rxn:2:99752:93738,COC1(c2ccccc2)CC(NCC2CSCCN2CCC2COC2)C1,BYMFRPRLIHMTQV-UHFFFAOYSA-N
013E9BEACCB60088_C35856E39CA73292_6041_UN,COC1=CC(=C(C=C1)NC3=CC=C(OC2=CC=C([S](C)(=O)=O)C=C2)C=C3)N=[N]#N,SUPBXNNGKFCYAD-UHFFFAOYSA-N
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rxn:1:41428:14098,Cc1c(-c2cn(CC=Cc3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])nn2)cccc1N(C)C(=O)OC(C)(C)C,JUJVUOQJSUNBEC-UHFFFAOYSA-N
rxn:1:41431:1815,CN1C[C@](C)(O)[C@@](O)(c2cn(CC=Cc3ccc(C(F)(F)F)cc3[N+](=O)[O-])nn2)C[C@H]1c1ccccc1,UQPDFLRBAXTILA-XWGVYQGASA-N
rxn:1:41771:7598,Cc1cc(C)c(C=CCn2cc([C@]3(O)CC[C@@H]4[C@@H]5CCc6cc(OS(=O)(=O)O)ccc6[C@@H]5CC[C@@]43C)nn2)[nH]1,GDKZNQYHEGRXGU-CXNNCOGXSA-N
rxn:1:45496:7598,Cc1cc(Cl)ccc1C=CCCn1cc([C@]2(O)CC[C@@H]3[C@@H]4CCc5cc(OS(=O)(=O)O)ccc5[C@@H]4CC[C@@]32C)nn1,DZWIXRKMGSPQRN-JQLXDTMTSA-N
rxn:1:49306:29587,COC1(OC)CCC2=C(CCC3C2CCC2(C)C3CCC2(O)c2cn([C@@H]3CCCC[C@H]3N3CCC(C)CC3)nn2)C1,HVGJEZGFTLFFBW-IRLNLXEISA-N
rxn:1:51927:1940,CN(Cc1cn([C@H]2CC[C@H](N=C=NCC[N+]3(C)CCOCC3)CC2)nn1)S(C)(=O)=O,LGRYNJOZRODETF-UAPYVXQJSA-N
rxn:1:59757:32243,CN1CC[C@@H](c2cn(CC3CCCN3C(=O)NC3CCCCC3)nn2)[C@](C)(CO)C1,DMIZFDVRVVFMDI-MLLWHUAMSA-N
rxn:1:60154:18141,CN1CCc2nn(C3CCCSC3)c(-c3cn([C@H]4CCN(C(=O)OC(C)(C)C)C[C@H]4O)nn3)c2C1,PPCFNCJBQLMOJV-KCECWRNFSA-N
rxn:1:61916:32612,C[C@@]12C=CCC1C1CC[C@H]3C[C@@H](n4cc(-c5cc(S(F)(F)(F)(F)F)ccc5N)nn4)CC[C@]3(C)C1CC2,BTUMUCAJTRDWRT-QAHWTGJSSA-N
rxn:2:101253:127158,C[Si](C)(C)c1ccc(NC2CCCCCC2N2CCN(C3CC3)CC2)nc1,ZXRAFCVGCTWGFH-UHFFFAOYSA-N
rxn:2:104426:125312,CCN(CC(C)C)CC1CCCC1NC1CCCC(N(C)C)C1,OARAIBBIQSVXCG-UHFFFAOYSA-N
rxn:2:113962:157858,Cc1c(CN(C)C)nn(Cc2ccccc2)c1NC1CCCCCC1N1CCCCCC1,HCYVSTCDRSKHKA-UHFFFAOYSA-N
rxn:2:122039:132800,CCN(CCNC(C)CCCN(C)C)C1CCCCCC1,WOIZHCNJQKCYHH-UHFFFAOYSA-N
rxn:2:122039:82312,CCN(CCNC(C)CCN(C)C)C1CCCCCC1,NDNAPPDHCXREID-UHFFFAOYSA-N
rxn:2:125929:132988,Cc1nn(C)c(NC2CCCC(N(C)C)CC2)c1CN(C)CC1CCC1,RHRLOCFCGJCYBW-UHFFFAOYSA-N
rxn:2:127158:101253,C[Si](C)(C)c1ccc(NC2CCCCCC2N2CCN(C3CC3)CC2)nc1,ZXRAFCVGCTWGFH-UHFFFAOYSA-N
rxn:2:127158:95727,C[Si](C)(C)c1ccc(NC2CCCCC2N2CCN(CC3CC3)CC2)nc1,WKBZIGPMKBEYAA-UHFFFAOYSA-N
rxn:2:132798:94672,CCC(CN(CC)C1CCCCC1)N[C@H]1C[C@@H](N(C)C)C1,KSQXQKNXEIKFGS-DNEXCBDKSA-N
rxn:2:67621:137269,Cc1nc(NC2CCCCCC2CN2CCN(C)CC2)[nH]c1Cc1ccc(N(C)C)cc1,JLKQYENCPHJLIN-UHFFFAOYSA-N
rxn:2:67740:141384,CCN(CC)CC1CC(C)CCC1NC1CCCC(N(C)C)C1,UWUYJVMPSWGLKN-UHFFFAOYSA-N
rxn:2:69184:73921,C[Si](C)(C)C1CC(NCc2cccc(CO[C@H]3CCOC3)n2)C12CCC2,OPXZNWXKBNZBHZ-HDYDNRTBSA-N
rxn:2:69184:75272,C[Si](C)(C)C1CC(NCc2cc(COC3CCCCCC3)on2)C12CCC2,GZMBQYFFTXIVLH-UHFFFAOYSA-N
rxn:2:73196:114037,CCN(CCNC1CCC(C)(C)C(OC)C1)[C@H]1CCN(C)C1,AOIFULCXEUROKT-CGZBRXJRSA-N
rxn:2:73196:141384,CCN(CCNC1CCCC(N(C)C)C1)[C@H]1CCN(C)C1,VSZYKMYDCWIFHK-JCYILVPMSA-N
rxn:2:73725:95928,CCN1CCN(CC2CCCCCC2Nc2ccc3c(c2)nc(N(C)C)n3C)CC1,HHGXLUNEHJWJDX-UHFFFAOYSA-N
rxn:2:74555:94672,CCC(CN(CC)C1CCCCC1)N[C@]1(C)C[C@H](N(C)C)C1,LCKWGHZIUGWAGQ-JLYLLQBASA-N
rxn:2:75272:69184,C[Si](C)(C)C1CC(NCc2cc(COC3CCCCCC3)on2)C12CCC2,GZMBQYFFTXIVLH-UHFFFAOYSA-N
rxn:2:82312:122039,CCN(CCNC(C)CCN(C)C)C1CCCCCC1,NDNAPPDHCXREID-UHFFFAOYSA-N
rxn:2:85458:109871,CSCCC(C)NCCN(C)C1CCC(N(C)C)CC1,VYMQIMMFSVTIGL-UHFFFAOYSA-N
rxn:2:94672:117382,CCC(CN(CC)C1CCCCC1)N[C@H]1C[C@H](N(C)C)C1,KSQXQKNXEIKFGS-CPONINCNSA-N
rxn:2:94672:132798,CCC(CN(CC)C1CCCCC1)N[C@H]1C[C@@H](N(C)C)C1,KSQXQKNXEIKFGS-DNEXCBDKSA-N
rxn:2:95727:127158,C[Si](C)(C)c1ccc(NC2CCCCC2N2CCN(CC3CC3)CC2)nc1,WKBZIGPMKBEYAA-UHFFFAOYSA-N
rxn:2:95928:73725,CCN1CCN(CC2CCCCCC2Nc2ccc3c(c2)nc(N(C)C)n3C)CC1,HHGXLUNEHJWJDX-UHFFFAOYSA-N
rxn:2:99008:94672,CCC(CN(CC)C1CCCCC1)NC(CN(C)C)C1CCCCC1,ZTJCOZSBRRBTKX-UHFFFAOYSA-N
rxn:2:99520:117382,CCC(C)CN(C)CC1CCCCCC1N[C@H]1C[C@H](N(C)C)C1,STHHETFYBVGGDG-BWLNDBGUSA-N
rxn:2:99520:132798,CCC(C)CN(C)CC1CCCCCC1N[C@H]1C[C@@H](N(C)C)C1,STHHETFYBVGGDG-PFNPZRIDSA-N
0183EAD2CB2D344A_8842FE9BCF200A88_7022_UN,C1(=CC(=CS1)F)O[C@@H]6CC5=CC[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC=C3C4=CN=CC=C4)[C@]5(CC6)C,YDHSWSCKZSIGLA-YITCJDPVSA-N
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080B00118537CF6E_7DC295538D3A13C1_6028_UN,N(CC12CCC(CC1)(C(F)(F)F)C2)[S](C5=NC3=C(C=CC=C3)C6=NC4=C(C=CC=C4)[N]56)(=O)=O,WXYSYBZPKHBDOI-UHFFFAOYSA-N
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rxn:1:43524:35381,CC[C@H]1COCCN1C(=O)c1ccc(-c2cn(CC#Cc3ccc([N+](=O)[O-])cc3C(=O)O)nn2)cc1Cl,OCAASDUZJBQCEC-SFHVURJKSA-N
rxn:1:49310:19479,COc1cc(Cn2cc(-c3cn([C@H]4CCCC[C@H]4N4CCCN(C(=O)OC(C)(C)C)CC4)nn3)cn2)ccc1[N+](=O)[O-],ZYOLATWGTQJBJR-RPBOFIJWSA-N
rxn:1:49339:2936,Cc1ccc(F)c(-c2cn([C@H]3CCC[C@H]3N3CCCN(C(=O)OC(C)(C)C)CC3)nn2)c1F,AFALWKYTOUMNKH-UXHICEINSA-N
rxn:1:52851:32108,COc1cc(C)c2c(c1)CCC1C2CCC2(C)C1CC[C@@]2(O)c1cn(CCC2CC2c2ccc(S(N)(=O)=O)cc2)nn1,GFQAZFIQWNOXKP-GMXABRPFSA-N
rxn:1:61844:22963,CCOC1=CC2=CCC3C(CC[C@@]4(C)C3CC[C@@]4(O)c3cn(Cc4cccc([B-](F)(F)F)c4)nn3)C2CC1,LHZKFJKAYIBZMZ-OBWVPPLISA-N
rxn:1:62634:39333,O=C1CC(Cn2cc(COC3CCC(CO)CC3)nn2)CN1C1CCCC(O)C1,LILIBHMCCYKRHX-UHFFFAOYSA-N
rxn:1:62803:24176,O=C1CC(Cn2cc(C3(F)CNCCC34CCC4)nn2)CN1C1CCN(CC2CCCO2)CC1,XMHPYOJTUAGVHI-UHFFFAOYSA-N
rxn:1:63337:34915,COc1cc(N2CC(Cn3cc(-c4cc(C(=O)N5C[C@@H](C)O[C@@H](C)C5)ccc4C)nn3)CC2=O)nc(OC)n1,ZXYQGDUIYBKBIZ-DFNIBXOVSA-N
rxn:1:63943:5489,COc1ccc(-c2nc3ccccc3n2Cc2cn(CC3CC(=O)N(C4CCS(=O)(=O)CC4)C3)nn2)cc1OC,RTBZQAPANLGDJO-UHFFFAOYSA-N
rxn:2:100026:111481,COC1(Cc2cc(NC3CC(CN4CCSCC4)C3)n(C)n2)CCC1,JHDAMNHADVTEHL-UHFFFAOYSA-N
rxn:2:100965:114498,CCC(CN1CCC(N(C)C)CC1)NCCN(C)C1CCC(C)CC1,NCMMGXUCPVPFRW-UHFFFAOYSA-N
rxn:2:100965:121694,CC1CCC(N(C)CCNCC2CCCN2CCN(C)C)CC1,IOXYIECGBHGHDX-UHFFFAOYSA-N
rxn:2:109523:137119,CCN(CC)CCC(C)NC1C(C)C(OC)C12CCC2,YCQAVOGWZBXAQY-UHFFFAOYSA-N
rxn:2:115897:116764,Cc1nc(N(C)C2CCC(C)CC2)c(NC2CCN3C(CCC3(C)C)C2)[nH]1,WBIRWYYVMTVAGG-UHFFFAOYSA-N
rxn:2:116764:115897,Cc1nc(N(C)C2CCC(C)CC2)c(NC2CCN3C(CCC3(C)C)C2)[nH]1,WBIRWYYVMTVAGG-UHFFFAOYSA-N
rxn:2:118597:126626,CCC(COC1CCCC(C)C1)NC(OC)c1cc2c(cc1C)OCO2,MJXBINCAGNKPOM-UHFFFAOYSA-N
rxn:2:122103:135476,COC1(CCNC(c2ccc3c(c2)OC(C)CC(C)O3)C2CC2)COC1,UAXSSFDKLDPBRM-UHFFFAOYSA-N
rxn:2:123333:69585,COC(CNC1CCCC1CCc1ccc2c(c1)OCO2)(C1CC1)C1CC1,QEZYTUFCNNBWDO-UHFFFAOYSA-N
rxn:2:123333:85154,COC(CNC1CCCCC1CCc1ccc2c(c1)OCO2)(C1CC1)C1CC1,WRBZSYPQXIZWCU-UHFFFAOYSA-N
rxn:2:126626:118597,CCC(COC1CCCC(C)C1)NC(OC)c1cc2c(cc1C)OCO2,MJXBINCAGNKPOM-UHFFFAOYSA-N
rxn:2:127158:141747,C[Si](C)(C)c1ccc(NC2CCCCCC2N2CCCC2C2CCCC2)nc1,HSFOCAQTCRODMW-UHFFFAOYSA-N
rxn:2:137761:67851,C[Si]1(C)CCC(CCNC2CCC(Cc3ccc4c(c3)CCCS4)CC2)C1,SUIZJFSEZNRETC-UHFFFAOYSA-N
rxn:2:137761:91384,C[Si]1(C)CCC(CCNC2CCC(Cc3ccc4c(c3)CCCC4)CC2)C1,OJQLRCRMSDGWOD-UHFFFAOYSA-N
rxn:2:138545:131839,CN1CCC(Oc2ccc(NC3CCC(N4CCN(CC5CC5)CC4)CC3)nc2)CC1,GPBSNLYUMWANJL-UHFFFAOYSA-N
rxn:2:67017:104771,Cc1nc(NC2CC3CCCN3C(C)(C)C2)c(N(C)C2CCCCC2C)[nH]1,BAAJADDANMDFEG-UHFFFAOYSA-N
rxn:2:67851:137761,C[Si]1(C)CCC(CCNC2CCC(Cc3ccc4c(c3)CCCS4)CC2)C1,SUIZJFSEZNRETC-UHFFFAOYSA-N
rxn:2:69585:123333,COC(CNC1CCCC1CCc1ccc2c(c1)OCO2)(C1CC1)C1CC1,QEZYTUFCNNBWDO-UHFFFAOYSA-N
rxn:2:72330:119375,CCC(CN(C)C1CC1)NCCN1CC[C@@H](N(C)C2CC2)C1,MJTKZSYPSVWQHF-KPMSDPLLSA-N
rxn:2:73364:109761,CC(C)CN1CCC(N[C@H]2CCCN(CCN(C)C)C2)C1,CBSKRIIUEBGGPO-BHWOMJMDSA-N
rxn:2:73364:83110,CC(C)/N=C1/CCCC1N[C@H]1CCCN(CCN(C)C)C1,NQZVXLWXXRZZJL-NRTXGHDJSA-N
rxn:2:73364:95484,COCCN1CCC(N[C@H]2CCCN(CCN(C)C)C2)C(C)C1,WVWMIGXPUOYGRU-ADKAHSJRSA-N
rxn:2:75604:148300,COCCOC1CCCCCC1NC(c1ccc2c(c1)COCO2)c1ccc2c(c1)COCO2,ZDZMZFKKAPKPQN-UHFFFAOYSA-N
rxn:2:76117:114351,CN1O[C@@H]2CCCC(NC34CC5CC(F)(CC(F)(C5)C3)C4)[C@@H]2[C@@H]1Cc1ccccc1,QRWGQBMYAYAMQH-PWBAELEZSA-N
rxn:2:76638:67572,CN(C)CC#CCCNC1CCC(N2CCN(C)CC2)CC1,VLWDICXVWUYZDW-UHFFFAOYSA-N
rxn:2:84473:118220,COc1cc(C2CC2CCNC2CCC(C)(N3CCOCC3)CC2)cc2c1OCO2,JUXKVQGGUDMPMA-UHFFFAOYSA-N
rxn:2:84473:118786,COc1cc(C2CC2CCNC2CCC(OC3CCCCC3)CC2)cc2c1OCO2,GBPZYGSNCYQRPT-UHFFFAOYSA-N
rxn:2:84473:130400,COc1cc(C2CC2CCNC2CCC(OCCN3CCCC3)CC2)cc2c1OCO2,NZHBYAXPCNNVLE-UHFFFAOYSA-N
rxn:2:85154:123333,COC(CNC1CCCCC1CCc1ccc2c(c1)OCO2)(C1CC1)C1CC1,WRBZSYPQXIZWCU-UHFFFAOYSA-N
rxn:2:85458:126386,CC(CC1CCC1)NCCN(C)C1CCC(N(C)C)CC1,LUZCRSWROLYLBY-UHFFFAOYSA-N
rxn:2:91384:137761,C[Si]1(C)CCC(CCNC2CCC(Cc3ccc4c(c3)CCCC4)CC2)C1,OJQLRCRMSDGWOD-UHFFFAOYSA-N
rxn:2:91426:113250,COc1nc2c(cc1NC(C)CCCCN1CCCSCC1)CCN(C)CC2,DOQWUISDORRBKV-UHFFFAOYSA-N
rxn:2:94499:119375,CCC(CN(C)C1CC1)N[C@@H]1CCCN(CCN(C)C)C1,PNVZSGQLUFDSFC-OEMAIJDKSA-N
rxn:2:95311:104771,CN(C)CCN(C)C1CCC(NC2CC3CCCN3C(C)(C)C2)CC1,PXFWUENFCFCHLC-UHFFFAOYSA-N
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FBED439D87B33867_7955CA5251759D8C_6029_UN,C1C4C(CN1[S](C2=C(C=CC3=C2N=C(C(O)=O)C=C3)F)(=O)=O)C5CCC4CC5,GROHZMVDIOKJEU-UHFFFAOYSA-N
FC30B1B8393A2C12_298DCF0A877977A4_6029_UN,N(C13CC2CC(C1)CC(C2(F)F)C3)[S](C5=CC4=C([NH]C=C4C(O)=O)C=C5)(=O)=O,MWGXXCKVPBQDCU-UHFFFAOYSA-N
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rxn:1:14943:65438,CCOC1=CC2=CCC3C(CCC4(C)C3CCC4(O)c3cn(Cc4ccc(I)c(Cl)c4)nn3)C2CC1,PEEHMBLBTZGIGJ-UHFFFAOYSA-N
rxn:1:40015:22958,C[C@]12CCC3C4CC[C@H](O)CC4=CCC3C1CC[C@@]2(O)c1cn(Cc2ccccc2S(=O)(=O)Cl)nn1,YJTWOBWSTZLPKI-CXXQDZEOSA-N
rxn:1:40494:32108,COc1cc(C)c2c(c1)CCC1C2CCC2(C)C1CC[C@@]2(O)c1cn(CC=Cc2ccc(N=C=S)cc2)nn1,DMEQDRBNIFROKW-WFCUIYRDSA-N
rxn:1:40798:32108,COc1cc(C)c2c(c1)CCC1C2CCC2(C)C1CC[C@@]2(O)c1cn(CC=Cc2ccccc2S(=O)(=O)F)nn1,IQYIRPIKRQYINY-PKBLEPBVSA-N
rxn:1:40921:32108,COc1cc(C)c2c(c1)CCC1C2CCC2(C)C1CC[C@@]2(O)c1cn(CC=Cc2cccc(S(N)(=O)=O)c2)nn1,WKERDYCYDYAVGG-FSFAGTBASA-N
rxn:1:41133:32221,CC(C)(C)OC(=O)N1CC[C@H](c2cn(CC=Cc3ccc(C#N)cc3[N+](=O)[O-])nn2)[C@@H](F)C1,JLWRRUYKGLKMCA-ROUUACIJSA-N
rxn:1:41806:14829,Cc1c(C=CCn2cc(C3(O)CC[C@@H]4[C@@H]5CC=C6CC(=O)CC[C@@H]6[C@@H]5CC[C@@]43C)nn2)cnn1C,OCTBKIVUYVHUGC-REBFLJEWSA-N
rxn:1:42714:37546,CCOc1ccc(C#CCn2cc(C3(O)CCCC4=CC(=NO)CC[C@@]43C)nn2)cn1,QINQSNSPXVKZCK-NQCNTLBGSA-N
rxn:1:42743:12153,CC1CCCC12CCC(Cn1cc(C3(O)CC4(CCN(C(=O)OC(C)(C)C)CC4)C3)nn1)O2,WNZAAGRFEZNOIG-UHFFFAOYSA-N
rxn:1:42923:32650,COc1cc(C)c2c(c1)CCC1C2CC[C@@]2(C)C1CC[C@@]2(O)c1cn(CC#Cc2ccccc2S(=O)(=O)F)nn1,VQBTUHBZADZLSW-UUTNPFNYSA-N
rxn:1:43048:32650,COc1cc(C)c2c(c1)CCC1C2CC[C@@]2(C)C1CC[C@@]2(O)c1cn(CC#Cc2ccccc2S(N)(=O)=O)nn1,BZHHUAZIUNKZCA-UUTNPFNYSA-N
rxn:1:44831:8199,CCN1CCCC(O)(Cn2cc(C(=O)N3CCC(c4cc(CCO)nc(N)n4)CC3)nn2)C1,YNDYYPQJAACACT-UHFFFAOYSA-N
rxn:1:48500:34438,Cc1ccc(C(=O)N2CCN3CCCCC3C2)cc1-c1cn([C@H]2C[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)nn1,QRNPYJXIUSNNLH-VJQNCAERSA-N
rxn:1:48723:39615,C[C@]12CCC3C(CC[C@H]4C[C@@H](n5cc(-c6ccc(S(=O)(=O)F)cc6)nn5)CC[C@]34C)C1CC[C@H]2O,YKPMSWJBSKAVSL-AANODWESSA-N
rxn:1:49585:29587,COC1(OC)CCC2=C(CCC3C2CCC2(C)C3CCC2(O)c2cn(CCSC)nn2)C1,LRRFJLHMNMXDDJ-UHFFFAOYSA-N
rxn:1:50002:7598,CNc1cccc(C2C(Cn3cc([C@]4(O)CC[C@@H]5[C@@H]6CCc7cc(OS(=O)(=O)O)ccc7[C@@H]6CC[C@@]54C)nn3)C2(F)F)c1,NOCIWXOSQMSURS-JJZUXXKDSA-N
rxn:1:51667:13870,C[C@]12C=CC(O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@@]2(O)c1cn(-c2cccc(S(N)(=O)=O)c2)nn1,BMTPNAMUCXILAY-KFDMXDTDSA-N
rxn:1:52406:32108,COc1cc(C)c2c(c1)CCC1C2CCC2(C)C1CC[C@@]2(O)c1cn(CCC2CC2c2ccccc2N=C=S)nn1,GRPOMXVSZJYCQY-USRLNSFOSA-N
rxn:1:52786:32108,COc1cc(C)c2c(c1)CCC1C2CCC2(C)C1CC[C@@]2(O)c1cn(CCC2CC2c2ccccc2S(=O)(=O)O)nn1,BDGGTLIKPMUIMR-SSBQYSAGSA-N
rxn:1:54561:23109,Cc1cccc(C2C(CCn3cc(CCN(C)S(=O)(=O)N(C)C)nn3)C2(F)F)c1[N+](=O)[O-],HXLXWIQIGVZFEX-UHFFFAOYSA-N
rxn:1:54876:39370,OC1(Cc2cn(CCC3C(c4ccc5[nH]c6c(c5c4)CCCC6)C3(F)F)nn2)CCCCCC1,IKIVCLJVWWBXPT-UHFFFAOYSA-N
rxn:1:55564:16399,Cc1c(-c2cn([C@H]3C[C@H](C(=O)O)N(C(=O)OC(C)(C)C)C3)nn2)cnn1-c1ccc(OCCO)cc1,CIRAYLGAAMVRLG-LAUBAEHRSA-N
rxn:1:56303:29119,CC1CC(O)(c2cn(CC3CC3c3ccccc3S(N)(=O)=O)nn2)C2CCCCC2N1,JOYNRIQUTLIBDB-UHFFFAOYSA-N
rxn:1:56478:5515,Cn1c(N2CCCC(C(=O)NCc3cn(CC4CC4c4ccccc4OC(F)(F)F)nn3)C2)nc2ccccc21,NLGPZFOHNCYTGV-UHFFFAOYSA-N
rxn:1:59780:39468,COCC(C)(O)c1cn(C2CCCN(S(=O)(=O)N3CCCCCC3)C2)nn1,BSMPRRYQTIDHHF-UHFFFAOYSA-N
rxn:1:60137:13624,CN(C(=O)c1cccc(-c2cn([C@H]3[C@H](Oc4ccc([N+](=O)[O-])cc4Cl)O[C@H](CO)[C@@H](O)[C@@H]3O)nn2)c1)c1ccc(Br)cn1,UDHQSNWCLYMWJT-TZOVWYSXSA-N
rxn:1:61322:7579,Cc1ccccc1CN1CC(n2cc(C3(O)[C@@H](O)C[C@H]4[C@@H]5CCC6=CC(=O)CC[C@@H]6[C@H]5CC[C@@]43C)nn2)C1,NXIOFMRXBGDWIM-RGYGSEBWSA-N
rxn:1:61646:5001,COc1ccc2c(c1)NC1(CN2Cc2cn([C@@H]3[C@H](OC)O[C@H](CO)[C@H](O)[C@@H]3O)nn2)CC(C)(C)NC(C)(C)C1,MRYFXBMVWVPJAL-OYTPZHDJSA-N
rxn:1:61827:14959,CCOC1=CC2=CCC3C(CCC4(CC)C3CCC4(O)c3cn(-c4ccc(I)c(Br)c4)nn3)C2CC1,JVYHLGQQSUNUMU-UHFFFAOYSA-N
rxn:1:61916:18475,COc1cc(-c2cn([C@H]3CC[C@]4(C)C5CC[C@]6(C)C=CCC6C5CC[C@H]4C3)nn2)ccc1-n1cc(C2CC2)c([N+](=O)[O-])n1,YFUPJUYMFXZGTQ-KDMPTYCLSA-N
rxn:1:61916:22281,C[C@@]12C=CCC1C1CC[C@H]3C[C@@H](n4cc(-c5ccc(-n6ncc(S(C)(=O)=O)c6N)cc5)nn4)CC[C@]3(C)C1CC2,WJAIRKWVHSQKNV-IJWPZDSDSA-N
rxn:1:62026:32650,COc1cc(C)c2c(c1)CCC1C2CC[C@@]2(C)C1CC[C@@]2(O)c1cn(CC23CC4CC(CC(C4)C2)C3)nn1,MNHVXTYMBRFYAT-XIJGIALWSA-N
rxn:1:62236:32108,COc1cc(C)c2c(c1)CCC1C2CCC2(C)C1CC[C@@]2(O)c1cn([C@@H]2COc3nc([N+](=O)[O-])cn3C2)nn1,ZKYAYTGCWJOYLR-YAZQTTDJSA-N
rxn:1:62238:5001,COc1ccc2c(c1)NC1(CN2Cc2cn([C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)nn2)CC(C)(C)NC(C)(C)C1,MCAYWPQTSVCFIH-CEEIYSETSA-N
rxn:1:64054:32650,COc1cc(C)c2c(c1)CCC1C2CC[C@@]2(C)C1CC[C@@]2(O)c1cn(C2CCOCC2)nn1,SFVOAJXLSNLRNG-BYIIDOICSA-N
rxn:1:64162:3278,O=C1CC(Cn2cc(C34CC5CC(CC(Br)(C5)C3)C4)nn2)CN1Cc1ccc(N2CCCC2)cc1,UHVQRWRCLGHZFJ-UHFFFAOYSA-N
rxn:1:65235:3278,O=C1CC(Cn2cc(C34CC5CC(CC(Br)(C5)C3)C4)nn2)CN1c1ccc(CN2CCCCC2)cc1,JRDMCCNDKDCJEB-UHFFFAOYSA-N
rxn:2:100316:108619,CCCCN1C(CC)CCCC1CN[C@H]1CC[C@H](N(C)C)C1,BMNRBWVAEFEUKH-BMHOQUIDSA-N
rxn:2:101385:112596,CCOCC(NC1CC(C)Oc2c3c(cc(OC)c21)OCC3)c1ccc2c(c1)OCCCO2,NQWBCSBNQPOLEM-UHFFFAOYSA-N
rxn:2:105171:116028,CN(CC1CC1)CC1CCCCCC1Nc1cc(OCC2CC2)c2ccoc2c1,FVEQJOYSPFGECY-UHFFFAOYSA-N
rxn:2:105652:106374,CC(CCOCC1CC1)Nc1ccc2c(c1)OCCOCCOCCO2,FBSOEZYKLTYWBI-UHFFFAOYSA-N
rxn:2:105812:101454,CCC(NCc1ccc(N(C)C)nc1C)C1CCCCN1C1CCCCC1,HSVFDMPLFQKKRV-UHFFFAOYSA-N
rxn:2:105812:109488,CCC(NCc1ccc(N(C)C)nc1C)C1CCCN(C2CCCCC2)C1,MGMDTMIYYCAGQO-UHFFFAOYSA-N
rxn:2:108257:114147,CCCN(C(C)C)C1CCCCCC1NC[C@H]1C[C@@H](N(C)C)C1,ZUXNHONLOXGHPM-VCWRXUFXSA-N
rxn:2:108894:85154,COC12CC(CNC3CCCCC3CCc3ccc4c(c3)OCO4)(C1)C2,GWPLAEAWQIULLT-UHFFFAOYSA-N
rxn:2:113147:77928,COCOc1cc2c(cc1C(C)NC(C)(C)C1(c3ccc4c(c3)OCCO4)COC1)CCO2,YZXUMYCGUFSRFA-UHFFFAOYSA-N
rxn:2:113447:92129,COc1ccc2c(c1)CC(CNC(CCN1CCCCC1)c1ccc3c(c1)CCC3)CO2,YZUVJJAEEBOGOM-UHFFFAOYSA-N
rxn:2:113483:141902,CCCC(COc1ccc2c(c1)CCC2)NCc1nn(C2CCCCN2C)c2c1C1CC1C2,DJMBJFZNOKIGEF-UHFFFAOYSA-N
rxn:2:114147:115996,CCC(C)N(CC)C1CCCCCC1NC[C@H]1C[C@@H](N(C)C)C1,ATMYJTXUIYTYIW-HGVRWNOSSA-N
rxn:2:115103:78092,COc1ccc2c(c1)OCC(OC)C2NCc1cc(COC2CCCC(C)C2)c(C)o1,JQDWFSLQNMHMFE-UHFFFAOYSA-N
rxn:2:117872:68409,FC12CCC(c3ccc(NC4CC[Si]5(CCCC5)CC4)cc3)(CC1)CC2,YMTNLQMAIRQSFZ-UHFFFAOYSA-N
rxn:2:117872:73050,FC12CCC(c3ccc(NC4CC[Si]5(CCCCC5)CC4)cc3)(CC1)CC2,XCBZEIMVSRSKQW-UHFFFAOYSA-N
rxn:2:117926:82872,Cc1ccc2c(c1)CC(CCNC1CCC(OCC3CC3)CC1)CCS2,FZPXLOMOJCFMIQ-UHFFFAOYSA-N
rxn:2:119307:111134,CCCC[C@@H](NC1C(F)(F)CCCCC12CCC2)c1ccc(C)cc1C,VPMXNPSEFGIJTD-VQCQRNETSA-N
rxn:2:120083:139987,CN1C2CC(Nc3[nH]ncc3CC3C4CC5CC(C4)CC3C5)CC1C2,AQONWXRGNZXDFY-UHFFFAOYSA-N
rxn:2:120375:77928,COCOc1cc2c(cc1C(C)NCC1(c3ccc4c(c3)OCO4)CCCCCC1)CCO2,SJMUPDJSEJFMLT-UHFFFAOYSA-N
rxn:2:120674:80088,COCCc1ccc2c(c1)C(NC(CC1=NCCO1)c1ccc3c(c1)OCO3)CCCO2,MXVCRBIHXQEMCE-UHFFFAOYSA-N
rxn:2:122103:139945,COC1(CCNC(CCN2CCOCC2)c2ccc3c(c2)CCCC3)COC1,CCNCVZQCLOXJEV-UHFFFAOYSA-N
rxn:2:122103:92129,COC1(CCNC(CCN2CCCCC2)c2ccc3c(c2)CCC3)COC1,BUVPSIPWSZBFPQ-UHFFFAOYSA-N
rxn:2:122483:107186,FC12CC(c3cccc(NC(CCC4CCCCC4)C4CCCC4)c3)(C1)C2,KITXMDXIXJZXKC-UHFFFAOYSA-N
rxn:2:122483:94584,CN(CC1CC1)CC1CCCCC1Nc1cccc(C23CC(F)(C2)C3)c1,VXOHVAFBNSOMNP-UHFFFAOYSA-N
rxn:2:122915:132988,CN(C)C1CCCC(NCC#Cc2ccc(COCC3CC3)cc2)CC1,HMZGDUYEGVLPGH-UHFFFAOYSA-N
rxn:2:130220:168980,COCOc1ccc(C)cc1-c1cccc2c1CCCC2NCC1CCCCC1OCC1CCCCO1,AGZPHYCTNFMKPZ-UHFFFAOYSA-N
rxn:2:133361:92129,COc1cc(CCNC(CCN2CCCCC2)c2ccc3c(c2)CCC3)cc2c1OCO2,PPMGVEITSUNYLC-UHFFFAOYSA-N
rxn:2:135300:111950,COc1ccc2c(c1)N1CCCCC1CC2NCCC1CC1c1ccc2c(c1)OCCCO2,ZFNVEPOUTQCGES-UHFFFAOYSA-N
rxn:2:137407:152099,Cc1cc2c(cc1-c1ccc3c(c1)OCCCO3)C(NCCOCC1CCCCC1)CC2,RHJKVMPOMQPWTJ-UHFFFAOYSA-N
rxn:2:141384:141898,CCN(CC)C1(CNC2CCCC(N(C)C)C2)CCN(C)CC1,MDHXETQPSPLWGN-UHFFFAOYSA-N
rxn:2:66101:85154,CN1CCC(OCCNC2CCCCC2CCc2ccc3c(c2)OCO3)C1,JGUUTIFYRSMBFB-UHFFFAOYSA-N
rxn:2:66810:102988,CCC[C@H]1CC[C@H](CCC2CCC(NC3CCC(F)(c4ccccc4)CC3)CC2)CC1,WVGDEILYIATGCQ-RZEUPJDNSA-N
rxn:2:66875:91311,CCCC1CCC(Cc2ccccc2)(NC2CCC3C(F)(F)C3(C)C2)CC1,VNANLFZEVKCWIA-UHFFFAOYSA-N
rxn:2:67397:91384,c1ccc2c(c1)OCC(COCCNC1CCC(Cc3ccc4c(c3)CCCC4)CC1)O2,AFQPQGRILZUTJH-UHFFFAOYSA-N
rxn:2:67969:91384,COC(CNC1CCC(Cc2ccc3c(c2)CCCC3)CC1)c1ccc2c(c1)OCCO2,HEDFPVCOAOGLBT-UHFFFAOYSA-N
rxn:2:68003:123809,CCCCCN(C)C1CCCCCC1NC[C@H]1C[C@H](C)CC(C)(C)C1,FUNXZZYPMYQNFP-PHZLKFDYSA-N
rxn:2:69860:132617,COCCC(NCC1CCCCN1CC1CC1)c1ccc2c(c1)OCCO2,KPQPENPCSSVEQM-UHFFFAOYSA-N
rxn:2:70118:94584,CN(CC1CC1)CC1CCCCC1Nc1ccc(OCC2CCOCC2)cc1,WHXCXRACOHGUEC-UHFFFAOYSA-N
rxn:2:70424:91744,CN(c1ccc2c(c1)OCO2)C1CCC(NCC23CCC(F)(CC2)CC3)CC1,VBOGCYVLBGUFCG-UHFFFAOYSA-N
rxn:2:70931:151726,COc1c2c(cc3c1C(CC(C)NCCOC1CCCC1)N(C)CC3)OCO2,HVQFWEOZBPWTIU-UHFFFAOYSA-N
rxn:2:71366:143651,COCOc1ccc(C)cc1-c1cccc2c1CCC2NCC1CC2(CCCCCCC2)O1,BVXJXBAVZZCZLV-UHFFFAOYSA-N
rxn:2:71475:138589,CC1(C)CCOC1CNCC#Cc1cccc(COC2CCCCC2)c1,ODHSQYLILFUDME-UHFFFAOYSA-N
rxn:2:71475:81433,CC1(C)OCCOC1CNCC#Cc1cccc(COC2CCCCC2)c1,KDEIZSHRJQXIQB-UHFFFAOYSA-N
rxn:2:71715:110590,COC1(CC(C)NCC#Cc2cccc(OCC3CCOC3)c2)CCC1,YBSWWMDVOFZOPD-UHFFFAOYSA-N
rxn:2:72231:99154,COc1cc(COC2CCC2)cc(NC2CCCCCC2N(C)Cc2ccc(C)o2)c1,BCNKPUKEIGRFHV-UHFFFAOYSA-N
rxn:2:72997:91487,COCOC1CCCC1NCCOC(C)c1cc2c(cc1C)OCCO2,UFHNIXYVDVMVFD-UHFFFAOYSA-N
rxn:2:73435:116028,CN(CC1CC1)CC1CCCCCC1Nc1cc2c(cc1OCC1CC1)OCO2,BXQBJNMNCXZQNZ-UHFFFAOYSA-N
rxn:2:73435:94584,CN(CC1CC1)CC1CCCCC1Nc1cc2c(cc1OCC1CC1)OCO2,SNFQALHTCGAIDX-UHFFFAOYSA-N
rxn:2:73870:91311,CC1CCCC(CCCc2ccccc2)(NC2CCC3C(F)(F)C3(C)C2)C1,BHBVWAHDTPBMOH-UHFFFAOYSA-N
rxn:2:76212:91487,CCC(CNC1CCCC1OCOC)C1(c2ccc3c(c2)OCO3)COC1,UNEHCYUSXIJWRW-UHFFFAOYSA-N
rxn:2:76218:133317,COCC(CC1CCOCC1)NCc1ccc(COC2CCCCC2)o1,ABDFBOHTUUJNIF-UHFFFAOYSA-N
rxn:2:76916:137269,Cc1ccc(Cn2nc(C)c(NC3CCCCCC3CN3CCN(C)CC3)c2C)cc1,VMMGSVJXAWSVGQ-UHFFFAOYSA-N
rxn:2:76994:66007,CC(CCOCC1CCOC1)NC1COC2COCC12,JWFNHRJGJABFOH-UHFFFAOYSA-N
rxn:2:77220:94757,CN1CCCC(COCCNC(CN2CCCCC2)c2ccc3c(c2)OCO3)C1,SKFCEEFGUAJMKO-UHFFFAOYSA-N
rxn:2:77911:93198,CN1CC2CC1CC2Nc1nnn(CC2C3CC4CC(C3)CC2C4)n1,YUJUXJDEOYVPHM-UHFFFAOYSA-N
rxn:2:77928:120375,COCOc1cc2c(cc1C(C)NCC1(c3ccc4c(c3)OCO4)CCCCCC1)CCO2,SJMUPDJSEJFMLT-UHFFFAOYSA-N
rxn:2:78092:98519,COc1ccc2c(c1)OCC(OC)C2NCc1cc(COC2CCCCCC2)c(C)o1,TWAQVAOLPIAXED-UHFFFAOYSA-N
rxn:2:78813:113655,CC1(C)CCCOC1CNCC#Cc1csc(COC2CCCCC2)c1,DUVOOVRXGFQHKJ-UHFFFAOYSA-N
rxn:2:78813:138589,CC1(C)CCOC1CNCC#Cc1csc(COC2CCCCC2)c1,WXQUMESDMLIVJZ-UHFFFAOYSA-N
rxn:2:78813:72704,CC1(C)OCCCC1NCC#Cc1csc(COC2CCCCC2)c1,HMGRGEAFDVWVLQ-UHFFFAOYSA-N
rxn:2:78813:81433,CC1(C)OCCOC1CNCC#Cc1csc(COC2CCCCC2)c1,SISZPSLLBGMRPW-UHFFFAOYSA-N
rxn:2:79729:99154,COc1ccc(O[C@H]2CCOC2)c(NC2CCCCCC2N(C)Cc2ccc(C)o2)c1,OUKAIERYUMXPPS-YNEXMFEJSA-N
rxn:2:81278:72278,COc1cc2c(cc1CNC(CCC1CCCCC1)c1ccc3c(c1)CCC3)OCCCO2,UQQMARLBDMCLCT-UHFFFAOYSA-N
rxn:2:82188:136997,COCc1ccc(C2CC2CNC2CCC(CC3CCOCC3)CC2)o1,RHYJDCPFPFCZLT-UHFFFAOYSA-N
rxn:2:82358:139324,CC1CC(NOCC2CCCCN2C(C)(C)C)C(C)O1,GVHMVYMBPYQRKM-UHFFFAOYSA-N
rxn:2:82964:133317,COCC(CC1CCOCC1)NCc1ccc(C)cc1OCC1CCCO1,XUFTZAJFQMZPFZ-UHFFFAOYSA-N
rxn:2:83560:99154,COc1ccc(OC2CCOC2)c(NC2CCCCCC2N(C)Cc2ccc(C)o2)c1,OUKAIERYUMXPPS-UHFFFAOYSA-N
rxn:2:84473:108419,COc1cc(C2CC2CCNCC2CCCCN2C2CCCCC2)cc2c1OCO2,XVEHKDQCROBJDM-UHFFFAOYSA-N
rxn:2:84473:113962,COc1cc(C2CC2CCNC2CCCCCC2N2CCCCCC2)cc2c1OCO2,NTOXTFRNOWRQAA-UHFFFAOYSA-N
rxn:2:84473:136336,COc1cc(C2CC2CCNC2CCCCC2N2CCCCC2)cc2c1OCO2,GEAYPDVGQVMXPK-UHFFFAOYSA-N
rxn:2:84473:137994,COc1cc(C2CC2CCNC2CCC(N3CCCCC3)CC2)cc2c1OCO2,WRVIDSZVWAJBEK-UHFFFAOYSA-N
rxn:2:84473:67804,COc1cc(C2CC2CCNC2CCN3CCCC3C2)cc2c1OCO2,JSQNOWRHJYQVIH-UHFFFAOYSA-N
rxn:2:84622:81260,C1CC(OCC2(CNC3CCOC4CC34)CC2)CCO1,FRKNZUYXOLWKAB-UHFFFAOYSA-N
rxn:2:84995:82482,CCC(CN1CCN(C(C)(C)C)CC1)NCCC1CCCC2CC12,KMWRAESKLZPHHN-UHFFFAOYSA-N
rxn:2:85693:116028,CN(CC1CC1)CC1CCCCCC1NCc1ccc(OCC2CCOCC2)cc1,GXOHNYSELMIKKQ-UHFFFAOYSA-N
rxn:2:85693:94584,CN(CC1CC1)CC1CCCCC1NCc1ccc(OCC2CCOCC2)cc1,ANOURJZSCDVQIY-UHFFFAOYSA-N
rxn:2:86625:130400,COC(CCNC1CCC(OCCN2CCCC2)CC1)c1ccc2c(c1)OCCCO2,ZGETUSYVCUILND-UHFFFAOYSA-N
rxn:2:86746:161593,COc1cc2c(c3ccccc13)CCC2NCC1CCC(COC2CCOCC2)O1,FLCYWYHCHWADEZ-UHFFFAOYSA-N
rxn:2:86746:168980,COCOc1ccc(C)cc1-c1cccc2c1CCCC2NCC1CCC(COC2CCOCC2)O1,WZKQHJFBNDYVMM-UHFFFAOYSA-N
rxn:2:88098:123809,CCCCCN(C)C1CCCCCC1NCC[C@H](C)F,BZPADUGTJKXHAH-GTPINHCMSA-N
rxn:2:88104:73773,COc1c(C(NCC2C(OC)C23CCCC3)C(C)C)ccc2c1COCO2,WWMKXMRVPGFXLS-UHFFFAOYSA-N
rxn:2:88238:111134,CCCC[C@@H](NC1C(F)(F)CCCCC12CCC2)c1cc(C)ccc1C,SQRMKVJVFJHUNY-VQCQRNETSA-N
rxn:2:88469:133317,COCC(CC1CCOCC1)NCC#Cc1ccccc1COCC1CCCO1,NELIPUMJGVCNQZ-UHFFFAOYSA-N
rxn:2:89876:103641,C1COC(CCONC2CCC(CC3CCCO3)CC2)C1,IHTPZXXLXYEQAH-UHFFFAOYSA-N
rxn:2:89876:122990,C1COC(CCONC2CCCOC23CCOCC3)C1,VQPHHSOXXOUQFN-UHFFFAOYSA-N
rxn:2:89876:133672,C1COC(CCONC2CCOCC2CN2CCOCC2)C1,WYNDPDVBFYWIEP-UHFFFAOYSA-N
rxn:2:89876:151726,COc1c2c(cc3c1C(CC(C)NOCCC1CCCO1)N(C)CC3)OCO2,WZYXPHHUBOWKAL-UHFFFAOYSA-N
rxn:2:89876:152487,COc1cc(C)c(C)cc1C(CC1=NCCO1)NOCCC1CCCO1,KFZHLUVKZKLWGR-UHFFFAOYSA-N
rxn:2:90559:87315,Cc1cc2c(cc1COCCNC1CCCCC1OC(C)C)OCCO2,ITJUCRWIYSYMIJ-UHFFFAOYSA-N
rxn:2:91141:108619,CCCC1(CCC)CCC(N[C@H]2CC[C@H](N(C)C)C2)CC1,QHOYYAIMBUJXEI-ROUUACIJSA-N
rxn:2:91311:103374,Cc1c(COCC2CCOC2)cccc1NC1CCC2C(F)(F)C2(C)C1,GCSNCYIJEAROMD-UHFFFAOYSA-N
rxn:2:91744:70424,CN(c1ccc2c(c1)OCO2)C1CCC(NCC23CCC(F)(CC2)CC3)CC1,VBOGCYVLBGUFCG-UHFFFAOYSA-N
rxn:2:92790:66687,CC1CCc2cc3c(cc2C(NCCOC2CCOC2)C1)OCCCO3,NQFOALUMSCYVGU-UHFFFAOYSA-N
rxn:2:93020:107186,FC12CC(c3ccc(NC(CCC4CCCCC4)C4CCCC4)cc3)(C1)C2,CLLNWBITGQTWEJ-UHFFFAOYSA-N
rxn:2:93020:94584,CN(CC1CC1)CC1CCCCC1Nc1ccc(C23CC(F)(C2)C3)cc1,HUTBYKAUPLODRZ-UHFFFAOYSA-N
rxn:2:94255:105351,CCC1CCCCC1OCC(NOCC1CCOCC1)c1ccco1,XCVVPWFCDIUDOV-UHFFFAOYSA-N
rxn:2:94255:67296,CC(NOCC1CCOCC1)c1ccc2c(c1)OCCOCCOCCO2,ZMCLEYGCPBCSLG-UHFFFAOYSA-N
rxn:2:94355:82482,CCC(CN1CCN(C(C)(C)C)CC1)NCCC1CC2CCCC21,WCPCFABUTJDHNZ-UHFFFAOYSA-N
rxn:2:94757:93658,CN1CCCC(COCCNC(CN2CCCC2)c2ccc3c(c2)OCO3)C1,IFADANHBDHFAPI-UHFFFAOYSA-N
rxn:2:94905:138170,CC1CC(NCC2CCC(COC3CCCCC3)O2)c2ccccc2S1,HYBJRATXPAPZIS-UHFFFAOYSA-N
rxn:2:94905:168980,COCOc1ccc(C)cc1-c1cccc2c1CCCC2NCC1CCC(COC2CCCCC2)O1,SQGWNJRZSZMKFD-UHFFFAOYSA-N
rxn:2:95080:89419,Cc1ccc(CC(CC2CCOCC2)NOC[C@H]2CC[C@H](C)CC2)cc1,DVCROBQSMUGVJQ-SCTJWGJOSA-N
rxn:2:96014:116028,CN(CC1CC1)CC1CCCCCC1NCc1ccc(C23CC(F)(C2)C3)cc1,OFPNJAUWWKYGHE-UHFFFAOYSA-N
rxn:2:96787:108619,CCCN(CC1CCCCCC1N[C@H]1CC[C@H](N(C)C)C1)C(C)C,DAFGEHCNOWHZCJ-OMYXNUHHSA-N
rxn:2:97274:115778,CCC(COC1CCCCC1)NC(CC)c1cc(OC)c2c(c1)OCO2,IKBYANGFVIWPEP-UHFFFAOYSA-N
rxn:2:98519:78092,COc1ccc2c(c1)OCC(OC)C2NCc1cc(COC2CCCCCC2)c(C)o1,TWAQVAOLPIAXED-UHFFFAOYSA-N
rxn:2:99454:115775,CC(CCCC1CC1)Nc1nn(C2CCCCN2C)c2c1C1CC1C2,ARJPEHULDKRRGP-UHFFFAOYSA-N
rxn:2:99530:163913,COCCOc1ccc(-c2ccc3c(c2)CCC(NCC(c2ccc4c(c2)OCCCO4)C2COC2)C3)cn1,UAOFFGXYCZSEFD-UHFFFAOYSA-N
00450D56F94B3EB2_F16F36201E329C25_6041_UN,O[S](=O)C1=C(C(=C(C=C1)NC3=CC=C(N2CCC(CN(C)C)CC2)C=C3)F)F,AMTVZQUYSFRCRH-UHFFFAOYSA-N
00736F2A52C68555_D38FD28B57BE2D75_6035_UN,CN(C)C[C@H]4C[C@@H](OC1=CC=C(C=C1)C3=NC2=C(C=CC(=C2)Cl)S3)CN4,NAFCRMIKDSTPJO-NVXWUHKLSA-N
00C9145AE62535D4_BC826E73F77304F9_6034_DP,BrC1=CC=C(C=C1)C2=COC(=O)N2CC45OC3(CNC3)C(C4)(N)C5,HWSIBOSLWSUGFU-UHFFFAOYSA-N
01A55FA31E0977AE_42D060BD19CD97DB_6029_UN,N(C1C2CC3CC1CC(C2)(F)C3)[S](C4=CC=CC(=C4)CF)(=O)=O,CSZMTSUVMDAYSQ-UHFFFAOYSA-N
0232809B475CF10C_D8BB55A1FB5FCF32_6041_UN,O=[N](=O)C2=C(C=C1OCOC1=C2)NC3=CC5=C(C=C3)OC4(CCC4)CC5,NVGITZVGYPXEJF-UHFFFAOYSA-N
03A83809E636BD1E_B2E328BC6DE27717_6035_UN,CN1[C@H]4CC[C@@H]1C[C@H](OC3=C2C=C(C=CC2=CC=N3)Cl)C4,IAUAMYWHLCNJMI-FICVDOATSA-N
04ADEC21955179B9_698DEEFA55A3B8E9_6041_DP,CN([C@H]1C[C@@H]2CC[C@H](C1)N2)C3=NC(=NC=C3)NC5C4=CC(=CC(=C4CC5)F)F,QJWANPRGQVGGCA-MYUHZXPASA-N
0505D702B7F6190D_61BD36E35A2DF063_6035_DP,N1CCC4(CC1)OC5(COC3=C2C=CC=CC2=C(N)C=C3Cl)CC4(N)C5,ZLYHSKVFUDVFNU-UHFFFAOYSA-N
069DB1BA34571987_7D48DD3327CD9370_6026_UN,C[N]1N=CC(=C1[S](=O)(=O)NC2=C(C=C(C=C2Cl)C45CC3CC(CC(C3)C4)C5)Cl)C6OCCO6,HKAWAVBNUJTIMP-UHFFFAOYSA-N
096F247025404D97_D0F29401CB3A2691_7022_UN,C1(=C(C=C(C=C1)C2CC2)F)NC[C@@H]3OCCN(CC)[C@H]3C4=C[N](N=C4)C,JMYOOGVPIBLMPI-PMACEKPBSA-N
09A920511F3B9526_2AED3D83C66CD455_6039_UN,CN(C)[C@@H]1CCCC[C@H]1COCC2=NC(=CS2)C3=C(F)C=CC=C3F,MNLLRGFXNFTVPS-SUMWQHHRSA-N
0B383F22AF6DBAD7_59EEB32D9FA472AE_6041_UN,O=[N](=O)C2=C1N=C(C=CC1=CC(=C2)F)N[CH]4C[C]3(C[CH](N(C)C)C3)C4,QRLGVFPUDOQWTK-UHFFFAOYSA-N
0D753E83F28CAAE4_22507ABFD5E04BCC_6035_UN,C[C@]45CC[C@H]2[C@@H](CC=C3C[C@@H](OC1=C(C=C(N=C1)F)Cl)CC[C@]23C)[C@@H]4CC=C5C6=CN=CC=C6,OGIMDPWWNIMLBO-FLQCZVMJSA-N
0EEC410E9752BE3C_281B07B4ACBD2F75_6039_UN,CC4CCCC(C)(OCC1=CC(=CC2=C1OC(OC2)C3=CSC=C3)F)C4,YYQDMWVIPXUIQJ-UHFFFAOYSA-N
0F8478DEC61DC164_613734E8D15CC2EC_6041_DP,FC1=CC(=CC(=C1)NC2(CNC2)CC=C)C3(CC3)C#N,GDEJJMUYWRCCLJ-UHFFFAOYSA-N
101A470A6A5B037F_2B396390A5DA22A9_6038_UN,CC1=CC(=C(C=C1)NC(C2=CC=C(CON)C=C2)=O)[N](=O)=O,XIWHQZGIZQJSFN-UHFFFAOYSA-N
116635A909C91D4E_34384637E9017824_6041_UN,O=[N](=O)C1=CC=C(S1)NC2=CC4=C(C=C2)OC3(CCCCC3)O4,YIXPWSLEEUWGMJ-UHFFFAOYSA-N
116635A909C91D4E_D8D9F58C94E6EF62_6041_UN,O=[N](=O)C1=CC=C(S1)NC2=CC4=C(C=C2)OC3(CCCCC3)O4,YIXPWSLEEUWGMJ-UHFFFAOYSA-N
117C44A33F9E3DAA_82E3628249D69EEE_6035_UN,CC5(C)COC4(C[C@@H]3CC(OC1=CC2=C(C=C1)C=C(Br)C=C2)C[C@@H]3C4)OC5,LEJBOGOLTSIBKM-HTZLVSCSSA-N
142E94D3733FD45B_63B5054666436B58_6034_DP,ClC1=CC=C(C=C1)C2=COC(=O)N2CC45OC3(CNC3)C(C4)(N)C5,VXHOXISXPYNRPM-UHFFFAOYSA-N
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D7F3DE1901FBC7E5_9928583D25BCFDB3_6035_UN,C[C@]45CC[C@H]2[C@@H](CC=C3C[C@@H](OC1=C(N=C(C=C1)I)Br)CC[C@]23C)[C@@H]4CC=C5C6=CN=CC=C6,NYLBEQUPSBGBNE-FLQCZVMJSA-N
D92DA68946F7A716_F141F6BEFB15A394_6028_UN,N(C1C2CC3CC1CC(C2)(F)C3)[S](C4=CC(=C(C(=C4)Br)Br)Br)(=O)=O,KZVLSQPDPSBZGJ-UHFFFAOYSA-N
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DA5F8DF5E7C75D0B_68CECCE368AA4162_6041_UN,C[S](=O)(=O)OCC1=CC(=C(C=C1)NCC2=CC(=C(N(C)C)C=C2)F)F,HDZQIPZLJJAYFE-UHFFFAOYSA-N
DA707C8FD717CA6A_BCF0E9BAAD4940B3_6029_UN,N(C1CC2(C1)C3CCC(C2)C3)[S](C4=CC(=C(C=C4)Cl)CCl)(=O)=O,SMMBJAHHFBTGCX-UHFFFAOYSA-N
DB0F87758D94A742_3778F25EE0384A59_6034_UN,O=C1N(C(=NC2=C1CCC2)C3=CC=NC=C3)C[C@H]4[C@@H](CCNC4)C5=CC=C(C=C5)F,RXNQOHVMSYEFBM-ICSRJNTNSA-N
DD815292D80AB78D_9C76E56E4398714E_6035_UN,C[C@]45CC[C@H]2[C@@H](CC=C3C[C@@H](OC1=C(C=C(C=N1)Br)Br)CC[C@]23C)[C@@H]4CC=C5C6=CN=CC=C6,LQNIMNDLGNFWRB-SAPQRMKNSA-N
DDFC95F2A8C62CDD_1143FF6A9D597801_6038_UN,CC1=C(C=CC(=C1)CNC(C3=CC2=C(C=C(N(C)C)C=C2)C=C3)=O)[S](=O)(=O)N,SJVBYFGLSPTVMJ-UHFFFAOYSA-N
DF03362A18FCB18E_534E9E74BB848A11_6003_UN,O(C23CC1CC(CC(C1)C2)C3)C4=CC=C([S](CCl)(=O)=O)C=C4,LERUTAWPPIJSKW-UHFFFAOYSA-N
E02597E5CF5187E3_FD814A5DF8963291_6041_DP,C2(=C1C(CC1=CC=C2)C#N)NCC3(CNC3)COCC[Si](C)(C)C,SDOFHZQQKXZQSV-UHFFFAOYSA-N
E0E8DA589ACD5878_4A387B37D4A93653_7022_UN,C1(=C(C=CC(=C1)C2(CC2)C#N)F)O[C@H]3C[C@H](N(C)C)CC3,WFXBTJDQZJGPRK-ZIAGYGMSSA-N
E1D3A01A4614504D_3532565493E736FF_6035_UN,CN(C)[C@@H]1COC[C@H]1OC2=C(C)C=CC=C2C4=NC3=C(C=CC(=C3)Cl)[NH]4,PNKMICQRRIEJHG-QZTJIDSGSA-N
E2E52D0C626FAD11_51FAC3C4D65C432A_6041_DP,O=[N](=O)C2=C(C=C1OCCOC1=C2)NC4=C3CCNC3=CC=C4,WSQGFTCSQXCVSN-UHFFFAOYSA-N
E35BA1B89B94FB68_CA56BCC3B73CF13A_6035_DP,N[C@@H]1[C@H]4CN[C@@H]1[C@@H](OC3=C2C=CC=C(C2=NC=N3)I)C4,UZXNTTVGYXXGJE-DRBGRCKSSA-N
E37ECDF44BF39D67_82D65989FAAFF454_6029_UN,N(C1CC2(C1)C3CCC(C2)C3)[S](C4=CC(=CC(=C4)CCl)Cl)(=O)=O,PHUAKHBGEGMBFH-UHFFFAOYSA-N
E446E629F72C1688_29E7DD34CAD457BA_6035_UN,CC3(C)C(OC2=CC=C1CCCCC1=C2CN(C)C)[C@@H]4CCN[C@H]34,BNHQVVNSKIWYDP-UGNHXKFCSA-N
E49133CBE2F47AEE_70AFD810282C3828_6038_UN,CC1=C(C(=CC(=C1)[N](=O)=O)C)NC(C2=CC=C(CON)C=C2)=O,AMVQEYWEFVOEQL-UHFFFAOYSA-N
E49133CBE2F47AEE_81676B8F4E264821_6038_DP,CC1=C(C(=CC(=C1)[N](=O)=O)C)NC(C2=CC=C(CON)C=C2)=O,AMVQEYWEFVOEQL-UHFFFAOYSA-N
E697B11915E2261F_73DE7E077391A809_6041_UN,O[S](=O)C1=C(C(=C(C=C1)NC2CCC(N(C)C)(C)CC2)F)F,BUBIEMBIVNDEKM-UHFFFAOYSA-N
E864BBECC3075613_1D6C9ED55806A833_6041_UN,O=[N](=O)C2=C1OCCC1=CC(=C2)NC3=CC4=C(C=C3)CCCC=C4,FQBSPKJYJSNGFS-UHFFFAOYSA-N
E92C37BCB489C2D3_D0898829A3818A25_6041_DP,CN1CCN(CC1)C6=C2C=CC=CC2=NC3=C(C=C(C=C3)N[C@H]4[C@H](CCNC4)C5=CC(=C(C=C5)F)F)N6,BAXHUURXRLHGJJ-LYZGTLIUSA-N
EA45A7CA88A2FE71_AF81FD3592C88C58_6041_DP,O=[N](=O)C2=C(C=C1OCOC1=C2)NC4=CC3=C(CCCN3)C=C4,MKOGVBWIYMIBSN-UHFFFAOYSA-N
ECF8D2D408AFE580_0C034877555C15D9_6035_UN,C[C@]45CC[C@H]2[C@@H](CC=C3C[C@@H](OC1=C(C=CC(=N1)Br)Cl)CC[C@]23C)[C@@H]4CC=C5C6=CN=CC=C6,LSFVWVLWNXVMCP-FLQCZVMJSA-N
EE643C27160C101F_42E32717861C47B6_6041_UN,FC1=CC(=CC(=C1)NCCCSC2=NC=CS2)C3(CC3)C#N,QBERWGPHLJKWPG-UHFFFAOYSA-N
EF0FF17034D28C6D_4B1ED9579F2A4DC2_6041_DP,FC1=CC(=CC(=C1)N[C@@H]2CNC[C@H]2C3=CC=CC=C3)C4(CC4)C#N,MTSDDDRWPIUWIQ-RBUKOAKNSA-N
EF481C589A081F71_9243EBDEF90E4018_6041_UN,O=[N](=O)C2=C1OCCC(C1=CC(=C2)NC3=CC5=C(C=C3)OC4(CCC4)C=C5)=O,JRBQGTHBRDOUDX-UHFFFAOYSA-N
F26CB988323F12CB_064024A33F93C60A_6041_DP,CN([C@H]1C[C@@H]2CC[C@H](C1)N2)C3=NC(=CN=C3)N[C@@H]4CNC[C@H](C4)F,FNZAKJBPSVWZJR-RMEBNNNOSA-N
F26CB988323F12CB_1E587A278CCFD93F_6041_DP,CN([C@H]1C[C@@H]2CC[C@H](C1)N2)C3=NC(=CN=C3)N[C@@H]4CNC[C@H](C4)F,FNZAKJBPSVWZJR-RMEBNNNOSA-N
F5018DBEE0FD7C92_6DA77E51E30209B0_6035_UN,CN1[C@H]5CC[C@@H]1C[C@H](OC2=CC=C(C=C2)C3=NOC(=N3)C4=CC(=CC=C4)Br)C5,PABMCWPZUMXOCL-RUYXUALKSA-N
F58DCCBDEE08392F_9782F38BA96BD2DF_6035_DP,N1CC4(C1)OC5(COC3=C2C(=CSC2=CC=C3)Br)CC4(N)C5,WTFIZHZDZBZXAN-UHFFFAOYSA-N
F59C35650DC80BAC_017A6F44197F5231_6041_DP,O[S](=O)C1=CC(=CN=C1)NC2=C(C3=C(C=C2)CNCC3)F,YKFHYIPZVGUMHJ-UHFFFAOYSA-N
F8608B925A973457_CA1C5E542A8EBF85_6035_UN,CN(C)C[C@H]3C[C@@H](OC2=CC1=C(C=C[N]1C)C=C2)CN3C4=NC=NC(=C4)F,YZFHNHAQPGZYFP-NVXWUHKLSA-N
F90DC67A21C92F15_3B9AB92D30403D0F_6035_UN,C[C@]45CC[C@H]2[C@@H](CC=C3C[C@@H](OC1=C(N=C(C=C1)Cl)Br)CC[C@]23C)[C@@H]4CC=C5C6=CN=CC=C6,OCHVYEFLRBZUPT-FLQCZVMJSA-N
F99FF7F7E5FF7DF5_6F3F3043E1271B73_6035_DP,N1CC4(C1)OC5(COC2=CC(=CC=C2)C3=CN=C(C=C3)F)CC4(N)C5,MCUCCFOVANLIET-UHFFFAOYSA-N
F9E5662AC87B3746_8D08DA2E3850260F_6035_UN,CN(C)C[C@H]3C[C@@H](OC1=CC2=C(C=C1)SC=C2Br)CN3C4=NC=NC(=C4)F,QCOJMFAFBDMFRH-TZMCWYRMSA-N
FA05110322ADBF1B_C70CFE07169819B8_6028_UN,N(C1=C(C=C(C=C1Cl)C34CC2CC(CC(C2)C3)C4)Cl)[S](C5=NN=C([NH]5)C6=C(C=CC(=C6)Cl)Cl)(=O)=O,MRIKNQVIHVUVOV-UHFFFAOYSA-N
FBE4B9FD9C3E83E5_CFFC4D7DAF94F6E1_6034_DP,BrC1=CC(=CC=C1)C2=CN(C(=S)O2)CC45OC3(CNC3)C(C4)(N)C5,LLLUCZCWCBVBTA-UHFFFAOYSA-N
rxn:1:40602:32221,CC(C)(C)OC(=O)N1CC[C@H](c2cn(CC=Cc3ccc(C#N)c(O)c3)nn2)[C@@H](F)C1,CFUPMMZWIZSACY-ROUUACIJSA-N
rxn:1:42923:28136,CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Oc1cn(CC#Cc2ccccc2S(=O)(=O)F)nn1,WRKVZFOOMILSNY-UHFFFAOYSA-N
rxn:1:49505:32108,COc1cc(C)c2c(c1)CCC1C2CCC2(C)C1CC[C@@]2(O)c1cn(C[C@H]2C[C@H](CS(C)(=O)=O)C2)nn1,UJJBKNBOGHTPMN-AVCAACEFSA-N
rxn:1:51927:28283,CN(Cc1cn([C@H]2CC[C@H](N=C=NCC[N+]3(C)CCOCC3)CC2)nn1)S(N)(=O)=O,BYVXLSWHIVCPOS-SAABIXHNSA-N
rxn:1:52360:19970,O=S(=O)(NC1(c2cn(CCc3n[nH]c4c3CCCC4)nn2)CCCCC1)c1ccccc1C(F)(F)F,RSIQJPQSGWDSMQ-UHFFFAOYSA-N
rxn:1:53019:10535,Cc1ccc(S(=O)(=O)N2CCN(Cc3cn(CCC4CC4c4cc(Cl)nc(C(F)(F)F)c4)nn3)CC2)cc1,KCYPGQOQJILCRI-UHFFFAOYSA-N
rxn:1:53178:39618,CN1CCC(N(C)Cc2cn(CC3CCC4C(CC3)C4(F)F)nn2)CC1,ODHRCHLYBDVIGP-UHFFFAOYSA-N
rxn:1:54388:7013,CN1C2CCC1CC(OCc1cn(CCC3C(c4cccc(S(C)(=O)=O)c4)C3(F)F)nn1)C2,SWOVCSNUDNMBER-UHFFFAOYSA-N
rxn:1:54523:3221,CCOC(=O)C1(Cc2cn(CCC3C(c4ccccc4S(N)(=O)=O)C3(F)F)nn2)CCCO1,OGMNFGCKNZOBKA-UHFFFAOYSA-N
rxn:1:56947:23315,CCn1c2ccccc2c2cc(C3CC3Cn3cc(C4(O)CCC5C6CCc7cc(OS(=O)(=O)O)ccc7C6CCC54C)nn3)ccc21,KMQZLHNOLFWDCW-UHFFFAOYSA-N
rxn:1:57847:23315,Cc1ccc(C#N)cc1CCCn1cc(C2(O)CCC3C4CCc5cc(OS(=O)(=O)O)ccc5C4CCC32C)nn1,FDOVUIHVRFPLIB-UHFFFAOYSA-N
rxn:1:59746:2769,NC(c1ccc(-c2cn(C3CCN(C(=O)NC4CCCCC4)CC3)nn2)cc1)C(F)(F)F,YHIMNSXNDXKRCA-UHFFFAOYSA-N
rxn:1:59752:2769,NC(c1ccc(-c2cn(C3CCN(C(=O)NC4CCCCCC4)CC3)nn2)cc1)C(F)(F)F,HVWJOMGUICRYNQ-UHFFFAOYSA-N
rxn:1:61026:11234,Cc1cc(Cl)ccc1N(Cc1cn(CCN2CCC(N3CCCC3)CC2)nn1)S(C)(=O)=O,NXPLPCJJBNMEMS-UHFFFAOYSA-N
rxn:1:61105:18141,CN1CCc2nn(C3CCCSC3)c(-c3cn(CCN4CCC(CF)C4)nn3)c2C1,YLKUJZVCTUAUHC-UHFFFAOYSA-N
rxn:1:61550:32108,COc1cc(C)c2c(c1)CCC1C2CCC2(C)C1CC[C@@]2(O)c1cn(Cc2cc(OS(=O)(=O)F)cc(C(=O)O)c2)nn1,SVZPSRPEXHEIJY-RVFMDXTLSA-N
rxn:1:61916:17642,C[C@@]12C=CCC1C1CC[C@H]3C[C@@H](n4cc(-c5cc(C6CCCC6)n(C6CCCS(=O)(=O)C6)n5)nn4)CC[C@]3(C)C1CC2,OIMFUNGGAPSUOT-SVRHRNMGSA-N
rxn:1:61916:22292,COc1cc(-c2cn([C@H]3CC[C@]4(C)C5CC[C@]6(C)C=CCC6C5CC[C@H]4C3)nn2)ccc1-n1ncc(S(C)(=O)=O)c1Br,WXQGCMZWTMEENY-YYQWQVCISA-N
rxn:1:61916:3071,C[C@@]12C=CCC1C1CC[C@H]3C[C@@H](n4cc(-c5cc([N+](=O)[O-])ccc5Cl)nn4)CC[C@]3(C)C1CC2,AFQVHGVIIJLLPY-QAHWTGJSSA-N
rxn:1:61916:37872,C[C@@]12C=CCC1C1CC[C@H]3C[C@@H](n4cc(-c5cc([N+](=O)[O-])c(F)cc5F)nn4)CC[C@]3(C)C1CC2,BSBLIDHPNJMWIC-BJQPDJQFSA-N
rxn:1:63006:24406,COc1ccc(C)cc1[C@H](C)n1cc(C2CC(=O)N([C@@H]3C(=O)N(S(=O)(=O)O)[C@H]3C)C2)nn1,DLQVHTKKEVXLLQ-FFXQHSPBSA-N
rxn:1:64555:3278,O=C1CC(Cn2cc(C34CC5CC(CC(Br)(C5)C3)C4)nn2)CN1c1ccc(Cl)cc1CO,SBVAGVSXGHGSJY-UHFFFAOYSA-N
rxn:1:65591:32378,O=C1CC(Cn2cc(C3(F)CCC4(CC4)NC3)nn2)CN1c1nnc(C2CCCCC2)s1,RJARJXIFKMLZTO-UHFFFAOYSA-N
rxn:2:100859:125078,CN1CC(F)CC1CNCc1ccc(CN2CCN3CCCC3C2)cc1,CKPPZTAGAUHTLR-UHFFFAOYSA-N
rxn:2:101617:138956,CN1CCC(CN(C)Cc2cc(NC3CCC3C3CCCC3)n[nH]2)C1,RZUFWJRFMCEIHD-UHFFFAOYSA-N
rxn:2:102749:118786,C[Si](C)(C)C#Cc1cccc(CNC2CCC(OC3CCCCC3)CC2)c1,NRUHHQLSBFFPDG-UHFFFAOYSA-N
rxn:2:102749:130614,C[Si](C)(C)C#Cc1cccc(CNC2CCC(CC3CCCCC3)CC2)c1,UMYKKWGNQOMFHN-UHFFFAOYSA-N
rxn:2:102749:132745,C[Si](C)(C)C#Cc1cccc(CNC2CCC([C@H]3CC[C@H](C)CC3)CC2)c1,RCEJPSIBFUDEAD-BZSCHFADSA-N
rxn:2:105952:79656,CN1OC2CCCC(NCC34CCC(F)(CO3)C4)C2C1c1ccccc1,LHSDEFUQWJWFJC-UHFFFAOYSA-N
rxn:2:108593:114860,CN(C)CC1CCC(NCC#CCN2CCC(F)C2)CC1,AJOLQGKBNKBTPW-UHFFFAOYSA-N
rxn:2:112241:121250,CO[C@@H]1CC[C@@H](NC2CCC(CN(C)C)(c3cccnc3)CC2)[C@H](F)C1,AQAFXLWSHPALNF-NGWDBGEYSA-N
rxn:2:114617:121694,CN(C)CCN1CCCC1CNCC(F)(C1CC1)C1CC1,DTZOHGHXOKRGFQ-UHFFFAOYSA-N
rxn:2:115668:114423,CO[C@@H]1CC[C@H](NC(C)c2cc(C)ccc2OCC2CCOCC2)[C@@H](F)C1,BCIXUFIHEVVULQ-ZSZNTALQSA-N
rxn:2:116028:162990,CN(CC1CC1)CC1CCCCCC1Nc1ccc2nc(OC3CCCCC3)ccc2c1,RNSGSOSUTIUZPD-UHFFFAOYSA-N
rxn:2:116337:133180,CON(C)CCNC1CCCC1CN1CCC(CN(C)C)CC1,GJWKMHJPLSAJAR-UHFFFAOYSA-N
rxn:2:118669:100601,COC(CNC1CCN(CCC2CCCCC2)CC1C)c1cc2ccccc2o1,VZPLVUINDPSNLR-UHFFFAOYSA-N
rxn:2:118669:139821,COC(CNC1CCCCC1CN1CCOC2CCCC21)c1cc2ccccc2o1,OGQWKCLWCPAHQZ-UHFFFAOYSA-N
rxn:2:118669:94795,COC(CNC1CCCC1CN1CCOC2CCCCC21)c1cc2ccccc2o1,IXECXJCCPWYIOK-UHFFFAOYSA-N
rxn:2:123096:89839,COCCOC1COCCC1NC(CSC)c1cc2c(cc1C)OCO2,QKDNYPVNNXXOSK-UHFFFAOYSA-N
rxn:2:123882:132245,CN(C)CCC1CCC(N[C@H]2CCCN3CCC[C@@H]23)CC1,UCRHJVVSDKKJPJ-FOIPXRHGSA-N
rxn:2:126322:138956,CN1CCC(CN(C)Cc2cc(NC3CCCC3C3CCCC3)n[nH]2)C1,YTGUBDBLTIPYNM-UHFFFAOYSA-N
rxn:2:126937:106977,COCC1CC(NCC(OC2CCC(C)CC2)c2ccco2)CCO1,FCUHHSZEVHNZFC-UHFFFAOYSA-N
rxn:2:127077:73630,COCC12COC(CNC3CCC(C4(c5cccs5)COC4)CC3)(C1)C2,WICNWSORENJZRF-UHFFFAOYSA-N
rxn:2:127779:85335,CON(C)c1[nH]c(C)nc1NC1CCOC2(CCC(N(C)C)CC2)C1,URTJFWOVDIDDQS-UHFFFAOYSA-N
rxn:2:129455:138956,CN1CCC(CN(C)Cc2cc(NC3CC(C4CCCCC4)C3)n[nH]2)C1,DHJIXUOJZZJLIH-UHFFFAOYSA-N
rxn:2:130830:68597,COC1CCC2(CC1)CC(NC1c3ccccc3OCC1OCC1CCCO1)CCO2,BGLGLACYOSSZLI-UHFFFAOYSA-N
rxn:2:133810:68597,COC1CCC2(CC1)CC(NCC#Cc1ccc(C(C)C)cc1)CCO2,GKRDCXFFQZJJBM-UHFFFAOYSA-N
rxn:2:137630:68415,COCC1COCCC1NC(COC1CCCC1)c1ccc2c(c1)OCO2,CNXZWSLFYQUUTO-UHFFFAOYSA-N
rxn:2:138869:74708,COC1(CNC2CCN(CCc3ccc4c(c3)CCCO4)CC2)CSC1,PAEHPCOLWMBVOY-UHFFFAOYSA-N
rxn:2:138956:131618,CN1CCC(CN(C)Cc2cc(NC3CCC(C4CCCC4)CC3)n[nH]2)C1,KIJSJCPMXDHDIW-UHFFFAOYSA-N
rxn:2:139679:138956,CN1CCC(CN(C)Cc2cc(NC3CCC(C4CC4)CC3)n[nH]2)C1,YRFZSVQOSAZZJS-UHFFFAOYSA-N
rxn:2:140338:118786,C[Si](C)(C)C#Cc1ccc(CNC2CCC(OC3CCCCC3)CC2)cc1,OODYPRPGRJXGCM-UHFFFAOYSA-N
rxn:2:145306:68597,COC1CCC2(CC1)CC(NCC1CCCC1Oc1cccc3ccccc13)CCO2,SWISHJKWTYRSCW-UHFFFAOYSA-N
rxn:2:162565:68597,COC1CCC2(CC1)CC(NC1CCOCC1Oc1ccc3ccccc3c1)CCO2,CRVLUTOUBVJFIN-UHFFFAOYSA-N
rxn:2:67015:138956,CN1CCC(CN(C)Cc2cc(NC3CCC(C4CCC4)CC3)n[nH]2)C1,OOKUWYZIYYRFMT-UHFFFAOYSA-N
rxn:2:67804:138956,CN1CCC(CN(C)Cc2cc(NC3CCN4CCCC4C3)n[nH]2)C1,VLLPRNHOSPUJGJ-UHFFFAOYSA-N
rxn:2:67831:139821,COCC(NC1CCCCC1CN1CCOC2CCCC21)c1cc2ccccc2o1,SHXGHGCFEGVOGT-UHFFFAOYSA-N
rxn:2:67969:139586,COC(CNC1CCN(CCC2CCCCC2)C(C)C1)c1ccc2c(c1)OCCO2,JYTBAQSRYDFZOC-UHFFFAOYSA-N
rxn:2:68081:85923,CN1CCC(CN2CCC(NCC3CCC(Oc4ccc5c(c4)OCO5)CC3)C2)C1,ZQOSUIMFNIMNLO-UHFFFAOYSA-N
rxn:2:68415:137630,COCC1COCCC1NC(COC1CCCC1)c1ccc2c(c1)OCO2,CNXZWSLFYQUUTO-UHFFFAOYSA-N
rxn:2:68597:130830,COC1CCC2(CC1)CC(NC1c3ccccc3OCC1OCC1CCCO1)CCO2,BGLGLACYOSSZLI-UHFFFAOYSA-N
rxn:2:68597:133434,COC1CCC2(CC1)CC(NCc1cccc(CN3CC(C)OC(C)C3)c1)CCO2,GRIAPWOLGJPRJV-UHFFFAOYSA-N
rxn:2:68597:145306,COC1CCC2(CC1)CC(NCC1CCCC1Oc1cccc3ccccc13)CCO2,SWISHJKWTYRSCW-UHFFFAOYSA-N
rxn:2:68597:167202,COC1CCC2(CC1)CC(NC(CCN1CCCC1)c1coc3ccccc13)CCO2,BMYQCZHWFSJGKL-UHFFFAOYSA-N
rxn:2:68597:75348,COC1CCC2(CC1)CC(NCCC1CN(c3nc4ccccc4o3)CCO1)CCO2,TXMHVYAGNZHCDK-UHFFFAOYSA-N
rxn:2:68597:77557,COC1CCC2(CC1)CC(NCc1cccc(CN3CCCC(C)C3C)c1)CCO2,LDTLMNYKOCMTAW-UHFFFAOYSA-N
rxn:2:68597:84339,COC1CCC2(CC1)CC(NCCC1CCc3cccc(OC4COC4)c31)CCO2,DYEMYUZNERVEAQ-UHFFFAOYSA-N
rxn:2:68597:86862,COC1CCC2(CC1)CC(NCC#Cc1ccc(CN3CCOCC3C)cc1)CCO2,MVYVFHZSJOOURF-UHFFFAOYSA-N
rxn:2:68921:112995,Cc1nc(N2CCCC2)ncc1C(CCN(C)C)NOC1CCC2CCC21,OLLFTGFSOYXBDB-UHFFFAOYSA-N
rxn:2:69577:115706,COC1CCCCC1CCNC1CCN(C)C1Cc1cccc2c1OCO2,TYRXHFSDTJTPKU-UHFFFAOYSA-N
rxn:2:69577:163429,COC1CCCCC1CCNC(CCN1CCOCC1)c1cc2ccccc2o1,UUOBWCOMLQIFAG-UHFFFAOYSA-N
rxn:2:69577:78879,COC1CCCCC1CCNC(CCN1CCCC1)c1ccc2c(c1)OCCO2,KVRAGCXVNHNMDB-UHFFFAOYSA-N
rxn:2:69718:115818,CN1CCC(CN2CCC(NCc3ccc(COC4CCOCC4)o3)C2)CC1,JNECOACGMHQJQG-UHFFFAOYSA-N
rxn:2:69718:133317,COCC(CC1CCOCC1)NCc1ccc(COC2CCOCC2)o1,DMBPEZUSZHNXNZ-UHFFFAOYSA-N
rxn:2:70799:132988,CN(C)CCn1cc(C2CCC2)c(NC2CCCC(N(C)C)CC2)n1,HTSXNMZFTIWHCJ-UHFFFAOYSA-N
rxn:2:71475:110123,C[Si](C)(C)C1CC(NCC#Cc2cccc(COC3CCCCC3)c2)C1,LDKDVIIMSYNKLK-UHFFFAOYSA-N
rxn:2:71475:91227,C[Si](C)(C)C1CCCC(NCC#Cc2cccc(COC3CCCCC3)c2)C1,RKHCFZUMDZRLPS-UHFFFAOYSA-N
rxn:2:71658:121694,CN(C)CCN1CCCC1CNC1CCCN2CCCC12,ZSFKEHGLBLGRKV-UHFFFAOYSA-N
rxn:2:72779:106927,CN(C)CC1CCCN1C1CCCCC1NCc1ccnc(OC2CC2)c1,WEVZGYYYZAUBLJ-UHFFFAOYSA-N
rxn:2:72779:84063,CN(C)Cc1cc(NC2CCCCC2N2CCCC2CN(C)C)[nH]n1,DNBKWNIYULYBQF-UHFFFAOYSA-N
rxn:2:75104:76638,C[C@@H]1CCC[C@H]2CC(NCCC#CCN(C)C)CCCN21,HHSBVQJWHUOWCB-BLAYRMRBSA-N
rxn:2:76218:85671,CN1CCC(NCc2ccc(COC3CCCCC3)o2)C12CCCC2,BYOAEROWYVRAIN-UHFFFAOYSA-N
rxn:2:76638:134875,C[C@@H]1CCN2CCCC(NCCC#CCN(C)C)C[C@H]2C1,ZNPSVFUJANHEQF-GVYDCBATSA-N
rxn:2:77102:116337,COc1cs/c(=N\NC2CCCC2CN2CCC(CN(C)C)CC2)[nH]1,CVRRFBQIWKGWCO-UHFFFAOYSA-N
rxn:2:77235:138956,CN1CCC(CN(C)Cc2cc(NC3CCN(C4CCC4)CC3)n[nH]2)C1,AMNJFLUJJNRBCQ-UHFFFAOYSA-N
rxn:2:78620:92129,COC1(CNC(CCN2CCCCC2)c2ccc3c(c2)CCC3)COCCOC1,VVDPOMFFIUZNAW-UHFFFAOYSA-N
rxn:2:80951:125133,CN(Cc1ccco1)C1CCC(ONC2CCCC(OC3CC3)C2)CC1,BJZONHOZGZHKLV-UHFFFAOYSA-N
rxn:2:81270:114860,CN(C)CC1CCC(NCC2(c3ccc4c(c3)OC(F)(F)O4)CC2)CC1,VSWGLXQZCSVTAW-UHFFFAOYSA-N
rxn:2:82188:102181,COCc1ccc(C2CC2CNC2CCC(C3(C4CCOCC4)COC3)CC2)o1,WDZQQVXTZHJRON-UHFFFAOYSA-N
rxn:2:82513:116337,COCc1ccc(CNC2CCCC2CN2CCC(CN(C)C)CC2)o1,HTNIAVJWNMHJMD-UHFFFAOYSA-N
rxn:2:82513:133032,COCc1ccc(CNC2CCC(CN(C)CC3CCN(C)CC3)CC2)o1,XEWVGVLLUNDQAC-UHFFFAOYSA-N
rxn:2:84328:111042,C[Si](C)(C)CCc1ccc(NC2CCC3(CC2)CCC(F)(F)CC3)cc1,HNESMFBXOFCGKU-UHFFFAOYSA-N
rxn:2:84339:106977,COCC1CC(NCCC2CCc3cccc(OC4COC4)c32)CCO1,IFQSJWKKQQOMTC-UHFFFAOYSA-N
rxn:2:84339:133317,COCC(CC1CCOCC1)NCCC1CCc2cccc(OC3COC3)c21,RXOMXWICMJNKKK-UHFFFAOYSA-N
rxn:2:84339:85942,COC1CC(NCCC2CCc3cccc(OC4COC4)c32)C12CCC2,UKEMKWYEJWVHLG-UHFFFAOYSA-N
rxn:2:85923:112596,COc1cc2c(c3c1C(NCC1CCC(Oc4ccc5c(c4)OCO5)CC1)CC(C)O3)CCO2,RNLYKVPLFDCUNM-UHFFFAOYSA-N
rxn:2:85923:133317,COCC(CC1CCOCC1)NCC1CCC(Oc2ccc3c(c2)OCO3)CC1,HLEMXAPFXJSNRL-UHFFFAOYSA-N
rxn:2:86625:109037,COC(CCNCC1CCCN1C1CCCC1)c1ccc2c(c1)OCCCO2,NCBOHPARPUJYHF-UHFFFAOYSA-N
rxn:2:86625:139821,COC(CCNC1CCCCC1CN1CCOC2CCCC21)c1ccc2c(c1)OCCCO2,GBRCBDOKZOJZTR-UHFFFAOYSA-N
rxn:2:86625:82080,COC(CCNC1CCN(CC2CCOCC2)CC1)c1ccc2c(c1)OCCCO2,CPYQYXAJOHXGPP-UHFFFAOYSA-N
rxn:2:86625:94795,COC(CCNC1CCCC1CN1CCOC2CCCCC21)c1ccc2c(c1)OCCCO2,AEZLPLLREVMUNR-UHFFFAOYSA-N
rxn:2:87983:85656,COc1cc(C)c(C)cc1C(CCSC)N[C@H]1COC[C@H]1OCC1CC1,RMZLCHOXLNEYAK-IZOREMLJSA-N
rxn:2:91160:132245,CN(C)CCN(C)C1CCC(N[C@H]2CCCN3CCC[C@@H]23)CC1,WWMNWSCNXCUKGP-BTRQGYIVSA-N
rxn:2:92456:118923,COC(CNC1CCC(OC2CCCC2)CC1)c1ccc2c(c1)OCO2,BMKYTSSKHXTANM-UHFFFAOYSA-N
rxn:2:92456:139586,COC(CNC1CCN(CCC2CCCCC2)C(C)C1)c1ccc2c(c1)OCO2,VYDSOFQYWFLUHR-UHFFFAOYSA-N
rxn:2:92709:98744,CCCC1(CN(C)C)CCC(N[C@H]2CCCC[C@@H]2C)CC1,NTPITCKRLIXPSY-BMHOQUIDSA-N
rxn:2:93056:133317,COCC(CC1CCOCC1)NC1c2ccccc2CC1OCC1CCCO1,XYQYQSYJBXQRKX-UHFFFAOYSA-N
rxn:2:94193:97200,CN(C)CC1CCCN1Cc1ccnc(NCC2CCCN2CC2CC2)c1,AGAMBBNSIYGOLD-UHFFFAOYSA-N
rxn:2:94225:133317,COCC(CC1CCOCC1)NCC1CCC(Oc2cccc3c2CCCC3)C1,FHDPWKYGRGDERR-UHFFFAOYSA-N
rxn:2:94578:151726,COc1c2c(cc3c1C(CC(C)NCCOC1CCC1)N(C)CC3)OCO2,IUGZUNVDOQRDSW-UHFFFAOYSA-N
rxn:2:94795:118669,COC(CNC1CCCC1CN1CCOC2CCCCC21)c1cc2ccccc2o1,IXECXJCCPWYIOK-UHFFFAOYSA-N
rxn:2:94905:75587,CC1CCC(NCC2CCC(COC3CCCCC3)O2)c2ccccc21,ZIXIWCNULKYUIA-UHFFFAOYSA-N
rxn:2:94905:79782,CC1CCCC(NCC2CCC(COC3CCCCC3)O2)c2ccccc21,JXIVTEQOMCPDHE-UHFFFAOYSA-N
rxn:2:95080:119423,Cc1cc2c(n1CCN(C)C)CCCC2NOC[C@H]1CC[C@H](C)CC1,HBOVTVPREATTGT-QNRJLKAHSA-N
rxn:2:96042:138956,CN1CCC(CN(C)Cc2cc(NC3CCCN(C4CCCC4)C3)n[nH]2)C1,WXYOFQSJBQMIRJ-UHFFFAOYSA-N
rxn:2:97039:151726,COc1c2c(cc3c1C(CC(C)NOCC1CC4(CCC4)C1)N(C)CC3)OCO2,AHEFBKDBQFXSEB-UHFFFAOYSA-N
rxn:2:99006:93175,CN(C)CC1CCCN1CCNC1CCN(C2CC2)CC1F,DFKCAFRQLAHEAA-UHFFFAOYSA-N
rxn:2:99546:109152,CN(C)CCN1CCC(N[C@H]2CCC[C@@H]2F)C(C)(C)C1,ZBMRUKVAOWAXLR-ZYOSVBKOSA-N
rxn:2:99546:110292,CCC(CN(C)C1CCCN(C)C1)N[C@H]1CCC[C@@H]1F,FHZGDWOVSOEWMM-CKUJCDMFSA-N
rxn:2:99546:98788,CCC(CN(C)C1CCN(C)CC1)N[C@H]1CCC[C@@H]1F,ACBITKDHZQCBQF-FMYDAXTQSA-N
008AFF2D2B8A9DF7_FF35892124AFEB8C_7022_DP,C2(=C1OC=CC1=CC=C2F)NC34CCCNC3CCC4,IBVJQBFTEQWMJP-UHFFFAOYSA-N
01D2F62876C5CDB7_98B0D04AE626FFEE_6041_UN,FC1=NC2=C(C=C1)C=C(C=C2)NC3CC4(CCC3)CCCCC4,QMRBDCIOJDTMGG-UHFFFAOYSA-N
0343CD7C3F848946_486CF60EF9FE53B2_6043_UN,C2(=C1[NH]C=C(C1=CC=C2)CC#N)N[S](C3=CC=CC(=C3)OC)(=O)=O,RGUGDIOXHWATNA-UHFFFAOYSA-N
03774CF107238D35_28EFAA258BEF1B20_6039_DP,O(CC2(CC1CO1)CCOCC2)CC4OCC3(CCNCC3)C4,QUWGPYVEDGQJMJ-UHFFFAOYSA-N
03C66FFE40789C10_67A435FE97EEA30E_6041_UN,COC1=C(C=CC(=C1)[N](=O)=O)NCCC3=CC=C(OC2=CC=C(OC)C=C2)C=C3,MZOQMQRRWMTPMP-UHFFFAOYSA-N
071BC4FB4FFEAE23_D4C625F632B9D63E_7022_UN,C1(=CC2=C(N=C1)C(=CC=C2)F)NC3CC4(C3)CCOCC4,KTYZFTSFLGHYBB-UHFFFAOYSA-N
07A14D344C7A135D_D3BE9F752EBB9400_7019_DP,N1CC(C1)C2=NOC(=N2)C=CC3=CC4=C(C=C3)OC=C4,FKTQNBIEUUGBEI-UHFFFAOYSA-N
099B0EB47B698874_1B30C23FA9FAB706_6026_UN,COC1=CC=C(C=C1)OC2=CC=C(C=C2)[S](=O)(=O)NC3=CC(=NC=C3)CN(C)C,SLCNUHMMPQZJMU-UHFFFAOYSA-N
0A7CF3DFEC724120_4FFFFA8F17D3EEF2_6039_UN,O(C1CCCCC1CC=C)CC2=CC(=CC3=C2OC(OC3)C4=CSC=C4)F,LOUOMQFTVYKMDL-UHFFFAOYSA-N
0AC3810CBEE268EC_A9BE5F618221B69B_6026_UN,[S](=O)(=O)(C1=CC=C(C=C1)CCC#N)NC3=CC2=C(C=C(N(C)C)C=C2)C=C3,QEUYCNMMPKEXST-UHFFFAOYSA-N
0ADB20EF7CA4A89A_1D88291507971ACF_7015_UN,COC1=C(C=C(C(=C1)OC)OC)CN[S](=O)(=O)C2=C(C=CC(=C2)N=[N]#N)Cl,MDPKOFVGLWSLBC-UHFFFAOYSA-N
0AE519083788E2A8_4F8C5A0F5D2AADB6_6041_DP,C[N]1N=C(N=C1NC3=CC2=C(NCCC2)C=C3)C4CCOCC4,SLYBGAGXWPVESP-UHFFFAOYSA-N
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0D15E12B396C1EC5_117412DE320DA50A_7019_UN,CC4(C=CC2=C1C=CC=CC1=C(Cl)C3=C2C=CC=C3)CCCCC4,HUJGUCMSUUVWIT-UHFFFAOYSA-N
0FDDC4B5A7C374B5_120CF3C8941CDDE1_6041_UN,COC1=C(N=CC(=C1)[N](=O)=O)NCC2=CC=CC(=C2)CSC,UZQGRBPLPFKOFC-UHFFFAOYSA-N
0FF26CA2A740EFA1_100125A116202594_7019_UN,ClC2=C1SC=C(C1=CC=C2)C=CC4=CC(=C3OCCCOC3=C4)C5=CC=N[N]5C,IFKQXBOMQFZBTE-UHFFFAOYSA-N
1037AAFE70ED569C_0E19B25EDB5A48A0_7019_UN,ClC1=CSC(=C1)C=CC3=CC(=C2OCCCOC2=C3)C4=CC=N[N]4C,RBFSYOPSSBHJFG-UHFFFAOYSA-N
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11EF3D579E0525E3_DD710AC1A120753F_6005_UN,FC1=CC(=C(C=C1)[S](=O)(=O)Cl)C2=C(C=C(OC)C=C2)CN(C)C,IVAWXFWLFGEMAV-UHFFFAOYSA-N
1223AAF6E1919052_AB1D8DF49B763071_6026_UN,COC1=CC=C(C=C1)OC2=CC=C(C=C2)[S](=O)(=O)NC3=CN=CC(=C3)CN(C)C,PZKMMRKWPVHZOI-UHFFFAOYSA-N
1244EE66D2922E60_E6784404CFBD479E_6041_UN,C[N]1N=C(C=C1F)NCC4=CC2=C([N](C)C(=N2)C3CC3)C=C4,STSJOCRMRJKVEW-UHFFFAOYSA-N
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rxn:2:100839:133672,COc1cc(C2CC2CNC2CCOCC2CN2CCOCC2)cc2c1OCO2,BHNLFTAXLYPKQG-UHFFFAOYSA-N
rxn:2:100839:139586,COc1cc(C2CC2CNC2CCN(CCC3CCCCC3)C(C)C2)cc2c1OCO2,RZQQULZZPWNBKG-UHFFFAOYSA-N
rxn:2:100839:139821,COc1cc(C2CC2CNC2CCCCC2CN2CCOC3CCCC32)cc2c1OCO2,FXDDOJWRTJGPAY-UHFFFAOYSA-N
rxn:2:100839:93813,COc1cc(C2CC2CNC2CCN(CCN3CCOCC3)CC2)cc2c1OCO2,ZRMKXVUVMIDUIK-UHFFFAOYSA-N
rxn:2:104771:102207,CC1CCCN(CCN2CCOCC2)C1CNC1CC2CCCN2C(C)(C)C1,OCTXSPFBMZQLPM-UHFFFAOYSA-N
rxn:2:104771:117596,CC(C)CCN1CCCC(ONC2CC3CCCN3C(C)(C)C2)C1,GEEYANWEGBNIKM-UHFFFAOYSA-N
rxn:2:107060:110248,COc1ccc2c(c1)C(NCCC1CCC(c3ccc4c(c3)OCO4)CC1)CC1(CCCC1)O2,HHEPDJWUPHLEQS-UHFFFAOYSA-N
rxn:2:107759:130940,COc1ccc2c(c1)C(NCc1ccc(CN3CCCC3C3CCCC3)o1)CCCO2,ZZDCMUULERRQGJ-UHFFFAOYSA-N
rxn:2:109523:110396,CCC1CCCN(CCCC(C)NC2C(C)C(OC)C23CCC3)C1,UKHQIHRDSOVGCT-UHFFFAOYSA-N
rxn:2:110340:170418,COc1cc2c(cc1-c1ccc(OC3CC3)cc1)CCC2NCCC1CC2(CCC2)CO1,XCACYPMRWHOSJO-UHFFFAOYSA-N
rxn:2:111120:118310,CC1CCCCC1N1CCC(NCc2ccc(CCC3CC3)cc2)CC1C,HWIGTLBOMWYMGF-UHFFFAOYSA-N
rxn:2:111935:79115,CC(CCCCN1CCOC2CCCCC21)NOCC1CC(C)(C)C1,GHQQAWFDWDQVDT-UHFFFAOYSA-N
rxn:2:113716:130940,COc1ccc2c(c1)OCCCC2NCc1ccc(CN2CCCC2C2CCCC2)o1,NUNPZUDTHFUJLE-UHFFFAOYSA-N
rxn:2:115474:170418,COc1cc2c(cc1-c1ccc(OC3CC3)cc1)CCC2NCCC1COCC2(CCC2)O1,JOORJUSKZWFQJQ-UHFFFAOYSA-N
rxn:2:116035:122629,COc1ccc(C(C)NCCCOC2CCOCC2)cc1CN1CCOCC1,ZJUOKQOPYUSPGQ-UHFFFAOYSA-N
rxn:2:116035:69720,COc1cc(C(C)NCCCOC2CCOCC2)ccc1CN1CCOCC1,LOCPFRXHJXCGDN-UHFFFAOYSA-N
rxn:2:122103:118123,COC1(CCNC(c2ccc(CN3CCSCC3)cc2)C2CCCC2)COC1,VPPVIXBAJXWIAX-UHFFFAOYSA-N
rxn:2:122103:138789,COC1(CCNC(c2ccc(CN3CCSCC3)cc2)C2CCC2)COC1,SCMBKTJJHPDBSK-UHFFFAOYSA-N
rxn:2:123557:138669,COc1ccc(C(C)NCCSC2CCOCC2)cc1OC1CCN(C)CC1,GMDMABPIYZELHM-UHFFFAOYSA-N
rxn:2:124680:86839,CC(CCN(C)C1CCN(C)CC1)NOCCCC1CC1,CFQGEADFNNJLNT-UHFFFAOYSA-N
rxn:2:126905:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCCC1CC2COCC2C1,GSWGNBREHIBPOB-UHFFFAOYSA-N
rxn:2:128590:121983,COc1c(C)cc(C)cc1C(CCSC)NC1CCCCC1OCC1CCCO1,LGVVKTIXQHWAFE-UHFFFAOYSA-N
rxn:2:128918:139652,COc1c(COC2CCC2)cccc1NC(c1ccc2c(c1)CCCO2)C1COCCO1,DXDWMUGDEKHPLO-UHFFFAOYSA-N
rxn:2:129478:79115,CC(CCCCN1CCOC2CCCCC21)NOCC1(C)CCC1,MRVRBLSRDLQNFE-UHFFFAOYSA-N
rxn:2:130782:142782,COc1cc(-c2cccc3c2CCCC3)cnc1C(C)NCCC1COC2(CCC2)CO1,YRXVUJBTDUXRSK-UHFFFAOYSA-N
rxn:2:133361:80849,COc1cc(CCNC2CCN(CC3CCCCN3C)C(C)C2)cc2c1OCO2,JHTQJNFVSMXKON-UHFFFAOYSA-N
rxn:2:135845:65833,CC(CCCN1CCCC1C1CCCC1)NOCC1(C)COC1,DPGVABOGUWJHGQ-UHFFFAOYSA-N
rxn:2:137284:72278,COc1cc2c(cc1CNC(CCC1CCCCC1)c1ccc3c(c1)CCC3)OCCO2,QCDSPQVCLYAWAO-UHFFFAOYSA-N
rxn:2:137422:112596,COc1cc2c(c3c1C(NCCC(c1ccc4c(c1)OCO4)C1CCCC1)CC(C)O3)CCO2,FEOZNYUGWHHZFG-UHFFFAOYSA-N
rxn:2:137630:133736,COc1ccc(C)c2c1CCOCC2NC(COC1CCCC1)c1ccc2c(c1)OCO2,GUIRALCHSPCMSL-UHFFFAOYSA-N
rxn:2:139652:128918,COc1c(COC2CCC2)cccc1NC(c1ccc2c(c1)CCCO2)C1COCCO1,DXDWMUGDEKHPLO-UHFFFAOYSA-N
rxn:2:68146:113251,C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC(Nc4ccc(CCC5CC5)cc4)CC[C@]3(C)[C@H]1CC2,JMVKMZBFCPDNIC-NSYORKEXSA-N
rxn:2:68414:86839,CC(CCN(C)C1CCN(C)CC1)NOCCC1CC1,ZKZZJWMLIRZXBY-UHFFFAOYSA-N
rxn:2:68921:115335,Cc1ccc(CC(CCC2CCCC2)NOC2CCC3CCC32)cc1C,OIKHBLOPHCOSNE-UHFFFAOYSA-N
rxn:2:69216:170418,COc1cc2c(cc1-c1ccc(OC3CC3)cc1)CCC2NCC(C)OCC1CCCO1,OJKKNEJSWBFIPN-UHFFFAOYSA-N
rxn:2:69577:132036,COC1CCCCC1CCNC(CCN1CCOCC1)c1ccc2c(c1)OCCO2,LBMSQOYMSHDWLM-UHFFFAOYSA-N
rxn:2:69720:92790,COc1cc(C(C)NCCOC2CCOC2)ccc1CN1CCOCC1,LLZCYOITFCHMBJ-UHFFFAOYSA-N
rxn:2:69865:84473,COc1cc(C2CC2CCNC2CCC(C)CC2CN2CCCCCCC2)cc2c1OCO2,DGHZLIUXPOASDY-UHFFFAOYSA-N
rxn:2:70056:84473,COc1cc(C2CC2CCNC2CCCCC2OC2CC2)cc2c1OCO2,BFEMGSASVZLJGF-UHFFFAOYSA-N
rxn:2:72997:120144,COc1cc2c(cc1OC)C(NCCOC(C)c1cc3c(cc1C)OCCO3)COCC2,CCJLLLUNQTUFPX-UHFFFAOYSA-N
rxn:2:72997:128488,COc1cc(C)c2c(c1OC)C(NCCOC(C)c1cc3c(cc1C)OCCO3)CCC2,JEAUFIWOIXFPEK-UHFFFAOYSA-N
rxn:2:74436:69585,COC1(CNC2CCCC2CCc2ccc3c(c2)OCO3)CCSCC1,ZHXUDDQZQKRONY-UHFFFAOYSA-N
rxn:2:74436:85154,COC1(CNC2CCCCC2CCc2ccc3c(c2)OCO3)CCSCC1,MJBXFGCVIMCJFB-UHFFFAOYSA-N
rxn:2:76498:123913,CC1C(NOCC2CCOC2)CCN(C(C)(C)C)C1C,DVCGOKPLSUCCID-UHFFFAOYSA-N
rxn:2:77493:68308,CN1CCCC(N(C)C2CCC(NOCCCOC(C)(C)C)CC2)C1,IXCMYXZWPMRZAA-UHFFFAOYSA-N
rxn:2:77505:123913,CC1C(NOCCN2CCOCC2)CCN(C(C)(C)C)C1C,AAINLNFOOQJBPR-UHFFFAOYSA-N
rxn:2:79355:128730,CC12CC1Oc1ccccc1C2NCCC1CCCC(OC2CCCCC2)C1,QBYCVKSNBDQRBL-UHFFFAOYSA-N
rxn:2:79514:84473,COc1cc(C2CC2CCNC2CCCC2CN2CCOC(C)C2)cc2c1OCO2,FKTMLJCMUSUYQI-UHFFFAOYSA-N
rxn:2:80088:121118,COc1ccc2c(c1)C(NC(CC1=NCCO1)c1ccc3c(c1)OCO3)CC1(CCCCC1)O2,JXSLPRKELSEWGT-UHFFFAOYSA-N
rxn:2:80849:133361,COc1cc(CCNC2CCN(CC3CCCCN3C)C(C)C2)cc2c1OCO2,JHTQJNFVSMXKON-UHFFFAOYSA-N
rxn:2:80951:84473,COc1cc(C2CC2CCNC2CCCC(OC3CC3)C2)cc2c1OCO2,MVVQCNLSXKCVAG-UHFFFAOYSA-N
rxn:2:81278:128544,COc1cc2c(cc1CNC1CCCC1CCc1ccc3c(c1)OCCO3)OCCCO2,FVFWTMQUZCWIJH-UHFFFAOYSA-N
rxn:2:81278:85154,COc1cc2c(cc1CNC1CCCCC1CCc1ccc3c(c1)OCO3)OCCCO2,XTGUOEMXLRAKCX-UHFFFAOYSA-N
rxn:2:84141:71115,CN(C)C1CCC(N[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)O2)C3)CC1,QKJWASQCIPDDDY-WSUSODMHSA-N
rxn:2:84296:97274,CCC(COC1CCCCC1)NC(CC)c1cc2c(cc1OC)OCO2,VMLOXJMDZIJSEU-UHFFFAOYSA-N
rxn:2:84473:100518,COc1cc(C2CC2CCNC2CCCCC2N2CCCC2)cc2c1OCO2,MHULLXGLDUYBFN-UHFFFAOYSA-N
rxn:2:84473:100601,COc1cc(C2CC2CCNC2CCN(CCC3CCCCC3)CC2C)cc2c1OCO2,HDGYAKLRMVQAOJ-UHFFFAOYSA-N
rxn:2:84473:104828,COc1cc(C2CC2CCNC2CCC(C)CC2CN2CCCCC2)cc2c1OCO2,AXYCEQKFWKADKG-UHFFFAOYSA-N
rxn:2:84473:113237,COc1cc(C2CC2CCNCC2CCCCN2C2CC2)cc2c1OCO2,KBTAQZKRFZKBOH-UHFFFAOYSA-N
rxn:2:84473:114942,COc1cc(C2CC2CCNC2CCN(CC3CC3)CC2)cc2c1OCO2,FUBQNOUTWFCZIM-UHFFFAOYSA-N
rxn:2:84473:123286,COc1cc(C2CC2CCNC2CCC(N3CCOCC3)CC2)cc2c1OCO2,WPDRSMBBUBHRBE-UHFFFAOYSA-N
rxn:2:84473:128598,COc1cc(C2CC2CCNC2CCCC2N2CCCSCC2)cc2c1OCO2,YMQDQIPWSQVJJY-UHFFFAOYSA-N
rxn:2:84473:129874,COc1cc(C2CC2CCNC2CC3(C2)CN(C2CC2)C3)cc2c1OCO2,IMPWNEOONMVYAP-UHFFFAOYSA-N
rxn:2:84473:131189,COc1cc(C2CC2CCNC2CCCCCC2CN2CCC(C)CC2)cc2c1OCO2,PKDWWCBZMPJUIB-UHFFFAOYSA-N
rxn:2:84473:133672,COc1cc(C2CC2CCNC2CCOCC2CN2CCOCC2)cc2c1OCO2,WLIALEUQQGYDHS-UHFFFAOYSA-N
rxn:2:84473:135742,COc1cc(C2CC2CCNCC2CCCN2C2CC2)cc2c1OCO2,MEBWZDSBWRCANT-UHFFFAOYSA-N
rxn:2:84473:137269,COc1cc(C2CC2CCNC2CCCCCC2CN2CCN(C)CC2)cc2c1OCO2,KBRFKKMYSGROIM-UHFFFAOYSA-N
rxn:2:84473:139821,COc1cc(C2CC2CCNC2CCCCC2CN2CCOC3CCCC32)cc2c1OCO2,MZWIQLSOQZYYBK-UHFFFAOYSA-N
rxn:2:84473:140022,COc1cc(C2CC2CCNC2CC(CN3CCOCC3)C2)cc2c1OCO2,AUBBWTJKDAXVBC-UHFFFAOYSA-N
rxn:2:84473:141747,COc1cc(C2CC2CCNC2CCCCCC2N2CCCC2C2CCCC2)cc2c1OCO2,UITOQJITKZDQKR-UHFFFAOYSA-N
rxn:2:84473:66687,COc1cc(C2CC2CCNC2CC(C)CCc3cc4c(cc32)OCCCO4)cc2c1OCO2,MQFUWJOAOAABAE-UHFFFAOYSA-N
rxn:2:84473:74463,COc1cc(C2CC2CCNC2CCN(C3CCOCC3)CC2)cc2c1OCO2,AYCCPAJLIVCQBU-UHFFFAOYSA-N
rxn:2:84473:79514,COc1cc(C2CC2CCNC2CCCC2CN2CCOC(C)C2)cc2c1OCO2,FKTMLJCMUSUYQI-UHFFFAOYSA-N
rxn:2:84473:80951,COc1cc(C2CC2CCNC2CCCC(OC3CC3)C2)cc2c1OCO2,MVVQCNLSXKCVAG-UHFFFAOYSA-N
rxn:2:84473:85590,COc1cc(C2CC2CCNC2CC(CN3CCCC3)C2)cc2c1OCO2,WUKSYWZOTMUCHN-UHFFFAOYSA-N
rxn:2:84473:93813,COc1cc(C2CC2CCNC2CCN(CCN3CCOCC3)CC2)cc2c1OCO2,VDBIPIRYOUHHOU-UHFFFAOYSA-N
rxn:2:84473:94627,COc1cc(C2CC2CCNCC2CCCN2C2CCCCC2)cc2c1OCO2,UITAVSKKPQUMTM-UHFFFAOYSA-N
rxn:2:84473:94795,COc1cc(C2CC2CCNC2CCCC2CN2CCOC3CCCCC32)cc2c1OCO2,RUCDESJNSPFIRW-UHFFFAOYSA-N
rxn:2:84473:96042,COc1cc(C2CC2CCNC2CCCN(C3CCCC3)C2)cc2c1OCO2,FHQZOZQXFFNJEN-UHFFFAOYSA-N
rxn:2:84473:97205,COc1cc(C2CC2CCNC2CCC3CCCN3CC2)cc2c1OCO2,NRNCMKKDYKJHCE-UHFFFAOYSA-N
rxn:2:85154:81278,COc1cc2c(cc1CNC1CCCCC1CCc1ccc3c(c1)OCO3)OCCCO2,XTGUOEMXLRAKCX-UHFFFAOYSA-N
rxn:2:85590:84473,COc1cc(C2CC2CCNC2CC(CN3CCCC3)C2)cc2c1OCO2,WUKSYWZOTMUCHN-UHFFFAOYSA-N
rxn:2:86143:113251,C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC(NCc4cccc(CC5CC5)c4)CC[C@]3(C)[C@H]1CC2,QKZHIAFRPZQREL-WOYZJDLASA-N
rxn:2:86244:78879,COc1cc2c(cc1OC)C(CNC(CCN1CCCC1)c1ccc3c(c1)OCCO3)CCO2,ZRKCUXYKNBRDAI-UHFFFAOYSA-N
rxn:2:86625:124337,COC(CCNC1CCc2cc(C3CCCCC3)ccc21)c1ccc2c(c1)OCCCO2,XCKVZXPOYYLEQS-UHFFFAOYSA-N
rxn:2:86625:126397,COC(CCNCC1CCCN1C1CCC1)c1ccc2c(c1)OCCCO2,WOHNDFHJHLXYCV-UHFFFAOYSA-N
rxn:2:86746:107137,COc1ccc2c(c1)C(NCC1CCC(COC3CCOCC3)O1)CCO2,UNKQTTKTKBUZAP-UHFFFAOYSA-N
rxn:2:86746:107759,COc1ccc2c(c1)C(NCC1CCC(COC3CCOCC3)O1)CCCO2,PFNJMKHDMZRJQE-UHFFFAOYSA-N
rxn:2:86746:110248,COc1ccc2c(c1)C(NCC1CCC(COC3CCOCC3)O1)CC1(CCCC1)O2,ZBNHNGTVOQDJLQ-UHFFFAOYSA-N
rxn:2:86746:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCC1CCC(COC2CCOCC2)O1,DCCMWDYFQKKTID-UHFFFAOYSA-N
rxn:2:86746:149513,COc1ccccc1-c1ccc2c(c1)CCCC2NCC1CCC(COC2CCOCC2)O1,GRUZPHOSIKWLHC-UHFFFAOYSA-N
rxn:2:86746:167274,COc1ccc2cccc3c2c1CCC3NCC1CCC(COC2CCOCC2)O1,BIPKFCLMNLFZCN-UHFFFAOYSA-N
rxn:2:86746:98106,COc1cnc2c(c1)C(NCC1CCC(COC3CCOCC3)O1)CCO2,VAZAXVXLANXIQS-UHFFFAOYSA-N
rxn:2:87916:120019,COc1cc(CCCNC2CCCN(C3COC3)C2)cc2c1OCCO2,SAMPFCQZVGSEDW-UHFFFAOYSA-N
rxn:2:87916:139365,COc1cc(CCCNC2CCN3CCOCC3C2)cc2c1OCCO2,BNFJUNBCIHZOTE-UHFFFAOYSA-N
rxn:2:88104:137119,CCN(CC)CCC(C)NCC1C(OC)C12CCCC2,HUPCVFIZYIIAKM-UHFFFAOYSA-N
rxn:2:88498:91293,COc1ccc(C(C)NCCCOC2COC2)cc1CN1CCCCC1,XPASRKVSFOTSFG-UHFFFAOYSA-N
rxn:2:89497:108415,COc1ccc2c(c1)C(CNC(c1ccc3c(c1)OCCO3)C1CCCOC1)CCCO2,SNPRUOGFAQNRKE-UHFFFAOYSA-N
rxn:2:89876:102181,C1COC(CCONC2CCC(C3(C4CCOCC4)COC3)CC2)C1,LXKLGXNKJIUZAK-UHFFFAOYSA-N
rxn:2:89876:123913,CC1C(NOCCC2CCCO2)CCN(C(C)(C)C)C1C,FBSDMMLAYNLTED-UHFFFAOYSA-N
rxn:2:89983:137269,CN1CCN(CC2CCCCCC2NCCCc2ccc([Si](C)(C)C)cc2)CC1,YQGAARRORGMVAC-UHFFFAOYSA-N
rxn:2:91323:168950,COc1cc2c(cc1-c1cncc3ccccc13)CCC2NCC1COCCOCCOCCOCCO1,LYSLXIXAHJBWHA-UHFFFAOYSA-N
rxn:2:91323:169522,COc1cc2c(cc1-c1cccc3cccnc13)CCC2NCC1COCCOCCOCCOCCO1,XJVNMBZCLMUEGR-UHFFFAOYSA-N
rxn:2:91323:169651,COc1cc2c(cc1-c1cccc(OC3CC3)c1)CCC2NCC1COCCOCCOCCOCCO1,QCJOQTXJQIOULU-UHFFFAOYSA-N
rxn:2:92790:69720,COc1cc(C(C)NCCOC2CCOC2)ccc1CN1CCOCC1,LLZCYOITFCHMBJ-UHFFFAOYSA-N
rxn:2:93813:100839,COc1cc(C2CC2CNC2CCN(CCN3CCOCC3)CC2)cc2c1OCO2,ZRMKXVUVMIDUIK-UHFFFAOYSA-N
rxn:2:94255:123913,CC1C(NOCC2CCOCC2)CCN(C(C)(C)C)C1C,BMEGOLNQIONJQU-UHFFFAOYSA-N
rxn:2:94795:100839,COc1cc(C2CC2CNC2CCCC2CN2CCOC3CCCCC32)cc2c1OCO2,MXSZWNJIIIZCJC-UHFFFAOYSA-N
rxn:2:95080:121694,CN(C)CCN1CCCC1CNOC[C@H]1CC[C@H](C)CC1,KBIODEVJILTIEO-BDWYFLKXSA-N
rxn:2:97442:97508,COc1ccc(C)cc1SCCC(C)NC1CCOCC1OCC1CCCCO1,UEBULTHQZSRDRG-UHFFFAOYSA-N
rxn:2:98787:128544,COC1COCCC1CNC1CCCC1CCc1ccc2c(c1)OCCO2,FZFODUIQCIMDGK-UHFFFAOYSA-N
00494B71753D3219_4E909CFAFA099A38_6039_UN,O(C2=C1C=CC=C(C1=CC=C2)[S](=O)(=O)O)CC(NC(C3=C(C=CC(=C3)OC)OC)C)=O,GLEGVEFBVVJNPZ-UHFFFAOYSA-N
004F84934FC10F19_D18E6E19ACAF10B7_6038_DP,N4CCC1=C(C=C(C=C1)OC(C2=CC=CC3=CC=CC(=C23)OC)=O)C4,KXDFNACVAVWSFZ-UHFFFAOYSA-N
0255B1D77B0E47CC_F216CD1095F8D880_6004_UN,NC1=C(C(=C(C=C1)C2=CC3=C(C=C2)OCC3)[N](=O)=O)N,MUNDQWFPNBKUEU-UHFFFAOYSA-N
02E0B8E0D2E600C2_F7009DC5E9378E20_6038_UN,N(CC1=CC=C(S1)[S](=O)(=O)N)C(CC2=C(CC)C=CC=C2CC)=O,XDUIOAPHKLQFDU-UHFFFAOYSA-N
06E30EB38F922166_288E1726F7BE9A12_6041_UN,C2(=C1CCCC1=NC(=N2)C3CC3)NC4=CC5=C(C=C4)[N](C(=N5)C)C,SKERJJRXFUXBEA-UHFFFAOYSA-N
0811FED9FB8BF283_4C3027762B6F05CA_6026_UN,[S](=O)(=O)(C2=C1C=C[NH]C1=CC=C2)N4CC(C3=CC=C([N](=O)=O)C=C3)C4,UPBGDUBABOZBFW-UHFFFAOYSA-N
08792FF3F335B152_1A29232197E172D1_6041_UN,COC1=CC(=C(C=C1)NC2=CC3=C(C=C2)COC3)[N](=O)=O,ATEDQNFRECGKNX-UHFFFAOYSA-N
08792FF3F335B152_C529F63A1E406233_6041_UN,COC1=CC(=C(C=C1)NC2=CC3=C(C=C2)COC3)[N](=O)=O,ATEDQNFRECGKNX-UHFFFAOYSA-N
08FF5B6DD8BA706B_AE8F5464E4A3F81F_6041_UN,C1(=CC2=C(C=C1)OCO2)NC4=CN=C(N3CCN(C)CC3)C=C4,AQGUWNXJAMHHML-UHFFFAOYSA-N
096E20029B17F6A6_98A081FA6B1453BC_7022_UN,C1(=CC2=C(C=C1)CCO2)NC3=C(C=C(C=C3)[N](=O)=O)Br,LEXLILBAZNPBPY-UHFFFAOYSA-N
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rxn:2:100773:139821,COC1C(CNC2CCCCC2CN2CCOC3CCCC32)C1c1ccco1,DMTGBBZZZYBKMV-UHFFFAOYSA-N
rxn:2:100773:94795,COC1C(CNC2CCCC2CN2CCOC3CCCCC32)C1c1ccco1,OQVPIQVFGNKZHI-UHFFFAOYSA-N
rxn:2:100773:95529,COC1C(CNC2CCOCC2CN2CCCCC2)C1c1ccco1,WQSFWYPFDLCQBJ-UHFFFAOYSA-N
rxn:2:100839:118786,COc1cc(C2CC2CNC2CCC(OC3CCCCC3)CC2)cc2c1OCO2,ZYCQXXYEKBFZAV-UHFFFAOYSA-N
rxn:2:100839:118923,COc1cc(C2CC2CNC2CCC(OC3CCCC3)CC2)cc2c1OCO2,QJQQEVIFDMBZTL-UHFFFAOYSA-N
rxn:2:100839:139365,COc1cc(C2CC2CNC2CCN3CCOCC3C2)cc2c1OCO2,SNZSXFHDUABWDL-UHFFFAOYSA-N
rxn:2:100839:83644,COc1cc(C2CC2CNC2CCCCC2CN2CCCC2)cc2c1OCO2,ROKYHQQWSUORKJ-UHFFFAOYSA-N
rxn:2:100839:85590,COc1cc(C2CC2CNC2CC(CN3CCCC3)C2)cc2c1OCO2,QKSDCBFGCUDNHB-UHFFFAOYSA-N
rxn:2:100839:94265,COc1cc(C2CC2CNC2CCCCCC2CN2CCCCCC2)cc2c1OCO2,KFVDSQXCOLUQGV-UHFFFAOYSA-N
rxn:2:101482:68597,COC1CCC2(CC1)CC(NCc1cccc(CC3CCOCC3)c1)CCO2,VMZDHFVJQMLUTK-UHFFFAOYSA-N
rxn:2:101780:132036,COC1CCCCCC1NC(CCN1CCOCC1)c1ccc2c(c1)OCCO2,JGZIEUTUQYIBNJ-UHFFFAOYSA-N
rxn:2:102443:91160,CN(C)CCN(C)C1CCC(NOCCC2CC2(F)F)CC1,BTLRGEAUTDDXEA-UHFFFAOYSA-N
rxn:2:103269:91160,CN(C)CCN(C)C1CCC(NCC2(F)CCCC2)CC1,ILRPLCLZTQJGQV-UHFFFAOYSA-N
rxn:2:104736:132036,COC1CC(C)CCC1NC(CCN1CCOCC1)c1ccc2c(c1)OCCO2,JLPDEIXCYHSRDL-UHFFFAOYSA-N
rxn:2:104771:104600,Cn1cccc1CN1CCC(CNC2CC3CCCN3C(C)(C)C2)CC1,PKUDCZZNKZPQAM-UHFFFAOYSA-N
rxn:2:104771:114243,Cc1c(C2C3CCCC32)nn(C)c1NC1CC2CCCN2C(C)(C)C1,UZWAJGPMVRJKDJ-UHFFFAOYSA-N
rxn:2:104771:125133,CN(Cc1ccco1)C1CCC(ONC2CC3CCCN3C(C)(C)C2)CC1,VNNFKNMQRKAJSF-UHFFFAOYSA-N
rxn:2:105481:141384,CC1CC(CN(C)CCNC2CCCC(N(C)C)C2)C1,WUNMCKVUGCAQHZ-UHFFFAOYSA-N
rxn:2:105614:133016,CC(CCN(C)CC1CC1)NCCN(C)C1CCCC1,NJHMEKJJMYWFOL-UHFFFAOYSA-N
rxn:2:105660:114147,CCCN(C)C1CCCCC1NC[C@H]1C[C@@H](N(C)C)C1,AMGLPTCBJKVEIK-RYTJFDOTSA-N
rxn:2:106977:131958,COCC1CC(NCC(C)c2cccc(CC3CCCCC3)c2)CCO1,CMXTWQWSGKVNDI-UHFFFAOYSA-N
rxn:2:108367:116179,CS[C@H]1C[C@@H](CNC(C)CC(C2CCCN(C)C2)N(C)C)C1,SHFNABKENXVFNH-GXGFIURJSA-N
rxn:2:108367:81396,CS[C@H]1C[C@@H](CNC2CC(C(C)(C)C)CN(C)C2C)C1,KNVFRQSZGDQDJJ-QKOZXJNCSA-N
rxn:2:108507:132902,COC1CCC(NC(CCC2CCCCC2)Cc2cccs2)C(F)C1,AANCWNBABKXNCE-UHFFFAOYSA-N
rxn:2:108894:128918,COC12CC(CNC(c3ccc4c(c3)CCCO4)C3COCCO3)(C1)C2,XTGRDSMTAHWWMR-UHFFFAOYSA-N
rxn:2:109704:115775,CC(CCCC1CC1)NCCN1CCCC(N(C)C)C1,RLBHNLFZDZTVRW-UHFFFAOYSA-N
rxn:2:109704:133016,CC(CCN(C)CC1CC1)NCCN1CCCC(N(C)C)C1,ZCYPXQMWVHBJHN-UHFFFAOYSA-N
rxn:2:109967:160157,COC1COCC1NC(CCN1CCC(C)CC1)c1ccc2c(c1)OCCO2,BNGGTEHEXDUOIU-UHFFFAOYSA-N
rxn:2:110940:91160,CN(C)CCN(C)C1CCC(NC2(C3(C)CCCC3)CC2)CC1,GHPUAIXPHBJOPD-UHFFFAOYSA-N
rxn:2:113456:80088,COc1cc2c(cc1OC)C(NC(CC1=NCCO1)c1ccc3c(c1)OCO3)COCC2,ZMVNYDLFUVNLMM-UHFFFAOYSA-N
rxn:2:115103:119269,COc1ccc2c(c1)C(NCc1cc(COC3CCCC(C)C3)c(C)o1)C(OC)CO2,FIGYZDPDZQGYGH-UHFFFAOYSA-N
rxn:2:115910:91160,CN(C)CCN(C)C1CCC(NOCC2CCC(F)(F)CC2)CC1,PGPNLZWSCIBHBH-UHFFFAOYSA-N
rxn:2:115914:132988,CCN(CCNC1CCCC(N(C)C)CC1)[C@H]1CCCN(C)C1,WTCQKDRRMPHNBY-ACBHZAAOSA-N
rxn:2:116020:85154,COCC(CC1CCOCC1)NC1CCCCC1CCc1ccc2c(c1)OCO2,CSJAYDYORHALTL-UHFFFAOYSA-N
rxn:2:117511:76828,COC(CNC(C)c1ccc(OC2CCCCC2)cc1)CC1CCCO1,ZSUCPEOMJXQHIA-UHFFFAOYSA-N
rxn:2:120644:133359,CCC(NCCN(C)C1CCCCC1N(C)C)C1CCCCCC1,OPCJFXGWFIYNTK-UHFFFAOYSA-N
rxn:2:121499:114351,CN1O[C@@H]2CCCC(NC34CCCC(F)(CC3)C4)[C@@H]2[C@@H]1Cc1ccccc1,LHXBHHXNEBTESB-OLTYMGONSA-N
rxn:2:122269:110753,CCC(NCc1cc(C2CCCC2)sc1OC)C1CCN(c2ccc3c(c2)OCO3)C1,BUSBFYYSELNKOJ-UHFFFAOYSA-N
rxn:2:122945:68597,COC1CCC2(CC1)CC(NCCC1CC1c1csc(C)c1)CCO2,SREJBRLQHBIDCK-UHFFFAOYSA-N
rxn:2:123447:131105,CN1CCC(Nc2cc(CC3CC4CCC3C4)nn2C)C2CCCCC21,YJJRQLFQSHTTIR-UHFFFAOYSA-N
rxn:2:124293:95908,Cc1ccc(C)c(SC2CCCCC2CNC2CC(C)CC(C)C2F)c1,WGCBRIGWZDOSDM-UHFFFAOYSA-N
rxn:2:125791:91160,CN(C)CCN(C)C1CCC(NCC2(F)CCC2)CC1,PLJVPTVYADJWQI-UHFFFAOYSA-N
rxn:2:125879:135101,CCC(N[C@H]1CCCC[C@@H]1N(C)C)C1CC2CCC1C2,MZPUQMGEOFOKTC-WAVVFAHFSA-N
rxn:2:126626:72278,COC(NC(CCC1CCCCC1)c1ccc2c(c1)CCC2)c1cc2c(cc1C)OCO2,MISZZRMETQPQER-UHFFFAOYSA-N
rxn:2:126873:72779,C=C=CCCNC1CCCCC1N1CCCC1CN(C)C,DHTWPNSCLZEHSC-UHFFFAOYSA-N
rxn:2:127110:133359,CCC(NCCN(C)C1CCCCC1N(C)C)C1CCCCC1,PIWFFBFSZDYKOJ-UHFFFAOYSA-N
rxn:2:128931:122581,Cc1c(NC2CCCCC2C2CCCN2C)c(N2CCCC2)nn1C,SNZNCKWVZOTOAD-UHFFFAOYSA-N
rxn:2:129712:129108,COCC1CCC(NCC(OC2CCCCC2C)c2ccsc2)CO1,NXPRRURYAXWATO-UHFFFAOYSA-N
rxn:2:131359:85594,CC[C@@H](COC)NC1CC(C[Si](C)(C)C)C12CCCC2,OESAGNPBMSUKJD-PCKAHOCUSA-N
rxn:2:131520:134122,CN1C2CCCC1CC(Nc1cc(C3CCCCCCC3)nn1C)C2,MLCXVKYXOIOOFP-UHFFFAOYSA-N
rxn:2:131958:68597,COC1CCC2(CC1)CC(NCC(C)c1cccc(CC3CCCCC3)c1)CCO2,PBZHKMLRQZIVQR-UHFFFAOYSA-N
rxn:2:135449:114351,CN1O[C@@H]2CCCC(NC34COCC(F)(C3)C4)[C@@H]2[C@@H]1Cc1ccccc1,MNQHVVYRCBVEMK-LBZKKDHASA-N
rxn:2:137424:91160,CN(C)CCN(C)C1CCC(N[C@]2(C)CC[C@H](C)CC2)CC1,TZBKJYPLKIDNMK-IZKRJXBMSA-N
rxn:2:137830:133317,COCC(CC1CCOCC1)NC1CCCCC1Cc1ccc2c(c1)OCO2,SYRASZGTPTUGLG-UHFFFAOYSA-N
rxn:2:137992:88979,CCCOc1cc(C)c(C(NOC(C)(C)OC)C2CCCCC2)c(C)c1,PNQNFBUELJDMLQ-UHFFFAOYSA-N
rxn:2:139309:83263,CC1CC(NCCC2CC2)CCN1CCCCN(C)C,JCAGEJZXESDEGX-UHFFFAOYSA-N
rxn:2:139785:88145,Cc1cc2c(c(C(C)(C)C)c1)OC(C)CC2NOC1CCCC2CCC21,MQLGTXYLZUCXCT-UHFFFAOYSA-N
rxn:2:66570:86625,COC(CCNC1CCCC(C2CCOC2)C1)c1ccc2c(c1)OCCCO2,RIQNMVUNJDYRAR-UHFFFAOYSA-N
rxn:2:66885:86625,COC(CCNC1CCCCC1N1CCCOCC1)c1ccc2c(c1)OCCCO2,NDSJPAPUHHNZAQ-UHFFFAOYSA-N
rxn:2:67296:98787,COC1COCCC1CNC(C)c1ccc2c(c1)OCCOCCOCCO2,FEQZEEGBKMEQGW-UHFFFAOYSA-N
rxn:2:67459:129982,CN1CC2CC(CC(Nc3[nH]ncc3N(C)C3CCCCCC3)C2)C1,BYLDPJNPGLMIKQ-UHFFFAOYSA-N
rxn:2:67478:68597,COC1CCC2(CC1)CC(NCC1CC1C1CC1c1ccc3c(c1)OCO3)CCO2,LKYXHJSKUJHEHF-UHFFFAOYSA-N
rxn:2:67481:109400,COc1cc([C@@H](CC2CC2)NC2CC3COCCN3C2)cc2c1OCO2,RGXPTPBLSIGLLE-OFLPRAFFSA-N
rxn:2:67571:133317,COCC(CC1CCOCC1)NC(CC1CCCC1)C1COc2ccccc2O1,GJJAQESBFZFZDW-UHFFFAOYSA-N
rxn:2:68045:158038,COCOc1ccc(C)cc1-c1cccc2c1C(NCC1CC3(CCCCCC3)O1)CO2,MCHXTPGQTCJTKB-UHFFFAOYSA-N
rxn:2:68597:101482,COC1CCC2(CC1)CC(NCc1cccc(CC3CCOCC3)c1)CCO2,VMZDHFVJQMLUTK-UHFFFAOYSA-N
rxn:2:68597:128909,COC1CCC2(CC1)CC(Nc1ccc(CN3CCOCC3C)cc1)CCO2,ZFYPMXWRMNJMQM-UHFFFAOYSA-N
rxn:2:68597:144182,COC1CCC2(CC1)CC(NC(c1cccc(C)c1)c1nnc(CC3CC3)o1)CCO2,NXKXVHIUQJACFT-UHFFFAOYSA-N
rxn:2:68597:81423,COC1CCC2(CC1)CC(NCCC1CC(c3ccc4c(c3)OCO4)C1)CCO2,LAMMHYHVVLSJTR-UHFFFAOYSA-N
rxn:2:68921:76670,Cc1ccc(C)c(C(CSC2CCCCC2)NOC2CCC3CCC32)c1,UELVYBGJZRTGEM-UHFFFAOYSA-N
rxn:2:69577:142268,COC1CCCCC1CCNC(C#CN1CCOCC1)c1ccc2c(c1)OCO2,CONVOPYEEIEVTA-UHFFFAOYSA-N
rxn:2:69577:96840,COC1CCCCC1CCNC(CCC1CCCC1)c1ccc(C)o1,AYDKCMKOOBVZBM-UHFFFAOYSA-N
rxn:2:69585:98787,COC1COCCC1CNC1CCCC1CCc1ccc2c(c1)OCO2,ROJIUBGGPOZTLZ-UHFFFAOYSA-N
rxn:2:70523:86625,COC(CCNC1CCCC1N1CCCCCCC1)c1ccc2c(c1)OCCCO2,RHZZBEGDJZUQQT-UHFFFAOYSA-N
rxn:2:70629:75001,CN(C)C1CCCc2oc(NC3CC4CC3N(C)C4)c(C3CCCC3)c21,GCBIEFMUERMWCD-UHFFFAOYSA-N
rxn:2:70723:91223,Cc1cccc(CCC(NC[C@@H]2CCCC[C@@H]2F)C2CCCCC2)c1C,YIZVXENUUIHMAR-NTZARQNWSA-N
rxn:2:70828:145434,COc1cccc2c1OCCC(CN1CCCCC1)C2NCC1CC2COCC2O1,KXTAAMLMVQVJCD-UHFFFAOYSA-N
rxn:2:70950:83848,CN1CCCC(Nc2nc(N(C)C3C4CC5CC(C4)CC3C5)no2)CC1,YENZBXILNCEDJI-UHFFFAOYSA-N
rxn:2:71475:113655,CC1(C)CCCOC1CNCC#Cc1cccc(COC2CCCCC2)c1,MPRSBOXGXGLHFI-UHFFFAOYSA-N
rxn:2:71825:86625,COC(CCNC1CCC(CC2CC2)CC1)c1ccc2c(c1)OCCCO2,FPYOYYXXMNCDNT-UHFFFAOYSA-N
rxn:2:71859:100839,COc1cc(C2CC2CNC2CC(CN3CCCCC3)C2)cc2c1OCO2,QVKFUZVBWBWLBJ-UHFFFAOYSA-N
rxn:2:72101:85236,CN1CCCC(N(C)Cc2ccc(CNC3CCC(OC4CC4)CC3)o2)C1,XJROXHGEAYMJFW-UHFFFAOYSA-N
rxn:2:72493:85458,CC(CCC1CCC1)NCCN(C)C1CCC(N(C)C)CC1,QCNUBCHXAHYEDT-UHFFFAOYSA-N
rxn:2:72997:112138,COC1CC(C)CCC1NCCOC(C)c1cc2c(cc1C)OCCO2,RMIQHVUJXWRHLN-UHFFFAOYSA-N
rxn:2:73183:130940,COC1COCCC1NCc1ccc(CN2CCCC2C2CCCC2)o1,YBOZDMIPBHMQEL-UHFFFAOYSA-N
rxn:2:73464:113071,Cc1nn(C(C)(C)C)c(NC2CCCc3ccc(C4CCCCC4)cc32)c1C1CCC1,NXKROVYVYIYMIM-UHFFFAOYSA-N
rxn:2:74555:116028,CN(CC1CC1)CC1CCCCCC1N[C@]1(C)C[C@H](N(C)C)C1,NZEPVCXEUSUMMI-AUDHUZCDSA-N
rxn:2:74601:100062,COC1CCCCCCC1NC(CCC(C)C)c1ccc2c(c1)CC(C)O2,VHJZQBRYGBKDDS-UHFFFAOYSA-N
rxn:2:74734:133359,CCC(NCCN(C)C1CCCCC1N(C)C)C1CCC1,HAPHQQOFXWLTPY-UHFFFAOYSA-N
rxn:2:75326:118493,CN1CCC[C@H](N(C)CCNC2CC3(CC4CCC3C4)C2)C1,JDTFBMIIKKZTLC-NNGLDNROSA-N
rxn:2:75502:91160,CN(C)CCN(C)C1CCC(N[C@]2(C)CC[C@@H](C)CC2)CC1,TZBKJYPLKIDNMK-HFNQLMIASA-N
rxn:2:76016:160157,COC1CCCCC1NC(CCN1CCC(C)CC1)c1ccc2c(c1)OCCO2,OQAKMWHSXHWBPI-UHFFFAOYSA-N
rxn:2:76522:76670,Cc1ccc(C)c(C(CSC2CCCCC2)NC2CCC(C)CC2F)c1,QIQHNLWSUCZCBK-UHFFFAOYSA-N
rxn:2:76539:81281,CC(CCCN(C)C1CCCC1)NC1(C)CC(N(C)C)C1,BSYDXBKUKFSEFS-UHFFFAOYSA-N
rxn:2:76654:140330,CN1CC[C@H](N(C)CCNC2CC3CCC24CCCC34)C1,WMYYLEZZWSSCME-MVHQMTIDSA-N
rxn:2:76854:162560,Cc1ccc(C)c2c(C(C)NC3CCCCCCCCCCC3)c(N(C)C)[nH]c12,VQXOTGPQCOTWAR-UHFFFAOYSA-N
rxn:2:76882:83848,CN1CCCC2(CCCCC2Nc2nc(N(C)C3C4CC5CC(C4)CC3C5)no2)C1,JNIOMJNVNAZUHD-UHFFFAOYSA-N
rxn:2:77346:171622,COc1ccc2c(c1)C(NC1CCCc3c1n(C)c1ccc(C4CCCCC4)cc31)CC1(CCC1)O2,DCSJOMNXZYLRDB-UHFFFAOYSA-N
rxn:2:77927:91160,CN(C)CCN(C)C1CCC(NOCC2(F)CCC2)CC1,BSROIMRPUOMNKK-UHFFFAOYSA-N
rxn:2:78879:104736,COC1CC(C)CCC1NC(CCN1CCCC1)c1ccc2c(c1)OCCO2,KZTAGKVBIISMBY-UHFFFAOYSA-N
rxn:2:78879:79585,COC1COCCC1NC(CCN1CCCC1)c1ccc2c(c1)OCCO2,HYQUTVJNFBFCNU-UHFFFAOYSA-N
rxn:2:79542:83848,CN1CCCC2(CCC2Nc2nc(N(C)C3C4CC5CC(C4)CC3C5)no2)C1,LRMFQPLKLIWJIL-UHFFFAOYSA-N
rxn:2:79585:78879,COC1COCCC1NC(CCN1CCCC1)c1ccc2c(c1)OCCO2,HYQUTVJNFBFCNU-UHFFFAOYSA-N
rxn:2:79873:94905,COC1COc2cc(C(C)C)ccc2C1NCC1CCC(COC2CCCCC2)O1,OPBOUKCGDMCYGP-UHFFFAOYSA-N
rxn:2:79973:94905,COC1COc2cc(C)ccc2C1NCC1CCC(COC2CCCCC2)O1,RZROIXNHHFGVBK-UHFFFAOYSA-N
rxn:2:79973:95668,COC1COc2cc(C)ccc2C1NCC1CCC(COC2CCCCC2C)O1,CFINTMJCFLSPRP-UHFFFAOYSA-N
rxn:2:80042:106485,COc1ccc(OC)c(C(CC2=NCCO2)NCC2(F)COCCOC2)c1,ZNRHGKBRWFWDKM-UHFFFAOYSA-N
rxn:2:81138:121694,CN(C)CCN1CCCC1CNC1CCN(CC2CC2)CC1F,NFUNFQBTACBARQ-UHFFFAOYSA-N
rxn:2:81423:68597,COC1CCC2(CC1)CC(NCCC1CC(c3ccc4c(c3)OCO4)C1)CCO2,LAMMHYHVVLSJTR-UHFFFAOYSA-N
rxn:2:81991:121694,CN(C)CCN1CCCC1CNC1CCCCCC1F,WWEVAICKRAHCHK-UHFFFAOYSA-N
rxn:2:82270:100839,COc1cc(C2CC2CNC2CC(CN3CCCCCC3)C2)cc2c1OCO2,LGDVUUIUVHSKBQ-UHFFFAOYSA-N
rxn:2:82818:115567,COC1COc2ccccc2C1NCC1CCC(COC2CCCC(C)C2)O1,PFEWPWDAFXKMGW-UHFFFAOYSA-N
rxn:2:82818:96847,COC1COc2ccc(C)cc2C1NCC1CCC(COC2CCCC(C)C2)O1,FMCSSISQADEOFU-UHFFFAOYSA-N
rxn:2:83848:101188,CN1CCC2(CCCC2Nc2nc(N(C)C3C4CC5CC(C4)CC3C5)no2)C1,CXFKMVROMCJADE-UHFFFAOYSA-N
rxn:2:83848:102939,CN1CCC(Nc2nc(N(C)C3C4CC5CC(C4)CC3C5)no2)CC1,YJMKSTQRAHTIDC-UHFFFAOYSA-N
rxn:2:83848:141362,CN1CCCC2(CCCC2Nc2nc(N(C)C3C4CC5CC(C4)CC3C5)no2)C1,XQJILAKOZDGUOV-UHFFFAOYSA-N
rxn:2:84033:94905,COC1COc2c(C)cccc2C1NCC1CCC(COC2CCCCC2)O1,OQQCFEJUEUVDES-UHFFFAOYSA-N
rxn:2:84473:106766,COc1cc(C2CC2CCNC2CCC3CCCN3C2)cc2c1OCO2,VKHQVQXJILLKJA-UHFFFAOYSA-N
rxn:2:84473:136997,COc1cc(C2CC2CCNC2CCC(CC3CCOCC3)CC2)cc2c1OCO2,JGMSCRJBXXYTES-UHFFFAOYSA-N
rxn:2:84473:87494,COc1cc(C2CC2CCNC2CCC(N3CCCC3)CC2)cc2c1OCO2,XBGXGFIUGMPUFS-UHFFFAOYSA-N
rxn:2:84473:89451,COc1cc(C2CC2CCNC2CCCc3nc(N4CCCCC4)sc32)cc2c1OCO2,VPRAOBWEITUKSR-UHFFFAOYSA-N
rxn:2:85094:94905,COC1COc2c(C(C)C)cccc2C1NCC1CCC(COC2CCCCC2)O1,OWUHJOGMDPAFIS-UHFFFAOYSA-N
rxn:2:85590:100839,COc1cc(C2CC2CNC2CC(CN3CCCC3)C2)cc2c1OCO2,QKSDCBFGCUDNHB-UHFFFAOYSA-N
rxn:2:85963:122201,COC(CNC(COC1CCOCC1)c1ccc(C)s1)C1CCC(C)O1,OKKSROONWAMGPY-UHFFFAOYSA-N
rxn:2:86382:127761,CC1CCCCN1CCCCNC1CCCCC1N(C)C,YFYQAFFXYJSGDN-UHFFFAOYSA-N
rxn:2:86625:100327,COC(CCNC1CC(C)CC2(CC2)C1)c1ccc2c(c1)OCCCO2,KVHZBKBNRXDKCP-UHFFFAOYSA-N
rxn:2:86625:101617,COC(CCNC1CCC1C1CCCC1)c1ccc2c(c1)OCCCO2,CWIYWPVIEYUAKM-UHFFFAOYSA-N
rxn:2:86625:101712,COC(CCNC1CCCC12CCOCC2)c1ccc2c(c1)OCCCO2,IFYWOBGBGLILPO-UHFFFAOYSA-N
rxn:2:86625:104828,COC(CCNC1CCC(C)CC1CN1CCCCC1)c1ccc2c(c1)OCCCO2,CAWYOOMAYSUNMV-UHFFFAOYSA-N
rxn:2:86625:105898,COC(CCNC1CC(C2CCOCC2)C1)c1ccc2c(c1)OCCCO2,CMKXWXRJZCXSAW-UHFFFAOYSA-N
rxn:2:86625:106766,COC(CCNC1CCC2CCCN2C1)c1ccc2c(c1)OCCCO2,VHFCIEPUBFUXTE-UHFFFAOYSA-N
rxn:2:86625:109191,COC(CCNC1CCCN2CCCC2C1)c1ccc2c(c1)OCCCO2,QNSHZOCITQXZHH-UHFFFAOYSA-N
rxn:2:86625:111635,COC(CCNC1CCCCC1CC1CC1)c1ccc2c(c1)OCCCO2,VDYWMYKAMBYGHG-UHFFFAOYSA-N
rxn:2:86625:117887,COC(CCNC1CCCC(N2CCOCC2)C1)c1ccc2c(c1)OCCCO2,XJURBXILPWCHIK-UHFFFAOYSA-N
rxn:2:86625:118683,COC(CCNC1CCCCC1C1COC1)c1ccc2c(c1)OCCCO2,AQBYNNIMQUGDHD-UHFFFAOYSA-N
rxn:2:86625:121424,COC(CCNC1CC2(CCOCC2)C1)c1ccc2c(c1)OCCCO2,KVZHKUYGCBXQIM-UHFFFAOYSA-N
rxn:2:86625:122557,COC(CCNC1CCCCC1N1CCOCC1)c1ccc2c(c1)OCCCO2,AJGLXJPMOOVNCJ-UHFFFAOYSA-N
rxn:2:86625:123286,COC(CCNC1CCC(N2CCOCC2)CC1)c1ccc2c(c1)OCCCO2,ZWKPXGOJXVOXHQ-UHFFFAOYSA-N
rxn:2:86625:125566,COC(CCNC1CCCCC1C1CCOC1)c1ccc2c(c1)OCCCO2,KTCJNLOEUIUDSK-UHFFFAOYSA-N
rxn:2:86625:126228,COC(CCNC1CCC(C2COC2)CC1)c1ccc2c(c1)OCCCO2,GCMKQNNMJBBZFH-UHFFFAOYSA-N
rxn:2:86625:126322,COC(CCNC1CCCC1C1CCCC1)c1ccc2c(c1)OCCCO2,KMHOGHATXREFKK-UHFFFAOYSA-N
rxn:2:86625:128598,COC(CCNC1CCCC1N1CCCSCC1)c1ccc2c(c1)OCCCO2,IUOXXMFOIAFYCK-UHFFFAOYSA-N
rxn:2:86625:128935,COC(CCNC1CCC(C)CC1CN1CCCCCC1)c1ccc2c(c1)OCCCO2,MBUMKZFIBDBFNN-UHFFFAOYSA-N
rxn:2:86625:132416,COC(CCNC1CCCCC1C1CCCO1)c1ccc2c(c1)OCCCO2,HWCUWEITSAFAOA-UHFFFAOYSA-N
rxn:2:86625:132754,COC(CCNC1CCC(C2CCOCC2)CC1)c1ccc2c(c1)OCCCO2,ZGLOICFSNVXDTK-UHFFFAOYSA-N
rxn:2:86625:133891,COC(CCNC1CCC(N2CCCOCC2)CC1)c1ccc2c(c1)OCCCO2,DLAZUUBCZYEBSO-UHFFFAOYSA-N
rxn:2:86625:133925,COC(CCNC1CCC(CC2CCCC2)CC1)c1ccc2c(c1)OCCCO2,FYOPUMHWKHWBHU-UHFFFAOYSA-N
rxn:2:86625:137994,COC(CCNC1CCC(N2CCCCC2)CC1)c1ccc2c(c1)OCCCO2,YRTDOOWQFYTFDC-UHFFFAOYSA-N
rxn:2:86625:66885,COC(CCNC1CCCCC1N1CCCOCC1)c1ccc2c(c1)OCCCO2,NDSJPAPUHHNZAQ-UHFFFAOYSA-N
rxn:2:86625:67647,COC(CCNC1CCCCC1C1CCCCO1)c1ccc2c(c1)OCCCO2,UOLKAJZLAKFVQZ-UHFFFAOYSA-N
rxn:2:86625:69865,COC(CCNC1CCC(C)CC1CN1CCCCCCC1)c1ccc2c(c1)OCCCO2,MAKCXNHZRKNHLW-UHFFFAOYSA-N
rxn:2:86625:71825,COC(CCNC1CCC(CC2CC2)CC1)c1ccc2c(c1)OCCCO2,FPYOYYXXMNCDNT-UHFFFAOYSA-N
rxn:2:86625:74190,COC(CCNC1CCCC1CC1CCC1)c1ccc2c(c1)OCCCO2,MRSYWIREVYYXCH-UHFFFAOYSA-N
rxn:2:86625:82033,COC(CCNC1CC2CCCCN2C1)c1ccc2c(c1)OCCCO2,ISUSUTARNNIUKR-UHFFFAOYSA-N
rxn:2:86625:87315,COC(CCNC1CCCCC1OC(C)C)c1ccc2c(c1)OCCCO2,QMVADMHSLGEOCC-UHFFFAOYSA-N
rxn:2:86625:87494,COC(CCNC1CCC(N2CCCC2)CC1)c1ccc2c(c1)OCCCO2,QUURDGZVBJVWHR-UHFFFAOYSA-N
rxn:2:86625:90537,COC(CCNC1CCCCC1C1CC1)c1ccc2c(c1)OCCCO2,ZEYGNYITGVSLIX-UHFFFAOYSA-N
rxn:2:86625:96042,COC(CCNC1CCCN(C2CCCC2)C1)c1ccc2c(c1)OCCCO2,MCKAIPUWONUGES-UHFFFAOYSA-N
rxn:2:86746:133736,COc1ccc(C)c2c1CCOCC2NCC1CCC(COC2CCOCC2)O1,NTCDOODDUIYTTL-UHFFFAOYSA-N
rxn:2:86746:96847,COC1COc2ccc(C)cc2C1NCC1CCC(COC2CCOCC2)O1,DTJWTCBYLXUYFW-UHFFFAOYSA-N
rxn:2:88510:104771,CC1CCC(Oc2ccccc2CCNC2CC3CCCN3C(C)(C)C2)CC1,LIGIHTTXIPLUGH-UHFFFAOYSA-N
rxn:2:89597:158428,COc1ccccc1/N=c1/ncc2c([nH]1)CC(C)CC2NCC1CCC2COCCC2O1,WZVAGZZXYQXXFR-UHFFFAOYSA-N
rxn:2:89936:106485,COc1ccc(OC)c(C(CC2=NCCO2)NCCOC2CCOCC2)c1,HINSXZZLXYJEOL-UHFFFAOYSA-N
rxn:2:90250:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCC1CCC2COCC2O1,RLQLZCNBDBOMBW-UHFFFAOYSA-N
rxn:2:90580:116179,CS[C@H]1C[C@H](CNC(C)CC(C2CCCN(C)C2)N(C)C)C1,SHFNABKENXVFNH-UUVSYJBKSA-N
rxn:2:90580:81396,CS[C@H]1C[C@H](CNC2CC(C(C)(C)C)CN(C)C2C)C1,KNVFRQSZGDQDJJ-BMJNOSDVSA-N
rxn:2:90884:115335,Cc1ccc(CC(CCC2CCCC2)N[C@H]2CCCC[C@@H](F)C2)cc1C,XEVDEZGXTNICTB-NHIDMIJISA-N
rxn:2:91160:103192,CN(C)CCN(C)C1CCC(NC2(C)CCCCCC2)CC1,SEJJQOIJPXRKTK-UHFFFAOYSA-N
rxn:2:91160:119046,CN(C)CCN(C)C1CCC(NC2(C)CCCCC2)CC1,DHIFGVYYGJBQKZ-UHFFFAOYSA-N
rxn:2:91323:119404,COCC#Cc1ccccc1C(C)NCC1COCCOCCOCCOCCO1,HZNJCUOMLCHCAL-UHFFFAOYSA-N
rxn:2:92433:98895,COc1ccc(OC(C)C)cc1C(NOCC[Si](C)(C)C)C1CCCCC1,ASLZQLODRDRNAV-UHFFFAOYSA-N
rxn:2:92456:136997,COC(CNC1CCC(CC2CCOCC2)CC1)c1ccc2c(c1)OCO2,OBTLTVGJEQCEDA-UHFFFAOYSA-N
rxn:2:92456:139821,COC(CNC1CCCCC1CN1CCOC2CCCC21)c1ccc2c(c1)OCO2,GZRZVLVGULHAOW-UHFFFAOYSA-N
rxn:2:92456:94795,COC(CNC1CCCC1CN1CCOC2CCCCC21)c1ccc2c(c1)OCO2,CTTPGSHUIRRGEC-UHFFFAOYSA-N
rxn:2:94255:121694,CN(C)CCN1CCCC1CNOCC1CCOCC1,SRZUVLOPWIGJSM-UHFFFAOYSA-N
rxn:2:94672:104426,CCC(CN(CC)C1CCCCC1)NC1CCCC(N(C)C)C1,JITWPPUCEGARNM-UHFFFAOYSA-N
rxn:2:94795:100773,COC1C(CNC2CCCC2CN2CCOC3CCCCC32)C1c1ccco1,OQVPIQVFGNKZHI-UHFFFAOYSA-N
rxn:2:94905:79973,COC1COc2cc(C)ccc2C1NCC1CCC(COC2CCCCC2)O1,RZROIXNHHFGVBK-UHFFFAOYSA-N
rxn:2:94905:84033,COC1COc2c(C)cccc2C1NCC1CCC(COC2CCCCC2)O1,OQQCFEJUEUVDES-UHFFFAOYSA-N
rxn:2:94905:85094,COC1COc2c(C(C)C)cccc2C1NCC1CCC(COC2CCCCC2)O1,OWUHJOGMDPAFIS-UHFFFAOYSA-N
rxn:2:94905:96805,COC1COc2ccc(C(C)C)cc2C1NCC1CCC(COC2CCCCC2)O1,DMEXAEDNNKWFJJ-UHFFFAOYSA-N
rxn:2:95529:92456,COC(CNC1CCOCC1CN1CCCCC1)c1ccc2c(c1)OCO2,RVTDRLANRWSUPH-UHFFFAOYSA-N
rxn:2:95668:79973,COC1COc2cc(C)ccc2C1NCC1CCC(COC2CCCCC2C)O1,CFINTMJCFLSPRP-UHFFFAOYSA-N
rxn:2:95668:96847,COC1COc2ccc(C)cc2C1NCC1CCC(COC2CCCCC2C)O1,VSYFMDISALSIQA-UHFFFAOYSA-N
rxn:2:95786:123042,C[C@H]1CCCCC1NC1(C)CCN(CCCN(C)C)CC1,DNHBMABLFHJCJZ-BHWOMJMDSA-N
rxn:2:96296:137269,CN1CCN(CC2CCCCCC2NCCc2ccc([Si](C)(C)C)cc2)CC1,NCVQIZRAHGFMAI-UHFFFAOYSA-N
rxn:2:96455:133359,CCC1CCCC(CNCCN(C)C2CCCCC2N(C)C)N1C,YEJJMHLEFBIASS-UHFFFAOYSA-N
rxn:2:98787:132902,COC1COCCC1CNC(CCC1CCCCC1)Cc1cccs1,QEAAVOOGHGNZSX-UHFFFAOYSA-N
rxn:2:99059:67296,COCC(CC1CC1)NC(C)c1ccc2c(c1)OCCOCCOCCO2,YGMMFVUOUUZHMH-UHFFFAOYSA-N
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DF99936391F5E8BD_B605667306AA08C0_6041_UN,COC1(COC1)C2=CC=C(C=C2)NCC3(OC)CCOC3,PWQNFAFONYQHEN-UHFFFAOYSA-N
E0F4C0CB23569F0D_0E296F9AED9C7B7E_6029_UN,N(C1C3CCC1CC2=C(C=CC=C2)C3)[S](C4=CC(=CC(=C4)OCCBr)F)(=O)=O,MDVGQCVNDRODCM-UHFFFAOYSA-N
E2BE479E0A1B050B_76130DC8BE50079C_6041_UN,C1(=CC=C(C=C1)CN2CCCC2)NCCCO[Si](C)(C)C,DGTFRRVGGYWXLQ-UHFFFAOYSA-N
E32B56EBC23BC501_27434500E9A496AA_6038_DP,N(C1=C(C(=CC=C1)Br)Cl)C([C@@H]2CC(CN2)C34CC(C3)C4)=O,FRKDCTDZHOVRJW-UIHGYWLPSA-N
E4A8565DFAA83297_9289D3294A8F6FAA_6031_UN,O(C(=O)C13CC(C1)(C2=CC=CC=C2)C3)CC4CC4(Cl)Cl,QFWDIUKIXIGNDZ-UHFFFAOYSA-N
E4D290CB4E071B02_90FD3146F49D5E1F_6041_UN,NOCC1=CC=C(C=C1)NC2=C(OCC)C=CC(=C2)F,DYWJZVJHVDUAPL-UHFFFAOYSA-N
E53EDDD4DFF8279F_F041ACC74207CB07_6029_UN,N(C2=C1C3CCC(C1=CC=C2)O3)[S](C4=CC(=C(C)C=C4)CCl)(=O)=O,CSFUJGXJLGUWDB-UHFFFAOYSA-N
EBFA41D33645E75F_CAA53358B723E3FA_6038_DP,N1C2CCC1C3=C2C=CC(=C3)NC(=O)CC4=CC(=CC(=C4)F)[N](=O)=O,OWFYAFZAPXCKDQ-UHFFFAOYSA-N
EC7165698214183B_5C5904BDA259B3F1_6041_UN,C1(=CC(=CC=C1)CN2CCOCC2)NCC(N(C)C)C3CC3,AAJNMUYYGABKBX-UHFFFAOYSA-N
ECA713FFECB63F27_596BBF16418171C4_6029_UN,N(C1C3CCC1CC2=C(C=CC=C2)C3)[S](C4=C(C=CC(=C4)O)I)(=O)=O,AATHJXKOWRFKEN-UHFFFAOYSA-N
ECC42D327F7CE09C_00D5365B0865D13C_6029_UN,N(C1CC2(C1)C3CCC(C2)C3)[S](C4=CC=CC(=C4)C(F)=C)(=O)=O,UUOHEVJMRUAYPC-UHFFFAOYSA-N
ED22F330D9F755E1_24CCF87946B2F1FA_6041_UN,COC(OC)(OC)C1=CC(=CC=C1)NCC(N2CCOCC2)C3=CC=CS3,VVSPSHRUSCUUIC-UHFFFAOYSA-N
EDEC74C0942B2FCA_325A4848CC4F1F87_6031_UN,O(C(=O)C13CC(C1)(C2=CC=CC=C2)C3)CC4=CC(=C(C=C4)I)C(F)(F)F,OHZWIWSSAAODOK-UHFFFAOYSA-N
EF90B07B6BD1CDFB_3F666E9ED722A5E4_7022_UN,C1(=CC2=C(C=C1)CC3=C2C=CC=C3)NC[C@@H]4COC[C@H]4N(C)C,AMMAFXYKRNLWJN-OXQOHEQNSA-N
F094DA45F83A7BF7_82F3B3079EED3908_6041_UN,C1(=CC(=CC=C1)CN2CCOCC2)NCCCO[Si](C)(C)C,GFYWQLBNWHKDBM-UHFFFAOYSA-N
F0F56476D660159D_68A2360E4C204434_6029_UN,N(C2=C1C3CCC(C1=CC=C2)O3)[S](C4=CC(=CC(=C4)CBr)F)(=O)=O,LAKZFHRQYORTNW-UHFFFAOYSA-N
F242D7A2B48D64F7_631EF5105A1E0794_6038_DP,N(C1=C(C(=CC=C1)F)I)C([C@@H]2CC(CN2)C34CC(C3)C4)=O,ZPKNXHFORBJRSD-UIHGYWLPSA-N
F32949FE72785631_0842CC64CAD7B768_6029_UN,N(C12CC(C1)OC2)[S](C4=CC3=C(C=C[N]3CCOC)C=C4)(=O)=O,FGDWUUWQWSFMKS-UHFFFAOYSA-N
F3A91C0C9CC493BE_3B959A2D33170F58_6041_UN,COC1(COC1)C2=CC=C(C=C2)N[C@H]4[C@H](C3=NC=C[N]3C)OCCC4,BWTGCXFHEDWZFE-IAGOWNOFSA-N
F405DC92382FB8DF_0B42DB79088EE5C9_6041_UN,CC1=C(C=C(C(=C1)NC2=CC(=C(C=C2)F)C)[N](=O)=O)C,UVVXIMXRXNQVRO-UHFFFAOYSA-N
F4BEC2C3BF0603B2_665864ABEA9361C2_6029_UN,N(C1C3CCC1CC2=C(C=CC=C2)C3)[S](C4=CC(=CC(=C4F)CBr)Cl)(=O)=O,AGNSIIIYTDBAPN-UHFFFAOYSA-N
F58331347262E832_2E05308241579B8A_6041_UN,C1(=CC2=C(C=C1)OCC2)NC3=CC(=C(C)C=C3[N](=O)=O)F,VVBJCQLABDNLKW-UHFFFAOYSA-N
F5D8530FFBA04CB7_0017FCA672AE658E_6028_UN,N(C2=C1C3CCC(C1=CC=C2)O3)[S](C4=NC=C[N]4C5=CC=C(C=C5)Cl)(=O)=O,CMNFNOLTLOPESV-UHFFFAOYSA-N
F65D97B46DFB148F_C74EE6C4B9D72828_6038_UN,C[Si](C)(C)OCCCNC(=O)C1=CSC(=N1)C2=CC3=C(C=C2)OCO3,MBGMFEPNSZPNSO-UHFFFAOYSA-N
F79EA1EC32684EC7_B45F7334A49D9E29_6038_DP,N(C1=CC2=C(N=C1)C(=C(F)C=C2)F)C([C@@H]3C[C@@H]4CNC[C@H](C3)C4)=O,HZAPQVCSQWGIFT-PTEHBNRSSA-N
F8216FD2FE31B893_799264858E4A39B7_6041_UN,C1(=CN=C(C=C1)C=C)NCC2=C(C=C(C(=C2)[N](=O)=O)F)F,LXMQVZWZJUZSAA-UHFFFAOYSA-N
F88CFAE925ACAD95_AD7B9E8261C30C56_6041_UN,C[N]1N=C(C=C1N[C@@H]2C[C@@H](CN(C)C)C2)C3CCCC3,AAOBNUVLZPMZQO-MQMHXKEQSA-N
FB8814C3BA489B9E_C7E92EA407888405_6029_UN,N(C2=C1C3CCC(C1=CC=C2)O3)[S](C4=C(F)C=CC(=C4)CBr)(=O)=O,PLJLMDHARJCHGY-UHFFFAOYSA-N
FC53B767CBF6FFC6_4253FF7C204E24B2_6041_UN,NOCC1=CC(=CC=C1)NCC2=CC(=C(OCC)C=C2)F,BVXDJCVHNRQFKR-UHFFFAOYSA-N
FCC0053DE0E47FAB_4D800D23C077334E_7022_UN,C1(=CC=C(C=C1)CN2CCOCC2)NCCCO[Si](C)(C)C,BLIXVIPCPJZPIA-UHFFFAOYSA-N
FCC0053DE0E47FAB_9DE7DE886B51BA86_6041_UN,C1(=CC=C(C=C1)CN2CCOCC2)NCCCO[Si](C)(C)C,BLIXVIPCPJZPIA-UHFFFAOYSA-N
FE3DF7F965E105E2_DA1324C88564CB36_6031_UN,O(C(=O)CC1=C[NH]C2=C1C=CC=C2Br)CC3NC4CC3C=C4,PWGYMMLUNIABBZ-UHFFFAOYSA-N
FEA1C88E80332CF2_6564715F616AC6F2_6038_DP,N(C1=C(C=CC(=C1)N2CCOC2=O)F)C(CC4=CC3CCC(N3)C4)=O,GAVRFJFGXYENHN-UHFFFAOYSA-N
FEBAD940940FA3A2_0CCD0A0B1199F19F_6038_UN,N(C1=C(C(=CC(=C1)C#N)F)Cl)C(=O)C24CC(C2)(C3=CC=CC=C3)C4,RKOGKMUSDBMRFD-UHFFFAOYSA-N
FEE26AF94975DB1B_66EA6D4D0D7EC426_6041_UN,CC1=CC(=C(C)S1)NCC2=C(C=C(C(=C2)[N](=O)=O)F)F,QXVJJHPBKHBZTO-UHFFFAOYSA-N
FF1CD3AE7B392B20_FE96A4021A243BA3_6035_UN,O(C2(CC1CO1)CCOC2)C4=C3C=C(C=CC3=CC=C4)Br,SGDGGDWNJNLUSN-UHFFFAOYSA-N
rxn:2:100232:114498,CCC(CN1CCC(N(C)C)CC1)NC[C@@H]1CC[C@@H]1F,BGCMMOIJGVNSAJ-SFIRGFGWSA-N
rxn:2:101809:128918,COCCOc1ccc2c(c1)CCCC2NC(c1ccc2c(c1)CCCO2)C1COCCO1,KUBPFKSJVZJJSF-UHFFFAOYSA-N
rxn:2:104771:110052,CN(C)[C@@H]1CCC[C@H]1NC1CC2CCCN2C(C)(C)C1,JIWUPWBKMYNKMA-QDIHITRGSA-N
rxn:2:104771:114147,CN(C)[C@H]1C[C@@H](CNC2CC3CCCN3C(C)(C)C2)C1,BCKGTRZMCOBYLB-XNBUQLGVSA-N
rxn:2:105898:108624,CC1CCc2nn(CCN(C)C)c(NC3CC(C4CCOCC4)C3)c21,KSVDFHCMFBDAFZ-UHFFFAOYSA-N
rxn:2:106465:130227,CCN1C(CN[C@H]2CCC[C@@H]2N(C)C)CCCC1C(C)C,ZUUMAWBCEPLLOF-IKJBURDNSA-N
rxn:2:106896:136189,CCC(C)CN1CCC(N[C@@H]2CC[C@H](N(C)C)C2)CC1,VNLCLKHLCZFQAK-XMKPYSNPSA-N
rxn:2:107040:133317,COCC(CC1CCOCC1)NCC1CC1c1ccc2c(c1)OCCCO2,GJQUOVHDLNALFM-UHFFFAOYSA-N
rxn:2:107060:112459,COCOc1ccc2c(c1)COCC2NCCC1CCC(c2ccc3c(c2)OCO3)CC1,DJIUTHKTCVOUDK-UHFFFAOYSA-N
rxn:2:107381:108555,CC1CCN(CCC(C)CNC2CC(N(C)C)C2)CC1,FAASFKJJIDDQHE-UHFFFAOYSA-N
rxn:2:108619:117370,CCCC(C)CN1CCC(N[C@H]2CC[C@H](N(C)C)C2)CC1,ULGVTXUSQUDUOS-BEEDKBRMSA-N
rxn:2:108619:122452,CCC(C)CN1CCCCC1CN[C@H]1CC[C@H](N(C)C)C1,CEDOQLWVNHDRNQ-SAGYGOJTSA-N
rxn:2:108619:125657,CCCN1C(C)CCCC1CN[C@H]1CC[C@H](N(C)C)C1,CFLOURHXMPNOGF-YZUHTNEWSA-N
rxn:2:108619:126131,CC(CCCN1CCCCC1)N[C@H]1CC[C@H](N(C)C)C1,ZSKWWYJHLIOPTH-BSOSBYQFSA-N
rxn:2:108619:134018,CC(C)CCN1CCC(N[C@H]2CC[C@H](N(C)C)C2)CC1,ZLUUDDYNQPBULT-IRXDYDNUSA-N
rxn:2:108619:135290,CCC1CCC(N[C@H]2CC[C@H](N(C)C)C2)C(CN(CC)C2CC2)C1,OJHOQDKNLKFQLC-USUYWTDXSA-N
rxn:2:108619:135552,CCCCN1C(C)CCCC1CN[C@H]1CC[C@H](N(C)C)C1,FRVURZCOJPMYTR-SAGYGOJTSA-N
rxn:2:108619:136817,CCC(CCN1CCCCC1)N[C@H]1CC[C@H](N(C)C)C1,HJRRDZHOHHZDPT-BSOSBYQFSA-N
rxn:2:109227:108619,CC(CCCC1CCCN(C)C1)N[C@H]1CC[C@H](N(C)C)C1,WXNCFRFNHJDCFQ-FOIPXRHGSA-N
rxn:2:109523:79121,CCN1CCC(CCC(C)NC2C(C)C(OC)C23CCC3)C1,XGJJOQQSODIOBP-UHFFFAOYSA-N
rxn:2:110233:69184,Cc1ccc(O[C@@H]2CCCCC[C@@H]2NC2CC([Si](C)(C)C)C23CCC3)cc1,KWKHCXVNJNBROC-SCUZDCGXSA-N
rxn:2:110292:117382,CCC(CN(C)C1CCCN(C)C1)N[C@H]1C[C@H](N(C)C)C1,AIJDCQBWEBIKJK-PQCUMEFNSA-N
rxn:2:110292:132798,CCC(CN(C)C1CCCN(C)C1)N[C@H]1C[C@@H](N(C)C)C1,AIJDCQBWEBIKJK-MMBWHQMPSA-N
rxn:2:115775:127131,CC(CCCC1CC1)NCCN1CCC[C@H](N(C)C)C1,RLBHNLFZDZTVRW-LWKPJOBUSA-N
rxn:2:115897:129772,Cc1nc(N(C)C2CCC(C)CC2)c(NC2CCN(C)C23CCC3)[nH]1,BJMLFGOUHZRBGS-UHFFFAOYSA-N
rxn:2:116514:114160,COC(CNc1cccc([C@H]2[C@@H](F)[C@@H](F)C[C@@H](F)[C@H]2F)c1)C1CCOCC1,YEHNNZNZGRELKS-UNRVGPKYSA-N
rxn:2:116768:114498,CCC(CN1CCC(N(C)C)CC1)NCCC1CC1C,DQCZGNPNEWQUGD-UHFFFAOYSA-N
rxn:2:117046:129429,CC#CCNC(C[C@H]1CCCN1C)C[C@@H]1CCCN1C,MPJJZYFHVCIFLK-ALOPSCKCSA-N
rxn:2:117511:162589,COC(CNC1CCc2cc(-c3ccc4c(c3)OCCCO4)ccc2C1)CC1CCCO1,BYRJMWOJUXODNT-UHFFFAOYSA-N
rxn:2:118508:140418,Cc1nn(CCN(C)C)c(NC2CCC3CN(C)CC3C2)c1C1CC1,FTTDCKJQKBHDLM-UHFFFAOYSA-N
rxn:2:120117:140418,Cc1nn(CCN(C)C)c(NC2CCC3(CCCN3C)CC2)c1C1CC1,NDPWKWFBKARKNM-UHFFFAOYSA-N
rxn:2:120616:110292,CCC(CN(C)C1CCCN(C)C1)N[C@H]1CCC[C@H]1F,FHZGDWOVSOEWMM-FJBKBRRZSA-N
rxn:2:120616:114498,CCC(CN1CCC(N(C)C)CC1)N[C@H]1CCC[C@H]1F,VETBVCYBPSQWCC-CZVYVAOFSA-N
rxn:2:120616:98788,CCC(CN(C)C1CCN(C)CC1)N[C@H]1CCC[C@H]1F,ACBITKDHZQCBQF-CZVYVAOFSA-N
rxn:2:121793:98788,CCC(CN(C)C1CCN(C)CC1)N[C@H]1CCCC[C@H]1F,OFWGQQRNTBRHED-XMKPYSNPSA-N
rxn:2:122103:128918,COC1(CCNC(c2ccc3c(c2)CCCO3)C2COCCO2)COC1,MJHDRQQKCFQYAG-UHFFFAOYSA-N
rxn:2:122103:135458,COC1(CCNC(CN2CCCCCC2)c2ccc3c(c2)CCC3)COC1,VQBAGRBGAXHXHK-UHFFFAOYSA-N
rxn:2:122110:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCC1CCC2(CCCC2)O1,MAYWYNVMTKGURS-UHFFFAOYSA-N
rxn:2:122211:128918,COC1(CCNC(c2ccc3c(c2)CCCO3)C2COCCO2)CCCC1,LIDXUVYKOZZYSY-UHFFFAOYSA-N
rxn:2:127434:92129,COC1(CNC(CCN2CCCCC2)c2ccc3c(c2)CCC3)COC1,MVSVESSSEWJXPC-UHFFFAOYSA-N
rxn:2:128361:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCC1CCC2(CCOCC2)CO1,RMFKCVXQKFLWLF-UHFFFAOYSA-N
rxn:2:128557:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCC1CCCC2(CCOC2)O1,IJRGVCZRXBFXIS-UHFFFAOYSA-N
rxn:2:128918:130263,COC1(CCNC(c2ccc3c(c2)CCCO3)C2COCCO2)CCC1,JDDWNQYBWFCIJV-UHFFFAOYSA-N
rxn:2:129540:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCC1CCC2(CCCC2)CO1,QKFCOHDRCZMXAV-UHFFFAOYSA-N
rxn:2:130263:128918,COC1(CCNC(c2ccc3c(c2)CCCO3)C2COCCO2)CCC1,JDDWNQYBWFCIJV-UHFFFAOYSA-N
rxn:2:130709:121694,CC#CCC(NCC1CCCN1CCN(C)C)C1CC1,WPOCXMAXTOZYLX-UHFFFAOYSA-N
rxn:2:131805:77928,COCOc1cc2c(cc1C(C)NC1C(OC)C13CCOCC3)CCO2,IJQMKELBHMMQOU-UHFFFAOYSA-N
rxn:2:134346:71073,COCOC1CCC(NC(C)(C)C2(c3ccc4c(c3)CCO4)COC2)C1,JALGRZHMQFGFIJ-UHFFFAOYSA-N
rxn:2:136817:140601,CCC(CCN1CCCCC1)N[C@H]1CC[C@@H](N(C)C)C1,HJRRDZHOHHZDPT-LRUHZDSUSA-N
rxn:2:137159:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCC1CCC2(CCCCC2)O1,ICVOCSCPLHRCIK-UHFFFAOYSA-N
rxn:2:141059:118324,CN(CCc1ccccn1)CC1CCCCC1NCC1CC[Si](C)(C)CC1,KXCOUPRQUQRMBQ-UHFFFAOYSA-N
rxn:2:141184:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCC1CC2(CCCOC2)CO1,CBBPMBIFEVNAPK-UHFFFAOYSA-N
rxn:2:66774:108619,CCC(N[C@H]1CC[C@H](N(C)C)C1)C1CCCN(CC)C1,CTRACOQYIAHCBZ-YZUHTNEWSA-N
rxn:2:67225:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCC1CC2(CCCCC2)CO1,RFXHAICLQJTIIF-UHFFFAOYSA-N
rxn:2:67225:168980,COCOc1ccc(C)cc1-c1cccc2c1CCCC2NCC1CC2(CCCCC2)CO1,MQTVVHWEYZZUQM-UHFFFAOYSA-N
rxn:2:67358:96455,CCC1CCCC(CN[C@H](CN(C)C)C2CCCCC2)N1C,XZNZMXAEPZFOPW-CTWPCTMYSA-N
rxn:2:68045:143651,COCOc1ccc(C)cc1-c1cccc2c1CCC2NCC1CC2(CCCCCC2)O1,DPUPZYYNQSQBQX-UHFFFAOYSA-N
rxn:2:68197:137311,CCC1CC(C)CCC1NCCN1CC[C@H](N(C)C)C1,KEWGYHQRFBYVQL-PYCMUAIMSA-N
rxn:2:68197:141674,CC1CC2C3CCC(C3)C2CC1NCCN1CC[C@H](N(C)C)C1,TWDMNXVUTCGDKO-KYKJSCANSA-N
rxn:2:68197:86453,CN(C)[C@H]1CCN(CCNC2CC(C)(C)C23CCC3)C1,CSNHYHAVIMYSGK-MLCCFXAWSA-N
rxn:2:69020:122894,COc1ccc(C)cc1C(N[C@H]1COC2(CCOCC2)[C@@H]1OC)C1CC1C,AIQQSBGKYRRVQI-WFFQMIMGSA-N
rxn:2:69184:104780,COC1(Cn2ccnc2NC2CC([Si](C)(C)C)C23CCC3)CCCC1,CGNHWJCHPMMISJ-UHFFFAOYSA-N
rxn:2:69184:80052,Cc1ccc(O[C@@H]2CCCC[C@H]2NC2CC([Si](C)(C)C)C23CCC3)nc1,MBXRHGMESVKPLT-UVHRUJRTSA-N
rxn:2:69860:88457,COCCC(NC1CCc2cccc(OC3CCCCC3)c21)c1ccc2c(c1)OCCO2,NOGQBMHPJXWIIZ-UHFFFAOYSA-N
rxn:2:70056:140418,Cc1nn(CCN(C)C)c(NC2CCCCC2OC2CC2)c1C1CC1,QNVHCOXQSXAYQR-UHFFFAOYSA-N
rxn:2:70977:114498,CCC(CN1CCC(N(C)C)CC1)NC[C@@H]1CCC[C@H]1F,SRONNTSOBPSFKO-XJIUDMAQSA-N
rxn:2:72101:108624,CC1CCc2nn(CCN(C)C)c(NC3CCC(OC4CC4)CC3)c21,SSNIFENHFAMYEG-UHFFFAOYSA-N
rxn:2:72220:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCC1CC2(CCCC2)CO1,QHGKRLCJIQDFQJ-UHFFFAOYSA-N
rxn:2:73489:110292,CCC(CN(C)C1CCCN(C)C1)N[C@H]1CCCC[C@@H]1F,NJLIDJKXWSHDSE-GQGLESIBSA-N
rxn:2:73657:114351,COCC1C(F)(F)C12CCC(NC1CCC[C@H]3ON(C)[C@@H](Cc4ccccc4)[C@@H]13)CC2,CDFKSBRUZMNFQF-HMOCBOJLSA-N
rxn:2:74403:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCC1CCC2(CCCCCCC2)O1,AQONCQOADSCTJT-UHFFFAOYSA-N
rxn:2:74555:116764,CN(C)[C@H]1C[C@@](C)(NC2CCN3C(CCC3(C)C)C2)C1,UHDVHPASEPWARK-MMKREDLLSA-N
rxn:2:74555:133032,CN1CCC(CN(C)CC2CCC(N[C@]3(C)C[C@H](N(C)C)C3)CC2)CC1,RVQNFCDHMWTUAD-DHBUJBAPSA-N
rxn:2:75326:114753,CN1CCC[C@H](N(C)CCNC2CC(C)(C)C23CC3)C1,VTFGPHLVINGWML-MLCCFXAWSA-N
rxn:2:77928:131805,COCOc1cc2c(cc1C(C)NC1C(OC)C13CCOCC3)CCO2,IJQMKELBHMMQOU-UHFFFAOYSA-N
rxn:2:77928:80978,COCOc1cc2c(cc1C(C)NCC1C(OC)C13CCOCC3)CCO2,SHPFTIVLJGLWLS-UHFFFAOYSA-N
rxn:2:78620:128725,COC1(CNC(c2ccc3c(c2)CCC3)C2CCOC2)COCCOC1,OPVJGYFQWIDKDA-UHFFFAOYSA-N
rxn:2:78620:72278,COC1(CNC(CCC2CCCCC2)c2ccc3c(c2)CCC3)COCCOC1,KTIQYSUJFBELMF-UHFFFAOYSA-N
rxn:2:78620:79016,COC1(CNC(CCN2CCCCC2)c2cccs2)COCCOC1,IFNFHJXDTGTNPN-UHFFFAOYSA-N
rxn:2:78620:83079,COC1(CNC(c2ccc3c(c2)CCCC3)C2CCOC2)COCCOC1,SEXZGGCPVZXAPO-UHFFFAOYSA-N
rxn:2:78620:95892,COc1cccc(C(CCN2CCOCC2)NCC2(OC)COCCOC2)c1,BQTSCMPVDQXESN-UHFFFAOYSA-N
rxn:2:80263:122748,COCCOc1ccc2c(c1)CCC2NC(c1ccc2c(c1)CCCO2)C1COCCO1,SOENABSGCJCXSG-UHFFFAOYSA-N
rxn:2:80427:129772,Cc1nn(CCN(C)C)c(NC2CCN(C)C23CCC3)c1C1CCC1,KBCBEAZSSSYEOQ-UHFFFAOYSA-N
rxn:2:81189:121694,COC(CNCC1CCCN1CCN(C)C)C1CCCO1,QYAOHKKRYLVURC-UHFFFAOYSA-N
rxn:2:81189:90744,COC(CNC1CCCc2c1ccn2CCCN(C)C)C1CCCO1,MFGAXBKKDQNVNB-UHFFFAOYSA-N
rxn:2:81189:99612,COC(CNC(C)CCc1nc(C2CCCN(C)C2)cs1)C1CCCO1,KNZJQCWKGALAJJ-UHFFFAOYSA-N
rxn:2:81805:86839,CC(CCN(C)C1CCN(C)CC1)N[C@H]1CC[C@@H]2CCC[C@@H]21,JNOMXZNEFKEBFP-PVRLSMEHSA-N
rxn:2:81872:112459,COCOc1ccc2c(c1)COCC2NC1(c2ccc3c(c2)OCCCO3)CCOCC1,RUEMRIDVMMDVGG-UHFFFAOYSA-N
rxn:2:82188:93813,COCc1ccc(C2CC2CNC2CCN(CCN3CCOCC3)CC2)o1,VLYYLMIJNQIGCZ-UHFFFAOYSA-N
rxn:2:82513:135106,COCc1ccc(CNC2CCC(CN(C)C3CCN(C)CC3)CC2)o1,UIRLXKIHJDVTQQ-UHFFFAOYSA-N
rxn:2:83242:121821,CCC(C#CN1CCCCC1)N[C@@H]1CC[C@@H](N(C)C)C1,OUGWKLGVSYLNTC-YJEKIOLLSA-N
rxn:2:83242:136189,CCC(C#CN1CCCCC1)N[C@@H]1CC[C@H](N(C)C)C1,OUGWKLGVSYLNTC-FGJGXXMFSA-N
rxn:2:83848:98130,CN1C[C@@H]2CCC(Nc3nc(N(C)C4C5CC6CC(C5)CC4C6)no3)[C@@H]2C1,IFWNHWRNNHCOTE-MXSQYDLGSA-N
rxn:2:83887:121694,COCC(NCC1CCCN1CCN(C)C)C1CCCO1,LYGLINSYJBIGIK-UHFFFAOYSA-N
rxn:2:85671:140418,Cc1nn(CCN(C)C)c(NC2CCN(C)C23CCCC3)c1C1CC1,AKTAJBLXIZNHJW-UHFFFAOYSA-N
rxn:2:85798:114147,CCC1CCCCCN1CCC(C)NC[C@H]1C[C@@H](N(C)C)C1,WJBNTXJSVLVZKN-GLJAMUPPSA-N
rxn:2:86625:162589,COC(CCNC1CCc2cc(-c3ccc4c(c3)OCCCO4)ccc2C1)c1ccc2c(c1)OCCCO2,WZSCQRQDHJUJDY-UHFFFAOYSA-N
rxn:2:86746:164574,COc1ccccc1-c1cccc2c1CCCC2NCC1CCC(COC2CCOCC2)O1,KEVBLEMMAGZECX-UHFFFAOYSA-N
rxn:2:87784:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCC1CCC2(CCCCCC2)O1,MRHZOXXZIRURPP-UHFFFAOYSA-N
rxn:2:88754:103855,CN1CC2CN(c3ccc(NC4CC5CC(C5(C)C)C45CC5)nn3)CC2C1,PLCONMLIHRAEJJ-UHFFFAOYSA-N
rxn:2:89318:111089,CCN(CCNC1CCCC(CN(C)C)C1)[C@@H]1CCCN(C)C1,OWAGDQHIVLRDEP-CTWPCTMYSA-N
rxn:2:90375:104771,CN(CCC1CCCN(C)C1)CNC1CC2CCCN2C(C)(C)C1,XJGXLIAHAPCBKK-UHFFFAOYSA-N
rxn:2:91323:143651,COCOc1ccc(C)cc1-c1cccc2c1CCC2NCC1COCCOCCOCCOCCO1,KCLIFUOJGPKLMN-UHFFFAOYSA-N
rxn:2:92652:114498,CCC(CN1CCC(N(C)C)CC1)N[C@H]1CCC[C@@H]1C,VIPVKUKDRREFKE-AYWPPYMVSA-N
rxn:2:92652:76442,CCN1CCC(N(C)CCC(C)N[C@H]2CCC[C@@H]2C)CC1,MTMHGVXVVCTAOB-SPQDMEGHSA-N
rxn:2:92709:76442,CCN1CCC(N(C)CCC(C)N[C@H]2CCCC[C@@H]2C)CC1,LUQPCSCSWUJVBW-VBIIVCKISA-N
rxn:2:92822:69184,Cc1ccc(O[C@@H]2CCCC[C@@H]2NC2CC([Si](C)(C)C)C23CCC3)cc1,UTUWDIWDAPQXKV-QINBWVTOSA-N
rxn:2:94145:120148,CCC(NC[C@@H]1CCCC[C@@H]1N(C)C)C1CCN(CC)CC1,CNYNWEFUUJFYAJ-JVUMBYKBSA-N
rxn:2:94194:137269,CN1CCN(CC2CCCCCC2NCCCc2cccc([Si](C)(C)C)c2)CC1,HRVOBLZEKYHKIM-UHFFFAOYSA-N
rxn:2:94406:108619,CCCC(N[C@H]1CC[C@H](N(C)C)C1)C1CCN(CC)C1,HQHXQIVBHNABEH-YZUHTNEWSA-N
rxn:2:94905:161593,COc1cc2c(c3ccccc13)CCC2NCC1CCC(COC2CCCCC2)O1,PKNUTGRHLUYKOV-UHFFFAOYSA-N
rxn:2:98788:114147,CCC(CN(C)C1CCN(C)CC1)NC[C@H]1C[C@@H](N(C)C)C1,JCBNJYJZXBOULE-MINIGGFZSA-N
rxn:2:98788:117382,CCC(CN(C)C1CCN(C)CC1)N[C@H]1C[C@H](N(C)C)C1,JFSFEMKBIGHLAT-XFBNRCLWSA-N
rxn:2:98788:120633,CCC(CN(C)C1CCN(C)CC1)N[C@H]1CC[C@@H](CN(C)C)C1,JBIVJHCCHLFDMV-BLAYRMRBSA-N
rxn:2:98788:132798,CCC(CN(C)C1CCN(C)CC1)N[C@H]1C[C@@H](N(C)C)C1,JFSFEMKBIGHLAT-YHKVIRHGSA-N
rxn:2:98788:136189,CCC(CN(C)C1CCN(C)CC1)N[C@@H]1CC[C@H](N(C)C)C1,PQPARLUOPNKTPR-IDCZIQLBSA-N
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05A276537783FD9E_F9DDF1069E96F0E7_6039_UN,O(C1CCCC12CCOCC2)CCN3C[C@H]([C@@H](C)C3)C,UCABREBKJQUEHO-XYPWUTKMSA-N
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FBDB948660818AE1_E89EA7B6216E14B3_6041_UN,CN1C(=NNC1=O)C2=CC=C(C=C2)NC34CC5CC(F)(C3)CC(C4)(F)C5,VLEBMSLPXOFRFA-UHFFFAOYSA-N
FD5ACA385B901889_E04D315E633143F5_6039_UN,O(CC1(CC=C)CCOCC1)CCN2C(C)COCC2,MMVPEJZKMMXJFW-UHFFFAOYSA-N
FE296A4A91E281C7_6378E438AC6C5C63_6031_UN,O(C(=O)C13CC(C1)(C2=CC=CC=C2)C3(F)F)CC4CSC4,VPIWMFIINBUIAH-UHFFFAOYSA-N
FEBA47DF97E59E72_C2D6B6C39C4A3EE9_6034_UN,BrC1=CN=C(N(C1=O)CC2(CCNCC2)NC3=CC=CC=C3)C4CC4,BPCSOSPXDHRXLV-UHFFFAOYSA-N
rxn:2:100839:67848,COc1cc(C2CC2CNC2CCN(CCCN3CCCC3)CC2)cc2c1OCO2,PGRFHLIJQVSXQL-UHFFFAOYSA-N
rxn:2:101921:118923,CN1CCC(CCNC2CCC(OC3CCCC3)CC2)c2cc3c(cc21)OCCO3,IZIUPQCASWHKNM-UHFFFAOYSA-N
rxn:2:103775:139945,COc1ccc2c(c1)C(NC(CCN1CCOCC1)c1ccc3c(c1)CCCC3)CCO2,MBDREORRIMJXRX-UHFFFAOYSA-N
rxn:2:104771:120106,Cc1cccc(CCN2CCC(CNC3CC4CCCN4C(C)(C)C3)CC2)c1,DJIVHCNICRVDRQ-UHFFFAOYSA-N
rxn:2:105025:80849,CC1CC(NCC#CC2CC2)CCN1CC1CCCCN1C,GSTGROCRGNYVAF-UHFFFAOYSA-N
rxn:2:105977:141281,CC1CCC(OCc2ccc(CNC3CCCN4CCCC34)cc2)CC1,VPZYGQAYKSAGCD-UHFFFAOYSA-N
rxn:2:107060:105982,CC1CCC(NCCC2CCC(c3ccc4c(c3)OCO4)CC2)C(F)C1,ASOQXHYMRIPNFT-UHFFFAOYSA-N
rxn:2:107717:132673,COC1CCN(CC(NCCCN2CCCOCC2)c2ccn(C)c2)CC1,PYCNUORFTBGOPC-UHFFFAOYSA-N
rxn:2:107759:127548,COc1ccc2c(c1)C(NCC(C)CCN1CCN3CCCCC3C1)CCCO2,QUPKSAZJVMNCMY-UHFFFAOYSA-N
rxn:2:108630:86868,CC1CC1CCCCNC(CC1CCCN1C)CC1CCCN1C,WEWQCGWSMFZNGS-UHFFFAOYSA-N
rxn:2:109629:101921,CN1CCC(CCNC2CCCCC2CC2CCC2)c2cc3c(cc21)OCCO3,QZGBICJHFBGQSK-UHFFFAOYSA-N
rxn:2:111408:77748,COc1cc(C)c(C2(CCNC3CCN4CCOC[C@@H]4C3)COC2)cc1C,VKWKYABWWIWCJE-GGYWPGCISA-N
rxn:2:118350:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCCCC1COC1,XJOFMRIJVGVSAW-UHFFFAOYSA-N
rxn:2:118786:120691,CC1Cc2cc(CCNC3CCC(OC4CCCCC4)CC3)ccc2O1,RDUJOSAQRZUSSV-UHFFFAOYSA-N
rxn:2:118923:132660,CN1CC(CCNC2CCC(OC3CCCC3)CC2)Cc2cc3c(cc21)OCCO3,PXKPVWOMYSXVLE-UHFFFAOYSA-N
rxn:2:120691:118786,CC1Cc2cc(CCNC3CCC(OC4CCCCC4)CC3)ccc2O1,RDUJOSAQRZUSSV-UHFFFAOYSA-N
rxn:2:121513:80849,CC1CC(NCCCC2CCC2)CCN1CC1CCCCN1C,RNTDRYMTZOVYDT-UHFFFAOYSA-N
rxn:2:124110:132041,COC1CCN(Cc2cccc(CNC3CCSC4(COC4)C3)c2)CC1,DZLKDIUIXQCKBE-UHFFFAOYSA-N
rxn:2:124396:72577,Cc1cc(C)c(C)c(CCN2CCC(N[C@@H]3CCC[C@H](F)C3)CC2)c1C,XXSDIQRETFKULY-RBBKRZOGSA-N
rxn:2:125050:91160,CN(C)CCN(C)C1CCC(NCC2(F)CCCCC2)CC1,FLPUASYGXJDZMY-UHFFFAOYSA-N
rxn:2:128730:70619,CC1Oc2ccccc2C1NCCC1CCCC(OC2CCCCC2)C1,RWPCCZWPSCPZAN-UHFFFAOYSA-N
rxn:2:128730:71630,CC1CC(NCCC2CCCC(OC3CCCCC3)C2)c2ccccc2O1,WHRVRYRNPIUHQC-UHFFFAOYSA-N
rxn:2:129903:86868,CN1CCCC1CC(CC1CCCN1C)NCCCCC1CC1,PBWLNKLOVFWFEF-UHFFFAOYSA-N
rxn:2:130503:86868,CN1CCCC1CC(CC1CCCN1C)NCCCCC1CCC1,HZHDGKXSCQETCI-UHFFFAOYSA-N
rxn:2:130514:141471,CC1CCCC(CNCCC#CCN2CCSCC2)N1C,VIOFFDPVOUBGOO-UHFFFAOYSA-N
rxn:2:131263:107164,COc1ccc2c(c1)OC1(CCCCC1)CC2NCC(OC1CCOCC1)c1ccco1,IWZIOPPZIFPFQQ-UHFFFAOYSA-N
rxn:2:131263:126348,COc1ccc2c(c1)OC1(CCCC1)CC2NCC(OC1CCOCC1)c1ccco1,WVPNRLQXENJDBO-UHFFFAOYSA-N
rxn:2:134629:67851,FC1CCCCC1c1cccc(CNC2CCC(Cc3ccc4c(c3)CCCS4)CC2)c1,IEPAFGONJLDCGK-UHFFFAOYSA-N
rxn:2:135910:109191,CC1CCCC(OCc2cccc(CNC3CCCN4CCCC4C3)c2)C1,RIKLIFOBRIBSFA-UHFFFAOYSA-N
rxn:2:135910:139365,CC1CCCC(OCc2cccc(CNC3CCN4CCOCC4C3)c2)C1,HEJNABHUOVGNIK-UHFFFAOYSA-N
rxn:2:135910:71589,CC1CCCC(OCc2cccc(CNC3CC4(CCCOC4)C3)c2)C1,RTBQKJFVYRVSLX-UHFFFAOYSA-N
rxn:2:136049:160157,COC1CCCC1CNC(CCN1CCC(C)CC1)c1ccc2c(c1)OCCO2,AFGNXXJRTRTQMD-UHFFFAOYSA-N
rxn:2:139433:69267,CC1CCCC(OCc2cccc(NC3CCOC4(CCCC4)C3)c2)C1,QDVFNDAESISUNS-UHFFFAOYSA-N
rxn:2:139433:71825,CC1CCCC(OCc2cccc(NC3CCC(CC4CC4)CC3)c2)C1,XQTGBJGXDCWAEP-UHFFFAOYSA-N
rxn:2:139433:76757,CC1CCCC(OCc2cccc(NC3CCOC4(CCSCC4)C3)c2)C1,JPUIKWWEZWECIA-UHFFFAOYSA-N
rxn:2:139878:93770,CCc1ccc(OC)c(C2(CNC(CC)C3=NCCC3)CCOCC2)c1,DSCMDSRRGVYBRT-UHFFFAOYSA-N
rxn:2:139878:94751,CCc1ccc(OC)c(C2(CNC(CC)C3=NCCCC3)CCOCC2)c1,NRLMFCDVXRXAQE-UHFFFAOYSA-N
rxn:2:140723:139945,COc1ccc2c(c1)C(NC(CCN1CCOCC1)c1ccc3c(c1)CCCC3)CCCO2,KXDFETYPNPKASQ-UHFFFAOYSA-N
rxn:2:65833:106710,CC(CCCN1CCCC1C1CCCC1)NC[C@@H]1CCCN1C,CCYCTRFLXKCEEX-SYYJFZTOSA-N
rxn:2:65833:113105,CC(CCCN1CCCC1C1CCCC1)NCCC1CCCN1C,OLLGSMVEPLUDED-UHFFFAOYSA-N
rxn:2:65833:83356,CC(CCCN1CCCC1C1CCCC1)NCC[C@H]1CCCN1C,OLLGSMVEPLUDED-VEDCXYSMSA-N
rxn:2:66436:127911,COc1ccc(C(CCN2CCOCC2)N[C@H]2CCCC[C@H](OC)C2)c(C)c1C,FTPHACLTNMLHMR-MMBKUXRPSA-N
rxn:2:67048:126999,CC1C(NCCCC2CCCCN(C3CCCC3)C2)CCN1C,JOHLGBYFGPWESV-UHFFFAOYSA-N
rxn:2:67290:141471,CC1CCCC(CNCCCCN2CCOC3CCCCC32)N1C,XDFWKKRCJSUYLX-UHFFFAOYSA-N
rxn:2:67848:84473,COc1cc(C2CC2CCNC2CCN(CCCN3CCCC3)CC2)cc2c1OCO2,NHYDZHXPGPOUAC-UHFFFAOYSA-N
rxn:2:68365:134536,Cc1ccc(N(C)C2CCC(N[C@@H]3CC[C@@H]4[C@H]3C4(F)F)CC2)c(C)c1C,CXUMUNUQWBWITN-ACDRWSFTSA-N
rxn:2:70056:132660,CN1CC(CCNC2CCCCC2OC2CC2)Cc2cc3c(cc21)OCCO3,GPFKLILHXCMKNH-UHFFFAOYSA-N
rxn:2:70234:94276,COc1ccc2c(c1)SCCCC2NCCCC(C)N1CCCOCC1,FDLSTAGPIDYHIC-UHFFFAOYSA-N
rxn:2:70424:132397,CN(c1ccc2c(c1)OCO2)C1CCC(NC23CCCC(F)(CC2)CC3)CC1,AVYSLVDIBADTCE-UHFFFAOYSA-N
rxn:2:70618:134784,COCC1(CCNC(CN2CCCSCC2)c2cccc(C)c2)CCOCC1,RRICRPCFGRWQDE-UHFFFAOYSA-N
rxn:2:70619:128730,CC1Oc2ccccc2C1NCCC1CCCC(OC2CCCCC2)C1,RWPCCZWPSCPZAN-UHFFFAOYSA-N
rxn:2:70719:128931,CC1COCCN1CCCNC1CCCCC1C1CCCN1C,IZZUITKHPPUOLM-UHFFFAOYSA-N
rxn:2:70728:80849,CC1CC(NCCCC2CC2)CCN1CC1CCCCN1C,LOAMSVPDGZRZKA-UHFFFAOYSA-N
rxn:2:71825:101921,CN1CCC(CCNC2CCC(CC3CC3)CC2)c2cc3c(cc21)OCCO3,SWFDXXMWFIPDNJ-UHFFFAOYSA-N
rxn:2:72101:132660,CN1CC(CCNC2CCC(OC3CC3)CC2)Cc2cc3c(cc21)OCCO3,XXTKZIWOLAFXJO-UHFFFAOYSA-N
rxn:2:73947:104940,CC[C@@H](NC1CCCCCCCCCCCC[C@H]2C[C@H]12)c1ccc(O[Si](C)(C)C)cc1,HEHGWFVQYGTKNL-GXDIMNGUSA-N
rxn:2:74190:101921,CN1CCC(CCNC2CCCC2CC2CCC2)c2cc3c(cc21)OCCO3,MVQQSFOXVHSRDF-UHFFFAOYSA-N
rxn:2:77255:139945,COc1ccc2c(c1)CC(NC(CCN1CCOCC1)c1ccc3c(c1)CCCC3)CO2,YUXYBPXLTXLVSC-UHFFFAOYSA-N
rxn:2:77557:109191,CC1CCCN(Cc2cccc(CNC3CCCN4CCCC4C3)c2)C1C,KVWZFSPSJMPMCY-UHFFFAOYSA-N
rxn:2:77748:87976,COc1cc(CCC(C)NC2CCN3CCOC[C@@H]3C2)cc2c1OCCO2,KRCUHHJHNMXQHQ-VJFUWPCTSA-N
rxn:2:78620:129892,COC1(CNC(COC2CCCCC2)c2ccc(C)s2)COCCOC1,HLTAVXOMWAUDKX-UHFFFAOYSA-N
rxn:2:78620:141294,COc1ccc(C(CCN2CCCC2)NCC2(OC)COCCOC2)cc1,DUJNRHNJAHMJLJ-UHFFFAOYSA-N
rxn:2:78620:73519,COC1(CNC(COCC2CCOC2)c2cccn2C)COCCOC1,FGBUPGHNQCAZNF-UHFFFAOYSA-N
rxn:2:80849:138382,CC1CC(NCCCN2CCOCC3CCCC32)CCN1CC1CCCCN1C,LTLHBLSRBULTDL-UHFFFAOYSA-N
rxn:2:80951:101921,CN1CCC(CCNC2CCCC(OC3CC3)C2)c2cc3c(cc21)OCCO3,DLLCEORIZIBVQQ-UHFFFAOYSA-N
rxn:2:80951:132660,CN1CC(CCNC2CCCC(OC3CC3)C2)Cc2cc3c(cc21)OCCO3,CSUOFZKGZKGCQG-UHFFFAOYSA-N
rxn:2:81919:96294,C[C@H]1CCC(NCCC#CCN2CCCCC2)CN1C,DBHSBSRMIXXIMQ-BHWOMJMDSA-N
rxn:2:82160:86868,CN1CCCC1CC(CC1CCCN1C)NCCCCC1CCCC1,NWFILPDDTHMJME-UHFFFAOYSA-N
rxn:2:82896:95892,COc1cccc(C(CCN2CCOCC2)N[C@H]2CCOC[C@H]2OC)c1,QBAZOODQAAPEMU-NRRUETGQSA-N
rxn:2:83465:107060,FC1CCCC(NCCC2CCC(c3ccc4c(c3)OCO4)CC2)CC1,PKRKCURXBIBGSG-UHFFFAOYSA-N
rxn:2:84013:127752,COc1ccc2c(c1)COCC2NCCCC1CCCCN(C2CSC2)C1,OWYATKPAFAPQTF-UHFFFAOYSA-N
rxn:2:84013:129878,COc1cccc2c1COCC2NCCCC1CCCCN(C2CSC2)C1,AGXUKCSGKGZZRD-UHFFFAOYSA-N
rxn:2:84128:95892,COc1cccc(C(CCN2CCOCC2)NC[C@]23CCCN2C[C@@H](OC)C3)c1,NQPZJNYQZJTVIQ-OCESARCHSA-N
rxn:2:84473:112291,COc1cc(C2CC2CCNC2CCN(C3CCCC(C)C3)CC2)cc2c1OCO2,GLKWCYGGPXDHPW-UHFFFAOYSA-N
rxn:2:84473:67848,COc1cc(C2CC2CCNC2CCN(CCCN3CCCC3)CC2)cc2c1OCO2,NHYDZHXPGPOUAC-UHFFFAOYSA-N
rxn:2:84473:70174,COc1cc(C2CC2CCNC2CCN3CCCCC23)cc2c1OCO2,KWKLVUIHSNXCKQ-UHFFFAOYSA-N
rxn:2:84473:81859,COc1cc(C2CC2CCNC2CCN3CCCC3(C)C2)cc2c1OCO2,TVUIPDOROACPCI-UHFFFAOYSA-N
rxn:2:84473:87689,COc1cc(C2CC2CCNC2CCN3CCCC[C@H]3C2)cc2c1OCO2,RMZYCEGWCBNQFA-BNQPFWKLSA-N
rxn:2:84622:89795,C1CC(OCC2(CNCC3COCCO3)CC2)CCO1,BSVUEGHMEZBJPZ-UHFFFAOYSA-N
rxn:2:84646:72577,Cc1cc(C)c(C)c(CCN2CCC(N[C@H]3CCC[C@H](F)C3)CC2)c1C,XXSDIQRETFKULY-UNMCSNQZSA-N
rxn:2:85254:84473,COc1cc(C2CC2CCNC2CCCN3CCCCC23)cc2c1OCO2,XQLLBPSMTNOTES-UHFFFAOYSA-N
rxn:2:86625:104190,COC(CCNC1CC2(CCSCC2)C1)c1ccc2c(c1)OCCCO2,HMBOAKCWFSZVPC-UHFFFAOYSA-N
rxn:2:86625:110551,COC(CCNC1CCN(C2CCOC2)CC1)c1ccc2c(c1)OCCCO2,INLPFPZZALGHAF-UHFFFAOYSA-N
rxn:2:86625:111481,COC(CCNC1CC(CN2CCSCC2)C1)c1ccc2c(c1)OCCCO2,BBADAPXPYGKLFU-UHFFFAOYSA-N
rxn:2:86625:72608,COC(CCNC1CCN(C2CC2)CC1)c1ccc2c(c1)OCCCO2,WKPNDTRCOIWGLL-UHFFFAOYSA-N
rxn:2:86746:107164,COc1ccc2c(c1)OC1(CCCCC1)CC2NCC1CCC(COC2CCOCC2)O1,SQDHPURMHBQPRC-UHFFFAOYSA-N
rxn:2:86746:79782,CC1CCCC(NCC2CCC(COC3CCOCC3)O2)c2ccccc21,WQOUTRPNKBIUAQ-UHFFFAOYSA-N
rxn:2:86911:105408,CC(CCCN1CCCCCC1)NCC[C@@H]1CCCN1C,BDXRRAQLNQVOSJ-ZVAWYAOSSA-N
rxn:2:87689:105481,CC1CC(CN(C)CCNC2CCN3CCCC[C@H]3C2)C1,GXAXAPWRSIZZHM-HLYMMOCJSA-N
rxn:2:87976:139365,COc1cc(CCC(C)NC2CCN3CCOCC3C2)cc2c1OCCO2,KRCUHHJHNMXQHQ-UHFFFAOYSA-N
rxn:2:89853:101921,CN1CCC(CCNC2CCCC2CC2CC2)c2cc3c(cc21)OCCO3,BVESOCADVLUSMO-UHFFFAOYSA-N
rxn:2:92192:123787,CC1CCCCC1OCc1cccc(CNC2COC3(CCCC3)C2)c1,DWJAIEWWYMVXSJ-UHFFFAOYSA-N
rxn:2:92192:71589,CC1CCCCC1OCc1cccc(CNC2CC3(CCCOC3)C2)c1,DDINDTYTVYMING-UHFFFAOYSA-N
rxn:2:92709:109227,CC(CCCC1CCCN(C)C1)N[C@H]1CCCC[C@@H]1C,ILELIWUUTHQCDH-BFWZDYSYSA-N
rxn:2:96092:136559,CCC(NCCN1CCN2CCCC2C1)c1ccc(N2CCCC(F)C2)cc1,VAZNOROAQSEHOD-UHFFFAOYSA-N
rxn:2:96296:87687,CCN1CCCCCC1C1CCCCC1NCCc1ccc([Si](C)(C)C)cc1,AEDFKTNOAURXEQ-UHFFFAOYSA-N
rxn:2:97442:67566,CC1CSc2ccccc2C1NC1CCOCC1OCC1CCCCO1,GCRLGSVORDHDQW-UHFFFAOYSA-N
rxn:2:98233:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCCCC1CCCO1,TYTKUTBACIVOBX-UHFFFAOYSA-N
rxn:2:98413:88395,Cn1cccc1C(COC1CCCC1)NCCC1CCC2(CC1)COC2,HSMFNSWFHDECSZ-UHFFFAOYSA-N
00722F9CA552E6F6_D141A72DBB8171C5_6029_UN,COCC1=C(C=CC(=C1)CN[S](C2=CC(=CC=C2)[N+]#[C-])(=O)=O)F,OOBSIOUFQUBWCU-UHFFFAOYSA-N
01418BB4F64998A7_CF85BA3A75712EEB_7022_UN,C1(=CN=C(C=C1)[N](=O)=O)NC2=C(COC)C=C(C=C2)Cl,CXJQLRRGFQQGBN-UHFFFAOYSA-N
01505DF03ABB74D2_5E475CCC06F288B3_6041_UN,C1(=NC=C(C=C1)C2CCC2)NCCCN3CCC(N(C)C)CC3,DQGKZOUUUXVPKL-UHFFFAOYSA-N
0530DB38F4CCD4C7_EEC32EDB1F127610_6039_UN,O(C2C1CCOC1C23CCCCC3)CC[C@]45C[C@H]4CCC5,FKAWERLYHLIVKV-CJHVJMOMSA-N
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0E0A5A99F8663C46_2D25D3FEA50CA2F6_6038_DP,N1C2CCC1C3=C2C=CC(=C3)NC(CC4=C(C(N)=O)C=CC=C4)=O,GMVZEBUVWROVBK-UHFFFAOYSA-N
0FAAA9FBB034E7C8_A12B4A84FCBBD1B4_6039_UN,O(CC2(CC1CO1)CCOCC2)CC3=NO[C@@H]4COC[C@H]34,UPSHYNCCPSKCRV-JWCMVYSZSA-N
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140AAF49A61C427E_2C8D122D6C8CED5D_6029_UN,N(C1=CC=C(C=C1)N2CC3CCC2C3)[S](C4=C(C=CC(=C4)[N](=O)=O)Cl)(=O)=O,WHGNXIMFFFKQSY-UHFFFAOYSA-N
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rxn:2:105812:125496,CCC(NCc1ccc(N(C)C)nc1C)C1CCCN(C2CCCC2)C1,DSWNECDLCINFQK-UHFFFAOYSA-N
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rxn:2:106156:94533,CCN1CCN(CC(NCC(OC)C2CCCOC2)c2ccn(C)c2)CC1,UFCZUQGELCMGKT-UHFFFAOYSA-N
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rxn:2:110748:133317,COCC(CC1CCOCC1)NCCC1CC1c1ccc2c(c1)OCO2,MHZAEHAOIYIUBO-UHFFFAOYSA-N
rxn:2:110755:122201,COC1(CNC(COC2CCOCC2)c2ccc(C)s2)CCCCCC1,BTBBYAMMSPNMIB-UHFFFAOYSA-N
rxn:2:110863:133736,COc1ccc(C)c2c1CCOCC2NCCCC(C)N1CCCC2CCCCC21,KIILGIVGCLRQJP-UHFFFAOYSA-N
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rxn:2:122919:79115,COC1(CCNC(C)CCCCN2CCOC3CCCCC32)CC1,NDGHWFHLAOOZBL-UHFFFAOYSA-N
rxn:2:124494:134293,COC(CNCC#Cc1ccc(COC2CCCC2)s1)C1CCOC1,NDHQHEPTKVWTEG-UHFFFAOYSA-N
rxn:2:126215:133317,COCC(CC1CCOCC1)NCc1ccc(N2CC3CCCC3C2)o1,YIHWYMJSWSVFGI-UHFFFAOYSA-N
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rxn:2:126906:136214,CC1CCC(NCCC23CC4(C)C2CCC43C)C(Cc2cccnc2)C1,JBXXGPRPELLLCW-UHFFFAOYSA-N
rxn:2:126906:72658,CC1CCC(NCCC23CC4(C)C2CCC43C)C(Cc2ccccn2)C1,QCPWXEUGCYCVHJ-UHFFFAOYSA-N
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rxn:2:130263:128544,COC1(CCNC2CCCC2CCc2ccc3c(c2)OCCO3)CCC1,MHYSTTUVNHEQPU-UHFFFAOYSA-N
rxn:2:130263:79115,COC1(CCNC(C)CCCCN2CCOC3CCCCC32)CCC1,XADYFKBEDQLTNO-UHFFFAOYSA-N
rxn:2:130782:158428,COc1ccccc1/N=c1/ncc2c([nH]1)CC(C)CC2NCCC1COC2(CCC2)CO1,GLHNTKREPUNWIA-UHFFFAOYSA-N
rxn:2:131263:111950,COc1ccc2c(c1)N1CCCCC1CC2NCC(OC1CCOCC1)c1ccco1,DMTRRCXMUPDOQM-UHFFFAOYSA-N
rxn:2:131805:111910,CCOC1CCCc2sc(CCC(C)NC3C(OC)C34CCOCC4)cc21,ZAOIWVWOLVYRBI-UHFFFAOYSA-N
rxn:2:132450:122201,COC1(CNC(COC2CCOCC2)c2ccc(C)s2)CCCCC1,RDRNSZFUXBMNCW-UHFFFAOYSA-N
rxn:2:132902:136219,COC1CCOC(CNC(CCC2CCCCC2)Cc2cccs2)C1,WORNPZTZYMQBCL-UHFFFAOYSA-N
rxn:2:133347:104940,C[Si](C)(C)c1ccc(C#CCCNC2CCCCCCCCCCCC[C@H]3C[C@H]23)cc1,QKMLWAGEJHFXHM-KCRBBIKOSA-N
rxn:2:133347:112291,CC1CCCC(N2CCC(NCCC#Cc3ccc([Si](C)(C)C)cc3)CC2)C1,JCSFMBHNZUOSRQ-UHFFFAOYSA-N
rxn:2:133347:96779,CC1CCCCC1N1CCC(NCCC#Cc2ccc([Si](C)(C)C)cc2)CC1,UEPOGPVWDIHHIL-UHFFFAOYSA-N
rxn:2:135300:107164,COc1ccc2c(c1)OC1(CCCCC1)CC2NCCC1CC1c1ccc2c(c1)OCCCO2,AWEXTMLNGJDRCF-UHFFFAOYSA-N
rxn:2:135539:138252,CCN(C)C1CCCCCC1NC1(C)CC(C)CC(C)C1,HIVNEHFOKCZRNO-UHFFFAOYSA-N
rxn:2:136698:78879,COc1ccc2c(c1)CCC(CNC(CCN1CCCC1)c1ccc3c(c1)OCCO3)O2,GVPIKLXSBHQTGS-UHFFFAOYSA-N
rxn:2:137053:110333,CC12CC(C1)C(CNC1CCN(S(C)(=N)=O)CC1)CO2,PSJGXZIXYVCTAL-UHFFFAOYSA-N
rxn:2:137422:109709,COc1cc2c(cc1OC)C(NCCC(c1ccc3c(c1)OCO3)C1CCCC1)C(F)C2,KYGQKFNDLMLZNM-UHFFFAOYSA-N
rxn:2:137422:137444,COc1cc2c(cc1OC)C(NCCC(c1ccc3c(c1)OCO3)C1CCCC1)CCO2,RGGFLZRKJIBIMK-UHFFFAOYSA-N
rxn:2:137422:84296,CCC(NCCC(c1ccc2c(c1)OCO2)C1CCCC1)c1cc2c(cc1OC)OCO2,ATCYVZMZPKMVIS-UHFFFAOYSA-N
rxn:2:138199:78879,COC1CCC1CNC(CCN1CCCC1)c1ccc2c(c1)OCCO2,XMHSNXHYDMMUFQ-UHFFFAOYSA-N
rxn:2:139396:133317,COCC(CC1CCOCC1)NCCC1CC1c1ccc2c(c1)CCO2,JTVZPVYIIRPRPV-UHFFFAOYSA-N
rxn:2:139785:85527,Cc1ccc(C)c(C(CCN2CCCC(C)C2)NOC2CCCC3CCC32)c1,SXILKARXPFBZCP-UHFFFAOYSA-N
rxn:2:140723:78879,COc1ccc2c(c1)C(NC(CCN1CCCC1)c1ccc3c(c1)OCCO3)CCCO2,WHQFIVBVBWQTAO-UHFFFAOYSA-N
rxn:2:141284:107189,CC[C@]1(F)CCCC[C@@H]1NC(CCc1c(C)cccc1C)C1CCCC1,RIRNTZJABPGNAK-VYCPFJESSA-N
rxn:2:67048:122653,COc1ccccc1C(NCCCC1CCCCN(C2CCCC2)C1)C1CCCO1,ISZXOKUDYYIPIE-UHFFFAOYSA-N
rxn:2:67969:139821,COC(CNC1CCCCC1CN1CCOC2CCCC21)c1ccc2c(c1)OCCO2,GCCQSMQBVYMSFY-UHFFFAOYSA-N
rxn:2:67969:94795,COC(CNC1CCCC1CN1CCOC2CCCCC21)c1ccc2c(c1)OCCO2,ZSSNURKZWPTLFK-UHFFFAOYSA-N
rxn:2:68597:105880,COC1CCC2(CC1)CC(NCCC1CC1c1scc3c1OCCO3)CCO2,FDIRBWPQYBGGRU-UHFFFAOYSA-N
rxn:2:68597:121640,COC1CCC2(CC1)CC(NCc1ccc(C#CC3CC3)s1)CCO2,IQSYKNHJIHQWDT-UHFFFAOYSA-N
rxn:2:68597:140527,COC1CCC2(CC1)CC(NCCc1ccccc1C1CCN3CCCC13)CCO2,IKQHLROOYWIIMN-UHFFFAOYSA-N
rxn:2:68597:88189,COC1CCC2(CC1)CC(NCc1cc(C#CC3CC3)cs1)CCO2,VDJNAXPZOLOJME-UHFFFAOYSA-N
rxn:2:69471:133317,COCC(CC1CCOCC1)NCCC1CC1c1cccc2c1OCO2,QFMDHHICNYMCNC-UHFFFAOYSA-N
rxn:2:69577:160157,COC1CCCCC1CCNC(CCN1CCC(C)CC1)c1ccc2c(c1)OCCO2,FMLVJIXPMJFTJJ-UHFFFAOYSA-N
rxn:2:70424:92885,CN(c1ccc2c(c1)OCO2)C1CCC(NCC23CC(F)(CO2)C3)CC1,UNBGIVKCGBQHAY-UHFFFAOYSA-N
rxn:2:70454:84473,COc1cc(C2CC2CCNC2CCC3CCCCN3C2)cc2c1OCO2,DINCAOOAGANSJB-UHFFFAOYSA-N
rxn:2:72101:84473,COc1cc(C2CC2CCNC2CCC(OC3CC3)CC2)cc2c1OCO2,JEBOXOXKMRBCFT-UHFFFAOYSA-N
rxn:2:73958:138334,COc1ccc(C)c2c1SCC(CCNC1CCN(C3(C)COC3)CC1)C2,IIVPDZCWQFJAAW-UHFFFAOYSA-N
rxn:2:74018:86625,COC(CCNC1CCC2(COC2)OC1)c1ccc2c(c1)OCCCO2,ZEVXSDLVEIHNEQ-UHFFFAOYSA-N
rxn:2:74895:100839,COc1cc(C2CC2CNC2CCCCC2CN2CCCCC2)cc2c1OCO2,ZFBWWLAHTXOOIQ-UHFFFAOYSA-N
rxn:2:74987:77220,COc1ccc2c(c1)C(NC(CN1CCCCC1)c1ccc3c(c1)OCO3)CC1(CCOCC1)O2,RCTNPBVYFUDNQN-UHFFFAOYSA-N
rxn:2:74987:93658,COc1ccc2c(c1)C(NC(CN1CCCC1)c1ccc3c(c1)OCO3)CC1(CCOCC1)O2,FPWBMXFQYYOAMP-UHFFFAOYSA-N
rxn:2:75348:133317,COCC(CC1CCOCC1)NCCC1CN(c2nc3ccccc3o2)CCO1,KIPSDAZUPAIURU-UHFFFAOYSA-N
rxn:2:75657:115680,CCC(COCC1CCOC1)N[C@H]1CCCN(C)[C@H]1C,FSKQQBQWHVTMKV-LBDPXKHJSA-N
rxn:2:75883:138252,CCN(C)C1CCCCCC1N[C@H]1[C@@H]2CC[C@H]1CN(C)C2,XGGSBZFMAWDXBW-QWJKERNSSA-N
rxn:2:76195:90459,CN1CCCN(Cc2ccoc2CNC2CCCC3CN(C)CC32)CC1,GLKIRQLXIRFYMS-UHFFFAOYSA-N
rxn:2:77349:85852,CN(C)C1COCCC1NOC[C@@H]1[C@@H]2CCC#CCC[C@@H]21,RFZDPANLQBTGCL-FWTFNCGHSA-N
rxn:2:77748:86625,COC(CCNC1CCN2CCOC[C@@H]2C1)c1ccc2c(c1)OCCCO2,KAWRGHCBODGILO-XBMUEBEBSA-N
rxn:2:78620:122201,COC1(CNC(COC2CCOCC2)c2ccc(C)s2)COCCOC1,DPQJRBKFFSIHFU-UHFFFAOYSA-N
rxn:2:79084:102829,CC1CC2C(CC1N[C@@H]1COC[C@H]1CN(C)C)[C@H]1CC[C@@H]2C1,FKXCOFNXWWXKBI-ZFMHREGVSA-N
rxn:2:79084:103470,CC1CC2C(CC1N[C@@H]1CC[C@H]1N(C)C)[C@H]1CC[C@@H]2C1,YXYNFCWDYONANT-GEAZRFKYSA-N
rxn:2:80978:158451,COc1ccc(Cn2ncc3c2CCC(C)C3NCC2C(OC)C23CCOCC3)cc1,SUTHARHDTPNDKO-UHFFFAOYSA-N
rxn:2:81394:151726,COc1c2c(cc3c1C(CC(C)NOC1CCCCO1)N(C)CC3)OCO2,ZVJLCOHFAUUFJZ-UHFFFAOYSA-N
rxn:2:82188:103641,COCc1ccc(C2CC2CNC2CCC(CC3CCCO3)CC2)o1,JXMDMSQEANXNET-UHFFFAOYSA-N
rxn:2:82188:132754,COCc1ccc(C2CC2CNC2CCC(C3CCOCC3)CC2)o1,LPWMHIAUCKFZBW-UHFFFAOYSA-N
rxn:2:82188:141537,COCc1ccc(C2CC2CNC2CCC(CC3CCCCO3)CC2)o1,MOWRJLIKNKGCEQ-UHFFFAOYSA-N
rxn:2:82188:84299,COCc1ccc(C2CC2CNC2CCCC(C3CCOCC3)C2)o1,KKZBMQBAIBBCDN-UHFFFAOYSA-N
rxn:2:82513:102181,COCc1ccc(CNC2CCC(C3(C4CCOCC4)COC3)CC2)o1,ZWWRUTMHWMQYSV-UHFFFAOYSA-N
rxn:2:82836:91894,COc1cc(C(C)NCCC2CCCN(CC3CSC3)C2)cc2c1OCO2,UANXCIUBEZVSRQ-UHFFFAOYSA-N
rxn:2:84013:119388,COc1ccc2c(c1)CC(F)C2NCCCC1CCCCN(C2CSC2)C1,MEIIWLYXRRJVJX-UHFFFAOYSA-N
rxn:2:84013:122653,COc1ccccc1C(NCCCC1CCCCN(C2CSC2)C1)C1CCCO1,WMSLSQKQNKEPBN-UHFFFAOYSA-N
rxn:2:84296:132177,CCC(NCC1(N2CCOCC2)CCOCC1)c1cc2c(cc1OC)OCO2,PCINHJHLNALGOD-UHFFFAOYSA-N
rxn:2:84296:137422,CCC(NCCC(c1ccc2c(c1)OCO2)C1CCCC1)c1cc2c(cc1OC)OCO2,ATCYVZMZPKMVIS-UHFFFAOYSA-N
rxn:2:84296:140749,CCC(NCCC1CCCN(C)C2CCCCC12)c1cc2c(cc1OC)OCO2,POFHMQVRZWEEIO-UHFFFAOYSA-N
rxn:2:84296:80978,CCC(NCC1C(OC)C12CCOCC2)c1cc2c(cc1OC)OCO2,WHXUCNGKJSYOTM-UHFFFAOYSA-N
rxn:2:84328:104940,C[Si](C)(C)CCc1ccc(NC2CCCCCCCCCCCC[C@H]3C[C@H]23)cc1,OLHTWZNJZITBTB-OGUPFJCYSA-N
rxn:2:84473:103675,COc1cc(C2CC2CCNC2CCC(CC3CCCN(C)C3)CC2)cc2c1OCO2,NGQDZJHTDNDOIH-UHFFFAOYSA-N
rxn:2:84473:104631,COc1cc(C2CC2CCNC2CCCCC2N2CCSCC2)cc2c1OCO2,LLNVMPILVLWBPJ-UHFFFAOYSA-N
rxn:2:84473:111892,COc1cc(C2CC2CCNC2CCCN(C3CCCCCC3)C2)cc2c1OCO2,AOEWRGGLMLIOAD-UHFFFAOYSA-N
rxn:2:84473:128741,COc1cc(C2CC2CCNC2CCC(CC3CCOC3)CC2)cc2c1OCO2,KZUYQVPRSCEAML-UHFFFAOYSA-N
rxn:2:84473:132559,COc1cc(C2CC2CCNC2CCN(C3CCN(C)CC3)CC2)cc2c1OCO2,WIXJNGLZPHRIRH-UHFFFAOYSA-N
rxn:2:84473:138334,COc1cc(C2CC2CCNC2CCN(C3(C)COC3)CC2)cc2c1OCO2,VKQVZEOMIQNIMG-UHFFFAOYSA-N
rxn:2:84473:141281,COc1cc(C2CC2CCNC2CCCN3CCCC23)cc2c1OCO2,OAOAZAOYGCXFFF-UHFFFAOYSA-N
rxn:2:84473:75086,COc1cc(C2CC2CCNC2CCN(CC3CCCCN3C)CC2C)cc2c1OCO2,WHGLZVTYQUFLDP-UHFFFAOYSA-N
rxn:2:84473:75183,COc1cc(C2CC2CCNC2CCCCC2N2CC(C)CC(C)C2)cc2c1OCO2,NBQCWQOENYUTOZ-UHFFFAOYSA-N
rxn:2:84473:77709,COc1cc(C2CC2CCNC2CCN(CC3CCCCC3)CC2)cc2c1OCO2,WOYVXEOMJLUERW-UHFFFAOYSA-N
rxn:2:84473:86964,COc1cc(C2CC2CCNC2CCN(c3ccc4c(c3)OCCCO4)C2)cc2c1OCO2,WXDPKCUFYZIWFX-UHFFFAOYSA-N
rxn:2:84473:96779,COc1cc(C2CC2CCNC2CCN(C3CCCCC3C)CC2)cc2c1OCO2,TYUCGJVSJJPRGH-UHFFFAOYSA-N
rxn:2:86625:106630,COC(CCNC1CCCC2(C1)SCCS2)c1ccc2c(c1)OCCCO2,RRZREGVUTYNDHQ-UHFFFAOYSA-N
rxn:2:86625:108419,COC(CCNCC1CCCCN1C1CCCCC1)c1ccc2c(c1)OCCCO2,ASDVYFDKXFDTSE-UHFFFAOYSA-N
rxn:2:86625:112260,COC(CCNC1CCCCC12SCCS2)c1ccc2c(c1)OCCCO2,GMOXTLBJQAULSM-UHFFFAOYSA-N
rxn:2:86625:113237,COC(CCNCC1CCCCN1C1CC1)c1ccc2c(c1)OCCCO2,FJBZVDLIOYIBRV-UHFFFAOYSA-N
rxn:2:86625:116616,COC(CCNC1CCOCC12CCC2)c1ccc2c(c1)OCCCO2,CSHCEMLJXVSUNV-UHFFFAOYSA-N
rxn:2:86625:122933,COC(CCNC1CCCCC12CCOCC2)c1ccc2c(c1)OCCCO2,HVFPLRCOCVJYAG-UHFFFAOYSA-N
rxn:2:86625:123085,COC(CCNC1CCCC2(CCOCC2)C1)c1ccc2c(c1)OCCCO2,IKRMEJPDMUUHQN-UHFFFAOYSA-N
rxn:2:86625:123787,COC(CCNC1COC2(CCCC2)C1)c1ccc2c(c1)OCCCO2,DBNCNFDNXFRTJM-UHFFFAOYSA-N
rxn:2:86625:124956,COC(CCNC1CCc2cc(OCC3CCCCC3)ccc21)c1ccc2c(c1)OCCCO2,WSAVKDLYJPHUMP-UHFFFAOYSA-N
rxn:2:86625:128741,COC(CCNC1CCC(CC2CCOC2)CC1)c1ccc2c(c1)OCCCO2,ZRDAWEKTRHVYKY-UHFFFAOYSA-N
rxn:2:86625:134920,COC(CCNC1CCC2(CCOCC2)C1)c1ccc2c(c1)OCCCO2,MQVULYODTJWRSU-UHFFFAOYSA-N
rxn:2:86625:135941,COC(CCNC1CC2(CCOCC2)Oc2cccnc21)c1ccc2c(c1)OCCCO2,DFSNCLKHVZGTBH-UHFFFAOYSA-N
rxn:2:86625:68991,COC(CCNC1CCOC2(CCC2)C1)c1ccc2c(c1)OCCCO2,CLCUDGSCRMRLAV-UHFFFAOYSA-N
rxn:2:86625:85910,COC(CCNC1CC2(COCCO2)C1)c1ccc2c(c1)OCCCO2,XWYSBMFRZFQVEG-UHFFFAOYSA-N
rxn:2:86625:89451,COC(CCNC1CCCc2nc(N3CCCCC3)sc21)c1ccc2c(c1)OCCCO2,ZUKDMTLJDSVREM-UHFFFAOYSA-N
rxn:2:87256:96868,COC1CCCC(CCNC(C)c2cc(CN3CCOCC3)cs2)C1,YUYGTLJJMIHQQI-UHFFFAOYSA-N
rxn:2:88104:87256,COC1C(CNC(C)c2cc(CN3CCOCC3)cs2)C12CCCC2,USGAHBYUVGKECS-UHFFFAOYSA-N
rxn:2:88309:151726,COc1c2c(cc3c1C(CC(C)NOC1CCCCC1)N(C)CC3)OCO2,WIOLLGOOTHDBTL-UHFFFAOYSA-N
rxn:2:89326:113791,CC(CCN1CCCCCC1)N[C@@H]1[C@@H]2CC[C@H]1CN(C)C2,DTHAUHLJRCOKAN-XQJIBGEZSA-N
rxn:2:89347:78879,COc1cccc2c1CCC(CNC(CCN1CCCC1)c1ccc3c(c1)OCCO3)O2,VSWYHFBLNFPIGI-UHFFFAOYSA-N
rxn:2:89497:67296,COc1ccc2c(c1)C(CNC(C)c1ccc3c(c1)OCCOCCOCCO3)CCCO2,SJVSIXFFNQNSCF-UHFFFAOYSA-N
rxn:2:91323:77928,COCOc1cc2c(cc1C(C)NCC1COCCOCCOCCOCCO1)CCO2,JAHCXRSTPDQLMU-UHFFFAOYSA-N
rxn:2:92039:111950,COc1ccc2c(c1)N1CCCCC1CC2NCCC1CC1c1ccc2c(c1)OCCO2,PHSAFJJHBNMZHW-UHFFFAOYSA-N
rxn:2:92039:133317,COCC(CC1CCOCC1)NCCC1CC1c1ccc2c(c1)OCCO2,GIXSQRWGHREUJK-UHFFFAOYSA-N
rxn:2:92530:106465,CCN1C2CCCC1CC(N[C@H]1CCC[C@@H]1N(C)C)C2,PPBMGVLLPVKYDB-WIJBJCKWSA-N
rxn:2:92796:107060,COC1CC2(CC(NCCC3CCC(c4ccc5c(c4)OCO5)CC3)CCO2)C1,WLGHWCFVBNCCNB-UHFFFAOYSA-N
rxn:2:96868:122201,COC1CCCC(CCNC(COC2CCOCC2)c2ccc(C)s2)C1,UWIZBEBXPRKEMM-UHFFFAOYSA-N
rxn:2:97231:126334,C[Si]1(C)CCCC(CCNC2CCN(CCc3cccs3)CC2)CC1,CFRPDWYMFNRXQC-UHFFFAOYSA-N
rxn:2:97482:129258,CCC1COCCN1CC1(CNC2CCC3C(COC)C23)CCOCC1,PCRJXIZSDBKPJV-UHFFFAOYSA-N
rxn:2:97713:78879,COc1ccc2c(c1)CCCC2CNC(CCN1CCCC1)c1ccc2c(c1)OCCO2,SDZSRYQTQIKXNO-UHFFFAOYSA-N
rxn:2:97918:98960,COC1CCC(NCCC2(c3cc4c(cc3C)OCO4)COC2)C2CCC12,IJOYUXQOAAJRDE-UHFFFAOYSA-N
rxn:2:98787:132036,COC1COCCC1CNC(CCN1CCOCC1)c1ccc2c(c1)OCCO2,DIXQSPOZTRBVAJ-UHFFFAOYSA-N
000F95AC4F835CF5_C3EFA98DBCDBCB71_6034_DP,COC2=C1C=CN(C(C1=CC=C2)=O)CC45OC3(CNC3)C(C4)(N)C5,IKYHSRDEYZQNDR-UHFFFAOYSA-N
0099C214FEAC30DC_F5667310479375D8_6041_DP,NC(=O)NC1=CC(=C(C=C1)F)NC2(CNC2)C3=NC=C(C=C3)F,AKTLFISSQSELNM-UHFFFAOYSA-N
01B519F73453BCA7_E77A8DAEA0430ECF_6029_UN,N(C1C2CC3CC1CC(C2)(F)C3)[S](C4=CN=CC5=CC=CC(=C45)[N](=O)=O)(=O)=O,HXKKCPVEMJFUKI-UHFFFAOYSA-N
02EF61C809C94664_E1F255B3FC2F5343_6041_DP,N1CCC(CC1)OCC2=CC(=CC=C2)NCC3(C)CCCS3,PPGFBNKTGPKEBC-UHFFFAOYSA-N
042CC1DA59B2AF13_0DB179255B533044_6038_DP,N4CC3(F)CC(CNC([C@H]1CNC[C@@H]1C2=CC=C(C=C2)F)=O)(C3)C4,ZSUIGOQJSLALLQ-WWXIPJKBSA-N
043F3CD4C42E4CEA_66A00DBE929299E3_6026_UN,O=[N](=O)C1=C(C=C(C(=C1)[S](=O)(=O)N2C4=C(C3CCCC2(O)C3)N=CC=C4)Br)F,DPBWEOJOAGSNNB-UHFFFAOYSA-N
047F9B99A74D1A32_F50380AFB6FEF776_6038_DP,N1CC3CCC1C(CNC(=O)C2=C(C=C(C(=C2)F)[N](=O)=O)F)C3,GFRAKBLGRZJIEP-UHFFFAOYSA-N
06A0B710D3D20BE2_555871E71BE4E0BF_6038_DP,N(C1=CC(=CC=C1)C2SCCS2)C(C34CC(CNC3)(F)C4)=O,MXJNWOYDRXOUAE-UHFFFAOYSA-N
06C258FD44A435F3_C8222F27D5719FD9_6041_UN,NC(=O)NC1=C(C=CC(=C1)NC2CC3CC2C4CCCC34)C(=O)O,SOUOGSBIMZKQTJ-UHFFFAOYSA-N
073CAFB8AABE1223_2EAAB81A3C60B976_6031_DP,O(C(=O)[C@@H]2CC1=C(C=CC=C1)N2)CC45OC3(CNC3)C(C4)(N)C5,SXQDVAKGFOEFPV-JEYLPNPQSA-N
073CAFB8AABE1223_E129530FD6A31463_6031_DP,O(C(=O)[C@@H]2CC1=C(C=CC=C1)N2)CC45OC3(CNC3)C(C4)(N)C5,SXQDVAKGFOEFPV-JEYLPNPQSA-N
07C585E631F403CC_7EC658734BA1E920_6041_DP,C[N]1N=NC2=C1C=CC(=C2)NC3CNCC34CCOCC4,SQXQBPJLEMPADE-UHFFFAOYSA-N
08AD748769E15287_FB26CE20DD513694_6029_UN,C1C2CC3CC1CC(C2)N3[S](C4=C(C(O)=O)C(=CC=C4F)F)(=O)=O,CPYYYOSEARESNU-UHFFFAOYSA-N
09C1595D4910EE53_8AF965EE9CB115EF_6028_UN,N(C1CC2(C1)C3CCC(C2)C3)[S](C4=C(OC)C=C(C(=C4)F)F)(=O)=O,LRJHXMZIOKTGTG-UHFFFAOYSA-N
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E40E99B831467E6A_512535B1BC9A676B_6034_UN,CN5CC(C1=NN=C(C)N1C[C@H]2[C@@H](CNC2)C3=CSC=C3)C4(CNC4)C5,DHEBPRMITWHEIE-PYNWJHIZSA-N
E7032120E11951A7_23C1D0E08F040B26_6038_DP,N3CC2(F)CC(CNC(C1=C(N)NC(C(=C1)C#N)=O)=O)(C2)C3,SZUYJTNXIRMMLS-UHFFFAOYSA-N
E7DC8F967FC2AFCC_E784B2733D96CEEE_6029_UN,N(C1=CC=C(C=C1)C24CC3CC(CC(C2)C3)C4)[S](C5=C(C(O)=O)C(=CC=C5)Cl)(=O)=O,JZFQSIJLZZXPJK-UHFFFAOYSA-N
EBD687E66795EF89_DBDA85CB86F7E2E6_6029_UN,N(C1C2CC3CC1CC(C2)(F)C3)[S](C4=CC(=C(C=C4)N=C=O)C#N)(=O)=O,GSDSZIRRMVARPI-UHFFFAOYSA-N
F062D5A3F407AA39_975766D1F8CA1D43_6041_DP,C[N]1N=CC2=C1N=CC=C2NC3CNCC34CCOCC4,HUKAERULKOINID-UHFFFAOYSA-N
F1131C5923F1A703_92856BC54A74AF25_6034_UN,NCCC1=CC(=CN(C1=O)CC23CC(F)(C2)CNC3)Br,JXHSSDWQEABRCO-UHFFFAOYSA-N
F389B8797CBB67D4_500234C3495B1208_6041_UN,C2(=C(C=C1C3CCC(C1=N2)C3)C#N)NC4=C(C=CC=C4F)[N](=O)=O,UFGUIWZBTQMSGE-UHFFFAOYSA-N
F3A529F280F2CAE0_6E13AE14856AEEAC_6039_UN,COC1=C(C=CC=C1)C(COCCC3COC2(CCCC2)O3)OC4CCOCC4,OJMFHWLFUAFGOC-UHFFFAOYSA-N
F3E57EB0F1AE8209_6F16624B8FD97343_6029_UN,N(C1C2CC3CC1CC(C2)(F)C3)[S](C4=C(OC)C=CC(=N4)C#N)(=O)=O,SVNDEHMRXJPLIM-UHFFFAOYSA-N
F52CA26B178A7960_1213B3AD60391A91_6041_UN,C1(=CC2=C(C=C1)OCCC2=O)NC3=CC4=C(C=C3)SC5=NCCN45,ZETRHXGVLIMODH-UHFFFAOYSA-N
F54B78F40A159120_D789F33E929CD688_6029_UN,N(C1C2CC3CC1CC(C2)(F)C3)[S](C4=CC=CC5=C4N=C(C(O)=O)C=C5Cl)(=O)=O,UDINGALSHJCTAA-UHFFFAOYSA-N
F766C54C668BB443_18632ADA6035CF56_6029_UN,N(CC12CCC(CC1)(C(F)(F)F)CC2)[S](C3=C[NH]C4=C3C=C([N](=O)=O)C=C4)(=O)=O,XCGSPMUBXZUUFY-UHFFFAOYSA-N
FAAAE27A55ADA273_7DE1C997CE78C4F5_6038_UN,N(C2=C1C(NNC(C1=CC=C2)=O)=O)C(=O)C45CC3(F)CC(F)(CC(F)(C3)C4)C5,IBZRLNKHCIVNJW-UHFFFAOYSA-N
FB4C8441CBB19B92_9D161891152F855D_6038_DP,N(C1=CC2=C(C=C1)[NH]N=N2)C(C3CC4CNC3C=C4)=O,OGHMPGMKQYZUDD-UHFFFAOYSA-N
FBBCD207DF849BC7_1800AFAEB262F34A_6029_UN,N(C1C3CC2CC(CC1C2)C3)[S](C4=CC(=C(C(O)=O)C(=C4)F)F)(=O)=O,CQDLRBCULDEHSI-UHFFFAOYSA-N
FCE4CC20F2AA08C2_C382CE37273A33D3_6031_DP,O(C(=O)CC1NCCC2=C1C=CC=C2)CC45OC3(CNC3)C(C4)(N)C5,AJMIYRUTUDEWQO-UHFFFAOYSA-N
FE7AF2FC23300FEF_EC01C76A46241128_6029_UN,N(C1C2CCCC1COC2)[S](C3=C(C=CC(=C3OC)OC)CCl)(=O)=O,VMZFLDHZBWTNOS-UHFFFAOYSA-N
FF6F732D50DCCB26_F31DB60210F6D1A3_6041_DP,COC1=C(C=C(C=N1)NC2C3COCC2CNC3)[S](=O)O,RNALQEDPTHOGOM-UHFFFAOYSA-N
rxn:2:100360:104771,CC1(C)CC(NCc2cccc(COC3CCOCC3)c2)CC2CCCN21,WYHSQNOAZFRLQF-UHFFFAOYSA-N
rxn:2:100360:116764,CC1(C)CCC2CC(NCc3cccc(COC4CCOCC4)c3)CCN21,HBUKUEONDJWOBU-UHFFFAOYSA-N
rxn:2:101921:130400,CN1CCC(CCNC2CCC(OCCN3CCCC3)CC2)c2cc3c(cc21)OCCO3,RVTDNKKMRQLLDP-UHFFFAOYSA-N
rxn:2:102749:108419,C[Si](C)(C)C#Cc1cccc(CNCC2CCCCN2C2CCCCC2)c1,SBZCTLPQYJVXKM-UHFFFAOYSA-N
rxn:2:104771:100360,CC1(C)CC(NCc2cccc(COC3CCOCC3)c2)CC2CCCN21,WYHSQNOAZFRLQF-UHFFFAOYSA-N
rxn:2:104771:140325,CC1(C)CC(NCc2ccc(COC3CCOCC3)cc2)CC2CCCN21,NXEZDDGFPKWKOK-UHFFFAOYSA-N
rxn:2:107040:110248,COc1ccc2c(c1)C(NCC1CC1c1ccc3c(c1)OCCCO3)CC1(CCCC1)O2,FHEGYCGNWBRHIV-UHFFFAOYSA-N
rxn:2:107060:77928,COCOc1cc2c(cc1C(C)NCCC1CCC(c3ccc4c(c3)OCO4)CC1)CCO2,XKRNJAOBYRSBBV-UHFFFAOYSA-N
rxn:2:109156:115706,CN1CCC(NCCOC2CCCCC2)C1Cc1cccc2c1OCO2,FMVBEJULXUKTRK-UHFFFAOYSA-N
rxn:2:109156:151726,COc1c2c(cc3c1C(CC(C)NCCOC1CCCCC1)N(C)CC3)OCO2,LYDRXWCDFCVDHM-UHFFFAOYSA-N
rxn:2:110248:135300,COc1ccc2c(c1)C(NCCC1CC1c1ccc3c(c1)OCCCO3)CC1(CCCC1)O2,ADVZKCGGIYHWDJ-UHFFFAOYSA-N
rxn:2:110248:137630,COc1ccc2c(c1)C(NC(COC1CCCC1)c1ccc3c(c1)OCO3)CC1(CCCC1)O2,GHJYWLHRMSRZJP-UHFFFAOYSA-N
rxn:2:110670:116270,CN1CCC(c2ccnc(C3(CNC4CCC5SCCSC45)CC3)n2)C1,HYLYRZXGKYYHHM-UHFFFAOYSA-N
rxn:2:113440:86868,CC1CC(COCCNC(CC2CCCN2C)CC2CCCN2C)C1,BKFJVNCUHJCMLO-UHFFFAOYSA-N
rxn:2:115103:125290,COc1cccc2c1OCC(OC)C2NCc1cc(COC2CCCC(C)C2)c(C)o1,AEKNOESSTVNSHP-UHFFFAOYSA-N
rxn:2:115706:125922,CN1CCC(NCCCOC2CCCCCC2)C1Cc1cccc2c1OCO2,NEHYHSGCVUEILS-UHFFFAOYSA-N
rxn:2:116764:140325,CC1(C)CCC2CC(NCc3ccc(COC4CCOCC4)cc3)CCN21,KRMJVMLYMGXRLD-UHFFFAOYSA-N
rxn:2:118350:85634,CN1CCC(c2c[nH]c(C3CCC(NCCCC4COC4)CC3)n2)C1,OTVQUBMFNZPJGV-UHFFFAOYSA-N
rxn:2:120891:102181,CCOCC1(c2ccc(NC3CCC(C4(C5CCOCC5)COC4)CC3)cc2)CC1,YOZMPZAEZRFHOD-UHFFFAOYSA-N
rxn:2:125705:85634,CN1CCC(c2c[nH]c(C3CCC(NCCC4CCSCC4)CC3)n2)C1,JUFYEVIJHSTUMW-UHFFFAOYSA-N
rxn:2:125921:98744,CCCC1(CN(C)C)CCC(NC(COC)C2CCC(C)CC2)CC1,QFZXLODVCVPHLJ-UHFFFAOYSA-N
rxn:2:125922:150331,COc1ccc(C(C)NCCCOC2CCCCCC2)cc1-c1ccc2c(c1)OCCCO2,SFKJSKUTESWABM-UHFFFAOYSA-N
rxn:2:126348:135300,COc1ccc2c(c1)OC1(CCCC1)CC2NCCC1CC1c1ccc2c(c1)OCCCO2,MQEUTAIOMZTHBL-UHFFFAOYSA-N
rxn:2:127114:163913,COCCOc1ccc(-c2ccc3c(c2)CCC(NCC2(c4ccc5c(c4)OCO5)CCOCC2)C3)cn1,WIVPLZJBBXHZCY-UHFFFAOYSA-N
rxn:2:129857:85634,CN1CCC(c2c[nH]c(C3CCC(NCCC4CCCS4)CC3)n2)C1,AVLBAYCJJASENU-UHFFFAOYSA-N
rxn:2:130400:132660,CN1CC(CCNC2CCC(OCCN3CCCC3)CC2)Cc2cc3c(cc21)OCCO3,MCAXIUKNICXYMZ-UHFFFAOYSA-N
rxn:2:135300:110248,COc1ccc2c(c1)C(NCCC1CC1c1ccc3c(c1)OCCCO3)CC1(CCCC1)O2,ADVZKCGGIYHWDJ-UHFFFAOYSA-N
rxn:2:135300:112596,COc1cc2c(c3c1C(NCCC1CC1c1ccc4c(c1)OCCCO4)CC(C)O3)CCO2,AWMOHTPIFOWJEC-UHFFFAOYSA-N
rxn:2:135300:77928,COCOc1cc2c(cc1C(C)NCCC1CC1c1ccc3c(c1)OCCCO3)CCO2,RPCPLOSJLWBGMU-UHFFFAOYSA-N
rxn:2:137761:83474,C[Si]1(C)CCC(CCNC(CN2CCCC2C2CCCC2)c2ccc[nH]2)C1,ZWMNABBSQLCXRU-UHFFFAOYSA-N
rxn:2:138062:143085,CC1=NC(NCCCN2C3COCC2C3)c2cc3c(cc2C1=O)OCO3,JNOCNMHYGVQAFH-UHFFFAOYSA-N
rxn:2:139413:101661,C[Si](C)(C)c1cccc(C#CCNC2CCCC(C3CCCCC3)C2)c1,RNYKBAOWFWDTOA-UHFFFAOYSA-N
rxn:2:139413:81014,C[Si](C)(C)c1cccc(C#CCNC2CCCCC2C2CCCCC2)c1,JAWSEDZCWPJMND-UHFFFAOYSA-N
rxn:2:140325:104771,CC1(C)CC(NCc2ccc(COC3CCOCC3)cc2)CC2CCCN21,NXEZDDGFPKWKOK-UHFFFAOYSA-N
rxn:2:65833:86911,CC(CCCN1CCCC1C1CCCC1)NCC[C@@H]1CCCN1C,OLLGSMVEPLUDED-CKHPTIKVSA-N
rxn:2:69718:103675,CN1CCCC(CC2CCC(NCc3ccc(COC4CCOCC4)o3)CC2)C1,CCTHKYFVEDKTJA-UHFFFAOYSA-N
rxn:2:69718:131841,CN1CCC2(CC1)CC(NCc1ccc(COC3CCOCC3)o1)C2,YWSZRFFCKOAINL-UHFFFAOYSA-N
rxn:2:71475:128881,CC1(C)[C@@H]2CC(NCC#Cc3cccc(COC4CCCCC4)c3)C[C@@H]21,NEORENIMFUHJSQ-BRTIRZTQSA-N
rxn:2:72060:84473,COc1cc(C2CC2CCNC2CCCCC2c2ccc3c(c2)OCCO3)cc2c1OCO2,ZIFUSRPDYJNJJV-UHFFFAOYSA-N
rxn:2:72997:72101,Cc1cc2c(cc1C(C)OCCNC1CCC(OC3CC3)CC1)OCCO2,JQSLOJKVYVREKW-UHFFFAOYSA-N
rxn:2:74460:68518,CCOc1cc2c(cc1CC(C)NC1CC(OCC)C1OC)OC(C)C2,PGRCBMWTMQMIQX-UHFFFAOYSA-N
rxn:2:74988:115706,CN1CCC(NCCOC2CCCCCC2)C1Cc1cccc2c1OCO2,LFVAAJOVIVBOFA-UHFFFAOYSA-N
rxn:2:75692:138646,COc1cc2c(cc1OC)C(NC13COCC(CN(C)C1)C3(F)F)CC=N2,JONILEBIOJNMFJ-UHFFFAOYSA-N
rxn:2:76218:103675,CN1CCCC(CC2CCC(NCc3ccc(COC4CCCCC4)o3)CC2)C1,GWYVLCPFHOUDHI-UHFFFAOYSA-N
rxn:2:76284:131189,Cc1ccc2c(CCNC3CCCCCC3CN3CCC(C)CC3)c(C)n(C)c2c1,KAKVWZXFPZSACH-UHFFFAOYSA-N
rxn:2:76560:166208,COc1c2c(c(C(C)NCCCOC3CCC3)c3c1OCO3)CCN(C)C2,ZHOCICVXCXQLQA-UHFFFAOYSA-N
rxn:2:77928:107060,COCOc1cc2c(cc1C(C)NCCC1CCC(c3ccc4c(c3)OCO4)CC1)CCO2,XKRNJAOBYRSBBV-UHFFFAOYSA-N
rxn:2:77928:140527,COCOc1cc2c(cc1C(C)NCCc1ccccc1C1CCN3CCCC13)CCO2,XIIVWINZINJPRG-UHFFFAOYSA-N
rxn:2:81872:163913,COCCOc1ccc(-c2ccc3c(c2)CCC(NC2(c4ccc5c(c4)OCCCO5)CCOCC2)C3)cn1,GBGUKWCJAUTALL-UHFFFAOYSA-N
rxn:2:83474:137761,C[Si]1(C)CCC(CCNC(CN2CCCC2C2CCCC2)c2ccc[nH]2)C1,ZWMNABBSQLCXRU-UHFFFAOYSA-N
rxn:2:84473:141708,COc1cc(C2CC2CCNC2CC(C)Oc3cc4c(cc32)CCCC4)cc2c1OCO2,QTSATLCVSJJHKJ-UHFFFAOYSA-N
rxn:2:84473:72060,COc1cc(C2CC2CCNC2CCCCC2c2ccc3c(c2)OCCO3)cc2c1OCO2,ZIFUSRPDYJNJJV-UHFFFAOYSA-N
rxn:2:84473:91384,COc1cc(C2CC2CCNC2CCC(Cc3ccc4c(c3)CCCC4)CC2)cc2c1OCO2,YIUKUURBNXPPKW-UHFFFAOYSA-N
rxn:2:84473:93665,COc1cc(C2CC2CCNC2CCN(c3ccc4c(c3)OCCO4)CC2)cc2c1OCO2,UJYMXPACMRNPMO-UHFFFAOYSA-N
rxn:2:84685:104771,CC(C)c1c(C2CCC2)nn(C)c1NC1CC2CCCN2C(C)(C)C1,HZAUAZDQIQUCKR-UHFFFAOYSA-N
rxn:2:85116:151726,COc1c2c(cc3c1C(CC(C)NCCCOC1CCCC1)N(C)CC3)OCO2,FFSAHAWLGPVMFT-UHFFFAOYSA-N
rxn:2:85625:103699,CC(C)(CCONC1CCc2c(OC3CCCCC3)cccc21)c1ccc2c(c1)OCO2,IOEAHCALEWYVJM-UHFFFAOYSA-N
rxn:2:85656:97442,COc1cc(C)c(C)cc1C(CCSC)NC1CCOCC1OCC1CCCCO1,KIHZYQLSFLRTJD-UHFFFAOYSA-N
rxn:2:85923:84296,CCC(NCC1CCC(Oc2ccc3c(c2)OCO3)CC1)c1cc2c(cc1OC)OCO2,KAFANCTXPOYXGB-UHFFFAOYSA-N
rxn:2:85929:85634,CN1CCC(c2c[nH]c(C3CCC(NCCC4SCCS4)CC3)n2)C1,SJFMBYLDPSTZJH-UHFFFAOYSA-N
rxn:2:88067:150331,COc1ccc(C(C)NCCCOC2CCCCC2)cc1-c1ccc2c(c1)OCCCO2,RNZCOXPGPFXOIJ-UHFFFAOYSA-N
rxn:2:88457:137761,C[Si]1(C)CCC(CCNC2CCc3cccc(OC4CCCCC4)c32)C1,BYYJHNMUKGNOQS-UHFFFAOYSA-N
rxn:2:88893:109890,C[Si]1(C)CCCC(NCC#Cc2ccsc2COC2CCCC2)CC1,SPDQCTHKRAPFCL-UHFFFAOYSA-N
rxn:2:91029:116764,CC1(C)CCC2CC(NCc3cccc(COC4CCCC4)c3)CCN21,CFIWOMKTTIWAQQ-UHFFFAOYSA-N
rxn:2:92039:110248,COc1ccc2c(c1)C(NCCC1CC1c1ccc3c(c1)OCCO3)CC1(CCCC1)O2,PKCARHSCVMWMNA-UHFFFAOYSA-N
rxn:2:93197:138252,CCN(C)C1CCCCCC1Nc1cc(C)n(COC2CCCC2)n1,KKIWKWOVRQFBBR-UHFFFAOYSA-N
rxn:2:94757:102181,CN1CCCC(COCCNC2CCC(C3(C4CCOCC4)COC3)CC2)C1,SHAMHCRUTAENSI-UHFFFAOYSA-N
rxn:2:97231:91384,C[Si]1(C)CCCC(CCNC2CCC(Cc3ccc4c(c3)CCCC4)CC2)CC1,SSTWJFPVQKWINW-UHFFFAOYSA-N
rxn:2:97442:139904,CCOc1ccc(C)cc1C(COC)NC1CCOCC1OCC1CCCCO1,PZHHAQYNBAQMIN-UHFFFAOYSA-N
rxn:2:98744:100355,CCCC1(CN(C)C)CCC(N[C@H](COC)C2CCC2)CC1,BAAYZXXNTMWJLG-JLAWEPINSA-N
012CC40B28BD05AF_DB93C0AC6667B67F_6038_UN,N(C1C2=C([S](CC1)(=N)=O)C=CC(=C2)F)C(=O)C3=CC4=C(C=C3)[NH]N=N4,RXAWTMZFGWFYRK-UHFFFAOYSA-N
0134092D9BAA0BCC_2331E6610D4026D7_6041_UN,C1(=CC3=C(C=C1)OC2CCON2C3=O)NC4=CN=C(C=C4)[N]5N=CC=N5,VHWHMSRXBGHADB-UHFFFAOYSA-N
0154847D56DBEA04_8915970B3FDF061B_6041_UN,C1(=CC2=C(C=C1)NC(=O)N2)NCC3=CC4=C(C=C3)OCCC4,ZGTKWEMMWXYVRU-UHFFFAOYSA-N
022451430603D8ED_1BE18F2B96AF1145_6034_UN,BrC1=CC2=C(C=C1)N=CN(C2=O)CC3(CNCCC3)C4=CC=CC=C4,IHMPZHHADXPXEM-UHFFFAOYSA-N
0316CF3CA8147ECF_12D82F0E3E9975F2_6031_DP,O(C(=O)C(=CC1=CC=C(C=C1)F)C#N)CC2CNCCNC2,HVXIBBLBUKMVPV-UHFFFAOYSA-N
035AF34FF42C313A_73FF1BEF715D6B59_6035_UN,O(C2(CC1=CC(=CC=C1)F)CCNCC2)C3=C(C=C(C=C3)[N](=O)=O)Br,WSPRJWQCFRMLRK-UHFFFAOYSA-N
037C24A6F3ACC0FC_8DE8218489C0B9E4_6034_DP,CC1=C(C3=C([N]1CCC2CCCNC2)C=CC=C3)C4=CCNCC4,KEMWIFGCDYKFJE-UHFFFAOYSA-N
03F489312C4E3BB9_C7FA51E6F256F5D7_6035_UN,O(C2C1CCOC1C23CCCC3)C4=CC5=C(C=C4)C(C(C)C5)C,FIJUKJNOQCQMCX-UHFFFAOYSA-N
0505978144B61383_2F66EA1482FDA434_6038_UN,N(CC1=NC(=CC=C1)OC2=CC=C(C=C2)F)C(=O)C34CC(C3)[S](C4)(=O)=O,IVJGZFFLDUMYAC-UHFFFAOYSA-N
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082F6EAF69A9A089_4D32ADD855460094_6028_UN,N(C1C2CCCC1COC2)[S](C4=NC3=C(C=CC=C3)[N]4CCC5=CC=CC=C5)(=O)=O,BNKNITLHWINFPK-UHFFFAOYSA-N
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rxn:2:101636:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCCC1Cc2cc(C)ccc2O1,JXNOVAGHZNYQEY-UHFFFAOYSA-N
rxn:2:101737:130830,COc1ccc2c(c1)OCCCCC2NC1c2ccccc2OCC1OCC1CCCO1,LPKAQHYSYQMSNF-UHFFFAOYSA-N
rxn:2:104274:138252,CCN(C)C1CCCCCC1NCCC1CCc2cccc(OC3CCC3)c21,UJUHLXVFIZDGSN-UHFFFAOYSA-N
rxn:2:105109:131105,Cc1cc(C)c2c(c1C)OCC2CCNC1CCN(C)C2CCCCC12,ILCCSMWRDFURGN-UHFFFAOYSA-N
rxn:2:107164:130830,COc1ccc2c(c1)OC1(CCCCC1)CC2NC1c2ccccc2OCC1OCC1CCCO1,SSPNPSFMRRHZOX-UHFFFAOYSA-N
rxn:2:109105:146194,COc1ccc2c3c(cccc13)OCC2NCC1CCC(C)CC1OCC1CCCO1,IOAFQNMHHOXUFI-UHFFFAOYSA-N
rxn:2:110333:115991,CN1C2CCC1CC1(CC(NC3CCN(S(C)(=N)=O)CC3)CCO1)C2,ARDVTAWQGMBRAT-UHFFFAOYSA-N
rxn:2:111675:123375,CC[C@H](NC1CCCCCCCCCCCC[C@@H](C)C1)c1ccc(O[Si](C)(C)C)cc1,OWDKRMPFUSQQQY-VTBJCVEASA-N
rxn:2:112844:160157,COc1cccc2c1CC(NC(CCN1CCC(C)CC1)c1ccc3c(c1)OCCO3)CO2,MVNIOXKKJWBLJI-UHFFFAOYSA-N
rxn:2:113447:160157,COc1ccc2c(c1)CC(CNC(CCN1CCC(C)CC1)c1ccc3c(c1)OCCO3)CO2,HUSOOXBPFNPFCP-UHFFFAOYSA-N
rxn:2:120674:85154,COCCc1ccc2c(c1)C(NC1CCCCC1CCc1ccc3c(c1)OCO3)CCCO2,JAKLXBHUFPWMNL-UHFFFAOYSA-N
rxn:2:122749:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCCC1CC2(COC2)C1,WURJDXSEZJVJEZ-UHFFFAOYSA-N
rxn:2:126348:130830,COc1ccc2c(c1)OC1(CCCC1)CC2NC1c2ccccc2OCC1OCC1CCCO1,AEQQFPGEZAMXFO-UHFFFAOYSA-N
rxn:2:127114:101338,COCCOc1cccc2c1CCCC2NCC1(c2ccc3c(c2)OCO3)CCOCC1,XRLXNRNBEALGGS-UHFFFAOYSA-N
rxn:2:127114:71349,COCCN1CCCC1CNCC1(c2ccc3c(c2)OCO3)CCOCC1,JUNYAKZIOOESBU-UHFFFAOYSA-N
rxn:2:130830:101737,COc1ccc2c(c1)OCCCCC2NC1c2ccccc2OCC1OCC1CCCO1,LPKAQHYSYQMSNF-UHFFFAOYSA-N
rxn:2:130830:107164,COc1ccc2c(c1)OC1(CCCCC1)CC2NC1c2ccccc2OCC1OCC1CCCO1,SSPNPSFMRRHZOX-UHFFFAOYSA-N
rxn:2:130830:126348,COc1ccc2c(c1)OC1(CCCC1)CC2NC1c2ccccc2OCC1OCC1CCCO1,AEQQFPGEZAMXFO-UHFFFAOYSA-N
rxn:2:130830:133736,COc1ccc(C)c2c1CCOCC2NC1c2ccccc2OCC1OCC1CCCO1,OEKCOTKPMOCLRV-UHFFFAOYSA-N
rxn:2:135300:71349,COCCN1CCCC1CNCCC1CC1c1ccc2c(c1)OCCCO2,RIRJBALOFGRJQK-UHFFFAOYSA-N
rxn:2:136698:160157,COc1ccc2c(c1)CCC(CNC(CCN1CCC(C)CC1)c1ccc3c(c1)OCCO3)O2,YUWJEGPWHSPMPR-UHFFFAOYSA-N
rxn:2:139433:103641,CC1CCCC(OCc2cccc(NC3CCC(CC4CCCO4)CC3)c2)C1,MFXCGFPWBWTXNM-UHFFFAOYSA-N
rxn:2:139433:124652,CC1CCCC(OCc2cccc(NC3CCOC4(CCOCC4)C3)c2)C1,ONOTZEWDDQBBCD-UHFFFAOYSA-N
rxn:2:139433:67518,CC1CCCC(OCc2cccc(NC3CCOC4(CCCCC4)C3)c2)C1,ZIXGIGHNDFHGTO-UHFFFAOYSA-N
rxn:2:139433:85879,CC1CCCC(OCc2cccc(NC3COC4(CCOCC4)C3)c2)C1,PEEGLYZBEIDDCR-UHFFFAOYSA-N
rxn:2:139725:113251,C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC(Nc4cccc(CC5CC5)c4)CC[C@]3(C)[C@H]1CC2,ASIUULOOIUQWBA-ALOHYMONSA-N
rxn:2:140723:160157,COc1ccc2c(c1)C(NC(CCN1CCC(C)CC1)c1ccc3c(c1)OCCO3)CCCO2,ZVCXEGLLYYZOPX-UHFFFAOYSA-N
rxn:2:65873:160157,COc1ccc2c(c1)OCCCC2NC(CCN1CCC(C)CC1)c1ccc2c(c1)OCCO2,POWAPCAYNHCYSI-UHFFFAOYSA-N
rxn:2:69117:128544,CN1CCCC(OCCNC2CCCC2CCc2ccc3c(c2)OCCO3)C1,VXXGDKMIPAIMER-UHFFFAOYSA-N
rxn:2:69117:69585,CN1CCCC(OCCNC2CCCC2CCc2ccc3c(c2)OCO3)C1,TVMRETGTACJGJA-UHFFFAOYSA-N
rxn:2:69117:85154,CN1CCCC(OCCNC2CCCCC2CCc2ccc3c(c2)OCO3)C1,QIGKYSJKLUBWRU-UHFFFAOYSA-N
rxn:2:71548:133317,COCC(CC1CCOCC1)NCCN1CCC1c1ccc2c(c1)OCCCO2,PKRJJVRFZLVSNN-UHFFFAOYSA-N
rxn:2:72997:106977,COCC1CC(NCCOC(C)c2cc3c(cc2C)OCCO3)CCO1,SCRICPJYPKFAPL-UHFFFAOYSA-N
rxn:2:73263:84473,COc1cc(C2CC2CCNC2CCN(CC3CCN(C)CC3)CC2C)cc2c1OCO2,NWHNMYYXWVVCHC-UHFFFAOYSA-N
rxn:2:78182:85154,COCC1CCCN1CCNC1CCCCC1CCc1ccc2c(c1)OCO2,VVSYQJFGXFDALP-UHFFFAOYSA-N
rxn:2:79585:160157,COC1COCCC1NC(CCN1CCC(C)CC1)c1ccc2c(c1)OCCO2,HJOJSKUFVBCDLG-UHFFFAOYSA-N
rxn:2:80978:69720,COc1cc(C(C)NCC2C(OC)C23CCOCC3)ccc1CN1CCOCC1,PZJLVUPSWVUGPZ-UHFFFAOYSA-N
rxn:2:84473:139586,COc1cc(C2CC2CCNC2CCN(CCC3CCCCC3)C(C)C2)cc2c1OCO2,PNUSWWMZKXPVSZ-UHFFFAOYSA-N
rxn:2:84595:131894,COc1ccc2c(c1)CCC(C)C2NCCCC1(C2CCOCC2)COC1,HJNJDMYIRZNXBG-UHFFFAOYSA-N
rxn:2:86625:100601,COC(CCNC1CCN(CCC2CCCCC2)CC1C)c1ccc2c(c1)OCCCO2,ZJGVIIMQNVCUCL-UHFFFAOYSA-N
rxn:2:86625:104810,COC(CCNC1CCN(CC2CC2)CC1C)c1ccc2c(c1)OCCCO2,IUCIRNKUAOTPLC-UHFFFAOYSA-N
rxn:2:86625:106677,COC(CCNC1CCN(CC2CCCO2)CC1)c1ccc2c(c1)OCCCO2,AMEOLZQZNQGPPT-UHFFFAOYSA-N
rxn:2:86625:110171,COC(CCNC1CCCOc2cc3c(cc21)CCCC3)c1ccc2c(c1)OCCCO2,HOSKOVRMSQUIOY-UHFFFAOYSA-N
rxn:2:86625:135742,COC(CCNCC1CCCN1C1CC1)c1ccc2c(c1)OCCCO2,ROQYCTMOCJOHTK-UHFFFAOYSA-N
rxn:2:86625:139586,COC(CCNC1CCN(CCC2CCCCC2)C(C)C1)c1ccc2c(c1)OCCCO2,JCPGTIYQMIFTHV-UHFFFAOYSA-N
rxn:2:86625:140022,COC(CCNC1CC(CN2CCOCC2)C1)c1ccc2c(c1)OCCCO2,JBDBGDLEAMGQTH-UHFFFAOYSA-N
rxn:2:86625:141537,COC(CCNC1CCC(CC2CCCCO2)CC1)c1ccc2c(c1)OCCCO2,NLBDMIPAWBBQJK-UHFFFAOYSA-N
rxn:2:86625:89946,COC(CCNC1CCN(CC2CCOCC2)CC1C)c1ccc2c(c1)OCCCO2,IMCXXKKRFPURJY-UHFFFAOYSA-N
rxn:2:86625:94627,COC(CCNCC1CCCN1C1CCCCC1)c1ccc2c(c1)OCCCO2,MUAAGKMTQXPTDO-UHFFFAOYSA-N
rxn:2:88059:169598,CCOC1CC(NC2COc3ccc(-c4ccc(OC5CCCC5)cc4)cc32)C12CCCO2,NXTCEEMAHSFVIM-UHFFFAOYSA-N
rxn:2:88104:85278,CCN1CCCCCC1CC(NCC1C(OC)C12CCCC2)c1ccco1,OOJYRONDWKPPCP-UHFFFAOYSA-N
rxn:2:91872:162898,COc1cc2c(cc1-c1ccc3c(c1)CCO3)CCC2NCCC1CCC2(CCOCC2)CO1,BAGKUDYQANDYDP-UHFFFAOYSA-N
rxn:2:93738:131894,COc1ccc2c(c1)CCC(C)C2NCC1CSCCN1CCC1COC1,LRCBMDYKRIIBQL-UHFFFAOYSA-N
rxn:2:93852:132988,Cc1ccc(C)c(C(C)(NC2CCCC(N(C)C)CC2)C2CCCCC2)c1,VRGPARGVJFICBP-UHFFFAOYSA-N
rxn:2:94913:113251,C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC(NCc4cccc(C#CC5CC5)c4)CC[C@]3(C)[C@H]1CC2,IVKZJQBQHSSOEK-PDIVBPOMSA-N
rxn:2:96609:139586,Cc1ccc(C)c(C(C)(C)NC2CCN(CCC3CCCCC3)C(C)C2)c1,AWCRYFFMIBPAQI-UHFFFAOYSA-N
rxn:2:97442:146194,COc1ccc2c3c(cccc13)OCC2NC1CCOCC1OCC1CCCCO1,WNMFUNCHBZVYDO-UHFFFAOYSA-N
002E28CF92428D78_9F94B0FB460FAFAC_6026_UN,[S](=O)(=O)(C1=C(C2=C(C=C1)C=CC=C2)Br)NC3=CC(=C(OC)C=C3)OC4CCCC4,UQERAENTUOMPAB-UHFFFAOYSA-N
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rxn:2:109531:90956,Cc1ccc(CN(C)C2CCCCC2NCC2(F)CCCC(C)C2)cc1,XXQKLYMGWODQMP-UHFFFAOYSA-N
rxn:2:112584:71677,Cc1cccc(C)c1CCC(N[C@@H]1C[C@@H]2[C@H](C1)C2(F)F)C1CCCCC1,SXKIODKRWFDFCU-GLYJAVCHSA-N
rxn:2:115103:132988,Cc1oc(CNC2CCCC(N(C)C)CC2)cc1COC1CCCC(C)C1,UIHKBZSAOSPDSO-UHFFFAOYSA-N
rxn:2:118989:77220,COc1cccc2c1CCC(CCCNC(CN1CCCCC1)c1ccc3c(c1)OCO3)C2,LGDYCUZRZNLXJE-UHFFFAOYSA-N
rxn:2:119961:73519,Cn1cccc1C(COCC1CCOC1)NCC1COC2(CC2)CO1,FGQFPMXGSIMCPQ-UHFFFAOYSA-N
rxn:2:123721:71677,Cc1cccc(C)c1CCC(N[C@H]1C[C@@H]2[C@H](C1)C2(F)F)C1CCCCC1,SXKIODKRWFDFCU-WYSIYLLMSA-N
rxn:2:124789:132559,COc1cc(CCCNC2CCN(C3CCN(C)CC3)CC2)cc2c1OCO2,UKYRLGAENDZUTO-UHFFFAOYSA-N
rxn:2:125341:104771,Cc1cccc(COC2CC(CNC3CC4CCCN4C(C)(C)C3)C2)c1,HRDUAMOVAYPHTQ-UHFFFAOYSA-N
rxn:2:130220:71630,CC1CC(NCC2CCCCC2OCC2CCCCO2)c2ccccc2O1,CXYNLJBZMLNOCP-UHFFFAOYSA-N
rxn:2:132559:142500,Cc1ccc(Cn2nc(C)c(C3CC3)c2NC2CCN(C3CCN(C)CC3)CC2)cc1,LYLWYYWWUDCMRL-UHFFFAOYSA-N
rxn:2:132910:173070,Cc1[nH]c2c(C)cccc2c1CC1CCCCC1NC1CCCC2OCC(C)C12,SIBJCHJZPHVUFT-UHFFFAOYSA-N
rxn:2:135910:132426,CC1CCCC(OCc2cccc(CNC3CCN4CCCCC4C3)c2)C1,UBBYBKFFBOTSOF-UHFFFAOYSA-N
rxn:2:135910:68409,CC1CCCC(OCc2cccc(CNC3CC[Si]4(CCCC4)CC3)c2)C1,BHLTVNPXJASZHZ-UHFFFAOYSA-N
rxn:2:135910:97249,CCC(CC1CCOCC1)NCc1cccc(COC2CCCC(C)C2)c1,POEPJXIOOXEGSK-UHFFFAOYSA-N
rxn:2:135990:112946,CCC(N[C@H]1[C@@H]2CCC(F)(F)[C@@H]21)c1ccccc1OCC1CCCCC1,MWIJVHIIASEVKF-HOQDWTEMSA-N
rxn:2:135990:71677,Cc1cccc(C)c1CCC(N[C@H]1[C@@H]2CCC(F)(F)[C@@H]21)C1CCCCC1,QQOYRBGTVWWIQK-ZFYVGVSOSA-N
rxn:2:136870:138316,Cc1ccc(N(C)C2CCC(NC[C@@H]3C[C@H]3C3CC(F)(F)C3)CC2)o1,RHGISPYTDMIYQD-IWCVFHTOSA-N
rxn:2:137630:101338,COCCOc1cccc2c1CCCC2NC(COC1CCCC1)c1ccc2c(c1)OCO2,CYNZEFHWRFXVMV-UHFFFAOYSA-N
rxn:2:137630:77928,COCOc1cc2c(cc1C(C)NC(COC1CCCC1)c1ccc3c(c1)OCO3)CCO2,NDBAPRKNIKTAFE-UHFFFAOYSA-N
rxn:2:139433:132627,CC1CCCC(OCc2cccc(NC3CCOC4(CCCCCC4)C3)c2)C1,CWINFDNGMTVRLT-UHFFFAOYSA-N
rxn:2:139878:134265,CCc1ccc(OC)c(C2(CNC(CC)C3=NCCS3)CCOCC2)c1,XWHHPOFHWPLGIA-UHFFFAOYSA-N
rxn:2:140325:66687,CC1CCc2cc3c(cc2C(NCc2ccc(COC4CCOCC4)cc2)C1)OCCCO3,DQWAZPNQKDMTNW-UHFFFAOYSA-N
rxn:2:140719:173070,Cc1[nH]c2c(C)cccc2c1CC1CCCCC1NCC1CCN(C)C2CCC12,MDJVBHRAKQUJNG-UHFFFAOYSA-N
rxn:2:142248:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NC1CCCCC1c1ccc2c(c1)OCO2,VXUWAPLBJQAJOQ-UHFFFAOYSA-N
rxn:2:145060:140749,Cc1cc(C(C)NCCC2CCCN(C)C3CCCCC23)c2nc(C)cc(C)c2c1,KTUSZQRUZXIUPV-UHFFFAOYSA-N
rxn:2:65873:78879,COc1ccc2c(c1)OCCCC2NC(CCN1CCCC1)c1ccc2c(c1)OCCO2,DXIBCJOTXUZSQC-UHFFFAOYSA-N
rxn:2:66101:69585,CN1CCC(OCCNC2CCCC2CCc2ccc3c(c2)OCO3)C1,NEJRIYKNXZEYDW-UHFFFAOYSA-N
rxn:2:67074:116573,Cc1cccc(N(C)CC2CCCCCC2NCCN2C[C@H](F)[C@@H](F)C2)c1,UKDPVWAWIQBCTO-IITXJAJYSA-N
rxn:2:69117:75485,CN1CCCC(OCCNC2CCCC2Cc2ccc3c(c2)OCO3)C1,MBDHHJZRORTOOU-UHFFFAOYSA-N
rxn:2:69718:128931,CN1CCCC1C1CCCCC1NCc1ccc(COC2CCOCC2)o1,FSPXRGRGJRVKKI-UHFFFAOYSA-N
rxn:2:69860:128918,COCCC(NC(c1ccc2c(c1)CCCO2)C1COCCO1)c1ccc2c(c1)OCCO2,ARKMXDRIDWBZCN-UHFFFAOYSA-N
rxn:2:70723:136297,CCC1CCCCN1CC(NC[C@@H]1CCCC[C@@H]1F)c1ccn(C)c1,HTYDAGIEIAZHMM-AFVILVPDSA-N
rxn:2:70723:90924,CCC1CCN(CC(NC[C@@H]2CCCC[C@@H]2F)c2ccn(C)c2)CC1,FBBWZPFANNGVLH-WZENJKSDSA-N
rxn:2:74728:90884,Cc1cccc(CN2CCCC(CCC(C)N[C@H]3CCCC[C@@H](F)C3)C2)c1,JYKATPSEHPEALS-CGSZWWBZSA-N
rxn:2:74728:92067,Cc1cccc(CN2CCCC(CCC(C)N[C@H]3CCC[C@@H](F)C3)C2)c1,OBADIHMSDGOSGO-PHFCHIBXSA-N
rxn:2:74753:68597,COC1CCC2(CC1)CC(NCC#Cc1ccccc1C(C)C)CCO2,LMQIBUGQUHZVCM-UHFFFAOYSA-N
rxn:2:74804:104496,Cc1ccc(OC2CCCCC2N(C)C)c(NC2CCC3(CC2)CC3)c1,IQTFPFIAVGYIBG-UHFFFAOYSA-N
rxn:2:75272:115706,CN1CCC(NCc2cc(COC3CCCCCC3)on2)C1Cc1cccc2c1OCO2,UGJPRVLLXAPBLZ-UHFFFAOYSA-N
rxn:2:76686:116440,CCc1ccc(CC)c(CNC2CCCC(N3CCC(CN(C)C)CC3)C2)c1,DVCDPQQSZHGGPL-UHFFFAOYSA-N
rxn:2:76903:106461,CCO[C@H]1CC(NCc2ccc(C(F)(F)C3CCCN3C)cc2)[C@@]12CCCO2,GVQXSPQFAXCZFD-JSRAGOMMSA-N
rxn:2:77220:120674,COCCc1ccc2c(c1)C(NC(CN1CCCCC1)c1ccc3c(c1)OCO3)CCCO2,FAXAFHNEDYSTDU-UHFFFAOYSA-N
rxn:2:77220:132088,CN1CCC(COCCNC(CN2CCCCC2)c2ccc3c(c2)OCO3)C1,BFYHYHJUFNRZRK-UHFFFAOYSA-N
rxn:2:77220:141763,CN1CCCCC1COCCNC(CN1CCCCC1)c1ccc2c(c1)OCO2,PFIATCNARKIWKE-UHFFFAOYSA-N
rxn:2:77785:117113,Cc1ccc(CNC2CCCCC2CN(C)C)c(OC2CCCCC2)c1,HBGKTQGVZBRELN-UHFFFAOYSA-N
rxn:2:78187:107189,Cc1cccc(C)c1CCC(N[C@H]1CC[C@@H]2[C@H](C1)C2(F)F)C1CCCC1,FJDNTZOGAXEOEF-LULQAZMYSA-N
rxn:2:78187:138526,Cc1ccc(CCC(N[C@H]2CC[C@@H]3[C@H](C2)C3(F)F)C2CCCCC2)cc1C,IHRVTIFBKUSGFO-SMAIGVGUSA-N
rxn:2:78187:71677,Cc1cccc(C)c1CCC(N[C@H]1CC[C@@H]2[C@H](C1)C2(F)F)C1CCCCC1,PXJCJTURQCSSDF-DUHTYEJESA-N
rxn:2:78187:85892,Cc1ccc(CCC(N[C@H]2CC[C@@H]3[C@H](C2)C3(F)F)C2CCCC2)cc1C,XBWZTDLPDBDWSS-FFSRPXEDSA-N
rxn:2:78187:91223,Cc1cccc(CCC(N[C@H]2CC[C@@H]3[C@H](C2)C3(F)F)C2CCCCC2)c1C,VTDUXNGDERGZRW-SMAIGVGUSA-N
rxn:2:78187:92942,Cc1cccc(CCC(N[C@H]2CC[C@@H]3[C@H](C2)C3(F)F)C2CCCC2)c1C,BQZAHBBSXNSQAC-FFSRPXEDSA-N
rxn:2:79333:120956,c1ccc([Se]C2CCCCCC2NC2CCOCC2OCC2CC2)cc1,GXEHLIXPJKBYCJ-UHFFFAOYSA-N
rxn:2:79782:120670,CC1CCCC(NOCC2CCN(CC3CCCO3)CC2)c2ccccc21,YKQITCXSTFJQSN-UHFFFAOYSA-N
rxn:2:80343:107189,Cc1cccc(C)c1CCC(N[C@@H]1CC[C@@H]2[C@H](C1)C2(F)F)C1CCCC1,FJDNTZOGAXEOEF-VMSMKEMKSA-N
rxn:2:80343:91223,Cc1cccc(CCC(N[C@@H]2CC[C@@H]3[C@H](C2)C3(F)F)C2CCCCC2)c1C,VTDUXNGDERGZRW-SSWODZADSA-N
rxn:2:80343:92942,Cc1cccc(CCC(N[C@@H]2CC[C@@H]3[C@H](C2)C3(F)F)C2CCCC2)c1C,BQZAHBBSXNSQAC-IZCSPVGOSA-N
rxn:2:80470:123378,Cc1cccc(N(C)CC2CCCCC2NC[C@]23COC[C@H]2C3(F)F)c1,UKRFMNZUGDVEHA-HFPIOELMSA-N
rxn:2:81781:91223,Cc1cccc(CCC(N[C@H]2[C@H]3CCC(F)(F)[C@H]32)C2CCCCC2)c1C,JJWGNPJMOYPVPZ-MNZIFLOXSA-N
rxn:2:83083:90884,Cc1cccc(CN2CCC(CCC(C)N[C@H]3CCCC[C@@H](F)C3)C2)c1,MTYAKCAGNPJKPC-PHFCHIBXSA-N
rxn:2:84288:114606,Cc1ccc(C)c(C(C)(C)CCCNC2CCCC3(CCC[C@H](F)C3)C2)c1,DTRSJMKHHDPZGB-LBXYRFPKSA-N
rxn:2:84473:140988,COc1cc(C2CC2CCNC2CCN(Cc3ccc4c(c3)OCO4)C2)cc2c1OCO2,AANMKPZMMHJGBU-UHFFFAOYSA-N
rxn:2:84562:103675,Cc1cc(C)c2c(CCNC3CCC(CC4CCCN(C)C4)CC3)c(C)[nH]c2c1,HHRQRFFFGCUCOB-UHFFFAOYSA-N
rxn:2:85154:132088,CN1CCC(COCCNC2CCCCC2CCc2ccc3c(c2)OCO3)C1,HULYYLVVBIFEJV-UHFFFAOYSA-N
rxn:2:85613:127670,CN(CCc1cc[nH]c1)CC1CCC(NC2(C34CC(F)(C3)C4)CC2)CC1,KZBGXJXUWVCXSF-UHFFFAOYSA-N
rxn:2:85746:112596,COc1cc2c(c3c1C(NCC1(c4ccc5c(c4)OCCO5)CCC1)CC(C)O3)CCO2,JRPBUNBXIPNYKA-UHFFFAOYSA-N
rxn:2:87998:104771,CN(C)C1(CCNC2CC3CCCN3C(C)(C)C2)CCC1,ARBSCNNAJYXQPP-UHFFFAOYSA-N
rxn:2:89631:94656,CC1CCCC(SCc2ccccc2CNC2CCC(F)(C(C)C)CC2)C1,UXRGWSIEFVDGJF-UHFFFAOYSA-N
rxn:2:89936:149145,COc1ccc(C(CCN2CCCCC2)NCCOC2CCOCC2)c2ccccc12,PELBNBHWLHQOME-UHFFFAOYSA-N
rxn:2:90416:112409,Cc1cc(C)cc(N(C)C2CCC(NC[C@@H]3[C@H]4CC(F)(F)C[C@@H]34)CC2)c1,NQFWSEGHIJDQRF-XLBDCTMESA-N
rxn:2:91223:135990,Cc1cccc(CCC(N[C@H]2[C@@H]3CCC(F)(F)[C@@H]32)C2CCCCC2)c1C,JJWGNPJMOYPVPZ-ZFYVGVSOSA-N
rxn:2:91392:79577,Cc1cccc(C(CCN2CCCC(C)C2)NC[C@@H]2CCCC[C@H]2F)c1,RZUCJNBSCLVJJL-XOUFRROXSA-N
rxn:2:91442:138880,Cc1ccc(-c2nc(NC3CCC4(CC3)C(C3CCOCC3)C4(F)F)n(C)c2C)cc1,DLYKINBTRLEQDK-UHFFFAOYSA-N
rxn:2:92192:105898,CC1CCCCC1OCc1cccc(CNC2CC(C3CCOCC3)C2)c1,SPWZXFXTPZKXKJ-UHFFFAOYSA-N
rxn:2:92477:103881,Cc1nn(C)c2cc(CNC3CCC(C4CCC(CC(C)C)CC4)CC3)ccc12,FNRCVSPACIXHJG-UHFFFAOYSA-N
rxn:2:92790:149145,COc1ccc(C(CCN2CCCCC2)NCCOC2CCOC2)c2ccccc12,MXRQNSXVOHBCIX-UHFFFAOYSA-N
rxn:2:93066:132988,CN(C)C1CCCC(NCCC#CCN2CCC2)CC1,RFGABUMSPUBTKX-UHFFFAOYSA-N
rxn:2:94038:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCC1OCCc2ccsc21,FYYAISKBVCAIEB-UHFFFAOYSA-N
rxn:2:94866:91223,Cc1cccc(CCC(N[C@@H]2CC[C@H]3[C@@H]2C3(F)F)C2CCCCC2)c1C,QEIQNPMVARVAHF-MNZIFLOXSA-N
rxn:2:96733:74728,Cc1cccc(CN2CCCC(CCC(C)N[C@@H]3CCC[C@@H](F)C3)C2)c1,OBADIHMSDGOSGO-JQRIJJRESA-N
rxn:2:97194:138170,CC1CC(NC2CCC(OCC3CCOCC3)CC2)c2ccccc2S1,UTEJLGZADHLTDY-UHFFFAOYSA-N
rxn:2:97194:71630,CC1CC(NC2CCC(OCC3CCOCC3)CC2)c2ccccc2O1,WTZIGSOJEAFSAX-UHFFFAOYSA-N
rxn:2:98870:171622,CCN1CC[C@H](NC2CCCc3c2n(C)c2ccc(C4CCCCC4)cc32)[C@H](F)C1,VROLSFNQFGNAEF-NHIDMIJISA-N
rxn:2:99169:76539,CC(CCCN(C)C1CCCC1)N[C@H]1CCC(C)(C)C1,WKBOBANMPLOVPG-LYKKTTPLSA-N
rxn:2:99530:115778,CCC(NCC(c1ccc2c(c1)OCCCO2)C1COC1)c1cc(OC)c2c(c1)OCO2,UYOYIUGQTULPDU-UHFFFAOYSA-N
rxn:2:99552:108931,Cc1ccccc1N(C)C1CCC(N[C@@H]2C[C@H]3CC(F)(F)[C@H](F)[C@H]3C2)CC1,CHYWLARUXJFAHI-UKIYDQROSA-N
036AF70C745A7AC6_B825FD72DBDC9724_6035_DP,N3CC(OC2=C1C=CC=CC1=C(N)C=C2Cl)(C3)C4=CC=CC=C4,KJEXGGRYQAJMTC-UHFFFAOYSA-N
03B2A17FFA8B11EA_24E24426E22B86AD_6026_UN,C[N]2C1=C(C=CC=C1)C3=C2C=CC(=C3)[S](=O)(=O)NCC4=CC=C(C=C4)OC5=CC=C(C=C5)[N](=O)=O,CCQAKSAUYFITAY-UHFFFAOYSA-N
053B5569D0EAA6B4_CBE8A9FCE8D4D95D_6041_UN,FC2=C(C=C1OC=CC1=C2)NC3CN(C)C4(C3)CCCC4,CMQUHCLNEFHMGC-UHFFFAOYSA-N
071C1B968033FB48_68A4542A07D6DE77_7015_UN,N(C1=NC=CC(=C1)OC2CC2)[S](=O)(=O)C3=C4C(=CC=C3)C(=CC=C4)N=[N]#N,LLIFHSCEKDNSBE-UHFFFAOYSA-N
08E3AF752A8076B9_7B267121663DD891_6026_UN,ClC1=CC2=C(C=C1)SC=C2[S](=O)(=O)N4CC=C(C3=CC=CC(=C3)OC)CC4,HYILZVCJTTZXND-UHFFFAOYSA-N
0A407C0E6CBAE4B2_AF5545AB9563C448_6026_UN,[S](=O)(=O)(C1=CC2=C(C=C1)C=C(N=[N]#N)C=C2)NC4(C3=CC=C(OCC)C=C3)CC4,NMLUEUWUGGMMMS-UHFFFAOYSA-N
0A80F0EC62706014_F8D03EEED1F03751_6026_UN,[S](=O)(=O)(C1=CC=C(O1)C2CC2)N(C)CC3=C4C(=CC=C3)C=CC=C4,OLUCGDXPQPDJTH-UHFFFAOYSA-N
0BC046A4179FECB6_B0E367FC41EECBAF_6035_UN,O(C1(CNC1)C2=C3C(=CC=C2)C=CC=C3)C5=C4C(OCC4=C(C=C5)Cl)=O,BOSLGWHXMNEBGI-UHFFFAOYSA-N
0D7FB05AC3410C20_7D1973044DC7EA57_6031_DP,O(C(=O)C1=CC2=C(C=C1)C=CC=C2Br)CC4=CC3CCC(N3)C4,IEYDHRHQCKQVOX-UHFFFAOYSA-N
0DC2048D478C35E0_A1BF68039035E5E2_6041_UN,C1(=CC2=C(C=C1)C=CC=C2C#N)NC3=CC4=C(C=C3)[S](CCC4)(=O)=O,WCZACVNQSORPRA-UHFFFAOYSA-N
0F632C2FA86510BE_AC1A04C2DE3D96B1_7015_UN,CN(C)CC1=C(C=CC(=C1)CN[S](=O)(=O)C2=C3C(=CC=C2)C(=CC=C3)N=[N]#N)F,NIJXSVWIPAQHSS-UHFFFAOYSA-N
0F70018792C7C560_CE1CA8446DAFD5B4_6041_UN,CC1=CC2=C(C=C1)C(=CC=C2)NC3=C(OC)C=CC=C3[N](=O)=O,AGKLZDMLDPZLOB-UHFFFAOYSA-N
0FDCC7BB0260E4BE_CA45C20656B40858_6029_UN,N(CC1=CC=C(C=C1)C2=CC3=C(C=C2)C=CC=C3)[S](C4=C(OC)C=CC(=N4)C#N)(=O)=O,GIUACCYOOWUXBU-UHFFFAOYSA-N
100C9A865E61B558_6FFA23AF0FABE25B_6026_UN,ClC1=CC=C(C=C1)OC2=CC=C(C=C2)[S](=O)(=O)NC4=CC3=C(N=C(N(C)C)C=C3)C=C4,PVCFHDGZZLVMEP-UHFFFAOYSA-N
116BE8BD76D35261_3CA93A62E5AA19B4_6038_UN,S(C1=CC2=C(C=C1)C=CC=C2)C(=O)C3(CC=CC3)C#N,BYPQCEPAEMJCCS-UHFFFAOYSA-N
12ECEEE711754F2B_656D1ACA1C895CB8_6041_UN,FC2=CC(=C1CCCC1=C2)NC[C@@H]3OCCN(C)[C@H]3C4=CC=CC=C4,MTIQXFPDEKITIT-SFTDATJTSA-N
134693187B25F1AE_46C239D9A8170755_7022_UN,C1(=CC2=C(C=C1)CC3=C2C=CC=C3)N(OC)C(=O)C4CC4,MFFRSURYJLDPPP-UHFFFAOYSA-N
1357C4DB10F5F6B4_E5CDE8366046C50B_6031_UN,O(C(=O)C3=CC2=C1C=CC=CC1=CC=C2OC3)CC4CN(C)C4,AJWLWWYMZXXVEJ-UHFFFAOYSA-N
17E833D88D9E8D14_872463B058B380FF_6041_UN,COC1=C(C=C(C=C1)NC2=CC=[N](C=C2)=O)C3(CC3)C#N,CJFRGJLTWHVSPG-UHFFFAOYSA-N
1BB4445A5E65F466_C9440FD63F2CAE55_7017_UN,NC1=CC2=C(C=C1)C(=CC=C2)[S](=O)(=O)N4C(C3=CC=CC(=C3)C#N)C4,SAYLKQSALSIMNP-UHFFFAOYSA-N
1F67AB4A508B72C8_1FA0D1521641A6A7_6041_UN,NOCC1=CC=C(C=C1)NC2=C(C=CC(=C2)OC)OC,CAQVWDPLYMDSCD-UHFFFAOYSA-N
211174CF93248851_9949A2872779E545_6038_UN,N(C1=CC3=C(C=C1)OC2(CCC2)C=C3)C(=O)C4COC5=C4C=C(C=C5)F,DIBZVHUEWIYJJE-UHFFFAOYSA-N
21529645277C025D_04B378D68A249AD6_6026_UN,[S](=O)(=O)(C2=C1C=CC=C(C1=CC=C2)N=[N]#N)NC4=CC3=C(C=C(N(C)C)C=C3)C=C4,YNHXWXCNQYHYDW-UHFFFAOYSA-N
23AE8A36027FEBDA_EF6432D3BB09185F_6041_UN,C1(=NC2=C(C=C1)C=CC=C2)NCC3(N(C)C)CCOCC3,NVUURINYVKNQGM-UHFFFAOYSA-N
24896C1B50C736B0_129131657455E076_2238_UN,N3C1CC2=C(OC1)C=CC(=C2C35CCN(CC4=CC=CC=C4)C5=O)F,SBMKBWYDWLHKDR-UHFFFAOYSA-N
27033C22F5443BB7_72428EF4E7A6C7E6_6029_UN,N(C1=CC2=C(C=C1)SC=C2)[S](C3=CC=CC(=C3)N(C)C)(=O)=O,WGGDYLJTGIBDOX-UHFFFAOYSA-N
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DCA6E233285DF42C_7205F9D610BDA0E9_6029_UN,N(CC1=CC2=C(C=C1)CCCC2)[S](C4=CC=C3C=CC=CC3=C4N(C)C)(=O)=O,KQEHGEMQZIFECZ-UHFFFAOYSA-N
DCEDAFF680C312C2_501C2BB3FC8F9AE9_6038_DP,N1C4CCC1C=C(COC(=O)C3=C2C=CC=CC2=CC=C3)C4,CVOIRZCCOLQRRS-UHFFFAOYSA-N
DEC6A3EC8B03353B_072DECE8088911B1_6038_UN,N(C1=C2C(=CC=C1)COCC2)C(=O)C3=CC=CN4C3=NCC4,GVOKMFXDAUOPBG-UHFFFAOYSA-N
E24887658FB44B67_9E852841B3E6E350_6026_UN,CCCC1=CC=C(S1)[S](=O)(=O)NC2=C(C3=C(C=C2)C=C(Br)C=C3)[N](=O)=O,CMNLJDUIYIETSQ-UHFFFAOYSA-N
E6266C54964F2380_74385602D57E5527_6004_UN,C1(=CC2=C(C=C1)CCC[S]2(=O)=O)C3=CC=CC4=C(N(C)C)C=CC=C34,JMXVGRQLTDDADJ-UHFFFAOYSA-N
E68F1C7E828B86AE_78801291F3A7FC10_6041_UN,C2(=C1C=CC=CC1=CC=C2C#N)NC3=CC4=C(C=C3)[S](CC4)(=O)=O,BCRSWPRHKNFGIP-UHFFFAOYSA-N
E6C0A586079313B9_80CF02CA87DF8292_6041_UN,FC1=CC4=C(C(=C1)NC2CN(C)C3(C2)CCC3)C=CO4,LCDXTOOXOLWOHB-UHFFFAOYSA-N
E7AA575C4C10A679_F4821355872A516B_6038_UN,N(C1CC2(SCC1)CCC2)C(=O)C4=C3C=CC(=CC3=CC=C4)F,AUGNGHJYTAKCLH-UHFFFAOYSA-N
E850756F64B7219C_EB15FEC30BE90AE7_6034_DP,BrC2=C[N]1C=CN(C(C1=C2)=O)CC45OC3(CCNCC3)C(C4)(N)C5,RMFLKHYBOUBUKF-UHFFFAOYSA-N
E8DFF79D69C2B235_18396A2B573FA833_6038_DP,N1CC3CC1CC(CNC(=O)C2=CC(=C(C=C2)Br)F)C3,QRMDUYIBMQFCOL-UHFFFAOYSA-N
EA1E934C8C688FB4_DD9FEA8D3B6BB0DF_7022_UN,COC1=CC2=C(C=C1)C=C(C=C2)NC3=C(C=C(CN(C)C)C=C3)[N](=O)=O,POJFLRUVPIFNAF-UHFFFAOYSA-N
EB7A8DAE4B31FD30_6329AD38F23CB059_6026_UN,[S](=O)(=O)(C2=C1C=CC=CC1=CC=C2)NCC4=CC=C(OC3CCN(C)CC3)C=C4,GLTIDEBYKCASDU-UHFFFAOYSA-N
EB92784098DAA61F_9ED04F53BA690D89_6034_UN,ClC1=CC=C(C=C1)N2C=CN(C2=O)C[C@H]4[C@H]3CNC[C@H]3C4,PIOOCRAMQPTYBY-XUJVJEKNSA-N
ED481B58B9703E12_A90A7BB88465BF42_6038_UN,O(C1=C(C2=C(C=C1)C=CC=C2)CN3CCOCC3)C(=O)C5=C4C=CC=CC4=CC(=C5)[S](=O)(=O)Cl,GPXOZMWCPAKVIX-UHFFFAOYSA-N
ED6D9A69CC3BB7B5_9907C93B051AF669_6038_DP,N1CC3CC1CC(CNC(=O)C2=CC(=C(C=C2)I)I)C3,XYYIDVYSKBDQOL-UHFFFAOYSA-N
ED9115302F0B2D53_7D3C7550F362F8DD_6041_DP,N2C[C@H]1CN(C[C@H]1C2)C3=NC=C(N=C3)NC4CC5CCC4N(C)C5,PSWQJXNKTOVBRD-KDJGIRDZSA-N
EE50B466C57F2036_CF334A3FE1A49742_6041_UN,C1(=CC2=C(C=C1)C=CC2)NC3=C(OC)C=C(C=C3)[N](=O)=O,YCJLEMFESPMLJR-UHFFFAOYSA-N
EF51638539ABE9B1_1BF607B76DAE2C60_6041_DP,N4CC1=C(C=C(C=C1)NC2=CC=C(C=C2)F)C3(CC3)C4,ANQISRGPWVBBEL-UHFFFAOYSA-N
F04BDEA9406DCFB8_CB10194EC867ACEE_6041_UN,C1(=CC2=C(C=C1)CC3=C2C=CC=C3)NCC[S](N(C)C)(=O)=O,IVRJJWDOPXKYGB-UHFFFAOYSA-N
F129F9DF134E04E2_679253FEF1E10AF1_6026_UN,[S](=O)(=O)(C2=C1C=CC=C(C1=CC=C2)N=[N]#N)NC4=C3CCN(C(COC)=O)C3=CC=C4,BKNPFFTYYGQNDI-UHFFFAOYSA-N
F14958CD75260D16_429F6126F35E23EE_6038_UN,FC1=C(C=CC=C1)CSC(=O)C23CCC(C2)C4=C3C=CC=C4,PJGTTXLVVCOHLR-UHFFFAOYSA-N
F2B58B4BCC6223D7_EB2DEBBF1073F122_7022_UN,COC1=CC2=C(C=C1)C=C(C=C2)NCC3=CC=C([S](N(C)C)(=O)=O)C=C3,RSHJPPUDRXFNED-UHFFFAOYSA-N
F3332B1CF5925059_E4E3040AF5A91204_6026_UN,[S](=O)(=O)(C1=CC2=C(C=C1)C=C(N=[N]#N)C=C2)NCC3=CC=C(COC)C=C3,DNKIVAXCLSDREO-UHFFFAOYSA-N
F4F9B5258688B16B_A3B01245243B222B_6041_DP,OC(=O)C1=C(C2=C([NH]1)C=CC(=C2)NC35CC(OC34CNC4)(C)C5)F,VIRXIBHKVWRTNU-UHFFFAOYSA-N
F5C49558163CD5AC_98B5B563E062B4FB_6026_UN,[S](=O)(=O)(C2=C1C=CC=C(C1=CC=C2)N=[N]#N)NCC4=CC=C(CN3CCN(C)C3=O)C=C4,WMNFPKWJXVYRRE-UHFFFAOYSA-N
F5DDEBC5EB3F55BE_9FAE8EA88B1AEF1A_6031_UN,O(C(=O)C1(CC1)C2=CC=C(C=C2)I)CC3NC4CC3C=C4,VPFWRNWXOAQHMQ-UHFFFAOYSA-N
F6CF6C2229175943_4E5AB753409B0AD5_6026_UN,CC1=C(C=CC(=C1)[S](=O)(=O)NCC3=C(C2=CC=C(CN(C)C)C=C2)C=CC=C3)[N](=O)=O,CFRHIEOPQBGQCL-UHFFFAOYSA-N
F765FB23A0E50EEB_0619F163FBB0734F_6041_UN,FC2=C(C=C1C=CC=CC1=N2)NC3CN(C)C4(C3)CCOCC4,RLHSGCCYWCURJF-UHFFFAOYSA-N
F865A40995A10A02_7592B4FFA7432FA5_7022_UN,C1(=CC=C(O1)C2CC2)NC[C@@H]3CCCN(C)[C@H]3C4=C[N](N=C4)C,YSRZAZLRCZBJCK-KBXCAEBGSA-N
F8FD8C28C06B0A5F_0E49E026C68F038F_6026_UN,CC1=CC(=C(C=C1)[S](=O)(=O)NCC3=C(C2=CC=C(CN(C)C)C=C2)C=CC=C3)[N](=O)=O,VSOBEFWWHMZHKT-UHFFFAOYSA-N
F9D48B4B89464C85_1744BB303919900B_6038_UN,N(CC1=C2C(=CC=C1)C=C[NH]2)C(=O)C3COC4=C3C=C(C=C4)[N](=O)=O,CRVRBVOVGOATSQ-UHFFFAOYSA-N
FABC7BBC31846737_45A0D8996374B667_7022_UN,C1(=CC2=C(C=C1)CC3=C2C=CC=C3)NC4=CC=C([S](N(OC)C)(=O)=O)C=C4,MKHYXPMOLRVGNO-UHFFFAOYSA-N
FABC7BBC31846737_8D60A60FCC5409AF_6041_UN,C1(=CC2=C(C=C1)CC3=C2C=CC=C3)NC4=CC=C([S](N(OC)C)(=O)=O)C=C4,MKHYXPMOLRVGNO-UHFFFAOYSA-N
FB04AD18048558AB_4630870F54B191B2_7015_UN,N(CC1=CC2=C(C=C1)CCC2)[S](=O)(=O)C3=C4C(=CC=C3)C(=CC=C4)N=[N]#N,QOVXYHQMXNWMAM-UHFFFAOYSA-N
FBED8B3107FB902F_FD8B77F79C3D835E_6041_UN,C1(=CC2=C(C=C1)C(=O)OCC2)NC4=CC3=C(C=C(N(C)C)C=C3)C=C4,LWHKNKIHZLGEOV-UHFFFAOYSA-N
FC325FF2576DA180_C2CBF55F4C2B8D21_7022_DP,C2(=C1C=CC=CC1=CC=C2Cl)NC3CCCC34CCNC4,ILCYRZSFQBRLNB-UHFFFAOYSA-N
FC375BA330AB6DD7_43AD983874BE0B47_6026_UN,[S](=O)(=O)(C1=CC2=C(C=C1)C=C(N=[N]#N)C=C2)NCC3=CC4=C(C=C3)C(=O)CC4,SGLVUTLCVZATTR-UHFFFAOYSA-N
FE0BDE132753156C_796B2E929E4111CA_6026_UN,[S](=O)(=O)(C1=CC2=C(C=C1)C=C(N=[N]#N)C=C2)NC4=CC3=C(CN(C)C3=O)C=C4,BCHAIPSHDQPWOZ-UHFFFAOYSA-N
rxn:2:101245:68597,COC1CCC2(CC1)CC(NCCc1ccc(C3CC3C)o1)CCO2,PIUIIJDOINGEQO-UHFFFAOYSA-N
rxn:2:103855:116244,Cc1nc(NC2CC3CC(C3(C)C)C23CC3)c(N(C)C2CCCCCC2)[nH]1,SZIUNHNUCQJSJV-UHFFFAOYSA-N
rxn:2:104274:106977,COCC1CC(NCCC2CCc3cccc(OC4CCC4)c32)CCO1,YSVRRTGDNLNFLM-UHFFFAOYSA-N
rxn:2:104908:85154,COC12COCC(NC3CCCCC3CCc3ccc4c(c3)OCO4)(C1)C2,YAUKNEVSWDEZHQ-UHFFFAOYSA-N
rxn:2:106156:149145,COc1ccc(C(CCN2CCCCC2)NCC(OC)C2CCCOC2)c2ccccc12,KQYVBLJXFVFNRZ-UHFFFAOYSA-N
rxn:2:106156:169651,COc1cc2c(cc1-c1cccc(OC3CC3)c1)CCC2NCC(OC)C1CCCOC1,AGSSYMTWRCEDQB-UHFFFAOYSA-N
rxn:2:106156:170418,COc1cc2c(cc1-c1ccc(OC3CC3)cc1)CCC2NCC(OC)C1CCCOC1,KFFLFEMTVOSCCV-UHFFFAOYSA-N
rxn:2:108894:128544,COC12CC(CNC3CCCC3CCc3ccc4c(c3)OCCO4)(C1)C2,ISCNMPGLROGEGR-UHFFFAOYSA-N
rxn:2:109967:78879,COC1COCC1NC(CCN1CCCC1)c1ccc2c(c1)OCCO2,JVAJVBHKYOJXTG-UHFFFAOYSA-N
rxn:2:110748:92796,COC1CC2(CC(NCCC3CC3c3ccc4c(c3)OCO4)CCO2)C1,QIUVKMHHCUHWPM-UHFFFAOYSA-N
rxn:2:113464:129758,CN1C2CCC1CC(CNC1C[C@@H]3CCCC[C@H]13)(N(C)C1CC1)C2,KQHKIXJCWCKXSL-AWJMTNHOSA-N
rxn:2:115103:91227,Cc1oc(CNC2CCCC([Si](C)(C)C)C2)cc1COC1CCCC(C)C1,KOGFAUAAVJAZNL-UHFFFAOYSA-N
rxn:2:116020:75485,COCC(CC1CCOCC1)NC1CCCC1Cc1ccc2c(c1)OCO2,OAJUQNTYYNYGKA-UHFFFAOYSA-N
rxn:2:117511:71210,COC(CNC(C)c1ccccc1OC1CCC(C)CC1)CC1CCCO1,BOHGHPUXTABHNH-UHFFFAOYSA-N
rxn:2:117511:83700,COC(CNC1CCCC1c1ccc(OC(C)C)cc1)CC1CCCO1,XAYWQFLFKBDSOX-UHFFFAOYSA-N
rxn:2:117511:89954,COC(CNC(C)c1ccc(OC2CCOCC2)cc1)CC1CCCO1,LLDVYAMHBDCZQT-UHFFFAOYSA-N
rxn:2:119269:137422,COc1ccc2c(c1)C(NCCC(c1ccc3c(c1)OCO3)C1CCCC1)C(OC)CO2,MSISRNPLMZJUGY-UHFFFAOYSA-N
rxn:2:120375:78092,COc1ccc2c(c1)OCC(OC)C2NCC1(c2ccc3c(c2)OCO3)CCCCCC1,XDZPPQYWHOBHNC-UHFFFAOYSA-N
rxn:2:123333:115706,COC(CNC1CCN(C)C1Cc1cccc2c1OCO2)(C1CC1)C1CC1,HXLJLQIQFVUMQR-UHFFFAOYSA-N
rxn:2:123333:75485,COC(CNC1CCCC1Cc1ccc2c(c1)OCO2)(C1CC1)C1CC1,CMAOYLISAQMBFE-UHFFFAOYSA-N
rxn:2:127077:108415,COCC12COC(CNC(c3ccc4c(c3)OCCO4)C3CCCOC3)(C1)C2,WYZFCZHNCIDHSI-UHFFFAOYSA-N
rxn:2:127077:69833,COCC12COC(CNC3CCOC(c4ccc5c(c4)OCO5)C3)(C1)C2,WFJDRFARDBRTCC-UHFFFAOYSA-N
rxn:2:128421:132036,COC1CCCC1NC(CCN1CCOCC1)c1ccc2c(c1)OCCO2,JCNQAOOQPJJGFI-UHFFFAOYSA-N
rxn:2:134096:155490,COc1ccc2ccccc2c1C(CN1CCCCC1)NCC1COC2(CCC2)CO1,OLDKALGLBDCZBT-UHFFFAOYSA-N
rxn:2:134380:93251,CC1CC2CC(NN=c3cc[nH]n3C)C3CCCN4CCCC2C34C1,KVWKRABDGOXZNK-UHFFFAOYSA-N
rxn:2:135135:91160,CN(C)CCN(C)C1CCC(NCCC2(F)CCC2)CC1,DPPXMABHEZGDTL-UHFFFAOYSA-N
rxn:2:137630:133317,COCC(CC1CCOCC1)NC(COC1CCCC1)c1ccc2c(c1)OCO2,SFHMTVFHNIKMSJ-UHFFFAOYSA-N
rxn:2:138199:160157,COC1CCC1CNC(CCN1CCC(C)CC1)c1ccc2c(c1)OCCO2,SFNHHXSMMWUGKB-UHFFFAOYSA-N
rxn:2:139785:151726,COc1c2c(cc3c1C(CC(C)NOC1CCCC4CCC41)N(C)CC3)OCO2,BWIUKXIIJYKHPK-UHFFFAOYSA-N
rxn:2:66129:86625,COC(CCNC(c1ccc2c(c1)COC2)C1CCCC1)c1ccc2c(c1)OCCCO2,DCANPXFKPXZECU-UHFFFAOYSA-N
rxn:2:66864:93251,CC1CC2CC(N/N=c3/cc[nH]n3C)C3CCCN4CCCC2C34C1,KVWKRABDGOXZNK-NMWGTECJSA-N
rxn:2:67969:82872,COC(CNC1CCC(OCC2CC2)CC1)c1ccc2c(c1)OCCO2,RCNIYADASGNZLK-UHFFFAOYSA-N
rxn:2:67969:95529,COC(CNC1CCOCC1CN1CCCCC1)c1ccc2c(c1)OCCO2,VXCOHQNIDDCPPM-UHFFFAOYSA-N
rxn:2:68333:83848,CN1CCC(Nc2nc(N(C)C3C4CC5CC(C4)CC3C5)no2)C2CCC21,PBFIFTARBWTCGJ-UHFFFAOYSA-N
rxn:2:68823:87199,COC1CC2CC(NCCC3(c4ccc5c(c4)OCCCO5)COC3)CC2C1,MJJCGCVPELJLQP-UHFFFAOYSA-N
rxn:2:68921:121694,CN(C)CCN1CCCC1CNOC1CCC2CCC21,ISMXOCMXXNVCMO-UHFFFAOYSA-N
rxn:2:68921:151726,COc1c2c(cc3c1C(CC(C)NOC1CCC4CCC41)N(C)CC3)OCO2,IUZZYBFDGKJIPU-UHFFFAOYSA-N
rxn:2:70743:86625,COC(CCNC(c1ccc2c(c1)CCCO2)C1CCC1)c1ccc2c(c1)OCCCO2,IOGSWGONXPUNQA-UHFFFAOYSA-N
rxn:2:71785:98788,CCC(CN(C)C1CCN(C)CC1)NC[C@H]1CC[C@@H]2CCC[C@@H]21,LZKMEAMVTSQPON-WMWLNJEOSA-N
rxn:2:73773:131805,COc1c(C(NC2C(OC)C23CCOCC3)C(C)C)ccc2c1COCO2,KZBQWXPAQYCCSE-UHFFFAOYSA-N
rxn:2:74057:151726,COc1c2c(cc3c1C(CC(C)NOC1CCCC1)N(C)CC3)OCO2,HYXUOIFBGXDJAZ-UHFFFAOYSA-N
rxn:2:74277:79084,CC1CC2C(CC1Nc1cnc3c(c1)C1CCC(C3)N1C)[C@H]1CC[C@@H]2C1,JNRSVGPDOQPFNR-ALRVKKQBSA-N
rxn:2:74495:119108,CN1C2CCC(NCCN3CCC[C@H](N(C)C4CC4)C3)C1CC2,IXNANIHHGLZCLJ-JRVPFXOQSA-N
rxn:2:74495:128155,CN1C2CCC(NCCN3CCC[C@H](N(C)C4CC4)C3)CC1CC2,WFTFBGLXDOQZLG-CSPVLLTOSA-N
rxn:2:74601:132036,COC1CCCCCCC1NC(CCN1CCOCC1)c1ccc2c(c1)OCCO2,PWRIAMDRLXOQDP-UHFFFAOYSA-N
rxn:2:75001:100433,CN(C)C1CCc2oc(NC3CC4CC3N(C)C4)c(C3CCCCC3)c21,QAFGBNJSNDAHNY-UHFFFAOYSA-N
rxn:2:75112:123447,CN1CCC(Nc2cc(CC3CC4CCC3C4)nn2C)C2CCCC21,OAHUTHLCIJQADK-UHFFFAOYSA-N
rxn:2:75326:89383,CN1CCC[C@H](N(C)CCNC2CC3CCC2C32CC2)C1,VMXNHJSNBBPABM-YSURMTKTSA-N
rxn:2:75944:85634,CN1CCC(c2c[nH]c(C3CCC(NCC4C5COCC45)CC3)n2)C1,OGELEKSDKUROCB-UHFFFAOYSA-N
rxn:2:76195:123447,CN1CC2CCCC(Nc3cc(CC4CC5CCC4C5)nn3C)C2C1,VHDOSJQKLSQXHF-UHFFFAOYSA-N
rxn:2:77349:109227,CC(CCCC1CCCN(C)C1)NOC[C@@H]1[C@@H]2CCC#CCC[C@@H]21,UEVWKYYFBUCFDL-ZHLPAPNQSA-N
rxn:2:77349:133016,CC(CCN(C)CC1CC1)NOC[C@@H]1[C@@H]2CCC#CCC[C@@H]21,XWKGJNJDICXMIR-BSUDQKQGSA-N
rxn:2:78092:120375,COc1ccc2c(c1)OCC(OC)C2NCC1(c2ccc3c(c2)OCO3)CCCCCC1,XDZPPQYWHOBHNC-UHFFFAOYSA-N
rxn:2:78092:137422,COc1ccc2c(c1)OCC(OC)C2NCCC(c1ccc2c(c1)OCO2)C1CCCC1,PZMHABJXVPUCKZ-UHFFFAOYSA-N
rxn:2:78380:151726,COc1c2c(cc3c1C(CC(C)NOC1CCOCC1)N(C)CC3)OCO2,PODFSFYCXITNSO-UHFFFAOYSA-N
rxn:2:79084:118863,CC1CC2C(CC1Nc1cc3c(nn1)CC1CCC3N1C)[C@H]1CC[C@@H]2C1,SGNBTMSRLSKBIG-RGYLQPAMSA-N
rxn:2:79873:86746,COC1COc2cc(C(C)C)ccc2C1NCC1CCC(COC2CCOCC2)O1,TWMDKZZPMNJUSI-UHFFFAOYSA-N
rxn:2:80263:106446,COc1ccc2c(c1)OC(C1CC1)CC2NC(c1ccc2c(c1)CCCO2)C1COCCO1,WITBOYSYXDUEBG-UHFFFAOYSA-N
rxn:2:80263:126348,COc1ccc2c(c1)OC1(CCCC1)CC2NC(c1ccc2c(c1)CCCO2)C1COCCO1,ATFYWHHSOBCGIW-UHFFFAOYSA-N
rxn:2:80292:115706,COC1CCCCC1CNC1CCN(C)C1Cc1cccc2c1OCO2,DUDRYSMRCJRRCJ-UHFFFAOYSA-N
rxn:2:81805:98788,CCC(CN(C)C1CCN(C)CC1)N[C@H]1CC[C@@H]2CCC[C@@H]21,GQCRAENKXVLTKS-SMNZTNOXSA-N
rxn:2:82818:146194,COc1ccc2c3c(cccc13)OCC2NCC1CCC(COC2CCCC(C)C2)O1,BKLXUGPVZBMGET-UHFFFAOYSA-N
rxn:2:82818:79873,COC1COc2cc(C(C)C)ccc2C1NCC1CCC(COC2CCCC(C)C2)O1,ONJWLHKVXMQMHD-UHFFFAOYSA-N
rxn:2:82818:85094,COC1COc2c(C(C)C)cccc2C1NCC1CCC(COC2CCCC(C)C2)O1,DAHRVWVNCQIHSG-UHFFFAOYSA-N
rxn:2:84339:95388,COC1CC2CC(NCCC3CCc4cccc(OC5COC5)c43)C2C1,OBTHDAHZHCHSGM-UHFFFAOYSA-N
rxn:2:85094:86746,COC1COc2c(C(C)C)cccc2C1NCC1CCC(COC2CCOCC2)O1,JPFNXADVQNWSOK-UHFFFAOYSA-N
rxn:2:85942:84473,COc1cc(C2CC2CCNC2CC(OC)C23CCC3)cc2c1OCO2,HNCDUWYAGWRRLW-UHFFFAOYSA-N
rxn:2:86625:100518,COC(CCNC1CCCCC1N1CCCC1)c1ccc2c(c1)OCCCO2,BMQYQJKMXAACPW-UHFFFAOYSA-N
rxn:2:86625:101709,COC(CCNC(c1ccc2c(c1)OCCCO2)C1CCCCC1)c1ccc2c(c1)OCCCO2,WDTHKPDVNZAAMT-UHFFFAOYSA-N
rxn:2:86625:101800,COC(CCNC1CCN(C2CCC2)C(C)C1)c1ccc2c(c1)OCCCO2,GGSFOSCTOZMOPG-UHFFFAOYSA-N
rxn:2:86625:103641,COC(CCNC1CCC(CC2CCCO2)CC1)c1ccc2c(c1)OCCCO2,FEQSDJKYDZTRJG-UHFFFAOYSA-N
rxn:2:86625:104631,COC(CCNC1CCCCC1N1CCSCC1)c1ccc2c(c1)OCCCO2,OWZVTQYTBYHJDH-UHFFFAOYSA-N
rxn:2:86625:107003,COC(CCNC1CCC23OCCC2CC13)c1ccc2c(c1)OCCCO2,JLHNYOYZYDPBRZ-UHFFFAOYSA-N
rxn:2:86625:110686,COC(CCNC1CCC2(CCO2)CC1)c1ccc2c(c1)OCCCO2,LQUCNBZZOGTQGF-UHFFFAOYSA-N
rxn:2:86625:112413,COC(CCNC1CCC(N2CCc3ccccc3C2)CC1)c1ccc2c(c1)OCCCO2,WLJIQRUDVCMDHY-UHFFFAOYSA-N
rxn:2:86625:121996,COC(CCNC1CCC2(CCOC2)CC1)c1ccc2c(c1)OCCCO2,SXGZNQRRUIOPSQ-UHFFFAOYSA-N
rxn:2:86625:126446,COC(CCNC(c1ccc2c(c1)CCCC2)C1CCCCO1)c1ccc2c(c1)OCCCO2,RNYDISHXIRWHAN-UHFFFAOYSA-N
rxn:2:86625:141708,COC(CCNC1CC(C)Oc2cc3c(cc21)CCCC3)c1ccc2c(c1)OCCCO2,KQQLBQDSWUMDSL-UHFFFAOYSA-N
rxn:2:86625:66129,COC(CCNC(c1ccc2c(c1)COC2)C1CCCC1)c1ccc2c(c1)OCCCO2,DCANPXFKPXZECU-UHFFFAOYSA-N
rxn:2:86625:75112,COC(CCNC1CCN(C)C2CCCC12)c1ccc2c(c1)OCCCO2,VOWZRKUUJMBXOA-UHFFFAOYSA-N
rxn:2:86625:78567,COC(CCNC1CC(C2CCCCC2)Oc2ccccc21)c1ccc2c(c1)OCCCO2,AOAAOHUEOREKGN-UHFFFAOYSA-N
rxn:2:86625:82495,COC(CCNCC(OC)C1CCCC1)c1ccc2c(c1)OCCCO2,LWWBYTGTDDGBGU-UHFFFAOYSA-N
rxn:2:86625:85238,COC(CCNC1CCCC1SC1CCOCC1)c1ccc2c(c1)OCCCO2,CPKMQVOMYBPCRW-UHFFFAOYSA-N
rxn:2:86625:89853,COC(CCNC1CCCC1CC1CC1)c1ccc2c(c1)OCCCO2,FDEVARMRBASBDG-UHFFFAOYSA-N
rxn:2:86625:94286,COC(CCNC1CCOC(C2CCCC2)C1)c1ccc2c(c1)OCCCO2,NDQJDGXLGUONBE-UHFFFAOYSA-N
rxn:2:86746:106446,COc1ccc2c(c1)OC(C1CC1)CC2NCC1CCC(COC2CCOCC2)O1,RLSLWKJHZDGZPP-UHFFFAOYSA-N
rxn:2:86746:113716,COc1ccc2c(c1)OCCCC2NCC1CCC(COC2CCOCC2)O1,CVYAAWLNYZFBBY-UHFFFAOYSA-N
rxn:2:86746:127878,COc1ccc2c(c1)OCCC2NCC1CCC(COC2CCOCC2)O1,GKIMZIZBCVPNQX-UHFFFAOYSA-N
rxn:2:86746:137537,COc1ccc2c(c1)OCC2NCC1CCC(COC2CCOCC2)O1,PPKHMDXANMVNBG-UHFFFAOYSA-N
rxn:2:86746:96805,COC1COc2ccc(C(C)C)cc2C1NCC1CCC(COC2CCOCC2)O1,QDIIFIKYYGMOGH-UHFFFAOYSA-N
rxn:2:86839:99917,CC(CCN(C)C1CCN(C)CC1)N[C@@H]1C[C@@H]2CCCC[C@@H]21,ZDSYIGCMMLZTEV-PUERQQPESA-N
rxn:2:87199:112138,COC1CC(C)CCC1NCCC1(c2ccc3c(c2)OCCCO3)COC1,WOFCZAIEUMKAKN-UHFFFAOYSA-N
rxn:2:87199:98960,COC1CCC(NCCC2(c3ccc4c(c3)OCCCO4)COC2)C2CCC12,RRHSNGFJAWVAQD-UHFFFAOYSA-N
rxn:2:87646:151726,COc1c2c(cc3c1C(CC(C)NOC1CCCOC1)N(C)CC3)OCO2,SDJANPOJYGYETO-UHFFFAOYSA-N
rxn:2:89164:89167,CCC(NCCN(C)C[C@@H]1CCCN1C)C1CC12CC2,JQWZPIMVPSFYAD-FHERZECASA-N
rxn:2:89164:95040,CCC(NCCN(C)C[C@@H]1CCCN1C)C1CCCC1,YNOKKTKZQYUGNZ-BHWOMJMDSA-N
rxn:2:89248:78879,COC1CCOCC1NC(CCN1CCCC1)c1ccc2c(c1)OCCO2,BXGCTIFMKQEIDK-UHFFFAOYSA-N
rxn:2:89383:140330,CN1CC[C@H](N(C)CCNC2CC3CCC2C32CC2)C1,NQRBMKZDMKOKMH-KXVRIMHRSA-N
rxn:2:89954:117511,COC(CNC(C)c1ccc(OC2CCOCC2)cc1)CC1CCCO1,LLDVYAMHBDCZQT-UHFFFAOYSA-N
rxn:2:92456:107186,COC(CNC(CCC1CCCCC1)C1CCCC1)c1ccc2c(c1)OCO2,XRXBJOZSGOCIBZ-UHFFFAOYSA-N
rxn:2:92530:94145,CCN1C2CCCC1CC(NC[C@@H]1CCCC[C@@H]1N(C)C)C2,RQTMYYPWSMSHRR-LRZPQDAISA-N
rxn:2:92652:98788,CCC(CN(C)C1CCN(C)CC1)N[C@H]1CCC[C@@H]1C,ISEPXSNPKQHDLH-AYWPPYMVSA-N
rxn:2:92885:122376,Cc1ccccc1CN(C)C1CCCCCC1NCC12CC(F)(CO1)C2,JVENVVSAOBRVEW-UHFFFAOYSA-N
rxn:2:92885:123611,CN(Cc1ccccc1)CC1CCCCCC1NCC12CC(F)(CO1)C2,ODFZKYUCQOKQAB-UHFFFAOYSA-N
rxn:2:92885:132904,CN(C)CCCN1CCC(NCC23CC(F)(CO2)C3)C2CCCCC21,BFQDIZKPUFCIEH-UHFFFAOYSA-N
rxn:2:94145:103855,CN(C)[C@H]1CCCC[C@H]1CNC1CC2CC(C2(C)C)C12CC2,KPFGAWJCMRPFRJ-DVCYZQMISA-N
rxn:2:95521:127131,CCC#CCC1CCCC1NCCN1CCC[C@H](N(C)C)C1,ZMLYNXGHWYGODD-XBMUEBEBSA-N
rxn:2:97918:68823,COC1CC2CC(NCCC3(c4cc5c(cc4C)OCO5)COC3)CC2C1,DRADFMHWTSZEKW-UHFFFAOYSA-N
rxn:2:98787:88176,COC1COCCC1CNC(COC1CCC(C)CC1)c1ccco1,MJFRTMJDMCSUMM-UHFFFAOYSA-N
rxn:2:99599:91160,CN(C)CCN(C)C1CCC(NCC2(F)CC3(CC3)C2)CC1,MYWWHOYTKTYOHO-UHFFFAOYSA-N
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E946A90B11913EC2_0294D226BFC63D00_7022_UN,C1(=CN=C(C=C1)[N](=O)=O)NC2=CC(=CC(=C2)F)N3CCCC3,UJGQGGZJWIGBLS-UHFFFAOYSA-N
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E972869180D15113_5CCC41D20BE0529E_6038_DP,S(C1=CC2=C(C=C1)[NH]N=C2)C(CC3C4=C(CN3)C=CC=C4)=O,VRMLZQYBQSFDLJ-UHFFFAOYSA-N
EAF13322589C8935_727F543A638205CE_6038_UN,N(C1=CC(=C(C=C1)F)[N]2C=CC=C2)C(=O)C4=CN3C(=NCC3)C=C4,VYDPICLMRKPEEQ-UHFFFAOYSA-N
EAFD3A3B64C4AEB9_813DFDFB41AFFC92_6029_UN,N(C1=C(C=CC(=C1)Cl)O)[S](C2=C(OCC)C=CC(=C2)CC#N)(=O)=O,YUEKFASPHHMRNF-UHFFFAOYSA-N
EB58499D7248FE7B_24FEEF55D48CD43F_6031_UN,O(C(=O)C2=C1C=C[NH]C1=C(C=C2)F)CC3C(N)C4CCC3C4,VFJVKPFLFNSULW-UHFFFAOYSA-N
ECF210E9DE9D5279_A46388211AF91EDF_6026_UN,COCC1=CC(=CC=C1)[S](=O)(=O)NCCC2=CC(=CC(=C2)OC)Br,IAZKBJQZLUKLQS-UHFFFAOYSA-N
EF54B81E6CCB494F_4AF280FB4EF43AA0_7022_UN,C1(=C(C=CC2=C1OCO2)F)NCC3CCN3C(C)(C)C,NDYPGYLVWGDPST-UHFFFAOYSA-N
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F09C1A01A476F521_13C069A971DC0A42_6041_UN,O=[N](=O)C1=C(N=CC(=C1)F)NC3=C(C=C2OCCOC2=C3)S,XIWJDZFSYQPFGL-UHFFFAOYSA-N
F1BD1D5C12DFCEEA_0C3B8CC8F526FAC5_6029_DP,N(C1=CC(=C(C=C1)O)Cl)[S](C3=CN=C(C2(CNC2)C#N)C=C3)(=O)=O,OZZGAGAOYXNVCQ-UHFFFAOYSA-N
F30BB1CD43BDB994_9B7803CF475DB50C_6026_UN,ClC1=C(C=CC(=C1)[S](=O)(=O)NC2=CC(=C(CC)C=C2)CC)C#N,PZQRPRCJLOYNPI-UHFFFAOYSA-N
F5D9BD875AE227EE_0533ED0677EAA411_6026_UN,[S](=O)(=O)(C1=C[NH]C2=C1C=CC(=C2)Br)NCC3=C(C=CC=C3)C4OCCO4,YTJRRNWDUIRESW-UHFFFAOYSA-N
F6DF0B10B328EE39_232D6D20A8FDF880_6035_UN,CC(CCOC1=CC3=C(C=C1)OC2(CCCC2)O3)C4=CC5=C(C=C4)CCCC5,ZNFFYEOGYFPFBS-UHFFFAOYSA-N
F70F09526315B12E_C5A4B8B3B9CE7264_7022_UN,CC4CC1=C(C=CC(=C1)OC(C)(CC2CO2)C3CC3)O4,OIMMGWWTMPOAAK-UHFFFAOYSA-N
F92A5BD4345BE6B7_40CB5A5337130D69_6031_UN,O(C(=O)C1(CC1)C2=CC(=CC=C2)F)CC3NC4CC3C=C4,QTNPLZDYMIKKNM-UHFFFAOYSA-N
FA61087BB06C9451_006151D86F177F1B_6035_DP,CC1(CNCCNC1)OC2=CC3=C(C=C2)CNCCO3,JIOCQYRUQKKTHY-UHFFFAOYSA-N
FA61087BB06C9451_B102BE1917954587_6035_UN,CC1(CNCCNC1)OC2=CC3=C(C=C2)CNCCO3,JIOCQYRUQKKTHY-UHFFFAOYSA-N
FA6116BA17DAEA3F_E6C53EB824EA55CF_6029_UN,COC1=C(C(=CC=C1)CN[S](C2=CC(=CC(=C2)CC#N)Cl)(=O)=O)F,LVWIQPNELRVICT-UHFFFAOYSA-N
FB5FDB409A8C182C_D5E507D8BB99B3B7_6029_UN,COC1=C(C=CC=C1Cl)CN[S](C2=CC(=CC(=C2)CC#N)F)(=O)=O,UPDRPLIMCJNTAK-UHFFFAOYSA-N
FB90EFEBFCCB442E_9BF146E09F7FF89F_6041_UN,CC[N]1C=CC2=C1C=CC=C2NC4=C(C=C3OCCCOC3=C4)[N](=O)=O,RARNWCBYVONAQK-UHFFFAOYSA-N
FBA0097634A2B0D3_DFB3B1887F181EF7_6029_UN,N(C1=C(C=C(C=C1)[N](=O)=O)Cl)[S](C2=CC=C(S2)C3CC3)(=O)=O,QKASPQGYKICAOJ-UHFFFAOYSA-N
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FC3FCD217485ECE2_822C309595C07552_6041_UN,C2(=C1SN=CC1=CC=C2)NC4=C(C=C3CCOC3=C4)[N](=O)=O,XZOYKPOUUANIGZ-UHFFFAOYSA-N
FCC643F8EFBF1327_35DFEA953BF3B436_6034_UN,NC1=CC2=C(C=C1)C=CN(C2=O)CC3(N)CC4=C(CC3)C=C(C=C4)Br,DLZDPWFGTNBILU-UHFFFAOYSA-N
FCE5944700585B0D_1CD3FCA6DA106ADB_6031_UN,O(C(=O)[C@@H]1C[C@H]1C2=C(C=C(C=C2)Br)F)CC3=CCNCC3,QKVCGKHFFUIMSU-UONOGXRCSA-N
FD19BB5B6CCC6B75_751333B74DFF87E1_6041_UN,O=[N](=O)C1=NC=CC(=C1)N[C@H]2C4=C(OC3(C2)CCC3)C=CC(=C4)F,JFTRPAFFNGXVJB-CQSZACIVSA-N
FD7B45E1B0CD0648_9C3AD860D3911F37_7019_UN,O=[N](=O)C1=C(C=CC=N1)C=CC3=CC(=C2OCOCC2=C3)CCl,URJXXYDAKPAKKN-UHFFFAOYSA-N
FDAAABE9A6544133_FE4900FDDBEFCB2C_6029_UN,N(CC1=C(C=CC(=C1)F)O)[S](C2=C(C=CC(=C2)OC)C#N)(=O)=O,QQNOAIUCPIZSCU-UHFFFAOYSA-N
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FF94E9EE276DAECE_DFE9E3109619B555_6031_UN,O(C(=O)C1(CCC1)C2=C(C=CC(=C2)Cl)F)CC3NC4CC3C=C4,VQWZSVVGAOHDKO-UHFFFAOYSA-N
FFB5B7BCF16A9B4B_5641CA22746FD65E_6038_DP,N1C3CCC1C(CNC(=O)CC2=C(C=CC(=C2)F)F)C3,WSHPYFLAXXXRSE-UHFFFAOYSA-N
rxn:2:100299:115778,CCC(CN1CCCCCC1)NC(CC)c1cc(OC)c2c(c1)OCO2,GTBBJMOIXCYWGA-UHFFFAOYSA-N
rxn:2:101190:116764,CC1(C)CCC2CC(NCCC3C4CN(Cc5ccccc5)CC34)CCN21,ICPVAJRADYSCCP-UHFFFAOYSA-N
rxn:2:101385:68909,CCOCC(NC1CCC(c2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)OCCCO2,IOEFOKJJCGRSFK-UHFFFAOYSA-N
rxn:2:101385:94193,CCOCC(NCC1CCCN1CC1CC1)c1ccc2c(c1)OCCCO2,IVWLKKDJNWCFPM-UHFFFAOYSA-N
rxn:2:101581:119868,CCC[C@@H](NC1CCCC2(CCC[C@@H](F)C2)C1)c1cc(C)c(C)cc1C,YIFZLGAHFXAGEM-ZNNNFZKMSA-N
rxn:2:101894:66633,CCOC(CNCC1C(c2cc(C)ccc2OC)C1(F)F)C1CCCC1,CRPDZRJWLQTOKX-UHFFFAOYSA-N
rxn:2:102261:116764,CC1(C)CCC2CC(NCCN3CCC(c4ccccc4)CC3)CCN21,JGZGVPTUBLQUNN-UHFFFAOYSA-N
rxn:2:103670:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCC1CCCC2(CCC2)O1,ZNBGBBXLQCUONM-UHFFFAOYSA-N
rxn:2:103775:160157,COc1ccc2c(c1)C(NC(CCN1CCC(C)CC1)c1ccc3c(c1)OCCO3)CCO2,ZOSYYAHYKCHRST-UHFFFAOYSA-N
rxn:2:104656:112596,COc1cc2c(c3c1C(NCC1(Oc4ccc5c(c4)OCCO5)CC1)CC(C)O3)CCO2,PONZGPHSRFOSSW-UHFFFAOYSA-N
rxn:2:104771:110013,Cc1ccc(CN2CCCC(CNC3CC4CCCN4C(C)(C)C3)C2)cc1,YAIHRXYAUSRNNO-UHFFFAOYSA-N
rxn:2:107367:162898,COc1cc2c(cc1-c1ccc3c(c1)CCO3)CCC2NCCC1CC2(CCC2)CCO1,PGFADAYGLNZMAI-UHFFFAOYSA-N
rxn:2:108908:151726,COc1c2c(cc3c1C(CC(C)NCCN1CCCC4CC41)N(C)CC3)OCO2,TVPQXRRLFUBEDS-UHFFFAOYSA-N
rxn:2:109833:132559,CN1CCC(N2CCC(NCCCc3ccc4c(c3)OCCO4)CC2)CC1,QELQUAZHDMTBRL-UHFFFAOYSA-N
rxn:2:109967:131822,COC1COCC1NC1CCCC1CCC1=NC(C)(C)CC(C)O1,CWADNVNHMJAJFF-UHFFFAOYSA-N
rxn:2:110340:153924,COc1ccc(-c2ccc3c(c2)OCCCO3)cc1C(C)NCCC1CC2(CCC2)CO1,GYCZMWPYHFDFNS-UHFFFAOYSA-N
rxn:2:112596:125768,COc1cc2c(c3c1C(NCC1(c4ccc5c(c4)OCO5)CCCCC1)CC(C)O3)CCO2,PTOITTROTVOQRW-UHFFFAOYSA-N
rxn:2:115704:132559,CN1CCC(N2CCC(NCCCc3ccc4c(c3)OCCCO4)CC2)CC1,OUTDMTSGJUINAQ-UHFFFAOYSA-N
rxn:2:117511:140988,COC(CNC1CCN(Cc2ccc3c(c2)OCO3)C1)CC1CCCO1,IPBLKWMXESVRBI-UHFFFAOYSA-N
rxn:2:117705:129234,CCOC1(CNC(CC)c2ccc(N3CCCCC3)cc2)CCSCC1,CIVNXWVTDGUDJB-UHFFFAOYSA-N
rxn:2:120375:112596,COc1cc2c(c3c1C(NCC1(c4ccc5c(c4)OCO5)CCCCCC1)CC(C)O3)CCO2,QLKDXHRNTVJIDZ-UHFFFAOYSA-N
rxn:2:122103:74708,COC1(CCNC2CCN(CCc3ccc4c(c3)CCCO4)CC2)COC1,ARCFSQWCZSIQTD-UHFFFAOYSA-N
rxn:2:122547:103431,Cc1cc(C)cc(CC2(CNC3CCC(C4CCC(C)CC4)CC3)CC2)c1,IAIIWBNXRHESMA-UHFFFAOYSA-N
rxn:2:124789:104771,COc1cc(CCCNC2CC3CCCN3C(C)(C)C2)cc2c1OCO2,OUTUELFQMCUDKQ-UHFFFAOYSA-N
rxn:2:125423:132559,CN1CCC(N2CCC(NCCCc3ccc4c(c3)OCO4)CC2)CC1,FIBZWMPTEYKJTE-UHFFFAOYSA-N
rxn:2:128282:159179,COc1cc2c(cc1-c1ccc3c(c1)CC3)CCC2NCC1CCCC2(CCOCC2)O1,DGRJGRWMLBJXPF-UHFFFAOYSA-N
rxn:2:132559:137364,CN1CCC(N2CCC(NCCCc3cccc4c3OCO4)CC2)CC1,RACAVOPYVVKIKZ-UHFFFAOYSA-N
rxn:2:133858:112596,COc1cc2c(c3c1C(NC1(c4ccc5c(c4)OCO5)CCOCC1)CC(C)O3)CCO2,OVAJEHPZWURLOX-UHFFFAOYSA-N
rxn:2:137364:132559,CN1CCC(N2CCC(NCCCc3cccc4c3OCO4)CC2)CC1,RACAVOPYVVKIKZ-UHFFFAOYSA-N
rxn:2:137630:110926,CCOc1ccc2c(c1)C(NC(COC1CCCC1)c1ccc3c(c1)OCO3)CCCC2,YECLQUUSTQJTPU-UHFFFAOYSA-N
rxn:2:137761:93973,C[Si]1(C)CCC(CCNC2CCC3CN(Cc4ccccc4)CCN3C2)C1,OGHWIGODBHPYBR-UHFFFAOYSA-N
rxn:2:141284:114351,CC[C@]1(F)CCCC[C@@H]1NC1CCC[C@H]2ON(C)[C@@H](Cc3ccccc3)[C@@H]12,HUPPNMWCYCGZDQ-NAMTZSHQSA-N
rxn:2:148602:141542,CCCC1CCC2(CC1)CC(NC1CCC(Oc3ccc4ccccc4c3)CC1)CCO2,IVCPGDWNXXWWDU-UHFFFAOYSA-N
rxn:2:66582:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCCC1COC(C)CO1,NMBXQRXZUJSMKZ-UHFFFAOYSA-N
rxn:2:67296:129920,COCC1COc2ccc(NC(C)c3ccc4c(c3)OCCOCCOCCO4)cc2O1,OGRZHERUYKZYRC-UHFFFAOYSA-N
rxn:2:67571:112459,COCOc1ccc2c(c1)COCC2NC(CC1CCCC1)C1COc2ccccc2O1,WNKUAMXUROQXPE-UHFFFAOYSA-N
rxn:2:67804:86625,COC(CCNC1CCN2CCCC2C1)c1ccc2c(c1)OCCCO2,WJSKIFSHSNNIAE-UHFFFAOYSA-N
rxn:2:67848:122520,COC1(c2ccc(NC3CCN(CCCN4CCCC4)CC3)cc2)COC1,BDCFUPDTSCNFJS-UHFFFAOYSA-N
rxn:2:67851:101385,CCOCC(NC1CCC(Cc2ccc3c(c2)CCCS3)CC1)c1ccc2c(c1)OCCCO2,VMHULRXWFIUJPF-UHFFFAOYSA-N
rxn:2:68365:91223,Cc1cccc(CCC(N[C@@H]2CC[C@@H]3[C@H]2C3(F)F)C2CCCCC2)c1C,QEIQNPMVARVAHF-VTKXFCLISA-N
rxn:2:69860:68409,COCCC(NC1CC[Si]2(CCCC2)CC1)c1ccc2c(c1)OCCO2,BJNFZQWWHJJCRZ-UHFFFAOYSA-N
rxn:2:69860:82270,COCCC(NC1CC(CN2CCCCCC2)C1)c1ccc2c(c1)OCCO2,LNURHXZTBVAARU-UHFFFAOYSA-N
rxn:2:70460:104771,Cc1ccc(C)c(CC2CCN(CCNC3CC4CCCN4C(C)(C)C3)CC2)c1,RATOQUVAFGRMJW-UHFFFAOYSA-N
rxn:2:73856:137630,CCOc1ccc2c(c1)CCCCC2NC(COC1CCCC1)c1ccc2c(c1)OCO2,MINRAXPITIITNN-UHFFFAOYSA-N
rxn:2:74708:92456,COC(CNC1CCN(CCc2ccc3c(c2)CCCO3)CC1)c1ccc2c(c1)OCO2,MUPCKWJTEFFWMD-UHFFFAOYSA-N
rxn:2:75338:86625,COC(CCNC1CC2(CCOCC2)Oc2ccccc21)c1ccc2c(c1)OCCCO2,LIYCWFHUNRXGKG-UHFFFAOYSA-N
rxn:2:75657:83242,CCC(C#CN1CCCCC1)N[C@H]1CCCN(C)[C@H]1C,NXTCHSJESBYIIZ-QRFGZVGRSA-N
rxn:2:76212:123027,CCC(CNC1CCOC[C@H]1OC)C1(c2ccc3c(c2)OCO3)COC1,CVTLTXIXEDFABA-GSQSYGFSSA-N
rxn:2:77235:86625,COC(CCNC1CCN(C2CCC2)CC1)c1ccc2c(c1)OCCCO2,UOSGDCILFUDASC-UHFFFAOYSA-N
rxn:2:77255:160157,COc1ccc2c(c1)CC(NC(CCN1CCC(C)CC1)c1ccc3c(c1)OCCO3)CO2,MAVHXRIXPFERIT-UHFFFAOYSA-N
rxn:2:77748:89726,CN1CCCC(SCc2cccc(NC3CCN4CCOC[C@@H]4C3)c2)C1,OGIVEFJYIZRVTC-KBWCOIMZSA-N
rxn:2:78620:91183,COC1(CNC2CCN(CCc3ccc(C)cc3)CC2)COCCOC1,AYMYZSQJKSKBRQ-UHFFFAOYSA-N
rxn:2:78665:160157,COC1CC1CNC(CCN1CCC(C)CC1)c1ccc2c(c1)OCCO2,JZLMEGRSRVWRQP-UHFFFAOYSA-N
rxn:2:80978:117589,COc1c(C(NCC2C(OC)C23CCOCC3)C(C)C)ccc2c1OCC2,KAVHTFSYUVPBIJ-UHFFFAOYSA-N
rxn:2:81278:94467,COc1cc2c(cc1CNC(CCOC(C)C)C1CCCC1)OCCCO2,KMAGVZKPBWPRSX-UHFFFAOYSA-N
rxn:2:84622:91894,COc1cc(C(C)NCC2(COC3CCOCC3)CC2)cc2c1OCO2,SMPZBSIOGOLBNZ-UHFFFAOYSA-N
rxn:2:85963:85154,COC(CNC1CCCCC1CCc1ccc2c(c1)OCO2)C1CCC(C)O1,RSSSIVYAJXKBMU-UHFFFAOYSA-N
rxn:2:86141:112596,CCOC(CNC1CC(C)Oc2c3c(cc(OC)c21)OCC3)c1ccc2c(c1)OCCO2,OPUOQHBIOXWGOF-UHFFFAOYSA-N
rxn:2:86625:109146,COC(CCNC1CC2(COC(C)C2)C1)c1ccc2c(c1)OCCCO2,KIHRUMVAGGCETC-UHFFFAOYSA-N
rxn:2:86625:137164,COC(CCNC1CC(C)N(C2CC2)C1)c1ccc2c(c1)OCCCO2,YRYPLHUHSCECLW-UHFFFAOYSA-N
rxn:2:86625:139365,COC(CCNC1CCN2CCOCC2C1)c1ccc2c(c1)OCCCO2,KAWRGHCBODGILO-UHFFFAOYSA-N
rxn:2:86625:67804,COC(CCNC1CCN2CCCC2C1)c1ccc2c(c1)OCCCO2,WJSKIFSHSNNIAE-UHFFFAOYSA-N
rxn:2:86625:70174,COC(CCNC1CCN2CCCCC12)c1ccc2c(c1)OCCCO2,BPVGLUFXXDQQND-UHFFFAOYSA-N
rxn:2:86625:79590,COC(CCNC1CCCCCN2CCCCC12)c1ccc2c(c1)OCCCO2,ZAGDEHUIDMNASG-UHFFFAOYSA-N
rxn:2:86625:84079,COC(CCNC1CCC2(CCc3ccccc3O2)CC1)c1ccc2c(c1)OCCCO2,PPOIROFNSQYEPP-UHFFFAOYSA-N
rxn:2:86625:93584,COC(CCNC1CCc2cc(N3CCOCC3)ccc21)c1ccc2c(c1)OCCCO2,BTCVSBQKFDUPOU-UHFFFAOYSA-N
rxn:2:86625:93813,COC(CCNC1CCN(CCN2CCOCC2)CC1)c1ccc2c(c1)OCCCO2,XMTMZBFBMILRTP-UHFFFAOYSA-N
rxn:2:86625:97205,COC(CCNC1CCC2CCCN2CC1)c1ccc2c(c1)OCCCO2,UYZXCTBZIRNAHG-UHFFFAOYSA-N
rxn:2:86625:98478,COC(CCNC1CC(C)(C)C12COC2)c1ccc2c(c1)OCCCO2,LXEGQKAXLLLALB-UHFFFAOYSA-N
rxn:2:86625:98791,COC(CCNC1CCC2(CC1)OCCc1ccccc12)c1ccc2c(c1)OCCCO2,MSYVHGSDCIMWMY-UHFFFAOYSA-N
rxn:2:87072:150331,COc1ccc(C(C)NCC2CC3(COCCO3)C2)cc1-c1ccc2c(c1)OCCCO2,ALWSBWOGRLALHE-UHFFFAOYSA-N
rxn:2:87199:129456,COc1ccc2c(c1)CCN1CCC(NCCC3(c4ccc5c(c4)OCCCO5)COC3)CC21,RQSQXTNKPYIOGE-UHFFFAOYSA-N
rxn:2:87616:86625,COC(CCNC1CCc2c(OCC3CCCO3)cccc21)c1ccc2c(c1)OCCCO2,OFAQLKYCUKRYHL-UHFFFAOYSA-N
rxn:2:88059:172859,CCOC1CC(NC2CCCc3ccc(-c4ccc5c(c4)OCCCO5)cc32)C12CCCO2,ISODZYVSTPPGAV-UHFFFAOYSA-N
rxn:2:89248:160157,COC1CCOCC1NC(CCN1CCC(C)CC1)c1ccc2c(c1)OCCO2,UVZRCNNPXDSKNB-UHFFFAOYSA-N
rxn:2:89326:100839,COc1cc(C2CC2CNC(C)CCN2CCCCCC2)cc2c1OCO2,LWLLWMJVTCDPHJ-UHFFFAOYSA-N
rxn:2:89414:116764,CC1(C)CCC2CC(NCCC3CCCCN3Cc3ccccc3)CCN21,VNOVKWDHGXXRCV-UHFFFAOYSA-N
rxn:2:89597:162898,COc1cc2c(cc1-c1ccc3c(c1)CCO3)CCC2NCC1CCC2COCCC2O1,GMRUZQHBSCCAKP-UHFFFAOYSA-N
rxn:2:89847:145434,COc1cccc2c1OCCC(CN1CCCCC1)C2NCCC1COCC(C)O1,PRUFSVMOVRKLKO-UHFFFAOYSA-N
rxn:2:89983:82270,C[Si](C)(C)c1ccc(CCCNC2CC(CN3CCCCCC3)C2)cc1,UUJXMPAJDBEPMS-UHFFFAOYSA-N
rxn:2:91872:149513,COc1ccccc1-c1ccc2c(c1)CCCC2NCCC1CCC2(CCOCC2)CO1,DPLZDRLMJKQXQB-UHFFFAOYSA-N
rxn:2:91894:103526,COc1cc(C(C)NCCC2CCN(CC3CSC3)CC2)cc2c1OCO2,LYVMWLZNQMVNLS-UHFFFAOYSA-N
rxn:2:94194:76882,CN1CCCC2(CCCCC2NCCCc2cccc([Si](C)(C)C)c2)C1,DGBRZHOKGBNGMB-UHFFFAOYSA-N
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EBAEB4927D06F08E_F11BFCA290CA9B18_6026_DP,[S](=O)(=O)(C1=CC2=C(C=C1)C=C(N=[N]#N)C=C2)N4C3(CNC3)SCC4,WAXQASDWWAEBMI-UHFFFAOYSA-N
ECBBB9F4FF49F450_E9B1D403CCC1851F_7022_DP,C1(=C(C=CC(=C1)C2(CC2)C#N)F)NC[C@@]34CCN[C@@H]3CCC4,PWXNQKWFANVONN-SJLPKXTDSA-N
EDCB2770DAD25AB7_E01CCA3541D4F385_6026_UN,[S](=O)(=O)(C1=C[NH]C2=C1C=CC(=C2)Br)N4CC3=C(C=C([N](=O)=O)C=C3)OCC4,GVVFLZCIFGNLKO-UHFFFAOYSA-N
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F354DBF17CA528A3_0E228994D45FCA0D_6006_UN,O=[N](=O)C2=C1OCCC1=CC(=C2)C3=CC4=C(C=C3)C=N[NH]4,YPNCBCWPYNKCGJ-UHFFFAOYSA-N
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F9A75DDC6AED8412_4C5B9B51532C3DC4_6029_UN,N(C1=CC2=C(C=C1)COC2)[S](C4=CC3=C(O)N=CN=C3C=C4F)(=O)=O,OJMXBCBMQUUZBB-UHFFFAOYSA-N
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rxn:2:100839:115818,COc1cc(C2CC2CNC2CCN(CC3CCN(C)CC3)C2)cc2c1OCO2,JUCXEIZSDSMZFV-UHFFFAOYSA-N
rxn:2:100839:77748,COc1cc(C2CC2CNC2CCN3CCOC[C@@H]3C2)cc2c1OCO2,SNZSXFHDUABWDL-PYCMUAIMSA-N
rxn:2:101608:135106,COc1cc(CNC2CCC(CN(C)C3CCN(C)CC3)CC2)on1,VFIRGWPULZNJAU-UHFFFAOYSA-N
rxn:2:101768:85527,Cc1ccc(C)c(C(CCN2CCCC(C)C2)NCC2CCCCC2F)c1,MNTYODCKBNPUDT-UHFFFAOYSA-N
rxn:2:104771:104671,Cn1nc(NC2CC3CCCN3C(C)(C)C2)cc1CN1CCCCC1,UQEDOACMFBFZQF-UHFFFAOYSA-N
rxn:2:104771:116244,Cc1nc(NC2CC3CCCN3C(C)(C)C2)c(N(C)C2CCCCCC2)[nH]1,YTMNTIVJNSTKLZ-UHFFFAOYSA-N
rxn:2:105424:91311,Cc1ccccc1CO[C@H]1CC[C@H](NC2CCC3C(F)(F)C3(C)C2)CC1,SCVKOKUDZVGXOH-CFVMYLLUSA-N
rxn:2:105977:73050,CC1CCC(OCc2ccc(CNC3CC[Si]4(CCCCC4)CC3)cc2)CC1,CLAMIDLJYMLDGH-UHFFFAOYSA-N
rxn:2:106936:105331,C[Si](C)(C)C1CCC(NCc2occc2COC2CCCCCC2)CC1,KNORJYNHQGVUOY-UHFFFAOYSA-N
rxn:2:107060:132855,CON1CCC(NCCC2CCC(c3ccc4c(c3)OCO4)CC2)CC1,ZPLGZPJSLVSQSZ-UHFFFAOYSA-N
rxn:2:108555:125255,CC(C)CN(C)C1(CNC2CC(N(C)C)C2)CCCCCCC1,SNNKOWQZQSMLHF-UHFFFAOYSA-N
rxn:2:109737:104940,Cc1c(C2(C)CC2F)nn(C)c1NC1CCCCCCCCCCCC[C@H]2C[C@H]12,BXFAHTLRGRZNIW-KXMFSSHPSA-N
rxn:2:113068:116365,Cc1nc(NC2CCCCCCCCCCCCC(C)C2)c(Sc2nccn2C)[nH]1,DILPLYRLQCOLLQ-UHFFFAOYSA-N
rxn:2:116244:141384,Cc1nc(NC2CCCC(N(C)C)C2)c(N(C)C2CCCCCC2)[nH]1,SUDFKIOGDPMZQE-UHFFFAOYSA-N
rxn:2:116414:78092,COc1ccc2c(c1)OCC(OC)C2NCC1(OCC2CCOCC2)CCC(C)CC1,WSQFOXJZARQUBH-UHFFFAOYSA-N
rxn:2:121710:138252,CCN(C)C1CCCCCC1NC1(C)CCCN(CCN(C)C)C1,PVUJHXFKWJBGSA-UHFFFAOYSA-N
rxn:2:122103:114650,COC1(CCNC(c2ccc(CN3CCOCC3)cc2)C2CCCCC2)COC1,OYBMJKNVQAUQJH-UHFFFAOYSA-N
rxn:2:124006:111134,COc1sc(C(C)(C)C)cc1CNC1C(F)(F)CCCCC12CCC2,JMOOTIIAIGMOES-UHFFFAOYSA-N
rxn:2:125316:119868,Cc1ccc(C(F)(F)CCNC2CCCC3(CCC[C@@H](F)C3)C2)c(C)c1,XDGLRBYKNOQJKN-LWEYNCJUSA-N
rxn:2:125316:84288,Cc1ccc(C(F)(F)CCNC2CCCC3(CCC[C@H](F)C3)C2)c(C)c1,XDGLRBYKNOQJKN-JSOIOWGOSA-N
rxn:2:130220:138170,CC1CC(NCC2CCCCC2OCC2CCCCO2)c2ccccc2S1,RRBBSDAUMADJRJ-UHFFFAOYSA-N
rxn:2:135910:96639,CC1CCCC(OCc2cccc(CNC3CCC4(CCCO4)CC3)c2)C1,VJSCZCIVBGLXLB-UHFFFAOYSA-N
rxn:2:136492:138252,CCN(C)C1CCCCCC1NC1(C)CCC(C)CC1,HBZJIOBENBGCFE-UHFFFAOYSA-N
rxn:2:138654:75086,COc1cc(NC2CCN(CC3CCCCN3C)CC2C)c2c(c1)OCCO2,CYYZXZSNZGHHSG-UHFFFAOYSA-N
rxn:2:140512:91311,Cc1ccc(CCC2CCCC2NC2CCC3C(F)(F)C3(C)C2)c(C)c1,VKVQGJMAYZQFEB-UHFFFAOYSA-N
rxn:2:67345:72779,COc1cc2c(cc1NC1CCCCC1N1CCCC1CN(C)C)OCO2,PDSDNRCFNQMRLI-UHFFFAOYSA-N
rxn:2:68081:120901,Cc1nc(N(C)C2CCCC2)c(NC2CCN(CC3CCN(C)C3)C2)[nH]1,ZQKVTVZUUDAOPC-UHFFFAOYSA-N
rxn:2:68768:71513,CCC1CCCCC1OC1CCCC1CNC1CCN(Cc2ccccc2)CC1F,KHPNKAWTBWIWBO-UHFFFAOYSA-N
rxn:2:68789:104771,Cn1ncc(CN2CCCCC2)c1NC1CC2CCCN2C(C)(C)C1,ZWFWIADKOPTEFP-UHFFFAOYSA-N
rxn:2:68921:126384,CC1CC(NOC2CCC3CCC32)CCN1CC1Cc2ccccc2O1,WGWIZVJNBBHETF-UHFFFAOYSA-N
rxn:2:69498:114498,CCC(CN1CCC(N(C)C)CC1)NCCCC1CC1C,AETGUVFCCRCWBZ-UHFFFAOYSA-N
rxn:2:69577:87256,COC1CCCCC1CCNC(C)c1cc(CN2CCOCC2)cs1,JCGAJJQTPYITQU-UHFFFAOYSA-N
rxn:2:70785:67848,CC1(C)CCCC(F)C1NC1CCN(CCCN2CCCC2)CC1,FBEOCQKAQRNOMH-UHFFFAOYSA-N
rxn:2:72101:82810,CN(Cc1ccc(CNC2CCC(OC3CC3)CC2)o1)C1CCCCC1,WAHHKHDEVUYHFQ-UHFFFAOYSA-N
rxn:2:72101:95027,CN(Cc1cc(CNC2CCC(OC3CC3)CC2)co1)C1CCCC1,IYEWIUPXEAFIJU-UHFFFAOYSA-N
rxn:2:76567:111481,CN1CCCC(Oc2ccc(NC3CC(CN4CCSCC4)C3)nn2)C1,CSEQIYGYZOHMHH-UHFFFAOYSA-N
rxn:2:76567:128598,CN1CCCC(Oc2ccc(NC3CCCC3N3CCCSCC3)nn2)C1,GNYWRHXSMYYSFB-UHFFFAOYSA-N
rxn:2:76757:76567,CN1CCCC(Oc2ccc(NC3CCOC4(CCSCC4)C3)nn2)C1,YIBYMUJICGGFTF-UHFFFAOYSA-N
rxn:2:78620:70880,COC1(CNC(c2ccc(CN3CCOCC3)cc2)C2CCC2)COCCOC1,MWFSKEWEFSBSSL-UHFFFAOYSA-N
rxn:2:78620:83419,COC1(CNC(c2cccc(CN3CCOCC3)c2)C2CCC2)COCCOC1,QDSJDLAHIFEUMV-UHFFFAOYSA-N
rxn:2:80589:101608,COc1cc(CNC2CCCCC2CN(C)C2CCN(C)CC2)on1,GUIGWYSKSGSHKI-UHFFFAOYSA-N
rxn:2:80978:72102,CCN1CCCCCC1CC(NCC1C(OC)C12CCOCC2)c1cccs1,XADJXLPEWGYFJM-UHFFFAOYSA-N
rxn:2:81913:109400,COc1cc([C@H](CC2CC2)NC2CC3COCCN3C2)cc2c1OCO2,RGXPTPBLSIGLLE-JCYILVPMSA-N
rxn:2:81913:139365,COc1cc([C@H](CC2CC2)NC2CCN3CCOCC3C2)cc2c1OCO2,PMSPIONUQIMISV-ABHNRTSZSA-N
rxn:2:81988:113962,Cc1cccc(N(C)C)c1CNC1CCCCCC1N1CCCCCC1,NIRIBWQGCJKFRO-UHFFFAOYSA-N
rxn:2:84315:67296,COc1sc2c(c1CNC(C)c1ccc3c(c1)OCCOCCOCCO3)CCSC2,MXWWBHGNHPOKRV-UHFFFAOYSA-N
rxn:2:84473:118303,COc1cc(C2CC2CCNC2CCC3(CCOCC3)CC2)cc2c1OCO2,DAKZPJSMHRQRHV-UHFFFAOYSA-N
rxn:2:84473:73050,COc1cc(C2CC2CCNC2CC[Si]3(CCCCC3)CC2)cc2c1OCO2,LTJKPFAUEYFZIN-UHFFFAOYSA-N
rxn:2:84840:104631,CN1CCCC(Oc2ncc(NC3CCCCC3N3CCSCC3)cn2)C1,RSDNZNIVZABMTO-UHFFFAOYSA-N
rxn:2:84840:104771,CN1CCCC(Oc2ncc(NC3CC4CCCN4C(C)(C)C3)cn2)C1,LUAYKEYGAOVZED-UHFFFAOYSA-N
rxn:2:84840:111481,CN1CCCC(Oc2ncc(NC3CC(CN4CCSCC4)C3)cn2)C1,DTZXNSQWRVSLEH-UHFFFAOYSA-N
rxn:2:84840:128598,CN1CCCC(Oc2ncc(NC3CCCC3N3CCCSCC3)cn2)C1,JUJKMFUOMFEEJZ-UHFFFAOYSA-N
rxn:2:85116:166208,COc1c2c(c(C(C)NCCCOC3CCCC3)c3c1OCO3)CCN(C)C2,IZZMUEYEGNQYBN-UHFFFAOYSA-N
rxn:2:85671:115897,Cc1nc(N(C)C2CCC(C)CC2)c(NC2CCN(C)C23CCCC3)[nH]1,CBPLPGWDFRPESR-UHFFFAOYSA-N
rxn:2:86625:90848,COC(CCNC1CCC2(CC[C@H](F)C2)C1)c1ccc2c(c1)OCCCO2,JRNZNJCNKGVIIO-OLYSNNBPSA-N
rxn:2:86746:75587,CC1CCC(NCC2CCC(COC3CCOCC3)O2)c2ccccc21,JURMQRPUNINMMA-UHFFFAOYSA-N
rxn:2:90884:123811,Cc1cc(C(CN2CCCCCC2)N[C@H]2CCCC[C@@H](F)C2)c(C)n1C,MVFRFSPSJWHJLC-MFCMXAAESA-N
rxn:2:90884:137452,Cc1ccc(CCC(N[C@H]2CCCC[C@@H](F)C2)C2CCCCC2)c(C)c1,LELQIOYUUJVACC-NHIDMIJISA-N
rxn:2:90884:138526,Cc1ccc(CCC(N[C@H]2CCCC[C@@H](F)C2)C2CCCCC2)cc1C,CNKFDHSNJLQVSC-NHIDMIJISA-N
rxn:2:90884:70424,CN(c1ccc2c(c1)OCO2)C1CCC(N[C@H]2CCCC[C@@H](F)C2)CC1,MWQFNRHGCWUFRE-ZLZJIPBDSA-N
rxn:2:90884:71677,Cc1cccc(C)c1CCC(N[C@H]1CCCC[C@@H](F)C1)C1CCCCC1,YASVPTAMXKPSHU-BVQDOMOSSA-N
rxn:2:90956:97937,Cc1ccc(CN(C)C2CCCCC2NCCN2CCC[C@@H](F)C2)cc1,BMHVPYJIOZYSJM-ITAUSPCMSA-N
rxn:2:91293:166208,COc1c2c(c(C(C)NCCCOC3COC3)c3c1OCO3)CCN(C)C2,DZQDYYLRJGTZAU-UHFFFAOYSA-N
rxn:2:92133:91311,Cc1ccc(NC2CCC3C(F)(F)C3(C)C2)c(OC2CCCC(C)C2)c1,NQOYRJASVBTSNZ-UHFFFAOYSA-N
rxn:2:92192:123286,CC1CCCCC1OCc1cccc(CNC2CCC(N3CCOCC3)CC2)c1,OTYYISZYSLNFRY-UHFFFAOYSA-N
rxn:2:92192:128369,CC1CCCCC1OCc1cccc(CNC2CCC3(CCCCO3)CC2)c1,GETYBQLVFYFZDJ-UHFFFAOYSA-N
rxn:2:92192:96639,CC1CCCCC1OCc1cccc(CNC2CCC3(CCCO3)CC2)c1,OSGCZCROYOTWAX-UHFFFAOYSA-N
rxn:2:96693:104771,Cc1nn(C)c(CN2CCCC2)c1NC1CC2CCCN2C(C)(C)C1,UCNNXAZJSJFDAZ-UHFFFAOYSA-N
rxn:2:97194:105351,CCC1CCCCC1OCC(NC1CCC(OCC2CCOCC2)CC1)c1ccco1,NBYGLSLVFPKCRE-UHFFFAOYSA-N
rxn:2:97194:112596,COc1cc2c(c3c1C(NC1CCC(OCC4CCOCC4)CC1)CC(C)O3)CCO2,RRCNHYAXXNFOOM-UHFFFAOYSA-N
rxn:2:97194:67566,CC1CSc2ccccc2C1NC1CCC(OCC2CCOCC2)CC1,TUFCTJKFFNLNHF-UHFFFAOYSA-N
rxn:2:97442:112596,COc1cc2c(c3c1C(NC1CCOCC1OCC1CCCCO1)CC(C)O3)CCO2,WZCUKCBNHZSQKC-UHFFFAOYSA-N
rxn:2:97442:112783,CC1OCc2ccccc2C1NC1CCOCC1OCC1CCCCO1,ILNOMWLBHKUFER-UHFFFAOYSA-N
rxn:2:97442:116264,CCN1CCC(NC2CCOCC2OCC2CCCCO2)CC1C,PYRUUUVMJCOVGU-UHFFFAOYSA-N
rxn:2:99081:69184,Cc1ccc(O[C@@H]2CCCCCC[C@@H]2NC2CC([Si](C)(C)C)C23CCC3)cc1,ZRSIOOPIKWHLFL-APCZXGEWSA-N
rxn:2:99207:104771,Cc1nn(C)c(CN2CCOCC2)c1NC1CC2CCCN2C(C)(C)C1,AHDQLHUBEWQGIV-UHFFFAOYSA-N
006A1DA458646607_22E2F7968114214B_6041_DP,CC(=O)[C@@H]1C[C@H]1C2=C(C=C(C=C2)NCC3CCNC4(C3)CCC4)F,VAMWJDCRMUICPM-UNWPMLMHSA-N
01165EFF0886DF50_BC214DE9BCBA399B_6031_UN,O(C(=O)C12CCC(F)(CC1)C2)CC3CNC(=NO3)C4=NC=CC=N4,WXPODKZNKGNJEU-UHFFFAOYSA-N
012241329F46C54E_A4EC07F928A22394_6041_UN,OC(=O)C1=C(C=CC(=N1)NC2=CC4=C(C=C2)OC3(CCC3)C=C4)F,XYDHGMNFOWDVNM-UHFFFAOYSA-N
01D213FF24B7C8BB_86E0F43434456132_6031_UN,O(C(=O)C1(CC1)C2=CCNCC2)C[C@H]3[C@@H](CNC3)C4=CC=C(C=C4)Cl,JXQDJMDFKKQMGI-YJBOKZPZSA-N
02F66E95097DEB66_18F33AC3B2E49C07_6038_UN,C[Si](C)(C)OCC1=CC=C(C=C1)NC(C2=C(C)C(=CC(=C2)[S](=O)(=O)N)F)=O,QAFKRYFKCDUXIA-UHFFFAOYSA-N
031532C92EECBF64_E78BC7485849B48A_6038_UN,N(C1CC2(SCC1)CCC2)C(=O)C4=C3[NH]C=CC3=CC(=C4)F,CYMMZBBIIPIKFA-UHFFFAOYSA-N
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F612974B67019DC4_2D5C9B6BADB9E65B_6035_UN,C[C@]45CC[C@H]2[C@@H](CC=C3C[C@@H](OC1=CC(=CC(=C1)F)I)CC[C@]23C)[C@@H]4CC=C5C6=CN=CC=C6,RUNOXHGLGNSZSY-SKNCEXACSA-N
F699A2AA5364E806_AE97B658B6599905_6034_UN,NC1=NC2=C(C=C1)C=CC(=O)N2CC3(CCNC3)C4=CC(=CC=C4)F,OJPAMDQNTAHAEM-UHFFFAOYSA-N
F7AF0B8D9BC4D4D0_86735D51598DA848_6029_UN,N(C1C2CC3CC1CC(C2)(F)C3)[S](C4=CC5=C(C=C4)C7(N(C)C(=O)C6=CC=C[N]56)CC7)(=O)=O,YSOATSUFODOZIC-UHFFFAOYSA-N
F7FFB41B9D7658FB_B0189440ECAC832B_7022_UN,C2(=C(C=C1C=CC=CC1=C2)Cl)NC3CCC4(CC3)CCCC4,HKHWSQFBNFRQOS-UHFFFAOYSA-N
F8D6C3EBBE7C8FCB_A606F62AA427E4AD_6038_UN,N(CC1ON=C(C1)C2=CC3=C(C=C2)OCC3)C(=O)C5=C4C=C[NH]C4=C(C=C5)F,WDRNUXJBSACCDJ-UHFFFAOYSA-N
F969C71972BCE44B_8544802B43A29BC7_6039_UN,CCOC4CC(OCC3CC1(CC2(C1)OCCO2)CO3)C45CCCCC5,CZOGYYGIWJCQCW-UHFFFAOYSA-N
FA43873C7DF327C1_07FF2B6EC7A35B5E_6029_UN,N(C1=CC=C(C=C1)C24CC3CC(CC(C2)C3)C4)[S](C5=CC(=CC6=C5N=CC=C6Cl)F)(=O)=O,DCVOTTBZOKRGBC-UHFFFAOYSA-N
FB2D82BA42DA27C1_EE7D7BDDDF06212B_6038_DP,N1CC3CCC1C(NC(=O)C(=CC2=CC(=CC=C2)F)F)C3,XJZRMGNOAFHZSK-UHFFFAOYSA-N
FDB782178FDFF454_73EDDED9536A8BFA_6028_UN,N(C12CC(C1)(C(F)(F)F)C2)[S](C4=NN=C(C3=CC=C(C(C)(C)C)C=C3)[N]4C5=C(C=CC=C5)Cl)(=O)=O,RVGZUGBFNNVUJE-UHFFFAOYSA-N
FE2C874405E4A47B_840532FA71819F1D_6029_DP,N#CC1=CC=C(C=C1)CN2CCCN(CC2)[S](C4=CC3=C(CNC3)C=C4)(=O)=O,COKVXYDOWJHEFT-UHFFFAOYSA-N
FED55AB206C39B2B_B760F42F87FA7EBF_6031_UN,O(C(=O)C12CC(C1)C2)CC4=C3N=CC=CC3=CC(=C4)Br,NWADAJUTSZIGQX-UHFFFAOYSA-N
rxn:1:32127:64647,CN1C(=O)[C@@H](N)COc2ccc(-c3cn(CC4CC(=O)N(c5ccc6c(c5)N5CCN=C5S6)C4)nn3)cc21,DAUWLMVKVHBAGP-PKHIMPSTSA-N
rxn:2:100351:120670,COCCC(NOCC1CCN(CC2CCCO2)CC1)c1ccc(C)o1,YXXAHXMEDHNQKV-UHFFFAOYSA-N
rxn:2:100639:119269,COc1ccc2c(c1)C(NOC1CCN(CCN3CCOCC3)C1)C(OC)CO2,WTVPWGMJQIKXQB-UHFFFAOYSA-N
rxn:2:100639:134591,CC1CC(NOC2CCN(CCN3CCOCC3)C2)CC(C)N1C,MKGOIKMLAPJEDW-UHFFFAOYSA-N
rxn:2:100773:100601,COC1C(CNC2CCN(CCC3CCCCC3)CC2C)C1c1ccco1,OIXXPUMBDAXKIQ-UHFFFAOYSA-N
rxn:2:100839:100601,COc1cc(C2CC2CNC2CCN(CCC3CCCCC3)CC2C)cc2c1OCO2,FHRMXGDTMWTYBU-UHFFFAOYSA-N
rxn:2:100839:106677,COc1cc(C2CC2CNC2CCN(CC3CCCO3)CC2)cc2c1OCO2,GXLGXHRBLMNMTO-UHFFFAOYSA-N
rxn:2:100839:130400,COc1cc(C2CC2CNC2CCC(OCCN3CCCC3)CC2)cc2c1OCO2,AFOTWIHDYCYCAL-UHFFFAOYSA-N
rxn:2:101989:123900,CN(C)CC#CC(C)(C)NC1CCCN(C2CC2)CC1,UOBYAKDRTUMVCL-UHFFFAOYSA-N
rxn:2:102924:83474,C[Si]1(C)CCC(CNC(CN2CCCC2C2CCCC2)c2ccc[nH]2)C1,SSPCQOJTTOYXRN-UHFFFAOYSA-N
rxn:2:103183:112596,COc1cc2c(c3c1C(NC1c4ccccc4OCC1OC1CCC1)CC(C)O3)CCO2,FMAXOSIBYTUYSB-UHFFFAOYSA-N
rxn:2:104274:112596,COc1cc2c(c3c1C(NCCC1CCc4cccc(OC5CCC5)c41)CC(C)O3)CCO2,RKDWIYPOBWTYOH-UHFFFAOYSA-N
rxn:2:105331:137171,C[Si](C)(C)C1CCC(NCc2cccc(CSC3CCCCC3)c2)CC1,KYGMSYWNAGJLMZ-UHFFFAOYSA-N
rxn:2:105685:121983,COc1c(C)cc(C)cc1C(CCSC)NC1CCC(C)CC1OC1CCCC(C)C1,VNGHTXPLEHCONF-UHFFFAOYSA-N
rxn:2:105874:76670,Cc1ccc(C)c(C(CSC2CCCCC2)NC2CC(C)CC(C)C2F)c1,HYQGPUIPHCIOOO-UHFFFAOYSA-N
rxn:2:106369:125078,CC(CCSC1CCCCC1)NCC1CC(F)CN1C,SKBLMAVJZCQVBI-UHFFFAOYSA-N
rxn:2:106369:141471,CC(CCSC1CCCCC1)NCC1CCCC(C)N1C,MDICGJZYVCIUND-UHFFFAOYSA-N
rxn:2:106977:130940,COCC1CC(NCc2ccc(CN3CCCC3C3CCCC3)o2)CCO1,ZZZBFPQUYLUIQM-UHFFFAOYSA-N
rxn:2:107649:151726,COc1c2c(cc3c1C(CC(C)NOCCN1CCCC1)N(C)CC3)OCO2,FOSMDYUYDZJOJT-UHFFFAOYSA-N
rxn:2:108050:73810,CC1CCC(CNC2c3ccccc3C(C)(C)C2F)(OC2CCCCCC2)CC1,PEBLDNPHQFHPCF-UHFFFAOYSA-N
rxn:2:108077:124583,COc1cc2c(cc1OC)C1(CC1)CC2CCNC(C)c1nc(C2CCN(C)C2)cs1,ABKRORIXGDDIAU-UHFFFAOYSA-N
rxn:2:108619:136895,CC(C)OCCN1CCC(N[C@H]2CC[C@H](N(C)C)C2)CC1,ALMYJXAYKINETA-IRXDYDNUSA-N
rxn:2:109890:104274,C[Si]1(C)CCCC(NCCC2CCc3cccc(OC4CCC4)c32)CC1,LVFPBVCDJDRDFR-UHFFFAOYSA-N
rxn:2:111265:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCC(C)CCC1CCOCC1,YSMQMZMGXLPQFH-UHFFFAOYSA-N
rxn:2:111675:116365,CC[C@H](NC1CCCCCCCCCCCCC(C)C1)c1ccc(O[Si](C)(C)C)cc1,OWDKRMPFUSQQQY-YDMIDMJISA-N
rxn:2:111727:101661,C[Si](C)(C)c1ccc(C#CCNC2CCCC(C3CCCCC3)C2)cc1,GELLXMMAXSPFAF-UHFFFAOYSA-N
rxn:2:111727:81014,C[Si](C)(C)c1ccc(C#CCNC2CCCCC2C2CCCCC2)cc1,DJXVUPBIGJVHKG-UHFFFAOYSA-N
rxn:2:112518:139945,COc1cc(NC(CCN2CCOCC2)c2ccc3c(c2)CCCC3)cc2c1OCCO2,GZYJFAPEOOYHLQ-UHFFFAOYSA-N
rxn:2:112596:120670,COc1cc2c(c3c1C(NOCC1CCN(CC4CCCO4)CC1)CC(C)O3)CCO2,JNZNUWWYNKCGPE-UHFFFAOYSA-N
rxn:2:113447:72278,COc1ccc2c(c1)CC(CNC(CCC1CCCCC1)c1ccc3c(c1)CCC3)CO2,JVBSAOGPQJVUFL-UHFFFAOYSA-N
rxn:2:114516:85527,Cc1ccc(C)c(C(CCN2CCCC(C)C2)NC[C@H]2CCCC[C@@H]2F)c1,MNTYODCKBNPUDT-DISNLSENSA-N
rxn:2:116020:128544,COCC(CC1CCOCC1)NC1CCCC1CCc1ccc2c(c1)OCCO2,LBKHNQSFOQWOQB-UHFFFAOYSA-N
rxn:2:116414:90176,C[Se]c1cccc(C(C)NCC2(OCC3CCOCC3)CCC(C)CC2)c1,WBGYILIRYTURIW-UHFFFAOYSA-N
rxn:2:117705:145434,CCOC1(CNC2c3cccc(OC)c3OCCC2CN2CCCCC2)CCSCC1,KHCUNXUOJLYPBZ-UHFFFAOYSA-N
rxn:2:117926:142888,COc1ccc2c(c1)OC1(CCC(F)(F)CC1)CC2NCCC1CCSc2ccc(C)cc2C1,GRRDWOOUKIRTCL-UHFFFAOYSA-N
rxn:2:121464:139945,COc1ccc2c(c1)CC(CNC(CCN1CCOCC1)c1ccc3c(c1)CCCC3)O2,LZGUWIILDYDGHP-UHFFFAOYSA-N
rxn:2:124317:104940,Cc1ccc(NC2CCCCCCCCCCCC[C@H]3C[C@H]23)cc1C#C[Si](C)(C)C,ZYQNUIYXWCTPGJ-CBYROYASSA-N
rxn:2:124789:80849,COc1cc(CCCNC2CCN(CC3CCCCN3C)C(C)C2)cc2c1OCO2,DJRGZTFSDFWXMU-UHFFFAOYSA-N
rxn:2:126698:104940,Cc1cc(NC2CCCCCCCCCCCC[C@H]3C[C@H]23)ccc1C#C[Si](C)(C)C,MGIYISJBBWAJOG-CBYROYASSA-N
rxn:2:128190:143872,COc1ccc2[nH]c(-c3ccc4c(c3)C(NCCC3CCCCN3CC3CSC3)CCO4)cc2c1,JKGGZYXYBYRBID-UHFFFAOYSA-N
rxn:2:128730:147201,COc1ccc2c(c1)C(NCCC1CCCC(OC3CCCCC3)C1)c1ccccc1CO2,CDCVGDXZESEVOU-UHFFFAOYSA-N
rxn:2:129038:85656,COc1cc(C)c(C)cc1C(CCSC)NC1CCC(C)CC1OCC1CCOC1,AASOKAFBPDSSTA-UHFFFAOYSA-N
rxn:2:129712:130940,COCC1CCC(NCc2ccc(CN3CCCC3C3CCCC3)o2)CO1,HDYLDZVNKNRPKJ-UHFFFAOYSA-N
rxn:2:130090:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCC(OC1CCC1)c1ccco1,ZHYLFNLSDKOIDH-UHFFFAOYSA-N
rxn:2:130155:151726,COc1c2c(cc3c1C(CC(C)NCCOC1CCSCC1)N(C)CC3)OCO2,WIWNXRUISZMITI-UHFFFAOYSA-N
rxn:2:130830:73183,COC1COCCC1NC1c2ccccc2OCC1OCC1CCCO1,RKPSKXHKEHPCAQ-UHFFFAOYSA-N
rxn:2:131263:69268,COc1cc2c(c3c1C(NCC(OC1CCOCC1)c1ccco1)C[C@@H](C)O3)CCO2,DBLOYHXHFIYKTQ-MFPRGYPFSA-N
rxn:2:132172:68597,COC1CCC2(CC1)CC(NCCC#Cc1ccc3c(c1)OCO3)CCO2,NJPCQTQDFHDUAW-UHFFFAOYSA-N
rxn:2:132662:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCC1CCCN1c1nc2ccccc2o1,LIXVDONTVKFYLG-UHFFFAOYSA-N
rxn:2:133317:130830,COCC(CC1CCOCC1)NC1c2ccccc2OCC1OCC1CCCO1,KWOQHNGFPAXQCW-UHFFFAOYSA-N
rxn:2:133361:75086,COc1cc(CCNC2CCN(CC3CCCCN3C)CC2C)cc2c1OCO2,WRMADNDAHBPGRN-UHFFFAOYSA-N
rxn:2:135134:122033,CC(NC1CCCC(C2CCCC2)C1)c1ccc(C(F)(F)C(=N)SC(C)(C)C)cc1,SIOUQBQMCIUTOR-UHFFFAOYSA-N
rxn:2:135316:139366,COc1cc(CNC(CN2CCC(C)CC2)c2ccc3c(c2)CCCC3)cc2c1OCO2,KTYNTEMFPNBENU-UHFFFAOYSA-N
rxn:2:136415:109152,CN(C)CCN1CCC(NCCSC2CCCC2)C(C)(C)C1,JJCFGZHRNUWLQL-UHFFFAOYSA-N
rxn:2:136415:151726,COc1c2c(cc3c1C(CC(C)NCCSC1CCCC1)N(C)CC3)OCO2,FGWNCHBHXWGBRH-UHFFFAOYSA-N
rxn:2:136698:72278,COc1ccc2c(c1)CCC(CNC(CCC1CCCCC1)c1ccc3c(c1)CCC3)O2,NTNXEFCNKWEQFG-UHFFFAOYSA-N
rxn:2:136698:92129,COc1ccc2c(c1)CCC(CNC(CCN1CCCCC1)c1ccc3c(c1)CCC3)O2,OAIYNMATZCLRNZ-UHFFFAOYSA-N
rxn:2:137592:114351,COc1cccc(C2(NC3CCC[C@H]4ON(C)[C@@H](Cc5ccccc5)[C@@H]34)CCC(F)(F)CC2)c1,WNKFAPQLSXYYES-ZIIKXKDTSA-N
rxn:2:137630:103507,COc1cccc2c1CC1(CCCC1)C2NC(COC1CCCC1)c1ccc2c(c1)OCO2,LGKHSMJGHFQGOG-UHFFFAOYSA-N
rxn:2:137630:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NC(COC1CCCC1)c1ccc2c(c1)OCO2,YAHWRICUMNQELD-UHFFFAOYSA-N
rxn:2:137630:143855,COc1cc(OC)c2c(c1)OC1(CCCCC1)CC2NC(COC1CCCC1)c1ccc2c(c1)OCO2,WZMSAHPNEOUHJZ-UHFFFAOYSA-N
rxn:2:137761:86916,C[Si]1(C)CCC(CCNC2CCC(c3ccc4c(c3)CCCC4)CC2)C1,MVQWEDXVULJZSP-UHFFFAOYSA-N
rxn:2:139413:133925,C[Si](C)(C)c1cccc(C#CCNC2CCC(CC3CCCC3)CC2)c1,HLSKQHMMWCWGOX-UHFFFAOYSA-N
rxn:2:139413:91206,C[Si](C)(C)c1cccc(C#CCNC(CC2CCCC2)CC2CCCC2)c1,YEUIZQZRYBNXPI-UHFFFAOYSA-N
rxn:2:139785:161835,COc1cc(C)c2[nH]c(N3CCOCC3)c(C(C)NOC3CCCC4CCC43)c2c1,LIXFPVUEOFYUPM-UHFFFAOYSA-N
rxn:2:140674:71349,COCCN1CCCC1CNOCCCc1ccc2c(c1)OCCCO2,IBYAKVDNMHSHOD-UHFFFAOYSA-N
rxn:2:143541:165470,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCc1nc(-c2ccc3c(c2)CCCC3)no1,IYMWMKRCYKLVPT-UHFFFAOYSA-N
rxn:2:66403:121983,COc1c(C)cc(C)cc1C(CCSC)NC(C1CC1)C1COCCO1,PDNMEIIXKHGUPP-UHFFFAOYSA-N
rxn:2:67048:91894,COc1cc(C(C)NCCCC2CCCCN(C3CCCC3)C2)cc2c1OCO2,ZUANIPUEUNLFJQ-UHFFFAOYSA-N
rxn:2:68081:84473,COc1cc(C2CC2CCNC2CCN(CC3CCN(C)C3)C2)cc2c1OCO2,QHVBNDHTVIJBKB-UHFFFAOYSA-N
rxn:2:68414:109152,CN(C)CCN1CCC(NOCCC2CC2)C(C)(C)C1,KIFVIIPRYBLHDK-UHFFFAOYSA-N
rxn:2:68597:104274,COC1CCC2(CC1)CC(NCCC1CCc3cccc(OC4CCC4)c31)CCO2,XWKZIIZKSQCRJK-UHFFFAOYSA-N
rxn:2:68597:129284,COC1CCC2(CC1)CC(NCc1ccc(CN3CC(C)OC(C)C3)cc1)CCO2,UJJYQAPXNYORJW-UHFFFAOYSA-N
rxn:2:68597:132136,COC1CCC2(CC1)CC(NC(OC)c1c(C)c(C)cc(C)c1C)CCO2,OQFACJPLGJPPIZ-UHFFFAOYSA-N
rxn:2:68597:132172,COC1CCC2(CC1)CC(NCCC#Cc1ccc3c(c1)OCO3)CCO2,NJPCQTQDFHDUAW-UHFFFAOYSA-N
rxn:2:68597:72587,COC1CCC2(CC1)CC(Nc1ccc(CCN3CC(C)CC(C)C3)cc1)CCO2,AFGLTMCYZZZIPR-UHFFFAOYSA-N
rxn:2:68597:73352,COC1CCC2(CC1)CC(Nc1ccccc1CCN1CCCC(C)C1C)CCO2,WFFBMBAIOIUGLH-UHFFFAOYSA-N
rxn:2:68597:74126,COC1CCC2(CC1)CC(Nc1ccccc1CCN1CCC(C)CC1C)CCO2,MCNRURSNZRNCOA-UHFFFAOYSA-N
rxn:2:68597:95802,COC1CCC2(CC1)CC(Nc1ccc(CCN3CCC(C)CC3C)cc1)CCO2,ZMXAAWPUUMKBFV-UHFFFAOYSA-N
rxn:2:68921:161835,COc1cc(C)c2[nH]c(N3CCOCC3)c(C(C)NOC3CCC4CCC43)c2c1,IZUBMYLPUSKJBO-UHFFFAOYSA-N
rxn:2:69268:137630,COc1cc2c(c3c1C(NC(COC1CCCC1)c1ccc4c(c1)OCO4)C[C@@H](C)O3)CCO2,WGGJNXVDCDKKIB-YMTQGWHGSA-N
rxn:2:69718:112596,COc1cc2c(c3c1C(NCc1ccc(COC4CCOCC4)o1)CC(C)O3)CCO2,WMEQNYIHTOYGNF-UHFFFAOYSA-N
rxn:2:69718:68597,COC1CCC2(CC1)CC(NCc1ccc(COC3CCOCC3)o1)CCO2,LDUHDKCTBZIDFN-UHFFFAOYSA-N
rxn:2:69860:103699,COCCC(NC1CCc2c(OC3CCCCC3)cccc21)c1ccc2c(c1)OCCO2,YREPSEAPDZMYIZ-UHFFFAOYSA-N
rxn:2:69860:67851,COCCC(NC1CCC(Cc2ccc3c(c2)CCCS3)CC1)c1ccc2c(c1)OCCO2,JZJQLPFBMDKTLI-UHFFFAOYSA-N
rxn:2:69860:94795,COCCC(NC1CCCC1CN1CCOC2CCCCC21)c1ccc2c(c1)OCCO2,ZWBYCBCINVBART-UHFFFAOYSA-N
rxn:2:70196:128123,CCC1COC(C)CN1CCCC(C)NC1CCN(OC)C1,JCOBXWWURAFQHT-UHFFFAOYSA-N
rxn:2:70723:85527,Cc1ccc(C)c(C(CCN2CCCC(C)C2)NC[C@@H]2CCCC[C@@H]2F)c1,MNTYODCKBNPUDT-NYXJOKGOSA-N
rxn:2:72779:127744,COC[C@@H]1CCCN1CCNC1CCCCC1N1CCCC1CN(C)C,KHSUAYGYEVRIRL-SAOGTBAESA-N
rxn:2:72986:139945,COc1cc(CNC(CCN2CCOCC2)c2ccc3c(c2)CCCC3)cc2c1OCCO2,WROOVSFABDNMNI-UHFFFAOYSA-N
rxn:2:73183:130830,COC1COCCC1NC1c2ccccc2OCC1OCC1CCCO1,RKPSKXHKEHPCAQ-UHFFFAOYSA-N
rxn:2:73958:80114,COc1ccc(C)c2c1SCC(CCNC1CCCc3[nH]nc(C4CCCN4C)c31)C2,QEIPZTOPGOXXAO-UHFFFAOYSA-N
rxn:2:74945:91894,COc1cc(C(C)NOCCC2CCCCN2C2CCCCC2)cc2c1OCO2,NNUVVIKVRDWIKV-UHFFFAOYSA-N
rxn:2:74988:127911,COc1ccc(C(CCN2CCOCC2)NCCOC2CCCCCC2)c(C)c1C,PYSCUEQWMXBPTC-UHFFFAOYSA-N
rxn:2:75604:144170,COCCOC1CCCCCC1NC(C)c1ccc(-c2cccc3c2OCC3)c2c1OCO2,OSABCHARIWMRPV-UHFFFAOYSA-N
rxn:2:76140:153250,Cc1ccc(-c2c(C3CCC3)nn(C)c2NC2CCC(C3CCC(C)(C)CC3)CC2)cc1,DOPRDRVVEGHLIX-UHFFFAOYSA-N
rxn:2:76218:112596,COc1cc2c(c3c1C(NCc1ccc(COC4CCCCC4)o1)CC(C)O3)CCO2,QVOZPSGPQKKBQD-UHFFFAOYSA-N
rxn:2:76218:91227,C[Si](C)(C)C1CCCC(NCc2ccc(COC3CCCCC3)o2)C1,HSDGWQYQAOLXAB-UHFFFAOYSA-N
rxn:2:76532:84790,COc1ccccc1C(CN1CCCCC1)NCCCN1CCC2(CC1)CC(OC)CCO2,ZZEZOLYFQHHTIX-UHFFFAOYSA-N
rxn:2:76532:90553,COC1CCOC2(CCN(CCCNC3CCN4CCc5ccccc5C4C3)CC2)C1,CHDLSHIPOIVHHF-UHFFFAOYSA-N
rxn:2:77928:82358,COCOc1cc2c(cc1C(C)NOCC1CCCCN1C(C)(C)C)CCO2,PUCAFTZORJGKJD-UHFFFAOYSA-N
rxn:2:79333:85656,COc1cc(C)c(C)cc1C(CCSC)NC1CCOCC1OCC1CC1,XSGXGXMLVYUQNX-UHFFFAOYSA-N
rxn:2:79701:68597,COC1CCC2(CC1)CC(NCCC#Cc1ccc(C(C)C)cc1)CCO2,YBTXZYGCPNEVAS-UHFFFAOYSA-N
rxn:2:81394:127911,COc1ccc(C(CCN2CCOCC2)NOC2CCCCO2)c(C)c1C,UPRAGTFXIQXRMW-UHFFFAOYSA-N
rxn:2:81764:138435,CC(CCCN1CCCCC1C)NOCC1CCCN1C,MUHHGCCZKFYISG-UHFFFAOYSA-N
rxn:2:81872:160374,COCCn1c(=O)[nH]c(=O)c2c3c(cnc21)C(NC1(c2ccc4c(c2)OCCCO4)CCOCC1)CCC3,QEPJJDQANLZCRU-UHFFFAOYSA-N
rxn:2:82358:112596,COc1cc2c(c3c1C(NOCC1CCCCN1C(C)(C)C)CC(C)O3)CCO2,IZZTXQYZEHAHJI-UHFFFAOYSA-N
rxn:2:82757:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCC(C)COC1COC1,JMCWXZKMBYUEGU-UHFFFAOYSA-N
rxn:2:82830:112596,COc1cc2c(c3c1C(NOCC1CCN(CC4CCCO4)C1)CC(C)O3)CCO2,RGEVCKAVZSJRSY-UHFFFAOYSA-N
rxn:2:82836:143872,COc1ccc2[nH]c(-c3ccc4c(c3)C(NCCC3CCCN(CC5CSC5)C3)CCO4)cc2c1,NVJTWTPBXNKZIP-UHFFFAOYSA-N
rxn:2:82836:145022,COc1ccc2[nH]c(-c3ccc4c(c3)OCCC4NCCC3CCCN(CC4CSC4)C3)cc2c1,HWQFIFVUQAUSPT-UHFFFAOYSA-N
rxn:2:82836:169886,COc1ccc2oc(-c3ccc4c(c3)CCCC4NCCC3CCCN(CC4CSC4)C3)cc2c1,VQXQPDSZTBTSOC-UHFFFAOYSA-N
rxn:2:82872:84473,COc1cc(C2CC2CCNC2CCC(OCC3CC3)CC2)cc2c1OCO2,YTGWCGXQPAITDK-UHFFFAOYSA-N
rxn:2:84296:120670,CCC(NOCC1CCN(CC2CCCO2)CC1)c1cc2c(cc1OC)OCO2,ICNWESHJRVKBFS-UHFFFAOYSA-N
rxn:2:84339:112596,COc1cc2c(c3c1C(NCCC1CCc4cccc(OC5COC5)c41)CC(C)O3)CCO2,JBWQULQVWWYFJC-UHFFFAOYSA-N
rxn:2:84339:129712,COCC1CCC(NCCC2CCc3cccc(OC4COC4)c32)CO1,XSMAPVIWDJOCTE-UHFFFAOYSA-N
rxn:2:84473:107186,COc1cc(C2CC2CCNC(CCC2CCCCC2)C2CCCC2)cc2c1OCO2,PWGUATPGXWOVSY-UHFFFAOYSA-N
rxn:2:84473:118251,COc1cc(C2CC2CCNC2CCN(CC3CCCCC3)CC2C)cc2c1OCO2,DQKURKMCELDQMY-UHFFFAOYSA-N
rxn:2:84473:126420,COc1cc(C2CC2CCNC(CC2CC2)C2=NCCCC2)cc2c1OCO2,FNCNHBNVAUOFOS-UHFFFAOYSA-N
rxn:2:84473:80114,COc1cc(C2CC2CCNC2CCCc3[nH]nc(C4CCCN4C)c32)cc2c1OCO2,ZIRXDIHUUVXNJY-UHFFFAOYSA-N
rxn:2:84473:82872,COc1cc(C2CC2CCNC2CCC(OCC3CC3)CC2)cc2c1OCO2,YTGWCGXQPAITDK-UHFFFAOYSA-N
rxn:2:84473:95727,COc1cc(C2CC2CCNC2CCCCC2N2CCN(CC3CC3)CC2)cc2c1OCO2,MQWBIQJNQIIIJB-UHFFFAOYSA-N
rxn:2:84595:129456,COc1ccc2c(c1)CCN1CCC(NCCCC3(C4CCOCC4)COC3)CC21,UOOWLIMUNUZYIL-UHFFFAOYSA-N
rxn:2:84925:106977,COCC1CC(NCC(C)c2ccc(OC3CCCCC3)cc2)CCO1,XZKIIQFGOFRERD-UHFFFAOYSA-N
rxn:2:85094:91771,COC1COc2c(C(C)C)cccc2C1NOCC1CCCCN1CC1CCCO1,DXTLDTGULMPPNM-UHFFFAOYSA-N
rxn:2:85625:112596,COc1cc2c(c3c1C(NOCCC(C)(C)c1ccc4c(c1)OCO4)CC(C)O3)CCO2,IQSFMRKNJPBWSQ-UHFFFAOYSA-N
rxn:2:85656:120560,COc1cc(C)c(C)cc1C(CCSC)N[C@H]1COC[C@@H]1OCC1CC1,RMZLCHOXLNEYAK-ZDZADGERSA-N
rxn:2:85656:97194,COc1cc(C)c(C)cc1C(CCSC)NC1CCC(OCC2CCOCC2)CC1,KCJFLDTWDLUUAQ-UHFFFAOYSA-N
rxn:2:85798:108969,CCC1CCCCCN1CCC(C)N[C@H]1CCN(C)[C@H]1C,FGMPDNTYAUINEL-IKJBURDNSA-N
rxn:2:86244:131822,COc1cc2c(cc1OC)C(CNC1CCCC1CCC1=NC(C)(C)CC(C)O1)CCO2,OOMNNMHBIMSTSQ-UHFFFAOYSA-N
rxn:2:86244:136895,COc1cc2c(cc1OC)C(CNC1CCN(CCOC(C)C)CC1)CCO2,KKRZIAUEQUVDAN-UHFFFAOYSA-N
rxn:2:86426:131822,COc1cc2c(cc1OC)C(NC1CCCC1CCC1=NC(C)(C)CC(C)O1)CCO2,JQVGUTZCMJUSPG-UHFFFAOYSA-N
rxn:2:86582:91894,COc1cc(C(C)NCC2(OCC3CCCO3)CCCC2)cc2c1OCO2,JMLQZPGAUPWCAR-UHFFFAOYSA-N
rxn:2:86625:108772,COC(CCNC1CCN(C2CCc3ccccc32)CC1)c1ccc2c(c1)OCCCO2,NIVGDFDIMKJCRX-UHFFFAOYSA-N
rxn:2:86625:122570,COC(CCNC1CC(Cc2noc(C3CCC3)n2)C1)c1ccc2c(c1)OCCCO2,FJLABCUTIFZEOO-UHFFFAOYSA-N
rxn:2:86625:142225,COC(CCNC1CCN(C2CCc3ccccc3C2)CC1)c1ccc2c(c1)OCCCO2,NCNBCCLUEMJFPH-UHFFFAOYSA-N
rxn:2:86625:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCCC(OC)c1ccc2c(c1)OCCCO2,DTFOEKJBMQNDOU-UHFFFAOYSA-N
rxn:2:86746:148876,COc1cc2c(cc1-c1ccc3[nH]c(=O)[nH]c3c1)CCC2NCC1CCC(COC2CCOCC2)O1,PZKCNNFYTCJRFW-UHFFFAOYSA-N
rxn:2:87976:118923,COc1cc(CCC(C)NC2CCC(OC3CCCC3)CC2)cc2c1OCCO2,BOEUFOIMQCABQH-UHFFFAOYSA-N
rxn:2:87976:130400,COc1cc(CCC(C)NC2CCC(OCCN3CCCC3)CC2)cc2c1OCCO2,FNZPKRBCPIRVHS-UHFFFAOYSA-N
rxn:2:87976:82872,COc1cc(CCC(C)NC2CCC(OCC3CC3)CC2)cc2c1OCCO2,UMESQQHBIOSWKZ-UHFFFAOYSA-N
rxn:2:87983:121983,COc1c(C)cc(C)cc1C(CCSC)N[C@H]1COC[C@H]1OCC1CC1,FOKOVPNTDOYPST-NRRUETGQSA-N
rxn:2:88067:151726,COc1c2c(cc3c1C(CC(C)NCCCOC1CCCCC1)N(C)CC3)OCO2,OTSQNWBCMUNXHD-UHFFFAOYSA-N
rxn:2:89497:139945,COc1ccc2c(c1)C(CNC(CCN1CCOCC1)c1ccc3c(c1)CCCC3)CCCO2,QWUVIIFKKLLJPC-UHFFFAOYSA-N
rxn:2:89497:92129,COc1ccc2c(c1)C(CNC(CCN1CCCCC1)c1ccc3c(c1)CCC3)CCCO2,JFEJTVSZWLNBDK-UHFFFAOYSA-N
rxn:2:91392:85527,Cc1ccc(C)c(C(CCN2CCCC(C)C2)NC[C@@H]2CCCC[C@H]2F)c1,MNTYODCKBNPUDT-MAIFHPIBSA-N
rxn:2:91894:100639,COc1cc(C(C)NOC2CCN(CCN3CCOCC3)C2)cc2c1OCO2,HLDXDWBRRDEBBC-UHFFFAOYSA-N
rxn:2:91894:118124,COc1cc(C(C)NOCC2CCCCN2C2CCCCC2)cc2c1OCO2,KTLKBDUAEJKRNW-UHFFFAOYSA-N
rxn:2:91894:120670,COc1cc(C(C)NOCC2CCN(CC3CCCO3)CC2)cc2c1OCO2,DDEJSZNTBQJWOX-UHFFFAOYSA-N
rxn:2:91894:128730,COc1cc(C(C)NCCC2CCCC(OC3CCCCC3)C2)cc2c1OCO2,OBTPMMUSZNEZCS-UHFFFAOYSA-N
rxn:2:92153:76670,Cc1ccc(C)c(C(CSC2CCCCC2)NC2C(C)CCC(C)C2F)c1,JTSGMOVONORSOL-UHFFFAOYSA-N
rxn:2:92456:137838,COC(CNC1CCCc2cc(OCCC3CCCCC3)ccc21)c1ccc2c(c1)OCO2,OURDIYFXRJMLSX-UHFFFAOYSA-N
rxn:2:93175:116637,CN(CCNC1CCN(C2CC2)CC1F)CC1CCCCN1C,JVUUBKXEUQZPIF-UHFFFAOYSA-N
rxn:2:94255:161835,COc1cc(C)c2[nH]c(N3CCOCC3)c(C(C)NOCC3CCOCC3)c2c1,QZMXQTXPMHJVFS-UHFFFAOYSA-N
rxn:2:94769:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCC(C)COC1CCOC1,SJCQHLBYXMGZEY-UHFFFAOYSA-N
rxn:2:97176:151726,COc1c2c(cc3c1C(CC(C)NOCC1CCCCC1)N(C)CC3)OCO2,PBIGFNQMXWIAIX-UHFFFAOYSA-N
rxn:2:97194:121983,COc1c(C)cc(C)cc1C(CCSC)NC1CCC(OCC2CCOCC2)CC1,FUTHLARYGCTTMS-UHFFFAOYSA-N
rxn:2:97231:67851,C[Si]1(C)CCCC(CCNC2CCC(Cc3ccc4c(c3)CCCS4)CC2)CC1,TWIDACBXZFTAIE-UHFFFAOYSA-N
rxn:2:97442:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NC1CCOCC1OCC1CCCCO1,NJFAXEVVNBXFCE-UHFFFAOYSA-N
rxn:2:98519:79873,COC1COc2cc(C(C)C)ccc2C1NCc1cc(COC2CCCCCC2)c(C)o1,BLOHKUVIFHDFTG-UHFFFAOYSA-N
rxn:2:99530:101338,COCCOc1cccc2c1CCCC2NCC(c1ccc2c(c1)OCCCO2)C1COC1,UFDDDQAROXCRTP-UHFFFAOYSA-N
009E3682E6207081_96EDFB2E41E59450_6038_UN,O(C1CNNC1)C(C=CC3=CC2=C(C=C(OC)C=C2)C=C3)=O,RAXCCEJQDQJSGK-UHFFFAOYSA-N
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02C1BFD6C2174F28_BB44301DDB88D99A_6035_DP,N1C4CCC1C=C(COC2=C3C(=C(N)C=C2)C=CC(=C3)Cl)C4,YNOAIPRDCHAPAR-UHFFFAOYSA-N
0543ECF4AEC85F12_E5F7AAF6CD85C5CA_6029_UN,CN(C)C1=CC4=C(C=C1)C=C(N[S](C3=CC=C(OC2=C(C=C(CO)C=C2)F)C=C3)(=O)=O)C=C4,LKHDBOSDVQWYRY-UHFFFAOYSA-N
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15371AFC3CA58035_08BC96B8964E65D0_7022_UN,C1(=CC=C(C=C1)C2CCC2)NC3=CC=C(CO[Si](C)(C)C)C=C3,GBXJCDZNJMHCHS-UHFFFAOYSA-N
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1BD31571EE2616A9_22FAD1AD0720A1B1_6039_UN,O(CC1CC2(CO1)CCOCC2)CCN3C[C@H]([C@@H](C)C3)C,KLWMSVQTPVAJIH-XYPWUTKMSA-N
1C902A40849BC2B9_51E0040AF0B8A937_6026_UN,[S](=O)(=O)(C1=C[NH]C2=C1C=CC(=C2)Br)NCC3=CC(=CC=C3)CN4CCOCC4,KDZBOODOBURSNE-UHFFFAOYSA-N
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rxn:2:100355:76442,CCN1CCC(N(C)CCC(C)N[C@H](COC)C2CCC2)CC1,XVJNIOFQYXAXPH-LRTDYKAYSA-N
rxn:2:101026:91160,CN(C)CCN(C)C1CCC(NOCC2(C)CC2)CC1,MITAZJHCWQAVHB-UHFFFAOYSA-N
rxn:2:101828:122606,COCCC(NC1(CC2CCOCC2)CCCCCC1)c1ccco1,YRVXBUOOFBFOQA-UHFFFAOYSA-N
rxn:2:104479:98788,CCC(CN(C)C1CCN(C)CC1)N[C@@H]1CCC[C@@H]1F,ACBITKDHZQCBQF-PXWJKWRZSA-N
rxn:2:104771:112984,Cc1c(C2C3COCC32)nn(C)c1NC1CC2CCCN2C(C)(C)C1,OSPJXGUBQPVNLV-UHFFFAOYSA-N
rxn:2:104845:95892,COc1cccc(C(CCN2CCOCC2)NCC2(OC)CCOC2)c1,FVOIKDYQOFTZFK-UHFFFAOYSA-N
rxn:2:105660:136189,CCCN(C)C1CCCCC1N[C@@H]1CC[C@H](N(C)C)C1,AGXPERXCFQIAAV-XNIRIUNOSA-N
rxn:2:105660:140601,CCCN(C)C1CCCCC1N[C@H]1CC[C@@H](N(C)C)C1,AGXPERXCFQIAAV-NJINODPHSA-N
rxn:2:105792:128918,COc1ccc2c(c1)C(CCNC(c1ccc3c(c1)CCCO3)C1COCCO1)CCC2,XFOZJHZBENBAOT-UHFFFAOYSA-N
rxn:2:105990:134293,COc1cc(NCC(OC)C2CCOC2)ccc1CCN1CCN(C)CC1,JLUBFCNRTWGLMG-UHFFFAOYSA-N
rxn:2:106277:131105,CC(C)c1nn(C)c(NC2CCN(C)C3CCCCC23)c1C1CCC1,COHHKVPGIGYMBE-UHFFFAOYSA-N
rxn:2:106977:116637,COCC1CC(NCCN(C)CC2CCCCN2C)CCO1,QAZASUXLCRCNHX-UHFFFAOYSA-N
rxn:2:110113:98788,CCC(CN(C)C1CCN(C)CC1)N[C@H]1CCC[C@H]1C,ISEPXSNPKQHDLH-BZEOVNSFSA-N
rxn:2:111636:98788,CCC(CN(C)C1CCN(C)CC1)N[C@H]1CCCC[C@H]1C,WYVKESYDLOEWAO-AGPBCMBSSA-N
rxn:2:112976:117560,CN1CCN(Cc2cccc(C(NO[Si](C)(C)C)C3CCCC3)c2)CC1,DUSZHBZDICZLLV-UHFFFAOYSA-N
rxn:2:113768:80088,COc1ccc(OC)c2c1CCC(C)CC2NC(CC1=NCCO1)c1ccc2c(c1)OCO2,LWTVFJFNBPIEEJ-UHFFFAOYSA-N
rxn:2:114160:128566,COc1ccc(C)cc1C1(CNCC(OC)C2CCOCC2)CCOCC1,SLYIIESIVHNKRN-UHFFFAOYSA-N
rxn:2:116020:166007,COCC(CC1CCOCC1)NC(CN1CCOCC1)c1cc2ccccc2o1,NAXCNJSGLIPGNP-UHFFFAOYSA-N
rxn:2:116440:125584,Cc1cc(C)c(CNC2CCCC(N3CCC(CN(C)C)CC3)C2)[nH]1,DVWPVTSBFVJVQA-UHFFFAOYSA-N
rxn:2:116760:122653,COc1ccccc1C(N[C@H]1CC[Si](C)(C)CC[C@@H]1OC)C1CCCO1,YEUDAMLSDREFTP-FNOBOGDDSA-N
rxn:2:116760:172800,CO[C@H]1CC[Si](C)(C)CC[C@@H]1NC1CCCc2c(C)cc(-c3cccc4c3OCO4)c(C)c21,XAOQNZRMHOLVDH-PFIFLBKHSA-N
rxn:2:117382:123811,Cc1cc(C(CN2CCCCCC2)N[C@H]2C[C@H](N(C)C)C2)c(C)n1C,ZGPQDERKMPXRHP-PTEGZUARSA-N
rxn:2:117603:108398,COC1(CNC(COCC2CCOCC2)c2ccn(C)c2)CCCOCC1,GZGXYKVIXVBKMZ-UHFFFAOYSA-N
rxn:2:117603:95892,COc1cccc(C(CCN2CCOCC2)NCC2(OC)CCCOCC2)c1,YBDGZDMMDLBYBX-UHFFFAOYSA-N
rxn:2:118048:89634,COCC1CCC(NC(CN2CCCOCC2)c2ccc(C)c(C)c2)CO1,DVCZSYNIUPIQNJ-UHFFFAOYSA-N
rxn:2:119716:91160,CN(C)CCN(C)C1CCC(NCC2(S(=O)(=O)C3CCCC3)CC2)CC1,OZXUWFAGQOASEA-UHFFFAOYSA-N
rxn:2:122103:95892,COc1cccc(C(CCN2CCOCC2)NCCC2(OC)COC2)c1,FTYXWYPLLRBMOT-UHFFFAOYSA-N
rxn:2:123028:128918,COC1CC(CCNC(c2ccc3c(c2)CCCO3)C2COCCO2)C1,KPRLNVMNSGAWIK-UHFFFAOYSA-N
rxn:2:123811:132798,Cc1cc(C(CN2CCCCCC2)N[C@H]2C[C@@H](N(C)C)C2)c(C)n1C,ZGPQDERKMPXRHP-PMSBKCLSSA-N
rxn:2:124034:127911,COc1ccc(C(CCN2CCOCC2)N[C@@H]2CCCC[C@H](OC)C2)c(C)c1C,FTPHACLTNMLHMR-VXVSGHKGSA-N
rxn:2:124317:108419,Cc1ccc(NCC2CCCCN2C2CCCCC2)cc1C#C[Si](C)(C)C,HUHOYMVYFQBLQQ-UHFFFAOYSA-N
rxn:2:124324:127911,COc1ccc(C(CCN2CCOCC2)N[C@H]2CCC[C@H](OC)C2)c(C)c1C,LHRCOJONBUXENM-ZDOMSUIMSA-N
rxn:2:124378:149145,COc1ccc(C(CCN2CCCCC2)NCC2COCCOC2)c2ccccc12,MKPYNPAVWGMDQM-UHFFFAOYSA-N
rxn:2:126937:68415,COCC1COCCC1NCC(OC1CCC(C)CC1)c1ccco1,MZZQNPGHCBDXPM-UHFFFAOYSA-N
rxn:2:128490:88327,Cc1nn(C2CCCN(C)C2)c(NC2CCSC(C)(C)C2)c1C1CCC1,NPBMOXVEWURKCP-UHFFFAOYSA-N
rxn:2:128566:114160,COc1ccc(C)cc1C1(CNCC(OC)C2CCOCC2)CCOCC1,SLYIIESIVHNKRN-UHFFFAOYSA-N
rxn:2:128566:132988,COc1ccc(C)cc1C1(CNC2CCCC(N(C)C)CC2)CCOCC1,PZHQOEGZVQVBLP-UHFFFAOYSA-N
rxn:2:129712:133380,COCC1CCC(NCCC2CC2c2cccc(N3CCCCC3)c2)CO1,BPOKGHKVSMWXQU-UHFFFAOYSA-N
rxn:2:130539:141384,CCN(CC)CC1(NC2CCCC(N(C)C)C2)CCCC1,HHFHXTDUBHHSQU-UHFFFAOYSA-N
rxn:2:130782:68415,COCC1COCCC1NCCC1COC2(CCC2)CO1,KNEQREFGDGPKLK-UHFFFAOYSA-N
rxn:2:133032:140601,CN1CCC(CN(C)CC2CCC(N[C@H]3CC[C@@H](N(C)C)C3)CC2)CC1,LHCQFMRCXSFGGC-WTXPMHKTSA-N
rxn:2:138252:136189,CCN(C)C1CCCCCC1N[C@@H]1CC[C@H](N(C)C)C1,LIEBFFOMTBIPOQ-XNIRIUNOSA-N
rxn:2:138252:140601,CCN(C)C1CCCCCC1N[C@H]1CC[C@@H](N(C)C)C1,LIEBFFOMTBIPOQ-NJINODPHSA-N
rxn:2:138372:98744,CCCC1(CN(C)C)CCC(N[C@@H](COC)C2CC2)CC1,ZIWPSRKPLVJCON-ADKAHSJRSA-N
rxn:2:139785:112995,Cc1nc(N2CCCC2)ncc1C(CCN(C)C)NOC1CCCC2CCC21,CPHUCMTXXKZRTP-UHFFFAOYSA-N
rxn:2:139945:140524,COc1cc2c(cc1NC(CCN1CCOCC1)c1ccc3c(c1)CCCC3)OCCCO2,PECCPGKCCCOIOH-UHFFFAOYSA-N
rxn:2:140723:132036,COc1ccc2c(c1)C(NC(CCN1CCOCC1)c1ccc3c(c1)OCCO3)CCCO2,NDWGNCQNFGBLNP-UHFFFAOYSA-N
rxn:2:140844:114160,COc1ccc(C)c2c1C(C)CC2CCNCC(OC)C1CCOCC1,SHFOKYSOCKIUPV-UHFFFAOYSA-N
rxn:2:66436:98744,CCCC1(CN(C)C)CCC(N[C@H]2CCCC[C@H](OC)C2)CC1,AXIIKQDKLOLLDD-NUVZVAJJSA-N
rxn:2:67017:85671,Cc1nc(NC2CCN(C)C23CCCC3)c(N(C)C2CCCCC2C)[nH]1,PYLYAWSVTOYWSO-UHFFFAOYSA-N
rxn:2:67818:69184,Cc1ccc(SCC2CCCC2)c(NC2CC([Si](C)(C)C)C23CCC3)c1,XYRWYFCIEWTCAK-UHFFFAOYSA-N
rxn:2:67851:122103,COC1(CCNC2CCC(Cc3ccc4c(c3)CCCS4)CC2)COC1,AJSUEAVAODMORB-UHFFFAOYSA-N
rxn:2:68098:74555,CN1CCC(N(C)CC2CCC(N[C@]3(C)C[C@H](N(C)C)C3)CC2)C1,FBYURLXVIDAJBT-DXTJYYCRSA-N
rxn:2:68125:68597,COC1CCC2(CC1)CC(Nc1cc(C3CC3)cc(C3CC3)c1)CCO2,KPVMPLNYZLOMHN-UHFFFAOYSA-N
rxn:2:68597:167431,COC1CCC2(CC1)CC(Nc1nc(C)c(-c3ccc4c(c3)OCCCO4)o1)CCO2,RGLAVIDPCIPXNC-UHFFFAOYSA-N
rxn:2:69020:158752,COc1ccc(C(N[C@H]2COC3(CCOCC3)[C@@H]2OC)C2CCCO2)c2ccccc12,PHCJHKFGQDSRAP-XTKMRXRUSA-N
rxn:2:69305:80088,COc1cc(CCNC(CC2=NCCO2)c2ccc3c(c2)OCO3)c(OC)c2c1CCCC2,ODLXPXCXQJQRDC-UHFFFAOYSA-N
rxn:2:69471:92796,COC1CC2(CC(NCCC3CC3c3cccc4c3OCO4)CCO2)C1,HUTCVHWVALHZSE-UHFFFAOYSA-N
rxn:2:69718:114160,COC(CNCc1ccc(COC2CCOCC2)o1)C1CCOCC1,UBVVHFLPNIQYIM-UHFFFAOYSA-N
rxn:2:69720:70322,COc1cc(C(C)NOCCCN2CCOCC2)ccc1CN1CCOCC1,VCQADLAXRKWLKE-UHFFFAOYSA-N
rxn:2:70366:98788,CCC(CN(C)C1CCN(C)CC1)N[C@@H]1CCCC[C@@H]1C,WYVKESYDLOEWAO-NANQTSIFSA-N
rxn:2:70850:74555,CN1CCCC(CN(C)CC2CCC(N[C@]3(C)C[C@H](N(C)C)C3)CC2)C1,ZHGCWDDPWYSXFS-KWVXMBPFSA-N
rxn:2:71865:94145,CCCC1(C)CCC(NC[C@@H]2CCCC[C@@H]2N(C)C)CC1,NRAHTMNVQHFVSK-BMHOQUIDSA-N
rxn:2:72222:105024,CC[C@@H](CN(C)C)NC1CCC(CN(C)C2CCCCC2)CC1,UQABIOTUGUWDAS-XBMUEBEBSA-N
rxn:2:72541:93684,Cc1ccc(CN2CCC(NOCC3OCCOC3(C)C)CC2C)cc1,SMJJZKDIMNWHDB-UHFFFAOYSA-N
rxn:2:73958:79656,COc1ccc(C)c2c1SCC(CCNC1CCCC3ON(C)C(c4ccccc4)C13)C2,FCICLMCXSQROEN-UHFFFAOYSA-N
rxn:2:74555:81613,CN(C)[C@H]1C[C@@](C)(NC2CCC(C)(N3CCCC3)CC2)C1,YYIGRJYOYYFBKH-ZTOOSOLZSA-N
rxn:2:74680:80088,COc1ccc(OC)c2c1CC(NC(CC1=NCCO1)c1ccc3c(c1)OCO3)CCS2,MLRFOTUIFBAFCY-UHFFFAOYSA-N
rxn:2:75881:121694,CN(C)CCN1CCCC1CNc1ccc(OCC2CCOCC2)c(C2CC2)c1,LUQBIPHPWDEEHI-UHFFFAOYSA-N
rxn:2:75881:130975,CN1CCCCC1CNc1ccc(OCC2CCOCC2)c(C2CC2)c1,LBWAAHWMOGGIMZ-UHFFFAOYSA-N
rxn:2:75881:132559,CN1CCC(N2CCC(Nc3ccc(OCC4CCOCC4)c(C4CC4)c3)CC2)CC1,ZTDIMWQBVCWLSP-UHFFFAOYSA-N
rxn:2:76140:147083,Cc1ccc(-n2nc(C)c(C3CCC3)c2NC2CCC(C3CCC(C)(C)CC3)CC2)cc1,OACXELPQLDFTRA-UHFFFAOYSA-N
rxn:2:78433:108619,CN(C)[C@H]1CC[C@H](NC2CCC(C)(N3CCC3)CC2)C1,SYMFFNXIGOXVMZ-YZUHTNEWSA-N
rxn:2:78620:119123,COc1ccc(C(CCN2CCCCC2)NCC2(OC)COCCOC2)cc1,NRCSBXQVBKGLKQ-UHFFFAOYSA-N
rxn:2:78620:121789,COc1ccc(C(CN2CCC(C)CC2)NCC2(OC)COCCOC2)cc1,CNBGHMKYDJTURD-UHFFFAOYSA-N
rxn:2:78620:135617,COC1(CNC(c2ccc(CN3CCOCC3)cc2)C2CC2)COCCOC1,JDZZXUYFRZOKCH-UHFFFAOYSA-N
rxn:2:78620:76031,COc1ccc(C(C)NCC2(OC)COCCOC2)cc1COC1CCC1,GJXLQSZIGUFWAO-UHFFFAOYSA-N
rxn:2:79848:98744,CCCC1(CN(C)C)CCC(N[C@H]2CCCC[C@@H]2SC)CC1,ARQYGPCWFVJUFU-YBXZHIRMSA-N
rxn:2:80360:121694,CC[C@H](NCC1CCCN1CCN(C)C)C1CCCC1,CIUPAEQAZGPCBL-DJNXLDHESA-N
rxn:2:80641:127911,COc1ccc(C(CCN2CCOCC2)N[C@@H]2CCC[C@H](OC)C2)c(C)c1C,LHRCOJONBUXENM-MFCMXAAESA-N
rxn:2:80978:114960,COc1ccccc1CC(CC1CCCO1)NCC1C(OC)C12CCOCC2,RSCGLOSBOVEVTE-UHFFFAOYSA-N
rxn:2:80978:122629,COc1ccc(C(C)NCC2C(OC)C23CCOCC3)cc1CN1CCOCC1,QOZJSOMPJFAWML-UHFFFAOYSA-N
rxn:2:80978:158752,COc1ccc(C(NCC2C(OC)C23CCOCC3)C2CCCO2)c2ccccc12,LOLYTPRSEIVPNK-UHFFFAOYSA-N
rxn:2:81189:162687,COc1ccc2ccccc2c1C(CN1CCC(C)CC1)NCC(OC)C1CCCO1,XTJGEAXFBSHAES-UHFFFAOYSA-N
rxn:2:81189:76393,COc1ccc(C)cc1C(CN1CCCC(C)C1)NCC(OC)C1CCCO1,OMEAMDADFOZBRQ-UHFFFAOYSA-N
rxn:2:81213:105331,Cc1c(CSC2CCCCC2)cccc1NC1CCC([Si](C)(C)C)CC1,DLMYWQCCNFZVAP-UHFFFAOYSA-N
rxn:2:81281:105660,CCCN(C)C1CCCCC1NC1(C)CC(N(C)C)C1,XJSXPLYPOOJIQW-UHFFFAOYSA-N
rxn:2:81702:98744,CCCC1(CN(C)C)CCC(N[C@@H]2CCCCC[C@@H]2C)CC1,HWBUEVMMNCWGMP-LHQJTOJGSA-N
rxn:2:82188:95529,COCc1ccc(C2CC2CNC2CCOCC2CN2CCCCC2)o1,SPPWQJCFGOJOEM-UHFFFAOYSA-N
rxn:2:83222:95069,Cc1nn(C)c(NC2CCC3(CC2)COc2ccccc23)c1CN1CCC(C)(C)CC1,QTCIXNPSAPMYRW-UHFFFAOYSA-N
rxn:2:83242:102597,CCC(C#CN1CCCCC1)N[C@H]1CCCC[C@H]1N(C)C,RAUBDBRMQDVBOW-UQJFVLDMSA-N
rxn:2:83242:106465,CCC(C#CN1CCCCC1)N[C@H]1CCC[C@@H]1N(C)C,HZUJVOSOXOOQNQ-BSOSBYQFSA-N
rxn:2:83242:110052,CCC(C#CN1CCCCC1)N[C@@H]1CCC[C@H]1N(C)C,HZUJVOSOXOOQNQ-YJEKIOLLSA-N
rxn:2:83242:113490,CCC(C#CN1CCCCC1)N[C@H]1CCC[C@H]1N(C)C,HZUJVOSOXOOQNQ-LRUHZDSUSA-N
rxn:2:83242:135101,CCC(C#CN1CCCCC1)N[C@H]1CCCC[C@@H]1N(C)C,RAUBDBRMQDVBOW-FQECFTEESA-N
rxn:2:83242:83292,CCC(C#CN1CCCCC1)N[C@@H]1CCCC[C@@H]1N(C)C,RAUBDBRMQDVBOW-RWZMTBSZSA-N
rxn:2:83242:85988,CCC(C#CN1CCCCC1)N[C@@H]1CCCC[C@H]1N(C)C,RAUBDBRMQDVBOW-UKKPGEIXSA-N
rxn:2:84141:135540,CN1C[C@@H]2CCCC(N[C@@]34C[C@@H]5C[C@@H](C[C@@H](C5)O3)C4)[C@@H]2C1,VZBKYIBCKXGUQR-CVTNTJHJSA-N
rxn:2:84141:68333,CN1CCC(N[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)O2)C3)C2CCC21,BTTOIEPBFOWWAB-ALSZTSEJSA-N
rxn:2:84141:76195,CN1CC2CCCC(N[C@@]34C[C@@H]5C[C@@H](C[C@@H](C5)O3)C4)C2C1,VZBKYIBCKXGUQR-BILBPJPDSA-N
rxn:2:84685:131105,CC(C)c1c(C2CCC2)nn(C)c1NC1CCN(C)C2CCCCC12,OVSAZHCXGKCXGN-UHFFFAOYSA-N
rxn:2:85625:66885,CC(C)(CCONC1CCCCC1N1CCCOCC1)c1ccc2c(c1)OCO2,LLOVZGBKPVIGOY-UHFFFAOYSA-N
rxn:2:85625:78433,CC(C)(CCONC1CCC(C)(N2CCC2)CC1)c1ccc2c(c1)OCO2,ZXLZVVMUQXQJPR-UHFFFAOYSA-N
rxn:2:85671:128911,CN(C)C[C@@]1(C)CCC[C@@H]1NC1CCN(C)C12CCCC2,CCXOKAOBAWXHCR-RPCGPGEBSA-N
rxn:2:85852:130156,CSCCN1CCC(NC2CCOCC2N(C)C)CC1,HGAFWDZTGODXGJ-UHFFFAOYSA-N
rxn:2:85963:121923,COC(CNC(C)c1ccccc1SC1CCOCC1)C1CCC(C)O1,YJSMYHQNRLXRKQ-UHFFFAOYSA-N
rxn:2:86436:138252,CCN(C)C1CCCCCC1N[C@@H]1C[C@@H](C)CC(C)(C)C1,FXZHTIIVXXKMFP-MRLCAUJQSA-N
rxn:2:86783:69864,COc1c(C#C[Si](C)(C)C)cccc1NC1CCCCC12CCC1CC1CO2,OUDHSPAIRIXPHO-UHFFFAOYSA-N
rxn:2:87026:125438,Cc1nn(C2CCCN(C)C2)c(NC2CC(C3CCC3)C2)c1C1CC1,YMQPWNYKDWNVES-UHFFFAOYSA-N
rxn:2:87026:88327,Cc1nn(C2CCCN(C)C2)c(NC2CCSC(C)(C)C2)c1C1CC1,VLFONTUMHVXKOZ-UHFFFAOYSA-N
rxn:2:87038:69184,COc1c(NC2CC([Si](C)(C)C)C23CCC3)cccc1C1(OC)CCOC1,ZBWSPJSCUAGRPN-UHFFFAOYSA-N
rxn:2:87956:68597,COC1CCC2(CC1)CC(Nc1ccc(C3CC3)c(C3CC3)c1)CCO2,HKONBWUQYKJPNR-UHFFFAOYSA-N
rxn:2:88914:102181,Cc1ccc(-n2nc(C)c(C)c2NC2CCC(C3(C4CCOCC4)COC3)CC2)cc1,GABYYYDWYDCYMA-UHFFFAOYSA-N
rxn:2:89876:149145,COc1ccc(C(CCN2CCCCC2)NOCCC2CCCO2)c2ccccc12,QIDLDXVUICXBJT-UHFFFAOYSA-N
rxn:2:91323:156149,COc1cc2c(cc1-c1ccc3ccn(C)c3c1)CCC2NCC1COCCOCCOCCOCCO1,GZZQCKLHJMFJRK-UHFFFAOYSA-N
rxn:2:91323:167147,COc1ccc(C)cc1-c1ccc2c(c1)CCC2NCC1COCCOCCOCCOCCO1,UFRPYRNBLBDHOD-UHFFFAOYSA-N
rxn:2:91323:169708,COc1cccc(-c2cccc3c2CCC3)c1C(C)NCC1COCCOCCOCCOCCO1,NFFKYCOLPRRBSH-UHFFFAOYSA-N
rxn:2:91323:170614,COc1ccc2ccccc2c1-c1cccc2c1C(NCC1COCCOCCOCCOCCO1)CO2,FOONPFHGHVBRHF-UHFFFAOYSA-N
rxn:2:91323:171173,COc1c(-c2cccc3c2CCCC3)cccc1C(C)NCC1COCCOCCOCCOCCO1,FJRUERDNTBWART-UHFFFAOYSA-N
rxn:2:91323:171491,COc1c(-c2cccc3c2CCC3)cccc1C(C)NCC1COCCOCCOCCOCCO1,WUHVMJRVFYCKGA-UHFFFAOYSA-N
rxn:2:91323:172132,COc1ccc2cc(-c3cccc4c3CCC4NCC3COCCOCCOCCOCCO3)ccc2c1,QBOMNRNUHFUQOU-UHFFFAOYSA-N
rxn:2:91323:172726,COc1ccc2[nH]c(-c3cccc4c3CCCC4NCC3COCCOCCOCCOCCO3)cc2c1,CIXJTSXXELZHKW-UHFFFAOYSA-N
rxn:2:92652:110292,CCC(CN(C)C1CCCN(C)C1)N[C@H]1CCC[C@@H]1C,YUOLJCWFJPZJTN-OTBWCIGPSA-N
rxn:2:92652:86839,CC(CCN(C)C1CCN(C)CC1)N[C@H]1CCC[C@@H]1C,UBVSBGCAYIJVRE-AYWPPYMVSA-N
rxn:2:92652:98744,CCCC1(CN(C)C)CCC(N[C@H]2CCC[C@@H]2C)CC1,APUJAXJAJSNZMY-NALMEZQBSA-N
rxn:2:92709:98788,CCC(CN(C)C1CCN(C)CC1)N[C@H]1CCCC[C@@H]1C,WYVKESYDLOEWAO-SPQDMEGHSA-N
rxn:2:92966:98788,CCC(CN(C)C1CCN(C)CC1)N[C@@H]1CCC[C@@H]1C,ISEPXSNPKQHDLH-XJIUDMAQSA-N
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E2867C2B2BD32160_DA53A76101871352_6035_UN,C[C@]45CC[C@H]2[C@@H](CC=C3C[C@@H](OC1=CC(=C(C=C1)Br)Cl)CC[C@]23C)[C@@H]4CC=C5C6=CN=CC=C6,HRHFJFWSVZVUFC-GFDXUBCRSA-N
E31F5EEDACFCBDBE_EF127F2D2BE714BF_6029_UN,N(C(C(F)(F)F)C13CC2CC(CC(C1)C2)C3)[S](C4=C[NH]C5=CC=CC(=C45)F)(=O)=O,GRIXVCUHJGOOHI-UHFFFAOYSA-N
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E6A5934714028374_B158BD9859EEC572_6029_UN,C1N(CCC2(C1)C4CC3CC(CC2C3)C4)[S](C5=CC(=CC(=C5)CCl)Cl)(=O)=O,GTLMMGBPPLGDME-UHFFFAOYSA-N
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EC03E81356433069_5CBF6FFB0B5F65F4_6041_UN,CN1C(=O)OC2=C1C=CC(=C2)NC3(CC3)C4=CC5=C(C=C4)OCCO5,ABBXEMCJPNBISQ-UHFFFAOYSA-N
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rxn:1:31657:56084,COC1(c2cn(CC3CC3c3cccc([Si](C)(C)C)c3)nn2)CCC2(CC1)OCCO2,JDEXBHJAPPMLEG-UHFFFAOYSA-N
rxn:2:100415:115706,COCC12CC(CNC3CCN(C)C3Cc3cccc4c3OCO4)(CO1)C2,NVDHSWHUZJKXRR-UHFFFAOYSA-N
rxn:2:100783:121694,CCC[C@H](NCC1CCCN1CCN(C)C)C1CCCC1,OEPAKWLGICBRMF-ZVAWYAOSSA-N
rxn:2:101066:67074,Cc1cccc(N(C)CC2CCCCCC2NC[C@@H]2C[C@H]2C(C)(F)F)c1,ZOJHNYLMCVWNEP-JLMIFGBASA-N
rxn:2:101581:111134,CCC[C@@H](NC1C(F)(F)CCCCC12CCC2)c1cc(C)c(C)cc1C,YUWHCGJGLRJIMV-VQCQRNETSA-N
rxn:2:102533:81230,Cc1cccc(SC2CCC(NCCC34CCCCC3C4(F)F)C2C)c1,DFPUHWBTKLJLBC-UHFFFAOYSA-N
rxn:2:103605:134252,Cc1ccc(C(CCN(C)C)N[C@H]2CC[C@H](COCC3CC3)CC2)o1,SIHJQIBYWZTKEK-ORXZLVCASA-N
rxn:2:105469:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2Nc1ccc(C2CC2)c2c1CCO2,FWIPHGKDOAFIDT-UHFFFAOYSA-N
rxn:2:106399:104788,CN(C)CCN1CCCC(NOC2CCCCC(F)(F)C2)c2ccccc21,VZRMJWSUQQZRMT-UHFFFAOYSA-N
rxn:2:106977:133380,COCC1CC(NCCC2CC2c2cccc(N3CCCCC3)c2)CCO1,WUNZVNHQSWMDFR-UHFFFAOYSA-N
rxn:2:107040:107164,COc1ccc2c(c1)OC1(CCCCC1)CC2NCC1CC1c1ccc2c(c1)OCCCO2,VNHROQSBRGFRBR-UHFFFAOYSA-N
rxn:2:107040:112596,COc1cc2c(c3c1C(NCC1CC1c1ccc4c(c1)OCCCO4)CC(C)O3)CCO2,OCKDMZWBYPZGSX-UHFFFAOYSA-N
rxn:2:107040:126348,COc1ccc2c(c1)OC1(CCCC1)CC2NCC1CC1c1ccc2c(c1)OCCCO2,WGJBPGDWMYVHTN-UHFFFAOYSA-N
rxn:2:107040:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCC1CC1c1ccc2c(c1)OCCCO2,BOKMEGKJHMJAMN-UHFFFAOYSA-N
rxn:2:107164:110748,COc1ccc2c(c1)OC1(CCCCC1)CC2NCCC1CC1c1ccc2c(c1)OCO2,NKRPSQUHDJDMHV-UHFFFAOYSA-N
rxn:2:109471:147636,COc1cccc2c1OCCC(CN1CCOCC1)C2Nc1c2c(cc3c1OCC3)CCO2,LGUAPMACVZTENT-UHFFFAOYSA-N
rxn:2:110611:114351,COC12CCC(CNC3CCC[C@H]4ON(C)[C@@H](Cc5ccccc5)[C@@H]34)(CC1)C2,GHDFFUDELFPSCN-IFZMSGPXSA-N
rxn:2:110748:107164,COc1ccc2c(c1)OC1(CCCCC1)CC2NCCC1CC1c1ccc2c(c1)OCO2,NKRPSQUHDJDMHV-UHFFFAOYSA-N
rxn:2:111756:106977,COCC1CC(NC(COC2CCOCC2)c2ccc(C)c(C)c2)CCO1,AZLWIDUWPLPSMQ-UHFFFAOYSA-N
rxn:2:111756:129712,COCC1CCC(NC(COC2CCOCC2)c2ccc(C)c(C)c2)CO1,NDFIZSHMYHWHAJ-UHFFFAOYSA-N
rxn:2:111836:127077,COCC12COC(CNC3CCN(c4ccc5c(c4)OCO5)CC3)(C1)C2,BAUWJDZDMCBVBS-UHFFFAOYSA-N
rxn:2:113147:107973,COc1cc2c(cc1OC)C(NC(C)(C)C1(c3ccc4c(c3)OCCO4)COC1)CC(C)(C)O2,JVZQZUYXNWKSOX-UHFFFAOYSA-N
rxn:2:113147:88818,COCOCC1CCCC1NC(C)(C)C1(c2ccc3c(c2)OCCO3)COC1,PXHJWLBRNWSDDT-UHFFFAOYSA-N
rxn:2:114029:74728,Cc1cccc(CN2CCCC(CCC(C)N[C@H]3CC[C@H](F)CC3)C2)c1,LBDFMWDACXGJQH-RLIJWGCFSA-N
rxn:2:114351:127077,COCC12COC(CNC3CCC[C@H]4ON(C)[C@@H](Cc5ccccc5)[C@@H]34)(C1)C2,MUGXJSOWOOYJSA-OLTYMGONSA-N
rxn:2:114528:114351,CN1O[C@@H]2CCCC(NCC34CCC(F)(CC3)C4)[C@@H]2[C@@H]1Cc1ccccc1,NEAKOODTRZMCSZ-OLTYMGONSA-N
rxn:2:115706:127077,COCC12COC(CNC3CCN(C)C3Cc3cccc4c3OCO4)(C1)C2,BXOIIBRXFIUPSL-UHFFFAOYSA-N
rxn:2:118048:131822,COCC1CCC(NC2CCCC2CCC2=NC(C)(C)CC(C)O2)CO1,BYCKUZTZFDWOBK-UHFFFAOYSA-N
rxn:2:118350:119652,CN1CCC(c2nc(C3CCC(NCCCC4COC4)CC3)cs2)C1,WMVWZQXZWFRQGB-UHFFFAOYSA-N
rxn:2:119541:143085,CC1=NC(Nc2nnc(C3C4CC5CC(C4)CC3C5)n2C)c2cc3c(cc2C1=O)OCO3,QLTONFLJYLWZSJ-UHFFFAOYSA-N
rxn:2:119542:114351,CN1O[C@@H]2CCCC(NCC34CC5CC(F)(CC(F)(C5)C3)C4)[C@@H]2[C@@H]1Cc1ccccc1,JGVIJIHNDFKYKL-LGCBCKGOSA-N
rxn:2:121465:132617,COCC(NCC1CCCCN1CC1CC1)c1ccc2c(c1)OCCO2,LZTFHPCFSLLBCT-UHFFFAOYSA-N
rxn:2:121465:139586,COCC(NC1CCN(CCC2CCCCC2)C(C)C1)c1ccc2c(c1)OCCO2,NQYIWFDVGJSZIU-UHFFFAOYSA-N
rxn:2:121465:67851,COCC(NC1CCC(Cc2ccc3c(c2)CCCS3)CC1)c1ccc2c(c1)OCCO2,PSCZLEWPLVYEPJ-UHFFFAOYSA-N
rxn:2:123096:130986,COCCOC1COCCC1NC(CCSC)c1ccc2c(c1)CCCO2,MLHLKFDRNZPDOL-UHFFFAOYSA-N
rxn:2:123710:80298,Cc1c2c(nn1COCC[Si](C)(C)C)C(Nc1ccc3c(c1)OCCOCCO3)CC2,KJQSEAMPIHUWOA-UHFFFAOYSA-N
rxn:2:126937:129712,COCC1CCC(NCC(OC2CCC(C)CC2)c2ccco2)CO1,VOTJTQJGIZPCLW-UHFFFAOYSA-N
rxn:2:127077:114351,COCC12COC(CNC3CCC[C@H]4ON(C)[C@@H](Cc5ccccc5)[C@@H]34)(C1)C2,MUGXJSOWOOYJSA-OLTYMGONSA-N
rxn:2:127077:115706,COCC12COC(CNC3CCN(C)C3Cc3cccc4c3OCO4)(C1)C2,BXOIIBRXFIUPSL-UHFFFAOYSA-N
rxn:2:127131:139792,Cc1ccnc(OC2CCC(NCCN3CCC[C@H](N(C)C)C3)CC2)c1,FHMUARXLBOQEOS-GPJFCIFZSA-N
rxn:2:127242:97097,Cc1cccc(CN2CCCC(NCC34CCCCC3C4(F)F)C2(C)C)c1,ZTSRXUKJFTVCSZ-UHFFFAOYSA-N
rxn:2:128537:70424,CN(c1ccc2c(c1)OCO2)C1CCC(NCC23CC(C2)C3(F)F)CC1,UXGBHEVPXXDZCK-UHFFFAOYSA-N
rxn:2:128590:79873,COC1COc2cc(C(C)C)ccc2C1NC1CCCCC1OCC1CCCO1,NSQITUFDFHQYMJ-UHFFFAOYSA-N
rxn:2:129526:140524,COc1cc2c(cc1NC(C)CCc1c3c(cc4c1OCCC4)OCCC3)OCCCO2,CMVYXJQWQMEOKW-UHFFFAOYSA-N
rxn:2:130191:94533,CCN1CCN(CC(NCSC2CCCCC2)c2ccn(C)c2)CC1,XTYWIFAFFKCVHB-UHFFFAOYSA-N
rxn:2:130400:130569,CON(C)C(CNC1CCC(OCCN2CCCC2)CC1)c1ccc(C)o1,RAHLEVSKJSUIFI-UHFFFAOYSA-N
rxn:2:131726:106977,COCC1CC(NCC(OC2CCC(C)CC2)c2cccc(C)c2)CCO1,DAOAWMVZNKTEIR-UHFFFAOYSA-N
rxn:2:132447:125079,Cc1nc(C)c(C(CCN(C)C)NC2CCC(OCC3CC3)CC2)s1,SRXWOUDWBSUPRS-UHFFFAOYSA-N
rxn:2:133061:143085,CC1=NC(NCC2COC(c3ccc(C)cc3C)CN2C)c2cc3c(cc2C1=O)OCO3,HOYLKXRBSYIFRV-UHFFFAOYSA-N
rxn:2:133347:132617,C[Si](C)(C)c1ccc(C#CCCNCC2CCCCN2CC2CC2)cc1,SHENTWSTKOFMSC-UHFFFAOYSA-N
rxn:2:133347:99252,C[Si](C)(C)c1ccc(C#CCCNC2CC3(CCC4(CC4)CC3)C2)cc1,SFNBOGUILJBMBS-UHFFFAOYSA-N
rxn:2:134346:107973,COc1cc2c(cc1OC)C(NC(C)(C)C1(c3ccc4c(c3)CCO4)COC1)CC(C)(C)O2,LGNIHZARERHHAE-UHFFFAOYSA-N
rxn:2:135100:140601,CCCN1C(CN[C@H]2CC[C@@H](N(C)C)C2)CCCC1C(C)C,NHLBVBKXGRECIA-FKAKGIQBSA-N
rxn:2:135305:111134,CCCC[C@@H](NC1C(F)(F)CCCCC12CCC2)c1cccc(C)c1C,SCXRCLUHQSYFPA-VQCQRNETSA-N
rxn:2:135449:127670,CN(CCc1cc[nH]c1)CC1CCC(NC23COCC(F)(C2)C3)CC1,PKZXRLHJWGERNO-UHFFFAOYSA-N
rxn:2:135990:82855,Cc1cc(C)c(CCC2CCCCC2N[C@H]2[C@@H]3CCC(F)(F)[C@@H]32)c(C)c1,FFUVPUQFUVMXAF-UZWFMWGLSA-N
rxn:2:139343:79577,Cc1cccc(C(CCN2CCCC(C)C2)NC[C@H]2CC[C@@H](F)CC2)c1,AIJZAPYJILUZMU-NJKKLVSKSA-N
rxn:2:139785:115335,Cc1ccc(CC(CCC2CCCC2)NOC2CCCC3CCC32)cc1C,MXDJLEYXKBBIRG-UHFFFAOYSA-N
rxn:2:139785:117451,Cc1nn(C)cc1C(CN1CCOCC1)NOC1CCCC2CCC21,LMJFPHONXUCNLX-UHFFFAOYSA-N
rxn:2:140524:129526,COc1cc2c(cc1NC(C)CCc1c3c(cc4c1OCCC4)OCCC3)OCCCO2,CMVYXJQWQMEOKW-UHFFFAOYSA-N
rxn:2:159168:143085,CC1=NC(Nc2cc(C3C4CC5CC(C4)CC3C5)cc(=O)[nH]2)c2cc3c(cc2C1=O)OCO3,XQOARESBDJAPRP-UHFFFAOYSA-N
rxn:2:65833:103853,CC(CCCN1CCCC1C1CCCC1)NCCN1CCC(N(C)C)C1,UAZDNOZYCAWBRM-UHFFFAOYSA-N
rxn:2:65833:124326,CC(CCCN1CCCC1C1CCCC1)NC[C@H]1COCCN1C,NUDPHLGJCYQNEC-SYYJFZTOSA-N
rxn:2:66007:83630,CC(CCOCC1CCOC1)NCC[C@H]1COCCN1C,RUCKOVVVKUFWAA-GPANFISMSA-N
rxn:2:66136:77349,Cc1ccc(C)c(C(COC2CCC2)NOC[C@@H]2[C@@H]3CCC#CCC[C@@H]32)c1,KPFLZCPFDJIFHP-AKGWDQHNSA-N
rxn:2:66191:68597,COC1CCC2(CC1)CC(NCCC#Cc1ccc3c(c1)OCCCO3)CCO2,ZZXZFKPXILOBJD-UHFFFAOYSA-N
rxn:2:67074:80470,Cc1cccc(N(C)CC2CCCCCC2NC[C@]23COC[C@H]2C3(F)F)c1,MRPLUVAAAYSBQH-HXJFWZBSSA-N
rxn:2:67474:114351,CCC1C(F)(F)C12CCC(NC1CCC[C@H]3ON(C)[C@@H](Cc4ccccc4)[C@@H]13)CC2,NQKQLJVIPFMFJD-HMOCBOJLSA-N
rxn:2:67617:105859,CCC1CCCN(Cc2cccc(CNC3CCC(F)C4CCC34)c2)C1,BRLFVPLRVKQLMP-UHFFFAOYSA-N
rxn:2:67934:68597,COC1CCC2(CC1)CC(NCC#Cc1ccc3c(c1)OCCCO3)CCO2,MRBQWUSGWXAMEQ-UHFFFAOYSA-N
rxn:2:68098:96014,CN1CCC(N(C)CC2CCC(NCc3ccc(C45CC(F)(C4)C5)cc3)CC2)C1,RAEKMHDOVAIPGW-UHFFFAOYSA-N
rxn:2:68309:70424,CN(c1ccc2c(c1)OCO2)C1CCC(NC23CCCCC(F)(C2)C3)CC1,VGFFLEZXPCQCLG-UHFFFAOYSA-N
rxn:2:68588:80112,CSc1ccc(CN2CCCCC2CNCC2CC(F)(F)C2(C)C)cc1,NEIRNADXVVJQRF-UHFFFAOYSA-N
rxn:2:68597:98305,COC1CCC2(CC1)CC(NCCC#Cc1ccc(CC(C)C)cc1)CCO2,JFRWMKZYYMXDEE-UHFFFAOYSA-N
rxn:2:69577:88176,COC1CCCCC1CCNC(COC1CCC(C)CC1)c1ccco1,TXUMZDQURYQLES-UHFFFAOYSA-N
rxn:2:69696:108858,Cc1cccc(CSC2CCCC2NC(C)(C)C(F)(F)C2CCCC2)c1,MYZFHMANZPGXKC-UHFFFAOYSA-N
rxn:2:71752:84473,COc1cc(C2CC2CCNC2COCCc3cc4c(cc32)OCCCO4)cc2c1OCO2,QMLRERFCKIHKRN-UHFFFAOYSA-N
rxn:2:72320:143085,CC1=NC(Nc2c(C3C4CC5CC(C4)CC3C5)cnn2C)c2cc3c(cc2C1=O)OCO3,ZQDHIVBRZGIQDS-UHFFFAOYSA-N
rxn:2:72997:129712,COCC1CCC(NCCOC(C)c2cc3c(cc2C)OCCO3)CO1,HUBJZQCNELAAEM-UHFFFAOYSA-N
rxn:2:72997:68415,COCC1COCCC1NCCOC(C)c1cc2c(cc1C)OCCO2,WLXXBMKSBCMJFQ-UHFFFAOYSA-N
rxn:2:73947:110430,CC[C@@H](NC1CCCCCCCCCCCC(C)C1)c1ccc(O[Si](C)(C)C)cc1,JPFNWZZNYBOXJL-RMBIHJOLSA-N
rxn:2:73947:116365,CC[C@@H](NC1CCCCCCCCCCCCC(C)C1)c1ccc(O[Si](C)(C)C)cc1,OWDKRMPFUSQQQY-SKGNGKIFSA-N
rxn:2:74206:124796,Cc1ccc(C)c(CN2CCC(NCC3CCCC4C3C4(F)F)C(C)(C)C2)c1,OZITUTSMGIJNJG-UHFFFAOYSA-N
rxn:2:76539:86911,CC(CCCN(C)C1CCCC1)NCC[C@@H]1CCCN1C,ILCVBISUPLUUGB-DAFXYXGESA-N
rxn:2:76670:115418,CCN1CC[C@@H](NC(CSC2CCCCC2)c2cc(C)ccc2C)[C@@H](F)C1,RRCKHVGERZMHQQ-ZVTBYLAHSA-N
rxn:2:76780:169217,COC(C)(CNC1CCOc2c(-c3ccc(OC4CC4)cc3)cc(C)cc21)C1CCCO1,UNEFJPHJDPFAGD-UHFFFAOYSA-N
rxn:2:76780:171694,COC(C)(CNC1CCOc2c(-c3cccc(OC4CC4)c3)cc(C)cc21)C1CCCO1,FMFNJBUSFDDQBI-UHFFFAOYSA-N
rxn:2:77349:121694,CN(C)CCN1CCCC1CNOC[C@@H]1[C@@H]2CCC#CCC[C@@H]21,GGIMKKBAKRXNPY-BGQCMDAUSA-N
rxn:2:77349:123432,Cc1cc(C)c(C(COC2CCC2)NOC[C@@H]2[C@@H]3CCC#CCC[C@@H]32)c(C)c1,LXJDYTIJTSQZAO-ACDIJKPMSA-N
rxn:2:77349:86839,CC(CCN(C)C1CCN(C)CC1)NOC[C@@H]1[C@@H]2CCC#CCC[C@@H]21,VSRARECMLVVVQH-HMSMXPHDSA-N
rxn:2:77349:98788,CCC(CN(C)C1CCN(C)CC1)NOC[C@@H]1[C@@H]2CCC#CCC[C@@H]21,GFPQNDCZPRSPRW-HMSMXPHDSA-N
rxn:2:77381:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCC1CC1c1ccc2c(c1)OCO2,UBIUOFIDBWAKAU-UHFFFAOYSA-N
rxn:2:77752:74728,Cc1cccc(CN2CCCC(CCC(C)N[C@H]3CC[C@@H](F)CC3)C2)c1,LBDFMWDACXGJQH-GUWUJDOSSA-N
rxn:2:77928:87199,COCOc1cc2c(cc1C(C)NCCC1(c3ccc4c(c3)OCCCO4)COC1)CCO2,PXPNHIKWFRWBES-UHFFFAOYSA-N
rxn:2:78353:79577,Cc1cccc(C(CCN2CCCC(C)C2)NC[C@H]2CC[C@H](F)CC2)c1,AIJZAPYJILUZMU-HBIRUGOBSA-N
rxn:2:78765:105421,Cc1c(C2CCCCCC2)nn(C)c1NC(CN1CCCN(C)CC1)c1ccc[nH]1,GRBBAGALBHGUJG-UHFFFAOYSA-N
rxn:2:78888:82872,CCCN1CCC(C)N(C)C(CCNC2CCC(OCC3CC3)CC2)C1,ZVCUTSGNWUNBHL-UHFFFAOYSA-N
rxn:2:79873:130220,COC1COc2cc(C(C)C)ccc2C1NCC1CCCCC1OCC1CCCCO1,UDVBZOZEXMZVMH-UHFFFAOYSA-N
rxn:2:79873:91771,COC1COc2cc(C(C)C)ccc2C1NOCC1CCCCN1CC1CCCO1,BILPZKWFTWPZGE-UHFFFAOYSA-N
rxn:2:79873:97442,COC1COc2cc(C(C)C)ccc2C1NC1CCOCC1OCC1CCCCO1,RNMZTEDJLJWPKD-UHFFFAOYSA-N
rxn:2:81278:125466,COc1cc2c(cc1CNC(c1ccc3c(c1)CCCC3)C1CCCOC1)OCCCO2,RIIZGYSEYCGSAT-UHFFFAOYSA-N
rxn:2:81278:77220,COc1cc2c(cc1CNC(CN1CCCCC1)c1ccc3c(c1)OCO3)OCCCO2,GOSSGXZZTXJOMK-UHFFFAOYSA-N
rxn:2:82534:97818,CN(Cc1ccsc1)CC(C)(C)NC1CC2(C1)CC1(CC(F)(F)C1)C2,CQHJSKABQDUQAW-UHFFFAOYSA-N
rxn:2:82818:96805,COC1COc2ccc(C(C)C)cc2C1NCC1CCC(COC2CCCC(C)C2)O1,HAQFUSUAXXJOCU-UHFFFAOYSA-N
rxn:2:84288:101581,CCC[C@@H](NC1CCCC2(CCC[C@H](F)C2)C1)c1cc(C)c(C)cc1C,YIFZLGAHFXAGEM-JYOWGPPCSA-N
rxn:2:84339:76195,CN1CC2CCCC(NCCC3CCc4cccc(OC5COC5)c43)C2C1,GLZLGYSBUTXMIL-UHFFFAOYSA-N
rxn:2:84473:132627,COc1cc(C2CC2CCNC2CCOC3(CCCCCC3)C2)cc2c1OCO2,KSXOZLUZPDZXGA-UHFFFAOYSA-N
rxn:2:84473:135714,COc1cc(C2CC2CCNC2CCc3cc(N4CCCCC4)ccc32)cc2c1OCO2,LONTYGXKSOGUOM-UHFFFAOYSA-N
rxn:2:84473:99164,COc1cc(C2CC2CCNC2CCOC3(CCCCCCC3)C2)cc2c1OCO2,DNUGZRRYIXJVEY-UHFFFAOYSA-N
rxn:2:84822:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCc1ccc2c(c1)OCCO2,PMPNLYPHENTMGM-UHFFFAOYSA-N
rxn:2:85094:130220,COC1COc2c(C(C)C)cccc2C1NCC1CCCCC1OCC1CCCCO1,BNKXSJICSFJLFR-UHFFFAOYSA-N
rxn:2:85094:97368,COC1COc2c(C(C)C)cccc2C1NCC1CN(CCC2CSC2)CCO1,BEPZIRWQGJZJHO-UHFFFAOYSA-N
rxn:2:85094:97442,COC1COc2c(C(C)C)cccc2C1NC1CCOCC1OCC1CCCCO1,CTXBJUDKDWCAIA-UHFFFAOYSA-N
rxn:2:85211:121694,CN(C)CCN1CCCC1CNc1cc(C2CCCCCCC2)n[nH]1,FKEPHOMAGOTVAT-UHFFFAOYSA-N
rxn:2:85587:105421,Cc1nc(C2CCCCC2)n(C)c1CNC(CN1CCCN(C)CC1)c1ccc[nH]1,UQPKOKGDJSVKJR-UHFFFAOYSA-N
rxn:2:85613:114351,CN1O[C@@H]2CCCC(NC3(C45CC(F)(C4)C5)CC3)[C@@H]2[C@@H]1Cc1ccccc1,XWRFIDAPXRDIJF-SJKOYKJYSA-N
rxn:2:85963:108398,COC(CNC(COCC1CCOCC1)c1ccn(C)c1)C1CCC(C)O1,ZYWGFRBAFCDEGT-UHFFFAOYSA-N
rxn:2:85963:171694,COC(CNC1CCOc2c(-c3cccc(OC4CC4)c3)cc(C)cc21)C1CCC(C)O1,UDRUXIJRXQJUMG-UHFFFAOYSA-N
rxn:2:86625:114388,COC(CCNC1CC(c2noc(C3CCCC3)n2)C1)c1ccc2c(c1)OCCCO2,VJDGFUSCZBCTIL-UHFFFAOYSA-N
rxn:2:86625:125939,COC(CCNC(C)c1ccc(OC2CCCCCC2)cc1)c1ccc2c(c1)OCCCO2,GRXBJPBFCUPDCX-UHFFFAOYSA-N
rxn:2:86625:130954,COC(CCNC1CCC2(CC1)CSC2)c1ccc2c(c1)OCCCO2,QFADMMKJZHJLJS-UHFFFAOYSA-N
rxn:2:86625:71004,COC(CCNC1CCSC(C(C)C)C1)c1ccc2c(c1)OCCCO2,NIRLWKAJFWRABN-UHFFFAOYSA-N
rxn:2:86625:88126,COC(CCNC1CCC2(CCS2)CC1)c1ccc2c(c1)OCCCO2,XKEUGEYTGVZRHH-UHFFFAOYSA-N
rxn:2:86861:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCC1COc2cc3c(cc21)CCCC3,CWEGODWBYSPXBW-UHFFFAOYSA-N
rxn:2:86964:127077,COCC12COC(CNC3CCN(c4ccc5c(c4)OCCCO5)C3)(C1)C2,ZGAVBRYRAMAMEU-UHFFFAOYSA-N
rxn:2:89983:111042,C[Si](C)(C)c1ccc(CCCNC2CCC3(CC2)CCC(F)(F)CC3)cc1,SGDJBPHDRRVZFH-UHFFFAOYSA-N
rxn:2:89983:84288,C[Si](C)(C)c1ccc(CCCNC2CCCC3(CCC[C@H](F)C3)C2)cc1,GLZPXZKRAJALSH-ZJOBEGKPSA-N
rxn:2:90263:84288,CCCCC(C)(NC1CCCC2(CCC[C@H](F)C2)C1)c1cc(C)ccc1C,PODYRINVXXIYBB-GOUVDAFJSA-N
rxn:2:90263:97868,CCCCC(C)(NC1CCCC2(CC[C@H](F)C2)C1)c1cc(C)ccc1C,WITNQTCCDFINCN-VESGPNIDSA-N
rxn:2:91311:100446,CCC1CCC(CCc2ccccc2)(NC2CCC3C(F)(F)C3(C)C2)CC1,XAUCYNCBXLPCMA-UHFFFAOYSA-N
rxn:2:91744:114351,CN1O[C@@H]2CCCC(NCC34CCC(F)(CC3)CC4)[C@@H]2[C@@H]1Cc1ccccc1,JICVRMJLFZHPGS-IFZMSGPXSA-N
rxn:2:91771:96805,COC1COc2ccc(C(C)C)cc2C1NOCC1CCCCN1CC1CCCO1,SMXJEANJJDTCIL-UHFFFAOYSA-N
rxn:2:92039:107164,COc1ccc2c(c1)OC1(CCCCC1)CC2NCCC1CC1c1ccc2c(c1)OCCO2,PQZBNWOACBFHHF-UHFFFAOYSA-N
rxn:2:92039:126348,COc1ccc2c(c1)OC1(CCCC1)CC2NCCC1CC1c1ccc2c(c1)OCCO2,WHZKOUOHOOJEJG-UHFFFAOYSA-N
rxn:2:92296:145434,COc1cccc2c1OCCC(CN1CCCCC1)C2NCc1ccc2c(c1)OCCCO2,IKCJVUYZKUAOTA-UHFFFAOYSA-N
rxn:2:92885:127670,CN(CCc1cc[nH]c1)CC1CCC(NCC23CC(F)(CO2)C3)CC1,JPZRAMWETLLIKZ-UHFFFAOYSA-N
rxn:2:93665:127077,COCC12COC(CNC3CCN(c4ccc5c(c4)OCCO5)CC3)(C1)C2,AMMYUFJXZDLUOR-UHFFFAOYSA-N
rxn:2:94499:106374,CC(CCOCC1CC1)N[C@@H]1CCCN(CCN(C)C)C1,IPFRKSDKGXSOMO-OMOCHNIRSA-N
rxn:2:95421:127670,CN(CCc1cc[nH]c1)CC1CCC(NC23CCCC(F)(C2)C3)CC1,XCPPTHPWMMPCSH-UHFFFAOYSA-N
rxn:2:95521:92826,CCC#CCC1CCCC1NCCN1CC[C@@H](N(C)C)C1,TWVUDJSUYRATOH-LXPRWKDFSA-N
rxn:2:95668:85094,COC1COc2c(C(C)C)cccc2C1NCC1CCC(COC2CCCCC2C)O1,QYXAQEUVIIRWLK-UHFFFAOYSA-N
rxn:2:95668:96805,COC1COc2ccc(C(C)C)cc2C1NCC1CCC(COC2CCCCC2C)O1,WRGVXQLDLSLYHW-UHFFFAOYSA-N
rxn:2:95786:100408,CC[C@H]1CCCC(NC2(C)CCN(CCCN(C)C)CC2)C1,HJARKINOJJGFLA-ZENAZSQFSA-N
rxn:2:95786:112478,CC[C@H]1CCC(NC2(C)CCN(CCCN(C)C)CC2)C1,IYEFGBCBYWLVRY-BHWOMJMDSA-N
rxn:2:95820:114351,CN1O[C@@H]2CCCC(NC[C@@]34CCCN3C[C@@H](F)C4)[C@@H]2[C@@H]1Cc1ccccc1,FWTZEHMGKXOLEU-FKRRHQOESA-N
rxn:2:96296:111042,C[Si](C)(C)c1ccc(CCNC2CCC3(CC2)CCC(F)(F)CC3)cc1,FMNRVPLOENCHHP-UHFFFAOYSA-N
rxn:2:96512:157466,Cc1ccc2[nH]c3c(=O)n(NC4CC5C(C4)C4CN(C6CC6)CC5C4(F)F)c(=S)[nH]c3c2c1,BSPBUVJYEGOWNV-UHFFFAOYSA-N
rxn:2:96563:143085,CC1=NC(Nc2oncc2C2C3CC4CC(C3)CC2C4)c2cc3c(cc2C1=O)OCO3,YDHKZSOSHVFBFL-UHFFFAOYSA-N
rxn:2:96637:70424,CN(c1ccc2c(c1)OCO2)C1CCC(NCC23COCC(F)(C2)C3)CC1,IRHKATDELRTOHG-UHFFFAOYSA-N
rxn:2:96805:130220,COC1COc2ccc(C(C)C)cc2C1NCC1CCCCC1OCC1CCCCO1,LPLMDGCGVHDICC-UHFFFAOYSA-N
rxn:2:96805:97442,COC1COc2ccc(C(C)C)cc2C1NC1CCOCC1OCC1CCCCO1,NMTIBZHJVMNGDY-UHFFFAOYSA-N
rxn:2:97039:87491,CN(CC(NOCC1CC2(CCC2)C1)c1ccc[nH]1)C1CCCCC1,UVKQVTVLYJOKCJ-UHFFFAOYSA-N
rxn:2:97231:125462,CSc1ccc(CCC(NCCC2CCC[Si](C)(C)CC2)C2CCCC2)cc1,NVLHVQVYSYJSLP-UHFFFAOYSA-N
rxn:2:97368:96805,COC1COc2ccc(C(C)C)cc2C1NCC1CN(CCC2CSC2)CCO1,HJHXEOUDAAIGHR-UHFFFAOYSA-N
rxn:2:97442:79873,COC1COc2cc(C(C)C)ccc2C1NC1CCOCC1OCC1CCCCO1,RNMZTEDJLJWPKD-UHFFFAOYSA-N
rxn:2:97442:85094,COC1COc2c(C(C)C)cccc2C1NC1CCOCC1OCC1CCCCO1,CTXBJUDKDWCAIA-UHFFFAOYSA-N
rxn:2:97698:143085,CC1=NC(Nc2cc(C3C4CC5CC(C4)CC3C5)n[nH]2)c2cc3c(cc2C1=O)OCO3,MXNBAKOUZZQRCX-UHFFFAOYSA-N
001D89D500206547_0CDCCCDDD52E14E0_6026_UN,CN1C(=O)OC2=C1C=CC(=C2)[S](=O)(=O)NC3=CC(=C(C)C=C3)C4=CSC=C4,RKHYTOFMOLELLH-UHFFFAOYSA-N
02D4CD6651262EE0_D5556A084FB12518_7022_UN,CC1=C(C(=C(C=C1)F)O[C@@H]6CC5=CC[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC=C3C4=CN=CC=C4)[C@]5(CC6)C)F,HXPAXWUQZFZEBM-OJSVXTFUSA-N
03FDD6CDF63D008A_773AE5ADD028E26F_7022_UN,C2(=C1C=CC=CC1=C(C=C2)Cl)OC(C)(CC3CO3)C4CC4,DYERJXZDFDCQBB-UHFFFAOYSA-N
043B70855A6F8D4B_3BB03F5EB5E8D880_6039_DP,N3CCC(OCC1=NC(=NO1)C2=CC=C(C(C)C)C=C2)C34CCC4,WZFWJUXKLZKVNK-UHFFFAOYSA-N
04B55C7338AE78FB_F9D55747963164BD_7022_UN,C1(=CN=C(C=C1)Cl)O[C@@H]6CC5=CC[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC=C3C4=CN=CC=C4)[C@]5(CC6)C,PLAUQWUOIJBFSS-USYJPTIVSA-N
04FE0EEA06E642CA_8B2B6478CA499A90_6041_UN,COC1=C(C=C(C(=C1)C)[N](=O)=O)NCCCC2=CC(=NC=C2)OC,SWVMLFMJTXCOLO-UHFFFAOYSA-N
0505391F165E3F3D_9ECA70F0AE19BED1_6041_UN,CC1=C(C=CC=C1NCC3=C(OC2=CC=CC(=C2)[S](C)(=O)=O)N=CC=C3)N=[N]#N,LIXZVCZMMXJABI-UHFFFAOYSA-N
06A32EE1590F5EAE_D9DA89F1CEF0BA94_6026_UN,[S](=O)(=O)(C1=CC2=C(C=C1)C=C(N=[N]#N)C=C2)N4CC=C(C3=CC=N[N]3C)C4,TVFBAXNYBMJVKQ-UHFFFAOYSA-N
088CCC35B148377F_03593CBC044B7CCF_6039_DP,N1CCC4(CC1)CC(OCC2=NC(=NO2)C(OC)C)C3=C(C=CC=C3)O4,JPXWLYLLAKVXEA-UHFFFAOYSA-N
08C280E21994AA19_E956AE28963A28B2_6039_DP,N4CC(OCC1=NC(=NO1)C2=CC=C(C(C)C)C=C2)CC3(CCOCC3)C4,JNZILDXOWFEJAX-UHFFFAOYSA-N
098293F478966C13_AF9088F783714F27_6041_UN,O=[N](=O)C2=C1C=CN=CC1=CC=C2NCC3=CC=C([S](N(C)C)(=O)=O)C=C3,ZCPGIZJGRSXRGT-UHFFFAOYSA-N
09EEAE0CC9B0F7B6_1E87139C7E3F83C3_6034_UN,BrC1=CC2=C(C=C1)C=CN2C3=C(C(=O)OC34CCCCC4)C5=C(C=C(C=C5)Cl)Cl,HFIJYCWLIWXXPQ-UHFFFAOYSA-N
0BAED787A66D3681_FE5A4D2037AEC6D8_6034_UN,O=C1C5=C(N=C(N1CC2(F)CNCC23COC3)CN4CCNCC4)C=CC=C5,JARCKUXIQJEMHN-UHFFFAOYSA-N
0BBB4F0DBBEB20FF_D72FE280613F43A5_6029_UN,CN1C(=O)OC2=C1C=CC(=C2)N[S](C4=C3[NH]C=CC3=CC=C4)(=O)=O,ALDHZQQVBDCENZ-UHFFFAOYSA-N
0BE063E28C752EDA_696AFF5658A29D51_6041_UN,COC1=CC2=C(C=C1)N=CC=C2NCC3=CC=C([S](N(C)C)(=O)=O)C=C3,QEYVYVIKYZTHQI-UHFFFAOYSA-N
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E25F0DEEE84EF15A_4A4CDADC01192C8B_7019_UN,C(C1=CC(=O)OC2=C1C3=C(C=C2)C=CC=C3)=CC4CCC(F)(F)C4,FXVXDOONSKXYOR-UHFFFAOYSA-N
E275E35DDAC9C3D2_496C626C8EA61501_6041_UN,O=[N](=O)C2=C(C=C1OCOC1=C2)NC3=CC(=NC=C3)CN(C)C,IDQCQKULHKAKHU-UHFFFAOYSA-N
E30A074D5946E327_55D70EE9CBD3C255_6041_UN,C2(=C1C=CSC1=CC=C2)NC3=C(OCC)C=CC(=C3)[S](=O)(=O)N(C)C,HSLZJCKZBLOKTF-UHFFFAOYSA-N
E3BBE6A49DD50487_96FE1D97B52A0507_6034_UN,BrC1=CC=C(C=C1)C2=COC(=O)N2CC3(F)CNCC34COC4,NGMYJXAOIORJSK-UHFFFAOYSA-N
E3BC4C13759F40FD_D096711FC9C7F9E7_7019_DP,FC1=CC=C(C=C1)[N]3N=C(C=CC2=CNCCCC2)C4=C3CCC4,DLUWVFYIZJXFSU-UHFFFAOYSA-N
E51D80ACC5EC333A_C89AFC68D4FE5A10_6041_UN,CC1=C(C=C(C=C1)N=[N]#N)NC2=CC(=C(OC)C=C2)[S](=O)(=O)N(C)C,HVKRECCCDHJYCB-UHFFFAOYSA-N
E76960234AE5C7F2_3F449DB0B3CDDFC3_6034_UN,CC5(C)CCC1=C(C4=C(N1CC2(CCNC2)C3=CC=CC=C3)C(=CC(=C4)F)F)C5,MAPUIGPQFATVKV-UHFFFAOYSA-N
E7D6D23ECE92368C_A064C705C4B96254_6038_UN,N(C1=CC2=C(C=C1)[NH]C(=N2)C3OCCC3)C(=O)C4=CC5=C(C=C4)[S](C=C5)(=O)=O,SJYLRLKOFRYYGJ-UHFFFAOYSA-N
E88A691CC662D7CD_0013951F0E5B53F5_6038_DP,N(C1=C2C(=CC=C1)OCO2)C(C34CC(CNC3)(F)C4)=O,VJQMMRAUFGPNSJ-UHFFFAOYSA-N
E96C0A3DA09C8506_D590F4ABC6F4D901_6038_UN,CSSCCNC(=O)C1=CN=C(S1)C2=CC3=C(C=C2)OCO3,LANXUUOYAHGWNG-UHFFFAOYSA-N
EF00A868BDC98ABD_4C4AA281E01A1617_6041_UN,CC1=C(C=CC=C1NCC3=C(OC2=CC=CC(=C2)[S](C)(=O)=O)N=CC=C3)[N+]#[C-],LHXALCZGZLZRNK-UHFFFAOYSA-N
EFB453669FF1EA83_1A0AE3C09F1DA385_6038_DP,N(C1=C(C(=CC=C1)Br)F)C([C@@H]2CC(CN2)C34CC(C3)C4)=O,WJRKQRXKZUYLSQ-UIHGYWLPSA-N
F2A51DA7C0D7998F_65B2900FB204499D_6039_UN,O(C2C1CCOC1C23CCC3)CC4CCC(O4)C5=CC=CC=C5,AWHIOZLZSVYYAH-UHFFFAOYSA-N
F491BE092BCBD35D_F4494F21AF038055_6034_UN,BrC1=CC(=CC=C1)N2C=CN(C2=O)CC3(F)CNCC34COC4,AKDYIRVTYZWMPB-UHFFFAOYSA-N
F69C11663AF392CB_1EE67D8E3129BA99_6041_UN,O=[N](=O)C1=C(N=CC=C1)NC2=CC3=C(C=C2)COB3O,QSRJBDAWATYAHC-UHFFFAOYSA-N
F77168EB086749D3_DC2F6336E2C529C1_6029_UN,COC1=C(C(=CC=C1)CCN[S](C2=CC=CC(=C2C=C)F)(=O)=O)OC,TYQXKBYKVBWOIS-UHFFFAOYSA-N
F8270ED88139304D_1FF1971852018E4B_6041_DP,FC1=CC2=C(C=C1)C=C(N=C2)NC34CCNC3CCCCC4,YQEXGOUBDMQJKP-UHFFFAOYSA-N
F9FCB670F70DB8FB_E3372A002D0E6D44_7019_UN,C(CC1CCCCC1)=CC2=CC=CC3=C2C=CC(=C3)Cl,MIYQNSKDYZAQKY-UHFFFAOYSA-N
FD7E8D126B1D89F8_7F1E813ED74EF9FD_6034_UN,BrC1=CC=C(C=C1)C2=COC(=O)N2CC3(F)CNCC34CCC4,AVIQSFAFSQYJQX-UHFFFAOYSA-N
FE2B0484BC190775_9CD908DE28A9F492_6034_UN,CC5(C)CCC1=C(C4=C(N1CC2(CNCCC2)C3=CC=CC=C3)C(=CC(=C4)F)F)C5,MINKLZKHLVFMAE-UHFFFAOYSA-N
FEE3D438FD667D56_DD69CEE524A67594_6041_UN,O=[N](=O)C2=C1N=CC=CC1=CC(=C2)NC3C4=C(OCCC3)C(=CC=C4)F,FTLITRXABVVLRG-UHFFFAOYSA-N
FF6423CD9F7A218F_18514395E0313975_7022_UN,C1(=CN=C(C=C1)F)O[C@@H]6CC5=CC[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC=C3C4=CN=CC=C4)[C@]5(CC6)C,MOWISMHNMQOWCI-USYJPTIVSA-N
FFD54B32F7B68ACE_CAF5A2A77EA54E49_6034_UN,BrC1=CC2=C(C=C1)N(C=CC2=O)CC3(F)CNCC34CCC4,RBOUCSXLSDZYPZ-UHFFFAOYSA-N
rxn:1:269:61916,C[C@@]12C=CCC1C1CC[C@H]3C[C@@H](n4cc(Cc5ccccc5Br)nn4)CC[C@]3(C)C1CC2,XDAQMGNQCMWFNQ-POUTVTQRSA-N
rxn:1:270:61916,C[C@@]12C=CCC1C1CC[C@H]3C[C@@H](n4cc(Cc5ccccc5I)nn4)CC[C@]3(C)C1CC2,ZHHBWRCREZHXCV-POUTVTQRSA-N
rxn:2:100760:108858,Cc1cccc(CSC2CCCC2NC(C)(C)C(F)(F)C2CCCCC2)c1,JQUMTDCRSFDYGH-UHFFFAOYSA-N
rxn:2:101482:133317,COCC(CC1CCOCC1)NCc1cccc(CC2CCOCC2)c1,FOOBFDDRTVNXII-UHFFFAOYSA-N
rxn:2:102472:82855,Cc1cc(C)c(CCC2CCCCC2N[C@@H]2C[C@@H]3CC(F)(F)C[C@@H]3C2)c(C)c1,DXGVVJMKUOIZDK-DNZXKKCJSA-N
rxn:2:104274:134293,COC(CNCCC1CCc2cccc(OC3CCC3)c21)C1CCOC1,ZFDMESZIVNQKGV-UHFFFAOYSA-N
rxn:2:107060:117970,CN1CCC(NCCC2CCC(c3ccc4c(c3)OCO4)CC2)C(F)C1,BURPDCZJJYBFKH-UHFFFAOYSA-N
rxn:2:107060:73183,COC1COCCC1NCCC1CCC(c2ccc3c(c2)OCO3)CC1,HDKWLIGQZDOVLX-UHFFFAOYSA-N
rxn:2:108584:115706,CN1CCC(NCC2CCCC2OC2CCC2)C1Cc1cccc2c1OCO2,ANXHCPQQMGWDRJ-UHFFFAOYSA-N
rxn:2:110419:100165,CCc1ccc(C(C)(NC2CCC23CCC(F)(F)CC3)C(C)CC)cc1,OMNMGAVFPJDENB-UHFFFAOYSA-N
rxn:2:111727:118923,C[Si](C)(C)c1ccc(C#CCNC2CCC(OC3CCCC3)CC2)cc1,KCYCGCWANLHKEX-UHFFFAOYSA-N
rxn:2:111727:133925,C[Si](C)(C)c1ccc(C#CCNC2CCC(CC3CCCC3)CC2)cc1,MPWRWBFXDOJRIU-UHFFFAOYSA-N
rxn:2:115706:132447,CN1CCC(NC2CCC(OCC3CC3)CC2)C1Cc1cccc2c1OCO2,QLUDIGNULGKHNG-UHFFFAOYSA-N
rxn:2:116020:67296,COCC(CC1CCOCC1)NC(C)c1ccc2c(c1)OCCOCCOCCO2,VVMNLYZFGNFESZ-UHFFFAOYSA-N
rxn:2:117395:82872,CC1CC(C)Oc2cc(C(C)NC3CCC(OCC4CC4)CC3)ccc2O1,CSBFQIWTBBNYOU-UHFFFAOYSA-N
rxn:2:117511:152099,COC(CNC1CCc2cc(C)c(-c3ccc4c(c3)OCCCO4)cc21)CC1CCCO1,RGVCFSQHQIMQDD-UHFFFAOYSA-N
rxn:2:118048:78879,COCC1CCC(NC(CCN2CCCC2)c2ccc3c(c2)OCCO3)CO1,RKFDYEYKIAVGQP-UHFFFAOYSA-N
rxn:2:120319:67851,CCC1CCCC(F)C1NC1CCC(Cc2ccc3c(c2)CCCS3)CC1,BCFWWDNPZVCSJI-UHFFFAOYSA-N
rxn:2:120674:128544,COCCc1ccc2c(c1)C(NC1CCCC1CCc1ccc3c(c1)OCCO3)CCCO2,JYTAHJIWDSKRBY-UHFFFAOYSA-N
rxn:2:122211:115706,COC1(CCNC2CCN(C)C2Cc2cccc3c2OCO3)CCCC1,JZCIEDGSBVSNFO-UHFFFAOYSA-N
rxn:2:122211:77220,COC1(CCNC(CN2CCCCC2)c2ccc3c(c2)OCO3)CCCC1,ABRLEDKQCHOMGT-UHFFFAOYSA-N
rxn:2:122211:93658,COC1(CCNC(CN2CCCC2)c2ccc3c(c2)OCO3)CCCC1,FIMPDDPLNYTGSR-UHFFFAOYSA-N
rxn:2:123028:128544,COC1CC(CCNC2CCCC2CCc2ccc3c(c2)OCCO3)C1,CRCBKSDCAXFJBE-UHFFFAOYSA-N
rxn:2:123028:67851,COC1CC(CCNC2CCC(Cc3ccc4c(c3)CCCS4)CC2)C1,YBPKMNJCUGIVTK-UHFFFAOYSA-N
rxn:2:123028:85154,COC1CC(CCNC2CCCCC2CCc2ccc3c(c2)OCO3)C1,DEWBTGBEFFTCQL-UHFFFAOYSA-N
rxn:2:123333:128544,COC(CNC1CCCC1CCc1ccc2c(c1)OCCO2)(C1CC1)C1CC1,RPPQISIQHGLEOD-UHFFFAOYSA-N
rxn:2:123333:80088,COC(CNC(CC1=NCCO1)c1ccc2c(c1)OCO2)(C1CC1)C1CC1,JMUANADEOCRTPU-UHFFFAOYSA-N
rxn:2:124108:132036,COCN1CCC(CNC(CCN2CCOCC2)c2ccc3c(c2)OCCO3)CC1,UFSBMZXXZUQMBB-UHFFFAOYSA-N
rxn:2:124145:108398,COC1(CNC(COCC2CCOCC2)c2ccn(C)c2)CCC(C)C1,UEMJSMFFFXZVJB-UHFFFAOYSA-N
rxn:2:124494:98130,CN1C[C@@H]2CCC(NCC#Cc3ccc(COC4CCCC4)s3)[C@@H]2C1,LHCIYBRTZAIYOW-ICTUGDKOSA-N
rxn:2:125559:132745,C[Si](C)(C)c1cccc(C#CCCNC2CCC([C@H]3CC[C@H](C)CC3)CC2)c1,ZMPFQIXGFRJFQV-OROJTEOXSA-N
rxn:2:128544:123333,COC(CNC1CCCC1CCc1ccc2c(c1)OCCO2)(C1CC1)C1CC1,RPPQISIQHGLEOD-UHFFFAOYSA-N
rxn:2:132153:91311,CCc1ccc(CCC2CCCCC2NC2CCC3C(F)(F)C3(C)C2)cc1,WXSNMPYETXPMBA-UHFFFAOYSA-N
rxn:2:133829:133317,COCC(CC1CCOCC1)NC1CCCC1Cc1cccc2c1OCCO2,HSBRHQSOWJYYBU-UHFFFAOYSA-N
rxn:2:137795:93813,COCc1ccc(C2CC2)c(CNC2CCN(CCN3CCOCC3)CC2)c1,JMHLMNPUEYVRIE-UHFFFAOYSA-N
rxn:2:139729:91487,COCOC1CCCC1NCC1(Cc2cc3c(cc2C)OCCO3)CC1,XSJFDAXSIQDPIV-UHFFFAOYSA-N
rxn:2:140338:132745,C[Si](C)(C)C#Cc1ccc(CNC2CCC([C@H]3CC[C@H](C)CC3)CC2)cc1,KOGKIUQWTDRZCT-BZSCHFADSA-N
rxn:2:140674:83278,COC1CCCC2(CC(NOCCCc3ccc4c(c3)OCCCO4)C2)C1,SVJOVOHUZFTVMW-UHFFFAOYSA-N
rxn:2:140674:89746,COC1CCC2(CC(NOCCCc3ccc4c(c3)OCCCO4)C2)C1,FDDOIGCEKAFHJH-UHFFFAOYSA-N
rxn:2:141284:117701,CCCC(N[C@H]1CCCC[C@@]1(F)CC)C1CCCN(Cc2ccc(C)cc2)C1,BMEQOQQHIPFATM-OVKIHRCZSA-N
rxn:2:141284:72665,CC[C@]1(F)CCCC[C@@H]1NC1CCCN(Cc2c(C)cc(C)cc2C)C1,IKSSCIDIMYROEY-FALYVICWSA-N
rxn:2:66101:128544,CN1CCC(OCCNC2CCCC2CCc2ccc3c(c2)OCCO3)C1,RJBIFTOAJZRPPT-UHFFFAOYSA-N
rxn:2:66729:82872,CN1CCC(NC2CCC(OCC3CC3)CC2)C1Cc1ccc2c(c1)OCO2,ZPVZVGCIZAGPJV-UHFFFAOYSA-N
rxn:2:67572:113704,CN(C)CC#CCNC1CCC(N2CCN(C)CC2)CC1,WUKYEWBBRXTDCI-UHFFFAOYSA-N
rxn:2:67851:115418,CCN1CC[C@@H](NC2CCC(Cc3ccc4c(c3)CCCS4)CC2)[C@@H](F)C1,STTAWUBTZGHQOL-POHXSPKXSA-N
rxn:2:67934:92796,COC1CC2(CC(NCC#Cc3ccc4c(c3)OCCCO4)CCO2)C1,BBNQRMAWXZMLNE-UHFFFAOYSA-N
rxn:2:67983:69833,COC1CCCN(CCCNC2CCOC(c3ccc4c(c3)OCO4)C2)C1,AIXVSGFQPDTHSL-UHFFFAOYSA-N
rxn:2:68414:161229,Cc1ccc(C)c2c1OCCC(CN1CCCC1)C2NOCCC1CC1,WRERHLVNIQBZIM-UHFFFAOYSA-N
rxn:2:68597:145647,COC1CCC2(CC1)CC(NCc1ccc(Cc3nnc(C4CCC4)o3)cc1)CCO2,RDBFCGVNWDXUIO-UHFFFAOYSA-N
rxn:2:68597:87023,COC1CCC2(CC1)CC(NCCC#Cc1ccc3c(c1)OCCO3)CCO2,DLZFXHHWSBLDTO-UHFFFAOYSA-N
rxn:2:68730:69833,COC1CCN(Cc2cc(CNC3CCOC(c4ccc5c(c4)OCO5)C3)co2)CC1,QDPPJBLSPNLEJZ-UHFFFAOYSA-N
rxn:2:68768:94161,CCC1CCCCC1OC1CCCC1CNC1CCN(Cc2ccccc2)C[C@H]1F,KHPNKAWTBWIWBO-JFDIUKQQSA-N
rxn:2:68909:67983,COC1CCCN(CCCNC2CCC(c3ccc4c(c3)OCO4)CC2)C1,CWUAYQUICLKTRS-UHFFFAOYSA-N
rxn:2:68909:68730,COC1CCN(Cc2cc(CNC3CCC(c4ccc5c(c4)OCO5)CC3)co2)CC1,RMRXFOOGEYCHBZ-UHFFFAOYSA-N
rxn:2:69585:116020,COCC(CC1CCOCC1)NC1CCCC1CCc1ccc2c(c1)OCO2,DJTCTLVBNCIRBJ-UHFFFAOYSA-N
rxn:2:69860:125894,COCCC(NC1CCC(c2ccc3c(c2)CCCO3)CC1)c1ccc2c(c1)OCCO2,BTGCFIMXVLUTOO-UHFFFAOYSA-N
rxn:2:69860:91384,COCCC(NC1CCC(Cc2ccc3c(c2)CCCC3)CC1)c1ccc2c(c1)OCCO2,ZDUZTHHNAJLNAI-UHFFFAOYSA-N
rxn:2:70618:85154,COCC1(CCNC2CCCCC2CCc2ccc3c(c2)OCO3)CCOCC1,XQFMFKFEAYRICW-UHFFFAOYSA-N
rxn:2:70820:118786,C[Si](C)(C)c1ccc(C2CC2CCNC2CCC(OC3CCCCC3)CC2)cc1,DIIDJLOAUSMXBX-UHFFFAOYSA-N
rxn:2:70820:118923,C[Si](C)(C)c1ccc(C2CC2CCNC2CCC(OC3CCCC3)CC2)cc1,ZVLHIAYBADFKSR-UHFFFAOYSA-N
rxn:2:70977:85527,Cc1ccc(C)c(C(CCN2CCCC(C)C2)NC[C@@H]2CCC[C@H]2F)c1,ZQBYPMVYAPTKHC-OXDUUTLMSA-N
rxn:2:73264:132036,COC1CC(CNC(CCN2CCOCC2)c2ccc3c(c2)OCCO3)C1,ZHZGAQUYWVTZLY-UHFFFAOYSA-N
rxn:2:73957:102181,COCc1c(CNC2CCC(C3(C4CCOCC4)COC3)CC2)oc2ccc(C)cc12,NKNDOWBTAWVKIJ-UHFFFAOYSA-N
rxn:2:73957:115341,COCc1c(CNC2CCOC3(CCN(CC(C)C)CC3)C2)oc2ccc(C)cc12,VQBNSFLNCPRRFA-UHFFFAOYSA-N
rxn:2:74138:77567,COC1CCC(CCNC2c3cccc(C)c3OCCC2CN2CCCC2)CC1,YVPPJPOLNPDJLJ-UHFFFAOYSA-N
rxn:2:74441:83608,COCCN1CCC(NOCCCc2cc3c(cc2C)OCCO3)CC1,FVCTYKQJVVBHIV-UHFFFAOYSA-N
rxn:2:76179:115706,CO[C@H]1CC[C@@H](CCCNC2CCN(C)C2Cc2cccc3c2OCO3)CC1,JCCLYMZJGCGUES-XVJQKTIWSA-N
rxn:2:78187:78858,Cc1cc(C)cc(CCC(N[C@H]2CC[C@@H]3[C@H](C2)C3(F)F)C2CCCCC2)c1,QWJQQSUAHYAOCC-SMAIGVGUSA-N
rxn:2:78620:100632,COC1(CNC(C)c2ccc(SC3CCOCC3)cc2)COCCOC1,IHVACOOGLSFQPZ-UHFFFAOYSA-N
rxn:2:79590:101989,CN(C)CC#CC(C)(C)NC1CCCCCN2CCCCC12,DODKOYZTBRHIRA-UHFFFAOYSA-N
rxn:2:79993:108398,COC1(CNC(COCC2CCOCC2)c2ccn(C)c2)CCCC(C)CC1,JVIUPQWJAZPBEC-UHFFFAOYSA-N
rxn:2:81504:115706,COC1(CNC2CCN(C)C2Cc2cccc3c2OCO3)CCC(C)CC1,DJZOZYVSTPHARV-UHFFFAOYSA-N
rxn:2:82377:97194,CC1COc2ccccc2C1NC1CCC(OCC2CCOCC2)CC1,DPVWLCDWMVIBSO-UHFFFAOYSA-N
rxn:2:82872:102604,CN1CCC(C(CNC2CCC(OCC3CC3)CC2)c2ccc3c(c2)OCO3)C1,QUUUPNAQQKKXJX-UHFFFAOYSA-N
rxn:2:84033:100639,COC1COc2c(C)cccc2C1NOC1CCN(CCN2CCOCC2)C1,INAVPVHQQWLBEB-UHFFFAOYSA-N
rxn:2:84033:82836,COC1COc2c(C)cccc2C1NCCC1CCCN(CC2CSC2)C1,MSENDPNWDFWERC-UHFFFAOYSA-N
rxn:2:84622:79973,COC1COc2cc(C)ccc2C1NCC1(COC2CCOCC2)CC1,QUVCZQDAGQBWFV-UHFFFAOYSA-N
rxn:2:85154:137084,COC1CCc2c1cc1c(c2NC2CCCCC2CCc2ccc3c(c2)OCO3)CCC1,XNMQSQGTHPJXGV-UHFFFAOYSA-N
rxn:2:85625:94193,CC(C)(CCONCC1CCCN1CC1CC1)c1ccc2c(c1)OCO2,ZEGNYIGHGKWKJP-UHFFFAOYSA-N
rxn:2:85923:115818,CN1CCC(CN2CCC(NCC3CCC(Oc4ccc5c(c4)OCO5)CC3)C2)CC1,DJUSEVNUFYTHMB-UHFFFAOYSA-N
rxn:2:85923:135834,COCCC(NCC1CCC(Oc2ccc3c(c2)OCO3)CC1)C1CCOCC1,BWUVMPQKBKKHJL-UHFFFAOYSA-N
rxn:2:85923:71349,COCCN1CCCC1CNCC1CCC(Oc2ccc3c(c2)OCO3)CC1,SKFJWFUCYSYZMV-UHFFFAOYSA-N
rxn:2:85923:85094,COC1COc2c(C(C)C)cccc2C1NCC1CCC(Oc2ccc3c(c2)OCO3)CC1,VFYLUPISXIFAKG-UHFFFAOYSA-N
rxn:2:86625:129874,COC(CCNC1CC2(C1)CN(C1CC1)C2)c1ccc2c(c1)OCCCO2,RMWYMDHBFKRLOC-UHFFFAOYSA-N
rxn:2:86625:69316,COC(CCNC1CCN(C2CCCC2)CC1)c1ccc2c(c1)OCCCO2,PFFRODJVSOORES-UHFFFAOYSA-N
rxn:2:86625:74463,COC(CCNC1CCN(C2CCOCC2)CC1)c1ccc2c(c1)OCCCO2,VAGDAOAZZSEINR-UHFFFAOYSA-N
rxn:2:86625:77709,COC(CCNC1CCN(CC2CCCCC2)CC1)c1ccc2c(c1)OCCCO2,MRENYBQYEPTZHP-UHFFFAOYSA-N
rxn:2:86625:98938,COC(CCNC1CCC2(CCN(C3CC3)CC2)C1)c1ccc2c(c1)OCCCO2,RLOJRNVAEGIXHM-UHFFFAOYSA-N
rxn:2:87072:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCC1CC2(COCCO2)C1,MMRALIAKQCLIBS-UHFFFAOYSA-N
rxn:2:87199:132855,CON1CCC(NCCC2(c3ccc4c(c3)OCCCO4)COC2)CC1,FZZASAJVTZRRPI-UHFFFAOYSA-N
rxn:2:89267:169348,COC1C(NC2CCSc3ccc(-c4ccccc4OC4CC4)cc32)COC12CCOCC2,WAYJKJIOZWXJBA-UHFFFAOYSA-N
rxn:2:89864:129526,COC1COc2ccc(NC(C)CCc3c4c(cc5c3OCCC5)OCCC4)cc2OC1,BKFFEZSYSUGZRP-UHFFFAOYSA-N
rxn:2:93658:120674,COCCc1ccc2c(c1)C(NC(CN1CCCC1)c1ccc3c(c1)OCO3)CCCO2,NKJYLVOPOPIPHY-UHFFFAOYSA-N
rxn:2:94255:82432,CC1CC(NOCC2CCOCC2)CCN1C1CCOc2ccccc21,LTQOIBOGSMIXND-UHFFFAOYSA-N
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rxn:2:100839:128918,COc1cc(C2CC2CNC(c2ccc3c(c2)CCCO3)C2COCCO2)cc2c1OCO2,QFCDYKKQTNMUSF-UHFFFAOYSA-N
rxn:2:100839:80088,COc1cc(C2CC2CNC(CC2=NCCO2)c2ccc3c(c2)OCO3)cc2c1OCO2,KSCHBUJPKPURBQ-UHFFFAOYSA-N
rxn:2:101257:113251,Cc1ccc(-c2c(C)n[nH]c2NC2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC[C@@]5(C)CC[C@@H]43)C2)cc1,CBSGBKKLFNLIKR-NOQAUDHLSA-N
rxn:2:103407:108619,CCCCN1CCCC(C(CC)N[C@H]2CC[C@H](N(C)C)C2)C1,DDRHTPKSWCYSDR-YBXZHIRMSA-N
rxn:2:104771:104496,Cc1ccc(OC2CCCCC2N(C)C)c(NC2CC3CCCN3C(C)(C)C2)c1,QUDWOSCXROXDEQ-UHFFFAOYSA-N
rxn:2:104771:112268,Cc1cc(C)c2c(c1)N(CCCNC1CC3CCCN3C(C)(C)C1)CC2,PONGRPSQTWXZKG-UHFFFAOYSA-N
rxn:2:104771:115630,Cn1cccc1CN1CCCC(CNC2CC3CCCN3C(C)(C)C2)C1,WSJDKAZZIKHMQS-UHFFFAOYSA-N
rxn:2:104771:119282,CN1CCOC(Cn2cc(NC3CC4CCCN4C(C)(C)C3)cn2)C1,SYTIIQPKMMFMQB-UHFFFAOYSA-N
rxn:2:104771:138806,Cc1ccc(NC2CC3CCCN3C(C)(C)C2)cc1CN1CCOCC1,UZYCYGTYIIBIDR-UHFFFAOYSA-N
rxn:2:105720:113251,Cn1nnc(-c2cccc(NC3CC[C@@]4(C)[C@@H](CC[C@H]5[C@@H]6CCC[C@@]6(C)CC[C@@H]54)C3)c2)n1,FFKKKSNXQDAHKI-VANMPTIESA-N
rxn:2:108619:112117,CCCC(N[C@H]1CC[C@H](N(C)C)C1)C1CCN(C(C)C)CC1,RFHIWKAAZLLOAQ-ADUPEVMXSA-N
rxn:2:108619:112416,CCCC(N[C@H]1CC[C@H](N(C)C)C1)C1CCCN(CC)C1,XZSNOVVLHUIQOG-SAGYGOJTSA-N
rxn:2:108619:114726,CC(CC(C)(C)C1CCCCC1)N[C@H]1CC[C@H](N(C)C)C1,VCKPBWCGJPJQKU-BEEDKBRMSA-N
rxn:2:108619:119178,CCCN1CCC(C(CC)N[C@H]2CC[C@H](N(C)C)C2)C1,BLJHJHYMSNBFGU-YZUHTNEWSA-N
rxn:2:108619:66844,CCCCN1CCC(C(CC)N[C@H]2CC[C@H](N(C)C)C2)C1,INJWGMJHXSYCCZ-SAGYGOJTSA-N
rxn:2:108619:77096,CCCCCC1C(C)CCC1N[C@H]1CC[C@H](N(C)C)C1,DNQLDMIIGGGGIZ-FWUSTWIJSA-N
rxn:2:108619:87738,CCCC(N[C@H]1CC[C@H](N(C)C)C1)C1CCCN1CC1CC1,GOBNCURNHLYWAA-YXWAVELNSA-N
rxn:2:113251:123587,Cn1nnnc1-c1cccc(NC2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC[C@@]5(C)CC[C@@H]43)C2)c1,MNKLJGIOJYCMIG-VANMPTIESA-N
rxn:2:115630:104771,Cn1cccc1CN1CCCC(CNC2CC3CCCN3C(C)(C)C2)C1,WSJDKAZZIKHMQS-UHFFFAOYSA-N
rxn:2:124767:128918,COc1ccc2c(c1)C1(CCO2)CC1NC(c1ccc2c(c1)CCCO2)C1COCCO1,KHYADKNDVUXNRT-UHFFFAOYSA-N
rxn:2:128918:129606,COCC(Cc1ccc2c(c1)OCCO2)NC(c1ccc2c(c1)CCCO2)C1COCCO1,KQFIFANUNWHZPA-UHFFFAOYSA-N
rxn:2:128918:147858,COc1ccc2[nH]c3c(c2c1)CCN(C)C3CNC(c1ccc2c(c1)CCCO2)C1COCCO1,CQZCAYZXTPNYLR-UHFFFAOYSA-N
rxn:2:129606:128918,COCC(Cc1ccc2c(c1)OCCO2)NC(c1ccc2c(c1)CCCO2)C1COCCO1,KQFIFANUNWHZPA-UHFFFAOYSA-N
rxn:2:140601:105408,CC(CCCN1CCCCCC1)N[C@H]1CC[C@@H](N(C)C)C1,JNIZMRWVDKIBKJ-UQJFVLDMSA-N
rxn:2:147858:128918,COc1ccc2[nH]c3c(c2c1)CCN(C)C3CNC(c1ccc2c(c1)CCCO2)C1COCCO1,CQZCAYZXTPNYLR-UHFFFAOYSA-N
rxn:2:66191:107522,COC1CC(C)(C)CCC1NCCC#Cc1ccc2c(c1)OCCCO2,ZMRIQMAJVDJYKQ-UHFFFAOYSA-N
rxn:2:66844:108619,CCCCN1CCC(C(CC)N[C@H]2CC[C@H](N(C)C)C2)C1,INJWGMJHXSYCCZ-SAGYGOJTSA-N
rxn:2:67296:82188,COCc1ccc(C2CC2CNC(C)c2ccc3c(c2)OCCOCCOCCO3)o1,OFLYUHKTPOVQOU-UHFFFAOYSA-N
rxn:2:67939:113251,Cc1cccc(-c2c(C)n[nH]c2NC2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC[C@@]5(C)CC[C@@H]43)C2)c1,KNDSLSAAVDHTQV-NOQAUDHLSA-N
rxn:2:67969:128918,COC(CNC(c1ccc2c(c1)CCCO2)C1COCCO1)c1ccc2c(c1)OCCO2,KUZUASFLQWZRJJ-UHFFFAOYSA-N
rxn:2:68333:86625,COC(CCNC1CCN(C)C2CCC12)c1ccc2c(c1)OCCCO2,SAFKAFJDHOKXMI-UHFFFAOYSA-N
rxn:2:68597:101725,COC1CCC2(CC1)CC(NCC#Cc1ccc3c(c1)OCCO3)CCO2,BJTQVKVJEMRCFP-UHFFFAOYSA-N
rxn:2:68597:165775,COC1CCC2(CC1)CC(Nc1onc(C(C)C)c1-c1ccc3c(c1)OCO3)CCO2,GIWBHXMHUZNCEW-UHFFFAOYSA-N
rxn:2:68731:75928,COc1nc(N(C)C2CCCC(C)C2)ccc1NCC1CC(C)(C)CCO1,MSYPIXXXWIRHSN-UHFFFAOYSA-N
rxn:2:69363:75928,COc1nc(N(C)C2CCCC(C)C2)ccc1NCC1CCCC(C)(C)O1,HQIWWNUKCVKYPA-UHFFFAOYSA-N
rxn:2:70839:113251,Cn1nnc(-c2ccc(NC3CC[C@@]4(C)[C@@H](CC[C@H]5[C@@H]6CCC[C@@]6(C)CC[C@@H]54)C3)cc2)n1,MXEFRRXEUCDOPA-VANMPTIESA-N
rxn:2:72060:100839,COc1cc(C2CC2CNC2CCCCC2c2ccc3c(c2)OCCO3)cc2c1OCO2,LUJYLOQWRNQDHK-UHFFFAOYSA-N
rxn:2:75928:68731,COc1nc(N(C)C2CCCC(C)C2)ccc1NCC1CC(C)(C)CCO1,MSYPIXXXWIRHSN-UHFFFAOYSA-N
rxn:2:76917:104771,Cc1cc(CN2CCOCC2)c(C)c(NC2CC3CCCN3C(C)(C)C2)c1,GMGRCGPTBXTAAM-UHFFFAOYSA-N
rxn:2:77096:108619,CCCCCC1C(C)CCC1N[C@H]1CC[C@H](N(C)C)C1,DNQLDMIIGGGGIZ-FWUSTWIJSA-N
rxn:2:80263:157490,COc1cc(C)c2[nH]c3c(c2c1)CC(C)CC3NC(c1ccc2c(c1)CCCO2)C1COCCO1,IHOVICWLVIBWEY-UHFFFAOYSA-N
rxn:2:82188:101709,COCc1ccc(C2CC2CNC(c2ccc3c(c2)OCCCO3)C2CCCCC2)o1,FPWNMGZIRLHWOB-UHFFFAOYSA-N
rxn:2:83222:120317,Cc1nn(C)c(N2CCC(C)(C)CC2)c1CNC1CCC2(CC1)COc1ccccc12,KJJIUDITBRPXLO-UHFFFAOYSA-N
rxn:2:83292:104771,CN(C)[C@H]1CCCC[C@H]1NC1CC2CCCN2C(C)(C)C1,JWFNICMVFBNPKH-BACDZXNISA-N
rxn:2:83453:91227,C[Si](C)(C)C1CCCC(NCc2cccc(N3CCCC4CCCCC43)n2)C1,PMLQQTJYKFKFBR-UHFFFAOYSA-N
rxn:2:84084:104771,Cc1cc(C)c2c(c1)CCN2CCCNC1CC2CCCN2C(C)(C)C1,CKGDQKIKNSRSPB-UHFFFAOYSA-N
rxn:2:84473:111836,COc1cc(C2CC2CCNC2CCN(c3ccc4c(c3)OCO4)CC2)cc2c1OCO2,OIXBLNQNKFSYMR-UHFFFAOYSA-N
rxn:2:84533:113251,Cc1[nH]c2c(NC3CC[C@@]4(C)[C@@H](CC[C@H]5[C@@H]6CCC[C@@]6(C)CC[C@@H]54)C3)cccc2c1C,CSOJEONFHXHLKP-FFOOPEBVSA-N
rxn:2:86625:131105,COC(CCNC1CCN(C)C2CCCCC12)c1ccc2c(c1)OCCCO2,YIVUYEGUAFSTCS-UHFFFAOYSA-N
rxn:2:86625:68333,COC(CCNC1CCN(C)C2CCC12)c1ccc2c(c1)OCCCO2,SAFKAFJDHOKXMI-UHFFFAOYSA-N
rxn:2:86625:80631,COC(CCNC1CCCC(c2cc3c(cc2C)OCCO3)C1)c1ccc2c(c1)OCCCO2,IPCDQXCZJWBNCE-UHFFFAOYSA-N
rxn:2:86964:100839,COc1cc(C2CC2CNC2CCN(c3ccc4c(c3)OCCCO4)C2)cc2c1OCO2,KXCMWWLKDIEDOP-UHFFFAOYSA-N
rxn:2:87654:104771,Cn1nc(C2C3CCCCC32)cc1NC1CC2CCCN2C(C)(C)C1,LGKLEPHPWVDFNQ-UHFFFAOYSA-N
rxn:2:90735:104771,Cc1ccc(CN2CCOCC2)cc1NC1CC2CCCN2C(C)(C)C1,BLPZFVDETLKZCR-UHFFFAOYSA-N
rxn:2:91323:169733,COc1cc2c(cc1-c1cccc3ncccc13)CCC2NCC1COCCOCCOCCOCCO1,NSRXNLSFSUQCSW-UHFFFAOYSA-N
rxn:2:92665:80088,COc1ccc2c(c1)C1(CCO2)CC1CNC(CC1=NCCO1)c1ccc2c(c1)OCO2,ZNSVRSUHQZWNDV-UHFFFAOYSA-N
rxn:2:93286:104771,Cc1cc(NC2CC3CCCN3C(C)(C)C2)ccc1CN1CCOCC1,DPJUUATYWHOXNX-UHFFFAOYSA-N
rxn:2:95680:112596,COc1cc2c(c3c1C(NCCC(c1ccc4c(c1)OCO4)C1CC1)CC(C)O3)CCO2,NDGWBAUQSUJSAO-UHFFFAOYSA-N
rxn:2:99233:113251,Cc1nn[nH]c1-c1ccc(NC2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC[C@@]5(C)CC[C@@H]43)C2)cc1,SOGDCDROZHSYHR-KVWWMEBPSA-N
rxn:2:99402:104771,Cn1nc(CCC2CCOC2)cc1NC1CC2CCCN2C(C)(C)C1,XRTYVXNACXRVTI-UHFFFAOYSA-N
00A428E5CB8CA1FB_2F5E3D27E45CE9BC_6026_UN,CC2=C1C=CC=NC1=C(C=C2)[S](=O)(=O)NC3=C(C=C(OC)C=C3)[N](=O)=O,YQBCSFYONZIRSR-UHFFFAOYSA-N
01E22C922DF3C3F8_FAD6A4F3BFB93888_6039_DP,CC(C)OCC(OCC2OCC1(CNC1)C2)C3=CC(=CC=C3)F,GVBPGHWNKKFCAN-UHFFFAOYSA-N
04815275E6B21622_512E6A195EB03CEC_6039_DP,O(CC1=CC=C(C=C1)C#CC(F)F)CC3OCC2(CNC2)C3,XLDDOPOLFJSVRU-UHFFFAOYSA-N
04E55A8F9A3F9147_FEEB8C03FCF78385_6039_UN,O(CC2COC1(CCCCC1)O2)CCSC3CCOCC3,HOSIKMNIMFGREY-UHFFFAOYSA-N
05917C306940EA7B_525D4E6C44441947_6038_DP,N(C1=CC2=C(C=C1)N=C(C#N)C=C2)C(C3CCNC34CC[S](=O)(=O)CC4)=O,NMCTXUOZRBTWHO-UHFFFAOYSA-N
05DAE00BCFA9B167_4E072FEF34AB07E8_6039_UN,CC(OCCC2COC1(CCCC1)O2)C3(CCCC3)C4=CC=CC=C4,IOVBVDDELACMAW-UHFFFAOYSA-N
07CE436960482A3A_D185F16AB13E5855_6041_UN,O=[N](=O)C1=C(C=CC(=C1)C2SCCS2)NC3=C(CC)C=CC(=C3)[S](=O)(=O)O,WVPXGCDMNNMVRA-UHFFFAOYSA-N
0923ED9B726A68DD_C218C5EE8C5B5ACF_6035_UN,O(C12CCCC(C1)C3=C(N2)C=CC=N3)C4=CC(=C(C=C4Br)Br)N,ZJQPQOPZYCXEMN-UHFFFAOYSA-N
09DE4419B06A475B_36808C0C5B37BAE1_6035_UN,O(C12CCCC(C1)C3=C(N2)C=CC=N3)C4=CC(=C(C=C4Cl)Cl)N,UMKLSYJIYHSMAA-UHFFFAOYSA-N
09E11C05FEF3418F_7CE303ED85B2B009_6041_DP,N1CCCC2=C1C=C(C(=C2)NCC34CCC(N3)CC4)F,FTMMXZYMGSUDHU-UHFFFAOYSA-N
0D096294ACF48DCA_753E88A562F20321_6035_UN,C[C@]45CC[C@H]2[C@@H](CC=C3C[C@@H](OC1=C(C(=CC=N1)Br)Cl)CC[C@]23C)[C@@H]4CC=C5C6=CN=CC=C6,QVHHGFVLJBTYTC-FLQCZVMJSA-N
0D9FECD9F3060FAA_FB5E16864CEB8B9A_6028_UN,N(CC1C2CC(CC1)OC2)[S](C3=NC4=C([N]3CCOC)C=CC(=C4)Cl)(=O)=O,FIDIIAKWKFAVIP-UHFFFAOYSA-N
0DF7E49091306D3E_1DFE4DD04D8D5D69_6038_DP,N4CC1=C(C=C(C=C1)OC(=O)CC2=C[NH]C3=C2C=C(C=C3)[N](=O)=O)C4,KBOFUZKTYLYJTG-UHFFFAOYSA-N
0E02ABC298112F65_EAD958918719149D_6039_UN,O(CCN2CCC1(COC1)CC2)CCC4COC3(CCCC3)O4,DHKNUKZGEPKWFM-UHFFFAOYSA-N
0E420FD863BBEF21_F92479EEEDDE00F5_6039_UN,O(CC2CCN(CC1=CC=CO1)CC2)CC3CC4(CO3)CCCCC4,IMUSOTFFDJOMKO-UHFFFAOYSA-N
0EA63CD88C026125_856FDD066B91726B_6039_UN,O(CC1(CCOCC1)C2=CC=CC=C2)CC(F)C3CCOCC3,VZBITQACWGALEZ-UHFFFAOYSA-N
10D8E94BB2026CA6_05503D0C2BD4EBDD_6038_DP,N(CC1=CSN=N1)C(C4=C(C2C3CC2CN3)OC=N4)=O,GWNOECZODDVFRZ-UHFFFAOYSA-N
110F1E60048EC356_324341F258DDAC19_6029_UN,C1N(CCC2(C1)C4CC3CC(CC2C3)C4)[S](C5=C(C)C=CC(=C5)CCl)(=O)=O,DKDSTEHYFRYQMW-UHFFFAOYSA-N
117BFAC84AA5E856_D1CFE66DBF5A0096_6039_UN,O(CC2CCOC1(CCOCC1)C2)CC3=CC=C(C=C3)CN4CCOCC4,GATPLQROENSMMW-UHFFFAOYSA-N
13BA6E85C35BC2B3_84829B15F353CFC3_6035_UN,C[C@]45CC[C@H]2[C@@H](CC=C3C[C@@H](OC1=C(C(=C(C=C1)Br)F)F)CC[C@]23C)[C@@H]4CC=C5C6=CN=CC=C6,XSESNDZBDIAGTQ-WEVMRKIBSA-N
159466FAD5127CC6_BC923F828B8A86A7_6039_DP,O(C[C@@H]2CN(CC1=CC=CC=C1)C[C@H]2F)CC4OCC3(CNC3)C4,IMNBKVHVNHIPFE-PXKIYYGHSA-N
17DD5CEBBCB69219_5F5956A8D5DE944D_6034_UN,O=C1C5=C(N=C(N1C[C@H]2[C@@H](CCNC2)C3=CC=C(C=C3)F)N4CCNCC4)CCCCC5,LUDIQYDHYNIMQD-FPOVZHCZSA-N
1A56CF5CAF6A80F8_1D5988C786968B74_6035_DP,N4CCN(CC(OC2=NC1=C(C(=N[N]1C)C)C(=C2)Cl)C3=CC=CO3)CC4,YOSAWNVJIUBWRR-UHFFFAOYSA-N
1E534B925A634180_C2A9227417517FCE_6029_UN,N(CC23CC1CC(CC(C1)O2)C3)[S](C5=C(OC)C=C4C(=NC=NC4=C5)Cl)(=O)=O,HULACCZSMXZJKN-UHFFFAOYSA-N
1F186F0EAB7DBBFC_CF77E508B69C4AA2_6029_UN,N(C1CC2(C1)C3CCC(C2)C3)[S](C4=CC=CC(=C4C)CBr)(=O)=O,HEWCZJYXCZIJLD-UHFFFAOYSA-N
1F8E8E09160F034D_E11FDC28B06A3E5B_6035_DP,CC(C)C1C2(CN1)C[C@H]([C@@H](C2)OC4=C(C=C3C=CC=CC3=N4)Br)N,MFWSJPWZMHWCSG-ZVOPMHIBSA-N
261905BE87E48EC8_7B70D0326CB4F1FD_6026_DP,O=[N](=O)C2=C1C=CC=NC1=CC=C2[S](=O)(=O)NC4=CC3=C(OCCNC3)C=C4,UHHCFPRBYIWJRR-UHFFFAOYSA-N
27A991E58B00796B_97F2DABB5BC5D693_6035_UN,C[N]1C=C(C=N1)C(OC2=NOC(=C2)C3CNC3)CC4CCCN4,DFWCBOYHVPILMG-UHFFFAOYSA-N
295841058F7A7C04_E8DE03E3EB1FF76A_6038_DP,N(C1=C[N](N=C1)C2=NC=CC=N2)C(C3CC4CNC3C=C4)=O,ULSNKRCIFJAFBI-UHFFFAOYSA-N
2978A7FC149AECFB_BDE25AF37D5B1C16_6038_UN,O(C1=C(C2=C(C=C1)[NH]C=C2)[N](=O)=O)C(=O)C4=C[N]3CCCC3=C4,VIBUORWTAKHUTN-UHFFFAOYSA-N
2B30E3B2EBCCB385_4572DC68C73B4BDF_7022_DP,CC1=C(C=C(C(=C1)NC2=NC(=N[N]2C)[C@H]3CCCN3)Cl)C4CC4,KGGUAVYYVNOVNI-CQSZACIVSA-N
2B5D3E28232B69A1_763D5D9AE0D80D3C_6035_UN,C[C@]45CC[C@H]2[C@@H](CC=C3C[C@@H](OC1=C(N=CC(=C1)F)Br)CC[C@]23C)[C@@H]4CC=C5C6=CN=CC=C6,OQVZVIHXSZQTTM-SAPQRMKNSA-N
2BBFD65C55E0DA2D_6C06EB2A0DBF0336_6039_UN,O(C1(CCCCC1)C2=CC=C(C=C2)F)CC34OCC(C)(CO3)CO4,DGDIYDMLIXVNFZ-UHFFFAOYSA-N
2C728598C0BCDC8E_1AF9B7831F00076F_6039_UN,O([C@@H]1CCCC[C@H]1O[C@@H]2CCCC[C@H]2F)CCSC3=CC(=C(C)C=C3)C,WLKIEXRHBFPUJE-GXRSIYKFSA-N
2CD9E5F51D79CC1D_F1871FDF02D548A2_6029_UN,N(C1=CC2=C(C=C1)N=C(O2)C3CC3)[S](C4=C[NH]C5=C4C=C([N](=O)=O)C=C5)(=O)=O,LWDAOKMVPZWMKG-UHFFFAOYSA-N
2F1A3BAFE40AD9DD_CE499AFA6323F301_6041_DP,CC(C)C1=C(C=C(C=C1)NC[C@@]23CCN[C@@H]2CCC3)F,SFAPVSUWQAPGPC-IAGOWNOFSA-N
3093CEECAB07A1D9_EBBAE784D65C2F98_6029_UN,N(C1=CC2=C(C=C1)CCOC2)[S](C4=C3C=NC=CC3=C([N](=O)=O)C=C4)(=O)=O,OSPDGFRMRSMSMO-UHFFFAOYSA-N
31D4956476C91425_03D736716BAC19C4_6029_UN,C1N(CCC2(C1)C4CC3CC(CC2C3)C4)[S](C5=C(C)C=CC(=C5)CBr)(=O)=O,MPYSIPODKFHMCM-UHFFFAOYSA-N
3435DD29FAB21ADB_E6357CE31A882214_6035_DP,CC(C)C1C2(CN1)C[C@H]([C@@H](C2)OC3=NSC4=C3C=CC(=C4)Br)N,FCNJMPXFNKYOFK-MZPXATCKSA-N
39890E89F1558E36_02CF91EA32152F01_6028_UN,C1C2CC3CC1CC(C2)N(C3)[S](C4=NC5=C([N]4CCC)C=CC(=C5)Cl)(=O)=O,IGIBQSFQFMVGST-UHFFFAOYSA-N
3C8A6FAE2428BA63_E42BDF1411A5B579_6041_UN,FC1=C(C=CC(=C1)NC[C@@H]3[C@@H](C2=CC=N[N]2C)N(CCC3)C4CC4)C#C,QSARIDCSOBBMSA-IERDGZPVSA-N
3EAFE31F0D47C4B0_78CCDD7B0DE63E67_6035_DP,C[N]1C=C(N=N1)[C@@H]2CNC[C@H]2OC3=CC(=C(C)C=C3C4CNCC4)Cl,OANYTOARZXANHR-AHLLLDNBSA-N
3F028C4722B3C827_2D3F432EEC0FEA9D_6041_UN,FC2=C1[NH]C=CC1=CC=C2NC3=CC=C(C=C3)SC4CCCC4,PHODYAXWXDBRMZ-UHFFFAOYSA-N
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442551812EA43DC9_FC4B4AFBC2B9CA91_6035_UN,O(C[C@H]1[C@@H](CNC1)C2CC2)C3=C(C=C(C)C=C3Br)CC=C,PVFARYKPKPBIPX-HOTGVXAUSA-N
448FEEBBE9535F7D_10C00DA68A4A9DA1_6029_UN,N(C1CC2(C1)C3CCC(C2)C3)[S](C4=CC=C(C(=C4CCl)F)Cl)(=O)=O,NIPMYMLYVWSGFC-UHFFFAOYSA-N
44AAEE35BCA0330B_CA9CE8F44E8633A0_6028_UN,N(C1C3C2CC(CC(C1)C2)C3)[S](C4=NC5=C([N]4CCC)C=CC(=C5)Cl)(=O)=O,VQOTUNQIKHPKQG-UHFFFAOYSA-N
4A139D067AF06EC3_9F1E454A25270970_6039_UN,C[C@@H](N3CCC(F)(COCC2COC1(CCCC1)O2)C3)C4=CC=CC=C4,GEKGTQJEFRVYOR-QHGAOEGBSA-N
4A9D273A3A742154_62A89DB4C10455C9_6035_UN,C[C@]45CC[C@H]2[C@@H](CC=C3C[C@@H](OC1=C(C)C=C(C(=C1)Br)F)CC[C@]23C)[C@@H]4CC=C5C6=CN=CC=C6,JWJCJAIHLARKPH-OJSVXTFUSA-N
4ADC81E5CC6A4E00_53C433E44ED15DCB_6028_UN,N(C1C2CC3CC1CC(C2)(F)C3)[S](C4=NC5=C([N]4CCC)C=CC(=C5)Cl)(=O)=O,BZFIFAVWQHZLMN-UHFFFAOYSA-N
4ADDB5D9174B2A92_308D8E2792DB6A55_6029_UN,N(C1=CC2=C(C=C1)C(=O)CCC2)[S](C3=C[NH]C4=C3C=C([N](=O)=O)C=C4)(=O)=O,TYQKPHABMAFHHR-UHFFFAOYSA-N
4D16994C1A561A39_2570BCB2972A6EDD_6034_UN,CCC(C)N=C1N(C(=CS1)C2=CC=C(C=C2)Cl)C[C@]34CCC[C@H]3NCC4,JPSCSFSWSGHSKV-AIEAQGLASA-N
4FD2781772DAD5B6_3913BBC8BB631F99_6039_UN,CCCCC3CCC(COCCC2COC1(CCCC1)O2)CC3,YBUXFZMZBSJDGV-UHFFFAOYSA-N
515D04FE1FDEF7AE_2C80BA90E5D79FA5_6039_UN,C[C@]2(COCC1=C(C=CC(=C1F)C)F)COC[C@H]3CCCN23,GOJFMNIMBJUORC-CXAGYDPISA-N
52BD1CF01C4B9AF2_DE29D90E85E316E4_6041_DP,CC(C)C2=C1N=C(C=C(C1=CC=C2)C)NCC(C3CCNCC3)F,ACNQMNPFDTVJBK-UHFFFAOYSA-N
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rxn:1:61916:31792,C[C@@]12C=CCC1C1CC[C@H]3C[C@@H](n4cc(Cc5ccccc5Cl)nn4)CC[C@]3(C)C1CC2,YORFNMDDIQRUJA-POUTVTQRSA-N
rxn:1:61916:3200,C[C@@]12C=CCC1C1CC[C@H]3C[C@@H](n4cc(Cc5ccc(Cl)c(Cl)c5)nn4)CC[C@]3(C)C1CC2,ANZNVIVWVWUGOZ-KTQDOPGBSA-N
rxn:2:103853:130400,CN(C)C1CCN(CCNC2CCC(OCCN3CCCC3)CC2)C1,DCNYWSNUWLODPZ-UHFFFAOYSA-N
rxn:2:104274:133317,COCC(CC1CCOCC1)NCCC1CCc2cccc(OC3CCC3)c21,SKXZPJXCOQIHDF-UHFFFAOYSA-N
rxn:2:105982:126823,Cc1ccc(C)c(CC2CCCCC2CCNC2CCC(C)CC2F)c1,HUDLUKVTXKLCPF-UHFFFAOYSA-N
rxn:2:108398:133170,Cn1ccc(C(COCC2CCOCC2)NCCC2CCCN3CCCCC23)c1,AWVDULQWZWIOQX-UHFFFAOYSA-N
rxn:2:109250:151726,COc1c2c(cc3c1C(CC(C)NOCCC1CCCCN1C1CCCCCC1)N(C)CC3)OCO2,SBCHWMWKQYHGKR-UHFFFAOYSA-N
rxn:2:109566:85527,Cc1ccc(C)c(C(CCN2CCCC(C)C2)NCC2CCCC2F)c1,ZQBYPMVYAPTKHC-UHFFFAOYSA-N
rxn:2:115418:70450,CCN1CC[C@@H](NC(COC2CCCCC2C)c2ccccc2C)[C@@H](F)C1,FIQALVZYABTMNU-LHGLLXLFSA-N
rxn:2:116158:140749,CN1CCCC(CCNC2CCc3cc(OCC4CCOCC4)ccc32)C2CCCCC21,CTIQBRVXNZWCKJ-UHFFFAOYSA-N
rxn:2:118124:108398,Cn1ccc(C(COCC2CCOCC2)NOCC2CCCCN2C2CCCCC2)c1,UQZVBYZULJJRER-UHFFFAOYSA-N
rxn:2:119240:137452,Cc1ccc(CCC(NCCN2CCC(F)C2)C2CCCCC2)c(C)c1,AHKCLZTUKZVKSY-UHFFFAOYSA-N
rxn:2:119916:82872,CN(CCNC1CCC(OCC2CC2)CC1)C1CCCCc2ccccc21,NAQLXGXVUJCVHK-UHFFFAOYSA-N
rxn:2:124615:130400,CN(C)CCN1CC(CNC2CCC(OCCN3CCCC3)CC2)C1,UAYBISYRVUCGMJ-UHFFFAOYSA-N
rxn:2:125559:99252,C[Si](C)(C)c1cccc(C#CCCNC2CC3(CCC4(CC4)CC3)C2)c1,HCKQRBIWXFTDJL-UHFFFAOYSA-N
rxn:2:126973:71513,CCC1CCCCC1OC1CCCCC1CNC1CCN(Cc2ccccc2)CC1F,IAKHPCPKBWMBIF-UHFFFAOYSA-N
rxn:2:127475:85527,Cc1ccc(C)c(C(CCN2CCCC(C)C2)NC[C@H]2CCCC[C@H]2F)c1,MNTYODCKBNPUDT-AHLCHZMLSA-N
rxn:2:133170:108398,Cn1ccc(C(COCC2CCOCC2)NCCC2CCCN3CCCCC23)c1,AWVDULQWZWIOQX-UHFFFAOYSA-N
rxn:2:133317:140527,COCC(CC1CCOCC1)NCCc1ccccc1C1CCN2CCCC12,SPPFWWGXYROZCX-UHFFFAOYSA-N
rxn:2:134844:151726,COc1c2c(cc3c1C(CC(C)NCCOC1CCCSC1)N(C)CC3)OCO2,XYLLVUNKZRNPJH-UHFFFAOYSA-N
rxn:2:140749:116158,CN1CCCC(CCNC2CCc3cc(OCC4CCOCC4)ccc32)C2CCCCC21,CTIQBRVXNZWCKJ-UHFFFAOYSA-N
rxn:2:66328:67039,CN(CCC1CCOCC1)C1CCCCC1NC1CCc2ccc(OCC3CC3)cc21,QCNXEDAMFDTLPV-UHFFFAOYSA-N
rxn:2:66674:102181,CCCN1CCCCC1CONC1CCC(C2(C3CCOCC3)COC2)CC1,WCVWSLRDXZUQBH-UHFFFAOYSA-N
rxn:2:67039:102766,CN(CCC1CCOCC1)C1CCCCC1NC1CCc2cc(OCC3CCC3)ccc21,RHKUBYQLJLXHDY-UHFFFAOYSA-N
rxn:2:67039:119935,CN(CCC1CCOCC1)C1CCCCC1NC1CCCc2cc(OCC3CC3)ccc21,SLXOWCGZYMEHLY-UHFFFAOYSA-N
rxn:2:67039:131804,CN(CCC1CCOCC1)C1CCCCC1NC1CCCc2ccc(OCC3CC3)cc21,OIIWKQZDDUMWHS-UHFFFAOYSA-N
rxn:2:67039:66328,CN(CCC1CCOCC1)C1CCCCC1NC1CCc2ccc(OCC3CC3)cc21,QCNXEDAMFDTLPV-UHFFFAOYSA-N
rxn:2:68214:85154,CN1CCC(COCCNC2CCCCC2CCc2ccc3c(c2)OCO3)CC1,NACCWSUJMWKCHL-UHFFFAOYSA-N
rxn:2:69184:88122,C[Si](C)(C)C1CC(NOCC2CCCN2Cc2ccccn2)C12CCC2,OEXHSYMVOYWEOT-UHFFFAOYSA-N
rxn:2:69585:94757,CN1CCCC(COCCNC2CCCC2CCc2ccc3c(c2)OCO3)C1,JLEQYCCZLVSBEM-UHFFFAOYSA-N
rxn:2:70347:108398,Cn1ccc(C(COCC2CCOCC2)NCCC2CCN3CCCC23)c1,ZBCPICNKACVRKY-UHFFFAOYSA-N
rxn:2:70347:73519,Cn1cccc1C(COCC1CCOC1)NCCC1CCN2CCCC12,CNVVNPXKYNGCHP-UHFFFAOYSA-N
rxn:2:70450:115418,CCN1CC[C@@H](NC(COC2CCCCC2C)c2ccccc2C)[C@@H](F)C1,FIQALVZYABTMNU-LHGLLXLFSA-N
rxn:2:70723:82855,Cc1cc(C)c(CCC2CCCCC2NC[C@@H]2CCCC[C@@H]2F)c(C)c1,MEQGYRBIBYFEEY-YYDBCWFGSA-N
rxn:2:70820:109037,C[Si](C)(C)c1ccc(C2CC2CCNCC2CCCN2C2CCCC2)cc1,BKFNPIFERLIXDA-UHFFFAOYSA-N
rxn:2:70820:126397,C[Si](C)(C)c1ccc(C2CC2CCNCC2CCCN2C2CCC2)cc1,ODHBFDSUBWAZRN-UHFFFAOYSA-N
rxn:2:71345:85527,Cc1ccc(C)c(C(CCN2CCCC(C)C2)N[C@@H]2CCCC[C@@H]2F)c1,RKGRKXAKBPMHBU-LWZIIBGRSA-N
rxn:2:71513:126973,CCC1CCCCC1OC1CCCCC1CNC1CCN(Cc2ccccc2)CC1F,IAKHPCPKBWMBIF-UHFFFAOYSA-N
rxn:2:71624:104940,C[Si](C)(C)C#Cc1ccc(NC2CCCCCCCCCCCC[C@H]3C[C@H]23)nc1,IYCIUPAJWWWOEU-JWDFLIAJSA-N
rxn:2:72101:77557,CC1CCCN(Cc2cccc(CNC3CCC(OC4CC4)CC3)c2)C1C,JBJYNNONBZAJOQ-UHFFFAOYSA-N
rxn:2:72478:85527,Cc1ccc(C)c(C(CCN2CCCC(C)C2)N[C@@H]2CCCC[C@H]2F)c1,RKGRKXAKBPMHBU-SSXYFDDISA-N
rxn:2:73519:70347,Cn1cccc1C(COCC1CCOC1)NCCC1CCN2CCCC12,CNVVNPXKYNGCHP-UHFFFAOYSA-N
rxn:2:74874:104274,CCN1CCCCCC1C1CCCC1NCCC1CCc2cccc(OC3CCC3)c21,VSZKYUXGNCMQDQ-UHFFFAOYSA-N
rxn:2:74945:151726,COc1c2c(cc3c1C(CC(C)NOCCC1CCCCN1C1CCCCC1)N(C)CC3)OCO2,IGIKKLQLCZYTSA-UHFFFAOYSA-N
rxn:2:75104:79556,Cc1cc(C)c(C#CCCNC2CCCN3[C@@H](CCC[C@H]3C)C2)cc1C,NWNXMWLLSJFLTK-NXIFTKICSA-N
rxn:2:75975:130400,CN(C)CC1CCN(CCNC2CCC(OCCN3CCCC3)CC2)C1,ZEBWZEMZYVJPLM-UHFFFAOYSA-N
rxn:2:76446:78888,CCCN1CCC(C)N(C)C(CCNC2CCCc3c(C)ccc(C)c32)C1,KRLZTZAPSDOKJN-UHFFFAOYSA-N
rxn:2:77284:80448,C[Si](C)(C)CN1CCCCC1CNCC1CCCCN1CC#Cc1ccccc1,INRIZIURDOELSK-UHFFFAOYSA-N
rxn:2:77557:72101,CC1CCCN(Cc2cccc(CNC3CCC(OC4CC4)CC3)c2)C1C,JBJYNNONBZAJOQ-UHFFFAOYSA-N
rxn:2:78888:137001,CCCN1CCC(C)N(C)C(CCNC2CCCCc3c(C)ccc(C)c32)C1,WCCYHVWMGMDJHU-UHFFFAOYSA-N
rxn:2:78888:76446,CCCN1CCC(C)N(C)C(CCNC2CCCc3c(C)ccc(C)c32)C1,KRLZTZAPSDOKJN-UHFFFAOYSA-N
rxn:2:79262:111125,Cc1ccc(CCC(NCCN2CCCC(F)C2)C2CCCC2)c(C)c1,OLSNCHDXXCFKPM-UHFFFAOYSA-N
rxn:2:79262:137452,Cc1ccc(CCC(NCCN2CCCC(F)C2)C2CCCCC2)c(C)c1,BDIVSNBQQRBMAQ-UHFFFAOYSA-N
rxn:2:79556:75104,Cc1cc(C)c(C#CCCNC2CCCN3[C@@H](CCC[C@H]3C)C2)cc1C,NWNXMWLLSJFLTK-NXIFTKICSA-N
rxn:2:79577:101768,Cc1cccc(C(CCN2CCCC(C)C2)NCC2CCCCC2F)c1,RZUCJNBSCLVJJL-UHFFFAOYSA-N
rxn:2:80448:77284,C[Si](C)(C)CN1CCCCC1CNCC1CCCCN1CC#Cc1ccccc1,INRIZIURDOELSK-UHFFFAOYSA-N
rxn:2:81764:115680,CCC(COCC1CCOC1)NOCC1CCCN1C,ZQLMBXUHGFVGJF-UHFFFAOYSA-N
rxn:2:81764:66007,CC(CCOCC1CCOC1)NOCC1CCCN1C,VULYDILUIWJMDU-UHFFFAOYSA-N
rxn:2:82855:114516,Cc1cc(C)c(CCC2CCCCC2NC[C@H]2CCCC[C@@H]2F)c(C)c1,MEQGYRBIBYFEEY-QKFAQNLISA-N
rxn:2:82855:91392,Cc1cc(C)c(CCC2CCCCC2NC[C@@H]2CCCC[C@H]2F)c(C)c1,MEQGYRBIBYFEEY-IIMZJVOLSA-N
rxn:2:82872:119916,CN(CCNC1CCC(OCC2CC2)CC1)C1CCCCc2ccccc21,NAQLXGXVUJCVHK-UHFFFAOYSA-N
rxn:2:84013:150690,COc1ccc2[nH]c3c(c2c1)CCC3NCCCC1CCCCN(C2CSC2)C1,NVZRVTZCGHNPKC-UHFFFAOYSA-N
rxn:2:85154:94757,CN1CCCC(COCCNC2CCCCC2CCc2ccc3c(c2)OCO3)C1,WXXCUBCEJPQMRQ-UHFFFAOYSA-N
rxn:2:85527:109566,Cc1ccc(C)c(C(CCN2CCCC(C)C2)NCC2CCCC2F)c1,ZQBYPMVYAPTKHC-UHFFFAOYSA-N
rxn:2:85527:121793,Cc1ccc(C)c(C(CCN2CCCC(C)C2)N[C@H]2CCCC[C@H]2F)c1,RKGRKXAKBPMHBU-PLISZXCSSA-N
rxn:2:85527:127475,Cc1ccc(C)c(C(CCN2CCCC(C)C2)NC[C@H]2CCCC[C@H]2F)c1,MNTYODCKBNPUDT-AHLCHZMLSA-N
rxn:2:88122:69184,C[Si](C)(C)C1CC(NOCC2CCCN2Cc2ccccn2)C12CCC2,OEXHSYMVOYWEOT-UHFFFAOYSA-N
rxn:2:88633:136895,CC(C)OCCN1CCC(NOCC2CN(C)CCO2)CC1,VYLOEQOBSPSFBU-UHFFFAOYSA-N
rxn:2:90559:104771,Cc1cc2c(cc1COCCNC1CC3CCCN3C(C)(C)C1)OCCO2,CTHCEABABKZIKS-UHFFFAOYSA-N
rxn:2:90884:91223,Cc1cccc(CCC(N[C@H]2CCCC[C@@H](F)C2)C2CCCCC2)c1C,AQFVGNMXPZKPHO-NHIDMIJISA-N
rxn:2:92443:69184,C[Si](C)(C)C1CC(NOCC2CCN(Cc3ccccn3)C2)C12CCC2,IRGZLVGILJRPPA-UHFFFAOYSA-N
rxn:2:93020:116028,CN(CC1CC1)CC1CCCCCC1Nc1ccc(C23CC(F)(C2)C3)cc1,QMKXRFBYOLDLAM-UHFFFAOYSA-N
rxn:2:93175:126823,Cc1ccc(C)c(CC2CCCCC2CCNC2CCN(C3CC3)CC2F)c1,FNUQGFFIBGEWQO-UHFFFAOYSA-N
rxn:2:94757:85154,CN1CCCC(COCCNC2CCCCC2CCc2ccc3c(c2)OCO3)C1,WXXCUBCEJPQMRQ-UHFFFAOYSA-N
rxn:2:94905:115706,CN1CCC(NCC2CCC(COC3CCCCC3)O2)C1Cc1cccc2c1OCO2,OGHBGRZLGIKUCD-UHFFFAOYSA-N
rxn:2:98413:108398,Cn1ccc(C(COCC2CCOCC2)NCCC2CCC3(CC2)COC3)c1,QZMYJOLSVOLQBD-UHFFFAOYSA-N
rxn:2:99006:130400,CN(C)CC1CCCN1CCNC1CCC(OCCN2CCCC2)CC1,OFKDOXQMDXAFMM-UHFFFAOYSA-N
004AE044E18ED0A9_6F26CE5EC812F1B1_7005_UN,[NH]2C1=CC=C(C=C1N=C2C3=C4C(=CC=C3)NCCO4)[N](=O)=O,MOYKBIGCDHSHAN-UHFFFAOYSA-N
010426679BAC4D88_34781D2D3FED77B4_6041_UN,COCOC1=C(C=C(C=C1F)F)NCC2(CCOCC2)C3=CC4=C(C=C3)OCO4,SNNPYYQYINXQSV-UHFFFAOYSA-N
0174D9E6E423723A_3C956C998D992496_6038_UN,N(CC1=CSC(=N1)C2=CC=C(C=C2)C#N)C(C3=C(C(=CC(=C3)[S](N)(=O)=O)Cl)F)=O,MHWDIYYGHPTIMX-UHFFFAOYSA-N
03FCD811BA9BE8EC_5895C2542C321495_6041_UN,C1(=CN=C(C=C1)N2CCSCC2)NCCCO[Si](C)(C)C,YOFZIMMDDCJXMI-UHFFFAOYSA-N
044F47088C5BFE8C_AA7907AC00F43CD7_6041_UN,O=[N](=O)C2=C1C(=CN=CC1=CC=C2)NC3=CC4=C(C=C3)COB4O,BDJRNIBXXIBWRM-UHFFFAOYSA-N
04605E147D55BE0F_15524628D9AB2146_6041_UN,CN1CCN(CC1)C5=C2C=CC=CC2=NC3=C(C=C(C=C3)NC4=C[N](N=C4CC)C)N5,LONZNYVWKXPGFH-UHFFFAOYSA-N
07406C4F222BD591_088B376563719EC2_6041_UN,O=[N](=O)C1=C(N=CC(=C1)NC3C2=C(C=C(OC)C=C2)OCC3)C#N,PMAJUGOOTKESGL-UHFFFAOYSA-N
080506D740C8EBA6_31D9581247D54681_6039_UN,COC1=C(C=C(C=C1)[S](=O)(=O)N)OCC2=CN=CC(=C2)C3=C(OC)C=CC(=C3)F,OYRDCGITZBMJMK-UHFFFAOYSA-N
087FEE535DC15F99_828F2FDAF1D1F21E_6034_UN,BrC2=C1N(C=C(C1=CC=C2)CC#N)CC3(CC)CCNCC3,DQFSSASVEKXEFQ-UHFFFAOYSA-N
091AAC70E74608DD_EFA05E1F149D5D31_6041_UN,O=[N](=O)C1=CC2=C(C=C1)N=C(C=C2)NC4C3=CC=CC(=C3OCCC4)OC,BUQPONQOUCWYCX-UHFFFAOYSA-N
0B8005B2CAD5FC20_D3562851CAE53A82_6038_UN,N(CC1=CC=C(S1)[S](=O)(=O)N)C(C3=CC(=C2N=CC=CC2=C3)OC)=O,CSUHTLPNHLMBSM-UHFFFAOYSA-N
0BAA0785712E7C39_6EF6056607A88BBD_6041_UN,CC1=C(C=CC(=C1)N2CCC[S]2(=O)=O)NCC3=CC=CC(=N3)N(C)C,UOILAQMFNZTQQA-UHFFFAOYSA-N
0D7689659918E622_6388A4ABCCD269AB_6038_UN,N(CC1=CC(=CC=C1)C#C)C(C2=C(C(=CC(=C2)[S](N)(=O)=O)Cl)F)=O,MWNCIYZOVHEGIS-UHFFFAOYSA-N
0F4BC542E7F634BB_BB9D0F994C0DC3EB_6041_UN,O=[N](=O)C2=C1[NH]N=CC1=CC(=C2)NC3=CC=CC4=C3N(C)CCC4,QXDZWLHALVNWEI-UHFFFAOYSA-N
0F686DDACFEFE313_8C3425BD27A3ECB4_6038_UN,COC1=CC3=C(C(=C1)NC(C2=C(C=C([S](N)(=O)=O)C=C2)F)=O)N=CC=C3OC,KRLGQYQYKJUFHD-UHFFFAOYSA-N
0F89BE325974C814_102F8A25E84C237D_6041_UN,C1(=C(C=CN=C1)C#N)NC2=C(OC)C=C(C=C2)N3CC[S](CC3)(=O)=O,MHXOQUYQTDVRSF-UHFFFAOYSA-N
0F89BE325974C814_CCBB860903F7ECC1_6041_UN,C1(=C(C=CN=C1)C#N)NC2=C(OC)C=C(C=C2)N3CC[S](CC3)(=O)=O,MHXOQUYQTDVRSF-UHFFFAOYSA-N
109BC035B83C83B4_EF191A6DB31C9755_7017_UN,N3([S](=O)(=O)C1=C(C=C(C=C1)Cl)Br)C4C2=C(C=C(C(O)=O)C=C2)C3CC4,VPYZEKCHQYBVRN-UHFFFAOYSA-N
110511C3E50163A4_745A0B5051795FD0_6038_UN,N(CC1=CC2=C(C=C1)OCC2)C(C3=CC=C(CN(C)C)[NH]3)=O,XRWRMJROYVATSR-UHFFFAOYSA-N
11A11BDADD117CF0_8331005680AC49AD_7019_UN,C(C3=NC2=C1C(=CC=CC1=CC=C2)N3)=CC[N+](C)(C)C,HXXKWOZOCRKHBR-UHFFFAOYSA-N
13965190D8601893_04361A5640C6D8A2_6035_DP,N2C[C@@H](OC1=C(C(C)(C)C)C=C(C=C1Br)I)[C@H](CC#N)C2,QVIGRZVHKFVBRF-QMTHXVAHSA-N
13E613AA3A881504_99D5C25F47A3B575_6041_UN,CN1CCN(CC1)C5=C2C=CC=CC2=NC3=C(C=C(C=C3)NCC4=NN=C[N]4CC)N5,BYYLHFKCDNWCGX-UHFFFAOYSA-N
14E4006D6BD9C72D_1F96C9BFAE01DF54_6038_UN,N(CC1=CC(=CC=C1)C#C)C(C2=C(C(=CC(=C2)[S](N)(=O)=O)Br)Cl)=O,VBCKTFQOGOVHSC-UHFFFAOYSA-N
1634DDF6D1C808E7_472C59CBD0E53A23_6041_UN,C2(=C1C=C[NH]C1=CC(=C2)C#N)NC3=CC(=C(OC)C=C3)N4CCC[S]4(=O)=O,FBRZVBXCDVDSPH-UHFFFAOYSA-N
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1D21486FA6C52920_C1A0FF0EB3FC280A_6041_UN,FC2=C(C=C1C=C[NH]C1=C2)NC3=CC4=C(C=C3)CN(C)CCN4C,CBLGXVAQRVSNMG-UHFFFAOYSA-N
1D21486FA6C52920_F71F258C15DC2276_6041_UN,FC2=C(C=C1C=C[NH]C1=C2)NC3=CC4=C(C=C3)CN(C)CCN4C,CBLGXVAQRVSNMG-UHFFFAOYSA-N
1D8BEAACA19A5F93_73D6197F0987348C_6041_UN,FC1=C(C=CC(=C1)NC2=C(C=CC(=C2)OC)C3CC3)N=[N]#N,WLOATUWYQRCQNI-UHFFFAOYSA-N
1D8BEAACA19A5F93_8AF222A86542202F_6041_UN,FC1=C(C=CC(=C1)NC2=C(C=CC(=C2)OC)C3CC3)N=[N]#N,WLOATUWYQRCQNI-UHFFFAOYSA-N
1E5663B65EB37A0E_3E0727915B54B9AC_7022_UN,C1(=CC2=C(N=C1)C(=CC=C2)F)NC34C(CCC3)CCC4,OLWFDCKCZPNOCK-UHFFFAOYSA-N
1EA524594B4225E2_E386FEE0820816E9_7019_UN,COC1(CCOC1)C4=NN=C(C=CC2=CC3=C(C=C2)[NH]C=C3)O4,RIJRFBQLDGXTQD-UHFFFAOYSA-N
1EC902CDA3C8C172_A4E21173A8E7FE3B_6041_UN,O=[N](=O)C1=CC(=C(C=C1)N2CCCC2)NC3=CN=CC(=C3)OC,QEJJOYZNUZPPCA-UHFFFAOYSA-N
1F01231F5324FA75_CCAD628488E36782_6038_UN,N(CC1ON=C(C1)C2=CC3=C(C=C2)OCC3)C(C5=CC4=C(C=C(N(C)C)C=C4)C=C5)=O,XOVKWXNBSHVRJD-UHFFFAOYSA-N
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34E1ED9D17758F67_D5BE20B0E540035C_6041_UN,O=[N](=O)C2=C1N=CC=C(C1=CC=C2)NC4C3=C(C=C(OC)C=C3)OCC4,VWOVQDMHGSIILO-UHFFFAOYSA-N
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rxn:2:101385:148300,CCOCC(NC(c1ccc2c(c1)COCO2)c1ccc2c(c1)COCO2)c1ccc2c(c1)OCCCO2,HDWJLUBKJZCHKY-UHFFFAOYSA-N
rxn:2:103518:112459,COCOc1ccc2c(c1)COCC2NCC1(c2ccc3c(c2)OCCO3)CCCCC1,NPXWZTOMTVBGNN-UHFFFAOYSA-N
rxn:2:103704:148300,COCCN1CCCC1CNC(c1ccc2c(c1)COCO2)c1ccc2c(c1)COCO2,JOIRSMLJQCROPD-UHFFFAOYSA-N
rxn:2:104513:112459,COCOc1ccc2c(c1)COCC2NCC(c1ccc2c(c1)CCO2)N1CCOCC1,ZHQLRMQODFSHTI-UHFFFAOYSA-N
rxn:2:112459:133440,COCOc1ccc2c(c1)COCC2NCC1(Cc2ccc3c(c2)OCCCO3)CCC1,FQFYNJOWALOCRU-UHFFFAOYSA-N
rxn:2:114556:77928,COCOc1cc2c(cc1C(C)NC1(C3(c4ccc5c(c4)OCCO5)COC3)CC1)CCO2,OFIFBAQRKPJINT-UHFFFAOYSA-N
rxn:2:118846:148300,COCCC1(NC(c2ccc3c(c2)COCO3)c2ccc3c(c2)COCO3)CCOCC1,SBCAHKRPESGMCN-UHFFFAOYSA-N
rxn:2:128282:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCC1CCCC2(CCOCC2)O1,TULOJUSASWPTJZ-UHFFFAOYSA-N
rxn:2:128918:120674,COCCc1ccc2c(c1)C(NC(c1ccc3c(c1)CCCO3)C1COCCO1)CCCO2,YDRCDKKFEWETSE-UHFFFAOYSA-N
rxn:2:133440:112459,COCOc1ccc2c(c1)COCC2NCC1(Cc2ccc3c(c2)OCCCO3)CCC1,FQFYNJOWALOCRU-UHFFFAOYSA-N
rxn:2:133440:77928,COCOc1cc2c(cc1C(C)NCC1(Cc3ccc4c(c3)OCCCO4)CCC1)CCO2,BVSOFVUMSMYAQV-UHFFFAOYSA-N
rxn:2:67061:77928,COCOc1cc2c(cc1C(C)NCC1CCC(c3ccc4c(c3)OCCO4)C1)CCO2,DOAZLTMKTKTXBZ-UHFFFAOYSA-N
rxn:2:75532:77928,COCOc1cc2c(cc1C(C)NC1CCCCCC1c1ccc3c(c1)OCCO3)CCO2,DGGNOIUKIJEOFO-UHFFFAOYSA-N
rxn:2:77928:114556,COCOc1cc2c(cc1C(C)NC1(C3(c4ccc5c(c4)OCCO5)COC3)CC1)CCO2,OFIFBAQRKPJINT-UHFFFAOYSA-N
rxn:2:77928:133440,COCOc1cc2c(cc1C(C)NCC1(Cc3ccc4c(c3)OCCCO4)CCC1)CCO2,BVSOFVUMSMYAQV-UHFFFAOYSA-N
rxn:2:77965:163274,COCOc1ccc(C)cc1-c1ccc2c(c1)CCC(NCC13COCCN1CCOC3)C2,IBHBJXFMSBQEMG-UHFFFAOYSA-N
rxn:2:79971:127114,COCCOc1ccc2c(c1)C(NCC1(c3ccc4c(c3)OCO4)CCOCC1)CCC2,BFLCQXIYVJMTCF-UHFFFAOYSA-N
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rxn:2:119097:127955,CC1CCOCCC1NCCN1CCC2COCC2C1,SUCVVPXSEYDQRM-UHFFFAOYSA-N
rxn:2:119276:79084,CC1CC2C(CC1NC1CCC3CCC1N3C)[C@H]1CC[C@@H]2C1,RZEFISCOSZJCTO-CFYDGGKESA-N
rxn:2:119375:119997,CCC(CN(C)C1CC1)NCCN1CCC(C)CC1C,YXMZPORWMCFIOH-UHFFFAOYSA-N
rxn:2:119997:119375,CCC(CN(C)C1CC1)NCCN1CCC(C)CC1C,YXMZPORWMCFIOH-UHFFFAOYSA-N
rxn:2:123455:92001,CC1(C)CCC(NCCN2CC3COCC3C2)C2CC21,DCSPOKFSYPSEEI-UHFFFAOYSA-N
rxn:2:132598:79084,CC1CC2C(CC1NC[C@@H]1CCCCN1C)[C@H]1CC[C@@H]2C1,AOMOPOFKZKLPEO-DJHQGEIDSA-N
rxn:2:138382:88988,CC1(C)CCC1NCCCN1CCOCC2CCCC21,DBDFBSSAZKCAGH-UHFFFAOYSA-N
rxn:2:67591:80978,CCSCCCC(C)NCC1C(OC)C12CCOCC2,AAIBUNYTCNXNBL-UHFFFAOYSA-N
rxn:2:70719:75112,CC1COCCN1CCCNC1CCN(C)C2CCCC12,MVBGIRBYERQOLG-UHFFFAOYSA-N
rxn:2:79084:119276,CC1CC2C(CC1NC1CCC3CCC1N3C)[C@H]1CC[C@@H]2C1,RZEFISCOSZJCTO-CFYDGGKESA-N
rxn:2:79084:132598,CC1CC2C(CC1NC[C@@H]1CCCCN1C)[C@H]1CC[C@@H]2C1,AOMOPOFKZKLPEO-DJHQGEIDSA-N
rxn:2:79084:91162,CC1CC2C(CC1NC[C@@H]1C[C@H]3CC[C@@H](C1)N3C)[C@H]1CC[C@@H]2C1,AONFNIGDSNQIKI-VTJAPRARSA-N
rxn:2:85076:84580,CN1CC2C3CCC(C(CNCC=NN(C)C)C3)C2C1,GZJPUBHUTKRKEP-UHFFFAOYSA-N
rxn:2:86160:119375,CCC(CN(C)C1CC1)NCCN1CC(C)CCC1C,VXQJSXWGCAPZFE-UHFFFAOYSA-N
rxn:2:86160:134591,CC1CCC(C)N(CCNC2CC(C)N(C)C(C)C2)C1,JERKMOQZBFHQLA-UHFFFAOYSA-N
rxn:2:88988:138382,CC1(C)CCC1NCCCN1CCOCC2CCCC21,DBDFBSSAZKCAGH-UHFFFAOYSA-N
rxn:2:91162:79084,CC1CC2C(CC1NC[C@@H]1C[C@H]3CC[C@@H](C1)N3C)[C@H]1CC[C@@H]2C1,AONFNIGDSNQIKI-VTJAPRARSA-N
rxn:2:92001:123455,CC1(C)CCC(NCCN2CC3COCC3C2)C2CC21,DCSPOKFSYPSEEI-UHFFFAOYSA-N
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rxn:2:100965:134238,CCC(CCCOC)NCCN(C)C1CCC(C)CC1,KFCCVWCOMLBRHW-UHFFFAOYSA-N
rxn:2:105383:108619,CCN(CC)CC1CC(C)CCC1N[C@H]1CC[C@H](N(C)C)C1,DWPPYGOCKBOYMZ-PEMIRCQUSA-N
rxn:2:106315:71073,CCN(CC)CC#CCCNC1CCC(OCOC)C1,UWDSQBBOQNVFIW-UHFFFAOYSA-N
rxn:2:108619:105383,CCN(CC)CC1CC(C)CCC1N[C@H]1CC[C@H](N(C)C)C1,DWPPYGOCKBOYMZ-PEMIRCQUSA-N
rxn:2:111571:92710,FC12CCCC(CC(Nc3ccc(N4CCN(C5COC5)CC4)cn3)C1)C2,TZYZQWZNZWSQFB-UHFFFAOYSA-N
rxn:2:115103:120067,CCc1ccc2c(c1)OCC(OC)C2NCc1cc(COC2CCCC(C)C2)c(C)o1,NIHPMFAFEHOMES-UHFFFAOYSA-N
rxn:2:115103:75692,COc1cc2c(cc1OC)C(NCc1cc(COC3CCCC(C)C3)c(C)o1)CC=N2,YZZLZUNXXHEQAJ-UHFFFAOYSA-N
rxn:2:117776:133180,CCCC(C)CC(NCCN(C)OC)C1CCCC(C)C1,VOPBEXZTOWROBS-UHFFFAOYSA-N
rxn:2:122103:82195,COC1(CCNC(c2cccc(CN3CCOCC3)c2)C2CCCCC2)COC1,DDEQHCIDSYZKHC-UHFFFAOYSA-N
rxn:2:122103:96859,COC1(CCNC(c2ccc(CN3CCOCC3)cc2)C2CCCC2)COC1,ZXTMOGBCVPRJON-UHFFFAOYSA-N
rxn:2:133180:117776,CCCC(C)CC(NCCN(C)OC)C1CCCC(C)C1,VOPBEXZTOWROBS-UHFFFAOYSA-N
rxn:2:68788:92710,FC12CCCC(CC(Nc3ccc(N4CCC5(CC4)COC5)nc3)C1)C2,AGPADBUFMCPORC-UHFFFAOYSA-N
rxn:2:71073:106315,CCN(CC)CC#CCCNC1CCC(OCOC)C1,UWDSQBBOQNVFIW-UHFFFAOYSA-N
rxn:2:71981:92710,FC12CCCC(CC(Nc3ccc(N4CCN(C5CC5)CC4)cn3)C1)C2,LVECGYIZDNOSIT-UHFFFAOYSA-N
rxn:2:72192:106446,COc1ccc2c(c1)OC(C1CC1)CC2NCCC1CCN(c2ccc3c(c2)OCO3)CC1,OUIICDGCFAUSQG-UHFFFAOYSA-N
rxn:2:72496:69184,C[Si](C)(C)C1CC(Nc2cc(COC3CCCCCC3)ccn2)C12CCC2,HGYKFGIRRHNCHD-UHFFFAOYSA-N
rxn:2:73371:80088,CN1CCC(CCONC(CC2=NCCO2)c2ccc3c(c2)OCO3)CC1,JYPKJSXUULAPMX-UHFFFAOYSA-N
rxn:2:75288:84473,COc1cc(C2CC2CCNC2CCN(c3ccc4c(c3)CCC4)CC2)cc2c1OCO2,KAAIPDGZZLWRLG-UHFFFAOYSA-N
rxn:2:75692:115103,COc1cc2c(cc1OC)C(NCc1cc(COC3CCCC(C)C3)c(C)o1)CC=N2,YZZLZUNXXHEQAJ-UHFFFAOYSA-N
rxn:2:78092:91402,COc1ccc2c(c1)OCC(OC)C2NCc1cc(CN(C)C2CCCCC2C)on1,MJIPJSNGGLRFKZ-UHFFFAOYSA-N
rxn:2:78813:137622,CC1(F)COCCC1NCC#Cc1csc(COC2CCCCC2)c1,CIZRRNGGGIFHEF-UHFFFAOYSA-N
rxn:2:82195:122103,COC1(CCNC(c2cccc(CN3CCOCC3)c2)C2CCCCC2)COC1,DDEQHCIDSYZKHC-UHFFFAOYSA-N
rxn:2:83419:122103,COC1(CCNC(c2cccc(CN3CCOCC3)c2)C2CCC2)COC1,ZXKCPCMBCUVNFH-UHFFFAOYSA-N
rxn:2:89267:158843,COc1ccc(C)c2c(CCC(C)NC3COC4(CCOCC4)C3OC)c[nH]c12,YZBHDXJVDZKQEH-UHFFFAOYSA-N
rxn:2:91402:78092,COc1ccc2c(c1)OCC(OC)C2NCc1cc(CN(C)C2CCCCC2C)on1,MJIPJSNGGLRFKZ-UHFFFAOYSA-N
rxn:2:92710:111571,FC12CCCC(CC(Nc3ccc(N4CCN(C5COC5)CC4)cn3)C1)C2,TZYZQWZNZWSQFB-UHFFFAOYSA-N
rxn:2:96859:122103,COC1(CCNC(c2ccc(CN3CCOCC3)cc2)C2CCCC2)COC1,ZXTMOGBCVPRJON-UHFFFAOYSA-N
066DC84D6D759999_2F2D5DD3728F77C5_6041_UN,CCOC1=C(C=C(C=C1)[N](=O)=O)NCC2=CC=C(CCN(C)C)C=C2,ZSBVYJSTZNSMJZ-UHFFFAOYSA-N
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091288F96E72C5F2_7AC0620C5AA555FB_7019_UN,C[N]1C(=NN=C1C=CC3=C2OCCC2=CC4=C3CCO4)C5CCC5,UEYNCOQOLXYPEL-UHFFFAOYSA-N
09E86AF71ADC11EE_5D92A5DF577C1A00_6041_UN,CC1=C(C=C(C=C1)NC2=C(COC)C=C(C=C2)[N](=O)=O)CC=C,ISINEYIQBCPMHY-UHFFFAOYSA-N
0A302F7A155D2523_D5F52E43B290507F_6041_UN,FC2=C1C=C[NH]C1=CC=C2NC[C@@H]4[C@@H](C3=CC=N[N]3C)N(CCC4)C5CC5,LRETVNXYPQZQQM-SZNDQCEHSA-N
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194185DD1ACE2F48_D0129DC54B4FCF53_6005_UN,CC1=C(C=C(C(=C1)C3=CC2=C(C=C(OCCOC)C=C2)C=C3)[N](=O)=O)C,UGSLTHIPRFJPSH-UHFFFAOYSA-N
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F6031CDCFCC2FDBF_39440655EEBC4261_7019_UN,C[N]1N=NC2=C1C=CC(=C2)C=CCC3CCCCC34OCCO4,JOCJZQLCQPJZRR-UHFFFAOYSA-N
F6B5A49B0302D4C4_A071049C070FD347_6029_UN,N(CC1C2CCC(C1)C2)[S](C3=CC=CC(=C3F)CCl)(=O)=O,ZJVRIQICSFMPQJ-UHFFFAOYSA-N
F7A5DFCE1D6C57AB_F80985C39E540D0C_7019_UN,ClC1=C(C=CC=C1Br)C=CC2=CC3=C(C=C2)C4(CC3)OCCO4,XVAFARKIURDYPN-UHFFFAOYSA-N
FB47DACE29C8E8A3_AC7225AECE6AC8B8_6039_UN,CC(OCC(OC)C1CCCOC1)C2=C(C=CC(=C2)C)OC(F)F,RHKVAQXMSKNLKH-UHFFFAOYSA-N
FC95CD98BC47064E_BB7887552168619A_6041_DP,C[N]1C(=CN=C1C2CCCCN2)NCC4C3CC3CC4,DBQSSRYCPGDNHB-UHFFFAOYSA-N
FF76CF627D5516C2_222E5BAAF306942E_6035_UN,CN1[C@H]4CC[C@@H]1C[C@H](OC2=C3C(=CC=C2Cl)C=CC=N3)C4,QBQOTUYVPPZLOP-WDNDVIMCSA-N
FFBE1BD3D71A7D08_0064EB0E550EFF43_6035_UN,O(C1C2CCC1C3CNCC23)C4=C(CN)C=CC=C4Cl,WSAHVDQOMJUGFY-UHFFFAOYSA-N
rxn:2:100639:141471,CC1CCCC(CNOC2CCN(CCN3CCOCC3)C2)N1C,XFGGHPNVQDINFT-UHFFFAOYSA-N
rxn:2:103675:112219,CN1CCCC(CC2CCC(NCc3ccnc(OC4COC4)c3)CC2)C1,NPEVCDJQBWVGSG-UHFFFAOYSA-N
rxn:2:105024:100601,CC[C@@H](CN(C)C)NC1CCN(CCC2CCCCC2)CC1C,LMPPRSFYDWRCGP-SYYJFZTOSA-N
rxn:2:105130:126131,CC(CCCN1CCCCC1)N[C@H]1CCC[C@@H](CN(C)C)C1,KTQSNSQXHITJMZ-CPSIJMPNSA-N
rxn:2:105130:66577,CC(C)N=C1CCCC1N[C@H]1CCC[C@@H](CN(C)C)C1,GRQLVDUPZXIQFF-CKDQBVIESA-N
rxn:2:105130:72692,CC(CCCN1CCCC1)N[C@H]1CCC[C@@H](CN(C)C)C1,NXYKYNRMKHOGEB-RWZMTBSZSA-N
rxn:2:105130:83110,CC(C)/N=C1/CCCC1N[C@H]1CCC[C@@H](CN(C)C)C1,GRQLVDUPZXIQFF-FLHHNCRDSA-N
rxn:2:105130:85798,CCC1CCCCCN1CCC(C)N[C@H]1CCC[C@@H](CN(C)C)C1,PSVJHULJZTZDEC-YZDRJCRTSA-N
rxn:2:105408:120633,CC(CCCN1CCCCCC1)N[C@H]1CC[C@@H](CN(C)C)C1,KWWHNXWXAWUDPB-CPSIJMPNSA-N
rxn:2:105952:110811,CN(CCc1ccccc1)C1CCC(NCC23CCC(F)(CO2)C3)CC1,QRTQTCGZVSONHD-UHFFFAOYSA-N
rxn:2:105952:123611,CN(Cc1ccccc1)CC1CCCCCC1NCC12CCC(F)(CO1)C2,CUINJNCSPMWYJU-UHFFFAOYSA-N
rxn:2:108619:92530,CCN1C2CCCC1CC(N[C@H]1CC[C@H](N(C)C)C1)C2,AJZZEBGHTPADHT-QWFZCGKBSA-N
rxn:2:108619:99520,CCC(C)CN(C)CC1CCCCCC1N[C@H]1CC[C@H](N(C)C)C1,HUKCOMDNKADHKM-SKRIXWLXSA-N
rxn:2:111089:129333,C[C@H]1CCCCN1CCCNC1CCCC(CN(C)C)C1,AAJLHGPKNZCNRU-AOCRQIFASA-N
rxn:2:112219:103675,CN1CCCC(CC2CCC(NCc3ccnc(OC4COC4)c3)CC2)C1,NPEVCDJQBWVGSG-UHFFFAOYSA-N
rxn:2:113704:65833,CC(CCCN1CCCC1C1CCCC1)NCC#CCN(C)C,NCTADIYKYJMIDF-UHFFFAOYSA-N
rxn:2:115504:132617,CN1CCN(c2cc3c(cc2NCC2CCCCN2CC2CC2)OCO3)CC1,PVVHEDJYUVUTSV-UHFFFAOYSA-N
rxn:2:115718:70424,CN(c1ccc2c(c1)OCO2)C1CCC(NC2CN3CCC2(F)CC3)CC1,VOUWSYXQBSIBIF-UHFFFAOYSA-N
rxn:2:120633:105408,CC(CCCN1CCCCCC1)N[C@H]1CC[C@@H](CN(C)C)C1,KWWHNXWXAWUDPB-CPSIJMPNSA-N
rxn:2:120633:126131,CC(CCCN1CCCCC1)N[C@H]1CC[C@@H](CN(C)C)C1,VXVRCRPVPGBJLY-RWZMTBSZSA-N
rxn:2:120633:72692,CC(CCCN1CCCC1)N[C@H]1CC[C@@H](CN(C)C)C1,SKJYXHXTBPVUQJ-FGJGXXMFSA-N
rxn:2:120670:91810,CN1CCc2ccccc2C1CNOCC1CCN(CC2CCCO2)CC1,QULWTYFLXWACKI-UHFFFAOYSA-N
rxn:2:126065:92710,CN(CCNC1CC2CCCC(F)(C2)C1)CC1CCOCO1,BQTFRYMCPMVMJU-UHFFFAOYSA-N
rxn:2:126131:120633,CC(CCCN1CCCCC1)N[C@H]1CC[C@@H](CN(C)C)C1,VXVRCRPVPGBJLY-RWZMTBSZSA-N
rxn:2:127131:120484,CN(C)[C@H]1CCCN(CCNC2CCSC3(CC3)C2)C1,HWKJREXIRKPZRI-LOACHALJSA-N
rxn:2:127131:88126,CN(C)[C@H]1CCCN(CCNC2CCC3(CCS3)CC2)C1,FKIKYRPRDFSWBW-CGZBRXJRSA-N
rxn:2:127131:95192,CN(C)[C@H]1CCCN(CCNC2CCC3(CSC3)C2)C1,DJCPYYOLIUTGKT-LOACHALJSA-N
rxn:2:132295:137784,CN1CCN(CC2CSC2)CC1CCNC(c1ncnn1C)C1CC1,MSILVPXULYCBGJ-UHFFFAOYSA-N
rxn:2:137784:132295,CN1CCN(CC2CSC2)CC1CCNC(c1ncnn1C)C1CC1,MSILVPXULYCBGJ-UHFFFAOYSA-N
rxn:2:139942:139987,CN1C2CC(NCC3(N(C)C)CCCCCCC3)CC1C2,KRBHMYXRSRYIDQ-UHFFFAOYSA-N
rxn:2:65833:113704,CC(CCCN1CCCC1C1CCCC1)NCC#CCN(C)C,NCTADIYKYJMIDF-UHFFFAOYSA-N
rxn:2:66153:105952,CN1CCC2(CC1)Oc1ccccc1C2CNCC12CCC(F)(CO1)C2,ACOGXXOFKVGSOF-UHFFFAOYSA-N
rxn:2:66577:105130,CC(C)N=C1CCCC1N[C@H]1CCC[C@@H](CN(C)C)C1,GRQLVDUPZXIQFF-CKDQBVIESA-N
rxn:2:67358:101298,CCC(C)C1CCC(N[C@H](CN(C)C)C2CCCCC2)C1,HSLQRCFUWRVJPJ-JVRIUJBMSA-N
rxn:2:67729:112589,CN1CCC(CC2CCN(CCNC3CCc4cc5c(cc43)OCO5)CC2)CC1,QTNOBKULLMZBBQ-UHFFFAOYSA-N
rxn:2:67729:99415,CN1CCC(CC2CCN(CCNC3COc4cc5c(cc43)OCO5)CC2)CC1,HGDXZGAERAJZSC-UHFFFAOYSA-N
rxn:2:67851:86367,CN1CCC(c2nnc(CNC3CCC(Cc4ccc5c(c4)CCCS5)CC3)o2)CC1,HFEKTANVKTYWMT-UHFFFAOYSA-N
rxn:2:68901:115818,CN1CCC(CN2CCC(NCCc3cc(C4CC4)nn3C)C2)CC1,XWZRJGHGPLQQNC-UHFFFAOYSA-N
rxn:2:69718:141518,CN1CCC2(CC1)CC(NCc1ccc(COC3CCOCC3)o1)CCO2,GJPUSSRQDRGNCD-UHFFFAOYSA-N
rxn:2:70322:86868,CN1CCCC1CC(CC1CCCN1C)NOCCCN1CCOCC1,UHAMKDPIVFPAAS-UHFFFAOYSA-N
rxn:2:70424:115718,CN(c1ccc2c(c1)OCO2)C1CCC(NC2CN3CCC2(F)CC3)CC1,VOUWSYXQBSIBIF-UHFFFAOYSA-N
rxn:2:70424:76117,CN(c1ccc2c(c1)OCO2)C1CCC(NC23CC4CC(F)(CC(F)(C4)C2)C3)CC1,NCLCAHPPZFLEIV-UHFFFAOYSA-N
rxn:2:70424:95421,CN(c1ccc2c(c1)OCO2)C1CCC(NC23CCCC(F)(C2)C3)CC1,BRIRXJQDLQOMFX-UHFFFAOYSA-N
rxn:2:71505:103675,CN1CCCC(CC2CCC(NCc3ccnc(OC4CCOC4)c3)CC2)C1,OLNRGCXMHCYILB-UHFFFAOYSA-N
rxn:2:72493:94499,CC(CCC1CCC1)N[C@@H]1CCCN(CCN(C)C)C1,LDIGLBFBXZEEME-OMOCHNIRSA-N
rxn:2:72692:105130,CC(CCCN1CCCC1)N[C@H]1CCC[C@@H](CN(C)C)C1,NXYKYNRMKHOGEB-RWZMTBSZSA-N
rxn:2:72692:120633,CC(CCCN1CCCC1)N[C@H]1CC[C@@H](CN(C)C)C1,SKJYXHXTBPVUQJ-FGJGXXMFSA-N
rxn:2:73364:111867,CC1CCC(N[C@H]2CCCN(CCN(C)C)C2)CC(C)C1,KEASUIZLLLVBRU-HLYMMOCJSA-N
rxn:2:73364:85798,CCC1CCCCCN1CCC(C)N[C@H]1CCCN(CCN(C)C)C1,SMUDHRKNOAAEJG-KBWCOIMZSA-N
rxn:2:73435:86868,CN1CCCC1CC(CC1CCCN1C)Nc1cc2c(cc1OCC1CC1)OCO2,RVQHHNZOIRYTIH-UHFFFAOYSA-N
rxn:2:76117:70424,CN(c1ccc2c(c1)OCO2)C1CCC(NC23CC4CC(F)(CC(F)(C4)C2)C3)CC1,NCLCAHPPZFLEIV-UHFFFAOYSA-N
rxn:2:78879:133328,CN1CCCC(ONC(CCN2CCCC2)c2ccc3c(c2)OCCO3)C1,LTWKIGKTUGIXJC-UHFFFAOYSA-N
rxn:2:81764:85154,CN1CCCC1CONC1CCCCC1CCc1ccc2c(c1)OCO2,ONCAKWKXGMANAU-UHFFFAOYSA-N
rxn:2:82711:86868,CN1CCCC1CC(CC1CCCN1C)NCc1ccnc(OCC2CC2)c1,WGHCFDYAOIRCFC-UHFFFAOYSA-N
rxn:2:83110:105130,CC(C)/N=C1/CCCC1N[C@H]1CCC[C@@H](CN(C)C)C1,GRQLVDUPZXIQFF-FLHHNCRDSA-N
rxn:2:83848:105810,CN1CC2CCC(Nc3nc(N(C)C4C5CC6CC(C5)CC4C6)no3)C2C1,IFWNHWRNNHCOTE-UHFFFAOYSA-N
rxn:2:83848:132559,CN1CCC(N2CCC(Nc3nc(N(C)C4C5CC6CC(C5)CC4C6)no3)CC2)CC1,XNGBEVLBWRYELU-UHFFFAOYSA-N
rxn:2:84530:90003,CN(C)CC12CCC(NC3CC4CC3S(=O)(=O)C4)(CC1)CC2,WHUSOAVBVOCBKP-UHFFFAOYSA-N
rxn:2:84577:85501,CCCN1C2CCCC1CC(N[C@H]1CC[C@@H]1N(C)C)C2,QZMKVYQAVAYVCA-WIJBJCKWSA-N
rxn:2:84662:86868,CN1CCCC1CC(CC1CCCN1C)NCc1ccnc(OC2CCCC2)c1,HABXVRNTPDPEJA-UHFFFAOYSA-N
rxn:2:84905:90375,CN(CCC1CCCN(C)C1)CNC1CCC2CCC1O2,ZDKAFDSAQZRKGL-UHFFFAOYSA-N
rxn:2:85154:81764,CN1CCCC1CONC1CCCCC1CCc1ccc2c(c1)OCO2,ONCAKWKXGMANAU-UHFFFAOYSA-N
rxn:2:85335:93020,CN(C)C1CCC2(CC1)CC(Nc1ccc(C34CC(F)(C3)C4)cc1)CCO2,LQDOHCBTSVGZKK-UHFFFAOYSA-N
rxn:2:85501:84577,CCCN1C2CCCC1CC(N[C@H]1CC[C@@H]1N(C)C)C2,QZMKVYQAVAYVCA-WIJBJCKWSA-N
rxn:2:85798:105130,CCC1CCCCCN1CCC(C)N[C@H]1CCC[C@@H](CN(C)C)C1,PSVJHULJZTZDEC-YZDRJCRTSA-N
rxn:2:86367:67851,CN1CCC(c2nnc(CNC3CCC(Cc4ccc5c(c4)CCCS5)CC3)o2)CC1,HFEKTANVKTYWMT-UHFFFAOYSA-N
rxn:2:86868:124680,CN1CCCC1CC(CC1CCCN1C)NOCCCC1CC1,HBTXCVMUJVKZNZ-UHFFFAOYSA-N
rxn:2:88126:127131,CN(C)[C@H]1CCCN(CCNC2CCC3(CCS3)CC2)C1,FKIKYRPRDFSWBW-CGZBRXJRSA-N
rxn:2:88365:126228,CC1CCCCC1N(C)CCCNC1CCC(C2COC2)CC1,BABJTIZUCXAUCA-UHFFFAOYSA-N
rxn:2:88633:85154,CN1CCOC(CONC2CCCCC2CCc2ccc3c(c2)OCO3)C1,NFCDTINHTMSDDJ-UHFFFAOYSA-N
rxn:2:88633:92129,CN1CCOC(CONC(CCN2CCCCC2)c2ccc3c(c2)CCC3)C1,CMHBJBCCCJCEME-UHFFFAOYSA-N
rxn:2:89427:137784,CN1CCN(CCC2CSC2)CC1CNC(c1ncnn1C)C1CC1,QBHGXKMXPXHKNQ-UHFFFAOYSA-N
rxn:2:89753:103675,CN1CCCC(CC2CCC(NCc3ccc(OC4COC4)nc3)CC2)C1,NYSUMJVTBNOXMC-UHFFFAOYSA-N
rxn:2:91810:120670,CN1CCc2ccccc2C1CNOCC1CCN(CC2CCCO2)CC1,QULWTYFLXWACKI-UHFFFAOYSA-N
rxn:2:92094:134300,CN1CCC(c2cnc(C3(CNC4CCCC5CSCC54)CC3)[nH]2)C1,FGGTULPPEDCXOS-UHFFFAOYSA-N
rxn:2:92530:108619,CCN1C2CCCC1CC(N[C@H]1CC[C@H](N(C)C)C1)C2,AJZZEBGHTPADHT-QWFZCGKBSA-N
rxn:2:92710:126065,CN(CCNC1CC2CCCC(F)(C2)C1)CC1CCOCO1,BQTFRYMCPMVMJU-UHFFFAOYSA-N
rxn:2:93547:92710,CN(c1ccc2c(c1)OCO2)C1CCCCC1NC1CC2CCCC(F)(C2)C1,FBCPCGQNSYDGAE-UHFFFAOYSA-N
rxn:2:94286:131521,CC1CN(CCNC2CCOC(C3CCCC3)C2)CC(C)N1C,QPONBSXDSCCLIX-UHFFFAOYSA-N
rxn:2:94499:130174,CC1CCC(CCC(C)N[C@@H]2CCCN(CCN(C)C)C2)CC1,CUTUQWNAHKTSBN-YSFGRKDWSA-N
rxn:2:94499:72493,CC(CCC1CCC1)N[C@@H]1CCCN(CCN(C)C)C1,LDIGLBFBXZEEME-OMOCHNIRSA-N
rxn:2:95192:127131,CN(C)[C@H]1CCCN(CCNC2CCC3(CSC3)C2)C1,DJCPYYOLIUTGKT-LOACHALJSA-N
rxn:2:95421:70424,CN(c1ccc2c(c1)OCO2)C1CCC(NC23CCCC(F)(C2)C3)CC1,BRIRXJQDLQOMFX-UHFFFAOYSA-N
001680761E5E0BE2_7532446B8CBDA15C_6041_UN,COC1=CC4=C(C(=C1)NC3=C2C=CC=NC2=C(C=C3)[N](=O)=O)CCCC4=O,RTVQKIKWOWDYAL-UHFFFAOYSA-N
010FD1BA0B486D32_2686488575776CF4_6029_UN,N(C1C2CC3CC1CC(C2)(F)C3)[S](C4=CC(=CC(=C4)F)F)(=O)=O,WCISBLGTCJJDKT-UHFFFAOYSA-N
01575F4F3D8F69F2_64D3C5DF515ACE9F_6029_UN,N(C1=CC(=C(C=C1)F)C2CC2)[S](C3=CC=CC(=C3I)F)(=O)=O,NCAQKGKZEVKGGT-UHFFFAOYSA-N
03FA3673B922740C_E5B9DA53B6F34ACF_6035_DP,N1CCC3(CC1)OC4(COC2=C(C=CC=C2F)Cl)CC3(N)C4,HDCXGPUFZQUKGD-UHFFFAOYSA-N
071C62525F2E6DD6_9628700B43DDEE1A_6026_UN,CCC1=C(C=CC(=C1)[S](=O)(=O)NC2=CC(=C(C=C2)C(C)C)OC)Br,VHUGDHBQQGZHSC-UHFFFAOYSA-N
0C50313DF2F33310_2FD879BC7ADD7AD7_6004_UN,CCCNC1=C(C=C(C=C1)C2=CC=C(N[S](C)(=O)=O)C=C2)C#N,RNCVTYHMHHEGIU-UHFFFAOYSA-N
0CD99745686A2F1C_1A4245C0CEF10BA0_6026_UN,CC1=C(C=CC(=C1)[S](=O)(=O)NCC2=CC(=C(C=C2)F)COC)Cl,CMWJIPRPSJQJLU-UHFFFAOYSA-N
0F41D549CC62EAD1_EB04BF58F146CCB2_6041_UN,C1(=CC2=C(C=C1)CC(=O)CC2)NC3=CC(=C(C=C3)F)[N](=O)=O,UMVDYGMLZLWWQI-UHFFFAOYSA-N
0F41D549CC62EAD1_EE87E8E453EE6AA6_6041_UN,C1(=CC2=C(C=C1)CC(=O)CC2)NC3=CC(=C(C=C3)F)[N](=O)=O,UMVDYGMLZLWWQI-UHFFFAOYSA-N
12973019534FEF36_5B279D1AFC3CAAD6_6029_UN,OC(=O)C1C2N(CC(C1)C=C2)[S](C3=CC=CC(=C3CBr)CBr)(=O)=O,RHNARHUDWDLONZ-UHFFFAOYSA-N
12D443A0393FF453_891EA862EFCF875C_6035_DP,N1CCC3(CC1)OC4(COC2=C(C=CC=C2F)Br)CC3(N)C4,NVTBTEUJUBUMLZ-UHFFFAOYSA-N
16051FAF92A5B639_4AA6C6D8022AD9EF_6041_UN,C1(=CC2=C(C=C1)CCCC(=O)C2)NC3=CC(=C(C=C3)F)[N](=O)=O,DPRVZJONQCUHLQ-UHFFFAOYSA-N
174AF2442F204042_75B9E035425064D6_6026_UN,CC1=C(C=CC(=C1)[S](=O)(=O)NCC2=CC(=C(C=C2)F)COC)Br,NCKXHJURHGIYHP-UHFFFAOYSA-N
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1942283DED33C8FD_8255F3450A2E0E29_6041_UN,COC1=CC(=C(C=C1)[N](=O)=O)NC2=CC3=C(C=C2)CCCC=C3,UDNBGCOJRPYEEM-UHFFFAOYSA-N
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1E61BE330CF4F425_39A16A84F059C902_6041_UN,COC1=C(C(=CC=C1)NC2=CN=C(C=C2)N3CCCC3)[N](=O)=O,HVFMOGKCZUYDQY-UHFFFAOYSA-N
1E8286B5C01103C2_EF6A29E139855300_7022_UN,COC1=CC(=C(C=C1)NC2=CC3=C(C=C2)C[S](=O)(=O)C3)CN(C)C,GONJWUXIZSTNEF-UHFFFAOYSA-N
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2023AFFBD0AAF2AD_40758CE1C18645B3_6041_DP,CCOC1=CC(=C(C=C1)NC3=C2CCNC2=CC=C3)[N](=O)=O,ZDWKDEOORQLPEZ-UHFFFAOYSA-N
211F716BFE895F32_A31F1FDCD881DC25_6004_UN,FC2=C1C=CNC(C1=CC=C2C3=CC=C(C=C3)CN4CCCCC4)=O,FWRHQTPLAPERQF-UHFFFAOYSA-N
21A7BF0D4DB467F1_AB6A34A9A9BE4F7A_6039_UN,O([C@H]2CC1(CCC1)OC3=C2C=C(C=C3)F)CC4=CC=CC5=C4OC(C)(C)C5,CHTQQNKPAQYTCV-FQEVSTJZSA-N
22A696427CA6792F_8BE86A51F3FC9673_6035_DP,N1CC3(C1)OC4(COC2=C(N)C=CC=C2Cl)CC3(N)C4,PNOSVLOSFQRAMT-UHFFFAOYSA-N
22F99C89F2CF3221_860B627C9BD234A6_7019_UN,COCC3(C=CC1=CC=C(S1)C2OCCO2)CCOCC3,RHSQMOYMTZYUIX-UHFFFAOYSA-N
2406D5BE1F1BC6DC_3D4FA88185646895_6041_UN,COC1=C(C(=CC=C1)NC2=CN=C(C=C2)N3CCCCC3)[N](=O)=O,XOCHYQVXIKDZLU-UHFFFAOYSA-N
24C872F58B9EF375_B642ACA5B28FE6DC_6028_UN,N(C2=C1C3CCC(C1=CC=C2)O3)[S](C4=C(F)C=CC=C4Cl)(=O)=O,MRDVTNVHHSMKFJ-UHFFFAOYSA-N
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rxn:2:104771:121821,CN(C)[C@@H]1CC[C@@H](NC2CC3CCCN3C(C)(C)C2)C1,SBXMCNSOXDULHF-YHNBSYBMSA-N
rxn:2:109152:141976,CN(C)CCN1CCC(NC2CCCC3CCCN32)C(C)(C)C1,DCUQYADFRLOWSV-UHFFFAOYSA-N
rxn:2:124924:68597,COC1CCC2(CC1)CC(NCc1cccc(CN3CCOC(C)C3)c1)CCO2,BZZCBEUDHYQXKW-UHFFFAOYSA-N
rxn:2:141976:109152,CN(C)CCN1CCC(NC2CCCC3CCCN32)C(C)(C)C1,DCUQYADFRLOWSV-UHFFFAOYSA-N
rxn:2:161898:68597,COC1CCC2(CC1)CC(NCc1ncc(-c3ccc4c(c3)OCCCO4)o1)CCO2,FAXSYJZFRCSNRV-UHFFFAOYSA-N
rxn:2:67518:86625,COC(CCNC1CCOC2(CCCCC2)C1)c1ccc2c(c1)OCCCO2,MZMBIWUBUORPQX-UHFFFAOYSA-N
rxn:2:68597:124924,COC1CCC2(CC1)CC(NCc1cccc(CN3CCOC(C)C3)c1)CCO2,BZZCBEUDHYQXKW-UHFFFAOYSA-N
rxn:2:68597:142741,COC1CCC2(CC1)CC(Nc1nc(C(C)C)c(-c3ccc4c(c3)CCO4)o1)CCO2,BBJXZBYNZRCUBG-UHFFFAOYSA-N
rxn:2:68597:161898,COC1CCC2(CC1)CC(NCc1ncc(-c3ccc4c(c3)OCCCO4)o1)CCO2,FAXSYJZFRCSNRV-UHFFFAOYSA-N
rxn:2:68597:95680,COC1CCC2(CC1)CC(NCCC(c1ccc3c(c1)OCO3)C1CC1)CCO2,STQWEUFJRKRBHF-UHFFFAOYSA-N
rxn:2:69184:79750,Cn1ccc(CN2CCCN(CCNC3CC([Si](C)(C)C)C34CCC4)CC2)c1,HDXWAVAXNUQJEQ-UHFFFAOYSA-N
rxn:2:69267:86625,COC(CCNC1CCOC2(CCCC2)C1)c1ccc2c(c1)OCCCO2,IQDRYENXLGUABI-UHFFFAOYSA-N
rxn:2:71366:158038,COCOc1ccc(C)cc1-c1cccc2c1C(NCC1CC3(CCCCCCC3)O1)CO2,GCFAUUAUNLKUDY-UHFFFAOYSA-N
rxn:2:71548:123027,CO[C@@H]1COCCC1NCCN1CCC1c1ccc2c(c1)OCCCO2,RPBOBWNIMOZMOQ-LBXVMSDZSA-N
rxn:2:71548:85942,COC1CC(NCCN2CCC2c2ccc3c(c2)OCCCO3)C12CCC2,UFQROWNYCMKFKK-UHFFFAOYSA-N
rxn:2:71548:89746,COC1CCC2(CC(NCCN3CCC3c3ccc4c(c3)OCCCO4)C2)C1,JGSNCCXKQOWTCK-UHFFFAOYSA-N
rxn:2:73183:78449,COC1COCCC1NCc1cc(CN2CCCOC(C)C2)c(C)o1,SOKNHPMDNVMCLX-UHFFFAOYSA-N
rxn:2:77965:77928,COCOc1cc2c(cc1C(C)NCC13COCCN1CCOC3)CCO2,UHLYTOJEQZQMML-UHFFFAOYSA-N
rxn:2:78449:73183,COC1COCCC1NCc1cc(CN2CCCOC(C)C2)c(C)o1,SOKNHPMDNVMCLX-UHFFFAOYSA-N
rxn:2:79750:104771,Cn1ccc(CN2CCCN(CCNC3CC4CCCN4C(C)(C)C3)CC2)c1,JIRXRQLGYXVTQV-UHFFFAOYSA-N
rxn:2:79750:69184,Cn1ccc(CN2CCCN(CCNC3CC([Si](C)(C)C)C34CCC4)CC2)c1,HDXWAVAXNUQJEQ-UHFFFAOYSA-N
rxn:2:86625:105180,COC(CCNC1CCC2(CC1)COC2)c1ccc2c(c1)OCCCO2,YKJMAHWYEGTBAF-UHFFFAOYSA-N
rxn:2:86625:121031,COC(CCNC1CCOCC12CCCC2)c1ccc2c(c1)OCCCO2,HVNVQOPVYAJRHP-UHFFFAOYSA-N
rxn:2:86625:124110,COC(CCNC1CCSC2(COC2)C1)c1ccc2c(c1)OCCCO2,NUGUABREQWPTNI-UHFFFAOYSA-N
rxn:2:86625:141084,COC(CCNC1CCOC2(CCCSC2)C1)c1ccc2c(c1)OCCCO2,VWOSANXIVDUMLP-UHFFFAOYSA-N
rxn:2:86625:67518,COC(CCNC1CCOC2(CCCCC2)C1)c1ccc2c(c1)OCCCO2,MZMBIWUBUORPQX-UHFFFAOYSA-N
rxn:2:86625:69267,COC(CCNC1CCOC2(CCCC2)C1)c1ccc2c(c1)OCCCO2,IQDRYENXLGUABI-UHFFFAOYSA-N
rxn:2:86625:83449,COC(CCNC1CC2(CCCCO2)C1)c1ccc2c(c1)OCCCO2,HLZLIXJPXJSQSO-UHFFFAOYSA-N
rxn:2:86625:85879,COC(CCNC1COC2(CCOCC2)C1)c1ccc2c(c1)OCCCO2,RMOASKORDMKZLC-UHFFFAOYSA-N
rxn:2:86625:86491,COC(CCNC1CCC2(CCOC2)C1)c1ccc2c(c1)OCCCO2,GFJGAIYHBBQZLT-UHFFFAOYSA-N
rxn:2:86625:96639,COC(CCNC1CCC2(CCCO2)CC1)c1ccc2c(c1)OCCCO2,YPGKOXCANHLRHO-UHFFFAOYSA-N
rxn:2:87753:100839,COc1cc(C2CC2CNC2CCN(CC3CCC3)C2)cc2c1OCO2,LDLGRQHONAIDDN-UHFFFAOYSA-N
rxn:2:91487:97918,COCOC1CCCC1NCCC1(c2cc3c(cc2C)OCO3)COC1,KIYRZZXKTNHSEF-UHFFFAOYSA-N
rxn:2:92848:121694,CN(C)CCN1CCCC1CNC1CCN2CCCC12,DMWXCQNLDWHHQK-UHFFFAOYSA-N
rxn:2:94145:104771,CN(C)[C@H]1CCCC[C@H]1CNC1CC2CCCN2C(C)(C)C1,JIBAEECRBIQXEK-BFWZDYSYSA-N
rxn:2:95680:68597,COC1CCC2(CC1)CC(NCCC(c1ccc3c(c1)OCO3)C1CC1)CCO2,STQWEUFJRKRBHF-UHFFFAOYSA-N
rxn:2:96893:141281,CN(C)CCN1CCOCC1CNC1CCCN2CCCC12,PSCHROPBKNMYLN-UHFFFAOYSA-N
rxn:2:97324:112596,COc1cc2c(c3c1C(NC(CN1CCCCC1)c1ccc4c(c1)OCO4)CC(C)O3)CCO2,VIGLKNHXWIJJQI-UHFFFAOYSA-N
rxn:2:97918:91487,COCOC1CCCC1NCCC1(c2cc3c(cc2C)OCO3)COC1,KIYRZZXKTNHSEF-UHFFFAOYSA-N
rxn:2:98787:160157,COC1COCCC1CNC(CCN1CCC(C)CC1)c1ccc2c(c1)OCCO2,MMKSLQAKASGKLP-UHFFFAOYSA-N
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rxn:2:107887:79590,CN(C)CCCONC1CCCCCN2CCCCC12,WOAIBDUFWWBTHN-UHFFFAOYSA-N
rxn:2:108775:109191,CN1CCOC(c2ccc[nH]2)C1CCNC1CCCN2CCCC2C1,PCHQMTLQHYPXKX-UHFFFAOYSA-N
rxn:2:115914:85942,CCN(CCNC1CC(OC)C12CCC2)[C@H]1CCCN(C)C1,AORFDDSAMQQRRP-GTPINHCMSA-N
rxn:2:136189:76539,CC(CCCN(C)C1CCCC1)N[C@@H]1CC[C@H](N(C)C)C1,RATPURHOBGAIHZ-IDCZIQLBSA-N
rxn:2:67358:115775,CC(CCCC1CC1)N[C@H](CN(C)C)C1CCCCC1,JNLHURJWTCGSKH-KPMSDPLLSA-N
rxn:2:67358:87728,CN(C)CC1CC(N[C@H](CN(C)C)C2CCCCC2)C1,RBKMLDKSMZXHAL-BDVYOWHSSA-N
rxn:2:70300:139821,CC1(CCNC2CCCCC2CN2CCOC3CCCC32)CC1,IGZQWAWQUDQPBA-UHFFFAOYSA-N
rxn:2:72520:141384,Cc1cc(N(C)C2CCCCCC2)ccc1NC1CCCC(N(C)C)C1,MWIGAICLMYQFGV-UHFFFAOYSA-N
rxn:2:73778:139821,CC1(CCNC2CCCCC2CN2CCOC3CCCC32)CCC1,BXKGKVUGZMQJNX-UHFFFAOYSA-N
rxn:2:73778:94795,CC1(CCNC2CCCC2CN2CCOC3CCCCC32)CCC1,IXJPIJINXDMZAM-UHFFFAOYSA-N
rxn:2:75927:89595,COC1CCCN(CC#CCNC2COCCc3c(C)ccc(C)c32)C1,JTKRCGKYMZCAOC-UHFFFAOYSA-N
rxn:2:76539:136189,CC(CCCN(C)C1CCCC1)N[C@@H]1CC[C@H](N(C)C)C1,RATPURHOBGAIHZ-IDCZIQLBSA-N
rxn:2:79590:107887,CN(C)CCCONC1CCCCCN2CCCCC12,WOAIBDUFWWBTHN-UHFFFAOYSA-N
rxn:2:79590:134482,CN(C)CCCCNC1CCCCCN2CCCCC12,DVTIABOXPNXHFR-UHFFFAOYSA-N
rxn:2:84930:103033,CCC(Nc1cc(CN(C)C)nn1C)C1CCCN1C1CCCCC1,MLTYHFBXSLCWCI-UHFFFAOYSA-N
rxn:2:85942:115914,CCN(CCNC1CC(OC)C12CCC2)[C@H]1CCCN(C)C1,AORFDDSAMQQRRP-GTPINHCMSA-N
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EC57BA68EE31FD80_D485D5D6314C0AEB_6041_UN,COC1=C(C=C(C=C1)C=C[N](=O)=O)NCCC2=C(C=C(OC)C=C2)F,JUNUEOQGLPECEB-UHFFFAOYSA-N
ECD4CD09FA4EF477_AD606AE51E0A1C8B_6041_UN,O=[N](=O)C1=C[NH]C2=C1C=C(C=C2)NC3=CC4=C(C=C3)CCCCC4=O,VBGPBJADEYBCNF-UHFFFAOYSA-N
ECD4CD09FA4EF477_E02C47EEFA113916_6041_UN,O=[N](=O)C1=C[NH]C2=C1C=C(C=C2)NC3=CC4=C(C=C3)CCCCC4=O,VBGPBJADEYBCNF-UHFFFAOYSA-N
EDD6151A613394E6_E19F62F2651063A9_6026_UN,COC1=CC(=C(C=C1)Cl)[S](=O)(=O)NC2=CC(=C(C=C2)Cl)CSC,DUYIOEBJZWSQBP-UHFFFAOYSA-N
EE47A51EF79DCAE6_154B823FAC055369_6035_UN,CC3(C)[C@@H](OC2=C1C=CC=CC1=C(C=C2)Cl)[C@@H]4CCN[C@H]34,CJKLMHRSIGLAJH-COXVUDFISA-N
EF4CA1549F328769_99C5B68108E801C3_6041_UN,C1(=CC2=C(C=C1)[S](CC2)(=O)=O)NC3=CC4=C(C=C3)C=NNC4=O,ZNYFMLUXQHKHNO-UHFFFAOYSA-N
F12E05BA2E7AAA49_1697096D51667B6C_6041_UN,C1(=CC2=C(C=C1)CC[S]2(=O)=O)NC3=CC4=C(C=C3)C=NNC4=O,GOFWEQRUALOWLV-UHFFFAOYSA-N
F17CCE48E5DC82DC_B907A9E6A9C6F23F_6041_UN,C1(=CC2=C(C=C1)[S](CC2)(=O)=O)NC3=CC4=C(C=C3)N=C(C#N)C=C4,VNNNEQSTKYRPPF-UHFFFAOYSA-N
F2572AF2B6EEBD4B_12FF35B4149776AA_6039_DP,N3CCC(C)(COCC1=CC(=CC=C1)CN2CCOCC2)CC3,UQRNLLRRYKTJFO-UHFFFAOYSA-N
F63EED339A4CE431_BE480CC51B4C9285_6041_UN,C1(=CC(=CC=C1)N2CCOCC2)NC3=CC=C(CO[Si](C)(C)C)C=C3,GKBYEWXQPJMWIR-UHFFFAOYSA-N
F63EED339A4CE431_BF4E921FEDB42CB3_6041_UN,C1(=CC(=CC=C1)N2CCOCC2)NC3=CC=C(CO[Si](C)(C)C)C=C3,GKBYEWXQPJMWIR-UHFFFAOYSA-N
F77E96E74CFAB5BF_65431970F56F3712_6029_DP,N2CC1=C(C=CC=C1)CN2[S](C4=CC3=C(CNC3)C=C4)(=O)=O,MCLZBXRWIDHWDN-UHFFFAOYSA-N
FC0E2F8191A6E9F8_2BA48057B7170287_7022_UN,C1(=CC(=C(C=C1)C#N)C2CC2)NC3=C(OCC)C=CC(=C3)Cl,FHRMGTDUAFGJMN-UHFFFAOYSA-N
FC3BFA59CE952C18_4D56DAC477409ED4_6026_DP,FC1=CC=C(C=C1)[S](=O)(=O)N2CCNCC2C3=CC=CC(=C3)OC,MDYHEUQNMOEOJU-UHFFFAOYSA-N
FD74EE7BF82B3379_355B5F723A7F68E1_7022_UN,CC1=CC2=C(C=C1)C=C(S2)NC3=CC4=C(C=C3)[S](CCC4)(=O)=O,GAIDFSOQNPYHGP-UHFFFAOYSA-N
FE1117274E365A55_C29A8837E678614B_6043_UN,COCOC1=CC(=C(C=C1)N[S](C2=C(C=CC(=C2)OC)Cl)(=O)=O)C#N,SVZRVQBBJNKSTO-UHFFFAOYSA-N
FE1753B8F6F81EEC_16523E4429F81C9F_7022_UN,C1(=CC(=CC=C1)C2CCC2)NC3=CC=C(CO[Si](C)(C)C)C=C3,GVXFOTCZLBXMJQ-UHFFFAOYSA-N
rxn:2:100639:129419,COc1ccc2c(c1)CC(C)(C)C2NOC1CCN(CCN2CCOCC2)C1,JTYLJUCJVXERCS-UHFFFAOYSA-N
rxn:2:104513:77928,COCOc1cc2c(cc1C(C)NCC(c1ccc3c(c1)CCO3)N1CCOCC1)CCO2,ATNVSOQZPGTGSK-UHFFFAOYSA-N
rxn:2:106446:130830,COc1ccc2c(c1)OC(C1CC1)CC2NC1c2ccccc2OCC1OCC1CCCO1,NHPAWEHBTDHOPO-UHFFFAOYSA-N
rxn:2:107654:158038,COCOc1ccc(C)cc1-c1cccc2c1C(NCC1(N3CCCOCC3)CCSCC1)CO2,LRYXRNALOXAVCE-UHFFFAOYSA-N
rxn:2:108023:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCC1CCC2(CCOCC2)O1,GRGSNVOSDDJQCL-UHFFFAOYSA-N
rxn:2:109766:86456,C[Si](C)(C)CC1CC(Nc2ccc3c(c2)CCC(N2CCCC2)CC3)C1,SUNINTGINWDLPC-UHFFFAOYSA-N
rxn:2:110844:112459,COCOc1ccc2c(c1)COCC2NC(c1ccc2c(c1)CC(C)O2)C1CCCCO1,HPHLLZKCBQJIJR-UHFFFAOYSA-N
rxn:2:112631:77928,COCOc1cc2c(cc1C(C)NCC(c1ccc3c(c1)CCO3)N1CCCCC1)CCO2,SIFWDNIGJXDOTD-UHFFFAOYSA-N
rxn:2:116204:158038,COCOc1ccc(C)cc1-c1cccc2c1C(NCC1(N3CCCCC3)CCOCC1)CO2,CGWNXEGTRDGMIQ-UHFFFAOYSA-N
rxn:2:120067:141902,CCc1ccc2c(c1)OCC(OC)C2NCc1nn(C2CCCCN2C)c2c1C1CC1C2,FDLGHCXJFFQGEL-UHFFFAOYSA-N
rxn:2:121772:122606,COCCC(NCC1(CN2CCCSCC2)CCOCC1)c1ccco1,BRZMCAYALJJJFK-UHFFFAOYSA-N
rxn:2:122613:94751,CCC(NCc1ccc(OC)c(CN2CCOCC2)c1)C1=NCCCC1,XYJWAMDRQNHJHB-UHFFFAOYSA-N
rxn:2:124093:166946,COc1cc2c(cc1-c1ccc(C3CC3)nc1)CCC2NCC1CN2CCCCC2CO1,MFPKPFJCPXPWPY-UHFFFAOYSA-N
rxn:2:124407:128784,COc1nc(C(C)NCC2(N3CCC(C)CC3C)CCN(C)CC2)co1,ACQUFYVBYUEVEY-UHFFFAOYSA-N
rxn:2:125466:163897,COc1c2cccc(NC(c3ccc4c(c3)CCCC4)C3CCCOC3)c2nn1CC1CCCO1,MCBBVZDBWIGYOY-UHFFFAOYSA-N
rxn:2:126446:129606,COCC(Cc1ccc2c(c1)OCCO2)NC(c1ccc2c(c1)CCCC2)C1CCCCO1,PVQGUBBCMGKPKQ-UHFFFAOYSA-N
rxn:2:128282:143651,COCOc1ccc(C)cc1-c1cccc2c1CCC2NCC1CCCC2(CCOCC2)O1,SWIBRTFDOMXRCE-UHFFFAOYSA-N
rxn:2:128361:143651,COCOc1ccc(C)cc1-c1cccc2c1CCC2NCC1CCC2(CCOCC2)CO1,HDFIKGQVXLWATI-UHFFFAOYSA-N
rxn:2:128918:140302,COCc1ccc2c(c1)CCN2CCNC(c1ccc2c(c1)CCCO2)C1COCCO1,VLJCYFMNVUUVQW-UHFFFAOYSA-N
rxn:2:129606:126446,COCC(Cc1ccc2c(c1)OCCO2)NC(c1ccc2c(c1)CCCC2)C1CCCCO1,PVQGUBBCMGKPKQ-UHFFFAOYSA-N
rxn:2:129899:168980,COCOc1ccc(C)cc1-c1cccc2c1CCCC2NCC1CC2(CCCCC2)O1,WIFPRVLRSSDQBT-UHFFFAOYSA-N
rxn:2:129920:72278,COCC1COc2ccc(NC(CCC3CCCCC3)c3ccc4c(c3)CCC4)cc2O1,YFSJKZYRZPPNRM-UHFFFAOYSA-N
rxn:2:130830:106446,COc1ccc2c(c1)OC(C1CC1)CC2NC1c2ccccc2OCC1OCC1CCCO1,NHPAWEHBTDHOPO-UHFFFAOYSA-N
rxn:2:131681:77928,COCOc1cc2c(cc1C(C)NCC(c1ccc3c(c1)CCO3)N1CCCC1)CCO2,UKAVGAXGRFZUAQ-UHFFFAOYSA-N
rxn:2:133509:136580,COc1ccc2c(c1)CCC(C)(C)C2NCCCN1CCC(N2CCSCC2)CC1,MQHIBWIBOBWOQT-UHFFFAOYSA-N
rxn:2:134140:68694,COc1ccc2c(c1)CCC(OCC1CC1)C2NC(c1ccc2c(c1)COC2)C1CCCCO1,MXYNOXDUMGHRSJ-UHFFFAOYSA-N
rxn:2:136580:133509,COc1ccc2c(c1)CCC(C)(C)C2NCCCN1CCC(N2CCSCC2)CC1,MQHIBWIBOBWOQT-UHFFFAOYSA-N
rxn:2:139819:78092,COc1ccc2c(c1)OCC(OC)C2NCCC1CN(CC2(C)COC2)CCS1,OLGGHNOLDLVASE-UHFFFAOYSA-N
rxn:2:140302:128918,COCc1ccc2c(c1)CCN2CCNC(c1ccc2c(c1)CCCO2)C1COCCO1,VLJCYFMNVUUVQW-UHFFFAOYSA-N
rxn:2:141902:120067,CCc1ccc2c(c1)OCC(OC)C2NCc1nn(C2CCCCN2C)c2c1C1CC1C2,FDLGHCXJFFQGEL-UHFFFAOYSA-N
rxn:2:158424:68597,COC1CCC2(CC1)CC(NCCC1CC1c1ccc3c(c1)Cc1ccccc1-3)CCO2,DCRIMCGXACNEMN-UHFFFAOYSA-N
rxn:2:67873:93770,CCc1ccc(OC)c(C2(CNC(CC)C3=NCCC3)CCN(C)C2)c1,AYYPMHOSBZNCRO-UHFFFAOYSA-N
rxn:2:67890:169327,CCOCc1cccc(-c2ccc3c(c2)C(NCC24CCCCN2CCCC4)CCS3)c1,MUMUXUFSHPRVFZ-UHFFFAOYSA-N
rxn:2:67969:131538,COc1cc2c(cc1N1CCOCC1)CCC2NCC(OC)c1ccc2c(c1)OCCO2,JHUWNYYTHJVGHA-UHFFFAOYSA-N
rxn:2:67969:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCC(OC)c1ccc2c(c1)OCCO2,OFOMAXIHILCERO-UHFFFAOYSA-N
rxn:2:68597:158424,COC1CCC2(CC1)CC(NCCC1CC1c1ccc3c(c1)Cc1ccccc1-3)CCO2,DCRIMCGXACNEMN-UHFFFAOYSA-N
rxn:2:68694:134140,COc1ccc2c(c1)CCC(OCC1CC1)C2NC(c1ccc2c(c1)COC2)C1CCCCO1,MXYNOXDUMGHRSJ-UHFFFAOYSA-N
rxn:2:69860:86916,COCCC(NC1CCC(c2ccc3c(c2)CCCC3)CC1)c1ccc2c(c1)OCCO2,CZBNPFRLFGMDNS-UHFFFAOYSA-N
rxn:2:71195:77928,COCOc1cc2c(cc1C(C)NCC1(N3CCCC3)CCCOc3ccccc31)CCO2,GMGGZLXLOLDXQW-UHFFFAOYSA-N
rxn:2:71366:168980,COCOc1ccc(C)cc1-c1cccc2c1CCCC2NCC1CC2(CCCCCCC2)O1,WSZWZSZUIISMRE-UHFFFAOYSA-N
rxn:2:71548:77928,COCOc1cc2c(cc1C(C)NCCN1CCC1c1ccc3c(c1)OCCCO3)CCO2,ZIOWCHXHIRLGJM-UHFFFAOYSA-N
rxn:2:71548:78092,COc1ccc2c(c1)OCC(OC)C2NCCN1CCC1c1ccc2c(c1)OCCCO2,AJDFBNFXDZLVQH-UHFFFAOYSA-N
rxn:2:72278:129920,COCC1COc2ccc(NC(CCC3CCCCC3)c3ccc4c(c3)CCC4)cc2O1,YFSJKZYRZPPNRM-UHFFFAOYSA-N
rxn:2:72278:89864,COC1COc2ccc(NC(CCC3CCCCC3)c3ccc4c(c3)CCC4)cc2OC1,XNDVCLQJGZHOOD-UHFFFAOYSA-N
rxn:2:72986:135316,COc1cc(CNC(CN2CCC(C)CC2)c2ccc3c(c2)CCCC3)cc2c1OCCO2,QQFJZUCTQXWSGN-UHFFFAOYSA-N
rxn:2:75678:159179,COc1cc2c(cc1-c1ccc3c(c1)CC3)CCC2NCC1CCN(C2COC2)CCO1,QDSUOLRSZAWNFZ-UHFFFAOYSA-N
rxn:2:75678:168980,COCOc1ccc(C)cc1-c1cccc2c1CCCC2NCC1CCN(C2COC2)CCO1,WKUFRQHSNNCBJI-UHFFFAOYSA-N
rxn:2:75703:139945,COc1c(CNC(CCN2CCOCC2)c2ccc3c(c2)CCCC3)cc2c(c1OC)OCO2,OZKIIDGZCNUGRN-UHFFFAOYSA-N
rxn:2:75928:129025,COc1nc(N(C)C2CCCC(C)C2)ccc1NCC1CCC(C)(C)O1,ISOSUYWOBSPEGV-UHFFFAOYSA-N
rxn:2:77928:104513,COCOc1cc2c(cc1C(C)NCC(c1ccc3c(c1)CCO3)N1CCOCC1)CCO2,ATNVSOQZPGTGSK-UHFFFAOYSA-N
rxn:2:77928:112631,COCOc1cc2c(cc1C(C)NCC(c1ccc3c(c1)CCO3)N1CCCCC1)CCO2,SIFWDNIGJXDOTD-UHFFFAOYSA-N
rxn:2:77928:118660,COCOc1cc2c(cc1C(C)NC1CCCC(c3ccc4c(c3)OCCO4)C1)CCO2,PJXTUDVGDJWSIO-UHFFFAOYSA-N
rxn:2:77928:131681,COCOc1cc2c(cc1C(C)NCC(c1ccc3c(c1)CCO3)N1CCCC1)CCO2,UKAVGAXGRFZUAQ-UHFFFAOYSA-N
rxn:2:77928:80512,COCOc1cc2c(cc1C(C)NCC1(N3CCOCC3)Cc3ccccc3C1)CCO2,QRJWDKHKZPQAGB-UHFFFAOYSA-N
rxn:2:77928:86164,COCOc1cc2c(cc1C(C)NCC1(N3CCCCC3)Cc3ccccc3C1)CCO2,PGVQXXYLHPHZSL-UHFFFAOYSA-N
rxn:2:77928:89623,COCOc1cc2c(cc1C(C)NCc1ccccc1N1CCN3CCCC3C1)CCO2,HCIHETZCEXTCDO-UHFFFAOYSA-N
rxn:2:77928:97324,COCOc1cc2c(cc1C(C)NC(CN1CCCCC1)c1ccc3c(c1)OCO3)CCO2,MFAKQDMCOXOJNB-UHFFFAOYSA-N
rxn:2:77965:76031,COc1ccc(C(C)NCC23COCCN2CCOC3)cc1COC1CCC1,KSKGKYMLKICJIE-UHFFFAOYSA-N
rxn:2:78092:121139,COc1ccc2c(c1)OCC(OC)C2NCCC(C)c1cc2c3c(c1)CCCN3CCC2,BFDADNXVSJQUMC-UHFFFAOYSA-N
rxn:2:78092:139819,COc1ccc2c(c1)OCC(OC)C2NCCC1CN(CC2(C)COC2)CCS1,OLGGHNOLDLVASE-UHFFFAOYSA-N
rxn:2:78870:91336,CC(C)(CCSC1CCCC1)NC1CC[C@@H]2COC[C@H]12,AIZFRLMPIIBCPE-YISXUXMPSA-N
rxn:2:80512:77928,COCOc1cc2c(cc1C(C)NCC1(N3CCOCC3)Cc3ccccc3C1)CCO2,QRJWDKHKZPQAGB-UHFFFAOYSA-N
rxn:2:82830:84296,CCC(NOCC1CCN(CC2CCCO2)C1)c1cc2c(cc1OC)OCO2,IVHHPFXYNNEUIZ-UHFFFAOYSA-N
rxn:2:84434:112459,COCOc1ccc2c(c1)COCC2NCC1(N2CCOCC2(C)C)CCOCC1,QUFZASDQVNQTJZ-UHFFFAOYSA-N
rxn:2:86164:77928,COCOc1cc2c(cc1C(C)NCC1(N3CCCCC3)Cc3ccccc3C1)CCO2,PGVQXXYLHPHZSL-UHFFFAOYSA-N
rxn:2:86244:139945,COc1cc2c(cc1OC)C(CNC(CCN1CCOCC1)c1ccc3c(c1)CCCC3)CCO2,KRQQVRBLIGSDFR-UHFFFAOYSA-N
rxn:2:86456:109766,C[Si](C)(C)CC1CC(Nc2ccc3c(c2)CCC(N2CCCC2)CC3)C1,SUNINTGINWDLPC-UHFFFAOYSA-N
rxn:2:86746:159179,COc1cc2c(cc1-c1ccc3c(c1)CC3)CCC2NCC1CCC(COC2CCOCC2)O1,WMLNHLGCMITADQ-UHFFFAOYSA-N
rxn:2:87958:148300,COCCc1nc(C2(NC(c3ccc4c(c3)COCO4)c3ccc4c(c3)COCO4)CCCCC2)no1,XWUGOUHVEMAHOH-UHFFFAOYSA-N
rxn:2:87958:162589,COCCc1nc(C2(NC3CCc4cc(-c5ccc6c(c5)OCCCO6)ccc4C3)CCCCC2)no1,AVXSCIYHGTXJNH-UHFFFAOYSA-N
rxn:2:89623:77928,COCOc1cc2c(cc1C(C)NCc1ccccc1N1CCN3CCCC3C1)CCO2,HCIHETZCEXTCDO-UHFFFAOYSA-N
rxn:2:89864:72278,COC1COc2ccc(NC(CCC3CCCCC3)c3ccc4c(c3)CCC4)cc2OC1,XNDVCLQJGZHOOD-UHFFFAOYSA-N
rxn:2:92073:120275,COCc1cc(NC(c2ccc(CN3CCSCC3)cc2)C2CC2)nn1C1CCCCO1,DMENEJCARILCCP-UHFFFAOYSA-N
rxn:2:92073:135617,COCc1cc(NC(c2ccc(CN3CCOCC3)cc2)C2CC2)nn1C1CCCCO1,RKULHTUNHIWLIC-UHFFFAOYSA-N
rxn:2:94751:122613,CCC(NCc1ccc(OC)c(CN2CCOCC2)c1)C1=NCCCC1,XYJWAMDRQNHJHB-UHFFFAOYSA-N
rxn:2:96092:154363,COc1ccsc1C(NCCN1CCN2CCCC2C1)c1ccc2c(c1)CCCCO2,HSJITLWIJQZNNF-UHFFFAOYSA-N
rxn:2:97324:77928,COCOc1cc2c(cc1C(C)NC(CN1CCCCC1)c1ccc3c(c1)OCO3)CCO2,MFAKQDMCOXOJNB-UHFFFAOYSA-N
rxn:2:97368:159179,COc1cc2c(cc1-c1ccc3c(c1)CC3)CCC2NCC1CN(CCC2CSC2)CCO1,JCHCWKCTPNBKKQ-UHFFFAOYSA-N
rxn:2:97442:167274,COc1ccc2cccc3c2c1CCC3NC1CCOCC1OCC1CCCCO1,PBGWNOMCGSKFKN-UHFFFAOYSA-N
rxn:2:97442:169685,COc1cc2c(cc1-c1ccc3sccc3c1)CCC2NC1CCOCC1OCC1CCCCO1,DOYXBEDKUDFALL-UHFFFAOYSA-N
rxn:2:97663:158038,COCOc1ccc(C)cc1-c1cccc2c1C(NCC1(N3CCCCC3)CCSCC1)CO2,XLSLUBKDWGFGOJ-UHFFFAOYSA-N
rxn:2:98758:168851,CCc1ccc(OC)c(C(C#CN2CCCC2)NCC2CC3CSCN3C2)c1,UEDRMOWDAMKXCB-UHFFFAOYSA-N
rxn:2:99530:111950,COc1ccc2c(c1)N1CCCCC1CC2NCC(c1ccc2c(c1)OCCCO2)C1COC1,WUXKGIYWGVIYSY-UHFFFAOYSA-N
00107DA52DAF53F7_58520FFB6A8B3E77_6035_UN,O(C1CC2CC1C3CC23)C4=CC(=CC(=C4)C(F)(F)F)OC,WGINUMPOFIAACD-UHFFFAOYSA-N
008D03CB8D01013A_D52686243FB838AC_6029_UN,C1C2N(C(C1)C3=C2C=CC=C3)[S](C4=C(C)C=CC(=C4)CCl)(=O)=O,IYLSSZGESIYSQS-UHFFFAOYSA-N
02BAE49C62E80C0E_5E3C77CE1E82893E_6041_DP,FC1=C(C2=C(C=C1)OCO2)NC3CCN(C)C34CCCNC4,GZLIULQXBKOICC-UHFFFAOYSA-N
02DDC49976C6AF4E_027DF8E8BE8300E9_7022_DP,COC1=C(C=CC(=C1)C(F)(F)F)NC23CCC(CNC2)C3,COQMOJUNTLVDTN-UHFFFAOYSA-N
03B49D486E5519D0_7C10D22895F3CCC2_6031_UN,O(C(=O)C1=CC2=C(C=C1)NC(=S)N2)CC34CCC(CC3)(C(F)(F)F)CC4,QPRPCVJKFVJGQX-UHFFFAOYSA-N
08E0E0A442F5FD2C_D84E3065C0F63591_6029_UN,FC12CC(C1)CN(C2)[S](C3=CC(=C(C=C3)CBr)Cl)(=O)=O,MILBYZIEKWQADI-UHFFFAOYSA-N
0A34B13003969ECA_6DCF2184FF2D237E_6029_UN,COC12CC(C1)CN(C2)[S](C3=C(C)C=CC=C3CBr)(=O)=O,IBCUGLSDOVEYCT-UHFFFAOYSA-N
0C229F8A1C98EB13_4AAE39FE4A0A2B25_6009_UN,CCOC(OCC)C=C(C(F)(F)F)C2(C1=CC=C(OC)C=C1)CCNCC2,OFJUJUOQXWODRF-UHFFFAOYSA-N
0D5571D0DFF7A8A7_44A712DD1CF77857_6029_UN,COC12CC(C1)CN(C2)[S](C3=C(C=CC(=C3)Cl)CBr)(=O)=O,QWHQKMPTUSFPSI-UHFFFAOYSA-N
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rxn:1:347:61916,C[C@@]12C=CCC1C1CC[C@H]3C[C@@H](n4cc(Cc5cccc(I)c5)nn4)CC[C@]3(C)C1CC2,XQPINULLTUWKDP-SMQRJIQZSA-N
rxn:1:61916:2892,C[C@@]12C=CCC1C1CC[C@H]3C[C@@H](n4cc(C5(c6ccccc6Br)CC5)nn4)CC[C@]3(C)C1CC2,MMGWDHZCESDUHZ-MSERMLIHSA-N
rxn:2:102597:135100,CCCN1C(CN[C@H]2CCCC[C@H]2N(C)C)CCCC1C(C)C,BHBIEYJQZDYVHP-ZUPWUQBJSA-N
rxn:2:102597:95521,CCC#CCC1CCCC1N[C@H]1CCCC[C@H]1N(C)C,CCKUTEBHUFUADL-ZGUYJTEBSA-N
rxn:2:105812:84930,CCC(NCc1ccc(N(C)C)nc1C)C1CCCN1C1CCCCC1,SEFZCTASDMWTRH-UHFFFAOYSA-N
rxn:2:106465:118597,CCC(COC1CCCC(C)C1)N[C@H]1CCC[C@@H]1N(C)C,JOQWUYLZCXBSQX-PAOLREHBSA-N
rxn:2:106465:134018,CC(C)CCN1CCC(N[C@H]2CCC[C@@H]2N(C)C)CC1,KPMISRWOIJLQOO-IRXDYDNUSA-N
rxn:2:108619:112366,CC(CCN1CCSC(C)(C)C1)N[C@H]1CC[C@H](N(C)C)C1,QBXGWQARXDXRRS-YVZMLIKISA-N
rxn:2:108619:115680,CCC(COCC1CCOC1)N[C@H]1CC[C@H](N(C)C)C1,APKPECRZSILOIR-CKUJCDMFSA-N
rxn:2:108619:120189,CCCCC1CC(N[C@H]2CC[C@H](N(C)C)C2)C12CCC2,YNWFJGYSWVGCIB-YZUHTNEWSA-N
rxn:2:108619:131199,CC1CC(C)CN(CCCC(C)N[C@H]2CC[C@H](N(C)C)C2)C1,XYPHJSZRJCLOBI-QKBRSHRXSA-N
rxn:2:108619:136585,CCCCC(N[C@H]1CC[C@H](N(C)C)C1)C1CC2(CCC2)C1,DNSBQJKXAOKHLV-UBFHEZILSA-N
rxn:2:108619:71761,CCC1CCCC(CN[C@H]2CC[C@H](N(C)C)C2)N1CC(C)C,SBUOLZKKCQMGTR-BMHOQUIDSA-N
rxn:2:108619:85766,CCC(N[C@H]1CC[C@H](N(C)C)C1)C1CCN(CC(C)C)C1,CKZJUJCPZKAENM-SAGYGOJTSA-N
rxn:2:108624:118683,CC1CCc2nn(CCN(C)C)c(NC3CCCCC3C3COC3)c21,FLPDMJASAHCTRV-UHFFFAOYSA-N
rxn:2:112366:136189,CC(CCN1CCSC(C)(C)C1)N[C@@H]1CC[C@H](N(C)C)C1,QBXGWQARXDXRRS-JAIYHHTPSA-N
rxn:2:112366:140601,CC(CCN1CCSC(C)(C)C1)N[C@H]1CC[C@@H](N(C)C)C1,QBXGWQARXDXRRS-MERJSTESSA-N
rxn:2:116028:121736,CN(CC1CC1)CC1CCCCCC1NCc1ccc(OCC2CC2)nc1,LWKZJNJQQNMZAJ-UHFFFAOYSA-N
rxn:2:116028:123238,CN(CC1CC1)CC1CCCCCC1NCc1ccc(OC2COC2)cc1,SBHNWWZOQWPAMM-UHFFFAOYSA-N
rxn:2:118597:135101,CCC(COC1CCCC(C)C1)N[C@H]1CCCC[C@@H]1N(C)C,VTVXZUHDYRPMGJ-QKBRSHRXSA-N
rxn:2:120148:127198,CCC(N[C@@H]1CC[C@@H](N(C)C)[C@@H](C)C1)C1CCN(CC)CC1,AHXFPCQOVHLNJW-OVAHHPFNSA-N
rxn:2:123238:116028,CN(CC1CC1)CC1CCCCCC1NCc1ccc(OC2COC2)cc1,SBHNWWZOQWPAMM-UHFFFAOYSA-N
rxn:2:123238:94584,CN(CC1CC1)CC1CCCCC1NCc1ccc(OC2COC2)cc1,NQLLAHXNFOECGK-UHFFFAOYSA-N
rxn:2:129038:121983,COc1c(C)cc(C)cc1C(CCSC)NC1CCC(C)CC1OCC1CCOC1,RVFYDCFIFQFOEG-UHFFFAOYSA-N
rxn:2:130227:140601,CCN1C(CN[C@H]2CC[C@@H](N(C)C)C2)CCCC1C(C)C,FLXIIHBUKPKYHA-KNXWPPODSA-N
rxn:2:132141:136189,CCCC(COC1CCC(C)CC1)N[C@@H]1CC[C@H](N(C)C)C1,OUFKDDQTBYMQIJ-HKTJHVRESA-N
rxn:2:133263:136189,CCC1(CC)CC(N[C@@H]2CC[C@H](N(C)C)C2)CCN1C,UQEQBYINOPNRDG-TUOGLVOQSA-N
rxn:2:133263:140601,CCC1(CC)CC(N[C@H]2CC[C@@H](N(C)C)C2)CCN1C,UQEQBYINOPNRDG-DLDKDUQYSA-N
rxn:2:134018:140601,CC(C)CCN1CCC(N[C@H]2CC[C@@H](N(C)C)C2)CC1,ZLUUDDYNQPBULT-DLBZAZTESA-N
rxn:2:135101:89168,CCCN1CCC(N[C@H]2CCCC[C@@H]2N(C)C)C(C)C1,ZVLCMQCCGBCXDN-GQGLESIBSA-N
rxn:2:135101:95521,CCC#CCC1CCCC1N[C@H]1CCCC[C@@H]1N(C)C,CCKUTEBHUFUADL-FOIPXRHGSA-N
rxn:2:136189:112366,CC(CCN1CCSC(C)(C)C1)N[C@@H]1CC[C@H](N(C)C)C1,QBXGWQARXDXRRS-JAIYHHTPSA-N
rxn:2:136189:130227,CCN1C(CN[C@@H]2CC[C@H](N(C)C)C2)CCCC1C(C)C,FLXIIHBUKPKYHA-VEZWFGLTSA-N
rxn:2:136189:133263,CCC1(CC)CC(N[C@@H]2CC[C@H](N(C)C)C2)CCN1C,UQEQBYINOPNRDG-TUOGLVOQSA-N
rxn:2:136189:135100,CCCN1C(CN[C@@H]2CC[C@H](N(C)C)C2)CCCC1C(C)C,NHLBVBKXGRECIA-SMVLHYPJSA-N
rxn:2:137212:135101,CCCCN1C(CN[C@H]2CCCC[C@@H]2N(C)C)CCCC1C(C)C,ZKECUTSXKULRHD-MAHYXTOZSA-N
rxn:2:140601:130227,CCN1C(CN[C@H]2CC[C@@H](N(C)C)C2)CCCC1C(C)C,FLXIIHBUKPKYHA-KNXWPPODSA-N
rxn:2:140601:133263,CCC1(CC)CC(N[C@H]2CC[C@@H](N(C)C)C2)CCN1C,UQEQBYINOPNRDG-DLDKDUQYSA-N
rxn:2:140601:134018,CC(C)CCN1CCC(N[C@H]2CC[C@@H](N(C)C)C2)CC1,ZLUUDDYNQPBULT-DLBZAZTESA-N
rxn:2:140601:69916,CCCC(CN1CCC(C)C1)N[C@H]1CC[C@@H](N(C)C)C1,GCAGKJYMCJGHOK-ODZFXCKXSA-N
rxn:2:67481:99409,COc1cc([C@@H](CC2CC2)NC2COC3CCCOC3C2)cc2c1OCO2,TYDGDGWIFJZHPY-JYJOREJMSA-N
rxn:2:69020:125129,COc1cc(C)c(C)cc1C(N[C@H]1COC2(CCOCC2)[C@@H]1OC)C1CC1,KKJGGGXQTCXHKX-MNBHBKLXSA-N
rxn:2:69916:136189,CCCC(CN1CCC(C)C1)N[C@@H]1CC[C@H](N(C)C)C1,GCAGKJYMCJGHOK-MYBQVCMBSA-N
rxn:2:69916:140601,CCCC(CN1CCC(C)C1)N[C@H]1CC[C@@H](N(C)C)C1,GCAGKJYMCJGHOK-ODZFXCKXSA-N
rxn:2:71140:106485,COc1ccc(OC)c(C(CC2=NCCO2)NCC(OC)C2CC(C)(C)C2)c1,XRXNQNLUJASCFV-UHFFFAOYSA-N
rxn:2:71761:108619,CCC1CCCC(CN[C@H]2CC[C@H](N(C)C)C2)N1CC(C)C,SBUOLZKKCQMGTR-BMHOQUIDSA-N
rxn:2:72593:123715,CC(C)C1COCCC1Nc1nn(C2CCCN(C)C2)c2c1C1CC1C2,XSRYECBNKNXBHW-UHFFFAOYSA-N
rxn:2:75785:106445,CCN1CCC(CNC2CC[C@@H]3CCC[C@H]23)(N(C)C)CC1,SUSFJQVODWTLSG-PYNWJHIZSA-N
rxn:2:79331:110232,CN(C)CCC1(CNC2C[C@H]3CSC[C@H]3C2)CC(F)(F)C1,NSMFWCQBMGOSMG-PBWFPOADSA-N
rxn:2:82711:94584,CN(CC1CC1)CC1CCCCC1NCc1ccnc(OCC2CC2)c1,GSKPZLMUCURWTG-UHFFFAOYSA-N
rxn:2:83292:135100,CCCN1C(CN[C@@H]2CCCC[C@@H]2N(C)C)CCCC1C(C)C,BHBIEYJQZDYVHP-NBDWZHNGSA-N
rxn:2:83292:95521,CCC#CCC1CCCC1N[C@@H]1CCCC[C@@H]1N(C)C,CCKUTEBHUFUADL-HIEASXQVSA-N
rxn:2:84577:135100,CCCN1C(CN[C@H]2CC[C@@H]2N(C)C)CCCC1C(C)C,HXIUUSOFUJGXAW-IKJBURDNSA-N
rxn:2:84577:135290,CCC1CCC(N[C@H]2CC[C@@H]2N(C)C)C(CN(CC)C2CC2)C1,VGHIQSPIFHXYJX-VLSMYIQQSA-N
rxn:2:84930:105812,CCC(NCc1ccc(N(C)C)nc1C)C1CCCN1C1CCCCC1,SEFZCTASDMWTRH-UHFFFAOYSA-N
rxn:2:85766:108619,CCC(N[C@H]1CC[C@H](N(C)C)C1)C1CCN(CC(C)C)C1,CKZJUJCPZKAENM-SAGYGOJTSA-N
rxn:2:85963:121983,COc1c(C)cc(C)cc1C(CCSC)NCC(OC)C1CCC(C)O1,GQRSPDIFTRDBFV-UHFFFAOYSA-N
rxn:2:85965:126356,COc1cc(NC2CCCC34CC(CO3)C24)ccc1N1CCC(F)(F)C1,ZNUPHGYDPVKORY-UHFFFAOYSA-N
rxn:2:89168:135101,CCCN1CCC(N[C@H]2CCCC[C@@H]2N(C)C)C(C)C1,ZVLCMQCCGBCXDN-GQGLESIBSA-N
rxn:2:89168:94145,CCCN1CCC(NC[C@@H]2CCCC[C@@H]2N(C)C)C(C)C1,YZJPPMKOYNVIQO-IKJBURDNSA-N
rxn:2:93522:91482,CC(C)c1nn(C2CCCN(C)C2)cc1CNC1CC2CSCC2C1,OUCSMQIZLIVCDK-UHFFFAOYSA-N
rxn:2:94145:89168,CCCN1CCC(NC[C@@H]2CCCC[C@@H]2N(C)C)C(C)C1,YZJPPMKOYNVIQO-IKJBURDNSA-N
rxn:2:94406:106465,CCCC(N[C@H]1CCC[C@@H]1N(C)C)C1CCN(CC)C1,DSKIABFNEPDQIV-GQGLESIBSA-N
rxn:2:94584:123238,CN(CC1CC1)CC1CCCCC1NCc1ccc(OC2COC2)cc1,NQLLAHXNFOECGK-UHFFFAOYSA-N
rxn:2:95521:102597,CCC#CCC1CCCC1N[C@H]1CCCC[C@H]1N(C)C,CCKUTEBHUFUADL-ZGUYJTEBSA-N
rxn:2:95521:135101,CCC#CCC1CCCC1N[C@H]1CCCC[C@@H]1N(C)C,CCKUTEBHUFUADL-FOIPXRHGSA-N
rxn:2:96572:108619,CC(CCCCN1CCSCC1)N[C@H]1CC[C@H](N(C)C)C1,JNWQUSLMHBLTMS-BSOSBYQFSA-N
rxn:2:99191:105812,CCC(NCc1ccc(N(C)C)nc1C)C1CCN(C2CCCCC2)C1,VPHGNJNPZKILFM-UHFFFAOYSA-N
004F12E6C7F14EFD_09E421171405E588_6029_UN,C1N(CC2=C(C1)C=CC3=C2C=CC=C3)[S](C4=CC(=CC5=C4C=CC=C5)OC)(=O)=O,GWYLALWLIHGFTL-UHFFFAOYSA-N
0118DEB1BAA4740F_B4EE89584B23D63F_6041_UN,COCC[N]1C=CC2=C1C=C(C=C2)NC3=C(C=C(OC)C=C3)[N](=O)=O,FZDPUHOMURNSMZ-UHFFFAOYSA-N
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rxn:2:101385:77928,CCOCC(NC(C)c1cc2c(cc1OCOC)OCC2)c1ccc2c(c1)OCCCO2,DNHLMTZMRMPZDP-UHFFFAOYSA-N
rxn:2:102945:119269,COc1ccc2c(c1)C(NCC1(COc3ccc4c(c3)OCO4)CCCC1)C(OC)CO2,ZGGMZMMJXNIUSF-UHFFFAOYSA-N
rxn:2:109967:132036,COC1COCC1NC(CCN1CCOCC1)c1ccc2c(c1)OCCO2,KHCYFZDVQYJKBD-UHFFFAOYSA-N
rxn:2:110340:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCCC1CC2(CCC2)CO1,KBJYNTHCNDLWHB-UHFFFAOYSA-N
rxn:2:110748:131538,COc1cc2c(cc1N1CCOCC1)CCC2NCCC1CC1c1ccc2c(c1)OCO2,GXEAKUDGNDAFMM-UHFFFAOYSA-N
rxn:2:115474:143651,COCOc1ccc(C)cc1-c1cccc2c1CCC2NCCC1COCC2(CCC2)O1,VGRVCBZRKLUARK-UHFFFAOYSA-N
rxn:2:120777:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCC1CN1c1ccc2c(c1)OCO2,HOUMFLQCBXCZGL-UHFFFAOYSA-N
rxn:2:121465:128918,COCC(NC(c1ccc2c(c1)CCCO2)C1COCCO1)c1ccc2c(c1)OCCO2,FCQFEWZMLCOHCV-UHFFFAOYSA-N
rxn:2:123953:132988,CCN(CC)C1(CNC2CCCC(N(C)C)CC2)CCC(C)CC1,PPTNFDLCBXHOCR-UHFFFAOYSA-N
rxn:2:125290:124357,COc1cccc2c1OCC(OC)C2NCC(C)CC1(c2ccc3c(c2)CCO3)COC1,GBGULDRFQHHAGR-UHFFFAOYSA-N
rxn:2:125290:137630,COc1cccc2c1OCC(OC)C2NC(COC1CCCC1)c1ccc2c(c1)OCO2,PCUAYPAZGSCYLR-UHFFFAOYSA-N
rxn:2:128918:121465,COCC(NC(c1ccc2c(c1)CCCO2)C1COCCO1)c1ccc2c(c1)OCCO2,FCQFEWZMLCOHCV-UHFFFAOYSA-N
rxn:2:131538:135300,COc1cc2c(cc1N1CCOCC1)CCC2NCCC1CC1c1ccc2c(c1)OCCCO2,AUZFYSRTDBASIB-UHFFFAOYSA-N
rxn:2:132036:138199,COC1CCC1CNC(CCN1CCOCC1)c1ccc2c(c1)OCCO2,UBJZHUMFXUZFQO-UHFFFAOYSA-N
rxn:2:133165:168980,COCOc1ccc(C)cc1-c1cccc2c1CCCC2NCC1CC2(CCC2)CCO1,UMBBELJTAFBETL-UHFFFAOYSA-N
rxn:2:134948:151726,COc1c2c(cc3c1C(CC(C)NCCOC1CC1)N(C)CC3)OCO2,QLAGAAPFFVLDKF-UHFFFAOYSA-N
rxn:2:135300:131538,COc1cc2c(cc1N1CCOCC1)CCC2NCCC1CC1c1ccc2c(c1)OCCCO2,AUZFYSRTDBASIB-UHFFFAOYSA-N
rxn:2:137001:138097,CCCCN1CCCN(C)C(CNC2CCCCc3c(C)ccc(C)c32)C1,PPKDZMIACYBBGD-UHFFFAOYSA-N
rxn:2:137422:77928,COCOc1cc2c(cc1C(C)NCCC(c1ccc3c(c1)OCO3)C1CCCC1)CCO2,MOCVJXQEVWKLMH-UHFFFAOYSA-N
rxn:2:137630:141938,COCOc1cc2c(cc1OC)C(NC(COC1CCCC1)c1ccc3c(c1)OCO3)CC2,KOLLJYFEPDTDIX-UHFFFAOYSA-N
rxn:2:138199:132036,COC1CCC1CNC(CCN1CCOCC1)c1ccc2c(c1)OCCO2,UBJZHUMFXUZFQO-UHFFFAOYSA-N
rxn:2:139945:136698,COc1ccc2c(c1)CCC(CNC(CCN1CCOCC1)c1ccc3c(c1)CCCC3)O2,FCYLJMYAGJZBNC-UHFFFAOYSA-N
rxn:2:66101:110887,CN1CCC(OCCNC2CCN(C(C)(C)C)CC2F)C1,BECSADAVHOSJRK-UHFFFAOYSA-N
rxn:2:67678:77928,COCOc1cc2c(cc1C(C)NC1(c3ccc4c(c3)OCCO4)CCCCC1C)CCO2,WAQOBYDOVCJZEU-UHFFFAOYSA-N
rxn:2:67969:101709,COC(CNC(c1ccc2c(c1)OCCCO2)C1CCCCC1)c1ccc2c(c1)OCCO2,WJPDYKMIQLSLKA-UHFFFAOYSA-N
rxn:2:67969:116158,COC(CNC1CCc2cc(OCC3CCOCC3)ccc21)c1ccc2c(c1)OCCO2,NMDACSHZOJRDAO-UHFFFAOYSA-N
rxn:2:69117:77928,COCOc1cc2c(cc1C(C)NCCOC1CCCN(C)C1)CCO2,GWIXCTFLJIPDHD-UHFFFAOYSA-N
rxn:2:69860:101709,COCCC(NC(c1ccc2c(c1)OCCCO2)C1CCCCC1)c1ccc2c(c1)OCCO2,WMVDOBDLSBYBLQ-UHFFFAOYSA-N
rxn:2:69860:116158,COCCC(NC1CCc2cc(OCC3CCOCC3)ccc21)c1ccc2c(c1)OCCO2,HVIBLGYCBNMTPF-UHFFFAOYSA-N
rxn:2:71548:101338,COCCOc1cccc2c1CCCC2NCCN1CCC1c1ccc2c(c1)OCCCO2,REUSXKJEROZVMU-UHFFFAOYSA-N
rxn:2:72192:84296,CCC(NCCC1CCN(c2ccc3c(c2)OCO3)CC1)c1cc2c(cc1OC)OCO2,JQLQUTOBJVCQPJ-UHFFFAOYSA-N
rxn:2:72278:121465,COCC(NC(CCC1CCCCC1)c1ccc2c(c1)CCC2)c1ccc2c(c1)OCCO2,VVICNMMJWAKWAH-UHFFFAOYSA-N
rxn:2:72997:115887,COc1cc2c(cc1OC)C(NCCOC(C)c1cc3c(cc1C)OCCO3)CC(C)C2,GXKTXANCCUCRRJ-UHFFFAOYSA-N
rxn:2:72997:141938,COCOc1cc2c(cc1OC)C(NCCOC(C)c1cc3c(cc1C)OCCO3)CC2,UGQIPICHHUOCBQ-UHFFFAOYSA-N
rxn:2:72997:77928,COCOc1cc2c(cc1C(C)NCCOC(C)c1cc3c(cc1C)OCCO3)CCO2,WEYQREGUFYTMIQ-UHFFFAOYSA-N
rxn:2:72997:94403,COC1CCCCCC1NCCOC(C)c1cc2c(cc1C)OCCO2,RYTFTLCIFBSOSP-UHFFFAOYSA-N
rxn:2:73435:91650,CN1CCC(Cn2ccc3c2CCCC3Nc2cc3c(cc2OCC2CC2)OCO3)C1,GBILQISXTDMCIN-UHFFFAOYSA-N
rxn:2:75357:128918,COCCOc1cccc2c1CCCC2NC(c1ccc2c(c1)CCCO2)C1COCCO1,KRJNSRYFSVXKHT-UHFFFAOYSA-N
rxn:2:76300:138252,CCN(C)C1CCCCCC1NCCC1C(c2cc(C)c(C)cc2C)C1(F)F,SSZHXZFBDUBIJG-UHFFFAOYSA-N
rxn:2:76903:101894,CCO[C@H]1CC(NCC2C(c3cc(C)ccc3OC)C2(F)F)[C@@]12CCCO2,UPBNQRJPAKGXMP-XQVCATKESA-N
rxn:2:77928:101385,CCOCC(NC(C)c1cc2c(cc1OCOC)OCC2)c1ccc2c(c1)OCCCO2,DNHLMTZMRMPZDP-UHFFFAOYSA-N
rxn:2:77928:134346,COCOc1cc2c(cc1C(C)NC(C)(C)C1(c3ccc4c(c3)CCO4)COC1)CCO2,WKLMJRMAZUOPGY-UHFFFAOYSA-N
rxn:2:77928:137422,COCOc1cc2c(cc1C(C)NCCC(c1ccc3c(c1)OCO3)C1CCCC1)CCO2,MOCVJXQEVWKLMH-UHFFFAOYSA-N
rxn:2:77928:85923,COCOc1cc2c(cc1C(C)NCC1CCC(Oc3ccc4c(c3)OCO4)CC1)CCO2,RXWCBTINLRSMJR-UHFFFAOYSA-N
rxn:2:77928:90438,COCOc1cc2c(cc1C(C)NCC1COCCN1C(C)(C)C)CCO2,WKKOGKLCWDPBRF-UHFFFAOYSA-N
rxn:2:77928:98390,COCOc1cc2c(cc1C(C)NCCOC1CCN(C)CC1)CCO2,CWMINDCCPDBBIS-UHFFFAOYSA-N
rxn:2:78092:112588,COc1ccc2c(c1)OCC(OC)C2NCCCC1CCN(c2ccc3c(c2)OCO3)C1,CJKGQVOCMNDVQP-UHFFFAOYSA-N
rxn:2:78092:86768,COc1ccc2c(c1)OCC(OC)C2NCC1(Cc2cc3c(cc2C)OCCO3)COC1,RHNOIIZSDAVILW-UHFFFAOYSA-N
rxn:2:78665:132036,COC1CC1CNC(CCN1CCOCC1)c1ccc2c(c1)OCCO2,ZAOPDDZREHHLJF-UHFFFAOYSA-N
rxn:2:79971:99530,COCCOc1ccc2c(c1)C(NCC(c1ccc3c(c1)OCCCO3)C1COC1)CCC2,UJLWRJJUBACZKF-UHFFFAOYSA-N
rxn:2:80263:101338,COCCOc1cccc2c1CCCC2NC(c1ccc2c(c1)CCCO2)C1COCCO1,KRJNSRYFSVXKHT-UHFFFAOYSA-N
rxn:2:85923:168564,COCCOc1cccc(-c2ccc3c(c2)C(NCC2CCC(Oc4ccc5c(c4)OCO5)CC2)CO3)c1,SKRBQJMHTWXHLB-UHFFFAOYSA-N
rxn:2:85923:77928,COCOc1cc2c(cc1C(C)NCC1CCC(Oc3ccc4c(c3)OCO4)CC1)CCO2,RXWCBTINLRSMJR-UHFFFAOYSA-N
rxn:2:86625:114581,COC(CCNC1CC2(C1)CC(OCc1ccccc1)C2)c1ccc2c(c1)OCCCO2,OZPKMABEEUIUAF-UHFFFAOYSA-N
rxn:2:86625:121548,COC(CCNC1CCCc2ccc(N3CCCC3)cc21)c1ccc2c(c1)OCCCO2,VWHMYJTYBMSTMH-UHFFFAOYSA-N
rxn:2:86625:128725,COC(CCNC(c1ccc2c(c1)CCC2)C1CCOC1)c1ccc2c(c1)OCCCO2,YCXDPGYTWNJIGD-UHFFFAOYSA-N
rxn:2:89524:112459,COCOc1ccc2c(c1)COCC2NCC(c1ccc2c(c1)OCO2)N1CCC(C)C1,ITPIMQZEQFOYCH-UHFFFAOYSA-N
rxn:2:91227:122915,C[Si](C)(C)C1CCCC(NCC#Cc2ccc(COCC3CC3)cc2)C1,UVCMWXSRPWIXQC-UHFFFAOYSA-N
rxn:2:92790:151726,COc1c2c(cc3c1C(CC(C)NCCOC1CCOC1)N(C)CC3)OCO2,RJKGSDQZAHTWJR-UHFFFAOYSA-N
rxn:2:99530:122748,COCCOc1ccc2c(c1)CCC2NCC(c1ccc2c(c1)OCCCO2)C1COC1,RZBUKANKCMMDPA-UHFFFAOYSA-N
rxn:2:99530:141938,COCOc1cc2c(cc1OC)C(NCC(c1ccc3c(c1)OCCCO3)C1COC1)CC2,OSCMATWMGRMCSR-UHFFFAOYSA-N
rxn:2:99530:150136,COCCOc1cccc(-c2ccc3c(c2)C(NCC(c2ccc4c(c2)OCCCO4)C2COC2)CCC3)c1,CMSSKDTWJAQAIG-UHFFFAOYSA-N
rxn:2:99530:168564,COCCOc1cccc(-c2ccc3c(c2)C(NCC(c2ccc4c(c2)OCCCO4)C2COC2)CO3)c1,DUZNTRHEYIUQCI-UHFFFAOYSA-N
rxn:2:99530:79971,COCCOc1ccc2c(c1)C(NCC(c1ccc3c(c1)OCCCO3)C1COC1)CCC2,UJLWRJJUBACZKF-UHFFFAOYSA-N
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rxn:2:104038:115996,CCC(C)N(CC)C1CCCCCC1NC1CC(CN(C)C)C1,IAAYRRRNMLNBDU-UHFFFAOYSA-N
rxn:2:105024:116028,CC[C@@H](CN(C)C)NC1CCCCCC1CN(C)CC1CC1,GUKCEXNUTQEQMW-XBMUEBEBSA-N
rxn:2:105024:76163,CC[C@@H](CN(C)C)NC1CCCC1CN1CC(C)CC(C)C1,FJPHBJVNFJYADQ-NNGLDNROSA-N
rxn:2:105130:94672,CCC(CN(CC)C1CCCCC1)N[C@H]1CCC[C@@H](CN(C)C)C1,IZBORPHUWXLOTL-ITIDOPETSA-N
rxn:2:106465:135290,CCC1CCC(N[C@H]2CCC[C@@H]2N(C)C)C(CN(CC)C2CC2)C1,OKMLNTTUQBYVHX-HWUNJTPJSA-N
rxn:2:107892:133016,CC(CCN(C)CC1CC1)N[C@@H]1CCC[C@H](CN(C)C)C1,UZPWUXUWDBCRSV-XSRYCBBQSA-N
rxn:2:107892:69916,CCCC(CN1CCC(C)C1)N[C@@H]1CCC[C@H](CN(C)C)C1,JGAOBBRPJIELBG-CXUOOODFSA-N
rxn:2:107892:94672,CCC(CN(CC)C1CCCCC1)N[C@@H]1CCC[C@H](CN(C)C)C1,IZBORPHUWXLOTL-SJBAFXMYSA-N
rxn:2:107892:98788,CCC(CN(C)C1CCN(C)CC1)N[C@@H]1CCC[C@H](CN(C)C)C1,IYMQYNFEQSIUID-LJJQOFDWSA-N
rxn:2:108002:140418,Cc1nn(CCN(C)C)c(NCC2CCCCN2C2CCC2)c1C1CC1,PFQOLFNIZMGHBE-UHFFFAOYSA-N
rxn:2:108619:115996,CCC(C)N(CC)C1CCCCCC1N[C@H]1CC[C@H](N(C)C)C1,KMEUFUOJAUWXDR-WTOUOJQSSA-N
rxn:2:108969:94672,CCC(CN(CC)C1CCCCC1)N[C@H]1CCN(C)[C@H]1C,CEWLTAXNRIOPSG-SPQDMEGHSA-N
rxn:2:114147:131199,CC1CC(C)CN(CCCC(C)NC[C@H]2C[C@@H](N(C)C)C2)C1,OIMIEZRGKZSDNS-UDFCRJRASA-N
rxn:2:114147:94672,CCC(CN(CC)C1CCCCC1)NC[C@H]1C[C@@H](N(C)C)C1,XLEPAKOQNQBAAB-CSMZVYHGSA-N
rxn:2:116846:115996,CCC(C)N(CC)C1CCCCCC1NC1(CN(C)C)CC1,SVJAYYRONXXAOB-UHFFFAOYSA-N
rxn:2:116846:123809,CCCCCN(C)C1CCCCCC1NC1(CN(C)C)CC1,ATUASSFMHPCPQU-UHFFFAOYSA-N
rxn:2:116846:94672,CCC(CN(CC)C1CCCCC1)NC1(CN(C)C)CC1,FXELKRAFXZMTLQ-UHFFFAOYSA-N
rxn:2:120633:94672,CCC(CN(CC)C1CCCCC1)N[C@H]1CC[C@@H](CN(C)C)C1,URXLNMDZAMZZCN-KGNCLDLBSA-N
rxn:2:122680:132904,Cc1nc(C2CCCC2)n(C)c1NC1CCN(CCCN(C)C)C2CCCCC12,NNANQLVTWFCFMW-UHFFFAOYSA-N
rxn:2:125584:132904,Cc1cc(C)c(CNC2CCN(CCCN(C)C)C3CCCCC23)[nH]1,KYEJOAFLDVCCGB-UHFFFAOYSA-N
rxn:2:127554:133359,CCC(NCCN(C)C1CCCCC1N(C)C)C1CC2(CCC2)C1,QWQIXERLOHIQDJ-UHFFFAOYSA-N
rxn:2:133359:89167,CCC(NCCN(C)C1CCCCC1N(C)C)C1CC12CC2,VHCCTCMPUKMHKE-UHFFFAOYSA-N
rxn:2:136189:141564,CCCN(C)CC1CC(CC)CCC1N[C@@H]1CC[C@H](N(C)C)C1,BLSDLZCYFLZYBD-XALWKMEDSA-N
rxn:2:136189:99520,CCC(C)CN(C)CC1CCCCCC1N[C@@H]1CC[C@H](N(C)C)C1,HUKCOMDNKADHKM-PAFWHADLSA-N
rxn:2:140418:108002,Cc1nn(CCN(C)C)c(NCC2CCCCN2C2CCC2)c1C1CC1,PFQOLFNIZMGHBE-UHFFFAOYSA-N
rxn:2:67358:119164,CCCCN(C)CC1CCCCC1N[C@H](CN(C)C)C1CCCCC1,LCUWTYYSPAJNNB-LZBANZJXSA-N
rxn:2:67358:133016,CC(CCN(C)CC1CC1)N[C@H](CN(C)C)C1CCCCC1,JIGPVOXXNPDQDW-LRTDYKAYSA-N
rxn:2:67358:98788,CCC(CN(C)C1CCN(C)CC1)N[C@H](CN(C)C)C1CCCCC1,ZBTYUHZROBDXJV-VGAJERRHSA-N
rxn:2:68678:91675,CN1C2CCC1CC(CNC1C[C@@H]3COC[C@H]13)(N(C)CC1CC1)C2,MBLPOGLBANZTIQ-ZZASFCMCSA-N
rxn:2:69916:107892,CCCC(CN1CCC(C)C1)N[C@@H]1CCC[C@H](CN(C)C)C1,JGAOBBRPJIELBG-CXUOOODFSA-N
rxn:2:69968:132904,COCc1cc(NC2CCN(CCCN(C)C)C3CCCCC23)no1,BFSQOTHTGDIWMO-UHFFFAOYSA-N
rxn:2:71368:113899,CCC(Nc1onc(CN(C)C)c1C)C1CCCCN1C1CCCC1,ROQWVQMSZRBZOT-UHFFFAOYSA-N
rxn:2:73491:99008,CCCC(CN(C)C1CC1)NC(CN(C)C)C1CCCCC1,KFPJQKSGESUJKO-UHFFFAOYSA-N
rxn:2:74555:115996,CCC(C)N(CC)C1CCCCCC1N[C@]1(C)C[C@H](N(C)C)C1,XPMBNTZWVUQJLS-POJCJXCXSA-N
rxn:2:75326:80913,CN1CCC[C@H](N(C)CCNC2CCC3CC4CCCN3C42)C1,MSBWEWVRCUJZGL-ZYQTYTJFSA-N
rxn:2:76163:105024,CC[C@@H](CN(C)C)NC1CCCC1CN1CC(C)CC(C)C1,FJPHBJVNFJYADQ-NNGLDNROSA-N
rxn:2:76163:115192,CC[C@H](CN(C)C)NC1CCCC1CN1CC(C)CC(C)C1,FJPHBJVNFJYADQ-GSBYPIHSSA-N
rxn:2:77056:94672,CCC(CN(CC)C1CCCCC1)N[C@H]1CCC[C@H]1CN(C)C,IQSNWPGTXIBUTB-DXCJPMOASA-N
rxn:2:78034:94672,CCC(CN(CC)C1CCCCC1)NC1CCC(N(C)C)C1,CFERAODUMDTWAI-UHFFFAOYSA-N
rxn:2:78182:99154,COCC1CCCN1CCNC1CCCCCC1N(C)Cc1ccc(C)o1,RSVGYCOBTAXJJP-UHFFFAOYSA-N
rxn:2:82279:84288,Cc1ccc(CCN(C)CNC2CCCC3(CCC[C@H](F)C3)C2)c(C)c1C,LNXVSZOWWZXHTR-BOMBAVFCSA-N
rxn:2:84063:87687,CCN1CCCCCC1C1CCCCC1Nc1cc(CN(C)C)n[nH]1,ZMBDISMAVBYNGL-UHFFFAOYSA-N
rxn:2:84190:94672,CCC(CN(CC)C1CCCCC1)NC1CCCC(CN(C)C)C1,IZBORPHUWXLOTL-UHFFFAOYSA-N
rxn:2:89167:133359,CCC(NCCN(C)C1CCCCC1N(C)C)C1CC12CC2,VHCCTCMPUKMHKE-UHFFFAOYSA-N
rxn:2:89237:139821,CC1(CCCNC2CCCCC2CN2CCOC3CCCC32)CC1,GGGKHCKAMAPFIQ-UHFFFAOYSA-N
rxn:2:89237:94795,CC1(CCCNC2CCCC2CN2CCOC3CCCCC32)CC1,RCBCLLUEMVIGKC-UHFFFAOYSA-N
rxn:2:91675:68678,CN1C2CCC1CC(CNC1C[C@@H]3COC[C@H]13)(N(C)CC1CC1)C2,MBLPOGLBANZTIQ-ZZASFCMCSA-N
rxn:2:94672:104038,CCC(CN(CC)C1CCCCC1)NC1CC(CN(C)C)C1,KTCTYRRSQCDYSJ-UHFFFAOYSA-N
rxn:2:94672:105130,CCC(CN(CC)C1CCCCC1)N[C@H]1CCC[C@@H](CN(C)C)C1,IZBORPHUWXLOTL-ITIDOPETSA-N
rxn:2:94672:107892,CCC(CN(CC)C1CCCCC1)N[C@@H]1CCC[C@H](CN(C)C)C1,IZBORPHUWXLOTL-SJBAFXMYSA-N
rxn:2:94672:108969,CCC(CN(CC)C1CCCCC1)N[C@H]1CCN(C)[C@H]1C,CEWLTAXNRIOPSG-SPQDMEGHSA-N
rxn:2:94672:114147,CCC(CN(CC)C1CCCCC1)NC[C@H]1C[C@@H](N(C)C)C1,XLEPAKOQNQBAAB-CSMZVYHGSA-N
rxn:2:94672:116846,CCC(CN(CC)C1CCCCC1)NC1(CN(C)C)CC1,FXELKRAFXZMTLQ-UHFFFAOYSA-N
rxn:2:94672:120633,CCC(CN(CC)C1CCCCC1)N[C@H]1CC[C@@H](CN(C)C)C1,URXLNMDZAMZZCN-KGNCLDLBSA-N
rxn:2:98788:107892,CCC(CN(C)C1CCN(C)CC1)N[C@@H]1CCC[C@H](CN(C)C)C1,IYMQYNFEQSIUID-LJJQOFDWSA-N
rxn:2:99008:73491,CCCC(CN(C)C1CC1)NC(CN(C)C)C1CCCCC1,KFPJQKSGESUJKO-UHFFFAOYSA-N
rxn:2:99520:136189,CCC(C)CN(C)CC1CCCCCC1N[C@@H]1CC[C@H](N(C)C)C1,HUKCOMDNKADHKM-PAFWHADLSA-N
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FCAC28875292D194_842A446A969BD5D4_6038_UN,COC1=C(C(=CC(=C1)CNC(=O)C2=C(C(=CC=C2)[S](=O)(=O)Cl)F)CC=C)OC,VRXZWMTZDYSBKU-UHFFFAOYSA-N
FCADC0F0D364ADA1_5F75A32A773C5F27_6029_UN,N(C1=CC2=C(N=C1)OCC2)[S](C3=CC4=C(C=C3)[NH]C(=C4)C)(=O)=O,QRCCYTYKMREDLL-UHFFFAOYSA-N
FE8DE6D2B0AEEE38_F1D976501E9B604B_6034_UN,O=C1N(C(=CC2=C1C=CC=C2)N3CCOCC3)CC45CCC(CC4)(C(F)(F)F)CC5,YWTKGFRHFBWNMB-UHFFFAOYSA-N
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rxn:2:100839:126446,COc1cc(C2CC2CNC(c2ccc3c(c2)CCCC3)C2CCCCO2)cc2c1OCO2,YIKAYCZMOITFTR-UHFFFAOYSA-N
rxn:2:100839:128935,COc1cc(C2CC2CNC2CCC(C)CC2CN2CCCCCC2)cc2c1OCO2,KZDJLZLTZAPPPE-UHFFFAOYSA-N
rxn:2:100839:135458,COc1cc(C2CC2CNC(CN2CCCCCC2)c2ccc3c(c2)CCC3)cc2c1OCO2,RJYADTRWXPGNGM-UHFFFAOYSA-N
rxn:2:100839:66687,COc1cc(C2CC2CNC2CC(C)CCc3cc4c(cc32)OCCCO4)cc2c1OCO2,OPCSMRDHAVIGGF-UHFFFAOYSA-N
rxn:2:100839:69865,COc1cc(C2CC2CNC2CCC(C)CC2CN2CCCCCCC2)cc2c1OCO2,OOUJSSNVOANJEG-UHFFFAOYSA-N
rxn:2:100839:70056,COc1cc(C2CC2CNC2CCCCC2OC2CC2)cc2c1OCO2,XNJIMWDIPLZFQC-UHFFFAOYSA-N
rxn:2:100839:77220,COc1cc(C2CC2CNC(CN2CCCCC2)c2ccc3c(c2)OCO3)cc2c1OCO2,SNKPHBWISCIKGV-UHFFFAOYSA-N
rxn:2:107725:77220,COc1ccc2c(c1)CC(C)CC2CNC(CN1CCCCC1)c1ccc2c(c1)OCO2,YGAZNBJOFLWIGE-UHFFFAOYSA-N
rxn:2:108584:84296,CCC(NCC1CCCC1OC1CCC1)c1cc2c(cc1OC)OCO2,HIJKJZPNLQVUIW-UHFFFAOYSA-N
rxn:2:121330:142888,COc1ccc2c(c1)OC1(CCC(F)(F)CC1)CC2Nc1cc2c(cc1OC1COC1)OCO2,PVPRSACREXHCMC-UHFFFAOYSA-N
rxn:2:126356:131073,COc1cc(N2CCC(F)(F)C2)ccc1NC1CCCC23CC(CO2)C13,HQARDVQOHMTPNY-UHFFFAOYSA-N
rxn:2:131073:126356,COc1cc(N2CCC(F)(F)C2)ccc1NC1CCCC23CC(CO2)C13,HQARDVQOHMTPNY-UHFFFAOYSA-N
rxn:2:142888:161866,COc1ccc2c(c1)OC1(CCC(F)(F)CC1)CC2Nc1nn(C)cc1-c1ccc2c(c1)OCCCO2,JITFZWWILPTDEC-UHFFFAOYSA-N
rxn:2:142888:168184,COc1ccc2c(c1)OC1(CCC(F)(F)CC1)CC2Nc1onc(C2CC2)c1-c1ccc2c(c1)OCO2,UERUOXREVYRCQU-UHFFFAOYSA-N
rxn:2:168184:142888,COc1ccc2c(c1)OC1(CCC(F)(F)CC1)CC2Nc1onc(C2CC2)c1-c1ccc2c(c1)OCO2,UERUOXREVYRCQU-UHFFFAOYSA-N
rxn:2:66687:100839,COc1cc(C2CC2CNC2CC(C)CCc3cc4c(cc32)OCCCO4)cc2c1OCO2,OPCSMRDHAVIGGF-UHFFFAOYSA-N
rxn:2:67345:139103,CCN1CC2C3CC(Nc4cc5c(cc4OC)OCO5)CC3C(C1)C2(F)F,TVJORNDMXZKBDM-UHFFFAOYSA-N
rxn:2:68045:154363,COc1ccsc1C(NCC1CC2(CCCCCC2)O1)c1ccc2c(c1)CCCCO2,XHHOQWIWNLOWBF-UHFFFAOYSA-N
rxn:2:69578:106005,CCC(NCC1C2CCC(F)(F)C21)c1cc(OC)c2c(c1OC)OCO2,PCXJFZMBZMQYQD-UHFFFAOYSA-N
rxn:2:69865:100839,COc1cc(C2CC2CNC2CCC(C)CC2CN2CCCCCCC2)cc2c1OCO2,OOUJSSNVOANJEG-UHFFFAOYSA-N
rxn:2:70056:100839,COc1cc(C2CC2CNC2CCCCC2OC2CC2)cc2c1OCO2,XNJIMWDIPLZFQC-UHFFFAOYSA-N
rxn:2:77220:100839,COc1cc(C2CC2CNC(CN2CCCCC2)c2ccc3c(c2)OCO3)cc2c1OCO2,SNKPHBWISCIKGV-UHFFFAOYSA-N
rxn:2:77220:107725,COc1ccc2c(c1)CC(C)CC2CNC(CN1CCCCC1)c1ccc2c(c1)OCO2,YGAZNBJOFLWIGE-UHFFFAOYSA-N
rxn:2:77220:77346,COc1ccc2c(c1)C(NC(CN1CCCCC1)c1ccc3c(c1)OCO3)CC1(CCC1)O2,DOKMJCWCHUHJNT-UHFFFAOYSA-N
rxn:2:77346:77220,COc1ccc2c(c1)C(NC(CN1CCCCC1)c1ccc3c(c1)OCO3)CC1(CCC1)O2,DOKMJCWCHUHJNT-UHFFFAOYSA-N
rxn:2:86495:102771,FC1(F)CCOCCC1Nc1ccc(OC2C3CC4CC(C3)CC2C4)cn1,HWTFJUBKPPRSMC-UHFFFAOYSA-N
rxn:2:95727:100839,COc1cc(C2CC2CNC2CCCCC2N2CCN(CC3CC3)CC2)cc2c1OCO2,PDZIZCDXCGCNGI-UHFFFAOYSA-N
rxn:2:97324:126348,COc1ccc2c(c1)OC1(CCCC1)CC2NC(CN1CCCCC1)c1ccc2c(c1)OCO2,NQNQEBVTMSNTSF-UHFFFAOYSA-N
rxn:2:97840:138756,COc1ccc[nH]/c1=N\NC1CC2(C)C3CN(C4CC4)CC(C3(F)F)C2(C)C1,YFQCDJDTCZYMHK-UHFFFAOYSA-N
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021332C7E97ABC60_C4E0014B4ED85DE4_6026_UN,COC1=CC=C(C=C1)OC2=CC=C(C=C2)[S](=O)(=O)NC3=CC(=C(CN(C)C)C=C3)C,JIUIPFKUBOOICY-UHFFFAOYSA-N
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rxn:2:138252:144771,CCN(C)C1CCCCCC1Nc1cc(C2CCCCN2C)nc2cnc(C)n12,KQNFVVHXAKXVLV-UHFFFAOYSA-N
rxn:2:138956:128931,CN1CCC(CN(C)Cc2cc(NC3CCCCC3C3CCCN3C)n[nH]2)C1,UUSLDAQHKCFGFA-UHFFFAOYSA-N
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rxn:2:138956:67569,CN1CCC(CN(C)Cc2cc(NC3CCCCCCCC3)n[nH]2)C1,DAGSXQODBLNELV-UHFFFAOYSA-N
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rxn:2:139616:104771,CN(C)C1CCN(CCNC2CC3CCCN3C(C)(C)C2)CC1,ZSAJISXZNDFMGF-UHFFFAOYSA-N
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rxn:2:70799:75112,CN(C)CCn1cc(C2CCC2)c(NC2CCN(C)C3CCCC23)n1,MWDQWSQDEFLWGB-UHFFFAOYSA-N
rxn:2:70950:99753,CN(C)CCn1cc(NC2CCCN(C)CC2)c(C2CCCCC2)n1,YWNYZTGOSFTIMD-UHFFFAOYSA-N
rxn:2:71091:78433,CN(C)[C@@H]1CC[C@@H](NC2CCC(C)(N3CCC3)CC2)CC1F,LDMZPEHGADMTCX-PASYZDRLSA-N
rxn:2:73856:99530,CCOc1ccc2c(c1)CCCCC2NCC(c1ccc2c(c1)OCCCO2)C1COC1,JARIQUJSTUYHBS-UHFFFAOYSA-N
rxn:2:74436:80088,COC1(CNC(CC2=NCCO2)c2ccc3c(c2)OCO3)CCSCC1,JDOCWSXRKWDBDO-UHFFFAOYSA-N
rxn:2:76229:127670,CN(CCc1cc[nH]c1)CC1CCC(NCC2CCC[Si](C)(C)CC2)CC1,KIJWRNNWYUVVMQ-UHFFFAOYSA-N
rxn:2:76567:128931,CN1CCCC(Oc2ccc(NC3CCCCC3C3CCCN3C)nn2)C1,SEMXDNXHGSIFHH-UHFFFAOYSA-N
rxn:2:77255:132036,COc1ccc2c(c1)CC(NC(CCN1CCOCC1)c1ccc3c(c1)OCCO3)CO2,SHLCUBBOSNTAIB-UHFFFAOYSA-N
rxn:2:77965:149145,COc1ccc(C(CCN2CCCCC2)NCC23COCCN2CCOC3)c2ccccc12,HBDFXTLORAKGKH-UHFFFAOYSA-N
rxn:2:80088:134115,COc1cccc2c1OCCN(CCNC(CC1=NCCO1)c1ccc3c(c1)OCO3)C2,BTCIRXFUPGBOLM-UHFFFAOYSA-N
rxn:2:80088:99974,COc1cccc2c1OCCN(CCCNC(CC1=NCCO1)c1ccc3c(c1)OCO3)C2,WLOAHXOBLXMOKI-UHFFFAOYSA-N
rxn:2:81872:113483,CCCC(COc1ccc2c(c1)CCC2)NC1(c2ccc3c(c2)OCCCO3)CCOCC1,SMKJNAOBVAKNJF-UHFFFAOYSA-N
rxn:2:84063:137269,CN(C)Cc1cc(NC2CCCCCC2CN2CCN(C)CC2)[nH]n1,VHVZIKPUOUQCKC-UHFFFAOYSA-N
rxn:2:86471:104771,CN1CCOC(Cn2ccc(NC3CC4CCCN4C(C)(C)C3)n2)C1,FOAPEPVHGSQLFG-UHFFFAOYSA-N
rxn:2:86625:67296,COC(CCNC(C)c1ccc2c(c1)OCCOCCOCCO2)c1ccc2c(c1)OCCCO2,UVWZODYSSHAOJS-UHFFFAOYSA-N
rxn:2:89497:132036,COc1ccc2c(c1)C(CNC(CCN1CCOCC1)c1ccc3c(c1)OCCO3)CCCO2,HCQQLAAIWRMTMY-UHFFFAOYSA-N
rxn:2:90537:138956,CN1CCC(CN(C)Cc2cc(NC3CCCCC3C3CC3)n[nH]2)C1,OXTZEQKYOLSGJV-UHFFFAOYSA-N
rxn:2:97368:156397,COc1cc2c(c3ccccc13)CCCCC2NCC1CN(CCC2CSC2)CCO1,QKBJMROCCFTGIK-UHFFFAOYSA-N
rxn:2:99359:105859,CN(c1ccc2c(c1)OCO2)C(C)(C)CCNC1CCC(F)C2CCC12,JCDNLVNVZQUWNZ-UHFFFAOYSA-N
rxn:2:99530:73856,CCOc1ccc2c(c1)CCCCC2NCC(c1ccc2c(c1)OCCCO2)C1COC1,JARIQUJSTUYHBS-UHFFFAOYSA-N
rxn:2:99753:70950,CN(C)CCn1cc(NC2CCCN(C)CC2)c(C2CCCCC2)n1,YWNYZTGOSFTIMD-UHFFFAOYSA-N
rxn:2:99974:80088,COc1cccc2c1OCCN(CCCNC(CC1=NCCO1)c1ccc3c(c1)OCO3)C2,WLOAHXOBLXMOKI-UHFFFAOYSA-N
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rxn:2:106157:154363,COc1ccsc1C(NC1CCC2(CC1)COCCO2)c1ccc2c(c1)CCCCO2,GUGWWCLUWLTFCH-UHFFFAOYSA-N
rxn:2:107060:84296,CCC(NCCC1CCC(c2ccc3c(c2)OCO3)CC1)c1cc2c(cc1OC)OCO2,IMXKDPULSXRAHG-UHFFFAOYSA-N
rxn:2:107659:137269,CCc1ccc(N(C)C)c(NC2CCCCCC2CN2CCN(C)CC2)c1,CXKILXUJJVCIKE-UHFFFAOYSA-N
rxn:2:108447:135102,COc1cc2c(c(OC)c1C(C)NCC(F)C1CCCCCC1)OCO2,YPMWVKFOQQOSQP-UHFFFAOYSA-N
rxn:2:113973:123821,COc1cc(C(C)NCC2(c3ccc4c(c3)OCCO4)CCCC2)c(OC)c2c1OCO2,DKJGTTCHCYXVIA-UHFFFAOYSA-N
rxn:2:113973:127114,COc1cc(C(C)NCC2(c3ccc4c(c3)OCO4)CCOCC2)c(OC)c2c1OCO2,OVJRLLNMCODZRY-UHFFFAOYSA-N
rxn:2:118220:124789,COc1cc(CCCNC2CCC(C)(N3CCOCC3)CC2)cc2c1OCO2,PIDQFTUABQMPFA-UHFFFAOYSA-N
rxn:2:124338:154363,COc1ccsc1C(NC1CCC2(CCCCO2)CC1)c1ccc2c(c1)CCCCO2,SEMSTMWDAJMDEU-UHFFFAOYSA-N
rxn:2:125359:154363,COc1ccsc1C(NC1CCOCC12CCOCC2)c1ccc2c(c1)CCCCO2,TYEHHJYBJWOWRJ-UHFFFAOYSA-N
rxn:2:127114:113973,COc1cc(C(C)NCC2(c3ccc4c(c3)OCO4)CCOCC2)c(OC)c2c1OCO2,OVJRLLNMCODZRY-UHFFFAOYSA-N
rxn:2:128469:154363,COc1ccsc1C(NC1CCCOC12CCOCC2)c1ccc2c(c1)CCCCO2,LYXVSNAYISAREO-UHFFFAOYSA-N
rxn:2:133361:101709,COc1cc(CCNC(c2ccc3c(c2)OCCCO3)C2CCCCC2)cc2c1OCO2,XVEPJNYIXSPJNT-UHFFFAOYSA-N
rxn:2:136970:154363,COc1ccsc1C(NCC1CC2(CCOCC2)CO1)c1ccc2c(c1)CCCCO2,SJGIQFXGCJINSI-UHFFFAOYSA-N
rxn:2:72986:101709,COc1cc(CNC(c2ccc3c(c2)OCCCO3)C2CCCCC2)cc2c1OCCO2,XEUZJYUIMTZMAD-UHFFFAOYSA-N
rxn:2:78834:100839,COc1cc(C2CC2CNC2CCOC23CCOCC3)cc2c1OCO2,DNONRBNYCNEXHI-UHFFFAOYSA-N
rxn:2:79585:131822,COC1COCCC1NC1CCCC1CCC1=NC(C)(C)CC(C)O1,VQPVOBMOPXUHPA-UHFFFAOYSA-N
rxn:2:80263:84296,CCC(NC(c1ccc2c(c1)CCCO2)C1COCCO1)c1cc2c(cc1OC)OCO2,ZYGUDVNPAATJDG-UHFFFAOYSA-N
rxn:2:81278:107559,CCC(CSC1CCOCC1)NCc1cc2c(cc1OC)OCCCO2,DVTMZKOJGNQZMV-UHFFFAOYSA-N
rxn:2:81872:84296,CCC(NC1(c2ccc3c(c2)OCCCO3)CCOCC1)c1cc2c(cc1OC)OCO2,HTFLGFWSKPECMX-UHFFFAOYSA-N
rxn:2:84296:103518,CCC(NCC1(c2ccc3c(c2)OCCO3)CCCCC1)c1cc2c(cc1OC)OCO2,DBXKZTFNUKUYNI-UHFFFAOYSA-N
rxn:2:84296:107060,CCC(NCCC1CCC(c2ccc3c(c2)OCO3)CC1)c1cc2c(cc1OC)OCO2,IMXKDPULSXRAHG-UHFFFAOYSA-N
rxn:2:84296:120375,CCC(NCC1(c2ccc3c(c2)OCO3)CCCCCC1)c1cc2c(cc1OC)OCO2,PHDYGSYIWVISPS-UHFFFAOYSA-N
rxn:2:84296:81872,CCC(NC1(c2ccc3c(c2)OCCCO3)CCOCC1)c1cc2c(cc1OC)OCO2,HTFLGFWSKPECMX-UHFFFAOYSA-N
rxn:2:84296:85484,CCC(Nc1ccc2c(c1)CCC(N1CCOCC1)CC2)c1cc2c(cc1OC)OCO2,ZUCQEXQFQGWSAL-UHFFFAOYSA-N
rxn:2:84296:99530,CCC(NCC(c1ccc2c(c1)OCCCO2)C1COC1)c1cc2c(cc1OC)OCO2,OVQZSNFKMHQPEH-UHFFFAOYSA-N
rxn:2:84473:128369,COc1cc(C2CC2CCNC2CCC3(CCCCO3)CC2)cc2c1OCO2,BMXMAEJFMUQCIG-UHFFFAOYSA-N
rxn:2:89248:131822,COC1CCOCC1NC1CCCC1CCC1=NC(C)(C)CC(C)O1,QCQQMVTZLKDPLY-UHFFFAOYSA-N
rxn:2:99530:84296,CCC(NCC(c1ccc2c(c1)OCCCO2)C1COC1)c1cc2c(cc1OC)OCO2,OVQZSNFKMHQPEH-UHFFFAOYSA-N
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rxn:2:100839:109037,COc1cc(C2CC2CNCC2CCCN2C2CCCC2)cc2c1OCO2,LXAUDRCVIVGGLB-UHFFFAOYSA-N
rxn:2:100839:124652,COc1cc(C2CC2CNC2CCOC3(CCOCC3)C2)cc2c1OCO2,BAWBPOVJHMUTLM-UHFFFAOYSA-N
rxn:2:102181:113447,COc1ccc2c(c1)CC(CNC1CCC(C3(C4CCOCC4)COC3)CC1)CO2,SLMRWCDWYRUYGG-UHFFFAOYSA-N
rxn:2:102181:121464,COc1ccc2c(c1)CC(CNC1CCC(C3(C4CCOCC4)COC3)CC1)O2,DSEBMGUOQOUDQU-UHFFFAOYSA-N
rxn:2:102181:136698,COc1ccc2c(c1)CCC(CNC1CCC(C3(C4CCOCC4)COC3)CC1)O2,DXIJITINOPOUMI-UHFFFAOYSA-N
rxn:2:106465:137212,CCCCN1C(CN[C@H]2CCC[C@@H]2N(C)C)CCCC1C(C)C,ZIIWIJZBNCMVBQ-PCODVIEZSA-N
rxn:2:107009:114160,COC(CNCC#Cc1csc(CN2CCOCC2)c1)C1CCOCC1,LFSCCQXPJFPYBC-UHFFFAOYSA-N
rxn:2:107009:134293,COC(CNCC#Cc1csc(CN2CCOCC2)c1)C1CCOC1,YGVZFUVHFKGTFE-UHFFFAOYSA-N
rxn:2:107009:92796,COC1CC2(CC(NCC#Cc3csc(CN4CCOCC4)c3)CCO2)C1,XBUGSKBCJCJDTG-UHFFFAOYSA-N
rxn:2:107759:141581,COc1ccc2c(c1)C(NCC1CCN(Cc3ccc(C4CC4C)o3)CC1)CCCO2,DZDFSHFYXOHHQP-UHFFFAOYSA-N
rxn:2:108002:100839,COc1cc(C2CC2CNCC2CCCCN2C2CCC2)cc2c1OCO2,SFHVMPKBUGZUGA-UHFFFAOYSA-N
rxn:2:108278:92796,COC1CC2(CC(NCCc3ccc(CN4CCOCC4)o3)CCO2)C1,MRTAYWRQROXHSZ-UHFFFAOYSA-N
rxn:2:108419:100839,COc1cc(C2CC2CNCC2CCCCN2C2CCCCC2)cc2c1OCO2,FFORNGBQQNAYSE-UHFFFAOYSA-N
rxn:2:109037:100839,COc1cc(C2CC2CNCC2CCCN2C2CCCC2)cc2c1OCO2,LXAUDRCVIVGGLB-UHFFFAOYSA-N
rxn:2:110248:118727,COc1ccc2c(c1)C(NCC1CCN(Cc3ccc4c(c3)OCO4)CC1)CC1(CCCC1)O2,YVIFLSHQTINPCY-UHFFFAOYSA-N
rxn:2:110396:113490,CCC1CCCN(CCCC(C)N[C@H]2CCC[C@H]2N(C)C)C1,GTIBBAFMQLXMEC-WZOJCFFYSA-N
rxn:2:111365:158875,COc1cc2c(cc1-c1cccc3c1CCC3)CCC2NCC1CCC(C2CCCO2)O1,KEFYLKUQWVZTKG-UHFFFAOYSA-N
rxn:2:111888:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCc1ccc(C2CC2C)o1,KFAJTUFSMXCJMW-UHFFFAOYSA-N
rxn:2:113447:102181,COc1ccc2c(c1)CC(CNC1CCC(C3(C4CCOCC4)COC3)CC1)CO2,SLMRWCDWYRUYGG-UHFFFAOYSA-N
rxn:2:113490:110396,CCC1CCCN(CCCC(C)N[C@H]2CCC[C@H]2N(C)C)C1,GTIBBAFMQLXMEC-WZOJCFFYSA-N
rxn:2:118727:110248,COc1ccc2c(c1)C(NCC1CCN(Cc3ccc4c(c3)OCO4)CC1)CC1(CCCC1)O2,YVIFLSHQTINPCY-UHFFFAOYSA-N
rxn:2:118727:112596,COc1cc2c(c3c1C(NCC1CCN(Cc4ccc5c(c4)OCO5)CC1)CC(C)O3)CCO2,OBHJHHWCLACIEI-UHFFFAOYSA-N
rxn:2:118727:68597,COC1CCC2(CC1)CC(NCC1CCN(Cc3ccc4c(c3)OCO4)CC1)CCO2,VACYETTXXZRUDR-UHFFFAOYSA-N
rxn:2:119473:133317,COCC(CC1CCOCC1)NCc1ccc(CN2CCOCC2)o1,VOIXSUXBWORAMA-UHFFFAOYSA-N
rxn:2:121464:102181,COc1ccc2c(c1)CC(CNC1CCC(C3(C4CCOCC4)COC3)CC1)O2,DSEBMGUOQOUDQU-UHFFFAOYSA-N
rxn:2:126812:69184,CN1CCN(C)C(COc2ccc(NC3CC([Si](C)(C)C)C34CCC4)nc2)C1,SXGIQYHPJOISJK-UHFFFAOYSA-N
rxn:2:127114:69268,COc1cc2c(c3c1C(NCC1(c4ccc5c(c4)OCO5)CCOCC1)C[C@@H](C)O3)CCO2,QXEHBLBPKUTTIW-VTBWFHPJSA-N
rxn:2:128784:131088,COc1nc(C(C)NCCC2CCC(N3CCC(N(C)C)C3)C2)co1,MIGNLMISFFLNJB-UHFFFAOYSA-N
rxn:2:136580:79973,COC1COc2cc(C)ccc2C1NCCCN1CCC(N2CCSCC2)CC1,ZIDUVXHMBNSRLZ-UHFFFAOYSA-N
rxn:2:136698:102181,COc1ccc2c(c1)CCC(CNC1CCC(C3(C4CCOCC4)COC3)CC1)O2,DXIJITINOPOUMI-UHFFFAOYSA-N
rxn:2:139396:92796,COC1CC2(CC(NCCC3CC3c3ccc4c(c3)CCO4)CCO2)C1,XNJBFXFPHPRNFS-UHFFFAOYSA-N
rxn:2:141181:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCCC1CC12CCOCC2,IJADINKNZBYILL-UHFFFAOYSA-N
rxn:2:141581:107759,COc1ccc2c(c1)C(NCC1CCN(Cc3ccc(C4CC4C)o3)CC1)CCCO2,DZDFSHFYXOHHQP-UHFFFAOYSA-N
rxn:2:143541:161898,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCc1ncc(-c2ccc3c(c2)OCCCO3)o1,CFUVBUACICLWLM-UHFFFAOYSA-N
rxn:2:161898:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCc1ncc(-c2ccc3c(c2)OCCCO3)o1,CFUVBUACICLWLM-UHFFFAOYSA-N
rxn:2:66885:100839,COc1cc(C2CC2CNC2CCCCC2N2CCCOCC2)cc2c1OCO2,IPUOIERAUQTUFJ-UHFFFAOYSA-N
rxn:2:68597:118727,COC1CCC2(CC1)CC(NCC1CCN(Cc3ccc4c(c3)OCO4)CC1)CCO2,VACYETTXXZRUDR-UHFFFAOYSA-N
rxn:2:68597:141874,COC1CCC2(CC1)CC(NCCC1CC1c1ccc(N3CCOCC3)cc1)CCO2,NHKKEKMATGXYMV-UHFFFAOYSA-N
rxn:2:68597:167975,COC1CCC2(CC1)CC(NC1COCC1Oc1nccc3ccccc13)CCO2,CAZPUOMYHALZMA-UHFFFAOYSA-N
rxn:2:68597:79697,COC1CCC2(CC1)CC(NCCC1COCCN1Cc1ccccn1)CCO2,OZBFMIDPGZDWTR-UHFFFAOYSA-N
rxn:2:68597:85923,COC1CCC2(CC1)CC(NCC1CCC(Oc3ccc4c(c3)OCO4)CC1)CCO2,ULJSUCHPOAHCNQ-UHFFFAOYSA-N
rxn:2:68597:88161,COC1CCC2(CC1)CC(NCc1ccc(C#CC3CC3)cc1)CCO2,GXUHOJKFOHZYMI-UHFFFAOYSA-N
rxn:2:68597:94913,COC1CCC2(CC1)CC(NCc1cccc(C#CC3CC3)c1)CCO2,ARNRMYDLTOFAOH-UHFFFAOYSA-N
rxn:2:68597:95898,COC1CCC2(CC1)CC(Nc1cc(-c3cccs3)nn1CC1CCCO1)CCO2,OEKXBGLJXOKZRZ-UHFFFAOYSA-N
rxn:2:69184:110627,CCN(c1ccnc(NC2CC([Si](C)(C)C)C23CCC3)n1)C1CCCC1,DHINNJMBYYPTEK-UHFFFAOYSA-N
rxn:2:69184:114815,CN1CCC(c2ccnc(CCNC3CC([Si](C)(C)C)C34CCC4)n2)C1,XRSWWRXCKJVMNM-UHFFFAOYSA-N
rxn:2:69184:126812,CN1CCN(C)C(COc2ccc(NC3CC([Si](C)(C)C)C34CCC4)nc2)C1,SXGIQYHPJOISJK-UHFFFAOYSA-N
rxn:2:69184:78599,COc1ccc(C2(CNC3CC([Si](C)(C)C)C34CCC4)CCCCC2)nc1,YICIMSJNPGAOPB-UHFFFAOYSA-N
rxn:2:69268:107060,COc1cc2c(c3c1C(NCCC1CCC(c4ccc5c(c4)OCO5)CC1)C[C@@H](C)O3)CCO2,KOMFZVWVHDOLLJ-GFBUDZSGSA-N
rxn:2:69268:127114,COc1cc2c(c3c1C(NCC1(c4ccc5c(c4)OCO5)CCOCC1)C[C@@H](C)O3)CCO2,QXEHBLBPKUTTIW-VTBWFHPJSA-N
rxn:2:69268:95680,COc1cc2c(c3c1C(NCCC(c1ccc4c(c1)OCO4)C1CC1)C[C@@H](C)O3)CCO2,NDGWBAUQSUJSAO-MYWSLZCHSA-N
rxn:2:70645:80967,COc1ccc2c(c1)C(NCC1CCC(CN3CCOC4CCCC43)O1)CO2,CHDOEZNMGLGKKB-UHFFFAOYSA-N
rxn:2:72192:112596,COc1cc2c(c3c1C(NCCC1CCN(c4ccc5c(c4)OCO5)CC1)CC(C)O3)CCO2,FVFZFCZQVRYENK-UHFFFAOYSA-N
rxn:2:73715:76532,COc1ccccc1C(CC1CCOCC1)NCCCN1CCC2(CC1)CC(OC)CCO2,ZONDMJDVGOBZFY-UHFFFAOYSA-N
rxn:2:74293:76532,COc1ccccc1C(CN1CC1)NCCCN1CCC2(CC1)CC(OC)CCO2,YBTKXKVHRDJXHY-UHFFFAOYSA-N
rxn:2:75532:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NC1CCCCCC1c1ccc2c(c1)OCCO2,DQRHTSJYTXUMTD-UHFFFAOYSA-N
rxn:2:75678:158875,COc1cc2c(cc1-c1cccc3c1CCC3)CCC2NCC1CCN(C2COC2)CCO1,NMMNWEYCFJWXRI-UHFFFAOYSA-N
rxn:2:76218:92796,COC1CC2(CC(NCc3ccc(COC4CCCCC4)o3)CCO2)C1,YSHZYKMKKSEVLI-UHFFFAOYSA-N
rxn:2:76252:134293,CCC1CCN(Cc2ccc(C)c(NCC(OC)C3CCOC3)c2)CC1,ZEPSBKXCKFQGHT-UHFFFAOYSA-N
rxn:2:76532:141576,COc1ccccc1C(CN1CCCC1)NCCCN1CCC2(CC1)CC(OC)CCO2,LSAGDSRFZIXPTO-UHFFFAOYSA-N
rxn:2:76532:73715,COc1ccccc1C(CC1CCOCC1)NCCCN1CCC2(CC1)CC(OC)CCO2,ZONDMJDVGOBZFY-UHFFFAOYSA-N
rxn:2:76532:74293,COc1ccccc1C(CN1CC1)NCCCN1CCC2(CC1)CC(OC)CCO2,YBTKXKVHRDJXHY-UHFFFAOYSA-N
rxn:2:77936:80967,COc1cccc2c1C(NCC1CCC(CN3CCOC4CCCC43)O1)CCO2,AEFGCUFCFUOKPI-UHFFFAOYSA-N
rxn:2:79697:68597,COC1CCC2(CC1)CC(NCCC1COCCN1Cc1ccccn1)CCO2,OZBFMIDPGZDWTR-UHFFFAOYSA-N
rxn:2:79973:136580,COC1COc2cc(C)ccc2C1NCCCN1CCC(N2CCSCC2)CC1,ZIDUVXHMBNSRLZ-UHFFFAOYSA-N
rxn:2:80967:107759,COc1ccc2c(c1)C(NCC1CCC(CN3CCOC4CCCC43)O1)CCCO2,SMJUYWRHRXJDIU-UHFFFAOYSA-N
rxn:2:81827:95521,CCC#CCC1CCCC1NCCN1CCC[C@@H](N(C)C)C1,ZMLYNXGHWYGODD-JLAWEPINSA-N
rxn:2:82188:128741,COCc1ccc(C2CC2CNC2CCC(CC3CCOC3)CC2)o1,SDWZQCOHQUOOHP-UHFFFAOYSA-N
rxn:2:84033:136580,COC1COc2c(C)cccc2C1NCCCN1CCC(N2CCSCC2)CC1,KLHZYSLMVLIEKI-UHFFFAOYSA-N
rxn:2:84473:101253,COc1cc(C2CC2CCNC2CCCCCC2N2CCN(C3CC3)CC2)cc2c1OCO2,SYNIFUVAXXSMCP-UHFFFAOYSA-N
rxn:2:84473:123900,COc1cc(C2CC2CCNC2CCCN(C3CC3)CC2)cc2c1OCO2,LYIWBRPDMNHJRV-UHFFFAOYSA-N
rxn:2:85879:100839,COc1cc(C2CC2CNC2COC3(CCOCC3)C2)cc2c1OCO2,UWQXZCIFRFURJW-UHFFFAOYSA-N
rxn:2:85923:68597,COC1CCC2(CC1)CC(NCC1CCC(Oc3ccc4c(c3)OCO4)CC1)CCO2,ULJSUCHPOAHCNQ-UHFFFAOYSA-N
rxn:2:85942:107009,COC1CC(NCC#Cc2csc(CN3CCOCC3)c2)C12CCC2,NFTYRQNVZRKADK-UHFFFAOYSA-N
rxn:2:86625:130614,COC(CCNC1CCC(CC2CCCCC2)CC1)c1ccc2c(c1)OCCCO2,CBNOEYAZINCGTI-UHFFFAOYSA-N
rxn:2:86746:126348,COc1ccc2c(c1)OC1(CCCC1)CC2NCC1CCC(COC2CCOCC2)O1,POTFHCFRHBFEIF-UHFFFAOYSA-N
rxn:2:86862:92796,COC1CC2(CC(NCC#Cc3ccc(CN4CCOCC4C)cc3)CCO2)C1,LDAHOJUBYWTMET-UHFFFAOYSA-N
rxn:2:87023:92796,COC1CC2(CC(NCCC#Cc3ccc4c(c3)OCCO4)CCO2)C1,BTDSWUSWRCNVJH-UHFFFAOYSA-N
rxn:2:87784:168980,COCOc1ccc(C)cc1-c1cccc2c1CCCC2NCC1CCC2(CCCCCC2)O1,WWMIISCAULPKNQ-UHFFFAOYSA-N
rxn:2:89347:102181,COc1cccc2c1CCC(CNC1CCC(C3(C4CCOCC4)COC3)CC1)O2,XHSWZTLXFBAWHO-UHFFFAOYSA-N
rxn:2:89497:102181,COc1ccc2c(c1)C(CNC1CCC(C3(C4CCOCC4)COC3)CC1)CCCO2,KXTYMNBGBFYXPB-UHFFFAOYSA-N
rxn:2:90065:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCC1CC1c1ccc2c(c1)OCCO2,KHFAGQLJTKCLMY-UHFFFAOYSA-N
rxn:2:91864:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NC1CCCCC1c1ccc2c(c1)OCCO2,QWQXAHNARDSGMI-UHFFFAOYSA-N
rxn:2:92039:92796,COC1CC2(CC(NCCC3CC3c3ccc4c(c3)OCCO4)CCO2)C1,FQZRZDORNTWLLK-UHFFFAOYSA-N
rxn:2:92796:100360,COC1CC2(CC(NCc3cccc(COC4CCOCC4)c3)CCO2)C1,HOEYMCIFASYEFK-UHFFFAOYSA-N
rxn:2:92796:100611,COC1CC2(CC(NCC#Cc3csc(CN4CCC4)c3)CCO2)C1,LCYPDKCWKAYIEM-UHFFFAOYSA-N
rxn:2:92796:107009,COC1CC2(CC(NCC#Cc3csc(CN4CCOCC4)c3)CCO2)C1,XBUGSKBCJCJDTG-UHFFFAOYSA-N
rxn:2:92796:108278,COC1CC2(CC(NCCc3ccc(CN4CCOCC4)o3)CCO2)C1,MRTAYWRQROXHSZ-UHFFFAOYSA-N
rxn:2:92796:139396,COC1CC2(CC(NCCC3CC3c3ccc4c(c3)CCO4)CCO2)C1,XNJBFXFPHPRNFS-UHFFFAOYSA-N
rxn:2:94193:100839,COc1cc(C2CC2CNCC2CCCN2CC2CC2)cc2c1OCO2,OCIXNDHOQPYZPG-UHFFFAOYSA-N
rxn:2:94627:100839,COc1cc(C2CC2CNCC2CCCN2C2CCCCC2)cc2c1OCO2,KAKJEEZYDOWSOU-UHFFFAOYSA-N
rxn:2:94913:68597,COC1CCC2(CC1)CC(NCc1cccc(C#CC3CC3)c1)CCO2,ARNRMYDLTOFAOH-UHFFFAOYSA-N
rxn:2:97324:107164,COc1ccc2c(c1)OC1(CCCCC1)CC2NC(CN1CCCCC1)c1ccc2c(c1)OCO2,JKWZPPKYMJYXPK-UHFFFAOYSA-N
rxn:2:98413:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCCC1CCC2(CC1)COC2,AIBUQVYIHUWWEU-UHFFFAOYSA-N
rxn:2:98413:145434,COc1cccc2c1OCCC(CN1CCCCC1)C2NCCC1CCC2(CC1)COC2,VMYZIBDBGGXKDW-UHFFFAOYSA-N
rxn:2:98413:154363,COc1ccsc1C(NCCC1CCC2(CC1)COC2)c1ccc2c(c1)CCCCO2,XJBMPFAXGBYWGK-UHFFFAOYSA-N
015E560DB19E3E01_9B0E541C3650D495_6038_UN,N(C1=CC2=C(C=C1)C(=CC=C2)[S](=O)(=O)N)C(C3=CC(=C(C=C3)F)COC)=O,IOPFZZOVIJCMHR-UHFFFAOYSA-N
0235EAE0055876D9_869452E43A712D33_6041_DP,C[N]1N=C(N=C1NC3=CC2=C(CCN2)C=C3)C4CCOCC4,MADNRYRMUYICRE-UHFFFAOYSA-N
03FC682C5AE1F1B9_9B64FBD8E98AE95A_6034_DP,CC1=C(C4=C([N]1C[C@@]23CCN(C)C[C@H]2CNC3)C=CC=C4)C5=CCNCC5,KJKOFODNRASSQE-XXBNENTESA-N
0926A421DCA90282_60F287CE18BFC08B_6029_UN,N(C1=CC(=C(C=C1)F)C2CC2)[S](C3=CC(=C(C=C3)C#C)OC)(=O)=O,BOQARUNYSAMQGH-UHFFFAOYSA-N
09F73A64709165B4_503D3683A77940FD_6038_UN,N(C1=CC2=C(C=C1)[NH]C3=C2CCCC3)C(=O)C4=C[NH]C5=C4C=C(C=C5)[N](=O)=O,BZSOQRWXIVKQMC-UHFFFAOYSA-N
0F324649CE678566_A6B228D4C0CB4BDE_6039_DP,CC1=C(C=CC=C1)C4(OCC3OCC2(CNC2)C3)CCCCC4,KHJTYMOUCLFSDC-UHFFFAOYSA-N
1191C24DC30C8631_5642702EB7A8A078_6041_UN,C1(=CC2=C(C=C1)OC=C2)NC4=C3CCN([S](C)(=O)=O)C3=CC=C4,GBOZXYTZRYEQEE-UHFFFAOYSA-N
1191C24DC30C8631_A2364C43A96F493A_6041_UN,C1(=CC2=C(C=C1)OC=C2)NC4=C3CCN([S](C)(=O)=O)C3=CC=C4,GBOZXYTZRYEQEE-UHFFFAOYSA-N
1247D5A965DA0C32_C15A6F30C9F10885_6038_UN,N(C1=CC2=C(C=C1)C=C(C=C2)[S](=O)(=O)N)C(=O)C3=CC=C(S3)C4=CC(=C(C=C4)Cl)Cl,LYHWRBCUEUBFED-UHFFFAOYSA-N
166A59990041344F_BFDB8D173E0C01DC_6031_DP,O(C(=O)C2=C1C=CC=CC1=CC=C2Br)CC4=CC3CCC(N3)C4,FWSPNHPKVXLXRP-UHFFFAOYSA-N
172BE7F959AB5279_4C82956E27A125BA_6041_UN,C1(=CC=C(C=C1)C2=CCCCC2)NC3=C(C=C(CN(C)C)C=C3)[N](=O)=O,SJRKCFRRKNGBSK-UHFFFAOYSA-N
188EA4D538D84472_71A4E17FB858AC86_6029_UN,COC1=CC3=C(C=C1)C=C(CN[S](C2=C(C=C(Cl)C=C2)C=C)(=O)=O)C=C3,PRRVWUGKEGWXHB-UHFFFAOYSA-N
1A603E9A48295EC3_9C57EC4416EE3A7A_6038_UN,N(C1=CC2=C(C=C1)CCOC2)C(=O)C4=CC3=C(C(=CC=C3)[N](=O)=O)[NH]4,VOXJKEIRJGMQEN-UHFFFAOYSA-N
1B427E03A0AB9F37_BF8FEAF5AC921D3C_6039_UN,O(CC2CCOC1(CCOCC1)C2)CCCCC3(C)OCCO3,QEGSMAHBXWEDBC-UHFFFAOYSA-N
1B67A5D88E41A611_5061A31A92C4AD09_7019_UN,C[Si](C)(C)C1=CC=C(C=C1)C=CC3=CC2=C(CCCC2)[NH]3,NXVPJTDPWGZREW-UHFFFAOYSA-N
1FBF9847C69C6F19_61D3AA4C62C5BBA1_6041_UN,C2(=C1C=C[NH]C1=CC(=C2)C#N)NC4=CC3=C(CCN3C(N)=O)C=C4,FEMJKFUCDQJXEP-UHFFFAOYSA-N
20057F26E743EF9C_10D9CB5557E5CBCD_6041_UN,C1(=CC2=C(C=C1)[NH]C3=C2CSCC3)NC4=C(N=CC=C4)[N](=O)=O,HNWUWMKSCOXGHW-UHFFFAOYSA-N
235903D2B8C77678_B472B2AC28E643CA_6029_UN,N(CC1=CC2=C(C=C1)COCC2)[S](C3=CC=CC4=C(N(C)C)N=CC=C34)(=O)=O,ZGDOTFBRWVITMV-UHFFFAOYSA-N
2832CE393E5C05CD_A094EFF1E10E8C50_6039_UN,O(CC2COC1(CCCCC1)O2)CC3=CC4=C(C=C3)OCCO4,XHKLRNGVBOYDLP-UHFFFAOYSA-N
2E930D55B5C00C10_B94AB4D12BED9AB2_6034_UN,C1CC(=CCN1)C2=CN(C3=C2C=CC=N3)CC4(CN)COC4,VKZBPSIMFJIDIS-UHFFFAOYSA-N
2EEC1BD76ED0D70C_85F95E2F479B819F_6039_UN,O(CC2CCOC1(CCCC1)C2)CC3=NC(C)(C)CO3,ZBIYLDXUTGBLAM-UHFFFAOYSA-N
315FF5DE787ED231_B28BD7ACDCBEC07C_6026_UN,[S](=O)(=O)(C1=CC=C(C=C1)OC2CC2)NC4=CC3=C(C=C(N(C)C)C=C3)C=C4,GKJQPDZFCHQQNT-UHFFFAOYSA-N
31AC9F217A9CE279_1D45A55102B75431_6041_UN,C[S](=O)(=O)OCC1=C(C=CC(=C1)F)NC3=CC=C(SC2=CC=C(OC)C=C2)C=C3,BYXSBGLVOFIEEH-UHFFFAOYSA-N
32E7FF05B201F41D_DF8AEAA22FE2B7A9_6026_UN,[S](=O)(=O)(C2=C1CCCC1=CC=C2)NC4=CC3=C(C=C(N(C)C)C=C3)C=C4,CBWJRKNRPPUCOV-UHFFFAOYSA-N
35669F0BE1BC8D66_6194F70855997B97_6039_DP,CC1=C(C=CC=C1)C4(OCC3OCC2(CNC2)C3)CCNCC4,PODAUTPGMRTKAB-UHFFFAOYSA-N
39B62589B421E1B4_B50EE4E7334ADA65_6041_UN,COC1(COC1)C2=CC=C(C=C2)NC3=C4C(=CC=C3)COCC4,ZXWIQXAHIPHABI-UHFFFAOYSA-N
39F223162A3388CF_6C6AAC86E6E916E3_6026_UN,ClC2=C1C(=CC=C(C1=CC=C2)[S](=O)(=O)NCC3=C(C=C(OC)C=C3)OC)Cl,AJFYOBYQKBLJTC-UHFFFAOYSA-N
3C75E1FADC111EDA_EFDCC04C23356FEF_6029_UN,N(CC1=CSC(=C1)C2=CC3=C(C=C2)CCCC3)[S](C4=C(C=CC(=C4)OC)F)(=O)=O,RDXGGAFSONMZIX-UHFFFAOYSA-N
3F23B3DCECC44AA0_CA9A71A8685CA01F_6026_UN,CN1C(=O)C3=C2C1=CC=C(C2=CC=C3)[S](=O)(=O)NCC4=CC(=C(C=C4)F)COC,HOMBOPXZRNBLSH-UHFFFAOYSA-N
4037C79CA30B101E_59B5A3A3A155008C_6038_UN,N(C1=CC2=C(C=C1)C3=C(O2)C=CC=C3)C(C4=C(N(C)CC=C)C=CC(=C4)[S](=O)(=O)N)=O,UHTSECMWDKDILY-UHFFFAOYSA-N
411099BC8FBB469E_B09356ECDD13A3D4_6041_UN,CN1CCN(CC1)C3=NC2=C(C=CC=C2)OC4=C3C=C(C=C4)NC6=CC5=C(OC(N5C)=O)C=C6,YEAALBCQZFDRLU-UHFFFAOYSA-N
4495F6A5D87A0252_EA4E99A0EAA4B8CE_6038_DP,N1C4CCC1C=C(COC(=O)C3=C2C=C[NH]C2=CC=C3)C4,XJAVPRJAXISGDU-UHFFFAOYSA-N
46198C4A31050721_466995ADE99E652D_6034_UN,CC1=C(N=C(N1CC23CCC(C)(CC2)OC3)C4CCCN4)C5=CC=CC=C5,WHWWCJDHXQNDIX-UHFFFAOYSA-N
4660AFB480D5C211_894CDF2299240504_6041_DP,COC1(COC1)C2=CC=C(C=C2)NC3=CC=CC4=C3CNC4,QCEXUTGWZPURDS-UHFFFAOYSA-N
48E44DEA2BBF1B6F_7095E485C970F47A_6041_UN,C1(=CC2=C(C=C1)[NH]C3=C2CSCC3)NC4=C(C=C(C=C4)C#N)[N](=O)=O,CORNHEKPEJQZNP-UHFFFAOYSA-N
4B4A595950B58A48_F97403EB35E36A91_6029_UN,N(CC1=CC2=C(C=C1)CCOC2)[S](C4=C3C=CC=CC3=CC(=C4)C#N)(=O)=O,LXKRJUVAXBQJRQ-UHFFFAOYSA-N
4CD99E4FFB1A8827_B48C5EA7C30524ED_6038_UN,N(C1=CC2=C(C=C1)C(=CC=C2)[S](=O)(=O)N)C(=O)C3=CC=C(S3)C4=CC(=C(C=C4)Cl)Cl,DDDFLKCBTBRNFO-UHFFFAOYSA-N
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E296C7F897091B1A_94DDB5AA9F5CE791_6038_DP,S(CC2=C1C=CC=CC1=CC=C2)C(C3=CC=CC4=C3OCCNC4)=O,ORGITOKROCGHDR-UHFFFAOYSA-N
E5B41629286BFC84_58FB3D41302C3DD6_6038_DP,NC(=O)C1=C[NH]C2=C1C=CC(=C2)NC(C3=CC=CC4=C3CNC4)=O,DBHKXVGZBAMWCC-UHFFFAOYSA-N
E5FFDEF1C4574273_D262BEB1F5E91B2C_7022_DP,C1(=CC(=C(C=C1)F)[N](=O)=O)NC3=C2CCNC2=CC=C3,LCUUXQNYNDXVEO-UHFFFAOYSA-N
E88E8D71DAA0B5EA_B3EC3CB2E15CD6E3_6029_UN,N(C1=C(C=C(C=C1)Cl)C3=C2C=CC=CC2=CC=C3)[S](C4=CC(=C(OC)C=C4)N(C)C)(=O)=O,RZHWQNMASFQPST-UHFFFAOYSA-N
EB269EE0F3FC1261_5A474F0048F79044_6041_UN,O=[N](=O)C2=C(N=C1CCCCC1=C2)NC4=CC3=C(N=C(N(C)C)C=C3)C=C4,WQXXAVRJYRIJLI-UHFFFAOYSA-N
EB42AAD3677901F4_3EE784559A97CBC2_6026_UN,[S](=O)(=O)(C1=CC=C(S1)C2=CC=C(Br)S2)NC4(C3=CC=CC(=C3)OC)CCC4,WPWNUPGVCKCNFV-UHFFFAOYSA-N
ECC420156E311CF9_1907E5F8D7A202D1_6041_DP,CN5CCC1=C(C2=C([NH]1)C=CC(=C2)NCC3=N[N](C)C4=C3CNCC4)C5,FZGSJQXYURILGS-UHFFFAOYSA-N
EE50CD3FDAA73AA3_BA3178A1A6C84FD9_6026_UN,CN(C)C2=C1C=CC=C(C1=CC=C2)[S](=O)(=O)NC3=CC4=C(C=C3)CCCC=C4,VSYRLWNKQHEUNF-UHFFFAOYSA-N
EEC3F8B7D3D974BE_161EE8003DFFDC86_6026_DP,[NH]1C(=CC2=C1C=CC=C2)[S](=O)(=O)NC4=C(C=C(C3=CC=CC(=C3)OCC)C=C4)F,YZRXZHLPUKIGGT-UHFFFAOYSA-N
EEE583E60F7AE6B2_732E8E5F9896DDFC_6038_UN,N(C1=CC(=C(C=C1)F)C2CC2)C(=O)C3=C[NH]C4=C3C(=CC=C4)[N](=O)=O,LQTAWHBTXVDTFH-UHFFFAOYSA-N
F2C29716A46DED52_1D79CE232008E63B_6029_UN,COC1=CC4=C(C=C1)C=C(CN[S](C3=C(OC2=CC=CC(=C2)F)C=CC(=C3)[S](=O)(=O)Cl)(=O)=O)C=C4,UAIMCQZPQPWMED-UHFFFAOYSA-N
F6D84A9171232157_989F23B1DC179610_6029_UN,N#CC1=CC=C(S1)C2=CC3=C(C=C2)OCCN3[S](C4=CC=CC5=C4C=C(C)O5)(=O)=O,OSEIPBHWCYXQET-UHFFFAOYSA-N
F8DE7D8E1328116B_A441B90840991078_6029_UN,N#CC1=CC=C(S1)C2=CC3=C(C=C2)OCCN3[S](C4=NC=CC5=CC=CC(=C45)OC)(=O)=O,DNXBDCGUNJXOCS-UHFFFAOYSA-N
FB2895234ECEBD3D_091803C7647DBAF1_6029_UN,N(C1=C2C(=CC=C1)COCC2)[S](C3=CC=CC4=C(N(C)C)N=CC=C34)(=O)=O,XPKZDGNNNXPDAI-UHFFFAOYSA-N
FF42C261EA4A809C_B5A2DDD896E5F801_7017_UN,N4([S](=O)(=O)C1=CC2=C(C=C1)NC(=O)N2)CC3=C(C=C(CN)C=C3)CC4,AFRPQKXAUCVIDE-UHFFFAOYSA-N
FFBC84653AC8F119_71E533C37E0F45F1_6026_UN,ClC1=C(C=CC(=C1)[S](=O)(=O)NC3=CC2=C(C=C(N(C)C)C=C2)C=C3)OC4CCCCC4,IUOXPWUOCNGERW-UHFFFAOYSA-N
FFC4117C831F63D0_FD4D9A92707F9F55_6026_UN,[S](=O)(=O)(C1=CC2=C(C=C1)C=C(Br)C=C2)N4CCCC3=C(C=C(N(C)C)C=C3)C4,WTQNDUPODPDJPW-UHFFFAOYSA-N
rxn:2:100737:123913,CC1C(NOCC2CCCO2)CCN(C(C)(C)C)C1C,JKRWIKSIMZKORY-UHFFFAOYSA-N
rxn:2:102597:110396,CCC1CCCN(CCCC(C)N[C@H]2CCCC[C@H]2N(C)C)C1,OELFKYPHVXZXNE-GHBBCFCZSA-N
rxn:2:104513:115778,CCC(NCC(c1ccc2c(c1)CCO2)N1CCOCC1)c1cc(OC)c2c(c1)OCO2,DGHSMMCZHPYMPB-UHFFFAOYSA-N
rxn:2:106079:78092,COc1ccc2c(c1)OCC(OC)C2NCC1(Cc2cc3c(cc2C)OCCO3)CCC1,QSNHOHKHQZCYHV-UHFFFAOYSA-N
rxn:2:106465:123346,CCCN(CC1CCCC1N[C@H]1CCC[C@@H]1N(C)C)C1CC1,PLHOCAVBYIGUTK-FYOYPEGLSA-N
rxn:2:106465:84246,CCCN(CC1CCCCCC1N[C@H]1CCC[C@@H]1N(C)C)C1CC1,KNUILCAPGBTJOF-BOWFFMLLSA-N
rxn:2:110072:127131,CCC1CCC(C)CC1NCCN1CCC[C@H](N(C)C)C1,SXMPOZPNOCUHMO-DFQJWARBSA-N
rxn:2:110296:80631,CC[C@H](NC1CCCC(c2cc3c(cc2C)OCCO3)C1)c1cc(OC)c2c(c1)OCO2,LNMOECGRTZISFP-XTXLOEGASA-N
rxn:2:110791:116637,C[C@@H]1CC(NCCN(C)CC2CCCCN2C)C[C@H](C)C1,RNNXDRODXAYVFC-OQSMONGASA-N
rxn:2:111107:65833,CC(CCCN1CCCC1C1CCCC1)NC[C@@H]1CCN1C,NKEVPUCWNJTTAR-AVAKVYKDSA-N
rxn:2:113447:142268,COc1ccc2c(c1)CC(CNC(C#CN1CCOCC1)c1ccc3c(c1)OCO3)CO2,PZIDJRXCLMPHLE-UHFFFAOYSA-N
rxn:2:114147:65833,CC(CCCN1CCCC1C1CCCC1)NC[C@H]1C[C@@H](N(C)C)C1,RQESQBMNYJZYCA-GTGLPIFHSA-N
rxn:2:114414:120670,CC1C(NOCC2CCN(CC3CCCO3)CC2)CCN(C)C1C,FYUZQBAXMIUJAP-UHFFFAOYSA-N
rxn:2:114556:137444,COc1cc2c(cc1OC)C(NC1(C3(c4ccc5c(c4)OCCO5)COC3)CC1)CCO2,UVVPNFOOVVUHML-UHFFFAOYSA-N
rxn:2:116760:171417,CO[C@H]1CC[Si](C)(C)CC[C@@H]1NC1CCCc2c(C)cc(-c3ccc4c(c3)OCO4)c(C)c21,WZJCQCNIRPEVLM-PFIFLBKHSA-N
rxn:2:118597:113490,CCC(COC1CCCC(C)C1)N[C@H]1CCC[C@H]1N(C)C,JOQWUYLZCXBSQX-VQRVHHIKSA-N
rxn:2:118597:140601,CCC(COC1CCCC(C)C1)N[C@H]1CC[C@@H](N(C)C)C1,APGHPOSHMOUTIR-HQLARUHQSA-N
rxn:2:119269:133440,COc1ccc2c(c1)C(NCC1(Cc3ccc4c(c3)OCCCO4)CCC1)C(OC)CO2,UBMMBPRUVXEJSR-UHFFFAOYSA-N
rxn:2:123182:86839,CC(CCN(C)C1CCN(C)CC1)N[C@H]1CC[C@H]2CCN(C)C[C@H]21,ZJCQDMFYWBBDLF-QKINMXFHSA-N
rxn:2:123346:135101,CCCN(CC1CCCC1N[C@H]1CCCC[C@@H]1N(C)C)C1CC1,QRRDLOKAMKWVBG-QUDVFMAMSA-N
rxn:2:123913:135845,CC1C(NOCC2(C)COC2)CCN(C(C)(C)C)C1C,GYWXHRVAKXLBGP-UHFFFAOYSA-N
rxn:2:127131:137311,CCC1CC(C)CCC1NCCN1CCC[C@H](N(C)C)C1,OGOFLILRHDSFAJ-DFQJWARBSA-N
rxn:2:129287:137269,Cc1cc(C)c(N(C)C)c(NC2CCCCCC2CN2CCN(C)CC2)c1,QFDYQAJIAXPXOA-UHFFFAOYSA-N
rxn:2:133359:136843,CCC1(C)CCC(NCCN(C)C2CCCCC2N(C)C)CC1,QYQKGOBAWAKNQN-UHFFFAOYSA-N
rxn:2:133440:119269,COc1ccc2c(c1)C(NCC1(Cc3ccc4c(c3)OCCCO4)CCC1)C(OC)CO2,UBMMBPRUVXEJSR-UHFFFAOYSA-N
rxn:2:135101:123346,CCCN(CC1CCCC1N[C@H]1CCCC[C@@H]1N(C)C)C1CC1,QRRDLOKAMKWVBG-QUDVFMAMSA-N
rxn:2:136843:133359,CCC1(C)CCC(NCCN(C)C2CCCCC2N(C)C)CC1,QYQKGOBAWAKNQN-UHFFFAOYSA-N
rxn:2:137761:172762,C[Si]1(C)CCC(CCNC2CCCc3c2[nH]c2ccc(C4CCCCC4)cc32)C1,FKXSVXKONNLRNP-UHFFFAOYSA-N
rxn:2:139729:141938,COCOc1cc2c(cc1OC)C(NCC1(Cc3cc4c(cc3C)OCCO4)CC1)CC2,CABZLSGFLRJNRF-UHFFFAOYSA-N
rxn:2:140601:118597,CCC(COC1CCCC(C)C1)N[C@H]1CC[C@@H](N(C)C)C1,APGHPOSHMOUTIR-HQLARUHQSA-N
rxn:2:140601:65833,CC(CCCN1CCCC1C1CCCC1)N[C@H]1CC[C@@H](N(C)C)C1,ZWOZPINOSRUKHB-PXMFUHLKSA-N
rxn:2:65833:111107,CC(CCCN1CCCC1C1CCCC1)NC[C@@H]1CCN1C,NKEVPUCWNJTTAR-AVAKVYKDSA-N
rxn:2:65833:114147,CC(CCCN1CCCC1C1CCCC1)NC[C@H]1C[C@@H](N(C)C)C1,RQESQBMNYJZYCA-GTGLPIFHSA-N
rxn:2:65833:140601,CC(CCCN1CCCC1C1CCCC1)N[C@H]1CC[C@@H](N(C)C)C1,ZWOZPINOSRUKHB-PXMFUHLKSA-N
rxn:2:65833:94145,CC(CCCN1CCCC1C1CCCC1)NC[C@@H]1CCCC[C@@H]1N(C)C,VCJGIJCKUDFQNE-CIFBLZBGSA-N
rxn:2:70216:116244,Cc1nc(NC2CC3CCCC2N3C)c(N(C)C2CCCCCC2)[nH]1,CNHHLOXUIYVHJT-UHFFFAOYSA-N
rxn:2:75001:91083,Cc1cc(N(C)C2CCCCCC2)nc(C)c1NC1CC2CC1N(C)C2,GEEQLYGRFVQDNW-UHFFFAOYSA-N
rxn:2:75692:87199,COc1cc2c(cc1OC)C(NCCC1(c3ccc4c(c3)OCCCO4)COC1)CC=N2,HCGAMFKRGIEBMG-UHFFFAOYSA-N
rxn:2:76539:94145,CC(CCCN(C)C1CCCC1)NC[C@@H]1CCCC[C@@H]1N(C)C,GRXFWPOLRPOVHP-WSTRIDTPSA-N
rxn:2:78092:106079,COc1ccc2c(c1)OCC(OC)C2NCC1(Cc2cc3c(cc2C)OCCO3)CCC1,QSNHOHKHQZCYHV-UHFFFAOYSA-N
rxn:2:78092:133440,COc1ccc2c(c1)OCC(OC)C2NCC1(Cc2ccc3c(c2)OCCCO3)CCC1,GVBACAQVHPNDTK-UHFFFAOYSA-N
rxn:2:78471:99530,COCOc1cc2c(cc1OC)CCC2NCC(c1ccc2c(c1)OCCCO2)C1COC1,CKECGKJYGAZNMQ-UHFFFAOYSA-N
rxn:2:79994:138382,CC1CN(C)CCC1NCCCN1CCOCC2CCCC21,NDUNZVOAHCHGDJ-UHFFFAOYSA-N
rxn:2:80263:115778,CCC(NC(c1ccc2c(c1)CCCO2)C1COCCO1)c1cc(OC)c2c(c1)OCO2,ZDFBPIHZMVRLGZ-UHFFFAOYSA-N
rxn:2:80631:110296,CC[C@H](NC1CCCC(c2cc3c(cc2C)OCCO3)C1)c1cc(OC)c2c(c1)OCO2,LNMOECGRTZISFP-XTXLOEGASA-N
rxn:2:81872:115778,CCC(NC1(c2ccc3c(c2)OCCCO3)CCOCC1)c1cc(OC)c2c(c1)OCO2,CNJHVMURDZYJGH-UHFFFAOYSA-N
rxn:2:82358:114414,CC1C(NOCC2CCCCN2C(C)(C)C)CCN(C)C1C,PCDWBDHVHBLLJK-UHFFFAOYSA-N
rxn:2:82358:141978,CC1CC(NOCC2CCCCN2C(C)(C)C)C(C)CO1,NXVKJLIJGVGABH-UHFFFAOYSA-N
rxn:2:83137:98744,CCCC1(CN(C)C)CCC(N[C@H]2CCN(C)C[C@@H]2C)CC1,ANDIMDGTHXLZQL-BMHOQUIDSA-N
rxn:2:83292:114384,COc1cc(C)cc(C)c1C(N[C@@H]1CCCC[C@@H]1N(C)C)C1CCCCC1,PUOCLSHWYNSXKS-JBAPTLGWSA-N
rxn:2:84246:106465,CCCN(CC1CCCCCC1N[C@H]1CCC[C@@H]1N(C)C)C1CC1,KNUILCAPGBTJOF-BOWFFMLLSA-N
rxn:2:84577:123346,CCCN(CC1CCCC1N[C@H]1CC[C@@H]1N(C)C)C1CC1,FLHSXYAKLJPMRF-KXIUCKCTSA-N
rxn:2:84577:84246,CCCN(CC1CCCCCC1N[C@H]1CC[C@@H]1N(C)C)C1CC1,OZHABHMEEWJZHS-QUDVFMAMSA-N
rxn:2:84577:90069,CCCN(CC1CCCCC1N[C@H]1CC[C@@H]1N(C)C)C1CC1,YUOJJQIUQHDJCM-FYOYPEGLSA-N
rxn:2:86768:125290,COc1cccc2c1OCC(OC)C2NCC1(Cc2cc3c(cc2C)OCCO3)COC1,YYCBWLFXILIXQP-UHFFFAOYSA-N
rxn:2:86839:123182,CC(CCN(C)C1CCN(C)CC1)N[C@H]1CC[C@H]2CCN(C)C[C@H]21,ZJCQDMFYWBBDLF-QKINMXFHSA-N
rxn:2:87199:141938,COCOc1cc2c(cc1OC)C(NCCC1(c3ccc4c(c3)OCCCO4)COC1)CC2,FOQREKYJDWGZGN-UHFFFAOYSA-N
rxn:2:87534:172800,CO[C@@H]1CC[Si](C)(C)CC[C@@H]1NC1CCCc2c(C)cc(-c3cccc4c3OCO4)c(C)c21,XAOQNZRMHOLVDH-QNRWSGHRSA-N
rxn:2:88937:130539,CCN(CC)CC1(NC2CCCC2N(C)C)CCCC1,DNALOOXASVNZEY-UHFFFAOYSA-N
rxn:2:89164:111867,CC1CCC(NCCN(C)C[C@@H]2CCCN2C)CC(C)C1,QSXOYWCUAUHVHZ-HLYMMOCJSA-N
rxn:2:90069:106465,CCCN(CC1CCCCC1N[C@H]1CCC[C@@H]1N(C)C)C1CC1,GDGMZXVTGRBTKN-QUDVFMAMSA-N
rxn:2:91083:75001,Cc1cc(N(C)C2CCCCCC2)nc(C)c1NC1CC2CC1N(C)C2,GEEQLYGRFVQDNW-UHFFFAOYSA-N
rxn:2:91323:162898,COc1cc2c(cc1-c1ccc3c(c1)CCO3)CCC2NCC1COCCOCCOCCOCCO1,FHHGBRCGCPPLQQ-UHFFFAOYSA-N
rxn:2:92456:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCC(OC)c1ccc2c(c1)OCO2,OVTYHLOYDTZZTJ-UHFFFAOYSA-N
rxn:2:98012:139821,CC1(CCNC2CCCCC2CN2CCOC3CCCC32)CCCC1,DECXKTYSMKHSBJ-UHFFFAOYSA-N
rxn:2:98012:94795,CC1(CCNC2CCCC2CN2CCOC3CCCCC32)CCCC1,ABNJJOPEYKAPIP-UHFFFAOYSA-N
rxn:2:98744:106465,CCCC1(CN(C)C)CCC(N[C@H]2CCC[C@@H]2N(C)C)CC1,GLPSKVUYECIJHM-YBXZHIRMSA-N
rxn:2:99261:131105,CC(C)c1c(CC2CC2)nn(C)c1NC1CCN(C)C2CCCCC12,NTYYUTURWLKTLY-UHFFFAOYSA-N
rxn:2:99530:155472,COc1ccc(-c2ccc3c(c2)CCC(NCC(c2ccc4c(c2)OCCCO4)C2COC2)C3)c(OC)c1,HQCSFDIZXMWPOC-UHFFFAOYSA-N
004EAA5768FC2F63_08F91A7F4AB0B8C6_6041_UN,FC1=C(C2=C(C=C1)CCC2)NC3=CC(=CC=C3)[N](=O)=O,UJPKOFALHFQOHS-UHFFFAOYSA-N
019A016C2F11D243_E360F3984497E832_7022_UN,COC1=CC2=C(C=C1)C=C(C=C2)OCC3=CC(=C(N(C)C)C=C3)[N](=O)=O,IDKWEDHMBIILQV-UHFFFAOYSA-N
01DAB901506D476C_6F9332F0967D2111_6041_UN,FC4=CCCC1=C(C=C(C=C1)NC3=C(C=C2OCCCOC2=C3)[N](=O)=O)C4=O,UTDDLJCTROLWHR-UHFFFAOYSA-N
03A8B42E0E5A328F_AE98BA821F2B758A_6029_UN,N(C1=CC2=C(C=C1)OCCC2=O)[S](C3=C[NH]C4=C3C=CN=C4)(=O)=O,XBEXQIUXLSPFDO-UHFFFAOYSA-N
0625B369B519DE00_0DD6BD46BDB2146B_7019_DP,C(C2CCC1=C(C=CC=C1)CC2)=CC3=C(N)N=CC=C3F,YADWBLPQXCVFIH-UHFFFAOYSA-N
0625B369B519DE00_22ABA651EEF0F34B_7019_UN,C(C2CCC1=C(C=CC=C1)CC2)=CC3=C(N)N=CC=C3F,YADWBLPQXCVFIH-UHFFFAOYSA-N
06BE8281CBB54DF3_731F714C3687CFFA_6035_DP,N1CCC4(CC1)OC5(COC3=C2C=COC2=C(C=C3)Br)CC4(N)C5,DHTRBTCDQYVYMD-UHFFFAOYSA-N
06E2E2EC8B9A9FC2_39875BD8E8F53E6F_6035_UN,O(C1(CCNCC1)C2=CC=CC=C2)C3=C(C=CC(=C3)CN)Br,HYPDYHFAOJYSQR-UHFFFAOYSA-N
07BABE6B5F427BD4_1B6E17A475271B1E_6039_UN,O(C1(CCC2(CC1)OCCO2)C3=CC=C(C=C3)F)CCC(OC)(C)C,FPVNJIFHLMRZRL-UHFFFAOYSA-N
0859B2001F0B5F3B_F62D09B52E72FCB8_6039_UN,CN(C)[C@@H]1COC[C@H]1OCC2=C(F)C=CC3=C2N=CC=C3,ZQELVWUMMJMOHM-HUUCEWRRSA-N
0B4CD55B379944F8_DA77F1A4E15BCB16_6039_UN,COCCC4(COCC2COC1(CCOCC1)O2)CC3OC3C4,JEBSIRUWVIQACQ-UHFFFAOYSA-N
0EB8E58A0851862E_CD31DD404C6ACBCB_7022_UN,C2(=C1OC(OC1=CC=C2)(F)F)N(OC)C3CCCOC4=C3C=CC(=C4)C,CDJARZSAZRQWFS-UHFFFAOYSA-N
0F0BEBDE92C249E6_07AE38DE050CF6A5_6038_UN,N(CC1=CN=C(C=C1)[S](=O)(=O)N)C(C2=C(C=CC(=C2)OC)OC)=O,HPCZRKJMWPXIKB-UHFFFAOYSA-N
0F3178C0098E5637_291AAE813ED71BF2_6041_UN,FC2=C1C=CC=CC1=C(C=C2)N[CH]4C[C]3(C[CH](N(C)C)C3)C4,RNZRITUFRGQERY-UHFFFAOYSA-N
0FC749A91E7C64A8_4052137A6C457218_6005_UN,CC1=C(C=CC(=C1)C2=CC3=C(C=C2)OCCC3)[N](=O)=O,JCJNLMBWUHNCRC-UHFFFAOYSA-N
12C747354F10EE57_28C513A753691B3B_6026_UN,ClC1=C(C=C(C=C1)[S](=O)(=O)NC2=CC(=C(OC)C=C2)CC3=CC=CC=C3)Br,PCODDWAZGLCJJL-UHFFFAOYSA-N
1451AAD7FA889BC5_90B93D86CD14389C_6026_UN,FC1=C(C=C(C=C1)[S](=O)(=O)N2CCCC2C3=C(C=CC(=C3)OC)C)F,AVZJWIXBTQOIQL-UHFFFAOYSA-N
149ECD9E0DF7BB9D_BD488FEC0E2F602A_6026_UN,FC1=C(C=C(C=C1)[S](=O)(=O)NC2=CC(=C(OC)C=C2)CC3=CC=CC=C3)Br,OBHGKDFLWNIZFC-UHFFFAOYSA-N
14BDD2ADBF7D8C87_99AFEF2DC149517B_7019_UN,ClC1=C(C=CC=C1Br)C=CC3=CC(=C2OCOC2=C3)C4CC4,PDGSHDOSMBRNJU-UHFFFAOYSA-N
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rxn:2:138956:79590,CN1CCC(CN(C)Cc2cc(NC3CCCCCN4CCCCC34)n[nH]2)C1,CNHABABIOFDWBI-UHFFFAOYSA-N
rxn:2:140330:104190,CN1CC[C@H](N(C)CCNC2CC3(CCSCC3)C2)C1,FHACCKRFQKLNTG-HNNXBMFYSA-N
rxn:2:140330:88126,CN1CC[C@H](N(C)CCNC2CCC3(CCS3)CC2)C1,FHGQHRUTSBLXRW-PCKAHOCUSA-N
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rxn:2:70827:82872,CN(Cc1ccco1)C1(CNC2CCC(OCC3CC3)CC2)CCCC1,WRRIAWZZMZHECL-UHFFFAOYSA-N
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rxn:2:73364:121502,CN(C)CCN1CCC[C@H](NC2CCN3CCCC23)C1,ICMZIDUFQSADSY-FHERZECASA-N
rxn:2:75326:104190,CN1CCC[C@H](N(C)CCNC2CC3(CCSCC3)C2)C1,YUYXHLUNRCBGBE-INIZCTEOSA-N
rxn:2:75326:120484,CN1CCC[C@H](N(C)CCNC2CCSC3(CC3)C2)C1,RASHKCLCNXVONT-LOACHALJSA-N
rxn:2:75326:88126,CN1CCC[C@H](N(C)CCNC2CCC3(CCS3)CC2)C1,QLXFMJZBFCNTRA-CGZBRXJRSA-N
rxn:2:75326:95192,CN1CCC[C@H](N(C)CCNC2CCC3(CSC3)C2)C1,WYUKWRNZSIKAID-LOACHALJSA-N
rxn:2:78620:121648,COC1(CNC(COCC2CCOCC2)c2ccccc2C)COCCOC1,VXWHLDXCVPJFKC-UHFFFAOYSA-N
rxn:2:78620:88857,COC1(CNC(c2cccc(CN3CCOCC3)c2)C2CC2)COCCOC1,ZBVXVBAHCIETEY-UHFFFAOYSA-N
rxn:2:79318:121502,CN(C)CCN1CCC(CNC2CCN3CCCC23)C1,GTHKPYMTGGYFDG-UHFFFAOYSA-N
rxn:2:79590:138956,CN1CCC(CN(C)Cc2cc(NC3CCCCCN4CCCCC34)n[nH]2)C1,CNHABABIOFDWBI-UHFFFAOYSA-N
rxn:2:80589:99383,COc1cc/c(=N/NC2CCCCC2CN(C)C2CCN(C)CC2)[nH]n1,RKXPBDZSHTWERM-UHFFFAOYSA-N
rxn:2:80951:95027,CN(Cc1cc(CNC2CCCC(OC3CC3)C2)co1)C1CCCC1,HNCJTYIBOHHPGB-UHFFFAOYSA-N
rxn:2:82810:80951,CN(Cc1ccc(CNC2CCCC(OC3CC3)C2)o1)C1CCCCC1,SHWVQAWJIDTZMO-UHFFFAOYSA-N
rxn:2:84141:105810,CN1CC2CCC(N[C@@]34C[C@@H]5C[C@@H](C[C@@H](C5)O3)C4)C2C1,CFGAUAPTULSMLR-VQILSWNKSA-N
rxn:2:84141:98130,CN1C[C@@H]2CCC(N[C@@]34C[C@@H]5C[C@@H](C[C@@H](C5)O3)C4)[C@@H]2C1,CFGAUAPTULSMLR-BDCXVQDTSA-N
rxn:2:85254:138956,CN1CCC(CN(C)Cc2cc(NC3CCCN4CCCCC34)n[nH]2)C1,YFCHLEMWJYWFDS-UHFFFAOYSA-N
rxn:2:85254:96893,CN(C)CCN1CCOCC1CNC1CCCN2CCCCC12,POIXMRPZAGQYCZ-UHFFFAOYSA-N
rxn:2:88126:140330,CN1CC[C@H](N(C)CCNC2CCC3(CCS3)CC2)C1,FHGQHRUTSBLXRW-PCKAHOCUSA-N
rxn:2:89164:129712,COCC1CCC(NCCN(C)C[C@@H]2CCCN2C)CO1,HBVQUEHLCDNSKU-PCKAHOCUSA-N
rxn:2:91227:93993,CN(c1ccnc(NC2CCCC([Si](C)(C)C)C2)n1)[C@@H]1CCCC[C@H]1F,UTIYOATVZIBEKN-OPQOLIRYSA-N
rxn:2:93175:115572,CN(C)CC1CCCCN1CCNC1CCN(C2CC2)CC1F,RERDJYRUORQXFA-UHFFFAOYSA-N
rxn:2:93973:109704,CN(C)C1CCCN(CCNC2CCC3CN(Cc4ccccc4)CCN3C2)C1,GQGOVICMNJWPEV-UHFFFAOYSA-N
rxn:2:93993:91227,CN(c1ccnc(NC2CCCC([Si](C)(C)C)C2)n1)[C@@H]1CCCC[C@H]1F,UTIYOATVZIBEKN-OPQOLIRYSA-N
rxn:2:96893:106766,CN(C)CCN1CCOCC1CNC1CCC2CCCN2C1,BURUYXLHRQGXTN-UHFFFAOYSA-N
rxn:2:96893:85254,CN(C)CCN1CCOCC1CNC1CCCN2CCCCC12,POIXMRPZAGQYCZ-UHFFFAOYSA-N
rxn:2:99006:141281,CN(C)CC1CCCN1CCNC1CCCN2CCCC12,NGPVUYYYSSOFII-UHFFFAOYSA-N
rxn:2:99383:99839,COc1cc/c(=N/NC2CCCCC2CN2CCC(N(C)C)CC2)[nH]n1,ZDVRIXAWVYEMBN-UHFFFAOYSA-N
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rxn:1:271:61916,C[C@@]12C=CCC1C1CC[C@H]3C[C@@H](n4cc(Cc5ccccc5F)nn4)CC[C@]3(C)C1CC2,WETXICZXQUMWJK-POUTVTQRSA-N
rxn:2:102533:138057,Cc1cccc(CN2CCC(NCCC34CCCCC3C4(F)F)C2(C)C)c1,VHSRDALFDLHGHU-UHFFFAOYSA-N
rxn:2:103581:119746,CC1CC(NCCCN2CCOCC3CCCCC32)CCN1C,NKBAYEADKPRPGZ-UHFFFAOYSA-N
rxn:2:103581:126999,CC1C(NCCCN2CCOCC3CCCCC32)CCN1C,XGMBYFGVMVDLJS-UHFFFAOYSA-N
rxn:2:103581:141471,CC1CCCC(CNCCCN2CCOCC3CCCCC32)N1C,HOYKYWRQJWOTCM-UHFFFAOYSA-N
rxn:2:103581:96294,C[C@H]1CCC(NCCCN2CCOCC3CCCCC32)CN1C,KTYTWMNCDUIFRH-ZBZISHEGSA-N
rxn:2:104771:135457,Cc1cc(C)c(C2CC(CCNC3CC4CCCN4C(C)(C)C3)C2)c(C)c1,RIYKRTDXFXLOQD-UHFFFAOYSA-N
rxn:2:105048:111134,Cc1cc(C)c(CN2CC[C@H](NC3C(F)(F)CCCCC34CCC4)C2)cc1C,ZBFCYPUDTINYOS-HMTLIYDFSA-N
rxn:2:105481:111258,CC1CC(CN(C)CCNC2CCN3CCC[C@H]3C2)C1,VAQHITKVDPQNLL-GZUIOVLMSA-N
rxn:2:111134:140162,CCCCC(C)(NC1C(F)(F)CCCCC12CCC2)c1ccccc1C,VEBKDEWXMNKPTN-UHFFFAOYSA-N
rxn:2:111656:91311,CCN1CCO[C@@H](CNC2CCC3C(F)(F)C3(C)C2)[C@@H]1c1ccccc1,IEKZSMCQYDAMHH-LUKPSDTLSA-N
rxn:2:121656:80849,CC1CC(NCC[C@@H]2C[C@H]2C2CC2)CCN1CC1CCCCN1C,ZWUKATOVNNYQBO-VQNAFUHISA-N
rxn:2:123131:136741,CN(C)C1(C)CCC(NC[C@H]2[C@@H]3CCC(F)(F)[C@@H]32)CC1,AIZNWGWVJHZKIY-CQKDUHAVSA-N
rxn:2:126415:128461,CCCc1ccc(C2(C)CC(NC34CCCCC3C4(F)F)CCN2CC)cc1,JLWUEBVIGKLQHN-UHFFFAOYSA-N
rxn:2:128461:126415,CCCc1ccc(C2(C)CC(NC34CCCCC3C4(F)F)CCN2CC)cc1,JLWUEBVIGKLQHN-UHFFFAOYSA-N
rxn:2:133736:140824,COc1ccc(C)c2c1CCOCC2NCC1CCC(CN2CCOCC2C)O1,ZNHPPVLXXXGXJY-UHFFFAOYSA-N
rxn:2:135081:76670,Cc1ccc(C)c(C(CSC2CCCCC2)NCCN2CC[C@H](F)C2)c1,ARGBRLDPIVVORB-YDNXMHBPSA-N
rxn:2:135457:104771,Cc1cc(C)c(C2CC(CCNC3CC4CCCN4C(C)(C)C3)C2)c(C)c1,RIYKRTDXFXLOQD-UHFFFAOYSA-N
rxn:2:140162:111134,CCCCC(C)(NC1C(F)(F)CCCCC12CCC2)c1ccccc1C,VEBKDEWXMNKPTN-UHFFFAOYSA-N
rxn:2:65833:99912,CC(CCCN1CCCC1C1CCCC1)NC[C@H]1CCN1C,NKEVPUCWNJTTAR-CUYAVPTFSA-N
rxn:2:66191:91227,C[Si](C)(C)C1CCCC(NCCC#Cc2ccc3c(c2)OCCCO3)C1,VOPCJFKTFRDSLB-UHFFFAOYSA-N
rxn:2:68597:79661,COC1CCC2(CC1)CC(NCCC#Cc1ccc(C)cc1C)CCO2,UTWVCRKMPXGJQK-UHFFFAOYSA-N
rxn:2:68597:87031,COC1CCC2(CC1)CC(NCCCN1CCCC1c1cccc(C)c1)CCO2,SHMLSZQDRXGGEG-UHFFFAOYSA-N
rxn:2:68597:94046,COC1CCC2(CC1)CC(NCCC1CC1c1ccc(C)s1)CCO2,OFYAFMLZCYNLEO-UHFFFAOYSA-N
rxn:2:71548:126348,COc1ccc2c(c1)OC1(CCCC1)CC2NCCN1CCC1c1ccc2c(c1)OCCCO2,KLRWXQDOWNYRLH-UHFFFAOYSA-N
rxn:2:72101:131521,CC1CN(CCNC2CCC(OC3CC3)CC2)CC(C)N1C,ZCEVAGWYHMVKDT-UHFFFAOYSA-N
rxn:2:76670:135081,Cc1ccc(C)c(C(CSC2CCCCC2)NCCN2CC[C@H](F)C2)c1,ARGBRLDPIVVORB-YDNXMHBPSA-N
rxn:2:76670:82916,Cc1ccc(C)c(C(CSC2CCCCC2)NCCN2CC[C@@H](F)C2)c1,ARGBRLDPIVVORB-LCQOSCCDSA-N
rxn:2:78456:135341,CC1=NOC2CC(NCCN3C4CCC3CN(C)C4)CC12,CQLFSPBASGAHCM-UHFFFAOYSA-N
rxn:2:80849:121656,CC1CC(NCC[C@@H]2C[C@H]2C2CC2)CCN1CC1CCCCN1C,ZWUKATOVNNYQBO-VQNAFUHISA-N
rxn:2:84033:140824,COC1COc2c(C)cccc2C1NCC1CCC(CN2CCOCC2C)O1,WGHSXESWXRKPBP-UHFFFAOYSA-N
rxn:2:84081:103581,CC1CC(NCCCN2CCOCC3CCCCC32)CN1C,IIDOKQYVBZOLDM-UHFFFAOYSA-N
rxn:2:84339:107592,CN1CCC2CC(NCCC3CCc4cccc(OC5COC5)c43)CCC2C1,COHOUAVCGDFSGX-UHFFFAOYSA-N
rxn:2:85898:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCC1CCC2(CCOC2)O1,YXQFLOROZMZKCZ-UHFFFAOYSA-N
rxn:2:86746:156477,COc1cc(C)c2[nH]c3c(c2c1)CCC3NCC1CCC(COC2CCOCC2)O1,YYBCYGQFCKCHLN-UHFFFAOYSA-N
rxn:2:86911:95309,CC(C1CC1)N1CCCC1CNCC[C@@H]1CCCN1C,RYDFMCKOTTZNPS-WIHSUSGWSA-N
rxn:2:89946:105127,CC1CN(CC2CCOCC2)CCC1NCCCC1CCCN1C,KLCYTZJCQCRLFS-UHFFFAOYSA-N
rxn:2:90263:109976,CCCCC(C)(NC1CCC2(CCC[C@H](F)C2)C1)c1cc(C)ccc1C,VRJUWQRNLALTLE-VESGPNIDSA-N
rxn:2:91311:111656,CCN1CCO[C@@H](CNC2CCC3C(F)(F)C3(C)C2)[C@@H]1c1ccccc1,IEKZSMCQYDAMHH-LUKPSDTLSA-N
rxn:2:94046:68597,COC1CCC2(CC1)CC(NCCC1CC1c1ccc(C)s1)CCO2,OFYAFMLZCYNLEO-UHFFFAOYSA-N
rxn:2:96294:103581,C[C@H]1CCC(NCCCN2CCOCC3CCCCC32)CN1C,KTYTWMNCDUIFRH-ZBZISHEGSA-N
rxn:2:97097:102533,Cc1cccc(CN2CCCC(NCCC34CCCCC3C4(F)F)C2(C)C)c1,IBBRZQIDGKCDDK-UHFFFAOYSA-N
rxn:2:97368:133509,COc1ccc2c(c1)CCC(C)(C)C2NCC1CN(CCC2CSC2)CCO1,QLSYDMXZQBSDNZ-UHFFFAOYSA-N
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rxn:2:122103:135617,COC1(CCNC(c2ccc(CN3CCOCC3)cc2)C2CC2)COC1,RKWNYDCBGLUGNT-UHFFFAOYSA-N
rxn:2:122103:70880,COC1(CCNC(c2ccc(CN3CCOCC3)cc2)C2CCC2)COC1,PZBOQYIMBXFEMH-UHFFFAOYSA-N
rxn:2:122103:80631,COC1(CCNC2CCCC(c3cc4c(cc3C)OCCO4)C2)COC1,MLJZCDNKXAUODI-UHFFFAOYSA-N
rxn:2:129754:81729,COC1(CNC2CC(Cc3ccc4c(c3)OCO4)C2)CC(C)CC(C)C1,NAVUCXKWAAGNDG-UHFFFAOYSA-N
rxn:2:137422:84306,COc1cc(OC)c2c(c1)C(NCCC(c1ccc3c(c1)OCO3)C1CCCC1)CCO2,KRHDLDOPFYNGGV-UHFFFAOYSA-N
rxn:2:67983:108415,COC1CCCN(CCCNC(c2ccc3c(c2)OCCO3)C2CCCOC2)C1,DTPBLTZIBWXZOK-UHFFFAOYSA-N
rxn:2:69585:81504,COC1(CNC2CCCC2CCc2ccc3c(c2)OCO3)CCC(C)CC1,BVFDGCRWKOEVIC-UHFFFAOYSA-N
rxn:2:69833:129754,COC1(CNC2CCOC(c3ccc4c(c3)OCO4)C2)CC(C)CC(C)C1,WDFHEVOJWRAACK-UHFFFAOYSA-N
rxn:2:70880:122103,COC1(CCNC(c2ccc(CN3CCOCC3)cc2)C2CCC2)COC1,PZBOQYIMBXFEMH-UHFFFAOYSA-N
rxn:2:72060:86244,COc1cc2c(cc1OC)C(CNC1CCCCC1c1ccc3c(c1)OCCO3)CCO2,NXXKTYINEIINRI-UHFFFAOYSA-N
rxn:2:78092:85923,COc1ccc2c(c1)OCC(OC)C2NCC1CCC(Oc2ccc3c(c2)OCO3)CC1,LFANUIQGVAJQIP-UHFFFAOYSA-N
rxn:2:78312:80088,COc1cc2c(cc1OC)CN(CCNC(CC1=NCCO1)c1ccc3c(c1)OCO3)CC2,CYXAIMDVXITSIL-UHFFFAOYSA-N
rxn:2:78620:143526,COC1(CNC2CCCCC2Cc2cn(C)c3cc(C)ccc23)COCCOC1,VLCOIDYAZFZDLZ-UHFFFAOYSA-N
rxn:2:80631:122103,COC1(CCNC2CCCC(c3cc4c(cc3C)OCCO4)C2)COC1,MLJZCDNKXAUODI-UHFFFAOYSA-N
rxn:2:81729:129754,COC1(CNC2CC(Cc3ccc4c(c3)OCO4)C2)CC(C)CC(C)C1,NAVUCXKWAAGNDG-UHFFFAOYSA-N
rxn:2:84306:137422,COc1cc(OC)c2c(c1)C(NCCC(c1ccc3c(c1)OCO3)C1CCCC1)CCO2,KRHDLDOPFYNGGV-UHFFFAOYSA-N
rxn:2:86244:72060,COc1cc2c(cc1OC)C(CNC1CCCCC1c1ccc3c(c1)OCCO3)CCO2,NXXKTYINEIINRI-UHFFFAOYSA-N
rxn:2:88857:122103,COC1(CCNC(c2cccc(CN3CCOCC3)c2)C2CC2)COC1,PRPDMQSHKCZFAB-UHFFFAOYSA-N
rxn:2:95388:97918,COC1CC2CC(NCCC3(c4cc5c(cc4C)OCO5)COC3)C2C1,IDYQMYFSACZDTJ-UHFFFAOYSA-N
rxn:2:99530:137444,COc1cc2c(cc1OC)C(NCC(c1ccc3c(c1)OCCCO3)C1COC1)CCO2,MHFPAPINZGIVNP-UHFFFAOYSA-N
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rxn:2:101385:128918,CCOCC(NC(c1ccc2c(c1)CCCO2)C1COCCO1)c1ccc2c(c1)OCCCO2,CDSQUJKYRXFKNQ-UHFFFAOYSA-N
rxn:2:101828:115670,CCOCC(NC1(CC2CCOCC2)CCCCCC1)c1cc2ccccc2o1,OCPHRSVDHJQOPI-UHFFFAOYSA-N
rxn:2:104771:122983,CC(CCN(C)C1CCC1)NC1CC2CCCN2C(C)(C)C1,RAQZWQFDKGUJBG-UHFFFAOYSA-N
rxn:2:112593:128918,CCOCC(NC(c1ccc2c(c1)CCCO2)C1COCCO1)c1ccc2c(c1)OCCO2,TWSCMJHTMTYYOG-UHFFFAOYSA-N
rxn:2:114556:78092,COc1ccc2c(c1)OCC(OC)C2NC1(C2(c3ccc4c(c3)OCCO4)COC2)CC1,MWWZCAVBXKRPPE-UHFFFAOYSA-N
rxn:2:122983:104771,CC(CCN(C)C1CCC1)NC1CC2CCCN2C(C)(C)C1,RAQZWQFDKGUJBG-UHFFFAOYSA-N
rxn:2:136093:148300,CCOC1CCCCCC1NC(c1ccc2c(c1)COCO2)c1ccc2c(c1)COCO2,PALAGCSVXOSIAS-UHFFFAOYSA-N
rxn:2:136093:172800,CCOC1CCCCCC1NC1CCCc2c(C)cc(-c3cccc4c3OCO4)c(C)c21,RMEJYMHECRSOEA-UHFFFAOYSA-N
rxn:2:71624:113962,C[Si](C)(C)C#Cc1ccc(NC2CCCCCC2N2CCCCCC2)nc1,HKYJJERZPBSLMK-UHFFFAOYSA-N
rxn:2:78092:114556,COc1ccc2c(c1)OCC(OC)C2NC1(C2(c3ccc4c(c3)OCCO4)COC2)CC1,MWWZCAVBXKRPPE-UHFFFAOYSA-N
rxn:2:78092:127087,COc1ccc2c(c1)OCC(OC)C2Nc1c2c(nn1C(C)C1CCOCC1)CC1CC21,BQSUVKRKNSOYDI-UHFFFAOYSA-N
rxn:2:80151:133736,COc1ccc(C)c2c1CCOCC2NCC1CCCCN1CCC1CCCCN1C,IKQHRCXYZNBBQV-UHFFFAOYSA-N
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rxn:2:131509:131521,CSC1CCC(NCCN2CC(C)N(C)C(C)C2)CC1,OWCHDVMLVBAZDY-UHFFFAOYSA-N
rxn:2:131521:131509,CSC1CCC(NCCN2CC(C)N(C)C(C)C2)CC1,OWCHDVMLVBAZDY-UHFFFAOYSA-N
rxn:2:131521:140289,CC1CC2(CCC2NCCN2CC(C)N(C)C(C)C2)C1,PKITUTCNPHQMBR-UHFFFAOYSA-N
rxn:2:136189:136895,CC(C)OCCN1CCC(N[C@@H]2CC[C@H](N(C)C)C2)CC1,ALMYJXAYKINETA-SJORKVTESA-N
rxn:2:136895:136189,CC(C)OCCN1CCC(N[C@@H]2CC[C@H](N(C)C)C2)CC1,ALMYJXAYKINETA-SJORKVTESA-N
rxn:2:138382:124390,CC(CC1CCCCN1C)NCCCN1CCOCC2CCCC21,IBJKSECVVVGWPA-UHFFFAOYSA-N
rxn:2:68321:131199,CC1CC(C)CN(CCCC(C)NC2CCN(C)C2)C1,NHPSOGMORBDSMS-UHFFFAOYSA-N
rxn:2:71865:127198,CCCC1(C)CCC(N[C@@H]2CC[C@@H](N(C)C)[C@@H](C)C2)CC1,QICYQOIBCBATSV-XCPPUQJOSA-N
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rxn:2:75531:106568,CC1CCCCC(NC2(CCN(C)C(C)C)CCC2)C1,QCFPUUBYMWUPIL-UHFFFAOYSA-N
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rxn:2:96097:114414,CC1C(NCCN2CCC3(CC3)C(C)C2)CCN(C)C1C,KDGSSAZQQRFXEF-UHFFFAOYSA-N
rxn:2:96294:132091,CC1CC(C)CN(CCCNC2CC[C@H](C)N(C)C2)C1,FASLPQWDZORZTI-PYCMUAIMSA-N
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rxn:2:101496:130601,Cc1nn(C(C)(C)C)c2c1C(NOCC1CCCN1c1ccc3c(c1)OCO3)CCCO2,WGRBIIJYLOIAHZ-UHFFFAOYSA-N
rxn:2:105812:137269,Cc1nc(N(C)C)ccc1CNC1CCCCCC1CN1CCN(C)CC1,BFFYTXALOFCUQK-UHFFFAOYSA-N
rxn:2:108590:127118,Cc1nc(CC2CCCC2NCCC2CN(C)CC(C)CN2C)co1,CZJRDFCYFNWIRK-UHFFFAOYSA-N
rxn:2:108619:105408,CC(CCCN1CCCCCC1)N[C@H]1CC[C@H](N(C)C)C1,JNIZMRWVDKIBKJ-FQECFTEESA-N
rxn:2:108619:116028,CN(CC1CC1)CC1CCCCCC1N[C@H]1CC[C@H](N(C)C)C1,BUMIKERGAGSIBV-NUVZVAJJSA-N
rxn:2:108619:133032,CN1CCC(CN(C)CC2CCC(N[C@H]3CC[C@H](N(C)C)C3)CC2)CC1,LHCQFMRCXSFGGC-QJWFJBDNSA-N
rxn:2:108619:89565,CN(CCC1CCCC1)CC1CCC(N[C@H]2CC[C@H](N(C)C)C2)CC1,CQKBCHDDTDESJQ-UJKMTWAASA-N
rxn:2:108619:94584,CN(CC1CC1)CC1CCCCC1N[C@H]1CC[C@H](N(C)C)C1,AKOXJEDCLDFFTH-YBXZHIRMSA-N
rxn:2:118933:141384,Cc1oc(CN2CCCC(C)C2)cc1CNC1CCCC(N(C)C)C1,UDHMXTRZVFRZKC-UHFFFAOYSA-N
rxn:2:119690:116365,Cc1nc(NC2CCCCCCCCCCCCC(C)C2)c(Sc2cnn(C)c2)[nH]1,DLGQVYMZUJMCLD-UHFFFAOYSA-N
rxn:2:125133:139327,CN(Cc1ccco1)C1CCC(ONC2CCCC3(COC3)C2)CC1,YGWIIRWLXYEJEL-UHFFFAOYSA-N
rxn:2:126485:82080,CN1CCC(ONC2CCN(CC3CCOCC3)CC2)C2CCC21,QXYQOQDAOAUAFQ-UHFFFAOYSA-N
rxn:2:138382:164217,COCc1ccc(-c2cc3c(cc2OC)C(NCCCN2CCOCC4CCCC42)CC3)cc1,MNXIVSFMUQMLKY-UHFFFAOYSA-N
rxn:2:140749:115332,Cc1nn(C)c(OCC2CC2)c1C(C)NCCC1CCCN(C)C2CCCCC12,CYAPZWJVDRNGFO-UHFFFAOYSA-N
rxn:2:69117:71752,CN1CCCC(OCCNC2COCCc3cc4c(cc32)OCCCO4)C1,FIWSZZNCPIJIRE-UHFFFAOYSA-N
rxn:2:70629:88937,CN(C)C1CCCc2oc(NC3CCCC3N(C)C)c(C3CCCC3)c21,GREPQMDQFWQWNO-UHFFFAOYSA-N
rxn:2:71752:73371,CN1CCC(CCONC2COCCc3cc4c(cc32)OCCCO4)CC1,JEKDJBBQIYWIAN-UHFFFAOYSA-N
rxn:2:71752:98390,CN1CCC(OCCNC2COCCc3cc4c(cc32)OCCCO4)CC1,BISCPADYNUADJX-UHFFFAOYSA-N
rxn:2:73197:116028,CN(CC1CC1)CC1CCCCCC1NOCc1ccc2c(c1)OCO2,ZZYPCGWNTFZALO-UHFFFAOYSA-N
rxn:2:73371:133672,CN1CCC(CCONC2CCOCC2CN2CCOCC2)CC1,OTJIFGUAVICTDY-UHFFFAOYSA-N
rxn:2:73371:71752,CN1CCC(CCONC2COCCc3cc4c(cc32)OCCCO4)CC1,JEKDJBBQIYWIAN-UHFFFAOYSA-N
rxn:2:75326:76654,CN1CCC[C@H](N(C)CCNC2CC3CCC24CCCC34)C1,GFVYDWIHRMNAOF-LPNPINDPSA-N
rxn:2:79674:81086,Cc1ccccc1SC1CCCC1NCCC1CCN(C2CCN(C)CC2)CC1,GOWHWKHVVMXKMH-UHFFFAOYSA-N
rxn:2:79750:141471,CC1CCCC(CNCCN2CCCN(Cc3ccn(C)c3)CC2)N1C,JPBXSQMVHQSXSX-UHFFFAOYSA-N
rxn:2:81827:100408,CC[C@H]1CCCC(NCCN2CCC[C@@H](N(C)C)C2)C1,JWFLQBZXZLAPHT-RPCGPGEBSA-N
rxn:2:81988:137269,Cc1cccc(N(C)C)c1CNC1CCCCCC1CN1CCN(C)CC1,NVBYWPKIXHIUJY-UHFFFAOYSA-N
rxn:2:82080:126485,CN1CCC(ONC2CCN(CC3CCOCC3)CC2)C2CCC21,QXYQOQDAOAUAFQ-UHFFFAOYSA-N
rxn:2:84577:116028,CN(CC1CC1)CC1CCCCCC1N[C@H]1CC[C@@H]1N(C)C,CFGQHVSRFPWERW-BTRQGYIVSA-N
rxn:2:86453:94145,CN(C)[C@H]1CCCC[C@H]1CNC1CC(C)(C)C12CCC2,HFTXGIYKHIYWIP-KSCSMHSMSA-N
rxn:2:87639:141384,CCN(CC)C1(CNC2CCCC(N(C)C)C2)CCCCCC1,OPEPUYHXRVLQHU-UHFFFAOYSA-N
rxn:2:91716:131521,CSC1CCCCC1NCCN1CC(C)N(C)C(C)C1,OGDJPRWAXRJYOQ-UHFFFAOYSA-N
rxn:2:94145:119108,CN1C2CCC(NC[C@@H]3CCCC[C@@H]3N(C)C)C1CC2,AYFCDSFVDBHLLA-VATXVYSQSA-N
rxn:2:94145:136843,CCC1(C)CCC(NC[C@@H]2CCCC[C@@H]2N(C)C)CC1,UNDVVXILOPADTQ-NALMEZQBSA-N
rxn:2:96455:135101,CCC1CCCC(CN[C@H]2CCCC[C@@H]2N(C)C)N1C,WJVMUVXVLVMFRI-GQGLESIBSA-N
rxn:2:98390:71752,CN1CCC(OCCNC2COCCc3cc4c(cc32)OCCCO4)CC1,BISCPADYNUADJX-UHFFFAOYSA-N
00D3E02B9D3DE2C1_315828FAB91EABC5_6041_UN,CC1=C(C=C(C=C1)[N](=O)=O)NC2=C(CCN(C)C)C=CC=C2,MSMUENWMCFAJKG-UHFFFAOYSA-N
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rxn:2:105812:116028,Cc1nc(N(C)C)ccc1CNC1CCCCCC1CN(C)CC1CC1,YORTXMOSCGVFLM-UHFFFAOYSA-N
rxn:2:106266:77936,COc1cccc2c1C(NCC1(N3CCOCC3C)CCC(C)CC1)CCO2,ARWJAFBEPVHRAM-UHFFFAOYSA-N
rxn:2:107040:82304,CCC(COCC1CCCO1)NCC1CC1c1ccc2c(c1)OCCCO2,UFNZWIVUQKZOPX-UHFFFAOYSA-N
rxn:2:107759:131372,COc1ccc2c(c1)C(Nc1c(C)c(C3(C)CC3)nn1C1CCCN(C)C1)CCCO2,XRVVMUWGLDRNCE-UHFFFAOYSA-N
rxn:2:126348:136881,COc1ccc2c(c1)OC1(CCCC1)CC2Nc1cccc2c1CCCN2CC1CCOCO1,CCEDYFYXRODTSY-UHFFFAOYSA-N
rxn:2:130782:155490,COc1ccc2ccccc2c1C(CN1CCCCC1)NCCC1COC2(CCC2)CO1,COBWCOHRWTYAPO-UHFFFAOYSA-N
rxn:2:131372:107759,COc1ccc2c(c1)C(Nc1c(C)c(C3(C)CC3)nn1C1CCCN(C)C1)CCCO2,XRVVMUWGLDRNCE-UHFFFAOYSA-N
rxn:2:137477:96063,CCN1CCCC(NC(C)(C)C#CCN2CCCC2)CC1,WCEKVDPSMXBECK-UHFFFAOYSA-N
rxn:2:67804:77557,CC1CCCN(Cc2cccc(CNC3CCN4CCCC4C3)c2)C1C,XQDXOCGMMZDBTF-UHFFFAOYSA-N
rxn:2:67860:155490,COc1ccc2ccccc2c1C(CN1CCCCC1)NCC1COCC2(CC2)O1,VJVICRYLEXGEEB-UHFFFAOYSA-N
rxn:2:70453:153924,COc1ccc(-c2ccc3c(c2)OCCCO3)cc1C(C)NCC1COCC2(CCC2)O1,SLUHKLDNYYGSPT-UHFFFAOYSA-N
rxn:2:70454:77557,CC1CCCN(Cc2cccc(CNC3CCC4CCCCN4C3)c2)C1C,ZNAFQFVOFOFAAU-UHFFFAOYSA-N
rxn:2:73958:66866,COc1ccc(C)c2c1SCC(CCNC(c1ccc3c(c1)CCO3)C1CCCOC1)C2,YAANQIRMORBTHH-UHFFFAOYSA-N
rxn:2:74018:84473,COc1cc(C2CC2CCNC2CCC3(COC3)OC2)cc2c1OCO2,GXZBTVXZBHWLPD-UHFFFAOYSA-N
rxn:2:75883:89326,CC(CCN1CCCCCC1)N[C@H]1[C@@H]2CC[C@H]1CN(C)C2,DTHAUHLJRCOKAN-ANRYDKMQSA-N
rxn:2:77557:106766,CC1CCCN(Cc2cccc(CNC3CCC4CCCN4C3)c2)C1C,HWTVNFGLNSFMIM-UHFFFAOYSA-N
rxn:2:77557:70454,CC1CCCN(Cc2cccc(CNC3CCC4CCCCN4C3)c2)C1C,ZNAFQFVOFOFAAU-UHFFFAOYSA-N
rxn:2:77557:97205,CC1CCCN(Cc2cccc(CNC3CCC4CCCN4CC3)c2)C1C,ZMPWQRZHRIVPDA-UHFFFAOYSA-N
rxn:2:77936:106266,COc1cccc2c1C(NCC1(N3CCOCC3C)CCC(C)CC1)CCO2,ARWJAFBEPVHRAM-UHFFFAOYSA-N
rxn:2:78834:84473,COc1cc(C2CC2CCNC2CCOC23CCOCC3)cc2c1OCO2,GPRVNGMGNHCHCI-UHFFFAOYSA-N
rxn:2:80263:133736,COc1ccc(C)c2c1CCOCC2NC(c1ccc2c(c1)CCCO2)C1COCCO1,HCOGRYFEIUAAOG-UHFFFAOYSA-N
rxn:2:80967:125587,COc1cccc2c1OCC2NCC1CCC(CN2CCOC3CCCC32)O1,NAOPCIBLZFOUPZ-UHFFFAOYSA-N
rxn:2:80967:129878,COc1cccc2c1COCC2NCC1CCC(CN2CCOC3CCCC32)O1,MBANGMMMHIYCBS-UHFFFAOYSA-N
rxn:2:80967:133736,COc1ccc(C)c2c1CCOCC2NCC1CCC(CN2CCOC3CCCC32)O1,BJVBVXWKVFVYJM-UHFFFAOYSA-N
rxn:2:82304:107040,CCC(COCC1CCCO1)NCC1CC1c1ccc2c(c1)OCCCO2,UFNZWIVUQKZOPX-UHFFFAOYSA-N
rxn:2:84473:122990,COc1cc(C2CC2CCNC2CCCOC23CCOCC3)cc2c1OCO2,BCWOXFNPPUYTPN-UHFFFAOYSA-N
rxn:2:84473:74018,COc1cc(C2CC2CCNC2CCC3(COC3)OC2)cc2c1OCO2,GXZBTVXZBHWLPD-UHFFFAOYSA-N
rxn:2:84473:78834,COc1cc(C2CC2CCNC2CCOC23CCOCC3)cc2c1OCO2,GPRVNGMGNHCHCI-UHFFFAOYSA-N
rxn:2:85910:84473,COc1cc(C2CC2CCNC2CC3(COCCO3)C2)cc2c1OCO2,IPSSWCRUVLWLBT-UHFFFAOYSA-N
rxn:2:86045:140824,COc1cc(C)c2c(c1)OCC2NCC1CCC(CN2CCOCC2C)O1,DRWZQSMALXWFIR-UHFFFAOYSA-N
rxn:2:91323:166946,COc1cc2c(cc1-c1ccc(C3CC3)nc1)CCC2NCC1COCCOCCOCCOCCO1,VRAVOFSJIXLVJS-UHFFFAOYSA-N
rxn:2:91323:170418,COc1cc2c(cc1-c1ccc(OC3CC3)cc1)CCC2NCC1COCCOCCOCCOCCO1,HJJUYIKGFPVIBQ-UHFFFAOYSA-N
rxn:2:95168:115744,COc1ccccc1C1(N2CCC(NCC[C@H]3CO[C@H](C)CO3)CC2)CC1,CKEAZOJKGLPRAQ-MJGOQNOKSA-N
rxn:2:96063:137477,CCN1CCCC(NC(C)(C)C#CCN2CCCC2)CC1,WCEKVDPSMXBECK-UHFFFAOYSA-N
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EF0DB323CA61DC67_230A2673A7FA25F6_6026_UN,[S](=O)(=O)(C1=CC=C(C=C1)OCCBr)NC2CC3(C2)C4CCC(C3)C4,ORJLBXWKJYQAOG-UHFFFAOYSA-N
F15AC16AE85AFFA0_6BCF4C568B1E2B21_6029_UN,N(C2=C1C3CCC(C1=CC=C2)O3)[S](C4=CC(=CC(=C4)OC)F)(=O)=O,AGLHRELJOJBREO-UHFFFAOYSA-N
F33DA7F9E7AC6FD3_0D0DFB7943F9E407_6029_UN,COC1=CC(=C(C=C1)CN[S](C2=C(Cl)C=CC(=C2)CBr)(=O)=O)OC,GQUVSHAJINAVOG-UHFFFAOYSA-N
F408E8E36A432389_2B6F5317017B1A3B_6031_UN,O(C(=O)C2(CC1=CC(=CC=C1)F)CCC2)CC3NC4CC3C=C4,WRNKTZWIVZUJDG-UHFFFAOYSA-N
F67E72142EE54C13_84822412CF2319E8_6029_UN,N(CC23CC1CC(CC(C1)O2)C3)[S](C4=CC(=CC5=C4[NH]C=C5)Cl)(=O)=O,WCWUCFQAPLGVGL-UHFFFAOYSA-N
F8FB18A2A1ACD9D6_F801928AC6A37516_6031_UN,O(C(=O)C2=CC1=C(C(=CC=C1)Br)OC2)CC3C4CCC(N3)C4,GSYWHZHNYMBJPW-UHFFFAOYSA-N
F90599E46C5A104E_72635CBB82D8FDE9_6041_UN,FC1=CC(=C(C=C1)C=C)N[CH]3C[C]2(C[CH](N(C)C)C2)C3,ASFFQFLVUCAWOD-UHFFFAOYSA-N
F94F022B8EABAA81_19B24699CA7D5CF1_6041_UN,C1(=CC2=C(C=C1)OC(C2)C3OCCO3)NC4=CC(=C(N(C)C)C=C4)F,APOWAIWTDAXRLL-UHFFFAOYSA-N
F97CD09758D91A4F_45300263C0A27134_6041_UN,COC1=CC(=C(C=C1)NCC3=CN=C(OC2=CC=C(OC)C=C2)C=C3)[N](=O)=O,XAKOMRKXDLWFKJ-UHFFFAOYSA-N
F97CD09758D91A4F_9A30D778490361D6_6041_UN,COC1=CC(=C(C=C1)NCC3=CN=C(OC2=CC=C(OC)C=C2)C=C3)[N](=O)=O,XAKOMRKXDLWFKJ-UHFFFAOYSA-N
FC9428DC505C9D2B_376149AB7B3476A9_7022_UN,C2(=C1CCCCC1=CC=C2)OC3(CC3)C4=C(C=CC=C4)Br,SXQSZKYVQVUWEB-UHFFFAOYSA-N
FC9428DC505C9D2B_BA615071578AC460_6035_UN,O(C1(CC1)C2=C(C=CC=C2)Br)C4=C3CCCCC3=CC=C4,SXQSZKYVQVUWEB-UHFFFAOYSA-N
FCDBC99C07FA5C99_7FFBB3F79B88F917_6031_DP,O(C(=O)C13CC(C1)(C2=CC=CC=C2)C3(F)F)CC4CNCC45CNC5,ILQNIFQOVIHCMW-UHFFFAOYSA-N
FD75E521FBB33484_CBD9BE7CDADEA242_6026_UN,[S](=O)(=O)(C1=C(C=CC(=C1)Br)Br)NCC2CC3CCC2N(C)C3,WGBBKUPBHBRXPM-UHFFFAOYSA-N
FE42F2AFF27AA71F_638A61A0ED5249B6_6041_UN,FC1=CC2=C(C=C1)[NH]C(=C2)NCC3N(C)CC4(CC3)CC4,FGAGIJVMDOBXOT-UHFFFAOYSA-N
FE890A9A102A154C_56013A8C8FAE657B_7017_UN,NCC1=C(C=CC(=C1)[S](=O)(=O)N3C2(CBr)CC(C2)C3)F,QLRYNUDJTCKRAK-UHFFFAOYSA-N
rxn:2:102161:159179,COc1cc2c(cc1-c1ccc3c(c1)CC3)CCC2NCC1CCCCN1CC1CCCO1,LYGHNQNGLGBAHC-UHFFFAOYSA-N
rxn:2:103021:106783,COc1cccc(C2(N3CCC(NCc4nc5c(c(C6CCSC6)n4)CCO5)CC3)CC2)c1,CMVHENCWQUHURW-UHFFFAOYSA-N
rxn:2:103021:115704,COc1cccc(C2(N3CCC(NCCCc4ccc5c(c4)OCCCO5)CC3)CC2)c1,RCZNEVRSCHBYPN-UHFFFAOYSA-N
rxn:2:103033:125496,CCC(Nc1cc(CN(C)C)nn1C)C1CCCN(C2CCCC2)C1,SHIWYLZZTVQQTJ-UHFFFAOYSA-N
rxn:2:104513:84296,CCC(NCC(c1ccc2c(c1)CCO2)N1CCOCC1)c1cc2c(cc1OC)OCO2,JCTMYWASDWZIRA-UHFFFAOYSA-N
rxn:2:104771:118697,CN1CCCC(Cn2cc(NC3CC4CCCN4C(C)(C)C3)cn2)C1,OQQAAICORBYNCZ-UHFFFAOYSA-N
rxn:2:107060:126348,COc1ccc2c(c1)OC1(CCCC1)CC2NCCC1CCC(c2ccc3c(c2)OCO3)CC1,OUFWEKMTEHPAPH-UHFFFAOYSA-N
rxn:2:107164:107060,COc1ccc2c(c1)OC1(CCCCC1)CC2NCCC1CCC(c2ccc3c(c2)OCO3)CC1,OINBILXJVQKNRC-UHFFFAOYSA-N
rxn:2:112596:120002,COc1cc2c(c3c1C(NCCC(c1ccc4c(c1)CCO4)C1CCC1)CC(C)O3)CCO2,LXYMUJWHEDQNLD-UHFFFAOYSA-N
rxn:2:112596:123821,COc1cc2c(c3c1C(NCC1(c4ccc5c(c4)OCCO5)CCCC1)CC(C)O3)CCO2,SBSQIGHRSLPLNT-UHFFFAOYSA-N
rxn:2:112631:84296,CCC(NCC(c1ccc2c(c1)CCO2)N1CCCCC1)c1cc2c(cc1OC)OCO2,QOFAHIAKTXCEOL-UHFFFAOYSA-N
rxn:2:113251:124581,Cn1cncc1-c1cc(NC2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC[C@@]5(C)CC[C@@H]43)C2)n[nH]1,ISZKXNBGFMEMSP-DPOPWBDRSA-N
rxn:2:113251:126986,Cn1nccc1-c1cc(NC2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC[C@@]5(C)CC[C@@H]43)C2)n[nH]1,NVZQTKRZZDBTBZ-DPOPWBDRSA-N
rxn:2:115704:103021,COc1cccc(C2(N3CCC(NCCCc4ccc5c(c4)OCCCO5)CC3)CC2)c1,RCZNEVRSCHBYPN-UHFFFAOYSA-N
rxn:2:118697:104771,CN1CCCC(Cn2cc(NC3CC4CCCN4C(C)(C)C3)cn2)C1,OQQAAICORBYNCZ-UHFFFAOYSA-N
rxn:2:118727:84296,CCC(NCC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc2c(cc1OC)OCO2,VWQDHPXWDLAJLJ-UHFFFAOYSA-N
rxn:2:119024:124357,COc1ccc2c(c1OC)C(NCC(C)CC1(c3ccc4c(c3)CCO4)COC1)CCO2,ZGCWUPOYSYIDLJ-UHFFFAOYSA-N
rxn:2:119171:137630,COc1cc2c(cc1OC)C(NC(COC1CCCC1)c1ccc3c(c1)OCO3)CCS2,ORPLWOMIEOIKMT-UHFFFAOYSA-N
rxn:2:119752:113251,Cn1cccc1-c1cc(NC2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC[C@@]5(C)CC[C@@H]43)C2)n[nH]1,CTXANPADYWYHFC-FJSYHQCVSA-N
rxn:2:120286:139945,COc1cc2c(cc1NC(CCN1CCOCC1)c1ccc3c(c1)CCCC3)OCCO2,KXYCHXJQELMYFT-UHFFFAOYSA-N
rxn:2:123408:151726,COc1c2c(cc3c1C(CC(C)NCc1cc(OC4CCC4)ccn1)N(C)CC3)OCO2,NOIWLIFDOFHIHR-UHFFFAOYSA-N
rxn:2:123821:112596,COc1cc2c(c3c1C(NCC1(c4ccc5c(c4)OCCO5)CCCC1)CC(C)O3)CCO2,SBSQIGHRSLPLNT-UHFFFAOYSA-N
rxn:2:124357:137444,COc1cc2c(cc1OC)C(NCC(C)CC1(c3ccc4c(c3)CCO4)COC1)CCO2,WSPUDBUIQNTXDT-UHFFFAOYSA-N
rxn:2:128025:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCCC1COc2cc3c(cc21)CCCC3,LZAXGNRJUKEUSC-UHFFFAOYSA-N
rxn:2:129456:135300,COc1ccc2c(c1)CCN1CCC(NCCC3CC3c3ccc4c(c3)OCCCO4)CC21,BTLPWXBBVWEAKE-UHFFFAOYSA-N
rxn:2:132036:144583,CN1CCc2c(sc3[nH]c(NC(CCN4CCOCC4)c4ccc5c(c4)OCCO5)nc(=O)c23)C1,FCBYLXSWEXYOEO-UHFFFAOYSA-N
rxn:2:132586:80088,COc1ccc2c(c1)C(C(C)NC(CC1=NCCO1)c1ccc3c(c1)OCO3)CCCO2,FAMNWGOMYSNTSS-UHFFFAOYSA-N
rxn:2:137284:135316,COc1cc2c(cc1CNC(CN1CCC(C)CC1)c1ccc3c(c1)CCCC3)OCCO2,ZCLMYFXZLKCRGF-UHFFFAOYSA-N
rxn:2:137630:82400,COc1cc2c(cc1OC)C(NC(COC1CCCC1)c1ccc3c(c1)OCO3)CC2C,HILHFVDSXGPYBC-UHFFFAOYSA-N
rxn:2:140524:92129,COc1cc2c(cc1NC(CCN1CCCCC1)c1ccc3c(c1)CCC3)OCCCO2,IAOFDVYCQAXOOD-UHFFFAOYSA-N
rxn:2:143541:140355,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NC(c1ccc2c(c1)CCC2)C1CCCO1,NMFWJNCKVQPWFI-UHFFFAOYSA-N
rxn:2:71448:151726,COc1c2c(cc3c1C(CC(C)NCc1cc(C4CCCC4)ccn1)N(C)CC3)OCO2,XWWXXFJDVSWIRW-UHFFFAOYSA-N
rxn:2:71982:80088,COc1ccc2c(c1)OC1(CCCC1)CC2(C)NC(CC1=NCCO1)c1ccc2c(c1)OCO2,XTKKZZXCXXJVSK-UHFFFAOYSA-N
rxn:2:72069:133016,CC(CCN(C)CC1CC1)N[C@H]1C[C@@H]2CN(C)C[C@@H]2C1,DVLRXSLIJFZBLG-JHZKUSGMSA-N
rxn:2:72192:126348,COc1ccc2c(c1)OC1(CCCC1)CC2NCCC1CCN(c2ccc3c(c2)OCO3)CC1,UHOXUOGCPOREEH-UHFFFAOYSA-N
rxn:2:73194:132767,COc1cc(C)cc2c1OCCCC2Nc1cccc2c1CCCN2CC1CCCCO1,ZYQUNQSCXOYOOT-UHFFFAOYSA-N
rxn:2:75692:137630,COc1cc2c(cc1OC)C(NC(COC1CCCC1)c1ccc3c(c1)OCO3)CC=N2,RAVCWHDZTOEZFT-UHFFFAOYSA-N
rxn:2:77102:138756,COc1cs/c(=N\NC2CC3(C)C4CN(C5CC5)CC(C4(F)F)C3(C)C2)[nH]1,BUQNHQXVNVPNPQ-UHFFFAOYSA-N
rxn:2:77220:132586,COc1ccc2c(c1)C(C(C)NC(CN1CCCCC1)c1ccc3c(c1)OCO3)CCCO2,BQAMBXRFQREYTK-UHFFFAOYSA-N
rxn:2:77928:110517,COCOc1cc2c(cc1C(C)NCC1(N3Cc4ccccc4C3)CCCSC1)CCO2,YPQPSPWXNAZWQA-UHFFFAOYSA-N
rxn:2:80088:132586,COc1ccc2c(c1)C(C(C)NC(CC1=NCCO1)c1ccc3c(c1)OCO3)CCCO2,FAMNWGOMYSNTSS-UHFFFAOYSA-N
rxn:2:80263:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NC(c1ccc2c(c1)CCCO2)C1COCCO1,LMSQPEUTBRLSNK-UHFFFAOYSA-N
rxn:2:80385:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCc1c[nH]c2cc3c(cc12)CCCC3,WIXUSZRDKHQQAY-UHFFFAOYSA-N
rxn:2:80978:162898,COc1cc2c(cc1-c1ccc3c(c1)CCO3)CCC2NCC1C(OC)C12CCOCC2,VAHSFVNXANOQOE-UHFFFAOYSA-N
rxn:2:81278:135316,COc1cc2c(cc1CNC(CN1CCC(C)CC1)c1ccc3c(c1)CCCC3)OCCCO2,GIUKHHORSXCMLC-UHFFFAOYSA-N
rxn:2:82400:137630,COc1cc2c(cc1OC)C(NC(COC1CCCC1)c1ccc3c(c1)OCO3)CC2C,HILHFVDSXGPYBC-UHFFFAOYSA-N
rxn:2:84296:104513,CCC(NCC(c1ccc2c(c1)CCO2)N1CCOCC1)c1cc2c(cc1OC)OCO2,JCTMYWASDWZIRA-UHFFFAOYSA-N
rxn:2:84296:112631,CCC(NCC(c1ccc2c(c1)CCO2)N1CCCCC1)c1cc2c(cc1OC)OCO2,QOFAHIAKTXCEOL-UHFFFAOYSA-N
rxn:2:84296:118727,CCC(NCC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc2c(cc1OC)OCO2,VWQDHPXWDLAJLJ-UHFFFAOYSA-N
rxn:2:84840:103855,CN1CCCC(Oc2ncc(NC3CC4CC(C4(C)C)C34CC4)cn2)C1,VNOBNPXTTJREHL-UHFFFAOYSA-N
rxn:2:86244:132036,COc1cc2c(cc1OC)C(CNC(CCN1CCOCC1)c1ccc3c(c1)OCCO3)CCO2,LOIHVFJGUOKDPU-UHFFFAOYSA-N
rxn:2:86244:142268,COc1cc2c(cc1OC)C(CNC(C#CN1CCOCC1)c1ccc3c(c1)OCO3)CCO2,NZZSHUOQDBJBGO-UHFFFAOYSA-N
rxn:2:86244:160157,COc1cc2c(cc1OC)C(CNC(CCN1CCC(C)CC1)c1ccc3c(c1)OCCO3)CCO2,HTVCBIFHPDMAOU-UHFFFAOYSA-N
rxn:2:86244:90713,COc1cc2c(cc1OC)C(CNC(C)CC1(c3ccc4c(c3)CCC4)COC1)CCO2,FLBZQOXCSIIIIS-UHFFFAOYSA-N
rxn:2:86426:142268,COc1cc2c(cc1OC)C(NC(C#CN1CCOCC1)c1ccc3c(c1)OCO3)CCO2,WSHOMAUPQGOOIC-UHFFFAOYSA-N
rxn:2:86426:160157,COc1cc2c(cc1OC)C(NC(CCN1CCC(C)CC1)c1ccc3c(c1)OCCO3)CCO2,TWBPCCYJRYFNKU-UHFFFAOYSA-N
rxn:2:87199:101737,COc1ccc2c(c1)OCCCCC2NCCC1(c2ccc3c(c2)OCCCO3)COC1,QFACOOYRJIPLDU-UHFFFAOYSA-N
rxn:2:87199:107164,COc1ccc2c(c1)OC1(CCCCC1)CC2NCCC1(c2ccc3c(c2)OCCCO3)COC1,AWLDKLRVSZSMPF-UHFFFAOYSA-N
rxn:2:87199:126348,COc1ccc2c(c1)OC1(CCCC1)CC2NCCC1(c2ccc3c(c2)OCCCO3)COC1,WRTCZPVOZCCWTK-UHFFFAOYSA-N
rxn:2:87910:119108,CN1C2CCC(NCCC3(N(C)C)CCCCCC3)C1CC2,RDFJEVUUVQBEER-UHFFFAOYSA-N
rxn:2:89497:115829,COc1ccc2c(c1)C(CNC(CCC1CCCC1)c1ccc3c(c1)CCC3)CCCO2,YRKOJELMEQVUIP-UHFFFAOYSA-N
rxn:2:89497:142268,COc1ccc2c(c1)C(CNC(C#CN1CCOCC1)c1ccc3c(c1)OCO3)CCCO2,JARRKCPXYKQGQP-UHFFFAOYSA-N
rxn:2:92129:140524,COc1cc2c(cc1NC(CCN1CCCCC1)c1ccc3c(c1)CCC3)OCCCO2,IAOFDVYCQAXOOD-UHFFFAOYSA-N
rxn:2:93658:132586,COc1ccc2c(c1)C(C(C)NC(CN1CCCC1)c1ccc3c(c1)OCO3)CCCO2,QNLIKGJBIWELMB-UHFFFAOYSA-N
rxn:2:96789:116158,COC(CNC1CCc2cc(OCC3CCOCC3)ccc21)C1CCOCC1,JMSRTJDFNCGBQX-UHFFFAOYSA-N
rxn:2:97368:156388,COc1ccc2[nH]c3c(c2c1)CCCC3NCC1CN(CCC2CSC2)CCO1,SDDKHDJZOTYFLA-UHFFFAOYSA-N
rxn:2:97663:166898,CCCC(NCC1(N2CCCCC2)CCSCC1)c1cc2cccc(OC)c2o1,HHTPJEBHGSUWMS-UHFFFAOYSA-N
rxn:2:99191:103033,CCC(Nc1cc(CN(C)C)nn1C)C1CCN(C2CCCCC2)C1,UXONPEHMZINNCF-UHFFFAOYSA-N
rxn:2:99530:168889,COc1cc2c(cc1OC)C(NCC(c1ccc3c(c1)OCCCO3)C1COC1)Cc1ccccc1CC2,NWNJDNPGUVZWGH-UHFFFAOYSA-N
0142257063192333_E9AF5C8676192BCB_6041_UN,COC1=C(C(=CC=C1)[N](=O)=O)NCC2=CC=C(COCC)C=C2,IDACZOQMLQHTAD-UHFFFAOYSA-N
01B6025A25F84614_156CDA69C795A33E_7022_UN,C2(=C1CCCCC1=CC=C2)NC3=C(C=CC(=C3)[N](=O)=O)Br,UJCGCQJZWMRTFE-UHFFFAOYSA-N
02004C664522B742_CCDC306A33040496_7022_UN,C2(=C1CCOC1=CC=C2)NC3=CC(=C(C)C=C3[N](=O)=O)F,XKAJPHFGAYMISZ-UHFFFAOYSA-N
0208CE9BEE77613E_7D396FB724DDC7E8_6041_UN,C1(=CN=C(C=C1)C2CCOCC2)NCC4=C(N3CCCN(C)CC3)[N](N=C4C)C,NANVNNYJZWULOG-UHFFFAOYSA-N
0230FA4381082033_5065D6050409C060_6035_DP,CNCC(OC1=CC=CC2=C1CCNC2)COCC3=CC4=C(C=C3)OCO4,SIPQLUKJWYVXEB-UHFFFAOYSA-N
04474EA8F8418AD0_4D9C0A2CA01193B3_6029_UN,N(CC1=CC=C(C=C1)CN2CCOCC2)[S](C3=CC4=C(C=C3)C=C(I)[NH]4)(=O)=O,WANOIQXRUWJIMQ-UHFFFAOYSA-N
058530D1FB443EAC_9D1908E6CA30B829_6028_UN,N(C1C2CC3CC1CC(C2)(F)C3)[S](C4=C(C)C=CC(=C4)Br)(=O)=O,FLPBTUVNGJYAJG-UHFFFAOYSA-N
077D5475A3E6E33B_BE49FA65307BC3B7_6029_UN,N(C1C3C2CC(CC(C1)C2)C3)[S](C4=CC=C(C=NO)C=C4)(=O)=O,ZMPXSKMEHYYQSI-UHFFFAOYSA-N
0AECB612ED3BA069_3E76B2B11EDDC758_6035_DP,N1CC4(C1)OC5(COC2=CC3=C(C=C2)CNCC3)CC4(N)C5,MAZFHAPLRZZGCE-UHFFFAOYSA-N
0AECB612ED3BA069_C2445D6C71ACCA51_6035_DP,N1CC4(C1)OC5(COC2=CC3=C(C=C2)CNCC3)CC4(N)C5,MAZFHAPLRZZGCE-UHFFFAOYSA-N
0CECE660DB032D54_9ADD3F4DDE8098FA_6029_UN,C1C2CC3CC1CC(C2)N3[S](C4=C(CO)C=CC(=C4)Cl)(=O)=O,SBVPMEWUFQLPMK-UHFFFAOYSA-N
0CF38FB457C7DA70_0494D633E7B49E08_6039_UN,O(CC2COC1(CCCC1)O2)CC3CC4(CO3)CCOCC4,LXJGPVUYWQSKTH-UHFFFAOYSA-N
0CF38FB457C7DA70_5CB0509DDD0B9C75_6039_UN,O(CC2COC1(CCCC1)O2)CC3CC4(CO3)CCOCC4,LXJGPVUYWQSKTH-UHFFFAOYSA-N
0F1C025D8F81DC40_E456ED4193178AEF_6026_DP,[NH]1C=CC2=C1C=C(C=C2)[S](=O)(=O)N4CCC3=C(C=C(F)C=C3)C4,ZUZHKQSZKDYYBW-UHFFFAOYSA-N
0F88C9211E856E9C_658F52DF2D791327_7022_UN,C2(=C1CCOC1=CC=C2)NC3=CC(=C(C=C3)[N](=O)=O)Cl,JUZKFCWJIFSRKP-UHFFFAOYSA-N
0FAB6CE099230CF5_676858A2915A5573_6039_UN,O(CC2(CC1CO1)CCOCC2)CCCOC3CCCCO3,HKNKLXWXOXBJAA-UHFFFAOYSA-N
11C7A6B74458EA49_31F568F672D7E6B1_7022_UN,C1(=CC=C(O1)C2CC2)NC3=CC(=C(C)C=C3[N](=O)=O)F,NLROMOBHJRDGSJ-UHFFFAOYSA-N
12624B9EA60445B4_FADB16AF2CE0FECC_6029_UN,N(CC1=CCCC1)[S](C3=CC2=C(C=C(Cl)C=C2)C=C3)(=O)=O,ZPYDDQMPUYLAMF-UHFFFAOYSA-N
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rxn:2:93630:106465,CCCN1CCC[C@H]2CC(N[C@H]3CCC[C@@H]3N(C)C)CC[C@@H]21,JNIRMTHHMHCBIY-VNXZANIESA-N
rxn:2:93630:135101,CCCN1CCC[C@H]2CC(N[C@H]3CCCC[C@@H]3N(C)C)CC[C@@H]21,LHVVSOKPODTSLN-CRJJDSQLSA-N
rxn:2:94145:106534,CN1C2CCCC1C(NC[C@@H]1CCCC[C@@H]1N(C)C)CC2,CHVXJTFJIUTVAI-ZCQRAXNASA-N
rxn:2:94145:120189,CCCCC1CC(NC[C@@H]2CCCC[C@@H]2N(C)C)C12CCC2,WBAKDXKBGOBQDG-BMHOQUIDSA-N
rxn:2:94145:131816,CCCN1CCCC(NC[C@@H]2CCCC[C@@H]2N(C)C)C1,GPKMQAHKAHNPBP-QRFGZVGRSA-N
rxn:2:94145:69558,CCCCN1CCC(NC[C@@H]2CCCC[C@@H]2N(C)C)CC1,TVJZBARAJISBSG-WMZOPIPTSA-N
rxn:2:94145:70216,CN1C2CCCC1C(NC[C@@H]1CCCC[C@@H]1N(C)C)C2,LDFVHHAZPYMFGF-VATXVYSQSA-N
rxn:2:94584:100431,CN(CC1CC1)CC1CCCCC1NCc1ccnc(OCC2CCCN2C)c1,GMJMHAHLXPRKNI-UHFFFAOYSA-N
rxn:2:94584:140687,CN(CC1CC1)CC1CCCCC1NCc1ccnc(OCC2CCOCC2)c1,FPJRTEVHLXVQGT-UHFFFAOYSA-N
rxn:2:99638:105127,CC1CN(CC2CCCO2)CCC1NCCCC1CCCN1C,JXWNLSYRQUKRSX-UHFFFAOYSA-N
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rxn:2:102207:78092,COc1ccc2c(c1)OCC(OC)C2NCC1C(C)CCCN1CCN1CCOCC1,AORHQIHGDMVFRU-UHFFFAOYSA-N
rxn:2:106266:78092,COc1ccc2c(c1)OCC(OC)C2NCC1(N2CCOCC2C)CCC(C)CC1,FYBWRLSADDPYCX-UHFFFAOYSA-N
rxn:2:106446:127114,COc1ccc2c(c1)OC(C1CC1)CC2NCC1(c2ccc3c(c2)OCO3)CCOCC1,SKPHHEPNBHGWSD-UHFFFAOYSA-N
rxn:2:106956:79084,CC1CC2C(CC1NC[C@@H]1[C@H]3CC[C@H](C3)N1C)[C@H]1CC[C@@H]2C1,DZUIKBKXWHAEBD-TWPAVPHQSA-N
rxn:2:107995:79084,CC1CC2C(CC1NC1CC3CC1CN3C)[C@H]1CC[C@@H]2C1,WYHULXDPCNKTBV-GWMSEAPBSA-N
rxn:2:110052:79084,CC1CC2C(CC1N[C@@H]1CCC[C@H]1N(C)C)[C@H]1CC[C@@H]2C1,MUAMHDKQIWSDEW-VWDYHCCESA-N
rxn:2:115778:140749,CCC(NCCC1CCCN(C)C2CCCCC12)c1cc(OC)c2c(c1)OCO2,NXXBZLPEGHWBEI-UHFFFAOYSA-N
rxn:2:116760:84443,COc1ccc(C)cc1C(N[C@H]1CC[Si](C)(C)CC[C@@H]1OC)C1CCOC1,FCQDCUXEABQXNY-XSWLCVNESA-N
rxn:2:122936:131105,Cc1c(C2CC3CCC2C3)n[nH]c1NC1CCN(C)C2CCCCC12,IAJLEBNVQQGWNF-UHFFFAOYSA-N
rxn:2:123622:131105,Cc1c(CC2CC3CCC2C3)nn(C)c1NC1CCN(C)C2CCCCC12,URWPUJUJDBYHQI-UHFFFAOYSA-N
rxn:2:123622:68333,Cc1c(CC2CC3CCC2C3)nn(C)c1NC1CCN(C)C2CCC12,LVEWUMJMCIRHSJ-UHFFFAOYSA-N
rxn:2:123622:75112,Cc1c(CC2CC3CCC2C3)nn(C)c1NC1CCN(C)C2CCCC12,FWTAIYOVWLQJDZ-UHFFFAOYSA-N
rxn:2:132525:75507,CCN(CCOC)C1CCCC1NC1(CN(C)C)CCC1,ZPDGHWKPIUZKDW-UHFFFAOYSA-N
rxn:2:136774:80849,COc1cc(C)c(CNC2CCN(CC3CCCCN3C)C(C)C2)cn1,AHSLUXDZSWEZKJ-UHFFFAOYSA-N
rxn:2:139687:142109,COc1cc(OC)c2c(c1)OCC2NCC(C)(C1CC1)N1CCOC(C)C1,IQCGSKNCRMTKBY-UHFFFAOYSA-N
rxn:2:140749:115778,CCC(NCCC1CCCN(C)C2CCCCC12)c1cc(OC)c2c(c1)OCO2,NXXBZLPEGHWBEI-UHFFFAOYSA-N
rxn:2:66116:111744,CC(C)N1C(C)CCCC1CN[C@H]1[C@@H]2C[C@H]1CN(C)C2,XAFZBFCFOWVUTF-IKIPUTRUSA-N
rxn:2:66615:75883,CC(C)CN1CCCCC1CN[C@H]1[C@@H]2CC[C@H]1CN(C)C2,REVJRNBVJCXNKH-BNPODCLYSA-N
rxn:2:66792:106446,COc1ccc2c(c1)OC(C1CC1)CC2NCC12CC(C3CCOCC3)(C1)C2,SBNXFXQXWSXTGR-UHFFFAOYSA-N
rxn:2:68333:123622,Cc1c(CC2CC3CCC2C3)nn(C)c1NC1CCN(C)C2CCC12,LVEWUMJMCIRHSJ-UHFFFAOYSA-N
rxn:2:70234:78092,COc1ccc2c(c1)OCC(OC)C2NCCCC(C)N1CCCOCC1,XOKXMEHTFIDBBR-UHFFFAOYSA-N
rxn:2:71421:133736,COc1ccc(C)c2c1CCOCC2NOC1CCN(CCC(C)C)C1,XPZRVXFKVLEAQB-UHFFFAOYSA-N
rxn:2:73028:75883,CC(C)CN1CCCC1CN[C@H]1[C@@H]2CC[C@H]1CN(C)C2,FQYJTCSNKXQKCE-DRQBJCJOSA-N
rxn:2:73418:79084,CC1CC2C(CC1N[C@@H]1C[C@H]3CC[C@@H](C1)N3C)[C@H]1CC[C@@H]2C1,DQNCKBNSXNPJOB-PLQYEXCDSA-N
rxn:2:73789:78092,COc1ccc2c(c1)OCC(OC)C2NCC1(CN2CCOC3CCCC32)CCOC1,UGTKETMZZNECAA-UHFFFAOYSA-N
rxn:2:73992:106534,CN1C2CCCC1C(NC[C@@H]1CCCN(C)[C@H]1c1ccnn1C)CC2,LCCZLFYWTPPGAX-XBTQZCSNSA-N
rxn:2:75112:123622,Cc1c(CC2CC3CCC2C3)nn(C)c1NC1CCN(C)C2CCCC12,FWTAIYOVWLQJDZ-UHFFFAOYSA-N
rxn:2:75507:132525,CCN(CCOC)C1CCCC1NC1(CN(C)C)CCC1,ZPDGHWKPIUZKDW-UHFFFAOYSA-N
rxn:2:75826:79084,CC1CC2C(CC1NC1CC3CCC1CN3C)[C@H]1CC[C@@H]2C1,JZPQPCZDCGBXNV-CFYDGGKESA-N
rxn:2:75883:66615,CC(C)CN1CCCCC1CN[C@H]1[C@@H]2CC[C@H]1CN(C)C2,REVJRNBVJCXNKH-BNPODCLYSA-N
rxn:2:75883:73028,CC(C)CN1CCCC1CN[C@H]1[C@@H]2CC[C@H]1CN(C)C2,FQYJTCSNKXQKCE-DRQBJCJOSA-N
rxn:2:76356:78092,COc1ccc2c(c1)OCC(OC)C2NCC1CCC(C)N(CCN2CCOCC2)C1,REQRYJNCIMOHOO-UHFFFAOYSA-N
rxn:2:78092:102207,COc1ccc2c(c1)OCC(OC)C2NCC1C(C)CCCN1CCN1CCOCC1,AORHQIHGDMVFRU-UHFFFAOYSA-N
rxn:2:78092:104852,COc1ccc2c(c1)OCC(OC)C2NCC1(CN2CCOC(C)C2)CCOCC1,FZJZSXMLNGCDJE-UHFFFAOYSA-N
rxn:2:78092:106266,COc1ccc2c(c1)OCC(OC)C2NCC1(N2CCOCC2C)CCC(C)CC1,FYBWRLSADDPYCX-UHFFFAOYSA-N
rxn:2:78092:114264,COc1ccc2c(c1)OCC(OC)C2NCC1(OCC2CCOC2)CCC(C)CC1,BWRPNFHXWUJEQN-UHFFFAOYSA-N
rxn:2:78092:115918,COc1ccc2c(c1)OCC(OC)C2NCC1(N2CCC(C)CC2C)CCSC1,FLYDYVRVNHHBFB-UHFFFAOYSA-N
rxn:2:78092:78449,COc1ccc2c(c1)OCC(OC)C2NCc1cc(CN2CCCOC(C)C2)c(C)o1,PDDAUMFERHADBK-UHFFFAOYSA-N
rxn:2:78449:78092,COc1ccc2c(c1)OCC(OC)C2NCc1cc(CN2CCCOC(C)C2)c(C)o1,PDDAUMFERHADBK-UHFFFAOYSA-N
rxn:2:79084:106956,CC1CC2C(CC1NC[C@@H]1[C@H]3CC[C@H](C3)N1C)[C@H]1CC[C@@H]2C1,DZUIKBKXWHAEBD-TWPAVPHQSA-N
rxn:2:79084:107995,CC1CC2C(CC1NC1CC3CC1CN3C)[C@H]1CC[C@@H]2C1,WYHULXDPCNKTBV-GWMSEAPBSA-N
rxn:2:79084:110052,CC1CC2C(CC1N[C@@H]1CCC[C@H]1N(C)C)[C@H]1CC[C@@H]2C1,MUAMHDKQIWSDEW-VWDYHCCESA-N
rxn:2:79084:117803,CC1CC2C(CC1NC[C@@H]1CC[C@H](C)N1C)[C@H]1CC[C@@H]2C1,WEJNPIZGJKRTPK-OHKJXPGDSA-N
rxn:2:79084:136858,CC1CC2C(CC1N[C@@H]1C[C@H]3CCC[C@@H](C1)N3C)[C@H]1CC[C@@H]2C1,FGEZJAYTMQAJQH-HODCGAOQSA-N
rxn:2:79084:141429,CC1CC2C(CC1NC1CCC3CC1CN3C)[C@H]1CC[C@@H]2C1,WUTGNGQBKYTTMV-CFYDGGKESA-N
rxn:2:79084:92051,CC1CC2C(CC1N[C@@H]1CC3CC[C@H](C1)N3C)[C@H]1CC[C@@H]2C1,DQNCKBNSXNPJOB-FFFIWFQESA-N
rxn:2:80849:136774,COc1cc(C)c(CNC2CCN(CC3CCCCN3C)C(C)C2)cn1,AHSLUXDZSWEZKJ-UHFFFAOYSA-N
rxn:2:80978:156415,COc1ccc2cc(C(CC3=NCCO3)NCC3C(OC)C34CCOCC4)ccc2c1,PZJOMTROUVSDQV-UHFFFAOYSA-N
rxn:2:84443:116760,COc1ccc(C)cc1C(N[C@H]1CC[Si](C)(C)CC[C@@H]1OC)C1CCOC1,FCQDCUXEABQXNY-XSWLCVNESA-N
rxn:2:87199:106446,COc1ccc2c(c1)OC(C1CC1)CC2NCCC1(c2ccc3c(c2)OCCCO3)COC1,LLXBPUJXCIJXAI-UHFFFAOYSA-N
rxn:2:92051:79084,CC1CC2C(CC1N[C@@H]1CC3CC[C@H](C1)N3C)[C@H]1CC[C@@H]2C1,DQNCKBNSXNPJOB-FFFIWFQESA-N
rxn:2:93738:124743,COc1cccc2c1C(C)(C)C(NCC1CSCCN1CCC1COC1)CC2,XDQFHRIEZGYDHK-UHFFFAOYSA-N
rxn:2:93738:133509,COc1ccc2c(c1)CCC(C)(C)C2NCC1CSCCN1CCC1COC1,UFMNAOHYUHBJED-UHFFFAOYSA-N
rxn:2:93738:135867,COc1ccc2c(c1)C(C)(C)C(NCC1CSCCN1CCC1COC1)CC2,WGSWBDNHDKJXEJ-UHFFFAOYSA-N
rxn:2:93738:142160,COc1ccc2c(c1)C(C)C(NCC1CSCCN1CCC1COC1)CC2,SOZAKIKOMNCHTC-UHFFFAOYSA-N
rxn:2:95740:129456,COc1ccc2c(c1)CCN1CCC(NCc3cc(C4CCOCC4)n(C)c3C)CC21,JYULGGAKWAFQOM-UHFFFAOYSA-N
0104127EEBB2164C_CDCA62CFDC9C4505_6039_UN,CCOC3CC(OCC2COC1(CCCCC1)O2)C34CCC4,SFYGZRARHDKYLT-UHFFFAOYSA-N
0178178F4F6929F8_3C07A27E215C1E8C_6039_UN,CC2=C1OCC[C@@H](C1=C(C=C2)C)OCCC3CCOC3,UJHNCLUCIRROGU-LOACHALJSA-N
0178178F4F6929F8_D8F96138E669C735_6039_UN,CC2=C1OCC[C@@H](C1=C(C=C2)C)OCCC3CCOC3,UJHNCLUCIRROGU-LOACHALJSA-N
0452649745036BC3_340EB84BB88077CE_6041_UN,C2(=C1OCCCOC1=CC(=C2)CC#N)NC3=CC=CC4=C3C=CC(N4C)=O,NSRZEZXNNKBHIR-UHFFFAOYSA-N
07F3964B1AF6D413_BEF5A9D53D79D935_6041_DP,C1(=CC2=C(C=C1)OC(=O)C(=C2)C#N)NC3=CC=CC4=C3CNC4,VQTIQZZIKJDEMD-UHFFFAOYSA-N
0943261C217CA86C_09801ED6FDC21628_6041_UN,C1(=CC2=C(C=C1)SCCCC2)NC3=C(N=CC=C3)[N](=O)=O,VJHGJVXOBQQSML-UHFFFAOYSA-N
0A2AAC74A28E59FA_5FD4CFA84C1989C7_6026_UN,C[N]2C1=C(C=CC=C1)C3=C2C=CC(=C3)[S](=O)(=O)NCCC4=CC(=CC(=C4)OC)Br,YLQIPIBFPLFFPB-UHFFFAOYSA-N
0BB51007DF9B25EA_020E8EC2FA71A3EE_6041_DP,NOCC1=CC(=CC=C1)NC2=CN=CC(=C2)N3CCNCC3,AJTBQEAITVWFOK-UHFFFAOYSA-N
0BD27D14964CD308_2FAE33B0190C9165_6041_UN,FC2=C1[NH]C=CC1=CC(=C2)NC3=C(C=CC=C3)SC4CC4,MJQORBNOWBFZKT-UHFFFAOYSA-N
0CEB4C5AA0E520FF_3AF45FDC76D78752_6041_DP,CN(CC1CNC1)CC2=NN=C(C=C2)NC4C3CC3CC4,QDTLOHGAVWNWJD-UHFFFAOYSA-N
0E4162FF410E2BA9_0B111F61A8355B8D_6035_UN,C[Si]3(C)C[C@@H](N)[C@H](OC1=CC=NC2=C(C)C=CC(=C12)Br)C3,KDOVGNFOSKMUCI-TZMCWYRMSA-N
0FC11D9A1EB40335_4FDC0E4871AFAEC9_6041_DP,CN(CC1CNC1)C2=NC(=NC=C2)NCC4(C)CC3CC3C4,PLEZMARSPLMXSV-UHFFFAOYSA-N
103EB8D12DF33801_ACA91C812327E031_6041_UN,O=[N](=O)C2=C1OCCC1=CC(=C2)NC3=CC4=C(C=C3)SCCC4,UHHJRLJUEXCAEV-UHFFFAOYSA-N
10FC7C0CC82683F2_3B91D700121364D7_6034_UN,BrC1=CN(C(=O)C2=C1C=CS2)C[C@@H](N)CC3=C[NH]C=N3,UVNJDHPZDCSFAH-QMMMGPOBSA-N
119F862CDDB2324E_BC625291AC9D76E5_7019_UN,O=[N](=O)C1=C(C=CC(=C1)C=CC2=CC3=C(C=C2)OCCCO3)Cl,VXMSVJSDVQJMPT-UHFFFAOYSA-N
1260056583D118FE_9E0FB1417C6F132C_6026_UN,ClC1=C(C=C(C=C1)[S](=O)(=O)NC2=CC(=C(OC)C=C2)CC3=CC=CC=C3)Cl,BJKGRGLDORXECW-UHFFFAOYSA-N
18628B965315B4DA_E26172D424A0AF68_6035_UN,NCC(OC1=CC2=C(C=C1)NCCNC2)COCC3CC3,DMADBJLFMKYTEU-UHFFFAOYSA-N
186545B56A5AB42A_8D9595B95478DC90_6034_UN,NN1CC(=O)C(=C1N)C3=NC2=C(C=CC=C2)N3CC4OC5=C(NC4)C=C(C=C5)Br,TZAKCECJNOCAMO-UHFFFAOYSA-N
1B74528B64DE130D_A0726B2AC49CD7CB_6035_UN,COCC3(COC1=C2C(=CC=C1)OCCNC2)CC=CC3,QEJXBQLPQODKHF-UHFFFAOYSA-N
1D1724075C45F619_A7148ADED3A4AB83_6041_UN,C2(=C1C=CC=NC1=CC=C2)NCCN3C(C(SC3=O)=CC4=CC5=C(C=C4)OCO5)=O,IASAOIZWPBAGBA-UHFFFAOYSA-N
1D40FD54A857B193_9D012CC289A9F41B_6026_UN,ClC1=CC2=C(C=C1)SC(=C2)[S](=O)(=O)NC4=CC3=C(C=C(N(C)C)C=C3)C=C4,NHDBAMSQSTVLIR-UHFFFAOYSA-N
1EE593884E10E1DE_7162AAE7FDEBA6F1_6026_UN,C[N]2C1=C(C=CC=C1)C3=C2C=CC(=C3)[S](=O)(=O)NC5=CC(=C(OC4=CC=CC(=C4)OC)C=C5)Cl,KDGNLVXBKRXRMN-UHFFFAOYSA-N
1F842DAC15FD3B35_CC806924B3AA960F_6041_UN,C1(=CC2=C(C=C1)SCCCC2)NC3=CC(=C(C=C3[N](=O)=O)C)C,XBJUAYDNLYZWAO-UHFFFAOYSA-N
20254E5B3DD59C32_AE83496559654553_6026_UN,[S](=O)(=O)(C1=CC2=C(C=C1)OC(=O)C=C2)NCC4C3=C(C=C(OC)C=C3)CCC4,FCDNMJUVKIDLAZ-UHFFFAOYSA-N
209659964A3E6BD5_B6BAFB7BEFD78F2A_6026_UN,[S](=O)(=O)(C1=CC2=C(C=C1)C=C(Br)C=C2)NC4C3=C(C=C(OC)C=C3)OCC4,DQVOPSRGGZCPOK-UHFFFAOYSA-N
2928CE45F5E8F54C_043095873AEEA57F_6034_DP,O=C1N(C=NC3=C1C=C2C=CC=CC2=C3)CC4(CNC4)C#N,XNHSVMISGLHOPT-UHFFFAOYSA-N
29571167204AAE29_55FAF7580DC684CC_6029_UN,CC1=CC(=O)OC2=C1C=CC(=C2)N[S](C3=CC4=C(C=C3)CC=C4)(=O)=O,HLZLTZIMDLAHJB-UHFFFAOYSA-N
2AD48DC813D1D817_20A478A2E6F0D627_6041_DP,CN(CC1CNC1)CC2=NN=C(C=C2)NC4CC3CCNCC3CC4,YAFQTMYSLZUVTP-UHFFFAOYSA-N
2ADFADC7D7BB2571_747EB2CB3EB5A6D7_6029_UN,N(C1=CC2=C(C=C1)SC=C2)[S](C4=CC=C(OC3=C(C=C(CO)C=C3)F)C=C4)(=O)=O,DUHCXDWWONGPQL-UHFFFAOYSA-N
2B7A8BD95BFE13A9_3B3C9B60958D8E78_6039_UN,CC2=C1OCC[C@H](C1=CC=C2)OCC4=CC(=C3OCOC3=C4)C5CC5,BBMQPJJLCXASCR-GOSISDBHSA-N
2D86F2B9D640AB24_53FDBB3CD1130A8E_6026_UN,ClC1=CC2=C(C=C1)SC(=C2)[S](=O)(=O)NC4=CC3=C(C=C(OCC)C=C3)C=C4,LTIPOZAASHJWFM-UHFFFAOYSA-N
2DCC86AE7B60DB7D_D015312B35D7BDE2_6038_UN,N(C1=CC2=C(C=C1)C=C(C=C2)[S](=O)(=O)N)C(=O)C4=C3SC=CC3=C(C=C4)F,KKZFRFNSYDNZKM-UHFFFAOYSA-N
2E3C70A89E905C5A_2D40C3EC5E2150E0_6026_UN,FC1=C(C=C(C=C1)[S](=O)(=O)NC2=CC(=C(OC)C=C2)CC3=CC=CC=C3)F,FSFHYPGEOPXHOP-UHFFFAOYSA-N
2F06FE01E7D9B531_A389FF9482A28D3B_6039_UN,CC2=C1OCC[C@@H](C1=CC=C2)OCCC3CCCOC3,RAURCTCJEXOOKA-WMCAAGNKSA-N
304A2E557624E27E_BF26EBC1DBD07B63_6026_DP,[NH]1C=CC2=C1C=C(C=C2)[S](=O)(=O)NC4=CC(=C(OC3=CC=CC(=C3)OC)C=C4)F,XIPZVDMVHQAQAK-UHFFFAOYSA-N
30EF25C5B7E1DF45_2992879C10573C63_6041_UN,C1(=CC(=CS1)C2OCCO2)NCCC3COCCC3(OC)OC,BZHNOHIRYCMECZ-UHFFFAOYSA-N
3194B6C89BE2333D_B047D1BAF89F6FF4_6039_UN,CC(OCC2COC1(CCCCC1)O2)C3=CC4=C(C=C3)OCC4,AWTTULWPVQKTHP-UHFFFAOYSA-N
334EA42F1483B0D3_665CC2B8B7533890_6041_UN,C1(=CC2=C(C=C1)C(=C)CC2)NC3=CC(=CC=C3)[N](=O)=O,MZFCKOOJEZNFPV-UHFFFAOYSA-N
334EA42F1483B0D3_70E83368CF775B5C_6041_UN,C1(=CC2=C(C=C1)C(=C)CC2)NC3=CC(=CC=C3)[N](=O)=O,MZFCKOOJEZNFPV-UHFFFAOYSA-N
33DCA4B492A9000D_309F9D83C1EAB112_6039_UN,CCOC3CC(OCC2CCCC1(CCOC1)O2)C34CCOCC4,DZITVRSEJXBJNB-UHFFFAOYSA-N
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349D8528D514794C_A8B817C7EDB17699_6035_UN,NC1(CC2=C(CC1)C=C(C=C2)Br)COC3=CC4=C(C=C3)N=C[NH]4,ZYEQPSXPMMISTA-UHFFFAOYSA-N
350320467BF6DE01_F9B39F9E5DC916D8_6041_UN,FC2=C1[NH]C=CC1=CC=C2NC5=CC3=C([N](C)C(=N3)C4CC4)C=C5,XUUDEMQXPKNOSW-UHFFFAOYSA-N
354D78E79449D005_D87E81828DB3E73D_6034_UN,CC1=CC2=C(C=C1)N(C3=C2CNCC3)CCSC4CCCCC4,MFIFVTSCYLRRNL-UHFFFAOYSA-N
359F1E34260DC74F_B9A1940429790DAE_6039_UN,CC1=CC2=C(C(=C1)C)OCC[C@@H]2OCC3=NO[C@@H]4CCC[C@H]34,LNYGHOLHMCCUDY-XOKHGSTOSA-N
3720E1E6A9F11AF7_881209A1D931B77A_6039_UN,CCC3(OCCC2COC1(CCCC1)O2)CCCCC3,WUNJTGQZYUNCMN-UHFFFAOYSA-N
37974D7A750D9A01_ACAB30BDB6620FD1_6041_DP,CN(CC1CNC1)CC2=NN=C(C=C2)NC4C3CC3CCC4,KIFMLYQTZWSZJX-UHFFFAOYSA-N
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rxn:2:105955:115567,COC1COc2ccccc2C1NCCC1CN(C2CCCCC2)CC(C)O1,QZNFRWVIBIDDRR-UHFFFAOYSA-N
rxn:2:105977:74874,CCN1CCCCCC1C1CCCC1NCc1ccc(COC2CCC(C)CC2)cc1,KJQJPSGXWWPKPB-UHFFFAOYSA-N
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rxn:2:106977:120397,COCC1CC(NCc2coc(CN3CCOC4CCCC43)c2)CCO1,BEPHLWHMKBCKGF-UHFFFAOYSA-N
rxn:2:106977:130830,COCC1CC(NC2c3ccccc3OCC2OCC2CCCO2)CCO1,SQZQIRFGNDRYEN-UHFFFAOYSA-N
rxn:2:109704:135742,CN(C)C1CCCN(CCNCC2CCCN2C2CC2)C1,ODNDBDCHBCPDRZ-UHFFFAOYSA-N
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rxn:2:111120:68597,COC1CCC2(CC1)CC(NCc1ccc(CCC3CC3)cc1)CCO2,PXZBCYFPNPCTKC-UHFFFAOYSA-N
rxn:2:114231:132988,CCN1CCCC(Oc2ccc(NC3CCCC(N(C)C)CC3)nn2)C1,ZNAHSJJOJJAWGC-UHFFFAOYSA-N
rxn:2:114647:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCC1CCC2(CCC2)CO1,ZBAOBVOILDLZCC-UHFFFAOYSA-N
rxn:2:115567:130220,COC1COc2ccccc2C1NCC1CCCCC1OCC1CCCCO1,AKWJRCFEIHCWFG-UHFFFAOYSA-N
rxn:2:120016:81324,CCN1CCC(NCc2ccnc(N(C)C3CCCCC3)n2)C(C)(C)C1,AJOPKOWVYLKXIM-UHFFFAOYSA-N
rxn:2:123397:99839,CN(C)c1cc(NC2CCCCC2CN2CCC(N(C)C)CC2)n[nH]1,JBLWPXOPKAWHSL-UHFFFAOYSA-N
rxn:2:129712:135300,COCC1CCC(NCCC2CC2c2ccc3c(c2)OCCCO3)CO1,YLBWQAULXKOHNJ-UHFFFAOYSA-N
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rxn:2:132855:141581,CON1CCC(NCC2CCN(Cc3ccc(C4CC4C)o3)CC2)CC1,LLFPOORKZRGKNS-UHFFFAOYSA-N
rxn:2:136189:78433,CN(C)[C@H]1CC[C@@H](NC2CCC(C)(N3CCC3)CC2)C1,SYMFFNXIGOXVMZ-GMRIPVOYSA-N
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rxn:2:68597:111120,COC1CCC2(CC1)CC(NCc1ccc(CCC3CC3)cc1)CCO2,PXZBCYFPNPCTKC-UHFFFAOYSA-N
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rxn:2:68597:79744,COC1CCC2(CC1)CC(NCC1CC1c1cccc3c1OCO3)CCO2,RKNFEVHQLPYMAW-UHFFFAOYSA-N
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rxn:2:69933:115778,CCC(NCCCC1CCCN(C)CC1)c1cc(OC)c2c(c1)OCO2,IIJYAEKCIHDUEL-UHFFFAOYSA-N
rxn:2:71073:87199,COCOC1CCC(NCCC2(c3ccc4c(c3)OCCCO4)COC2)C1,DXNYFVWTLBPXJB-UHFFFAOYSA-N
rxn:2:71077:129712,COCC1CCC(NCC2CN(C)CCCN2Cc2ccco2)CO1,SLQSKKMLVHHUHC-UHFFFAOYSA-N
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rxn:2:71548:106977,COCC1CC(NCCN2CCC2c2ccc3c(c2)OCCCO3)CCO1,PMJIJCOSMAZZNH-UHFFFAOYSA-N
rxn:2:71548:129712,COCC1CCC(NCCN2CCC2c2ccc3c(c2)OCCCO3)CO1,VCDYJIVPVRWCBO-UHFFFAOYSA-N
rxn:2:71564:67269,COc1ccc2c(c1)OC(C)CC2NCCN(C1CCCCC1)C1CCN(C)C1,PXUGUXPCICXPGJ-UHFFFAOYSA-N
rxn:2:71752:100415,COCC12CC(CNC3COCCc4cc5c(cc43)OCCCO5)(CO1)C2,OXHGEWDRHAMPRZ-UHFFFAOYSA-N
rxn:2:73183:84184,COC1COCCC1NCC1CN(C)CCC(C)N1Cc1ccco1,NVVTUGKUIJKWNI-UHFFFAOYSA-N
rxn:2:73519:136173,Cn1cccc1C(COCC1CCOC1)NCCC1COCCOC1,WIQLYPLIWNHIGM-UHFFFAOYSA-N
rxn:2:76195:105512,CN1CC2CCCC(NCC3CC(F)CN3Cc3ccnn3C)C2C1,MGQNXODRAITQNS-UHFFFAOYSA-N
rxn:2:77381:68597,COC1CCC2(CC1)CC(NCC1CC1c1ccc3c(c1)OCO3)CCO2,IBZNRQJVKZCOMA-UHFFFAOYSA-N
rxn:2:78182:124538,COCC1CCCN1CCNC(c1ccc2c(c1)CC(C)O2)C1CCCCO1,JUAGMTBIJXVWBT-UHFFFAOYSA-N
rxn:2:78433:136189,CN(C)[C@H]1CC[C@@H](NC2CCC(C)(N3CCC3)CC2)C1,SYMFFNXIGOXVMZ-GMRIPVOYSA-N
rxn:2:78433:140601,CN(C)[C@@H]1CC[C@H](NC2CCC(C)(N3CCC3)CC2)C1,SYMFFNXIGOXVMZ-VUROTCPHSA-N
rxn:2:79355:86746,CC12CC1Oc1ccccc1C2NCC1CCC(COC2CCOCC2)O1,PAQJYDBHAULVDF-UHFFFAOYSA-N
rxn:2:79355:94905,CC12CC1Oc1ccccc1C2NCC1CCC(COC2CCCCC2)O1,VJWSOYSGPBODFB-UHFFFAOYSA-N
rxn:2:79355:97442,CC12CC1Oc1ccccc1C2NC1CCOCC1OCC1CCCCO1,MPEUBZXLOVLHIU-UHFFFAOYSA-N
rxn:2:79744:68597,COC1CCC2(CC1)CC(NCC1CC1c1cccc3c1OCO3)CCO2,RKNFEVHQLPYMAW-UHFFFAOYSA-N
rxn:2:81189:106005,CCC(NCC(OC)C1CCCO1)c1cc(OC)c2c(c1OC)OCO2,FZOHYUGWCYDTBF-UHFFFAOYSA-N
rxn:2:81324:120016,CCN1CCC(NCc2ccnc(N(C)C3CCCCC3)n2)C(C)(C)C1,AJOPKOWVYLKXIM-UHFFFAOYSA-N
rxn:2:83848:107592,CN1CCC2CC(Nc3nc(N(C)C4C5CC6CC(C5)CC4C6)no3)CCC2C1,YCDGBFUBWVFNLV-UHFFFAOYSA-N
rxn:2:83848:114038,CN1CC2CC(Nc3nc(N(C)C4C5CC6CC(C5)CC4C6)no3)CC2C1,WLOHTGQHNGZVOI-UHFFFAOYSA-N
rxn:2:84033:130940,COC1COc2c(C)cccc2C1NCc1ccc(CN2CCCC2C2CCCC2)o1,ZGQAGBOSKHLBSV-UHFFFAOYSA-N
rxn:2:84184:73183,COC1COCCC1NCC1CN(C)CCC(C)N1Cc1ccco1,NVVTUGKUIJKWNI-UHFFFAOYSA-N
rxn:2:85086:68597,COC1CCC2(CC1)CC(NCCC1COc3ccccc3O1)CCO2,KHLGERHPECHSAP-UHFFFAOYSA-N
rxn:2:85094:90250,COC1COc2c(C(C)C)cccc2C1NCC1CCC2COCC2O1,SEPJUSAEFHPZMM-UHFFFAOYSA-N
rxn:2:85543:104771,CN(C)C1CC(CNC2CC3CCCN3C(C)(C)C2)C1,BCKGTRZMCOBYLB-UHFFFAOYSA-N
rxn:2:85988:104771,CN(C)[C@@H]1CCCC[C@H]1NC1CC2CCCN2C(C)(C)C1,JWFNICMVFBNPKH-BHUNQDJPSA-N
rxn:2:86650:106977,COCC1CC(NCC2CC2c2cccc(CN3CCCC3)c2)CCO1,ZAXQVVUZTPYKBL-UHFFFAOYSA-N
rxn:2:86746:125290,COc1cccc2c1OCC(OC)C2NCC1CCC(COC2CCOCC2)O1,RVZMYGYPXIEJLI-UHFFFAOYSA-N
rxn:2:86746:79355,CC12CC1Oc1ccccc1C2NCC1CCC(COC2CCOCC2)O1,PAQJYDBHAULVDF-UHFFFAOYSA-N
rxn:2:86839:94009,CC(CCN(C)C1CCN(C)CC1)NCC1C[C@@H]2CC[C@H]2C1,GVZGLGNCZLJWHT-BEEDKBRMSA-N
rxn:2:87199:91487,COCOC1CCCC1NCCC1(c2ccc3c(c2)OCCCO3)COC1,KOWPSHZUDYEFCI-UHFFFAOYSA-N
rxn:2:88970:115778,CCC(NCCN1CCOCC2CCCC21)c1cc(OC)c2c(c1)OCO2,NSBDVQUHLLRXKG-UHFFFAOYSA-N
rxn:2:89597:85094,COC1COc2c(C(C)C)cccc2C1NCC1CCC2COCCC2O1,HWBBUUDHNKOQDD-UHFFFAOYSA-N
rxn:2:90250:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCC1CCC2COCC2O1,RJDMSRVBJZQIAE-UHFFFAOYSA-N
rxn:2:90250:85094,COC1COc2c(C(C)C)cccc2C1NCC1CCC2COCC2O1,SEPJUSAEFHPZMM-UHFFFAOYSA-N
rxn:2:90285:141058,COc1ccc(CN(C)C2CCCC2)cc1NCC1CC(C(C)C)CO1,JYPJMIDLCQHLAB-UHFFFAOYSA-N
rxn:2:91160:105216,CN(C)CCN(C)C1CCC(NCC2CC3CCCN3C2)CC1,YTPUOPABUXAOGR-UHFFFAOYSA-N
rxn:2:91716:127131,CSC1CCCCC1NCCN1CCC[C@H](N(C)C)C1,ROZHBVGWXBNKNU-FHERZECASA-N
rxn:2:94851:140719,CC(C)c1nn(C)c2c1C(NCC1CCN(C)C3CCC13)CCCO2,CZZTVNLUSYOMAJ-UHFFFAOYSA-N
rxn:2:94905:79355,CC12CC1Oc1ccccc1C2NCC1CCC(COC2CCCCC2)O1,VJWSOYSGPBODFB-UHFFFAOYSA-N
rxn:2:94905:96847,COC1COc2ccc(C)cc2C1NCC1CCC(COC2CCCCC2)O1,PHMHCCOYKFENOD-UHFFFAOYSA-N
rxn:2:99839:123397,CN(C)c1cc(NC2CCCCC2CN2CCC(N(C)C)CC2)n[nH]1,JBLWPXOPKAWHSL-UHFFFAOYSA-N
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C6587A070875D791_026A931612865B7E_6026_UN,COC1=C(C=CC(=C1)[S](=O)(=O)NC2=CC(=C(COC)C=C2)OC)Cl,MHFJYEQECIBBJT-UHFFFAOYSA-N
C7EC85E7AAA83F22_04B4BA85D99FBFB1_6041_UN,COC1=C(C=C(C=C1)[N](=O)=O)NCC2=C(CSC)C=C(C=C2)F,KKTJFXFCBUQXAB-UHFFFAOYSA-N
C8C3D8AB3800B0F1_8A9CDAA1D56118EA_6029_UN,N(C1=CC(=CC=C1)C2CCOCC2)[S](C3=CC4=C(C=C3)[NH]C(=C4)C#N)(=O)=O,FQFFMQIZDTVDQH-UHFFFAOYSA-N
CD973C9B44BF1850_A038F450B873CB8A_6026_UN,ClC1=CC2=C(C=C1)C=C(C=C2)[S](=O)(=O)N4CC3=C(C=C(OC)C=C3)C5(C4)CC5,FGVPIWUZJXKUJP-UHFFFAOYSA-N
CE0D15FC35EBBD7F_CC35A7DA251BC09C_6029_UN,N(C1=CN=C(C=C1)OC2CCOC2)[S](C4=C3C=CC=C(C3=CC=C4)C#N)(=O)=O,XEXHWLUSYQHCJP-UHFFFAOYSA-N
CE46D0B2B5DDEC09_7725E1D8973F6DCC_7019_UN,C(C1=CC2=C(C=C1)NC(=O)O2)=CC3=CC=CC(=C3F)C4CC4,NXRBSDCFQWEVRL-UHFFFAOYSA-N
CE51BD200DD8B4B3_E78CEFBEB8D775DB_6041_UN,C1(=CN=C(S1)C2CC2)NC3=CC=C(CO[Si](C)(C)C)C=C3,BIXQEBLFPLSABF-UHFFFAOYSA-N
CE7C8BA502685924_537F6AA1F0836D64_6041_UN,O=[N](=O)C1=CC2=C(C=C1)C=C(C=N2)N[C@H]3CN(C)CC3,CWWCXDSXHBKTQB-LLVKDONJSA-N
CFD270400527A2AF_6349DAC134E9E1BB_6035_UN,COC2(COC1=C(C=C(C)C=C1Br)CC=C)CCCC2,YIXDASRJYBWVDV-UHFFFAOYSA-N
D03E5D85AB65AA75_809EA6DF3D29A909_7022_DP,C1(=C(C=CC(=C1)C2(CC2)C#N)F)N[C@@H]3CNC[C@H]3C4=CC=CC=C4,CFGMZWVSRKZPRF-QFBILLFUSA-N
D2F4A3BF2B31AA4E_778E82D83414C187_6038_DP,N1CC3CC1(CNC(=O)CC2=C(C(=C(C=C2)F)Cl)F)C3,RSXSVCPZPARQQN-UHFFFAOYSA-N
D3CCA0A28AA2A0B0_7C81A89B96189398_6035_DP,N2CC(OC1=C(C=C(C=C1F)C#N)Br)(C2)C3=CC=C(C=C3)Br,MUBXJPHTVXTXEO-UHFFFAOYSA-N
DC5790C2D8B4A9FC_08E8EB9797E2815A_6041_UN,C[S](=O)(=O)OCC1=CC(=C(C=C1)NC3=C2CCCCC2=CC=C3)F,RFMFUFHPLSRTAG-UHFFFAOYSA-N
DD36EE37814F7038_87F918A397F2A179_6029_UN,N(C1=CC(=C(C=C1)F)C2CC2)[S](C3=C(O)C(=CC(=C3)F)F)(=O)=O,LFEWNECVYGYYLM-UHFFFAOYSA-N
DD3EE4AA61BF97DE_3A4C5CB5D7FD1858_6041_UN,FC3=CCCC1=C(C=C(C=C1)NC2=CC(=C(CC)C=C2)[N](=O)=O)C3=O,KHBZMTLAVVHSQL-UHFFFAOYSA-N
DD841D0A7C173B38_FBBB097A537E08DF_6041_UN,C1(=CC2=C(C=C1)NC(=O)N2)NC3=CC(=C(C=C3)F)[S](=O)(=O)N4CCOCC4,GANILYBNBSJODC-UHFFFAOYSA-N
DDBDF90C0467B26B_2AA14C6840F86F57_6034_UN,CC1=CC2=C(C=C1)C(=CN2CCC3=CC(=N[N]3C)Br)C4=CCNCC4,VKDFRLLJZAPVJA-UHFFFAOYSA-N
DDD59DB4D60F3499_368C1C26A67FB3A4_6034_UN,CN1C(=O)N(C2=C1C=C(C=C2)Br)CC3(C)CNC4=C3C=CC=C4,BILKEKXVXLKFNM-UHFFFAOYSA-N
DF48127EEC35AACF_DD1231A910542C76_6029_UN,C1C3C(CN1[S](C2=CC=C(C=C2)CI)(=O)=O)C4OC3C=C4,SOXXLDQEYSOLMW-UHFFFAOYSA-N
DF60E04186EC9090_8040BE55AA985537_6035_UN,O(C1(CNCC1)C2=CC(=CC=C2)F)C3=C(C=CC(=C3)C#N)Br,WEMBINYXMFBCDP-UHFFFAOYSA-N
E08DF3228190E544_78D13818D347B6EB_6039_UN,COC2CC(OCC1=C(C=CC(=C1)OC)OC(F)(F)F)C23CCC3,DEEXLIOJBXSGTD-UHFFFAOYSA-N
E12BB093262AE913_1A21045F38316156_6041_UN,C1(=CC=C(S1)[S](=O)(=O)N2CCOCC2)NC4=CC3=CC=NC(=C3C=C4)N(C)C,MGSAPYDGMYUDHK-UHFFFAOYSA-N
E432A92C47515020_95E155A50FC3055E_7019_UN,C(C1(C[S](=O)(=O)Cl)CCC1)=CC3=C2C=CC=CC2=CC=C3,XRDXOLVMRKLGCJ-UHFFFAOYSA-N
E9E1D2EB757209BA_E2D6A16B72CF0A56_6041_UN,COC1=CC(=CC(=C1)NC2=CC(=CC=C2)CN3CCCCC3)[N](=O)=O,HDIKWZHIGSIZSB-UHFFFAOYSA-N
EA4817F6FB2D011D_817CBF74B35F3DA8_6041_UN,C1(=CC=C(S1)C2(CCC2)C#N)NC3=CC=CC(=C3[N](=O)=O)C,ROOMFLCNIRSGHO-UHFFFAOYSA-N
EC8160B222C7EDE5_C716EF1659F11FCB_6041_UN,O=[N](=O)C2=C(N=C1C=CC=CC1=C2)NC4=CC3=C(CCCN3C)C=C4,QVJCRBUBLDIGBA-UHFFFAOYSA-N
ECED1A23C4BF2B78_4716C074F380B7CB_6029_UN,N(C1=CC(=C(C=C1)F)N2CCOCC2)[S](C3=CC4=C(C=C3)C=C[NH]4)(=O)=O,RHWKSFRKHJQHJM-UHFFFAOYSA-N
ED2A1FA516722136_684E626662BE1E3C_6029_UN,C1C3C(CN1[S](C2=CC(=CC(=C2)CBr)Cl)(=O)=O)C4OC3C=C4,CMMFXXZCIJCAEH-UHFFFAOYSA-N
F070A7E9F3EAFE25_E023C8A1FD408D3B_6041_UN,CC1=C(C=C(C(=C1)[N](=O)=O)NC2=C(C=C(C=C2)C#N)C3CC3)F,DGYPYVPWQIYOTF-UHFFFAOYSA-N
F1D2888FF46BE5CF_4ACDDE0921FCFD83_6041_UN,COC1=CC(=C(C=C1)[N](=O)=O)NC2=CC(=C(C=C2)C3CC3)C,HIAKCGOIDWHFJY-UHFFFAOYSA-N
F55D63F3F24A1916_225D99A6CCCB3827_6041_UN,O=[N](=O)C2=C1N=C(C=CC1=CC(=C2)F)NC4=CC3=C(N(C)CCO3)C=C4,WZOQNAAGFIFNIQ-UHFFFAOYSA-N
F5A6F33D9DDF688B_5C2FD9CCB7B1E2A7_7019_UN,CN1C(=O)OC2=C1C=CC(=C2)C=CC3=CC=CC(=C3F)C4CC4,KBMFWJQQPNBFBW-UHFFFAOYSA-N
F9070D7C4CF9C8ED_7A27636F29032564_6029_DP,N(C1=CC2=C(C=C1)COCC2)[S](C4=CC=C(C3(CNC3)N=[N]#N)C=C4)(=O)=O,QUWBWYXNSHHXFJ-UHFFFAOYSA-N
F9D1FFDC9D3551EE_41ACC5A3369FB50C_6035_UN,O(C1(CNC1)C2=C3C(=CC=C2)C=CC=C3)C4=C(C=C(C=C4Br)Br)C#N,LSYPRMLBHMAWFN-UHFFFAOYSA-N
FA4C116C62C208FB_B957B4B6109046DA_6041_UN,COC1=C(C=CC(=C1)NC2=CC3=C(C=C2)CCCCC3)[N](=O)=O,ZNIRSPWDBDIRBS-UHFFFAOYSA-N
FB3A733B52583A42_BC262772C78DF388_6034_DP,ClC1=CC=C(C=C1)N2C(=O)N(C3=C2N=CC=C3)CC4(CCNCC4)N,SKVTXHKXYMCANJ-UHFFFAOYSA-N
FE28A713F050606A_7F56D0913A67DDEF_6041_UN,O=[N](=O)C1=C(C=CN=C1)NC3=CC2=C(CCN2C)C=C3,SPLKMCYVTJIBRV-UHFFFAOYSA-N
FEC81A6A074036C2_CF68B50B6F9C7573_6026_UN,ClC1=CC2=C(C=C1)C=C(C=C2)[S](=O)(=O)N4CCC(C3=C(OC)C=CC=C3)CCC4,WXILZJGTBCVDHT-UHFFFAOYSA-N
FF4BA0947DA42240_DEB7362184E8ABEA_6041_DP,N5CC1=C(C=C(C=C1)N[C@@H]2CCN(CC)[C@H]2C3=CC(=C(C(=C3)F)F)F)C4(CC4)C5,PHDNZRVASHGNAZ-IRLDBZIGSA-N
rxn:2:102207:84306,COc1cc(OC)c2c(c1)C(NCC1C(C)CCCN1CCN1CCOCC1)CCO2,ADLCQVPSGMPXJO-UHFFFAOYSA-N
rxn:2:102535:117884,CCN1CCCCC1CNC1CCCc2c1cc(C)n2CCN(C)C1CC1,SRULCFVQXTWTFV-UHFFFAOYSA-N
rxn:2:104656:107973,COc1cc2c(cc1OC)C(NCC1(Oc3ccc4c(c3)OCCO4)CC1)CC(C)(C)O2,BHTOWCGFYLTCLL-UHFFFAOYSA-N
rxn:2:107973:140674,COc1cc2c(cc1OC)C(NOCCCc1ccc3c(c1)OCCCO3)CC(C)(C)O2,ZPSSFKCAHNBRKB-UHFFFAOYSA-N
rxn:2:112596:130800,COc1cc2c(c3c1C(NCc1cccc(N4CCOC5CCCC54)n1)CC(C)O3)CCO2,UIUGRIWAJUQMAA-UHFFFAOYSA-N
rxn:2:112596:140325,COc1cc2c(c3c1C(NCc1ccc(COC4CCOCC4)cc1)CC(C)O3)CCO2,UNAPBDPIHSIMHZ-UHFFFAOYSA-N
rxn:2:112615:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCCC1CCc2ccc3c(c21)CCO3,UVXPNVNHLAIHNU-UHFFFAOYSA-N
rxn:2:115103:119024,COc1ccc2c(c1OC)C(NCc1cc(COC3CCCC(C)C3)c(C)o1)CCO2,PREZHCUMAVHJAB-UHFFFAOYSA-N
rxn:2:115103:137444,COc1cc2c(cc1OC)C(NCc1cc(COC3CCCC(C)C3)c(C)o1)CCO2,ZJYZYSOXBOCDBP-UHFFFAOYSA-N
rxn:2:117596:132079,COc1cc2c(cc1C)C(NOC1CCCN(CCC(C)C)C1)CCO2,CEVMJLRSAAZEMG-UHFFFAOYSA-N
rxn:2:119024:115103,COc1ccc2c(c1OC)C(NCc1cc(COC3CCCC(C)C3)c(C)o1)CCO2,PREZHCUMAVHJAB-UHFFFAOYSA-N
rxn:2:123566:82872,CN(Cc1ccc(NC2CCC(OCC3CC3)CC2)nc1)C1CCSC1,QJCOHIJHHLJIBJ-UHFFFAOYSA-N
rxn:2:124789:135458,COc1cc(CCCNC(CN2CCCCCC2)c2ccc3c(c2)CCC3)cc2c1OCO2,WBKDOKLNSNFHEH-UHFFFAOYSA-N
rxn:2:127077:140988,COCC12COC(CNC3CCN(Cc4ccc5c(c4)OCO5)C3)(C1)C2,KGCPGQBHFDXAMT-UHFFFAOYSA-N
rxn:2:127174:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCC1CCN(C2CCC2)CCO1,VTFUHLNJRSCVES-UHFFFAOYSA-N
rxn:2:132833:78092,COc1ccc2c(c1)OCC(OC)C2Nc1cc2c(c(COC3CCCC3)c1)OCOC2,WYJMYQOYKLNGTH-UHFFFAOYSA-N
rxn:2:133745:135458,COCCOc1cc(NC(CN2CCCCCC2)c2ccc3c(c2)CCC3)cc2c1OCO2,LELSYWLLJAXOTH-UHFFFAOYSA-N
rxn:2:133745:161229,COCCOc1cc(NC2c3c(C)ccc(C)c3OCCC2CN2CCCC2)cc2c1OCO2,HBQFTVOAHMZXTD-UHFFFAOYSA-N
rxn:2:134096:168980,COCOc1ccc(C)cc1-c1cccc2c1CCCC2NCC1COC2(CCC2)CO1,OJNWGLZAYSBLMP-UHFFFAOYSA-N
rxn:2:135458:133745,COCCOc1cc(NC(CN2CCCCCC2)c2ccc3c(c2)CCC3)cc2c1OCO2,LELSYWLLJAXOTH-UHFFFAOYSA-N
rxn:2:136408:166208,COc1c2c(c(C(C)NCCCCN3CCCC4CC43)c3c1OCO3)CCN(C)C2,GZMNRLZQTDOBLR-UHFFFAOYSA-N
rxn:2:138382:132673,COC1CCN(CC(NCCCN2CCOCC3CCCC32)c2ccn(C)c2)CC1,PCDQUFDDXWBVIP-UHFFFAOYSA-N
rxn:2:140674:107973,COc1cc2c(cc1OC)C(NOCCCc1ccc3c(c1)OCCCO3)CC(C)(C)O2,ZPSSFKCAHNBRKB-UHFFFAOYSA-N
rxn:2:66674:115778,CCCN1CCCCC1CONC(CC)c1cc(OC)c2c(c1)OCO2,PYFCBHSSAGXWRH-UHFFFAOYSA-N
rxn:2:68646:106701,COc1cc(C)c2c(c1OC)C(NC(CCSC)c1ccc3c(c1)OCCO3)CCCC2,GARUASYQKVJAMX-UHFFFAOYSA-N
rxn:2:68646:72997,COc1cc(C)c2c(c1OC)C(NCCOC(C)c1cc3c(cc1C)OCCO3)CCCC2,KFJVYIOMRHVELO-UHFFFAOYSA-N
rxn:2:68646:74441,COc1cc(C)c2c(c1OC)C(NOCCCc1cc3c(cc1C)OCCO3)CCCC2,KTDCLZDCDDQDDT-UHFFFAOYSA-N
rxn:2:68646:85625,COc1cc(C)c2c(c1OC)C(NOCCC(C)(C)c1ccc3c(c1)OCO3)CCCC2,OVKDRQNXLXQDLL-UHFFFAOYSA-N
rxn:2:69718:107973,COc1cc2c(cc1OC)C(NCc1ccc(COC3CCOCC3)o1)CC(C)(C)O2,HHAHRCGVSDRFHJ-UHFFFAOYSA-N
rxn:2:69718:110248,COc1ccc2c(c1)C(NCc1ccc(COC3CCOCC3)o1)CC1(CCCC1)O2,OIEYGQXZXISINV-UHFFFAOYSA-N
rxn:2:71548:130298,COc1cc2c(cc1OC)C(NCCN1CCC1c1ccc3c(c1)OCCCO3)CC(C)(C)CC2,NNNHJNWRRWDITG-UHFFFAOYSA-N
rxn:2:72997:68646,COc1cc(C)c2c(c1OC)C(NCCOC(C)c1cc3c(cc1C)OCCO3)CCCC2,KFJVYIOMRHVELO-UHFFFAOYSA-N
rxn:2:73183:95482,COC1COCCC1NCCN1CCC(C)c2cc(OC(C)C)ccc21,PGYSDJTZSDECTJ-UHFFFAOYSA-N
rxn:2:74441:68646,COc1cc(C)c2c(c1OC)C(NOCCCc1cc3c(cc1C)OCCO3)CCCC2,KTDCLZDCDDQDDT-UHFFFAOYSA-N
rxn:2:74988:151726,COc1c2c(cc3c1C(CC(C)NCCOC1CCCCCC1)N(C)CC3)OCO2,UNSHKRULEIJAMC-UHFFFAOYSA-N
rxn:2:75678:143651,COCOc1ccc(C)cc1-c1cccc2c1CCC2NCC1CCN(C2COC2)CCO1,UVAOCTHPAHBBME-UHFFFAOYSA-N
rxn:2:75678:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCC1CCN(C2COC2)CCO1,KAZBKGFGCWUKIH-UHFFFAOYSA-N
rxn:2:76218:107164,COc1ccc2c(c1)OC1(CCCCC1)CC2NCc1ccc(COC2CCCCC2)o1,KBFOVHUQLJIFDH-UHFFFAOYSA-N
rxn:2:76218:126348,COc1ccc2c(c1)OC1(CCCC1)CC2NCc1ccc(COC2CCCCC2)o1,BEWMCRGNSUTYLE-UHFFFAOYSA-N
rxn:2:76218:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCc1ccc(COC2CCCCC2)o1,LQHXGGFLSIUWJO-UHFFFAOYSA-N
rxn:2:76532:146194,COc1ccc2c3c(cccc13)OCC2NCCCN1CCC2(CC1)CC(OC)CCO2,QSWBEUJGNCKCOW-UHFFFAOYSA-N
rxn:2:77567:127077,COCC12COC(CNC3c4cccc(C)c4OCCC3CN3CCCC3)(C1)C2,OWKPAKCWFYKBBQ-UHFFFAOYSA-N
rxn:2:77567:133745,COCCOc1cc(NC2c3cccc(C)c3OCCC2CN2CCCC2)cc2c1OCO2,MPEJOGSTOKATSL-UHFFFAOYSA-N
rxn:2:77928:84013,COCOc1cc2c(cc1C(C)NCCCC1CCCCN(C3CSC3)C1)CCO2,DVWBPNHCYVZIAU-UHFFFAOYSA-N
rxn:2:77947:150555,CCCN1CCOc2ccc(CNC3CCCCC3Oc3ccc4c5c(c(=O)oc4c3)CCC5)cc2C1,XHIUHUOBBGACPR-UHFFFAOYSA-N
rxn:2:78092:103518,COc1ccc2c(c1)OCC(OC)C2NCC1(c2ccc3c(c2)OCCO3)CCCCC1,XEKZIFFZENSVGW-UHFFFAOYSA-N
rxn:2:78092:132833,COc1ccc2c(c1)OCC(OC)C2Nc1cc2c(c(COC3CCCC3)c1)OCOC2,WYJMYQOYKLNGTH-UHFFFAOYSA-N
rxn:2:78182:115706,COCC1CCCN1CCNC1CCN(C)C1Cc1cccc2c1OCO2,UAPKBVJKLPTBON-UHFFFAOYSA-N
rxn:2:80796:137001,CCN(CCNC1CCCCc2c(C)ccc(C)c21)C1CCCN(C)C1,BEHQLZLOLZBZEZ-UHFFFAOYSA-N
rxn:2:81278:136895,COc1cc2c(cc1CNC1CCN(CCOC(C)C)CC1)OCCCO2,VQJNYTJTLWPCPH-UHFFFAOYSA-N
rxn:2:82872:123566,CN(Cc1ccc(NC2CCC(OCC3CC3)CC2)nc1)C1CCSC1,QJCOHIJHHLJIBJ-UHFFFAOYSA-N
rxn:2:84013:77928,COCOc1cc2c(cc1C(C)NCCCC1CCCCN(C3CSC3)C1)CCO2,DVWBPNHCYVZIAU-UHFFFAOYSA-N
rxn:2:84044:113250,COc1nc(N2CCCC2)ccc1NC(C)CCCCN1CCCSCC1,FIOJFHUJESNYCC-UHFFFAOYSA-N
rxn:2:84306:102207,COc1cc(OC)c2c(c1)C(NCC1C(C)CCCN1CCN1CCOCC1)CCO2,ADLCQVPSGMPXJO-UHFFFAOYSA-N
rxn:2:84306:137630,COc1cc(OC)c2c(c1)C(NC(COC1CCCC1)c1ccc3c(c1)OCO3)CCO2,HKSGHRBRHLBHSD-UHFFFAOYSA-N
rxn:2:85923:112459,COCOc1ccc2c(c1)COCC2NCC1CCC(Oc2ccc3c(c2)OCO3)CC1,NNUFWLHBYKPYGZ-UHFFFAOYSA-N
rxn:2:86254:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCC1CCCC2(CCCC2)O1,XJEQPLVPCDQZTG-UHFFFAOYSA-N
rxn:2:87687:89983,CCN1CCCCCC1C1CCCCC1NCCCc1ccc([Si](C)(C)C)cc1,JZISXDPPCNDFHN-UHFFFAOYSA-N
rxn:2:91650:100911,CN1CCC(Cn2ccc3c2CCCC3Nc2cc3c(c(OCC4CC4)c2)OCO3)C1,VTQGQWWGYXZSQB-UHFFFAOYSA-N
rxn:2:91771:122871,COCCc1ccc2c(c1)C(NOCC1CCCCN1CC1CCCO1)CO2,IHSVSJJYKCFYDD-UHFFFAOYSA-N
rxn:2:92039:129456,COc1ccc2c(c1)CCN1CCC(NCCC3CC3c3ccc4c(c3)OCCO4)CC21,ZCTGJRYGJVHXLS-UHFFFAOYSA-N
rxn:2:94427:130298,COc1cc2c(cc1OC)C(NCC(C)(F)c1ccc3c(c1)OCCO3)CC(C)(C)CC2,RCHZOSPFHWFCGF-UHFFFAOYSA-N
rxn:2:94905:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCC1CCC(COC2CCCCC2)O1,UHPVWTOSJVSEPG-UHFFFAOYSA-N
rxn:2:98519:125290,COc1cccc2c1OCC(OC)C2NCc1cc(COC2CCCCCC2)c(C)o1,QDMQWKKKUDAXTI-UHFFFAOYSA-N
rxn:2:99700:119388,COc1ccc2c(c1)CC(F)C2NCCC1(N2CCCC2)CCSCC1,NFIJZKXOZWAIOD-UHFFFAOYSA-N
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E94F20CFC2DC0C60_DCFFAE214DD069D5_6038_UN,N(C1=CC2=C(C=C1)C=C(C=C2)[S](=O)(=O)N)C(C3=C(CC)C4=C(S3)C=CC=C4)=O,NESWODCAHLTZQZ-UHFFFAOYSA-N
E982F38C7F3064B4_3D5BA0AD8BC6B7D0_6035_UN,O(C2(CC1CO1)CCCCC2)C4=C3C=C(C=CC3=CC=C4)Br,ISOLDVFFCJQDCV-UHFFFAOYSA-N
EAED8CADD6BCCA67_94BBDDDADC8DF965_6041_UN,COC1=C(C=C(C=C1)[N](=O)=O)NCC3=C(C2=CC=C(CN(C)C)C=C2)C=CC=C3,IUCXLGOTLAODNP-UHFFFAOYSA-N
ED1F2600460BEA21_914D1ABC3C3A29F7_6041_UN,NN4CC1=C(C=C(C=C1)NC2=C3C(=CC=C2)OCO3)C4=O,RFDHHGBYXSUIGZ-UHFFFAOYSA-N
F0F2409F54921236_BF1F47F016F5C662_6039_UN,O(C1CCCOC2=C1C=CC=C2F)CC4=CC(=C3OCOC3=C4)C5CC5,IGTRRVRRCUYROS-UHFFFAOYSA-N
F355EA44ACDD30B1_2913BE985AD85EB7_6041_UN,CCOCC1=C(C=CC(=C1)[N](=O)=O)NC2=CC3=C(C=C2)SC=C3,HASKLFGTWBLKKE-UHFFFAOYSA-N
F3E22027C36DF6A4_5781534426EF0DCB_6026_UN,ClCCCC1=CC=C(C=C1)[S](=O)(=O)NC2=C(C=C(CCC)C=C2)C#N,SQMJRKQONRIWBD-UHFFFAOYSA-N
F52C950969067AAF_8A97315B5063DC9C_7022_UN,C1(=CC=C(O1)C2CC2)NC3=NC(=NC(=N3)Cl)C4CCCCC4,UJTBOVXYPFOGMR-UHFFFAOYSA-N
F657B8FA99415905_C73F3D72228A3DDF_6041_UN,C1(=CC2=C(C=C1)CCC2)NC4=C3C=CC=CC3=C(C=C4)[N](=O)=O,JEUSRUVUSKDSRP-UHFFFAOYSA-N
F920193FA80A4E18_AD87D7F07A31ECBD_6039_UN,O(C1(CCCC1)C2CO2)CC3=CSC(=N3)N(C)C4CC4,LQEQUTINJAQLAN-UHFFFAOYSA-N
FB387676CBEC3F39_5B9C4BED051ADB99_6043_UN,NOCC1=C(C=C(C=C1)F)N[S](C2=C(C=CC(=C2)C(N(C)C)=O)Cl)(=O)=O,WCRPGCLWVSVEOS-UHFFFAOYSA-N
FBFFBDE2C869B03B_63CA15946731080A_7022_UN,C2(=C1OC3=C(C1=CC=C2)C=CC=C3)NC4=NC(=NC(=N4)Cl)C5CCCCC5,PPUVPHPNIRNRHV-UHFFFAOYSA-N
FD65BD3514DC065A_8D488CB318B57EEA_6026_UN,[S](=O)(=O)(C1=CC2=C(C=C1)C=C(N=[N]#N)C=C2)NC3=CC=C(OCCN(C)C)C=C3,FUXXZOYHOSUKNM-UHFFFAOYSA-N
FDA385DDF9BB21A4_4CEABA093E6D595A_7022_UN,C2(=C1C=CC=CC1=CC=C2Cl)NC3=C([N](C)N=C3)C4CC4,NUHYPQOKNDDADI-UHFFFAOYSA-N
FDC31D2B515A1FC2_248004D93853E8BC_6041_UN,NC(=O)NC1=CC(=C(C=C1)NCC2=CC3=C(C=C2)OCC3)F,QNWMUIXVCIBJSH-UHFFFAOYSA-N
FE5BACF16E48E3C5_5382D5AC83695F86_6029_UN,N(CC1=CSC(=N1)C3=CC2=C(C=CC=C2)O3)[S](C4=C(N=CC=C4)C5(CC5)C#N)(=O)=O,FNLHXCRFVUXWDV-UHFFFAOYSA-N
rxn:1:54632:29557,CC12CCCC=C1CCC1C2CCC2(C)C1CCC2(O)c1cn(Cc2cccc(Br)c2)nn1,MFLLULRZLVZACX-UHFFFAOYSA-N
rxn:2:104873:148300,COCC1CCCCN1CCNC(c1ccc2c(c1)COCO2)c1ccc2c(c1)COCO2,PPKXREGYDUGMSV-UHFFFAOYSA-N
rxn:2:108023:154363,COc1ccsc1C(NCC1CCC2(CCOCC2)O1)c1ccc2c(c1)CCCCO2,DEOFTQZKHXDMAV-UHFFFAOYSA-N
rxn:2:108415:121465,COCC(NC(c1ccc2c(c1)OCCO2)C1CCCOC1)c1ccc2c(c1)OCCO2,UKGYLEAAABOSFT-UHFFFAOYSA-N
rxn:2:111195:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NC[C@H]1COc2ncccc2O1,CZYIRCARDKSSEU-WLBKGHODSA-N
rxn:2:112138:137630,COC1CC(C)CCC1NC(COC1CCCC1)c1ccc2c(c1)OCO2,YFSRLRTWUNNRQF-UHFFFAOYSA-N
rxn:2:114423:122103,COC1(CCNC(C)c2cc(C)ccc2OCC2CCOCC2)COC1,IGENPJAJWIAMIZ-UHFFFAOYSA-N
rxn:2:115706:122489,COCc1nc(C2CCCCC2)sc1CNC1CCN(C)C1Cc1cccc2c1OCO2,KNRHVAPSYBBRMZ-UHFFFAOYSA-N
rxn:2:116020:128918,COCC(CC1CCOCC1)NC(c1ccc2c(c1)CCCO2)C1COCCO1,BJOJIBDSUABBNG-UHFFFAOYSA-N
rxn:2:121465:108415,COCC(NC(c1ccc2c(c1)OCCO2)C1CCCOC1)c1ccc2c(c1)OCCO2,UKGYLEAAABOSFT-UHFFFAOYSA-N
rxn:2:122103:114423,COC1(CCNC(C)c2cc(C)ccc2OCC2CCOCC2)COC1,IGENPJAJWIAMIZ-UHFFFAOYSA-N
rxn:2:128293:141059,CN(CCc1ccccn1)CC1CCCC1NCC1CC[Si](C)(C)CC1,LSRWOSUNTANVLY-UHFFFAOYSA-N
rxn:2:128421:160157,COC1CCCC1NC(CCN1CCC(C)CC1)c1ccc2c(c1)OCCO2,OYTWEVWRLUXFGL-UHFFFAOYSA-N
rxn:2:128784:135285,COc1nc(C(C)NCC2(N3CC(C)CC(C)C3)CCN(C)CC2)co1,FOIHMFYIRCXSGE-UHFFFAOYSA-N
rxn:2:138678:104771,CC1CCN(c2nn(C)cc2NC2CC3CCCN3C(C)(C)C2)CC1,ROZCEQHYEOMMHN-UHFFFAOYSA-N
rxn:2:143541:158624,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCc1cc(-c2ccc3c(c2)OCCO3)on1,ZQNPXGIEZSKCLD-UHFFFAOYSA-N
rxn:2:143541:164757,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCc1cnoc1-c1ccc2c(c1)OCCCO2,RMJMGFNROWDZGK-UHFFFAOYSA-N
rxn:2:145555:68597,COC1CCC2(CC1)CC(Nc1ccc3c(c1)nc(C)n3CC1COCCO1)CCO2,YSDXRYBCUBKGAB-UHFFFAOYSA-N
rxn:2:66101:72060,CN1CCC(OCCNC2CCCCC2c2ccc3c(c2)OCCO3)C1,SWKGHDRAFYHXET-UHFFFAOYSA-N
rxn:2:66101:93658,CN1CCC(OCCNC(CN2CCCC2)c2ccc3c(c2)OCO3)C1,CTGOFJDYXRURBK-UHFFFAOYSA-N
rxn:2:66687:98120,COc1ccc2c(c1)OCCN(CCCNC1CC(C)CCc3cc4c(cc31)OCCCO4)C2,QSOYZOXMCYGMPQ-UHFFFAOYSA-N
rxn:2:67307:67296,COc1sc2c(c1CNC(C)c1ccc3c(c1)OCCOCCOCCO3)CCCO2,SEOKNVIJWSRGOC-UHFFFAOYSA-N
rxn:2:67619:111089,CC(C)C1CCN(CCNC2CCCC(CN(C)C)C2)C1,RKJDFTFZYRZAOA-UHFFFAOYSA-N
rxn:2:68415:97324,COCC1COCCC1NC(CN1CCCCC1)c1ccc2c(c1)OCO2,RZNPPGKCAWOVGM-UHFFFAOYSA-N
rxn:2:68597:145555,COC1CCC2(CC1)CC(Nc1ccc3c(c1)nc(C)n3CC1COCCO1)CCO2,YSDXRYBCUBKGAB-UHFFFAOYSA-N
rxn:2:68597:150151,COC1CCC2(CC1)CC(NCc1nn(C)c(-c3ccc4c(c3)OCO4)c1C)CCO2,CNVZDTQHWAIJBM-UHFFFAOYSA-N
rxn:2:69117:140988,CN1CCCC(OCCNC2CCN(Cc3ccc4c(c3)OCO4)C2)C1,ZGSCZLQWACPFGN-UHFFFAOYSA-N
rxn:2:69117:72060,CN1CCCC(OCCNC2CCCCC2c2ccc3c(c2)OCCO3)C1,JQSVLOMNNOVRCA-UHFFFAOYSA-N
rxn:2:69860:108415,COCCC(NC(c1ccc2c(c1)OCCO2)C1CCCOC1)c1ccc2c(c1)OCCO2,JULLHSQMJWGLFV-UHFFFAOYSA-N
rxn:2:69860:68694,COCCC(NC(c1ccc2c(c1)COC2)C1CCCCO1)c1ccc2c(c1)OCCO2,XTAVYXQBNRMIPP-UHFFFAOYSA-N
rxn:2:73364:141702,CCC(N[C@H]1CCCN(CCN(C)C)C1)C1CC(C)C1,DEGREDRILAELCW-PYCMUAIMSA-N
rxn:2:76016:132036,COC1CCCCC1NC(CCN1CCOCC1)c1ccc2c(c1)OCCO2,YQEWBSQYYPPJGS-UHFFFAOYSA-N
rxn:2:76212:125290,CCC(CNC1c2cccc(OC)c2OCC1OC)C1(c2ccc3c(c2)OCO3)COC1,YLZRXOFTMDSRLE-UHFFFAOYSA-N
rxn:2:76229:118324,CN(CCc1ccccn1)CC1CCCCC1NCC1CCC[Si](C)(C)CC1,LYWZZKUWYMUIDK-UHFFFAOYSA-N
rxn:2:76229:128293,CN(CCc1ccccn1)CC1CCCC1NCC1CCC[Si](C)(C)CC1,YHLINBUUCGQNMK-UHFFFAOYSA-N
rxn:2:76294:128918,COCC(CN1CCOCC1)NC(c1ccc2c(c1)CCCO2)C1COCCO1,NRHBQMJMBBQLAO-UHFFFAOYSA-N
rxn:2:77413:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2Nc1nn(C)c2c1COCC2,BOTDVZGOIVMSAX-UHFFFAOYSA-N
rxn:2:77928:86940,COCOc1cc2c(cc1C(C)NC(C)C1(c3ccc4c(c3)OCCO4)COC1)CCO2,MRXGXEHHDSPUIE-UHFFFAOYSA-N
rxn:2:78092:99530,COc1ccc2c(c1)OCC(OC)C2NCC(c1ccc2c(c1)OCCCO2)C1COC1,YGWLSSGXLSSXBH-UHFFFAOYSA-N
rxn:2:78620:104280,COC1(CNC(COCC2CCOC2)c2cccc(C)c2)COCCOC1,HWPUMIAFRWVWDP-UHFFFAOYSA-N
rxn:2:79585:132036,COC1COCCC1NC(CCN1CCOCC1)c1ccc2c(c1)OCCO2,QWPZJJNLIHXYKT-UHFFFAOYSA-N
rxn:2:80263:133317,COCC(CC1CCOCC1)NC(c1ccc2c(c1)CCCO2)C1COCCO1,BJOJIBDSUABBNG-UHFFFAOYSA-N
rxn:2:81189:114423,COC(CNC(C)c1cc(C)ccc1OCC1CCOCC1)C1CCCO1,BXILBKBUADEEBO-UHFFFAOYSA-N
rxn:2:87074:111089,CC1CC(C)CN(CCNC2CCCC(CN(C)C)C2)C1,HOFAVJXKOIVKSM-UHFFFAOYSA-N
rxn:2:93658:100839,COc1cc(C2CC2CNC(CN2CCCC2)c2ccc3c(c2)OCO3)cc2c1OCO2,BULIFMWNBLOPTI-UHFFFAOYSA-N
rxn:2:93658:98390,CN1CCC(OCCNC(CN2CCCC2)c2ccc3c(c2)OCO3)CC1,VYCKAQUNGZWVPB-UHFFFAOYSA-N
rxn:2:97324:133736,COc1ccc(C)c2c1CCOCC2NC(CN1CCCCC1)c1ccc2c(c1)OCO2,KEQOXMNKZOABJP-UHFFFAOYSA-N
rxn:2:97324:68415,COCC1COCCC1NC(CN1CCCCC1)c1ccc2c(c1)OCO2,RZNPPGKCAWOVGM-UHFFFAOYSA-N
rxn:2:99059:128918,COCC(CC1CC1)NC(c1ccc2c(c1)CCCO2)C1COCCO1,IZYSUFGDCGIQCH-UHFFFAOYSA-N
rxn:2:99530:119269,COc1ccc2c(c1)C(NCC(c1ccc3c(c1)OCCCO3)C1COC1)C(OC)CO2,ZYLXKWYOWVNRJP-UHFFFAOYSA-N
03709E35DF5F9033_E2B313461536E9D4_6029_UN,N(C1=C2C(=CC=C1)CCOC2)[S](C4=C3OC=CC3=C(O)C=C4)(=O)=O,IPXXVMKXDCQPNK-UHFFFAOYSA-N
06C93E45431D0FB1_58673A72C10B1F40_6035_UN,CO[C@H]1O[C@@H](CNC1)COC2=CC=C(C=C2)CC3CCCCN3,LKIMVLHDZHTKMW-BEEDKBRMSA-N
09700839EE7BC19A_01F02F339156CD4B_7009_UN,N([S](=O)(=O)C1C[C@@H]2CC[C@H]1C2)C(=O)C3=C(C=CC(=C3F)Br)Cl,NEOJDHXYYFHQBY-IXIJJPBFSA-N
09CC74DF8C00F5C0_A2F13D1E4782CB47_6041_UN,O=[N](=O)C1=C(N=CC(=C1)F)NC2=CC4=C(C=C2)OC3(CCCCC3)O4,AQKNDSBVIJVOCE-UHFFFAOYSA-N
0AA9C783D8818D2C_FA6AE03CDCF19AC9_6034_UN,CC1=C(C=C(C=C1)CC2=CN(C(=N)S2)C[C@]34CNC[C@H]3CN(C)CC4)Cl,DNDSLHQQRGQBNG-JXFKEZNVSA-N
0B6707CDADA95AFA_098CEBA24B024BBE_7019_UN,C(C1=NC(=NO1)CC2CC2)=CC3=C(C=N[N]3C)C4CCC4,YDKNUVLUHRMKOJ-UHFFFAOYSA-N
0BC277F15D6BD88B_EA00EE72F79B70B1_7009_UN,N([S](=O)(=O)C1C[C@@H]2CC[C@H]1C2)C(=O)C3=C(C=CC(=C3F)I)Cl,BLZGIKDQMGOQNO-IXIJJPBFSA-N
0C32C2E535A3C014_E06D450F9B153A65_6038_UN,S(C1=CC2=C(C=C1)OCCCO2)C(=O)C3(CC3)C4=C(C=CC=N4)F,MGCASSJSDYCBJN-UHFFFAOYSA-N
0CCA7A14259C56AA_E913E4BF550DF8EB_6035_UN,C[Si](C)(C)C#CC3(OC1=C(C)C=CC2=C1CCC2)CCOCC3,MWFMFRHWSYEVAW-UHFFFAOYSA-N
0EC5F1A32DA58FC1_C1C7C75F64EEAD10_6034_UN,NC2=C1N(C(C=CC1=CC=C2)=O)CC3=N[NH]C4=C3CNCC4,DBIVIEIQGXNWQE-UHFFFAOYSA-N
10A3B47EEF7D92B0_480E66547E798DF0_6034_DP,CN1CCNCC1C2=NC=C[N]2C[C@@]34CCCN[C@H]3CCCC4,GTQCOYTZLJRMCU-BSRYDQRCSA-N
147776E54B28AB05_E59CF97B975C5B0B_6031_UN,O(C(=O)C1(CNC1)CC=C)CC2=C(N(C)C)C=CC=C2Cl,HVNQTUTWDYOCQZ-UHFFFAOYSA-N
14C387C4FB000CE6_EBF5C07DBE8307C8_6034_UN,CC3=NC2=C([C@H]1CCCN[C@H]1CC2)N3CC4CC5CCC4N(C)C5,DWZWXUPLNDOKGG-IOAIVIQVSA-N
15504CD4419B77E2_BFDAAB92AD859FEF_6038_DP,N4C[C@@H](OC(=O)CC1=CC2=C(C=C1)OC3=C2C=CC=C3)CO4,UVADSDGUUNMGOP-GFCCVEGCSA-N
16FDDEC85D5B9B56_CF6AEECA91C09356_6038_UN,N(C2=C1C3CCC(C1=CC=C2)O3)C(=O)C4=CC(=C(Cl)S4)Br,FSRTWOOKITUEQE-UHFFFAOYSA-N
1897AED1C51230A2_950D840C6BE782F0_6039_UN,COCC4(COCC1CC2(CO1)CCOCC2)CC3OC3C4,BYMORJDEJQSZEI-UHFFFAOYSA-N
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19346CC6A2E6A569_6A156BCC36D1A015_6041_UN,C1(=CN=C(S1)C2OCCO2)NC3=C(C4=C(C=C3)SC=N4)[N](=O)=O,QHULCWFQKIFJIX-UHFFFAOYSA-N
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1DCC6D3B5B310EB4_9C09367E94E9FE04_2238_UN,CN1C5=C4CC(C1)NC2(C(NC3=C([N](=O)=O)C=C(C=C23)F)=O)C4=CC=C5,KYLADJABEXZYEB-UHFFFAOYSA-N
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1FE099869AD0F153_47F854EF3503812D_6041_UN,O=[N](=O)C1=C(C=C(C=N1)F)NC2=CC4=C(C=C2)OC3(CCCCC3)O4,SBFQBVBWFRCISO-UHFFFAOYSA-N
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2DCA1152499587F3_09693F0F89E456AC_6035_UN,COC3CC(OC2=C1C=CC=CC1=CC=C2Br)C34CCC4,JDXSYJFJUINHNP-UHFFFAOYSA-N
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4527AFDD1CF68707_0EB32811A3A8435D_6038_UN,N(C2=C1C3CCC(C1=CC=C2)O3)C(C4=C(SC)C=CC=C4F)=O,MCZKXSIVQZWDSI-UHFFFAOYSA-N
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ED2D536A76B65170_9CE47CC242A6F23A_6026_UN,FC(F)C1=C(C=CC(=C1)[S](=O)(=O)NCC2=C(C=CC(=C2)OC)OC)F,TXEXARSATHBNLC-UHFFFAOYSA-N
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EE7AF4D904B07140_E75F054D45FE8E4F_2238_UN,CC45NC1(C(NC2=C(C=C([N](=O)=O)C=C12)F)=O)C3=CC=CC(=C3C4)CC5,CCTGWTOQYHENCU-UHFFFAOYSA-N
F0A31701184F7AAB_63F91F0FFBD9A6C2_7009_UN,N([S](=O)(=O)C1C[C@@H]2CC[C@H]1C2)C(=O)C3=C(C(=CC=C3F)I)Cl,ABLSAGUFNPZPNT-IXIJJPBFSA-N
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F433E10B6C234D4C_CE6412C177BF793F_6035_UN,O([C@H]1[C@@H](CNC1)C2=CC=CC=C2)C3=C(N)C=CC(=N3)Br,BZUXORUXAPTSGH-WCQYABFASA-N
F4A49A40413419DC_7410E27D87C96BE9_6039_UN,COCCC4(COCC2COC1(CCCCC1)O2)CC3OC3C4,CJPJUAXKKGOIAK-UHFFFAOYSA-N
F4D6E77E54B9B240_1781F2AF6D6B681C_6038_UN,N(C2=C1C3CCC(C1=CC=C2)O3)C(CN4C5=C(N(C)CC4)C=C(C=C5)F)=O,HIAXFRLDJXNWFH-UHFFFAOYSA-N
F535C8B243608F01_6189B5CD79C7EA80_6038_UN,O(C1=CC2=C(C=C1)OCC2)C(C4=CC3=C(C=C[N]3C)[NH]4)=O,WUOBQDGNBRASRU-UHFFFAOYSA-N
F54D336F306645A4_CC684466BA2B15E3_6038_UN,N(C2=C1C3CCC(C1=CC=C2)O3)C(C4=C(CC)C=CC(=C4)F)=O,JQNRWPFWMHPNDC-UHFFFAOYSA-N
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F860B27ECBB7426E_2237C146AD1C645F_2238_UN,N2C5CCOC1=C(C(=CC=C1)C23C(NC4=C([N](=O)=O)C=C(C=C34)F)=O)C5,YRHCFEBAFZOOAL-UHFFFAOYSA-N
F8678C0588B8F667_E73DE593729D1E90_6041_UN,C1(=C[NH]C(=N1)C2CC2)NCC3=C(C=N[N]3C)C4CCC4,YJKZPRAQNPGFQN-UHFFFAOYSA-N
F92496D0B8C2DB3E_E0877CB7E2FD4C14_6035_UN,COC3CC(OC1=C(C=C(C=C1)C2CC2)Cl)C34CCC4,RODSJNIXDOFUDG-UHFFFAOYSA-N
FA85AA473B75B224_FE8BBB3B7B4EC5DF_6026_UN,CCOC1=C(C=C(C=C1)[S](=O)(=O)NC2=C(OC)C=C(C=C2[N](=O)=O)Br)C3=CC=CC=C3,GINNEXHJTPCTLH-UHFFFAOYSA-N
FA9FEBA54BDCF287_A6941138740FE4DB_6026_UN,CC1=C(C(=CC=C1)[S](=O)(=O)N2C3CCC2CC(=C)C3)F,PPMFKBBFAJDDEE-UHFFFAOYSA-N
FD6AB503DFED88C6_48485D3D006353FF_6038_UN,N(C2=C1C3CCC(C1=CC=C2)O3)C(C4=CC(=C(C=C4F)F)C)=O,BVDUWSWDLXVQBT-UHFFFAOYSA-N
FE840F6BF5D5D98B_5477D810EE615C7C_7009_UN,N([S](=O)(=O)C1C[C@@H]2CC[C@H]1C2)C(=O)C3=C(C(=CC=C3Cl)Cl)Cl,JVLKITCQKHASFR-IXIJJPBFSA-N
rxn:2:102597:116764,CN(C)[C@@H]1CCCC[C@@H]1NC1CCN2C(CCC2(C)C)C1,WCRCIFFIWDEXTI-SJJHQCBESA-N
rxn:2:103053:86839,CC(CCN(C)C1CCN(C)CC1)NC1CC[C@@H]2CC[C@H]12,DGPJMVJLIYPPIF-FYRJDAGRSA-N
rxn:2:103947:128428,CN1C[C@@H]2OCC(NC3CC[C@H]4CC[C@@H]3N4C)CO[C@H]2C1,OMPXCZXRNBSWKF-AOWBMEDYSA-N
rxn:2:104771:117286,CN(C)C1(CCNC2CC3CCCN3C(C)(C)C2)CCCC1,VNDJIOYZFJUASE-UHFFFAOYSA-N
rxn:2:104771:131088,CN(C)C1CCN(C2CCC(CCNC3CC4CCCN4C(C)(C)C3)C2)C1,QRAZZZTYGNEOOT-UHFFFAOYSA-N
rxn:2:104771:140793,CN1CCCC(CN(C)CCNC2CC3CCCN3C(C)(C)C2)C1,LUCVGLLABLAUCI-UHFFFAOYSA-N
rxn:2:104940:115021,Cc1cc(N(C)C)ccc1CC(C)NC1CCCCCCCCCCCC[C@H]2C[C@H]12,XYPVRWNIGKJNSH-VSVRDPKGSA-N
rxn:2:106446:130782,COc1ccc2c(c1)OC(C1CC1)CC2NCCC1COC2(CCC2)CO1,YSNJSQSAHYWDHE-UHFFFAOYSA-N
rxn:2:107199:79084,CC1CC2C(CC1NC1COCC1N(C)C)[C@H]1CC[C@@H]2C1,IMMUBMPLVUCTDB-APGDEYFDSA-N
rxn:2:107892:104771,CN(C)C[C@H]1CCC[C@@H](NC2CC3CCCN3C(C)(C)C2)C1,GAIPTFBPYSCNES-KNXWPPODSA-N
rxn:2:109635:113704,CN(C)CC#CCNC1CCN(C)C2(CCCCC2)C1,GHDRCHMNKTWHDS-UHFFFAOYSA-N
rxn:2:110292:123182,CCC(CN(C)C1CCCN(C)C1)N[C@H]1CC[C@H]2CCN(C)C[C@H]21,XRHFRICGOPWHAL-KUZRIEKOSA-N
rxn:2:111744:138760,CC(C)CN1CCCC(N[C@H]2[C@@H]3C[C@H]2CN(C)C3)CC1,ZCCCWIKCAURNAG-DRQBJCJOSA-N
rxn:2:113704:109635,CN(C)CC#CCNC1CCN(C)C2(CCCCC2)C1,GHDRCHMNKTWHDS-UHFFFAOYSA-N
rxn:2:114256:139821,CN(C)CCNC1CCCCC1CN1CCOC2CCCC21,ZFNBHBKONULAKW-UHFFFAOYSA-N
rxn:2:114256:94795,CN(C)CCNC1CCCC1CN1CCOC2CCCCC21,XWXMVLGVBHLEGV-UHFFFAOYSA-N
rxn:2:117286:104771,CN(C)C1(CCNC2CC3CCCN3C(C)(C)C2)CCCC1,VNDJIOYZFJUASE-UHFFFAOYSA-N
rxn:2:119680:134591,CCC1CCCN(C(C)(C)CNC2CC(C)N(C)C(C)C2)C1,ZPXAFFWQOHDKLG-UHFFFAOYSA-N
rxn:2:120172:140749,Cc1cc(C)c2c(c1)CC(C)C2NCCC1CCCN(C)C2CCCCC12,OOPKUSOEDYFQTQ-UHFFFAOYSA-N
rxn:2:123182:110292,CCC(CN(C)C1CCCN(C)C1)N[C@H]1CC[C@H]2CCN(C)C[C@H]21,XRHFRICGOPWHAL-KUZRIEKOSA-N
rxn:2:123787:131521,CC1CN(CCNC2COC3(CCCC3)C2)CC(C)N1C,LKMHSZFRPUOTQB-UHFFFAOYSA-N
rxn:2:127131:128155,CN1C2CCC(NCCN3CCC[C@H](N(C)C)C3)CC1CC2,ZMJGHFXMVYWWBE-HLYMMOCJSA-N
rxn:2:127174:73375,COc1ccccc1CCC(NCC1CCN(C2CCC2)CCO1)C1CC1,MWJFZKAPCWBFSI-UHFFFAOYSA-N
rxn:2:128155:133774,CN1C2CCC(Nc3nnc(C45CC6CC(CC(C6)C4)C5)[nH]3)CC1CC2,MLYNNCLFEDLFCQ-UHFFFAOYSA-N
rxn:2:128428:103947,CN1C[C@@H]2OCC(NC3CC[C@H]4CC[C@@H]3N4C)CO[C@H]2C1,OMPXCZXRNBSWKF-AOWBMEDYSA-N
rxn:2:131521:123787,CC1CN(CCNC2COC3(CCCC3)C2)CC(C)N1C,LKMHSZFRPUOTQB-UHFFFAOYSA-N
rxn:2:131521:68991,CC1CN(CCNC2CCOC3(CCC3)C2)CC(C)N1C,WHAPMFCIFDYMES-UHFFFAOYSA-N
rxn:2:131521:99409,CC1CN(CCNC2COC3CCCOC3C2)CC(C)N1C,PZQHYHGCXODVSJ-UHFFFAOYSA-N
rxn:2:133016:132245,CC(CCN(C)CC1CC1)N[C@H]1CCCN2CCC[C@@H]12,ZJHJGGNEBVTOLK-HGVHAKBWSA-N
rxn:2:140719:151726,COc1c2c(cc3c1C(CC(C)NCC1CCN(C)C4CCC14)N(C)CC3)OCO2,VBFHLLCDNZHEPA-UHFFFAOYSA-N
rxn:2:140749:120172,Cc1cc(C)c2c(c1)CC(C)C2NCCC1CCCN(C)C2CCCCC12,OOPKUSOEDYFQTQ-UHFFFAOYSA-N
rxn:2:144402:140749,Cc1ccc2c(c1)c1c(n2C)C(NCCC2CCCN(C)C3CCCCC23)CCC1,VVVRRPFDCUAFKY-UHFFFAOYSA-N
rxn:2:168836:69184,Cn1c(=O)oc2cc(C3(CNC4CC([Si](C)(C)C)C45CCC5)CCCC3)ccc21,SVKLYNDBDQCOLW-UHFFFAOYSA-N
rxn:2:67418:89426,CN(C)C(C1CCCCC1)C(C)(C)NC1CCC[C@H]2C[C@@H]12,FWJNNQGSDJTXSN-KNXWPPODSA-N
rxn:2:67518:84473,COc1cc(C2CC2CCNC2CCOC3(CCCCC3)C2)cc2c1OCO2,IWYHLUGEBBUAAV-UHFFFAOYSA-N
rxn:2:68295:140749,Cc1cc(C)c2c(c1)OC(C)C2NCCC1CCCN(C)C2CCCCC12,KVRRKXQVYKPLSI-UHFFFAOYSA-N
rxn:2:68991:131521,CC1CN(CCNC2CCOC3(CCC3)C2)CC(C)N1C,WHAPMFCIFDYMES-UHFFFAOYSA-N
rxn:2:69184:168836,Cn1c(=O)oc2cc(C3(CNC4CC([Si](C)(C)C)C45CCC5)CCCC3)ccc21,SVKLYNDBDQCOLW-UHFFFAOYSA-N
rxn:2:69184:93924,COc1cc(O[C@H]2CCOC2)ccc1NC1CC([Si](C)(C)C)C12CCC2,JVJSJGNIMYFTLV-DZIBYMRMSA-N
rxn:2:70719:103657,CC1COCCN1CCCNC1CCC12CCN(C)CC2,NCKJKAFOIACDMI-UHFFFAOYSA-N
rxn:2:73364:141281,CN(C)CCN1CCC[C@H](NC2CCCN3CCCC23)C1,XEZUGJQOADITJL-GTPINHCMSA-N
rxn:2:75001:103728,Cc1c(C2CC2)nn(C2CCCCN2C)c1NC1CC2CC1N(C)C2,AEWIVHVQDFGVKN-UHFFFAOYSA-N
rxn:2:75785:85147,CC(CCN(C)C1CCN(C)C1)NC1CC[C@@H]2CCC[C@H]12,WNYXPPZCNIFDTM-ZZEXBNFBSA-N
rxn:2:75954:79590,CC(C)N(C)CCNC1CCCCCN2CCCCC12,YULZDIPGXDNMEU-UHFFFAOYSA-N
rxn:2:76532:120184,COCc1cccc(OC)c1C(C)NCCCN1CCC2(CC1)CC(OC)CCO2,JYAOZKAKRABTOU-UHFFFAOYSA-N
rxn:2:78001:155916,Cc1ccc2c(c1)C(NCc1c(C)c3cc4c(cc3n(C)c1=O)OCO4)C(CN1CCCCC1)CCO2,LRQNIGFVJRSGKP-UHFFFAOYSA-N
rxn:2:78585:91160,CN(C)CCN(C)C1CCC(N[C@@H]2CCCN3CCC[C@@H]23)CC1,WWMNWSCNXCUKGP-GMNCBBECSA-N
rxn:2:79084:107199,CC1CC2C(CC1NC1COCC1N(C)C)[C@H]1CC[C@@H]2C1,IMMUBMPLVUCTDB-APGDEYFDSA-N
rxn:2:79084:85988,CC1CC2C(CC1N[C@@H]1CCCC[C@H]1N(C)C)[C@H]1CC[C@@H]2C1,QLOAOZYZAAFJKK-VQGJEYQFSA-N
rxn:2:79534:75001,Cc1c(C2CCC2)nn(C2CCCCN2C)c1NC1CC2CC1N(C)C2,DGFGKKHVUXUMAS-UHFFFAOYSA-N
rxn:2:79656:115897,Cc1nc(N(C)C2CCC(C)CC2)c(NC2CCCC3ON(C)C(c4ccccc4)C23)[nH]1,GJAMTOCAANWEHU-UHFFFAOYSA-N
rxn:2:80967:101737,COc1ccc2c(c1)OCCCCC2NCC1CCC(CN2CCOC3CCCC32)O1,FGSCTYLIDSHAPL-UHFFFAOYSA-N
rxn:2:80967:106446,COc1ccc2c(c1)OC(C1CC1)CC2NCC1CCC(CN2CCOC3CCCC32)O1,VDROCQVBQDLMRM-UHFFFAOYSA-N
rxn:2:80967:112262,COc1cc(C)cc2c1OCC2NCC1CCC(CN2CCOC3CCCC32)O1,AJLSWCBJXOEXFS-UHFFFAOYSA-N
rxn:2:80967:117300,COc1cccc2c1OCCCC2NCC1CCC(CN2CCOC3CCCC32)O1,MGHHLZWRURXQQN-UHFFFAOYSA-N
rxn:2:80967:122857,COc1cc(C)cc2c1OCCC2NCC1CCC(CN2CCOC3CCCC32)O1,FLGWKCYCXUREEI-UHFFFAOYSA-N
rxn:2:80967:132767,COc1cc(C)cc2c1OCCCC2NCC1CCC(CN2CCOC3CCCC32)O1,HITMUAOPFYVERC-UHFFFAOYSA-N
rxn:2:80967:146194,COc1ccc2c3c(cccc13)OCC2NCC1CCC(CN2CCOC3CCCC32)O1,FMSJBTJQUWDLRJ-UHFFFAOYSA-N
rxn:2:81443:104771,CN(C)C1(CCNC2CC3CCCN3C(C)(C)C2)CC1,OTCPOYAJAWAEQK-UHFFFAOYSA-N
rxn:2:82008:94145,Cc1cccc(OC2CCCCC2NC[C@@H]2CCCC[C@@H]2N(C)C)c1C,SHPOCOMJWDFMIT-PFRVIBKBSA-N
rxn:2:83292:125879,CCC(N[C@@H]1CCCC[C@@H]1N(C)C)C1CC2CCC1C2,MZPUQMGEOFOKTC-XJBJOTEJSA-N
rxn:2:83848:89363,CN1CC2(CC(Nc3nc(N(C)C4C5CC6CC(C5)CC4C6)no3)C2)C1,KGMAQMHMJQVADF-UHFFFAOYSA-N
rxn:2:84141:114038,CN1CC2CC(N[C@@]34C[C@@H]5C[C@@H](C[C@@H](C5)O3)C4)CC2C1,SQMRRWNQLOOTFO-VEZMGQMZSA-N
rxn:2:84473:67518,COc1cc(C2CC2CCNC2CCOC3(CCCCC3)C2)cc2c1OCO2,IWYHLUGEBBUAAV-UHFFFAOYSA-N
rxn:2:85147:129328,CC(CCN(C)C1CCN(C)C1)NC1C[C@@H]2CC[C@H]2C1,BAWHPDQLCMERDN-GWUWNPHMSA-N
rxn:2:85147:75785,CC(CCN(C)C1CCN(C)C1)NC1CC[C@@H]2CCC[C@H]12,WNYXPPZCNIFDTM-ZZEXBNFBSA-N
rxn:2:85659:104771,CN(C)CCC1(NC2CC3CCCN3C(C)(C)C2)CC1,RFVGJFKMBSVKJU-UHFFFAOYSA-N
rxn:2:85988:79084,CC1CC2C(CC1N[C@@H]1CCCC[C@H]1N(C)C)[C@H]1CC[C@@H]2C1,QLOAOZYZAAFJKK-VQGJEYQFSA-N
rxn:2:86839:103053,CC(CCN(C)C1CCN(C)CC1)NC1CC[C@@H]2CC[C@H]12,DGPJMVJLIYPPIF-FYRJDAGRSA-N
rxn:2:86839:140150,CC(CCN(C)C1CCN(C)CC1)N[C@@H]1CC[C@H]2CCN(C)C[C@H]21,ZJCQDMFYWBBDLF-KSRCZVEISA-N
rxn:2:86839:96410,CC(CCN(C)C1CCN(C)CC1)N[C@H]1[C@@H]2CCCC[C@@H]21,NVQMEOQGTKPJQW-ZNTGEFMVSA-N
rxn:2:89426:113464,CN(C)C(C1CCCCC1)C(C)(C)NC1C[C@@H]2CCCC[C@H]12,ROSRWELUEXVQHO-YXWAVELNSA-N
rxn:2:90523:140749,Cc1ccc2c(c1C)OC(C)CC2NCCC1CCCN(C)C2CCCCC12,ZRQPXHZEXIXFIO-UHFFFAOYSA-N
rxn:2:94795:114256,CN(C)CCNC1CCCC1CN1CCOC2CCCCC21,XWXMVLGVBHLEGV-UHFFFAOYSA-N
rxn:2:97141:104771,CN(C)C1(CNC2CC3CCCN3C(C)(C)C2)CCCC1,DULJRZMXUGNHIK-UHFFFAOYSA-N
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rxn:2:100839:114942,COc1cc(C2CC2CNC2CCN(CC3CC3)CC2)cc2c1OCO2,XCIGWAYJGGCKGG-UHFFFAOYSA-N
rxn:2:100839:125018,COc1cc(C2CC2CNC(C)CCN2CCCCC2)cc2c1OCO2,KJSGXCPUCBOTHO-UHFFFAOYSA-N
rxn:2:100839:133891,COc1cc(C2CC2CNC2CCC(N3CCCOCC3)CC2)cc2c1OCO2,KNMCROKZWWDTTP-UHFFFAOYSA-N
rxn:2:100839:140022,COc1cc(C2CC2CNC2CC(CN3CCOCC3)C2)cc2c1OCO2,RCKLLGZOHZYNTC-UHFFFAOYSA-N
rxn:2:100839:72101,COc1cc(C2CC2CNC2CCC(OC3CC3)CC2)cc2c1OCO2,BJEBNVONSIODDS-UHFFFAOYSA-N
rxn:2:100839:80951,COc1cc(C2CC2CNC2CCCC(OC3CC3)C2)cc2c1OCO2,RZWNZGURXKXACM-UHFFFAOYSA-N
rxn:2:105408:100839,COc1cc(C2CC2CNC(C)CCCN2CCCCCC2)cc2c1OCO2,YTELOQQNJMQYFJ-UHFFFAOYSA-N
rxn:2:109156:73773,COc1c(C(NCCOC2CCCCC2)C(C)C)ccc2c1COCO2,NHYQVNCNKAZLFZ-UHFFFAOYSA-N
rxn:2:110217:118220,COc1cc2c(cc1CNC1CCC(C)(N3CCOCC3)CC1)OCO2,ZQNFBQCRRMMPMH-UHFFFAOYSA-N
rxn:2:112596:121546,COc1cc2c(c3c1C(NCC1(COC4CCCC4)CC1)CC(C)O3)CCO2,HYVSVDHTXRDONA-UHFFFAOYSA-N
rxn:2:112596:126391,COc1cc2c(c3c1C(NCC1(COC4CCC4)CC1)CC(C)O3)CCO2,KSAPOOBZHPQTCQ-UHFFFAOYSA-N
rxn:2:121546:112596,COc1cc2c(c3c1C(NCC1(COC4CCCC4)CC1)CC(C)O3)CCO2,HYVSVDHTXRDONA-UHFFFAOYSA-N
rxn:2:123814:141509,CCOC1COCCC1NCc1cccc(C2(C3CCCCC3)COC2)c1,YXNUSNLKIPMBJL-UHFFFAOYSA-N
rxn:2:124093:163274,COCOc1ccc(C)cc1-c1ccc2c(c1)CCC(NCC1CN3CCCCC3CO1)C2,SNWZZLIYZSMBCZ-UHFFFAOYSA-N
rxn:2:126391:112596,COc1cc2c(c3c1C(NCC1(COC4CCC4)CC1)CC(C)O3)CCO2,KSAPOOBZHPQTCQ-UHFFFAOYSA-N
rxn:2:130623:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2Nc1cc(C2CC23CC3)no1,SRJRIRFFAUSSDQ-UHFFFAOYSA-N
rxn:2:137422:69268,COc1cc2c(c3c1C(NCCC(c1ccc4c(c1)OCO4)C1CCCC1)C[C@@H](C)O3)CCO2,FEOZNYUGWHHZFG-FEPNQTLGSA-N
rxn:2:141632:91894,COc1cc(C(C)NCC2(N3CCOCC3)CCSC2)cc2c1OCO2,PSBSHXNBMZFRTH-UHFFFAOYSA-N
rxn:2:67061:112596,COc1cc2c(c3c1C(NCC1CCC(c4ccc5c(c4)OCCO5)C1)CC(C)O3)CCO2,OFOCUWHHGZKLKW-UHFFFAOYSA-N
rxn:2:67307:124940,COc1sc2c(c1CNC1CCN(C(C)C)C(c3ccc4c(c3)OCO4)C1)CCCO2,NJWJELKQSGYXMU-UHFFFAOYSA-N
rxn:2:67481:139365,COc1cc([C@@H](CC2CC2)NC2CCN3CCOCC3C2)cc2c1OCO2,PMSPIONUQIMISV-DAWZGUTISA-N
rxn:2:67969:71859,COC(CNC1CC(CN2CCCCC2)C1)c1ccc2c(c1)OCCO2,NWEUVGSWEONLME-UHFFFAOYSA-N
rxn:2:69268:135525,COc1cc2c(c3c1C(NCC1(c4ccc5c(c4)OCO5)CCCC1)C[C@@H](C)O3)CCO2,BTCYLPFIZGARJU-VTBWFHPJSA-N
rxn:2:69268:137422,COc1cc2c(c3c1C(NCCC(c1ccc4c(c1)OCO4)C1CCCC1)C[C@@H](C)O3)CCO2,FEOZNYUGWHHZFG-FEPNQTLGSA-N
rxn:2:69268:91863,COc1cc2c(c3c1C(NCC1(c4ccc5c(c4)OCO5)CCCC1C)C[C@@H](C)O3)CCO2,YIMHPMHAVFXZOJ-ZAIPPVSMSA-N
rxn:2:69268:99530,COc1cc2c(c3c1C(NCC(c1ccc4c(c1)OCCCO4)C1COC1)C[C@@H](C)O3)CCO2,UMBDRWFRTGOEGA-YMTQGWHGSA-N
rxn:2:69833:123333,COC(CNC1CCOC(c2ccc3c(c2)OCO3)C1)(C1CC1)C1CC1,DAGGRFONROTINY-UHFFFAOYSA-N
rxn:2:70056:94457,COCC(C)(CNC1CCCCC1OC1CC1)c1ccc2c(c1)OCCO2,KPZDOIXPUXZPSL-UHFFFAOYSA-N
rxn:2:71548:110248,COc1ccc2c(c1)C(NCCN1CCC1c1ccc3c(c1)OCCCO3)CC1(CCCC1)O2,IXPFBLOEVMEEQD-UHFFFAOYSA-N
rxn:2:71667:91487,COCOC1CCCC1NCC1(Cc2cc3c(cc2C)OCO3)COC1,MAWLMZYHSJNDTI-UHFFFAOYSA-N
rxn:2:72101:100839,COc1cc(C2CC2CNC2CCC(OC3CC3)CC2)cc2c1OCO2,BJEBNVONSIODDS-UHFFFAOYSA-N
rxn:2:73773:109156,COc1c(C(NCCOC2CCCCC2)C(C)C)ccc2c1COCO2,NHYQVNCNKAZLFZ-UHFFFAOYSA-N
rxn:2:73789:77936,COc1cccc2c1C(NCC1(CN3CCOC4CCCC43)CCOC1)CCO2,OZYMTZOVUKDOPY-UHFFFAOYSA-N
rxn:2:74551:73789,COc1cccc2c1C(NCC1(CN3CCOC4CCCC43)CCOC1)CO2,JJIXUJBRUFRXQQ-UHFFFAOYSA-N
rxn:2:75761:91894,COc1cc(C(C)NCC2CCCCC2OC2CCCC2)cc2c1OCO2,UIPCNUCELLZSAL-UHFFFAOYSA-N
rxn:2:77346:93658,COc1ccc2c(c1)C(NC(CN1CCCC1)c1ccc3c(c1)OCO3)CC1(CCC1)O2,DSCFTEPJAMPOGA-UHFFFAOYSA-N
rxn:2:80951:100839,COc1cc(C2CC2CNC2CCCC(OC3CC3)C2)cc2c1OCO2,RZWNZGURXKXACM-UHFFFAOYSA-N
rxn:2:84473:104810,COc1cc(C2CC2CCNC2CCN(CC3CC3)CC2C)cc2c1OCO2,OSRSKLXOCXQNAN-UHFFFAOYSA-N
rxn:2:84473:125018,COc1cc(C2CC2CCNC(C)CCN2CCCCC2)cc2c1OCO2,CVTCXDXHUPJCEE-UHFFFAOYSA-N
rxn:2:84473:125460,COc1cc(C2CC2CCNC2CCCN(C(C)C)CC2)cc2c1OCO2,RLWJAROQVSMBLQ-UHFFFAOYSA-N
rxn:2:84473:89326,COc1cc(C2CC2CCNC(C)CCN2CCCCCC2)cc2c1OCO2,SPGIJZKILSMDBL-UHFFFAOYSA-N
rxn:2:84473:97618,COc1cc(C2CC2CCNCC2CCCCN2C(C)C)cc2c1OCO2,GEIUOFZJCJBOTC-UHFFFAOYSA-N
rxn:2:85263:112596,COc1cc2c(c3c1C(NCC1(CC4CC4)CCOCC1)CC(C)O3)CCO2,NWLGTWOEAITQRN-UHFFFAOYSA-N
rxn:2:86940:112596,COc1cc2c(c3c1C(NC(C)C1(c4ccc5c(c4)OCCO5)COC1)CC(C)O3)CCO2,XCMKKYDLPCCSGJ-UHFFFAOYSA-N
rxn:2:87315:84473,COc1cc(C2CC2CCNC2CCCCC2OC(C)C)cc2c1OCO2,DXHSDJQBCLTOFJ-UHFFFAOYSA-N
rxn:2:88277:112596,COc1cc2c(c3c1C(NCc1ccc4c(c1)CN(C1CC1)CCO4)CC(C)O3)CCO2,ZETFOVINUPPIAN-UHFFFAOYSA-N
rxn:2:89326:84473,COc1cc(C2CC2CCNC(C)CCN2CCCCCC2)cc2c1OCO2,SPGIJZKILSMDBL-UHFFFAOYSA-N
rxn:2:91863:112596,COc1cc2c(c3c1C(NCC1(c4ccc5c(c4)OCO5)CCCC1C)CC(C)O3)CCO2,YIMHPMHAVFXZOJ-UHFFFAOYSA-N
rxn:2:91894:132177,COc1cc(C(C)NCC2(N3CCOCC3)CCOCC2)cc2c1OCO2,ZHYGSLJWPMYOIV-UHFFFAOYSA-N
rxn:2:91894:141632,COc1cc(C(C)NCC2(N3CCOCC3)CCSC2)cc2c1OCO2,PSBSHXNBMZFRTH-UHFFFAOYSA-N
rxn:2:93145:91894,COc1cc(C(C)NCC2(CN3CCOCC3)COC2)cc2c1OCO2,QFIJVQZECVUSLV-UHFFFAOYSA-N
rxn:2:96941:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCC1Cc2ccccc2CO1,RZGBNFFWLNTRJN-UHFFFAOYSA-N
rxn:2:99530:69268,COc1cc2c(c3c1C(NCC(c1ccc4c(c1)OCCCO4)C1COC1)C[C@@H](C)O3)CCO2,UMBDRWFRTGOEGA-YMTQGWHGSA-N
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0C1A1ED6CE3CAEF5_5F425732A12D8BB1_7022_UN,C1(=CC2=C(N=C1)C(=CC=C2)F)O[C@@H]3CCCC[C@H]3N(C)C,VMUDEIYLAHVZMV-HZPDHXFCSA-N
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rxn:2:100839:126420,COc1cc(C2CC2CNC(CC2CC2)C2=NCCCC2)cc2c1OCO2,CMVZRIAQMMFRQP-UHFFFAOYSA-N
rxn:2:100839:93665,COc1cc(C2CC2CNC2CCN(c3ccc4c(c3)OCCO4)CC2)cc2c1OCO2,PSVNZYOHRUEIKS-UHFFFAOYSA-N
rxn:2:105880:110248,COc1ccc2c(c1)C(NCCC1CC1c1scc3c1OCCO3)CC1(CCCC1)O2,LKEOPZLATFORJM-UHFFFAOYSA-N
rxn:2:105880:112596,COc1cc2c(c3c1C(NCCC1CC1c1scc4c1OCCO4)CC(C)O3)CCO2,UHGLWMJOJLGLMQ-UHFFFAOYSA-N
rxn:2:106150:107819,CN(C)c1ccc(CNC2CCC(CN3CCCC(F)(F)C3)CC2)o1,RHNDIZLUIGOTOW-UHFFFAOYSA-N
rxn:2:109246:133359,CCC(NCCN(C)C1CCCCC1N(C)C)C1(F)CC1,MRTWIBIUAMTPAM-UHFFFAOYSA-N
rxn:2:117382:115996,CCC(C)N(CC)C1CCCCCC1N[C@H]1C[C@H](N(C)C)C1,CPRMBTBTDQGFRV-LDJZZKAKSA-N
rxn:2:121821:94672,CCC(CN(CC)C1CCCCC1)N[C@@H]1CC[C@@H](N(C)C)C1,CFERAODUMDTWAI-DOGRWBMSSA-N
rxn:2:133359:109246,CCC(NCCN(C)C1CCCCC1N(C)C)C1(F)CC1,MRTWIBIUAMTPAM-UHFFFAOYSA-N
rxn:2:134899:141384,CC1CC(C)CN(Cc2csc(CNC3CCCC(N(C)C)C3)n2)C1,AOYWESQOTSLYQT-UHFFFAOYSA-N
rxn:2:66774:74555,CCC(N[C@]1(C)C[C@H](N(C)C)C1)C1CCCN(CC)C1,GYUWMFVIJUVEEL-MMBWHQMPSA-N
rxn:2:67296:100839,COc1cc(C2CC2CNC(C)c2ccc3c(c2)OCCOCCOCCO3)cc2c1OCO2,OWMRISMLHIOZFP-UHFFFAOYSA-N
rxn:2:67478:110248,COc1ccc2c(c1)C(NCC1CC1C1CC1c1ccc3c(c1)OCO3)CC1(CCCC1)O2,CNKXAWLEURTFOP-UHFFFAOYSA-N
rxn:2:67478:112596,COc1cc2c(c3c1C(NCC1CC1C1CC1c1ccc4c(c1)OCO4)CC(C)O3)CCO2,RKZOTOKIVWEXKG-UHFFFAOYSA-N
rxn:2:69833:74987,COc1ccc2c(c1)C(NC1CCOC(c3ccc4c(c3)OCO4)C1)CC1(CCOCC1)O2,WUOAWUAQFCSBKO-UHFFFAOYSA-N
rxn:2:71589:84473,COc1cc(C2CC2CCNC2CC3(CCCOC3)C2)cc2c1OCO2,HMNZQKMXPOCIPT-UHFFFAOYSA-N
rxn:2:71752:100839,COc1cc(C2CC2CNC2COCCc3cc4c(cc32)OCCCO4)cc2c1OCO2,ZGDRUXWQDKBBPC-UHFFFAOYSA-N
rxn:2:71752:140844,COc1ccc(C)c2c1C(C)CC2CCNC1COCCc2cc3c(cc21)OCCCO3,LEYLQWVTDZYLBC-UHFFFAOYSA-N
rxn:2:74555:76539,CC(CCCN(C)C1CCCC1)N[C@]1(C)C[C@H](N(C)C)C1,BSYDXBKUKFSEFS-ZNXRZULTSA-N
rxn:2:80088:84473,COc1cc(C2CC2CCNC(CC2=NCCO2)c2ccc3c(c2)OCO3)cc2c1OCO2,BOSJWJRACRVBAU-UHFFFAOYSA-N
rxn:2:84473:80088,COc1cc(C2CC2CCNC(CC2=NCCO2)c2ccc3c(c2)OCO3)cc2c1OCO2,BOSJWJRACRVBAU-UHFFFAOYSA-N
rxn:2:85456:122376,Cc1ccccc1CN(C)C1CCCCCC1NCCN1CCC(C)(F)C1,FRYQMRGDJSUBCK-UHFFFAOYSA-N
rxn:2:86382:91402,CC1CCCCC1N(C)Cc1cc(CNC2CCCCC2N(C)C)no1,XNRIOFOBDCOZOZ-UHFFFAOYSA-N
rxn:2:91323:157702,COc1ccsc1-c1cccc2c1CCC2NCC1COCCOCCOCCOCCO1,CHOZLBGLDCYKPQ-UHFFFAOYSA-N
rxn:2:91323:164291,COc1cccc2c1-c1cc(C)cc(C)c1C2NCC1COCCOCCOCCOCCO1,JALTZTSFDPQVHX-UHFFFAOYSA-N
rxn:2:91402:141384,CC1CCCCC1N(C)Cc1cc(CNC2CCCC(N(C)C)C2)no1,BZCOVSHPIVQSGC-UHFFFAOYSA-N
rxn:2:91402:86382,CC1CCCCC1N(C)Cc1cc(CNC2CCCCC2N(C)C)no1,XNRIOFOBDCOZOZ-UHFFFAOYSA-N
rxn:2:92039:112596,COc1cc2c(c3c1C(NCCC1CC1c1ccc4c(c1)OCCO4)CC(C)O3)CCO2,PCBXQRGPVOIGGW-UHFFFAOYSA-N
rxn:2:93665:100839,COc1cc(C2CC2CNC2CCN(c3ccc4c(c3)OCCO4)CC2)cc2c1OCO2,PSVNZYOHRUEIKS-UHFFFAOYSA-N
rxn:2:94672:121821,CCC(CN(CC)C1CCCCC1)N[C@@H]1CC[C@@H](N(C)C)C1,CFERAODUMDTWAI-DOGRWBMSSA-N
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02C73A141391E624_E218678BA059E91E_6041_UN,FC1=C(C2=C(C=C1)OCO2)NCC3=CC=CC(=C3)CN4CCN(C)CC4,AQNINSDBMTZMMW-UHFFFAOYSA-N
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rxn:1:270:48260,CC12C=CCC1C1CC[C@H]3C[C@@H](n4cc(Cc5ccccc5I)nn4)CCC3(C)C1CC2,ZHHBWRCREZHXCV-FSMBKBIUSA-N
rxn:1:61916:11745,C[C@@]12C=CCC1C1CC[C@H]3C[C@@H](n4cc(Cc5cccc(Br)c5)nn4)CC[C@]3(C)C1CC2,MYPNNLOIVLHXPP-SMQRJIQZSA-N
rxn:1:61916:2727,C[C@@]12C=CCC1C1CC[C@H]3C[C@@H](n4cc(C5(c6ccccc6Cl)CC5)nn4)CC[C@]3(C)C1CC2,XQBXJBSLLGXRSB-MSERMLIHSA-N
rxn:1:61916:28577,C[C@@]12C=CCC1C1CC[C@H]3C[C@@H](n4cc(C5(c6ccccc6F)CCC5)nn4)CC[C@]3(C)C1CC2,AOKOTJKTYIBXQP-DWIRGKFBSA-N
rxn:1:61916:28579,C[C@@]12C=CCC1C1CC[C@H]3C[C@@H](n4cc(C5(c6ccccc6Br)CCC5)nn4)CC[C@]3(C)C1CC2,VNYUESJUNZAQOY-DWIRGKFBSA-N
rxn:1:61916:39609,C[C@@]12C=CCC1C1CC[C@H]3C[C@@H](n4cc(C5(c6ccccc6F)CC5)nn4)CC[C@]3(C)C1CC2,XKIBSFQDBGAORP-MSERMLIHSA-N
rxn:2:109208:113704,CCC(NCC#CCN(C)C)C1CCCCN1CC1CC1,SPZVUUQRFRVUDS-UHFFFAOYSA-N
rxn:2:113704:93421,CCC(NCC#CCN(C)C)C1CCCN(CC2CC2)C1,XLHUITZSXLZJQE-UHFFFAOYSA-N
rxn:2:116133:121648,COC1(C(C)NC(COCC2CCOCC2)c2ccccc2C)CCOCC1,GNMHAEARACQHAW-UHFFFAOYSA-N
rxn:2:65911:86625,COC(CCNC1CCC(OCc2ccccc2)COC1)c1ccc2c(c1)OCCCO2,GTNYXOHZCYCAAX-UHFFFAOYSA-N
rxn:2:67151:86625,COC(CCNC1CCCC(OCc2ccccc2)CC1)c1ccc2c(c1)OCCCO2,WJDTVCVQLMGNLD-UHFFFAOYSA-N
rxn:2:69268:133858,COc1cc2c(c3c1C(NC1(c4ccc5c(c4)OCO5)CCOCC1)C[C@@H](C)O3)CCO2,OVAJEHPZWURLOX-NNJIEVJOSA-N
rxn:2:70234:107759,COc1ccc2c(c1)C(NCCCC(C)N1CCCOCC1)CCCO2,ODPDHJJSYULEGN-UHFFFAOYSA-N
rxn:2:71548:135719,COC1CC(c2ccccc2)CCC1NCCN1CCC1c1ccc2c(c1)OCCCO2,CUXPAGUAINXEGC-UHFFFAOYSA-N
rxn:2:74555:83242,CCC(C#CN1CCCCC1)N[C@]1(C)C[C@H](N(C)C)C1,OGJSLKFKNVDMIT-ALOPSCKCSA-N
rxn:2:76638:90660,CCC(NCCC#CCN(C)C)C1CCCN1CC1CC1,XKCMNJKXNOITCC-UHFFFAOYSA-N
rxn:2:76638:93421,CCC(NCCC#CCN(C)C)C1CCCN(CC2CC2)C1,BJMOQDPTBCNBMT-UHFFFAOYSA-N
rxn:2:81872:112596,COc1cc2c(c3c1C(NC1(c4ccc5c(c4)OCCCO5)CCOCC1)CC(C)O3)CCO2,FLKWVFDGTHHSMO-UHFFFAOYSA-N
rxn:2:84940:106485,COc1ccc(OC)c(C(CC2=NCCO2)NCC2C3CCC2N(C)C3)c1,GJRMQMGQGUCLHB-UHFFFAOYSA-N
rxn:2:86625:123773,COC(CCNC1CCN(CC2CCCCC2)c2ccccc21)c1ccc2c(c1)OCCCO2,XTRDPNBBUXAVCH-UHFFFAOYSA-N
rxn:2:86625:126451,COC(CCNCC1CCN(CC2CC2)c2ccccc21)c1ccc2c(c1)OCCCO2,JUQUVNBFTPTBGG-UHFFFAOYSA-N
rxn:2:86625:65911,COC(CCNC1CCC(OCc2ccccc2)COC1)c1ccc2c(c1)OCCCO2,GTNYXOHZCYCAAX-UHFFFAOYSA-N
rxn:2:86625:67151,COC(CCNC1CCCC(OCc2ccccc2)CC1)c1ccc2c(c1)OCCCO2,WJDTVCVQLMGNLD-UHFFFAOYSA-N
rxn:2:90660:113704,CCC(NCC#CCN(C)C)C1CCCN1CC1CC1,DPNOFOFRBJIQPW-UHFFFAOYSA-N
rxn:2:90980:119375,CCC(CN(C)C1CC1)NCCN1CC[C@H](N(C)C2CC2)C1,MJTKZSYPSVWQHF-PKHIMPSTSA-N
rxn:2:93421:113704,CCC(NCC#CCN(C)C)C1CCCN(CC2CC2)C1,XLHUITZSXLZJQE-UHFFFAOYSA-N
rxn:2:98120:128918,COc1ccc2c(c1)OCCN(CCCNC(c1ccc3c(c1)CCCO3)C1COCCO1)C2,JRZCGAPIHQSXNA-UHFFFAOYSA-N
rxn:2:99530:160981,COc1cc(OC)c2c(c1)OC(c1ccccc1)CC2NCC(c1ccc2c(c1)OCCCO2)C1COC1,DBYUNZUNAJGHJG-UHFFFAOYSA-N
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rxn:2:79577:90884,Cc1cccc(C(CCN2CCCC(C)C2)N[C@H]2CCCC[C@@H](F)C2)c1,MHFJAINVPVPHRX-JZEAKTPCSA-N
rxn:2:79674:107897,CN1CCC(N2CCC(CCNC3CCCc4cccc(OC5COC5)c43)CC2)CC1,XHZWMHOSIYKENM-UHFFFAOYSA-N
rxn:2:81927:113251,Cc1ccccc1-c1nnc(NC2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC[C@@]5(C)CC[C@@H]43)C2)[nH]1,KLQCNDJTQQMAAZ-CVULEQFLSA-N
rxn:2:84013:135981,CC1(F)Cc2ccccc2C1NCCCC1CCCCN(C2CSC2)C1,OPVOKCDCHXVOPF-UHFFFAOYSA-N
rxn:2:85879:92192,CC1CCCCC1OCc1cccc(CNC2COC3(CCOCC3)C2)c1,OCBPEVBLMSVEML-UHFFFAOYSA-N
rxn:2:90077:116370,CCCC1CCC(CCC2CCC(NCc3ccc(C4(F)CCC4)cc3)CC2)CC1,SLVGCEINNGBZKM-UHFFFAOYSA-N
rxn:2:90884:79577,Cc1cccc(C(CCN2CCCC(C)C2)N[C@H]2CCCC[C@@H](F)C2)c1,MHFJAINVPVPHRX-JZEAKTPCSA-N
rxn:2:95342:139821,CN1CCC(CCCNC2CCCCC2CN2CCOC3CCCC32)C1,JZUDKGPDYHLWAX-UHFFFAOYSA-N
rxn:2:95342:94795,CN1CCC(CCCNC2CCCC2CN2CCOC3CCCCC32)C1,QYXCBAUWBQZRGO-UHFFFAOYSA-N
rxn:2:97205:108775,CN1CCOC(c2ccc[nH]2)C1CCNC1CCC2CCCN2CC1,FTOMVUMJTSGSRL-UHFFFAOYSA-N
rxn:2:97937:135599,Cc1cc(C)cc(CCC(NCCN2CCC[C@@H](F)C2)C2CCCC2)c1,BAAJKVQZSLROQV-WTQRLHSKSA-N
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rxn:2:103670:168980,COCOc1ccc(C)cc1-c1cccc2c1CCCC2NCC1CCCC2(CCC2)O1,HAAVSARBKSVFJL-UHFFFAOYSA-N
rxn:2:104513:137444,COc1cc2c(cc1OC)C(NCC(c1ccc3c(c1)CCO3)N1CCOCC1)CCO2,NWHJLLXMTVNXOU-UHFFFAOYSA-N
rxn:2:105673:135300,COC1C(NCCC2CC2c2ccc3c(c2)OCCCO3)CC12CCC2,YXTZKZRZEYGCOE-UHFFFAOYSA-N
rxn:2:107367:168980,COCOc1ccc(C)cc1-c1cccc2c1CCCC2NCCC1CC2(CCC2)CCO1,WWMJGBGULAQCDC-UHFFFAOYSA-N
rxn:2:107867:134293,CCCCN1CCCCC1c1ccc(NCC(OC)C2CCOC2)nc1C,UOYCCUVDMVEFEG-UHFFFAOYSA-N
rxn:2:113598:135300,COc1cc2c(cc1OC)C(NCCC1CC1c1ccc3c(c1)OCCCO3)CCCC2,IUTMMUUZOPAHRT-UHFFFAOYSA-N
rxn:2:114951:169531,COC1CCOC2(CCCN(CCCNC3CCCCCC3c3cccc4ccccc34)C2)C1,FXZCFWJEGDNWOK-UHFFFAOYSA-N
rxn:2:115474:171173,COc1c(-c2cccc3c2CCCC3)cccc1C(C)NCCC1COCC2(CCC2)O1,PXQJTBIAOREYDI-UHFFFAOYSA-N
rxn:2:120144:135300,COc1cc2c(cc1OC)C(NCCC1CC1c1ccc3c(c1)OCCCO3)COCC2,LZAZSVNSSNYMOT-UHFFFAOYSA-N
rxn:2:128918:137455,COc1ccc(CN2CCCC2)cc1NC(c1ccc2c(c1)CCCO2)C1COCCO1,CRODRTMIIPZRQF-UHFFFAOYSA-N
rxn:2:132215:84033,COC1COc2c(C)cccc2C1NCCCN1CCC2COCC2C1,WCUYLXYPOGNAFI-UHFFFAOYSA-N
rxn:2:135300:105673,COC1C(NCCC2CC2c2ccc3c(c2)OCCCO3)CC12CCC2,YXTZKZRZEYGCOE-UHFFFAOYSA-N
rxn:2:135300:113598,COc1cc2c(cc1OC)C(NCCC1CC1c1ccc3c(c1)OCCCO3)CCCC2,IUTMMUUZOPAHRT-UHFFFAOYSA-N
rxn:2:135300:120144,COc1cc2c(cc1OC)C(NCCC1CC1c1ccc3c(c1)OCCCO3)COCC2,LZAZSVNSSNYMOT-UHFFFAOYSA-N
rxn:2:135300:85942,COC1CC(NCCC2CC2c2ccc3c(c2)OCCCO3)C12CCC2,OVRPHHBTSXHONR-UHFFFAOYSA-N
rxn:2:135300:99197,COC1CCCC12CC(NCCC1CC1c1ccc3c(c1)OCCCO3)C2,HUYVRSIEOOFPGN-UHFFFAOYSA-N
rxn:2:150567:68597,COC1CCC2(CC1)CC(NCCC1CC1c1ccc(C)c3ccccc13)CCO2,HNRCHXJLEUVKOG-UHFFFAOYSA-N
rxn:2:65949:104940,COc1cc(C)c(C)cc1C(NC1CCCCCCCCCCCC[C@H]2C[C@H]12)N(C)C,TXPSDNOLHRUCJZ-OHVLHMKASA-N
rxn:2:66101:115680,CCC(COCC1CCOC1)NCCOC1CCN(C)C1,KJSSYNQICBWDRD-UHFFFAOYSA-N
rxn:2:67296:86426,COc1cc2c(cc1OC)C(NC(C)c1ccc3c(c1)OCCOCCOCCO3)CCO2,TUHPKCNODGJZHF-UHFFFAOYSA-N
rxn:2:68597:111412,COC1CCC2(CC1)CC(NC(CCN1CCCC1C)c1ccc(C)cc1)CCO2,IVXBNGMQNCXDTQ-UHFFFAOYSA-N
rxn:2:68597:150567,COC1CCC2(CC1)CC(NCCC1CC1c1ccc(C)c3ccccc13)CCO2,HNRCHXJLEUVKOG-UHFFFAOYSA-N
rxn:2:68597:70046,COC1CCC2(CC1)CC(NCCC#Cc1c(C)cccc1C)CCO2,MVPNQLIJAVUNTN-UHFFFAOYSA-N
rxn:2:69586:128931,CN1CCCC1C1CCCCC1Nc1cc(CCC2CCCC2)n[nH]1,COINDGADPVXJQU-UHFFFAOYSA-N
rxn:2:70975:80978,COC1C(CNC(C)c2cc(CN3CCCC3)cs2)C12CCOCC2,NRUXDUYTRSXDAG-UHFFFAOYSA-N
rxn:2:71548:137444,COc1cc2c(cc1OC)C(NCCN1CCC1c1ccc3c(c1)OCCCO3)CCO2,ZXVBNSUSDZLBID-UHFFFAOYSA-N
rxn:2:75657:118597,CCC(COC1CCCC(C)C1)N[C@H]1CCCN(C)[C@H]1C,DXPGBXCSZKFARE-FWIYHKBQSA-N
rxn:2:76031:80978,COc1ccc(C(C)NCC2C(OC)C23CCOCC3)cc1COC1CCC1,OYIHDOZOZSKCBK-UHFFFAOYSA-N
rxn:2:76218:128952,CC1CC(NCc2ccc(COC3CCCCC3)o2)C(C)(C)N(C)C1,NHHLAONBGIDKAH-UHFFFAOYSA-N
rxn:2:78092:128853,COc1ccc2c(c1)OCC(OC)C2NCCC(C)C1(C2CCOCC2)COC1,VAIRMJDZRUSTEL-UHFFFAOYSA-N
rxn:2:78092:84595,COc1ccc2c(c1)OCC(OC)C2NCCCC1(C2CCOCC2)COC1,PBGUBYQVPBXIJB-UHFFFAOYSA-N
rxn:2:79115:122211,COC1(CCNC(C)CCCCN2CCOC3CCCCC32)CCCC1,AXUSZWWVZGJPNM-UHFFFAOYSA-N
rxn:2:79481:135300,COC1CC2(CCC2NCCC2CC2c2ccc3c(c2)OCCCO3)C1,WFHKMPFGJTUPTM-UHFFFAOYSA-N
rxn:2:79973:103526,COC1COc2cc(C)ccc2C1NCCC1CCN(CC2CSC2)CC1,ZIDBWMVWBIRBBF-UHFFFAOYSA-N
rxn:2:79973:128190,COC1COc2cc(C)ccc2C1NCCC1CCCCN1CC1CSC1,NNTNSOYZNRYNNW-UHFFFAOYSA-N
rxn:2:79973:132215,COC1COc2cc(C)ccc2C1NCCCN1CCC2COCC2C1,CQLJULXIBYGBKB-UHFFFAOYSA-N
rxn:2:79973:140824,COC1COc2cc(C)ccc2C1NCC1CCC(CN2CCOCC2C)O1,NGFSLNXSQDTFKJ-UHFFFAOYSA-N
rxn:2:79973:82836,COC1COc2cc(C)ccc2C1NCCC1CCCN(CC2CSC2)C1,ZZZGQJKYGFHSQP-UHFFFAOYSA-N
rxn:2:80263:125290,COc1cccc2c1OCC(OC)C2NC(c1ccc2c(c1)CCCO2)C1COCCO1,QXZLETWQBIWQRW-UHFFFAOYSA-N
rxn:2:80631:84473,COc1cc(C2CC2CCNC2CCCC(c3cc4c(cc3C)OCCO4)C2)cc2c1OCO2,FJAJWCLMJMHYCP-UHFFFAOYSA-N
rxn:2:80978:70975,COC1C(CNC(C)c2cc(CN3CCCC3)cs2)C12CCOCC2,NRUXDUYTRSXDAG-UHFFFAOYSA-N
rxn:2:80978:76031,COc1ccc(C(C)NCC2C(OC)C23CCOCC3)cc1COC1CCC1,OYIHDOZOZSKCBK-UHFFFAOYSA-N
rxn:2:80978:87256,COC1C(CNC(C)c2cc(CN3CCOCC3)cs2)C12CCOCC2,FJDNQGNROLBCEW-UHFFFAOYSA-N
rxn:2:81278:109227,COc1cc2c(cc1CNC(C)CCCC1CCCN(C)C1)OCCCO2,HAFLAWHVZJOSDU-UHFFFAOYSA-N
rxn:2:82635:113251,Cc1ccc(NC2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC[C@@]5(C)CC[C@@H]43)C2)nc1,INHPNHDPZBUHEW-NXUCXBOGSA-N
rxn:2:82836:79973,COC1COc2cc(C)ccc2C1NCCC1CCCN(CC2CSC2)C1,ZZZGQJKYGFHSQP-UHFFFAOYSA-N
rxn:2:82836:96847,COC1COc2ccc(C)cc2C1NCCC1CCCN(CC2CSC2)C1,PGRLXQGGSQOBBX-UHFFFAOYSA-N
rxn:2:84033:132215,COC1COc2c(C)cccc2C1NCCCN1CCC2COCC2C1,WCUYLXYPOGNAFI-UHFFFAOYSA-N
rxn:2:84595:78092,COc1ccc2c(c1)OCC(OC)C2NCCCC1(C2CCOCC2)COC1,PBGUBYQVPBXIJB-UHFFFAOYSA-N
rxn:2:85278:80978,CCN1CCCCCC1CC(NCC1C(OC)C12CCOCC2)c1ccco1,OXVICHCHSPOYFH-UHFFFAOYSA-N
rxn:2:85942:135300,COC1CC(NCCC2CC2c2ccc3c(c2)OCCCO3)C12CCC2,OVRPHHBTSXHONR-UHFFFAOYSA-N
rxn:2:87256:80978,COC1C(CNC(C)c2cc(CN3CCOCC3)cs2)C12CCOCC2,FJDNQGNROLBCEW-UHFFFAOYSA-N
rxn:2:87450:104940,COc1ccc(C(NC2CCCCCCCCCCCC[C@H]3C[C@H]23)N(C)C)c(C)c1C,FROOEYVATHEEBM-WIULZTOZSA-N
rxn:2:89597:158875,COc1cc2c(cc1-c1cccc3c1CCC3)CCC2NCC1CCC2COCCC2O1,IBGBWBFFRZSMAW-UHFFFAOYSA-N
rxn:2:89746:135300,COC1CCC2(CC(NCCC3CC3c3ccc4c(c3)OCCCO4)C2)C1,KATMGPBCZGWFDB-UHFFFAOYSA-N
rxn:2:96847:103526,COC1COc2ccc(C)cc2C1NCCC1CCN(CC2CSC2)CC1,XCJVPGYIRTYFAR-UHFFFAOYSA-N
rxn:2:96847:128190,COC1COc2ccc(C)cc2C1NCCC1CCCCN1CC1CSC1,FZYKZDVCQFQUPM-UHFFFAOYSA-N
rxn:2:99197:135300,COC1CCCC12CC(NCCC1CC1c1ccc3c(c1)OCCCO3)C2,HUYVRSIEOOFPGN-UHFFFAOYSA-N
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rxn:2:106465:110943,CCCCN1C2CCC1CC(N[C@H]1CCC[C@@H]1N(C)C)C2,FKAVGBIMARNTFG-PAOLREHBSA-N
rxn:2:110943:135101,CCCCN1C2CCC1CC(N[C@H]1CCCC[C@@H]1N(C)C)C2,HTWOCXAXEGUVEF-QKBRSHRXSA-N
rxn:2:115706:128948,CN1CCC(NOCCC2CCCCC2)C1Cc1cccc2c1OCO2,JZQVNLQDRZEKDV-UHFFFAOYSA-N
rxn:2:124603:128931,CN1CCCC1C1CCCCC1Nc1cc(CCC2CCCCC2)n[nH]1,WMYKYFPPOGKUJP-UHFFFAOYSA-N
rxn:2:127342:78879,CN1CCC(ONC(CCN2CCCC2)c2ccc3c(c2)OCCO3)C1,TZAWXDHFPXXSRO-UHFFFAOYSA-N
rxn:2:128931:124603,CN1CCCC1C1CCCCC1Nc1cc(CCC2CCCCC2)n[nH]1,WMYKYFPPOGKUJP-UHFFFAOYSA-N
rxn:2:128948:115706,CN1CCC(NOCCC2CCCCC2)C1Cc1cccc2c1OCO2,JZQVNLQDRZEKDV-UHFFFAOYSA-N
rxn:2:135101:110943,CCCCN1C2CCC1CC(N[C@H]1CCCC[C@@H]1N(C)C)C2,HTWOCXAXEGUVEF-QKBRSHRXSA-N
rxn:2:135101:139730,CCCCN1C2CCCC1CC(N[C@H]1CCCC[C@@H]1N(C)C)C2,JIPCYFAIICSHBN-OQPPHWFISA-N
rxn:2:68415:71548,COCC1COCCC1NCCN1CCC1c1ccc2c(c1)OCCCO2,ASMOGFKZVLNYIA-UHFFFAOYSA-N
rxn:2:69585:88633,CN1CCOC(CONC2CCCC2CCc2ccc3c(c2)OCO3)C1,KULSGXGZCDRGTR-UHFFFAOYSA-N
rxn:2:69733:158038,COCOc1ccc(C)cc1-c1cccc2c1C(NCC1(OC3COC3)CCCCC1)CO2,PDYCIUZLMLQVQC-UHFFFAOYSA-N
rxn:2:71548:68415,COCC1COCCC1NCCN1CCC1c1ccc2c(c1)OCCCO2,ASMOGFKZVLNYIA-UHFFFAOYSA-N
rxn:2:72060:105127,CN1CCCC1CCCNC1CCCCC1c1ccc2c(c1)OCCO2,APEJBVIHMHCYKH-UHFFFAOYSA-N
rxn:2:72060:118174,CN1CCCC(CCNC2CCCCC2c2ccc3c(c2)OCCO3)C1,FQDPHZSYHYRDHA-UHFFFAOYSA-N
rxn:2:72060:83304,CN1CCCCC1CCNC1CCCCC1c1ccc2c(c1)OCCO2,DHSAELDCNKLWGH-UHFFFAOYSA-N
rxn:2:72060:95342,CN1CCC(CCCNC2CCCCC2c2ccc3c(c2)OCCO3)C1,MHFRFTSCEZECPL-UHFFFAOYSA-N
rxn:2:77928:94216,COCOc1cc2c(cc1C(C)NC1(c3ccc(C4CCCCC4)cc3)COC1)CCO2,FAFOIZUHXHYRQA-UHFFFAOYSA-N
rxn:2:78879:127342,CN1CCC(ONC(CCN2CCCC2)c2ccc3c(c2)OCCO3)C1,TZAWXDHFPXXSRO-UHFFFAOYSA-N
rxn:2:81764:128544,CN1CCCC1CONC1CCCC1CCc1ccc2c(c1)OCCO2,HVYLKLLZJUGVKT-UHFFFAOYSA-N
rxn:2:84739:138570,CN1CC(CN2CCCCCC2CCNC2CCCc3cc4c(cc32)OCO4)C1,XRKVUJZXWGKPAJ-UHFFFAOYSA-N
rxn:2:85154:100415,COCC12CC(CNC3CCCCC3CCc3ccc4c(c3)OCO4)(CO1)C2,IGXLTEPRYFKBAK-UHFFFAOYSA-N
rxn:2:88633:128544,CN1CCOC(CONC2CCCC2CCc2ccc3c(c2)OCCO3)C1,CUKFQQJFFRGEMC-UHFFFAOYSA-N
rxn:2:93198:130848,CN1CC2CCC1CC2Nc1nnn(CC2C3CC4CC(C3)CC2C4)n1,YWJRDZIFTBOPOO-UHFFFAOYSA-N
rxn:2:95342:72060,CN1CCC(CCCNC2CCCCC2c2ccc3c(c2)OCCO3)C1,MHFRFTSCEZECPL-UHFFFAOYSA-N
rxn:2:97039:115706,CN1CCC(NOCC2CC3(CCC3)C2)C1Cc1cccc2c1OCO2,AEMRHPCQOTXXKU-UHFFFAOYSA-N
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rxn:2:105481:130353,CC1CC(CN(C)CCNC2CCN3CCC[C@@H]3C2)C1,VAQHITKVDPQNLL-VKFIQFPUSA-N
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rxn:2:111089:132091,CC1CC(C)CN(CCCNC2CCCC(CN(C)C)C2)C1,NCECTJTUGQQYGM-UHFFFAOYSA-N
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rxn:2:113899:109488,CCC(Nc1onc(CN(C)C)c1C)C1CCCN(C2CCCCC2)C1,REEFDLRMVYSHPY-UHFFFAOYSA-N
rxn:2:113899:125496,CCC(Nc1onc(CN(C)C)c1C)C1CCCN(C2CCCC2)C1,HCYGTGFZQVXZFE-UHFFFAOYSA-N
rxn:2:113899:84930,CCC(Nc1onc(CN(C)C)c1C)C1CCCN1C1CCCCC1,XATBYCRCVKRXBT-UHFFFAOYSA-N
rxn:2:113899:99191,CCC(Nc1onc(CN(C)C)c1C)C1CCN(C2CCCCC2)C1,LGWWJUYHBQGXQW-UHFFFAOYSA-N
rxn:2:115914:113614,CCN(CCNC1CC(C(C)(C)OC)C1)[C@H]1CCCN(C)C1,NNSDNSZQRKLTRG-JCYILVPMSA-N
rxn:2:115996:132798,CCC(C)N(CC)C1CCCCCC1N[C@H]1C[C@@H](N(C)C)C1,CPRMBTBTDQGFRV-IWTAKMAVSA-N
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rxn:2:120275:122103,COC1(CCNC(c2ccc(CN3CCSCC3)cc2)C2CC2)COC1,XYFBOQMJAMKBSY-UHFFFAOYSA-N
rxn:2:121710:76668,CCN1CCC(NC2(C)CCCN(CCN(C)C)C2)C(C)C1,OKIGIPMWEKYOFL-UHFFFAOYSA-N
rxn:2:122103:102560,COC1(CCNC(c2cccc(CN3CCSCC3)c2)C2CC2)COC1,LNNGEZUVKZTZCO-UHFFFAOYSA-N
rxn:2:122103:120275,COC1(CCNC(c2ccc(CN3CCSCC3)cc2)C2CC2)COC1,XYFBOQMJAMKBSY-UHFFFAOYSA-N
rxn:2:122103:76207,COC1(CCNC(c2cccc(CN3CCCCC3)c2)C2CC2)COC1,QIGYNPXUKAONQN-UHFFFAOYSA-N
rxn:2:122489:148300,COCc1nc(C2CCCCC2)sc1CNC(c1ccc2c(c1)COCO2)c1ccc2c(c1)COCO2,CBOHNRSMBMZDCZ-UHFFFAOYSA-N
rxn:2:122663:122103,COC1(CCNC(c2ccc(CN3CCCCC3)cc2)C2CC2)COC1,ZPZYWKHDLWVNHD-UHFFFAOYSA-N
rxn:2:123440:107592,CN1CCC2CC(NCC#Cc3ccsc3COC3CCCCC3)CCC2C1,SLOUKOFTDVLVMH-UHFFFAOYSA-N
rxn:2:123953:111089,CCN(CC)C1(CNC2CCCC(CN(C)C)C2)CCC(C)CC1,DKXIBZFHRYWKIP-UHFFFAOYSA-N
rxn:2:125454:133317,COCC(CC1CCOCC1)NCCC1CCCCN1c1nc2ccccc2o1,KKVWHLTXQAKIJQ-UHFFFAOYSA-N
rxn:2:127077:74708,COCC12COC(CNC3CCN(CCc4ccc5c(c4)CCCO5)CC3)(C1)C2,AVYNEYRGKDGPJU-UHFFFAOYSA-N
rxn:2:128544:127077,COCC12COC(CNC3CCCC3CCc3ccc4c(c3)OCCO4)(C1)C2,XWJVFCULYHLLGP-UHFFFAOYSA-N
rxn:2:128918:122489,COCc1nc(C2CCCCC2)sc1CNC(c1ccc2c(c1)CCCO2)C1COCCO1,LUJJBDABFUXVKF-UHFFFAOYSA-N
rxn:2:131793:141384,CC1CCCCC1N(C)Cc1cccnc1NC1CCCC(N(C)C)C1,SVSPAPZTCMREPP-UHFFFAOYSA-N
rxn:2:137501:140129,COC1(c2noc(CNC3c4ccccc4OCC3CN3CCOCC3)n2)CCCC1,HCVSYCWRJSIBTG-UHFFFAOYSA-N
rxn:2:140418:109191,Cc1nn(CCN(C)C)c(NC2CCCN3CCCC3C2)c1C1CC1,CBSFKSRGDDCBGA-UHFFFAOYSA-N
rxn:2:140418:87753,Cc1nn(CCN(C)C)c(NC2CCN(CC3CCC3)C2)c1C1CC1,NWUJADAJDGNJOW-UHFFFAOYSA-N
rxn:2:140418:94193,Cc1nn(CCN(C)C)c(NCC2CCCN2CC2CC2)c1C1CC1,JDXUOZVPLGJEDI-UHFFFAOYSA-N
rxn:2:159894:68597,COC1CCC2(CC1)CC(NCC1(c3nc(C)c(-c4cccs4)[nH]3)CCC1)CCO2,OZXXROYVSAUAMS-UHFFFAOYSA-N
rxn:2:162035:68597,COC1CCC2(CC1)CC(NCCc1nc(C3(c4ccccc4)CCC3)no1)CCO2,ATDMHJBCEBSIJS-UHFFFAOYSA-N
rxn:2:66725:67296,COc1ccc2c(c1)OCC2CCNC(C)c1ccc2c(c1)OCCOCCOCCO2,BFLDIKMUIFDSGD-UHFFFAOYSA-N
rxn:2:67296:113440,CC1CC(COCCNC(C)c2ccc3c(c2)OCCOCCOCCO3)C1,DLSOQECFMWGRGL-UHFFFAOYSA-N
rxn:2:67307:78879,COc1sc2c(c1CNC(CCN1CCCC1)c1ccc3c(c1)OCCO3)CCCO2,APGRYJMBCFVEGH-UHFFFAOYSA-N
rxn:2:67640:77928,COCOc1cc2c(cc1C(C)NCC1(Cc3ccc4c(c3)OCCO4)CCCC1)CCO2,BACMGOZXKIPFOA-UHFFFAOYSA-N
rxn:2:68597:159894,COC1CCC2(CC1)CC(NCC1(c3nc(C)c(-c4cccs4)[nH]3)CCC1)CCO2,OZXXROYVSAUAMS-UHFFFAOYSA-N
rxn:2:68597:162035,COC1CCC2(CC1)CC(NCCc1nc(C3(c4ccccc4)CCC3)no1)CCO2,ATDMHJBCEBSIJS-UHFFFAOYSA-N
rxn:2:69833:112299,COc1ccc2c(c1)C(NC1CCOC(c3ccc4c(c3)OCO4)C1)CC1(CCCC1)O2,AZTMSMWRPSWALT-UHFFFAOYSA-N
rxn:2:69833:121118,COc1ccc2c(c1)C(NC1CCOC(c3ccc4c(c3)OCO4)C1)CC1(CCCCC1)O2,DNPAPNHEUOLARN-UHFFFAOYSA-N
rxn:2:69985:127548,COc1ccc2c(c1)SCCC2NCC(C)CCN1CCN2CCCCC2C1,KMKXFOLEIIYBKO-UHFFFAOYSA-N
rxn:2:71548:117001,COC1CCCCC1NCCN1CCC1c1ccc2c(c1)OCCCO2,KUSKMHDFPDKDDJ-UHFFFAOYSA-N
rxn:2:71622:94499,CC(C)C1CCCCC1N[C@@H]1CCCN(CCN(C)C)C1,GLAXNORKXYCYHI-WWDZGPRUSA-N
rxn:2:73364:78736,CC(C)C1(C)CCC(N[C@H]2CCCN(CCN(C)C)C2)CC1,NVTJSDMYHYTWRS-XBMUEBEBSA-N
rxn:2:73364:94672,CCC(CN(CC)C1CCCCC1)N[C@H]1CCCN(CCN(C)C)C1,KQXWPTAULCVMEM-ANYOKISRSA-N
rxn:2:74555:135575,CCCCCCN1CCC(N[C@]2(C)C[C@H](N(C)C)C2)CC1,RVKLCZDAJPNQFY-HDICACEKSA-N
rxn:2:74708:127077,COCC12COC(CNC3CCN(CCc4ccc5c(c4)CCCO5)CC3)(C1)C2,AVYNEYRGKDGPJU-UHFFFAOYSA-N
rxn:2:74872:109828,COCc1noc(C2(NC3CC([Si](C)(C)c4ccccc4)C34CCC4)CCCCCC2)n1,PPYKSSKMEUEVKQ-UHFFFAOYSA-N
rxn:2:75104:105481,CC1CC(CN(C)CCNC2CCCN3[C@@H](CCC[C@H]3C)C2)C1,SYGZNLPZRDFKGU-PLIRHKCMSA-N
rxn:2:76207:122103,COC1(CCNC(c2cccc(CN3CCCCC3)c2)C2CC2)COC1,QIGYNPXUKAONQN-UHFFFAOYSA-N
rxn:2:76532:81729,COC1CCOC2(CCN(CCCNC3CC(Cc4ccc5c(c4)OCO5)C3)CC2)C1,COZUMLHETACGKB-UHFFFAOYSA-N
rxn:2:76539:121821,CC(CCCN(C)C1CCCC1)N[C@@H]1CC[C@@H](N(C)C)C1,RATPURHOBGAIHZ-WOEZKJSCSA-N
rxn:2:76668:121710,CCN1CCC(NC2(C)CCCN(CCN(C)C)C2)C(C)C1,OKIGIPMWEKYOFL-UHFFFAOYSA-N
rxn:2:77346:128918,COc1ccc2c(c1)C(NC(c1ccc3c(c1)CCCO3)C1COCCO1)CC1(CCC1)O2,WEUHVKMNMUPUPA-UHFFFAOYSA-N
rxn:2:78736:94499,CC(C)C1(C)CCC(N[C@@H]2CCCN(CCN(C)C)C2)CC1,NVTJSDMYHYTWRS-JLAWEPINSA-N
rxn:2:78879:104873,COCC1CCCCN1CCNC(CCN1CCCC1)c1ccc2c(c1)OCCO2,BKYZDGKBXZXSPW-UHFFFAOYSA-N
rxn:2:78888:85942,CCCN1CCC(C)N(C)C(CCNC2CC(OC)C23CCC3)C1,CGTVFEPEUDLOCR-UHFFFAOYSA-N
rxn:2:79653:158038,COCOc1ccc(C)cc1-c1cccc2c1C(NCC1(N3CCCCCC3)CCOCC1)CO2,IVDFFNZFPKAGLL-UHFFFAOYSA-N
rxn:2:80088:127817,COc1cc(CCNC(CC2=NCCO2)c2ccc3c(c2)OCO3)c(OC)c2c1CCC2,JCWBBMWVDQBSTF-UHFFFAOYSA-N
rxn:2:80088:98120,COc1ccc2c(c1)OCCN(CCCNC(CC1=NCCO1)c1ccc3c(c1)OCO3)C2,OKRWHLDOKCBFMW-UHFFFAOYSA-N
rxn:2:80263:103507,COc1cccc2c1CC1(CCCC1)C2NC(c1ccc2c(c1)CCCO2)C1COCCO1,ZXUMECGODGMOHI-UHFFFAOYSA-N
rxn:2:80263:107164,COc1ccc2c(c1)OC1(CCCCC1)CC2NC(c1ccc2c(c1)CCCO2)C1COCCO1,NVJNPOKJTWRZTR-UHFFFAOYSA-N
rxn:2:80427:109037,Cc1nn(CCN(C)C)c(NCC2CCCN2C2CCCC2)c1C1CCC1,IVGLIRKYPCLBEG-UHFFFAOYSA-N
rxn:2:80427:109191,Cc1nn(CCN(C)C)c(NC2CCCN3CCCC3C2)c1C1CCC1,KRFPTAIWLQYXKU-UHFFFAOYSA-N
rxn:2:81423:112596,COc1cc2c(c3c1C(NCCC1CC(c4ccc5c(c4)OCO5)C1)CC(C)O3)CCO2,YPWAETRARGDMJZ-UHFFFAOYSA-N
rxn:2:82033:84473,COc1cc(C2CC2CCNC2CC3CCCCN3C2)cc2c1OCO2,AVHXNOBWQFGVHV-UHFFFAOYSA-N
rxn:2:83349:104523,FC1CC(OCc2ccccc2)CCC1NCC1OCC2(CCCCC2)c2ccsc21,NOUBTEXMAWNUSW-UHFFFAOYSA-N
rxn:2:84580:101247,CC1CC(C)CN(CC2CCCC(NCC=NN(C)C)C2)C1,IDWVRAOXUOQIOZ-UHFFFAOYSA-N
rxn:2:84930:113899,CCC(Nc1onc(CN(C)C)c1C)C1CCCN1C1CCCCC1,XATBYCRCVKRXBT-UHFFFAOYSA-N
rxn:2:85798:94499,CCC1CCCCCN1CCC(C)N[C@@H]1CCCN(CCN(C)C)C1,SMUDHRKNOAAEJG-NYLDSWQDSA-N
rxn:2:87430:119423,CCN1CCC(CNC2CCCc3c2cc(C)n3CCN(C)C)CC1,GVBGACLNUSSNKL-UHFFFAOYSA-N
rxn:2:87639:87728,CCN(CC)C1(CNC2CC(CN(C)C)C2)CCCCCC1,SGKHSNCMQWJYOP-UHFFFAOYSA-N
rxn:2:89318:141384,CCN(CCNC1CCCC(N(C)C)C1)[C@@H]1CCCN(C)C1,WEFMHLVXZGUZSL-DAWZGUTISA-N
rxn:2:90375:83910,CN(CCC1CCCN(C)C1)CNC1CC2CCC1O2,KLMVOIKHFIDXJS-UHFFFAOYSA-N
rxn:2:91323:154483,COc1ccsc1-c1cccc2c1C(NCC1COCCOCCOCCOCCO1)CO2,GRWGIBOZYGOVAS-UHFFFAOYSA-N
rxn:2:91323:164960,COc1ccsc1-c1ccc2c(c1)C(NCC1COCCOCCOCCOCCO1)CO2,GUDVDDIGWDFXML-UHFFFAOYSA-N
rxn:2:94499:109761,CC(C)CN1CCC(N[C@@H]2CCCN(CCN(C)C)C2)C1,CBSKRIIUEBGGPO-TZHYSIJRSA-N
rxn:2:97205:105481,CC1CC(CN(C)CCNC2CCC3CCCN3CC2)C1,SINFKXBLAGXQLQ-UHFFFAOYSA-N
rxn:2:98120:102181,COc1ccc2c(c1)OCCN(CCCNC1CCC(C3(C4CCOCC4)COC3)CC1)C2,IDGYWFRKTNMEKK-UHFFFAOYSA-N
rxn:2:98519:96805,COC1COc2ccc(C(C)C)cc2C1NCc1cc(COC2CCCCCC2)c(C)o1,GJNZGCQNRZXODG-UHFFFAOYSA-N
rxn:2:99191:113899,CCC(Nc1onc(CN(C)C)c1C)C1CCN(C2CCCCC2)C1,LGWWJUYHBQGXQW-UHFFFAOYSA-N
rxn:2:99287:158038,COCOc1ccc(C)cc1-c1cccc2c1C(NCC1(N3CCOCC3)CCCC1)CO2,HLZFJRBMBNYNDU-UHFFFAOYSA-N
rxn:2:99904:138252,CCN(C)C1CCCCCC1NCCC1C(c2cccn2C)C1(F)F,ZLVAJABTWQJYHQ-UHFFFAOYSA-N
013DB7715570F905_9209A7F9FEA70168_6031_UN,O(C(=O)C2=C(C=C1C=CC=CC1=C2)I)CC3C4CNC3CCC4,QXAYLAZQYFOCIP-UHFFFAOYSA-N
01C2F3427E04CB02_6B625CB6C6FDBDF5_6026_UN,[S](=O)(=O)(C1=C[NH]C2=C1C=C(C=C2)Br)NCCC3C5CC4CC(CC3C4)C5,WRBLGNKJPBTNEL-UHFFFAOYSA-N
027A49BE31CF2976_5F722F1889F6DC44_6041_UN,O=[N](=O)C1=CC2=C(C=C1)C=CN=C2NCC3CN(C)C3,MYUBSLBMAKGXJE-UHFFFAOYSA-N
02CAA6F4AC5CE3C9_A7D49C6695C24AA5_6026_UN,CC1=CC=C(S1)[S](=O)(=O)NCC2=CC=CC(=C2)CN(C)C,DBQRYUUPWOOIAS-UHFFFAOYSA-N
04227E3F081E70E3_AC84DE27A2AB3EB4_6039_UN,CCOC(OCC)C#CCC(C)OCC(OC)C1CCCC1,RDLFLXVMDLSLFQ-UHFFFAOYSA-N
06F07E58997B7DA2_AB9F3D6FB1D807CD_6038_UN,N(CC1=CC2=C(C=C1)CCC2)C(=O)C3=C[NH]C4=C3C=CC(=C4)[N](=O)=O,ILEVGNLLFULERE-UHFFFAOYSA-N
07FAA06CA26C63EA_29000164387FF61F_6026_UN,[S](=O)(=O)(C1=CC2=C(C=C1)C=CC=C2)NCC4(C3=CC=C(OC)C=C3)CC4,ZWSGHBXCMGWRPL-UHFFFAOYSA-N
0939C67660F4C70D_D0083FA921946684_6035_UN,O(CC1C2=C(NC1)C=CC=C2)C3=C(C4=C(C=C3)[NH]C=C4)[N](=O)=O,ACDJWDKVSMDEIW-UHFFFAOYSA-N
0C26E17BDF818C99_9A307C66E00B78DD_6038_DP,O(C1=CC2=C(C=C1)C=C[NH]2)C(C3=COC4=C3CNC4)=O,RHOXTOZWIJFWCR-UHFFFAOYSA-N
0F910E6D1FCC517D_8A2923ECECD03C79_6031_UN,O(C(=O)C2=C1C=CC=CC1=CC(=C2)F)CC3C4CNC3CCC4,ZXRNEPOTLFLSEI-UHFFFAOYSA-N
110A0346A0B90381_745F105053F2430C_6026_UN,[S](=O)(=O)(C1=CC2=C(C=C1)C=C(Br)C=C2)NC4(C3=CC=C(OC)C=C3)CC4,SRECIJXBQBWLLO-UHFFFAOYSA-N
12014C108F1A12EC_B6E4C1D15F8F0C63_6031_UN,O(C(=O)C1(CCC1)C2=CC(=CC=C2)Br)CC3NC4CC3C=C4,KOHKZQKEAMFZIN-UHFFFAOYSA-N
14ADF38310A0F389_7DB48DCB779E6B3F_6029_UN,CN1C(=O)C=CC2=C1C=C(C=C2)N[S](C3=CC4=C(C=C3)OCC(=O)C4)(=O)=O,VICHZNCDEXJBNA-UHFFFAOYSA-N
14E4421CCA966871_823EDE6A2A286FC2_6038_DP,N1C5CCC1C=C(COC(=O)[C@@H]2CC3=C(CN2)[NH]C4=C3C=CC=C4)C5,HZOWQTOIJRKFKR-JRSKDTKFSA-N
15A8FD680838A159_9B59BB0273428219_6029_UN,N(CC1=CC2=C(C=C1)OCCC2)[S](C4=CC3=C(C=C(O)C=C3)C=C4)(=O)=O,NRBMXKFQOXORJO-UHFFFAOYSA-N
16806A83F9F141FD_2D90302D148B4FA6_6041_UN,NC(=O)NC1=C(C=CC(=C1)NC2C3C2C4CCC3C4)C(=O)O,WHNRZFQXGULXAB-UHFFFAOYSA-N
1B3695381BAF7BAF_4FC3800A28F7C0F8_6026_UN,[S](=O)(=O)(C1=CC2=C(C=C1)C=CC=C2)NCC3=C(OC)C=CC(=C3)C4CC4,ZMSBINHTTLSBLX-UHFFFAOYSA-N
1CE52466785A1B65_FEC324CF82F49ECF_6026_UN,[S](=O)(=O)(C1=CC2=C(C=C1)C=CC=C2)NCC3=C(C=C(OC)C=C3)OC4CCCC4,YRYYLMGSNCXGRZ-UHFFFAOYSA-N
1DB1636F5E7C4F37_E13C68D8524CF3A4_6038_DP,N1C4CCC1C(NC(=O)C2=C[NH]C3=C2C=CC(=C3)F)CCC4,DPRUHXWXYRRECT-UHFFFAOYSA-N
1E26DF14FBB46239_A7E19BF18122DEAF_6026_UN,[S](=O)(=O)(C1=CC2=C(C=C1)C=CC=C2)N4CCC(C3=C(OC)C=CC=C3)CCC4,LNXQXWDFTKTDHA-UHFFFAOYSA-N
1F7BCB8B512673EC_3A79CA866F51E4F1_6029_UN,N(C1=CC2=C(N=C1)C=CS2)[S](C3=CC4=C(C=C3)OCO4)(=O)=O,YCRWDMQBXPURHC-UHFFFAOYSA-N
210FCA371A9BA1B4_189A7BC7648E2659_6038_UN,N(CC1=CC=C(S1)[S](=O)(=O)N)C(C2=CN=CC(=C2)OC)=O,VUHPMLPQIQVKDA-UHFFFAOYSA-N
21F867404A96C8E9_3E8FF72D8BE04F9C_6031_UN,O(C(=O)C1=C[NH]C2=C1C(=CC=C2)Cl)CC3C4CCC(N3)C4,ITRJUKRXQSUQIP-UHFFFAOYSA-N
2324AA921753B6C3_BDA3EB959FE96B52_6026_UN,CCC1=CC=C(S1)[S](=O)(=O)NCC2=CC=CC(=C2)CN(C)C,MKPHQNGHVPXPOR-UHFFFAOYSA-N
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240E33D816193652_2C84D6D216418B3D_6003_UN,O(C2=C1CCCC(NC1=CC=C2)=O)C3=CC=C([N](=O)=O)C4=C3C=CN=C4,SCTSFFJUWQZDSD-UHFFFAOYSA-N
25EB33D789A4F149_BF55C41C87BE4AD2_6031_UN,O(C(=O)C3COC1=C(C2=C(C=C1)C=CC=C2)C3)CC4NCC=CC4,BWEOIXVSJVHDNG-UHFFFAOYSA-N
263B17205DA0A817_BB192651CFC151C2_6029_UN,N(CC1=C(C=CC=C1)OC2CCCC2)[S](C4=CC3=C(C=C(Cl)C=C3)C=C4)(=O)=O,QDCSELUQMUECEK-UHFFFAOYSA-N
2697F37FE59D267F_6866B9780520E1D5_6026_UN,ClC1=CC(=C(C=C1)OC2CCCCC2)[S](=O)(=O)NCC3=C4C(=CC=C3)C=CC=C4,YHTJUGFNHOCUAJ-UHFFFAOYSA-N
27325CACCC305FD2_38E6A5A369A2D827_6031_UN,O(C(=O)C2=C(C=C1C=CC=CC1=C2)I)CC3C4CCC(N3)C4,UNUXZTIDXHSKMD-UHFFFAOYSA-N
2A0BDE0A4C078BD2_FE89C0BBAD4E7D49_6029_UN,N(CC1=CN=C(C=C1)N3CCC2=C(C=CC=C2)C3)[S](C4=CC(=[N](=O)C=C4)Cl)(=O)=O,APWOECMUSMRHDR-UHFFFAOYSA-N
2A1DA679BF766F2B_FC77D124E30852B6_6026_UN,[S](=O)(=O)(C2=C1C=CC=CC1=CC=C2)NC4(C3=CC=CC(=C3)OC)CCCCC4,ANZOGDHAFFPJKF-UHFFFAOYSA-N
2C55D7A2BAA1630F_BEAD7F8546A0C2CD_6029_UN,N(CC1=CC=C(C=C1)OC2CCCC2)[S](C4=CC=C3C=CC=CC3=C4Cl)(=O)=O,LZLIQHZXRQZCCX-UHFFFAOYSA-N
2F55341EA714A2FD_F0ED61719E955FA0_6031_UN,O(C(=O)C2=C1C=CC=CC1=CC(=C2)Cl)CC3C4CNC3CCC4,TVLZBTQISSBLQA-UHFFFAOYSA-N
2F6ADA7683EC2B4B_9E752433FB21AA37_6041_UN,C1(=CC=C(S1)C2(CCC2)C#N)NC3=C(C)C=CC(=C3)[N](=O)=O,PCWLGQQUYYRWMB-UHFFFAOYSA-N
2F6D99A4F2815418_24206BF212D2BD9B_6038_DP,N(C1=C[N](N=C1)C2=NC=CS2)C([C@@H]4C[C@@H]3C[C@@H](CN3)C4)=O,RCDQRDGELXWVNG-DCAQKATOSA-N
3014DF74C0362E04_10B279D5EE1CDF8E_6031_UN,O(C(=O)C1(CCC1)C2=CC(=CC=C2)Cl)CC3NC4CC3C=C4,SPQIBEUKJNXGCF-UHFFFAOYSA-N
306FB5DEA0AA7D39_8185CBC24A25F647_6031_UN,O(C(=O)[C@@H]1C[C@H]1C2=CC(=CC=C2)F)CC3C4CCC(N3)C4,AIUGQQNFYBJWGX-WVSCFLORSA-N
30B3CA29B86AC6C4_0CCBB745440D884C_6031_UN,O(C(=O)CC1=C[NH]C2=C1C=CC(=C2)Cl)CC3C4CCC(N3)C4,NBYLZWXDOSEMTN-UHFFFAOYSA-N
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rxn:2:113071:137761,C[Si]1(C)CCC(CCNC2CCCc3ccc(C4CCCCC4)cc32)C1,XRMBBQXPNSGESV-UHFFFAOYSA-N
rxn:2:119935:138570,CN1CC(CN2CCCCCC2CCNC2CCCc3cc(OCC4CC4)ccc32)C1,SVXRFUDREWOKFD-UHFFFAOYSA-N
rxn:2:121656:109227,CC(CCCC1CCCN(C)C1)NCC[C@@H]1C[C@H]1C1CC1,YTGNMBUCJCHMIB-HWMSQKFYSA-N
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rxn:2:138570:119935,CN1CC(CN2CCCCCC2CCNC2CCCc3cc(OCC4CC4)ccc32)C1,SVXRFUDREWOKFD-UHFFFAOYSA-N
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rxn:2:138570:135092,CN1CC(CN2CCCCCC2CCNC2CCCc3c(OCC4CC4)cccc32)C1,UANMDMXOXXDNCG-UHFFFAOYSA-N
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rxn:2:67039:135092,CN(CCC1CCOCC1)C1CCCCC1NC1CCCc2c(OCC3CC3)cccc21,PBQUIKNZBQPTGO-UHFFFAOYSA-N
rxn:2:67039:83993,CN(CCC1CCOCC1)C1CCCCC1NC1CCCc2ccc(OCC3CCC3)cc21,VLUUWMXSMGSLGC-UHFFFAOYSA-N
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rxn:2:80151:135092,CN1CCCCC1CCN1CCCCC1CNC1CCCc2c(OCC3CC3)cccc21,WXYPLJQEWLNTGI-UHFFFAOYSA-N
rxn:2:80151:83993,CN1CCCCC1CCN1CCCCC1CNC1CCCc2ccc(OCC3CCC3)cc21,QYQOTDHXHBSBCZ-UHFFFAOYSA-N
rxn:2:80951:127518,CC(C)N(C)C1CCN(CCNC2CCCC(OC3CC3)C2)C1,JIPWBFRSNVJJHK-UHFFFAOYSA-N
rxn:2:81316:172332,CC12CCC3c4ccccc4CCC3C1CCC2NCc1ccnc(OC2CCOCC2)c1,ZWXGOHVUTKOBGR-UHFFFAOYSA-N
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rxn:2:84662:172332,CC12CCC3c4ccccc4CCC3C1CCC2NCc1ccnc(OC2CCCC2)c1,GVOHDZCQBDJCIO-UHFFFAOYSA-N
rxn:2:85280:88365,CCCO[C@H]1CC[C@@](C)(N2CCC(NCCCN(C)C3CCCCC3C)CC2)CC1,COYBTHXOQJSKCM-HYCVOIKLSA-N
rxn:2:85659:123809,CCCCCN(C)C1CCCCCC1NC1(CCN(C)C)CC1,SJIFFEAUUCYYMH-UHFFFAOYSA-N
rxn:2:85659:75507,CCN(CCOC)C1CCCC1NC1(CCN(C)C)CC1,ODZLEHFEVCEOLV-UHFFFAOYSA-N
rxn:2:88365:104553,CCCO[C@H]1CC[C@](C)(N2CCC(NCCCN(C)C3CCCCC3C)CC2)CC1,COYBTHXOQJSKCM-PGDUUFKASA-N
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rxn:2:89164:127013,CCC1CCC(NCCN(C)C[C@@H]2CCCN2C)C1C,DOFMIZOLIAMJMV-PYCMUAIMSA-N
rxn:2:90333:131822,CCN1CCCC(ONC2CCCC2CCC2=NC(C)(C)CC(C)O2)C1,LZAUAYYHJMDWKT-UHFFFAOYSA-N
rxn:2:91482:110670,CC(C)c1nn(C2CCCN(C)C2)cc1CNC1CCC2SCCSC12,UUPGEHQNAGCEHV-UHFFFAOYSA-N
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rxn:1:43719:14943,CCOC1=CC2=CCC3C(CCC4(C)C3CCC4(O)c3cn(-c4ccc(Cl)c(I)c4)nn3)C2CC1,RBQIQPWUIAGGQQ-UHFFFAOYSA-N
rxn:1:43719:14959,CCOC1=CC2=CCC3C(CCC4(CC)C3CCC4(O)c3cn(-c4ccc(Cl)c(I)c4)nn3)C2CC1,GPKMNQLUHZYZGB-UHFFFAOYSA-N
rxn:1:45000:29569,COc1ccc2c(c1)CCC1C2=CCC2(C)C1CCC2(O)c1cn(CC2Cc3cc(C)cc(C)c3O2)nn1,TWFFUWOAECOIDS-UHFFFAOYSA-N
rxn:1:61827:14943,CCOC1=CC2=CCC3C(CCC4(C)C3CCC4(O)c3cn(-c4ccc(I)c(Br)c4)nn3)C2CC1,NZGFKOORSVDQTE-UHFFFAOYSA-N
rxn:2:103675:122411,Cc1cn(CCN(C)C)nc1NC1CCC(CC2CCCN(C)C2)CC1,SQUCWLCGDAFWFJ-UHFFFAOYSA-N
rxn:2:104771:127518,CC(C)N(C)C1CCN(CCNC2CC3CCCN3C(C)(C)C2)C1,IHCHJPCAQWFZRK-UHFFFAOYSA-N
rxn:2:108008:114423,CO[C@@H]1CC[C@@H](NC(C)c2cc(C)ccc2OCC2CCOCC2)[C@@H](F)C1,BCIXUFIHEVVULQ-YTXGITBZSA-N
rxn:2:113899:135534,CCC(Nc1onc(CN(C)C)c1C)C1CCN(C2CCCC2)CC1,QCSBLFNIXSQGMW-UHFFFAOYSA-N
rxn:2:115103:96294,Cc1oc(CNC2CC[C@H](C)N(C)C2)cc1COC1CCCC(C)C1,MOYBNQMDKKTJPS-YQLFWKPASA-N
rxn:2:115897:111089,Cc1nc(N(C)C2CCC(C)CC2)c(NC2CCCC(CN(C)C)C2)[nH]1,DVUITUAEHFYHOQ-UHFFFAOYSA-N
rxn:2:122376:120901,Cc1nc(N(C)C2CCCC2)c(NC2CCCCCC2N(C)Cc2ccccc2C)[nH]1,AHFHVZDWXAAXHY-UHFFFAOYSA-N
rxn:2:122411:69691,Cc1cn(CCN(C)C)nc1NC1CCN(C2CCC(C)CC2)CC1,ZBJXWAKPNUSVRF-UHFFFAOYSA-N
rxn:2:122411:96779,Cc1cn(CCN(C)C)nc1NC1CCN(C2CCCCC2C)CC1,AXOICUWAHLRINU-UHFFFAOYSA-N
rxn:2:127518:104771,CC(C)N(C)C1CCN(CCNC2CC3CCCN3C(C)(C)C2)C1,IHCHJPCAQWFZRK-UHFFFAOYSA-N
rxn:2:130220:158038,COCOc1ccc(C)cc1-c1cccc2c1C(NCC1CCCCC1OCC1CCCCO1)CO2,VTUKGCNTNVUXRQ-UHFFFAOYSA-N
rxn:2:69115:116244,Cc1ccc(C(Nc2nc(C)[nH]c2N(C)C2CCCCCC2)C2CCCC(C)C2)cc1,NKUGYSSANYNFTQ-UHFFFAOYSA-N
rxn:2:69691:122411,Cc1cn(CCN(C)C)nc1NC1CCN(C2CCC(C)CC2)CC1,ZBJXWAKPNUSVRF-UHFFFAOYSA-N
rxn:2:71073:97918,COCOC1CCC(NCCC2(c3cc4c(cc3C)OCO4)COC2)C1,PWAHORAOTHEGNX-UHFFFAOYSA-N
rxn:2:72997:88818,COCOCC1CCCC1NCCOC(C)c1cc2c(cc1C)OCCO2,DVYFRIHUJLIGRB-UHFFFAOYSA-N
rxn:2:73165:95484,COCCN1CCC(NCCN2CCC[C@H]2CN(C)C)C(C)C1,GWCGAHYIPNRTBB-ADKAHSJRSA-N
rxn:2:74555:134018,CC(C)CCN1CCC(N[C@]2(C)C[C@H](N(C)C)C2)CC1,PAZPDWZXAMSVTF-CALCHBBNSA-N
rxn:2:75272:137019,COC1C(C)C(NCc2cc(COC3CCCCCC3)on2)CC2OC(c3ccccc3)CCC21,HJRBFJQVLVVPPM-UHFFFAOYSA-N
rxn:2:80427:94193,Cc1nn(CCN(C)C)c(NCC2CCCN2CC2CC2)c1C1CCC1,SQTTULYRVPIZNY-UHFFFAOYSA-N
rxn:2:89839:128136,COCCOC1CCCCC1NC(CSC)c1cc2c(cc1C)OCO2,IWDKNEAFTMVVKT-UHFFFAOYSA-N
rxn:2:91227:98438,CN(c1cc(NC2CCCC([Si](C)(C)C)C2)ncn1)[C@@H]1CCCC[C@H]1F,YUJHXVXHWMTJSA-OPQOLIRYSA-N
rxn:2:93066:123131,CN(C)C1(C)CCC(NCCC#CCN2CCC2)CC1,GDLJSUXMZYWIST-UHFFFAOYSA-N
rxn:2:94905:143651,COCOc1ccc(C)cc1-c1cccc2c1CCC2NCC1CCC(COC2CCCCC2)O1,YRORPKSRMQLPIQ-UHFFFAOYSA-N
rxn:2:96294:115103,Cc1oc(CNC2CC[C@H](C)N(C)C2)cc1COC1CCCC(C)C1,MOYBNQMDKKTJPS-YQLFWKPASA-N
rxn:2:96779:122411,Cc1cn(CCN(C)C)nc1NC1CCN(C2CCCCC2C)CC1,AXOICUWAHLRINU-UHFFFAOYSA-N
rxn:2:97220:96779,Cc1nn(CCN(C)C)cc1NC1CCN(C2CCCCC2C)CC1,WLPOZEWDYMFUBB-UHFFFAOYSA-N
rxn:2:97918:71073,COCOC1CCC(NCCC2(c3cc4c(cc3C)OCO4)COC2)C1,PWAHORAOTHEGNX-UHFFFAOYSA-N
rxn:2:98438:91227,CN(c1cc(NC2CCCC([Si](C)(C)C)C2)ncn1)[C@@H]1CCCC[C@H]1F,YUJHXVXHWMTJSA-OPQOLIRYSA-N
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rxn:1:61916:4381,C[C@@]12C=CCC1C1CC[C@H]3C[C@@H](n4cc(CNc5ccc(Cl)c(F)c5)nn4)CC[C@]3(C)C1CC2,PREGSBWXTXHCOZ-QABABBBSSA-N
rxn:2:100355:124834,CCC1COCCN1CCCC(C)N[C@H](COC)C1CCC1,PHDFSAWDGDSADY-VMWRSERWSA-N
rxn:2:107230:117932,CN1CCC2C(C1)c1ccccc1C2NCc1cc(CC2CC2)n(C2CCCCC2)n1,WTRVAPUPJYKZME-UHFFFAOYSA-N
rxn:2:109523:69916,CCCC(CN1CCC(C)C1)NC1C(C)C(OC)C12CCC2,JJHFZOGACNEDGN-UHFFFAOYSA-N
rxn:2:109523:70196,CCC1COC(C)CN1CCCC(C)NC1C(C)C(OC)C12CCC2,VEDRJLKUXHZXFJ-UHFFFAOYSA-N
rxn:2:109523:76442,CCN1CCC(N(C)CCC(C)NC2C(C)C(OC)C23CCC3)CC1,AHTPSLZDORTCSR-UHFFFAOYSA-N
rxn:2:109523:85798,CCC1CCCCCN1CCC(C)NC1C(C)C(OC)C12CCC2,CDYRJXZFZUPYDJ-UHFFFAOYSA-N
rxn:2:109523:94672,CCC(CN(CC)C1CCCCC1)NC1C(C)C(OC)C12CCC2,LVDKGUCYQSOFPS-UHFFFAOYSA-N
rxn:2:111635:139433,CC1CCCC(OCc2cccc(NC3CCCCC3CC3CC3)c2)C1,OUGPSYMAXMGSTF-UHFFFAOYSA-N
rxn:2:116028:140687,CN(CC1CC1)CC1CCCCCC1NCc1ccnc(OCC2CCOCC2)c1,RBIFWDIKHCPGGM-UHFFFAOYSA-N
rxn:2:117511:123368,COC(CNC1CCSc2ccc(OC(C)C)cc2C1)CC1CCCO1,JANQISPQSQVKQE-UHFFFAOYSA-N
rxn:2:117511:147498,COc1ccc(C(NCC(CC2CCCO2)OC)C2CC2c2ccc3c(c2)OCO3)cc1,KYVKKIBGFVGEDL-UHFFFAOYSA-N
rxn:2:117932:131642,CN1CCC2C(C1)c1ccccc1C2NCc1cc(CC2CCC2)nn1C1CCCC1,OLHHQXGYIWYNFT-UHFFFAOYSA-N
rxn:2:117932:141701,CN1CCC2C(C1)c1ccccc1C2NCc1cc(CC2CCCC2)nn1C1CCC1,CHZXLRNZKVKHRF-UHFFFAOYSA-N
rxn:2:119108:133774,CN1C2CCC(Nc3nnc(C45CC6CC(CC(C6)C4)C5)[nH]3)C1CC2,GGZBPZFETJTCIX-UHFFFAOYSA-N
rxn:2:119759:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NC(CC1CCCCC1)C1COCCO1,MQDTYKDCEMHBSR-UHFFFAOYSA-N
rxn:2:124145:122201,COC1(CNC(COC2CCOCC2)c2ccc(C)s2)CCC(C)C1,GLVVFHMYRZTCHR-UHFFFAOYSA-N
rxn:2:132803:133459,CCN1CCC(CNC2CCC(C)CC2CCOC)(N2CCOCC2C)CC1,LOTSEFKADDYBQE-UHFFFAOYSA-N
rxn:2:139109:171734,C[C@]12CCC3c4ccccc4CCC3C1CCC2Nc1nnc(CC2CCCCC2)o1,JYNNGDZTPCCCPZ-JYZDCQSHSA-N
rxn:2:139433:136997,CC1CCCC(OCc2cccc(NC3CCC(CC4CCOCC4)CC3)c2)C1,JWFOWCQRSYBPOZ-UHFFFAOYSA-N
rxn:2:140330:102539,CN1CC[C@H](N(C)CCNC2CCC3CCCC2O3)C1,MLIGQZDRZRXOSU-CUUNVARJSA-N
rxn:2:141701:117932,CN1CCC2C(C1)c1ccccc1C2NCc1cc(CC2CCCC2)nn1C1CCC1,CHZXLRNZKVKHRF-UHFFFAOYSA-N
rxn:2:66280:70196,CCC1COC(C)CN1CCCC(C)NC1CC(OC)C12CCC2,ACZAVIJLWFGNQK-UHFFFAOYSA-N
rxn:2:69216:169651,COc1cc2c(cc1-c1cccc(OC3CC3)c1)CCC2NCC(C)OCC1CCCO1,JKPVOTUTIAGTEM-UHFFFAOYSA-N
rxn:2:69585:86625,COC(CCNC1CCCC1CCc1ccc2c(c1)OCO2)c1ccc2c(c1)OCCCO2,AYQUHZRIKNDSQH-UHFFFAOYSA-N
rxn:2:69916:109523,CCCC(CN1CCC(C)C1)NC1C(C)C(OC)C12CCC2,JJHFZOGACNEDGN-UHFFFAOYSA-N
rxn:2:70196:109523,CCC1COC(C)CN1CCCC(C)NC1C(C)C(OC)C12CCC2,VEDRJLKUXHZXFJ-UHFFFAOYSA-N
rxn:2:70196:88104,CCC1COC(C)CN1CCCC(C)NCC1C(OC)C12CCCC2,FWFCCVLPIVAJJV-UHFFFAOYSA-N
rxn:2:71417:112657,CN1CCC(c2ccc(N3CCC(NCCC4CC5CC5C4)C3)nn2)C1,ZYKBYTOZZDYBQP-UHFFFAOYSA-N
rxn:2:73519:114542,Cn1cccc1C(COCC1CCOC1)NCCC1CC2(CCC2)C1,MIQHIDOECDWJFK-UHFFFAOYSA-N
rxn:2:73519:118124,Cn1cccc1C(COCC1CCOC1)NOCC1CCCCN1C1CCCCC1,NSKVGKVUDODBFL-UHFFFAOYSA-N
rxn:2:73519:98203,Cn1cccc1C(COCC1CCOC1)NCCC1CC2(CCCC2)C1,SFDGPXWATIUNKW-UHFFFAOYSA-N
rxn:2:75727:128489,CC(C)CSCCNC1CCN(C)C2(CCOCC2)C1,MGCGCLHPLCGYLT-UHFFFAOYSA-N
rxn:2:76442:109523,CCN1CCC(N(C)CCC(C)NC2C(C)C(OC)C23CCC3)CC1,AHTPSLZDORTCSR-UHFFFAOYSA-N
rxn:2:78834:139433,CC1CCCC(OCc2cccc(NC3CCOC34CCOCC4)c2)C1,WNLRZFCILWYFKH-UHFFFAOYSA-N
rxn:2:79656:135230,CN1OC2CCCC(NCc3cc4c(nc3OC3CCC3)CCC4)C2C1c1ccccc1,HXBVRMYJXIOTEI-UHFFFAOYSA-N
rxn:2:83637:123131,CN(C)C1(C)CCC(NCCC#CCN2CCCC2)CC1,GQHWJKJUMRHULD-UHFFFAOYSA-N
rxn:2:85798:109523,CCC1CCCCCN1CCC(C)NC1C(C)C(OC)C12CCC2,CDYRJXZFZUPYDJ-UHFFFAOYSA-N
rxn:2:86625:128544,COC(CCNC1CCCC1CCc1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCCO2,OEDIMZDWZVMAKI-UHFFFAOYSA-N
rxn:2:86625:69585,COC(CCNC1CCCC1CCc1ccc2c(c1)OCO2)c1ccc2c(c1)OCCCO2,AYQUHZRIKNDSQH-UHFFFAOYSA-N
rxn:2:86625:85154,COC(CCNC1CCCCC1CCc1ccc2c(c1)OCO2)c1ccc2c(c1)OCCCO2,ZTVHTXATRXNHPQ-UHFFFAOYSA-N
rxn:2:88104:70196,CCC1COC(C)CN1CCCC(C)NCC1C(OC)C12CCCC2,FWFCCVLPIVAJJV-UHFFFAOYSA-N
rxn:2:91160:93066,CN(C)CCN(C)C1CCC(NCCC#CCN2CCC2)CC1,JFGORYQCMAORHB-UHFFFAOYSA-N
rxn:2:91160:95443,CN(C)CCN(C)C1CCC(NCC#CCN2CCC2)CC1,OHTKLBDYTFSTPE-UHFFFAOYSA-N
rxn:2:93066:91160,CN(C)CCN(C)C1CCC(NCCC#CCN2CCC2)CC1,JFGORYQCMAORHB-UHFFFAOYSA-N
rxn:2:94672:109523,CCC(CN(CC)C1CCCCC1)NC1C(C)C(OC)C12CCC2,LVDKGUCYQSOFPS-UHFFFAOYSA-N
rxn:2:97059:138699,CCN(CC)CC(C)(C)NC(CCOC)C1CCCC1,UGXPYBOLCZKTLD-UHFFFAOYSA-N
rxn:2:99164:139433,CC1CCCC(OCc2cccc(NC3CCOC4(CCCCCCC4)C3)c2)C1,ITGPDYBSFBKTSV-UHFFFAOYSA-N
0145123923D7E067_9ADC852CAB1A3B76_6035_UN,CC2CCCC(C)(OC1=C(C(C)(C)C)C=C(C=C1Br)I)C2,KXWSMYPWGKJYBY-UHFFFAOYSA-N
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CC13411D742AE0D2_510BECF8522A3B07_6041_DP,CN1CCC[C@H]1C2=C(N=CC=C2)NCC3(CNC3)C4=NC=C(C=C4)F,OJBCBBKVLHWMSD-INIZCTEOSA-N
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CD3157833DED2003_21A7EC17F6ADBA5B_6026_UN,[S](=O)(=O)(C1=C(C=CC=C1)CC#N)NC2=CC(=C(C=C2)F)C3CC3,UJKJCNQXJOOORN-UHFFFAOYSA-N
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DA8D658A543038EA_A19BE5659F14D388_6029_UN,COC1=C(C(=CC(=C1)CN[S](C2=C(C=CC(=C2F)[N](=O)=O)F)(=O)=O)CC=C)OC,ZYFDDPKKYHSLJC-UHFFFAOYSA-N
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DEA11E150898121A_8A191C78AEE364FD_6035_UN,O([C@@H]2CC1(CCC1)OC3=C2C=C(C=C3)F)C4=CC=CC5=C4OC(C)(C)C5,MYGVVIKUAIZCER-LJQANCHMSA-N
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E234CD06173572D5_8D548740F12FDAAC_6043_UN,C1(=CSC2=C1C=C(C=C2)C#N)N[S](=O)(=O)C3=CC4=C(C=C3)[NH]C=C4,MXRDZUMFLSPSBP-UHFFFAOYSA-N
E25AA206CF8E126A_93751A139E86B5CD_6026_UN,COCC1=CC(=CC(=C1)Cl)[S](=O)(=O)NC2=C(COC)C=C(C=C2)[N](=O)=O,ZKRCZKWMMBGHRJ-UHFFFAOYSA-N
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E5D8707272DE3D01_8466D313C9786D96_6041_UN,CC1=N[N](C)C2=C1C(=CC=N2)NC(C)(C)CC3=CC4=C(C=C3)CCCC4,SVDPSCOHAZASIB-UHFFFAOYSA-N
E6EEF9D7DCF509A6_4015069B673028B1_6029_UN,COC1=C(C=CC(=C1)CN(C)C)N[S](C3=C(OC2=CC=C(F)C=C2)C=CC(=C3)[S](=O)(=O)Cl)(=O)=O,WIIQDDUHJKYVBB-UHFFFAOYSA-N
E70ED5DA9D582A8D_BC63AFC55702C1D0_6034_DP,COC1=CC2=C(C=C1)[N](C3=C2CCNC3C5=C4C=CC=CC4=CC=C5)CC6COCCNC6,VVSRFDSMKRJEBB-UHFFFAOYSA-N
E82DAE6859848C08_D802F973AEB5FF32_6029_UN,COC1=C(C(=CC(=C1)CN[S](C2=C(C(=CC(=C2)O)F)Cl)(=O)=O)CC=C)OC,FMZONAOKEYIHHJ-UHFFFAOYSA-N
E938D4BBFE1B18F7_62DDA5B89D25A8C8_6026_UN,[S](=O)(=O)(C2=C1OCCC1=CC(=C2)Br)NC4(C3=CC=C(OC)C=C3)CCCC4,WYPLYZKKNBXSPN-UHFFFAOYSA-N
EAFD1486F24448C0_F08EA1B634A1CF5A_6041_DP,COC1(COC1)C2=CC=C(C=C2)N[C@]34CC[C@H]3CNC4,GTGLSKIIUWZZNS-ZFWWWQNUSA-N
EC6B3E4F5AEB6370_9C1DADCDD2A8D2D3_6043_UN,C1(=CC2=C(C=C1)CC3=C2C=CC=C3)N[S](C5=CC4=C(C=CC(=C4)OC)CC5)(=O)=O,JKBQRBCXJRRXDH-UHFFFAOYSA-N
EEFBB57B8C8AF846_D0902FD067F54D58_6028_UN,N(C1C3C2CC(CC(C1)C2)C3)[S](C4=CC(=C(C=C4)Cl)F)(=O)=O,KXDSJWHVYBMSJH-UHFFFAOYSA-N
EFD3F051CCCBFF9B_3F0618F32BB49912_6028_UN,COC2=C1C=CC=C(C1=CC=N2)N[S](C3=CC4=C(C=C3)OCC4)(=O)=O,WWUQRIGLIRUKJM-UHFFFAOYSA-N
EFE7D5371392D967_8579036888E48A8D_6035_UN,O(C1(CC1)C2=CC=CC=C2)C4=C3C=CC=CC3=C(C)C=C4,KVPJVMJBKHAFIW-UHFFFAOYSA-N
F1622148AC93428C_4F8D015B774888A4_6041_DP,CC1=CC(=C(S1)[Si](C)(C)C)NCC2(CNC2)C3=NC=C(C=C3)F,HLVGYQZFINECJG-UHFFFAOYSA-N
F3CB816C6807CCC1_0DEBC496D72D31C1_6034_UN,COC1=CC2=C(C=C1)N(C=C2C3CCNCC3)C[C@@]4(C)COC[C@H]5CCCN45,GFEHEBUQGDAEHS-JPYJTQIMSA-N
F47FA970551D54A7_8DE641FD3C927093_6041_DP,CC1=CC2=C(C(=C1)C)N=C(C=C2C)NC[C@@H]3CN[C@@H]4CCCC[C@H]34,VNKUGUNQZQIIOM-YQVWRLOYSA-N
F4EA34828555413C_6CB2FE8FFFBABAA3_6004_UN,O=[N](=O)C1=C(C=CC(=C1)C3=C2OCCC2=CC=C3)C#N,FWNOHMUFKJMORP-UHFFFAOYSA-N
F6697D8748343DD3_CD82509925939E77_6035_UN,COCC3(COC2=CC=C(C1=NC(=CS1)C(C)(C)C)C=C2)CCCCO3,GLIWTRFABZFGIP-UHFFFAOYSA-N
F853C4DF98C8E5CD_3CD1F168B2840FEA_6039_UN,CC(OCC2=CC1=C(C=CC(=C1)C)N=C2)(CC3CO3)C4CC4,KJMAIYRUDRUQGG-UHFFFAOYSA-N
F9306E55D5744F6C_8878684AFA7D663D_6041_UN,COC1(COC1)C2=CC=C(C=C2)NC3=CC5=C(C=C3)OC4(CCC4)CC5,FHZUEVZSZXSCHF-UHFFFAOYSA-N
FB3137C23AF7C84E_13DB997A614275D2_6029_UN,COC1=C(C(=CC(=C1)CN[S](C2=CC=CC(=C2I)F)(=O)=O)CC=C)OC,OMOTYKROJTXIRY-UHFFFAOYSA-N
FCDDAA7BFD47B501_9BA10C5933DD3633_6034_UN,OC1=C(C4=C(N1CC2(F)CNCC23COC3)C=CC=N4)C#N,OKUTWEKJPMVVHH-UHFFFAOYSA-N
FD6C9B14A9927007_CC1B57D6D1A9DCD9_6035_DP,N4C(COC3=CC1=C([N](C)C2=C1CCCC2)C=C3)COC4(C)C,FLGKERUTFBSYCM-UHFFFAOYSA-N
FE67D0834BD3A767_03EA3910AFA36D92_6035_UN,O([C@H]1CCC2=C1C=C(C=C2)Br)C3=CC=CC4=C3OC(C)(C)C4,AAEAUXPXPVUBTH-INIZCTEOSA-N
rxn:2:100942:101496,CCc1nn(C(C)(C)C)c2c1C(NOCC1CCCN1c1ccc3c(c1)OCO3)CCCO2,PRBBNBCGRHBDRZ-UHFFFAOYSA-N
rxn:2:101496:100942,CCc1nn(C(C)(C)C)c2c1C(NOCC1CCCN1c1ccc3c(c1)OCO3)CCCO2,PRBBNBCGRHBDRZ-UHFFFAOYSA-N
rxn:2:101898:107200,CN1CCCN(C2CC2)C(CCNC2COc3cc4c(cc32)CCC4)C1,BGZFEAYMGMHYMO-UHFFFAOYSA-N
rxn:2:102161:152338,COc1ncccc1-c1ccc2c(c1)OCCC2NCC1CCCCN1CC1CCCO1,ICZDESONZPVXAO-UHFFFAOYSA-N
rxn:2:103507:130830,COc1cccc2c1CC1(CCCC1)C2NC1c2ccccc2OCC1OCC1CCCO1,YSERAXNJLZCYCX-UHFFFAOYSA-N
rxn:2:103947:130436,CN1[C@H]2CCC(Nc3nnc(C45CC6CC(CC(C6)C4)C5)s3)[C@@H]1CC2,LRGIUNUMUAXVOI-UAQOUZJVSA-N
rxn:2:104771:123566,CN(Cc1ccc(NC2CC3CCCN3C(C)(C)C2)nc1)C1CCSC1,AQGDXIRKNTULRH-UHFFFAOYSA-N
rxn:2:106480:147636,COc1cccc2c1OCCC(CN1CCOCC1)C2NCc1nc2c(o1)CCSC2,LCLDJYDEEFNDIR-UHFFFAOYSA-N
rxn:2:106534:133774,CN1C2CCCC1C(Nc1nnc(C34CC5CC(CC(C5)C3)C4)[nH]1)CC2,CWQQATKUMXMVJD-UHFFFAOYSA-N
rxn:2:108814:96937,CCC(NCC1(OCC2CCCCO2)CCCCCC1)c1ccc2c(c1)CCCO2,BNPHCLZEVGYRAO-UHFFFAOYSA-N
rxn:2:109460:142888,COc1ccc2c(c1)OC1(CCC(F)(F)CC1)CC2Nc1cc(C)ccc1OCC1CCCCO1,IHMFAZIZJREXKA-UHFFFAOYSA-N
rxn:2:114792:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2Nc1cc(C2CCCO2)no1,ZJNMRANCPRRIOI-UHFFFAOYSA-N
rxn:2:114951:149628,COC1CCOC2(CCCN(CCCNC3CCCc4ccc(-c5cccc6c5CCO6)cc43)C2)C1,HDBWXMHHXPXZNO-UHFFFAOYSA-N
rxn:2:115778:138382,CCC(NCCCN1CCOCC2CCCC21)c1cc(OC)c2c(c1)OCO2,YDVAOLADBOUJHF-UHFFFAOYSA-N
rxn:2:117511:171417,COC(CNC1CCCc2c(C)cc(-c3ccc4c(c3)OCO4)c(C)c21)CC1CCCO1,ZJSAICOPJPCYMD-UHFFFAOYSA-N
rxn:2:118727:126348,COc1ccc2c(c1)OC1(CCCC1)CC2NCC1CCN(Cc2ccc3c(c2)OCO3)CC1,PLVRYERLGXWCSD-UHFFFAOYSA-N
rxn:2:119024:114556,COc1ccc2c(c1OC)C(NC1(C3(c4ccc5c(c4)OCCO5)COC3)CC1)CCO2,HIXYOTKJYCTNBR-UHFFFAOYSA-N
rxn:2:126348:127114,COc1ccc2c(c1)OC1(CCCC1)CC2NCC1(c2ccc3c(c2)OCO3)CCOCC1,QHIUKQAVAVYWEG-UHFFFAOYSA-N
rxn:2:128282:162898,COc1cc2c(cc1-c1ccc3c(c1)CCO3)CCC2NCC1CCCC2(CCOCC2)O1,VAOJLGCDXCUMHD-UHFFFAOYSA-N
rxn:2:128361:162898,COc1cc2c(cc1-c1ccc3c(c1)CCO3)CCC2NCC1CCC2(CCOCC2)CO1,JMZKYUBCGLOZNX-UHFFFAOYSA-N
rxn:2:128815:147232,COc1ccc2cc(-c3ccc4c(c3)CCC(NCCCN3CCC(N5CCCCC5)CC3)C4)[nH]c2c1,LWAJAYUFAQWHPG-UHFFFAOYSA-N
rxn:2:130436:103947,CN1[C@H]2CCC(Nc3nnc(C45CC6CC(CC(C6)C4)C5)s3)[C@@H]1CC2,LRGIUNUMUAXVOI-UAQOUZJVSA-N
rxn:2:130601:140674,Cc1nn(C(C)(C)C)c2c1C(NOCCCc1ccc3c(c1)OCCCO3)CCCO2,YHWXKHUBKHHOCM-UHFFFAOYSA-N
rxn:2:130830:103507,COc1cccc2c1CC1(CCCC1)C2NC1c2ccccc2OCC1OCC1CCCO1,YSERAXNJLZCYCX-UHFFFAOYSA-N
rxn:2:134393:96462,CCO[C@H]1CC[C@](C)(N2CCC(NCC3(c4cccc(OC)c4)CCOCC3)CC2)CC1,KZAHKBJBWCGVBP-YOCNBXQISA-N
rxn:2:140524:67296,COc1cc2c(cc1NC(C)c1ccc3c(c1)OCCOCCOCCO3)OCCCO2,AOBBQGWPLXBEFZ-UHFFFAOYSA-N
rxn:2:143541:168483,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2Nc1cc(-c2ccc3c(c2)OCCCO3)no1,GMFBEIATSOLQEY-UHFFFAOYSA-N
rxn:2:168483:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2Nc1cc(-c2ccc3c(c2)OCCCO3)no1,GMFBEIATSOLQEY-UHFFFAOYSA-N
rxn:2:66577:86625,COC(CCNC1CCCC1=NC(C)C)c1ccc2c(c1)OCCCO2,KNBFHGVQQZTIQX-UHFFFAOYSA-N
rxn:2:67296:140524,COc1cc2c(cc1NC(C)c1ccc3c(c1)OCCOCCOCCO3)OCCCO2,AOBBQGWPLXBEFZ-UHFFFAOYSA-N
rxn:2:67526:86625,COC(CCNC1CC2(CCCCC2)Oc2cccnc21)c1ccc2c(c1)OCCCO2,YTOLRFFZHXBZMT-UHFFFAOYSA-N
rxn:2:68597:142714,COC1CCC2(CC1)CC(NCCc1ccc(Cc3ccc4c(c3)CCO4)o1)CCO2,YJQJHDWJLUWFHU-UHFFFAOYSA-N
rxn:2:69020:163359,CO[C@@H]1[C@@H](NC(C#CN2CCOCC2)c2cc(C)ccc2C)COC12CCOCC2,SAOIULYHDKVYRG-ATTQYFOMSA-N
rxn:2:71548:101606,C[Si]1(C)CCC(NCCN2CCC2c2ccc3c(c2)OCCCO3)CC1,BAEPKXQFUOFIQJ-UHFFFAOYSA-N
rxn:2:73197:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NOCc1ccc2c(c1)OCO2,CXBRRNUBIIUORS-UHFFFAOYSA-N
rxn:2:74132:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCC1(C)COCC2CCCN21,WLCFAXXEGOQPGA-UHFFFAOYSA-N
rxn:2:76453:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCc1cnc2c(c1)COCC2,HPIORKBLTHJAPI-UHFFFAOYSA-N
rxn:2:77115:113251,COC(NC1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)C1)c1ccc(C)o1,UCCJBUVHSJXBDT-RSQPUNRPSA-N
rxn:2:77413:145434,COc1cccc2c1OCCC(CN1CCCCC1)C2Nc1nn(C)c2c1COCC2,AZBHGWXFJYQXHY-UHFFFAOYSA-N
rxn:2:80978:157322,CCN1CCC(NCC2C(OC)C23CCOCC3)CC1(C)c1ccc2c(c1)OCO2,XXTCPNMRCYJBIN-UHFFFAOYSA-N
rxn:2:82358:91894,COc1cc(C(C)NOCC2CCCCN2C(C)(C)C)cc2c1OCO2,XKQFTLRMLQWHJO-UHFFFAOYSA-N
rxn:2:86335:71349,COCCN1CCCC1CNc1cccc(C2(C3CCCN(C)C3)COC2)c1,ZSYWUDZWVJUEIM-UHFFFAOYSA-N
rxn:2:86625:138465,COC(CCNC1CCC12CC1(CCC1)C2)c1ccc2c(c1)OCCCO2,SAMSWOQUGMIRTQ-UHFFFAOYSA-N
rxn:2:86625:67526,COC(CCNC1CC2(CCCCC2)Oc2cccnc21)c1ccc2c(c1)OCCCO2,YTOLRFFZHXBZMT-UHFFFAOYSA-N
rxn:2:86625:85871,COC(CCNC1CC2(CCCC2)Oc2ccc(C)cc21)c1ccc2c(c1)OCCCO2,QVMVZHBWRYQNSK-UHFFFAOYSA-N
rxn:2:87199:137444,COc1cc2c(cc1OC)C(NCCC1(c3ccc4c(c3)OCCCO4)COC1)CCO2,DXTFRHVQVBPPNQ-UHFFFAOYSA-N
rxn:2:88104:157322,CCN1CCC(NCC2C(OC)C23CCCC3)CC1(C)c1ccc2c(c1)OCO2,NZIGYBHPIGUROW-UHFFFAOYSA-N
rxn:2:89524:137444,COc1cc2c(cc1OC)C(NCC(c1ccc3c(c1)OCO3)N1CCC(C)C1)CCO2,LXFZHQBPDQBDFZ-UHFFFAOYSA-N
rxn:2:91771:106446,COc1ccc2c(c1)OC(C1CC1)CC2NOCC1CCCCN1CC1CCCO1,NDVMOXPTGJRABO-UHFFFAOYSA-N
rxn:2:91771:152338,COc1ncccc1-c1ccc2c(c1)OCCC2NOCC1CCCCN1CC1CCCO1,ZWGIQRYXQDFMCU-UHFFFAOYSA-N
rxn:2:98199:101737,COc1ccc2c(c1)OCCCCC2NCCN1CCOC(c2ccc3c(c2)CCC3)C1,RUAIMONAYXSHSH-UHFFFAOYSA-N
rxn:2:99530:119024,COc1ccc2c(c1OC)C(NCC(c1ccc3c(c1)OCCCO3)C1COC1)CCO2,XOIAJZMPTQQSSB-UHFFFAOYSA-N
017C30A44D7723EC_604D64B98A2B388C_6029_UN,N(C1=CC(=NC=C1)OC2=CC=CC=C2)[S](C3=CC=CC(=C3)P(N(C)C)N(C)C)(=O)=O,UKPXMORXHFIVOI-UHFFFAOYSA-N
03D8ACA843B65B7C_5CBD1D864BC91DEC_6041_UN,FC2=C1C=CC=CC1=C(C=C2)NCC3(N(C)C)CCCCCC3,XGJXJVPKBZJUGR-UHFFFAOYSA-N
04DCEB13C4959BE2_0FA00C6CD9C859AF_6035_UN,NC34CC(COC2=C1C=CC=CC1=CC=C2Br)(C3)OC45CCC5,LLZZALGVDBQHGK-UHFFFAOYSA-N
0520FE75A8B6A9FD_0C688CFE905F1033_6041_UN,O=[N](=O)C1=CC(=C(C=C1)NC2=CC3=C(C=C2)COC3)C#N,OSPKVMWMKOVLCJ-UHFFFAOYSA-N
0520FE75A8B6A9FD_A1F45AD522304F8D_6041_UN,O=[N](=O)C1=CC(=C(C=C1)NC2=CC3=C(C=C2)COC3)C#N,OSPKVMWMKOVLCJ-UHFFFAOYSA-N
067BACA44D3967E9_CC0ECA85C05C1C1E_6038_UN,CC1=CC(=C(C)S1)NC(C2=C(C=C([S](C)(=O)=O)C=C2)[N](=O)=O)=O,RAXJBPNYSUBHGX-UHFFFAOYSA-N
07F072EF068E019D_8B607F8AF3CE128D_6038_DP,N2CC[N]1N=CC(=C1C2)SC(=O)C=CC4=CC3=C(C=CC=C3)OC4,CBOXCSYUQCTNFK-UHFFFAOYSA-N
090EAF7C6E0A6A40_04F17FD25C4C3059_6041_DP,C1(=CC=C(C=C1)CN2CCCCC2)NCC3NCCN(C)C3,NIPOYLRMCZLQDF-UHFFFAOYSA-N
090EAF7C6E0A6A40_FB01146E6C2D831F_6041_DP,C1(=CC=C(C=C1)CN2CCCCC2)NCC3NCCN(C)C3,NIPOYLRMCZLQDF-UHFFFAOYSA-N
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rxn:2:101636:118786,Cc1ccc2c(c1)CC(CCNC1CCC(OC3CCCCC3)CC1)O2,SRRDCJKRJGYPJO-UHFFFAOYSA-N
rxn:2:102071:134315,CN1CCc2nn(CC3CCC3)c(CNC3CCCCc4cc5c(cc43)OCO5)c2C1,UCRJPKGUAOLXBQ-UHFFFAOYSA-N
rxn:2:102071:138570,CN1CC(CN2CCCCCC2CCNC2CCCCc3cc4c(cc32)OCO4)C1,XKERJILWLGNBOS-UHFFFAOYSA-N
rxn:2:103757:145434,COc1cccc2c1OCCC(CN1CCCCC1)C2NCC1OCC2(CC2)c2sccc21,SZKRYCGLYNVGJY-UHFFFAOYSA-N
rxn:2:108023:166946,COc1cc2c(cc1-c1ccc(C3CC3)nc1)CCC2NCC1CCC2(CCOCC2)O1,LWUXPBMZOBSEEF-UHFFFAOYSA-N
rxn:2:111499:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCC1OCC2(CCCC2)c2ccsc21,ZYZWJWXILAYWMQ-UHFFFAOYSA-N
rxn:2:114147:112930,Cn1ccc(C(CN2CCCCCCC2)NC[C@H]2C[C@@H](N(C)C)C2)c1,FSRCOJXDCLVQEK-NLPULJSOSA-N
rxn:2:115474:142782,COc1cc(-c2cccc3c2CCCC3)cnc1C(C)NCCC1COCC2(CCC2)O1,TWUQFUICWAMAIJ-UHFFFAOYSA-N
rxn:2:115474:166946,COc1cc2c(cc1-c1ccc(C3CC3)nc1)CCC2NCCC1COCC2(CCC2)O1,ZOVSOSNIQKJAAC-UHFFFAOYSA-N
rxn:2:116028:122483,CN(CC1CC1)CC1CCCCCC1Nc1cccc(C23CC(F)(C2)C3)c1,WUUMREKBFOQKIG-UHFFFAOYSA-N
rxn:2:120030:139821,COCCC(NC1CCCCC1CN1CCOC2CCCC21)c1cccc2ccccc12,QTXXWFGBZJXNNT-UHFFFAOYSA-N
rxn:2:122483:116028,CN(CC1CC1)CC1CCCCCC1Nc1cccc(C23CC(F)(C2)C3)c1,WUUMREKBFOQKIG-UHFFFAOYSA-N
rxn:2:124608:143541,COc1ccc2c(c1)OCCC(CN1CCCCC1)C2NCC1OCC2(CC2)c2ccsc21,KQXPHORUOARGKV-UHFFFAOYSA-N
rxn:2:126065:124156,COc1ccc(C)cc1C(CC1CCCC1)NCCN(C)CC1CCOCO1,MWRWMRDFWJVTAN-UHFFFAOYSA-N
rxn:2:128282:166946,COc1cc2c(cc1-c1ccc(C3CC3)nc1)CCC2NCC1CCCC2(CCOCC2)O1,WVSZWZPEFMMXDA-UHFFFAOYSA-N
rxn:2:128361:166946,COc1cc2c(cc1-c1ccc(C3CC3)nc1)CCC2NCC1CCC2(CCOCC2)CO1,DAEMETIQPMDXNT-UHFFFAOYSA-N
rxn:2:134315:102071,CN1CCc2nn(CC3CCC3)c(CNC3CCCCc4cc5c(cc43)OCO5)c2C1,UCRJPKGUAOLXBQ-UHFFFAOYSA-N
rxn:2:138570:102071,CN1CC(CN2CCCCCC2CCNC2CCCCc3cc4c(cc32)OCO4)C1,XKERJILWLGNBOS-UHFFFAOYSA-N
rxn:2:138570:154580,CN1CC(CN2CCCCCC2CCNC2CCCc3c2n(C)c2ccccc32)C1,ATALBZLOUHXFSV-UHFFFAOYSA-N
rxn:2:139119:88395,Cn1cccc1C(COC1CCCC1)Nc1nc2c(s1)CCCCCCCCCC2,MIHGFNDKYUHOKA-UHFFFAOYSA-N
rxn:2:141068:92710,FC12CCCC(CC(Nc3ccc(N4CCCC5CCCCC54)cn3)C1)C2,CFYJSAVSEXCNKM-UHFFFAOYSA-N
rxn:2:141555:85154,CN1CCCC(CC2CCC(NC3CCCCC3CCc3ccc4c(c3)OCO4)CC2)C1,GNQWNACOKZUXBF-UHFFFAOYSA-N
rxn:2:142061:90956,Cc1ccc(CN(C)C2CCCCC2NCCN2CCC[C@H](F)C2)cc1,BMHVPYJIOZYSJM-HWELCPFYSA-N
rxn:2:145986:135458,COc1ccc2c(c1)c1c(n2CCNC(CN2CCCCCC2)c2ccc3c(c2)CCC3)CCC1,AEZLPKAWHCJTEU-UHFFFAOYSA-N
rxn:2:67729:102071,CN1CCC(CC2CCN(CCNC3CCCCc4cc5c(cc43)OCO5)CC2)CC1,FQZBQWFTTPIBPJ-UHFFFAOYSA-N
rxn:2:67729:84739,CN1CCC(CC2CCN(CCNC3CCCc4cc5c(cc43)OCO5)CC2)CC1,YNJIRPVKHGCFRO-UHFFFAOYSA-N
rxn:2:67851:118069,CN1CCc2nn(CC3CC3)c(NC3CCC(Cc4ccc5c(c4)CCCS5)CC3)c2C1,HABFBSWESGPAOM-UHFFFAOYSA-N
rxn:2:68045:166946,COc1cc2c(cc1-c1ccc(C3CC3)nc1)CCC2NCC1CC2(CCCCCC2)O1,AYFRQLNXKHVQNE-UHFFFAOYSA-N
rxn:2:70944:138960,COc1ccc(C2(N3CCC(NCCc4nc(C5CCCSCC5)no4)CC3)CC2)cc1,WJZYJCPHLDGLRY-UHFFFAOYSA-N
rxn:2:71366:166946,COc1cc2c(cc1-c1ccc(C3CC3)nc1)CCC2NCC1CC2(CCCCCCC2)O1,LKHYWCBTOJDECG-UHFFFAOYSA-N
rxn:2:72060:138570,CN1CC(CN2CCCCCC2CCNC2CCCCC2c2ccc3c(c2)OCCO3)C1,FUXFEUPDKBZOKB-UHFFFAOYSA-N
rxn:2:74403:165263,COc1ncccc1-c1ccc2[nH]c3c(c2c1)CCCC3NCC1CCC2(CCCCCCC2)O1,YQHZZKBJCGZHLY-UHFFFAOYSA-N
rxn:2:74403:168980,COCOc1ccc(C)cc1-c1cccc2c1CCCC2NCC1CCC2(CCCCCCC2)O1,HZUAVIFGFZLZBD-UHFFFAOYSA-N
rxn:2:75761:115706,CN1CCC(NCC2CCCCC2OC2CCCC2)C1Cc1cccc2c1OCO2,PAYDOFVPVFMGRQ-UHFFFAOYSA-N
rxn:2:76136:147291,CN1CCN(CCC(NCc2cc3c(n(C)c2=O)CCCCC3)c2ccc3c(c2)OCCO3)CC1,IDGDJHCFHBCNAU-UHFFFAOYSA-N
rxn:2:78620:138789,COC1(CNC(c2ccc(CN3CCSCC3)cc2)C2CCC2)COCCOC1,QYFXFMWKIUVMSP-UHFFFAOYSA-N
rxn:2:80151:84739,CN1CCCCC1CCN1CCCCC1CNC1CCCc2cc3c(cc21)OCO3,ZBYGIDQCZLKTJS-UHFFFAOYSA-N
rxn:2:82357:138960,COc1ccc(C2(N3CCC(NCCc4nc(C5CCSCC5)no4)CC3)CC2)cc1,QUTTVYUMJVRBMH-UHFFFAOYSA-N
rxn:2:84095:127131,Cc1ccc(CC2CCC(NCCN3CCC[C@H](N(C)C)C3)CC2)cc1,RNHYROGRKBPJGP-VNXZQDSDSA-N
rxn:2:84339:107164,COc1ccc2c(c1)OC1(CCCCC1)CC2NCCC1CCc2cccc(OC3COC3)c21,PLVYZMUPFOICRR-UHFFFAOYSA-N
rxn:2:88395:139119,Cn1cccc1C(COC1CCCC1)Nc1nc2c(s1)CCCCCCCCCC2,MIHGFNDKYUHOKA-UHFFFAOYSA-N
rxn:2:88457:95027,CN(Cc1cc(CNC2CCc3cccc(OC4CCCCC4)c32)co1)C1CCCC1,KVQXAOZMJDARPA-UHFFFAOYSA-N
rxn:2:89726:132617,CN1CCCC(SCc2cccc(NCC3CCCCN3CC3CC3)c2)C1,OAOKLDGDWPPAOC-UHFFFAOYSA-N
rxn:2:89726:94193,CN1CCCC(SCc2cccc(NCC3CCCN3CC3CC3)c2)C1,JORBVTJJHHZQIW-UHFFFAOYSA-N
rxn:2:90956:142061,Cc1ccc(CN(C)C2CCCCC2NCCN2CCC[C@H](F)C2)cc1,BMHVPYJIOZYSJM-HWELCPFYSA-N
rxn:2:91872:156149,COc1cc2c(cc1-c1ccc3ccn(C)c3c1)CCC2NCCC1CCC2(CCOCC2)CO1,ZWQRRBGZACVBEZ-UHFFFAOYSA-N
rxn:2:91872:158875,COc1cc2c(cc1-c1cccc3c1CCC3)CCC2NCCC1CCC2(CCOCC2)CO1,IHROPDQODXOLAG-UHFFFAOYSA-N
rxn:2:92710:104240,FC12CCCC(CC(Nc3ccc(N4CCC5(CCCCO5)C4)nc3)C1)C2,TXDUAUMMHBXCEB-UHFFFAOYSA-N
rxn:2:92710:141068,FC12CCCC(CC(Nc3ccc(N4CCCC5CCCCC54)cn3)C1)C2,CFYJSAVSEXCNKM-UHFFFAOYSA-N
rxn:2:92796:104274,COC1CC2(CC(NCCC3CCc4cccc(OC5CCC5)c43)CCO2)C1,OUACHIKHDQEAPK-UHFFFAOYSA-N
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rxn:2:101385:108415,CCOCC(NC(c1ccc2c(c1)OCCO2)C1CCCOC1)c1ccc2c(c1)OCCCO2,NHMCJBKCKXZQCD-UHFFFAOYSA-N
rxn:2:111089:125848,CN(C)CC1CCCC(Nc2cc(CN(C)C3CCCCC3)on2)C1,SPYVKIMDRIJRQF-UHFFFAOYSA-N
rxn:2:113468:91160,CN(C)CCN(C)C1CCC(Nc2[nH]cnc2C2CCCCC2)CC1,WEOOGSDHTWNOLE-UHFFFAOYSA-N
rxn:2:113943:138956,CN1CCC(CN(C)Cc2cc(NC3CCCC3C3CCCCC3)n[nH]2)C1,PNWZEBKZVSROBU-UHFFFAOYSA-N
rxn:2:116630:132988,CN(C)C1CCCC(Nc2nc(CN(C)C3CCCCCC3)cs2)CC1,YNAFYOLCLPUIBU-UHFFFAOYSA-N
rxn:2:129473:138956,CN1CCC(CN(C)Cc2cc(NC3CCCC4CCCCC43)n[nH]2)C1,AGQOJNAXLSAJRZ-UHFFFAOYSA-N
rxn:2:138956:113943,CN1CCC(CN(C)Cc2cc(NC3CCCC3C3CCCCC3)n[nH]2)C1,PNWZEBKZVSROBU-UHFFFAOYSA-N
rxn:2:138956:129473,CN1CCC(CN(C)Cc2cc(NC3CCCC4CCCCC43)n[nH]2)C1,AGQOJNAXLSAJRZ-UHFFFAOYSA-N
rxn:2:138956:139228,CN1CCC(CN(C)Cc2cc(NC3CCC(C4CCCC4)C3)n[nH]2)C1,WQJZDXVJHOEYKY-UHFFFAOYSA-N
rxn:2:66725:102181,COc1ccc2c(c1)OCC2CCNC1CCC(C2(C3CCOCC3)COC2)CC1,UHTUJJGAOOIWPS-UHFFFAOYSA-N
rxn:2:67059:67296,CC1CCCc2cc(CNC(C)c3ccc4c(c3)OCCOCCOCCO4)c(=O)[nH]c21,GRSYVPACCIKOCO-UHFFFAOYSA-N
rxn:2:67296:118257,CCn1c2c(cc(NC(C)c3ccc4c(c3)OCCOCCOCCO4)c1=O)CN(C)CC2,GXFZPQCVJDADEK-UHFFFAOYSA-N
rxn:2:67358:98744,CCCC1(CN(C)C)CCC(N[C@H](CN(C)C)C2CCCCC2)CC1,UBSWCOPZGNXAAA-ATKRNPRHSA-N
rxn:2:69471:107164,COc1ccc2c(c1)OC1(CCCCC1)CC2NCCC1CC1c1cccc2c1OCO2,NBMIZWHHQZMMOW-UHFFFAOYSA-N
rxn:2:70629:129772,CN(C)C1CCCc2oc(NC3CCN(C)C34CCC4)c(C3CCCC3)c21,BYYZZTOIGXLMFG-UHFFFAOYSA-N
rxn:2:72222:100839,COc1cc(C2CC2CNC2CCC(CN(C)C3CCCCC3)CC2)cc2c1OCO2,WHLRIYQYCFWWAS-UHFFFAOYSA-N
rxn:2:72222:84063,CN(C)Cc1cc(NC2CCC(CN(C)C3CCCCC3)CC2)[nH]n1,LARUZWRSYQZPKS-UHFFFAOYSA-N
rxn:2:72222:84473,COc1cc(C2CC2CCNC2CCC(CN(C)C3CCCCC3)CC2)cc2c1OCO2,JMNQGDUYLBKWLN-UHFFFAOYSA-N
rxn:2:76638:135106,CN(C)CC#CCCNC1CCC(CN(C)C2CCN(C)CC2)CC1,PHEUSBVZCPZPOH-UHFFFAOYSA-N
rxn:2:76638:81613,CN(C)CC#CCCNC1CCC(C)(N2CCCC2)CC1,FWUONDPCDCEOCF-UHFFFAOYSA-N
rxn:2:79721:113704,CCC(NCC#CCN(C)C)C1CCN(CC2CC2)CC1,FEPXLVWZGMFHDM-UHFFFAOYSA-N
rxn:2:80978:150331,COc1ccc(C(C)NCC2C(OC)C23CCOCC3)cc1-c1ccc2c(c1)OCCCO2,PKJVOUJFQDRBTR-UHFFFAOYSA-N
rxn:2:81661:113962,CN(C)Cc1cc(NC2CCCCCC2N2CCCCCC2)nn1C,JBSKSHIHXXIDRE-UHFFFAOYSA-N
rxn:2:84063:141747,CN(C)Cc1cc(NC2CCCCCC2N2CCCC2C2CCCC2)[nH]n1,ZNYHKEKLKMKFKP-UHFFFAOYSA-N
rxn:2:84063:80589,CN(C)Cc1cc(NC2CCCCC2CN(C)C2CCN(C)CC2)[nH]n1,ZRLHAGQNKAFLBC-UHFFFAOYSA-N
rxn:2:84473:72222,COc1cc(C2CC2CCNC2CCC(CN(C)C3CCCCC3)CC2)cc2c1OCO2,JMNQGDUYLBKWLN-UHFFFAOYSA-N
rxn:2:91160:113468,CN(C)CCN(C)C1CCC(Nc2[nH]cnc2C2CCCCC2)CC1,WEOOGSDHTWNOLE-UHFFFAOYSA-N
rxn:2:95195:132988,CN(C)CCn1nc(NC2CCCC(N(C)C)CC2)cc1C1CCC1,YGUJPKSTRNTEPR-UHFFFAOYSA-N
rxn:2:96745:103675,CN(C)CCn1ccnc1NC1CCC(CC2CCCN(C)C2)CC1,NRELTGNJWHJILT-UHFFFAOYSA-N
rxn:2:99021:152487,COc1cc(C)c(C)cc1C(CC1=NCCO1)NC[C@@H]1CC(OC)CO1,QQUHWJCDTKGQET-HJOIGYKYSA-N
rxn:2:99530:106446,COc1ccc2c(c1)OC(C1CC1)CC2NCC(c1ccc2c(c1)OCCCO2)C1COC1,QUGBHTOLBUYEQI-UHFFFAOYSA-N
rxn:2:99530:107164,COc1ccc2c(c1)OC1(CCCCC1)CC2NCC(c1ccc2c(c1)OCCCO2)C1COC1,CXKXIYJBELPFSV-UHFFFAOYSA-N
rxn:2:99530:126348,COc1ccc2c(c1)OC1(CCCC1)CC2NCC(c1ccc2c(c1)OCCCO2)C1COC1,UXIZKIILSAFUMZ-UHFFFAOYSA-N
00598E129EFA9FF7_C8C7D96281173ECC_6041_UN,O=[N](=O)C2=C1N=CC=CC1=CC(=C2)NC3C4=C(OC3)C=CC=C4F,QSXXCCGSHPHCDR-UHFFFAOYSA-N
0129B2EACDA9BE00_63A8815CA2024750_6041_UN,C1(=CC2=C(C=C1)[NH]C3=C2CCCC3=O)NCC4=NC=C5C(=C4)OCO5,QIHIBCBHNYVNGY-UHFFFAOYSA-N
02E3CA47A49AB452_6EF2E547AB159C05_6026_UN,FC2=C1C=CC=CC1=CC(=C2)[S](=O)(=O)NCC3=C(N(C)C)C=CC=C3,XCRNZUSKTLPDAU-UHFFFAOYSA-N
03D720F5FEB35283_346DD72FCA778403_6041_UN,C2(=C1C(NNC1=CC=C2)=O)NC3(COC3)C5=NC4=C(C=CC=C4)S5,BZGPZRLZHWMVPM-UHFFFAOYSA-N
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rxn:2:107571:118786,Cc1nn(CCN(C)C)cc1CNC1CCC(OC2CCCCC2)CC1,LUBABPDLFFAYAE-UHFFFAOYSA-N
rxn:2:109191:131521,CC1CN(CCNC2CCCN3CCCC3C2)CC(C)N1C,XJRYLVQNKZANIQ-UHFFFAOYSA-N
rxn:2:113704:94627,CN(C)CC#CCNCC1CCCN1C1CCCCC1,UZFIHYIRFJBASI-UHFFFAOYSA-N
rxn:2:115450:86382,Cc1cc(C)c(CNC2CCCCC2N(C)C)c(OC2CCN(C)CC2)n1,CYABXFXLYZQQEK-UHFFFAOYSA-N
rxn:2:115914:123131,CCN(CCNC1CCC(C)(N(C)C)CC1)[C@H]1CCCN(C)C1,CFDMHGZPFYELEQ-XBMUEBEBSA-N
rxn:2:117421:129604,CN(C)CC1CCCN(CCNC2CCCCC2(C)C)C1,BVSGYCPBXYHRON-UHFFFAOYSA-N
rxn:2:118272:86382,Cc1ccc(CNC2CCCCC2N(C)C)c(OC2CCN(C)CC2)n1,NOODERDYDXDUNP-UHFFFAOYSA-N
rxn:2:118923:140418,Cc1nn(CCN(C)C)c(NC2CCC(OC3CCCC3)CC2)c1C1CC1,AJSDHGZWFGXPDZ-UHFFFAOYSA-N
rxn:2:121502:131521,CC1CN(CCNC2CCN3CCCC23)CC(C)N1C,HFZVWOILKXSTBP-UHFFFAOYSA-N
rxn:2:123863:132904,Cc1cnc(OC2CC2)c(NC2CCN(CCCN(C)C)C3CCCCC23)c1,VBVYPBZMGZNAJR-UHFFFAOYSA-N
rxn:2:129772:125929,Cc1nn(C)c(NC2CCN(C)C23CCC3)c1CN(C)CC1CCC1,GORKROIOHUERAQ-UHFFFAOYSA-N
rxn:2:129772:132682,CN(C)C1CCN(CC(C)(C)NC2CCN(C)C23CCC3)CC1,JEXBYDBMEZKGHR-UHFFFAOYSA-N
rxn:2:131201:132988,Cc1cc(NC2CCCC(N(C)C)CC2)cnc1OC1CCC(C)CC1,RXFKWRMTEDPXAJ-UHFFFAOYSA-N
rxn:2:131521:67804,CC1CN(CCNC2CCN3CCCC3C2)CC(C)N1C,ZUSIABUMFIWXLH-UHFFFAOYSA-N
rxn:2:135564:72101,CC1CCc2nn(CCN(C)C)c(CNC3CCC(OC4CC4)CC3)c21,FCSWUIRRQMIEOB-UHFFFAOYSA-N
rxn:2:136189:140837,CCCC(CCC1CCCC1)N[C@@H]1CC[C@H](N(C)C)C1,RXJISUHGHXXNOS-RWZMTBSZSA-N
rxn:2:140418:72101,Cc1nn(CCN(C)C)c(NC2CCC(OC3CC3)CC2)c1C1CC1,NGQHUASJPDVXKE-UHFFFAOYSA-N
rxn:2:140601:95162,CCCC(CCC1CCCCC1)N[C@H]1CC[C@@H](N(C)C)C1,GYLSSHMLPOIRSC-JLMCIHFGSA-N
rxn:2:67358:140837,CCCC(CCC1CCCC1)N[C@H](CN(C)C)C1CCCCC1,OWAPCWNXMHEMPQ-BPGUCPLFSA-N
rxn:2:67358:72493,CC(CCC1CCC1)N[C@H](CN(C)C)C1CCCCC1,GIXQGBVLURPAHX-KPMSDPLLSA-N
rxn:2:67804:131521,CC1CN(CCNC2CCN3CCCC3C2)CC(C)N1C,ZUSIABUMFIWXLH-UHFFFAOYSA-N
rxn:2:68129:104496,Cc1ccc(OC2CCCCC2N(C)C)c(NC[C@@H](F)C2CCOCC2)c1,ASIBKEKQVJFYSF-HOHBBMLPSA-N
rxn:2:69316:76638,CN(C)CC#CCCNC1CCN(C2CCCC2)CC1,FETJVERKBFCAOK-UHFFFAOYSA-N
rxn:2:70056:80427,Cc1nn(CCN(C)C)c(NC2CCCCC2OC2CC2)c1C1CCC1,ZWYAMAALEIAEHE-UHFFFAOYSA-N
rxn:2:70850:140601,CN1CCCC(CN(C)CC2CCC(N[C@H]3CC[C@@H](N(C)C)C3)CC2)C1,DKJQVVAHDMVADN-PFNOACBWSA-N
rxn:2:71105:132988,Cc1nc(SC2CCCCC2)ccc1CNC1CCCC(N(C)C)CC1,GWAGWHMQJMAYAH-UHFFFAOYSA-N
rxn:2:71115:104496,Cc1ccc(OC2CCCCC2N(C)C)c(NC2CCC(N(C)C)CC2)c1,UHTXBPIZHDQNJM-UHFFFAOYSA-N
rxn:2:71309:113483,CCCC(COc1ccc2c(c1)CCC2)NCC1CCN(CC2CC2)CCO1,PTNCWLVBXWZGEM-UHFFFAOYSA-N
rxn:2:72101:135564,CC1CCc2nn(CCN(C)C)c(CNC3CCC(OC4CC4)CC3)c21,FCSWUIRRQMIEOB-UHFFFAOYSA-N
rxn:2:72101:140418,Cc1nn(CCN(C)C)c(NC2CCC(OC3CC3)CC2)c1C1CC1,NGQHUASJPDVXKE-UHFFFAOYSA-N
rxn:2:72101:80427,Cc1nn(CCN(C)C)c(NC2CCC(OC3CC3)CC2)c1C1CCC1,XNXQANGQVYJFHX-UHFFFAOYSA-N
rxn:2:72493:89164,CC(CCC1CCC1)NCCN(C)C[C@@H]1CCCN1C,SOMSTDCDZGCXOD-LWKPJOBUSA-N
rxn:2:74555:89565,CN(CCC1CCCC1)CC1CCC(N[C@]2(C)C[C@H](N(C)C)C2)CC1,USOIDKXPJKOALE-JQBYJRRVSA-N
rxn:2:75550:98744,CCCC1(CN(C)C)CCC(N[C@H]2CCN(C)[C@@H](C)C2)CC1,WYBOHYLXALKEFH-BMHOQUIDSA-N
rxn:2:76638:100518,CN(C)CC#CCCNC1CCCCC1N1CCCC1,KFVOQKNCJCRSQS-UHFFFAOYSA-N
rxn:2:76638:104810,CC1CN(CC2CC2)CCC1NCCC#CCN(C)C,QPOATMLNURQHJW-UHFFFAOYSA-N
rxn:2:76638:108002,CN(C)CC#CCCNCC1CCCCN1C1CCC1,VCNGKKVGYGRGNL-UHFFFAOYSA-N
rxn:2:76638:109037,CN(C)CC#CCCNCC1CCCN1C1CCCC1,XLQVOMVDTLXBNU-UHFFFAOYSA-N
rxn:2:76638:112291,CC1CCCC(N2CCC(NCCC#CCN(C)C)CC2)C1,HDAUKBJPHZOKNV-UHFFFAOYSA-N
rxn:2:76638:118251,CC1CN(CC2CCCCC2)CCC1NCCC#CCN(C)C,WSZVZPGVENVUGU-UHFFFAOYSA-N
rxn:2:76638:120117,CN(C)CC#CCCNC1CCC2(CCCN2C)CC1,SZQIRZROJXSVMZ-UHFFFAOYSA-N
rxn:2:76638:131839,CN(C)CC#CCCNC1CCC(N2CCN(CC3CC3)CC2)CC1,FLANIPSDWPMUBB-UHFFFAOYSA-N
rxn:2:76638:132617,CN(C)CC#CCCNCC1CCCCN1CC1CC1,KDXACTMZIJODNH-UHFFFAOYSA-N
rxn:2:76638:69316,CN(C)CC#CCCNC1CCN(C2CCCC2)CC1,FETJVERKBFCAOK-UHFFFAOYSA-N
rxn:2:76638:87494,CN(C)CC#CCCNC1CCC(N2CCCC2)CC1,AFSUJCRYXHYWFP-UHFFFAOYSA-N
rxn:2:76638:95574,CN(C)CC#CCCNC1CCCC1N1CCCCC1,SVBWJWYUUPUHKL-UHFFFAOYSA-N
rxn:2:76638:96042,CN(C)CC#CCCNC1CCCN(C2CCCC2)C1,BKZFEACBLLWVEO-UHFFFAOYSA-N
rxn:2:76638:96779,CC1CCCCC1N1CCC(NCCC#CCN(C)C)CC1,CUNPHNFJOKQKRB-UHFFFAOYSA-N
rxn:2:76638:99124,CN(C)CC#CCCNC1CCC2(CCCCN2C)CC1,UVJNCVHMKYNNEO-UHFFFAOYSA-N
rxn:2:78163:132988,CN1CCN(CC#CCCNC2CCCC(N(C)C)CC2)CC1,MFMWBBHZSFJCBA-UHFFFAOYSA-N
rxn:2:80427:120117,Cc1nn(CCN(C)C)c(NC2CCC3(CCCN3C)CC2)c1C1CCC1,GCJMVIDSFZAQCC-UHFFFAOYSA-N
rxn:2:80427:135742,Cc1nn(CCN(C)C)c(NCC2CCCN2C2CC2)c1C1CCC1,GAWIHECTVVGEOQ-UHFFFAOYSA-N
rxn:2:80427:70056,Cc1nn(CCN(C)C)c(NC2CCCCC2OC2CC2)c1C1CCC1,ZWYAMAALEIAEHE-UHFFFAOYSA-N
rxn:2:80427:72101,Cc1nn(CCN(C)C)c(NC2CCC(OC3CC3)CC2)c1C1CCC1,XNXQANGQVYJFHX-UHFFFAOYSA-N
rxn:2:80427:85590,Cc1nn(CCN(C)C)c(NC2CC(CN3CCCC3)C2)c1C1CCC1,LTRHTBSNNNKZNC-UHFFFAOYSA-N
rxn:2:82872:135564,CC1CCc2nn(CCN(C)C)c(CNC3CCC(OCC4CC4)CC3)c21,VJTJUGVIWMLNCC-UHFFFAOYSA-N
rxn:2:85458:106900,CC(CC1CCCC1)NCCN(C)C1CCC(N(C)C)CC1,RAWLHLQVAQXYOK-UHFFFAOYSA-N
rxn:2:85458:138952,CC(CCC1CCCC1)NCCN(C)C1CCC(N(C)C)CC1,YJLDRGANYBBQRA-UHFFFAOYSA-N
rxn:2:85590:80427,Cc1nn(CCN(C)C)c(NC2CC(CN3CCCC3)C2)c1C1CCC1,LTRHTBSNNNKZNC-UHFFFAOYSA-N
rxn:2:85671:132682,CN(C)C1CCN(CC(C)(C)NC2CCN(C)C23CCCC3)CC1,ONZLBBQTTQNQRN-UHFFFAOYSA-N
rxn:2:85671:80427,Cc1nn(CCN(C)C)c(NC2CCN(C)C23CCCC3)c1C1CCC1,KQHBFYOFPIBQGQ-UHFFFAOYSA-N
rxn:2:86382:115450,Cc1cc(C)c(CNC2CCCCC2N(C)C)c(OC2CCN(C)CC2)n1,CYABXFXLYZQQEK-UHFFFAOYSA-N
rxn:2:86382:118272,Cc1ccc(CNC2CCCCC2N(C)C)c(OC2CCN(C)CC2)n1,NOODERDYDXDUNP-UHFFFAOYSA-N
rxn:2:86837:133032,COc1cnc(CNC2CCC(CN(C)CC3CCN(C)CC3)CC2)o1,VLNFKVPVRFWPOT-UHFFFAOYSA-N
rxn:2:91227:106936,C[Si](C)(C)C1CCCC(NCc2occc2COC2CCCCCC2)C1,DCUBHVVJHQGNJK-UHFFFAOYSA-N
rxn:2:91227:137171,C[Si](C)(C)C1CCCC(NCc2cccc(CSC3CCCCC3)c2)C1,UKYIHEXIFDXFND-UHFFFAOYSA-N
rxn:2:91227:137963,C[Si](C)(C)C1CCCC(NCc2cccc(COC3CCCCC3)c2)C1,BWFGFWOLZNGNIJ-UHFFFAOYSA-N
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rxn:2:95162:140601,CCCC(CCC1CCCCC1)N[C@H]1CC[C@@H](N(C)C)C1,GYLSSHMLPOIRSC-JLMCIHFGSA-N
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rxn:1:61916:3022,C[C@@]12C=CCC1C1CC[C@H]3C[C@@H](n4cc(Cc5cc(Br)ccc5Cl)nn4)CC[C@]3(C)C1CC2,HBXOZMCAFSFVQV-AHMQYAQTSA-N
rxn:1:61916:3060,C[C@@]12C=CCC1C1CC[C@H]3C[C@@H](n4cc(Cc5ccc(Br)cc5Cl)nn4)CC[C@]3(C)C1CC2,MYEACXLFHXWOLE-AHMQYAQTSA-N
rxn:1:61916:3131,C[C@@]12C=CCC1C1CC[C@H]3C[C@@H](n4cc(Cc5cc(Cl)ccc5Br)nn4)CC[C@]3(C)C1CC2,WOYNGXDVEJNQND-AHMQYAQTSA-N
rxn:1:61916:3163,C[C@@]12C=CCC1C1CC[C@H]3C[C@@H](n4cc(Cc5ccc(F)c(F)c5)nn4)CC[C@]3(C)C1CC2,SCLNASXFRVFFAG-KTQDOPGBSA-N
rxn:1:61916:8823,C[C@@]12C=CCC1C1CC[C@H]3C[C@@H](n4cc(Cc5cccc(Cl)c5)nn4)CC[C@]3(C)C1CC2,HNKHZTUVCZAXSG-SMQRJIQZSA-N
rxn:2:105048:91311,Cc1cc(C)c(CN2CC[C@H](NC3CCC4C(F)(F)C4(C)C3)C2)cc1C,VRPBWNDULCEUGY-SAOGTBAESA-N
rxn:2:105977:139365,CC1CCC(OCc2ccc(CNC3CCN4CCOCC4C3)cc2)CC1,ZAYPJNYKFGPCEC-UHFFFAOYSA-N
rxn:2:109191:105977,CC1CCC(OCc2ccc(CNC3CCCN4CCCC4C3)cc2)CC1,XQSITPVOGWENLU-UHFFFAOYSA-N
rxn:2:119839:124796,Cc1ccc(C)c(CN2CCC(NCC34CCC3C4(F)F)C(C)(C)C2)c1,HVGRABSNWDWMAB-UHFFFAOYSA-N
rxn:2:66687:109156,CC1CCc2cc3c(cc2C(NCCOC2CCCCC2)C1)OCCCO3,JOASISFKMJMMST-UHFFFAOYSA-N
rxn:2:66687:70931,CC1CCc2cc3c(cc2C(NCCOC2CCCC2)C1)OCCCO3,XUZFRLMPUCWHFQ-UHFFFAOYSA-N
rxn:2:66687:89936,CC1CCc2cc3c(cc2C(NCCOC2CCOCC2)C1)OCCCO3,KMHHEGRTKQUIFY-UHFFFAOYSA-N
rxn:2:67804:105977,CC1CCC(OCc2ccc(CNC3CCN4CCCC4C3)cc2)CC1,ZKZMHKUYHQPHQI-UHFFFAOYSA-N
rxn:2:68409:139433,CC1CCCC(OCc2cccc(NC3CC[Si]4(CCCC4)CC3)c2)C1,GNEGLJSRRFBJDD-UHFFFAOYSA-N
rxn:2:70174:105977,CC1CCC(OCc2ccc(CNC3CCN4CCCCC34)cc2)CC1,XHDYULQFMBAILL-UHFFFAOYSA-N
rxn:2:70931:66687,CC1CCc2cc3c(cc2C(NCCOC2CCCC2)C1)OCCCO3,XUZFRLMPUCWHFQ-UHFFFAOYSA-N
rxn:2:80886:128472,Cc1cc(C)c(C(F)(F)C(C)(C)NC2CC3CC4(CC4)CC3C2)c(C)c1,TWJGSLRABPOMLM-UHFFFAOYSA-N
rxn:2:86514:107982,Cc1ccc(CN2CCC(CNC3CCCC4C3C4(F)F)C(C)(C)C2)cc1,AUERVYDCTXXICJ-UHFFFAOYSA-N
rxn:2:88126:135910,CC1CCCC(OCc2cccc(CNC3CCC4(CCS4)CC3)c2)C1,PVNFPGLXURWNGF-UHFFFAOYSA-N
rxn:2:88365:126815,CC1CCCCC1N(C)CCCNC1CCOC12CCCC2,OEZXVEUDTWPBTB-UHFFFAOYSA-N
rxn:2:91311:105048,Cc1cc(C)c(CN2CC[C@H](NC3CCC4C(F)(F)C4(C)C3)C2)cc1C,VRPBWNDULCEUGY-SAOGTBAESA-N
rxn:2:92192:124110,CC1CCCCC1OCc1cccc(CNC2CCSC3(COC3)C2)c1,GZRDICZBLUMUEO-UHFFFAOYSA-N
rxn:2:92192:139365,CC1CCCCC1OCc1cccc(CNC2CCN3CCOCC3C2)c1,ARBSGWXGRMYQDI-UHFFFAOYSA-N
rxn:2:98389:79590,CC1CN(CCNC2CCCCCN3CCCCC23)CCN1C,MTEVBUZYCRCOQT-UHFFFAOYSA-N
rxn:2:99530:110926,CCOc1ccc2c(c1)C(NCC(c1ccc3c(c1)OCCCO3)C1COC1)CCCC2,ZWHINVCJWMEHPL-UHFFFAOYSA-N
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rxn:2:107717:88395,Cn1cccc1C(COC1CCCC1)NCCCN1CCCOCC1,XWASWLRVXXXSCS-UHFFFAOYSA-N
rxn:2:107914:109704,Cc1cccc(CCC(NCCN2CCCC(N(C)C)C2)C2CCC2)c1,HPGYTTLKQLYCDZ-UHFFFAOYSA-N
rxn:2:109890:106936,C[Si]1(C)CCCC(NCc2occc2COC2CCCCCC2)CC1,URXVGDVZOHSDHF-UHFFFAOYSA-N
rxn:2:117872:70424,CN(c1ccc2c(c1)OCO2)C1CCC(Nc2ccc(C34CCC(F)(CC3)CC4)cc2)CC1,ZCGDPITYKUTEKT-UHFFFAOYSA-N
rxn:2:118133:136997,Cn1nc(CNC2CCC(CC3CCOCC3)CC2)c2c1CC1CC21,XMUTVRUGCQPHES-UHFFFAOYSA-N
rxn:2:119097:88395,Cn1cccc1C(COC1CCCC1)NCCN1CCC2COCC2C1,UZYMFNRBUATWRP-UHFFFAOYSA-N
rxn:2:123455:88395,Cn1cccc1C(COC1CCCC1)NCCN1CC2COCC2C1,DJXCBAZBBMPTNJ-UHFFFAOYSA-N
rxn:2:131199:140016,CC1CC(C)CN(CCCC(C)N[C@H]2CCCN(C)C2)C1,APYCLZASXAYMQI-HLYMMOCJSA-N
rxn:2:133359:76221,Cc1ccc(CN2CCC(NCCN(C)C3CCCCC3N(C)C)CC2)cc1,LMMCNOOQILINGL-UHFFFAOYSA-N
rxn:2:134044:138252,CCN(C)C1CCCCCC1NCc1cccc(CN2CCC(C)CC2)c1,JNSHRSZWEPYUQP-UHFFFAOYSA-N
rxn:2:138252:134044,CCN(C)C1CCCCCC1NCc1cccc(CN2CCC(C)CC2)c1,JNSHRSZWEPYUQP-UHFFFAOYSA-N
rxn:2:140016:131199,CC1CC(C)CN(CCCC(C)N[C@H]2CCCN(C)C2)C1,APYCLZASXAYMQI-HLYMMOCJSA-N
rxn:2:141357:170161,COc1ccc2cc(C3CC(C)CC(NCCCN4CCCC(N5CCCCCC5)C4)C3)ccc2c1,NJOBSJVOTDTDDI-UHFFFAOYSA-N
rxn:2:66045:77928,COCOc1cc2c(cc1C(C)NC1(C3(c4ccc5c(c4)CCO5)COC3)CC1)CCO2,NFKJLRLXRPLVEL-UHFFFAOYSA-N
rxn:2:67851:69933,CN1CCCC(CCCNC2CCC(Cc3ccc4c(c3)CCCS4)CC2)CC1,IGDYLCJNUXJPDQ-UHFFFAOYSA-N
rxn:2:69691:94126,CC1CCC(N2CCC(NCc3ccc(CCN(C)C)cc3)CC2)CC1,INFYIUUZYSBGOJ-UHFFFAOYSA-N
rxn:2:70056:82810,CN(Cc1ccc(CNC2CCCCC2OC2CC2)o1)C1CCCCC1,OQCPWQNEYDXBCW-UHFFFAOYSA-N
rxn:2:70056:95027,CN(Cc1cc(CNC2CCCCC2OC2CC2)co1)C1CCCC1,OFMXHDZQGMUSDD-UHFFFAOYSA-N
rxn:2:70347:88395,Cn1cccc1C(COC1CCCC1)NCCC1CCN2CCCC12,JTFHVTUZNQBYEI-UHFFFAOYSA-N
rxn:2:70424:117872,CN(c1ccc2c(c1)OCO2)C1CCC(Nc2ccc(C34CCC(F)(CC3)CC4)cc2)CC1,ZCGDPITYKUTEKT-UHFFFAOYSA-N
rxn:2:70424:136741,CN(c1ccc2c(c1)OCO2)C1CCC(NC[C@H]2[C@@H]3CCC(F)(F)[C@@H]32)CC1,CVGFIRFKRJSWMI-WATYLHEZSA-N
rxn:2:70723:138413,Cc1cccc(C(CCN(C)C2CCCC2)NC[C@@H]2CCCC[C@@H]2F)c1,RHIHKTPYCUGGCA-XWQVQCDNSA-N
rxn:2:74494:111125,Cc1ccc(CCC(NCC[C@H]2CC[C@H](C)CC2)C2CCCC2)c(C)c1,XOPRPWBESPOQEP-DOABJOQISA-N
rxn:2:76221:133359,Cc1ccc(CN2CCC(NCCN(C)C3CCCCC3N(C)C)CC2)cc1,LMMCNOOQILINGL-UHFFFAOYSA-N
rxn:2:76284:107186,Cc1ccc2c(CCNC(CCC3CCCCC3)C3CCCC3)c(C)n(C)c2c1,YIRCLPWATJJKIE-UHFFFAOYSA-N
rxn:2:77307:81764,CC(CCCN1C(C)CCCC1C)NOCC1CCCN1C,LQDVZBKZZRKWKW-UHFFFAOYSA-N
rxn:2:78265:138252,CCN(C)C1CCCCCC1NCc1ccc(CN(C)C2CCCCCC2)cc1,IGZLKPHPPFKNTA-UHFFFAOYSA-N
rxn:2:79750:119746,CC1CC(NCCN2CCCN(Cc3ccn(C)c3)CC2)CCN1C,CDOLZEGPIRLLQW-UHFFFAOYSA-N
rxn:2:79750:96455,CCC1CCCC(CNCCN2CCCN(Cc3ccn(C)c3)CC2)N1C,NXNNHDUXUCONRJ-UHFFFAOYSA-N
rxn:2:82279:116559,Cc1ccc(CCN(C)CNC2CCCC3(CC[C@@H](F)C3)C2)c(C)c1C,CCOGEUWAYDJSHL-DDRJZQQSSA-N
rxn:2:82279:119868,Cc1ccc(CCN(C)CNC2CCCC3(CCC[C@@H](F)C3)C2)c(C)c1C,LNXVSZOWWZXHTR-ZKMFCFPVSA-N
rxn:2:82810:88457,CN(Cc1ccc(CNC2CCc3cccc(OC4CCCCC4)c32)o1)C1CCCCC1,WJKMRWSEAIMMQA-UHFFFAOYSA-N
rxn:2:84985:138252,CCN(C)C1CCCCCC1NCc1cccc(CN(C)C2CCCCCC2)c1,GVAHFGHJXRNANQ-UHFFFAOYSA-N
rxn:2:85236:125438,CN1CCCC(N(C)Cc2ccc(CNC3CC(C4CCC4)C3)o2)C1,OHTHGLPYWZMLBT-UHFFFAOYSA-N
rxn:2:86160:141471,CC1CCC(C)N(CCNCC2CCCC(C)N2C)C1,WFEZFUFAKIVNRD-UHFFFAOYSA-N
rxn:2:86625:138248,COC(CCNC1CCCc2ccc(OCC3CCCO3)cc21)c1ccc2c(c1)OCCCO2,ZPSYAUJHVYKDSY-UHFFFAOYSA-N
rxn:2:87784:158038,COCOc1ccc(C)cc1-c1cccc2c1C(NCC1CCC3(CCCCCC3)O1)CO2,ZHPGRFZQMDKXGP-UHFFFAOYSA-N
rxn:2:87918:135599,Cc1cc(C)cc(CCC(NCCC2CCC(C)CC2)C2CCCC2)c1,VNWZPNVQHSMLPQ-UHFFFAOYSA-N
rxn:2:88395:107717,Cn1cccc1C(COC1CCCC1)NCCCN1CCCOCC1,XWASWLRVXXXSCS-UHFFFAOYSA-N
rxn:2:88395:119097,Cn1cccc1C(COC1CCCC1)NCCN1CCC2COCC2C1,UZYMFNRBUATWRP-UHFFFAOYSA-N
rxn:2:88395:123455,Cn1cccc1C(COC1CCCC1)NCCN1CC2COCC2C1,DJXCBAZBBMPTNJ-UHFFFAOYSA-N
rxn:2:88395:96092,Cn1cccc1C(COC1CCCC1)NCCN1CCN2CCCC2C1,DUIRIYNGQBVBTI-UHFFFAOYSA-N
rxn:2:90288:107186,Cc1cc(C)c2[nH]c(C)c(CCNC(CCC3CCCCC3)C3CCCC3)c2c1,FJPRFYDXPBUVDP-UHFFFAOYSA-N
rxn:2:90540:121694,CN(C)CCN1CCCC1CNC1CCN2CCCCC12,RHMRQBPBCOVZHQ-UHFFFAOYSA-N
rxn:2:91160:121792,CN(C)CCN(C)C1CCC(NCCN2CC3(CC3)C2)CC1,DCDKWKXSAFCQOU-UHFFFAOYSA-N
rxn:2:91191:138252,CCN(C)C1CCCCCC1NCc1ccc(CN2CCC(C)CC2)cc1,GQXAVWGIQXBCSS-UHFFFAOYSA-N
rxn:2:91872:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCCC1CCC2(CCOCC2)CO1,WVGPIHMDGKUQAB-UHFFFAOYSA-N
rxn:2:91872:168980,COCOc1ccc(C)cc1-c1cccc2c1CCCC2NCCC1CCC2(CCOCC2)CO1,CSHHGMBATXCHLB-UHFFFAOYSA-N
rxn:2:94166:111125,Cc1ccc(CCC(NCC[C@H]2CC[C@@H](C)CC2)C2CCCC2)c(C)c1,XOPRPWBESPOQEP-NSWDLBSPSA-N
rxn:2:96092:88395,Cn1cccc1C(COC1CCCC1)NCCN1CCN2CCCC2C1,DUIRIYNGQBVBTI-UHFFFAOYSA-N
rxn:2:97937:122376,Cc1ccccc1CN(C)C1CCCCCC1NCCN1CCC[C@@H](F)C1,ABRQZGKAHKEPES-DDRJZQQSSA-N
rxn:2:98368:106329,CN(C)C1(CNC2CC3CC2CC3F)CCCCCC1,PFKAKSVZJNTPSC-UHFFFAOYSA-N
rxn:2:99006:121502,CN(C)CC1CCCN1CCNC1CCN2CCCC12,LJNMLIJEBOCIID-UHFFFAOYSA-N
0042E6F8C9585987_0F60600921B02782_7022_DP,C1(=C(C2=C(C=C1)OCO2)F)N[C@@H]3CNC[C@H]3C4=CC=CC=C4,ZPPOAJSGEDNYDP-GXTWGEPZSA-N
02209917D2CB8D44_2592F90303DD7D3F_6041_UN,COC1=C(N=CC(=C1)[N](=O)=O)NC3=C(OC2=CC=CC(=C2)N(C)C)C=CC(=C3)C,NJBVFKXAHIQXMD-UHFFFAOYSA-N
0223C617951FAD30_18FAEAFBD63CC477_6038_DP,N2CC[N]1N=CC(=C1C2)SC(=O)C3=CC4=C(C=C3)CNCCO4,TYSHOYMNUKBTPV-UHFFFAOYSA-N
02ADEDA302F91164_BAD3D65E9AD42B2E_6041_UN,C[S](=O)(=O)OCC1=C(C=CC(=C1)F)NC2=C(N(C)C)C=CC(=C2)F,VGVWPACFLDNQLS-UHFFFAOYSA-N
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0897765AF4E05ABC_2BF20B45AF0EBCC6_7009_UN,N([S](=O)(=O)C2=C1OCCOC1=CC=C2)C(C3=CSC4=CC=CC(=C34)OC)=O,QZKPFNDGKIKHAC-UHFFFAOYSA-N
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293CBB385C10B50A_719416157AF80832_6041_DP,CN(CC1CCNC1)C2=NC=C(N=C2)N[C@H]3[C@@H](C3)C4=C(C=CC=C4F)F,NKFFXAIGSLNEEA-LLQOJDTPSA-N
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rxn:2:103033:109488,CCC(Nc1cc(CN(C)C)nn1C)C1CCCN(C2CCCCC2)C1,QFZPJSZJTTULFM-UHFFFAOYSA-N
rxn:2:103033:112206,CCC(Nc1cc(CN(C)C)nn1C)C1CCN(C2CCCCC2)CC1,KBOMITRILPDUSI-UHFFFAOYSA-N
rxn:2:103033:135534,CCC(Nc1cc(CN(C)C)nn1C)C1CCN(C2CCCC2)CC1,KSQMNSUEGTYEJQ-UHFFFAOYSA-N
rxn:2:107060:122653,COc1ccccc1C(NCCC1CCC(c2ccc3c(c2)OCO3)CC1)C1CCCO1,XQTJFDGFZXGPCF-UHFFFAOYSA-N
rxn:2:109629:120599,CC1(C)CCC(CCNC2CCCCC2CC2CCC2)c2ccccc21,QOOLNBAEIWFAHM-UHFFFAOYSA-N
rxn:2:110745:135102,COc1cc2c(c(OC)c1C(C)NCC1(N3CCCC3)COC1)OCO2,JPAAKCFBSPVPJW-UHFFFAOYSA-N
rxn:2:114879:135102,COc1cc2c(c(OC)c1C(C)NCC1(N3CCOCC3)CC1)OCO2,RSTULZBULKHSIS-UHFFFAOYSA-N
rxn:2:118748:170161,COc1ccc2cc(C3CC(C)CC(NCCN4CCOCC5CCCCC54)C3)ccc2c1,ZTNVUMWRZPNGKS-UHFFFAOYSA-N
rxn:2:120668:133317,COCC(CC1CCOCC1)NCCCN1CC2COCC2C1,PIPIWQGQVDOUFE-UHFFFAOYSA-N
rxn:2:123060:133359,CSC1CCC(NCCN(C)C2CCCCC2N(C)C)C1,FEQUWUUZIVDJRK-UHFFFAOYSA-N
rxn:2:124213:170161,COc1ccc2cc(C3CC(C)CC(NCCC4CCOC5(COC5)C4)C3)ccc2c1,OBKGNNOTQLZYOG-UHFFFAOYSA-N
rxn:2:126244:148172,CCN1CC2CC1CCC2CNC1c2cccc(OC)c2S(=O)(=O)CC1C,MWMCGASZONUBOV-UHFFFAOYSA-N
rxn:2:126592:147636,CCC(CNC1c2cccc(OC)c2OCCC1CN1CCOCC1)N1CCCCC1,DBYCOJZPJDULAP-UHFFFAOYSA-N
rxn:2:127548:70570,COc1cccc2c1C(NCC(C)CCN1CCN3CCCCC3C1)COC2,DKOLCENYTMBXSM-UHFFFAOYSA-N
rxn:2:133317:132215,COCC(CC1CCOCC1)NCCCN1CCC2COCC2C1,PJOIZJAGGVCHDQ-UHFFFAOYSA-N
rxn:2:133359:123060,CSC1CCC(NCCN(C)C2CCCCC2N(C)C)C1,FEQUWUUZIVDJRK-UHFFFAOYSA-N
rxn:2:68613:130782,COc1ccccc1CC(CC1CCCC1)NCCC1COC2(CCC2)CO1,POQWAUYBTXYCBM-UHFFFAOYSA-N
rxn:2:68909:127077,COCC12COC(CNC3CCC(c4ccc5c(c4)OCO5)CC3)(C1)C2,CAGQTDOTITZYON-UHFFFAOYSA-N
rxn:2:69184:89398,C[Si](C)(C)C1CC(NCc2cccc(COC3CCOC3)n2)C12CCC2,OPXZNWXKBNZBHZ-UHFFFAOYSA-N
rxn:2:70234:129456,COc1ccc2c(c1)CCN1CCC(NCCCC(C)N3CCCOCC3)CC21,VECSNNWBMCYBJX-UHFFFAOYSA-N
rxn:2:70234:90102,COc1cccc2c1SCCC(NCCCC(C)N1CCCOCC1)C2,NIFQWVUMKQOGIQ-UHFFFAOYSA-N
rxn:2:70570:127548,COc1cccc2c1C(NCC(C)CCN1CCN3CCCCC3C1)COC2,DKOLCENYTMBXSM-UHFFFAOYSA-N
rxn:2:70600:91293,COc1ccc(C(C)NCCCOC2COC2)cc1CN1CCCCCC1,ZJDVOKUPRPSGKQ-UHFFFAOYSA-N
rxn:2:70618:139821,COCC1(CCNC2CCCCC2CN2CCOC3CCCC32)CCOCC1,OUBPOKFMUQJATL-UHFFFAOYSA-N
rxn:2:70618:94795,COCC1(CCNC2CCCC2CN2CCOC3CCCCC32)CCOCC1,BPWUBGPKWNLEFE-UHFFFAOYSA-N
rxn:2:70820:132617,C[Si](C)(C)c1ccc(C2CC2CCNCC2CCCCN2CC2CC2)cc1,CLVFZIBDGBHZKR-UHFFFAOYSA-N
rxn:2:77965:156415,COc1ccc2cc(C(CC3=NCCO3)NCC34COCCN3CCOC4)ccc2c1,GTMDCQYXHMXIFQ-UHFFFAOYSA-N
rxn:2:78620:171550,COC1(CNC2CCC(c3ccc(-c4cccc5c4OCO5)cc3)CC2)COCCOC1,LHPMHJHXTPQBRS-UHFFFAOYSA-N
rxn:2:79350:116020,COCC(CC1CCOCC1)NC(C)c1ccccc1OCC1CCCO1,CFLNTNAMYPPOKM-UHFFFAOYSA-N
rxn:2:83816:134293,COC(CNCC#Cc1cc(C)ccc1OCC1CCOC1)C1CCOC1,BDBNJNDJEIXSAS-UHFFFAOYSA-N
rxn:2:84473:101800,COc1cc(C2CC2CCNC2CCN(C3CCC3)C(C)C2)cc2c1OCO2,UFCOZMLHCHACFL-UHFFFAOYSA-N
rxn:2:86915:109105,COc1cc2occc2cc1C(C)NCC1CCC(C)CC1OCC1CCCO1,YRIIPZFETNDYRR-UHFFFAOYSA-N
rxn:2:86915:95668,COc1cc2occc2cc1C(C)NCC1CCC(COC2CCCCC2C)O1,CHTQXLAULGGEHI-UHFFFAOYSA-N
rxn:2:89237:108419,CC1(CCCNCC2CCCCN2C2CCCCC2)CC1,KFLITHYTLJBYOU-UHFFFAOYSA-N
rxn:2:89398:69184,C[Si](C)(C)C1CC(NCc2cccc(COC3CCOC3)n2)C12CCC2,OPXZNWXKBNZBHZ-UHFFFAOYSA-N
rxn:2:90102:127548,COc1cccc2c1SCCC(NCC(C)CCN1CCN3CCCCC3C1)C2,WDMJJGACDRCJML-UHFFFAOYSA-N
rxn:2:91771:128740,COc1ccc(C)cc1CCC(C)NOCC1CCCCN1CC1CCCO1,ZTHFAGZGOWQWSV-UHFFFAOYSA-N
rxn:2:92302:147636,CCC(CNC1c2cccc(OC)c2OCCC1CN1CCOCC1)N1CCCC1,LYYWRHHKLHRPNT-UHFFFAOYSA-N
rxn:2:92790:122629,COc1ccc(C(C)NCCOC2CCOC2)cc1CN1CCOCC1,TWCQBKHLRPMUOP-UHFFFAOYSA-N
rxn:2:93940:147201,COc1ccc2c(c1)C(NCCC1CCCCC(N3CCOCC3)C1)c1ccccc1CO2,GKDCABKMFSSBCS-UHFFFAOYSA-N
rxn:2:94276:127548,COc1ccc2c(c1)SCCCC2NCC(C)CCN1CCN2CCCCC2C1,KDGPXQGMKSIVLI-UHFFFAOYSA-N
rxn:2:94905:146149,COc1ccccc1-c1ccc2c(c1)OCCC2NCC1CCC(COC2CCCCC2)O1,FSHZWRDBCJDLFP-UHFFFAOYSA-N
rxn:2:95168:103021,COc1cccc(C2(N3CCC(NCC[C@H]4CO[C@H](C)CO4)CC3)CC2)c1,GQTMNYPKZBEJIG-UTKZUKDTSA-N
rxn:2:95668:146149,COc1ccccc1-c1ccc2c(c1)OCCC2NCC1CCC(COC2CCCCC2C)O1,CEJHTMNVKCJANG-UHFFFAOYSA-N
rxn:2:95668:86915,COc1cc2occc2cc1C(C)NCC1CCC(COC2CCCCC2C)O1,CHTQXLAULGGEHI-UHFFFAOYSA-N
rxn:2:97442:128740,COc1ccc(C)cc1CCC(C)NC1CCOCC1OCC1CCCCO1,FBLFPVREWYEFMO-UHFFFAOYSA-N
rxn:2:98543:145434,CCC(CNC1c2cccc(OC)c2OCCC1CN1CCCCC1)N1CCOCC1,UZNZRGNEIMAJKN-UHFFFAOYSA-N
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FCF9D34D6917644D_318CB58BB1376ECA_6029_UN,N(C13CC2CC(C1)CC(C2(F)F)C3)[S](C4=CC=CC(=C4C=C)F)(=O)=O,PVTAYXNVAYSBJC-UHFFFAOYSA-N
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rxn:2:107186:100839,COc1cc(C2CC2CNC(CCC2CCCCC2)C2CCCC2)cc2c1OCO2,HHBZKVROLVMIFJ-UHFFFAOYSA-N
rxn:2:110333:121266,CN1C2CC3CC1CC(NC1CCN(S(C)(=N)=O)CC1)(C3)C2,SCJXFWVXKYHODC-UHFFFAOYSA-N
rxn:2:111365:121983,COc1c(C)cc(C)cc1C(CCSC)NCC1CCC(C2CCCO2)O1,ZOGHDGUCVLCBKL-UHFFFAOYSA-N
rxn:2:116028:110217,COc1cc2c(cc1CNC1CCCCCC1CN(C)CC1CC1)OCO2,WNEMTLXAFIYPRQ-UHFFFAOYSA-N
rxn:2:116651:121983,COc1c(C)cc(C)cc1C(CCSC)NC(C1CCC1)C1CCCO1,ZBKSUHRIBMDJEL-UHFFFAOYSA-N
rxn:2:119759:119404,COCC#Cc1ccccc1C(C)NC(CC1CCCCC1)C1COCCO1,VYBSNJSTHITUBH-UHFFFAOYSA-N
rxn:2:119759:121983,COc1c(C)cc(C)cc1C(CCSC)NC(CC1CCCCC1)C1COCCO1,YUZWNJLWMMBOFO-UHFFFAOYSA-N
rxn:2:66707:77928,COCOc1cc2c(cc1C(C)NC(C)(c1ccc3c(c1)OCCCO3)C1CC1)CCO2,CBYIAMSQRMJMDH-UHFFFAOYSA-N
rxn:2:66737:116705,CN1CC2C3CC(NC45CC(N(C)C)(C4)C5)CC3C(C1)C2(F)F,VIQPSBQBVOWTRW-UHFFFAOYSA-N
rxn:2:68597:107310,COC1CCC2(CC1)CC(N[C@@H](c1ccc(O[Si](C)(C)C)cc1)C1CCC1)CCO2,PUEUCBDDJGXIHN-JXSFMEDBSA-N
rxn:2:70216:84487,CN1C2CCCC1C(NC1CCN(S(C)(=N)=O)CC1)C2,YXGXIQBXZHGMDY-UHFFFAOYSA-N
rxn:2:74988:150331,COc1ccc(C(C)NCCOC2CCCCCC2)cc1-c1ccc2c(c1)OCCCO2,VTBBYTMSOPBROZ-UHFFFAOYSA-N
rxn:2:77220:112299,COc1ccc2c(c1)C(NC(CN1CCCCC1)c1ccc3c(c1)OCO3)CC1(CCCC1)O2,PQKURAHXIVYVQW-UHFFFAOYSA-N
rxn:2:77928:100917,COCOc1cc2c(cc1C(C)NCCC(c1ccc(C)o1)N1CCCCC1)CCO2,HZKPCQHFAMTDIO-UHFFFAOYSA-N
rxn:2:77928:120002,COCOc1cc2c(cc1C(C)NCCC(c1ccc3c(c1)CCO3)C1CCC1)CCO2,CFDKHMKPYUVRHS-UHFFFAOYSA-N
rxn:2:77928:123814,COCOc1cc2c(cc1C(C)NCc1cccc(C3(C4CCCCC4)COC3)c1)CCO2,AHAUZKUAFLYKGJ-UHFFFAOYSA-N
rxn:2:77928:130940,COCOc1cc2c(cc1C(C)NCc1ccc(CN3CCCC3C3CCCC3)o1)CCO2,PNEDEXCXUKZWIJ-UHFFFAOYSA-N
rxn:2:77928:80263,COCOc1cc2c(cc1C(C)NC(c1ccc3c(c1)CCCO3)C1COCCO1)CCO2,WXNBJEGWXZFDDE-UHFFFAOYSA-N
rxn:2:77928:84108,COCOc1cc2c(cc1C(C)NCc1ccc3c(c1)CN(CC1CC1)CCO3)CCO2,PJEHEACDYVHLNM-UHFFFAOYSA-N
rxn:2:78160:84826,COc1ccc(NC2C3(N4CCOCC4)OCC4(C)C3CCC24C)c2[nH]ccc12,VCVHFVAVLIYTSM-UHFFFAOYSA-N
rxn:2:79336:130569,CON(C)C(CNC1CCCc2c(OCC3CCCCC3)cccc21)c1ccc(C)o1,RFAIXIKUDWYKDK-UHFFFAOYSA-N
rxn:2:84473:101709,COc1cc(C2CC2CCNC(c2ccc3c(c2)OCCCO3)C2CCCCC2)cc2c1OCO2,ISRCBMYTGWGYJP-UHFFFAOYSA-N
rxn:2:84473:103699,COc1cc(C2CC2CCNC2CCc3c(OC4CCCCC4)cccc32)cc2c1OCO2,DWMQINZBDNYTFP-UHFFFAOYSA-N
rxn:2:84473:107897,COc1cc(C2CC2CCNC2CCCc3cccc(OC4COC4)c32)cc2c1OCO2,RVZUPJBMBXMJBL-UHFFFAOYSA-N
rxn:2:84473:126446,COc1cc(C2CC2CCNC(c2ccc3c(c2)CCCC3)C2CCCCO2)cc2c1OCO2,BHELCNWWZGPPLG-UHFFFAOYSA-N
rxn:2:84473:128918,COc1cc(C2CC2CCNC(c2ccc3c(c2)CCCO3)C2COCCO2)cc2c1OCO2,BFYFSYMHDZTPCH-UHFFFAOYSA-N
rxn:2:84473:93584,COc1cc(C2CC2CCNC2CCc3cc(N4CCOCC4)ccc32)cc2c1OCO2,DNWBSZBFTXRHCS-UHFFFAOYSA-N
rxn:2:84605:121694,CN(C)CCN1CCCC1CNc1cccc(OC2CCN(C)CC2)n1,KYSSSEFRYNHNQW-UHFFFAOYSA-N
rxn:2:84826:101379,COc1ccnc2c(NC3C4(N5CCOCC5)OCC5(C)C4CCC35C)c[nH]c12,QJPJNBLRPWUKBG-UHFFFAOYSA-N
rxn:2:84826:80856,COc1c[nH]c2c(NC3C4(N5CCOCC5)OCC5(C)C4CCC35C)cccc12,JOFGWNPUCZJVSL-UHFFFAOYSA-N
rxn:2:88457:84473,COc1cc(C2CC2CCNC2CCc3cccc(OC4CCCCC4)c32)cc2c1OCO2,SVVVFBSZBIAGED-UHFFFAOYSA-N
rxn:2:93658:112299,COc1ccc2c(c1)C(NC(CN1CCCC1)c1ccc3c(c1)OCO3)CC1(CCCC1)O2,QEGBVFCELKIXHK-UHFFFAOYSA-N
0083E5F92E2B0E55_AA88013FE04ABC04_6041_UN,C[S](=O)(=O)C1=CC=C(S1)NC2=C(OCCCC)C=CC(=C2)OC,BWKLMPAFMRHHMN-UHFFFAOYSA-N
0848FE083BA9E3B5_5B29FEB671C1B5BE_6041_UN,COC1=C(C=C(C=C1)[N](=O)=O)NCC2=CC=CC(=C2)OCCCOC,YWHKPYALKLIIKF-UHFFFAOYSA-N
0C1A6C5CB4FB2AD1_F6A0B2780A20A971_6041_UN,CC1=C(C(=C(C=C1)NCC2=CC(=C(C=C2)[N](=O)=O)F)C)C(=O)O,UKWWMDXECXZYKR-UHFFFAOYSA-N
0D59CB6F583F6601_97E8A4361DCB30B8_6038_UN,CC1=CC(=C(C=C1)[N](=O)=O)NC(CCCCC2=CC(=C(OC)C=C2)OC)=O,VKGFGYHRIVCQIZ-UHFFFAOYSA-N
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rxn:2:103853:115996,CCC(C)N(CC)C1CCCCCC1NCCN1CCC(N(C)C)C1,KQMDMDRZNCUQSE-UHFFFAOYSA-N
rxn:2:103853:135290,CCC1CCC(NCCN2CCC(N(C)C)C2)C(CN(CC)C2CC2)C1,VUNNIVQQGUCCLR-UHFFFAOYSA-N
rxn:2:108124:133359,Cc1cc(CC2CCCCC2NCCN(C)C2CCCCC2N(C)C)n[nH]1,WJSHBMGABRIWSM-UHFFFAOYSA-N
rxn:2:110671:141384,Cc1nc(CN2CCC(C)CC2)sc1CNC1CCCC(N(C)C)C1,ZRLQURONQXWQBT-UHFFFAOYSA-N
rxn:2:116244:122376,Cc1nc(NC2CCCCCC2N(C)Cc2ccccc2C)c(N(C)C2CCCCCC2)[nH]1,ORCJBIMBWHBUJP-UHFFFAOYSA-N
rxn:2:117382:119164,CCCCN(C)CC1CCCCC1N[C@H]1C[C@H](N(C)C)C1,HTTDAZNIZIXDNI-GFHJVICUSA-N
rxn:2:117382:123809,CCCCCN(C)C1CCCCCC1N[C@H]1C[C@H](N(C)C)C1,HEQNGBJCSUBTMK-POSCCBCBSA-N
rxn:2:119164:132798,CCCCN(C)CC1CCCCC1N[C@H]1C[C@@H](N(C)C)C1,HTTDAZNIZIXDNI-ZTOOSOLZSA-N
rxn:2:120148:133359,CCC(NCCN(C)C1CCCCC1N(C)C)C1CCN(CC)CC1,WSXZBHXDJQSTOP-UHFFFAOYSA-N
rxn:2:120901:123611,Cc1nc(N(C)C2CCCC2)c(NC2CCCCCC2CN(C)Cc2ccccc2)[nH]1,AKRKILGPXSFIKD-UHFFFAOYSA-N
rxn:2:121973:141384,CC1CCCC(N(C)Cc2csc(NC3CCCC(N(C)C)C3)n2)C1,UUJFRUKXLCKYGP-UHFFFAOYSA-N
rxn:2:123809:132798,CCCCCN(C)C1CCCCCC1N[C@H]1C[C@@H](N(C)C)C1,HEQNGBJCSUBTMK-LPOKXYRGSA-N
rxn:2:135290:136189,CCC1CCC(N[C@@H]2CC[C@H](N(C)C)C2)C(CN(CC)C2CC2)C1,OJHOQDKNLKFQLC-UTODDGAWSA-N
rxn:2:66774:133359,CCC(NCCN(C)C1CCCCC1N(C)C)C1CCCN(CC)C1,WCLBBHYOZCNEBI-UHFFFAOYSA-N
rxn:2:66774:85458,CCC(NCCN(C)C1CCC(N(C)C)CC1)C1CCCN(CC)C1,CRIBSPGCXGJRRJ-UHFFFAOYSA-N
rxn:2:69184:115914,CCN(CCNC1CC([Si](C)(C)C)C12CCC2)[C@H]1CCCN(C)C1,HFXSTNZRFLZFFD-VIQWUECVSA-N
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rxn:2:69833:98120,COc1ccc2c(c1)OCCN(CCCNC1CCOC(c3ccc4c(c3)OCO4)C1)C2,FZSFJYFLPFIRHX-UHFFFAOYSA-N
rxn:2:71174:133359,CCCC(NCCN(C)C1CCCCC1N(C)C)C1CCCCC1,RMVSRAZTCXLSAY-UHFFFAOYSA-N
rxn:2:73943:104771,CC(C)N(C)C1CCCN(CCNC2CC3CCCN3C(C)(C)C2)C1,WFWLRBHJXCRTNO-UHFFFAOYSA-N
rxn:2:74479:133359,Cc1oc2c(c1C(C)NCCN(C)C1CCCCC1N(C)C)CCC2,RISIPJGDWAAPPB-UHFFFAOYSA-N
rxn:2:74555:70459,CCN(CC)CC1CCCCC1N[C@]1(C)C[C@H](N(C)C)C1,INNXNPKKJCEUIS-KUPNBSADSA-N
rxn:2:75600:133359,CCC1CCCC(CNCCN(C)C2CCCCC2N(C)C)N1CC,LVLDWMYZZLPZKG-UHFFFAOYSA-N
rxn:2:75926:113715,CN1C2CCC1CC(Nc1nc[nH]c1C1C3CC4CC(C3)CC1C4)C2,IICAJVGQHRXGCO-UHFFFAOYSA-N
rxn:2:77502:133359,CCCC(NCCN(C)C1CCCCC1N(C)C)C1CCC1,VVYMQTJZJFTCAG-UHFFFAOYSA-N
rxn:2:79084:113485,CC1CC2C(CC1NC1CC3COCC(C1)N3C)[C@H]1CC[C@@H]2C1,OSOHTTKLEOHMNM-CFYDGGKESA-N
rxn:2:80566:109704,CN(C)C1CCCN(CCNC2CCCC(SC(C)(C)C)C2)C1,JANZTVMPDDGDBO-UHFFFAOYSA-N
rxn:2:81412:111089,CCN(CCNC1CCCC(CN(C)C)C1)[C@@H]1CCN(C)C1,NUYNLDMVLGENSW-DAWZGUTISA-N
rxn:2:81412:141384,CCN(CCNC1CCCC(N(C)C)C1)[C@@H]1CCN(C)C1,VSZYKMYDCWIFHK-OFLPRAFFSA-N
rxn:2:83848:130848,CN1CC2CCC1CC2Nc1nc(N(C)C2C3CC4CC(C3)CC2C4)no1,DTZKUSHMKBQPIY-UHFFFAOYSA-N
rxn:2:85132:133359,CCC(NCCN(C)C1CCCCC1N(C)C)C1CCN(CC)C1,GAEZOWMMHQIHBZ-UHFFFAOYSA-N
rxn:2:85543:115996,CCC(C)N(CC)C1CCCCCC1NCC1CC(N(C)C)C1,ATMYJTXUIYTYIW-UHFFFAOYSA-N
rxn:2:88564:137723,CC12COC3(S(=O)(=O)[O-])C1CCC2(C)C3NC12COC(C1)C2,KAGPVKGRZDTGSF-UHFFFAOYSA-M
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rxn:2:89318:132988,CCN(CCNC1CCCC(N(C)C)CC1)[C@@H]1CCCN(C)C1,WTCQKDRRMPHNBY-CTWPCTMYSA-N
rxn:2:98407:133359,CCCC(NCCN(C)C1CCCCC1N(C)C)C1CCCC1,ZIYMDUKPUYYJTA-UHFFFAOYSA-N
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rxn:1:44987:29569,COc1ccc2c(c1)CCC1C2=CCC2(C)C1CCC2(O)c1cn(CC2Cc3cc(C)ccc3O2)nn1,UATYIALPLFYRCP-UHFFFAOYSA-N
rxn:1:62529:29569,COc1ccc2c(c1)CCC1C2=CCC2(C)C1CCC2(O)c1cn([C@@H]2CCOc3c(C)cc(C)cc32)nn1,PYPKGXOVYNPFBF-LRKNBSKASA-N
rxn:2:109782:122103,COC1(CCNC(c2cc3c(c(C(C)C)c2)OCCCC3)C2CC2)COC1,MMQVPCAUPKOZPG-UHFFFAOYSA-N
rxn:2:115474:155490,COc1ccc2ccccc2c1C(CN1CCCCC1)NCCC1COCC2(CCC2)O1,WUSMZEIDOJGFND-UHFFFAOYSA-N
rxn:2:115829:122103,COC1(CCNC(CCC2CCCC2)c2ccc3c(c2)CCC3)COC1,SXCAFWNSNQUWBE-UHFFFAOYSA-N
rxn:2:117511:172800,COC(CNC1CCCc2c(C)cc(-c3cccc4c3OCO4)c(C)c21)CC1CCCO1,KUDXLVLAXMRLSV-UHFFFAOYSA-N
rxn:2:118784:68379,CC(N[C@H]1C[C@H]2[C@H]3CC[C@H](C3)[C@H]21)c1cccc(OC2CN3CCC2CC3)c1,NIDIJFMZLICSFU-LJIJBXRSSA-N
rxn:2:122183:84711,c1cc(OC2CCN(C3CC3)CC2)c(NC2C[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]23)cn1,VOHYRVKYZQDAEN-CNHMNRMKSA-N
rxn:2:122561:107897,c1cc2c(c(OC3COC3)c1)C(NC1CCCC(c3ccc4c(c3)CCCS4)C1)CCC2,DQTIXVJGJPZKBJ-UHFFFAOYSA-N
rxn:2:124247:66045,c1ccc2c(c1)CCN2C1CCC(NC2(C3(c4ccc5c(c4)CCO5)COC3)CC2)CC1,WGMHVZSUBQSPJN-UHFFFAOYSA-N
rxn:2:124538:122103,COC1(CCNC(c2ccc3c(c2)CC(C)O3)C2CCCCO2)COC1,NYYPUIVAAGBIKP-UHFFFAOYSA-N
rxn:2:124763:71351,CCS(=O)(=O)C(C)C(NC(CC(C)(C)C)c1cc(C)n(C(C)C)c1C)c1cccc(C)c1,TVTNJILRUMNQFR-UHFFFAOYSA-N
rxn:2:128583:155490,COc1ccc2ccccc2c1C(CN1CCCCC1)NCCCC1CCCCO1,XVLBLTDHNQPUJG-UHFFFAOYSA-N
rxn:2:128730:158837,COc1ccc2oc(-c3cccc4c3C(NCCC3CCCC(OC5CCCCC5)C3)CO4)cc2c1,RASUVPZNKSOWMM-UHFFFAOYSA-N
rxn:2:130220:143651,COCOc1ccc(C)cc1-c1cccc2c1CCC2NCC1CCCCC1OCC1CCCCO1,ZADKUDDUBDMXGO-UHFFFAOYSA-N
rxn:2:130220:146472,COCOc1ccc(C)cc1-c1ccc2c(c1)OCCC2NCC1CCCCC1OCC1CCCCO1,NGGJZKKFGWPXTR-UHFFFAOYSA-N
rxn:2:135573:123707,CSCCC(NC(C)SC(C)(C)C1CCC(C)CC1=O)c1nnco1,OWDBOUWZXBXEOB-UHFFFAOYSA-N
rxn:2:139109:172332,CC12CCC3c4ccccc4CCC3C1CCC2Nc1nnc(CC2CCCCC2)o1,JYNNGDZTPCCCPZ-UHFFFAOYSA-N
rxn:2:143730:134826,O=S1(=O)CC(NC2CC3CCC(C2)N3c2ccc3c(c2)OCO3)c2cc3c(cc21)CCC3,LKFYISOAZMMGAX-UHFFFAOYSA-N
rxn:2:167574:143730,O=S1(=O)CC(NC(c2ccc3ccccc3c2)C23CN4CN(CN(C4)C2)C3)c2cc3c(cc21)CCC3,KHLBOCXQLLAHCS-UHFFFAOYSA-N
rxn:2:169220:97404,O=S1(=O)CCC(CNC2c3ccccc3-c3ccc(-c4cccc5c4CCC5)cc32)(N2CCOCC2)CC1,JSLXNOWTVRXJPH-UHFFFAOYSA-N
rxn:2:170237:102399,O=S(=O)(C1CCCC1)C1CCC(NC2CCC3CCc4c5ccccc5cc5ccc2c3c45)CC1,PHFISEDNVNIBKK-UHFFFAOYSA-N
rxn:2:170237:69013,O=S1(=O)CCC(C2(NC3CCC4CCc5c6ccccc6cc6ccc3c4c56)CCCCC2)C1,NXHNMFQUDZAVBS-UHFFFAOYSA-N
rxn:2:170237:84906,O=S1(=O)CCC(N2CCCC(CNC3CCC4CCc5c6ccccc6cc6ccc3c4c56)C2)C1,ZMOOWKIZYGITIP-UHFFFAOYSA-N
rxn:2:172253:69013,O=S1(=O)CCC(C2(NC3CCC(c4ccc(-c5ccc6[nH]ccc6c5)cc4)CC3)CCCCC2)C1,AFHOUBHSPVKMOY-UHFFFAOYSA-N
rxn:2:66687:77321,CC1CCc2cc3c(cc2C(NCc2ccccc2COC2CCCCC2)C1)OCCCO3,IJMKMOGEBNUCQN-UHFFFAOYSA-N
rxn:2:67566:120670,CC1CSc2ccccc2C1NOCC1CCN(CC2CCCO2)CC1,QCAQEMPMIIZXFV-UHFFFAOYSA-N
rxn:2:67851:104321,c1cc(NC2CCC(Cc3ccc4c(c3)CCCS4)CC2)ccc1COC1CCCCC1,JVJLMXFZRKTAFM-UHFFFAOYSA-N
rxn:2:67851:96356,c1ccc(COC2CCCCC2NC2CCC(Cc3ccc4c(c3)CCCS4)CC2)cc1,CTZTZFDWPFPZIF-UHFFFAOYSA-N
rxn:2:68061:124001,CC(CNC1CC2(CSC2)Oc2ccccc21)COC1CCCCCC1,FXLCJYXSZYFUCH-UHFFFAOYSA-N
rxn:2:68061:91261,CC(CNC1CC2(COC2)Oc2ccccc21)COC1CCCCCC1,HBEBOJYYABIJJO-UHFFFAOYSA-N
rxn:2:68597:158785,COC1CCC2(CC1)CC(NCCC1CC1c1ccc3c4c(cccc14)CC3)CCO2,ANMIZHHPESFUGM-UHFFFAOYSA-N
rxn:2:68597:77531,COC1CCC2(CC1)CC(NCCC1c3ccccc3CCN1CC1CC1)CCO2,VGOSXSHCBYCCRZ-UHFFFAOYSA-N
rxn:2:68597:88698,COC1CCC2(CC1)CC(NCCC1CCc3cccc(OC(C)C)c31)CCO2,DTKDTYDDIXJPMS-UHFFFAOYSA-N
rxn:2:68694:86625,COC(CCNC(c1ccc2c(c1)COC2)C1CCCCO1)c1ccc2c(c1)OCCCO2,VBJDSKQRFYYJBJ-UHFFFAOYSA-N
rxn:2:71752:139433,CC1CCCC(OCc2cccc(NC3COCCc4cc5c(cc43)OCCCO5)c2)C1,JLMLELBSPXALHO-UHFFFAOYSA-N
rxn:2:72278:122103,COC1(CCNC(CCC2CCCCC2)c2ccc3c(c2)CCC3)COC1,BUZLTZTVGOPHQZ-UHFFFAOYSA-N
rxn:2:72278:127434,COC1(CNC(CCC2CCCCC2)c2ccc3c(c2)CCC3)COC1,BOVQCOJHDXULTA-UHFFFAOYSA-N
rxn:2:76983:86746,CC1CCc2ccccc2C1NCC1CCC(COC2CCOCC2)O1,UABHXQKNCIGSIJ-UHFFFAOYSA-N
rxn:2:79993:169217,COC1(CNC2CCOc3c(-c4ccc(OC5CC5)cc4)cc(C)cc32)CCCC(C)CC1,NFOQGWPQNTUDMR-UHFFFAOYSA-N
rxn:2:80088:122211,COC1(CCNC(CC2=NCCO2)c2ccc3c(c2)OCO3)CCCC1,AIPCXALNYRCLPF-UHFFFAOYSA-N
rxn:2:82377:130220,CC1COc2ccccc2C1NCC1CCCCC1OCC1CCCCO1,BVTXBOKNQYLJDM-UHFFFAOYSA-N
rxn:2:83458:69881,CC(C)CS(=O)(=O)CCNC(C)c1c(C(C)C)cc(C(C)C)cc1C(C)C,HGFZIYIXFHNEOZ-UHFFFAOYSA-N
rxn:2:85458:140289,CC1CC2(CCC2NCCN(C)C2CCC(N(C)C)CC2)C1,DKIOKNAPUSCNQQ-UHFFFAOYSA-N
rxn:2:86625:89106,COC(CCNC1CCCC2(C1)OCCc1ccccc12)c1ccc2c(c1)OCCCO2,RZXKQJAWBQFNQR-UHFFFAOYSA-N
rxn:2:86746:129042,CC1CCCc2ccccc2C1NCC1CCC(COC2CCOCC2)O1,KWDSSUGOSKKHGG-UHFFFAOYSA-N
rxn:2:86746:82377,CC1COc2ccccc2C1NCC1CCC(COC2CCOCC2)O1,VXIGDQZADOPUKG-UHFFFAOYSA-N
rxn:2:92129:92456,COC(CNC(CCN1CCCCC1)c1ccc2c(c1)CCC2)c1ccc2c(c1)OCO2,FYWXJLGVYOWHPK-UHFFFAOYSA-N
rxn:2:92456:135458,COC(CNC(CN1CCCCCC1)c1ccc2c(c1)CCC2)c1ccc2c(c1)OCO2,POEPAYHNHAXQIF-UHFFFAOYSA-N
rxn:2:92832:171622,Cn1c2c(c3cc(C4CCCCC4)ccc31)CCCC2NCCOCc1ccc2c(c1)CCCS2,WTAKYICYZKUAGX-UHFFFAOYSA-N
rxn:2:94905:112783,CC1OCc2ccccc2C1NCC1CCC(COC2CCCCC2)O1,FUXVEPIXVKDZCR-UHFFFAOYSA-N
rxn:2:94905:156397,COc1cc2c(c3ccccc13)CCCCC2NCC1CCC(COC2CCCCC2)O1,GMALUYFYGNZLFK-UHFFFAOYSA-N
rxn:2:95668:104830,CC1CCCCC1OCC1CCC(CNC2CCc3ccccc3OC2)O1,FMYJVWXEQBWVIW-UHFFFAOYSA-N
rxn:2:95668:117762,CC1CCCCC1OCC1CCC(CNC2CCCOc3ccccc32)O1,YODORYIWHHRJRH-UHFFFAOYSA-N
rxn:2:95668:161593,COc1cc2c(c3ccccc13)CCC2NCC1CCC(COC2CCCCC2C)O1,JVXQFGQFZAJSSV-UHFFFAOYSA-N
rxn:2:97368:158875,COc1cc2c(cc1-c1cccc3c1CCC3)CCC2NCC1CN(CCC2CSC2)CCO1,GUBDJMNLGFQITQ-UHFFFAOYSA-N
02615641D5DB9581_9AE09395E7CE0728_6041_UN,COC(=O)C1=C(C(=CC(=C1)[N](=O)=O)NCC2=C(C=CC(=C2)OC)F)F,INCDAONTHIGRQN-UHFFFAOYSA-N
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086C925F008CC9EA_F56CF687BEFF7E80_6039_UN,O([C@@H]1COC[C@H]1N2CCOCC2)CCC3CCCOC3,LNYJXNCGMMODMC-JVIGXAJISA-N
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rxn:2:67179:93299,CN(C)[C@H]1COC[C@@H]1NC1C[C@H]2C[C@@H]3C[C@H](C2)C[C@H]1C3,FWQBFJIQBJFHPT-JZACMDFMSA-N
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rxn:2:74530:86746,C1CC(OCC2CCC(CNC3CCOC3)O2)CCO1,CUQAQOULDUHYIW-UHFFFAOYSA-N
rxn:2:79084:121931,CC1CC2C(CC1N[C@H]1C[C@H]3CCC[C@@H](C1)N3C)[C@H]1CC[C@@H]2C1,FGEZJAYTMQAJQH-RHQOTLROSA-N
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rxn:2:82771:92710,FC12CCCC(CC(Nc3ccc(N4CCC5(CCCCO5)C4)cc3)C1)C2,OBCILCZFLTYFAC-UHFFFAOYSA-N
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rxn:2:86746:81260,C1CC(OCC2CCC(CNC3CCOC4CC34)O2)CCO1,FURKVLLJMQWNGZ-UHFFFAOYSA-N
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F26093D99BAF8CCA_86DDD754D07D4F23_6035_DP,N1CC3(C1)OC4(COC2=CC(=C(C)C=C2)Cl)CC3(N)C4,NNMQZPQVEMOVKF-UHFFFAOYSA-N
F34A4B03D42F0DA1_CDA9A16C0941FF89_6028_UN,COC1=CC(=C(C(=C1)OC)CN[S](C2=C(C=CC(=C2)Cl)Br)(=O)=O)OC,ZHFZJQXLKXNFKY-UHFFFAOYSA-N
F3DE7CB6C658288A_48D68FB457FB5D0A_6026_UN,FC1(F)CC1C2=C(C=CC=C2)[S](=O)(=O)NC3=C(C=CC(=C3)OC)C,PFYDBBZZYJIAJL-UHFFFAOYSA-N
F42CCEF8B41C895B_52023E8CE39FF913_6026_DP,[NH]1C(=CC2=C1C=CC=C2)[S](=O)(=O)NCC3=CC(=CC(=C3)OC)F,LZLBMORARJIUJE-UHFFFAOYSA-N
F571516DF4B94C8E_A679167EBD0CB7F1_6041_UN,COC1=CC2=C(C=C1)C=C(N=C2)NC4=C(C=C3OCCCOC3=C4)[N](=O)=O,ZQFHNWQWSBOADE-UHFFFAOYSA-N
F5BC668336F9CB39_3FF209DABED78651_6026_UN,FC1(F)CC1C2=CC=C(C=C2)[S](=O)(=O)NC3=C(C=CC(=C3)OC)Cl,TZVHWVHAEUSGGA-UHFFFAOYSA-N
F5FE07AD0D9DFF76_0AA900E4F8CDF073_6041_UN,O=[N](=O)C2=C(C=C1OCCOC1=C2)NC3=CC=CC(=C3)CN(C)C,ZOPLSWJCOZXPSS-UHFFFAOYSA-N
F6B70B298B8BBF13_31D8018C07C3EE04_6026_UN,COCC1=CC=C(C=C1)[S](=O)(=O)NC2=C(C=C(OC)C=C2)C(F)(F)F,KLHZENNKMOOZJS-UHFFFAOYSA-N
F87F108504A32928_8192AF46AF44089A_6041_UN,C1(=CC(=CC=C1)C2OCCCO2)NC3=C(N(C)C)C=CC=C3,PQOOOCRRYCTUJP-UHFFFAOYSA-N
FBF9010522145C8C_C59F7CF91BD1CD78_6035_UN,CN(C)[C@@H]1CNC[C@H]1OC2=CC4=C(C=C2)OC3(CCCC3)O4,ZWFBYUJBSIZBAC-CZUORRHYSA-N
FDFE785208E41D78_1CEB358E663FB322_6041_UN,COC2=C1C=NC=CC1=CC=C2NC4=C(C=C3OCCCOC3=C4)[N](=O)=O,JXZOZDOKKBEHAK-UHFFFAOYSA-N
rxn:2:100869:141384,CN(C)CC1(CNC2CCCC(N(C)C)C2)CCCC1,FNPBNIMLFBVZHZ-UHFFFAOYSA-N
rxn:2:102829:138688,CN(C)C[C@@H]1COC[C@H]1NC1CC2CC1C1CCCC21,UVMBSTJQIXVFQZ-DYCMPXMBSA-N
rxn:2:105859:126065,CN(CCNC1CCC(F)C2CCC12)CC1CCOCO1,SFGREPJSMOXTSL-UHFFFAOYSA-N
rxn:2:106465:120189,CCCCC1CC(N[C@H]2CCC[C@@H]2N(C)C)C12CCC2,JCUZRGRIIZPRSO-YZUHTNEWSA-N
rxn:2:106465:138252,CCN(C)C1CCCCCC1N[C@H]1CCC[C@@H]1N(C)C,JAKQNWXMVYHZMX-SOEBMCCKSA-N
rxn:2:109503:132904,CN(C)CCCN1CCC(NC2CCO2)C2CCCCC21,VPYUBISZHAETDI-UHFFFAOYSA-N
rxn:2:111089:135101,CN(C)CC1CCCC(N[C@H]2CCCC[C@@H]2N(C)C)C1,TXDWYMVOXLNAIF-GQGLESIBSA-N
rxn:2:116028:120820,C[C@H]1C[C@H](NC2CCCCCC2CN(C)CC2CC2)CN1C,PLYQVRPYTAISOP-BARLLCKDSA-N
rxn:2:117113:135101,CN(C)CC1CCCCC1N[C@H]1CCCC[C@@H]1N(C)C,YKXBMHVPYVJMKP-GQGLESIBSA-N
rxn:2:118222:138252,CCN(C)C1CCCCCC1Nc1cc(C2CCCCCC2)nn1C,FPDWNDYFCDOVIV-UHFFFAOYSA-N
rxn:2:118683:131521,CC1CN(CCNC2CCCCC2C2COC2)CC(C)N1C,VOXISNSTNSWPGY-UHFFFAOYSA-N
rxn:2:119746:138382,CC1CC(NCCCN2CCOCC3CCCC32)CCN1C,QIHSKPVXTKBUAO-UHFFFAOYSA-N
rxn:2:123455:141471,CC1CCCC(CNCCN2CC3COCC3C2)N1C,JUXSISGLVJOPTP-UHFFFAOYSA-N
rxn:2:124110:140330,CN1CC[C@H](N(C)CCNC2CCSC3(COC3)C2)C1,CNUGYLLEHTWJPK-KZUDCZAMSA-N
rxn:2:126228:131521,CC1CN(CCNC2CCC(C3COC3)CC2)CC(C)N1C,QCBUYOJHWGLRJJ-UHFFFAOYSA-N
rxn:2:132904:140566,CN(C)CCCN1CCC(NC2CCCCO2)C2CCCCC21,RJJVNLOBHAFSTN-UHFFFAOYSA-N
rxn:2:135101:132988,CN(C)C1CCCC(N[C@H]2CCCC[C@@H]2N(C)C)CC1,BPWHOWFTOOXFQA-GQGLESIBSA-N
rxn:2:138252:135101,CCN(C)C1CCCCCC1N[C@H]1CCCC[C@@H]1N(C)C,GUQKXEQJPBXGMM-NALMEZQBSA-N
rxn:2:67358:86382,CN(C)C[C@@H](NC1CCCCC1N(C)C)C1CCCCC1,FTYPEWBRNRFIJZ-LXPRWKDFSA-N
rxn:2:69267:131521,CC1CN(CCNC2CCOC3(CCCC3)C2)CC(C)N1C,LXKJOANHZAPJOA-UHFFFAOYSA-N
rxn:2:69351:88365,CC1CCCCC1N(C)CCCNC1CCOCC12CC2,ZKSAJQSETNJWSJ-UHFFFAOYSA-N
rxn:2:70216:103805,CN(CCNC1CC2CCCC1N2C)C1CCCCCC1,PTVRONQXTHZGJF-UHFFFAOYSA-N
rxn:2:71821:132904,CN(C)CCCN1CCC(NC2CCCO2)C2CCCCC21,CMUMGZVXLKXZGU-UHFFFAOYSA-N
rxn:2:72920:135101,CN(C)C[C@@H]1CCCCC1N[C@H]1CCCC[C@@H]1N(C)C,YKXBMHVPYVJMKP-VCAIXKDPSA-N
rxn:2:75326:101707,CN1CCC[C@H](N(C)CCNC2CCSC3(CCC3)C2)C1,LLZDCRKGLQCQQR-LYKKTTPLSA-N
rxn:2:77056:131105,CN(C)C[C@@H]1CCC[C@@H]1NC1CCN(C)C2CCCCC12,QRZQDMSIFOITRF-DVCYZQMISA-N
rxn:2:77056:138252,CCN(C)C1CCCCCC1N[C@H]1CCC[C@H]1CN(C)C,SJWQMXZJIOALMN-VYMRPNJYSA-N
rxn:2:81805:110292,CCC(CN(C)C1CCCN(C)C1)N[C@H]1CC[C@@H]2CCC[C@@H]21,WSHLKZRSLRCWHT-HJTRDACESA-N
rxn:2:84081:132215,CC1CC(NCCCN2CCC3COCC3C2)CN1C,LPDVQXXNGDFPPC-UHFFFAOYSA-N
rxn:2:84577:94584,CN(CC1CC1)CC1CCCCC1N[C@H]1CC[C@@H]1N(C)C,SZPVVPFVTQTPQM-FOIPXRHGSA-N
rxn:2:85590:116276,CN(C)[C@@]1(C)CCC[C@@H]1NC1CC(CN2CCCC2)C1,RPVYNELMFBGXEH-GQGLESIBSA-N
rxn:2:86453:109704,CN(C)C1CCCN(CCNC2CC(C)(C)C23CCC3)C1,IWEMUMIEXQKCOT-UHFFFAOYSA-N
rxn:2:88365:108825,CC1CCCCC1N(C)CCCNC1COC2(COC2)C1,GQNCVPYNPNLGTP-UHFFFAOYSA-N
rxn:2:88365:121424,CC1CCCCC1N(C)CCCNC1CC2(CCOCC2)C1,YCXXIVSVZWPRSY-UHFFFAOYSA-N
rxn:2:88365:122159,CC1CCCCC1N(C)CCCNC1CCOC2CCCCC12,DQQWTBXOMXHJFP-UHFFFAOYSA-N
rxn:2:88365:125698,CC1CCCCC1N(C)CCCNC1CCCOC12CCC2,GVNBQYIQNMTNPO-UHFFFAOYSA-N
rxn:2:88365:134994,CC1CCCCC1N(C)CCCNC1CCC12COC2,PMCXNFAXZNEWLE-UHFFFAOYSA-N
rxn:2:88365:91159,CC1CCCCC1N(C)CCCNC1CC2(CCOC2)C1,XIMQFWAMVJFHPY-UHFFFAOYSA-N
rxn:2:88970:139276,CN(C)CC1CCCC1NCCN1CCOCC2CCCC21,HGYFRQWTYKPFRG-UHFFFAOYSA-N
rxn:2:89164:125636,CCC1CCCCCC1NCCN(C)C[C@@H]1CCCN1C,UWTVSOOKGHEHIW-ADKAHSJRSA-N
rxn:2:89244:132988,CCN(C)C1(CNC2CCCC(N(C)C)CC2)CCCCC1,QLTUQMLDZNIFKJ-UHFFFAOYSA-N
rxn:2:92001:94145,CN(C)[C@H]1CCCC[C@H]1CNC1CCC(C)(C)C2CC12,LHMUZDMUUDDDFU-VGGKZCFMSA-N
rxn:2:94145:104325,CCC1CCC(NC[C@@H]2CCCC[C@@H]2N(C)C)C(F)C1,XASPFBSEDGWBKS-WERHSETGSA-N
rxn:2:94145:105660,CCCN(C)C1CCCCC1NC[C@@H]1CCCC[C@@H]1N(C)C,BBWRIOKCCNNVQT-BMHOQUIDSA-N
rxn:2:96294:119097,C[C@H]1CCC(NCCN2CCC3COCC3C2)CN1C,WDEYDMTWKQDHAT-CUUNVARJSA-N
rxn:2:96455:119097,CCC1CCCC(CNCCN2CCC3COCC3C2)N1C,MEEXBCAXPYLZMN-UHFFFAOYSA-N
rxn:2:96455:123455,CCC1CCCC(CNCCN2CC3COCC3C2)N1C,UYIINXJIQQFMHB-UHFFFAOYSA-N
rxn:2:96455:138382,CCC1CCCC(CNCCCN2CCOCC3CCCC32)N1C,NBMVHGZJBZLHBZ-UHFFFAOYSA-N
rxn:2:99409:98389,CC1CN(CCNC2COC3CCCOC3C2)CCN1C,ATNLQLMDUMQGJJ-UHFFFAOYSA-N
rxn:4:173572:223892,CN1CCN(CCCOc2ccc(-c3cc(COC(C)(C)C)cc(COC(C)(C)C)c3)cc2)CC1,AVYVJCXSHZFETH-UHFFFAOYSA-N
rxn:4:174578:223753,COC(=O)c1c(C)oc2cc(-c3ccc(C)c(OCCCN4CCN(C)CC4)c3)c(OC(=O)c3ccccc3)cc12,MDUWRUSVSHFHRO-UHFFFAOYSA-N
rxn:4:183961:223753,Cc1ccc(-c2ccc(OC[C@@H]3CCCN3C(=O)OC(C)(C)C)cc2)cc1OCCCN1CCN(C)CC1,TWHAEEMAOBUUSG-MHZLTWQESA-N
rxn:4:184721:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cc(OCC)cc(C(=O)N(C)OC)c3)cc2)CC1,FJZPWYVUVRWYON-HZCBDIJESA-N
rxn:4:200758:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cc(OC)c(C(=O)N4CCN(C(C)C)CC4)c(OC)c3)cc2)CC1,YFLQKDNSCFHLFL-SOAUALDESA-N
rxn:4:201778:223847,CCCCCC1CCC(c2ccc(-c3cccc(OCC(=O)N4CCN(C)CC4)c3)cc2)CC1,TVLXMFORHIEZHX-UHFFFAOYSA-N
rxn:4:201834:223753,Cc1ccc(-c2csc(C3=CCN(C(=O)OC(C)(C)C)CC3)n2)cc1OCCCN1CCN(C)CC1,SYZVQMJCRYWQOI-UHFFFAOYSA-N
rxn:4:201922:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cc(CCN4CCN(CC)CC4)ccc3F)cc2)CC1,MJDIGSPHHPYRAJ-DUYHBEBVSA-N
rxn:4:201956:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cc(OC)cc(C(=O)N4CCN(CC)CC4)c3)cc2)CC1,UPPSIVXGELBGIA-YHBQERECSA-N
rxn:4:201989:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCN(C)CC4)ccc3OCC)cc2)CC1,JWZDJDIBGPWJNE-DUYHBEBVSA-N
rxn:4:202284:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(OC)c(CN4CCC(N5CCCC5)CC4)c3)cc2)CC1,SRKKMXSIQYZHJI-MCZWQBSQSA-N
rxn:4:202306:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCN(CC)CC4)cc(C(C)(C)C)c3)cc2)CC1,KGSIOIHJFBTDIC-FBSWEULCSA-N
rxn:4:202306:224969,CCN1CCN(Cc2cc(-c3ccc(C(=O)OC(C)(C)C)c(C)c3)cc(C(C)(C)C)c2)CC1,FUPALPNOMCZZBI-UHFFFAOYSA-N
rxn:4:202341:224056,CCC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCN(C(C)C)CC4)cc(C(C)(C)C)c3)c(F)c2)CC1,FESZUGPTUYAVHX-DUYHBEBVSA-N
rxn:4:204066:224846,CCC1CCC(c2ccc(-c3cc(C)cc(C(=O)N4CCC(N(C)C)CC4)c3)cc2)CC1,RWVRCOTXNCAPNK-UHFFFAOYSA-N
rxn:4:204140:223847,CCCCCC1CCC(c2ccc(-c3cc(CN4CCN(C)CC4)cc(C(C)(C)C)c3)cc2)CC1,WBBQTDHDOCXXJY-UHFFFAOYSA-N
rxn:4:213178:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cnc(OCC4CCCN(C(=O)c5cc(C)oc5C)C4)nc3)cc2)CC1,UQSNQHXMRPIVCQ-FITUOABBSA-N
rxn:4:221110:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cnc(N4CCC(OCC#CCN5CCN(C)CC5)CC4)nc3)cc2)CC1,ZMPFHUNBFUNSSV-WXUXXXNLSA-N
rxn:4:221121:223965,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5ccc(Oc6cccc(C(F)(F)F)c6)cc5)ccc43)CC2)CC1,IOTDRMLQQJWEPN-UHFFFAOYSA-N
rxn:4:221390:223847,CCCCCC1CCC(c2ccc(-c3cnc(N4CCC(N(C)c5ccccn5)CC4)nc3OC)cc2)CC1,ZSVBNNOYGQJZNK-UHFFFAOYSA-N
rxn:4:222114:223847,CCCCCC1CCC(c2ccc(-c3cccc(C(=O)CN4CCN(c5ncnc6c(C)nn(C)c56)CC4)c3)cc2)CC1,TUHFCXWRWINHOB-UHFFFAOYSA-N
rxn:5:189209:226067:226068,Cc1cc(C(C)(C)C)cc(C)c1-c1cc(C(=O)ON2C(=O)CCC2=O)cc(-c2ccc(C3=CCCCC3)cc2)c1,MJVHMMGJDWPDPE-UHFFFAOYSA-N
rxn:4:173606:222624,CCC(=O)Oc1cc2c(C(=O)OC(C)C)c(C)oc2cc1-c1cc(CC(C)C)nc(C2CCNCC2)c1,VGNMKQFBHXCVJN-UHFFFAOYSA-N
rxn:4:180534:223753,Cc1ccc(-c2ccc(-c3ccc(C=C4C(=O)OC(C)(C)OC4=O)o3)cc2)cc1OCCCN1CCN(C)CC1,KSOBKNYAKPKFII-UHFFFAOYSA-N
rxn:4:183248:223753,Cc1ccc(-c2ccc3c(c2)CC2(CC3)OCCO2)cc1OCCCN1CCN(C)CC1,FJLURCKGBDNOPS-UHFFFAOYSA-N
rxn:4:200895:224423,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(C(=O)N4CCCCC4CCN4CCCCCC4)cc3)cc2)CC1,PZFXCPSQYOHKIY-OLKJEZMQSA-N
rxn:4:201132:222441,COc1ccc2cc(-c3ccc(C(=O)Nc4ccc(C(C)(C)C)cc4)cc3)ccc2c1CC(=O)N(C)C1CCN(C)CC1,MYUIBUHHTOGNOT-UHFFFAOYSA-N
rxn:4:201132:223847,CCCCCC1CCC(c2ccc(-c3ccc4c(CC(=O)N(C)C5CCN(C)CC5)c(OC)ccc4c3)cc2)CC1,YGOAZLPYUFRHMK-UHFFFAOYSA-N
rxn:4:201132:224423,CCC[C@H]1CC[C@H](c2ccc(-c3ccc4c(CC(=O)N(C)C5CCN(C)CC5)c(OC)ccc4c3)cc2)CC1,NLKZSAUXKZUNEW-DIVCQZSQSA-N
rxn:4:201899:223847,CCCCCC1CCC(c2ccc(-c3cc(C(=O)OC)cc(C(=O)N4CCN(C)CC4)c3)cc2)CC1,QIJGDNPNHGYMBU-UHFFFAOYSA-N
rxn:4:201987:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCN(CC)CC4)c3OC)cc2)CC1,SRUNNYQSGKXWCA-RQNOJGIXSA-N
rxn:4:202228:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cc(C(C)C)cc(C(=O)N4CCN(C)CC4)c3OC)cc2)CC1,BWCKVMCIDFQSGV-SOAUALDESA-N
rxn:4:202306:223598,CCN1CCN(Cc2cc(-c3ccc(OCCN4CCC5(CC4)OCCO5)c(F)c3)cc(C(C)(C)C)c2)CC1,QZWGYCZKOZRTHO-UHFFFAOYSA-N
rxn:4:203859:224423,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCC(N(C)C)C4)cc3)cc2)CC1,DEFWPFZBTMGHNQ-QVUBIHOQSA-N
rxn:4:203859:224542,CN(C)C1CCN(Cc2ccc(-c3cccc(OCc4cccc(Cl)c4)c3)cc2)C1,XBFCZBUIIBPVMO-UHFFFAOYSA-N
rxn:4:203935:224423,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3OC)cc2)CC1,FXVYYYOHPQQTLG-HZCBDIJESA-N
rxn:4:203955:223847,CCCCCC1CCC(c2ccc(-c3cccc(C(=O)N4CCC(N(C)C)CC4)c3)cc2)CC1,KLIJPYSGULDKHJ-UHFFFAOYSA-N
rxn:4:204140:224846,CCC1CCC(c2ccc(-c3cc(CN4CCN(C)CC4)cc(C(C)(C)C)c3)cc2)CC1,KENVWNCQWTYRML-UHFFFAOYSA-N
rxn:4:212748:223847,CCCCCC1CCC(c2ccc(-c3cc(CN4CCCCC4)cc(N4CCN(C(=O)OC(C)(C)C)C(C)C4)c3)cc2)CC1,YBYOFHUIOOWQJY-UHFFFAOYSA-N
rxn:4:213180:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cnc(OCC4CCN(C(=O)c5cc(C)oc5C)CC4)nc3)cc2)CC1,FAQBNONAHYXISE-FBSWEULCSA-N
rxn:4:221121:225397,Cc1cccc(-c2ccc(-c3ccc4c(ccn4CC(=O)N4CCN(CC(=O)N5CCN(C)CC5)CC4)c3)cc2)c1,ICJIRONSVSRRAI-UHFFFAOYSA-N
rxn:4:221121:226066,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5ccc(-c6ccccc6)cc5)ccc43)CC2)CC1,SGISYQQAQLNWJM-UHFFFAOYSA-N
rxn:4:221121:226227,COCCCOc1ccc(-c2ccc3c(ccn3CC(=O)N3CCN(CC(=O)N4CCN(C)CC4)CC3)c2)cc1,LQJBAYVFGFOIQS-UHFFFAOYSA-N
rxn:4:222126:223847,CCCCCC1CCC(c2ccc(-c3ccc(Cn4c(CN5CCN(C)CC5)nc5c4c(=O)n(C)c(=O)n5C)cc3)cc2)CC1,SHLREPMZEWHDBP-UHFFFAOYSA-N
rxn:5:190265:225447:227452,CC1CCCN(C(=O)Cc2ccc(-c3cccc(C4OCCO4)c3)c(-c3ccc(OC4CCCCC4)cc3)c2)C1,KLOHLDUARXVPFH-UHFFFAOYSA-N
rxn:4:173447:223892,CN1CCN(CCCOc2ccc(-c3cc(C(F)(F)F)ccc3OCC(=O)OC(C)(C)C)cc2)CC1,QQFMXYIDPALBBO-UHFFFAOYSA-N
rxn:4:173572:222542,Cc1ccc(-c2cc(COC(C)(C)C)cc(COC(C)(C)C)c2)cc1OCCCN1CCNCC1,RJRMKBPZDWCIMY-UHFFFAOYSA-N
rxn:4:174395:223753,Cc1ccc(OC(=O)COc2ccc(Cl)cc2C)c(-c2ccc(C)c(OCCCN3CCN(C)CC3)c2)c1,MMFXVRZTSCPCER-UHFFFAOYSA-N
rxn:4:174497:223892,COc1ccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3ccc(OCCCN4CCN(C)CC4)cc3)c2)cc1,NSUHPICXGYVZPL-UHFFFAOYSA-N
rxn:4:174499:223892,COc1ccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3ccc(OCCCN4CCN(C)CC4)cc3)c2)c(F)c1,YYNJYFLUNRFHKT-UHFFFAOYSA-N
rxn:4:200559:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3coc(CN4CCN(C(=O)OC(C)(C)C)CC4)c3)cc2)CC1,OWRVBHNNKPMDKJ-RQNOJGIXSA-N
rxn:4:200694:223847,CCCCCC1CCC(c2ccc(-c3cc(C(C)C)ccc3OCC(=O)N3CCN(C)CC3)cc2)CC1,WWIPHJXHSJKNPQ-UHFFFAOYSA-N
rxn:4:200756:224423,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(CC(=O)N4CC(N5CCC(OC)CC5)C4)cc3)cc2)CC1,LLHSJJKUMYAELQ-YOCNBXQISA-N
rxn:4:200758:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cc(OC)c(C(=O)N4CCN(C(C)C)CC4)c(OC)c3)cc2)CC1,AGACYLAIQHMLOG-RQNOJGIXSA-N
rxn:4:200884:224423,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CC5(CCN(C(=O)OC(C)(C)C)CC5)C4)cc3)cc2)CC1,JUYOIZAVGJSVPK-FBSWEULCSA-N
rxn:4:202094:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cc(CCN4CCN(C(C)C)CC4)ccc3F)cc2)CC1,CYXLRFUSRQLVPO-FBSWEULCSA-N
rxn:4:202228:224056,CCC[C@H]1CC[C@H](c2ccc(-c3cc(C(C)C)cc(C(=O)N4CCN(C)CC4)c3OC)c(F)c2)CC1,QRDLLHCIVBFNCK-YHBQERECSA-N
rxn:4:202341:224424,CCCC1CCC(c2ccc(-c3cc(CN4CCN(C(C)C)CC4)cc(C(C)(C)C)c3)cc2)CC1,CTRDNOJORCPRLG-UHFFFAOYSA-N
rxn:4:203859:223966,CN(C)C1CCN(Cc2ccc(-c3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)cc2)C1,IZSFUPNBCZBMHA-UHFFFAOYSA-N
rxn:4:203859:224545,CN(C)C1CCN(Cc2ccc(-c3cccc(OCc4ccc(Cl)cc4)c3)cc2)C1,ZBJUOOZQFKHWBW-UHFFFAOYSA-N
rxn:4:203920:224848,CC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCN(C)CC4)c3OC)cc2)CC1,KBGBAZHNVKAKAO-HZCBDIJESA-N
rxn:4:204066:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cc(C)cc(C(=O)N4CCC(N(C)C)CC4)c3)cc2)CC1,ACGXJTAUDFLBRK-DIVCQZSQSA-N
rxn:4:204091:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCC(N(C)C)CC4)cc3C)cc2)CC1,SMEWOHULBUHTBG-DUYHBEBVSA-N
rxn:4:204140:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCN(C)CC4)cc(C(C)(C)C)c3)cc2)CC1,WBBQTDHDOCXXJY-FBSWEULCSA-N
rxn:4:213831:223847,CCCCCC1CCC(c2ccc(-c3cnn(CC4CCCN(CC(C)C)C4)c3)cc2)CC1,FBXDVAOKKJUYJX-UHFFFAOYSA-N
rxn:4:221723:223847,CCCCCC1CCC(c2ccc(-c3cnc(N4CCC(Cn5nc6c(cc5=O)CCC6)CC4)nc3)cc2)CC1,FFKUKBJGKSCYAQ-UHFFFAOYSA-N
rxn:4:221949:223847,CCCCCC1CCC(c2ccc(-c3cncc(C(=O)N4CCCC(Cc5nc(-c6cnccn6)no5)C4)c3)cc2)CC1,JNECJJSPNJJQNZ-UHFFFAOYSA-N
rxn:4:222367:223847,CCCCCC1CCC(c2ccc(-c3cnc(N4CCN(c5ncnc6c5ncn6CC5CCCO5)CC4)nc3)cc2)CC1,SAWGBXBXDFNKBY-UHFFFAOYSA-N
rxn:4:173480:223892,COC(=O)c1cc(-c2ccc(OCCCN3CCN(C)CC3)cc2)cc(OC(=O)c2ccccc2)c1OC,MEYAYPWLQDLPEJ-UHFFFAOYSA-N
rxn:4:173572:224570,CC(c1ccc(-c2cc(COC(C)(C)C)cc(COC(C)(C)C)c2)cc1)N1CCN(C)CC1,SMTUBDCGAHIAKF-UHFFFAOYSA-N
rxn:4:173604:222389,CCOC(=O)c1c(C)oc2cc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)c(OC(=O)c3ccco3)cc12,SXEJVUIUDQPJQV-UHFFFAOYSA-N
rxn:4:173606:222389,CCC(=O)Oc1cc2c(C(=O)OC(C)C)c(C)oc2cc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,OEBUJEKGOONLFF-UHFFFAOYSA-N
rxn:4:174567:222389,CC(=O)Oc1cc2c(C(=O)OC(C)C)c(C)oc2cc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,DXHQUNIIDXEWDX-UHFFFAOYSA-N
rxn:4:175939:222624,COc1cc(COC2CCCCO2)ccc1-c1cc(CC(C)C)nc(C2CCNCC2)c1,LFZUFJBJZYUPKA-UHFFFAOYSA-N
rxn:4:180513:222389,CC(c1ccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)cc1)C1CCCCC1,OIBOMTBLAFPNBW-UHFFFAOYSA-N
rxn:4:183674:222389,O=C(CCSc1ccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)cc1)c1cccc([N+](=O)[O-])c1,OPALGOAQBKLGME-UHFFFAOYSA-N
rxn:4:184720:223847,CCCCCC1CCC(c2ccc(-c3ccc(OC)c(OCC(=O)N(C)C)c3)cc2)CC1,RCYKVVBTVWOVJQ-UHFFFAOYSA-N
rxn:4:200461:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cccc(OCCCN4CCN(C)CC4)c3)cc2)CC1,WGTNARHBAHEXHN-SOAUALDESA-N
rxn:4:202019:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(OC)c(C(=O)N4CCN(C)CC4)c3OC)cc2)CC1,DSZAJARLKXWNEN-YHBQERECSA-N
rxn:4:202125:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(C4(C(=O)N5CCN(CC)CC5)CC4)cc3)cc2)CC1,FPDGPLBVMPNYAV-DIVCQZSQSA-N
rxn:4:202228:223726,CCCCC[C@H]1CC[C@H](c2ccc(-c3cc(C(C)C)cc(C(=O)N4CCN(C)CC4)c3OC)c(F)c2)CC1,FZCMQZRKJWCULV-SOAUALDESA-N
rxn:4:202228:223728,CCCCCC1CCC(c2ccc(-c3cc(C(C)C)cc(C(=O)N4CCN(C)CC4)c3OC)c(F)c2)CC1,FZCMQZRKJWCULV-UHFFFAOYSA-N
rxn:4:202264:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cccc(C(=O)N4CCCSCC4CN4CCCC4)c3)cc2)CC1,XFFBKBIEVYWWBG-JZYBSMQLSA-N
rxn:4:203859:224390,CN(C)C1CCN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)C1,DBZYLJLEZKLARC-UHFFFAOYSA-N
rxn:4:203862:223847,CCCCCC1CCC(c2ccc(-c3cccc(CCN4CCN(C)CC4)c3)cc2)CC1,VGGFMJWKMWKRID-UHFFFAOYSA-N
rxn:4:203955:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cccc(C(=O)N4CCC(N(C)C)CC4)c3)cc2)CC1,KLIJPYSGULDKHJ-SOAUALDESA-N
rxn:4:204066:223847,CCCCCC1CCC(c2ccc(-c3cc(C)cc(C(=O)N4CCC(N(C)C)CC4)c3)cc2)CC1,ACGXJTAUDFLBRK-UHFFFAOYSA-N
rxn:4:204091:224846,CCC1CCC(c2ccc(-c3ccc(CN4CCC(N(C)C)CC4)cc3C)cc2)CC1,LGOQLLOBJOLYDA-UHFFFAOYSA-N
rxn:4:212748:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCCCC4)cc(N4CCN(C(=O)OC(C)(C)C)C(C)C4)c3)cc2)CC1,UJSFLUYYRBCZDS-NWKHJAAOSA-N
rxn:4:214082:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(C(C)C)CC4)c(N4CCOCC4)c3)cc2)CC1,ALZXBPXUNKYVIV-OGESRWMOSA-N
rxn:4:221193:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cnc(OCC4CCCN(C(=O)N5CCN(C)CC5)C4)nc3)cc2)CC1,OTJPMEKUYIQPJC-FITUOABBSA-N
rxn:4:221522:223847,CCCCCC1CCC(c2ccc(-c3cnc(N4CCC(Cn5cnc6cc(OC)ccc6c5=O)CC4)nc3)cc2)CC1,SVPCSWASGKEWOD-UHFFFAOYSA-N
rxn:5:190200:227714:222987,Cc1nc(C2CCNCC2)ccc1-c1cc(CN(C)C2CCOCC2)cc(-c2ccc(SC(F)(F)F)cc2)c1,NRLUOUJTOMFYPE-UHFFFAOYSA-N
rxn:4:173477:222389,CCOC(=O)c1ccc(OCc2ccccc2F)c(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1,VBAIBYRFQUSMQL-UHFFFAOYSA-N
rxn:4:173531:222389,CC(C)COc1cc(C(=O)OC(C)(C)C)cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1,ZLSLZIUCYLVOSO-UHFFFAOYSA-N
rxn:4:173546:222389,CC(C)(C)OC(=O)c1ccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c(OCc2ccccc2)c1,IVFYEXDUXRWBFN-UHFFFAOYSA-N
rxn:4:173551:222389,CC(C)(C)OC(=O)c1cc(-c2cccc(OC(F)(F)F)c2)cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1,RWJLWVKOXUNXNY-UHFFFAOYSA-N
rxn:4:173572:223894,CN1CCN(CCCOc2cccc(-c3cc(COC(C)(C)C)cc(COC(C)(C)C)c3)c2)CC1,FRUMMXXNWKVXDB-UHFFFAOYSA-N
rxn:4:173572:223895,CCN1CCN(CCOc2ccc(-c3cc(COC(C)(C)C)cc(COC(C)(C)C)c3)cc2)CC1,KXKJSHFYIOQEGZ-UHFFFAOYSA-N
rxn:4:173871:222389,COc1cc(OCC(F)(F)C(F)F)ccc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,MQUUDWQBGQPLCH-UHFFFAOYSA-N
rxn:4:175939:222730,CCCc1cc(-c2ccc(COC3CCCCO3)cc2OC)cc(C2CCNCC2)n1,YLCMISLTXHSTHF-UHFFFAOYSA-N
rxn:4:183655:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cc(OCCN(C)C)cc(C(=O)OC)c3)cc2)CC1,LUTCDWAOIRUNOU-HZCBDIJESA-N
rxn:4:187266:223239,COc1c(Cl)cc(C(=O)N2CCCC(C(F)(F)F)C2)cc1-c1cncc(C2CCCN2)c1,MBJQNXOVRJQZAY-UHFFFAOYSA-N
rxn:4:201779:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(OCC(=O)N4CCN(C)CC4)cc3)cc2)CC1,PVHORHJQDHVUGU-SOAUALDESA-N
rxn:4:202125:223847,CCCCCC1CCC(c2ccc(-c3ccc(C4(C(=O)N5CCN(CC)CC5)CC4)cc3)cc2)CC1,GIDKXHYUNJAATD-UHFFFAOYSA-N
rxn:4:202306:224115,CCN1CCN(Cc2cc(-c3ccc(OCc4ccccc4)cc3OC)cc(C(C)(C)C)c2)CC1,USLKPGWQOZFBND-UHFFFAOYSA-N
rxn:4:202306:224848,CCN1CCN(Cc2cc(-c3ccc([C@H]4CC[C@H](CC)CC4)cc3)cc(C(C)(C)C)c2)CC1,OWDSPKJURAABTQ-YOCNBXQISA-N
rxn:4:202341:223892,CC(C)N1CCN(Cc2cc(-c3ccc(OCCCN4CCN(C)CC4)cc3)cc(C(C)(C)C)c2)CC1,CQJNFWUKSXOXFN-UHFFFAOYSA-N
rxn:4:203807:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cccc(CC(=O)N4CCN(C)CC4)c3)cc2)CC1,FXEZFNRSSDLUPA-YOCNBXQISA-N
rxn:4:203859:223847,CCCCCC1CCC(c2ccc(-c3ccc(CN4CCC(N(C)C)C4)cc3)cc2)CC1,YTEWUQOGWGZYEE-UHFFFAOYSA-N
rxn:4:203859:224424,CCCC1CCC(c2ccc(-c3ccc(CN4CCC(N(C)C)C4)cc3)cc2)CC1,DEFWPFZBTMGHNQ-UHFFFAOYSA-N
rxn:4:203920:224022,COc1c(CN2CCN(C)CC2)cccc1-c1ccc(C23CC4CC(CC(C4)C2)C3)cc1,QAIPRTWUNCSZPJ-UHFFFAOYSA-N
rxn:4:204140:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCN(C)CC4)cc(C(C)(C)C)c3)cc2)CC1,PSYQDULYPAUDEI-YOCNBXQISA-N
rxn:4:207014:224846,CCC1CCC(c2ccc(-c3cc(C)cc(C(=O)N4CCN(C)CC4)c3)cc2)CC1,DJEJHYDTSXISPP-UHFFFAOYSA-N
rxn:4:213723:223847,CCCCCC1CCC(c2ccc(-c3cncc(CC(=O)N4CCN(CC)CC4)c3)cc2)CC1,GVNJGUGGRUKRDN-UHFFFAOYSA-N
rxn:4:218834:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(C(=O)N4CCN(CCn5ccnc5)CC4)o3)cc2)CC1,HSGRHUCSLFTKKS-SOAUALDESA-N
rxn:4:221121:225405,Cc1cc(-c2ccccc2)ccc1-c1ccc2c(ccn2CC(=O)N2CCN(CC(=O)N3CCN(C)CC3)CC2)c1,PHNBBSRDFFSXAW-UHFFFAOYSA-N
rxn:5:193748:226395:227690,COc1cc([N+](=O)[O-])ccc1-c1ccc(-c2cncc(N3CCCCC3)c2)cc1C(=O)N1CCCC(C)C1,UZZQXXSALBWYEU-UHFFFAOYSA-N
rxn:4:173531:223753,Cc1ccc(-c2cc(OCC(C)C)cc(C(=O)OC(C)(C)C)c2)cc1OCCCN1CCN(C)CC1,GWDFRVXPZAPRAE-UHFFFAOYSA-N
rxn:4:173572:223893,CCN1CCN(CCOc2cccc(-c3cc(COC(C)(C)C)cc(COC(C)(C)C)c3)c2)CC1,CFMKFUAFVPKCFM-UHFFFAOYSA-N
rxn:4:173578:223892,CCOc1ccccc1-c1cc(C(=O)OC(C)(C)C)cc(-c2ccc(OCCCN3CCN(C)CC3)cc2)c1,BEYHWVIGLRIQJI-UHFFFAOYSA-N
rxn:4:173599:222615,COCCOC(=O)c1c(C)oc2cc(-c3cc(CC(C)C)cc(C4CCNCC4)c3)c(OC)cc12,DHOWXBKJYXCZME-UHFFFAOYSA-N
rxn:4:173617:222389,CCOC(=O)c1c(C)oc2cc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)c(OC(=O)c3ccccc3)cc12,HUHTZCCWAJULRL-UHFFFAOYSA-N
rxn:4:174567:222623,CCC(C)c1cc(-c2cc3oc(C)c(C(=O)OC(C)C)c3cc2OC(C)=O)cc(C2CCNCC2)n1,OVVNLACNDMYZCM-UHFFFAOYSA-N
rxn:4:176002:222631,COC(=O)c1cc(-c2cccc(OC)c2)c(C)c(-c2cc(C3CCNCC3)nc(C(C)(C)C)c2)c1,YZQXADXLGJAREL-UHFFFAOYSA-N
rxn:4:200366:222615,CC(C)Cc1cc(-c2ccc(C3CN(C(=O)OC(C)(C)C)C3)cc2C#N)cc(C2CCNCC2)c1,HCUIQEHFQZLQTM-UHFFFAOYSA-N
rxn:4:200518:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cc(C(=O)OC)cc(C(=O)N4CCN(CC)CC4)c3)cc2)CC1,HBRLRGPOYFTGPX-SOAUALDESA-N
rxn:4:201953:223847,CCCCCC1CCC(c2ccc(-c3ccc(CN4CCN(C)CC4)c(C(=O)OC)c3)cc2)CC1,DPAMNIDEZDWESW-UHFFFAOYSA-N
rxn:4:202109:224424,CCCC1CCC(c2ccc(-c3c(C)cc(OCC(=O)N4CCN(C)CC4)cc3C)cc2)CC1,XQMKCAMBRKGTLF-UHFFFAOYSA-N
rxn:4:202158:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cncc(C(=O)N4CCC(Oc5cc(C)oc(=O)c5)CC4)c3)cc2)CC1,VXMOUABNQNOCGL-SOAUALDESA-N
rxn:4:202161:223847,CCCCCC1CCC(c2ccc(-c3ccc(CN4CCC(N(C)C)CC4)cc3OC)cc2)CC1,VTHZYCBGWSFJLS-UHFFFAOYSA-N
rxn:4:202161:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCC(N(C)C)CC4)cc3OC)cc2)CC1,NAUCKDNHKGDXQY-YOCNBXQISA-N
rxn:4:202341:223724,CCCC(C)Oc1ccc(-c2ccc(-c3cc(CN4CCN(C(C)C)CC4)cc(C(C)(C)C)c3)cc2)cc1,XLWXFGLYBFPMSP-UHFFFAOYSA-N
rxn:4:203859:224848,CC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCC(N(C)C)C4)cc3)cc2)CC1,XVDRHFJFZSZKNC-VMTNWKEESA-N
rxn:4:204131:224424,CCCC1CCC(c2ccc(-c3ccc(CN4CCC(N5CCOCC5)CC4)cc3)cc2)CC1,RPYLKPFRVZBPFF-UHFFFAOYSA-N
rxn:4:204140:224424,CCCC1CCC(c2ccc(-c3cc(CN4CCN(C)CC4)cc(C(C)(C)C)c3)cc2)CC1,PSYQDULYPAUDEI-UHFFFAOYSA-N
rxn:4:213133:226722,COC(=O)c1cc(-c2cnc(OCC3CCN(CC4CCCO4)CC3)nc2)cnc1OC,NPDJNEGQEWKOKW-UHFFFAOYSA-N
rxn:4:213243:224848,CC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(CC(=O)N5CCOCC5)CC4)cc3)cc2)CC1,DLQCLSWAWTWAEN-DUYHBEBVSA-N
rxn:4:221121:225483,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5ccc(-c6ccc(Cl)cc6)cc5)ccc43)CC2)CC1,KEZLGSRAFVYKSU-UHFFFAOYSA-N
rxn:4:221121:225493,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5cccc(-c6cccc(Cl)c6)c5)ccc43)CC2)CC1,VCUBDGGNLOCHKC-UHFFFAOYSA-N
rxn:4:222389:173617,CCOC(=O)c1c(C)oc2cc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)c(OC(=O)c3ccccc3)cc12,HUHTZCCWAJULRL-UHFFFAOYSA-N
rxn:5:178980:226861:226689,COCc1cc(-c2ccc(-c3cncs3)nc2C)ccc1-c1ccc(OC(F)(F)F)c(F)c1,BYAUYSWEZKCDDC-UHFFFAOYSA-N
rxn:4:173512:222389,CCOC(=O)c1ccc(OCc2ccc(C)cc2)c(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1,BMRWOTJSVHOHKZ-UHFFFAOYSA-N
rxn:4:173547:223787,CN1CCN(CCCOc2ccc(-c3cc(C(=O)OC(C)(C)C)ccc3OCc3ccccc3)cc2F)CC1,OSXBICMTQINWNF-UHFFFAOYSA-N
rxn:4:173572:224126,CCN1CCN(C(C)c2cccc(-c3cc(COC(C)(C)C)cc(COC(C)(C)C)c3)c2)CC1,OIPRNPOAVPJZAR-UHFFFAOYSA-N
rxn:4:173616:222623,CCC(C)c1cc(-c2cc3oc(C)c(C(=O)OC(C)C)c3cc2OC(=O)c2ccco2)cc(C2CCNCC2)n1,LPQKJESMLUWLFH-UHFFFAOYSA-N
rxn:4:174497:223753,COc1ccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3ccc(C)c(OCCCN4CCN(C)CC4)c3)c2)cc1,GXYQPEBYMUNASB-UHFFFAOYSA-N
rxn:4:175817:222389,CCc1cc(OCc2ccccc2)ccc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,VTPLHJQAXFAELS-UHFFFAOYSA-N
rxn:4:175939:222622,CCC(C)c1cc(-c2ccc(COC3CCCCO3)cc2OC)cc(C2CCCNC2)n1,LJOQKMWPSLFIGO-UHFFFAOYSA-N
rxn:4:185086:222615,Cc1cc(-c2cc(CC(C)C)cc(C3CCNCC3)c2)ccc1OCCCN1CCOCC1,YMXVAQDCBVCFOL-UHFFFAOYSA-N
rxn:4:200762:224846,CCC1CCC(c2ccc(-c3ccc(CN4CC5(C4)CN(C(=O)OC(C)(C)C)C5)cc3)cc2)CC1,MYSSZWNPWHPSMP-UHFFFAOYSA-N
rxn:4:201151:222389,CC(C)(C)OC(=O)N1CCCC(CN2CCc3cc(-c4cc(C5CCNCC5)nc(C5CCNCC5)c4)ccc3C2)C1,SHQTWJUUBWEDPQ-UHFFFAOYSA-N
rxn:4:201894:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cccc(CCC(=O)N4CCN(C)CC4)c3)cc2)CC1,AZTPQXBVFMSBSJ-DUYHBEBVSA-N
rxn:4:201957:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cc(C(=O)N4CCN(CC)CC4)ccc3OC)cc2)CC1,JHVVRUHWQGEDIJ-RQNOJGIXSA-N
rxn:4:201989:224424,CCCC1CCC(c2ccc(-c3cc(CN4CCN(C)CC4)ccc3OCC)cc2)CC1,SUDZQCPWIDFGMO-UHFFFAOYSA-N
rxn:4:203859:224511,CN(C)C1CCN(Cc2ccc(-c3ccc(OCc4ccccc4)cc3F)cc2)C1,GGXJABKTIKOJGV-UHFFFAOYSA-N
rxn:4:204066:223728,CCCCCC1CCC(c2ccc(-c3cc(C)cc(C(=O)N4CCC(N(C)C)CC4)c3)c(F)c2)CC1,NMYXOYOFYJOTBY-UHFFFAOYSA-N
rxn:4:204140:224061,CCCC1CCC(c2ccc(-c3cc(CN4CCN(C)CC4)cc(C(C)(C)C)c3)c(F)c2)CC1,SQORRKGUPYONQF-UHFFFAOYSA-N
rxn:4:207779:224423,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(S(=O)(=O)N4CCN5CCC4CC5)cc3)cc2)CC1,ROMGYRWUCYSNFR-YHBQERECSA-N
rxn:4:212839:224241,CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4ccc(COc5cccc(F)c5F)cc4)ccn23)CC1,DQXDJMCNVOPEQP-UHFFFAOYSA-N
rxn:4:221121:223551,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5ccc(-c6ccc(OCc7ccccc7)cc6)cc5)ccc43)CC2)CC1,SAAFOVIXNVHHMH-UHFFFAOYSA-N
rxn:4:221121:223847,CCCCCC1CCC(c2ccc(-c3ccc4c(ccn4CC(=O)N4CCN(CC(=O)N5CCN(C)CC5)CC4)c3)cc2)CC1,HBPOVVRLZNXROL-UHFFFAOYSA-N
rxn:4:221121:225490,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5ccc(-c6ccccc6F)cc5)ccc43)CC2)CC1,LKPXLUFHGPHUDG-UHFFFAOYSA-N
rxn:5:178980:226863:226689,COCc1cc(-c2ccc(-c3cncs3)nc2C)ccc1-c1ccc(OC(F)(F)F)cc1F,YPVCSNYSGCMQMH-UHFFFAOYSA-N
rxn:4:173396:222389,CCCCCCOc1ccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c(F)c1F,BLURNXXJSLCOPP-UHFFFAOYSA-N
rxn:4:173572:222845,CC(c1ccc(-c2cc(COC(C)(C)C)cc(COC(C)(C)C)c2)cc1)N1CCNCC1,DEJQSCAEWXJSLU-UHFFFAOYSA-N
rxn:4:174495:223753,COc1ccccc1-c1cc(C(=O)OC(C)(C)C)cc(-c2ccc(C)c(OCCCN3CCN(C)CC3)c2)c1,OADHFALXESLLEQ-UHFFFAOYSA-N
rxn:4:175939:222630,COc1cc(COC2CCCCO2)ccc1-c1cc(C2CCC2)nc(C2CCNCC2)c1,CJUVTRJIWLQFDG-UHFFFAOYSA-N
rxn:4:176003:222629,COC(=O)c1cc(-c2ccc(OC)cc2)c(C)c(-c2cc(C3CCCNC3)nc(C(C)(C)C)c2)c1,VKISAMXYELWINE-UHFFFAOYSA-N
rxn:4:180516:223892,COc1ccc(C2OCC(C)(C)CO2)cc1-c1ccc(OCCCN2CCN(C)CC2)cc1,PIJBWGPWIAGRDZ-UHFFFAOYSA-N
rxn:4:199641:224424,CCCC1CCC(c2ccc(-c3cccc(OCCCN4CCN(CC)CC4)c3)cc2)CC1,DWKGXLBDEGZBGN-UHFFFAOYSA-N
rxn:4:200880:224259,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)cc3)CC2)CC1,PPZMMLYMQOETPZ-UHFFFAOYSA-N
rxn:4:200880:224440,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4cc(C)cc(OCc5ccccc5)c4)cc3)CC2)CC1,LKIYPTNIQOJVOM-UHFFFAOYSA-N
rxn:4:202228:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cc(C(C)C)cc(C(=O)N4CCN(C)CC4)c3OC)cc2)CC1,UHCVBKCKSRUSFA-RQNOJGIXSA-N
rxn:4:203859:224056,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCC(N(C)C)C4)cc3)c(F)c2)CC1,DGFUASUEHZBSPM-WHJHLYOLSA-N
rxn:4:203859:224061,CCCC1CCC(c2ccc(-c3ccc(CN4CCC(N(C)C)C4)cc3)c(F)c2)CC1,DGFUASUEHZBSPM-UHFFFAOYSA-N
rxn:4:203859:224846,CCC1CCC(c2ccc(-c3ccc(CN4CCC(N(C)C)C4)cc3)cc2)CC1,XVDRHFJFZSZKNC-UHFFFAOYSA-N
rxn:4:203859:226550,CCCOc1c(F)cc(-c2ccc(CN3CCC(N(C)C)C3)cc2)cc1F,BIBWJCSUPNCDCT-UHFFFAOYSA-N
rxn:4:203955:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cccc(C(=O)N4CCC(N(C)C)CC4)c3)cc2)CC1,HJRWMTYLSLGVER-RQNOJGIXSA-N
rxn:4:204066:224848,CC[C@H]1CC[C@H](c2ccc(-c3cc(C)cc(C(=O)N4CCC(N(C)C)CC4)c3)cc2)CC1,RWVRCOTXNCAPNK-YHBQERECSA-N
rxn:4:212710:224423,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(CC(=O)N4CCC(COc5ncnc(C)c5C)CC4)cc3)cc2)CC1,GKJLXBUVAUQQFC-CCURTVBJSA-N
rxn:4:212839:224600,CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4cc(F)c(-c5ccc(C)cc5)cc4F)ccn23)CC1,BFRGCZCANFTHNX-UHFFFAOYSA-N
rxn:4:212839:225407,CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4ccc(C5CCCCCC5)cc4)ccn23)CC1,UCHPGSAUOOQCEK-UHFFFAOYSA-N
rxn:4:214057:224423,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(CC)CC4)c(N4CCCC4)c3)cc2)CC1,YZJUJFRPJAEONE-MCZWQBSQSA-N
rxn:4:221121:225079,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5ccc6cc(OC(F)F)ccc6c5)ccc43)CC2)CC1,HMJWMCBTFMUOBZ-UHFFFAOYSA-N
rxn:4:221121:225479,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5ccc(-c6ccccc6)c(F)c5)ccc43)CC2)CC1,MULUVXNSIIQBRR-UHFFFAOYSA-N
rxn:4:221121:225480,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5ccc(-c6ccc(F)cc6)cc5)ccc43)CC2)CC1,WWTYDQBOZOZATJ-UHFFFAOYSA-N
rxn:4:221121:226069,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5cccc(C6CCCCC6)c5)ccc43)CC2)CC1,MYTSCQVZOAKQBH-UHFFFAOYSA-N
rxn:4:222389:178597,CC1(C)OC2OC(C(=O)Oc3ccc(-c4cc(C5CCNCC5)nc(C5CCNCC5)c4)cc3)C3OC(C)(C)OC3C2O1,XBWFQVXDIUKPPQ-UHFFFAOYSA-N
rxn:5:198916:226747:228374,CCc1ncc(-c2ccc(-c3ccc([N+](=O)[O-])cc3C)c3c(C)c[nH]c23)cc1C(F)(F)F,FMXIZYITCKELDU-UHFFFAOYSA-N
rxn:4:174404:222621,COC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)c(C)c(-c2cc(CC(C)C)nc(C3CCCNC3)c2)c1,HAIXSQWFDIGXQP-UHFFFAOYSA-N
rxn:4:174496:223892,COc1cccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3ccc(OCCCN4CCN(C)CC4)cc3)c2)c1,JNTRKAAOMFJOAW-UHFFFAOYSA-N
rxn:4:175939:222741,COc1cc(COC2CCCCO2)ccc1-c1cc(C2CC2)nc(C2CCCNC2)c1,LMUQDOFZFAIGPL-UHFFFAOYSA-N
rxn:4:183272:228169,CCOc1ccc(-c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1Cl,CDUXMAFSYZSIDG-UHFFFAOYSA-N
rxn:4:200880:223877,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4cc(C)c(OCc5cccc(Cl)c5)c(C)c4)cc3)CC2)CC1,AUXVBFZOEPEGLP-UHFFFAOYSA-N
rxn:4:200880:224210,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4cccc(OCc5ccc(F)cc5Cl)c4)cc3)CC2)CC1,CMLULJYDIMRQED-UHFFFAOYSA-N
rxn:4:201132:226093,COc1ccc2cc(-c3ccc(SCCC(C)C)cc3)ccc2c1CC(=O)N(C)C1CCN(C)CC1,VKCMXYCMNIXGMX-UHFFFAOYSA-N
rxn:4:201150:226061,CC(C)c1cc(-c2ccc3c(c2)CCN(CC2CCN(C(=O)OC(C)(C)C)CC2)C3)cc(C2CC2)c1,MNLVOPKUZOPJJR-UHFFFAOYSA-N
rxn:4:202125:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(C4(C(=O)N5CCN(CC)CC5)CC4)cc3)cc2)CC1,GIDKXHYUNJAATD-MCZWQBSQSA-N
rxn:4:202228:223847,CCCCCC1CCC(c2ccc(-c3cc(C(C)C)cc(C(=O)N4CCN(C)CC4)c3OC)cc2)CC1,ZGDIZUSSEYAPJN-UHFFFAOYSA-N
rxn:4:203859:224331,CN(C)C1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)C1,OATMMOBPKVZKBE-UHFFFAOYSA-N
rxn:4:204066:226064,Cc1cc(C(=O)N2CCC(N(C)C)CC2)cc(-c2ccc(C3CCCCC3)cc2)c1,ZXBIABFOEWMJQW-UHFFFAOYSA-N
rxn:4:204100:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cccc(C(=O)N4CCCN(C5CCC5)CC4)c3)cc2)CC1,PKVBYRASAHOGRM-MCZWQBSQSA-N
rxn:4:206901:223847,CCCCCC1CCC(c2ccc(-c3ccc(CN4CCCN(C)CC4)o3)cc2)CC1,HJWOUAHKOFALJE-UHFFFAOYSA-N
rxn:4:212740:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCCCC4)cc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)cc2)CC1,HLBGSVNIOBHCFK-UNWRIRMBSA-N
rxn:4:213265:223726,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(C(=O)N4CCC(N5CCC(Oc6nccs6)CC5)CC4)o3)c(F)c2)CC1,DMKUTEQUUUMBAM-DIVCQZSQSA-N
rxn:4:214060:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cncc(N4CCC5(CC4)CN(C(=O)OC(C)(C)C)C5)c3)cc2)CC1,PZBZKGXRGRVOQO-MCZWQBSQSA-N
rxn:4:214086:224061,CCCC1CCC(c2ccc(-c3ccc(CN4CCN(C(C)C)CC4)c(N4CCCCC4)c3)c(F)c2)CC1,DHXONERZXLYZKM-UHFFFAOYSA-N
rxn:4:214894:223847,CCCCCC1CCC(c2ccc(-c3ccc(CN4CCN(C)CC4)c(N4CCOCC4)c3)cc2)CC1,VVVRCRFKDMBVGP-UHFFFAOYSA-N
rxn:4:215865:223847,CCCCCC1CCC(c2ccc(-c3nc(C(=O)N4CCN(C)CC4)ccc3F)cc2)CC1,ZWNDHBRMBKSYQY-UHFFFAOYSA-N
rxn:4:221121:223680,COc1cc(-c2cccc(C(F)(F)F)c2)c(F)cc1-c1ccc2c(ccn2CC(=O)N2CCN(CC(=O)N3CCN(C)CC3)CC2)c1,MZZXDRMEUWNHNW-UHFFFAOYSA-N
rxn:4:221121:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc4c(ccn4CC(=O)N4CCN(CC(=O)N5CCN(C)CC5)CC4)c3)cc2)CC1,VKDKYWCGEGFGGD-WXUXXXNLSA-N
rxn:4:221121:224842,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5ccc6c(c5)C(C)(C)CCC6(C)C)ccc43)CC2)CC1,XKEVAJRTRCTSAS-UHFFFAOYSA-N
rxn:4:221121:225617,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5ccc(OC6CCCCO6)cc5)ccc43)CC2)CC1,WCLWWBZOOOUHFY-UHFFFAOYSA-N
rxn:4:221952:223847,CCCCCC1CCC(c2ccc(-c3ccc(CC(=O)N4CCC(n5cc(-c6nc(C)no6)nn5)CC4)cc3)cc2)CC1,QQMZMCRXYMHEDD-UHFFFAOYSA-N
rxn:4:222389:183725,COC(=O)c1nc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)ccc1OCc1ccc(OC)cc1,ZCKMYWUHDUOOLL-UHFFFAOYSA-N
rxn:5:188445:228066:229307,COC(=O)c1cc(-c2ccc3c(c2)OCCO3)cc([N+](=O)[O-])c1-c1cnoc1C,RCZIZGZUDLSTNF-UHFFFAOYSA-N
rxn:4:173508:222389,COc1cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)ccc1OCCOC1CCCCO1,QBSSGBNNWBEGEI-UHFFFAOYSA-N
rxn:4:173547:223892,CN1CCN(CCCOc2ccc(-c3cc(C(=O)OC(C)(C)C)ccc3OCc3ccccc3)cc2)CC1,UIQXJZIDNFWQLJ-UHFFFAOYSA-N
rxn:4:173600:222622,CCOC(=O)c1c(C)oc2cc(-c3cc(C(C)CC)nc(C4CCCNC4)c3)c(OC(=O)CC)cc12,BEQHONHEBIPDQN-UHFFFAOYSA-N
rxn:4:174383:222389,Cc1ccc(OCC(=O)Oc2ccc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)c(C)c2)cc1,IMOBSFVNNMURDZ-UHFFFAOYSA-N
rxn:4:180511:222389,Cc1cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)ccc1CC1CCCCC1,MWGOMVBLTWQYSJ-UHFFFAOYSA-N
rxn:4:200880:223878,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4cc(C)c(OCc5ccc(Cl)cc5)c(C)c4)cc3)CC2)CC1,GHUMVDHPVBXQBL-UHFFFAOYSA-N
rxn:4:200880:224354,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4cc(F)c(Oc5cccc(F)c5)c(F)c4)cc3)CC2)CC1,OSRSSAMGCRRIMP-UHFFFAOYSA-N
rxn:4:200884:224846,CCC1CCC(c2ccc(-c3ccc(CN4CC5(CCN(C(=O)OC(C)(C)C)CC5)C4)cc3)cc2)CC1,TUHADHDQNVTZIP-UHFFFAOYSA-N
rxn:4:201132:226294,COc1cc(OC(C)C)ccc1-c1ccc2c(CC(=O)N(C)C3CCN(C)CC3)c(OC)ccc2c1,ZIIDPAZUBGOJML-UHFFFAOYSA-N
rxn:4:202284:224853,COc1ccc(-c2ccc(C3CCC(C)(C)CC3)cc2)cc1CN1CCC(N2CCCC2)CC1,XPECPKWXRWXVFJ-UHFFFAOYSA-N
rxn:4:203859:224259,CN(C)C1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cc2)C1,VRUXPYMAIOONGI-UHFFFAOYSA-N
rxn:4:204006:223847,CCCCCC1CCC(c2ccc(-c3cc(F)cc(CN4CCC(N(C)C)CC4)c3)cc2)CC1,WPUZWAQLIIPJOW-UHFFFAOYSA-N
rxn:4:204066:223726,CCCCC[C@H]1CC[C@H](c2ccc(-c3cc(C)cc(C(=O)N4CCC(N(C)C)CC4)c3)c(F)c2)CC1,NMYXOYOFYJOTBY-SOAUALDESA-N
rxn:4:204116:223847,CCCCCC1CCC(c2ccc(-c3cccc(C(=O)N4CCCN(C5CCOC5)CC4)c3)cc2)CC1,LOTUUSWCQLFEMC-UHFFFAOYSA-N
rxn:4:204720:223847,CCCCCC1CCC(c2ccc(-c3cc(CN4CCN(CC)CC4)cc4c3OCC4)cc2)CC1,NXALURLERGMFCY-UHFFFAOYSA-N
rxn:4:207031:223847,CCCCCC1CCC(c2ccc(-c3cccc(C4CCN(C(C)C)CC4)n3)cc2)CC1,CJQPEFSEDKCNIT-UHFFFAOYSA-N
rxn:4:212839:224227,CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4cc(F)c(OCc5ccccc5)cc4F)ccn23)CC1,RCWIJSBECVSSCF-UHFFFAOYSA-N
rxn:4:212839:227714,CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4ccc(SC(F)(F)F)cc4)ccn23)CC1,FILBKSRFFCZNJI-UHFFFAOYSA-N
rxn:4:213246:224846,CCC1CCC(c2ccc(-c3ccc(CC(=O)N4CCC(Cn5nc(C)ccc5=O)CC4)cc3)cc2)CC1,ZJKNSMVNMDEHDZ-UHFFFAOYSA-N
rxn:4:214078:224061,CCCC1CCC(c2ccc(-c3ccc(CN4CCN(CC)CC4)c(N4CCCCC4)c3)c(F)c2)CC1,HBOWUSHITUADPH-UHFFFAOYSA-N
rxn:4:214852:223847,CCCCCC1CCC(c2ccc(-c3cncc(C(=O)N4CCC(N5CCCC5)CC4)c3)cc2)CC1,WREVXKIFJJVCHK-UHFFFAOYSA-N
rxn:4:221121:224852,Cc1cc(C)cc(-c2ccc(-c3ccc4c(ccn4CC(=O)N4CCN(CC(=O)N5CCN(C)CC5)CC4)c3)cc2)c1,HNHTWFLTGICMKO-UHFFFAOYSA-N
rxn:4:221121:224919,Cc1ccc(-c2ccc(-c3ccc4c(ccn4CC(=O)N4CCN(CC(=O)N5CCN(C)CC5)CC4)c3)c(F)c2)cc1,VEHOYYJGJBXMBP-UHFFFAOYSA-N
rxn:4:221121:225398,Cc1ccc(-c2ccc(-c3ccc4c(ccn4CC(=O)N4CCN(CC(=O)N5CCN(C)CC5)CC4)c3)cc2)cc1,WFOXKTNIGOUVSL-UHFFFAOYSA-N
rxn:4:222389:178222,c1cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)ccc1COC1CCCCC1,OVQVETGYLGSSBY-UHFFFAOYSA-N
rxn:5:179408:228066:225632,COC(=O)c1cc(-c2ccc3c(c2)OCCO3)cc(-c2cccc(N3CCN(C)CC3)c2)c1C,CCAUPODIHGRDOQ-UHFFFAOYSA-N
rxn:4:173572:224125,CC(C)(C)OCc1cc(COC(C)(C)C)cc(-c2ccc(CN3CCN(C4CC4)CC3)cc2)c1,ZYYGBUDKWURLNO-UHFFFAOYSA-N
rxn:4:174393:222389,CCOc1cccc(-c2ccc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)c(C(=O)OC)c2)c1,CUFCBPITWRTZKT-UHFFFAOYSA-N
rxn:4:200694:224424,CCCC1CCC(c2ccc(-c3cc(C(C)C)ccc3OCC(=O)N3CCN(C)CC3)cc2)CC1,LCAKDQXVWYKUSR-UHFFFAOYSA-N
rxn:4:200880:223925,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4cc(C)c(F)c(OCc5ccccc5)c4F)cc3)CC2)CC1,IZJQYYCETAAQOY-UHFFFAOYSA-N
rxn:4:200880:224519,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4cccc(Cl)c4OCc4ccccc4)cc3)CC2)CC1,VRLRNRCWWFYTOH-UHFFFAOYSA-N
rxn:4:200880:224527,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4cccc(COc5ccc(Cl)cc5)c4)cc3)CC2)CC1,YJJVDXHAUULLST-UHFFFAOYSA-N
rxn:4:201132:225427,CCCCOc1c(C)cc(-c2ccc3c(CC(=O)N(C)C4CCN(C)CC4)c(OC)ccc3c2)cc1C,QDLRWDVAXWIFPY-UHFFFAOYSA-N
rxn:4:202306:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCN(CC)CC4)cc(C(C)(C)C)c3)cc2)CC1,PPFQIRMLPQLXJI-KWQFAZJVSA-N
rxn:4:202341:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCN(C(C)C)CC4)cc(C(C)(C)C)c3)cc2)CC1,CTRDNOJORCPRLG-FBSWEULCSA-N
rxn:4:203859:224445,Cc1ccc(COc2ccc(-c3ccc(CN4CCC(N(C)C)C4)cc3)cc2)cc1,YQBLPDTZHKQZJB-UHFFFAOYSA-N
rxn:4:204140:223892,CN1CCN(CCCOc2ccc(-c3cc(CN4CCN(C)CC4)cc(C(C)(C)C)c3)cc2)CC1,GAAKYHPNYDVURX-UHFFFAOYSA-N
rxn:4:204140:224056,CCC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCN(C)CC4)cc(C(C)(C)C)c3)c(F)c2)CC1,SQORRKGUPYONQF-ALOJWSFFSA-N
rxn:4:212740:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCCCC4)cc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)cc2)CC1,ZYADEFBOOORVPW-OZIXAUCHSA-N
rxn:4:214078:223728,CCCCCC1CCC(c2ccc(-c3ccc(CN4CCN(CC)CC4)c(N4CCCCC4)c3)c(F)c2)CC1,WIENGXFNGIYUKD-UHFFFAOYSA-N
rxn:4:214078:224423,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(CC)CC4)c(N4CCCCC4)c3)cc2)CC1,OFHABPBRXINQSA-QVYRIUEQSA-N
rxn:4:214082:224423,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(C(C)C)CC4)c(N4CCOCC4)c3)cc2)CC1,HDTRNTJAPKBLRR-QVYRIUEQSA-N
rxn:4:214900:224056,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(C)CC4)c(N4CCCCC4)c3)c(F)c2)CC1,LTCZHKXYRUHQJE-DIVCQZSQSA-N
rxn:4:221121:225503,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5ccc(-c6ccccc6Cl)cc5)ccc43)CC2)CC1,WHAFMPZGTYOJMP-UHFFFAOYSA-N
rxn:4:221952:223726,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CC(=O)N4CCC(n5cc(-c6nc(C)no6)nn5)CC4)cc3)c(F)c2)CC1,YLCRIUARKLDRMK-DUYHBEBVSA-N
rxn:4:222380:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cnc(N4CC5CN(c6ncnc7c6ncn7CC)CC5C4)nc3)cc2)CC1,CRCOHNPKGFDOMZ-NVRDCWPSSA-N
rxn:4:222389:174362,CCOC(=O)C(F)(F)c1ccc(-c2ccc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)cc2)cc1,SABHSKLYZOAVAG-UHFFFAOYSA-N
rxn:4:222389:174496,COc1cccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)c2)c1,DXYQAEVUEDZZOO-UHFFFAOYSA-N
rxn:4:222389:176012,O=C(Oc1cccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1)C1=C(c2ccccc2)SCCO1,XZYFJHYKPYJMJF-UHFFFAOYSA-N
rxn:4:222389:185493,COC(=O)c1ccc2c(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)cn(C(=O)OC(C)(C)C)c2c1,MTTFWNQHKKJYAG-UHFFFAOYSA-N
rxn:5:195075:227666:228372,CC(=O)c1ccc(-c2ccc(-c3cc(F)c(C#N)cc3F)cc2[N+](=O)[O-])c(F)c1F,VTLXZBLBKOCETK-UHFFFAOYSA-N
rxn:4:173546:223892,CN1CCN(CCCOc2ccc(-c3ccc(C(=O)OC(C)(C)C)cc3OCc3ccccc3)cc2)CC1,AFFVEZCXLIOMFA-UHFFFAOYSA-N
rxn:4:173672:224127,CCN1CCN(C(C)c2ccc(-c3cc4oc(C)c(C(=O)OC(C)C)c4cc3OCc3ccccc3F)cc2)CC1,STDSDOWJFSDWQZ-UHFFFAOYSA-N
rxn:4:175939:222623,CCC(C)c1cc(-c2ccc(COC3CCCCO3)cc2OC)cc(C2CCNCC2)n1,BJOXCKKJIGTRSL-UHFFFAOYSA-N
rxn:4:176133:223892,CN1CCN(CCCOc2ccc(-c3cc(OC(C)(C)C)cc(OC(C)(C)C)c3)cc2)CC1,FIEQWDKONXHTHP-UHFFFAOYSA-N
rxn:4:176134:222389,CC(C)(C)c1ccc(OCc2ccc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)cc2)cc1,XBRDGKLBKROHIZ-UHFFFAOYSA-N
rxn:4:200591:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(C)c(OCCCN4CCN(C)CC4)c3)cc2)CC1,BDQONWRFRNUMDN-MCZWQBSQSA-N
rxn:4:200762:224424,CCCC1CCC(c2ccc(-c3ccc(CN4CC5(C4)CN(C(=O)OC(C)(C)C)C5)cc3)cc2)CC1,PEVFIGVTTSMSGH-UHFFFAOYSA-N
rxn:4:200880:222738,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4ccc(NCc5ccc(F)cc5)cc4)cc3)CC2)CC1,AXJVHOLPUPEDJV-UHFFFAOYSA-N
rxn:4:200880:224058,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4ccc(OCc5ccccc5)c(C)c4C)cc3)CC2)CC1,DCQKHMSZQILYNC-UHFFFAOYSA-N
rxn:4:200880:225910,CCOc1cc(C(F)(F)F)ccc1-c1ccc(CC(=O)N2CCC(N3CCC(OC)CC3)CC2)cc1,CYFWQQPLPKPYIV-UHFFFAOYSA-N
rxn:4:200884:224848,CC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CC5(CCN(C(=O)OC(C)(C)C)CC5)C4)cc3)cc2)CC1,TUHADHDQNVTZIP-DUYHBEBVSA-N
rxn:4:202274:223847,CCCCCC1CCC(c2ccc(-c3ccc([C@H]4CN(Cc5ccccc5)C[C@@H]4N(C)C)cc3)cc2)CC1,OLHUDJBBEZPWEN-IXFFLYAZSA-N
rxn:4:202274:224118,COc1c(OCc2ccccc2)cccc1-c1ccc([C@H]2CN(Cc3ccccc3)C[C@@H]2N(C)C)cc1,PFCNGOWGDNKWPC-JSOSNVBQSA-N
rxn:4:204000:223847,CCCCCC1CCC(c2ccc(-c3cc(C)cc(CN4CCN(CC)CC4)c3)cc2)CC1,XWUYBVOZTSSTPR-UHFFFAOYSA-N
rxn:4:207014:224848,CC[C@H]1CC[C@H](c2ccc(-c3cc(C)cc(C(=O)N4CCN(C)CC4)c3)cc2)CC1,DJEJHYDTSXISPP-HZCBDIJESA-N
rxn:4:207049:223847,CCCCCC1CCC(c2ccc(-c3cc(C)cc(CN4CCN(C)CC4)c3)cc2)CC1,QMLKSAMFHVYIMU-UHFFFAOYSA-N
rxn:4:207049:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cc(C)cc(CN4CCN(C)CC4)c3)cc2)CC1,AYDVPIJRSNIFEY-ALOJWSFFSA-N
rxn:4:212839:224511,CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4ccc(OCc5ccccc5)cc4F)ccn23)CC1,YUTZRHKQIGDWFO-UHFFFAOYSA-N
rxn:4:212839:224547,CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4ccc(OCc5ccc(F)cc5)cc4)ccn23)CC1,FRYZAZXOLZPWDE-UHFFFAOYSA-N
rxn:4:212843:226897,CN1CCN(c2ccc(-c3cnc(OCC(F)(F)F)nc3)c3c2C[C@H](N(Cc2ccccc2)Cc2ccccc2)CC3)CC1,FKDXEPCDNSUBRZ-GDLZYMKVSA-N
rxn:4:222389:174403,COC(=O)c1cc(-c2cccc(OC(F)(F)F)c2)c(C)c(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1,WLTNFGIRWRMNTL-UHFFFAOYSA-N
rxn:4:222389:176111,CC(C)(C)OC(=O)c1cc(-c2cccc(Cl)c2)cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1,QCBRYLVEWOGLTE-UHFFFAOYSA-N
rxn:4:222389:185026,CC(C)(C)OC(=O)N1CC(Sc2ccc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)cc2)C1,BVASBCCNURARCQ-UHFFFAOYSA-N
rxn:5:198140:227800:227769,COc1ncc([N+](=O)[O-])cc1-c1cncc(-c2cc(F)nc(C(F)(F)F)c2)c1,CRKMCLYRTNZYBN-UHFFFAOYSA-N
rxn:4:173431:222389,CCCCc1ccc(C(=O)OCC)cc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,IXGRFQOOGRSYAO-UHFFFAOYSA-N
rxn:4:173572:224971,CN1CCN(Cc2ccc(-c3cc(COC(C)(C)C)cc(COC(C)(C)C)c3)cc2)CC1,XPFMWNXUUMOTLE-UHFFFAOYSA-N
rxn:4:174568:222622,CCC(C)c1cc(-c2cc3oc(C)c(C(=O)OC)c3cc2OC(=O)C(C)C)cc(C2CCCNC2)n1,NGPGYBJIOGJLAU-UHFFFAOYSA-N
rxn:4:175939:222621,COc1cc(COC2CCCCO2)ccc1-c1cc(CC(C)C)nc(C2CCCNC2)c1,RSXPOUBMDONTEJ-UHFFFAOYSA-N
rxn:4:176164:223892,Cc1cccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3ccc(OCCCN4CCN(C)CC4)cc3)c2)c1F,CQCDSHNFXDWKHT-UHFFFAOYSA-N
rxn:4:200762:224423,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CC5(C4)CN(C(=O)OC(C)(C)C)C5)cc3)cc2)CC1,PEVFIGVTTSMSGH-YOCNBXQISA-N
rxn:4:200880:224062,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4cccc(OCc5cc(C)ccc5C)c4)cc3)CC2)CC1,XELOLZALFXTMNH-UHFFFAOYSA-N
rxn:4:201132:224424,CCCC1CCC(c2ccc(-c3ccc4c(CC(=O)N(C)C5CCN(C)CC5)c(OC)ccc4c3)cc2)CC1,NLKZSAUXKZUNEW-UHFFFAOYSA-N
rxn:4:202228:224424,CCCC1CCC(c2ccc(-c3cc(C(C)C)cc(C(=O)N4CCN(C)CC4)c3OC)cc2)CC1,UHCVBKCKSRUSFA-UHFFFAOYSA-N
rxn:4:202275:224423,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(Cl)c(C(=O)N4CCC(N5CCC(OC)C5)CC4)c3)cc2)CC1,MPPCWPKUMOZUPV-RSSXGHEXSA-N
rxn:4:202284:223726,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(OC)c(CN4CCC(N5CCCC5)CC4)c3)c(F)c2)CC1,FJKRBILBQOEWIP-MCZWQBSQSA-N
rxn:4:202284:226098,CCCCOc1ccc(-c2ccc(OC)c(CN3CCC(N4CCCC4)CC3)c2)cc1C,UDXXTYBWJAANET-UHFFFAOYSA-N
rxn:4:203859:224386,CN(C)C1CCN(Cc2ccc(-c3cnc(-c4cccc(C(F)(F)F)c4)nc3)cc2)C1,GIMKVHHMZNIRBE-UHFFFAOYSA-N
rxn:4:203920:224056,CCC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCN(C)CC4)c3OC)c(F)c2)CC1,BQBDMFROCNAUHM-HZCBDIJESA-N
rxn:4:204091:226064,Cc1cc(CN2CCC(N(C)C)CC2)ccc1-c1ccc(C2CCCCC2)cc1,DIDUMRSDNCFJDY-UHFFFAOYSA-N
rxn:4:204140:224848,CC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCN(C)CC4)cc(C(C)(C)C)c3)cc2)CC1,KENVWNCQWTYRML-ALOJWSFFSA-N
rxn:4:212748:224865,CC1CN(c2cc(CN3CCCCC3)cc(-c3ccc(CCN4CCCCC4)cc3)c2)CCN1C(=O)OC(C)(C)C,LUUKVFSRJNGIDF-UHFFFAOYSA-N
rxn:4:212839:222686,CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4cccc(Nc5ccc([N+](=O)[O-])cc5)c4)ccn23)CC1,RCBMQZCDHKJMAL-UHFFFAOYSA-N
rxn:4:212839:227346,CCCc1cc(F)c(-c2ccn3c(C(C)N4CCN(CC)CC4)c(C)c(C(=O)OC(C)C)cc23)c(F)c1,LAEKEPXZPAJRRC-UHFFFAOYSA-N
rxn:4:212843:226045,CN1CCN(c2ccc(-c3ccc(C(F)(F)C(F)(F)F)nc3)c3c2C[C@H](N(Cc2ccccc2)Cc2ccccc2)CC3)CC1,QYBVOQREYRIVBD-GDLZYMKVSA-N
rxn:4:212843:226864,CN1CCN(c2ccc(-c3cc(F)c(OC(F)F)c(F)c3)c3c2C[C@H](N(Cc2ccccc2)Cc2ccccc2)CC3)CC1,IMIKKJACEPTUAS-MUUNZHRXSA-N
rxn:4:214062:223847,CCCCCC1CCC(c2ccc(-c3ccc(CN4CCN(CC)CC4)c(N4CCOCC4)c3)cc2)CC1,HUGPAVFKWKAMPF-UHFFFAOYSA-N
rxn:4:214900:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(C)CC4)c(N4CCCCC4)c3)cc2)CC1,PKKDCSHWSCYXSS-OGESRWMOSA-N
rxn:4:221121:225396,Cc1ccccc1-c1ccc(-c2ccc3c(ccn3CC(=O)N3CCN(CC(=O)N4CCN(C)CC4)CC3)c2)cc1,JYTWCAXHUGWMAP-UHFFFAOYSA-N
rxn:5:195028:227664:228363,CCc1nc(-c2cnc(N(C)C)cc2F)sc1-c1cc(C)cc(C(F)(F)F)c1,YJIOALASRNRVER-UHFFFAOYSA-N
rxn:4:173572:224080,CC(C)(C)OCc1cc(COC(C)(C)C)cc(-c2ccc(OCCCN3CCCCC3)cc2)c1,ZVYIYCIJRPCGMF-UHFFFAOYSA-N
rxn:4:173579:222623,CCOc1cccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3cc(C(C)CC)nc(C4CCNCC4)c3)c2)c1,NICPZONUBCEOAS-UHFFFAOYSA-N
rxn:4:174404:222389,COC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)c(C)c(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1,XKMZUQVZGWIYKV-UHFFFAOYSA-N
rxn:4:174404:222629,COC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)c(C)c(-c2cc(C3CCCNC3)nc(C(C)(C)C)c2)c1,NPWYFHGMKRZYCH-UHFFFAOYSA-N
rxn:4:174496:223895,CCN1CCN(CCOc2ccc(-c3cc(C(=O)OC(C)(C)C)cc(-c4cccc(OC)c4)c3)cc2)CC1,AYBNORXDIXPOCI-UHFFFAOYSA-N
rxn:4:174567:222730,CCCc1cc(-c2cc3oc(C)c(C(=O)OC(C)C)c3cc2OC(C)=O)cc(C2CCNCC2)n1,CBGZRMVLNHMPOQ-UHFFFAOYSA-N
rxn:4:176002:222630,COC(=O)c1cc(-c2cccc(OC)c2)c(C)c(-c2cc(C3CCC3)nc(C3CCNCC3)c2)c1,GNENPONCMHKWPH-UHFFFAOYSA-N
rxn:4:176165:223892,Cc1ccc(F)c(-c2cc(C(=O)OC(C)(C)C)cc(-c3ccc(OCCCN4CCN(C)CC4)cc3)c2)c1,UBCYPDXTIWGUOS-UHFFFAOYSA-N
rxn:4:200880:223726,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CC(=O)N4CCC(N5CCC(OC)CC5)CC4)cc3)c(F)c2)CC1,VLPBDHYKXWVZGV-KWQFAZJVSA-N
rxn:4:201988:223847,CCCCCC1CCC(c2ccc(-c3cccc(CN4CCN(C)CC4)c3OCC)cc2)CC1,DDDNYZUCHGMVKR-UHFFFAOYSA-N
rxn:4:201992:222615,CC(C)Cc1cc(-c2ccc(C3CN(C(=O)OC(C)(C)C)CCO3)cn2)cc(C2CCNCC2)c1,DKCWTNATGGHWDG-UHFFFAOYSA-N
rxn:4:202161:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCC(N(C)C)CC4)cc3OC)cc2)CC1,VTHZYCBGWSFJLS-DUYHBEBVSA-N
rxn:4:203858:224430,CCC(C)Oc1ccc2cc(-c3cccc(CN4CCN(CC)CC4)c3)ccc2c1,COVZIWWSOJHJDY-UHFFFAOYSA-N
rxn:4:203862:224424,CCCC1CCC(c2ccc(-c3cccc(CCN4CCN(C)CC4)c3)cc2)CC1,UYFLZVHFAQSFAW-UHFFFAOYSA-N
rxn:4:203876:224424,CCCC1CCC(c2ccc(-c3cc(CCN4CCN(C)CC4)ccc3F)cc2)CC1,KAKNRKHNKTXOSD-UHFFFAOYSA-N
rxn:4:204066:224424,CCCC1CCC(c2ccc(-c3cc(C)cc(C(=O)N4CCC(N(C)C)CC4)c3)cc2)CC1,VQAYMNMTOHRBMZ-UHFFFAOYSA-N
rxn:4:212839:226142,CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4cccc(OC5CCCC5)c4)ccn23)CC1,VLJBBBFZBXLKNC-UHFFFAOYSA-N
rxn:4:212839:227591,CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4ccc(C(F)F)cc4OC)ccn23)CC1,VNWGITRGWBUPRK-UHFFFAOYSA-N
rxn:4:214062:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(CC)CC4)c(N4CCOCC4)c3)cc2)CC1,GFWAKOWMPSGKOX-QVYRIUEQSA-N
rxn:4:214086:223847,CCCCCC1CCC(c2ccc(-c3ccc(CN4CCN(C(C)C)CC4)c(N4CCCCC4)c3)cc2)CC1,QVEHQIJYWIQJCK-UHFFFAOYSA-N
rxn:4:221121:224708,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5ccc6cc(OC(F)(F)F)ccc6c5)ccc43)CC2)CC1,BGQMNLPMIFZJLV-UHFFFAOYSA-N
rxn:4:221121:225484,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5cccc(-c6ccc(Cl)cc6)c5)ccc43)CC2)CC1,MWXBNUSSSQDHAG-UHFFFAOYSA-N
rxn:4:222389:173467,CCOC(=O)c1ccc(COc2ccc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)cc2)cc1,FMLZEWGWJALPGE-UHFFFAOYSA-N
rxn:4:222389:174420,FC(F)(F)Oc1cc(OCC2CCCCC2)ccc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,QIFBJMOVLFODSN-UHFFFAOYSA-N
rxn:4:222389:176693,CC(=O)c1cc(OC(F)(F)F)ccc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,DHDZOJRFGCOLCY-UHFFFAOYSA-N
rxn:5:189778:225674:227759,COc1c(F)cc(F)c(-c2ccc(-c3cnc(C4CCCCC4)cc3F)cc2CCN2CCCC2)c1F,RQGDWSXSMMJFEU-UHFFFAOYSA-N
rxn:4:173622:222389,CCOC(=O)c1c(C)oc2cc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)c(OC(=O)c3ccccc3F)cc12,JEGZGLILSZJQSB-UHFFFAOYSA-N
rxn:4:173871:223169,COc1cc(OCC(F)(F)C(F)F)ccc1-c1cnc(C2CCNCC2)nc1,UQMPJSFMFGGTNQ-UHFFFAOYSA-N
rxn:4:175939:222537,COc1cc(COC2CCCCO2)ccc1-c1cc(C2CCCC2)nc(C2CCCNC2)c1,JTNPJFJWKSFLOM-UHFFFAOYSA-N
rxn:4:176002:222621,COC(=O)c1cc(-c2cccc(OC)c2)c(C)c(-c2cc(CC(C)C)nc(C3CCCNC3)c2)c1,ZMQYLFRQHCRRAG-UHFFFAOYSA-N
rxn:4:176162:223753,Cc1cccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3ccc(C)c(OCCCN4CCN(C)CC4)c3)c2)c1,MQJYARPRPXQFQQ-UHFFFAOYSA-N
rxn:4:180453:222389,Cc1cc(OC2CCCCC2)ccc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,HFEBQVVPJWJMFZ-UHFFFAOYSA-N
rxn:4:183260:222389,c1cc2c(cc1-c1cc(C3CCNCC3)nc(C3CCNCC3)c1)COC21CCCCC1,RJUZCOTVCMTZFP-UHFFFAOYSA-N
rxn:4:183748:222389,CCOc1cc(OCc2ccc(OC)cc2)ncc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,LYLQYKCSFUKGBZ-UHFFFAOYSA-N
rxn:4:200592:224848,CCOc1c(CN2CCN(CC)CC2)cccc1-c1ccc([C@H]2CC[C@H](CC)CC2)cc1,PAQKENDPUSFZLZ-RQNOJGIXSA-N
rxn:4:200880:224424,CCCC1CCC(c2ccc(-c3ccc(CC(=O)N4CCC(N5CCC(OC)CC5)CC4)cc3)cc2)CC1,RZUSLBRLBRINDS-UHFFFAOYSA-N
rxn:4:200880:224443,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4ccc(OCc5ccccc5)cc4C)cc3)CC2)CC1,AOZLZIXGEUHXDU-UHFFFAOYSA-N
rxn:4:200880:224530,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4cccc(COc5cccc(Cl)c5)c4)cc3)CC2)CC1,SMCMPMDJGQXOHX-UHFFFAOYSA-N
rxn:4:201132:225430,CCCCOc1cc(C)c(-c2ccc3c(CC(=O)N(C)C4CCN(C)CC4)c(OC)ccc3c2)c(C)c1,JHYORRQUNAWPKL-UHFFFAOYSA-N
rxn:4:201989:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCN(C)CC4)ccc3OCC)cc2)CC1,PZCCLBYWXNBXEV-YOCNBXQISA-N
rxn:4:202182:223892,CN1CCN(CCCOc2ccc(-c3cc(C(F)(F)F)ccc3N3CCN(Cc4ccccc4)CC3)cc2)CC1,YBLBPCIWCUBPJB-UHFFFAOYSA-N
rxn:4:202341:226181,CC(C)N1CCN(Cc2cc(-c3ccc(C4=CCCCC4)nc3)cc(C(C)(C)C)c2)CC1,DEGMHZTUISGASQ-UHFFFAOYSA-N
rxn:4:203859:224428,CCCCOc1ccc2cc(-c3ccc(CN4CCC(N(C)C)C4)cc3)ccc2c1,ONALLTLYLZWANP-UHFFFAOYSA-N
rxn:4:203859:224439,Cc1ccc(-c2ccc(CN3CCC(N(C)C)C3)cc2)cc1OCc1ccccc1,YDVVKKDXMWAIIN-UHFFFAOYSA-N
rxn:4:203859:224454,Cc1ccccc1COc1ccc(-c2ccc(CN3CCC(N(C)C)C3)cc2)cc1,KYBYEOWSJXXUOQ-UHFFFAOYSA-N
rxn:4:204140:223680,COc1cc(-c2cccc(C(F)(F)F)c2)c(F)cc1-c1cc(CN2CCN(C)CC2)cc(C(C)(C)C)c1,RLKZHSIXSJRZAU-UHFFFAOYSA-N
rxn:4:207030:223847,CCCCCC1CCC(c2ccc(-c3cccc(CC4CCCN(C)CC4)n3)cc2)CC1,HSYNGCDAYJSMBX-UHFFFAOYSA-N
rxn:4:207078:223847,CCCCCC1CCC(c2ccc(-c3cc(C(=O)N4CCN(C)CC4)c(C)cc3C)cc2)CC1,XVHKNIZNGHVHDA-UHFFFAOYSA-N
rxn:4:214062:223726,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(CC)CC4)c(N4CCOCC4)c3)c(F)c2)CC1,CJAXNAGBLAUALB-QVYRIUEQSA-N
rxn:4:214075:224424,CCCC1CCC(c2ccc(-c3ccc(CN4CCC(N5CC(=O)N(c6ccccc6)C5=O)CC4)cc3)cc2)CC1,NKDFUGNYBZOPTB-UHFFFAOYSA-N
rxn:4:221121:224465,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5ccc(C#Cc6ccc(Cl)cc6)cc5)ccc43)CC2)CC1,KTKMXEDPOXPOMA-UHFFFAOYSA-N
rxn:5:189909:225674:227777,O=[N+]([O-])c1cc(F)c(F)cc1-c1ccc(-c2cnc(C3CCCCC3)cc2F)c(CCN2CCOCC2)c1,WBGRVIUMOPPFPO-UHFFFAOYSA-N
rxn:4:173476:222389,CCOC(=O)c1ccc(OCc2cccc(F)c2)c(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1,SRYVQLMVYCFUQV-UHFFFAOYSA-N
rxn:4:173579:223892,CCOc1cccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3ccc(OCCCN4CCN(C)CC4)cc3)c2)c1,QLQNLZRUYANGEQ-UHFFFAOYSA-N
rxn:4:173641:222624,Cc1oc2cc(-c3cc(CC(C)C)nc(C4CCNCC4)c3)c(OC(=O)C(C)C)cc2c1C(=O)OC(C)C,RSUKIXNWYVCDMK-UHFFFAOYSA-N
rxn:4:173871:222630,COc1cc(OCC(F)(F)C(F)F)ccc1-c1cc(C2CCC2)nc(C2CCNCC2)c1,AEAYOYWOINBMRQ-UHFFFAOYSA-N
rxn:4:192116:222389,Cc1cc(C(F)(F)F)cc([N+](=O)[O-])c1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,WFZHPQBENNAVHY-UHFFFAOYSA-N
rxn:4:200880:223675,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4cc(OCc5ccccc5)c(C(F)(F)F)cc4Cl)cc3)CC2)CC1,FTJGCWBRCYURQX-UHFFFAOYSA-N
rxn:4:200880:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CC(=O)N4CCC(N5CCC(OC)CC5)CC4)cc3)cc2)CC1,DWWLODPPWVCPKN-KWQFAZJVSA-N
rxn:4:200880:224053,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4cc(C)c(OCc5ccccc5)c(C)c4)cc3)CC2)CC1,NDWDQJMXPRZWLX-UHFFFAOYSA-N
rxn:4:201150:222466,CC(C)(C)OC(=O)N1CCC(CN2CCc3cc(-c4cc(C5CCCCC5)nc(C5CCNCC5)c4)ccc3C2)CC1,PHMWDCODKKBLBN-UHFFFAOYSA-N
rxn:4:201778:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cccc(OCC(=O)N4CCN(C)CC4)c3)cc2)CC1,AUTREVROIXSRCC-YHBQERECSA-N
rxn:4:202109:224423,CCC[C@H]1CC[C@H](c2ccc(-c3c(C)cc(OCC(=O)N4CCN(C)CC4)cc3C)cc2)CC1,XQMKCAMBRKGTLF-SOAUALDESA-N
rxn:4:202122:224424,CCCC1CCC(c2ccc(-c3ccc(C(=O)N4CCC(N(C)C)CC4)cc3OC)cc2)CC1,FYUXCVGWIGVHSL-UHFFFAOYSA-N
rxn:4:202306:225427,CCCCOc1c(C)cc(-c2cc(CN3CCN(CC)CC3)cc(C(C)(C)C)c2)cc1C,XXTSSHGGROWDCN-UHFFFAOYSA-N
rxn:4:202341:224973,CC(C)N1CCN(Cc2cc(-c3cccc(CN4CCN(C)CC4)c3)cc(C(C)(C)C)c2)CC1,QOBBFDIOWHZQKH-UHFFFAOYSA-N
rxn:4:202341:225567,Cc1cc(-c2cc(CN3CCN(C(C)C)CC3)cc(C(C)(C)C)c2)ccc1C(=O)OC(C)C,MEVYPIQKSIGHJZ-UHFFFAOYSA-N
rxn:4:204066:225499,Cc1cc(C(=O)N2CCC(N(C)C)CC2)cc(-c2ccc(C3CCCCC3)cc2F)c1,UUEZUXBZSUGXSE-UHFFFAOYSA-N
rxn:4:207049:224848,CC[C@H]1CC[C@H](c2ccc(-c3cc(C)cc(CN4CCN(C)CC4)c3)cc2)CC1,WLKVCQFUGARQQE-HCGLCNNCSA-N
rxn:4:212839:227548,CCOc1ccc(F)c(F)c1-c1ccn2c(C(C)N3CCN(CC)CC3)c(C)c(C(=O)OC(C)C)cc12,FMYURRAJSMXBNI-UHFFFAOYSA-N
rxn:4:214078:223726,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(CC)CC4)c(N4CCCCC4)c3)c(F)c2)CC1,WIENGXFNGIYUKD-OGESRWMOSA-N
rxn:4:214082:223726,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(C(C)C)CC4)c(N4CCOCC4)c3)c(F)c2)CC1,PFEYKGUTNODHPS-OGESRWMOSA-N
rxn:4:215918:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cc(C(=O)N4CCN(C)CC4)n(C)c3)cc2)CC1,FQQJALVCVYSEOB-HZCBDIJESA-N
rxn:4:222389:173530,CCCCCCc1ccc(-c2ccc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)cc2)cc1,NSZSZYTUBWRTQG-UHFFFAOYSA-N
rxn:4:222389:178122,Clc1cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)ccc1COC1CCCCO1,JRBBNQAMQLFNPU-UHFFFAOYSA-N
rxn:5:195795:228780:228196,COc1c(F)cccc1-c1cnc(-c2c(C)ncnc2C2CC2)cc1C1CC1,MIMUTMCTSORKFD-UHFFFAOYSA-N
rxn:4:173553:222542,Cc1ccc(-c2cc(C(=O)OC(C)(C)C)cc(C(=O)OC(C)(C)C)c2)cc1OCCCN1CCNCC1,LWBGPWKFIIKYMQ-UHFFFAOYSA-N
rxn:4:173572:222743,CC(c1ccc(-c2cc(COC(C)(C)C)cc(COC(C)(C)C)c2)cc1)N1CCC(O)CC1,VGSOQYGMHKJUPE-UHFFFAOYSA-N
rxn:4:173572:224179,CN1CCN(CCOc2ccc(-c3cc(COC(C)(C)C)cc(COC(C)(C)C)c3)cc2)CC1,MIUNIGLDJZSNTP-UHFFFAOYSA-N
rxn:4:174495:222542,COc1ccccc1-c1cc(C(=O)OC(C)(C)C)cc(-c2ccc(C)c(OCCCN3CCNCC3)c2)c1,ZLLAXMRPTFHQJG-UHFFFAOYSA-N
rxn:4:175939:224193,CCN1CCN(Cc2cc(-c3ccc(COC4CCCCO4)cc3OC)ccc2F)CC1,AHVDUCURQRFPBS-UHFFFAOYSA-N
rxn:4:184017:222615,CC(C)Cc1cc(-c2ccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc(C2CCNCC2)c1,MNQQSWHSRZUZFB-UHFFFAOYSA-N
rxn:4:185211:223892,CN1CCN(CCCOc2ccc(-c3cc(C(C)(C)C)c([N+](=O)[O-])cc3OCc3ccccc3)cc2)CC1,UHHRZMHBTJALHV-UHFFFAOYSA-N
rxn:4:187676:224848,CC[C@H]1CC[C@H](c2ccc(-c3cc(CN(C)C4CCOCC4)cc(C(C)(C)C)c3)cc2)CC1,BMSRQONIZVBKCI-ALOJWSFFSA-N
rxn:4:200880:224022,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)cc3)CC2)CC1,JBFUVASDHKGFCL-UHFFFAOYSA-N
rxn:4:200880:224544,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4cccc(OCc5ccccc5Cl)c4)cc3)CC2)CC1,AHBPNMRKKJLPIV-UHFFFAOYSA-N
rxn:4:202122:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(C(=O)N4CCC(N(C)C)CC4)cc3OC)cc2)CC1,SGADSVWGNNXMAW-RQNOJGIXSA-N
rxn:4:202284:224423,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(OC)c(CN4CCC(N5CCCC5)CC4)c3)cc2)CC1,MSLQUTQXGIRGAH-DIVCQZSQSA-N
rxn:4:202306:223760,CCN1CCN(Cc2cc(-c3cc(OC)c(OCc4ccccc4)cc3OC)cc(C(C)(C)C)c2)CC1,PNLVIZHISYOTGL-UHFFFAOYSA-N
rxn:4:202312:224104,COc1cc(-c2cccc(CN3CCC(C(=O)N4CCC(F)(F)CC4)CC3)c2)ccc1OCc1ccccc1,WIVUYOWKKRQIDN-UHFFFAOYSA-N
rxn:4:203920:225407,COc1c(CN2CCN(C)CC2)cccc1-c1ccc(C2CCCCCC2)cc1,BRJRREBHXHACKI-UHFFFAOYSA-N
rxn:4:204007:224846,CCC1CCC(c2ccc(-c3ccc(CN4CCC(N(C)C)CC4)cc3F)cc2)CC1,WHICCAMIVMVEOF-UHFFFAOYSA-N
rxn:4:207048:223847,CCCCCC1CCC(c2ccc(-c3cncc(CC4CCCN(C)CC4)c3)cc2)CC1,DFQRCBUPUDDIRO-UHFFFAOYSA-N
rxn:4:207049:224846,CCC1CCC(c2ccc(-c3cc(C)cc(CN4CCN(C)CC4)c3)cc2)CC1,WLKVCQFUGARQQE-UHFFFAOYSA-N
rxn:4:212740:224741,COc1cc(C2OCCO2)cc(OC)c1-c1cc(CN2CCCCC2)cc(N2CCN(C(=O)OC(C)(C)C)CC2)c1,FBQGYJCBJFHLSG-UHFFFAOYSA-N
rxn:4:212839:224259,CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)ccn23)CC1,HFHUTGGDGIHNDI-UHFFFAOYSA-N
rxn:4:213354:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CC5CC(C4)N5C(=O)OC(C)(C)C)nc3)cc2)CC1,JUYMSVFHIVQTRP-QFGXRZIRSA-N
rxn:4:214058:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cncc(C(=O)N4CCC(N5CCC(OC)CC5)CC4)c3)cc2)CC1,PIIPUQDIQZBSAR-MCZWQBSQSA-N
rxn:4:221121:225407,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5ccc(C6CCCCCC6)cc5)ccc43)CC2)CC1,JQMOKFGPVJBDKI-UHFFFAOYSA-N
rxn:4:221121:225513,COc1ccc2cc(-c3ccc4c(ccn4CC(=O)N4CCN(CC(=O)N5CCN(C)CC5)CC4)c3)ccc2c1Cl,IVHWZXNIHUQUFK-UHFFFAOYSA-N
rxn:4:222389:174346,COc1cc(OCc2ccccc2)cc(OC)c1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,FDZFDLNDYCHFBG-UHFFFAOYSA-N
rxn:4:222389:174428,CC(C)(C)OC(=O)C(C)(C)Sc1ccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)cc1,XZLFHDQCKZOYSA-UHFFFAOYSA-N
rxn:4:222389:174440,CC(C)CCOc1ccc(-c2ccc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)cc2)cc1,AKOCZQXHPCUXFO-UHFFFAOYSA-N
rxn:4:222616:173467,CCOC(=O)c1ccc(COc2ccc(-c3cc(C4CCNCC4)cc(C(C)(C)C)c3)cc2)cc1,JJVUNVRRIPIZLX-UHFFFAOYSA-N
rxn:4:222622:174491,CCC(C)c1cc(-c2ccc(C(=O)CCCC3OCC(C)(C)CO3)cc2)cc(C2CCCNC2)n1,IPNAXNQTHSCQKS-UHFFFAOYSA-N
rxn:5:179408:228066:229078,COC(=O)c1cc(-c2ccc3c(c2)OCCO3)cc(-c2cncc(OC)c2)c1C,QDMQUGKNIGYDIP-UHFFFAOYSA-N
rxn:4:173572:224127,CCN1CCN(C(C)c2ccc(-c3cc(COC(C)(C)C)cc(COC(C)(C)C)c3)cc2)CC1,PBQSPXRVDQYTIK-UHFFFAOYSA-N
rxn:4:173580:223892,CCOc1ccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3ccc(OCCCN4CCN(C)CC4)cc3)c2)cc1,RNLJECSQYQIBED-UHFFFAOYSA-N
rxn:4:173641:222631,Cc1oc2cc(-c3cc(C4CCNCC4)nc(C(C)(C)C)c3)c(OC(=O)C(C)C)cc2c1C(=O)OC(C)C,LZMALNNUTZSPGU-UHFFFAOYSA-N
rxn:4:174396:222389,Cc1ccc(C)c(OCC(=O)Oc2ccc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)cc2Cl)c1,KYHNVTNJHKAUPL-UHFFFAOYSA-N
rxn:4:174496:224971,COc1cccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3ccc(CN4CCN(C)CC4)cc3)c2)c1,CWTDBLUCRCWSFH-UHFFFAOYSA-N
rxn:4:175939:222629,COc1cc(COC2CCCCO2)ccc1-c1cc(C2CCCNC2)nc(C(C)(C)C)c1,WDNLRSJCLRAXNG-UHFFFAOYSA-N
rxn:4:178154:222889,Fc1cc(CN2CCNCC2)cc(-c2c(F)c(F)c(COC3CCCCO3)c(F)c2F)c1,HTYPWPFVFQMLLP-UHFFFAOYSA-N
rxn:4:200880:224139,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4ccc(OCc5cccc(Cl)c5)cc4C)cc3)CC2)CC1,DWPDLGZGWPFMAI-UHFFFAOYSA-N
rxn:4:201132:225910,CCOc1cc(C(F)(F)F)ccc1-c1ccc2c(CC(=O)N(C)C3CCN(C)CC3)c(OC)ccc2c1,HPGNINXWRLYOAV-UHFFFAOYSA-N
rxn:4:201957:223847,CCCCCC1CCC(c2ccc(-c3cc(C(=O)N4CCN(CC)CC4)ccc3OC)cc2)CC1,RSIRILNVNMJTMX-UHFFFAOYSA-N
rxn:4:202341:224848,CC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCN(C(C)C)CC4)cc(C(C)(C)C)c3)cc2)CC1,QTIMYZRKRGJPNG-DUYHBEBVSA-N
rxn:4:203874:224331,CN1CCN(CCc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c(F)c2)CC1,KAWGHTFWESNQEO-UHFFFAOYSA-N
rxn:4:203920:223847,CCCCCC1CCC(c2ccc(-c3cccc(CN4CCN(C)CC4)c3OC)cc2)CC1,XLUSPGFISHPUDX-UHFFFAOYSA-N
rxn:4:203935:224061,CCCC1CCC(c2ccc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3OC)c(F)c2)CC1,PFLQOMMUMLZUTM-UHFFFAOYSA-N
rxn:4:204096:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cccc(C(C)N4CCN(C(C)C)CC4)c3)cc2)CC1,QVWGGVDYAXOSEA-BUZHSDJQSA-N
rxn:4:204117:223847,CCCCCC1CCC(c2ccc(-c3cccc(C(=O)N4CCCN(C5CCSC5)CC4)c3)cc2)CC1,PAAQRUJIPHXJMP-UHFFFAOYSA-N
rxn:4:204720:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCN(CC)CC4)cc4c3OCC4)cc2)CC1,NXALURLERGMFCY-DUYHBEBVSA-N
rxn:4:207856:223847,CCCCCC1CCC(c2ccc(-c3ccc4c(c3)CCCC4N3CCN(C(C)C)CC3)cc2)CC1,JCFKBEBAEOFHPG-UHFFFAOYSA-N
rxn:4:212737:223847,CCCCCC1CCC(c2ccc(-c3cc(CN4CCOCC4)cc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)cc2)CC1,DGSQWLZVHSVMOU-UHFFFAOYSA-N
rxn:4:212839:224877,CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4ccc(COC5CCCCC5)cc4)ccn23)CC1,FWVSSZAWGYEXMN-UHFFFAOYSA-N
rxn:4:212927:222389,N#Cc1nc(COc2ccc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)cc2)oc1N1CCOCC1,YZBOWWSJAXHBPK-UHFFFAOYSA-N
rxn:4:214082:223847,CCCCCC1CCC(c2ccc(-c3ccc(CN4CCN(C(C)C)CC4)c(N4CCOCC4)c3)cc2)CC1,AMWCJXJDVMJPQS-UHFFFAOYSA-N
rxn:4:221121:223826,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5ccc(Oc6ccc(OC(F)(F)F)cc6)cc5)ccc43)CC2)CC1,VRVZFYLKEOYMEX-UHFFFAOYSA-N
rxn:4:221121:226995,CC(C)CSc1ccc(-c2ccc3c(ccn3CC(=O)N3CCN(CC(=O)N4CCN(C)CC4)CC3)c2)cc1,UJOKMBUYNYCQHS-UHFFFAOYSA-N
rxn:4:221986:224848,CCN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(-c3ccc([C@H]4CC[C@H](CC)CC4)cc3)cc2)CC1,CMPYEVJCKQGFEM-DUYHBEBVSA-N
rxn:4:222389:173600,CCOC(=O)c1c(C)oc2cc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)c(OC(=O)CC)cc12,WNONKGVJMCZFEE-UHFFFAOYSA-N
rxn:4:222389:187673,CC1CN(C(=O)OC(C)(C)C)CCC1c1cc(F)cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1,QPVQSSLJZLRMNN-UHFFFAOYSA-N
rxn:4:222623:174548,CCOC(=O)c1c(C)oc2cc(-c3cc(C(C)CC)nc(C4CCNCC4)c3)c(OC(C)=O)cc12,BFOHVUGAVYBKQH-UHFFFAOYSA-N
rxn:5:195305:227695:228428,COc1cc(-c2ccc(OC)c(-c3cc(OC)cc(F)c3F)n2)cc([N+](=O)[O-])c1,AHJLMCWZZLLMLN-UHFFFAOYSA-N
rxn:4:173578:222622,CCOc1ccccc1-c1cc(C(=O)OC(C)(C)C)cc(-c2cc(C(C)CC)nc(C3CCCNC3)c2)c1,GHRCEJJVLKJLHX-UHFFFAOYSA-N
rxn:4:174495:223892,COc1ccccc1-c1cc(C(=O)OC(C)(C)C)cc(-c2ccc(OCCCN3CCN(C)CC3)cc2)c1,KZRUZIUNGIYSGC-UHFFFAOYSA-N
rxn:4:174496:224179,COc1cccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3ccc(OCCN4CCN(C)CC4)cc3)c2)c1,LPEFVMSUIAFUSG-UHFFFAOYSA-N
rxn:4:175939:222538,COc1cc(COC2CCCCO2)ccc1-c1cc(C2CCCC2)nc(C2CCNCC2)c1,OZUMDELAOYPJTQ-UHFFFAOYSA-N
rxn:4:176163:223753,Cc1ccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3ccc(C)c(OCCCN4CCN(C)CC4)c3)c2)cc1,CXFGWJFXTHRAJE-UHFFFAOYSA-N
rxn:4:201132:226452,COc1ccc2cc(-c3ccc(C4OCCCO4)cc3)ccc2c1CC(=O)N(C)C1CCN(C)CC1,IWMRGLPVFCQIQW-UHFFFAOYSA-N
rxn:4:201987:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCN(CC)CC4)c3OC)cc2)CC1,AISOLUPNIUUXDE-SOAUALDESA-N
rxn:4:201989:223847,CCCCCC1CCC(c2ccc(-c3cc(CN4CCN(C)CC4)ccc3OCC)cc2)CC1,JWZDJDIBGPWJNE-UHFFFAOYSA-N
rxn:4:202201:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCOC(C(=O)N5CCOCC5)C4)c3)cc2)CC1,HZTIZVHCOFCSJJ-NYHQYBDOSA-N
rxn:4:202243:223847,CCCCCC1CCC(c2ccc(-c3cccc(C(=O)c4ccccc4CN4CCN(C)CC4)c3)cc2)CC1,HTHYYUHGQRHXDO-UHFFFAOYSA-N
rxn:4:202244:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(C(=O)c4ccccc4CN4CCN(C)CC4)cc3)cc2)CC1,YUQYBXOBBNYLIY-OGESRWMOSA-N
rxn:4:202306:223636,CCN1CCN(Cc2cc(-c3ccc(C4CCCN(C(=O)OC(C)(C)C)C4)cc3)cc(C(C)(C)C)c2)CC1,BUJDXSPHZQNWRD-UHFFFAOYSA-N
rxn:4:202341:226103,CCCOc1c(C)cc(-c2cc(CN3CCN(C(C)C)CC3)cc(C(C)(C)C)c2)cc1C,AEPGTQNQPJBGAV-UHFFFAOYSA-N
rxn:4:203920:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCN(C)CC4)c3OC)cc2)CC1,TYSOODOYLIYENT-YHBQERECSA-N
rxn:4:204000:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cc(C)cc(CN4CCN(CC)CC4)c3)cc2)CC1,WTOZRQMKSZXSFX-DUYHBEBVSA-N
rxn:4:204090:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cccc(CC4CCCN(C(C)C)CC4)n3)cc2)CC1,WWRHYTAQNYTLLM-JFJJZVRQSA-N
rxn:4:204091:224853,Cc1cc(CN2CCC(N(C)C)CC2)ccc1-c1ccc(C2CCC(C)(C)CC2)cc1,AKHFMPKXPMJNRC-UHFFFAOYSA-N
rxn:4:204092:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCC(N(C)C)CC4)c(C)c3)cc2)CC1,ULTSDNJFOVANQF-DIVCQZSQSA-N
rxn:4:204101:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cccc(C(=O)N4CCC(N5CCCC5)CC4)c3)cc2)CC1,HXAMFBSBHVYYQO-MCZWQBSQSA-N
rxn:4:212740:224424,CCCC1CCC(c2ccc(-c3cc(CN4CCCCC4)cc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)cc2)CC1,HLBGSVNIOBHCFK-UHFFFAOYSA-N
rxn:4:212748:224848,CC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCCCC4)cc(N4CCN(C(=O)OC(C)(C)C)C(C)C4)c3)cc2)CC1,MQGJWPYATDTSTB-IVCFNLRISA-N
rxn:4:212839:226918,CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4ccc(C5=CCCC5)cc4)ccn23)CC1,INPVNJKGAWBGQK-UHFFFAOYSA-N
rxn:4:212843:226890,CN1CCN(c2ccc(-c3cc(F)c(C(F)(F)F)cc3Cl)c3c2C[C@H](N(Cc2ccccc2)Cc2ccccc2)CC3)CC1,UZPCSAZQHYJQGG-HHHXNRCGSA-N
rxn:4:213218:224423,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(C(=O)OC(C)(C)C)[C@@H](C)C4)nc3)cc2)CC1,FJDBCHAMWUDZHZ-SDHOMARFSA-N
rxn:4:213243:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(CC(=O)N5CCOCC5)CC4)cc3)cc2)CC1,KESXDFWJSGXMNK-UNWRIRMBSA-N
rxn:4:221121:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc4c(ccn4CC(=O)N4CCN(CC(=O)N5CCN(C)CC5)CC4)c3)cc2)CC1,HBPOVVRLZNXROL-YALZGCRRSA-N
rxn:4:221121:224261,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5ccc(-c6cccc(C(F)(F)F)c6)cc5)ccc43)CC2)CC1,DTBUEESTXLLHME-UHFFFAOYSA-N
rxn:4:221185:223847,CCCCCC1CCC(c2ccc(-c3cnc(OCC4CCN(c5nc(C)cc(C)c5C#N)CC4)nc3)cc2)CC1,QEPRMLJRCNHTFU-UHFFFAOYSA-N
rxn:4:222389:174001,Cc1cc(OCCCC(F)(F)F)ccc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,LOEBOBXGVQXLRC-UHFFFAOYSA-N
rxn:4:222389:175350,CC(C)COc1cc(C(F)(F)F)ccc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,ABMOMUBDPZWTGQ-UHFFFAOYSA-N
rxn:5:198328:227954:227863,Cc1c(-c2ccc(C3CCC3)nc2)cnc(-c2ccc3c(c2)CCCO3)c1C,VIQPPESTJYGYIJ-UHFFFAOYSA-N
rxn:4:173553:222389,CC(C)(C)OC(=O)c1cc(C(=O)OC(C)(C)C)cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1,ZSSXSNMSYDEQFP-UHFFFAOYSA-N
rxn:4:173572:222851,CCc1cc(-c2cc(COC(C)(C)C)cc(COC(C)(C)C)c2)cc(C2CCNCC2)n1,FDNWFZHNRSFKTL-UHFFFAOYSA-N
rxn:4:173606:222730,CCCc1cc(-c2cc3oc(C)c(C(=O)OC(C)C)c3cc2OC(=O)CC)cc(C2CCNCC2)n1,XXMXHDSVWSLUPI-UHFFFAOYSA-N
rxn:4:173641:224126,CCN1CCN(C(C)c2cccc(-c3cc4oc(C)c(C(=O)OC(C)C)c4cc3OC(=O)C(C)C)c2)CC1,MCTQDXABVNMSLH-UHFFFAOYSA-N
rxn:4:174389:222389,COC(=O)c1ccc(OCc2ccc(C)cc2)c(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1,VODKEZFIFMWMQH-UHFFFAOYSA-N
rxn:4:174403:222629,COC(=O)c1cc(-c2cccc(OC(F)(F)F)c2)c(C)c(-c2cc(C3CCCNC3)nc(C(C)(C)C)c2)c1,BWPUFTXYJFTINU-UHFFFAOYSA-N
rxn:4:174480:223892,CN1CCN(CCCOc2ccc(-c3cc(C(=O)OC(C)(C)C)cc(-c4ccccc4C(F)(F)F)c3)cc2)CC1,KBRXXGWGCBROBI-UHFFFAOYSA-N
rxn:4:174491:222538,CC1(C)COC(CCCC(=O)c2ccc(-c3cc(C4CCCC4)nc(C4CCNCC4)c3)cc2)OC1,DUQVIIRVGVWYCF-UHFFFAOYSA-N
rxn:4:174567:222616,CC(=O)Oc1cc2c(C(=O)OC(C)C)c(C)oc2cc1-c1cc(C2CCNCC2)cc(C(C)(C)C)c1,CKXVFTFIUDPECG-UHFFFAOYSA-N
rxn:4:176067:222389,c1ccc(COc2ccc(-c3ccc(-c4cc(C5CCNCC5)nc(C5CCNCC5)c4)cc3)cc2)cc1,INWSYMPKXUZMFP-UHFFFAOYSA-N
rxn:4:183271:223753,Cc1ccc(-c2ccc3c(c2)OCCOCCOCCOCCO3)cc1OCCCN1CCN(C)CC1,CNZDVDUENJKIDR-UHFFFAOYSA-N
rxn:4:200880:224545,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4cccc(OCc5ccc(Cl)cc5)c4)cc3)CC2)CC1,IUFXPZAPEJOEGS-UHFFFAOYSA-N
rxn:4:200880:227665,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4ccc(C(F)(F)F)c(C)c4)cc3)CC2)CC1,XGIDSOCDQLJSNQ-UHFFFAOYSA-N
rxn:4:201132:224056,CCC[C@H]1CC[C@H](c2ccc(-c3ccc4c(CC(=O)N(C)C5CCN(C)CC5)c(OC)ccc4c3)c(F)c2)CC1,NQLVURNEFUSHTG-SOAUALDESA-N
rxn:4:201987:224848,CCN1CCN(Cc2cccc(-c3ccc([C@H]4CC[C@H](CC)CC4)cc3)c2OC)CC1,YIZWJRRHSYVWKI-YHBQERECSA-N
rxn:4:202306:225469,CCN1CCN(Cc2cc(-c3ccc(N4CCCC(C)C4)cc3)cc(C(C)(C)C)c2)CC1,HCGWOASONGOMCV-UHFFFAOYSA-N
rxn:4:203862:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cccc(CCN4CCN(C)CC4)c3)cc2)CC1,UYFLZVHFAQSFAW-ALOJWSFFSA-N
rxn:4:203934:224424,CCCC1CCC(c2ccc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OC)cc2)CC1,NKWAQKOUKVKSSC-UHFFFAOYSA-N
rxn:4:204066:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cc(C)cc(C(=O)N4CCC(N(C)C)CC4)c3)cc2)CC1,PORBVUKDPQDACV-SOAUALDESA-N
rxn:4:212745:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCOCC4)cc(N4CCN(C(=O)OC(C)(C)C)C(C)C4)c3)cc2)CC1,HLYVZRHOVCYFGP-IVCFNLRISA-N
rxn:4:212839:228560,CCSc1ccccc1-c1ccn2c(C(C)N3CCN(CC)CC3)c(C)c(C(=O)OC(C)C)cc12,AFNJYDNEQHVJAF-UHFFFAOYSA-N
rxn:4:213963:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCC(Oc5ncc(C)cn5)CC4)ccc3F)cc2)CC1,XMJXJNAZSDFPSD-FBSWEULCSA-N
rxn:4:214062:224056,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(CC)CC4)c(N4CCOCC4)c3)c(F)c2)CC1,AAGIGRGSGHLODB-DIVCQZSQSA-N
rxn:4:214889:223847,CCCCCC1CCC(c2ccc(-c3ccc(CN4CCN(C)CC4)c(N4CCCC4)c3)cc2)CC1,IICWYPCCCDARIF-UHFFFAOYSA-N
rxn:4:221121:224262,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5ccc(-c6ccccc6)c(C(F)(F)F)c5)ccc43)CC2)CC1,XFNYJRYACDZSEW-UHFFFAOYSA-N
rxn:4:221121:225031,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5ccc(Oc6ccc(Cl)cc6)cc5)ccc43)CC2)CC1,RNQWNCJXKCWZKP-UHFFFAOYSA-N
rxn:4:221121:226983,CCCCOc1ccc(-c2ccc3c(ccn3CC(=O)N3CCN(CC(=O)N4CCN(C)CC4)CC3)c2)cc1,OCGAZMWDNLRJNF-UHFFFAOYSA-N
rxn:4:221986:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(Cn4c(CN5CCN(CC)CC5)nc5c4c(=O)n(C)c(=O)n5C)cc3)cc2)CC1,XFXZTIFCTZXQBU-KWQFAZJVSA-N
rxn:4:222389:173472,COC(=O)Cc1c(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)ccc(Cl)c1OCc1ccccc1,VRXSAZYNDKVKHN-UHFFFAOYSA-N
rxn:4:222389:173540,O=C(OCc1ccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)cc1)c1ccccc1C(=O)c1ccccc1,WEUXKMHDTLSJOM-UHFFFAOYSA-N
rxn:4:222389:174313,CCOc1ccc(C(=O)OC(C)(C)C)cc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,AVZOLSBYZKTUIW-UHFFFAOYSA-N
rxn:4:222389:174491,CC1(C)COC(CCCC(=O)c2ccc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)cc2)OC1,AOPQYPUALURBAQ-UHFFFAOYSA-N
rxn:4:222389:197965,C1=C(c2c[nH]c3cc(-c4cc(C5CCNCC5)nc(C5CCNCC5)c4)ccc23)CCC2(C1)OCCO2,RVUOXDNGMRYWAZ-UHFFFAOYSA-N
rxn:5:199103:226444:228153,COc1cc(OC)cc(-c2ccc(-c3ccc(C4CCCO4)nc3C)c3nc(C)ccc23)c1,VHMFERODLSSUDK-UHFFFAOYSA-N
rxn:4:173551:223892,CN1CCN(CCCOc2ccc(-c3cc(C(=O)OC(C)(C)C)cc(-c4cccc(OC(F)(F)F)c4)c3)cc2)CC1,GHGVBGXBWBZITB-UHFFFAOYSA-N
rxn:4:173572:223785,CCN1CCN(CCOc2ccc(-c3cc(COC(C)(C)C)cc(COC(C)(C)C)c3)cc2Cl)CC1,JSZQGGWXDYFHQR-UHFFFAOYSA-N
rxn:4:173572:224195,CCN1CCN(Cc2cc(-c3cc(COC(C)(C)C)cc(COC(C)(C)C)c3)ccc2Cl)CC1,CROFOFVBSIYCDA-UHFFFAOYSA-N
rxn:4:173871:222851,CCc1cc(-c2ccc(OCC(F)(F)C(F)F)cc2OC)cc(C2CCNCC2)n1,FOBZXLFUGMRPEH-UHFFFAOYSA-N
rxn:4:174161:224100,COC(=O)c1cc(F)c(OCC(C)C)cc1-c1ccccc1OCCN1CCC(C)CC1,SNRXDELQFABOMC-UHFFFAOYSA-N
rxn:4:174567:222621,CC(=O)Oc1cc2c(C(=O)OC(C)C)c(C)oc2cc1-c1cc(CC(C)C)nc(C2CCCNC2)c1,PQYHWYVYHCSOGE-UHFFFAOYSA-N
rxn:4:175934:222631,Cc1cc(OCCC2OCCCO2)ccc1-c1cc(C2CCNCC2)nc(C(C)(C)C)c1,HLGYEQLPLVMKOK-UHFFFAOYSA-N
rxn:4:175939:222887,COc1cc(COC2CCCCO2)ccc1-c1cccc(C(=O)N2CCNCC2)c1,OXADDQIBZZHBRH-UHFFFAOYSA-N
rxn:4:175939:223240,COc1cc(COC2CCCCO2)ccc1-c1ccc(C2CCNC2)nc1,MJJFPWKYYQQIED-UHFFFAOYSA-N
rxn:4:175939:223241,COc1cc(COC2CCCCO2)ccc1-c1cncc(C2CCNC2)c1,XLABGSVTXINJQW-UHFFFAOYSA-N
rxn:4:175939:223406,COc1cc(COC2CCCCO2)ccc1-c1cncc2cc[nH]c12,OZHZNXWDQFNGDQ-UHFFFAOYSA-N
rxn:4:184720:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(OC)c(OCC(=O)N(C)C)c3)cc2)CC1,RCYKVVBTVWOVJQ-HZCBDIJESA-N
rxn:4:200811:223724,CCCC(C)Oc1ccc(-c2ccc(-c3cc(C(C)(C)C)ccc3OCC(=O)N3CCN(C)CC3)cc2)cc1,RIPNKDLTIBHHOJ-UHFFFAOYSA-N
rxn:4:200880:224512,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4ccc(F)cc4OCc4ccccc4)cc3)CC2)CC1,JLCCDIPQWBCGAA-UHFFFAOYSA-N
rxn:4:201132:224061,CCCC1CCC(c2ccc(-c3ccc4c(CC(=O)N(C)C5CCN(C)CC5)c(OC)ccc4c3)c(F)c2)CC1,NQLVURNEFUSHTG-UHFFFAOYSA-N
rxn:4:201989:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCN(C)CC4)ccc3OCC)cc2)CC1,SUDZQCPWIDFGMO-ALOJWSFFSA-N
rxn:4:202122:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(C(=O)N4CCC(N(C)C)CC4)cc3OC)cc2)CC1,SMBVAXDSEYIOIY-SOAUALDESA-N
rxn:4:202244:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(C(=O)c4ccccc4CN4CCN(C)CC4)cc3)cc2)CC1,QFUAYYQEQPOHPL-QVYRIUEQSA-N
rxn:4:202274:223952,CN1CCN(CCOc2ccc(-c3ccc([C@H]4CN(Cc5ccccc5)C[C@@H]4N(C)C)cc3)cc2Cl)CC1,FAYMMHFKDAWPPG-VEEOACQBSA-N
rxn:4:203859:225658,CN(C)C1CCN(Cc2ccc(-c3ccc(-c4ccc(F)cc4)nc3)cc2)C1,SPUWAKYIIQPATD-UHFFFAOYSA-N
rxn:4:204066:224853,Cc1cc(C(=O)N2CCC(N(C)C)CC2)cc(-c2ccc(C3CCC(C)(C)CC3)cc2)c1,YWGRFTLITNYWHO-UHFFFAOYSA-N
rxn:4:212843:227765,CN1CCN(c2ccc(-c3ccn(CCC(F)(F)F)n3)c3c2C[C@H](N(Cc2ccccc2)Cc2ccccc2)CC3)CC1,RDRTYSNZJWYSDY-GDLZYMKVSA-N
rxn:4:213243:224053,Cc1cc(-c2ccc(CN3CCN(CC(=O)N4CCOCC4)CC3)cc2)cc(C)c1OCc1ccccc1,MOEVUGXBWUKKFA-UHFFFAOYSA-N
rxn:4:214058:223706,COC1CCN(C2CCN(C(=O)c3cncc(-c4ccc(-c5cccc(-c6ccccc6)c5)cc4)c3)CC2)CC1,NFJNFRINKRUZSP-UHFFFAOYSA-N
rxn:4:215906:223847,CCCCCC1CCC(c2ccc(-c3cncc(S(=O)(=O)N4CCN(C)CC4)c3)cc2)CC1,TYXMPHBUCRGROE-UHFFFAOYSA-N
rxn:4:222126:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(Cn4c(CN5CCN(C)CC5)nc5c4c(=O)n(C)c(=O)n5C)cc3)cc2)CC1,GGTOZFSRDVTLQH-FBSWEULCSA-N
rxn:4:222389:174283,COc1ccc(COc2ccc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)c(C(F)F)c2)cc1,IZAPVOSPCJPFOW-UHFFFAOYSA-N
rxn:4:222389:174415,CCc1cc(OCc2ccc(OC)cc2)ccc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,QKMONYBKAAUIRO-UHFFFAOYSA-N
rxn:4:222389:174607,COC(=O)c1c(C)oc2cc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)c(OC(=O)c3ccccc3C)cc12,XCDCDWPIOOIHFL-UHFFFAOYSA-N
rxn:5:178991:226911:226733,CCc1cc(C)cc(CC)c1-c1cc(COC)cc(-c2ccc(S(=O)(=O)N(C)C)cc2)c1,VILWMUQTOAPXKY-UHFFFAOYSA-N
rxn:4:173380:222389,CCCCCCSc1ccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)cc1,JUUUXGBQELYIHR-UHFFFAOYSA-N
rxn:4:173524:222389,CCCCCc1ccc(C#Cc2ccc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)cc2)c(F)c1,MNBSWWDKBWNQSS-UHFFFAOYSA-N
rxn:4:173572:224194,CCN1CCN(Cc2ccc(-c3cc(COC(C)(C)C)cc(COC(C)(C)C)c3)cc2Cl)CC1,KKRWLTWEIJSCDB-UHFFFAOYSA-N
rxn:4:173607:222624,CCOC(=O)c1c(C)oc2cc(-c3cc(CC(C)C)nc(C4CCNCC4)c3)c(OC(=O)C(C)C)cc12,DYDZWPORDOWTCF-UHFFFAOYSA-N
rxn:4:174440:222631,CC(C)CCOc1ccc(-c2ccc(-c3cc(C4CCNCC4)nc(C(C)(C)C)c3)cc2)cc1,WZUOTRZHYJRGQI-UHFFFAOYSA-N
rxn:4:174567:222630,CC(=O)Oc1cc2c(C(=O)OC(C)C)c(C)oc2cc1-c1cc(C2CCC2)nc(C2CCNCC2)c1,VUNMEWZUSMQZIU-UHFFFAOYSA-N
rxn:4:175939:223199,COc1cc(COC2CCCCO2)ccc1-c1cccc(C2CCNC2)c1,TWUZNNNXXZFMGZ-UHFFFAOYSA-N
rxn:4:175939:223239,COc1cc(COC2CCCCO2)ccc1-c1cncc(C2CCCN2)c1,BYPMJLNDJDTUMQ-UHFFFAOYSA-N
rxn:4:183748:222630,CCOc1cc(OCc2ccc(OC)cc2)ncc1-c1cc(C2CCC2)nc(C2CCNCC2)c1,OZGJXXCRUNTVKZ-UHFFFAOYSA-N
rxn:4:190462:223497,CC(c1ccc(-c2ccc(C3CCCN3CC3CCOCC3)cc2)cc1)N1CCC(O[Si](C)(C)C(C)(C)C)CC1,QLJJQEAQAOUFCU-UHFFFAOYSA-N
rxn:4:200811:224195,CCN1CCN(Cc2cc(-c3cc(C(C)(C)C)ccc3OCC(=O)N3CCN(C)CC3)ccc2Cl)CC1,LDUDFMHKBOJQTQ-UHFFFAOYSA-N
rxn:4:201956:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cc(OC)cc(C(=O)N4CCN(CC)CC4)c3)cc2)CC1,DXZNRKFDBWOQBU-SOAUALDESA-N
rxn:4:201989:224120,CCOc1ccc(CN2CCN(C)CC2)cc1-c1ccc(CO[Si](C)(C)C(C)(C)C)c(C)c1,DBFWWHZWNPCHNF-UHFFFAOYSA-N
rxn:4:202161:224424,CCCC1CCC(c2ccc(-c3ccc(CN4CCC(N(C)C)CC4)cc3OC)cc2)CC1,MWSXHLCREQYPQS-UHFFFAOYSA-N
rxn:4:202161:224969,COc1cc(CN2CCC(N(C)C)CC2)ccc1-c1ccc(C(=O)OC(C)(C)C)c(C)c1,GTIHLQBJKPSPMN-UHFFFAOYSA-N
rxn:4:203856:224423,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(CC)CC4)cc3)cc2)CC1,GEOBWPXPTJEJSK-ALOJWSFFSA-N
rxn:4:203859:224877,CN(C)C1CCN(Cc2ccc(-c3ccc(COC4CCCCC4)cc3)cc2)C1,XJDKVMVTMKDDSO-UHFFFAOYSA-N
rxn:4:203955:224424,CCCC1CCC(c2ccc(-c3cccc(C(=O)N4CCC(N(C)C)CC4)c3)cc2)CC1,RVWRYPPNCHABSI-UHFFFAOYSA-N
rxn:4:203958:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cc(C)cc(C(=O)N4CCN(CC)CC4)c3)cc2)CC1,RELJPOWWVTUECJ-DIVCQZSQSA-N
rxn:4:204066:224054,Cc1cc(C(=O)N2CCC(N(C)C)CC2)cc(-c2ccc(-c3ccc(OC(C)C)cc3)cc2)c1,XIAMZPAYZUNYCG-UHFFFAOYSA-N
rxn:4:204092:224053,Cc1cc(-c2cc(C)c(OCc3ccccc3)c(C)c2)ccc1CN1CCC(N(C)C)CC1,PQFPJEKTAMRVLP-UHFFFAOYSA-N
rxn:4:212839:227017,CC=CCOc1ccccc1-c1ccn2c(C(C)N3CCN(CC)CC3)c(C)c(C(=O)OC(C)C)cc12,MOKHVTHHKBOASF-UHFFFAOYSA-N
rxn:4:214058:223726,CCCCC[C@H]1CC[C@H](c2ccc(-c3cncc(C(=O)N4CCC(N5CCC(OC)CC5)CC4)c3)c(F)c2)CC1,WEKSCGUIRUJTAN-DIVCQZSQSA-N
rxn:4:214058:223728,CCCCCC1CCC(c2ccc(-c3cncc(C(=O)N4CCC(N5CCC(OC)CC5)CC4)c3)c(F)c2)CC1,WEKSCGUIRUJTAN-UHFFFAOYSA-N
rxn:4:214078:223662,CCN1CCN(Cc2ccc(-c3ccc(C(=O)OCc4ccccc4)cc3[N+](=O)[O-])cc2N2CCCCC2)CC1,IVXRXKWCJXTOKF-UHFFFAOYSA-N
rxn:4:214079:224056,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(C(C)C)CC4)c(N4CCCC4)c3)c(F)c2)CC1,OADZPCBINRNKCU-MCZWQBSQSA-N
rxn:4:219155:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cncc(C(=O)N4CC5CCCC5(COc5ncc(C)cn5)C4)c3)cc2)CC1,ZRIVNYPFTBQBQG-PCIWAFLZSA-N
rxn:4:221121:224921,Cc1ccc(-c2ccc(-c3ccc4c(ccn4CC(=O)N4CCN(CC(=O)N5CCN(C)CC5)CC4)c3)cc2F)cc1,AZJRELWWBXLDSS-UHFFFAOYSA-N
rxn:4:222367:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cnc(N4CCN(c5ncnc6c5ncn6CC5CCCO5)CC4)nc3)cc2)CC1,ARQHEYLNSIAIJK-CGZQIQLYSA-N
rxn:4:222389:174386,COc1cc(OCc2ccccc2)c(C(C)=O)cc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,OBRSCDAARCJVCR-UHFFFAOYSA-N
rxn:4:173641:222622,CCC(C)c1cc(-c2cc3oc(C)c(C(=O)OC(C)C)c3cc2OC(=O)C(C)C)cc(C2CCCNC2)n1,XFRSERSHJPGGSM-UHFFFAOYSA-N
rxn:4:174346:222538,COc1cc(OCc2ccccc2)cc(OC)c1-c1cc(C2CCCC2)nc(C2CCNCC2)c1,XMZJQIBXGBOBKE-UHFFFAOYSA-N
rxn:4:174346:222742,COc1cc(OCc2ccccc2)cc(OC)c1-c1cc(C2CCNCC2)nc(C2CC2)c1,JKPKDYLABGCCIH-UHFFFAOYSA-N
rxn:4:174430:222389,CCCCCc1ccc(-c2ccc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)cc2)cc1,AZIPWJPFSRTZIJ-UHFFFAOYSA-N
rxn:4:174520:223892,CN1CCN(CCCOc2ccc(-c3cc(C(=O)OC(C)(C)C)cc(-c4cccc(S(C)(=O)=O)c4)c3)cc2)CC1,UYOZFALWHZFGIA-UHFFFAOYSA-N
rxn:4:175917:222845,COC(=O)c1cc(-c2ccc(C(C)N3CCNCC3)cc2)c(OC2CCCCO2)cc1F,FOMPSZAIXLYWFI-UHFFFAOYSA-N
rxn:4:175939:223200,COc1cc(COC2CCCCO2)ccc1-c1ccc(C2CCNC2)cc1,YTOHXYJVHBIPCL-UHFFFAOYSA-N
rxn:4:175939:223311,COc1cc(COC2CCCCO2)ccc1-c1cccc(C2CNC2)c1,OYMOOIWWLONZEA-UHFFFAOYSA-N
rxn:4:175939:223407,COc1cc(COC2CCCCO2)ccc1-c1cnc2cc[nH]c2c1,QEZIUTGTZYODSZ-UHFFFAOYSA-N
rxn:4:175958:223241,COc1cc(C=Cc2ccc(-c3cncc(C4CCNC4)c3)cc2)cc(OC)c1,PTVOSJRVNOWBPK-UHFFFAOYSA-N
rxn:4:176003:222631,COC(=O)c1cc(-c2ccc(OC)cc2)c(C)c(-c2cc(C3CCNCC3)nc(C(C)(C)C)c2)c1,PTNQOLVECDSSES-UHFFFAOYSA-N
rxn:4:180480:222389,Cc1cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)cc(C)c1OC1CCCCO1,QOQZZJVDLSMKLY-UHFFFAOYSA-N
rxn:4:184848:225875,CCOc1cc(-c2ccc(N3CCOCC3)cc2Cl)ccc1C(=O)ON1C(=O)CCC1=O,AAHXIUUVVACZMP-UHFFFAOYSA-N
rxn:4:200882:223965,CC(C)(C)OC(=O)N1CCC2(CC1)CN(Cc1cccc(-c3ccc(Oc4cccc(C(F)(F)F)c4)cc3)c1)C2,TTZULDQIEOPPNM-UHFFFAOYSA-N
rxn:4:202008:224846,CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1ccc(C2CCC(CC)CC2)cc1,QXDOKSKVWLRDGX-UHFFFAOYSA-N
rxn:4:203955:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cccc(C(=O)N4CCC(N(C)C)CC4)c3)cc2)CC1,RVWRYPPNCHABSI-YHBQERECSA-N
rxn:4:203991:223847,CCCCCC1CCC(c2ccc(-c3cccc(CN4CCN(C(C)C)CC4)c3)cc2)CC1,ONFFWZIZEXQZLP-UHFFFAOYSA-N
rxn:4:204065:224001,Cc1cc(C(=O)N2CCC(N(C)C)CC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)c(Cl)c1,ZVOLXGDIQWGWQP-UHFFFAOYSA-N
rxn:4:204066:224048,CCCOc1ccc(-c2ccc(-c3cc(C)cc(C(=O)N4CCC(N(C)C)CC4)c3)cc2)cc1,AQKHOPLPWMBGJE-UHFFFAOYSA-N
rxn:4:204091:224055,Cc1cc(CN2CCC(N(C)C)CC2)ccc1-c1c(C)cc(OCc2ccccc2)cc1C,QSQHEVPJDILPPI-UHFFFAOYSA-N
rxn:4:204091:224625,Cc1cc(CN2CCC(N(C)C)CC2)ccc1-c1cc(Cl)c(OC(C)C)c(OC(C)C)c1,BCMYNTUTQTZBLQ-UHFFFAOYSA-N
rxn:4:212748:223722,CC(C)CCOc1ccc(-c2ccc(-c3cc(CN4CCCCC4)cc(N4CCN(C(=O)OC(C)(C)C)C(C)C4)c3)cc2)cc1,ZEISJOGXYONXNZ-UHFFFAOYSA-N
rxn:4:221121:224700,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5ccc(Oc6ccc(Cl)cc6F)cc5)ccc43)CC2)CC1,VVFJEEJNBGXAOJ-UHFFFAOYSA-N
rxn:4:221121:225404,Cc1cc(-c2ccc3c(ccn3CC(=O)N3CCN(CC(=O)N4CCN(C)CC4)CC3)c2)ccc1-c1ccccc1,FNQPBQLIUCJNAF-UHFFFAOYSA-N
rxn:4:221121:225494,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5ccc(-c6cccc(Cl)c6)cc5)ccc43)CC2)CC1,XGNADJZOOAFMRS-UHFFFAOYSA-N
rxn:4:221121:225624,COc1ccc(-c2ccc(-c3ccc4c(ccn4CC(=O)N4CCN(CC(=O)N5CCN(C)CC5)CC4)c3)s2)cc1,AGILQNXRWQVSJC-UHFFFAOYSA-N
rxn:4:222389:174429,CC(C)(C)OC(=O)C(C)(C)Oc1cccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1,LHZYUBCLSUUFMM-UHFFFAOYSA-N
rxn:4:222623:185164,CCC(C)c1cc(-c2ccc(C3CN(C(=O)OC(C)(C)C)C3)cc2C(F)(F)F)cc(C2CCNCC2)n1,QAVRWMJGBGLCOB-UHFFFAOYSA-N
rxn:4:173580:223952,CCOc1ccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3)c2)cc1,JZPSDMAWUWCMST-UHFFFAOYSA-N
rxn:4:174346:222623,CCC(C)c1cc(-c2c(OC)cc(OCc3ccccc3)cc2OC)cc(C2CCNCC2)n1,SRUOKMDDATZEPD-UHFFFAOYSA-N
rxn:4:174376:222615,COc1cc(C(=O)OC(C)(C)C)cc(OC)c1-c1cc(CC(C)C)cc(C2CCNCC2)c1,QRPIFXUHTNDTER-UHFFFAOYSA-N
rxn:4:175899:223240,COc1ccc(COc2ccc(-c3ccc(C4CCNC4)nc3)cc2C)cc1,VGMGSJPGPFHHMK-UHFFFAOYSA-N
rxn:4:175934:223241,Cc1cc(OCCC2OCCCO2)ccc1-c1cncc(C2CCNC2)c1,AOYPTCHMOYYPIZ-UHFFFAOYSA-N
rxn:4:175939:222852,COc1cc(COC2CCCCO2)ccc1-c1cccc(CN2CCC(O)CC2)c1,IMOFPQXLGPOTJP-UHFFFAOYSA-N
rxn:4:175939:223227,COc1cc(COC2CCCCO2)ccc1-c1ccc(C(C)NC2CC2)s1,PWQREYDHJVCYHE-UHFFFAOYSA-N
rxn:4:175939:223365,COc1cc(COC2CCCCO2)ccc1-c1cc2[nH]ncc2cc1F,CKKVMBGGOBXWKY-UHFFFAOYSA-N
rxn:4:175942:223239,CCCCc1ccc(-c2ccc(-c3cncc(C4CCCN4)c3)cc2F)cc1,JPTCHDIGZZKBJP-UHFFFAOYSA-N
rxn:4:175952:223242,COc1cc(/C=C/c2ccccc2)cc(OC)c1-c1ccnc(C2CCNC2)c1,OBILTTVRXYRCJH-CMDGGOBGSA-N
rxn:4:175955:223242,CCc1cc(-c2ccnc(C3CCNC3)c2)ccc1-c1cccc(C(=O)OC)c1,ONXQXGLKJSBAJH-UHFFFAOYSA-N
rxn:4:175955:223279,CCc1cc(-c2cnc(C3CCCN3)nc2)ccc1-c1cccc(C(=O)OC)c1,ZKMRBIWKSLQEPU-UHFFFAOYSA-N
rxn:4:178116:222622,CCC(C)c1cc(-c2ccc(COC3CCCCO3)cc2)cc(C2CCCNC2)n1,ALNUKXJYNFLABE-UHFFFAOYSA-N
rxn:4:201988:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCN(C)CC4)c3OCC)cc2)CC1,DDDNYZUCHGMVKR-DIVCQZSQSA-N
rxn:4:202093:223753,Cc1ccc(-c2ccc(CCN3CCN(C(C)C)CC3)cc2)cc1OCCCN1CCN(C)CC1,RMBVFHFRVCNGIF-UHFFFAOYSA-N
rxn:4:202306:223597,CCN1CCN(Cc2cc(-c3ccc(OCCN4CCC5(CC4)OCCO5)c(Cl)c3)cc(C(C)(C)C)c2)CC1,ZNBPUTOXHYNZRM-UHFFFAOYSA-N
rxn:4:202306:223892,CCN1CCN(Cc2cc(-c3ccc(OCCCN4CCN(C)CC4)cc3)cc(C(C)(C)C)c2)CC1,PQISTCSCGSXRAE-UHFFFAOYSA-N
rxn:4:202341:222845,CC(C)N1CCN(Cc2cc(-c3ccc(C(C)N4CCNCC4)cc3)cc(C(C)(C)C)c2)CC1,JBARKQAIXFTFFK-UHFFFAOYSA-N
rxn:4:203859:224262,CN(C)C1CCN(Cc2ccc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)cc2)C1,XUZCPDYCXYEIAX-UHFFFAOYSA-N
rxn:4:204003:224595,COc1cc(N2CCCC(C)C2)ccc1-c1ccc(CN2CCC(N(C)C)CC2)cc1Cl,INYKJGUVHFYRCK-UHFFFAOYSA-N
rxn:4:204066:224430,CCC(C)Oc1ccc2cc(-c3cc(C)cc(C(=O)N4CCC(N(C)C)CC4)c3)ccc2c1,HEYBYWSSVOZLHC-UHFFFAOYSA-N
rxn:4:206934:224061,CCCC1CCC(c2ccc(-c3cccc(CN4CCN(C)CC4)c3F)c(F)c2)CC1,KZFCKMDNJBHRMP-UHFFFAOYSA-N
rxn:4:207049:224056,CCC[C@H]1CC[C@H](c2ccc(-c3cc(C)cc(CN4CCN(C)CC4)c3)c(F)c2)CC1,VHTXCFOXQFZGER-HCGLCNNCSA-N
rxn:4:207049:224061,CCCC1CCC(c2ccc(-c3cc(C)cc(CN4CCN(C)CC4)c3)c(F)c2)CC1,VHTXCFOXQFZGER-UHFFFAOYSA-N
rxn:4:212745:223723,CCC(CC)Oc1ccc(-c2ccc(-c3cc(CN4CCOCC4)cc(N4CCN(C(=O)OC(C)(C)C)C(C)C4)c3)cc2)cc1,KDUDZYZOBPZNBO-UHFFFAOYSA-N
rxn:4:212843:226862,CN1CCN(c2ccc(-c3cccc(OC(F)(F)F)c3F)c3c2C[C@H](N(Cc2ccccc2)Cc2ccccc2)CC3)CC1,VWIXTYRKJLKZND-MUUNZHRXSA-N
rxn:4:213227:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(OC)c(CN4CCC(Oc5ncc(C)cn5)CC4)c3)cc2)CC1,KEVHTVOPYZMUQC-MCZWQBSQSA-N
rxn:4:221121:225627,COc1cccc(-c2csc(-c3ccc4c(ccn4CC(=O)N4CCN(CC(=O)N5CCN(C)CC5)CC4)c3)c2)c1,OHCWSQXWYXEGEC-UHFFFAOYSA-N
rxn:4:222367:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cnc(N4CCN(c5ncnc6c5ncn6CC5CCCO5)CC4)nc3)cc2)CC1,SAWGBXBXDFNKBY-JYEAOAIVSA-N
rxn:4:222389:173424,CCOC(=O)c1ccc(OCc2ccc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)o2)cc1,JPOBNQXPSLOYAJ-UHFFFAOYSA-N
rxn:4:222389:173609,CCOC(=O)c1c(-c2ccccc2)oc2cc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)c(OC(C)=O)cc12,FUJXHKXVDJUIJX-UHFFFAOYSA-N
rxn:4:222389:174259,O=C(CCCc1ccccc1)c1ccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)cc1,KTZPLPIIOUFPAQ-UHFFFAOYSA-N
rxn:4:222389:174321,COc1cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c(OC)cc1OCc1ccccc1,RIPZWTBBQXRRJJ-UHFFFAOYSA-N
rxn:4:173379:222389,CCCCCCSc1cccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1,TWCHPTQSHYQINF-UHFFFAOYSA-N
rxn:4:173572:222684,CC(C)(C)OCc1cc(COC(C)(C)C)cc(-c2ccc(OCCN3CCNCC3)c(Cl)c2)c1,CESUECQUADFMSB-UHFFFAOYSA-N
rxn:4:173871:228701,COc1cc(OCC(F)(F)C(F)F)ccc1-c1cnc(C2CC2)nc1,DPECHDZUYBSADM-UHFFFAOYSA-N
rxn:4:175931:222615,Cc1cc(OCCC2OCCO2)cc(C)c1-c1cc(CC(C)C)cc(C2CCNCC2)c1,UIRGWLDZRGGPIS-UHFFFAOYSA-N
rxn:4:183748:223138,CCOc1cc(OCc2ccc(OC)cc2)ncc1-c1ccnc(C2CCNCC2)c1,UDVBYLFHFGHZJL-UHFFFAOYSA-N
rxn:4:200880:224235,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4cc(F)c(F)cc4OCc4ccccc4)cc3)CC2)CC1,AXVWEWPHFIXCFB-UHFFFAOYSA-N
rxn:4:201150:227665,Cc1cc(-c2ccc3c(c2)CCN(CC2CCN(C(=O)OC(C)(C)C)CC2)C3)ccc1C(F)(F)F,BQQSVTRWXKCKII-UHFFFAOYSA-N
rxn:4:201939:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(OCC(=O)N4CCN(C)CC4)c(C)c3)cc2)CC1,LOYRORNUADITFO-SOAUALDESA-N
rxn:4:202019:225451,COc1ccc(-c2ccc(SC3CCCCC3)cc2)c(OC)c1C(=O)N1CCN(C)CC1,BEKCDPSHHNCODD-UHFFFAOYSA-N
rxn:4:202161:224494,COc1cc(CN2CCC(N(C)C)CC2)ccc1-c1ccc(CCOC2CCCCO2)cc1,AXMOTOOBUOWFNS-UHFFFAOYSA-N
rxn:4:202341:226064,CC(C)N1CCN(Cc2cc(-c3ccc(C4CCCCC4)cc3)cc(C(C)(C)C)c2)CC1,RNHXIUXKYMIDKX-UHFFFAOYSA-N
rxn:4:203807:224694,COc1cccc(-c2ncc(-c3cccc(CC(=O)N4CCN(C)CC4)c3)cc2Cl)c1,WYIPWJOEKYQQBL-UHFFFAOYSA-N
rxn:4:203859:223680,COc1cc(-c2cccc(C(F)(F)F)c2)c(F)cc1-c1ccc(CN2CCC(N(C)C)C2)cc1,FXBBEUKPBCLLEF-UHFFFAOYSA-N
rxn:4:203859:224559,CN(C)C1CCN(Cc2ccc(-c3ccc(SCc4ccccc4F)cc3)cc2)C1,QKSZSHPFPSMDAB-UHFFFAOYSA-N
rxn:4:203883:224848,CC[C@H]1CC[C@H](c2ccc(-c3ccc(OC)c(C(=O)N4CCN(C)CC4)c3)cc2)CC1,FARKQNDEHXWXQP-MEMLXQNLSA-N
rxn:4:203900:224846,CCC1CCC(c2ccc(-c3cc(C(=O)N4CCN(C)CC4)ccc3OC)cc2)CC1,RDOANJNFTBGBAH-UHFFFAOYSA-N
rxn:4:203918:224390,CN(C)Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1N1CCOCC1,LZJYAJXILHTJCW-UHFFFAOYSA-N
rxn:4:203920:224846,CCC1CCC(c2ccc(-c3cccc(CN4CCN(C)CC4)c3OC)cc2)CC1,KBGBAZHNVKAKAO-UHFFFAOYSA-N
rxn:4:203955:224877,CN(C)C1CCN(C(=O)c2cccc(-c3ccc(COC4CCCCC4)cc3)c2)CC1,KGEPOZOHBADNRD-UHFFFAOYSA-N
rxn:4:203993:224428,CCCCOc1ccc2cc(-c3ccc(CN4CCC(N(C)C)CC4)cc3)ccc2c1,TXRJLJQOPRXNLA-UHFFFAOYSA-N
rxn:4:204000:224424,CCCC1CCC(c2ccc(-c3cc(C)cc(CN4CCN(CC)CC4)c3)cc2)CC1,UBKFVTHFICVWOV-UHFFFAOYSA-N
rxn:4:204092:224044,Cc1cc(-c2ccc(CCOCc3ccccc3)cc2)ccc1CN1CCC(N(C)C)CC1,XECFHZFTHVNNPL-UHFFFAOYSA-N
rxn:4:204092:224177,Cc1cc(-c2cc(Cl)c(OC(C)C)c(OCC(C)C)c2)ccc1CN1CCC(N(C)C)CC1,ZYPJMJVWBANDHK-UHFFFAOYSA-N
rxn:4:206934:224056,CCC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCN(C)CC4)c3F)c(F)c2)CC1,KZFCKMDNJBHRMP-MEMLXQNLSA-N
rxn:4:212745:223754,CC1CCN(CCCOc2ccc(-c3cc(CN4CCOCC4)cc(N4CCN(C(=O)OC(C)(C)C)C(C)C4)c3)cc2Cl)CC1,UNUFRZNQZKCKTN-UHFFFAOYSA-N
rxn:4:212839:224554,CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4cccc(OCc5ccccc5)c4F)ccn23)CC1,MPDJLCDOCRUCJJ-UHFFFAOYSA-N
rxn:4:214058:223707,COC1CCN(C2CCN(C(=O)c3cncc(-c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)c3)CC2)CC1,UNWMXGOLLLMJKA-UHFFFAOYSA-N
rxn:4:214062:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(CC)CC4)c(N4CCOCC4)c3)cc2)CC1,HUGPAVFKWKAMPF-OGESRWMOSA-N
rxn:4:214082:224424,CCCC1CCC(c2ccc(-c3ccc(CN4CCN(C(C)C)CC4)c(N4CCOCC4)c3)cc2)CC1,HDTRNTJAPKBLRR-UHFFFAOYSA-N
rxn:4:221111:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cccc(N4CC(C(=O)N5CCN(CCn6ccnc6)CC5)CC4=O)c3)cc2)CC1,MOSNZBYTFFTHNQ-QHFDLUPOSA-N
rxn:4:222389:174261,COCc1cc(OCc2ccccc2)ccc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,QKEKOGOICFXQRU-UHFFFAOYSA-N
rxn:4:222389:175343,COC(=O)c1cc(Cl)c(OC(C)C)c(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1,KTLQDOIPMLTVLJ-UHFFFAOYSA-N
rxn:4:222389:184274,N#Cc1cc(OC(C(F)(F)F)C(F)(F)F)ccc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,FBPBHCXFCLXGSV-UHFFFAOYSA-N
rxn:5:182739:227954:227863,c1cc(C2CCC2)ncc1-c1ccc2c(c1-c1ccc3c(c1)CCCO3)OCC2,QKMOKMPLTWBVGM-UHFFFAOYSA-N
rxn:4:173508:222742,COc1cc(-c2cc(C3CCNCC3)nc(C3CC3)c2)ccc1OCCOC1CCCCO1,YFDBZJIQHKFSFZ-UHFFFAOYSA-N
rxn:4:173642:222851,CCOC(=O)c1c(C)oc2cc(-c3cc(CC)nc(C4CCNCC4)c3)c(OC(=O)C(C)(C)C)cc12,SPZKPFUSXNMCFM-UHFFFAOYSA-N
rxn:4:173871:223280,COc1cc(OCC(F)(F)C(F)F)ccc1-c1cnc(C2CCNC2)nc1,BSNFWBCIGBRYMO-UHFFFAOYSA-N
rxn:4:174554:222389,CCOC(=O)c1c(C)oc2cc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)c(OCC)cc12,LGKRQZJVWWOVRT-UHFFFAOYSA-N
rxn:4:175939:223279,COc1cc(COC2CCCCO2)ccc1-c1cnc(C2CCCN2)nc1,CPIYFVSRBFZRHE-UHFFFAOYSA-N
rxn:4:175976:223240,CC(C)c1ccc(OCc2cccc(-c3ccc(C4CCNC4)nc3)c2)cc1,DWKSZJCHYZTPMN-UHFFFAOYSA-N
rxn:4:176004:223279,COC(=O)C1(c2ccc(-c3ccc(-c4cnc(C5CCCN5)nc4)cc3)cc2)CC1,GHQQXOTWJFOMIO-UHFFFAOYSA-N
rxn:4:180202:222389,Clc1cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)ccc1OC1CCOCC1,JIPSJDCTKVOFQD-UHFFFAOYSA-N
rxn:4:200880:224050,CCc1cc(-c2ccc(CC(=O)N3CCC(N4CCC(OC)CC4)CC3)cc2)ccc1OCc1ccccc1,WNZAWCHRXTUVGJ-UHFFFAOYSA-N
rxn:4:200880:224239,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4ccc(F)c(F)c4OCc4ccccc4)cc3)CC2)CC1,URSCBWPHXMDWKN-UHFFFAOYSA-N
rxn:4:202161:223563,COc1cc(COc2c(C)cc(-c3ccc(CN4CCC(N(C)C)CC4)cc3OC)cc2C)cc(OC)c1,LHUCKDPQCIKHFJ-UHFFFAOYSA-N
rxn:4:202306:225470,CCN1CCN(Cc2cc(-c3ccc(N4CCC(C)CC4)cc3)cc(C(C)(C)C)c2)CC1,PKSZZPBDCVFNND-UHFFFAOYSA-N
rxn:4:203862:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cccc(CCN4CCN(C)CC4)c3)cc2)CC1,KQLILGHBRBXMMS-YOCNBXQISA-N
rxn:4:203919:224848,CC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCN(C)CC4)ccc3OC)cc2)CC1,IABPIWNFVAQSGE-AFARHQOCSA-N
rxn:4:203955:224331,CN(C)C1CCN(C(=O)c2cccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c2)CC1,FDFHCNNVMFYHPY-UHFFFAOYSA-N
rxn:4:203958:224867,CCN1CCN(C(=O)c2cc(C)cc(-c3ccc(OCC4CCCCC4)cc3)c2)CC1,ZJZBDZXRWCDUDE-UHFFFAOYSA-N
rxn:4:203993:224848,CC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCC(N(C)C)CC4)cc3)cc2)CC1,TZMZVSWEJNXBOY-HCGLCNNCSA-N
rxn:4:204018:224390,CC1CN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CCN1S(C)(=O)=O,ZGHQRLMTFMCWBL-UHFFFAOYSA-N
rxn:4:204032:224061,CCCC1CCC(c2ccc(-c3ccc(C4(C(=O)N5CCN(C)CC5)CC4)cc3)c(F)c2)CC1,CYSMLWULDYVSKI-UHFFFAOYSA-N
rxn:4:204092:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCC(N(C)C)CC4)c(C)c3)cc2)CC1,ZDQVQXHJDLOUKA-MCZWQBSQSA-N
rxn:4:207049:224424,CCCC1CCC(c2ccc(-c3cc(C)cc(CN4CCN(C)CC4)c3)cc2)CC1,AYDVPIJRSNIFEY-UHFFFAOYSA-N
rxn:4:221986:224846,CCC1CCC(c2ccc(-c3ccc(Cn4c(CN5CCN(CC)CC5)nc5c4c(=O)n(C)c(=O)n5C)cc3)cc2)CC1,CMPYEVJCKQGFEM-UHFFFAOYSA-N
rxn:5:198400:226411:228233,CC(=O)c1cc(C)c(-c2nc3cc(-c4ccc(N5CCOCC5)cc4)ccc3o2)cn1,LBJPNOIWNVZSSS-UHFFFAOYSA-N
rxn:4:173572:223784,CCN1CCN(CCOc2ccc(-c3cc(COC(C)(C)C)cc(COC(C)(C)C)c3)cc2F)CC1,CBSIKPCHUBIXNX-UHFFFAOYSA-N
rxn:4:173572:223952,CN1CCN(CCOc2ccc(-c3cc(COC(C)(C)C)cc(COC(C)(C)C)c3)cc2Cl)CC1,KBHQMOQMZVJHIW-UHFFFAOYSA-N
rxn:4:173623:222389,CCOC(=O)c1c(C)oc2cc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)c(OCC=C(C)C)cc12,DZSSNMSYGBYAKY-UHFFFAOYSA-N
rxn:4:174403:223892,COC(=O)c1cc(-c2ccc(OCCCN3CCN(C)CC3)cc2)c(C)c(-c2cccc(OC(F)(F)F)c2)c1,XNJVAALVPKJAQT-UHFFFAOYSA-N
rxn:4:174497:224973,COc1ccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3cccc(CN4CCN(C)CC4)c3)c2)cc1,SGGXGZNVRYAPMV-UHFFFAOYSA-N
rxn:4:175817:222629,CCc1cc(OCc2ccccc2)ccc1-c1cc(C2CCCNC2)nc(C(C)(C)C)c1,WMMMNTJMLIJZAL-UHFFFAOYSA-N
rxn:4:175900:223240,COc1ccccc1COc1ccc(-c2ccc(C3CCNC3)nc2)cc1C,XJMGDSXCNPVBGT-UHFFFAOYSA-N
rxn:4:175934:222624,Cc1cc(OCCC2OCCCO2)ccc1-c1cc(CC(C)C)nc(C2CCNCC2)c1,GAEHRHJVQFZZQE-UHFFFAOYSA-N
rxn:4:175983:223242,CC(C)COc1ccc(-c2ccc(-c3ccnc(C4CCNC4)c3)cc2)cc1,JYSCGCVXQARABO-UHFFFAOYSA-N
rxn:4:176162:224971,Cc1cccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3ccc(CN4CCN(C)CC4)cc3)c2)c1,HWQCMLMLEMYCCV-UHFFFAOYSA-N
rxn:4:176163:222542,Cc1ccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3ccc(C)c(OCCCN4CCNCC4)c3)c2)cc1,FJSLPVUBPOHAQU-UHFFFAOYSA-N
rxn:4:199015:224728,COc1cc(-c2c(C)ccc3cnccc23)c(C(=O)OC(C)(C)C)cn1,PHRSFNLHSYACEL-UHFFFAOYSA-N
rxn:4:200880:224542,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4cccc(OCc5cccc(Cl)c5)c4)cc3)CC2)CC1,FGZHUUNOBOTZSC-UHFFFAOYSA-N
rxn:4:202274:224055,Cc1cc(OCc2ccccc2)cc(C)c1-c1ccc([C@H]2CN(Cc3ccccc3)C[C@@H]2N(C)C)cc1,QCDNCAHWUOWTEZ-SAIUNTKASA-N
rxn:4:202284:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(OC)c(CN4CCC(N5CCCC5)CC4)c3)cc2)CC1,ZJHIIACPDCYWMP-QVYRIUEQSA-N
rxn:4:203858:224846,CCC1CCC(c2ccc(-c3cccc(CN4CCN(CC)CC4)c3)cc2)CC1,IIQNFELFPNTYPH-UHFFFAOYSA-N
rxn:4:203859:224463,CC(=O)c1ccc(-c2ccc(-c3ccc(CN4CCC(N(C)C)C4)cc3)cc2)cc1,WJYCOTSLKOUAEQ-UHFFFAOYSA-N
rxn:4:203859:224869,CN(C)C1CCN(Cc2ccc(-c3ccc(OCc4ccccc4)cc3)cc2)C1,IWMBVQMWTZCMRO-UHFFFAOYSA-N
rxn:4:203859:224872,CN(C)C1CCN(Cc2ccc(-c3ccc(SCc4ccccc4)cc3)cc2)C1,KSYFBMFAJHHYDN-UHFFFAOYSA-N
rxn:4:203883:224846,CCC1CCC(c2ccc(-c3ccc(OC)c(C(=O)N4CCN(C)CC4)c3)cc2)CC1,FARKQNDEHXWXQP-UHFFFAOYSA-N
rxn:4:203903:224390,CCN1CCN(S(=O)(=O)c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2F)CC1,ZLTYKNJQZOSMQN-UHFFFAOYSA-N
rxn:4:203924:224390,FC(F)(F)c1ccc(-c2ncc(-c3ccc(N4CCN(CC5CC5)CC4)cc3)cn2)cc1,JVXDYZWSKMTCEG-UHFFFAOYSA-N
rxn:4:203927:224846,CCC1CCC(c2ccc(-c3cccc(N4CCN(CC)CC4)c3OC)cc2)CC1,ZAZNXPANLFHORC-UHFFFAOYSA-N
rxn:4:203958:223847,CCCCCC1CCC(c2ccc(-c3cc(C)cc(C(=O)N4CCN(CC)CC4)c3)cc2)CC1,RELJPOWWVTUECJ-UHFFFAOYSA-N
rxn:4:204029:224877,CC1CN(S(C)(=O)=O)CCN1Cc1ccc(-c2ccc(COC3CCCCC3)cc2)cc1,JCVZACLCGXSDAA-UHFFFAOYSA-N
rxn:4:204066:224058,Cc1cc(C(=O)N2CCC(N(C)C)CC2)cc(-c2ccc(OCc3ccccc3)c(C)c2C)c1,NJKJONUPCYPEMK-UHFFFAOYSA-N
rxn:4:204091:224053,Cc1cc(CN2CCC(N(C)C)CC2)ccc1-c1cc(C)c(OCc2ccccc2)c(C)c1,UOYZOGXCQWEIRZ-UHFFFAOYSA-N
rxn:4:212839:227535,CCOc1cc(F)c(F)cc1-c1ccn2c(C(C)N3CCN(CC)CC3)c(C)c(C(=O)OC(C)C)cc12,CQHJBJAVWRGGNL-UHFFFAOYSA-N
rxn:4:212839:227999,CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4ccc(C(C)C)cc4F)ccn23)CC1,ZGPCPPDWIFPNRC-UHFFFAOYSA-N
rxn:4:213831:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cnn(CC4CCCN(CC(C)C)C4)c3)cc2)CC1,FBXDVAOKKJUYJX-JFJJZVRQSA-N
rxn:4:214082:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(C(C)C)CC4)c(N4CCOCC4)c3)cc2)CC1,AMWCJXJDVMJPQS-WXUXXXNLSA-N
rxn:4:219515:228863,COCCn1cc(-c2nnc(N3CC4(CCN(C(=O)OC(C)(C)C)CC4)C3)s2)cn1,CAISDAGEKGDOBR-UHFFFAOYSA-N
rxn:4:222112:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cnc(N4CCC(COc5ccc6nc(C)c(C)n6n5)CC4)nc3)cc2)CC1,FTKIPWVZLVYQLE-KWQFAZJVSA-N
rxn:4:222389:176114,CC(C)(C)OC(=O)c1cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)cc(-c2ccccc2F)c1,PGQYIYVADGJYCE-UHFFFAOYSA-N
rxn:4:173553:222845,CC(c1ccc(-c2cc(C(=O)OC(C)(C)C)cc(C(=O)OC(C)(C)C)c2)cc1)N1CCNCC1,AUTXMPBFJKWQGQ-UHFFFAOYSA-N
rxn:4:174083:222389,CCCCCCc1ccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)cc1,KFPMNNCKLPFPIE-UHFFFAOYSA-N
rxn:4:175934:223242,Cc1cc(OCCC2OCCCO2)ccc1-c1ccnc(C2CCNC2)c1,IPBCXRNIOCLQGR-UHFFFAOYSA-N
rxn:4:175939:223185,COc1cc(COC2CCCCO2)ccc1-c1cnc(C2CNCCO2)nc1,UYVPJUGENKZGLY-UHFFFAOYSA-N
rxn:4:175939:223280,COc1cc(COC2CCCCO2)ccc1-c1cnc(C2CCNC2)nc1,GLFXLMRAFMLATP-UHFFFAOYSA-N
rxn:4:175939:223328,COc1cc(COC2CCCCO2)ccc1-c1cnc2[nH]cc(C)c2c1,BRMAJSDSQDQDDV-UHFFFAOYSA-N
rxn:4:175983:222389,CC(C)COc1ccc(-c2ccc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)cc2)cc1,AFYSVGKSGRTYON-UHFFFAOYSA-N
rxn:4:175983:223240,CC(C)COc1ccc(-c2ccc(-c3ccc(C4CCNC4)nc3)cc2)cc1,DYCIDEKVBCJDBD-UHFFFAOYSA-N
rxn:4:185423:223892,CN1CCN(CCCOc2ccc(-c3cc(C4CC4)cc(C4CN(C(=O)OC(C)(C)C)CCO4)c3)cc2)CC1,BDZYRPWYUOIUTD-UHFFFAOYSA-N
rxn:4:193148:224846,CCC1CCC(c2ccc(-c3ccc(CN4CCC4)cc3C)cc2)CC1,AVAWWGDDGBISNN-UHFFFAOYSA-N
rxn:4:201939:224001,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)c(Cl)c2)ccc1OCC(=O)N1CCN(C)CC1,XDWTZSDREONJRB-UHFFFAOYSA-N
rxn:4:201939:224331,Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1OCC(=O)N1CCN(C)CC1,SQHHTGPGWIRWQH-UHFFFAOYSA-N
rxn:4:202092:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CCN4CCC(N(C)C)CC4)cc3)cc2)CC1,NAWOBPFIIBMKBD-FBSWEULCSA-N
rxn:4:202125:223728,CCCCCC1CCC(c2ccc(-c3ccc(C4(C(=O)N5CCN(CC)CC5)CC4)cc3)c(F)c2)CC1,JORGGGPATFMEJY-UHFFFAOYSA-N
rxn:4:202284:224494,COc1ccc(-c2ccc(CCOC3CCCCO3)cc2)cc1CN1CCC(N2CCCC2)CC1,VSZPSOFCBPDNTM-UHFFFAOYSA-N
rxn:4:203859:224225,CN(C)C1CCN(Cc2ccc(-c3ccc(OCc4cccc(Cl)c4)cc3F)cc2)C1,FBWOYZVQXVNHDE-UHFFFAOYSA-N
rxn:4:203859:224895,COc1ccc(-c2ccc(-c3ccc(CN4CCC(N(C)C)C4)cc3)cc2)cc1,JPXPPILFKDBHHR-UHFFFAOYSA-N
rxn:4:203919:224430,CCC(C)Oc1ccc2cc(-c3cc(CN4CCN(C)CC4)ccc3OC)ccc2c1,ROWPXKSZZQMWQE-UHFFFAOYSA-N
rxn:4:203963:223847,CCCCCC1CCC(c2ccc(-c3cc(C(=O)N4CCN(CC)CC4)ccc3C)cc2)CC1,FJLPYZHOWIWXDY-UHFFFAOYSA-N
rxn:4:204007:224848,CC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCC(N(C)C)CC4)cc3F)cc2)CC1,WHICCAMIVMVEOF-AFARHQOCSA-N
rxn:4:204094:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cc(C)cc(CN4CCN(C(C)C)CC4)c3)cc2)CC1,GFYMWDAFTNPODS-FBSWEULCSA-N
rxn:4:214057:224056,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(CC)CC4)c(N4CCCC4)c3)c(F)c2)CC1,HUTSOCWNTQDQAG-DIVCQZSQSA-N
rxn:4:214062:224424,CCCC1CCC(c2ccc(-c3ccc(CN4CCN(CC)CC4)c(N4CCOCC4)c3)cc2)CC1,RVFDVVVDHZMPMO-UHFFFAOYSA-N
rxn:4:221121:224259,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5ccc(-c6ccc(C(F)(F)F)cc6)cc5)ccc43)CC2)CC1,XAIXKEAVBYQNNR-UHFFFAOYSA-N
rxn:4:221121:224297,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5cc([N+](=O)[O-])ccc5Sc5ccccc5)ccc43)CC2)CC1,CELYPZLCIUFMFX-UHFFFAOYSA-N
rxn:4:221121:224298,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5ccc(Sc6ccc([N+](=O)[O-])cc6)cc5)ccc43)CC2)CC1,DMYZFMMOOPFAIF-UHFFFAOYSA-N
rxn:4:222631:174567,CC(=O)Oc1cc2c(C(=O)OC(C)C)c(C)oc2cc1-c1cc(C2CCNCC2)nc(C(C)(C)C)c1,CAZHKZSYKYZWCE-UHFFFAOYSA-N
rxn:5:195613:228692:228127,COc1cccc(C#N)c1-c1cc([N+](=O)[O-])cc(-c2ccc(CN(C)C)s2)c1C,VMUSHRARRXVZRD-UHFFFAOYSA-N
rxn:4:173550:223892,CN1CCN(CCCOc2ccc(-c3cc(C(=O)OC(C)(C)C)cc(-c4ccccc4OC(F)(F)F)c3)cc2)CC1,YBUWXBHSPMAFJD-UHFFFAOYSA-N
rxn:4:173572:223787,CN1CCN(CCCOc2ccc(-c3cc(COC(C)(C)C)cc(COC(C)(C)C)c3)cc2F)CC1,BEISUPGJNUCSSX-UHFFFAOYSA-N
rxn:4:173871:222848,CCc1cc(-c2ccc(OCC(F)(F)C(F)F)cc2OC)cc(C2CCCNC2)n1,ZGXMEHUOCIZBIL-UHFFFAOYSA-N
rxn:4:174083:222742,CCCCCCc1ccc(-c2cc(C3CCNCC3)nc(C3CC3)c2)cc1,LFNKCBNYOINAKY-UHFFFAOYSA-N
rxn:4:175939:222740,COc1cc(COC2CCCCO2)ccc1-c1cc(C(C)C)nc(C2CCCNC2)c1,RSFSSRVTVVXXHG-UHFFFAOYSA-N
rxn:4:176018:223241,COc1cc(-c2cncc(C3CCNC3)c2)c(F)cc1OCC1CCCCC1,ZWGSKUJCWIEWIC-UHFFFAOYSA-N
rxn:4:178174:222389,CCCc1ccc(-c2ccc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)cc2)cc1,KTLWGQVIQKXWOP-UHFFFAOYSA-N
rxn:4:185542:223892,CN1CCN(CCCOc2ccc(-c3ccc4c(c3)C(CN(C)C(=O)OC(C)(C)C)OCC4)cc2)CC1,ZXQMXEAKVRGXTP-UHFFFAOYSA-N
rxn:4:200880:224560,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4ccc(SCc5cccc(F)c5)cc4)cc3)CC2)CC1,LMCVMSSSXYIGJP-UHFFFAOYSA-N
rxn:4:201150:222615,CC(C)Cc1cc(-c2ccc3c(c2)CCN(CC2CCN(C(=O)OC(C)(C)C)CC2)C3)cc(C2CCNCC2)c1,HXMTVVZNYLWKAV-UHFFFAOYSA-N
rxn:4:201150:224196,CCN1CCN(Cc2cc(F)cc(-c3ccc4c(c3)CCN(CC3CCN(C(=O)OC(C)(C)C)CC3)C4)c2)CC1,HYBJKGLVXPZEGZ-UHFFFAOYSA-N
rxn:4:201921:224013,CCN1CCN(CCc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)cc2)CC1,QQSAFWPLYJBBFS-UHFFFAOYSA-N
rxn:4:201989:224061,CCCC1CCC(c2ccc(-c3cc(CN4CCN(C)CC4)ccc3OCC)c(F)c2)CC1,YGRNAVRHCXHKIA-UHFFFAOYSA-N
rxn:4:201989:224846,CCOc1ccc(CN2CCN(C)CC2)cc1-c1ccc(C2CCC(CC)CC2)cc1,NFLADMBMZUSTRK-UHFFFAOYSA-N
rxn:4:202019:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(OC)c(C(=O)N4CCN(C)CC4)c3OC)cc2)CC1,CLVKRUPKAWPWTH-RQNOJGIXSA-N
rxn:4:202284:223757,COC(=O)c1cc(OCc2ccccc2)cc(-c2ccc(OC)c(CN3CCC(N4CCCC4)CC3)c2)c1,SSJVQZSVRCUPCC-UHFFFAOYSA-N
rxn:4:203771:224755,CCN=c1scc(-c2ccc(-c3cc(C(=O)N4CCOCC4)ccc3F)cc2)n1CC,DPVOEJAYENADKG-UHFFFAOYSA-N
rxn:4:203855:224846,CCC1CCC(c2ccc(-c3ccc(CN(C)C)c(N4CCCC4)c3)cc2)CC1,CEMFBKCIOQULAS-UHFFFAOYSA-N
rxn:4:203859:225452,CN(C)C1CCN(Cc2ccc(-c3ccc(OC4C=CCCC4)cc3)cc2)C1,ITTGTKCARUEVAQ-UHFFFAOYSA-N
rxn:4:203898:224899,COc1ccccc1-c1ccc(-c2ccc(C(=O)N3CCN(C)CC3)cc2OC)cc1,VUANDPIBTAKRTO-UHFFFAOYSA-N
rxn:4:203900:224848,CC[C@H]1CC[C@H](c2ccc(-c3cc(C(=O)N4CCN(C)CC4)ccc3OC)cc2)CC1,RDOANJNFTBGBAH-MEMLXQNLSA-N
rxn:4:203900:224853,COc1ccc(C(=O)N2CCN(C)CC2)cc1-c1ccc(C2CCC(C)(C)CC2)cc1,QOGYRBNAYUXNDA-UHFFFAOYSA-N
rxn:4:203919:224846,CCC1CCC(c2ccc(-c3cc(CN4CCN(C)CC4)ccc3OC)cc2)CC1,IABPIWNFVAQSGE-UHFFFAOYSA-N
rxn:4:204066:223857,CCCCn1c2ccccc2c2cc(-c3cc(C)cc(C(=O)N4CCC(N(C)C)CC4)c3)ccc21,YSIVJOKESHSJAR-UHFFFAOYSA-N
rxn:4:204069:224055,Cc1cc(-c2c(C)cc(OCc3ccccc3)cc2C)ccc1C(=O)N1CCC(N(C)C)CC1,QFFDZEGRZDDEQF-UHFFFAOYSA-N
rxn:4:207037:223847,CCCCCC1CCC(c2ccc(-c3cccc(CN4CCCN(C)CC4)c3)cc2)CC1,YGLSDEBABHBPNJ-UHFFFAOYSA-N
rxn:4:207039:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cccc(C(C)N4CCN(C)CC4)c3)cc2)CC1,QRKBCKPVZCLMNN-FJUZFHEGSA-N
rxn:4:212839:224919,CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4ccc(-c5ccc(C)cc5)cc4F)ccn23)CC1,RBODFGXPCCUGLF-UHFFFAOYSA-N
rxn:4:212839:225917,CCOC(=O)c1cc(F)c(-c2ccn3c(C(C)N4CCN(CC)CC4)c(C)c(C(=O)OC(C)C)cc23)c(F)c1,YMZNQOFBKDSDQG-UHFFFAOYSA-N
rxn:4:221121:224353,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5c(F)cc(Oc6cccc(F)c6)cc5F)ccc43)CC2)CC1,JLDTWZGVPQYKTQ-UHFFFAOYSA-N
rxn:4:221121:224897,COc1cccc(-c2ccc(-c3ccc4c(ccn4CC(=O)N4CCN(CC(=O)N5CCN(C)CC5)CC4)c3)cc2)c1,BZEMRYBTHVLNGU-UHFFFAOYSA-N
rxn:4:221193:223847,CCCCCC1CCC(c2ccc(-c3cnc(OCC4CCCN(C(=O)N5CCN(C)CC5)C4)nc3)cc2)CC1,OTJPMEKUYIQPJC-UHFFFAOYSA-N
rxn:4:221929:224056,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(Cn4c(=O)c5c(nc6n(CCCN7CCOCC7)c(C)cn56)n(C)c4=O)cc3)c(F)c2)CC1,JSXOOMVWTPTORV-KWQFAZJVSA-N
rxn:4:221986:224022,CCN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc2)CC1,NEPQNTSKBRYBHL-UHFFFAOYSA-N
rxn:4:222389:174434,CC(C)Oc1cc(C(=O)OC(C)(C)C)ccc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,GWNDNCMSGVOPCK-UHFFFAOYSA-N
rxn:4:222389:183819,CCN(C(=O)OC(C)(C)C)c1cc(OC)cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1,WHKREBARRQJOSO-UHFFFAOYSA-N
rxn:5:180662:223394:228304,COC(=O)C1=Cc2cc(-c3cnc(OC(C)C)nc3)cc(-c3cccc4cc[nH]c34)c2OC1,ZVPVZCDBISTFSC-UHFFFAOYSA-N
rxn:4:173463:222389,COc1ccc(CC(=O)OCc2ccccc2)cc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,NNIGYCCWTUJTKJ-UHFFFAOYSA-N
rxn:4:173553:223892,CN1CCN(CCCOc2ccc(-c3cc(C(=O)OC(C)(C)C)cc(C(=O)OC(C)(C)C)c3)cc2)CC1,PEMVLJQSKZVGQG-UHFFFAOYSA-N
rxn:4:174480:223753,Cc1ccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3ccccc3C(F)(F)F)c2)cc1OCCCN1CCN(C)CC1,FPKGEUQZFOEUKN-UHFFFAOYSA-N
rxn:4:174567:222615,CC(=O)Oc1cc2c(C(=O)OC(C)C)c(C)oc2cc1-c1cc(CC(C)C)cc(C2CCNCC2)c1,LTKFOLRAUZUOTO-UHFFFAOYSA-N
rxn:4:175939:222988,COc1cc(COC2CCCCO2)ccc1-c1cc(C)nc(C2CCNCC2)c1,XNMVJPKPSFOFTH-UHFFFAOYSA-N
rxn:4:175978:223241,CC(C)c1ccccc1OCc1ccc(-c2cncc(C3CCNC3)c2)cc1,IJDQMYPRKSCCQJ-UHFFFAOYSA-N
rxn:4:176017:223385,CC(C)c1cc(-c2cc(C=NO)ccc2Cl)ccc1C(=O)OC(C)(C)C,INZWJXGWBZWXNQ-UHFFFAOYSA-N
rxn:4:176018:223248,COc1cc(-c2cnc3[nH]c(=O)ccc3c2)c(F)cc1OCC1CCCCC1,XFBAVDHKLDPTBT-UHFFFAOYSA-N
rxn:4:187364:224424,CCCC1CCC(c2ccc(-c3cc(CN(C)C4CCOCC4)cc(OC)c3)cc2)CC1,DTDXQSXFKWIKIB-UHFFFAOYSA-N
rxn:4:187655:224953,CN(Cc1cc(-c2ccc(OCC3CCCCC3)nc2)cc(C(C)(C)C)c1)C1CCCC1,NCKVMJOUAGQCTR-UHFFFAOYSA-N
rxn:4:189781:224331,Fc1cc(CCN2CCCC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,PLRMDLCPQFPGEY-UHFFFAOYSA-N
rxn:4:189899:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCCC4)c3OC)cc2)CC1,UYRLIWUFNOXWDK-YHBQERECSA-N
rxn:4:200880:224150,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4cc(F)c(C)c(OCc5ccccc5)c4)cc3)CC2)CC1,HMFZACJGDJFIIJ-UHFFFAOYSA-N
rxn:4:200880:224241,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4ccc(COc5cccc(F)c5F)cc4)cc3)CC2)CC1,NGHSJIZJPZUXLZ-UHFFFAOYSA-N
rxn:4:200880:224553,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4ccc(OCc5ccccc5)cc4Cl)cc3)CC2)CC1,XMVLLTWWNRMBQL-UHFFFAOYSA-N
rxn:4:202122:223847,CCCCCC1CCC(c2ccc(-c3ccc(C(=O)N4CCC(N(C)C)CC4)cc3OC)cc2)CC1,SMBVAXDSEYIOIY-UHFFFAOYSA-N
rxn:4:202274:224106,COc1ccccc1COc1cccc(-c2ccc([C@H]3CN(Cc4ccccc4)C[C@@H]3N(C)C)cc2)c1,BAZFQBLKGDYKJD-ZWXJPIIXSA-N
rxn:4:202306:223635,CCN1CCN(Cc2cc(-c3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc(C(C)(C)C)c2)CC1,VABSGEKMYYMNAK-UHFFFAOYSA-N
rxn:4:202306:224080,CCN1CCN(Cc2cc(-c3ccc(OCCCN4CCCCC4)cc3)cc(C(C)(C)C)c2)CC1,BYTBXOIIAGQWLH-UHFFFAOYSA-N
rxn:4:203807:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cccc(CC(=O)N4CCN(C)CC4)c3)cc2)CC1,VDSFIYHKIPYOCM-ALOJWSFFSA-N
rxn:4:203859:223723,CCC(CC)Oc1ccc(-c2ccc(-c3ccc(CN4CCC(N(C)C)C4)cc3)cc2)cc1,HJPVJSFZOWBSMR-UHFFFAOYSA-N
rxn:4:203859:224348,CN(C)C1CCN(Cc2ccc(-c3ccc(-c4cccc(C(F)(F)F)c4)nc3)cc2)C1,MAMKWETZKKLQKA-UHFFFAOYSA-N
rxn:4:203919:224839,COc1ccc(CN2CCN(C)CC2)cc1-c1ccc2c(ccc3ccccc32)c1,XIBGBANZXMDUMT-UHFFFAOYSA-N
rxn:4:203919:224852,COc1ccc(CN2CCN(C)CC2)cc1-c1ccc(-c2cc(C)cc(C)c2)cc1,CHTQWJPVDYZZDW-UHFFFAOYSA-N
rxn:4:203998:224390,CCN1CCN(C(C)c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CC1,DNZDLAZPWGVPGW-UHFFFAOYSA-N
rxn:4:204069:223847,CCCCCC1CCC(c2ccc(-c3ccc(C(=O)N4CCC(N(C)C)CC4)c(C)c3)cc2)CC1,LQTSUUKWCASCDF-UHFFFAOYSA-N
rxn:4:212839:223964,CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4ccc(Oc5ccc(C(F)(F)F)cc5)cc4)ccn23)CC1,LYNZCWSRQICSRG-UHFFFAOYSA-N
rxn:4:212839:224217,CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4ccc(OCc5ccccc5)c(F)c4F)ccn23)CC1,MDNQMUGDFZWQEK-UHFFFAOYSA-N
rxn:4:214058:223847,CCCCCC1CCC(c2ccc(-c3cncc(C(=O)N4CCC(N5CCC(OC)CC5)CC4)c3)cc2)CC1,PIIPUQDIQZBSAR-UHFFFAOYSA-N
rxn:4:219067:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cccc(N4CC(C(=O)N5CCC(Cn6ccnc6)CC5)CC4=O)c3)cc2)CC1,BPQWPORZPMPCDM-SNOFGSQBSA-N
rxn:4:221121:224860,CCCOc1ccc2cc(-c3ccc4c(ccn4CC(=O)N4CCN(CC(=O)N5CCN(C)CC5)CC4)c3)ccc2c1,OZBOMBSGPYBFQZ-UHFFFAOYSA-N
rxn:4:221121:225482,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5ccc(-c6ccccc6)cc5F)ccc43)CC2)CC1,JNCCIAVJSVCFKC-UHFFFAOYSA-N
rxn:4:221121:225485,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5ccc(-c6ccccc6)c(Cl)c5)ccc43)CC2)CC1,FOYJVFJZXBAIQA-UHFFFAOYSA-N
rxn:4:222389:179297,CC(=O)c1cc(C(F)(F)F)cc(Cl)c1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,NTURMFFSPGICFV-UHFFFAOYSA-N
rxn:5:180662:228775:229345,COC(=O)C1=Cc2cc(-c3ccno3)cc(-c3ccc(OC)c(F)c3)c2OC1,QYBUOCCFYFYJEO-UHFFFAOYSA-N
rxn:4:173572:222389,CC(C)(C)OCc1cc(COC(C)(C)C)cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1,YFJRHEDUVOJJHP-UHFFFAOYSA-N
rxn:4:173579:222624,CCOc1cccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3cc(CC(C)C)nc(C4CCNCC4)c3)c2)c1,NDAYJQVOKGKXOB-UHFFFAOYSA-N
rxn:4:174376:224126,CCN1CCN(C(C)c2cccc(-c3c(OC)cc(C(=O)OC(C)(C)C)cc3OC)c2)CC1,KFTFXWVSIHYZLZ-UHFFFAOYSA-N
rxn:4:174485:222466,COc1cc(CO[Si](C)(C)C(C)(C)C)ccc1-c1cc(C2CCCCC2)nc(C2CCNCC2)c1,RSTUGFRPWXFKQE-UHFFFAOYSA-N
rxn:4:174497:222542,COc1ccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3ccc(C)c(OCCCN4CCNCC4)c3)c2)cc1,NEYMWSNDZSUJBT-UHFFFAOYSA-N
rxn:4:175939:222845,COc1cc(COC2CCCCO2)ccc1-c1ccc(C(C)N2CCNCC2)cc1,UOGOMMQQGZNAHX-UHFFFAOYSA-N
rxn:4:175939:223248,COc1cc(COC2CCCCO2)ccc1-c1cnc2[nH]c(=O)ccc2c1,RBBFSIUJPBFZIP-UHFFFAOYSA-N
rxn:4:193143:224846,CCC1CCC(c2ccc(-c3cc(C)cc(CN4CCC4)c3)cc2)CC1,SBSFLDRPAISSPE-UHFFFAOYSA-N
rxn:4:201150:222389,CC(C)(C)OC(=O)N1CCC(CN2CCc3cc(-c4cc(C5CCNCC5)nc(C5CCNCC5)c4)ccc3C2)CC1,BOTGQTDWYGQYFZ-UHFFFAOYSA-N
rxn:4:201937:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cc(C)ccc3OCC(=O)N3CCN(C)CC3)cc2)CC1,IXIGBYSSXUDPME-DIVCQZSQSA-N
rxn:4:202161:223561,COc1cc(CN2CCC(N(C)C)CC2)ccc1-c1ccc(N(C(=O)OC(C)(C)C)c2ccccc2)cc1,LETHDNGYUWRBEZ-UHFFFAOYSA-N
rxn:4:202306:224061,CCCC1CCC(c2ccc(-c3cc(CN4CCN(CC)CC4)cc(C(C)(C)C)c3)c(F)c2)CC1,NWEASVHQPYDOMR-UHFFFAOYSA-N
rxn:4:203859:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCC(N(C)C)C4)cc3)cc2)CC1,YTEWUQOGWGZYEE-MONLTZSXSA-N
rxn:4:203859:224013,CN(C)C1CCN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)cc2)C1,PLEQJKSSJVXPRQ-UHFFFAOYSA-N
rxn:4:203859:224440,Cc1cc(OCc2ccccc2)cc(-c2ccc(CN3CCC(N(C)C)C3)cc2)c1,RIWBPHVHYCXMMG-UHFFFAOYSA-N
rxn:4:203862:224848,CC[C@H]1CC[C@H](c2ccc(-c3cccc(CCN4CCN(C)CC4)c3)cc2)CC1,SHIFEIFJBDKUEN-HCGLCNNCSA-N
rxn:4:203869:224348,CCN1CCN(Cc2ccc(-c3ccc(-c4cccc(C(F)(F)F)c4)nc3)c(F)c2)CC1,CVRRGFTXLIWLSV-UHFFFAOYSA-N
rxn:4:203919:224424,CCCC1CCC(c2ccc(-c3cc(CN4CCN(C)CC4)ccc3OC)cc2)CC1,ASAJVOIMNIZVBY-UHFFFAOYSA-N
rxn:4:203960:224390,CN(C)C(=O)N1CCC(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CC1,FOHWHOTTZLQMKS-UHFFFAOYSA-N
rxn:4:203998:224343,CCN1CCN(C(C)c2ccc(-c3cncc(-c4cccc(C(F)(F)F)c4)c3)cc2)CC1,SZVOXXVUHUIOHN-UHFFFAOYSA-N
rxn:4:204066:223548,Cc1cc(C(=O)N2CCC(N(C)C)CC2)cc(-c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)c1,PFRKEMRVNZVGNU-UHFFFAOYSA-N
rxn:4:204066:227824,Cc1cc(C(=O)N2CCC(N(C)C)CC2)cc(-c2ccc(C3CCC3)cc2)c1,MDEFZXDGUAOAFJ-UHFFFAOYSA-N
rxn:4:212839:224510,CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4ccc(OCc5ccccc5)c(F)c4)ccn23)CC1,HLYLUFWUSOXKCL-UHFFFAOYSA-N
rxn:4:212843:226846,COc1nc(C(F)(F)F)ccc1-c1ccc(N2CCN(C)CC2)c2c1CC[C@@H](N(Cc1ccccc1)Cc1ccccc1)C2,YOEWULYCGGKXAF-MUUNZHRXSA-N
rxn:4:213214:223847,CCCCCC1CCC(c2ccc(-c3cc(C(=O)OC(C)(C)C)cc(N4CCN(CC)CC4)n3)cc2)CC1,VQYGAJQEKDVKDU-UHFFFAOYSA-N
rxn:4:214075:224423,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCC(N5CC(=O)N(c6ccccc6)C5=O)CC4)cc3)cc2)CC1,NKDFUGNYBZOPTB-KWQFAZJVSA-N
rxn:4:214082:223728,CCCCCC1CCC(c2ccc(-c3ccc(CN4CCN(C(C)C)CC4)c(N4CCOCC4)c3)c(F)c2)CC1,PFEYKGUTNODHPS-UHFFFAOYSA-N
rxn:4:214852:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cncc(C(=O)N4CCC(N5CCCC5)CC4)c3)cc2)CC1,WREVXKIFJJVCHK-DIVCQZSQSA-N
rxn:4:220229:223847,CCCCCC1CCC(c2ccc(-c3ccc(Cn4c(=O)c(-c5noc(C)n5)c5n(c4=O)CCCCC5)cc3)cc2)CC1,GEFGVDMZUYMALY-UHFFFAOYSA-N
rxn:4:222367:223846,Cc1cc(-c2cnc(N3CCN(c4ncnc5c4ncn5CC4CCCO4)CC3)nc2)cc(C2CC3CCC2(C)C3(C)C)c1,GZUONTBSTZOODH-UHFFFAOYSA-N
rxn:4:222389:173279,FCCCOc1cc(OC(F)(F)F)ccc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,KJEMHOPJLNZXIF-UHFFFAOYSA-N
rxn:4:222389:173469,CCOC(=O)c1ccc(OCc2ccccc2)c(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1,CUMJAFLGIMDIAM-UHFFFAOYSA-N
rxn:4:222389:183919,CSc1ccc(Oc2ncc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)cc2C(=O)OC(C)(C)C)cc1,OWBNHODHBWHRDF-UHFFFAOYSA-N
rxn:4:223847:220974,CCCCCC1CCC(c2ccc(-c3nc4ncncc4[nH]3)cc2)CC1,PDSQJDLXBKASEC-UHFFFAOYSA-N
rxn:5:180662:227894:229345,COC(=O)C1=Cc2cc(-c3ccno3)cc(-c3cccc(/C=C/C#N)c3)c2OC1,OJIVTIFXKLVKOO-HWKANZROSA-N
rxn:4:173616:222389,Cc1oc2cc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)c(OC(=O)c3ccco3)cc2c1C(=O)OC(C)C,FFVKJDWFRXJMMO-UHFFFAOYSA-N
rxn:4:174496:223952,COc1cccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3)c2)c1,IVGBQQNZXDGJBC-UHFFFAOYSA-N
rxn:4:174554:223892,CCOC(=O)c1c(C)oc2cc(-c3ccc(OCCCN4CCN(C)CC4)cc3)c(OCC)cc12,KBKVQYPSTADHAL-UHFFFAOYSA-N
rxn:4:175939:222616,COc1cc(COC2CCCCO2)ccc1-c1cc(C2CCNCC2)cc(C(C)(C)C)c1,PFMMFUAGSONODN-UHFFFAOYSA-N
rxn:4:175939:223242,COc1cc(COC2CCCCO2)ccc1-c1ccnc(C2CCNC2)c1,OLNZHZBMTNPXIM-UHFFFAOYSA-N
rxn:4:175957:223386,CCc1cc(-c2cc(/C=N/O)ccc2Cl)ccc1-c1ccc(C(=O)OC)cc1,ZFHGPKCFCFLZJP-AFUMVMLFSA-N
rxn:4:200880:224529,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4ccc(COc5ccc(Cl)cc5)cc4)cc3)CC2)CC1,YRNPFCMFKDGLOF-UHFFFAOYSA-N
rxn:4:202161:224390,COc1cc(CN2CCC(N(C)C)CC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,NRVGXVRVSJCRFJ-UHFFFAOYSA-N
rxn:4:202235:222389,Cc1cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)cc(N2CCN(C(=O)OC(C)(C)C)CC2)c1,AFDPUDRTIAQGDK-UHFFFAOYSA-N
rxn:4:202239:223847,CCCCCC1CCC(c2ccc(-c3cccc(C(=O)c4ccc(CN5CCN(C)CC5)cc4)c3)cc2)CC1,GGJAMWHWWVHBMR-UHFFFAOYSA-N
rxn:4:202251:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(C(=O)c4ccccc4CN4CCN(C)CC4)c(F)c3)cc2)CC1,XKZCDLLPVVJNJZ-QVYRIUEQSA-N
rxn:4:202284:225427,CCCCOc1c(C)cc(-c2ccc(OC)c(CN3CCC(N4CCCC4)CC3)c2)cc1C,SXHWQFMAGSLHGP-UHFFFAOYSA-N
rxn:4:202312:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCC(C(=O)N5CCC(F)(F)CC5)CC4)c3)cc2)CC1,MTWPZMKMRRLOLN-FBSWEULCSA-N
rxn:4:202341:226067,CC(C)N1CCN(Cc2cc(-c3ccc(C4=CCCCC4)cc3)cc(C(C)(C)C)c2)CC1,UTGGXPQQDUNACC-UHFFFAOYSA-N
rxn:4:202341:226097,CC(C)N1CCN(Cc2cc(-c3ccc(COCC4CC4)cc3)cc(C(C)(C)C)c2)CC1,VZQNDOJUMRMLLF-UHFFFAOYSA-N
rxn:4:203859:224699,CN(C)C1CCN(Cc2ccc(-c3ccc(Oc4cc(F)cc(F)c4)cc3)cc2)C1,FNECVNMIRAVUBI-UHFFFAOYSA-N
rxn:4:203859:227820,CN(C)C1CCN(Cc2ccc(-c3ccc(C(C)(C)C)cc3)cc2)C1,ZJFAGOMEKLXWGM-UHFFFAOYSA-N
rxn:4:203886:224846,CCC1CCC(c2ccc(-c3ccc(C(=O)N4CCN(C)CC4)c(OC)c3)cc2)CC1,KEFWMXKXWBLCEB-UHFFFAOYSA-N
rxn:4:203961:224331,CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1C(=O)N1CCN(C)CC1,ZLNJQRBOHXSYMZ-UHFFFAOYSA-N
rxn:4:203993:224331,CN(C)C1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CC1,YFRMLUHXOUPCMS-UHFFFAOYSA-N
rxn:4:204091:224062,Cc1ccc(C)c(COc2cccc(-c3ccc(CN4CCC(N(C)C)CC4)cc3C)c2)c1,IIPTUZCIPJSAHX-UHFFFAOYSA-N
rxn:4:207794:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCN(C)CC4)cc4c3OCC4)cc2)CC1,UYSIKGIXZUHLFO-YOCNBXQISA-N
rxn:4:221121:225272,CCOC(=O)C(F)(F)c1ccc(-c2ccc3c(ccn3CC(=O)N3CCN(CC(=O)N4CCN(C)CC4)CC3)c2)cc1,OULLKPGUEBQXGW-UHFFFAOYSA-N
rxn:4:221193:224533,CN1CCN(C(=O)N2CCCC(COc3ncc(-c4ccc(OCc5ccccc5Cl)cc4)cn3)C2)CC1,DKQFRBIWUFCTBQ-UHFFFAOYSA-N
rxn:4:221986:225407,CCN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(-c3ccc(C4CCCCCC4)cc3)cc2)CC1,RQQRKNFRINPQFR-UHFFFAOYSA-N
rxn:4:222389:173481,CC(C)(C)OC(=O)CCCc1ccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)cc1,INIXOBFWPIZGGD-UHFFFAOYSA-N
rxn:4:222389:174011,CCOC(=O)c1cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c(OCC)c(F)c1F,ZRUPZWYBMJZDMU-UHFFFAOYSA-N
rxn:4:222389:174681,O=C(OCC(F)(F)F)c1ccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)cc1,XCTDYTQRBVUCOX-UHFFFAOYSA-N
rxn:4:222389:185400,CC(C)(C)[Si](C)(C)OC1CN(Cc2ccc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)cc2)C1,HRPDZKDBMIAFIZ-UHFFFAOYSA-N
rxn:4:222542:174482,Cc1ccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3ccc(C(F)(F)F)cc3)c2)cc1OCCCN1CCNCC1,WHHPSHWOYJSTTN-UHFFFAOYSA-N
rxn:4:222542:176087,Cc1ccc(-c2ccc(OCC(C)C)c(C(C)(C)C)c2)cc1OCCCN1CCNCC1,VXJXDWNASAHPPO-UHFFFAOYSA-N
rxn:4:223707:221193,CN1CCN(C(=O)N2CCCC(COc3ncc(-c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)cn3)C2)CC1,TTZVICHYLUJQCF-UHFFFAOYSA-N
rxn:5:179407:228064:229317,COc1cc(-c2ccc(F)s2)c(C(C)=O)cc1-c1cnc2c(c1)C(=O)CC2,ZFPBSUVIYCUBES-UHFFFAOYSA-N
rxn:4:173572:224497,CCN1CCN(Cc2ccc(-c3cc(COC(C)(C)C)cc(COC(C)(C)C)c3)cc2)CC1,LGCQRGONXXFUAW-UHFFFAOYSA-N
rxn:4:173580:222542,CCOc1ccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3ccc(C)c(OCCCN4CCNCC4)c3)c2)cc1,SHZPIROAENHRHV-UHFFFAOYSA-N
rxn:4:174403:222538,COC(=O)c1cc(-c2cccc(OC(F)(F)F)c2)c(C)c(-c2cc(C3CCCC3)nc(C3CCNCC3)c2)c1,JCOJASOBYIQQFQ-UHFFFAOYSA-N
rxn:4:174548:222631,CCOC(=O)c1c(C)oc2cc(-c3cc(C4CCNCC4)nc(C(C)(C)C)c3)c(OC(C)=O)cc12,SPTJEUPFTIWCKQ-UHFFFAOYSA-N
rxn:4:175936:223240,CC(=O)c1cc(-c2ccc(C3CCNC3)nc2)ccc1OCC1CCCC1,CUYXXZHFLWDUIH-UHFFFAOYSA-N
rxn:4:175939:223137,COc1cc(COC2CCCCO2)ccc1-c1cncc(C2CCCNC2)c1,UPLCADSPMYOBHZ-UHFFFAOYSA-N
rxn:4:175945:223240,CC(C)c1ccc(OC(=O)c2ccc(-c3ccc(C4CCNC4)nc3)cc2)cc1,IUTKRMCSGQSEMK-UHFFFAOYSA-N
rxn:4:175999:223306,COc1cccc(C(=O)Oc2c(C)cc(-c3ccc4c(c3)CNCC4)cc2C)c1,RTTFYQPDEYBODS-UHFFFAOYSA-N
rxn:4:176010:222389,O=C(Oc1ccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)cc1)C1=C(c2ccccc2)SCCO1,VZEGYYHCQHTMSB-UHFFFAOYSA-N
rxn:4:185201:222616,COc1cc(C2CN(C(=O)OC(C)(C)C)C2)ccc1-c1cc(C2CCNCC2)cc(C(C)(C)C)c1,CTEXAQAOEBSHJI-UHFFFAOYSA-N
rxn:4:200880:223803,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4cccc(OCc5cccc(C(F)(F)F)c5)c4)cc3)CC2)CC1,WQSOAXYSSNHPOP-UHFFFAOYSA-N
rxn:4:200880:224526,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4ccc(COc5ccccc5Cl)cc4)cc3)CC2)CC1,KEZPMFQWEMMBPG-UHFFFAOYSA-N
rxn:4:202161:223549,COc1cc(CN2CCC(N(C)C)CC2)ccc1-c1ccc(COc2c(C(C)C)cccc2C(C)C)cc1,LEOBMOHKPAVVEF-UHFFFAOYSA-N
rxn:4:202228:224061,CCCC1CCC(c2ccc(-c3cc(C(C)C)cc(C(=O)N4CCN(C)CC4)c3OC)c(F)c2)CC1,QRDLLHCIVBFNCK-UHFFFAOYSA-N
rxn:4:202306:224916,CCN1CCN(Cc2cc(-c3ccc(N4CCCC(C)C4)cc3C)cc(C(C)(C)C)c2)CC1,TZQHYXKLFHBNIT-UHFFFAOYSA-N
rxn:4:203858:224848,CCN1CCN(Cc2cccc(-c3ccc([C@H]4CC[C@H](CC)CC4)cc3)c2)CC1,IIQNFELFPNTYPH-HCGLCNNCSA-N
rxn:4:203859:224897,COc1cccc(-c2ccc(-c3ccc(CN4CCC(N(C)C)C4)cc3)cc2)c1,RCZKKJWSORJBKZ-UHFFFAOYSA-N
rxn:4:203862:224966,CN1CCN(CCc2cccc(-c3ccc(OCC4CCOCC4)cc3)c2)CC1,AIDPYDVAHUHQAS-UHFFFAOYSA-N
rxn:4:203890:224331,COc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1C(=O)N1CCCCCC1,KXJMDMPEFURIAL-UHFFFAOYSA-N
rxn:4:203919:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCN(C)CC4)ccc3OC)cc2)CC1,ASAJVOIMNIZVBY-HCGLCNNCSA-N
rxn:4:204066:224053,Cc1cc(C(=O)N2CCC(N(C)C)CC2)cc(-c2cc(C)c(OCc3ccccc3)c(C)c2)c1,ZMAAEDJHPQCGEI-UHFFFAOYSA-N
rxn:4:204090:224058,Cc1c(OCc2ccccc2)ccc(-c2cccc(CC3CCCN(C(C)C)CC3)n2)c1C,PPFKRAXZEXCFLI-UHFFFAOYSA-N
rxn:4:204092:224424,CCCC1CCC(c2ccc(-c3ccc(CN4CCC(N(C)C)CC4)c(C)c3)cc2)CC1,UQFKXSYZRUFVPO-UHFFFAOYSA-N
rxn:4:207037:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCCN(C)CC4)c3)cc2)CC1,YGLSDEBABHBPNJ-DUYHBEBVSA-N
rxn:4:212839:224293,CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4cccc(Oc5ccc([N+](=O)[O-])cc5)c4)ccn23)CC1,QKKYXVCYDKQSLM-UHFFFAOYSA-N
rxn:4:213354:224848,CC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CC5CC(C4)N5C(=O)OC(C)(C)C)nc3)cc2)CC1,XFGVZJHRHJAOFB-GUDPVVBVSA-N
rxn:4:218600:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cnn(CCN4CCN(C(=O)OC(C)(C)C)CC4)c3)cc2)CC1,SUFKOYVMYSYCLS-RQNOJGIXSA-N
rxn:4:221111:224424,CCCC1CCC(c2ccc(-c3cccc(N4CC(C(=O)N5CCN(CCn6ccnc6)CC5)CC4=O)c3)cc2)CC1,MOSNZBYTFFTHNQ-UHFFFAOYSA-N
rxn:4:221193:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cnc(OCC4CCCN(C(=O)N5CCN(C)CC5)C4)nc3)cc2)CC1,DOZPGROSYLAYEG-JFJJZVRQSA-N
rxn:4:222389:174548,CCOC(=O)c1c(C)oc2cc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)c(OC(C)=O)cc12,RICUIBYBTDFGRV-UHFFFAOYSA-N
rxn:4:222389:178326,COC(=O)c1ccc(C2CCCCC2)c(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1,PHUCWDLRHWZVNY-UHFFFAOYSA-N
rxn:4:222623:197965,CCC(C)c1cc(-c2ccc3c(C4=CCC5(CC4)OCCO5)c[nH]c3c2)cc(C2CCNCC2)n1,HWJWXRGAQJCFON-UHFFFAOYSA-N
rxn:4:223666:221193,CN1CCN(C(=O)N2CCCC(COc3ncc(-c4cccc(COc5ccc(OC(F)(F)F)cc5)c4)cn3)C2)CC1,QAIPOIBDHVBOLS-UHFFFAOYSA-N
rxn:5:198120:227033:227521,COC(=O)c1cnc(C)c(-c2ccc(-c3ccc(C4CC4)c(C#N)c3)cn2)c1,MBFPJXMRJTUHTP-UHFFFAOYSA-N
rxn:4:173504:222389,CCCCCOc1ccc(-c2ccc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)cc2)cc1,UXFKYXJOEBDCLA-UHFFFAOYSA-N
rxn:4:173538:222389,Fc1c(OCc2ccccc2)ccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1OCc1ccccc1,SEXMUYOSQUEIGA-UHFFFAOYSA-N
rxn:4:173553:223894,CN1CCN(CCCOc2cccc(-c3cc(C(=O)OC(C)(C)C)cc(C(=O)OC(C)(C)C)c3)c2)CC1,URZQYWLHHWAJLN-UHFFFAOYSA-N
rxn:4:173572:224482,CC(C)(C)OCc1cc(COC(C)(C)C)cc(-c2cccc(OCCCN3CCCC3)c2)c1,JLJWLPNFJGQNCU-UHFFFAOYSA-N
rxn:4:173601:222405,CCCCCCOc1ccc2cc(-c3cccc(C4NC(=O)NC4=O)c3)ccc2c1,QDWFUBPGAGXXHX-UHFFFAOYSA-N
rxn:4:173616:222624,Cc1oc2cc(-c3cc(CC(C)C)nc(C4CCNCC4)c3)c(OC(=O)c3ccco3)cc2c1C(=O)OC(C)C,UEWWZCPAOSOMGG-UHFFFAOYSA-N
rxn:4:174376:222389,COc1cc(C(=O)OC(C)(C)C)cc(OC)c1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,YZSLSZYIFDYTSC-UHFFFAOYSA-N
rxn:4:174416:222389,CCc1ccc(COc2ccc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)cc2OC)cc1,CISDJGBFGSXYAJ-UHFFFAOYSA-N
rxn:4:175939:223369,COc1cc(COC2CCCCO2)ccc1-c1cc(F)c2cn[nH]c2c1,WTVMNBVFTHATIP-UHFFFAOYSA-N
rxn:4:176133:223753,Cc1ccc(-c2cc(OC(C)(C)C)cc(OC(C)(C)C)c2)cc1OCCCN1CCN(C)CC1,WOEUYBMNUSVYRY-UHFFFAOYSA-N
rxn:4:180480:222741,Cc1cc(-c2cc(C3CC3)nc(C3CCCNC3)c2)cc(C)c1OC1CCCCO1,ITVAQWBHJCHSNY-UHFFFAOYSA-N
rxn:4:201150:224848,CC[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)CCN(CC3CCN(C(=O)OC(C)(C)C)CC3)C4)cc2)CC1,DTSHAQITEOZKAF-DUYHBEBVSA-N
rxn:4:202274:224057,Cc1cc(OCc2ccccc2)c(-c2ccc([C@H]3CN(Cc4ccccc4)C[C@@H]3N(C)C)cc2)cc1C,SZKTVSKAPRSFEM-SAIUNTKASA-N
rxn:4:202306:224424,CCCC1CCC(c2ccc(-c3cc(CN4CCN(CC)CC4)cc(C(C)(C)C)c3)cc2)CC1,NWFNIXJTLNTSDG-UHFFFAOYSA-N
rxn:4:203859:224844,CCc1ccc(-c2ccc(-c3ccc(CN4CCC(N(C)C)C4)cc3)cc2)cc1,HABLXEVJJCAWEQ-UHFFFAOYSA-N
rxn:4:203869:224331,CCN1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c(F)c2)CC1,KSCFPEMAHMZTIB-UHFFFAOYSA-N
rxn:4:203902:224839,COc1c(Cl)cc(C(=O)N2CCN(C)CC2)cc1-c1ccc2c(ccc3ccccc32)c1,NIHYWRYZRVDGGB-UHFFFAOYSA-N
rxn:4:203958:224859,CCN1CCN(C(=O)c2cc(C)cc(-c3ccc4c(c3)C(=O)c3ccccc3-4)c2)CC1,CGEMLNBJILCQII-UHFFFAOYSA-N
rxn:4:204003:223847,CCCCCC1CCC(c2ccc(-c3ccc(CN4CCC(N(C)C)CC4)cc3Cl)cc2)CC1,XOGINJHPRXMAIB-UHFFFAOYSA-N
rxn:4:204066:223514,Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc(C)cc(C(=O)N4CCC(N(C)C)CC4)c3)cc2)cc1,VGSGVNUEJREVIX-UHFFFAOYSA-N
rxn:4:204070:224424,CCCC1CCC(c2ccc(-c3cc(C(=O)N4CCC(N(C)C)CC4)ccc3C)cc2)CC1,KTSYAVAHNDNAEG-UHFFFAOYSA-N
rxn:4:204091:227824,Cc1cc(CN2CCC(N(C)C)CC2)ccc1-c1ccc(C2CCC2)cc1,LGXZOYASKGIZRK-UHFFFAOYSA-N
rxn:4:204094:223847,CCCCCC1CCC(c2ccc(-c3cc(C)cc(CN4CCN(C(C)C)CC4)c3)cc2)CC1,KJNAKXWXFICYLU-UHFFFAOYSA-N
rxn:4:204094:224072,COCCCOc1ccc2cc(-c3cc(C)cc(CN4CCN(C(C)C)CC4)c3)ccc2c1,ZQIFHOGMTPUKDM-UHFFFAOYSA-N
rxn:4:204096:224048,CCCOc1ccc(-c2ccc(-c3cccc(C(C)N4CCN(C(C)C)CC4)c3)cc2)cc1,PJEJJLZQQNXUKJ-UHFFFAOYSA-N
rxn:4:206902:224846,CCC1CCC(c2ccc(-c3cccc(CN4CCN(C)CC4)c3)cc2)CC1,TWONJQJCUHKQBB-UHFFFAOYSA-N
rxn:4:207794:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCN(C)CC4)cc4c3OCC4)cc2)CC1,VMIOIIKIFRCCSB-HCGLCNNCSA-N
rxn:4:212839:224295,CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4ccc(Oc5ccccc5[N+](=O)[O-])cc4)ccn23)CC1,LFUGHZPGRPUYML-UHFFFAOYSA-N
rxn:4:212839:224907,CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4ccc(Oc5ccccc5C)cc4)ccn23)CC1,VYHMGPYBMVVNOE-UHFFFAOYSA-N
rxn:4:213978:223847,CCCCCC1CCC(c2ccc(-c3cc(C(=O)OC(C)(C)C)cc(N4CCN(C)CC4)n3)cc2)CC1,AUELZWMLCGHCND-UHFFFAOYSA-N
rxn:4:214058:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cncc(C(=O)N4CCC(N5CCC(OC)CC5)CC4)c3)cc2)CC1,KDOOHMNQRCDVBO-DIVCQZSQSA-N
rxn:4:221121:224875,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5ccc(COc6ccccc6)cc5)ccc43)CC2)CC1,GLBGMZRHACTFAC-UHFFFAOYSA-N
rxn:4:221121:225030,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5ccc(Oc6cccc(F)c6)cc5)ccc43)CC2)CC1,UNSURTNSLUXHNM-UHFFFAOYSA-N
rxn:4:222389:174416,CCc1ccc(COc2ccc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)cc2OC)cc1,CISDJGBFGSXYAJ-UHFFFAOYSA-N
rxn:5:195321:226763:223147,COC(=O)c1c(F)cc(-c2cnc(-c3ccc(C4CNCCO4)cc3)c(SC)c2)cc1F,NPFPGZCDCUHLFU-UHFFFAOYSA-N
rxn:4:173508:222851,CCc1cc(-c2ccc(OCCOC3CCCCO3)c(OC)c2)cc(C2CCNCC2)n1,QPJYQXJJGJACAE-UHFFFAOYSA-N
rxn:4:173572:222891,COc1cc(-c2cc(COC(C)(C)C)cc(COC(C)(C)C)c2)cc(C2CCNCC2)n1,FDICDOGQTZHKKR-UHFFFAOYSA-N
rxn:4:173575:222615,CC(C)Cc1cc(-c2ccc(C(=O)CCCCC3OCC(C)(C)CO3)cc2)cc(C2CCNCC2)c1,NBLJWORQMOIXJV-UHFFFAOYSA-N
rxn:4:173606:222631,CCC(=O)Oc1cc2c(C(=O)OC(C)C)c(C)oc2cc1-c1cc(C2CCNCC2)nc(C(C)(C)C)c1,DUMXPMCOCASSDY-UHFFFAOYSA-N
rxn:4:174271:222389,CCOc1c(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)ccc(OCc2ccccc2)c1F,MYQSOFHGHYHBMD-UHFFFAOYSA-N
rxn:4:174321:222466,COc1cc(-c2cc(C3CCCCC3)nc(C3CCNCC3)c2)c(OC)cc1OCc1ccccc1,AWRCVLVLPAECJT-UHFFFAOYSA-N
rxn:4:174394:222389,COc1cc(C(C)=O)ccc1OCc1ccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)cc1,KRWWXIXAICUTCH-UHFFFAOYSA-N
rxn:4:174403:222615,COC(=O)c1cc(-c2cccc(OC(F)(F)F)c2)c(C)c(-c2cc(CC(C)C)cc(C3CCNCC3)c2)c1,MGCLLAWTLGFITQ-UHFFFAOYSA-N
rxn:4:174495:223787,COc1ccccc1-c1cc(C(=O)OC(C)(C)C)cc(-c2ccc(OCCCN3CCN(C)CC3)c(F)c2)c1,BQKWWBXWZCKODF-UHFFFAOYSA-N
rxn:4:174517:224659,CCCCCC1CCC(c2ccc(-c3cccc(C(=O)N4CCN(C)CC4)c3)cc2)CC1,DRSVYRXCVBWNRL-UHFFFAOYSA-N
rxn:4:175085:223280,Cc1cc(OCC(F)(F)C(F)F)ccc1-c1cnc(C2CCNC2)nc1,YBDBCIQBMNNVQR-UHFFFAOYSA-N
rxn:4:175939:222986,COc1cc(COC2CCCCO2)ccc1-c1cc(C)nc(C2CCCNC2)c1,UFFRIPFCTAEZEZ-UHFFFAOYSA-N
rxn:4:175939:223217,COc1cc(COC2CCCCO2)ccc1-c1ccc2c(=O)[nH]ccc2c1,JNDQKHAHNLSQLF-UHFFFAOYSA-N
rxn:4:175958:222629,COc1cc(C=Cc2ccc(-c3cc(C4CCCNC4)nc(C(C)(C)C)c3)cc2)cc(OC)c1,PZBOAQTVSQNWEN-UHFFFAOYSA-N
rxn:4:176006:223241,Fc1c(OCc2ccccc2)ccc(-c2cncc(C3CCNC3)c2)c1C1OCCO1,HZLVSUSNJOWLDB-UHFFFAOYSA-N
rxn:4:200880:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CC(=O)N4CCC(N5CCC(OC)CC5)CC4)cc3)cc2)CC1,KOFLYWJWMJBIRI-UNWRIRMBSA-N
rxn:4:200880:224434,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4ccc(COCc5ccccc5)cc4)cc3)CC2)CC1,MRNXRPJDWSTUBP-UHFFFAOYSA-N
rxn:4:202161:224846,CCC1CCC(c2ccc(-c3ccc(CN4CCC(N(C)C)CC4)cc3OC)cc2)CC1,HNSUOJLUNHUCJV-UHFFFAOYSA-N
rxn:4:202284:224424,CCCC1CCC(c2ccc(-c3ccc(OC)c(CN4CCC(N5CCCC5)CC4)c3)cc2)CC1,MSLQUTQXGIRGAH-UHFFFAOYSA-N
rxn:4:203859:224344,CN(C)C1CCN(Cc2ccc(-c3ccc(-c4ccccc4C(F)(F)F)nc3)cc2)C1,VSTDFRHNOQFEPZ-UHFFFAOYSA-N
rxn:4:203859:224470,COCCOc1ccc2cc(-c3ccc(CN4CCC(N(C)C)C4)cc3)ccc2c1,BVNCOBNBSOKLQZ-UHFFFAOYSA-N
rxn:4:203859:224870,CN(C)C1CCN(Cc2ccc(-c3cccc(OCc4ccccc4)c3)cc2)C1,YWLKSGBQFQWBAB-UHFFFAOYSA-N
rxn:4:203920:224692,COc1c(CN2CCN(C)CC2)cccc1-c1ccc(-c2cccc([N+](=O)[O-])c2)cc1,OBJWVWGZBYKHJY-UHFFFAOYSA-N
rxn:4:203934:224837,COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1ccc2cc3ccccc3cc2c1,PMMAYYAWFJZNPG-UHFFFAOYSA-N
rxn:4:203934:224848,CC[C@H]1CC[C@H](c2ccc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OC)cc2)CC1,DIJKWESGLMRVNZ-MEMLXQNLSA-N
rxn:4:204065:224700,Cc1cc(C(=O)N2CCC(N(C)C)CC2)ccc1-c1ccc(Oc2ccc(Cl)cc2F)cc1,HELSGXNPRJGKEI-UHFFFAOYSA-N
rxn:4:212843:226054,CN1CCN(c2ccc(-c3cnc(C(F)(F)C(F)(F)F)nc3)c3c2C[C@H](N(Cc2ccccc2)Cc2ccccc2)CC3)CC1,UYYHUAYPVQGOIW-MUUNZHRXSA-N
rxn:4:213126:224848,CC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)cn3)cc2)CC1,JLMVKGHNWWFXKP-HCGLCNNCSA-N
rxn:4:213130:224848,CC[C@H]1CC[C@H](c2ccc(-c3cncc(CN4CCN(C(=O)OC(C)(C)C)CC4)c3)cc2)CC1,UQXIPHJIMKGRKX-HCGLCNNCSA-N
rxn:4:222389:174495,COc1ccccc1-c1cc(C(=O)OC(C)(C)C)cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1,QDJMOOFLDMDWFB-UHFFFAOYSA-N
rxn:4:222389:176116,CC(C)(C)OC(=O)c1cc(-c2ccc(F)cc2)cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1,UGNXVYUIGAWPCH-UHFFFAOYSA-N
rxn:4:222622:174570,CCCCCCC1CC(=O)c2cc(-c3cc(C(C)CC)nc(C4CCCNC4)c3)ccc2O1,AGBZMLUESGOAMZ-UHFFFAOYSA-N
rxn:4:223847:221013,CCCCCC1CCC(c2ccc(-c3cnc4nc(Cl)[nH]c4n3)cc2)CC1,LQLFHWZLTFVXMY-UHFFFAOYSA-N
rxn:5:195435:228715:227868,CC(=O)c1cc(-c2ccc3c(c2)OCCC3)cc(-c2ccc(C#N)nc2C)n1,LSHQSGCYVAWXLY-UHFFFAOYSA-N
rxn:4:174482:223892,CN1CCN(CCCOc2ccc(-c3cc(C(=O)OC(C)(C)C)cc(-c4ccc(C(F)(F)F)cc4)c3)cc2)CC1,QCJJCGWFQLAEJO-UHFFFAOYSA-N
rxn:4:174496:223787,COc1cccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3ccc(OCCCN4CCN(C)CC4)c(F)c3)c2)c1,NYEYFEMDKNHMDE-UHFFFAOYSA-N
rxn:4:174517:224126,CCCCCC1CCC(c2ccc(-c3cccc(C(C)N4CCN(CC)CC4)c3)cc2)CC1,HYJUAQOGWOEWII-UHFFFAOYSA-N
rxn:4:175616:222630,COc1cc(OCc2ccccc2)c(F)cc1-c1cc(C2CCC2)nc(C2CCNCC2)c1,LOALGLBIVRUCAT-UHFFFAOYSA-N
rxn:4:175939:222628,COc1cc(COC2CCCCO2)ccc1-c1cc(C2CCC2)nc(C2CCCNC2)c1,BONWGYVIVWLUFJ-UHFFFAOYSA-N
rxn:4:175973:223277,Fc1ccc(OCCC2CCCCC2)cc1-c1cncc(-c2ncc[nH]2)c1,YCZITYINXLJMTJ-UHFFFAOYSA-N
rxn:4:178170:222389,O=C(Oc1cccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1)C1CCCCC1,WVZCXSNCEHUZCY-UHFFFAOYSA-N
rxn:4:180510:222852,CCC1CCC(c2ccc(-c3cccc(CN4CCC(O)CC4)c3)cc2)CC1,LVHSGWKQQFNYNW-UHFFFAOYSA-N
rxn:4:200884:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CC5(CCN(C(=O)OC(C)(C)C)CC5)C4)cc3)cc2)CC1,MSZUYJUAWOTKJK-KWQFAZJVSA-N
rxn:4:201894:223847,CCCCCC1CCC(c2ccc(-c3cccc(CCC(=O)N4CCN(C)CC4)c3)cc2)CC1,AZTPQXBVFMSBSJ-UHFFFAOYSA-N
rxn:4:201957:224034,CCCCc1ccc(-c2ccc(-c3cc(C(=O)N4CCN(CC)CC4)ccc3OC)cc2)cc1,GLMIQAKDQHXLGB-UHFFFAOYSA-N
rxn:4:201987:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCN(CC)CC4)c3OC)cc2)CC1,GFXWYZCKPIITBX-DIVCQZSQSA-N
rxn:4:202341:225430,CCCCOc1cc(C)c(-c2cc(CN3CCN(C(C)C)CC3)cc(C(C)(C)C)c2)c(C)c1,OONNDQSHXJFUCN-UHFFFAOYSA-N
rxn:4:203859:224702,Cc1c(-c2ccc(CN3CCC(N(C)C)C3)cc2)cc(F)c(OC2CCCC2)c1F,HDTSUXKBPHBFPU-UHFFFAOYSA-N
rxn:4:203859:224860,CCCOc1ccc2cc(-c3ccc(CN4CCC(N(C)C)C4)cc3)ccc2c1,GLGHFUUFZVDRSR-UHFFFAOYSA-N
rxn:4:203859:224909,Cc1cccc(Oc2ccc(-c3ccc(CN4CCC(N(C)C)C4)cc3)cc2)c1,RWSXWPMIPKGZMQ-UHFFFAOYSA-N
rxn:4:203859:224966,CN(C)C1CCN(Cc2ccc(-c3ccc(OCC4CCOCC4)cc3)cc2)C1,WDMIBYIVYXPBQL-UHFFFAOYSA-N
rxn:4:203862:224877,CN1CCN(CCc2cccc(-c3ccc(COC4CCCCC4)cc3)c2)CC1,XIMCHPUNFMZLKN-UHFFFAOYSA-N
rxn:4:203919:225407,COc1ccc(CN2CCN(C)CC2)cc1-c1ccc(C2CCCCCC2)cc1,DYWXPTSTZNTCHM-UHFFFAOYSA-N
rxn:4:204063:224390,Cc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,ONDPYYKJXSVRRA-UHFFFAOYSA-N
rxn:4:204092:224331,Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1CN1CCC(N(C)C)CC1,SQBVGOPIPKHFTH-UHFFFAOYSA-N
rxn:4:206903:224056,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(C)CC4)cc3)c(F)c2)CC1,LOBURCORSHLCBD-AFARHQOCSA-N
rxn:4:207794:223847,CCCCCC1CCC(c2ccc(-c3cc(CN4CCN(C)CC4)cc4c3OCC4)cc2)CC1,UYSIKGIXZUHLFO-UHFFFAOYSA-N
rxn:4:214078:224052,CCCc1ccc(-c2ccc(-c3ccc(CN4CCN(CC)CC4)c(N4CCCCC4)c3)c(F)c2)cc1,OJNQGXBETOKWMO-UHFFFAOYSA-N
rxn:4:221110:223726,CCCCC[C@H]1CC[C@H](c2ccc(-c3cnc(N4CCC(OCC#CCN5CCN(C)CC5)CC4)nc3)c(F)c2)CC1,MRMXHADSLGQLMD-OGESRWMOSA-N
rxn:4:221121:223964,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5ccc(Oc6ccc(C(F)(F)F)cc6)cc5)ccc43)CC2)CC1,CTECVWGKHCSVMB-UHFFFAOYSA-N
rxn:4:222622:174376,CCC(C)c1cc(-c2c(OC)cc(C(=O)OC(C)(C)C)cc2OC)cc(C2CCCNC2)n1,MFNGCEDFHPKENG-UHFFFAOYSA-N
rxn:5:198120:226839:228717,Cc1nn(C2CC2)cc1-c1ccc(-c2cc(C(F)(F)F)ncc2C#N)cn1,XRCQOCNKRATXGR-UHFFFAOYSA-N
rxn:4:174498:223892,COc1cccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3ccc(OCCCN4CCN(C)CC4)cc3)c2)c1F,HNBXZFHRAGUPNQ-UHFFFAOYSA-N
rxn:4:175939:222855,COc1cc(-c2ccc(COC3CCCCO3)cc2OC)cc(C2CCCNC2)c1,FSQRHFDWOOTVEB-UHFFFAOYSA-N
rxn:4:175939:222980,COc1cc(COC2CCCCO2)ccc1-c1ccc(CN2CCNCC2)cc1,TVCBPENDHCKKDY-UHFFFAOYSA-N
rxn:4:175985:223407,COC(=O)c1ccc(-c2cnc3cc[nH]c3c2)cc1OC1CCCCC1,SNYDRHQZBGEAAD-UHFFFAOYSA-N
rxn:4:176006:222389,Fc1c(OCc2ccccc2)ccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1C1OCCO1,CWWAJMDCWTWQBX-UHFFFAOYSA-N
rxn:4:176077:222389,Clc1cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)ccc1-c1ccc(OCc2ccccc2)cc1,WYAYXRGEEOGMMJ-UHFFFAOYSA-N
rxn:4:176111:222542,Cc1ccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3cccc(Cl)c3)c2)cc1OCCCN1CCNCC1,FFRMUSUZMHDWRF-UHFFFAOYSA-N
rxn:4:178222:224659,CN1CCN(C(=O)c2cccc(-c3ccc(COC4CCCCC4)cc3)c2)CC1,BBNBZNKUKOEZBM-UHFFFAOYSA-N
rxn:4:200756:224846,CCC1CCC(c2ccc(-c3ccc(CC(=O)N4CC(N5CCC(OC)CC5)C4)cc3)cc2)CC1,KFHAWGDHRWHRKQ-UHFFFAOYSA-N
rxn:4:200816:224846,CCC1CCC(c2ccc(-c3ccc(CN4CCN(C(=O)OC(C)(C)C)[C@H](C)C4)cc3)cc2)CC1,AFCKCEBJFXDULW-LPXOAACNSA-N
rxn:4:201150:224664,CN1CCN(Cc2cc(F)cc(-c3ccc4c(c3)CCN(CC3CCN(C(=O)OC(C)(C)C)CC3)C4)c2)CC1,NMEKVDHGQSEEDB-UHFFFAOYSA-N
rxn:4:201588:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cccc(N(C)CCN(C)C)c3)cc2)CC1,YFVMAOXHXVSNCJ-YHBQERECSA-N
rxn:4:201843:222855,COc1cc(-c2cc([N+](=O)[O-])cc(F)c2OCC2CCN(C)CC2)cc(C2CCCNC2)c1,VYTIOXCFRUPSEL-UHFFFAOYSA-N
rxn:4:201957:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cc(C(=O)N4CCN(CC)CC4)ccc3OC)cc2)CC1,RSIRILNVNMJTMX-SOAUALDESA-N
rxn:4:202125:223726,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(C4(C(=O)N5CCN(CC)CC5)CC4)cc3)c(F)c2)CC1,JORGGGPATFMEJY-DIVCQZSQSA-N
rxn:4:202274:224454,Cc1ccccc1COc1ccc(-c2ccc([C@H]3CN(Cc4ccccc4)C[C@@H]3N(C)C)cc2)cc1,MCHFHNCKGSFPPM-SAIUNTKASA-N
rxn:4:203855:224848,CC[C@H]1CC[C@H](c2ccc(-c3ccc(CN(C)C)c(N4CCCC4)c3)cc2)CC1,CEMFBKCIOQULAS-HZCBDIJESA-N
rxn:4:203859:224441,CCOc1ccc(-c2ccc(-c3ccc(CN4CCC(N(C)C)C4)cc3)cc2)cc1,UKWFUJVIGNXWRM-UHFFFAOYSA-N
rxn:4:203859:224460,CN(C)C1CCN(Cc2ccc(-c3cc(C4CC4)cc(N4CCCCC4)c3)cc2)C1,ZRLRGVWAPMRSPM-UHFFFAOYSA-N
rxn:4:203859:224875,CN(C)C1CCN(Cc2ccc(-c3ccc(COc4ccccc4)cc3)cc2)C1,ICTPPDSVINCHIB-UHFFFAOYSA-N
rxn:4:203898:224423,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(C(=O)N4CCN(C)CC4)cc3OC)cc2)CC1,SYUOWYHEOBECML-HZCBDIJESA-N
rxn:4:204065:224054,Cc1cc(C(=O)N2CCC(N(C)C)CC2)ccc1-c1ccc(-c2ccc(OC(C)C)cc2)cc1,OITJRNQQPCSPQO-UHFFFAOYSA-N
rxn:4:204091:224422,CCCc1ccc(-c2ccc(-c3ccc(CN4CCC(N(C)C)CC4)cc3C)cc2)cc1,DIMNISSNADAJHY-UHFFFAOYSA-N
rxn:4:206903:224423,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(C)CC4)cc3)cc2)CC1,ZNRJAOOHMDQUAS-HCGLCNNCSA-N
rxn:4:213091:223497,CC(c1ccc(-c2ccc(CN3CCC(COc4cnccn4)CC3)cc2)cc1)N1CCC(O[Si](C)(C)C(C)(C)C)CC1,VMODIAHTMBPXAZ-UHFFFAOYSA-N
rxn:4:213265:223728,CCCCCC1CCC(c2ccc(-c3ccc(C(=O)N4CCC(N5CCC(Oc6nccs6)CC5)CC4)o3)c(F)c2)CC1,DMKUTEQUUUMBAM-UHFFFAOYSA-N
rxn:4:214862:224424,CCCC1CCC(c2ccc(-c3cncc(C(=O)N4CCCN(C5CCSC5)CC4)c3)cc2)CC1,YNENPKVCNZVUEA-UHFFFAOYSA-N
rxn:4:218698:224848,CC[C@H]1CC[C@H](c2ccc(-c3ccc(N4CC(C(=O)N5CCN(CCc6ccncc6)CC5)CC4=O)cc3)cc2)CC1,XZOKXRNYOGOXCW-SNOFGSQBSA-N
rxn:4:218971:223728,CCCCCC1CCC(c2ccc(-c3cnc(OCC4CCN(C(=O)c5sc(C)nc5C)CC4)nc3)c(F)c2)CC1,ZPQVUJXORTXPJW-UHFFFAOYSA-N
rxn:4:221121:226067,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5ccc(C6=CCCCC6)cc5)ccc43)CC2)CC1,LIVROKHCVYDQFJ-UHFFFAOYSA-N
rxn:4:222389:174571,CC(C)(C)OC(=O)COc1ccc2cc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)ccc2c1,QGSRNDHMTHLSFO-UHFFFAOYSA-N
rxn:4:222622:199642,CCC(C)c1cc(-c2ccc(OCCCN3CCN(CC)CC3)c(Cl)c2)cc(C2CCCNC2)n1,MTINQIPATHIFTE-UHFFFAOYSA-N
rxn:4:224061:202122,CCCC1CCC(c2ccc(-c3ccc(C(=O)N4CCC(N(C)C)CC4)cc3OC)c(F)c2)CC1,WPSZGMLSOGLYLU-UHFFFAOYSA-N
rxn:4:224061:202274,CCCC1CCC(c2ccc(-c3ccc([C@H]4CN(Cc5ccccc5)C[C@@H]4N(C)C)cc3)c(F)c2)CC1,ZZOUVHQGPNBKKD-QJPLKFJVSA-N
rxn:4:224061:202978,CCCC1CCC(c2ccc(-c3cnc(C=C[CH+]C(=O)[O-])nc3)c(F)c2)CC1,CUMPMZGUHMKIRP-UHFFFAOYSA-N
rxn:5:180662:229221:229345,COC(=O)C1=Cc2cc(-c3ccno3)cc(-c3sc(C)cc3C)c2OC1,OFYMLZQTGMDEEW-UHFFFAOYSA-N
rxn:4:173429:222730,CCCCCCCc1ccc(-c2cc(CCC)nc(C3CCNCC3)c2)cc1,OUMJYQNCQKCBNY-UHFFFAOYSA-N
rxn:4:173539:222389,O=C(COC(=O)c1ccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)cc1)c1ccc(-c2ccccc2)cc1,OMZUZPHMBDWQLL-UHFFFAOYSA-N
rxn:4:173572:222541,CC(C)(C)OCc1cc(COC(C)(C)C)cc(-c2ccc(C(=O)NCCN3CCCCC3)cc2)c1,RVEYBNWQMZVFHY-UHFFFAOYSA-N
rxn:4:173580:224127,CCOc1ccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3ccc(C(C)N4CCN(CC)CC4)cc3)c2)cc1,USQUMFQTAKOXMS-UHFFFAOYSA-N
rxn:4:174432:222389,CC(C)Oc1ccc(C(=O)OC(C)(C)C)cc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,DIYQSGVTFNNTNY-UHFFFAOYSA-N
rxn:4:175978:223242,CC(C)c1ccccc1OCc1ccc(-c2ccnc(C3CCNC3)c2)cc1,BLOTZEIQHXYIAY-UHFFFAOYSA-N
rxn:4:176116:223753,Cc1ccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3ccc(F)cc3)c2)cc1OCCCN1CCN(C)CC1,PPOQDGOYKZFSBC-UHFFFAOYSA-N
rxn:4:176162:223892,Cc1cccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3ccc(OCCCN4CCN(C)CC4)cc3)c2)c1,WWOPUCSQVZKIHG-UHFFFAOYSA-N
rxn:4:202092:223743,Cc1ccc(-c2ccc(CCN3CCC(N(C)C)CC3)cc2)cc1OCCCN1CCC(C)CC1,YLCVEFBMLDTBRN-UHFFFAOYSA-N
rxn:4:202274:224443,Cc1cc(OCc2ccccc2)ccc1-c1ccc([C@H]2CN(Cc3ccccc3)C[C@@H]2N(C)C)cc1,VGERHWGLFWJLCD-SAIUNTKASA-N
rxn:4:202306:225090,CCOCc1cc(OC)c(-c2cc(CN3CCN(CC)CC3)cc(C(C)(C)C)c2)c(OC)c1,KVEDHYVMKMTWBU-UHFFFAOYSA-N
rxn:4:203855:224331,CN(C)Cc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1N1CCCC1,SOACZNLMGDPDNB-UHFFFAOYSA-N
rxn:4:203858:224331,CCN1CCN(Cc2cccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c2)CC1,SZVGCZDDRVMZKA-UHFFFAOYSA-N
rxn:4:203858:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCN(CC)CC4)c3)cc2)CC1,XDSXUMNXDXHUKP-ALOJWSFFSA-N
rxn:4:203859:224457,Cc1ccccc1COc1ccccc1-c1ccc(CN2CCC(N(C)C)C2)cc1,NJVKVXWNBXJICE-UHFFFAOYSA-N
rxn:4:203859:224854,Cc1cc(-c2ccccc2)cc(C)c1-c1ccc(CN2CCC(N(C)C)C2)cc1,NBBZTXWGNSAGJG-UHFFFAOYSA-N
rxn:4:203862:224022,CN1CCN(CCc2cccc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2)CC1,DFSBGCKSSDIWME-UHFFFAOYSA-N
rxn:4:203955:224848,CC[C@H]1CC[C@H](c2ccc(-c3cccc(C(=O)N4CCC(N(C)C)CC4)c3)cc2)CC1,WYQBXCQNRCGLOY-HZCBDIJESA-N
rxn:4:203965:224699,CN(C)C1CCN(C(=O)c2ccc(-c3ccc(Oc4cc(F)cc(F)c4)cc3)c(Cl)c2)CC1,CQGLGMBCGRDZGR-UHFFFAOYSA-N
rxn:4:203993:227832,Cc1cc(C2CC2)ccc1-c1ccc(CN2CCC(N(C)C)CC2)cc1,BFOHRBMMTKICGV-UHFFFAOYSA-N
rxn:4:204090:224424,CCCC1CCC(c2ccc(-c3cccc(CC4CCCN(C(C)C)CC4)n3)cc2)CC1,FLSAVIKARAXYJW-UHFFFAOYSA-N
rxn:4:206903:224424,CCCC1CCC(c2ccc(-c3ccc(CN4CCN(C)CC4)cc3)cc2)CC1,ZNRJAOOHMDQUAS-UHFFFAOYSA-N
rxn:4:213214:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cc(C(=O)OC(C)(C)C)cc(N4CCN(CC)CC4)n3)cc2)CC1,VQYGAJQEKDVKDU-DIVCQZSQSA-N
rxn:4:221121:224217,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5ccc(OCc6ccccc6)c(F)c5F)ccc43)CC2)CC1,QUNAWYSYUFMGPE-UHFFFAOYSA-N
rxn:4:221121:224600,Cc1ccc(-c2cc(F)c(-c3ccc4c(ccn4CC(=O)N4CCN(CC(=O)N5CCN(C)CC5)CC4)c3)cc2F)cc1,PGIMKSYNQAJGDW-UHFFFAOYSA-N
rxn:4:221121:226195,Cc1cccc(-c2csc(-c3ccc4c(ccn4CC(=O)N4CCN(CC(=O)N5CCN(C)CC5)CC4)c3)c2)c1,XRAYKQZNNABIMS-UHFFFAOYSA-N
rxn:4:221401:223847,CCCCCC1CCC(c2ccc(-c3cccc(CN4CCN(c5nccc(N(C)C)n5)CC4)c3)cc2)CC1,KSRUCILUAAFIPV-UHFFFAOYSA-N
rxn:4:222389:173373,CCCCCCOc1cccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1,JHGJNRPAEXHJIH-UHFFFAOYSA-N
rxn:4:222389:174000,Cc1cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)ccc1OCCCC(F)(F)F,YEULLOSGSFUKFN-UHFFFAOYSA-N
rxn:4:222389:184998,CCOC(=O)c1c(-c2cccc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)c2)noc1C(C)C,BNHGUKNALMEYOD-UHFFFAOYSA-N
rxn:5:180662:229345:227952,COC(=O)C1=Cc2cc(-c3cc(C)c(C#N)cc3C)cc(-c3ccno3)c2OC1,TYZQAPVZIKYFGU-UHFFFAOYSA-N
rxn:4:173600:222631,CCOC(=O)c1c(C)oc2cc(-c3cc(C4CCNCC4)nc(C(C)(C)C)c3)c(OC(=O)CC)cc12,SEGGNJWEBUKWKQ-UHFFFAOYSA-N
rxn:4:173871:222740,COc1cc(OCC(F)(F)C(F)F)ccc1-c1cc(C(C)C)nc(C2CCCNC2)c1,GLVMIIMQZNGLLL-UHFFFAOYSA-N
rxn:4:174084:222389,CCCCCCc1cccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1,HVKUCLREQICBTG-UHFFFAOYSA-N
rxn:4:174265:222389,CCOc1cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)ccc1OCc1ccccc1,MDUNPOBCRDPBLL-UHFFFAOYSA-N
rxn:4:174404:223892,COC(=O)c1cc(-c2ccc(OCCCN3CCN(C)CC3)cc2)c(C)c(-c2ccc(OC(F)(F)F)cc2)c1,IDLOBODDQXIXGX-UHFFFAOYSA-N
rxn:4:175958:222616,COc1cc(C=Cc2ccc(-c3cc(C4CCNCC4)cc(C(C)(C)C)c3)cc2)cc(OC)c1,FSNLOQKHUDMMSS-UHFFFAOYSA-N
rxn:4:176049:223293,CC(F)(F)c1ccc(-c2cnc(-c3ncc[nH]3)nc2)cc1OCC1CCOCC1,RRASIGGXJZXXGA-UHFFFAOYSA-N
rxn:4:176163:224179,Cc1ccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3ccc(OCCN4CCN(C)CC4)cc3)c2)cc1,UWCSZTPVGUWDSZ-UHFFFAOYSA-N
rxn:4:185199:223847,CCCCCC1CCC(c2ccc(-c3cc(CN4CCC(OC)CC4)cc(C(=O)OC)c3)cc2)CC1,ZJFCMSSKIQSORR-UHFFFAOYSA-N
rxn:4:200784:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(CC)CC4)c(Oc4ccccc4)c3)cc2)CC1,ZUGVGTYIUVBEHT-OGESRWMOSA-N
rxn:4:202092:224062,Cc1ccc(C)c(COc2cccc(-c3ccc(CCN4CCC(N(C)C)CC4)cc3)c2)c1,QMQKKMYPYVVJRN-UHFFFAOYSA-N
rxn:4:202161:222434,COc1cc(CN2CCC(N(C)C)CC2)ccc1-c1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1,PHYLHTOTXRDAGT-UHFFFAOYSA-N
rxn:4:202161:224853,COc1cc(CN2CCC(N(C)C)CC2)ccc1-c1ccc(C2CCC(C)(C)CC2)cc1,FZLVNDBYWBEACQ-UHFFFAOYSA-N
rxn:4:202240:223847,CCCCCC1CCC(c2ccc(-c3ccc(C(=O)c4ccc(CN5CCN(C)CC5)cc4)cc3)cc2)CC1,MTZOVKOWNGEKGM-UHFFFAOYSA-N
rxn:4:202284:224570,COc1ccc(-c2ccc(C(C)N3CCN(C)CC3)cc2)cc1CN1CCC(N2CCCC2)CC1,WOSMNEYYRPTYAN-UHFFFAOYSA-N
rxn:4:203859:224544,CN(C)C1CCN(Cc2ccc(-c3cccc(OCc4ccccc4Cl)c3)cc2)C1,TXTAWXFSHRVYBI-UHFFFAOYSA-N
rxn:4:203959:224331,CCN1CCN(C(=O)c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2C)CC1,XCMASMLJJFUGCK-UHFFFAOYSA-N
rxn:4:204029:224014,CC1CN(S(C)(=O)=O)CCN1Cc1ccc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2Cl)cc1,ABVAYMXEJGXBEY-UHFFFAOYSA-N
rxn:4:204052:224001,COc1c(-c2cnc(-c3ccc(C(F)(F)F)cc3)c(Cl)c2)cccc1N1CCN(C(C)C)CC1,BFFFMLSBTVXQGD-UHFFFAOYSA-N
rxn:4:204070:224708,Cc1ccc(C(=O)N2CCC(N(C)C)CC2)cc1-c1ccc2cc(OC(F)(F)F)ccc2c1,JJEUKMACBMJUJK-UHFFFAOYSA-N
rxn:4:204094:224424,CCCC1CCC(c2ccc(-c3cc(C)cc(CN4CCN(C(C)C)CC4)c3)cc2)CC1,FSZWZAOGKJETLM-UHFFFAOYSA-N
rxn:4:204140:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCN(C)CC4)cc(C(C)(C)C)c3)cc2)CC1,KKMNJUOACONDLA-DUYHBEBVSA-N
rxn:4:206901:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCCN(C)CC4)o3)cc2)CC1,HJWOUAHKOFALJE-RQNOJGIXSA-N
rxn:4:206904:224457,Cc1ccccc1COc1ccccc1-c1ccc(N2CCC(N(C)C)C2)cc1,FTLBDYLCDDPSSL-UHFFFAOYSA-N
rxn:4:206923:224454,Cc1ccccc1COc1ccc(-c2ccc(Cl)c(CN3CCN(C)CC3)c2)cc1,IZNKREKGULXSRR-UHFFFAOYSA-N
rxn:4:207014:224853,Cc1cc(C(=O)N2CCN(C)CC2)cc(-c2ccc(C3CCC(C)(C)CC3)cc2)c1,SXJXDTNZVDESTM-UHFFFAOYSA-N
rxn:4:207039:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cccc(C(C)N4CCN(C)CC4)c3)cc2)CC1,DRFPXDKTBPBTLP-MEELFCDTSA-N
rxn:4:212843:227712,CN1CCN(c2ccc(-c3ccc(OC(F)F)c(F)c3)c3c2C[C@H](N(Cc2ccccc2)Cc2ccccc2)CC3)CC1,BIIHNYJGCPLYIB-GDLZYMKVSA-N
rxn:4:221121:223966,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5ccc(-c6ccc(OC(F)(F)F)cc6)cc5)ccc43)CC2)CC1,ZIXJCLLBDQZSMK-UHFFFAOYSA-N
rxn:4:221121:225273,CCCOc1cc(C(F)(F)F)ccc1-c1ccc2c(ccn2CC(=O)N2CCN(CC(=O)N3CCN(C)CC3)CC2)c1,JYHNDJANNLHABF-UHFFFAOYSA-N
rxn:4:222389:174488,CCOC(=O)C(=CC1CCCCC1)c1ccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)cc1,XORJOMNHOQFGJU-UHFFFAOYSA-N
rxn:4:224423:206864,CCC[C@H]1CC[C@H](c2ccc(-c3cccc(C(=O)N4CCN(C)CC4)c3Cl)cc2)CC1,SRADAHPWXZAWLJ-MEMLXQNLSA-N
rxn:4:224423:206916,CCC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCN(C)CC4)ccc3Cl)cc2)CC1,RUXCCBDCZFRMAU-AFARHQOCSA-N
rxn:4:224423:207037,CCC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCCN(C)CC4)c3)cc2)CC1,HFAUNSJYPVJGEU-ALOJWSFFSA-N
rxn:5:180662:229098:229345,COC(=O)C1=Cc2cc(-c3ccno3)cc(-c3cnc(F)cc3C)c2OC1,GRDSDDSPJAGDGV-UHFFFAOYSA-N
rxn:4:173464:222389,Cc1cc(OCC(=O)OCc2ccccc2)cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1,VDEQMFITMPLECJ-UHFFFAOYSA-N
rxn:4:173505:222389,CCCCc1ccc(OCc2ccc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)cc2)cc1,ZYRQIBIMYYCTGP-UHFFFAOYSA-N
rxn:4:173580:222621,CCOc1ccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3cc(CC(C)C)nc(C4CCCNC4)c3)c2)cc1,MCBHKDBHRFPPMS-UHFFFAOYSA-N
rxn:4:173675:222630,Cc1oc2cc(-c3cc(C4CCC4)nc(C4CCNCC4)c3)c(OC(=O)C(C)(C)C)cc2c1C(=O)OC(C)C,RWCJUXXFHKGNEL-UHFFFAOYSA-N
rxn:4:175735:222628,COc1cc(C(=O)OC(C)(C)C)c(F)cc1-c1cc(C2CCC2)nc(C2CCCNC2)c1,CKCZCVGIVRHBND-UHFFFAOYSA-N
rxn:4:175983:223280,CC(C)COc1ccc(-c2ccc(-c3cnc(C4CCNC4)nc3)cc2)cc1,HEIAWDRADZPDQV-UHFFFAOYSA-N
rxn:4:178344:223753,CCCC1CCC(c2ccc(-c3ccc(C)c(OCCCN4CCN(C)CC4)c3)cc2)OC1,WJRRLSUZAGMBEJ-UHFFFAOYSA-N
rxn:4:183651:222389,CCCCCCOc1ncc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)cc1C,WKWFZQOIVSYQJE-UHFFFAOYSA-N
rxn:4:184029:222615,CC(C)Cc1cc(-c2cccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)c2F)cc(C2CCNCC2)c1,WDGFHDFMZRRBJH-UHFFFAOYSA-N
rxn:4:200811:224424,CCCC1CCC(c2ccc(-c3cc(C(C)(C)C)ccc3OCC(=O)N3CCN(C)CC3)cc2)CC1,QCOGGRRZAFAQBW-UHFFFAOYSA-N
rxn:4:201445:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cncc(CN(C)CCC)c3)cc2)CC1,GQMZABICFLWXSO-AFARHQOCSA-N
rxn:4:202092:224057,Cc1cc(OCc2ccccc2)c(-c2ccc(CCN3CCC(N(C)C)CC3)cc2)cc1C,PJPNLDKGTZFULI-UHFFFAOYSA-N
rxn:4:202122:224054,COc1cc(C(=O)N2CCC(N(C)C)CC2)ccc1-c1ccc(-c2ccc(OC(C)C)cc2)cc1,RKYYVDLVYSKAGQ-UHFFFAOYSA-N
rxn:4:202274:223827,CCN1CCN(c2ccc(C(F)(F)F)cc2-c2ccc([C@H]3CN(Cc4ccccc4)C[C@@H]3N(C)C)cc2)CC1,YTCQCCJGLADWBQ-VEEOACQBSA-N
rxn:4:202311:224424,CCCC1CCC(c2ccc(-c3ccc(CN4CCC(C(=O)N5CCC(F)(F)CC5)CC4)cc3)cc2)CC1,CHEMMJSXMWNMIR-UHFFFAOYSA-N
rxn:4:203859:223724,CCCC(C)Oc1ccc(-c2ccc(-c3ccc(CN4CCC(N(C)C)C4)cc3)cc2)cc1,WSGQSPCBTLIVFV-UHFFFAOYSA-N
rxn:4:203859:224964,CN(C)C1CCN(Cc2ccc(-c3ccc(COC4CCOCC4)cc3)cc2)C1,YORKZPXLGHLJCL-UHFFFAOYSA-N
rxn:4:204066:223861,CCCCOc1ccc(-c2ccc(-c3cc(C)cc(C(=O)N4CCC(N(C)C)CC4)c3)cc2)cc1,MMVFLEMDXRQWRG-UHFFFAOYSA-N
rxn:4:204091:224699,Cc1cc(CN2CCC(N(C)C)CC2)ccc1-c1ccc(Oc2cc(F)cc(F)c2)cc1,QLMOTYAZHCHRJG-UHFFFAOYSA-N
rxn:4:206863:224464,CCc1ccc(-c2ccc(-c3cc(Cl)cc(C(=O)N4CCN(C)CC4)c3)c(F)c2)cc1,JMSCRJUVGTYASA-UHFFFAOYSA-N
rxn:4:206902:224061,CCCC1CCC(c2ccc(-c3cccc(CN4CCN(C)CC4)c3)c(F)c2)CC1,WRMBBSJNYBYQFR-UHFFFAOYSA-N
rxn:4:206916:224424,CCCC1CCC(c2ccc(-c3cc(CN4CCN(C)CC4)ccc3Cl)cc2)CC1,RUXCCBDCZFRMAU-UHFFFAOYSA-N
rxn:4:207031:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cccc(C4CCN(C(C)C)CC4)n3)cc2)CC1,ZNDPWGAXKLBFDJ-YHBQERECSA-N
rxn:4:207036:224423,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCCN(C)CC4)cc3)cc2)CC1,HQOKSSWUAULJAA-ALOJWSFFSA-N
rxn:4:207037:224424,CCCC1CCC(c2ccc(-c3cccc(CN4CCCN(C)CC4)c3)cc2)CC1,HFAUNSJYPVJGEU-UHFFFAOYSA-N
rxn:4:212269:226054,CN1CCc2nc(-c3cnc(C(F)(F)C(F)(F)F)nc3)sc2C1,PJSYHIBCWNOQEV-UHFFFAOYSA-N
rxn:4:212737:223892,CN1CCN(CCCOc2ccc(-c3cc(CN4CCOCC4)cc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)cc2)CC1,ZDVUJOSXAMFRAS-UHFFFAOYSA-N
rxn:4:212881:226038,CCOC(=O)Cn1ncn(-c2ccc(-c3cc(F)c(C(F)(F)F)cc3OC)cc2)c1=O,ADVMEUATXZTXSV-UHFFFAOYSA-N
rxn:4:213243:224423,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(CC(=O)N5CCOCC5)CC4)cc3)cc2)CC1,CQBKVXNLKOYUIC-FBSWEULCSA-N
rxn:4:220974:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3nc4ncncc4[nH]3)cc2)CC1,PDSQJDLXBKASEC-QAQDUYKDSA-N
rxn:4:220974:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3nc4ncncc4[nH]3)cc2)CC1,YCZXVVVYYIOMRI-WKILWMFISA-N
rxn:4:221195:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(C(=O)N4CCC(Cn5nc(-n6cccn6)ccc5=O)CC4)cc3)cc2)CC1,WNEAJMNRYRARET-UNWRIRMBSA-N
rxn:4:222367:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cnc(N4CCN(c5ncnc6c5ncn6CC5CCCO5)CC4)nc3)cc2)CC1,UMSNLMZGFDWKBM-QMKXWPMSSA-N
rxn:4:222389:173493,COC(=O)c1cc(F)c(OCc2ccc(OC)cc2)c(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1,JXVWPNUDAWVVRW-UHFFFAOYSA-N
rxn:4:224846:206903,CCC1CCC(c2ccc(-c3ccc(CN4CCN(C)CC4)cc3)cc2)CC1,BFVRJFAPLSQHLH-UHFFFAOYSA-N
rxn:5:198495:229003:227804,COc1cccc(-c2cc(-c3cc([N+](=O)[O-])sc3[N+](=O)[O-])c3c(c2)=NC(=O)C=3)c1,GSIBCNRSTLXOPM-UHFFFAOYSA-N
rxn:4:173529:222623,CCC(C)c1cc(-c2ccc(COc3ccc(OC(=O)c4ccccc4)cc3)cc2)cc(C2CCNCC2)n1,KBQSVQHTXVQFPG-UHFFFAOYSA-N
rxn:4:173572:222730,CCCc1cc(-c2cc(COC(C)(C)C)cc(COC(C)(C)C)c2)cc(C2CCNCC2)n1,FJBLPVONJIAVDT-UHFFFAOYSA-N
rxn:4:175934:222622,CCC(C)c1cc(-c2ccc(OCCC3OCCCO3)cc2C)cc(C2CCCNC2)n1,HEOMMUGWIXOGIN-UHFFFAOYSA-N
rxn:4:176158:224971,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(C)CC4)cc3)cc2)CC1,CNGMSFBVRPEGGS-ALOJWSFFSA-N
rxn:4:189895:224424,CCCC1CCC(c2ccc(-c3cc(CN4CCCC4)ccc3OC)cc2)CC1,RYLVAMOGNBJDQY-UHFFFAOYSA-N
rxn:4:200880:224206,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4cc(F)ccc4OCc4ccc(F)cc4)cc3)CC2)CC1,ISTYPOMVQBUEPD-UHFFFAOYSA-N
rxn:4:201937:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cc(C)ccc3OCC(=O)N3CCN(C)CC3)cc2)CC1,ZNMHARUDDVQCKX-SOAUALDESA-N
rxn:4:202274:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc([C@H]4CN(Cc5ccccc5)C[C@@H]4N(C)C)cc3)cc2)CC1,VFZWQKRQGAKPGL-CVQKRWOISA-N
rxn:4:203858:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCN(CC)CC4)c3)cc2)CC1,QUXYDFHSQWIGOZ-DUYHBEBVSA-N
rxn:4:203859:224422,CCCc1ccc(-c2ccc(-c3ccc(CN4CCC(N(C)C)C4)cc3)cc2)cc1,SPEIWMNPFLGKOV-UHFFFAOYSA-N
rxn:4:203859:224519,CN(C)C1CCN(Cc2ccc(-c3cccc(Cl)c3OCc3ccccc3)cc2)C1,NFJMHUZNSBQSMR-UHFFFAOYSA-N
rxn:4:203883:224423,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(OC)c(C(=O)N4CCN(C)CC4)c3)cc2)CC1,VQQOJWUUHAVJSS-HZCBDIJESA-N
rxn:4:203919:224056,CCC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCN(C)CC4)ccc3OC)c(F)c2)CC1,SMRJPYCHGYMVKN-AFARHQOCSA-N
rxn:4:203955:224702,Cc1c(-c2cccc(C(=O)N3CCC(N(C)C)CC3)c2)cc(F)c(OC2CCCC2)c1F,XHDZDKCAUKDFPG-UHFFFAOYSA-N
rxn:4:203966:223847,CCCCCC1CCC(c2ccc(-c3cc(C(=O)N4CCC(N(C)C)CC4)ccc3Cl)cc2)CC1,VKRUXPJABDZSFD-UHFFFAOYSA-N
rxn:4:204003:224424,CCCC1CCC(c2ccc(-c3ccc(CN4CCC(N(C)C)CC4)cc3Cl)cc2)CC1,GPSLPDTXWBWFGS-UHFFFAOYSA-N
rxn:4:204094:224422,CCCc1ccc(-c2ccc(-c3cc(C)cc(CN4CCN(C(C)C)CC4)c3)cc2)cc1,QXMOCRAIDKYNBQ-UHFFFAOYSA-N
rxn:4:204140:225427,CCCCOc1c(C)cc(-c2cc(CN3CCN(C)CC3)cc(C(C)(C)C)c2)cc1C,WGHFQNMAWOAHOG-UHFFFAOYSA-N
rxn:4:206891:224428,CCCCOc1ccc2cc(-c3cccc(CN4CCCCCC4)n3)ccc2c1,OKRSSIFBDZLBLL-UHFFFAOYSA-N
rxn:4:206902:224430,CCC(C)Oc1ccc2cc(-c3cccc(CN4CCN(C)CC4)c3)ccc2c1,ZIIIAEOXRPDRNH-UHFFFAOYSA-N
rxn:4:206902:224441,CCOc1ccc(-c2ccc(-c3cccc(CN4CCN(C)CC4)c3)cc2)cc1,ITGSTHURVRHPSW-UHFFFAOYSA-N
rxn:4:206902:224848,CC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCN(C)CC4)c3)cc2)CC1,TWONJQJCUHKQBB-AFARHQOCSA-N
rxn:4:206916:224429,CC(C)COc1ccc2cc(-c3cc(CN4CCN(C)CC4)ccc3Cl)ccc2c1,CPXUSCIAHHGRDD-UHFFFAOYSA-N
rxn:4:207038:224423,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(C(C)N4CCN(C)CC4)cc3)cc2)CC1,PHQJNDODWCGISW-JKBWNCLQSA-N
rxn:4:213266:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cc(C(=O)OC(C)(C)C)cc(N4CCN(C(C)C)CC4)n3)cc2)CC1,PTSRSCJJQYSMJG-DIVCQZSQSA-N
rxn:4:213794:224846,CCC1CCC(c2ccc(-c3cnn(CC4CN(CC5CCCCO5)C4)c3)cc2)CC1,QONCIZIDGGAMQZ-UHFFFAOYSA-N
rxn:4:221121:224848,CC[C@H]1CC[C@H](c2ccc(-c3ccc4c(ccn4CC(=O)N4CCN(CC(=O)N5CCN(C)CC5)CC4)c3)cc2)CC1,DRMWHMADNPLWRC-QVYRIUEQSA-N
rxn:4:221400:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCN(c5ccc(N(C)C)nn5)CC4)c3)cc2)CC1,NHXWJPIYNKATBL-KWQFAZJVSA-N
rxn:4:222389:173599,COCCOC(=O)c1c(C)oc2cc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)c(OC)cc12,KDSOLLMMPMZUSV-UHFFFAOYSA-N
rxn:4:222389:174197,c1ccc(COCCc2ccc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)cc2)cc1,ZMANLVFETYRUFN-UHFFFAOYSA-N
rxn:4:222389:174482,CC(C)(C)OC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1,ZOQWCNXGOZFIDA-UHFFFAOYSA-N
rxn:4:222389:174584,CCOC(=O)c1c(-c2ccccc2)oc2cc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)c(OC)cc12,KPKMQXXAZWTLLP-UHFFFAOYSA-N
rxn:4:223495:221193,CN1CCN(C(=O)N2CCCC(COc3ncc(-c4ccc(-c5ccc(-c6ccccc6)cc5)c5ccccc45)cn3)C2)CC1,DGHXFFIRJOKURJ-UHFFFAOYSA-N
rxn:4:224424:207038,CCCC1CCC(c2ccc(-c3ccc(C(C)N4CCN(C)CC4)cc3)cc2)CC1,PHQJNDODWCGISW-UHFFFAOYSA-N
rxn:5:195316:226842:229256,COc1nc(-c2c(C)noc2C)ccc1-c1cncc(C(=O)C(F)(F)F)c1,DGKXTNRECWTOTR-UHFFFAOYSA-N
rxn:4:173489:222616,COC(=O)c1cc(OCc2ccccc2)c(OC)cc1-c1cc(C2CCNCC2)cc(C(C)(C)C)c1,YMCSQMADEIOTHN-UHFFFAOYSA-N
rxn:4:173497:222630,COCc1c(OCc2ccc(OC)cc2)cccc1-c1cc(C2CCC2)nc(C2CCNCC2)c1,PLYVHNBEVUCAHS-UHFFFAOYSA-N
rxn:4:174403:222616,COC(=O)c1cc(-c2cccc(OC(F)(F)F)c2)c(C)c(-c2cc(C3CCNCC3)cc(C(C)(C)C)c2)c1,NWUMAXAAQFMHOJ-UHFFFAOYSA-N
rxn:4:174412:222389,CC(C)Oc1ccccc1OCc1cccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1,AXVUITZBCHUYGL-UHFFFAOYSA-N
rxn:4:174496:224497,CCN1CCN(Cc2ccc(-c3cc(C(=O)OC(C)(C)C)cc(-c4cccc(OC)c4)c3)cc2)CC1,VQHLOXMAYSKEPV-UHFFFAOYSA-N
rxn:4:174500:223892,COc1ccc(F)c(-c2cc(C(=O)OC(C)(C)C)cc(-c3ccc(OCCCN4CCN(C)CC4)cc3)c2)c1,HSOHXVYYEDNZIO-UHFFFAOYSA-N
rxn:4:175985:223431,COC(=O)c1ccc(-c2cnc3[nH]ncc3c2)cc1OC1CCCCC1,ANUQHXLOJPELTR-UHFFFAOYSA-N
rxn:4:176202:222466,CCOC(=O)c1c(C)oc2cc(-c3cc(C4CCCCC4)nc(C4CCNCC4)c3)c(OC)cc12,LSANFUDOEJHOTA-UHFFFAOYSA-N
rxn:4:201132:223728,CCCCCC1CCC(c2ccc(-c3ccc4c(CC(=O)N(C)C5CCN(C)CC5)c(OC)ccc4c3)c(F)c2)CC1,SNXRLIYSTPLCHL-UHFFFAOYSA-N
rxn:4:201989:224034,CCCCc1ccc(-c2ccc(-c3cc(CN4CCN(C)CC4)ccc3OCC)cc2)cc1,BKTDPGKHNXRMGD-UHFFFAOYSA-N
rxn:4:202122:225407,COc1cc(C(=O)N2CCC(N(C)C)CC2)ccc1-c1ccc(C2CCCCCC2)cc1,OXWCGIXRVIYHMS-UHFFFAOYSA-N
rxn:4:202161:224013,COc1cc(CN2CCC(N(C)C)CC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,FZFCSUUFDAIAIS-UHFFFAOYSA-N
rxn:4:202161:224062,COc1cc(CN2CCC(N(C)C)CC2)ccc1-c1cccc(OCc2cc(C)ccc2C)c1,PMUZCXWDAPYFEZ-UHFFFAOYSA-N
rxn:4:203856:224708,CCN1CCN(Cc2ccc(-c3ccc4cc(OC(F)(F)F)ccc4c3)cc2)CC1,IVZYSBNJUCDNEQ-UHFFFAOYSA-N
rxn:4:203859:224899,COc1ccccc1-c1ccc(-c2ccc(CN3CCC(N(C)C)C3)cc2)cc1,PREKBOPBNMVPOU-UHFFFAOYSA-N
rxn:4:203859:224926,CCOc1cc(C)c2cc(-c3ccc(CN4CCC(N(C)C)C4)cc3)ccc2n1,DCTCONKPZXHUKY-UHFFFAOYSA-N
rxn:4:203993:225427,CCCCOc1c(C)cc(-c2ccc(CN3CCC(N(C)C)CC3)cc2)cc1C,DZHHFOQALFROHB-UHFFFAOYSA-N
rxn:4:204018:224353,CC1CN(Cc2ccc(-c3c(F)cc(Oc4cccc(F)c4)cc3F)cc2)CCN1S(C)(=O)=O,GXHSDBKCMYTFSO-UHFFFAOYSA-N
rxn:4:204018:224386,CC1CN(Cc2ccc(-c3cnc(-c4cccc(C(F)(F)F)c4)nc3)cc2)CCN1S(C)(=O)=O,FXUZYHDKVXFSJY-UHFFFAOYSA-N
rxn:4:204066:223734,Cc1cc(C(=O)N2CCC(N(C)C)CC2)cc(-c2ccc(OCc3ccc(C(C)(C)C)cc3)cc2)c1,QTSAUGWTVMCNCJ-UHFFFAOYSA-N
rxn:4:204069:224708,Cc1cc(-c2ccc3cc(OC(F)(F)F)ccc3c2)ccc1C(=O)N1CCC(N(C)C)CC1,WVSXJKZQRPLNBK-UHFFFAOYSA-N
rxn:4:204681:223753,Cc1ccc(-c2ccc3c(n2)N(C(=O)OC(C)(C)C)CC3(C)C)cc1OCCCN1CCN(C)CC1,GFODUKBIUYGFLH-UHFFFAOYSA-N
rxn:4:206864:224424,CCCC1CCC(c2ccc(-c3cccc(C(=O)N4CCN(C)CC4)c3Cl)cc2)CC1,SRADAHPWXZAWLJ-UHFFFAOYSA-N
rxn:4:207036:224424,CCCC1CCC(c2ccc(-c3ccc(CN4CCCN(C)CC4)cc3)cc2)CC1,HQOKSSWUAULJAA-UHFFFAOYSA-N
rxn:4:212839:227120,CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4ccc(C5CCC5)cc4F)ccn23)CC1,IKSFTPHGLPSXFX-UHFFFAOYSA-N
rxn:4:212843:226736,CN1CCN(c2ccc(-c3ccc(C(F)(F)F)cc3C#N)c3c2C[C@H](N(Cc2ccccc2)Cc2ccccc2)CC3)CC1,JNASWDWOXCUTBW-WJOKGBTCSA-N
rxn:4:215844:223847,CCCCCC1CCC(c2ccc(-c3cccc(C(=O)N4CCN(C)CC4)n3)cc2)CC1,GBRCSLDQMGXVHW-UHFFFAOYSA-N
rxn:4:218971:223847,CCCCCC1CCC(c2ccc(-c3cnc(OCC4CCN(C(=O)c5sc(C)nc5C)CC4)nc3)cc2)CC1,VPIGIVHZZCIWNA-UHFFFAOYSA-N
rxn:4:221121:224423,CCC[C@H]1CC[C@H](c2ccc(-c3ccc4c(ccn4CC(=O)N4CCN(CC(=O)N5CCN(C)CC5)CC4)c3)cc2)CC1,RXGGMTSMXAYEHG-OGESRWMOSA-N
rxn:4:221121:224529,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5ccc(COc6ccc(Cl)cc6)cc5)ccc43)CC2)CC1,JIJXIOCJZJJHDM-UHFFFAOYSA-N
rxn:4:222021:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cnc(N4CCC(CN(C)c5ncnc(C)c5F)CC4)nc3)cc2)CC1,KGHJSNOHOFAQDQ-DUYHBEBVSA-N
rxn:4:222126:224056,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(Cn4c(CN5CCN(C)CC5)nc5c4c(=O)n(C)c(=O)n5C)cc3)c(F)c2)CC1,LMVSEIRZBVHIHO-YOCNBXQISA-N
rxn:4:222389:174431,CC(C)Oc1cc(C(=O)OC(C)(C)C)cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1,OUFDBURERSZFGR-UHFFFAOYSA-N
rxn:4:222389:176202,CCOC(=O)c1c(C)oc2cc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)c(OC)cc12,AJVAQPADOCTEPO-UHFFFAOYSA-N
rxn:5:195363:228459:223439,COc1ncc(-c2cnc(OC)c(-c3cc(C(F)(F)F)[nH]n3)c2)c(SC)n1,XCJFTKSPEBCRMW-UHFFFAOYSA-N
rxn:4:173489:222622,CCC(C)c1cc(-c2cc(OC)c(OCc3ccccc3)cc2C(=O)OC)cc(C2CCCNC2)n1,OGPIAEWTRRLUJQ-UHFFFAOYSA-N
rxn:4:175961:223378,CCc1cc(-c2cnc3c(c2)NCCO3)ccc1-c1ccc(C(=O)OC)c(F)c1,LGGQYKRAKLIFPU-UHFFFAOYSA-N
rxn:4:176007:222389,Fc1cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)cc(C2OCCO2)c1OCc1ccccc1,YKXALGLNJXLBAL-UHFFFAOYSA-N
rxn:4:201989:224048,CCCOc1ccc(-c2ccc(-c3cc(CN4CCN(C)CC4)ccc3OCC)cc2)cc1,RWNYNYFFFHIVOB-UHFFFAOYSA-N
rxn:4:202161:224050,CCc1cc(-c2ccc(CN3CCC(N(C)C)CC3)cc2OC)ccc1OCc1ccccc1,YTLAFYFCYDSCFX-UHFFFAOYSA-N
rxn:4:202228:224441,CCOc1ccc(-c2ccc(-c3cc(C(C)C)cc(C(=O)N4CCN(C)CC4)c3OC)cc2)cc1,FHTKRJADILXONI-UHFFFAOYSA-N
rxn:4:202274:224051,CCc1ccc(OCc2ccccc2)c(-c2ccc([C@H]3CN(Cc4ccccc4)C[C@@H]3N(C)C)cc2)c1,OBKSWGCPHORDQG-SAIUNTKASA-N
rxn:4:202306:223868,CCN1CCN(Cc2cc(-c3ccc(OCc4ccccc4)cc3COC)cc(C(C)(C)C)c2)CC1,KORNXRCBBCQQFH-UHFFFAOYSA-N
rxn:4:203859:223674,CN(C)C1CCN(Cc2ccc(-c3ccc(COc4cc(C(F)(F)F)ccc4Cl)cc3)cc2)C1,MPLISROMPKOHKR-UHFFFAOYSA-N
rxn:4:203859:224135,COC(=O)c1ccc(-c2ccc(-c3ccc(CN4CCC(N(C)C)C4)cc3)cc2)cc1,DCWYKBPMIXPPTR-UHFFFAOYSA-N
rxn:4:203859:224234,CN(C)C1CCN(Cc2ccc(-c3cc(OCc4ccccc4)c(F)cc3F)cc2)C1,LHVOWQIUQWPQAW-UHFFFAOYSA-N
rxn:4:203859:224515,CN(C)C1CCN(Cc2ccc(-c3ccc(F)c(OCc4ccccc4)c3)cc2)C1,MMYBVJTUMFOTDF-UHFFFAOYSA-N
rxn:4:203883:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(OC)c(C(=O)N4CCN(C)CC4)c3)cc2)CC1,SIQSAJITSIRCEZ-YHBQERECSA-N
rxn:4:203898:224547,COc1cc(C(=O)N2CCN(C)CC2)ccc1-c1ccc(OCc2ccc(F)cc2)cc1,PKBWUWJTOUPPJO-UHFFFAOYSA-N
rxn:4:203934:224061,CCCC1CCC(c2ccc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OC)c(F)c2)CC1,POLNXWBIONKAQR-UHFFFAOYSA-N
rxn:4:203955:224700,CN(C)C1CCN(C(=O)c2cccc(-c3ccc(Oc4ccc(Cl)cc4F)cc3)c2)CC1,JNJNJFADTUPZBB-UHFFFAOYSA-N
rxn:4:204000:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cc(C)cc(CN4CCN(CC)CC4)c3)cc2)CC1,UBKFVTHFICVWOV-YOCNBXQISA-N
rxn:4:204065:224699,Cc1cc(C(=O)N2CCC(N(C)C)CC2)ccc1-c1ccc(Oc2cc(F)cc(F)c2)cc1,DQLQHGCEOWAXJJ-UHFFFAOYSA-N
rxn:4:204066:223512,Cc1cc(C(=O)N2CCC(N(C)C)CC2)cc(-c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)c1,STTCKKHKFIUWKC-UHFFFAOYSA-N
rxn:4:204094:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cc(C)cc(CN4CCN(C(C)C)CC4)c3)cc2)CC1,FSZWZAOGKJETLM-DUYHBEBVSA-N
rxn:4:206901:224390,CN1CCCN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)o2)CC1,DNFGJYPPUGZAMA-UHFFFAOYSA-N
rxn:4:206903:224848,CC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(C)CC4)cc3)cc2)CC1,BFVRJFAPLSQHLH-AFARHQOCSA-N
rxn:4:206930:224439,Cc1ccc(-c2cc(F)cc(CN3CCN(C)CC3)c2)cc1OCc1ccccc1,MNEXCKZYIXFRFD-UHFFFAOYSA-N
rxn:4:207036:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCCN(C)CC4)cc3)cc2)CC1,ZZCDZIIBPYYIRZ-DUYHBEBVSA-N
rxn:4:207037:224846,CCC1CCC(c2ccc(-c3cccc(CN4CCCN(C)CC4)c3)cc2)CC1,NWXZDEVIRGJRJD-UHFFFAOYSA-N
rxn:4:212839:224867,CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4ccc(OCC5CCCCC5)cc4)ccn23)CC1,PPNQJRUBDPWYRT-UHFFFAOYSA-N
rxn:4:222389:174485,COc1cc(CO[Si](C)(C)C(C)(C)C)ccc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,BYBQOVRRTOEQOH-UHFFFAOYSA-N
rxn:4:222389:176163,Cc1ccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)c2)cc1,SSDJEXYBGGAENY-UHFFFAOYSA-N
rxn:4:224142:203859,Cc1ccc(OCc2ccccc2Cl)c(-c2ccc(CN3CCC(N(C)C)C3)cc2)c1,DTGGADHKDCJRLH-UHFFFAOYSA-N
rxn:4:224212:203859,CN(C)C1CCN(Cc2ccc(-c3cc(F)ccc3OCc3ccccc3F)cc2)C1,VYHXMTLGPNVXQZ-UHFFFAOYSA-N
rxn:4:224242:203859,CN(C)C1CCN(Cc2ccc(-c3ccc(OCc4ccc(Cl)cc4)cc3F)cc2)C1,MBUAJWJEXBKCAQ-UHFFFAOYSA-N
rxn:4:224264:203859,COc1cc(-c2cccc(Cl)c2)c(F)cc1-c1ccc(CN2CCC(N(C)C)C2)cc1,MTODRRBTVFIACC-UHFFFAOYSA-N
rxn:4:224494:203859,CN(C)C1CCN(Cc2ccc(-c3ccc(CCOC4CCCCO4)cc3)cc2)C1,VTAJFMZYSPQGRH-UHFFFAOYSA-N
rxn:5:191907:227529:229271,COC(=O)c1ccc(-c2cc(CC#N)c(-c3cc(OC)ns3)cc2C)c(F)c1,HJPGWRUATQGPQY-UHFFFAOYSA-N
rxn:4:173497:222616,COCc1c(OCc2ccc(OC)cc2)cccc1-c1cc(C2CCNCC2)cc(C(C)(C)C)c1,WYCKSBZVDVXBRT-UHFFFAOYSA-N
rxn:4:173641:222389,Cc1oc2cc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)c(OC(=O)C(C)C)cc2c1C(=O)OC(C)C,DZLHWPZTTCGGSC-UHFFFAOYSA-N
rxn:4:173642:222621,CCOC(=O)c1c(C)oc2cc(-c3cc(CC(C)C)nc(C4CCCNC4)c3)c(OC(=O)C(C)(C)C)cc12,UIYUBLJVRSVKDH-UHFFFAOYSA-N
rxn:4:175939:223350,CCNCc1cncc(-c2ccc(COC3CCCCO3)cc2OC)c1,RRLFRXISLTVOCD-UHFFFAOYSA-N
rxn:4:192812:224496,CCN1CCN(Cc2cccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cn3)c2)CC1,JGTBRKCNUZQCHL-UHFFFAOYSA-N
rxn:4:199596:224126,CCN1CCN(C(C)c2cccc(-c3ccc(OC(F)(F)F)cc3OCCN3CCN(C)CC3)c2)CC1,DETGXBDJLABLQC-UHFFFAOYSA-N
rxn:4:200880:223833,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4ccc(Oc5ccc(C(F)(F)F)cc5Cl)cc4)cc3)CC2)CC1,YHTILCWYUWOWOF-UHFFFAOYSA-N
rxn:4:200880:224214,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4cc(F)ccc4OCc4ccc(Cl)cc4)cc3)CC2)CC1,FEYPHYUKQYLTMX-UHFFFAOYSA-N
rxn:4:201150:227940,CCc1cc(SC)cc(-c2ccc3c(c2)CCN(CC2CCN(C(=O)OC(C)(C)C)CC2)C3)c1,WJFDGSDFFANRBI-UHFFFAOYSA-N
rxn:4:201987:224025,CCN1CCN(Cc2cccc(-c3ccc(-c4ccc5ccccc5c4)cc3)c2OC)CC1,BWGLOXNBOSYULR-UHFFFAOYSA-N
rxn:4:201989:224071,CCOc1ccc(CN2CCN(C)CC2)cc1-c1ccc(-c2ccc([Si](C)(C)C)cc2)cc1,CQHQUCZXLFPPAF-UHFFFAOYSA-N
rxn:4:202122:224423,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(C(=O)N4CCC(N(C)C)CC4)cc3OC)cc2)CC1,FYUXCVGWIGVHSL-YHBQERECSA-N
rxn:4:202193:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(C(=O)N(C)[C@@H]4CCCC[C@H]4N(C)C)cc3)cc2)CC1,VOSTVHWCGZDBPX-KWINWIPXSA-N
rxn:4:203859:224452,Cc1ccc(-c2ccc(CN3CCC(N(C)C)C3)cc2)c(OCc2ccccc2)c1,BLGNAOXSDBFPNT-UHFFFAOYSA-N
rxn:4:203859:224910,Cc1cccc(Oc2ccccc2-c2ccc(CN3CCC(N(C)C)C3)cc2)c1,WXSWTHCXHGPOHB-UHFFFAOYSA-N
rxn:4:203861:224331,CN1CCN(CCc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CC1,SODAVUJPJNLMHS-UHFFFAOYSA-N
rxn:4:203862:224331,CN1CCN(CCc2cccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c2)CC1,QOJBLQXUUKEDHB-UHFFFAOYSA-N
rxn:4:203997:224424,CCCC1CCC(c2ccc(-c3cccc(C(C)N4CCN(CC)CC4)c3)cc2)CC1,ZDUDVCOFQVZHBY-UHFFFAOYSA-N
rxn:4:204092:224353,Cc1cc(-c2c(F)cc(Oc3cccc(F)c3)cc2F)ccc1CN1CCC(N(C)C)CC1,ZGMRZGBVPVHWFR-UHFFFAOYSA-N
rxn:4:206916:224846,CCC1CCC(c2ccc(-c3cc(CN4CCN(C)CC4)ccc3Cl)cc2)CC1,GVGMTZBKSQVTNJ-UHFFFAOYSA-N
rxn:4:207036:224848,CC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCCN(C)CC4)cc3)cc2)CC1,DMVRABYCONAYNM-HCGLCNNCSA-N
rxn:4:207037:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCCN(C)CC4)c3)cc2)CC1,KZMLSQDHCAIMRR-YOCNBXQISA-N
rxn:4:207037:224848,CC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCCN(C)CC4)c3)cc2)CC1,NWXZDEVIRGJRJD-HCGLCNNCSA-N
rxn:4:215853:223847,CCCCCC1CCC(c2ccc(-c3cncc(C(=O)N4CCN(C)CC4)c3)cc2)CC1,UUIJBQGECAVPRB-UHFFFAOYSA-N
rxn:4:222367:223726,CCCCC[C@H]1CC[C@H](c2ccc(-c3cnc(N4CCN(c5ncnc6c5ncn6CC5CCCO5)CC4)nc3)c(F)c2)CC1,RIMUIVMKTVWTPN-CNSSTKINSA-N
rxn:4:222380:223847,CCCCCC1CCC(c2ccc(-c3cnc(N4CC5CN(c6ncnc7c6ncn7CC)CC5C4)nc3)cc2)CC1,CRCOHNPKGFDOMZ-UHFFFAOYSA-N
rxn:4:222389:174569,CCC(CC)COc1ccc2cc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)ccc2c1,LMTWUMVUPVPATI-UHFFFAOYSA-N
rxn:4:222623:174485,CCC(C)c1cc(-c2ccc(CO[Si](C)(C)C(C)(C)C)cc2OC)cc(C2CCNCC2)n1,OVVMDLJCPGMTGD-UHFFFAOYSA-N
rxn:4:223736:203859,CN(C)C1CCN(Cc2ccc(-c3ccc(OCc4ccccc4)c(C(C)(C)C)c3)cc2)C1,ZOBUKAMKVRHHIH-UHFFFAOYSA-N
rxn:4:224241:203859,CN(C)C1CCN(Cc2ccc(-c3ccc(COc4cccc(F)c4F)cc3)cc2)C1,FIJVSCFROXEYRO-UHFFFAOYSA-N
rxn:4:224524:203859,CN(C)C1CCN(Cc2ccc(-c3cc(OCc4ccccc4)ccc3Cl)cc2)C1,FRZXLWMGEGGMRK-UHFFFAOYSA-N
rxn:4:225423:203859,CN(C)CCCCc1ccc(-c2ccc(CN3CCC(N(C)C)C3)cc2)cc1,RXVTUIODXXCKTB-UHFFFAOYSA-N
rxn:4:174110:222389,FC(F)(F)Oc1ccc(OCc2ccc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)cc2)cc1,PBJJWXZMXLIQHY-UHFFFAOYSA-N
rxn:4:175939:223327,COc1cc(COC2CCCCO2)ccc1-c1ccc2nc(C)[nH]c2c1,ISIAFQVPLFXUIR-UHFFFAOYSA-N
rxn:4:176005:222389,Clc1c(OCc2ccccc2)ccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1C1OCCO1,LVCJANDNRQXDBJ-UHFFFAOYSA-N
rxn:4:176163:224178,Cc1ccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3cccc(OCCN4CCN(C)CC4)c3)c2)cc1,HCJHXENVGAPGSC-UHFFFAOYSA-N
rxn:4:180341:224971,COc1ccc(C2CCCC2)cc1-c1ccc(CN2CCN(C)CC2)cc1,FCQNLNKEBUFNHB-UHFFFAOYSA-N
rxn:4:201150:224069,CC(C)(C)OC(=O)N1CCC(CN2CCc3cc(-c4cc(-c5ccccn5)cc(C(C)(C)C)c4)ccc3C2)CC1,GDEIIDKQGGPSOR-UHFFFAOYSA-N
rxn:4:202012:224013,O=S(=O)(C1CC1)N1CCN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)cc2)CC1,CCCYMEDTCIZXRF-UHFFFAOYSA-N
rxn:4:202019:224424,CCCC1CCC(c2ccc(-c3ccc(OC)c(C(=O)N4CCN(C)CC4)c3OC)cc2)CC1,NONXBQLGPXPTIZ-UHFFFAOYSA-N
rxn:4:203859:224525,CN(C)C1CCN(Cc2ccc(-c3cccc(COc4ccccc4Cl)c3)cc2)C1,ZROXAWKBEBYMJJ-UHFFFAOYSA-N
rxn:4:203859:224907,Cc1ccccc1Oc1ccc(-c2ccc(CN3CCC(N(C)C)C3)cc2)cc1,ICDMZLKIALUEGP-UHFFFAOYSA-N
rxn:4:203859:225379,CN(C)C1CCN(Cc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)C1,UHJREFJOQGSIMD-UHFFFAOYSA-N
rxn:4:203886:224424,CCCC1CCC(c2ccc(-c3ccc(C(=O)N4CCN(C)CC4)c(OC)c3)cc2)CC1,HOVMBMDOHDCQOI-UHFFFAOYSA-N
rxn:4:203991:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCN(C(C)C)CC4)c3)cc2)CC1,ONFFWZIZEXQZLP-FBSWEULCSA-N
rxn:4:203993:224853,CN(C)C1CCN(Cc2ccc(-c3ccc(C4CCC(C)(C)CC4)cc3)cc2)CC1,RWWDAOGPMIJQCV-UHFFFAOYSA-N
rxn:4:204091:223877,Cc1cc(CN2CCC(N(C)C)CC2)ccc1-c1cc(C)c(OCc2cccc(Cl)c2)c(C)c1,QVQRPBDDAZJUIQ-UHFFFAOYSA-N
rxn:4:204541:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cc(CC)c4[nH]cc(CN(C)C)c4c3)cc2)CC1,DLROUBUZXVZZQA-AFARHQOCSA-N
rxn:4:206901:224424,CCCC1CCC(c2ccc(-c3ccc(CN4CCCN(C)CC4)o3)cc2)CC1,YPCJOQIGQJOKEO-UHFFFAOYSA-N
rxn:4:207030:224848,CC[C@H]1CC[C@H](c2ccc(-c3cccc(CC4CCCN(C)CC4)n3)cc2)CC1,GOZXYXJVJNCIKT-LTLGBRPSSA-N
rxn:4:207036:224846,CCC1CCC(c2ccc(-c3ccc(CN4CCCN(C)CC4)cc3)cc2)CC1,DMVRABYCONAYNM-UHFFFAOYSA-N
rxn:4:207036:224877,CN1CCCN(Cc2ccc(-c3ccc(COC4CCCCC4)cc3)cc2)CC1,WULWIWOEZUKBPB-UHFFFAOYSA-N
rxn:4:207037:224014,CN1CCCN(Cc2cccc(-c3cnc(-c4cccc(C(F)(F)F)c4)nc3Cl)c2)CC1,BUAIXOUQPQNVLF-UHFFFAOYSA-N
rxn:4:207037:224264,COc1cc(-c2cccc(Cl)c2)c(F)cc1-c1cccc(CN2CCCN(C)CC2)c1,MHUBZUBTKNLIEL-UHFFFAOYSA-N
rxn:4:207037:224386,CN1CCCN(Cc2cccc(-c3cnc(-c4cccc(C(F)(F)F)c4)nc3)c2)CC1,VGIGLKWVOQJTSE-UHFFFAOYSA-N
rxn:4:207038:224848,CC[C@H]1CC[C@H](c2ccc(-c3ccc(C(C)N4CCN(C)CC4)cc3)cc2)CC1,FCMFVJYILBAERZ-WDDOAMHJSA-N
rxn:4:207038:224877,CC(c1ccc(-c2ccc(COC3CCCCC3)cc2)cc1)N1CCN(C)CC1,XDQAALWRQABYLN-UHFFFAOYSA-N
rxn:4:214078:223879,CCCc1ccc(-c2ccc(-c3ccc(CN4CCN(CC)CC4)c(N4CCCCC4)c3)c(F)c2F)cc1,YOPHPIMNSCABOU-UHFFFAOYSA-N
rxn:4:223805:203859,CN(C)C1CCN(Cc2ccc(-c3ccccc3OCc3ccc(C(F)(F)F)cc3)cc2)C1,RBSUYJFGRXUDCJ-UHFFFAOYSA-N
rxn:4:224061:207037,CCCC1CCC(c2ccc(-c3cccc(CN4CCCN(C)CC4)c3)c(F)c2)CC1,DSWOJLRRVRDSDE-UHFFFAOYSA-N
rxn:4:224149:207037,Cc1c(-c2cccc(CN3CCCN(C)CC3)c2)ccc(OCc2ccccc2)c1Cl,VNWJNWKWKJUFJV-UHFFFAOYSA-N
rxn:4:224455:203859,Cc1ccc(SCc2ccccc2-c2ccc(CN3CCC(N(C)C)C3)cc2)cc1,QCPYASOARXNKNW-UHFFFAOYSA-N
rxn:4:224871:203859,CN(C)C1CCN(Cc2ccc(-c3cccc(SCc4ccccc4)c3)cc2)C1,UIDAMPOCBALHHN-UHFFFAOYSA-N
rxn:5:180662:229345:223396,COC(=O)C1=Cc2cc(-c3ccc4c(c3)NCC4)cc(-c3ccno3)c2OC1,IUKGSIVBFJDUOA-UHFFFAOYSA-N
rxn:4:173467:222623,CCOC(=O)c1ccc(COc2ccc(-c3cc(C(C)CC)nc(C4CCNCC4)c3)cc2)cc1,VXQQIVHKLLHVKG-UHFFFAOYSA-N
rxn:4:202161:224025,COc1cc(CN2CCC(N(C)C)CC2)ccc1-c1ccc(-c2ccc3ccccc3c2)cc1,QDKYLIMCKZXJEI-UHFFFAOYSA-N
rxn:4:203803:223847,CCCCCC1CCC(c2ccc(-c3cccc(C(=O)N4CCN(CC)CC4)c3)cc2)CC1,OIRQGONPNJZGLR-UHFFFAOYSA-N
rxn:4:203859:223732,Cc1ccc(C(C)C)c(OCc2ccccc2-c2ccc(CN3CCC(N(C)C)C3)cc2)c1,PYOKFUORJOHDJE-UHFFFAOYSA-N
rxn:4:203859:224049,CCc1cc(OCc2ccccc2)ccc1-c1ccc(CN2CCC(N(C)C)C2)cc1,MYBWUVBSGATAEP-UHFFFAOYSA-N
rxn:4:203859:224434,CN(C)C1CCN(Cc2ccc(-c3ccc(COCc4ccccc4)cc3)cc2)C1,OEBBYVHLXBRBOB-UHFFFAOYSA-N
rxn:4:203859:224522,CN(C)C1CCN(Cc2ccc(-c3cc(OCc4ccccc4)ccc3F)cc2)C1,IZHGIFFQNVLLBP-UHFFFAOYSA-N
rxn:4:203859:224550,CN(C)C1CCN(Cc2ccc(-c3ccc(OCc4ccccc4)c(Cl)c3)cc2)C1,CTTJBGWTVYTGRB-UHFFFAOYSA-N
rxn:4:203859:224629,CN(C)C1CCN(Cc2ccc(-c3cnc(OCc4ccccc4)c(F)c3)cc2)C1,YQEXUBAAKPXAAP-UHFFFAOYSA-N
rxn:4:203874:224899,COc1ccccc1-c1ccc(-c2ccc(CCN3CCN(C)CC3)cc2F)cc1,GCHKSBCQLIYUDQ-UHFFFAOYSA-N
rxn:4:203920:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCN(C)CC4)c3OC)cc2)CC1,LMXLLIBBGAUHEP-RQNOJGIXSA-N
rxn:4:204063:224353,Cc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1-c1c(F)cc(Oc2cccc(F)c2)cc1F,PCBNMDUDNJKYSU-UHFFFAOYSA-N
rxn:4:204091:224428,CCCCOc1ccc2cc(-c3ccc(CN4CCC(N(C)C)CC4)cc3C)ccc2c1,RJHVQORWLQFQPY-UHFFFAOYSA-N
rxn:4:206902:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCN(C)CC4)c3)cc2)CC1,YQFYHWSCXCKJEB-ALOJWSFFSA-N
rxn:4:206916:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCN(C)CC4)ccc3Cl)cc2)CC1,PGFPPJUVEDZFBO-HCGLCNNCSA-N
rxn:4:206916:224848,CC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCN(C)CC4)ccc3Cl)cc2)CC1,GVGMTZBKSQVTNJ-AQYVVDRMSA-N
rxn:4:207030:224853,CN1CCCC(Cc2cccc(-c3ccc(C4CCC(C)(C)CC4)cc3)n2)CC1,PMIUTSHFCFYXSP-UHFFFAOYSA-N
rxn:4:207037:224708,CN1CCCN(Cc2cccc(-c3ccc4cc(OC(F)(F)F)ccc4c3)c2)CC1,RBQDIXXFELEZBV-UHFFFAOYSA-N
rxn:4:207037:224853,CN1CCCN(Cc2cccc(-c3ccc(C4CCC(C)(C)CC4)cc3)c2)CC1,YEFDATWKFQGWBV-UHFFFAOYSA-N
rxn:4:207037:225336,CN1CCCN(Cc2cccc(-c3ccc(COCC(F)(F)F)cc3F)c2)CC1,PBERLXHHMBNAEY-UHFFFAOYSA-N
rxn:4:207038:224851,CC(c1ccc(-c2ccc(C=Cc3ccccc3)cc2)cc1)N1CCN(C)CC1,ABERXMOVANMJOW-UHFFFAOYSA-N
rxn:4:207039:224424,CCCC1CCC(c2ccc(-c3cccc(C(C)N4CCN(C)CC4)c3)cc2)CC1,DRFPXDKTBPBTLP-UHFFFAOYSA-N
rxn:4:207039:224848,CC[C@H]1CC[C@H](c2ccc(-c3cccc(C(C)N4CCN(C)CC4)c3)cc2)CC1,ZATPBLAPIIJHBL-FMWDMEFWSA-N
rxn:4:212745:223724,CCCC(C)Oc1ccc(-c2ccc(-c3cc(CN4CCOCC4)cc(N4CCN(C(=O)OC(C)(C)C)C(C)C4)c3)cc2)cc1,LFTYLGOMQJQLJN-UHFFFAOYSA-N
rxn:4:213214:223728,CCCCCC1CCC(c2ccc(-c3cc(C(=O)OC(C)(C)C)cc(N4CCN(CC)CC4)n3)c(F)c2)CC1,NGPXIMRJXZNEHZ-UHFFFAOYSA-N
rxn:4:215944:223847,CCCCCC1CCC(c2ccc(-c3cccc(N4CCC(N(C)C)CC4)n3)cc2)CC1,WWJMZOIAPCWBMA-UHFFFAOYSA-N
rxn:4:222389:174419,CC(C)Oc1cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)ccc1OCc1ccccc1,NVCCZXFEHRXPPP-UHFFFAOYSA-N
rxn:4:222389:175047,CCOc1c(Cl)cc(C(=O)OC)cc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,FMCJQHPFMAKUKN-UHFFFAOYSA-N
rxn:4:224424:207030,CCCC1CCC(c2ccc(-c3cccc(CC4CCCN(C)CC4)n3)cc2)CC1,BPNUUBUIHJYIQS-UHFFFAOYSA-N
rxn:4:224861:203859,CC(C)Oc1ccc2cc(-c3ccc(CN4CCC(N(C)C)C4)cc3)ccc2c1,MKUNLOUTUDZVRM-UHFFFAOYSA-N
rxn:5:189208:228075:229300,Cn1cncc1-c1cc(-c2cc3c(F)cccc3s2)ccc1C(=O)ON1C(=O)CCC1=O,OGQXGPPRLNDHMK-UHFFFAOYSA-N
rxn:4:173396:222630,CCCCCCOc1ccc(-c2cc(C3CCC3)nc(C3CCNCC3)c2)c(F)c1F,LLNZJNNOXSJVDY-UHFFFAOYSA-N
rxn:4:173532:222389,CC(C)COc1ccc(C(=O)OC(C)(C)C)cc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,OFOAMXSYWKGSLG-UHFFFAOYSA-N
rxn:4:173616:222631,Cc1oc2cc(-c3cc(C4CCNCC4)nc(C(C)(C)C)c3)c(OC(=O)c3ccco3)cc2c1C(=O)OC(C)C,GJIMMOPHFFHJNK-UHFFFAOYSA-N
rxn:4:175899:222389,COc1ccc(COc2ccc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)cc2C)cc1,CFPAMBOFDLLDRI-UHFFFAOYSA-N
rxn:4:175942:223254,CCCCc1ccc(-c2ccc(-c3cncc(CNC(C)=O)c3)cc2F)cc1,YJFNRKSCOAAQSU-UHFFFAOYSA-N
rxn:4:200880:224209,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4ccc(OCc5ccc(F)cc5Cl)cc4)cc3)CC2)CC1,MMDQYAPBVRTEEN-UHFFFAOYSA-N
rxn:4:201987:224054,CCN1CCN(Cc2cccc(-c3ccc(-c4ccc(OC(C)C)cc4)cc3)c2OC)CC1,BPCUKQKDNUHKGH-UHFFFAOYSA-N
rxn:4:201989:226064,CCOc1ccc(CN2CCN(C)CC2)cc1-c1ccc(C2CCCCC2)cc1,KMKAODOZTXKZCL-UHFFFAOYSA-N
rxn:4:202065:224049,CCc1cc(OCc2ccccc2)ccc1-c1cc(OC)c(CN2CCN(C)CC2)c(OC)c1,DXQZRPLEWZPSOJ-UHFFFAOYSA-N
rxn:4:202068:224034,CCCCc1ccc(-c2ccc(-c3cc(OC)c(S(=O)(=O)N4CCN(C)CC4)cc3OC)cc2)cc1,UJYVYMOJIPBKEU-UHFFFAOYSA-N
rxn:4:203859:223964,CN(C)C1CCN(Cc2ccc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)cc2)C1,BCFQWYXOIHGMPQ-UHFFFAOYSA-N
rxn:4:203859:224064,CC1CCCCN1c1cc(-c2ccc(CN3CCC(N(C)C)C3)cc2)cc(C2CC2)c1,MSBVCDURQJZFBA-UHFFFAOYSA-N
rxn:4:203859:226064,CN(C)C1CCN(Cc2ccc(-c3ccc(C4CCCCC4)cc3)cc2)C1,NTCXWEMBTDZDEZ-UHFFFAOYSA-N
rxn:4:203997:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cccc(C(C)N4CCN(CC)CC4)c3)cc2)CC1,HJCWKUVTYQVDII-FJUZFHEGSA-N
rxn:4:203997:224848,CCN1CCN(C(C)c2cccc(-c3ccc([C@H]4CC[C@H](CC)CC4)cc3)c2)CC1,BVBMFCYYNJWBGL-MEELFCDTSA-N
rxn:4:204066:224877,Cc1cc(C(=O)N2CCC(N(C)C)CC2)cc(-c2ccc(COC3CCCCC3)cc2)c1,XMDQDRPDBXZCMN-UHFFFAOYSA-N
rxn:4:204091:224331,Cc1cc(CN2CCC(N(C)C)CC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,ZHKGITFXONXEBX-UHFFFAOYSA-N
rxn:4:206925:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCN(C)CC4)c3Cl)cc2)CC1,UWFBPAOTIMVZJK-HZCBDIJESA-N
rxn:4:207037:224056,CCC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCCN(C)CC4)c3)c(F)c2)CC1,DSWOJLRRVRDSDE-HCGLCNNCSA-N
rxn:4:207037:225070,CN1CCCN(Cc2cccc(-c3ccc(-c4ccc(F)cc4)c(F)c3)c2)CC1,TVEJCGMSFWTZLZ-UHFFFAOYSA-N
rxn:4:207037:225407,CN1CCCN(Cc2cccc(-c3ccc(C4CCCCCC4)cc3)c2)CC1,ZPJPARVHNNNQNE-UHFFFAOYSA-N
rxn:4:207037:225451,CN1CCCN(Cc2cccc(-c3ccc(SC4CCCCC4)cc3)c2)CC1,YQNKAPMRJCUERJ-UHFFFAOYSA-N
rxn:4:207039:223847,CCCCCC1CCC(c2ccc(-c3cccc(C(C)N4CCN(C)CC4)c3)cc2)CC1,QRKBCKPVZCLMNN-UHFFFAOYSA-N
rxn:4:213978:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cc(C(=O)OC(C)(C)C)cc(N4CCN(C)CC4)n3)cc2)CC1,AUELZWMLCGHCND-SOAUALDESA-N
rxn:4:221121:223728,CCCCCC1CCC(c2ccc(-c3ccc4c(ccn4CC(=O)N4CCN(CC(=O)N5CCN(C)CC5)CC4)c3)c(F)c2)CC1,INNGOQXRFFKCPS-UHFFFAOYSA-N
rxn:4:223673:203859,CN(C)C1CCN(Cc2ccc(-c3cccc(COc4cc(C(F)(F)F)ccc4Cl)c3)cc2)C1,BLYNQFYMOQEASA-UHFFFAOYSA-N
rxn:4:224049:202228,CCc1cc(OCc2ccccc2)ccc1-c1cc(C(C)C)cc(C(=O)N2CCN(C)CC2)c1OC,USMWKPUVKRIXLM-UHFFFAOYSA-N
rxn:4:224204:203859,CN(C)C1CCN(Cc2ccc(-c3c(F)cc(OCc4ccccc4)cc3F)cc2)C1,JHSPAAFVYIWABG-UHFFFAOYSA-N
rxn:4:224423:207053,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCCN(C)CC4)c(F)c3)cc2)CC1,ICDDMPANJAYHPY-YHBQERECSA-N
rxn:4:224846:207013,CCC1CCC(c2ccc(-c3cc(C(=O)N4CCN(C)CC4)ccc3C)cc2)CC1,XVGIDVRZXJLVGP-UHFFFAOYSA-N
rxn:4:225419:207037,CCOc1cc2ccccc2cc1-c1cccc(CN2CCCN(C)CC2)c1,FPWAFOBUUSBAQY-UHFFFAOYSA-N
rxn:5:195790:226212:227340,CON=C1CCc2cc(-c3cc(C4CC4)c(-c4ccc(C)c(C(=O)OC)c4)cn3)ccc21,OIAVETSQQKEIIQ-UHFFFAOYSA-N
rxn:4:173624:222615,CCOC(=O)c1cc(OCc2ccccc2)c2ccc(-c3cc(CC(C)C)cc(C4CCNCC4)c3)cc2c1,RZOQLCFQMMNGMU-UHFFFAOYSA-N
rxn:4:174377:222405,CCCCOc1ccc(-c2ccc(-c3cccc(C4NC(=O)NC4=O)c3)cc2)cc1,HHWHKDYJXZEXPK-UHFFFAOYSA-N
rxn:4:193164:224331,Fc1cc(CN2CCCC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,YAXSGFIRCDADMO-UHFFFAOYSA-N
rxn:4:201893:224000,CN1CCN(C(=O)CCc2ccc(-c3cnc(-c4cccc(C(F)(F)F)c4)c(Cl)c3)cc2)CC1,JKUCZVMWHFWFMT-UHFFFAOYSA-N
rxn:4:202161:226064,COc1cc(CN2CCC(N(C)C)CC2)ccc1-c1ccc(C2CCCCC2)cc1,BKSPCOXUSQFNMV-UHFFFAOYSA-N
rxn:4:202274:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc([C@H]4CN(Cc5ccccc5)C[C@@H]4N(C)C)cc3)cc2)CC1,OLHUDJBBEZPWEN-XGVJSCJCSA-N
rxn:4:202284:226064,COc1ccc(-c2ccc(C3CCCCC3)cc2)cc1CN1CCC(N2CCCC2)CC1,IQEMXQDKDCXTBQ-UHFFFAOYSA-N
rxn:4:203859:224867,CN(C)C1CCN(Cc2ccc(-c3ccc(OCC4CCCCC4)cc3)cc2)C1,LDHPTISWLZSYIB-UHFFFAOYSA-N
rxn:4:203859:226554,CCCOc1cc(F)c(-c2ccc(CN3CCC(N(C)C)C3)cc2)cc1F,BINHUFIXQDOASP-UHFFFAOYSA-N
rxn:4:204066:223701,Cc1cc(C(=O)N2CCC(N(C)C)CC2)cc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1,MKRNUNDQPDPZIN-UHFFFAOYSA-N
rxn:4:206311:224424,CCCC1CCC(c2ccc(-c3cccc(CN4CCCC4)n3)cc2)CC1,PJSIZBPZCGXXJM-UHFFFAOYSA-N
rxn:4:206886:224390,CN1CCN(C(=O)c2cc(F)c(F)c(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c2)CC1,FMZRUUVQIYGTHS-UHFFFAOYSA-N
rxn:4:206901:224053,Cc1cc(-c2ccc(CN3CCCN(C)CC3)o2)cc(C)c1OCc1ccccc1,UHCCTBCBGPTGTL-UHFFFAOYSA-N
rxn:4:206901:224421,CC(C)c1cc(C(C)C)c(-c2ccc(CN3CCCN(C)CC3)o2)c(C(C)C)c1,KBQIKOXVIQGNLT-UHFFFAOYSA-N
rxn:4:206916:224084,CN1CCN(Cc2ccc(Cl)c(-c3ccc(OCc4cccc(C#N)c4)cc3)c2)CC1,MYAUIKAIZKGYTB-UHFFFAOYSA-N
rxn:4:207036:224870,CN1CCCN(Cc2ccc(-c3cccc(OCc4ccccc4)c3)cc2)CC1,YDIMYNZLDKWTOZ-UHFFFAOYSA-N
rxn:4:207037:224259,CN1CCCN(Cc2cccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c2)CC1,MKEJWWUYYSCHAZ-UHFFFAOYSA-N
rxn:4:207037:224526,CN1CCCN(Cc2cccc(-c3ccc(COc4ccccc4Cl)cc3)c2)CC1,NSWVTMURROCUHK-UHFFFAOYSA-N
rxn:4:207037:225404,Cc1cc(-c2cccc(CN3CCCN(C)CC3)c2)ccc1-c1ccccc1,HKEGFRQSYSQEBZ-UHFFFAOYSA-N
rxn:4:207037:225559,CN1CCCN(Cc2cccc(-c3ccc(OCC4CCOC4)cc3)c2)CC1,KTQZKEFDDRESOC-UHFFFAOYSA-N
rxn:4:207053:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCCN(C)CC4)c(F)c3)cc2)CC1,CIUWXAPMXXCROK-RQNOJGIXSA-N
rxn:4:207794:224424,CCCC1CCC(c2ccc(-c3cc(CN4CCN(C)CC4)cc4c3OCC4)cc2)CC1,VMIOIIKIFRCCSB-UHFFFAOYSA-N
rxn:4:207856:224423,CCC[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)CCCC4N3CCN(C(C)C)CC3)cc2)CC1,YUEDSARESNCISF-UCUGXQJVSA-N
rxn:4:207856:224424,CCCC1CCC(c2ccc(-c3ccc4c(c3)CCCC4N3CCN(C(C)C)CC3)cc2)CC1,YUEDSARESNCISF-UHFFFAOYSA-N
rxn:4:221121:223473,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5cccc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c5)ccc43)CC2)CC1,FXYHCIBTPJGNQO-UHFFFAOYSA-N
rxn:4:222389:173552,CC(C)(C)OC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1,WTMVGDCFAHJSDA-UHFFFAOYSA-N
rxn:4:222623:184056,CCC(C)c1cc(-c2ccc(OC3CCN(C(=O)OC(C)(C)C)CC3)cc2OC)cc(C2CCNCC2)n1,DTNUWRQZQBANHW-UHFFFAOYSA-N
rxn:4:222623:185496,CCC(C)c1cc(-c2ccc3c(c2)c(C(=O)OC)cn3C(=O)OC(C)(C)C)cc(C2CCNCC2)n1,KIRLQGSUKIBNAM-UHFFFAOYSA-N
rxn:4:224056:206916,CCC[C@H]1CC[C@H](c2ccc(-c3cc(CN4CCN(C)CC4)ccc3Cl)c(F)c2)CC1,KAPWYQOYVZHCHQ-AQYVVDRMSA-N
rxn:4:224211:203859,CN(C)C1CCN(Cc2ccc(-c3cccc(OCc4cccc(F)c4F)c3)cc2)C1,OMEWFOOTVKRSSO-UHFFFAOYSA-N
rxn:4:224846:206049,CCC1CCC(c2ccc(-c3cnc(C)c(C(=O)N(C)C)c3)cc2)CC1,ODBJDNQCQKWHFF-UHFFFAOYSA-N
rxn:5:195308:227707:228456,COc1nc(-c2ccccc2OC(F)(F)F)ccc1-c1cnc(SC)nc1OC,LTPSWAZDJPLLCU-UHFFFAOYSA-N
rxn:4:173494:222389,CCOC(=O)CC(c1ccccc1)c1ccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)cc1,FIOWMULLLANOAY-UHFFFAOYSA-N
rxn:4:173601:222630,CCCCCCOc1ccc2cc(-c3cc(C4CCC4)nc(C4CCNCC4)c3)ccc2c1,GPBREJWJZMAGCS-UHFFFAOYSA-N
rxn:4:174251:222389,CCCCCc1ccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)cc1CC,OTUIQFZOTYAPLO-UHFFFAOYSA-N
rxn:4:174496:224178,COc1cccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3cccc(OCCN4CCN(C)CC4)c3)c2)c1,QXQHBSLMVZEYAI-UHFFFAOYSA-N
rxn:4:183995:222389,Cc1cc(CN(C(=O)OC(C)(C)C)C2CCC2)cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1,JKDPEMDCCZSXCX-UHFFFAOYSA-N
rxn:4:189775:224331,FC(F)(F)c1ccc(-c2ccc(-c3ccc(CCN4CCCC4)cc3)cn2)cc1,CZYXNXANARKGEG-UHFFFAOYSA-N
rxn:4:201988:224034,CCCCc1ccc(-c2ccc(-c3cccc(CN4CCN(C)CC4)c3OCC)cc2)cc1,GRNNRYITSQYGGQ-UHFFFAOYSA-N
rxn:4:201989:224052,CCCc1ccc(-c2ccc(-c3cc(CN4CCN(C)CC4)ccc3OCC)c(F)c2)cc1,VYLXUYGEIBWFEG-UHFFFAOYSA-N
rxn:4:202008:224048,CCCOc1ccc(-c2ccc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)cc2)cc1,FYINEQDUPRVGSD-UHFFFAOYSA-N
rxn:4:202187:223892,CN1CCN(CCCOc2ccc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)cc2)CC1,NREVRSUOBNSKNO-UHFFFAOYSA-N
rxn:4:202274:224877,CN(C)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(-c2ccc(COC3CCCCC3)cc2)cc1,IPBYKDHDZMJICU-ZWXJPIIXSA-N
rxn:4:202341:226109,CC(C)N1CCN(Cc2cc(-c3ccc(OCC(C)(C)C)cc3)cc(C(C)(C)C)c2)CC1,PMSPJSUSWWGEHP-UHFFFAOYSA-N
rxn:4:203859:224014,CN(C)C1CCN(Cc2ccc(-c3cnc(-c4cccc(C(F)(F)F)c4)nc3Cl)cc2)C1,IKFWZWGIQLYMFV-UHFFFAOYSA-N
rxn:4:203859:225427,CCCCOc1c(C)cc(-c2ccc(CN3CCC(N(C)C)C3)cc2)cc1C,QOFNKWNIEBWOJC-UHFFFAOYSA-N
rxn:4:203883:223847,CCCCCC1CCC(c2ccc(-c3ccc(OC)c(C(=O)N4CCN(C)CC4)c3)cc2)CC1,NGJZWTXXXLXIJB-UHFFFAOYSA-N
rxn:4:203898:224526,COc1cc(C(=O)N2CCN(C)CC2)ccc1-c1ccc(COc2ccccc2Cl)cc1,XRYRPEXYLVIRLN-UHFFFAOYSA-N
rxn:4:204070:224054,Cc1ccc(C(=O)N2CCC(N(C)C)CC2)cc1-c1ccc(-c2ccc(OC(C)C)cc2)cc1,SNJJXCXLIYTRLD-UHFFFAOYSA-N
rxn:4:206902:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCN(C)CC4)c3)cc2)CC1,YCLUQIMWMIQRRS-YOCNBXQISA-N
rxn:4:206928:223847,CCCCCC1CCC(c2ccc(-c3ccc(F)c(CN4CCN(C)CC4)c3)cc2)CC1,GECDXCCKXNVLHL-UHFFFAOYSA-N
rxn:4:207037:224331,CN1CCCN(Cc2cccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c2)CC1,HBEFDSLTVLGIEW-UHFFFAOYSA-N
rxn:4:207037:224744,CN1CCCN(Cc2cccc(-c3cc(Cl)c(C(=O)OC(C)(C)C)cc3F)c2)CC1,SWXZICNOAMRIHH-UHFFFAOYSA-N
rxn:4:207037:224899,COc1ccccc1-c1ccc(-c2cccc(CN3CCCN(C)CC3)c2)cc1,FXJHPFTUGCUYGS-UHFFFAOYSA-N
rxn:4:207049:224859,Cc1cc(CN2CCN(C)CC2)cc(-c2ccc3c(c2)C(=O)c2ccccc2-3)c1,TZRKWWUPPYBULQ-UHFFFAOYSA-N
rxn:4:207049:224877,Cc1cc(CN2CCN(C)CC2)cc(-c2ccc(COC3CCCCC3)cc2)c1,NXRKMVUWFVMHSS-UHFFFAOYSA-N
rxn:4:208009:224846,C#Cc1cnc(-c2ccc(C3CCC(CC)CC3)cc2)nc1,IOIMMNZUGCVKGO-UHFFFAOYSA-N
rxn:4:212843:226886,CN1CCN(c2ccc(-c3cc(F)c(C(F)(F)F)c(F)c3)c3c2C[C@H](N(Cc2ccccc2)Cc2ccccc2)CC3)CC1,DSENCANHUYICCX-MUUNZHRXSA-N
rxn:4:214079:224052,CCCc1ccc(-c2ccc(-c3ccc(CN4CCN(C(C)C)CC4)c(N4CCCC4)c3)c(F)c2)cc1,HSJTXLPOAGOQDT-UHFFFAOYSA-N
rxn:4:222126:225452,CN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(-c3ccc(OC4C=CCCC4)cc3)cc2)CC1,XBTIZRPJOYCHNB-UHFFFAOYSA-N
rxn:4:223798:206916,CN1CCN(Cc2ccc(Cl)c(-c3ccc(COc4cccc(C(F)(F)F)c4)cc3)c2)CC1,PTHUPECXJZPZCA-UHFFFAOYSA-N
rxn:4:224035:206126,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(-c4cncnc4)cc3OC)cc2)CC1,SZWCKICOJLGKQU-MEMLXQNLSA-N
rxn:4:224035:206925,CCCC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCN(C)CC4)c3Cl)cc2)CC1,MOMWIUWORFOAMS-YHBQERECSA-N
rxn:4:224708:203859,CN(C)C1CCN(Cc2ccc(-c3ccc4cc(OC(F)(F)F)ccc4c3)cc2)C1,SVKQSARBZVGKDT-UHFFFAOYSA-N
rxn:4:224854:207037,Cc1cc(-c2ccccc2)cc(C)c1-c1cccc(CN2CCCN(C)CC2)c1,VVABZRFKXRFQHW-UHFFFAOYSA-N
rxn:5:195315:227708:228469,COc1cc(-c2cc([N+](=O)[O-])cnc2C)ncc1-c1ccc(OC(F)(F)F)cc1,CTOIKTWEQABRNX-UHFFFAOYSA-N
rxn:4:173292:222688,COCCSCC(=O)c1cccc(-c2ccc(C(=O)Nc3ccccn3)c(F)c2)c1,AGMMXDVGDXLUKF-UHFFFAOYSA-N
rxn:4:173309:222689,CCOCCCOc1cccc(-c2ccc(C(=O)Nc3ccc(Cl)cn3)cc2)c1,VZTJZZBWHZQLGH-UHFFFAOYSA-N
rxn:4:173393:222630,CCCOc1ccc(C(=O)OCC)cc1-c1cc(C2CCC2)nc(C2CCNCC2)c1,FNLARTDWGXMKNK-UHFFFAOYSA-N
rxn:4:173504:222640,CCCCCOc1ccc(-c2ccc(-c3cccc(C(=O)NCc4cccnc4)c3)cc2)cc1,UNQZUABDNFPQQY-UHFFFAOYSA-N
rxn:4:173508:222622,CCC(C)c1cc(-c2ccc(OCCOC3CCCCO3)c(OC)c2)cc(C2CCCNC2)n1,CMVGQONFHGTQLY-UHFFFAOYSA-N
rxn:4:178362:224496,CCCC1CCC(c2ccc(-c3cccc(CN4CCN(CC)CC4)c3)cc2)CC1,XDSXUMNXDXHUKP-UHFFFAOYSA-N
rxn:4:182095:224973,CC1CCC(c2ccc(-c3cccc(CN4CCN(C)CC4)c3)cc2)CC1,CEANUTSDOOBTEM-UHFFFAOYSA-N
rxn:4:193604:224331,O=S1(=O)CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c(F)c2)CC1,HXWVZVBNMRMGFZ-UHFFFAOYSA-N
rxn:4:200880:223676,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4cc(OCc5ccccc5)cc(C(F)(F)F)c4F)cc3)CC2)CC1,MLFNEBSSVZTBEA-UHFFFAOYSA-N
rxn:4:200880:224516,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4cc(Cl)ccc4OCc4ccccc4)cc3)CC2)CC1,FZRUJDQLMBKVMJ-UHFFFAOYSA-N
rxn:4:201150:224192,CCN1CCN(Cc2ccc(F)cc2-c2ccc3c(c2)CCN(CC2CCN(C(=O)OC(C)(C)C)CC2)C3)CC1,ZSTGTUSTGYJDQY-UHFFFAOYSA-N
rxn:4:202067:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cc(F)ccc3CC(=O)N3CCN(C(C)C)CC3)cc2)CC1,RPMYZELOOFOCAK-DIVCQZSQSA-N
rxn:4:202092:224054,CC(C)Oc1ccc(-c2ccc(-c3ccc(CCN4CCC(N(C)C)CC4)cc3)cc2)cc1,HKGQVEVCJUMRIT-UHFFFAOYSA-N
rxn:4:203859:224890,CN(C)C1CCN(Cc2ccc(-c3cc(C4CC4)cc(N4CCCC4)c3)cc2)C1,QXNMTJBINHHMON-UHFFFAOYSA-N
rxn:4:203919:224692,COc1ccc(CN2CCN(C)CC2)cc1-c1ccc(-c2cccc([N+](=O)[O-])c2)cc1,VFMWRZMFMXYPDS-UHFFFAOYSA-N
rxn:4:204066:226092,CCCCOc1ccc(-c2cc(C)cc(C(=O)N3CCC(N(C)C)CC3)c2)c(C)c1,DBVGZRYQKNTACT-UHFFFAOYSA-N
rxn:4:206901:224072,COCCCOc1ccc2cc(-c3ccc(CN4CCCN(C)CC4)o3)ccc2c1,JOXVHZAABXMQKJ-UHFFFAOYSA-N
rxn:4:206903:224061,CCCC1CCC(c2ccc(-c3ccc(CN4CCN(C)CC4)cc3)c(F)c2)CC1,LOBURCORSHLCBD-UHFFFAOYSA-N
rxn:4:206905:224430,CCC(C)Oc1ccc2cc(-c3cncc(CN4CCCCCC4)c3)ccc2c1,ZMTQIIPTZVXORG-UHFFFAOYSA-N
rxn:4:206916:223803,CN1CCN(Cc2ccc(Cl)c(-c3cccc(OCc4cccc(C(F)(F)F)c4)c3)c2)CC1,PQEHCVOPZLAQKN-UHFFFAOYSA-N
rxn:4:206916:224928,COC(=O)c1ccc2cc(-c3cc(CN4CCN(C)CC4)ccc3Cl)ccc2c1,HYPDFIFGVIWIJE-UHFFFAOYSA-N
rxn:4:206917:224390,CN1CCN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c(Cl)c2)CC1,BMCOZDFFEFFUSQ-UHFFFAOYSA-N
rxn:4:207013:224848,CC[C@H]1CC[C@H](c2ccc(-c3cc(C(=O)N4CCN(C)CC4)ccc3C)cc2)CC1,XVGIDVRZXJLVGP-HZCBDIJESA-N
rxn:4:207036:226915,CN1CCCN(Cc2ccc(-c3ccc(C4CCCC4)cc3)cc2)CC1,JSAJNOMDXQNOER-UHFFFAOYSA-N
rxn:4:207048:224848,CC[C@H]1CC[C@H](c2ccc(-c3cncc(CC4CCCN(C)CC4)c3)cc2)CC1,GUDSXKRYJOSRIQ-OXOYWMMMSA-N
rxn:4:212710:224424,CCCC1CCC(c2ccc(-c3ccc(CC(=O)N4CCC(COc5ncnc(C)c5C)CC4)cc3)cc2)CC1,GKJLXBUVAUQQFC-UHFFFAOYSA-N
rxn:4:214082:224848,CC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(C(C)C)CC4)c(N4CCOCC4)c3)cc2)CC1,KSZHVGZZGNYKIO-MCZWQBSQSA-N
rxn:4:222389:173631,CCOC(=O)c1c(C)oc2cc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)c(OCc3cccc(F)c3)cc12,BUEIJUYECYDZMO-UHFFFAOYSA-N
rxn:4:224035:206901,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCCN(C)CC4)o3)cc2)CC1,JBXUEEQTLUGSIS-YHBQERECSA-N
rxn:4:224035:206934,CCCC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCN(C)CC4)c3F)cc2)CC1,ZVAYVYZJSICTPF-YHBQERECSA-N
rxn:4:225333:207037,CN1CCCN(Cc2cccc(-c3ccc(COCC(F)(F)F)c(F)c3)c2)CC1,NLCPSMUEIOGCAX-UHFFFAOYSA-N
rxn:4:225388:207037,CN1CCCN(Cc2cccc(-c3ccc4c(c3)Cc3ccccc3-4)c2)CC1,XPCGVRAGGZDRKX-UHFFFAOYSA-N
rxn:5:189321:228527:223287,CNS(=O)(=O)c1ccc(-c2ccc(-c3cccc4c3OCC4)nc2C(=O)OC(C)(C)C)cc1,KVRRQRVOQRMDGQ-UHFFFAOYSA-N
rxn:4:173331:222689,COCC(Oc1ccc(-c2ccc(C(=O)Nc3ccc(Cl)cn3)cc2)c(F)c1)C(=O)OC,RMGFJVMIASMHRW-UHFFFAOYSA-N
rxn:4:173375:222628,CCCCCCOc1ccc(-c2cc(C3CCC3)nc(C3CCCNC3)c2)cc1,UPGDZLLQSNKOQU-UHFFFAOYSA-N
rxn:4:173496:222615,COC(OC)c1cc(-c2cc(CC(C)C)cc(C3CCNCC3)c2)ccc1OCc1ccccc1,HDTVZRSEATUPPL-UHFFFAOYSA-N
rxn:4:173560:222616,COC(=O)c1cc(-c2cccc(OCc3ccccc3)c2)ccc1-c1cc(C2CCNCC2)cc(C(C)(C)C)c1,YOCUWEHMWZVSES-UHFFFAOYSA-N
rxn:4:193153:224331,FC(F)(F)c1ccc(-c2ccc(-c3ccc(CN4CCCC4)cc3Cl)cn2)cc1,OXJQEGNLWHEMJT-UHFFFAOYSA-N
rxn:4:201988:224036,CCOc1c(CN2CCN(C)CC2)cccc1-c1ccc(-c2ccc(C(C)(C)C)cc2)cc1,KFXHIBAEONLXLS-UHFFFAOYSA-N
rxn:4:202274:224423,CCC[C@H]1CC[C@H](c2ccc(-c3ccc([C@H]4CN(Cc5ccccc5)C[C@@H]4N(C)C)cc3)cc2)CC1,RZVWXJDYCXZJEW-XEIXRKGVSA-N
rxn:4:203859:224138,Cc1cc(-c2ccc(CN3CCC(N(C)C)C3)cc2)ccc1OCc1cccc(Cl)c1,QPHBUIMBSSATMG-UHFFFAOYSA-N
rxn:4:203859:224530,CN(C)C1CCN(Cc2ccc(-c3cccc(COc4cccc(Cl)c4)c3)cc2)C1,UVXHRFQJEINENL-UHFFFAOYSA-N
rxn:4:203859:225310,CN(C)C1CCN(Cc2ccc(-c3cc(C(F)(F)F)c(Cl)cc3C3CC3)cc2)C1,KZSUZTCCGFRDHO-UHFFFAOYSA-N
rxn:4:203861:224348,CN1CCN(CCc2ccc(-c3ccc(-c4cccc(C(F)(F)F)c4)nc3)cc2)CC1,LJJKBNVERHWDCN-UHFFFAOYSA-N
rxn:4:203898:224851,COc1cc(C(=O)N2CCN(C)CC2)ccc1-c1ccc(C=Cc2ccccc2)cc1,SCQFYRJEJWNWOW-UHFFFAOYSA-N
rxn:4:204066:226098,CCCCOc1ccc(-c2cc(C)cc(C(=O)N3CCC(N(C)C)CC3)c2)cc1C,PQIJGXNAPVLKDL-UHFFFAOYSA-N
rxn:4:204094:224846,CCC1CCC(c2ccc(-c3cc(C)cc(CN4CCN(C(C)C)CC4)c3)cc2)CC1,BOFIXEDPWRXUDI-UHFFFAOYSA-N
rxn:4:206881:224013,Cc1cc(C)c(S(=O)(=O)n2ccnc2C)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,XATUPDVIXKWUIV-UHFFFAOYSA-N
rxn:4:206916:224390,CN1CCN(Cc2ccc(Cl)c(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c2)CC1,YLGOXQRSCNHPAQ-UHFFFAOYSA-N
rxn:4:207031:224424,CCCC1CCC(c2ccc(-c3cccc(C4CCN(C(C)C)CC4)n3)cc2)CC1,ZNDPWGAXKLBFDJ-UHFFFAOYSA-N
rxn:4:207036:224850,CN1CCCN(Cc2ccc(-c3ccc(/C=C/c4ccccc4)cc3)cc2)CC1,XBQNLTUGEUYIBF-CMDGGOBGSA-N
rxn:4:207037:225714,CCOCCOc1ccc(-c2cccc(CN3CCCN(C)CC3)c2)cc1Cl,MDXFDIDPRRLPKY-UHFFFAOYSA-N
rxn:4:208018:224846,CCC1CCC(c2ccc(-c3ccc(C#N)cn3)cc2)CC1,XPYOADBOHHGGRW-UHFFFAOYSA-N
rxn:4:213282:223847,CCCCCC1CCC(c2ccc(-c3cccc(N4CC(C(=O)N5CCC(Oc6ccncc6)CC5)CC4=O)c3)cc2)CC1,ADAZAUCFXUFBLK-UHFFFAOYSA-N
rxn:4:214058:224424,CCCC1CCC(c2ccc(-c3cncc(C(=O)N4CCC(N5CCC(OC)CC5)CC4)c3)cc2)CC1,SYLVYPVNRXXEKI-UHFFFAOYSA-N
rxn:4:214079:224422,CCCc1ccc(-c2ccc(-c3ccc(CN4CCN(C(C)C)CC4)c(N4CCCC4)c3)cc2)cc1,TZGKPSNWGAXBLZ-UHFFFAOYSA-N
rxn:4:222389:214832,COc1ccccc1N1CCN(c2ccc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)cn2)CC1,LGKGVPWILHGVIL-UHFFFAOYSA-N
rxn:4:223624:203859,Cc1cc(C(C)(C)C)ccc1OCc1cccc(-c2ccc(CN3CCC(N(C)C)C3)cc2)c1,HWNZLASOCRIJFF-UHFFFAOYSA-N
rxn:4:223879:214079,CCCc1ccc(-c2ccc(-c3ccc(CN4CCN(C(C)C)CC4)c(N4CCCC4)c3)c(F)c2F)cc1,HAJGKEOZYLLVNX-UHFFFAOYSA-N
rxn:4:224135:214079,COC(=O)c1ccc(-c2ccc(-c3ccc(CN4CCN(C(C)C)CC4)c(N4CCCC4)c3)cc2)cc1,FEBXAIUINXRYNY-UHFFFAOYSA-N
rxn:4:224424:206495,CCCC1CCC(c2ccc(-c3cncc(CN4CCOCC4)c3)cc2)CC1,XLRACFGODFUORF-UHFFFAOYSA-N
rxn:4:224525:207037,CN1CCCN(Cc2cccc(-c3cccc(COc4ccccc4Cl)c3)c2)CC1,WQBNAKKZNMTSQF-UHFFFAOYSA-N
rxn:4:224851:203859,CN(C)C1CCN(Cc2ccc(-c3ccc(C=Cc4ccccc4)cc3)cc2)C1,NFIHMJDCURZHBB-UHFFFAOYSA-N
rxn:5:180662:227800:229345,COC(=O)C1=Cc2cc(-c3ccno3)cc(-c3cc(F)nc(C(F)(F)F)c3)c2OC1,DZYPUOIPARZJDU-UHFFFAOYSA-N
rxn:4:173286:222689,COCCOc1cc(OC(F)(F)F)ccc1-c1ccc(C(=O)Nc2ccc(Cl)cn2)cc1,FHMLDPVKIRIUGZ-UHFFFAOYSA-N
rxn:4:173380:222622,CCCCCCSc1ccc(-c2cc(C(C)CC)nc(C3CCCNC3)c2)cc1,AWRUWLURZFVIGE-UHFFFAOYSA-N
rxn:4:173496:222631,COC(OC)c1cc(-c2cc(C3CCNCC3)nc(C(C)(C)C)c2)ccc1OCc1ccccc1,UIVUNCOHGMIESW-UHFFFAOYSA-N
rxn:4:173497:222622,CCC(C)c1cc(-c2cccc(OCc3ccc(OC)cc3)c2COC)cc(C2CCCNC2)n1,RZMJZORGUOWBMR-UHFFFAOYSA-N
rxn:4:173609:222622,CCOC(=O)c1c(-c2ccccc2)oc2cc(-c3cc(C(C)CC)nc(C4CCCNC4)c3)c(OC(C)=O)cc12,CZOVZOGGMHPMIT-UHFFFAOYSA-N
rxn:4:189900:224331,FC(F)(F)c1ccc(-c2ccc(-c3ccc(CCN4CCOCC4)cc3)cn2)cc1,SVNFCFYWFJEXEJ-UHFFFAOYSA-N
rxn:4:192812:224941,FC(F)(F)c1ccc(-c2ccc(-c3ccc(CCN4CCOCC4)cc3)nc2)cc1,PXTYXBQEGRTZLH-UHFFFAOYSA-N
rxn:4:192817:225591,Fc1ccc(CN2CCCC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,UZYRLRGEFUWIDL-UHFFFAOYSA-N
rxn:4:200592:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCN(CC)CC4)c3OCC)cc2)CC1,PHTQNFSMUDNWCT-SOAUALDESA-N
rxn:4:201518:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(C=NCCN(C)C)cc3)cc2)CC1,MJZVZHRYZZFHHW-HCGLCNNCSA-N
rxn:4:202019:224013,COc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(OC)c1C(=O)N1CCN(C)CC1,LHSPSRIJOJJHFQ-UHFFFAOYSA-N
rxn:4:202228:224034,CCCCc1ccc(-c2ccc(-c3cc(C(C)C)cc(C(=O)N4CCN(C)CC4)c3OC)cc2)cc1,NPGHVJXIWOXINX-UHFFFAOYSA-N
rxn:4:202274:224424,CCCC1CCC(c2ccc(-c3ccc([C@H]4CN(Cc5ccccc5)C[C@@H]4N(C)C)cc3)cc2)CC1,RZVWXJDYCXZJEW-YXVJXGJJSA-N
rxn:4:202341:225423,CC(C)N1CCN(Cc2cc(-c3ccc(CCCCN(C)C)cc3)cc(C(C)(C)C)c2)CC1,NKRHXNWGVYBZQM-UHFFFAOYSA-N
rxn:4:203856:224331,CCN1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CC1,SHXSIGZWAYZABI-UHFFFAOYSA-N
rxn:4:203859:224555,COc1cc(-c2ccc(CN3CCC(N(C)C)C3)cc2)ccc1Oc1ccccc1,SXUDHBJIUMRORE-UHFFFAOYSA-N
rxn:4:203859:225446,Cc1cc(OC2CCCC2)cc(-c2ccc(CN3CCC(N(C)C)C3)cc2)c1,AMFLATNCWPVVJZ-UHFFFAOYSA-N
rxn:4:203865:224846,CCC1CCC(c2ccc(-c3cccc(CN4CCN(CC)CC4)c3Cl)cc2)CC1,HZHKVZPVYBQUAV-UHFFFAOYSA-N
rxn:4:204003:225427,CCCCOc1c(C)cc(-c2ccc(CN3CCC(N(C)C)CC3)cc2Cl)cc1C,NVVKDLVOUBAFAP-UHFFFAOYSA-N
rxn:4:204065:224390,Cc1cc(C(=O)N2CCC(N(C)C)CC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,GUNSPDBDJBLQNO-UHFFFAOYSA-N
rxn:4:206885:224013,Cc1ccn(S(=O)(=O)c2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)c(C)cc2C)n1,PWWAWYLEDIDOLI-UHFFFAOYSA-N
rxn:4:207037:224072,COCCCOc1ccc2cc(-c3cccc(CN4CCCN(C)CC4)c3)ccc2c1,OSCXGQIDNAKSHY-UHFFFAOYSA-N
rxn:4:207198:224424,CCCC1CCC(c2ccc(-c3cnc4c(C(=O)OC)c[nH]c4c3)cc2)CC1,KHNMCFGMOCQMLL-UHFFFAOYSA-N
rxn:4:221121:226986,CCCCSc1ccc(-c2ccc3c(ccn3CC(=O)N3CCN(CC(=O)N4CCN(C)CC4)CC3)c2)cc1,PSJDROSKSTUXKR-UHFFFAOYSA-N
rxn:4:221193:224056,CCC[C@H]1CC[C@H](c2ccc(-c3cnc(OCC4CCCN(C(=O)N5CCN(C)CC5)C4)nc3)c(F)c2)CC1,NCJVAATZOVGYCY-ANRZFKABSA-N
rxn:4:221197:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cccc(N4CC(C(=O)N5CC(c6nc(-c7ccncc7)no6)C5)CC4=O)c3)cc2)CC1,QSPWDADKXOTJFW-DWPDUTPCSA-N
rxn:4:222389:174315,CCOc1cc(C(=O)OC(C)(C)C)ccc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,XPXRQGIJIXVZJC-UHFFFAOYSA-N
rxn:4:224538:203859,CN(C)C1CCN(Cc2ccc(-c3cccc(OCc4ccccc4F)c3)cc2)C1,FHWFBPUCURLMTL-UHFFFAOYSA-N
rxn:4:224549:203859,CN(C)C1CCN(Cc2ccc(-c3ccccc3OCc3ccccc3Cl)cc2)C1,UKDWOFSJFDBIQV-UHFFFAOYSA-N
rxn:4:224846:206925,CCC1CCC(c2ccc(-c3cccc(CN4CCN(C)CC4)c3Cl)cc2)CC1,VJCMVMDTJXLHMN-UHFFFAOYSA-N
rxn:4:224851:206916,CN1CCN(Cc2ccc(Cl)c(-c3ccc(C=Cc4ccccc4)cc3)c2)CC1,WMOPIEYZJQLIAW-UHFFFAOYSA-N
rxn:4:225617:207037,CN1CCCN(Cc2cccc(-c3ccc(OC4CCCCO4)cc3)c2)CC1,KJMJGGGJZCRGHY-UHFFFAOYSA-N
rxn:5:195448:228727:227868,COc1ncc(C)cc1-c1ccnc(-c2ccc3c(c2)OCCC3)c1C(C)=O,MRKLIMCOTCLWPQ-UHFFFAOYSA-N
rxn:4:173292:222689,COCCSCC(=O)c1cccc(-c2ccc(C(=O)Nc3ccc(Cl)cn3)cc2)c1,NQMAVNOEBLOWLY-UHFFFAOYSA-N
rxn:4:173363:222628,CCOC(=O)c1cc(C(=O)OCC)cc(-c2cc(C3CCC3)nc(C3CCCNC3)c2)c1,OVEWCXQGACRGJS-UHFFFAOYSA-N
rxn:4:173498:222628,COC(OC)c1cc(OCc2ccccc2)cc(-c2cc(C3CCC3)nc(C3CCCNC3)c2)c1,GRDPQINKWCTZCX-UHFFFAOYSA-N
rxn:4:174490:222389,CC1(C)COC(CCCC(=O)c2cccc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)c2)OC1,YVURPKODOABORE-UHFFFAOYSA-N
rxn:4:176078:222389,Fc1cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)ccc1-c1ccc(OCc2ccccc2)cc1,CUSVJYVJUCLXTD-UHFFFAOYSA-N
rxn:4:184571:225701,CCOC(=O)c1c(C#N)ccc(-c2ccc(-c3cccc(F)c3)nc2)c1OC,ZPNIGAXZOXMGJQ-UHFFFAOYSA-N
rxn:4:192812:224973,CN1CCN(Cc2cccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cn3)c2)CC1,OFNGJTREGSJFMR-UHFFFAOYSA-N
rxn:4:192817:225587,FC(F)(F)c1ccc(-c2ccc(-c3cccc(CN4CCOCC4)c3)cn2)cc1,JUUFAZNDVLVJBQ-UHFFFAOYSA-N
rxn:4:200880:224211,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4cccc(OCc5cccc(F)c5F)c4)cc3)CC2)CC1,WEHJAYFNLMCRSW-UHFFFAOYSA-N
rxn:4:202161:223865,COc1cc(CN2CCC(N(C)C)CC2)ccc1-c1cc(C(C)C)ccc1OCc1ccccc1,IZODTMOYRYPLJU-UHFFFAOYSA-N
rxn:4:202190:223892,CN1CCN(CCCOc2ccc(-c3ccn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)CC1,DADQMGGQCISVLN-UHFFFAOYSA-N
rxn:4:203859:225388,CN(C)C1CCN(Cc2ccc(-c3ccc4c(c3)Cc3ccccc3-4)cc2)C1,DYUWIITUQQIXGH-UHFFFAOYSA-N
rxn:4:203865:224902,CCN1CCN(Cc2cccc(-c3ccc(-c4ccccc4)c(OC)c3)c2Cl)CC1,ROJKLYHNMJFNIF-UHFFFAOYSA-N
rxn:4:204032:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(C4(C(=O)N5CCN(C)CC5)CC4)cc3)cc2)CC1,XPCRBSUQLIBBNW-DIVCQZSQSA-N
rxn:4:204140:224126,CCN1CCN(C(C)c2cccc(-c3cc(CN4CCN(C)CC4)cc(C(C)(C)C)c3)c2)CC1,IHDMSYHFEQKMOW-UHFFFAOYSA-N
rxn:4:206901:224022,CN1CCCN(Cc2ccc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)o2)CC1,WATZNAKNIFUJDX-UHFFFAOYSA-N
rxn:4:206902:224056,CCC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCN(C)CC4)c3)c(F)c2)CC1,WRMBBSJNYBYQFR-AFARHQOCSA-N
rxn:4:206917:224846,CCC1CCC(c2ccc(-c3ccc(CN4CCN(C)CC4)cc3Cl)cc2)CC1,FNYLRKQIBNCADZ-UHFFFAOYSA-N
rxn:4:206927:224423,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(C)CC4)c(F)c3)cc2)CC1,QRGZYXAGLJBVSA-HZCBDIJESA-N
rxn:4:207030:224867,CN1CCCC(Cc2cccc(-c3ccc(OCC4CCCCC4)cc3)n2)CC1,ADZBEKDYANPXFO-UHFFFAOYSA-N
rxn:4:207036:223847,CCCCCC1CCC(c2ccc(-c3ccc(CN4CCCN(C)CC4)cc3)cc2)CC1,ZZCDZIIBPYYIRZ-UHFFFAOYSA-N
rxn:4:207036:224871,CN1CCCN(Cc2ccc(-c3cccc(SCc4ccccc4)c3)cc2)CC1,ZPEUCQHOZJRTHJ-UHFFFAOYSA-N
rxn:4:207037:224692,CN1CCCN(Cc2cccc(-c3ccc(-c4cccc([N+](=O)[O-])c4)cc3)c2)CC1,STYPHRGRZIDFON-UHFFFAOYSA-N
rxn:4:207037:224913,Cc1cc(Oc2ccccc2)ccc1-c1cccc(CN2CCCN(C)CC2)c1,AFKKUYBPEKTUPJ-UHFFFAOYSA-N
rxn:4:207048:224860,CCCOc1ccc2cc(-c3cncc(CC4CCCN(C)CC4)c3)ccc2c1,FXOJGHCJARNPJJ-UHFFFAOYSA-N
rxn:4:207048:224861,CC(C)Oc1ccc2cc(-c3cncc(CC4CCCN(C)CC4)c3)ccc2c1,XNZAKCJSTNDBGP-UHFFFAOYSA-N
rxn:4:214063:224044,Cc1cc(C(=O)CN2CCN(C)CC2)c(C)n1-c1ccc(-c2ccc(CCOCc3ccccc3)cc2)cc1,GXDVBERGEMNOOS-UHFFFAOYSA-N
rxn:4:222389:183956,CN(C)CCOC(C)(c1ccccc1)c1ccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)cc1,UXQOIJCFNDNCQH-UHFFFAOYSA-N
rxn:4:222389:185495,COC(=O)c1cn(C(=O)OC(C)(C)C)c2cc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)ccc12,RVKGOYYMXOBABS-UHFFFAOYSA-N
rxn:4:223861:203859,CCCCOc1ccc(-c2ccc(-c3ccc(CN4CCC(N(C)C)C4)cc3)cc2)cc1,BOGADWAYQDXAMY-UHFFFAOYSA-N
rxn:4:224035:207039,CCCC[C@H]1CC[C@H](c2ccc(-c3cccc(C(C)N4CCN(C)CC4)c3)cc2)CC1,ITQBSSHCCKSGPD-FBQBJMIQSA-N
rxn:4:224423:207176,CCC[C@H]1CC[C@H](c2ccc(-c3cc(C(=O)OC)c4cc[nH]c4n3)cc2)CC1,KIHGQYRBXCIKEM-QAQDUYKDSA-N
rxn:4:224601:206916,CN1CCN(Cc2ccc(Cl)c(-c3ccc4c(cnn4C4CCCCO4)c3)c2)CC1,GABQGYZLJFNFCD-UHFFFAOYSA-N
rxn:4:224846:207351,CCC1CCC(c2ccc(-c3nc4[nH]cc(C(C)=O)c4cc3OC)cc2)CC1,NUEZPPFRYIGCDJ-UHFFFAOYSA-N
rxn:4:173466:222622,CCC(C)c1cc(-c2cccc(OCC(=O)OCc3ccccc3)c2C)cc(C2CCCNC2)n1,KAXCYNWPAOZXSQ-UHFFFAOYSA-N
rxn:4:173514:222616,COc1ccc(COc2cc(OC)c(-c3cc(C4CCNCC4)cc(C(C)(C)C)c3)cc2OC)cc1,VUGDWZNHZXOCKM-UHFFFAOYSA-N
rxn:4:173514:222628,COc1ccc(COc2cc(OC)c(-c3cc(C4CCC4)nc(C4CCCNC4)c3)cc2OC)cc1,OTWOCWUTAVLFQD-UHFFFAOYSA-N
rxn:4:173823:222389,CCOCCOc1ccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)cc1Cl,AQPXBIHFWSYVKG-UHFFFAOYSA-N
rxn:4:174232:222389,O=C(CCC(=O)c1ccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)cc1)c1ccc(F)cc1,VBOFJHHWFYAQOY-UHFFFAOYSA-N
rxn:4:188801:224331,Cc1cc(OCC#N)cc(C)c1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,MGFILNZQNVXRPW-UHFFFAOYSA-N
rxn:4:188836:224331,FC(F)(F)c1ccc(-c2ccc(-c3ccc(OCC4CCO4)cn3)cn2)cc1,ACGJBABMSLPDNI-UHFFFAOYSA-N
rxn:4:189411:224331,CN(Cc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1)C1CC1,SMOSNUGMXCVJBL-UHFFFAOYSA-N
rxn:4:189540:224331,COC1CN(Cc2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)ccc2Cl)C1,COTYHCKBCFHWFJ-UHFFFAOYSA-N
rxn:4:189601:224331,Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1C(=O)ON1C(=O)CCC1=O,ODHVQEHJUPQZFP-UHFFFAOYSA-N
rxn:4:190653:224331,COC(=O)Cc1c(F)cc2ncc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2c1F,CTGPFBSCLOFEMD-UHFFFAOYSA-N
rxn:4:190752:224331,COc1cc(C=C[N+](=O)[O-])c2c(c1-c1ccc(-c3ccc(C(F)(F)F)cc3)nc1)CCCO2,JVJXQFLSAPWRLR-UHFFFAOYSA-N
rxn:4:192722:224331,Fc1cc(CN2CCC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,GWGXFAURSASVET-UHFFFAOYSA-N
rxn:4:202019:224034,CCCCc1ccc(-c2ccc(-c3ccc(OC)c(C(=O)N4CCN(C)CC4)c3OC)cc2)cc1,HKWFESQMBRBTIC-UHFFFAOYSA-N
rxn:4:203807:223847,CCCCCC1CCC(c2ccc(-c3cccc(CC(=O)N4CCN(C)CC4)c3)cc2)CC1,FXEZFNRSSDLUPA-UHFFFAOYSA-N
rxn:4:203859:224139,Cc1cc(OCc2cccc(Cl)c2)ccc1-c1ccc(CN2CCC(N(C)C)C2)cc1,SJLAYSJSLQPLDQ-UHFFFAOYSA-N
rxn:4:203991:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCN(C(C)C)CC4)c3)cc2)CC1,OITLSLXDWKYTQJ-DUYHBEBVSA-N
rxn:4:203993:224846,CCC1CCC(c2ccc(-c3ccc(CN4CCC(N(C)C)CC4)cc3)cc2)CC1,TZMZVSWEJNXBOY-UHFFFAOYSA-N
rxn:4:204007:224331,CN(C)C1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c(F)c2)CC1,GYJUZJNZGQKVMM-UHFFFAOYSA-N
rxn:4:206916:224969,Cc1cc(-c2cc(CN3CCN(C)CC3)ccc2Cl)ccc1C(=O)OC(C)(C)C,HVCUIQGBNKWYJF-UHFFFAOYSA-N
rxn:4:206925:224441,CCOc1ccc(-c2ccc(-c3cccc(CN4CCN(C)CC4)c3Cl)cc2)cc1,HGQZTWFVKIZGNX-UHFFFAOYSA-N
rxn:4:207030:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cccc(CC4CCCN(C)CC4)n3)cc2)CC1,BPNUUBUIHJYIQS-GLQXSRQHSA-N
rxn:4:207036:224853,CN1CCCN(Cc2ccc(-c3ccc(C4CCC(C)(C)CC4)cc3)cc2)CC1,KTYXXLYWBOHRKY-UHFFFAOYSA-N
rxn:4:207036:224854,Cc1cc(-c2ccccc2)cc(C)c1-c1ccc(CN2CCCN(C)CC2)cc1,LHEOOSYIBYBOOH-UHFFFAOYSA-N
rxn:4:207036:226064,CN1CCCN(Cc2ccc(-c3ccc(C4CCCCC4)cc3)cc2)CC1,GUGANGIBFUWUBK-UHFFFAOYSA-N
rxn:4:207037:224120,Cc1cc(-c2cccc(CN3CCCN(C)CC3)c2)ccc1CO[Si](C)(C)C(C)(C)C,MAUGQVDMSMVWPW-UHFFFAOYSA-N
rxn:4:214082:223725,CCCCCc1ccc(-c2ccc(-c3ccc(CN4CCN(C(C)C)CC4)c(N4CCOCC4)c3)c(F)c2)cc1,BPCZKUAPUNPKNA-UHFFFAOYSA-N
rxn:4:224035:206676,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(C)CC4)o3)cc2)CC1,RUIYBCDOKPDMAW-HZCBDIJESA-N
rxn:4:224149:203859,Cc1c(-c2ccc(CN3CCC(N(C)C)C3)cc2)ccc(OCc2ccccc2)c1Cl,XOONNHRTDFHWOL-UHFFFAOYSA-N
rxn:4:224331:188768,COC(=O)c1ccc(C#N)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1C,DXMMEMUMXWGBMC-UHFFFAOYSA-N
rxn:4:224331:189697,COC(=O)C1CC(=O)N(c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)C1,RJLQCRVQRWHLKJ-UHFFFAOYSA-N
rxn:4:224846:207376,CCC1CCC(c2ccc(-c3cnc4[nH]cc(C(C)=O)c4c3OC)cc2)CC1,RCWAYMPUSLXJHQ-UHFFFAOYSA-N
rxn:4:224970:203859,CN(C)C1CCN(Cc2ccc(-c3ccc(S[Si](C)(C)C(C)(C)C)cc3)cc2)C1,RLPIGJUKWGLTFN-UHFFFAOYSA-N
rxn:5:190585:228134:229071,CCOC(=O)c1[nH]c2cc(-c3ccnc(OC)c3)ccc2c1-c1ccc(OCC)nc1C,COHRGGYJVHJVER-UHFFFAOYSA-N
rxn:4:173335:222689,COCCOc1c(F)cc(C(=O)OC)cc1-c1ccc(C(=O)Nc2ccc(Cl)cn2)cc1,ZCVCENUMLQMOEA-UHFFFAOYSA-N
rxn:4:173511:222389,CCOC(=O)c1ccc(OCc2ccccc2C)c(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1,AMIDLOVZEUWSBR-UHFFFAOYSA-N
rxn:4:173579:223893,CCOc1cccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3cccc(OCCN4CCN(CC)CC4)c3)c2)c1,QODNNRXQYSFUNW-UHFFFAOYSA-N
rxn:4:188779:224331,COC(=O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(C)cc1C#N,SAVSJIMUEKQWJL-UHFFFAOYSA-N
rxn:4:189117:224331,O=C(CC1OCCO1)c1cncc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1,JBMGHJATTFEPEZ-UHFFFAOYSA-N
rxn:4:189653:224331,O=C(CN1CCCC1)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,DPGDQTBGCFNRCH-UHFFFAOYSA-N
rxn:4:190668:224331,CCOC(=O)C1Cc2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cnc2C1,NMURPWNHTQAFGJ-UHFFFAOYSA-N
rxn:4:192721:224424,CCCC1CCC(c2ccc(-c3ccc(CN4CCC4)c(F)c3)cc2)CC1,IEGWUDVZUBCJIM-UHFFFAOYSA-N
rxn:4:203859:224797,CCCCOc1c(F)c(F)c(-c2ccc(CN3CCC(N(C)C)C3)cc2)c(F)c1F,YCJYVOXYDYOHBY-UHFFFAOYSA-N
rxn:4:203918:224331,CN(C)Cc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1N1CCOCC1,TYAJHKBTEAXJNF-UHFFFAOYSA-N
rxn:4:204096:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cccc(C(C)N4CCN(C(C)C)CC4)c3)cc2)CC1,STKBUSVRMXFPKV-VTKKZYJESA-N
rxn:4:204140:224115,COc1cc(OCc2ccccc2)ccc1-c1cc(CN2CCN(C)CC2)cc(C(C)(C)C)c1,IWNAZUQWYYYJDG-UHFFFAOYSA-N
rxn:4:206863:224390,CN1CCN(C(=O)c2cc(Cl)cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c2)CC1,VMQDUKRVERUERI-UHFFFAOYSA-N
rxn:4:206890:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cccc(CC4CCCN(C)C4)n3)cc2)CC1,IJLVZRSHRIZBJY-LTLGBRPSSA-N
rxn:4:206890:224424,CCCC1CCC(c2ccc(-c3cccc(CC4CCCN(C)C4)n3)cc2)CC1,IJLVZRSHRIZBJY-UHFFFAOYSA-N
rxn:4:206914:224054,CC(C)Oc1ccc(-c2ccc(-c3ccc(C4CCCN4C(C)C)nc3)cc2)cc1,YKRGOHQWUZIGRA-UHFFFAOYSA-N
rxn:4:207014:224877,Cc1cc(C(=O)N2CCN(C)CC2)cc(-c2ccc(COC3CCCCC3)cc2)c1,NIFPUHSVKFHYRY-UHFFFAOYSA-N
rxn:4:207030:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cccc(CC4CCCN(C)CC4)n3)cc2)CC1,BVJHRGVQOWEFEU-ANRZFKABSA-N
rxn:4:207037:224867,CN1CCCN(Cc2cccc(-c3ccc(OCC4CCCCC4)cc3)c2)CC1,SYEAUSTXYLVRHY-UHFFFAOYSA-N
rxn:4:207037:225485,CN1CCCN(Cc2cccc(-c3ccc(-c4ccccc4)c(Cl)c3)c2)CC1,LTOXQHHCMUQVOJ-UHFFFAOYSA-N
rxn:4:207049:226064,Cc1cc(CN2CCN(C)CC2)cc(-c2ccc(C3CCCCC3)cc2)c1,AKMNORBPVWKUDH-UHFFFAOYSA-N
rxn:4:214063:224051,CCc1ccc(OCc2ccccc2)c(-c2ccc(-n3c(C)cc(C(=O)CN4CCN(C)CC4)c3C)cc2)c1,VQUGQHKQRSDVKU-UHFFFAOYSA-N
rxn:4:221175:225071,CCN1CCN(C(=O)N2CCC(Oc3ncc(-c4ccc(-c5ccc(Cl)cc5)c(F)c4)cn3)C2)C(=O)C1=O,KHRGIJRWPBRVNV-UHFFFAOYSA-N
rxn:4:224001:189900,FC(F)(F)c1ccc(-c2ncc(-c3ccc(CCN4CCOCC4)cc3)cc2Cl)cc1,DDFMMUNMWUZSEZ-UHFFFAOYSA-N
rxn:4:224013:189900,FC(F)(F)c1ccc(-c2ncc(-c3ccc(CCN4CCOCC4)cc3)c(Cl)n2)cc1,UDDNUTQGJTYUMJ-UHFFFAOYSA-N
rxn:4:224331:189208,O=C(ON1C(=O)CCC1=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1Cl,KBWPIIRXCSVWFP-UHFFFAOYSA-N
rxn:4:224331:189438,COC1CN(C(=O)c2cccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c2)C1,XBFXOHNZKDAXJU-UHFFFAOYSA-N
rxn:4:224331:189523,CCN(C)C(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(C)c1,UPLKJGFFPGYTMN-UHFFFAOYSA-N
rxn:4:224331:189602,Cc1cc(C(=O)ON2C(=O)CCC2=O)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,CFVMNXKZBMRBHE-UHFFFAOYSA-N
rxn:4:225430:207037,CCCCOc1cc(C)c(-c2cccc(CN3CCCN(C)CC3)c2)c(C)c1,ITGCXYXEAOHPTJ-UHFFFAOYSA-N
rxn:5:180662:227925:226772,COC(=O)C1=Cc2cc(-c3c(F)cc(C(=O)OC)cc3F)cc(-c3cccc(OC(C)C)c3)c2OC1,IIFQVXNBHGKZJT-UHFFFAOYSA-N
rxn:4:173377:222630,CCCCCCSc1ccccc1-c1cc(C2CCC2)nc(C2CCNCC2)c1,HHPXGERPHSIKDI-UHFFFAOYSA-N
rxn:4:175939:223142,COc1cc(COC2CCCCO2)ccc1-c1ccc(C2CCCNC2)nc1,NUTYIMFWSHEESJ-UHFFFAOYSA-N
rxn:4:175939:223429,COc1cc(COC2CCCCO2)ccc1-c1ccnc2[nH]ncc12,VTURAUYCFLDPKX-UHFFFAOYSA-N
rxn:4:180510:224570,CCC1CCC(c2ccc(-c3ccc(C(C)N4CCN(C)CC4)cc3)cc2)CC1,FCMFVJYILBAERZ-UHFFFAOYSA-N
rxn:4:188999:224331,CC(C)Oc1c(F)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1[N+](=O)[O-],RCGZLBXXZIWZEQ-UHFFFAOYSA-N
rxn:4:189260:224331,COC(=O)C(C)(C)c1ccnc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1,WNYFARWAQIOJHQ-UHFFFAOYSA-N
rxn:4:189900:222667,O=C(Nc1cccc(F)c1)c1ccc(-c2ccc(CCN3CCOCC3)cc2)cc1,QWWPJJPWDTZLOF-UHFFFAOYSA-N
rxn:4:189907:224331,Cc1cc(C(=O)N(C)C(C)C)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,UQTIYVCBBMPBFR-UHFFFAOYSA-N
rxn:4:190685:224331,COC(=O)Cc1c[nH]c2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c(C)cc12,KARJXBMBAQWMKO-UHFFFAOYSA-N
rxn:4:190753:224331,CN(C)S(=O)(=O)Oc1ccc2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)ccc2c1,GGDLHEINCPQJFB-UHFFFAOYSA-N
rxn:4:190773:224331,COCCN1CCc2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)ccc2C1,AWBBBZDKBUEPAV-UHFFFAOYSA-N
rxn:4:201150:224067,CC(C)(C)OC(=O)N1CCC(CN2CCc3cc(-c4cc(-c5cccnc5)cc(C(C)(C)C)c4)ccc3C2)CC1,SFWURFHWRUZUTC-UHFFFAOYSA-N
rxn:4:202240:224057,Cc1cc(OCc2ccccc2)c(-c2ccc(C(=O)c3ccc(CN4CCN(C)CC4)cc3)cc2)cc1C,PGMYSGZSUYHAJM-UHFFFAOYSA-N
rxn:4:203858:224061,CCCC1CCC(c2ccc(-c3cccc(CN4CCN(CC)CC4)c3)c(F)c2)CC1,QHNWJRSKRTZCQS-UHFFFAOYSA-N
rxn:4:203859:224134,Cc1cc(OCc2ccc(-c3ccc(CN4CCC(N(C)C)C4)cc3)cc2)ccc1Cl,RMURWNXELYXSHM-UHFFFAOYSA-N
rxn:4:203919:224264,COc1ccc(CN2CCN(C)CC2)cc1-c1cc(F)c(-c2cccc(Cl)c2)cc1OC,LJVNYIPSCQDQFI-UHFFFAOYSA-N
rxn:4:206916:224937,CCOC(=O)C1(c2ccc(-c3cc(CN4CCN(C)CC4)ccc3Cl)cc2)CC1,SGMHJAYLKKZBSO-UHFFFAOYSA-N
rxn:4:207036:224061,CCCC1CCC(c2ccc(-c3ccc(CN4CCCN(C)CC4)cc3)c(F)c2)CC1,HETQRMRLBTYGNY-UHFFFAOYSA-N
rxn:4:207036:224874,CN1CCCN(Cc2ccc(-c3cccc(COC4CCCCC4)c3)cc2)CC1,LDVKWZIZYSPLPT-UHFFFAOYSA-N
rxn:4:207037:224959,CN1CCCN(Cc2cccc(-c3ccc(OCC4CCCCO4)cc3)c2)CC1,DGHGMNMHYUQWKX-UHFFFAOYSA-N
rxn:4:207049:224861,Cc1cc(CN2CCN(C)CC2)cc(-c2ccc3cc(OC(C)C)ccc3c2)c1,KUVMZJWBZVWQCN-UHFFFAOYSA-N
rxn:4:212839:224298,CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4ccc(Sc5ccc([N+](=O)[O-])cc5)cc4)ccn23)CC1,RKIIPQHGVICRGK-UHFFFAOYSA-N
rxn:4:221108:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cnc(OCC4CCN(C(=O)Cn5cnc(C)c(C)c5=O)CC4)nc3)cc2)CC1,CSZOKQYCHNDBOD-FBSWEULCSA-N
rxn:4:221110:223847,CCCCCC1CCC(c2ccc(-c3cnc(N4CCC(OCC#CCN5CCN(C)CC5)CC4)nc3)cc2)CC1,ZMPFHUNBFUNSSV-UHFFFAOYSA-N
rxn:4:222389:173669,Cc1oc2cc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)c(OCc3ccccc3)cc2c1C(=O)OC(C)C,VZFPOHGFFSSOLC-UHFFFAOYSA-N
rxn:4:222389:183996,CC(C)(C)OC(=O)N(Cc1cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)ccc1Cl)C1CCCC1,LPGHOUMVTNKHJG-UHFFFAOYSA-N
rxn:4:224331:189451,COC1CN(C(=O)c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2F)C1,NXRGJMGLBMGPGC-UHFFFAOYSA-N
rxn:4:224428:207037,CCCCOc1ccc2cc(-c3cccc(CN4CCCN(C)CC4)c3)ccc2c1,FRZDUKFLOLLKSC-UHFFFAOYSA-N
rxn:4:224846:207039,CCC1CCC(c2ccc(-c3cccc(C(C)N4CCN(C)CC4)c3)cc2)CC1,ZATPBLAPIIJHBL-UHFFFAOYSA-N
rxn:5:192072:223241:226756,COC(=O)c1cc(-c2cncc(C3CCNC3)c2)c(-c2ccc(C(F)(F)F)c(OC)c2)nc1C,FLGBXIHZJMCJLW-UHFFFAOYSA-N
rxn:4:175945:223239,CC(C)c1ccc(OC(=O)c2ccc(-c3cncc(C4CCCN4)c3)cc2)cc1,OPSUCUABRNJUPQ-UHFFFAOYSA-N
rxn:4:176158:222852,CCCC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCC(O)CC4)c3)cc2)CC1,HVFPEIQSNREZLU-HCGLCNNCSA-N
rxn:4:183570:222466,CCOC(=O)Cc1cc(C#N)c(-c2cc(C3CCCCC3)nc(C3CCNCC3)c2)c(OC)c1,ZGVQKIRSEUUMMJ-UHFFFAOYSA-N
rxn:4:188583:224331,CC(=O)CC(=O)c1cncc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1,WQSDZXNYPRYYML-UHFFFAOYSA-N
rxn:4:188993:224331,COc1nc(OC)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1C(C)=O,RDBMOXWDMGKDKT-UHFFFAOYSA-N
rxn:4:189341:224331,CN(C(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F)C1CC1,GEGXBBKMFVKGQZ-UHFFFAOYSA-N
rxn:4:189540:224390,COC1CN(Cc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc2Cl)C1,ZQWKJYSVAXGIMD-UHFFFAOYSA-N
rxn:4:189543:224390,COC1CN(Cc2cc(F)cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c2)C1,ZDRQMCUSMLASNB-UHFFFAOYSA-N
rxn:4:189900:224014,FC(F)(F)c1cccc(-c2ncc(-c3ccc(CCN4CCOCC4)cc3)c(Cl)n2)c1,VACHUGYISOSEBX-UHFFFAOYSA-N
rxn:4:190184:224331,CN(Cc1cccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1)C1CCOCC1,KHNSOVPDFSBBIQ-UHFFFAOYSA-N
rxn:4:190536:224331,COC(=O)C(=O)c1c[nH]c2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)ccc12,ZJNBRHXSTKTBOY-UHFFFAOYSA-N
rxn:4:190691:224331,CCOC(=O)c1c(C)[nH]c2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)ccc12,YPYZYJWDHQEKQV-UHFFFAOYSA-N
rxn:4:192817:224865,FC(F)(F)c1ccc(-c2ccc(-c3ccc(CCN4CCCCC4)cc3)cn2)cc1,KYEUICFFQIZCSF-UHFFFAOYSA-N
rxn:4:202161:223876,COc1cc(CN2CCC(N(C)C)CC2)ccc1-c1cc(C)c(OCc2ccccc2Cl)c(C)c1,UTEAQYBWJODBER-UHFFFAOYSA-N
rxn:4:203859:224900,COc1cc(-c2ccccc2)ccc1-c1ccc(CN2CCC(N(C)C)C2)cc1,ZPWLXQKNTTVBAG-UHFFFAOYSA-N
rxn:4:203993:227824,CN(C)C1CCN(Cc2ccc(-c3ccc(C4CCC4)cc3)cc2)CC1,AVMQGTYLMSNAHL-UHFFFAOYSA-N
rxn:4:204066:223736,Cc1cc(C(=O)N2CCC(N(C)C)CC2)cc(-c2ccc(OCc3ccccc3)c(C(C)(C)C)c2)c1,VEXDESORGRQBAS-UHFFFAOYSA-N
rxn:4:204069:224025,Cc1cc(-c2ccc(-c3ccc4ccccc4c3)cc2)ccc1C(=O)N1CCC(N(C)C)CC1,BEDLLZQFGJJIKS-UHFFFAOYSA-N
rxn:4:206878:224013,Cc1cc(S(=O)(=O)n2ccnc2C)c(C)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,IOWOSJRMMGMITE-UHFFFAOYSA-N
rxn:4:206905:224390,FC(F)(F)c1ccc(-c2ncc(-c3cncc(CN4CCCCCC4)c3)cn2)cc1,DXYOKBHRYFSDKH-UHFFFAOYSA-N
rxn:4:207030:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cccc(CC4CCCN(C)CC4)n3)cc2)CC1,HSYNGCDAYJSMBX-PECFQXNXSA-N
rxn:4:207037:225745,CC(C)Cc1ccc(-c2cccc(CN3CCCN(C)CC3)c2)cc1[N+](=O)[O-],PYCGXIMCDMDXBY-UHFFFAOYSA-N
rxn:4:207048:224867,CN1CCCC(Cc2cncc(-c3ccc(OCC4CCCCC4)cc3)c2)CC1,PWXIJNYNYAFRIT-UHFFFAOYSA-N
rxn:4:207061:224872,CN1CCCN(S(=O)(=O)c2cccc(-c3ccc(SCc4ccccc4)cc3)c2)CC1,HZICXCJORLCYNR-UHFFFAOYSA-N
rxn:4:213830:223847,CCCCCC1CCC(c2ccc(-c3cnn(CC4CCN(CC(C)C)CC4)c3)cc2)CC1,HPXPIYARHZGOJK-UHFFFAOYSA-N
rxn:4:214062:224061,CCCC1CCC(c2ccc(-c3ccc(CN4CCN(CC)CC4)c(N4CCOCC4)c3)c(F)c2)CC1,AAGIGRGSGHLODB-UHFFFAOYSA-N
rxn:4:221121:226998,CC(C)COc1ccc(-c2ccc3c(ccn3CC(=O)N3CCN(CC(=O)N4CCN(C)CC4)CC3)c2)cc1,BNFWSVAUFIHPQD-UHFFFAOYSA-N
rxn:4:222389:184978,COc1cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)cc(N(C)C(=O)OC(C)(C)C)c1,HKRGVZOQOSDLIZ-UHFFFAOYSA-N
rxn:4:224230:203859,CN(C)C1CCN(Cc2ccc(-c3cc(Cl)c(F)c(OCc4ccccc4)c3)cc2)C1,JKQGSQPWHLBWNS-UHFFFAOYSA-N
rxn:4:224331:189559,O=C(CN1CCCC1=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,KUNZMFPZRIVAJB-UHFFFAOYSA-N
rxn:4:224331:189812,COC1CN(C(=O)c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c(C)c2)C1,ZRFRDSLLPDOBMZ-UHFFFAOYSA-N
rxn:4:224331:189911,Fc1cc(CCN2CCOCC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,CVXNQLNXJSSRIC-UHFFFAOYSA-N
rxn:4:224331:190671,COC(=O)C(=O)c1c[nH]c2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c(C)cc12,HOKPVUPUKMYVSN-UHFFFAOYSA-N
rxn:4:224331:190724,CON(C)C(=O)c1ccc2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)ccc2c1,WDUUWGBBLSAPDG-UHFFFAOYSA-N
rxn:4:224331:191779,COc1cc(F)c([N+](=O)[O-])cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,ZVMJXBPKDGALNH-UHFFFAOYSA-N
rxn:4:224846:207023,CCC1CCC(c2ccc(-c3cc(C)cc(C(=O)N4CCN(C)CC4)c3F)cc2)CC1,LOGGJXZPBGTWTK-UHFFFAOYSA-N
rxn:4:224964:206916,CN1CCN(Cc2ccc(Cl)c(-c3ccc(COC4CCOCC4)cc3)c2)CC1,VPTWZNRVIVXDRX-UHFFFAOYSA-N
rxn:5:179408:228066:229198,COC(=O)c1cc(-c2ccc3c(c2)OCCO3)cc(-c2cnc(F)nc2F)c1C,NRDUCAPZWKMOHT-UHFFFAOYSA-N
rxn:4:173483:222389,Cc1ccc(S(=O)(=O)OCCOc2ccc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)cc2)cc1,IEJZITDAZRMDGF-UHFFFAOYSA-N
rxn:4:173508:222741,COc1cc(-c2cc(C3CC3)nc(C3CCCNC3)c2)ccc1OCCOC1CCCCO1,AMYYGKZVTFAEKU-UHFFFAOYSA-N
rxn:4:175943:223239,CCCCc1ccc(-c2ccc(-c3cncc(C4CCCN4)c3)cc2)c(F)c1,OOXMHKGQWOUYGT-UHFFFAOYSA-N
rxn:4:175985:223275,COC(=O)c1ccc(-c2ccc(-c3ncc[nH]3)nc2)cc1OC1CCCCC1,SOOWBZYYHFEQGG-UHFFFAOYSA-N
rxn:4:188780:224331,COC(=O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C#N)c1C,FJJFCZCEHYSBSD-UHFFFAOYSA-N
rxn:4:189527:224428,CCCCOc1ccc2cc(-c3cc(CN4CCC4)ccc3OC)ccc2c1,LCCVOKIEWJCTID-UHFFFAOYSA-N
rxn:4:189559:224390,O=C(CN1CCCC1=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,OGSMHLKDJHSLOL-UHFFFAOYSA-N
rxn:4:190203:224331,CN(Cc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1)C1CCOCC1,MJKBUXBCKCGNIE-UHFFFAOYSA-N
rxn:4:190693:224331,CCOC(=O)c1cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c(C)c2[nH]1,NOLOACCEIHDTIN-UHFFFAOYSA-N
rxn:4:190733:224331,CCOC(=O)c1cc(C)c2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)ccc2n1,LMWYISASJARIDI-UHFFFAOYSA-N
rxn:4:202065:224053,COc1cc(-c2cc(C)c(OCc3ccccc3)c(C)c2)cc(OC)c1CN1CCN(C)CC1,YNLWZDCNHDEQIX-UHFFFAOYSA-N
rxn:4:202161:224029,COc1cc(CN2CCC(N(C)C)CC2)ccc1-c1ccc2cc(-c3ccccc3)ccc2c1,RTSKOJFKRTYFQE-UHFFFAOYSA-N
rxn:4:202161:226069,COc1cc(CN2CCC(N(C)C)CC2)ccc1-c1cccc(C2CCCCC2)c1,YESGIZDTHSKCOJ-UHFFFAOYSA-N
rxn:4:203862:224061,CCCC1CCC(c2ccc(-c3cccc(CCN4CCN(C)CC4)c3)c(F)c2)CC1,VUOOMXWSMNQADU-UHFFFAOYSA-N
rxn:4:203971:224331,CN(C)C1CCN(C(=O)c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2F)CC1,MMJLAAYDBZPRLM-UHFFFAOYSA-N
rxn:4:206841:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cccc(C(=O)N4CCN(C)CC4)c3)cc2)CC1,DRSVYRXCVBWNRL-RQNOJGIXSA-N
rxn:4:206901:224049,CCc1cc(OCc2ccccc2)ccc1-c1ccc(CN2CCCN(C)CC2)o1,XSXISJNNCNOXAD-UHFFFAOYSA-N
rxn:4:206916:224428,CCCCOc1ccc2cc(-c3cc(CN4CCN(C)CC4)ccc3Cl)ccc2c1,KERSNJISHPSQMQ-UHFFFAOYSA-N
rxn:4:206917:224848,CC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(C)CC4)cc3Cl)cc2)CC1,FNYLRKQIBNCADZ-AQYVVDRMSA-N
rxn:4:207036:225714,CCOCCOc1ccc(-c2ccc(CN3CCCN(C)CC3)cc2)cc1Cl,UYOMMUKJNIEHSU-UHFFFAOYSA-N
rxn:4:207037:224600,Cc1ccc(-c2cc(F)c(-c3cccc(CN4CCCN(C)CC4)c3)cc2F)cc1,QCGHHWXLOGPRCF-UHFFFAOYSA-N
rxn:4:207037:224900,COc1cc(-c2ccccc2)ccc1-c1cccc(CN2CCCN(C)CC2)c1,UXSPTQDQJJZMSC-UHFFFAOYSA-N
rxn:4:207053:224264,COc1cc(-c2cccc(Cl)c2)c(F)cc1-c1ccc(CN2CCCN(C)CC2)c(F)c1,WTMDBNNWSKBGKJ-UHFFFAOYSA-N
rxn:4:214057:224058,CCN1CCN(Cc2ccc(-c3ccc(OCc4ccccc4)c(C)c3C)cc2N2CCCC2)CC1,LMCVLBVZCLYDHT-UHFFFAOYSA-N
rxn:4:222389:188678,COc1cc(C(F)(F)F)c([N+](=O)[O-])cc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,WLWDIRHOVFMOLV-UHFFFAOYSA-N
rxn:4:224331:189307,Cc1nc(C(=O)OC(C)C)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,VVEFPKNAISGQQU-UHFFFAOYSA-N
rxn:4:224331:189435,COc1cc(C2(C#N)CCC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,YCUYVRXTPQWJKP-UHFFFAOYSA-N
rxn:4:224331:190669,COCCN1Cc2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c(F)cc2C1=O,WUGKYNRPYRWTKO-UHFFFAOYSA-N
rxn:4:224331:202228,COc1c(C(=O)N2CCN(C)CC2)cc(C(C)C)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,IWABFDGERMACJP-UHFFFAOYSA-N
rxn:5:179408:228066:226820,COC(=O)c1cc(-c2ccc3c(c2)OCCO3)cc(-c2cnc(-c3cscn3)cc2F)c1C,UQMMAXXTNOHCCL-UHFFFAOYSA-N
rxn:4:173378:222742,CCCCCOCc1cccc(-c2cc(C3CCNCC3)nc(C3CC3)c2)c1,OWZLVWLFZWJAAZ-UHFFFAOYSA-N
rxn:4:174447:222389,COC(=O)c1cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c(-c2ccc(F)cc2F)cc1OC(C)C,WXBCHLKPZUMKGE-UHFFFAOYSA-N
rxn:4:188547:224331,COC(=O)c1c(C2CC2)noc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,JYHLZGWMOIRQQZ-UHFFFAOYSA-N
rxn:4:188571:224331,CC(=O)C(C#N)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,GNFBDSJZNBAVAG-UHFFFAOYSA-N
rxn:4:188678:222538,COc1cc(C(F)(F)F)c([N+](=O)[O-])cc1-c1cc(C2CCCC2)nc(C2CCNCC2)c1,JJYOFPQUICWRDR-UHFFFAOYSA-N
rxn:4:188773:224331,COC(=O)c1cc(C)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1C#N,XLAKICBGAGVJHX-UHFFFAOYSA-N
rxn:4:189246:224331,CN(C)CCc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1,AQHQSEIZAJGMRC-UHFFFAOYSA-N
rxn:4:189407:224331,CN(Cc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(Cl)c1)C1CC1,PIPFAUKYSVMHSQ-UHFFFAOYSA-N
rxn:4:189524:224390,COC1CN(Cc2cccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c2)C1,MYXQVIFHULYXHI-UHFFFAOYSA-N
rxn:4:189532:224386,COc1ccc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)c(CN2CCC2)c1,AVUYYBNJILANEL-UHFFFAOYSA-N
rxn:4:189912:224331,COc1cc(CN2CCC(F)C2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,SKCNGMWPOIVJJL-UHFFFAOYSA-N
rxn:4:189948:224331,COc1cc(CN2CCC(F)(F)C2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,OHIMSWPINRVDGM-UHFFFAOYSA-N
rxn:4:192843:225591,Fc1ccc(CN2CCCC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,LZSAZUJWEIZSFY-UHFFFAOYSA-N
rxn:4:202050:224180,Cc1cc(Sc2ccccc2[N+](=O)[O-])c(C)n1-c1ccc(-c2ccccc2OCCN2CCN(C)CC2)cc1,HAXUWSQBTUVJEU-UHFFFAOYSA-N
rxn:4:202161:224069,COc1cc(CN2CCC(N(C)C)CC2)ccc1-c1cc(-c2ccccn2)cc(C(C)(C)C)c1,OFVGWKVGQLFOAF-UHFFFAOYSA-N
rxn:4:203859:224902,COc1cc(-c2ccc(CN3CCC(N(C)C)C3)cc2)ccc1-c1ccccc1,OISPMZQNPAKACP-UHFFFAOYSA-N
rxn:4:203920:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCN(C)CC4)c3OC)cc2)CC1,XLUSPGFISHPUDX-SOAUALDESA-N
rxn:4:204000:226064,CCN1CCN(Cc2cc(C)cc(-c3ccc(C4CCCCC4)cc3)c2)CC1,RSRLSWNUPLWUSL-UHFFFAOYSA-N
rxn:4:206903:225407,CN1CCN(Cc2ccc(-c3ccc(C4CCCCCC4)cc3)cc2)CC1,ZPNPNNXXSMABFG-UHFFFAOYSA-N
rxn:4:207036:225070,CN1CCCN(Cc2ccc(-c3ccc(-c4ccc(F)cc4)c(F)c3)cc2)CC1,HDTYOPNLNNFSOF-UHFFFAOYSA-N
rxn:4:207037:224562,COc1cc(Oc2ccccc2)ccc1-c1cccc(CN2CCCN(C)CC2)c1,CMKDVISCYGLDDW-UHFFFAOYSA-N
rxn:4:207037:225071,CN1CCCN(Cc2cccc(-c3ccc(-c4ccc(Cl)cc4)c(F)c3)c2)CC1,VWFKJKBPTDHNAR-UHFFFAOYSA-N
rxn:4:223731:203859,Cc1ccc(C(C)C)c(OCc2cccc(-c3ccc(CN4CCC(N(C)C)C4)cc3)c2)c1,JEQFVRCULPLYIN-UHFFFAOYSA-N
rxn:4:224331:189270,COC(=O)c1c(C(C)C)ccnc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,QYRNXFVBRYOKGG-UHFFFAOYSA-N
rxn:4:224331:189648,FC(F)(F)c1ccc(-c2ccc(-c3ccc(OCC4CCCOC4)nc3)cn2)cc1,YABLWCYXKJJAPF-UHFFFAOYSA-N
rxn:4:224331:189677,Fc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cnc1OCC1CCOCC1,OBUFIXXJTKIGNM-UHFFFAOYSA-N
rxn:4:224331:191394,O=C(c1ccnc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1)C(F)(F)F,DTNUUWBQKGZKSI-UHFFFAOYSA-N
rxn:4:224422:207037,CCCc1ccc(-c2ccc(-c3cccc(CN4CCCN(C)CC4)c3)cc2)cc1,XQKXNCYSKHXDPA-UHFFFAOYSA-N
rxn:4:224535:207037,CN1CCCN(Cc2cccc(-c3ccc(OCc4cccc(Cl)c4)cc3)c2)CC1,ZLGNNAKHZQRBSR-UHFFFAOYSA-N
rxn:5:179408:228066:223295,COC(=O)c1cc(-c2ccc3c(c2)OCCO3)cc(-c2cncc(NS(C)(=O)=O)c2)c1C,GVHRUPDLMSTGAM-UHFFFAOYSA-N
rxn:4:173467:222629,CCOC(=O)c1ccc(COc2ccc(-c3cc(C4CCCNC4)nc(C(C)(C)C)c3)cc2)cc1,MBZDKTOBZOIJEL-UHFFFAOYSA-N
rxn:4:173642:222630,CCOC(=O)c1c(C)oc2cc(-c3cc(C4CCC4)nc(C4CCNCC4)c3)c(OC(=O)C(C)(C)C)cc12,MBIUULVPMNBVSL-UHFFFAOYSA-N
rxn:4:188770:224331,COC(=O)c1cc(C#N)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1C,JIGCCKMYGKBIIO-UHFFFAOYSA-N
rxn:4:189251:224331,CCN(C)Cc1cc(F)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1,KMULRLVBRQMKTP-UHFFFAOYSA-N
rxn:4:189345:224331,CN(C(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1)C1CC1,BHHCRIWKQWPTMS-UHFFFAOYSA-N
rxn:4:189544:224390,CC(C)N(C)C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1,IRIBMKLLDYEPQU-UHFFFAOYSA-N
rxn:4:189598:224390,Cc1ccc(C(=O)ON2C(=O)CCC2=O)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,RXJJXOKIUCQYIO-UHFFFAOYSA-N
rxn:4:189602:224348,Cc1cc(C(=O)ON2C(=O)CCC2=O)ccc1-c1ccc(-c2cccc(C(F)(F)F)c2)nc1,HFCTUHRMZNXYSC-UHFFFAOYSA-N
rxn:4:189779:224331,CN(Cc1cc(F)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1)C1CCC1,LZUGSNFEDYIDRK-UHFFFAOYSA-N
rxn:4:189900:222689,O=C(Nc1ccc(Cl)cn1)c1ccc(-c2ccc(CCN3CCOCC3)cc2)cc1,DEXRFTDJOIFTCL-UHFFFAOYSA-N
rxn:4:189986:224331,COc1cc(CN2CCOCC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,LSTCVRTZKAAEOS-UHFFFAOYSA-N
rxn:4:190696:224331,CCOC(=O)c1cn(C)c2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)ccc12,KDNZYZHSLMTYID-UHFFFAOYSA-N
rxn:4:190791:224331,COc1cc(C(=O)N2CC3CC3C2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,JLNTWNSOCBQKDO-UHFFFAOYSA-N
rxn:4:201149:222389,CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(-c4cc(C5CCNCC5)nc(C5CCNCC5)c4)c3)c(=O)n2C1c1ccc(C)cc1,VLSAUNXJBVTAKH-UHFFFAOYSA-N
rxn:4:202284:226452,COc1ccc(-c2ccc(C3OCCCO3)cc2)cc1CN1CCC(N2CCCC2)CC1,ZRMJCPFVZZLWSR-UHFFFAOYSA-N
rxn:4:206901:224846,CCC1CCC(c2ccc(-c3ccc(CN4CCCN(C)CC4)o3)cc2)CC1,DUCOUKOXYYUSQJ-UHFFFAOYSA-N
rxn:4:206901:224848,CC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCCN(C)CC4)o3)cc2)CC1,DUCOUKOXYYUSQJ-MEMLXQNLSA-N
rxn:4:206934:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCN(C)CC4)c3F)cc2)CC1,UFYIDQAAOHYCMK-HZCBDIJESA-N
rxn:4:207036:226185,CN1CCCN(Cc2ccc(-c3ccc(C4CCOCC4)cc3)cc2)CC1,CVZTYKFGSUZQBK-UHFFFAOYSA-N
rxn:4:207037:224001,CN1CCCN(Cc2cccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)c(Cl)c3)c2)CC1,JRVAGDIVNLIJBJ-UHFFFAOYSA-N
rxn:4:207037:224013,CN1CCCN(Cc2cccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)c2)CC1,DWWZQGQWEPJQCS-UHFFFAOYSA-N
rxn:4:207048:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cncc(CC4CCCN(C)CC4)c3)cc2)CC1,DFQRCBUPUDDIRO-RGSBCIAFSA-N
rxn:4:214062:224050,CCc1cc(-c2ccc(CN3CCN(CC)CC3)c(N3CCOCC3)c2)ccc1OCc1ccccc1,ZIFBREZRCAJFEK-UHFFFAOYSA-N
rxn:4:222623:174403,CCC(C)c1cc(-c2cc(C(=O)OC)cc(-c3cccc(OC(F)(F)F)c3)c2C)cc(C2CCNCC2)n1,ZTTXADVCXAVPPJ-UHFFFAOYSA-N
rxn:4:223847:221000,CCCCCC1CCC(c2ccc(-c3ccc4ncnn4n3)cc2)CC1,VPBFTQRXLLOASR-UHFFFAOYSA-N
rxn:4:224331:189521,COC1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)o2)C1,NBPSKCZLGUCMLV-UHFFFAOYSA-N
rxn:4:224331:189665,FC(F)(F)c1ccc(-c2ccc(-c3cnc(OCC4CCOCC4)c(Cl)c3)cn2)cc1,WEHICGDFCWNWPO-UHFFFAOYSA-N
rxn:4:224331:189792,O=C(CN1CCOCC1)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,PZXVGLRLFGHHQC-UHFFFAOYSA-N
rxn:4:224331:190678,CCOC(=O)C1C=Nc2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)ccc2C1=O,NYRHIPRPYUSARO-UHFFFAOYSA-N
rxn:4:224331:190695,CCn1ccc2c(C(=O)OC)cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc21,RXEOXZNCJHMYFD-UHFFFAOYSA-N
rxn:4:224842:207037,CN1CCCN(Cc2cccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c2)CC1,VMWZXGXKFGAWPS-UHFFFAOYSA-N
rxn:4:225079:207037,CN1CCCN(Cc2cccc(-c3ccc4cc(OC(F)F)ccc4c3)c2)CC1,HJMANVMHMXXGSW-UHFFFAOYSA-N
rxn:4:173470:222629,CCOc1cc(-c2cc(C3CCCNC3)nc(C(C)(C)C)c2)ccc1C(=O)OCc1ccccc1,LYZCKQNEMOIHQK-UHFFFAOYSA-N
rxn:4:173579:222621,CCOc1cccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3cc(CC(C)C)nc(C4CCCNC4)c3)c2)c1,BAOQJQCKTXFCIR-UHFFFAOYSA-N
rxn:4:176003:222389,COC(=O)c1cc(-c2ccc(OC)cc2)c(C)c(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1,CJRBPMKKMODJAF-UHFFFAOYSA-N
rxn:4:176004:223242,COC(=O)C1(c2ccc(-c3ccc(-c4ccnc(C5CCNC5)c4)cc3)cc2)CC1,MQFFBWRNBKALRM-UHFFFAOYSA-N
rxn:4:189543:224331,COC1CN(Cc2cc(F)cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c2)C1,ZOUMWZBBQJRPGZ-UHFFFAOYSA-N
rxn:4:190685:224390,COC(=O)Cc1c[nH]c2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c(C)cc12,MCKBDRPCRBUGCT-UHFFFAOYSA-N
rxn:4:198495:224424,CCCC1CCC(c2ccc(-c3cc(Cl)c4c(c3)=NC(=O)C=4)cc2)CC1,SRFVTBKENCYEMH-UHFFFAOYSA-N
rxn:4:200694:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cc(C(C)C)ccc3OCC(=O)N3CCN(C)CC3)cc2)CC1,LCAKDQXVWYKUSR-SOAUALDESA-N
rxn:4:200698:224424,CCCC1CCC(c2ccc(-c3ccc(CN4CCN(C(C)C)CC4)c(C(=O)OC)c3)cc2)CC1,CLSISQRGSXVMAP-UHFFFAOYSA-N
rxn:4:202161:223846,COc1cc(CN2CCC(N(C)C)CC2)ccc1-c1cc(C)cc(C2CC3CCC2(C)C3(C)C)c1,DITLMDCAMAMOFG-UHFFFAOYSA-N
rxn:4:202161:223957,COc1cc(CN2CCC(N(C)C)CC2)ccc1-c1cc(F)c(CO[Si](C)(C)C(C)(C)C)c(F)c1,FTQVOVVKHDIOPN-UHFFFAOYSA-N
rxn:4:203859:224866,CN(C)C1CCN(Cc2ccc(-c3ccccc3OCc3ccccc3)cc2)C1,YOQRHTDRGVJACH-UHFFFAOYSA-N
rxn:4:203898:224546,COc1cc(C(=O)N2CCN(C)CC2)ccc1-c1ccc(OCc2ccc(Cl)cc2)cc1,FHTMPRHJAYDQQT-UHFFFAOYSA-N
rxn:4:203991:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCN(C(C)C)CC4)c3)cc2)CC1,IBJHMOWSOCOXOJ-YOCNBXQISA-N
rxn:4:204000:225407,CCN1CCN(Cc2cc(C)cc(-c3ccc(C4CCCCCC4)cc3)c2)CC1,QXVKWLRGJLLFKF-UHFFFAOYSA-N
rxn:4:204032:224424,CCCC1CCC(c2ccc(-c3ccc(C4(C(=O)N5CCN(C)CC5)CC4)cc3)cc2)CC1,XEJZMLURNSCTIW-UHFFFAOYSA-N
rxn:4:206916:224900,COc1cc(-c2ccccc2)ccc1-c1cc(CN2CCN(C)CC2)ccc1Cl,BTTXESDGIANUKD-UHFFFAOYSA-N
rxn:4:214062:223862,CCCCc1ccc(-c2ccc(-c3ccc(CN4CCN(CC)CC4)c(N4CCOCC4)c3)c(F)c2)cc1,HEXOHNUXHHCYPW-UHFFFAOYSA-N
rxn:4:219569:223847,CCCCCC1CCC(c2ccc(-c3cc([N+](=O)[O-])c(OC)cc3N3CCC(N4CCN(C)CC4)CC3)cc2)CC1,WZXIEQOKQKCBER-UHFFFAOYSA-N
rxn:4:223907:214079,CC(C)N1CCN(Cc2ccc(-c3ccc(C(=O)OCc4ccccc4)cc3F)cc2N2CCCC2)CC1,HIHMEVFGLZGMJP-UHFFFAOYSA-N
rxn:4:224331:188697,CCc1c(C(=O)OC)c[nH]c1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,MCCURBQVLYXLSC-UHFFFAOYSA-N
rxn:4:224331:189227,O=C(ON1C(=O)CCC1=O)c1c(F)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F,RETQCWOPINKIIP-UHFFFAOYSA-N
rxn:4:224331:189397,COc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1CN(C)C,LHZFFBJVCLPYFZ-UHFFFAOYSA-N
rxn:4:224331:189617,CCN(C)Cc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(C)c1,AENMEIWGLKULTO-UHFFFAOYSA-N
rxn:4:224331:189789,COC(=O)c1c(C2CCCC2)ccnc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,HHMBPGFRFGVMCJ-UHFFFAOYSA-N
rxn:4:224536:203859,CN(C)C1CCN(Cc2ccc(-c3cccc(OCc4cccc(F)c4)c3)cc2)C1,LKLSVBIVDJCCIE-UHFFFAOYSA-N
rxn:4:184821:224424,CCCC1CCC(c2ccc(-c3ccc(C(=O)OC)c(CN(C)CC)c3)cc2)CC1,XQYKEUPQIATNSB-UHFFFAOYSA-N
rxn:4:188509:224424,CCCC1CCC(c2ccc(-c3cccc(CCON)c3)cc2)CC1,AWJKIQHOMZLRMG-UHFFFAOYSA-N
rxn:4:189216:224331,O=C(ON1C(=O)CCC1=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F,PJXMYAVHXGHFIB-UHFFFAOYSA-N
rxn:4:189602:225658,Cc1cc(C(=O)ON2C(=O)CCC2=O)ccc1-c1ccc(-c2ccc(F)cc2)nc1,GAAJSCHAHSRLPG-UHFFFAOYSA-N
rxn:4:189906:224424,CCCC1CCC(c2ccc(-c3ccc(CN4CCCC4)cc3OC)cc2)CC1,RAZBTOXNENAICT-UHFFFAOYSA-N
rxn:4:190102:224013,FC1CCN(CCc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)cc2)CC1,GTWPPGMAHJPIGN-UHFFFAOYSA-N
rxn:4:190203:225658,CN(Cc1ccc(-c2ccc(-c3ccc(F)cc3)nc2)c(F)c1)C1CCOCC1,WHSHJUBZXOKIRK-UHFFFAOYSA-N
rxn:4:190685:224348,COC(=O)Cc1c[nH]c2cc(-c3ccc(-c4cccc(C(F)(F)F)c4)nc3)c(C)cc12,PRBNHRBEYNHDSB-UHFFFAOYSA-N
rxn:4:193738:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cccc([C@H](C)N4CCC(=O)CC4)c3)cc2)CC1,FUIKJJXLTMNVGD-SDHOMARFSA-N
rxn:4:201588:224424,CCCC1CCC(c2ccc(-c3cccc(N(C)CCN(C)C)c3)cc2)CC1,LDDHDTCAPVMSNL-UHFFFAOYSA-N
rxn:4:202161:223878,COc1cc(CN2CCC(N(C)C)CC2)ccc1-c1cc(C)c(OCc2ccc(Cl)cc2)c(C)c1,KQNZXICTBHUBGT-UHFFFAOYSA-N
rxn:4:202161:225043,COc1cc(CN2CCC(N(C)C)CC2)ccc1-c1ccc(OC2CCCCC2)c(F)c1,XBEUUIMUQLRFGI-UHFFFAOYSA-N
rxn:4:203859:224210,CN(C)C1CCN(Cc2ccc(-c3cccc(OCc4ccc(F)cc4Cl)c3)cc2)C1,NCZZCCPYDDSUEE-UHFFFAOYSA-N
rxn:4:204091:224692,Cc1cc(CN2CCC(N(C)C)CC2)ccc1-c1ccc(-c2cccc([N+](=O)[O-])c2)cc1,LMXATKCGHFYSFX-UHFFFAOYSA-N
rxn:4:206477:224424,CCCC1CCC(c2ccc(-c3cccc(CN4CCOCC4)n3)cc2)CC1,FWSVYJPEHFOLSE-UHFFFAOYSA-N
rxn:4:206890:224048,CCCOc1ccc(-c2ccc(-c3cccc(CC4CCCN(C)C4)n3)cc2)cc1,UHHPSVBNIWACBC-UHFFFAOYSA-N
rxn:4:207036:223966,CN1CCCN(Cc2ccc(-c3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)cc2)CC1,UYRBSLKNILEIJI-UHFFFAOYSA-N
rxn:4:211140:224424,CCCC1CCC(c2ccc(-c3cnc(Cl)cn3)cc2)CC1,RGERIZNCRRUNIX-UHFFFAOYSA-N
rxn:4:214457:224424,CCCC1CCC(c2ccc(-c3cnn(CCN(C)C)c3)cc2)CC1,KHNZQVMJDRLPDE-UHFFFAOYSA-N
rxn:4:214459:224424,CCCC1CCC(c2ccc(-c3ccn(CCN(C)C)n3)cc2)CC1,ATJFAJDZJJQVOR-UHFFFAOYSA-N
rxn:4:214646:224424,CCCC1CCC(c2ccc(-c3nccc(OCC4CCN(C)CC4)n3)cc2)CC1,WTQGKYFCPGWMBK-UHFFFAOYSA-N
rxn:4:215839:224424,CCCC1CCC(c2ccc(-c3cnn(CC4CCN(C)CC4)c3)cc2)CC1,BOMNCENYWYFYBF-UHFFFAOYSA-N
rxn:4:215873:224424,CCCC1CCC(c2ccc(-c3ccc(CN4CCN(C)CC4)cn3)cc2)CC1,FGLYDYROGNLHEP-UHFFFAOYSA-N
rxn:4:218215:224424,CCCC1CCC(c2ccc(-c3cnc4nc(Cl)cnc4c3)cc2)CC1,QJRUVDWGDJLGCC-UHFFFAOYSA-N
rxn:4:219046:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cnc(OCC4CCCN(C5CCN(C6CC6)C5=O)C4)nc3)cc2)CC1,PUZSIFMBPYAKGM-PNZASHDDSA-N
rxn:4:222389:174613,COC(=O)c1c(C)oc2cc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)c(OCc3ccc(C)cc3)cc12,YWZJSONVEBRAAC-UHFFFAOYSA-N
rxn:4:224261:206916,CN1CCN(Cc2ccc(Cl)c(-c3ccc(-c4cccc(C(F)(F)F)c4)cc3)c2)CC1,HESFKJSRHDLYNB-UHFFFAOYSA-N
rxn:4:224331:189106,COc1cc(S(N)(=O)=O)c(OC)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,SNXGRRVQYQPYSJ-UHFFFAOYSA-N
rxn:4:224331:189167,O=C(ON1C(=O)CCC1=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,FVUUUDKNJBQIKO-UHFFFAOYSA-N
rxn:4:224331:189604,Cc1cc(C(=O)ON2C(=O)CCC2=O)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1,OYYZCRSDHCRMCX-UHFFFAOYSA-N
rxn:4:189208:224390,O=C(ON1C(=O)CCC1=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1Cl,MGQHPBMATLGNRY-UHFFFAOYSA-N
rxn:4:189448:224331,COC1CN(C(=O)c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c(Cl)c2)C1,KZSGZNGYZFOQPO-UHFFFAOYSA-N
rxn:4:189533:224386,COc1cc(CN2CCC2)cc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)c1,GOPFJVDFUHPTLS-UHFFFAOYSA-N
rxn:4:189601:225658,Cc1cc(-c2ccc(-c3ccc(F)cc3)nc2)ccc1C(=O)ON1C(=O)CCC1=O,MOFZKISRCXDBSM-UHFFFAOYSA-N
rxn:4:189653:224390,O=C(CN1CCCC1)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,YXQBEZZPKFOHTJ-UHFFFAOYSA-N
rxn:4:190705:224331,CCn1c(C(=O)OC)cc2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)ccc21,MDNAVCWJIWKNIQ-UHFFFAOYSA-N
rxn:4:192812:226130,FC(F)(F)c1ccc(-c2ccc(-c3ccc(CN4CCCC4)cc3)nc2)cc1,AYHJCWAONARAMM-UHFFFAOYSA-N
rxn:4:193523:224424,CCCC1CCC(c2ccc(-c3ccc(C(C)N4CCCC4)cc3)cc2)CC1,DRYKTVNACZFWHR-UHFFFAOYSA-N
rxn:4:196196:224424,CCCC1CCC(c2ccc(-c3ccc(N4C(=O)C=CC4=O)cc3)cc2)CC1,JQWDRLPRZYMIGO-UHFFFAOYSA-N
rxn:4:200592:224424,CCCC1CCC(c2ccc(-c3cccc(CN4CCN(CC)CC4)c3OCC)cc2)CC1,PHTQNFSMUDNWCT-UHFFFAOYSA-N
rxn:4:200606:224424,CCCC1CCC(c2ccc(-c3cc(OC)c(C(=O)N4CCN(CC)CC4)c(OC)c3)cc2)CC1,HZEDTRGDDUFPGG-UHFFFAOYSA-N
rxn:4:201804:224848,CC[C@H]1CC[C@H](c2ccc(-c3cc(OC(F)F)cc(C(=O)N4CCN(C)CC4)c3)cc2)CC1,RLEMGUZSGJVQEP-MXVIHJGJSA-N
rxn:4:201989:224054,CCOc1ccc(CN2CCN(C)CC2)cc1-c1ccc(-c2ccc(OC(C)C)cc2)cc1,JYQRZMRCUNKOHV-UHFFFAOYSA-N
rxn:4:203919:224441,CCOc1ccc(-c2ccc(-c3cc(CN4CCN(C)CC4)ccc3OC)cc2)cc1,JXJLXESURKJHFU-UHFFFAOYSA-N
rxn:4:204140:224122,COc1ccc(CSc2ccc(-c3cc(CN4CCN(C)CC4)cc(C(C)(C)C)c3)cc2)cc1,XLPMLZVGUHBHCQ-UHFFFAOYSA-N
rxn:4:204140:224462,CN1CCN(Cc2cc(-c3ccc(C4CCN(C5CC5)CC4)cc3)cc(C(C)(C)C)c2)CC1,OKDUVSPYVUWQSV-UHFFFAOYSA-N
rxn:4:205600:224424,CCCC1CCC(c2ccc(-c3cc(CN(C)C)ccn3)cc2)CC1,XDTTYSXMDHLPHI-UHFFFAOYSA-N
rxn:4:205979:224865,FC(F)(F)c1ccc(-c2cnc(-c3ccc(CCN4CCCCC4)cc3)cn2)cc1,CWHVLAMNWWUTBO-UHFFFAOYSA-N
rxn:4:207048:224854,Cc1cc(-c2ccccc2)cc(C)c1-c1cncc(CC2CCCN(C)CC2)c1,GIRUOMAANKGLOC-UHFFFAOYSA-N
rxn:4:210201:224424,CCCC1CCC(c2ccc(-c3cnc4c(c3)C(C#N)CC4)cc2)CC1,CCVOFXCSYJCCOC-UHFFFAOYSA-N
rxn:4:211786:224424,CCCC1CCC(c2ccc(-c3cnc4ccnc(Cl)c4c3)cc2)CC1,JHROGOCOYULMBS-UHFFFAOYSA-N
rxn:4:213265:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(C(=O)N4CCC(N5CCC(Oc6nccs6)CC5)CC4)o3)cc2)CC1,LXYDTBOFYDFODW-MCZWQBSQSA-N
rxn:4:216681:224424,CCCC1CCC(c2ccc(-c3cnc(-n4ccnc4C)s3)cc2)CC1,XRQKYZGBGFXYNZ-UHFFFAOYSA-N
rxn:4:218092:224424,CCCC1CCC(c2ccc(-c3cnc4ncc(Cl)n4c3)cc2)CC1,ZKZRWEGJYNEWKO-UHFFFAOYSA-N
rxn:4:220852:224424,CCCC1CCC(c2ccc(-c3cnc4ncc([N+](=O)[O-])c-4[nH]3)cc2)CC1,BWXIHVPYRRAMIR-UHFFFAOYSA-N
rxn:4:222126:224424,CCCC1CCC(c2ccc(-c3ccc(Cn4c(CN5CCN(C)CC5)nc5c4c(=O)n(C)c(=O)n5C)cc3)cc2)CC1,LSKSCEPLPXNDLK-UHFFFAOYSA-N
rxn:4:222389:174388,COC(=O)c1ccc(OCc2ccccc2C)c(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1,IGUGGDQDSXSRNC-UHFFFAOYSA-N
rxn:4:222621:174376,COc1cc(C(=O)OC(C)(C)C)cc(OC)c1-c1cc(CC(C)C)nc(C2CCCNC2)c1,HXWZJVKYSUSGGN-UHFFFAOYSA-N
rxn:4:224331:189401,COc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1CN(C)C,PGMVGQDPGCQBMY-UHFFFAOYSA-N
rxn:4:224331:189939,COc1cc(C(=O)N2CCOCC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,GPIXXNXRYJBOEV-UHFFFAOYSA-N
rxn:4:224331:189988,O=C1CCN(CCc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CC1,SRHQDMRMTHATJF-UHFFFAOYSA-N
rxn:4:225483:203859,CN(C)C1CCN(Cc2ccc(-c3ccc(-c4ccc(Cl)cc4)cc3)cc2)C1,WPLOXJBEJBTPGZ-UHFFFAOYSA-N
rxn:4:173551:224497,CCN1CCN(Cc2ccc(-c3cc(C(=O)OC(C)(C)C)cc(-c4cccc(OC(F)(F)F)c4)c3)cc2)CC1,WRGAXGKQPHXTFX-UHFFFAOYSA-N
rxn:4:184100:223139,Cc1cc(CN(C(=O)OC(C)(C)C)C2CCC(C)(C)CC2)cc(-c2ccc(C3CCNCC3)nc2)c1,PBPHADVOFVKKAM-UHFFFAOYSA-N
rxn:4:186573:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cccc(C(C(=O)OC)N(C)C)c3)cc2)CC1,ODIWKPKYIBIRIR-YOQWSDCESA-N
rxn:4:188461:224331,COC(=O)c1cc([N+](=O)[O-])cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1Cl,RHYFQAWBAMGWSK-UHFFFAOYSA-N
rxn:4:188769:224331,COC(=O)c1cc(C)c(C#N)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1,TXNNIEKSALWYHC-UHFFFAOYSA-N
rxn:4:189533:224390,COc1cc(CN2CCC2)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,QIVJBXJJHFZTDZ-UHFFFAOYSA-N
rxn:4:189653:224348,O=C(CN1CCCC1)c1ccc(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)cc1,KISDYCGRWJGXDP-UHFFFAOYSA-N
rxn:4:190203:224348,CN(Cc1ccc(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)c(F)c1)C1CCOCC1,JLUYRCYOKFZQBC-UHFFFAOYSA-N
rxn:4:190204:224331,CN(Cc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F)C1CCOCC1,LRZYAYGOQRNVMT-UHFFFAOYSA-N
rxn:4:190702:224331,CCOC(=O)c1cc2c(C)c(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)ccc2[nH]1,BEVGRNSXQAPOKX-UHFFFAOYSA-N
rxn:4:190773:228392,COCCN1CCc2cc(-c3ccc(C(F)(F)F)cc3)ccc2C1,XGXGKUIXYLUUJG-UHFFFAOYSA-N
rxn:4:193152:224331,FC(F)(F)c1ccc(-c2ccc(-c3cc(CN4CCCC4)ccc3Cl)cn2)cc1,KHYKDIMIKUCRNK-UHFFFAOYSA-N
rxn:4:201989:224029,CCOc1ccc(CN2CCN(C)CC2)cc1-c1ccc2cc(-c3ccccc3)ccc2c1,QPAIQCBNZBZSAG-UHFFFAOYSA-N
rxn:4:202161:224874,COc1cc(CN2CCC(N(C)C)CC2)ccc1-c1cccc(COC2CCCCC2)c1,AGKKIPWYCGJNEO-UHFFFAOYSA-N
rxn:4:203859:224534,CN(C)C1CCN(Cc2ccc(-c3ccccc3OCc3ccc(Cl)cc3)cc2)C1,BJAJVDHRRDPHAP-UHFFFAOYSA-N
rxn:4:203956:224877,CC(C)N1CCN(C(=O)c2ccc(-c3ccc(COC4CCCCC4)cc3)cc2)CC1,SFAZWGLGZDHFQX-UHFFFAOYSA-N
rxn:4:206903:224853,CN1CCN(Cc2ccc(-c3ccc(C4CCC(C)(C)CC4)cc3)cc2)CC1,JTQWZURFDATTQZ-UHFFFAOYSA-N
rxn:4:207351:225407,COc1cc2c(C(C)=O)c[nH]c2nc1-c1ccc(C2CCCCCC2)cc1,DJFZNVQRSXWDCO-UHFFFAOYSA-N
rxn:4:208011:224846,C#Cc1ncc(-c2ccc(C3CCC(CC)CC3)cc2)cn1,BUAHHHQIJNWNMG-UHFFFAOYSA-N
rxn:4:212209:224424,CCCC1CCC(c2ccc(-c3ccc4nc(C)cnc4c3)cc2)CC1,WEDKTRDFKZSUKD-UHFFFAOYSA-N
rxn:4:215871:224424,CCCC1CCC(c2ccc(-c3cccc(CN4CCN(C)CC4)n3)cc2)CC1,YUGSXYUWMJRIBI-UHFFFAOYSA-N
rxn:4:215945:224424,CCCC1CCC(c2ccc(-c3cc(N4CCC(N(C)C)CC4)ccn3)cc2)CC1,UFHIWXQCHGTSQF-UHFFFAOYSA-N
rxn:4:216107:224424,CCCC1CCC(c2ccc(-c3ccc4ncc(CN(C)C)n4c3)cc2)CC1,JJFFUSQGDIITPH-UHFFFAOYSA-N
rxn:4:218996:224424,CCCC1CCC(c2ccc(-c3cnc(OCC4CCN(Cc5c(C)noc5C)CC4)nc3)cc2)CC1,BIBUPFXYEQZPNL-UHFFFAOYSA-N
rxn:4:220843:224424,CCCC1CCC(c2ccc(-c3cnc4c([N+](=O)[O-])cnn4c3)cc2)CC1,JDFJINBMCMBQCC-UHFFFAOYSA-N
rxn:4:221013:224424,CCCC1CCC(c2ccc(-c3cnc4nc(Cl)[nH]c4n3)cc2)CC1,JUMKPYSCLNPKDC-UHFFFAOYSA-N
rxn:4:221018:224424,CCCC1CCC(c2ccc(-c3nc4ccc(Cl)nn4n3)cc2)CC1,BEKZDMAUYXGWDZ-UHFFFAOYSA-N
rxn:4:221048:224424,CCCC1CCC(c2ccc(-c3cn4ncnc4nc3C)cc2)CC1,BNNBTYOWHPIBNZ-UHFFFAOYSA-N
rxn:4:221062:224424,CCCC1CCC(c2ccc(-c3nn(C)c4c(Cl)ncnc34)cc2)CC1,YNFMTEMKPRNCMB-UHFFFAOYSA-N
rxn:4:222389:173620,CCOC(=O)c1c(C)oc2cc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)c(OC(=O)c3ccc(F)cc3)cc12,QPUIWTBKXIWYDA-UHFFFAOYSA-N
rxn:4:224331:188724,COC(OC)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cnc1F,VCMGTOBDKMBJGC-UHFFFAOYSA-N
rxn:4:224424:207070,CCCC1CCC(c2ccc(-c3cc(C4CC4)cc(N4CCN(C)CC4)c3)cc2)CC1,ARYNCKIRLAYNEP-UHFFFAOYSA-N
rxn:4:173536:222622,CCC(C)c1cc(-c2ccc(OCc3ccccc3)cc2OCc2ccccc2)cc(C2CCCNC2)n1,BAZXJCRTFIYXIO-UHFFFAOYSA-N
rxn:4:175939:223411,COc1cc(COC2CCCCO2)ccc1-c1cc2cccnc2[nH]1,NQEZXGOWBBSKCW-UHFFFAOYSA-N
rxn:4:186874:224390,Fc1cc(OCCN2CCOCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,JBZUSRKFKSYCTB-UHFFFAOYSA-N
rxn:4:187768:224331,CCOC(=O)Cc1c[nH]c2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c(C)cc12,XOPBXCAWCXQPFV-UHFFFAOYSA-N
rxn:4:187768:224390,CCOC(=O)Cc1c[nH]c2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c(C)cc12,PEKNBMBLZJOUIM-UHFFFAOYSA-N
rxn:4:188882:224390,CON(C)C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1,WFOSVBOKOIMAGV-UHFFFAOYSA-N
rxn:4:189602:225701,Cc1cc(C(=O)ON2C(=O)CCC2=O)ccc1-c1ccc(-c2cccc(F)c2)nc1,JCILHLYNXLDBOI-UHFFFAOYSA-N
rxn:4:189907:224390,Cc1cc(C(=O)N(C)C(C)C)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,QYLZVGANESJCKB-UHFFFAOYSA-N
rxn:4:190202:224331,CN(Cc1ccc(F)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1)C1CCOCC1,NWSXRYNKIOPJJR-UHFFFAOYSA-N
rxn:4:190633:224331,COCCN1C(=O)C(=O)c2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)ccc21,BMUUUATYWFHHOS-UHFFFAOYSA-N
rxn:4:193122:224390,O=C(c1cc(F)c(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1)N1CCCC1,SVHLDTHDQRFSST-UHFFFAOYSA-N
rxn:4:193915:224390,FC(F)(F)c1ccc(-c2ncc(-c3ccc(C4CCN(C5COC5)CC4)cc3)cn2)cc1,KXEVDRWVZANTDE-UHFFFAOYSA-N
rxn:4:196629:224390,O=C1CCCN1c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F,ZUPXOLHFPNUTJL-UHFFFAOYSA-N
rxn:4:203863:224331,CCN1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2Cl)CC1,ZKRPLFRLWMBARZ-UHFFFAOYSA-N
rxn:4:204140:224103,CN1CCN(Cc2cc(-c3ccc(C(=O)OCc4ccccc4)cc3)cc(C(C)(C)C)c2)CC1,CMGVLSAZEMIYHL-UHFFFAOYSA-N
rxn:4:207036:224708,CN1CCCN(Cc2ccc(-c3ccc4cc(OC(F)(F)F)ccc4c3)cc2)CC1,UMIKKVJUXMTFBY-UHFFFAOYSA-N
rxn:4:207037:224460,CN1CCCN(Cc2cccc(-c3cc(C4CC4)cc(N4CCCCC4)c3)c2)CC1,HPBMEPQSTZBYQP-UHFFFAOYSA-N
rxn:4:207048:224424,CCCC1CCC(c2ccc(-c3cncc(CC4CCCN(C)CC4)c3)cc2)CC1,ZNALDNAQGJIPIZ-UHFFFAOYSA-N
rxn:4:207048:224852,Cc1cc(C)cc(-c2ccc(-c3cncc(CC4CCCN(C)CC4)c3)cc2)c1,FCICIFXZCKNODI-UHFFFAOYSA-N
rxn:4:211844:224424,CCCC1CCC(c2ccc(-c3ccc4nc(Cl)cnc4c3F)cc2)CC1,CDXQKPHOWXJYPI-UHFFFAOYSA-N
rxn:4:214700:224424,CCCC1CCC(c2ccc(-c3cncc(CN4CCN(CC)CC4)c3)cc2)CC1,WLABDMYVMYQQIM-UHFFFAOYSA-N
rxn:4:218600:224424,CCCC1CCC(c2ccc(-c3cnn(CCN4CCN(C(=O)OC(C)(C)C)CC4)c3)cc2)CC1,SUFKOYVMYSYCLS-UHFFFAOYSA-N
rxn:4:222389:173460,COC(=O)Cc1cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)ccc1OCc1ccccc1,SWSSSZQEWIBEJW-UHFFFAOYSA-N
rxn:4:224331:188230,COC(=O)c1cc(C#N)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1,WQGLOILLKRLLHB-UHFFFAOYSA-N
rxn:4:224331:189248,CN(C)CCc1ccc(F)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1,LAZUBHUJOHZZOA-UHFFFAOYSA-N
rxn:4:224331:189615,CC(C)N(C)Cc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,OBWWRTDSVOPHEU-UHFFFAOYSA-N
rxn:4:224331:189952,COc1c(Cl)cc(C(=O)N2CCOCC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,QIUIAVMKFLKXOK-UHFFFAOYSA-N
rxn:4:224390:186659,COc1cc(C(=O)ON2C(=O)CCC2=O)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,IDJAPBBVNQEOAX-UHFFFAOYSA-N
rxn:4:224390:189939,COc1cc(C(=O)N2CCOCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,DEGIPSWGMGAADV-UHFFFAOYSA-N
rxn:4:224390:190231,COc1c(Cl)cc(C(=O)N2CCOC(C)C2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,HABFKZZQSYDFGU-UHFFFAOYSA-N
rxn:4:224390:190832,CCOC(=O)c1cnc2cc(C)c(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c(C)c2c1Cl,FMJKBBSODRKVLN-UHFFFAOYSA-N
rxn:4:224390:191764,COc1c(Cl)cc([N+](=O)[O-])cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,PIUBMDWTKWXOSC-UHFFFAOYSA-N
rxn:4:224390:193258,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1)N1CCOCC1,UIRKGIMRNXURAT-UHFFFAOYSA-N
rxn:4:224390:193409,O=C1CCN(C(=O)c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c(F)c2F)CC1,BFXSTUYWWKDIJS-UHFFFAOYSA-N
rxn:5:191494:228066:227812,CC(=O)Oc1cnc(-c2cccc(CC(C)C)c2)c(-c2ccc3c(c2)OCCO3)c1,PPHZBOQCCPQRBK-UHFFFAOYSA-N
rxn:4:183116:224390,O=C1CCSc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2C1,YGNWPUGQHRBQIR-UHFFFAOYSA-N
rxn:4:184261:224390,COC(=O)COc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1C#N,IDFNNKRLCDYMRK-UHFFFAOYSA-N
rxn:4:186352:224390,CN(C)Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1OC(F)(F)F,YFBGIRNFPVQFML-UHFFFAOYSA-N
rxn:4:186842:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cccc(C(C)(C(=O)OC)N(C)C)c3)cc2)CC1,LGHPGYNBSJWTTM-TUNMPCEVSA-N
rxn:4:186847:224390,FC(F)(F)c1ccc(-c2ncc(-c3ccc(OCCN4CCOCC4)cc3)cn2)cc1,MHXVKVHDLXZSHH-UHFFFAOYSA-N
rxn:4:187735:224390,CCOC(=O)CN1C(=O)Cc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc21,UDLVPARRYLSGMP-UHFFFAOYSA-N
rxn:4:189248:224390,CN(C)CCc1ccc(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,PZSVLIQVPMLHDW-UHFFFAOYSA-N
rxn:4:189451:224390,COC1CN(C(=O)c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2F)C1,MUTWJYGVPLMWDI-UHFFFAOYSA-N
rxn:4:190256:224390,COc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1OC1CCN(C)CC1,OXKRGRDCENLBTQ-UHFFFAOYSA-N
rxn:4:190671:224348,COC(=O)C(=O)c1c[nH]c2cc(-c3ccc(-c4cccc(C(F)(F)F)c4)nc3)c(C)cc12,GYZKWFLNEGLMKC-UHFFFAOYSA-N
rxn:4:190685:224013,COC(=O)Cc1c[nH]c2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)c(C)cc12,RPRHEVZEGLHXQE-UHFFFAOYSA-N
rxn:4:190752:224390,COc1cc(C=C[N+](=O)[O-])c2c(c1-c1cnc(-c3ccc(C(F)(F)F)cc3)nc1)CCCO2,NXIYJBXYCBMORE-UHFFFAOYSA-N
rxn:4:190814:224390,O=C(ON1C(=O)CCC1=O)c1ccc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc2c1,IDITZHLEVWMYLJ-UHFFFAOYSA-N
rxn:4:193752:224390,CC1CCCN(C(=O)c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c(Cl)c2)C1,DRTSDJXSYVJYQQ-UHFFFAOYSA-N
rxn:4:193872:224390,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(Cl)c1)N1CCC2(CC1)CC2,NTFLLNWZGYTVRK-UHFFFAOYSA-N
rxn:4:197753:224390,CC(=O)N1CCc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c(C)cc21,AQXZJOGAPQTHKY-UHFFFAOYSA-N
rxn:4:203403:224331,COC1CN(C(=O)c2ncc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2F)C1,YNDZKZIEYYPOMF-UHFFFAOYSA-N
rxn:4:203859:224151,Cc1cc(-c2ccc(CN3CCC(N(C)C)C3)cc2)cc(Cl)c1OCc1ccccc1,MYUTYVHOINTMPJ-UHFFFAOYSA-N
rxn:4:207036:225071,CN1CCCN(Cc2ccc(-c3ccc(-c4ccc(Cl)cc4)c(F)c3)cc2)CC1,QSVSOZHYGYXRRJ-UHFFFAOYSA-N
rxn:4:222389:175957,CCc1cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)ccc1-c1ccc(C(=O)OC)cc1,HWTOCUGGRUVBFP-UHFFFAOYSA-N
rxn:4:224331:189801,COc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1C(=O)N1CCCC1,NEDHVWKOKRVXFL-UHFFFAOYSA-N
rxn:4:224390:185974,COc1cc(C#N)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1OC(C)=O,DLQQVTYCXRHDDW-UHFFFAOYSA-N
rxn:4:224390:186318,CCCOc1cc(C)c([N+](=O)[O-])cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,SNNSOAICDFXFIX-UHFFFAOYSA-N
rxn:4:224390:186753,COc1cc(CN(C)C2CC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,HCJHEBMRGGDDCF-UHFFFAOYSA-N
rxn:4:224390:189621,CCN(C)C(C)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,MLEHQFSIIHCQQT-UHFFFAOYSA-N
rxn:4:224390:189773,Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1CN(C)C1CC1,CVFWJTJYIHCXOZ-UHFFFAOYSA-N
rxn:4:224390:189780,CN(Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1)C1CCC1,JLQNITMYNKGWKP-UHFFFAOYSA-N
rxn:4:224390:193385,O=S(=O)(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F)N1CCOCC1,GGVVBJYWHURXEZ-UHFFFAOYSA-N
rxn:4:224390:196627,O=C1CCCN1c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1,GQBYASWFXFGAHK-UHFFFAOYSA-N
rxn:4:224390:196851,Cc1nc(C2CCOC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,PDHVQFNDTSQDIO-UHFFFAOYSA-N
rxn:4:224390:197030,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1N1CCCCC1=O,ZXOFWMMYBIJSRK-UHFFFAOYSA-N
rxn:5:190418:229168:223321,COc1nc(C)sc1-c1ccc(CC2CC(=O)N(c3ccc(-c4ccc(C)c5[nH]ncc45)cc3C)C2=O)cc1,QXWAYIHVHWXVPQ-UHFFFAOYSA-N
rxn:4:182031:224390,CC1(C)C(=O)CC1c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,ZGESXPDZLSKQQP-UHFFFAOYSA-N
rxn:4:183254:224390,O=C1CC2(CCC2)S(=O)(=O)c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc21,YMQVYIVFQZFCQK-UHFFFAOYSA-N
rxn:4:184650:224390,CCOC(=O)Cc1cc(C#N)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1C,BZTBKLWZXZEPJJ-UHFFFAOYSA-N
rxn:4:186186:224390,COC(=O)Cc1cc(C)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(C#N)c1,OLDGCKMQYOELMJ-UHFFFAOYSA-N
rxn:4:187752:224331,CCOC(=O)C(=O)c1c[nH]c2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c(C)cc12,LQUMFMNUBYQZAV-UHFFFAOYSA-N
rxn:4:189345:224390,CN(C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1)C1CC1,ORVHJRRVMODSAX-UHFFFAOYSA-N
rxn:4:189435:224390,COc1cc(C2(C#N)CCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,ABRZRQHBYBUQKH-UHFFFAOYSA-N
rxn:4:189775:224390,FC(F)(F)c1ccc(-c2ncc(-c3ccc(CCN4CCCC4)cc3)cn2)cc1,JZPGOZWVJZQKEL-UHFFFAOYSA-N
rxn:4:189915:222689,O=C(Nc1ccc(Cl)cn1)c1ccc(-c2cc(CCN3CCOCC3)ccc2F)cc1,VQHGARZCACHKEV-UHFFFAOYSA-N
rxn:4:189988:224390,O=C1CCN(CCc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CC1,AFWJPEUKADMBSK-UHFFFAOYSA-N
rxn:4:190773:224390,COCCN1CCc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc2C1,PNRYQQHONNIJDZ-UHFFFAOYSA-N
rxn:4:192582:224390,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1)N1CCC1,JIVBWJYMVNLSRS-UHFFFAOYSA-N
rxn:4:193161:224390,Fc1ccc(CN2CCCC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,WWBGEGLXHGBHOQ-UHFFFAOYSA-N
rxn:4:196951:224390,CN1CCCC1c1cccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,ISKNTCVKDGVAGP-UHFFFAOYSA-N
rxn:4:222389:173470,CCOc1cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)ccc1C(=O)OCc1ccccc1,XVOBIEMHUUJNJB-UHFFFAOYSA-N
rxn:4:224390:179620,CC(=O)c1cc(C(C)=O)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,OWWWEMUYIWIUKE-UHFFFAOYSA-N
rxn:4:224390:180076,Cc1cc(C(=O)C(C)C)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,VYIXPPWXPIINKA-UHFFFAOYSA-N
rxn:4:224390:183246,CC1(C)CC(=O)Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc21,UDBKYKYAZKZDPD-UHFFFAOYSA-N
rxn:4:224390:185992,COC(=O)c1cc(C#N)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1OC,SSHWCXTYXGLXNP-UHFFFAOYSA-N
rxn:4:224390:186151,COCCOc1cc(C)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cn1,FUAKMWOJJVWZSY-UHFFFAOYSA-N
rxn:4:224390:186328,CN(C)CCOc1cc(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F,XMGHAAIERTXWTH-UHFFFAOYSA-N
rxn:4:224390:189932,COc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1C(=O)N1CCOCC1,GVDLCWJNKMTJNH-UHFFFAOYSA-N
rxn:4:224390:189948,COc1cc(CN2CCC(F)(F)C2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,RLFJLMGWHNMOML-UHFFFAOYSA-N
rxn:4:224390:193054,O=C(c1cccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1Cl)N1CCCC1,WXCJUBFPZVHATN-UHFFFAOYSA-N
rxn:4:224390:193287,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1F)N1CCOCC1,RTNMQTPVHBWHOT-UHFFFAOYSA-N
rxn:4:224390:196710,O=C1CCOCC1c1ccnc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,FNOGMDSBUUOQQY-UHFFFAOYSA-N
rxn:4:224390:197051,CN1CCCC(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)C1,OPTZWHHBRWNHJF-UHFFFAOYSA-N
rxn:4:176066:222389,COc1ccc(OS(=O)(=O)c2cc(C)c(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)cc2C)cc1,CTQFDYNXLPMXQJ-UHFFFAOYSA-N
rxn:4:180099:224390,CC(=O)C(C)(C)c1ccc(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,PYEOHZRBDAPWQV-UHFFFAOYSA-N
rxn:4:184345:224390,CCOC(=O)CC(=O)c1ncc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1Cl,RSRCHAZIRGAQSE-UHFFFAOYSA-N
rxn:4:186799:224390,O=C(COc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F)N1CCOCC1,DPUYBTRXCJNIRN-UHFFFAOYSA-N
rxn:4:189601:225701,Cc1cc(-c2ccc(-c3cccc(F)c3)nc2)ccc1C(=O)ON1C(=O)CCC1=O,QNJKOFQNQOZKIZ-UHFFFAOYSA-N
rxn:4:189697:224390,COC(=O)C1CC(=O)N(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)C1,JOTJFBBOVRSCIW-UHFFFAOYSA-N
rxn:4:189812:224390,COC1CN(C(=O)c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c(C)c2)C1,FRIRLUZDTHZPLV-UHFFFAOYSA-N
rxn:4:190203:223334,CN(Cc1ccc(-c2cc3ccc(F)cc3[nH]2)c(F)c1)C1CCOCC1,IEPWFLDHBUEINL-UHFFFAOYSA-N
rxn:4:190753:224348,CN(C)S(=O)(=O)Oc1ccc2cc(-c3ccc(-c4cccc(C(F)(F)F)c4)nc3)ccc2c1,ONQMZKDZEPHPHB-UHFFFAOYSA-N
rxn:4:190787:224390,CON(C)C(=O)C1CCc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc2O1,VVDXBSJYWAPUIQ-UHFFFAOYSA-N
rxn:4:192890:224390,Cc1c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc(C(=O)N(C)C)c1F,ZNMOYXZHKBGTAM-UHFFFAOYSA-N
rxn:4:193318:224390,CN1CCC(Oc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)C1,GRLZTQXTXYITJN-UHFFFAOYSA-N
rxn:4:193757:224390,CC1CCCN(C(=O)c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c(F)c2)C1,VUFZOYPHPIQITE-UHFFFAOYSA-N
rxn:4:193789:224390,CCN1CCC(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CC1,LWKXZRGHXYQXGA-UHFFFAOYSA-N
rxn:4:194439:224390,CC(C)C(=O)N1CCc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc21,MXEMQPJWLDFCDQ-UHFFFAOYSA-N
rxn:4:196637:224390,Cc1cc(N2C(=O)C=CC2=O)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,RNSHDTBNDWLJGF-UHFFFAOYSA-N
rxn:4:196952:224390,CN1CCCC1c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,GQHSJRCVKUIEDJ-UHFFFAOYSA-N
rxn:4:203859:223730,Cc1ccc(C(C)C)c(OCc2ccc(-c3ccc(CN4CCC(N(C)C)C4)cc3)cc2)c1,PWEUYZGIMXBVQM-UHFFFAOYSA-N
rxn:4:203919:224928,COC(=O)c1ccc2cc(-c3cc(CN4CCN(C)CC4)ccc3OC)ccc2c1,UDXCNYMADSGEOM-UHFFFAOYSA-N
rxn:4:203993:223731,Cc1ccc(C(C)C)c(OCc2cccc(-c3ccc(CN4CCC(N(C)C)CC4)cc3)c2)c1,LVBKFGRTQYVDGG-UHFFFAOYSA-N
rxn:4:215871:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCN(C)CC4)n3)cc2)CC1,YUGSXYUWMJRIBI-HZCBDIJESA-N
rxn:4:224390:184393,COC(=O)Cc1ccc(C#N)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1C(F)F,NYHOPHWWAHRGHP-UHFFFAOYSA-N
rxn:4:224390:186306,CN(C)CCOc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1Cl,KWORAKWTZORECZ-UHFFFAOYSA-N
rxn:4:224390:186460,Cc1cc(OCC2CC2)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1[N+](=O)[O-],WUMYTFQYRKBHHC-UHFFFAOYSA-N
rxn:4:224390:189292,CON(C)C(=O)c1ccc(C)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,YRPWEECZXYGADR-UHFFFAOYSA-N
rxn:4:224390:189448,COC1CN(C(=O)c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c(Cl)c2)C1,KXQURKWETILRLQ-UHFFFAOYSA-N
rxn:4:224390:190202,CN(Cc1ccc(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1)C1CCOCC1,IUSRKICSUYAOSY-UHFFFAOYSA-N
rxn:4:224390:193451,COc1cc(N2CCOCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,XTTGWSVJDWCROC-UHFFFAOYSA-N
rxn:4:224390:193782,O=C1CC(c2ccccc2)C(=O)N1c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,XKCXGZWZMNZIRL-UHFFFAOYSA-N
rxn:4:224390:196849,FC(F)(F)c1ccc(-c2ncc(-c3cncc(C4CCCOC4)c3)cn2)cc1,KKWNEIXGZSMPLI-UHFFFAOYSA-N
rxn:4:226964:190203,CN(Cc1ccc(-c2ccc3cc(F)ccc3c2)c(F)c1)C1CCOCC1,DUSGPHKPQWPIPW-UHFFFAOYSA-N
rxn:4:180526:224390,Cc1c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc(-c2cccc(S(C)(=O)=O)c2)c1C,MNXIBLHMRWZVBQ-UHFFFAOYSA-N
rxn:4:183245:224390,CC1(C)CCc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc2C1=O,CIWKROXIWCKHHC-UHFFFAOYSA-N
rxn:4:184698:224390,CN(C)CCCOc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,SKMXPFXRSNLNIN-UHFFFAOYSA-N
rxn:4:189208:225647,Cc1cnn(-c2ccc(-c3ccc(C(=O)ON4C(=O)CCC4=O)c(Cl)c3)c(C)c2)c1,QFLWEKZKEYVZJC-UHFFFAOYSA-N
rxn:4:189208:226791,Cc1nc(-n2cccn2)ncc1-c1ccc(C(=O)ON2C(=O)CCC2=O)c(Cl)c1,YYPBKNODVGWUET-UHFFFAOYSA-N
rxn:4:189543:224386,COC1CN(Cc2cc(F)cc(-c3cnc(-c4cccc(C(F)(F)F)c4)nc3)c2)C1,XJWKFROCZCBDRW-UHFFFAOYSA-N
rxn:4:189601:225835,Cc1cc(-c2cnc(-c3ccc(F)cc3)nc2)ccc1C(=O)ON1C(=O)CCC1=O,QHOQYCOPYKSZRD-UHFFFAOYSA-N
rxn:4:189780:224331,CN(Cc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1)C1CCC1,GKRQEPCXFUPSQB-UHFFFAOYSA-N
rxn:4:189960:224390,COc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(F)c1C(=O)N1CCOCC1,QVPKRFUSEUCPNG-UHFFFAOYSA-N
rxn:4:190102:222689,O=C(Nc1ccc(Cl)cn1)c1ccc(-c2ccc(CCN3CCC(F)CC3)cc2)cc1,QYJVMJPNLMFVRJ-UHFFFAOYSA-N
rxn:4:190203:225697,CN(Cc1ccc(-c2cncc(-c3ccc(F)cc3)c2)c(F)c1)C1CCOCC1,VZAJQOUZBFEMHU-UHFFFAOYSA-N
rxn:4:190277:224390,Cc1cc(CC(=O)N2CCCC(F)(F)C2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,VBQIREZVSRHBGL-UHFFFAOYSA-N
rxn:4:190536:224390,COC(=O)C(=O)c1c[nH]c2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc12,QNWZJCMYNQYFQS-UHFFFAOYSA-N
rxn:4:205983:225587,FC(F)(F)c1ccc(-c2ccc(-c3cccc(CN4CCOCC4)c3)nn2)cc1,JCJCMWCKMWJNPA-UHFFFAOYSA-N
rxn:4:215535:224424,CCCC1CCC(c2ccc(-c3ccc(-c4cccc(C#N)n4)nc3)cc2)CC1,BYKHWKFRHBIBAU-UHFFFAOYSA-N
rxn:4:221998:224424,CCCC1CCC(c2ccc(-c3cnn(CC4CN(Cc5ncnn5C)C4)c3)cc2)CC1,LIFOUGOOVYLUJB-UHFFFAOYSA-N
rxn:4:222389:178331,Cc1ccc(OC(=O)c2ccc(C)c(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)c2)c(C)c1,XWYOICLNLZUZGV-UHFFFAOYSA-N
rxn:4:224390:189619,CCN(C)Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1C,HUCDVEZANMDESA-UHFFFAOYSA-N
rxn:4:224390:189633,FC(F)(F)c1ccc(-c2ncc(-c3ccc(OCC4CCCCO4)cn3)cn2)cc1,HPEISKOQSDHOKN-UHFFFAOYSA-N
rxn:4:224390:189656,Cc1cc(C(=O)N(C)C2CC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,VWXXAEZBRSGGRO-UHFFFAOYSA-N
rxn:4:224390:189846,O=C(CN1C(=O)CCCC1=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,OYXBWIZYVDDLET-UHFFFAOYSA-N
rxn:4:224390:192580,Fc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cnc1OC1CCSC1,WTRJJEYZPDGCHW-UHFFFAOYSA-N
rxn:4:224390:193354,O=S1(=O)CCC(N=Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)C1,BUOCAKBKNRSYQL-UHFFFAOYSA-N
rxn:4:224390:193434,Cc1cc(C(=O)N2CCCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,KBOQYDIBJBBYPB-UHFFFAOYSA-N
rxn:4:224390:194619,FC(F)(F)c1ccc(-c2ncc(-c3ccc4cc(CN5CCCC5)ccc4c3)cn2)cc1,HZWZSXHLJDOZEN-UHFFFAOYSA-N
rxn:4:224390:197851,COc1cc2c(cc1-c1cnc(-c3ccc(C(F)(F)F)cc3)nc1)CCN(C)C2,CMGNYTHHBBVNAJ-UHFFFAOYSA-N
rxn:4:225835:189208,O=C(ON1C(=O)CCC1=O)c1ccc(-c2cnc(-c3ccc(F)cc3)nc2)cc1Cl,UQFPXMBMULTVHD-UHFFFAOYSA-N
rxn:4:227385:189208,Cc1nc(C(C)(C)C)ncc1-c1ccc(C(=O)ON2C(=O)CCC2=O)c(Cl)c1,GFSUBUWSQVBXSZ-UHFFFAOYSA-N
rxn:4:182020:224390,O=C1CC(=O)CC(c2cccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c2)C1,LSGWWOFNZCZDQV-UHFFFAOYSA-N
rxn:4:182058:224390,O=C1CC(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)C12CCC2,CRLCJAZQGASKHR-UHFFFAOYSA-N
rxn:4:186273:224390,CN(C)C(=O)COc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1,NQCHJSKUTNWSEN-UHFFFAOYSA-N
rxn:4:186450:224390,CCN(CC)C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1Cl,YOOYSLIAOVLHTG-UHFFFAOYSA-N
rxn:4:189164:224331,O=C(CN1C(=O)CSC1=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,RFAMEOPJIVKICJ-UHFFFAOYSA-N
rxn:4:190117:224390,FC(F)CN1CCC(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CC1,CKHAVYCOQMEJSR-UHFFFAOYSA-N
rxn:4:190666:224390,COCCN1Cc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc2C1=O,UVQZDZGGSGTPLD-UHFFFAOYSA-N
rxn:4:192509:224390,CC(C)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc([N+](=O)[O-])c1,CJCLTZZCMNOHHC-UHFFFAOYSA-N
rxn:4:193350:224390,CN1CCC(Oc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2F)C1,UHFUQXUNJUFYEZ-UHFFFAOYSA-N
rxn:4:193433:224390,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cnc1OC1CCOCC1,RFZGCLRDQPEIFK-UHFFFAOYSA-N
rxn:4:193554:224390,FC(F)(F)c1ccc(-c2ncc(-c3ccc(CN4CCOC45COC5)cc3)cn2)cc1,HHADVNBOBYNWBR-UHFFFAOYSA-N
rxn:4:193772:224390,CC1CCCCN1C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1,SSQVDBOFHVPTJS-UHFFFAOYSA-N
rxn:4:197804:224390,COc1cc2c(cc1-c1cnc(-c3ccc(C(F)(F)F)cc3)nc1)CCN(C)C2=O,RGVVNOUOQFBRNN-UHFFFAOYSA-N
rxn:4:202092:223731,Cc1ccc(C(C)C)c(OCc2cccc(-c3ccc(CCN4CCC(N(C)C)CC4)cc3)c2)c1,MHDZDHGZJFQZAI-UHFFFAOYSA-N
rxn:4:203372:224331,COC1CN(C(=O)c2ccnc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c2)C1,HJCUJTWPNLFJLZ-UHFFFAOYSA-N
rxn:4:203859:224540,CN(C)C1CCN(Cc2ccc(-c3cccc(OCc4ccc(F)cc4)c3)cc2)C1,HUYWHDDUTKLWPK-UHFFFAOYSA-N
rxn:4:205990:224941,FC(F)(F)c1ccc(-c2cnc(-c3ccc(CCN4CCOCC4)cc3)nc2)cc1,DHKMDOGFGZINDE-UHFFFAOYSA-N
rxn:4:206000:224941,FC(F)(F)c1ccc(-c2ncc(-c3ccc(CCN4CCOCC4)cc3)cn2)cc1,CYZPUJOEGZDFBO-UHFFFAOYSA-N
rxn:4:207037:226075,COc1ccc2cc(-c3cccc(CN4CCCN(C)CC4)c3)ccc2c1,ZMBZUAMYVJUTFS-UHFFFAOYSA-N
rxn:4:222389:178198,COC(=O)c1ccc(-c2ccc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)cc2C)cc1,GFHVQARIXOXEKZ-UHFFFAOYSA-N
rxn:4:224331:189415,Cc1cc(OC(C)C)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1[N+](=O)[O-],AXSTZVPPXNGHBK-UHFFFAOYSA-N
rxn:4:224348:186274,CCOC(=O)c1cc(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)c(C)c([N+](=O)[O-])c1,LJSHTIUSWFHTIV-UHFFFAOYSA-N
rxn:4:224348:189716,COC(=O)C1CCC(=O)N1c1ccc(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)cc1,KMPYHPFDXSGSBX-UHFFFAOYSA-N
rxn:4:224390:182036,CC1(C)CC(=O)C1c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,LZRMPIZWTZPNSR-UHFFFAOYSA-N
rxn:4:224390:183476,CCOC(=O)COc1cc(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1[N+](=O)[O-],JWBSXHBHPQTPQY-UHFFFAOYSA-N
rxn:4:224390:185996,COC(=O)c1cc(OC)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1C#N,ODZVBFWCVRRMRH-UHFFFAOYSA-N
rxn:4:224390:190196,CN(Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1Cl)C1CCOCC1,WDDFJASCMUXRJL-UHFFFAOYSA-N
rxn:4:224390:193240,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F)N1CCOCC1,MBQUVOXTQSAOGR-UHFFFAOYSA-N
rxn:4:224390:193271,O=C(c1cc(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F)N1CCOCC1,SSHCBFCHELUUHU-UHFFFAOYSA-N
rxn:4:224390:197928,FC(F)(F)c1ccc(-c2ncc(-c3ccc4c(c3)CCC4N3CCOCC3)cn2)cc1,JTNVVJIBBUQKAR-UHFFFAOYSA-N
rxn:4:224532:203859,CN(C)C1CCN(Cc2ccc(-c3ccc(COc4cccc(Cl)c4)cc3)cc2)C1,UJUGRVIICXBKKH-UHFFFAOYSA-N
rxn:4:228596:189208,CCc1ccc(-c2ccc(C(=O)ON3C(=O)CCC3=O)c(Cl)c2)c(C)n1,FQEBLVVRKIHSDZ-UHFFFAOYSA-N
rxn:4:183241:224390,CC1(C)CCC(=O)c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc21,YBQGZWLMZJHKST-UHFFFAOYSA-N
rxn:4:184362:224390,CCOC(=O)Cc1cc(F)c(C#N)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,VXBZHHWBPBYRDT-UHFFFAOYSA-N
rxn:4:184831:224390,COCCN(C)C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(C)c1,QQJNVCJZHDPSKF-UHFFFAOYSA-N
rxn:4:185959:224390,CCOC(=O)Cc1ncc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F,XEYVDEDJVUCUCR-UHFFFAOYSA-N
rxn:4:186873:224390,Fc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1OCCN1CCOCC1,JMIPPAFZJQFDCU-UHFFFAOYSA-N
rxn:4:189208:226821,O=C(ON1C(=O)CCC1=O)c1ccc(-c2ccc(-c3cscn3)nc2F)cc1Cl,YXXWARGGXUXTMW-UHFFFAOYSA-N
rxn:4:189397:224390,COc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1CN(C)C,KNUGKKBPYDNZIA-UHFFFAOYSA-N
rxn:4:189775:222689,O=C(Nc1ccc(Cl)cn1)c1ccc(-c2ccc(CCN3CCCC3)cc2)cc1,BMEHEXGGTBMVHM-UHFFFAOYSA-N
rxn:4:190190:224331,CN(Cc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1)C1CCOCC1,HCBCGRJLXDNOHA-UHFFFAOYSA-N
rxn:4:192586:224390,N#CC1(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2F)CCC1,KJPQTZHCVPFMKF-UHFFFAOYSA-N
rxn:4:193481:224390,O=C1CCN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2F)CC1,YWTXSBUJNUGMKK-UHFFFAOYSA-N
rxn:4:196590:224390,Cc1cc(C)c(S(N)(=O)=O)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,SRKLLFHBAYASIN-UHFFFAOYSA-N
rxn:4:197019:224390,Cc1nc(C2CCOCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,VSKITWKIPZHVBW-UHFFFAOYSA-N
rxn:4:197886:224390,CN(C)C1CCCc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc21,SKPNXWLPECZKMI-UHFFFAOYSA-N
rxn:4:206917:226064,CN1CCN(Cc2ccc(-c3ccc(C4CCCCC4)cc3)c(Cl)c2)CC1,XBQLLINOSRXCNU-UHFFFAOYSA-N
rxn:4:207037:225418,CCOc1ccc2cc(-c3cccc(CN4CCCN(C)CC4)c3)ccc2c1,VGMHQYOVVQFBRR-UHFFFAOYSA-N
rxn:4:215871:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCN(C)CC4)n3)cc2)CC1,YFXMYCVFIBWXQO-YHBQERECSA-N
rxn:4:217277:224424,CCCC1CCC(c2ccc(-c3cnc4[nH]ccc4c3C#N)cc2)CC1,CIEDHMZISVJLPR-UHFFFAOYSA-N
rxn:4:224390:186187,COC(=O)Cc1cc(C#N)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1C,FIGQYFYGXZKWLQ-UHFFFAOYSA-N
rxn:4:224390:186555,CCN(CC)Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1Cl,JMCCTIDDXFKOFF-UHFFFAOYSA-N
rxn:4:224390:189916,O=C(C(=O)N1CCCCC1)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,NZJLSGPGTYILSV-UHFFFAOYSA-N
rxn:4:224390:190669,COCCN1Cc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c(F)cc2C1=O,GUFKEVIUSKCLNY-UHFFFAOYSA-N
rxn:4:224390:190817,COC(=O)CN1C(=O)C(C)(C)c2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc21,FLALMLPMOJXKIW-UHFFFAOYSA-N
rxn:4:224390:194728,FC(F)(F)c1ccc(-c2ncc(-c3ccc4c(c3)CCN(CC3CCOCC3)C4)cn2)cc1,GSDBTVXCNKYMRJ-UHFFFAOYSA-N
rxn:4:224390:197574,CC(=O)N1CCc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c(F)cc21,OXNYZAODRRUYCU-UHFFFAOYSA-N
rxn:4:180644:224390,COC(=O)C1Cc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc2C1=O,NZQJUEIYPGVFAF-UHFFFAOYSA-N
rxn:4:182095:224971,CC1CCC(c2ccc(-c3ccc(CN4CCN(C)CC4)cc3)cc2)CC1,DEIQIBSYSONJDN-UHFFFAOYSA-N
rxn:4:184392:224390,COC(=O)Cc1c(C(F)F)ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1C#N,KJMPHXWZMZXLJA-UHFFFAOYSA-N
rxn:4:184652:224390,CCOC(=O)Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(C)cc1C#N,VRSRIHWXWIIOSF-UHFFFAOYSA-N
rxn:4:189208:224014,O=C(ON1C(=O)CCC1=O)c1ccc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2Cl)cc1Cl,JCHSKUGEQMNYMX-UHFFFAOYSA-N
rxn:4:189248:224386,CN(C)CCc1ccc(F)c(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)c1,ADMYVROTFSWVTA-UHFFFAOYSA-N
rxn:4:189913:222689,O=C(Nc1ccc(Cl)cn1)c1ccc(-c2ccc(F)c(CCN3CCOCC3)c2)cc1,ODQCNSRXWNGVLP-UHFFFAOYSA-N
rxn:4:189924:224390,COc1ccc(C(=O)N2CCOCC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,WDBQQUATSACRSR-UHFFFAOYSA-N
rxn:4:190685:224344,COC(=O)Cc1c[nH]c2cc(-c3ccc(-c4ccccc4C(F)(F)F)nc3)c(C)cc12,ASDIAWAKWCOYJU-UHFFFAOYSA-N
rxn:4:193719:224390,CC1CCCN(C(=O)c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)C1,QTXXYQMZTSLBHW-UHFFFAOYSA-N
rxn:4:206925:224424,CCCC1CCC(c2ccc(-c3cccc(CN4CCN(C)CC4)c3Cl)cc2)CC1,UWFBPAOTIMVZJK-UHFFFAOYSA-N
rxn:4:207036:225079,CN1CCCN(Cc2ccc(-c3ccc4cc(OC(F)F)ccc4c3)cc2)CC1,AZGYEFJKIRFNCQ-UHFFFAOYSA-N
rxn:4:215871:223847,CCCCCC1CCC(c2ccc(-c3cccc(CN4CCN(C)CC4)n3)cc2)CC1,BGPQFKSVVVWLGZ-UHFFFAOYSA-N
rxn:4:220300:224424,CCCC1CCC(c2ccc(-c3cncc(Cn4cncn4)c3)cc2)CC1,DBZUZBVSZAGHHC-UHFFFAOYSA-N
rxn:4:221019:224424,CCCC1CCC(c2ccc(-c3nc4ncc(Cl)cn4n3)cc2)CC1,XPOASBAEZQAHHT-UHFFFAOYSA-N
rxn:4:222983:205990,OC1CCN(Cc2cccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)c2)C1,WUGZYCFMVLQSOV-UHFFFAOYSA-N
rxn:4:223008:205990,Fc1ccc(C2CCNCC2)cc1-c1ncc(-c2ccc(C(F)(F)F)cc2)cn1,VJIGHURVUYJGTG-UHFFFAOYSA-N
rxn:4:224348:188547,COC(=O)c1c(C2CC2)noc1-c1ccc(-c2cccc(C(F)(F)F)c2)nc1,RDGIZRNLDOPPTI-UHFFFAOYSA-N
rxn:4:224348:196996,Cc1cc(N2CCOCC2=O)ccc1-c1ccc(-c2cccc(C(F)(F)F)c2)nc1,FDZFSTBLUXKSAZ-UHFFFAOYSA-N
rxn:4:224390:184646,CCOC(=O)Cc1cc(C)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1C#N,MDXPSRYLYSOPQB-UHFFFAOYSA-N
rxn:4:224390:184760,CC(C)(CCC(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1)[N+](=O)[O-],KIAOECILMCAKEE-UHFFFAOYSA-N
rxn:4:224390:185941,CCOC(=O)Cc1cncc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,AZVDLIIJTOXVHA-UHFFFAOYSA-N
rxn:4:224390:186304,COCCCc1cc(C)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cn1,PYFAGIVIRJVDPZ-UHFFFAOYSA-N
rxn:4:224390:186879,O=[N+]([O-])c1cc(OCC2CCOCC2)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,CGOSEYPLFUYZRE-UHFFFAOYSA-N
rxn:4:224390:187278,CN(Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1)CC1CCOCC1,NFFDJRMBCDKFDW-UHFFFAOYSA-N
rxn:4:224390:189785,COc1c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc([N+](=O)[O-])cc1C(C)(C)C,KABLWKSHBNKDJP-UHFFFAOYSA-N
rxn:4:224390:190643,COC(=O)Cc1ccc2ncc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2c1F,DYLRNWGGVVAMFY-UHFFFAOYSA-N
rxn:4:224390:192557,O=C([O-])C1(c2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccn2)CCC1,DZCPBWXZRKSXTI-UHFFFAOYSA-M
rxn:4:224390:193362,N#CC1(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CCC(=O)CC1,SBJHZVDPRYPDNX-UHFFFAOYSA-N
rxn:4:224390:193690,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(S(=O)(=O)N2CCOCC2)c1,GXYHGJAQSNPAEX-UHFFFAOYSA-N
rxn:4:186347:224390,CC(C)COc1c(F)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1[N+](=O)[O-],YMRMRSJHMVWAES-UHFFFAOYSA-N
rxn:4:188730:224390,CC(=O)Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1[N+](=O)[O-],BGDKQTQKYHOYIF-UHFFFAOYSA-N
rxn:4:189245:224386,CN(C)CCc1cc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)ccc1F,QWMKJICVBKNWKG-UHFFFAOYSA-N
rxn:4:189246:224390,CN(C)CCc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1,BMLBATSHUBHMBK-UHFFFAOYSA-N
rxn:4:189559:224348,O=C(CN1CCCC1=O)c1ccc(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)cc1,RQZKIYYJXIXGJZ-UHFFFAOYSA-N
rxn:4:189615:224390,CC(C)N(C)Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,IWIOHWCMAVGRBP-UHFFFAOYSA-N
rxn:4:190202:225658,CN(Cc1ccc(F)c(-c2ccc(-c3ccc(F)cc3)nc2)c1)C1CCOCC1,UIBXMZPPGRWHSO-UHFFFAOYSA-N
rxn:4:190207:224348,CN(Cc1cc(F)cc(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)c1)C1CCOCC1,GXZYFEVNBREGOS-UHFFFAOYSA-N
rxn:4:190653:224390,COC(=O)Cc1c(F)cc2ncc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2c1F,JCQYIFGHIGCPIZ-UHFFFAOYSA-N
rxn:4:194401:224390,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F)N1CC2CC2C1,GSOAKINYLURHPR-UHFFFAOYSA-N
rxn:4:196804:224375,Cc1cc(-c2ccc(F)cc2)ncc1-c1ccc(C(=O)ON2C(=O)CCC2=O)cc1,MFYMNTBWKPBOCO-UHFFFAOYSA-N
rxn:4:197801:224390,CS(=O)(=O)N1CCc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc2C1,YQTFESLBZWHJIL-UHFFFAOYSA-N
rxn:4:205990:222990,OC1CCN(c2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)CC1,FAYLMOCWKDFKOJ-UHFFFAOYSA-N
rxn:4:205990:223062,Fc1cc(C2CCNCC2)ncc1-c1ncc(-c2ccc(C(F)(F)F)cc2)cn1,GSAUQZLKZGTJQI-UHFFFAOYSA-N
rxn:4:206000:224755,O=C(c1ccc(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1)N1CCOCC1,LWMIGDHSNJGHNH-UHFFFAOYSA-N
rxn:4:223001:205990,Fc1ccc(C2CCCNC2)cc1-c1ncc(-c2ccc(C(F)(F)F)cc2)cn1,GXKBMAOOERIHIJ-UHFFFAOYSA-N
rxn:4:224390:180724,COC(=O)C1(C)Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2C(=O)O1,MFECEUIJYVAYEC-UHFFFAOYSA-N
rxn:4:224390:182019,O=C1CC(=O)CC(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)C1,CSHJBZUXGDRVFH-UHFFFAOYSA-N
rxn:4:224390:186455,CCN(C)C(=O)Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1,UCKSBRCWAPEIEB-UHFFFAOYSA-N
rxn:4:224390:187724,CCOC(=O)Cc1c[nH]c2c(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cccc12,RCYPBNZDUHVRPK-UHFFFAOYSA-N
rxn:4:224390:189288,CON(C)C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1C,LTWDOPKNRIASFZ-UHFFFAOYSA-N
rxn:4:224390:189626,FC(F)(F)c1ccc(-c2ncc(-c3ccc(OCC4CCOCC4)cn3)cn2)cc1,WORKFSGIEZTQKD-UHFFFAOYSA-N
rxn:4:224390:192532,COc1nc(C)c(C(C)=O)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,JYVOJWAWYIKAQK-UHFFFAOYSA-N
rxn:4:224390:193030,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1S(=O)(=O)N(C)C,WHWIQUSEMCBNMH-UHFFFAOYSA-N
rxn:4:224390:193656,CC(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1)N1CCOCC1,CYRPZIPNYYXRKV-UHFFFAOYSA-N
rxn:4:224941:210258,O=[N+]([O-])c1cc(F)c2ncc(-c3ccc(CCN4CCOCC4)cc3)cc2c1,NGHRVDTZQZLNSM-UHFFFAOYSA-N
rxn:4:225438:205990,CC(c1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc1)N1CCCC1,WOIZMGQBZJWVHI-UHFFFAOYSA-N
rxn:4:225456:205990,CN1CCC(c2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)CC1,MCDQGNNZNKJJMP-UHFFFAOYSA-N
rxn:4:184618:224348,CCCCOc1ncc(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)cc1OC,QTLZSFCVJHLQSM-UHFFFAOYSA-N
rxn:4:184750:224390,CN(C)CCCC(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,GJUPTYJCGBRVGG-UHFFFAOYSA-N
rxn:4:184855:224390,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1OCCCN(C)C,TUNCWRJZCADZTD-UHFFFAOYSA-N
rxn:4:187707:224331,CCOC(=O)C(=O)c1c[nH]c2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)ccc12,YZHIRCIOCSQUIE-UHFFFAOYSA-N
rxn:4:187715:224331,CCOC(=O)Cc1c[nH]c2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)ccc12,ICBAUBNEKFJSHK-UHFFFAOYSA-N
rxn:4:187752:224390,CCOC(=O)C(=O)c1c[nH]c2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c(C)cc12,UZSWALFNZSKBKH-UHFFFAOYSA-N
rxn:4:189245:224390,CN(C)CCc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1F,XGYWJRFMOOMVLZ-UHFFFAOYSA-N
rxn:4:189400:224390,COc1c(CN(C)C)cccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,MHEXWPZTRRGUAR-UHFFFAOYSA-N
rxn:4:190709:224331,CCOC(=O)c1cc2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c(C)cc2[nH]1,LLAHACBKGDSTFE-UHFFFAOYSA-N
rxn:4:190752:224348,COc1cc(C=C[N+](=O)[O-])c2c(c1-c1ccc(-c3cccc(C(F)(F)F)c3)nc1)CCCO2,BEHOPNXCUJSYNL-UHFFFAOYSA-N
rxn:4:190814:224348,O=C(ON1C(=O)CCC1=O)c1ccc2cc(-c3ccc(-c4cccc(C(F)(F)F)c4)nc3)ccc2c1,LZAYXSHFPLIOIA-UHFFFAOYSA-N
rxn:4:191789:224390,COc1cc([N+](=O)[O-])cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1Cl,YZOCWTCWRZKKOG-UHFFFAOYSA-N
rxn:4:193513:224390,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1)N1CCCC(F)(F)C1,LBAJIIYPZYNQKP-UHFFFAOYSA-N
rxn:4:193693:224390,CS(=O)(=O)N1CC=C(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CC1,GHFHDJVXZQVGLP-UHFFFAOYSA-N
rxn:4:205990:222991,OC1CCCN(c2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)C1,GCKRXTPRCJJDSZ-UHFFFAOYSA-N
rxn:4:205990:224682,O=C(c1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc1Cl)N1CCCCC1,FIAWZOCJHDHGNJ-UHFFFAOYSA-N
rxn:4:205990:225611,COc1cc(N2CCCC2)ccc1-c1ncc(-c2ccc(C(F)(F)F)cc2)cn1,OGJICFVKUJIEKR-UHFFFAOYSA-N
rxn:4:205990:225871,O=C1C=CC(=O)N1c1cccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)c1,AZNPWRFPISYXQF-UHFFFAOYSA-N
rxn:4:206000:224686,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1)N1CCCCC1,JPUPTZHDLVCWGF-UHFFFAOYSA-N
rxn:4:207036:224013,CN1CCCN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)cc2)CC1,LELCFTLXFODDMC-UHFFFAOYSA-N
rxn:4:222540:205990,O=C(NCCN1CCCCC1)c1cccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)c1,ZGZGHBYXVNEJAP-UHFFFAOYSA-N
rxn:4:222885:205990,O=C(NC1CCOC1)c1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc1,SMUGQVSAZPHDEO-UHFFFAOYSA-N
rxn:4:222992:205990,OC1CCCCN1c1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc1,RPZMXLTZIDJFEX-UHFFFAOYSA-N
rxn:4:224348:187715,CCOC(=O)Cc1c[nH]c2cc(-c3ccc(-c4cccc(C(F)(F)F)c4)nc3)ccc12,WATVIHRSTAWDTK-UHFFFAOYSA-N
rxn:4:224348:192183,COc1c(C)cc([N+](=O)[O-])cc1-c1ccc(-c2cccc(C(F)(F)F)c2)nc1,JNQYQFFEYLAIFU-UHFFFAOYSA-N
rxn:4:224390:186976,O=C1CCN(CCOc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2Cl)CC1,PVBISZLCZGQRSN-UHFFFAOYSA-N
rxn:4:224390:188583,CC(=O)CC(=O)c1cncc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,ARIKSBGBYVQJCM-UHFFFAOYSA-N
rxn:4:224390:190697,CCCCN1C(=O)C(=O)c2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc21,HBWNDOIHFNBSOI-UHFFFAOYSA-N
rxn:4:224390:193148,Cc1cc(CN2CCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,UVLKLGGJDMTNSE-UHFFFAOYSA-N
rxn:4:224390:193213,COc1cc(N2CCCC2=O)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,HKEDWJYNUOWGSV-UHFFFAOYSA-N
rxn:4:224390:193463,O=C1CCN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2Cl)CC1,FSMWGTDQJUOHCO-UHFFFAOYSA-N
rxn:4:226446:205990,Cc1nc(C2CCOC2)ccc1-c1ncc(-c2ccc(C(F)(F)F)cc2)cn1,IAJRJUDGNNERFJ-UHFFFAOYSA-N
rxn:4:180100:224390,CC(C)(C)C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1,VTRPAERDFKMMSZ-UHFFFAOYSA-N
rxn:4:186661:224390,COc1c(C(=O)ON2C(=O)CCC2=O)cccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,XPXRDOQTSGXBCL-UHFFFAOYSA-N
rxn:4:187715:224390,CCOC(=O)Cc1c[nH]c2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc12,AWCGQZJSHHHDDT-UHFFFAOYSA-N
rxn:4:188777:224331,COC(=O)c1cc(C#N)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1C,GNFYHWAJOWYFNS-UHFFFAOYSA-N
rxn:4:189341:224390,CN(C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F)C1CC1,GBNZOBABJAYGGA-UHFFFAOYSA-N
rxn:4:189771:224331,Cc1cc(CN(C)C2CC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,RIKIZBBZDUKHGI-UHFFFAOYSA-N
rxn:4:189792:224390,O=C(CN1CCOCC1)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,TZARSSLFTQXHTA-UHFFFAOYSA-N
rxn:4:190422:224390,CC(C)CN1CCC(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CC1,GAZZDWICLGYJPP-UHFFFAOYSA-N
rxn:4:190733:224390,CCOC(=O)c1cc(C)c2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc2n1,SXUIKZCMZKHZDE-UHFFFAOYSA-N
rxn:4:192873:224390,Cc1cc(C(=O)N(C)C)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,ORBCIQOMHIBCLW-UHFFFAOYSA-N
rxn:4:193438:224390,CC(=O)N1CCC(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)C1,VBTUNFATIOOIKV-UHFFFAOYSA-N
rxn:4:193880:224390,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1)N1CCC2(CC1)CC2,LDUCASHSJKWUEQ-UHFFFAOYSA-N
rxn:4:193915:224331,FC(F)(F)c1ccc(-c2ccc(-c3ccc(C4CCN(C5COC5)CC4)cc3)cn2)cc1,NXEGKZLSDQPVDU-UHFFFAOYSA-N
rxn:4:196637:224348,Cc1cc(N2C(=O)C=CC2=O)ccc1-c1ccc(-c2cccc(C(F)(F)F)c2)nc1,QGAIOQHXIQZEAF-UHFFFAOYSA-N
rxn:4:205979:224941,FC(F)(F)c1ccc(-c2cnc(-c3ccc(CCN4CCOCC4)cc3)cn2)cc1,SVASHEJCTYVDGD-UHFFFAOYSA-N
rxn:4:205990:222995,OC1CCCN(c2cccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)c2)C1,GFZQYYFGRCDMCG-UHFFFAOYSA-N
rxn:4:205990:223106,OC1CCN(c2ncc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)c(Cl)n2)C1,PNUFXWWIDFXACQ-UHFFFAOYSA-N
rxn:4:205990:226238,CCCOc1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc1C#N,LZONZEJNTIXSHX-UHFFFAOYSA-N
rxn:4:206000:224933,FC(F)(F)c1ccc(-c2ncc(-c3ccc(OCCN4CCCC4)cc3)cn2)cc1,SPICAEUCMNWZBS-UHFFFAOYSA-N
rxn:4:209177:224941,Fc1cc(F)cc(-c2cnc(-c3ccc(CCN4CCOCC4)cc3)cn2)c1,YBNNFAOYFNWCFL-UHFFFAOYSA-N
rxn:4:222468:205990,CC(C)(C)OC(=O)Nc1ccc2cc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)ccc2c1,VBGOKRDGGJKYTE-UHFFFAOYSA-N
rxn:4:222984:205990,OC1CCN(Cc2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)C1,YYLFVLZQOWBIFG-UHFFFAOYSA-N
rxn:4:223894:205990,CN1CCN(CCCOc2cccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)c2)CC1,MPCHYHXBDQKFAK-UHFFFAOYSA-N
rxn:4:224325:205990,CS(=O)(=O)N1CC=C(c2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)CC1,LAELAITXKBQIIZ-UHFFFAOYSA-N
rxn:4:224331:190195,CN(Cc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(Cl)c1)C1CCOCC1,AOZGRSAZGJCJKI-UHFFFAOYSA-N
rxn:4:224348:197855,O=C1c2ccc(-c3ccc(-c4cccc(C(F)(F)F)c4)nc3)cc2CN1C1CCOC1,ZMTMRKYUZKTHAQ-UHFFFAOYSA-N
rxn:4:224390:189778,FC(F)(F)c1ccc(-c2ncc(-c3ccc(Cl)c(CCN4CCCC4)c3)cn2)cc1,WRKBCEUGGWWDHM-UHFFFAOYSA-N
rxn:4:224390:193530,CCN1CCCC1c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,BHVYCDKMGXNNHQ-UHFFFAOYSA-N
rxn:4:224390:197798,CS(=O)(=O)N1CCCc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc21,JSCZSXJNQXZVOT-UHFFFAOYSA-N
rxn:4:224390:197855,O=C1c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2CN1C1CCOC1,OVBUKVUWIYYZMI-UHFFFAOYSA-N
rxn:4:185802:224348,COC(=O)CC(=O)c1cc(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)cnc1F,AVZFRMJQNLPXAF-UHFFFAOYSA-N
rxn:4:185949:224390,CCCOc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1C#N,CFHSDRFBIYYPHQ-UHFFFAOYSA-N
rxn:4:189213:224386,O=C(ON1C(=O)CCC1=O)c1ccc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)c(F)c1,ATTRBQJVBFBGNV-UHFFFAOYSA-N
rxn:4:189293:224390,CON(C)C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(C)c1,LXJXOIGOPNVOIS-UHFFFAOYSA-N
rxn:4:189894:222689,O=C(Nc1ccc(Cl)cn1)c1ccc(-c2cccc(CCN3CCOCC3)c2)cc1,HGVJXAVLOVJCTI-UHFFFAOYSA-N
rxn:4:190190:224386,CN(Cc1ccc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)cc1)C1CCOCC1,PALHJOJGGGLNGI-UHFFFAOYSA-N
rxn:4:191834:224390,COc1c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc([N+](=O)[O-])c(F)c1F,OYQFHWAEKKJIHA-UHFFFAOYSA-N
rxn:4:193619:224390,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)cc1C(=O)N1CCOCC1,VURNVINJBWXJRH-UHFFFAOYSA-N
rxn:4:193688:224390,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1C(=O)N1CCC(=O)CC1,BICPVJMISRGFMX-UHFFFAOYSA-N
rxn:4:193727:224390,Cc1cc(C(=O)N2CCCCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,ZDOXKUIAEUCHOK-UHFFFAOYSA-N
rxn:4:194365:224390,COC(=O)C1CCc2c(cncc2-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)C1=O,KAIDKKCKLAFDBN-UHFFFAOYSA-N
rxn:4:196805:224375,Cc1cc(-c2cccc(F)c2)ncc1-c1ccc(C(=O)ON2C(=O)CCC2=O)cc1,IRAGTEXJWLYVHE-UHFFFAOYSA-N
rxn:4:197039:224390,O=C1CCCCCN1c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F,QYLBKBGGDXOMRT-UHFFFAOYSA-N
rxn:4:205990:222901,CCCS(=O)(=O)NCc1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc1,RCROMZBSHKGAHQ-UHFFFAOYSA-N
rxn:4:205990:224286,FC(F)(F)c1ccc(-c2cnc(-c3ccc(OCCN4CCOCC4)c(Cl)c3)nc2)cc1,ADDXAZIDMOFEIP-UHFFFAOYSA-N
rxn:4:205990:224462,FC(F)(F)c1ccc(-c2cnc(-c3ccc(C4CCN(C5CC5)CC4)cc3)nc2)cc1,DWLAVUMJWCSOOG-UHFFFAOYSA-N
rxn:4:205990:225168,Fc1cc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)ccc1CN1CCOCC1,JDMRCHZXENLMIG-UHFFFAOYSA-N
rxn:4:205990:225516,CN(C)CCCOc1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc1,STGNBDLRSILWPW-UHFFFAOYSA-N
rxn:4:205990:225581,FC(F)(F)c1ccc(-c2cnc(-c3ccc(CN4CCOCC4)cc3)nc2)cc1,PMDOKXHYGZEOSW-UHFFFAOYSA-N
rxn:4:206000:225172,Fc1ccc(CN2CCOCC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,WQLCDJRBZMGNRF-UHFFFAOYSA-N
rxn:4:216386:224424,CCCC1CCC(c2ccc(-c3cnc(C#N)nc3)cc2)CC1,NPKALJPOHFUKAL-UHFFFAOYSA-N
rxn:4:223000:205990,Fc1cc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)ccc1C1CCCNC1,KJOCOMWSRKFJPB-UHFFFAOYSA-N
rxn:4:223002:205990,Fc1cc(C2CCNCC2)ccc1-c1ncc(-c2ccc(C(F)(F)F)cc2)cn1,PAQWCCBACAUFFA-UHFFFAOYSA-N
rxn:4:223982:205990,CCS(=O)(=O)N1CCN(c2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)CC1,GINDACIBCHNNJJ-UHFFFAOYSA-N
rxn:4:224390:186845,Cc1cc(OCC(=O)N(C)C)cc(C)c1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,MQWVWOWKRUCUJY-UHFFFAOYSA-N
rxn:4:224390:186905,CCOC(=O)C1CC(=O)N(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2F)C1,SGPGEUUHEROLCF-UHFFFAOYSA-N
rxn:4:224390:192542,Cc1cc(C2(C#N)CC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,JYKJOAATGKHLCJ-UHFFFAOYSA-N
rxn:4:224571:205990,CC(C)N1CCN(c2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)CC1,XNKMIQNEWVACCF-UHFFFAOYSA-N
rxn:4:224941:209176,Fc1ccc(-c2cnc(-c3ccc(CCN4CCOCC4)cc3)cn2)cc1F,WEJHUJOGTSAYHO-UHFFFAOYSA-N
rxn:4:225454:205990,CN1CC=C(c2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)CC1,CGLWDYLMLFXSHQ-UHFFFAOYSA-N
rxn:4:225661:205990,Cc1cc(N2CCOCC2)ccc1-c1ncc(-c2ccc(C(F)(F)F)cc2)cn1,KEBPLBVNXDJIJT-UHFFFAOYSA-N
rxn:4:186311:224390,CN(C)CCOc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1,UXNJZPJHEPQOFO-UHFFFAOYSA-N
rxn:4:186481:224390,CCN(C)C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(C(F)(F)F)c1,CEQNSLWLHLHTGL-UHFFFAOYSA-N
rxn:4:186659:224386,COc1cc(C(=O)ON2C(=O)CCC2=O)ccc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1,SZQRDRYPPURAGB-UHFFFAOYSA-N
rxn:4:188742:224390,COc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1C=C[N+](=O)[O-],AYVRVIAWCFQBTA-UHFFFAOYSA-N
rxn:4:188744:224390,COc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1C=C[N+](=O)[O-],UPCCTLLRNNVCPQ-UHFFFAOYSA-N
rxn:4:189208:224013,O=C(ON1C(=O)CCC1=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1Cl,FTCQMWTURXXQFS-UHFFFAOYSA-N
rxn:4:190102:224390,FC1CCN(CCc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CC1,XBDMWFUQVQMHOS-UHFFFAOYSA-N
rxn:4:190753:224390,CN(C)S(=O)(=O)Oc1ccc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc2c1,WAELAQWWHTWHEG-UHFFFAOYSA-N
rxn:4:190787:224331,CON(C)C(=O)C1CCc2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)ccc2O1,BWFRILBHXZIACN-UHFFFAOYSA-N
rxn:4:193281:224348,O=C(c1c(F)cc(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)cc1Cl)N1CCOCC1,JQOIYBXIHMYXMN-UHFFFAOYSA-N
rxn:4:193346:224390,Fc1cc(CN2CCOCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,SJOQNKSFYRAOLL-UHFFFAOYSA-N
rxn:4:193524:224390,CC(c1cccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1)N1CCCC1,FLXAFNYSLSNSDH-UHFFFAOYSA-N
rxn:4:194535:224390,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1C(=O)N1CC2CC2C1,LFMHVIFCVQSBBM-UHFFFAOYSA-N
rxn:4:196996:224390,Cc1cc(N2CCOCC2=O)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,GLASCHVRGUSVST-UHFFFAOYSA-N
rxn:4:197051:228392,CN1CCCC(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C1,URCOEQRZEFWMKY-UHFFFAOYSA-N
rxn:4:197851:224348,COc1cc2c(cc1-c1ccc(-c3cccc(C(F)(F)F)c3)nc1)CCN(C)C2,YZNBCHISBLAGIB-UHFFFAOYSA-N
rxn:4:205990:222960,Cc1cc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc(C2CCNCC2)c1,ZBBQLSIINTUELY-UHFFFAOYSA-N
rxn:4:205990:225086,CN(C)CCCOc1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc1Cl,XFUGUYWAMSRZIE-UHFFFAOYSA-N
rxn:4:205990:226276,COc1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc1CN(C)C,KZZASEOIEVFXJB-UHFFFAOYSA-N
rxn:4:206420:224941,Cc1cc(-c2ccc(CCN3CCOCC3)cc2)cnc1N1CC(C(F)F)C1,FFUMXWSUUDVWOC-UHFFFAOYSA-N
rxn:4:211953:224424,CCCC1CCC(c2ccc(-c3c[nH]c4c(C)nccc34)cc2)CC1,OXEKSKDEBLGUAS-UHFFFAOYSA-N
rxn:4:224348:189418,COC(=O)c1c(C2CCC2)ccnc1-c1ccc(-c2cccc(C(F)(F)F)c2)nc1,YBKKIGAIVOPBLC-UHFFFAOYSA-N
rxn:4:224348:192937,COc1cc(N2CCOC2=O)ccc1-c1ccc(-c2cccc(C(F)(F)F)c2)nc1,GFOKTAIPYRIATP-UHFFFAOYSA-N
rxn:4:224390:179721,O=C1OCCC1Oc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,VKQAJHZBXHBSAQ-UHFFFAOYSA-N
rxn:4:224390:184648,CCOC(=O)Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(C#N)c1C,BJIMZBLWXULZID-UHFFFAOYSA-N
rxn:4:224390:187770,CCOC(=O)C(C)n1ccc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc21,WTNJLJMESKCSPQ-UHFFFAOYSA-N
rxn:4:224390:189952,COc1c(Cl)cc(C(=O)N2CCOCC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,ACEVOSWHQCBONJ-UHFFFAOYSA-N
rxn:4:224390:193384,O=S(=O)(c1ccc(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1)N1CCOCC1,RIJFNZQUEUSYAV-UHFFFAOYSA-N
rxn:4:224390:193770,CC1CCN(C(=O)c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c(F)c2)CC1,DZPBUEDBHVXDGX-UHFFFAOYSA-N
rxn:4:226114:205990,CCCC(=O)c1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)c(C)c1,OOYBRKXIZNTQCO-UHFFFAOYSA-N
rxn:4:228379:190203,CN(Cc1ccc(-c2cc(F)c(F)cc2C#N)c(F)c1)C1CCOCC1,ZYUYBLJHCYGBRF-UHFFFAOYSA-N
rxn:4:180077:224390,CC(=O)C(C)(C)c1cccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,MGKJEZBXRZYVEN-UHFFFAOYSA-N
rxn:4:184860:224390,CCN(CC)Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1OC,URYJSJCLHHIOTI-UHFFFAOYSA-N
rxn:4:186181:224390,COC(=O)Cc1c(C#N)ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1C,LRJADIBBFADZNP-UHFFFAOYSA-N
rxn:4:186185:224390,COC(=O)Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(C#N)c1C,DYYNDOSIHOEEOW-UHFFFAOYSA-N
rxn:4:186873:225835,Fc1ccc(-c2ncc(-c3ccc(OCCN4CCOCC4)c(F)c3)cn2)cc1,HGQWXMZEKIGRGK-UHFFFAOYSA-N
rxn:4:187360:224390,COc1cc(CN(C)C2CCOCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,AWZTXGUIYGXBJR-UHFFFAOYSA-N
rxn:4:189440:224390,COc1cc(C(=O)N2CCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,OPUCEEJXKJOEOL-UHFFFAOYSA-N
rxn:4:190388:224390,O=S(=O)(C1CC1)N1CCC(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CC1,SETBHVZULPWJOR-UHFFFAOYSA-N
rxn:4:193184:224390,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1)N1CCOCC1,AKGMMSFBGCNYQQ-UHFFFAOYSA-N
rxn:4:194352:224348,CCC(=O)N1CCc2cc(-c3ccc(-c4cccc(C(F)(F)F)c4)nc3)ccc21,FCUWQRAXKWBMAY-UHFFFAOYSA-N
rxn:4:194649:224390,O=C(C1=Cc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc2OC=C1)N1CCOCC1,XYFJVBOQAIKHPX-UHFFFAOYSA-N
rxn:4:196953:224846,CCC1CCC(c2ccc(-c3cccc(C4CCN(C)C4)c3)cc2)CC1,OHOAYWUUMMOERV-UHFFFAOYSA-N
rxn:4:197044:224390,CN1CCC(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CC1,KBXDBXBVVJGIAK-UHFFFAOYSA-N
rxn:4:205990:225212,CN1CCN(c2cc(F)cc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)c2)CC1,AXPXIFZJWGPCLJ-UHFFFAOYSA-N
rxn:4:206000:224619,Fc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1OCCN1CCCC1,CEKSBGAJSGKCNK-UHFFFAOYSA-N
rxn:4:206000:224645,COc1cc(C(=O)N2CCCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,LOLBLNSMUPBEHJ-UHFFFAOYSA-N
rxn:4:206000:225004,O=C1CCN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CC1,GAQNPLMEKBEHSR-UHFFFAOYSA-N
rxn:4:213600:224424,CCCC1CCC(c2ccc(-c3c(C)nn(CCCN(C)C)c3C)cc2)CC1,IZYSUFLWKCRUCY-UHFFFAOYSA-N
rxn:4:215871:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3cccc(CN4CCN(C)CC4)n3)cc2)CC1,BGPQFKSVVVWLGZ-RQNOJGIXSA-N
rxn:4:218600:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cnn(CCN4CCN(C(=O)OC(C)(C)C)CC4)c3)cc2)CC1,FYOOBMGUTXNYJJ-SOAUALDESA-N
rxn:4:222610:205990,CC(C)(C)OC(=O)Nc1cc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc([N+](=O)[O-])c1,BACDJFKVNUNBMP-UHFFFAOYSA-N
rxn:4:223059:205990,FC(F)(F)c1ccc(-c2cnc(-c3ccc(N4CCNCC4)cc3Cl)nc2)cc1,IUKIZOOCJVQXMN-UHFFFAOYSA-N
rxn:4:224001:190203,CN(Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)c(Cl)c2)c(F)c1)C1CCOCC1,WTUYZFCLCKSMIW-UHFFFAOYSA-N
rxn:4:224331:189424,COc1cc(S(=O)(=O)N(C)C)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,XVFWCCSYWCXGQR-UHFFFAOYSA-N
rxn:4:224348:196932,O=C1CCCCN1c1ccc(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)c(F)c1,XSAPYGXGIYUUAA-UHFFFAOYSA-N
rxn:4:224390:185705,COC(=O)COc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cn1,XJWVSYBAJCDNMT-UHFFFAOYSA-N
rxn:4:224390:186189,COC(=O)Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(C)cc1C#N,OMTPEXOYIXICME-UHFFFAOYSA-N
rxn:4:224390:186806,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(OC(F)F)c1)N1CCOCC1,AOTMNKOAGCKNKL-UHFFFAOYSA-N
rxn:4:224390:190020,CN(C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1)C1CCS(=O)(=O)C1,LPONXORMGOXRLD-UHFFFAOYSA-N
rxn:4:224390:193697,CS(=O)(=O)N1C=CC(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CC1,MAKSIGZXKXVFFS-UHFFFAOYSA-N
rxn:4:226821:190203,CN(Cc1ccc(-c2ccc(-c3cscn3)nc2F)c(F)c1)C1CCOCC1,QQKVIXCVDNYEHU-UHFFFAOYSA-N
rxn:4:179802:224390,CC(=O)C1CC1c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,KYGWPFFNKPCGDA-UHFFFAOYSA-N
rxn:4:183242:224390,CC1(C)CC(=O)c2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc2C1,SYANFEBCAYGDKY-UHFFFAOYSA-N
rxn:4:184831:224013,COCCN(C)C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(C)c1,ZGPVDQHKSWPBFZ-UHFFFAOYSA-N
rxn:4:185934:224390,CCOC(=O)Cc1ccnc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,DVUNVTHPNCKKOE-UHFFFAOYSA-N
rxn:4:186710:224390,COC(=O)C1CN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2Cl)C1,OATPZIVKAVWGQQ-UHFFFAOYSA-N
rxn:4:187065:224390,COc1cc(C(=O)N2CCCC2)cc(OC)c1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,URTLSWRGNDMPAN-UHFFFAOYSA-N
rxn:4:189502:224372,NOC(=O)c1ccc(-c2cc(Cl)cc(-c3cc(C(=O)N4CCCC4)cc([N+](=O)[O-])c3)c2)cc1,ZUZPVVRPDNPFQO-UHFFFAOYSA-N
rxn:4:190202:225835,CN(Cc1ccc(F)c(-c2cnc(-c3ccc(F)cc3)nc2)c1)C1CCOCC1,YAKBCJNGVKHWPZ-UHFFFAOYSA-N
rxn:4:190203:225314,CN(Cc1ccc(-c2cnc(-c3ccc(F)cc3)nc2Cl)c(F)c1)C1CCOCC1,CZWJTDKSZXVLNM-UHFFFAOYSA-N
rxn:4:190262:224390,Cc1cc(CC(=O)N2CCCCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,WLUMVHTZVNCQHB-UHFFFAOYSA-N
rxn:4:190671:224390,COC(=O)C(=O)c1c[nH]c2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c(C)cc12,LRWJKTDKVLABNT-UHFFFAOYSA-N
rxn:4:192199:224390,CC(=Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1)[N+](=O)[O-],BJZSKIVLTQPHIK-UHFFFAOYSA-N
rxn:4:192491:224846,CCC1CCC(c2ccc(-c3cc(Cl)cc(CN(C)C)c3)cc2)CC1,IXXJYQMYSNAUAD-UHFFFAOYSA-N
rxn:4:192557:224386,O=C([O-])C1(c2cc(-c3cnc(-c4cccc(C(F)(F)F)c4)nc3)ccn2)CCC1,WBDURCQQCFKCFZ-UHFFFAOYSA-M
rxn:4:193035:224390,Cc1ccc(C(=O)N2CCC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,UGMFAXDGDWLRPN-UHFFFAOYSA-N
rxn:4:193213:224331,COc1cc(N2CCCC2=O)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,XHMJYPOVMCNTQU-UHFFFAOYSA-N
rxn:4:193723:224390,CC1CCCCN1C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,XNIOLTBQEYNGJI-UHFFFAOYSA-N
rxn:4:194118:224846,CCC1CCC(c2ccc(-c3cc4cc(C(=O)OC)ccc4[nH]3)cc2)CC1,WWEZOSOSZOJXDZ-UHFFFAOYSA-N
rxn:4:196951:224846,CCC1CCC(c2ccc(-c3cccc(C4CCCN4C)c3)cc2)CC1,WUSMCCSXKYHRFT-UHFFFAOYSA-N
rxn:4:197851:224331,COc1cc2c(cc1-c1ccc(-c3ccc(C(F)(F)F)cc3)nc1)CCN(C)C2,OFZUYZDOFLKNQH-UHFFFAOYSA-N
rxn:4:198602:224846,CCC1CCC(c2ccc(-c3cnc4c(c3)OCCO4)cc2)CC1,YELWGYPQXFEWLX-UHFFFAOYSA-N
rxn:4:203867:224331,CCN1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2F)CC1,LTLWHRJRRLWHMW-UHFFFAOYSA-N
rxn:4:223954:205990,O=C1CCN(CCOc2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)cc2F)CC1,KEWZKFAYWHECCI-UHFFFAOYSA-N
rxn:4:224390:180722,COC(=O)C1CCc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc2C1,HJLAYCOWSHONPV-UHFFFAOYSA-N
rxn:4:224390:186353,CN(C)Cc1ccc(OC(F)(F)F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,XRIDILFLJDMXIG-UHFFFAOYSA-N
rxn:4:224390:190748,CCOC(=O)C1(C)CCc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cnc21,BJZVRVFUENNEPZ-UHFFFAOYSA-N
rxn:4:224390:192354,CC(=O)N(C)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1,GCTICUNXUSLIFE-UHFFFAOYSA-N
rxn:4:224390:192552,COc1ncc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(C)c1C(C)=O,CGFPYRGEKKHGPW-UHFFFAOYSA-N
rxn:4:224390:193444,CC(=O)N1CCCC1c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,QIANILOBBORVFX-UHFFFAOYSA-N
rxn:4:224390:195704,Cc1c(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc([N+](=O)[O-])c1F,WBZUIODZCGICDB-UHFFFAOYSA-N
rxn:4:184766:224348,COc1cc(C(=O)N(C)OC)cc(OC)c1-c1ccc(-c2cccc(C(F)(F)F)c2)nc1,LCGVYWIFGKPTJK-UHFFFAOYSA-N
rxn:4:184912:224390,COC(=O)C1CN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c(OC)c2)C1,MWHDTTUUDCAKQZ-UHFFFAOYSA-N
rxn:4:186282:224390,CCOC(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(S(N)(=O)=O)c1,OQNBKYSZANGPSU-UHFFFAOYSA-N
rxn:4:186815:224390,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(OC(F)(F)F)c1)N1CCOCC1,CVBJCUQFIHCVGZ-UHFFFAOYSA-N
rxn:4:186905:224001,CCOC(=O)C1CC(=O)N(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)c(Cl)c3)cc2F)C1,KJVDZMRFMJSRKH-UHFFFAOYSA-N
rxn:4:186977:224390,O=C1CCN(CCOc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2F)CC1,VTOZZOYVELUQFW-UHFFFAOYSA-N
rxn:4:188458:224390,COC(=O)c1cc(Cl)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1[N+](=O)[O-],PPAAUJGCKRYQSZ-UHFFFAOYSA-N
rxn:4:188780:224390,COC(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C#N)c1C,ICTFPCOXCHZKRO-UHFFFAOYSA-N
rxn:4:190195:225658,CN(Cc1ccc(-c2ccc(-c3ccc(F)cc3)nc2)c(Cl)c1)C1CCOCC1,LFMCRNPBFFBMQJ-UHFFFAOYSA-N
rxn:4:190261:224390,COc1cc(OC2CCN(C)CC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,QUCQQSFUUWIGMC-UHFFFAOYSA-N
rxn:4:191392:224348,O=C(c1cncc(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)c1)C(F)(F)F,UDKBHMYYBNUAHR-UHFFFAOYSA-N
rxn:4:192342:224390,CN(C)C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1,OWWIVPLAXBTSAY-UHFFFAOYSA-N
rxn:4:193103:224846,CCC1CCC(c2ccc(-c3ccc(-c4cccc(C(C)=O)c4)cn3)cc2)CC1,IDOCXWQJNPRPLM-UHFFFAOYSA-N
rxn:4:193316:222689,O=C(Nc1ccc(Cl)cn1)c1ccc(-c2cccc(CN3CCOCC3)c2)cc1,FMMVJKCWHBHIFB-UHFFFAOYSA-N
rxn:4:193588:224390,COc1cc(N2CCCCC2=O)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,KIIWLEYDSOPNGM-UHFFFAOYSA-N
rxn:4:201336:224331,CN(C)C(=O)COc1cncc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1,WZJQLGHODNDCDF-UHFFFAOYSA-N
rxn:4:203512:224331,FC(F)(F)c1ccc(-c2ccc(-c3cnc(OCC4CCCCO4)nc3)cn2)cc1,CDGIRXFMPIDECN-UHFFFAOYSA-N
rxn:4:203859:225381,CN(C)C1CCN(Cc2ccc(-c3ccc(C(F)(F)F)c(C(F)(F)F)c3)cc2)C1,NBDMBNDYVMPXPA-UHFFFAOYSA-N
rxn:4:205600:224846,CCC1CCC(c2ccc(-c3cc(CN(C)C)ccn3)cc2)CC1,NGRXCHHPTWEZNY-UHFFFAOYSA-N
rxn:4:205988:222991,OC1CCCN(c2ccc(-c3ncc(-c4cccc(C(F)(F)F)c4)cn3)cc2)C1,BFCYXXMNDXOWBH-UHFFFAOYSA-N
rxn:4:205990:223142,FC(F)(F)c1ccc(-c2cnc(-c3ccc(C4CCCNC4)nc3)nc2)cc1,ZMCILPFBRIWNAY-UHFFFAOYSA-N
rxn:4:205990:224688,O=C1CCN(Cc2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)cc2Cl)CC1,GFNPFGASPYSOPU-UHFFFAOYSA-N
rxn:4:205990:226665,FC(F)(F)c1ccc(-c2cnc(-c3cnc(C4CCCOC4)nc3)nc2)cc1,YVXOBZXUSBHVNZ-UHFFFAOYSA-N
rxn:4:208120:224846,CCC1CCC(c2ccc(-c3cncc([N+](=O)[O-])c3)cc2)CC1,KMLKTBJZELOWRV-UHFFFAOYSA-N
rxn:4:214673:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(C(C#N)N4CCN(C)CC4)cc3)cc2)CC1,WMVUTXPZIVXYMZ-RSSXGHEXSA-N
rxn:4:222887:205990,O=C(c1cccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)c1)N1CCNCC1,MXOGIOBJVBBYET-UHFFFAOYSA-N
rxn:4:222935:205990,CN(C)S(=O)(=O)NCc1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc1,UCAVJMVDABIUBX-UHFFFAOYSA-N
rxn:4:224036:207037,CN1CCCN(Cc2cccc(-c3ccc(-c4ccc(C(C)(C)C)cc4)cc3)c2)CC1,ICNKGIRKCCOGFN-UHFFFAOYSA-N
rxn:4:224390:184369,CCOC(=O)Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(C#N)c1F,DWYFHKARAMHQQB-UHFFFAOYSA-N
rxn:4:224390:184766,COc1cc(C(=O)N(C)OC)cc(OC)c1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,WCDKLKLNJZSJSL-UHFFFAOYSA-N
rxn:4:224390:193015,Cc1cc(S(=O)(=O)N(C)C)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,HMTCRZOEYPERCU-UHFFFAOYSA-N
rxn:4:224390:193069,O=C(c1cccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1F)N1CCCC1,IOMMXKVYFBPBIZ-UHFFFAOYSA-N
rxn:4:183236:224390,O=C1CC2(CS(=O)(=O)C2)Oc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc21,VHMBPVLNSUGXLK-UHFFFAOYSA-N
rxn:4:184667:224390,CON(C)C(=O)CCc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,CBGLMYJDQJDIAH-UHFFFAOYSA-N
rxn:4:189677:224390,Fc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cnc1OCC1CCOCC1,GYIRDTQXMIMXLN-UHFFFAOYSA-N
rxn:4:189849:224390,CC(C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1)N1C(=O)CCC1=O,FHWZFIKQMCMCNW-UHFFFAOYSA-N
rxn:4:192812:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)cn1,SVMCUZZMFXVGLQ-UHFFFAOYSA-N
rxn:4:193061:224390,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F)N1CCCC1,QFGVEIDXAXKIRO-UHFFFAOYSA-N
rxn:4:193287:224386,O=C(c1ccc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)c(F)c1F)N1CCOCC1,PLPUOVQARSEQHV-UHFFFAOYSA-N
rxn:4:196930:224390,O=S1(=Nc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c(F)c2)CCCC1,LUFAJNQVNDVAGV-UHFFFAOYSA-N
rxn:4:196953:224386,CN1CCC(c2cccc(-c3cnc(-c4cccc(C(F)(F)F)c4)nc3)c2)C1,DSYCTDNNOFMTHC-UHFFFAOYSA-N
rxn:4:203861:224390,CN1CCN(CCc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CC1,GVNQAPKHCKIFIU-UHFFFAOYSA-N
rxn:4:205990:222396,O=C(NC1CCC(O)CC1)c1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc1,VGZMKGZMFVQEAW-UHFFFAOYSA-N
rxn:4:205990:222398,Cc1cc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)ccc1NC(=O)NC1CC1,ZMZUDUVFLCHVEG-UHFFFAOYSA-N
rxn:4:205990:223063,Fc1cc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc(C2CCNCC2)n1,SMIZAKZILKWQKR-UHFFFAOYSA-N
rxn:4:205999:222982,O[C@@H]1CCN(Cc2ccc(-c3cnc(-c4cccc(C(F)(F)F)c4)nc3)cc2)C1,RRKAKYXHSUDJOR-HXUWFJFHSA-N
rxn:4:205999:222983,OC1CCN(Cc2cccc(-c3cnc(-c4cccc(C(F)(F)F)c4)nc3)c2)C1,FNXPOPXTNRCCFN-UHFFFAOYSA-N
rxn:4:206000:222995,OC1CCCN(c2cccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c2)C1,NOKSLMYTPBDDGQ-UHFFFAOYSA-N
rxn:4:211358:224846,CCC1CCC(c2ccc(-c3cc4c(cn3)=NC(=O)C=4)cc2)CC1,WDVCXAKKWVOEMZ-UHFFFAOYSA-N
rxn:4:222541:205990,O=C(NCCN1CCCCC1)c1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc1,GUILYMQLXYHVAY-UHFFFAOYSA-N
rxn:4:224348:196526,Fc1nc(C2CCOC2)ccc1-c1ccc(-c2cccc(C(F)(F)F)c2)nc1,BMGMDCBYMXJIPP-UHFFFAOYSA-N
rxn:4:224390:180638,COC(=O)C1=Cc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc2OC1,VBVRVQDGKKBHET-UHFFFAOYSA-N
rxn:4:224390:182281,CC(=O)C1CCc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc2O1,WUAMPXJZJDOZHQ-UHFFFAOYSA-N
rxn:4:224390:183648,CCN(CC)CCOc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,RPDSBCSMJHSYHH-UHFFFAOYSA-N
rxn:4:224390:186452,CCN(CC)C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F,GUJJPEPRUCKOTK-UHFFFAOYSA-N
rxn:4:224390:186689,CC(=O)N1CC(COc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)C1,KXDHXWAUVCUWHW-UHFFFAOYSA-N
rxn:4:224390:189646,CC(C)(C)S(=O)N=Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,UZPHHFANFOCCHK-UHFFFAOYSA-N
rxn:4:224390:192336,CN(C)C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(Cl)c1,SSWIYUPFLLWPAR-UHFFFAOYSA-N
rxn:4:224390:192884,Cc1cc(C(=O)N(C)C)c(F)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,SFRWBESANOWSPC-UHFFFAOYSA-N
rxn:4:224390:193734,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1C(=O)N1CCCCC1,RSFZLGLYVOXTGE-UHFFFAOYSA-N
rxn:4:224850:206916,CN1CCN(Cc2ccc(Cl)c(-c3ccc(/C=C/c4ccccc4)cc3)c2)CC1,WMOPIEYZJQLIAW-BQYQJAHWSA-N
rxn:4:225106:205990,CCN(CC)C(=O)c1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc1Cl,TWFJCZUEYSHPLK-UHFFFAOYSA-N
rxn:4:183508:224390,CCOC(=O)Cc1cc(C#N)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1C(F)F,AUDARTWRNYKADO-UHFFFAOYSA-N
rxn:4:184407:224390,COC(=O)Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(C#N)cc1C(F)F,KVSKFTURNCLHQL-UHFFFAOYSA-N
rxn:4:186351:224390,CN(C)Cc1cc(OC(F)(F)F)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,PZESONLURNIXEB-UHFFFAOYSA-N
rxn:4:186658:224390,COc1ccc(C(=O)ON2C(=O)CCC2=O)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,AIZQYLMMUAFNCD-UHFFFAOYSA-N
rxn:4:186842:224424,CCCC1CCC(c2ccc(-c3cccc(C(C)(C(=O)OC)N(C)C)c3)cc2)CC1,XYAGUVOCFJXQIP-UHFFFAOYSA-N
rxn:4:192467:224424,CCCC1CCC(c2ccc(-c3cccc(CN(C)C)c3)cc2)CC1,UMYCLUALDZMXOQ-UHFFFAOYSA-N
rxn:4:193350:224386,CN1CCC(Oc2ccc(-c3cnc(-c4cccc(C(F)(F)F)c4)nc3)cc2F)C1,UBCKOYRSCUPPKZ-UHFFFAOYSA-N
rxn:4:193433:224331,Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cnc1OC1CCOCC1,QRURXCCQJKBITM-UHFFFAOYSA-N
rxn:4:194923:224846,CCC1CCC(c2ccc(-c3cc(C(C)=O)on3)cc2)CC1,NFLNCMZSPUWIIX-UHFFFAOYSA-N
rxn:4:196619:224390,O=C1CCCN1c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(Cl)c1,CBEAYNQAWGSWKZ-UHFFFAOYSA-N
rxn:4:205604:224846,CCC1CCC(c2ccc(-c3ccc(CN(C)C)nc3)cc2)CC1,IEOSFCYISKVJDM-UHFFFAOYSA-N
rxn:4:205988:222983,OC1CCN(Cc2cccc(-c3ncc(-c4cccc(C(F)(F)F)c4)cn3)c2)C1,QUFXNVGTHLPSGY-UHFFFAOYSA-N
rxn:4:205990:222775,OC1CCN(Cc2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)cc2F)CC1,URBDWQOZZHMUNT-UHFFFAOYSA-N
rxn:4:205990:224329,O=C1CCN(C(=O)c2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)cc2F)CC1,AHGDMDHEPRKDSD-UHFFFAOYSA-N
rxn:4:206000:222983,OC1CCN(Cc2cccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c2)C1,QJKXWWFUZSOHPS-UHFFFAOYSA-N
rxn:4:206000:225724,CN(C)CCOc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F,CDERDEMSIRRYRF-UHFFFAOYSA-N
rxn:4:206902:224022,CN1CCN(Cc2cccc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2)CC1,XURSDHOQSHJWTC-UHFFFAOYSA-N
rxn:4:209594:224941,Cc1nc(-c2ccc(-c3ccc(CCN4CCOCC4)cc3)cc2)nc(Cl)c1F,QSKZLWMYFVGKOC-UHFFFAOYSA-N
rxn:4:209854:224390,CN1CCCC(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cn2)C1,AWINICLDDRFMQT-UHFFFAOYSA-N
rxn:4:210094:224941,FC(F)(F)c1ncc(-c2ccc(CCN3CCOCC3)cc2)c2[nH]ccc12,ZWKPZUGHNPCNKS-UHFFFAOYSA-N
rxn:4:211400:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cc4[nH]ccc4cn3)cc2)CC1,ADXXCUWMGYHEMD-IYARVYRRSA-N
rxn:4:222847:205990,N#Cc1cc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc(C2CCCNC2)c1,JKPBXSGFRRHSBW-UHFFFAOYSA-N
rxn:4:224348:193213,COc1cc(N2CCCC2=O)ccc1-c1ccc(-c2cccc(C(F)(F)F)c2)nc1,TTYVCFABEMXRHG-UHFFFAOYSA-N
rxn:4:224348:193271,O=C(c1cc(F)c(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)cc1F)N1CCOCC1,DQCHMKWBKXELTB-UHFFFAOYSA-N
rxn:4:224390:183482,CCOC(=O)C(=O)Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1[N+](=O)[O-],FHUMWOAKNFHRPV-UHFFFAOYSA-N
rxn:4:224390:187742,COCCCN1C(=O)C(=O)c2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc21,DVXWXBAFOQQHQV-UHFFFAOYSA-N
rxn:4:224390:194628,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c2ccccc12)N1CCOCC1,QDOKFKQRFLNQRC-UHFFFAOYSA-N
rxn:4:224846:205718,CCC1CCC(c2ccc(-c3cc(C(=O)c4cccnc4)ccn3)cc2)CC1,JLRPLQROWMNVIC-UHFFFAOYSA-N
rxn:4:225197:190203,CN(Cc1ccc(-c2cc(F)c(OC3CCCC3)c(Cl)c2)c(F)c1)C1CCOCC1,QJVIJGAKAYSKSF-UHFFFAOYSA-N
rxn:4:185749:225835,Fc1ccc(-c2ncc(-c3cc(OC(C(F)(F)F)C(F)(F)F)ccn3)cn2)cc1,QNWBSKJVHZGBNW-UHFFFAOYSA-N
rxn:4:186179:224390,COC(=O)Cc1cc(C#N)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1C,ABTBMXZQQXVLSC-UHFFFAOYSA-N
rxn:4:186869:224390,FC(F)(F)c1ccc(-c2ncc(-c3ccc(OCCN4CCOCC4)c(Cl)c3)cn2)cc1,RCQZHEIUIZXTQL-UHFFFAOYSA-N
rxn:4:188744:228392,COc1cc(-c2ccc(C(F)(F)F)cc2)ccc1C=C[N+](=O)[O-],YTJHNRXNKAPGJK-UHFFFAOYSA-N
rxn:4:190203:227198,CN(Cc1ccc(-c2cnc3cc(Cl)ccc3c2)c(F)c1)C1CCOCC1,VFFMXMHVLRFNHH-UHFFFAOYSA-N
rxn:4:190791:224390,COc1cc(C(=O)N2CC3CC3C2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,OEIWABNWOBDPKH-UHFFFAOYSA-N
rxn:4:194527:224390,CCOc1cc2c(cc1-c1cnc(-c3ccc(C(F)(F)F)cc3)nc1)CCC(=O)N2C,ZLHPEOVHEXJOHP-UHFFFAOYSA-N
rxn:4:196953:223760,COc1cc(-c2cccc(C3CCN(C)C3)c2)c(OC)cc1OCc1ccccc1,URRKHOYHMZPXMZ-UHFFFAOYSA-N
rxn:4:198955:224348,CN1C(=O)C(=O)c2ccc(-c3ccc(-c4cccc(C(F)(F)F)c4)nc3)cc21,AOSYAYLINPZNTK-UHFFFAOYSA-N
rxn:4:203244:224846,CCC1CCC(c2ccc(-c3ccc(C(=O)ON4C(=O)CCC4=O)c(F)n3)cc2)CC1,KNGGGXBGCFCHSS-UHFFFAOYSA-N
rxn:4:204091:224306,Cc1cc(CN2CCC(N(C)C)CC2)ccc1-c1ccc(C(F)(F)F)cc1OC1CCCC1,AUTPAFNGWZDTSO-UHFFFAOYSA-N
rxn:4:204096:224846,CCC1CCC(c2ccc(-c3cccc(C(C)N4CCN(C(C)C)CC4)c3)cc2)CC1,VSVWNUDKCGWPPA-UHFFFAOYSA-N
rxn:4:205990:222773,O=C(NC1CCOCC1)c1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc1,QGKINAJHUHYXQO-UHFFFAOYSA-N
rxn:4:205999:222984,OC1CCN(Cc2ccc(-c3cnc(-c4cccc(C(F)(F)F)c4)nc3)cc2)C1,RRKAKYXHSUDJOR-UHFFFAOYSA-N
rxn:4:211399:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cc4ncccc4[nH]3)cc2)CC1,ZZRPIMXTMIBRLH-IYARVYRRSA-N
rxn:4:216546:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cnc(-c4cscn4)nc3)cc2)CC1,ZNACEBVTASINDD-IYARVYRRSA-N
rxn:4:218228:224424,CCCC1CCC(c2ccc(-c3cc4cnc(Cl)nc4cn3)cc2)CC1,QRGUUADZOTZYGX-UHFFFAOYSA-N
rxn:4:222405:205990,O=C1NC(=O)C(c2cccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)c2)N1,FQCJCJOTNPNQJK-UHFFFAOYSA-N
rxn:4:222777:205990,OC1CCN(Cc2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)cc2Cl)CC1,OUKHYKPFDOHBCW-UHFFFAOYSA-N
rxn:4:222853:205990,OC1CCN(Cc2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)CC1,LECQXRQYKBGDOZ-UHFFFAOYSA-N
rxn:4:224348:197753,CC(=O)N1CCc2cc(-c3ccc(-c4cccc(C(F)(F)F)c4)nc3)c(C)cc21,KRBBXRVEPNKMLF-UHFFFAOYSA-N
rxn:4:224390:183705,CCN(CC)CCCc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,BLYNDQDZYXOMBW-UHFFFAOYSA-N
rxn:4:224390:184395,COC(=O)Cc1cc(C#N)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1C(F)F,VKTJCPXJBNIVLK-UHFFFAOYSA-N
rxn:4:224390:189770,CN(C)CC1(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CC1,ZTWWISFANXTESN-UHFFFAOYSA-N
rxn:4:224390:189781,Fc1cc(CCN2CCCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,NXTAPYBOABASRA-UHFFFAOYSA-N
rxn:4:224390:197021,CC1(C)CC(=O)N(c2cccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c2)C1=O,KMMGFYAQBSKXCS-UHFFFAOYSA-N
rxn:4:224846:203282,CCC1CCC(c2ccc(-c3ccc(CN(C)CC)nc3)cc2)CC1,ZUFVHOSUUTVTRQ-UHFFFAOYSA-N
rxn:4:225835:184940,Fc1ccc(-c2ncc(-c3ccc(SCCCN4CCOCC4)cc3)cn2)cc1,JEZLZOBYTZSYRF-UHFFFAOYSA-N
rxn:4:227016:203859,C/C=C/COc1ccc(-c2ccc(CN3CCC(N(C)C)C3)cc2)cc1,BPSOXSYNIJSNIL-SNAWJCMRSA-N
rxn:4:175985:223248,COC(=O)c1ccc(-c2cnc3[nH]c(=O)ccc3c2)cc1OC1CCCCC1,HLYRKNQHUAIPIV-UHFFFAOYSA-N
rxn:4:184394:224390,COC(=O)Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(C#N)c(C(F)F)c1,UEGVMJGTENWBCV-UHFFFAOYSA-N
rxn:4:188744:224331,COc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1C=C[N+](=O)[O-],SKFXXTCTWUDUKV-UHFFFAOYSA-N
rxn:4:189167:224390,O=C(ON1C(=O)CCC1=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,GYLNOCKLCWMNNV-UHFFFAOYSA-N
rxn:4:189213:224348,O=C(ON1C(=O)CCC1=O)c1ccc(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)c(F)c1,RGYVEUNZUHMVBY-UHFFFAOYSA-N
rxn:4:189259:224390,CCc1cc([N+](=O)[O-])cc(CC)c1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,KZOBIIIDTZESFY-UHFFFAOYSA-N
rxn:4:189650:224390,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cnc1C(=O)OC(C)(C)C,IAJDAXJZBGVNHJ-UHFFFAOYSA-N
rxn:4:189993:224390,Cc1cc(/C=N/S(=O)C(C)(C)C)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,CAGCSWWBKVSIMP-XKJRVUDJSA-N
rxn:4:190075:224390,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1)N1CCCC(C(F)(F)F)C1,RTKBJGHPNXZPCM-UHFFFAOYSA-N
rxn:4:190098:224390,Fc1cc(CCN2CCCCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,UEVXWSJBPPZUOG-UHFFFAOYSA-N
rxn:4:190196:225837,CN(Cc1ccc(-c2cnc(-c3ccc(Cl)cc3)nc2)cc1Cl)C1CCOCC1,XIBYTDKQGSUQMI-UHFFFAOYSA-N
rxn:4:192349:224390,CC(C)(C#N)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F,HLVVQVINEONRMA-UHFFFAOYSA-N
rxn:4:193213:224386,COc1cc(N2CCCC2=O)ccc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1,MBDHMOYYTTXMJQ-UHFFFAOYSA-N
rxn:4:193285:225835,O=C(c1cc(F)c(F)c(-c2cnc(-c3ccc(F)cc3)nc2)c1)N1CCOCC1,FRWYITHSAKNRPW-UHFFFAOYSA-N
rxn:4:193772:224013,CC1CCCCN1C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(F)c1,PLTJGHBENOXOAL-UHFFFAOYSA-N
rxn:4:196953:227793,CN1CCC(c2cccc(-c3cc([N+](=O)[O-])c(Cl)cc3F)c2)C1,LJSUGPNVDFTHCJ-UHFFFAOYSA-N
rxn:4:197898:224390,FC(F)(F)c1ccc(-c2ncc(-c3ccc4c(c3)CCN(C3CCC3)C4)cn2)cc1,KSBBQBSHCBSHNY-UHFFFAOYSA-N
rxn:4:205988:224941,FC(F)(F)c1cccc(-c2cnc(-c3ccc(CCN4CCOCC4)cc3)nc2)c1,BCZNUQKLRREICL-UHFFFAOYSA-N
rxn:4:205990:222402,CCCNC(=O)Nc1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc1,HFMUXFSPSHKGAE-UHFFFAOYSA-N
rxn:4:205990:223005,FC(F)(F)c1ccc(-c2cnc(-c3ccc(C4CCNCC4)c(Cl)c3)nc2)cc1,OQPTZWWAENUEKC-UHFFFAOYSA-N
rxn:4:207038:224860,CCCOc1ccc2cc(-c3ccc(C(C)N4CCN(C)CC4)cc3)ccc2c1,GWZSLKGJAQBGAY-UHFFFAOYSA-N
rxn:4:209958:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cccc4nc(C(=O)[O-])[nH]c34)cc2)CC1,QYFSHSOSNLSZGZ-QAQDUYKDSA-M
rxn:4:224390:185957,CCOC(=O)Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ncc1Cl,RVUDROXTANXOIB-UHFFFAOYSA-N
rxn:4:224390:186191,COC(=O)Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(C#N)cc1C,OMYWEEHHOTUMJA-UHFFFAOYSA-N
rxn:4:224390:197028,CN1CCC(=O)CC1c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,JQHQFFMCUJTEIM-UHFFFAOYSA-N
rxn:4:224423:205937,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(-c4ncc[nH]4)cc3OC)cc2)CC1,XVXOYBVLCQYFCZ-WGSAOQKQSA-N
rxn:4:225835:187775,CCCCCN1C(=O)C(=O)c2cc(-c3cnc(-c4ccc(F)cc4)nc3)ccc21,SESXMQRUWWFOBN-UHFFFAOYSA-N
rxn:4:225835:189214,O=C(ON1C(=O)CCC1=O)c1cccc(-c2cnc(-c3ccc(F)cc3)nc2)c1F,REZKQBVZBLTSFA-UHFFFAOYSA-N
rxn:4:225835:190780,CCCCN1C(=O)C(=O)c2cc(-c3cnc(-c4ccc(F)cc4)nc3)cc(C)c21,URVJLIPZZRWFQO-UHFFFAOYSA-N
rxn:4:182358:224390,O=C1C(=Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CCc2ccccc21,YTEIHOIPYWSBPD-UHFFFAOYSA-N
rxn:4:186930:224424,CCCC1CCC(c2ccc(-c3cc(CN(C)C(C)C)ccc3OC)cc2)CC1,XLXPKWPNNHWBMK-UHFFFAOYSA-N
rxn:4:188781:224331,COC(=O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(C#N)cc1C,HQMIFSRKCVITQH-UHFFFAOYSA-N
rxn:4:189208:228273,COc1cc(Cl)cc(C)c1-c1ccc(C(=O)ON2C(=O)CCC2=O)c(Cl)c1,MLZUXUUWKVAOQZ-UHFFFAOYSA-N
rxn:4:189538:224390,CC(C)N(C)C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(Cl)c1,CQHMHBHPGDFIMC-UHFFFAOYSA-N
rxn:4:190184:225837,CN(Cc1cccc(-c2cnc(-c3ccc(Cl)cc3)nc2)c1)C1CCOCC1,QRUXLFPIEKIGEQ-UHFFFAOYSA-N
rxn:4:190322:224390,CCS(=O)(=O)N1CCC(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CC1,UHJAEBLXUPKXNI-UHFFFAOYSA-N
rxn:4:190863:224390,COc1cc(C=C(C)[N+](=O)[O-])c2c(c1-c1cnc(-c3ccc(C(F)(F)F)cc3)nc1)CCCO2,GQUNKFOGOLPATI-UHFFFAOYSA-N
rxn:4:192817:222935,CN(C)S(=O)(=O)NCc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,SJMCLDJBGCCJKZ-UHFFFAOYSA-N
rxn:4:193271:224331,O=C(c1cc(F)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F)N1CCOCC1,UWMAHGZMWPIFAS-UHFFFAOYSA-N
rxn:4:193487:224390,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(F)c1C(=O)N1CCCC1,GNIRXBXXAWMOET-UHFFFAOYSA-N
rxn:4:196996:224386,Cc1cc(N2CCOCC2=O)ccc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1,XXCCEOQVQHYZGC-UHFFFAOYSA-N
rxn:4:197965:225835,Fc1ccc(-c2ncc(-c3ccc4c(C5=CCC6(CC5)OCCO6)c[nH]c4c3)cn2)cc1,HASMCJOAJCYAOH-UHFFFAOYSA-N
rxn:4:198777:224390,O=S1(=O)N=Cc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc2O1,ZRRQIPQMYHZUDP-UHFFFAOYSA-N
rxn:4:205988:223002,Fc1cc(C2CCNCC2)ccc1-c1ncc(-c2cccc(C(F)(F)F)c2)cn1,DXZZTHJURCGXKU-UHFFFAOYSA-N
rxn:4:206000:222991,OC1CCCN(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)C1,OPZLPSLCPGOMFN-UHFFFAOYSA-N
rxn:4:206000:224246,CC1CCN(C(=O)c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2F)CC1,OLSZVANWAVHGNB-UHFFFAOYSA-N
rxn:4:222389:205990,FC(F)(F)c1ccc(-c2cnc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)nc2)cc1,XSMWWAGFIMUEDH-UHFFFAOYSA-N
rxn:4:224117:203859,CN(C)C1CCN(Cc2ccc(-c3ccc(F)cc3OCCc3ccccc3)cc2)C1,VAMSYWYQGAJHHF-UHFFFAOYSA-N
rxn:4:224259:196953,CN1CCC(c2cccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c2)C1,FEGPJWHQBRYLIX-UHFFFAOYSA-N
rxn:4:224390:184346,CCOC(=O)CC(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cnc1Cl,ZLNSYWBPPQEIEN-UHFFFAOYSA-N
rxn:4:224390:186457,Cc1c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc(OCC2CC2)c1[N+](=O)[O-],WEPORCRJLUPAGA-UHFFFAOYSA-N
rxn:4:224390:187218,FC(F)(F)c1ccc(-c2ncc(-c3ccc(CCN4CCC(C(F)(F)F)CC4)cc3)cn2)cc1,RAWISOINSLIGDU-UHFFFAOYSA-N
rxn:4:224390:191416,O=C(c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ncc1F)C(F)(F)F,QZVURPRPOUFMRQ-UHFFFAOYSA-N
rxn:4:224390:193381,O=C1CCCC(=O)N1Cc1cc(F)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,XXWGVEUNESKSTP-UHFFFAOYSA-N
rxn:4:224390:193845,CS(=O)(=O)N1CCC(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CC1,JXUCSBWVUOTPBH-UHFFFAOYSA-N
rxn:4:224390:196822,Cc1cnc(C2CCOC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,YHPDXTQXMTUHCJ-UHFFFAOYSA-N
rxn:4:224390:197015,CN1CCO[C@H](c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)C1,HUWKAMLJQFYCOH-FQEVSTJZSA-N
rxn:4:224846:192992,CCC1CCC(c2ccc(-c3cc(C)c(F)c(CN(C)C)c3)cc2)CC1,PYYVQDMEIIAECL-UHFFFAOYSA-N
rxn:4:225835:185754,Fc1ccc(-c2ncc(-c3cncc(OC(C(F)(F)F)C(F)(F)F)c3)cn2)cc1,RHADFLHLNABAAK-UHFFFAOYSA-N
rxn:4:225835:193915,Fc1ccc(-c2ncc(-c3ccc(C4CCN(C5COC5)CC4)cc3)cn2)cc1,QVLBRHDCEZYIFY-UHFFFAOYSA-N
rxn:4:186905:224013,CCOC(=O)C1CC(=O)N(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)cc2F)C1,NVZYTYQJWOMUCD-UHFFFAOYSA-N
rxn:4:190137:224390,Fc1cc(CCN2CCC(F)(F)CC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,ZVKHUBDKAXGVCF-UHFFFAOYSA-N
rxn:4:193213:224013,COc1cc(N2CCCC2=O)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,ZCNTVFSNBKFQFW-UHFFFAOYSA-N
rxn:4:193271:224386,O=C(c1cc(F)c(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)cc1F)N1CCOCC1,GWNGFZSWMKYXEG-UHFFFAOYSA-N
rxn:4:193574:224390,FC1(F)CCN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CC1,UFNYOFONMCCIRQ-UHFFFAOYSA-N
rxn:4:205990:222947,OC1CCCN(c2ncc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)c(Cl)n2)C1,CHIJLZXGBUNPOU-UHFFFAOYSA-N
rxn:4:205990:225155,O=C(c1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc1)N1CCOCC1,PIZYULDYEVTQLC-UHFFFAOYSA-N
rxn:4:205991:222982,O[C@@H]1CCN(Cc2ccc(-c3ccc(-c4cccc(C(F)(F)F)c4)nn3)cc2)C1,DRBJGHPICFFPLJ-LJQANCHMSA-N
rxn:4:206000:222872,COc1cc(C(=O)NC2CC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,JZTCTINYYOBWOX-UHFFFAOYSA-N
rxn:4:206000:222935,CN(C)S(=O)(=O)NCc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,ASGNOCZLJYRNHV-UHFFFAOYSA-N
rxn:4:206000:222984,OC1CCN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)C1,MKQZOOXQSJNLQD-UHFFFAOYSA-N
rxn:4:206000:222992,OC1CCCCN1c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,UMOAXPZONXYTKQ-UHFFFAOYSA-N
rxn:4:214078:224494,CCN1CCN(Cc2ccc(-c3ccc(CCOC4CCCCO4)cc3)cc2N2CCCCC2)CC1,JBTOYQVMRKFTEN-UHFFFAOYSA-N
rxn:4:220966:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cnc4ncnn4c3)cc2)CC1,IXYNYIAHNQUWIY-QAQDUYKDSA-N
rxn:4:222963:206000,CCCNC(=O)Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,GLIKULDTZLMATA-UHFFFAOYSA-N
rxn:4:222998:205990,Fc1cc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc(C2CCCNC2)c1,AFXQCFCDTILMLA-UHFFFAOYSA-N
rxn:4:224331:189423,COc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1S(=O)(=O)N(C)C,UOSYOZZVCNNFGJ-UHFFFAOYSA-N
rxn:4:224390:186001,COC(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(OC)cc1C#N,XRHJKJRJFDIINS-UHFFFAOYSA-N
rxn:4:224390:186302,CN(C)CCOc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,AWWONKSAMCMECK-UHFFFAOYSA-N
rxn:4:224390:186330,CCCOc1cc(S(N)(=O)=O)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,KWVHYFDAKIRIRB-UHFFFAOYSA-N
rxn:4:224390:186773,Fc1cc(OCCN2CCCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,SVZUKZBZKJHMRF-UHFFFAOYSA-N
rxn:4:224390:189617,CCN(C)Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(C)c1,RJRUBRBJKDMLTL-UHFFFAOYSA-N
rxn:4:225088:206000,COc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1OCCN(C)C,CKGYKZIACHAJPP-UHFFFAOYSA-N
rxn:4:225098:206000,FC(F)(F)c1ccc(-c2ncc(-c3ccc(OCCN4CCCC4)nc3)cn2)cc1,YBJFFOXUHVPJJY-UHFFFAOYSA-N
rxn:4:225658:189208,O=C(ON1C(=O)CCC1=O)c1ccc(-c2ccc(-c3ccc(F)cc3)nc2)cc1Cl,MFKPDRUKULNOMF-UHFFFAOYSA-N
rxn:4:225835:184956,Fc1ccc(-c2ncc(-c3ccc(OCCCN4CCOCC4)c(F)c3)cn2)cc1,DINVQAFKTJEKEB-UHFFFAOYSA-N
rxn:4:225835:189948,COc1cc(CN2CCC(F)(F)C2)ccc1-c1cnc(-c2ccc(F)cc2)nc1,ZZBBVHXHZWNLKB-UHFFFAOYSA-N
rxn:4:225835:190231,COc1c(Cl)cc(C(=O)N2CCOC(C)C2)cc1-c1cnc(-c2ccc(F)cc2)nc1,ZWMIIGOEUPSBGF-UHFFFAOYSA-N
rxn:4:182056:224390,O=C1CC2(C1)CC(c1ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc1)C2,JIVARXCKDQMHJQ-UHFFFAOYSA-N
rxn:4:183483:224390,CCOC(=O)CC(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc([N+](=O)[O-])c1,KFSVVDXXTAWEQS-UHFFFAOYSA-N
rxn:4:189924:224013,COc1ccc(C(=O)N2CCOCC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,QTMPCQJQLJAONP-UHFFFAOYSA-N
rxn:4:190203:227424,CN(Cc1ccc(-c2ccc(-c3ccsc3)nc2)c(F)c1)C1CCOCC1,QIPXBZDFUOHGSK-UHFFFAOYSA-N
rxn:4:192812:222984,OC1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)C1,VESXNOLAEWLJCI-UHFFFAOYSA-N
rxn:4:192817:222984,OC1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)C1,HOXNXRBKIGUGMV-UHFFFAOYSA-N
rxn:4:193970:224390,Fc1cc(CN2CCC3(CC2)OCCO3)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,KAEMEJQOFVEEGD-UHFFFAOYSA-N
rxn:4:203859:223563,COc1cc(COc2c(C)cc(-c3ccc(CN4CCC(N(C)C)C4)cc3)cc2C)cc(OC)c1,XCKURQBQHJVSIH-UHFFFAOYSA-N
rxn:4:205979:222991,OC1CCCN(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)C1,CTGIWILGYWVEIM-UHFFFAOYSA-N
rxn:4:205980:223002,Fc1cc(C2CCNCC2)ccc1-c1cnc(-c2cccc(C(F)(F)F)c2)cn1,YAYVXIWZWCAVMU-UHFFFAOYSA-N
rxn:4:205983:222982,O[C@@H]1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nn3)cc2)C1,RMVAHYOJGVOPRK-LJQANCHMSA-N
rxn:4:205988:222984,OC1CCN(Cc2ccc(-c3ncc(-c4cccc(C(F)(F)F)c4)cn3)cc2)C1,DKDPRCKDXBXNNJ-UHFFFAOYSA-N
rxn:4:205988:223000,Fc1cc(-c2ncc(-c3cccc(C(F)(F)F)c3)cn2)ccc1C1CCCNC1,AAWPFNZFOHJWQL-UHFFFAOYSA-N
rxn:4:205988:223001,Fc1ccc(C2CCCNC2)cc1-c1ncc(-c2cccc(C(F)(F)F)c2)cn1,RGKCYCVSOIKHPL-UHFFFAOYSA-N
rxn:4:205988:223004,Fc1cc(-c2ncc(-c3cccc(C(F)(F)F)c3)cn2)ccc1C1CCNCC1,DHTTVOTUHSNHIB-UHFFFAOYSA-N
rxn:4:205999:222995,OC1CCCN(c2cccc(-c3cnc(-c4cccc(C(F)(F)F)c4)nc3)c2)C1,SEDMONNBJLBXHR-UHFFFAOYSA-N
rxn:4:206000:222633,O=C(NCCN1CCCC1)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,IQUVAVUXELYNEL-UHFFFAOYSA-N
rxn:4:206000:222819,O=C(Nc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cn1)N1CCOCC1,PZOPCDNQXPJUOT-UHFFFAOYSA-N
rxn:4:206000:222982,O[C@@H]1CCN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)C1,MKQZOOXQSJNLQD-HXUWFJFHSA-N
rxn:4:206000:223110,CC(C)(C)NCc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,BIHHDTUROSEXBI-UHFFFAOYSA-N
rxn:4:216686:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cc(-c4ncc[nH]4)ccn3)cc2)CC1,CFZFVIBFOJYKHE-WGSAOQKQSA-N
rxn:4:222402:206000,CCCNC(=O)Nc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,SKZMZOUXLOFMAC-UHFFFAOYSA-N
rxn:4:222633:205990,O=C(NCCN1CCCC1)c1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc1,PMLFINDAYYMKCY-UHFFFAOYSA-N
rxn:4:222795:206000,O=C(Nc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1)N1CCOCC1,ZQOCZYSZQQLLEW-UHFFFAOYSA-N
rxn:4:222850:206000,N#Cc1ccc(C2CCNCC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,VGEAAYDAZLAKFV-UHFFFAOYSA-N
rxn:4:222983:205979,OC1CCN(Cc2cccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)cn3)c2)C1,CTZKVFCJZNMOOL-UHFFFAOYSA-N
rxn:4:223104:190203,CN(Cc1ccc(-c2ccc(NC(=O)C(F)(F)F)cc2)c(F)c1)C1CCOCC1,DDMZWSVHXZADGT-UHFFFAOYSA-N
rxn:4:223147:205990,FC(F)(F)c1ccc(-c2cnc(-c3ccc(C4CNCCO4)cc3)nc2)cc1,AFHZGUCTFKAGAR-UHFFFAOYSA-N
rxn:4:224348:186845,Cc1cc(OCC(=O)N(C)C)cc(C)c1-c1ccc(-c2cccc(C(F)(F)F)c2)nc1,LZVVFAIOKACFFT-UHFFFAOYSA-N
rxn:4:224390:190794,CC(=O)CCc1c(C)nc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2c1Cl,UMFLXRAHKOXMJN-UHFFFAOYSA-N
rxn:4:224390:197017,CN1CC=C(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CC1,KNGBFNRIHRBMLQ-UHFFFAOYSA-N
rxn:4:224941:210280,FC(F)(F)c1ccc2nc(-c3ccc(CCN4CCOCC4)cc3)cnc2c1,RLMQLAUAQDMRJW-UHFFFAOYSA-N
rxn:4:184649:224390,CCOC(=O)Cc1cc(C)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(C#N)c1,RIHABUYWANTBLT-UHFFFAOYSA-N
rxn:4:185749:225837,FC(F)(F)C(Oc1ccnc(-c2cnc(-c3ccc(Cl)cc3)nc2)c1)C(F)(F)F,OQSZBIKVODSVNO-UHFFFAOYSA-N
rxn:4:185749:226624,FC(F)(F)C(Oc1ccnc(-c2cnc(-c3ccncc3)nc2)c1)C(F)(F)F,UDLABBDPDIZPFO-UHFFFAOYSA-N
rxn:4:189536:224390,CC(C)N(C)C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,DZHYGNSDVICSCH-UHFFFAOYSA-N
rxn:4:189849:224386,CC(C(=O)c1ccc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)cc1)N1C(=O)CCC1=O,PDKKVLBOXHXLRM-UHFFFAOYSA-N
rxn:4:190207:225835,CN(Cc1cc(F)cc(-c2cnc(-c3ccc(F)cc3)nc2)c1)C1CCOCC1,BZKRMDFICWHAKN-UHFFFAOYSA-N
rxn:4:192812:222982,O[C@@H]1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)C1,VESXNOLAEWLJCI-OAQYLSRUSA-N
rxn:4:197855:224331,O=C1c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2CN1C1CCOC1,VDMBMJMRWSTCLG-UHFFFAOYSA-N
rxn:4:205979:222999,FC(F)(F)c1ccc(-c2cnc(-c3cc(Cl)cc(C4CCCNC4)c3)cn2)cc1,KSDQROXXHGHKET-UHFFFAOYSA-N
rxn:4:205979:223023,CN(C)C(=O)NCc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)cc1,LKYKKWASKRARGN-UHFFFAOYSA-N
rxn:4:205980:222982,O[C@@H]1CCN(Cc2ccc(-c3cnc(-c4cccc(C(F)(F)F)c4)cn3)cc2)C1,OBUZQCDAMZQGOG-LJQANCHMSA-N
rxn:4:205988:222982,O[C@@H]1CCN(Cc2ccc(-c3ncc(-c4cccc(C(F)(F)F)c4)cn3)cc2)C1,DKDPRCKDXBXNNJ-HXUWFJFHSA-N
rxn:4:205990:222926,Cc1nc(N2CCCC(O)C2)ncc1-c1ncc(-c2ccc(C(F)(F)F)cc2)cn1,VTMBBALSOCEDGD-UHFFFAOYSA-N
rxn:4:205991:222984,OC1CCN(Cc2ccc(-c3ccc(-c4cccc(C(F)(F)F)c4)nn3)cc2)C1,DRBJGHPICFFPLJ-UHFFFAOYSA-N
rxn:4:205991:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(-c2cccc(C(F)(F)F)c2)nn1,ZWDAMGLKHXAUHM-UHFFFAOYSA-N
rxn:4:206000:223105,CNS(=O)(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)cc1C,WQMYCRKYFGSYSO-UHFFFAOYSA-N
rxn:4:206000:223137,FC(F)(F)c1ccc(-c2ncc(-c3cncc(C4CCCNC4)c3)cn2)cc1,XJGSNSYOZJIFNN-UHFFFAOYSA-N
rxn:4:206916:223680,COc1cc(-c2cccc(C(F)(F)F)c2)c(F)cc1-c1cc(CN2CCN(C)CC2)ccc1Cl,SVTQMIIVDDDFGB-UHFFFAOYSA-N
rxn:4:207036:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCCN(C)CC4)cc3)cc2)CC1,XPDLHYSMNQIDBP-YOCNBXQISA-N
rxn:4:212429:224846,CCC1CCC(c2ccc(-c3cnc4c(c3)C(=O)c3cccnc3-4)cc2)CC1,DUYKTROPCGIENK-UHFFFAOYSA-N
rxn:4:218370:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cnc4c(C)c[nH]c4n3)cc2)CC1,KMSYBQAEMPSMBJ-IYARVYRRSA-N
rxn:4:222976:206000,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1C(=O)NC1CC1,LLBXGNQNMIOUJK-UHFFFAOYSA-N
rxn:4:222983:205980,OC1CCN(Cc2cccc(-c3cnc(-c4cccc(C(F)(F)F)c4)cn3)c2)C1,VNJLVNAFEUKZTO-UHFFFAOYSA-N
rxn:4:222983:205983,OC1CCN(Cc2cccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nn3)c2)C1,XARIISUSPWQMMU-UHFFFAOYSA-N
rxn:4:224331:185455,CCOC(=O)CCc1c[nH]c2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)ccc12,WPCDCKWBXXYGQW-UHFFFAOYSA-N
rxn:4:224331:186773,Fc1cc(OCCN2CCCC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,UDTQJYWADSNXAF-UHFFFAOYSA-N
rxn:4:224348:191394,O=C(c1ccnc(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)c1)C(F)(F)F,XRSRWZLIXOBIRM-UHFFFAOYSA-N
rxn:4:224390:180721,COC(=O)C1(C)CCc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc21,UKIIKDBLTVPKDO-UHFFFAOYSA-N
rxn:4:224390:186566,CCN(CC)Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1,RAUQJUCXDAKDPZ-UHFFFAOYSA-N
rxn:4:225835:184957,Fc1ccc(-c2ncc(-c3ccc(OCCCN4CCOCC4)cc3F)cn2)cc1,FGSLUBDIXFZDHF-UHFFFAOYSA-N
rxn:4:173306:222689,CCOC(=O)C(=O)CC(=O)c1cccc(-c2ccc(C(=O)Nc3ccc(Cl)cn3)cc2)c1,NIIUMXPNPJBCGX-UHFFFAOYSA-N
rxn:4:180052:222983,OC1CCN(Cc2cccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c2)C1,BQGWEXFEHZDMQC-UHFFFAOYSA-N
rxn:4:190863:225835,COc1cc(C=C(C)[N+](=O)[O-])c2c(c1-c1cnc(-c3ccc(F)cc3)nc1)CCCO2,STPSRKQGRWJTAH-UHFFFAOYSA-N
rxn:4:192843:223141,Fc1cc(C(F)(F)F)ccc1-c1ccc(-c2cncc(C3CCNCC3)c2)cn1,LNERKNFEJWKFAY-UHFFFAOYSA-N
rxn:4:193383:224390,O=S(=O)(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1)N1CCOCC1,FUWIJNPCMWWYRD-UHFFFAOYSA-N
rxn:4:193789:224331,CCN1CCC(c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CC1,WBXURFZWMWNTID-UHFFFAOYSA-N
rxn:4:195261:224846,CCC1CCC(c2ccc(-c3ccc(C(C)=O)[nH]3)cc2)CC1,FMDAYWUYMVQXFZ-UHFFFAOYSA-N
rxn:4:196952:224331,CN1CCCC1c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,IXQROZKCYFJSNK-UHFFFAOYSA-N
rxn:4:196996:224331,Cc1cc(N2CCOCC2=O)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,XNVZVDGTFPJNMZ-UHFFFAOYSA-N
rxn:4:205979:222984,OC1CCN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)C1,ZASFASBVQDNRDG-UHFFFAOYSA-N
rxn:4:205979:223000,Fc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)ccc1C1CCCNC1,PCLVKZJTKKBYDS-UHFFFAOYSA-N
rxn:4:205979:223002,Fc1cc(C2CCNCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)cn1,GJFFBYXLLBPBHJ-UHFFFAOYSA-N
rxn:4:205980:222985,Cc1nc(C2CCCNC2)ccc1-c1cnc(-c2cccc(C(F)(F)F)c2)cn1,QJWBRYCDUXXTGY-UHFFFAOYSA-N
rxn:4:205983:222976,Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nn2)ccc1C(=O)NC1CC1,XBPQFFSTZLTFKC-UHFFFAOYSA-N
rxn:4:205988:222935,CN(C)S(=O)(=O)NCc1ccc(-c2ncc(-c3cccc(C(F)(F)F)c3)cn2)cc1,CUSDVUSRNMPBQF-UHFFFAOYSA-N
rxn:4:205990:222982,O[C@@H]1CCN(Cc2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)C1,YYLFVLZQOWBIFG-HXUWFJFHSA-N
rxn:4:206000:225905,CON(C)C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(Cl)c1,YPPXTYFUQXIOSI-UHFFFAOYSA-N
rxn:4:209963:224848,CC[C@H]1CC[C@H](c2ccc(-c3cc([N+](=O)[O-])cc4cc[nH]c34)cc2)CC1,ZAWJIYKWKWRVEX-WKILWMFISA-N
rxn:4:223031:206000,CCNC(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(OC)c1,NDNAJASXUFNBOG-UHFFFAOYSA-N
rxn:4:223071:205990,CCS(=O)(=O)NCc1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc1,BZFDKSWKKITAFE-UHFFFAOYSA-N
rxn:4:224331:186435,CN(C)CCC(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,AWQHCJSITWWSPN-UHFFFAOYSA-N
rxn:4:224331:197051,CN1CCCC(c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)C1,MOPQXJVJIYGNJG-UHFFFAOYSA-N
rxn:4:224331:200186,COCCN(C)Cc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)nc1,CWTXFQJABMKACC-UHFFFAOYSA-N
rxn:4:224348:192675,CCc1c(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)[nH]c(C)c1C(C)=O,CSTVDYFEDJWJER-UHFFFAOYSA-N
rxn:4:224390:182030,O=C1CCC(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CC1,ACMQWVDMQBXSOD-UHFFFAOYSA-N
rxn:4:224390:186477,O=[N+]([O-])c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(F)c1OCC1CCC1,VMUCOXHBVAVGLM-UHFFFAOYSA-N
rxn:4:224390:187039,CCN(C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(C)c1)C(C)C,ZJGVZLKIZXFQTG-UHFFFAOYSA-N
rxn:4:224390:193781,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1C(=O)N1CCC(F)(F)CC1,LYRIXVXBHZMYKY-UHFFFAOYSA-N
rxn:4:224390:197799,CCN1Cc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc2OCC1=O,KLSQGNDJFDTKAQ-UHFFFAOYSA-N
rxn:4:225760:206000,CCN(C)C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1,GOTSVNITWJYDSQ-UHFFFAOYSA-N
rxn:4:225835:185086,Cc1cc(-c2cnc(-c3ccc(F)cc3)nc2)ccc1OCCCN1CCOCC1,BPQIZZGWPNIWLX-UHFFFAOYSA-N
rxn:4:184345:224331,CCOC(=O)CC(=O)c1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1Cl,KVYJGRHGQQEGQN-UHFFFAOYSA-N
rxn:4:186669:224331,Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1OCCN(C)C,VIUAGQUGWYGYPT-UHFFFAOYSA-N
rxn:4:186709:224390,COC(=O)C1CN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c(Cl)c2)C1,HKJLVXXUDPVVGK-UHFFFAOYSA-N
rxn:4:186976:225835,O=C1CCN(CCOc2ccc(-c3cnc(-c4ccc(F)cc4)nc3)cc2Cl)CC1,LJOHKYHYLHEFKY-UHFFFAOYSA-N
rxn:4:189208:225224,Cc1ccc(-c2ncc(-c3ccc(C(=O)ON4C(=O)CCC4=O)c(Cl)c3)c(Cl)n2)cc1,RJPQTPREFSQZPL-UHFFFAOYSA-N
rxn:4:189658:224331,FC(F)(F)c1ccc(-c2ccc(-c3ccc(OCC4CCOCC4)nc3)cn2)cc1,GNJYZFYEQPOTHK-UHFFFAOYSA-N
rxn:4:190190:225835,CN(Cc1ccc(-c2cnc(-c3ccc(F)cc3)nc2)cc1)C1CCOCC1,NZTRGKAESLHAHM-UHFFFAOYSA-N
rxn:4:196197:224390,O=C1C=CC(=O)N1c1cccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,OUDREWYUDADWBK-UHFFFAOYSA-N
rxn:4:196882:224331,O=C1CC(=O)CC(c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cn2)C1,CJYBMLBZZAXWPR-UHFFFAOYSA-N
rxn:4:196953:227798,CN1CCC(c2cccc(-c3ccc(Cl)c([N+](=O)[O-])c3F)c2)C1,UJIUWNIQLPWMLZ-UHFFFAOYSA-N
rxn:4:197015:224331,CN1CCO[C@H](c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)C1,HOQHFTAOYSOJKP-QFIPXVFZSA-N
rxn:4:199292:224846,CCC1CCC(c2ccc(-c3ccc4c(c3)CN(C)CC4)cc2)CC1,KPOZLGSMUPKSJF-UHFFFAOYSA-N
rxn:4:203190:224331,FC1(F)CC(COc2ncc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cn2)C1,MYQTYLZKAMIUKF-UHFFFAOYSA-N
rxn:4:205979:222982,O[C@@H]1CCN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)C1,ZASFASBVQDNRDG-LJQANCHMSA-N
rxn:4:205980:222984,OC1CCN(Cc2ccc(-c3cnc(-c4cccc(C(F)(F)F)c4)cn3)cc2)C1,OBUZQCDAMZQGOG-UHFFFAOYSA-N
rxn:4:205988:225456,CN1CCC(c2ccc(-c3ncc(-c4cccc(C(F)(F)F)c4)cn3)cc2)CC1,XYHUFYQWMSENCK-UHFFFAOYSA-N
rxn:4:205990:222913,O=S(=O)(NCc1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc1)C1CC1,FJGFTUKGSHYBRE-UHFFFAOYSA-N
rxn:4:205990:224999,CC(c1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc1)N1CCOCC1,HISZNXYADSFBOJ-UHFFFAOYSA-N
rxn:4:205990:225465,CN1CCC(c2cccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)c2)CC1,ZBPIGJQHNZTCLG-UHFFFAOYSA-N
rxn:4:205999:222991,OC1CCCN(c2ccc(-c3cnc(-c4cccc(C(F)(F)F)c4)nc3)cc2)C1,PHELDUTYMXRUOB-UHFFFAOYSA-N
rxn:4:206000:222776,OC1CCN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c(F)c2)CC1,OGYUSBNGRMGKOK-UHFFFAOYSA-N
rxn:4:206000:222888,FC(F)(F)c1ccc(-c2ncc(-c3ccc(CN4CCNCC4)c(Cl)c3)cn2)cc1,ANBGVEOXSOONLA-UHFFFAOYSA-N
rxn:4:206000:222978,O=C(NC1CCC1)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,SGNMSJAYPHBRQC-UHFFFAOYSA-N
rxn:4:206000:223142,FC(F)(F)c1ccc(-c2ncc(-c3ccc(C4CCCNC4)nc3)cn2)cc1,QEBZBRRBPWEFGT-UHFFFAOYSA-N
rxn:4:222396:206000,O=C(NC1CCC(O)CC1)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,WJCRXWVFBVHZRV-UHFFFAOYSA-N
rxn:4:223000:206000,Fc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1C1CCCNC1,IPCJAQDTPAXYDZ-UHFFFAOYSA-N
rxn:4:223165:206000,CC(=O)Nc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(Cl)c1C,XXERCTFARVKIQB-UHFFFAOYSA-N
rxn:4:223868:196953,COCc1cc(OCc2ccccc2)ccc1-c1cccc(C2CCN(C)C2)c1,OLDSELOLTOQBHH-UHFFFAOYSA-N
rxn:4:224331:184336,COC(=O)CC(C#N)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,WMWBHZQDFFZJKT-UHFFFAOYSA-N
rxn:4:224331:193061,O=C(c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F)N1CCCC1,SVRHHNOGEVTVFD-UHFFFAOYSA-N
rxn:4:224331:193351,Fc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1CN1CCOCC1,MXNXGLWVKZIGGU-UHFFFAOYSA-N
rxn:4:225172:205990,Fc1ccc(CN2CCOCC2)cc1-c1ncc(-c2ccc(C(F)(F)F)cc2)cn1,KOHYKXZXKCENCV-UHFFFAOYSA-N
rxn:4:225212:206000,CN1CCN(c2cc(F)cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c2)CC1,NCICNEPCCGEMRB-UHFFFAOYSA-N
rxn:4:180953:225454,CN1CC=C(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1,YSUZSSDXNJLKHV-UHFFFAOYSA-N
rxn:4:183563:224331,CCOC(=O)Cc1cc(C#N)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1OC,RJFBQHPLMBUMBE-UHFFFAOYSA-N
rxn:4:183591:224390,CCOC(=O)C(C)Oc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1[N+](=O)[O-],FTYVJAPLZLHUAK-UHFFFAOYSA-N
rxn:4:184401:224331,COC(=O)Cc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(C#N)c1C(F)F,LSWJIDQTMBZEAD-UHFFFAOYSA-N
rxn:4:186341:224348,COc1cc(C(=O)N(C)OC)ccc1-c1ccc(-c2cccc(C(F)(F)F)c2)nc1,GFJQXDPKOSYTGA-UHFFFAOYSA-N
rxn:4:189523:224013,CCN(C)C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(C)c1,HHGJOKIWWOIJNT-UHFFFAOYSA-N
rxn:4:192408:224331,CN(C)C(=O)c1cc(F)c(F)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1,ODBZNFAURHKBIK-UHFFFAOYSA-N
rxn:4:192816:222984,OC1CCN(Cc2ccc(-c3ccc(-c4cccc(C(F)(F)F)c4)nc3)cc2)C1,PFLOTJASDMFSPZ-UHFFFAOYSA-N
rxn:4:192843:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,MPEMMAIOIGFCGW-UHFFFAOYSA-N
rxn:4:193464:225835,N#CC1(c2ccc(-c3cnc(-c4ccc(F)cc4)nc3)cc2Cl)CCCCC1,YHCRGWJGXOLDEE-UHFFFAOYSA-N
rxn:4:193569:224331,Cc1cc(C(=O)N2CCOCC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,YKVYJQNPGVQKBT-UHFFFAOYSA-N
rxn:4:194402:224331,O=C(c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1)N1CC2CC2C1,JCQCLGMDVVCMGG-UHFFFAOYSA-N
rxn:4:196900:224331,Cc1cc(N2CCCC2=O)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,JHXOIPBFDZNBGX-UHFFFAOYSA-N
rxn:4:205983:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nn1,ACSGIIGZILZZCT-UHFFFAOYSA-N
rxn:4:205988:222990,OC1CCN(c2ccc(-c3ncc(-c4cccc(C(F)(F)F)c4)cn3)cc2)CC1,YTVRESMYEMSKTN-UHFFFAOYSA-N
rxn:4:206000:222770,O=C(NC1CCCC1)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1Cl,JADLNQOZPAOQQS-UHFFFAOYSA-N
rxn:4:206000:225156,O=C(c1ccc(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1)N1CCCC1,JJDBUTXCAJMARW-UHFFFAOYSA-N
rxn:4:222962:206000,CCCCNC(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,PQRJLTSPJOXAEG-UHFFFAOYSA-N
rxn:4:224035:203859,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCC(N(C)C)C4)cc3)cc2)CC1,WJHJFDWKKKVDNK-AXJKRYCCSA-N
rxn:4:224331:184512,CCOC(=O)CCc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F,HQWIGTSABJOCNO-UHFFFAOYSA-N
rxn:4:224331:193042,COc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cnc1C1CCOC1,CVVWBCSSYQFKDB-UHFFFAOYSA-N
rxn:4:224331:194353,CCCN1Cc2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)ccc2C1=O,AQKKEKJRLNTUOU-UHFFFAOYSA-N
rxn:4:224331:201628,CCOC(=O)c1[nH]c(-c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)nc1C,FHPJVVMHKNJURW-UHFFFAOYSA-N
rxn:4:224331:201658,Cc1cc(C(=O)CC#N)c(C)n1-c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,IGCYCKSIVAQGIW-UHFFFAOYSA-N
rxn:4:224348:184827,CCN(CC)C(=O)c1ccc(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)c(OC)c1,KPFNKQLWEHHGKB-UHFFFAOYSA-N
rxn:4:224390:189299,COc1cc(C(=O)N(C)C)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,FXYNADBAILIJOQ-UHFFFAOYSA-N
rxn:4:224390:193104,CCc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1N1C(=O)C=CC1=O,WMNREFKXGUZCTM-UHFFFAOYSA-N
rxn:4:224390:193485,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)cc1C(=O)N1CCCC1,JZNVTFGPLNDSQA-UHFFFAOYSA-N
rxn:4:224496:206000,CCN1CCN(Cc2cccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c2)CC1,MECYWNYXFUVKIY-UHFFFAOYSA-N
rxn:4:225835:187297,COC1CCN(CCc2ccc(-c3cnc(-c4ccc(F)cc4)nc3)cc2)CC1,UOLGCGIZYFCFSN-UHFFFAOYSA-N
rxn:4:225900:205990,CN(C)Cc1ccc([N+](=O)[O-])cc1-c1ncc(-c2ccc(C(F)(F)F)cc2)cn1,DVXYXOUMMJHPEQ-UHFFFAOYSA-N
rxn:4:184940:225658,Fc1ccc(-c2ccc(-c3ccc(SCCCN4CCOCC4)cc3)cn2)cc1,CFSMAKHYGVHMTG-UHFFFAOYSA-N
rxn:4:185754:225839,Fc1cccc(-c2ncc(-c3cncc(OC(C(F)(F)F)C(F)(F)F)c3)cn2)c1,ZOPHWCPHWDNVMA-UHFFFAOYSA-N
rxn:4:186087:224331,CON=CCC(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,FGCYFMFUOKNPRU-UHFFFAOYSA-N
rxn:4:188977:224331,CC(=O)ON=C(C)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,FJPFILPSNIDRBQ-UHFFFAOYSA-N
rxn:4:190076:224390,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1)N1CCC(C(F)(F)F)CC1,CRIFMJFNBLTHBF-UHFFFAOYSA-N
rxn:4:191930:224331,CC(=O)c1ccc([N+](=O)[O-])cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,BWUGGGURYUKQHC-UHFFFAOYSA-N
rxn:4:192817:225004,O=C1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CC1,XDYNJXUCWONMDM-UHFFFAOYSA-N
rxn:4:193008:224390,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1)N1CCCC1,GYGJHJPQULIDQJ-UHFFFAOYSA-N
rxn:4:193196:224331,N#CC1(c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CCCOC1,KOVRGDSCXILIBJ-UHFFFAOYSA-N
rxn:4:193271:226793,O=C(c1cc(F)c(-c2cnn(-c3ccc(F)cn3)c2)cc1F)N1CCOCC1,ZOPIPFJCTRBSSF-UHFFFAOYSA-N
rxn:4:193456:224390,COc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cnc1C1CCOCC1,UIHTYDDKQVDWSI-UHFFFAOYSA-N
rxn:4:196716:224390,O=C1CCOC(c2ccnc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c2)C1,CRGXRQZELDXYHU-UHFFFAOYSA-N
rxn:4:196953:224331,CN1CCC(c2cccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c2)C1,KKXORVFPHFAMQP-UHFFFAOYSA-N
rxn:4:199329:224331,CN1C(=O)C(C)(C)c2cc(F)c(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc21,NXCZUNKTSFWQIO-UHFFFAOYSA-N
rxn:4:203023:224331,CC(=O)Cc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1[N+](=O)[O-],PGAWLDKKSUFJHV-UHFFFAOYSA-N
rxn:4:205980:222947,OC1CCCN(c2ncc(-c3cnc(-c4cccc(C(F)(F)F)c4)cn3)c(Cl)n2)C1,WUPZCCDWUIRTQR-UHFFFAOYSA-N
rxn:4:205990:222583,O=C(NCCN1CCOCC1)c1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc1,BCJDSGLEKVTMCE-UHFFFAOYSA-N
rxn:4:206000:222903,COCCNC(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(Cl)c1,FBFTUQDJTGOXBI-UHFFFAOYSA-N
rxn:4:206000:222985,Cc1nc(C2CCCNC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,IZKXRFARKBQAON-UHFFFAOYSA-N
rxn:4:206000:223007,Fc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C2CCNCC2)c1,KJWPKYJSACKCAR-UHFFFAOYSA-N
rxn:4:206000:223023,CN(C)C(=O)NCc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,WEWIVQXLNCDCTM-UHFFFAOYSA-N
rxn:4:206000:226336,N#Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(Cl)cc1C1CC1,JNZOYCFKQWECKE-UHFFFAOYSA-N
rxn:4:217278:224846,CCC1CCC(c2ccc(-c3cncc4c(C#N)c[nH]c34)cc2)CC1,CIDMIIMJIVBCRI-UHFFFAOYSA-N
rxn:4:222398:206000,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1NC(=O)NC1CC1,MFWJFWQUHUZGCX-UHFFFAOYSA-N
rxn:4:223064:205990,Fc1nc(C2CCNCC2)ccc1-c1ncc(-c2ccc(C(F)(F)F)cc2)cn1,ZUVHPTJXKMGUHX-UHFFFAOYSA-N
rxn:4:223147:206000,FC(F)(F)c1ccc(-c2ncc(-c3ccc(C4CNCCO4)cc3)cn2)cc1,BYNCCYHILBOLSD-UHFFFAOYSA-N
rxn:4:224331:192995,CC(C)(C)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc([N+](=O)[O-])c1,VDFZZRWAYDMETK-UHFFFAOYSA-N
rxn:4:224331:193240,O=C(c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F)N1CCOCC1,IAWXCRGVLOEMFS-UHFFFAOYSA-N
rxn:4:224331:193287,O=C(c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1F)N1CCOCC1,PMWOGBYHVPTKNE-UHFFFAOYSA-N
rxn:4:224331:193336,FC(F)(F)c1ccc(-c2ccc(-c3cccc(CN4CCOCC4)c3Cl)cn2)cc1,WKGWIRIZJUHWIG-UHFFFAOYSA-N
rxn:4:224390:183172,O=C1CCc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2CC1,IAAJEQMSUZBVCH-UHFFFAOYSA-N
rxn:4:225835:184346,CCOC(=O)CC(=O)c1cc(-c2cnc(-c3ccc(F)cc3)nc2)cnc1Cl,ISXWTPYQCWJMGB-UHFFFAOYSA-N
rxn:4:181768:224846,CCC1CCC(c2ccc(-c3ccc(C4=CC(=O)C=CC4=O)cc3)cc2)CC1,VDSMGRSWOUAYJG-UHFFFAOYSA-N
rxn:4:184766:224331,COc1cc(C(=O)N(C)OC)cc(OC)c1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,KDOWOMDVDRNAFV-UHFFFAOYSA-N
rxn:4:186879:225835,O=[N+]([O-])c1cc(OCC2CCOCC2)cc(-c2cnc(-c3ccc(F)cc3)nc2)c1,CUDZMHNGFJHHFJ-UHFFFAOYSA-N
rxn:4:188426:224390,COC(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc([N+](=O)[O-])c1,PYHAZLZZVFWTGR-UHFFFAOYSA-N
rxn:4:189293:224013,CON(C)C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(C)c1,NVBDNMGGDOREFM-UHFFFAOYSA-N
rxn:4:189932:224013,COc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)ccc1C(=O)N1CCOCC1,MMEDRFDMJQHJMU-UHFFFAOYSA-N
rxn:4:192245:224390,N#CC1=C(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)COC1=O,JRGJBUWZGGLWDM-UHFFFAOYSA-N
rxn:4:192799:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(-c2cccc(C(F)(F)F)c2)cn1,ZZMFDCKFIUGDTO-UHFFFAOYSA-N
rxn:4:192817:222853,OC1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CC1,LKIQVLMEJUVWHS-UHFFFAOYSA-N
rxn:4:196953:227794,CN1CCC(c2cccc(-c3cc([N+](=O)[O-])cc(Cl)c3F)c2)C1,SBZMCKLZICDDJM-UHFFFAOYSA-N
rxn:4:199323:224331,CC1Cc2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)ccc2N(C)C1=O,XBROKPMXNZMOHV-UHFFFAOYSA-N
rxn:4:199328:224331,CN1C(=O)CCCc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc21,USLJUYSDVNJOCJ-UHFFFAOYSA-N
rxn:4:200256:224390,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cnc1OCCCN(C)C,DIJBAGKLXLCNSC-UHFFFAOYSA-N
rxn:4:204032:224846,CCC1CCC(c2ccc(-c3ccc(C4(C(=O)N5CCN(C)CC5)CC4)cc3)cc2)CC1,HJWLJBNDRHAVBL-UHFFFAOYSA-N
rxn:4:205979:222995,OC1CCCN(c2cccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)cn3)c2)C1,HZQUSTOMSMQBPB-UHFFFAOYSA-N
rxn:4:205988:222992,OC1CCCCN1c1ccc(-c2ncc(-c3cccc(C(F)(F)F)c3)cn2)cc1,AWSSVCSGLGILCB-UHFFFAOYSA-N
rxn:4:205990:222976,Cc1cc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)ccc1C(=O)NC1CC1,IZLROVOILYEXGL-UHFFFAOYSA-N
rxn:4:206000:222632,O=C(NCCN1CCCC1)c1cccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,XTGDUTJSXFGKOJ-UHFFFAOYSA-N
rxn:4:206000:226571,FC(F)(F)c1ccc(-c2ncc(-c3cnn(CC4CCOCC4)c3)cn2)cc1,XKUXOHJFTCESRJ-UHFFFAOYSA-N
rxn:4:217481:224846,CCC1CCC(c2ccc(-c3cnc4cc(C(F)(F)F)cnc4n3)cc2)CC1,RJFHIWAXQZGWTE-UHFFFAOYSA-N
rxn:4:222610:206000,CC(C)(C)OC(=O)Nc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc([N+](=O)[O-])c1,JSGJWPVPHOEPEJ-UHFFFAOYSA-N
rxn:4:222864:206000,CC(C)NCCOc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F,QQGMFDZUOOLBRP-UHFFFAOYSA-N
rxn:4:223049:206000,O=C(NC1CC1)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1,HVIXRMSWSNWMSU-UHFFFAOYSA-N
rxn:4:223083:206000,Cc1nc(N2CCC(O)C2)ncc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,UOWMYIMBAIEXDU-UHFFFAOYSA-N
rxn:4:224331:186436,CN(C)CCC(=O)c1cccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1,JDSSMJGVLPOVST-UHFFFAOYSA-N
rxn:4:224331:196951,CN1CCCC1c1cccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1,AVTNELMTNCWIOR-UHFFFAOYSA-N
rxn:4:224331:197753,CC(=O)N1CCc2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c(C)cc21,FFMZSQYHXHVXIO-UHFFFAOYSA-N
rxn:4:224331:201954,COC(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(CN2CCN(C)CC2)c1,VEBBYQSSRJZMHU-UHFFFAOYSA-N
rxn:4:224390:193498,O=C(c1c(F)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F)N1CCCCC1,GSNINGABGODKBB-UHFFFAOYSA-N
rxn:4:225835:193227,O=C(c1cc(Cl)cc(-c2cnc(-c3ccc(F)cc3)nc2)c1)N1CCOCC1,ZDBPNRYJICIVTG-UHFFFAOYSA-N
rxn:4:184855:224386,Cc1cc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)ccc1OCCCN(C)C,FJYWOCMCSAFNSS-UHFFFAOYSA-N
rxn:4:186415:224331,CCOC(=O)c1cc(-c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2F)on1,SMHWVNSBTKERPM-UHFFFAOYSA-N
rxn:4:189939:224386,COc1cc(C(=O)N2CCOCC2)ccc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1,NQFDVCPHGPCGPP-UHFFFAOYSA-N
rxn:4:190098:225835,Fc1ccc(-c2ncc(-c3ccc(CCN4CCCCC4)cc3F)cn2)cc1,UFRGHGDIVXEIAJ-UHFFFAOYSA-N
rxn:4:192535:224331,Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1C1(C#N)CC1,AAZLSNLPPQUQHK-UHFFFAOYSA-N
rxn:4:192799:222984,OC1CCN(Cc2ccc(-c3ccc(-c4cccc(C(F)(F)F)c4)cn3)cc2)C1,UUWGFMWRKZSVBF-UHFFFAOYSA-N
rxn:4:192817:222995,OC1CCCN(c2cccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c2)C1,KYENKQIHTFJJJH-UHFFFAOYSA-N
rxn:4:193722:224390,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1)N1CCCCCC1,CLCMOAUTCFJPIN-UHFFFAOYSA-N
rxn:4:194728:224331,FC(F)(F)c1ccc(-c2ccc(-c3ccc4c(c3)CCN(CC3CCOCC3)C4)cn2)cc1,ZQSUPXMCBOZMNA-UHFFFAOYSA-N
rxn:4:197043:224390,CN1CCC(c2cccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c2)CC1,VKTFRDYYEXCBRI-UHFFFAOYSA-N
rxn:4:199398:224331,CN1OCC2COc3ccc(-c4ccc(-c5ccc(C(F)(F)F)cc5)nc4)cc3C21,CKQSQUPZSXAXCW-UHFFFAOYSA-N
rxn:4:201321:224331,O=[N+]([O-])c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cnc1OCC1CC1,VYYUPTMAFVJCRD-UHFFFAOYSA-N
rxn:4:202969:224331,NOCc1ccc([N+](=O)[O-])cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,VAFUJNDUBZCWQH-UHFFFAOYSA-N
rxn:4:203802:224846,CCC1CCC(c2ccc(-c3ccc(C(=O)CN4CCN(C)CC4)cc3)cc2)CC1,YSSRNIPQNBUULH-UHFFFAOYSA-N
rxn:4:205979:222974,CC(C)(C)NC(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)cc1,AETZFMLMVPLHPN-UHFFFAOYSA-N
rxn:4:205979:222976,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)ccc1C(=O)NC1CC1,VJBRRZCCVDMLFJ-UHFFFAOYSA-N
rxn:4:205983:222974,CC(C)(C)NC(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nn2)cc1,RFQRYNQJUAOEAE-UHFFFAOYSA-N
rxn:4:205988:222947,OC1CCCN(c2ncc(-c3ncc(-c4cccc(C(F)(F)F)c4)cn3)c(Cl)n2)C1,JOCXZUNZNURVSZ-UHFFFAOYSA-N
rxn:4:205990:222980,FC(F)(F)c1ccc(-c2cnc(-c3ccc(CN4CCNCC4)cc3)nc2)cc1,YVKRNORGSDJPHV-UHFFFAOYSA-N
rxn:4:205990:225004,O=C1CCN(Cc2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)CC1,QCJXJOQFXJETQH-UHFFFAOYSA-N
rxn:4:205990:226130,FC(F)(F)c1ccc(-c2cnc(-c3ccc(CN4CCCC4)cc3)nc2)cc1,OKVTXJSAFSMVDU-UHFFFAOYSA-N
rxn:4:207037:224860,CCCOc1ccc2cc(-c3cccc(CN4CCCN(C)CC4)c3)ccc2c1,KEYOEFDMDONEPV-UHFFFAOYSA-N
rxn:4:223004:206000,Fc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1C1CCNCC1,APKDVWGGYWUWGJ-UHFFFAOYSA-N
rxn:4:224331:187736,CCOC(=O)Cc1ccc2ncc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2c1,MKSMVPWNBOIXOL-UHFFFAOYSA-N
rxn:4:224331:187742,COCCCN1C(=O)C(=O)c2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)ccc21,QCSPCWVZICVTTF-UHFFFAOYSA-N
rxn:4:224331:201408,FC(F)(F)c1ccc(-c2ccc(-c3ccc(OCCN4CCC4)cn3)cn2)cc1,NAYFETDPYFXVLR-UHFFFAOYSA-N
rxn:4:224372:206000,O=C(c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc([N+](=O)[O-])c1)N1CCCC1,OLDCRBACQKOJIX-UHFFFAOYSA-N
rxn:4:224386:189932,COc1cc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)ccc1C(=O)N1CCOCC1,AWTHAEOVEZDHAL-UHFFFAOYSA-N
rxn:4:224846:200186,CCC1CCC(c2ccc(-c3ccc(CN(C)CCOC)cn3)cc2)CC1,RMPAPSJODYSUFZ-UHFFFAOYSA-N
rxn:4:224941:209178,Fc1cc(F)cc(-c2ccc(-c3ccc(CCN4CCOCC4)cc3)nn2)c1,ZWHQZBROGGVTBM-UHFFFAOYSA-N
rxn:4:225342:206000,CN(C)C(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc([N+](=O)[O-])c1,DKWNBRVKNUIPSD-UHFFFAOYSA-N
rxn:4:183266:225835,O=C1CC2(CCCCC2)Oc2ccc(-c3cnc(-c4ccc(F)cc4)nc3)cc21,BGIQRWGOIHGZPO-UHFFFAOYSA-N
rxn:4:186183:224390,COC(=O)Cc1cc(C)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1C#N,MWQKSZRXZZEMLP-UHFFFAOYSA-N
rxn:4:188781:224390,COC(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(C#N)cc1C,QKLSJCABGCUABL-UHFFFAOYSA-N
rxn:4:189785:225835,COc1c(-c2cnc(-c3ccc(F)cc3)nc2)cc([N+](=O)[O-])cc1C(C)(C)C,DGLVEHKOFFRYGI-UHFFFAOYSA-N
rxn:4:192799:222982,O[C@@H]1CCN(Cc2ccc(-c3ccc(-c4cccc(C(F)(F)F)c4)cn3)cc2)C1,UUWGFMWRKZSVBF-OAQYLSRUSA-N
rxn:4:192817:222982,O[C@@H]1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)C1,HOXNXRBKIGUGMV-OAQYLSRUSA-N
rxn:4:192817:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,VEPWEUZGXUTFHK-UHFFFAOYSA-N
rxn:4:193461:224390,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1Cl)N1CCCCC1,NRJMDCUSFPRFQZ-UHFFFAOYSA-N
rxn:4:194521:224390,CC(C)CN1Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2C1,MSLRFKZEHJJZTD-UHFFFAOYSA-N
rxn:4:196634:224390,Cc1ccc(N2C(=O)C=CC2=O)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,CXVRSKHWKYCSQZ-UHFFFAOYSA-N
rxn:4:196759:224390,O=C1CCOCC1c1cncc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,JSHDNTLXWFYEOE-UHFFFAOYSA-N
rxn:4:205980:222992,OC1CCCCN1c1ccc(-c2cnc(-c3cccc(C(F)(F)F)c3)cn2)cc1,JLCDYABDMNDQTL-UHFFFAOYSA-N
rxn:4:205980:222999,FC(F)(F)c1cccc(-c2cnc(-c3cc(Cl)cc(C4CCCNC4)c3)cn2)c1,VSLHARVHZKHVDS-UHFFFAOYSA-N
rxn:4:205990:224375,O=C(ON1C(=O)CCC1=O)c1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc1,IBGPWRGLCRKGDO-UHFFFAOYSA-N
rxn:4:205992:222985,Cc1nc(C2CCCNC2)ccc1-c1cc(-c2ccc(C(F)(F)F)cc2)ncn1,DOPJFQIRDPDCIS-UHFFFAOYSA-N
rxn:4:205999:225088,COc1cc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)ccc1OCCN(C)C,KLKWMFIMHXBXQT-UHFFFAOYSA-N
rxn:4:206000:222588,OC1CCN(CCOc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2F)CC1,AIVOGTUYSXHMGD-UHFFFAOYSA-N
rxn:4:206000:222885,O=C(NC1CCOC1)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,LBTGOTDJCINEFP-UHFFFAOYSA-N
rxn:4:206000:224252,CC1CCCN(C(=O)c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2F)C1,WDKTVOHVCQWDQS-UHFFFAOYSA-N
rxn:4:206000:224596,COc1cc(N2CCCCC2C)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,JWCKLVNMVIAUOE-UHFFFAOYSA-N
rxn:4:206000:225674,Fc1cc(C2CCCCC2)ncc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,PRPTUKAYBLVQPR-UHFFFAOYSA-N
rxn:4:215956:224331,CN(C)C1CCN(c2cncc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c2)CC1,KXOWJDMYUGQDOR-UHFFFAOYSA-N
rxn:4:222876:206000,CC(C)(C)NC(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F,LKKLLKASYZGTBR-UHFFFAOYSA-N
rxn:4:222891:206000,COc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C2CCNCC2)n1,YXRGRACIEVTNNY-UHFFFAOYSA-N
rxn:4:222959:206000,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1C1CCNCC1,OIFWBVUGQOALHU-UHFFFAOYSA-N
rxn:4:224013:193271,O=C(c1cc(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1F)N1CCOCC1,FMYJJBLKMWYSQE-UHFFFAOYSA-N
rxn:4:224331:193230,O=C(c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1Cl)N1CCOCC1,VINXQQIDQZROPX-UHFFFAOYSA-N
rxn:4:224331:196880,Cc1cc(N2C(=O)CCC2=O)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,VPTFTQGDWSQQMJ-UHFFFAOYSA-N
rxn:4:224331:196883,O=C1CC(=O)CC(c2cncc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c2)C1,ZSXRXNYWPYWNTB-UHFFFAOYSA-N
rxn:4:224331:202371,CCOC(=O)Cc1cnc2c(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cccn12,PWPFELSTVOKONJ-UHFFFAOYSA-N
rxn:4:224501:205990,CN1CCCCC1COc1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc1,HNZIMJMCQLVEMG-UHFFFAOYSA-N
rxn:4:183571:224331,CCOC(=O)Cc1cc(C#N)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1OC,UHNQBPGYGWDPAY-UHFFFAOYSA-N
rxn:4:184940:225839,Fc1cccc(-c2ncc(-c3ccc(SCCCN4CCOCC4)cc3)cn2)c1,SGGWWFWYNJDTKX-UHFFFAOYSA-N
rxn:4:185749:225836,Fc1ccccc1-c1ncc(-c2cc(OC(C(F)(F)F)C(F)(F)F)ccn2)cn1,XZQSSVYQIGAVMY-UHFFFAOYSA-N
rxn:4:185749:225845,FC(F)(F)C(Oc1ccnc(-c2cnc(-c3ccccn3)c(Cl)c2)c1)C(F)(F)F,JEMFTVKRGCSFDJ-UHFFFAOYSA-N
rxn:4:186436:224848,CC[C@H]1CC[C@H](c2ccc(-c3cccc(C(=O)CCN(C)C)c3)cc2)CC1,ZRJUYZGQLBTFEQ-MXVIHJGJSA-N
rxn:4:186868:224331,COC(=O)C(C)(c1ccc(F)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1)N(C)C,ZBVDNNQWASHSKW-UHFFFAOYSA-N
rxn:4:189621:224386,CCN(C)C(C)c1ccc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)cc1,CFKXWPJUTZZTQN-UHFFFAOYSA-N
rxn:4:192817:222980,FC(F)(F)c1ccc(-c2ccc(-c3ccc(CN4CCNCC4)cc3)cn2)cc1,OBBPXEZEABEPLJ-UHFFFAOYSA-N
rxn:4:193263:224355,Cc1ccc(-c2ccc(-c3ccc(N4CCC5(CC4)OCCO5)nc3)cc2)cc1[N+](=O)[O-],OOOJEXMHZZRFIH-UHFFFAOYSA-N
rxn:4:193368:224390,COc1cc(N2CCOCC2=O)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,JAPDODMZJYAAET-UHFFFAOYSA-N
rxn:4:193462:224390,O=C1CCN(Cc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc2Cl)CC1,NXSUWQBAUFLVQQ-UHFFFAOYSA-N
rxn:4:193899:224331,Cc1cc(CN2CCOC(C)C2)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1,VSBLTXQBISKGCJ-UHFFFAOYSA-N
rxn:4:195445:224424,CCCC1CCC(c2ccc(-c3cnc(Cl)c(C(C)=O)c3)cc2)CC1,KUNSXEMBPPVFRN-UHFFFAOYSA-N
rxn:4:201223:224331,COC(=O)C(C#N)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cn1,GCZLLIKLHXYDQT-UHFFFAOYSA-N
rxn:4:205979:222987,Cc1nc(C2CCNCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)cn1,ZMWDPMTYQIQBAH-UHFFFAOYSA-N
rxn:4:205979:223021,COCCNC(=O)c1cccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)c1,WZIURAZZHNKLHK-UHFFFAOYSA-N
rxn:4:205980:222991,OC1CCCN(c2ccc(-c3cnc(-c4cccc(C(F)(F)F)c4)cn3)cc2)C1,JTQOVFUQEXHBPS-UHFFFAOYSA-N
rxn:4:205983:222984,OC1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nn3)cc2)C1,RMVAHYOJGVOPRK-UHFFFAOYSA-N
rxn:4:205990:222770,O=C(NC1CCCC1)c1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc1Cl,WAINBEZAKNZSNR-UHFFFAOYSA-N
rxn:4:205990:222888,FC(F)(F)c1ccc(-c2cnc(-c3ccc(CN4CCNCC4)c(Cl)c3)nc2)cc1,XECKWRRTKGZKPN-UHFFFAOYSA-N
rxn:4:206000:223002,Fc1cc(C2CCNCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,NMTLHVFPTWDVMY-UHFFFAOYSA-N
rxn:4:214608:224424,CCCC1CCC(c2ccc(-c3ccc(C(=O)C(C)(C)n4cncn4)cc3)cc2)CC1,SQHJHKHVGRYELI-UHFFFAOYSA-N
rxn:4:222926:206000,Cc1nc(N2CCCC(O)C2)ncc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,ROLPBWYDADFYOL-UHFFFAOYSA-N
rxn:4:222984:192843,OC1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4F)nc3)cc2)C1,KZXCFMGQRJUAAA-UHFFFAOYSA-N
rxn:4:224331:186620,COc1cc(OC)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1C=C(C)[N+](=O)[O-],LGCUWRFXXBZJFT-UHFFFAOYSA-N
rxn:4:224331:193281,O=C(c1c(F)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1Cl)N1CCOCC1,YXMNRXMGFDSXMB-UHFFFAOYSA-N
rxn:4:224331:193331,FC(F)(F)c1ccc(-c2ccc(-c3ccc(CN4CCOCC4)c(Cl)c3)cn2)cc1,HGADMXUEJHPIME-UHFFFAOYSA-N
rxn:4:224331:193688,Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1C(=O)N1CCC(=O)CC1,LYVQSIOVONCWKN-UHFFFAOYSA-N
rxn:4:224390:183475,CCOC(=O)COc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1[N+](=O)[O-],UOXBWNWVOLANSU-UHFFFAOYSA-N
rxn:4:224691:206000,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1)N1CC2(COC2)C1,MMFXGKYARUHWDD-UHFFFAOYSA-N
rxn:4:184654:224390,CCOC(=O)Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(C#N)cc1C,RNSXUKKQUVXYIE-UHFFFAOYSA-N
rxn:4:185816:224331,COC(=O)Cc1ccc(C#N)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1F,XPUZATGRRCZSKO-UHFFFAOYSA-N
rxn:4:189735:224331,O=C(Cc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1)N1CCC(F)(F)C1,BSIOKVQHIOXRAS-UHFFFAOYSA-N
rxn:4:189958:224013,COc1c(F)cc(C(=O)N2CCOCC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,VJXUEPWFQXYGPF-UHFFFAOYSA-N
rxn:4:192812:225004,O=C1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)CC1,KPCUEEBWZSKOJY-UHFFFAOYSA-N
rxn:4:192816:223000,Fc1cc(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)ccc1C1CCCNC1,XJWAQHORACTEMC-UHFFFAOYSA-N
rxn:4:192817:222976,Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1C(=O)NC1CC1,MPTIYMXBEORXQX-UHFFFAOYSA-N
rxn:4:192841:223000,Fc1cc(-c2cc(Cl)c(-c3ccc(C(F)(F)F)cc3)cn2)ccc1C1CCCNC1,KACOCRGZKWRLNW-UHFFFAOYSA-N
rxn:4:192890:224331,Cc1c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)ccc(C(=O)N(C)C)c1F,VNWGDMDQMGFLNM-UHFFFAOYSA-N
rxn:4:193070:224331,Cc1ccc(C(=O)N2CC(F)C2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,DJDXGRAXBIPHLG-UHFFFAOYSA-N
rxn:4:193119:224331,Cc1cc(C(=O)N2CC(F)(F)C2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,NXLWQHCDVHIAJL-UHFFFAOYSA-N
rxn:4:193456:224331,COc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cnc1C1CCOCC1,MYUMAOXTNWKAEC-UHFFFAOYSA-N
rxn:4:193894:224331,Cc1ccc(CN2CCOC[C@H]2C)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,DCAFGIKHXVJFRQ-GOSISDBHSA-N
rxn:4:196951:224853,CN1CCCC1c1cccc(-c2ccc(C3CCC(C)(C)CC3)cc2)c1,SRXQAABBHLMVFG-UHFFFAOYSA-N
rxn:4:197867:224331,O=C1CC=C(c2c[nH]c3cc(-c4ccc(-c5ccc(C(F)(F)F)cc5)nc4)ccc23)CC1,ZQTKZZKFAXWJOA-UHFFFAOYSA-N
rxn:4:200328:224331,FC(F)(F)c1ccc(-c2ccc(-c3ccc(OCCCN4CCCCC4)nc3)cn2)cc1,HLASXNJUJSXUMO-UHFFFAOYSA-N
rxn:4:205979:222985,Cc1nc(C2CCCNC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)cn1,JXVYPGUPETZISI-UHFFFAOYSA-N
rxn:4:205983:223000,Fc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nn2)ccc1C1CCCNC1,QBQRIFDGGMDNNQ-UHFFFAOYSA-N
rxn:4:205988:222985,Cc1nc(C2CCCNC2)ccc1-c1ncc(-c2cccc(C(F)(F)F)c2)cn1,RXXCEVNARQRGIR-UHFFFAOYSA-N
rxn:4:205990:225088,COc1cc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)ccc1OCCN(C)C,QMQCARJNAYNPBG-UHFFFAOYSA-N
rxn:4:205999:226233,CN(C)CCOc1ccc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)cc1,PDQOKORWRFJAEA-UHFFFAOYSA-N
rxn:4:206000:222773,O=C(NC1CCOCC1)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,CLBCZQVSRUUCPJ-UHFFFAOYSA-N
rxn:4:206000:222930,OC1CCCN(c2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cnc2Cl)C1,PGMHACYQMUGBHJ-UHFFFAOYSA-N
rxn:4:206000:223040,O=C(NC1CC1)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F,QESSKTXFXVVKDT-UHFFFAOYSA-N
rxn:4:223083:192799,Cc1nc(N2CCC(O)C2)ncc1-c1ccc(-c2cccc(C(F)(F)F)c2)cn1,WBTXEHKLFOYMDJ-UHFFFAOYSA-N
rxn:4:223227:206000,CC(NC1CC1)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)s1,STVHHHRQDUMRHU-UHFFFAOYSA-N
rxn:4:224331:192245,N#CC1=C(c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)COC1=O,KUMIKHHIKUQVMO-UHFFFAOYSA-N
rxn:4:224348:193287,O=C(c1ccc(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)c(F)c1F)N1CCOCC1,JHWHYYDENUCGGH-UHFFFAOYSA-N
rxn:4:224390:189831,O=C(Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1)N1CCOCC1,CYGLXVHSUNBUQJ-UHFFFAOYSA-N
rxn:4:224390:197747,CCN1C(=O)CCc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc21,PGDRNVVRYKCTBV-UHFFFAOYSA-N
rxn:4:225683:192799,Cc1nc(C2CCCOC2)ccc1-c1ccc(-c2cccc(C(F)(F)F)c2)cn1,XCTODKSRZSKQQT-UHFFFAOYSA-N
rxn:4:225835:183645,O=C(ON1C(=O)CCC1=O)c1ccc(-c2cnc(-c3ccc(F)cc3)nc2)cc1OCC(F)F,TWSZBCJGYSEKKX-UHFFFAOYSA-N
rxn:4:183483:224331,CCOC(=O)CC(=O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc([N+](=O)[O-])c1,GBCUCFGRHAGXIX-UHFFFAOYSA-N
rxn:4:185749:226623,FC(F)(F)C(Oc1ccnc(-c2cnc(-c3cccnc3)nc2)c1)C(F)(F)F,SEVADROVXADRMR-UHFFFAOYSA-N
rxn:4:185749:226786,FC(F)(F)C(Oc1ccnc(-c2cnc(-c3ccncn3)nc2)c1)C(F)(F)F,KHFRWTPQPMCWJH-UHFFFAOYSA-N
rxn:4:185824:224331,COC(=O)Cc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(C#N)c1F,CTGQKURUXVFKLW-UHFFFAOYSA-N
rxn:4:186932:224390,FC(F)(F)c1ccc(-c2ncc(-c3ccc(CCCN4CCCC4)cc3)cn2)cc1,XOBXKXKGDFZXQS-UHFFFAOYSA-N
rxn:4:191925:224348,CC(=O)c1cc(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)cc([N+](=O)[O-])c1,BKIVVQDWPHNTGV-UHFFFAOYSA-N
rxn:4:192769:223004,O=[N+]([O-])c1cccc(-c2ccc(-c3ccc(C4CCNCC4)c(F)c3)cc2)c1,UPHGFDVAICIMEE-UHFFFAOYSA-N
rxn:4:192817:223001,Fc1ccc(C2CCCNC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,JKVJTDDKHXLBTE-UHFFFAOYSA-N
rxn:4:192841:222985,Cc1nc(C2CCCNC2)ccc1-c1cc(Cl)c(-c2ccc(C(F)(F)F)cc2)cn1,MSZMCHDLPHFNME-UHFFFAOYSA-N
rxn:4:192843:222976,Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)ccc1C(=O)NC1CC1,XAIKQEKGDDQPDY-UHFFFAOYSA-N
rxn:4:192843:222992,OC1CCCCN1c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc1,QBLPXDKWCOGNLR-UHFFFAOYSA-N
rxn:4:192843:223000,Fc1cc(C(F)(F)F)ccc1-c1ccc(-c2ccc(C3CCCNC3)c(F)c2)cn1,ZLBVDVJAGMBJEQ-UHFFFAOYSA-N
rxn:4:192875:224348,Cc1cc(C(=O)N(C)C)cc(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)c1,PXAKLQSRPHXXEL-UHFFFAOYSA-N
rxn:4:193244:224331,O=C(c1cc(F)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1)N1CCOCC1,OQMCPCMETDQRAY-UHFFFAOYSA-N
rxn:4:193482:224331,O=C1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c(F)c2)CC1,OEZRFRAYFBAQSQ-UHFFFAOYSA-N
rxn:4:197263:222872,COc1cc(C(=O)NC2CC2)ccc1-c1cnc2cc(C(F)(F)F)ccc2c1,BVDYLYAEJKXSOM-UHFFFAOYSA-N
rxn:4:205979:222947,OC1CCCN(c2ncc(-c3cnc(-c4ccc(C(F)(F)F)cc4)cn3)c(Cl)n2)C1,DIOWJSIOGSAPML-UHFFFAOYSA-N
rxn:4:205980:222948,OC1CCN(c2ncc(-c3cnc(-c4cccc(C(F)(F)F)c4)cn3)c(Cl)n2)CC1,TXDNPOAICPKTFG-UHFFFAOYSA-N
rxn:4:205980:223000,Fc1cc(-c2cnc(-c3cccc(C(F)(F)F)c3)cn2)ccc1C1CCCNC1,LOGSKOJSEQNBCB-UHFFFAOYSA-N
rxn:4:205980:223008,Fc1ccc(C2CCNCC2)cc1-c1cnc(-c2cccc(C(F)(F)F)c2)cn1,KYPLVLYPQMSAKM-UHFFFAOYSA-N
rxn:4:205999:223002,Fc1cc(C2CCNCC2)ccc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1,ASVCOTMFBBUDNS-UHFFFAOYSA-N
rxn:4:205999:223137,FC(F)(F)c1cccc(-c2ncc(-c3cncc(C4CCCNC4)c3)cn2)c1,VIHDGZZFSNWVPF-UHFFFAOYSA-N
rxn:4:205999:223140,FC(F)(F)c1cccc(-c2ncc(-c3ccnc(C4CCCNC4)c3)cn2)c1,RBSDSAWFOWBGCD-UHFFFAOYSA-N
rxn:4:206000:223071,CCS(=O)(=O)NCc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,YMCCAONWBDJARZ-UHFFFAOYSA-N
rxn:4:206000:224197,CCN1CCN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2F)CC1,CSXNHWDXTBXEAO-UHFFFAOYSA-N
rxn:4:206005:222947,OC1CCCN(c2ncc(-c3cnc(-c4cccc(C(F)(F)F)c4)nc3Cl)c(Cl)n2)C1,QCHQBZSKULVBJS-UHFFFAOYSA-N
rxn:4:222807:206000,O=C(NC1CC1)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc([N+](=O)[O-])c1,HESUSKDZHDVDON-UHFFFAOYSA-N
rxn:4:223140:206000,FC(F)(F)c1ccc(-c2ncc(-c3ccnc(C4CCCNC4)c3)cn2)cc1,YIOBKIVCFVGAMS-UHFFFAOYSA-N
rxn:4:224331:184261,COC(=O)COc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1C#N,GTWNHAXPQREECG-UHFFFAOYSA-N
rxn:4:224331:184346,CCOC(=O)CC(=O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cnc1Cl,JYVFBQKLMJZERD-UHFFFAOYSA-N
rxn:4:224331:193184,O=C(c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1)N1CCOCC1,XGWABGCWFNQTTJ-UHFFFAOYSA-N
rxn:4:224390:184645,CCOC(=O)Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(C)c1C#N,WBIBQAFUWJPSIG-UHFFFAOYSA-N
rxn:4:185735:225860,Cc1nccn1-c1ccc(-c2cc([N+](=O)[O-])ccc2OCC(F)(F)F)c(Cl)c1,KBOHBOWCANTXDT-UHFFFAOYSA-N
rxn:4:185786:224331,CCOC(=O)C(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cn1,NGMQJTWNZGJTEM-UHFFFAOYSA-N
rxn:4:186554:224331,CCN(CC)Cc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(Cl)c1,AFJOCOMMEJDBHD-UHFFFAOYSA-N
rxn:4:187752:224386,CCOC(=O)C(=O)c1c[nH]c2cc(-c3cnc(-c4cccc(C(F)(F)F)c4)nc3)c(C)cc12,MNJJFCWQFLSLFM-UHFFFAOYSA-N
rxn:4:192662:224390,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1)N1CC(F)(F)C1,WKGFMAOOHZNRBA-UHFFFAOYSA-N
rxn:4:192807:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(-c2ccccc2C(F)(F)F)cn1,HYSWOHVFFFWVAD-UHFFFAOYSA-N
rxn:4:192817:223137,FC(F)(F)c1ccc(-c2ccc(-c3cncc(C4CCCNC4)c3)cn2)cc1,IUQNIAFNLYHWJM-UHFFFAOYSA-N
rxn:4:193485:224013,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(F)cc1C(=O)N1CCCC1,CHLIGBWUDBGOMH-UHFFFAOYSA-N
rxn:4:196953:224390,CN1CCC(c2cccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c2)C1,XLVWOSQUQNKCMX-UHFFFAOYSA-N
rxn:4:197553:224331,CC(=O)C1CCc2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cnc21,OIBUWNRRUGUYFO-UHFFFAOYSA-N
rxn:4:203859:223605,CN(C)C1CCN(Cc2ccc(-c3ccc(Oc4ccc(C(F)(F)F)cc4[N+](=O)[O-])cc3)cc2)C1,IPGMKNVFTZKBTH-UHFFFAOYSA-N
rxn:4:205979:222998,Fc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)cc(C2CCCNC2)c1,PYOOCOHKISYRQY-UHFFFAOYSA-N
rxn:4:205990:224285,Fc1cc(OCCN2CCOCC2)ccc1-c1ncc(-c2ccc(C(F)(F)F)cc2)cn1,OQPGCGOVBHHYEG-UHFFFAOYSA-N
rxn:4:205999:222990,OC1CCN(c2ccc(-c3cnc(-c4cccc(C(F)(F)F)c4)nc3)cc2)CC1,MYNRYDAYPVNUSJ-UHFFFAOYSA-N
rxn:4:205999:222994,OC1CCN(c2cccc(-c3cnc(-c4cccc(C(F)(F)F)c4)nc3)c2)CC1,HVWBCLHAJQFHRB-UHFFFAOYSA-N
rxn:4:206000:222998,Fc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C2CCCNC2)c1,HTBVARJVODYLCG-UHFFFAOYSA-N
rxn:4:218549:224846,CCC1CCC(c2ccc(-c3ccc4c(c3)nc3n4CC4CCCN4CC3)cc2)CC1,FTYROPKHDRXSDB-UHFFFAOYSA-N
rxn:4:222389:175867,c1cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)ccc1CCOC1CCCCO1,OEGARFPMWLBBBL-UHFFFAOYSA-N
rxn:4:222985:192799,Cc1nc(C2CCCNC2)ccc1-c1ccc(-c2cccc(C(F)(F)F)c2)cn1,WLFNIKZSJOMFDO-UHFFFAOYSA-N
rxn:4:224331:186308,CN(C)CCOc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F,JRBNKUAYDGRNHV-UHFFFAOYSA-N
rxn:4:224331:197959,FC(F)(F)c1ccc(-c2ccc(-c3ccc4c(c3)CCCC4N3CCOCC3)cn2)cc1,XZONYPPDEKUCJZ-UHFFFAOYSA-N
rxn:4:224331:201347,CN(C)CCOc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cn1,OJZKAUKVIFDRTG-UHFFFAOYSA-N
rxn:4:224331:201580,COC(=O)Cn1nc(-c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)ccc1=O,OLDOOQGRVVAVSZ-UHFFFAOYSA-N
rxn:4:224372:205999,O=C(c1cc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)cc([N+](=O)[O-])c1)N1CCCC1,NXQXFGMLUVLFOB-UHFFFAOYSA-N
rxn:4:224390:186714,COC(=O)C1CN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c(F)c2)C1,ICJVAKQXWZGIRZ-UHFFFAOYSA-N
rxn:4:224390:187738,CCOC(=O)c1cc2cc(OC)c(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2[nH]1,YQZXUVQETCGLQW-UHFFFAOYSA-N
rxn:4:224390:189350,CCC(C)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cnc1C(F)(F)F,QKSGQRJYKXEEEW-UHFFFAOYSA-N
rxn:4:224390:194390,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1)N1CC2CC2C1,OHHULSYHRZBUJV-UHFFFAOYSA-N
rxn:4:224390:194540,CC(=O)Cn1c(C)cc(=O)c2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc21,WSKKGHNAWMICES-UHFFFAOYSA-N
rxn:4:225882:206000,FC(F)(F)c1ccc(-c2ncc(-c3cnc(Cl)c(C4CCOCC4)c3)cn2)cc1,SKYNPNDBOYDGPV-UHFFFAOYSA-N
rxn:4:185754:226623,FC(F)(F)C(Oc1cncc(-c2cnc(-c3cccnc3)nc2)c1)C(F)(F)F,NFSWBBYUMGEBCV-UHFFFAOYSA-N
rxn:4:186326:224331,CCOC(=O)C1CC1c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)nc1,LUEDJYNNLWLJOS-UHFFFAOYSA-N
rxn:4:186659:224331,COc1cc(C(=O)ON2C(=O)CCC2=O)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,JZQSTIKQEMULTQ-UHFFFAOYSA-N
rxn:4:186959:224331,COc1cc(/C=N/S(=O)C(C)(C)C)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,XKDNBAMUTIVUMO-IPPBACCNSA-N
rxn:4:190231:225839,COc1c(Cl)cc(C(=O)N2CCOC(C)C2)cc1-c1cnc(-c2cccc(F)c2)nc1,KOJKSMXKVUUJPE-UHFFFAOYSA-N
rxn:4:190781:225835,CC(C)CCN1C(=O)C(=O)c2cc(-c3cnc(-c4ccc(F)cc4)nc3)ccc21,CGVCUPBGQWPDDP-UHFFFAOYSA-N
rxn:4:191232:224846,CCC1CCC(c2ccc(-c3ccc([Se]C#N)cc3)cc2)CC1,JWOADEYFBGVWCC-UHFFFAOYSA-N
rxn:4:192812:223004,Fc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)ccc1C1CCNCC1,ZCAUDWRODXMPEO-UHFFFAOYSA-N
rxn:4:192816:222982,O[C@@H]1CCN(Cc2ccc(-c3ccc(-c4cccc(C(F)(F)F)c4)nc3)cc2)C1,PFLOTJASDMFSPZ-OAQYLSRUSA-N
rxn:4:192843:222998,Fc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc(C2CCCNC2)c1,JHNCPFSZRIYWHM-UHFFFAOYSA-N
rxn:4:193287:225644,Cc1cccc(-c2ncc(-c3ccc(C(=O)N4CCOCC4)c(F)c3F)cn2)c1,VCGILCFHRNUAIE-UHFFFAOYSA-N
rxn:4:199304:224331,CN1CCc2cc(F)c(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2C1,BYVLDDMNXJULQB-UHFFFAOYSA-N
rxn:4:205813:222983,OC1CCN(Cc2cccc(-c3ccc(-c4ncc(C(F)(F)F)[nH]4)cc3)c2)C1,RBYRIVFDTLGDQX-UHFFFAOYSA-N
rxn:4:205979:224688,O=C1CCN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)cn3)cc2Cl)CC1,ZMLILMHCDBBOFE-UHFFFAOYSA-N
rxn:4:205979:225087,CN(C)CCCOc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)cc1F,VWNQWEQHNQIQPY-UHFFFAOYSA-N
rxn:4:205988:225871,O=C1C=CC(=O)N1c1cccc(-c2ncc(-c3cccc(C(F)(F)F)c3)cn2)c1,WQWFHEAXGDICQB-UHFFFAOYSA-N
rxn:4:205990:225176,FC(F)(F)c1ccc(-c2cnc(-c3ccc(CN4CCOCC4)c(Cl)c3)nc2)cc1,BHNPSIHFPDRMLQ-UHFFFAOYSA-N
rxn:4:205999:222610,CC(C)(C)OC(=O)Nc1cc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)cc([N+](=O)[O-])c1,CPVAYTBTKNHXBD-UHFFFAOYSA-N
rxn:4:205999:225172,Fc1ccc(CN2CCOCC2)cc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1,VSUOGIUCSSSMHW-UHFFFAOYSA-N
rxn:4:206000:223034,CC(C)(C)NC(=O)c1cncc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,YDQMLFZVRRCPHK-UHFFFAOYSA-N
rxn:4:214700:224846,CCC1CCC(c2ccc(-c3cncc(CN4CCN(CC)CC4)c3)cc2)CC1,NFZVZBXMCDLFAG-UHFFFAOYSA-N
rxn:4:222984:194886,OC1CCN(Cc2ccc(-c3ncc(C(F)(F)F)s3)cc2)C1,PNGTUHPGHYLMGC-UHFFFAOYSA-N
rxn:4:224331:192873,Cc1cc(C(=O)N(C)C)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,FPFVYWAPFZYEMJ-UHFFFAOYSA-N
rxn:4:224331:197856,O=C1Oc2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)ccc2CN1C1CCC1,VFVOUENUEBBMEJ-UHFFFAOYSA-N
rxn:4:224390:186716,COC(=O)C1CN(Cc2cc(F)cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c2)C1,UYEDTEHOMYBEEI-UHFFFAOYSA-N
rxn:4:224390:190647,CCOC(=O)c1cc(Cl)nc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc12,WIDJSEKCAFLPES-UHFFFAOYSA-N
rxn:4:224390:193173,FC1CCN(Cc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)co2)CC1,PHVHWPWNKDUUHL-UHFFFAOYSA-N
rxn:4:224390:193480,O=C1CCN(Cc2cc(F)cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c2)CC1,QOABOSVKTOYLGY-UHFFFAOYSA-N
rxn:4:224908:203859,Cc1cccc(Oc2cccc(-c3ccc(CN4CCC(N(C)C)C4)cc3)c2)c1,PCHWOYQCBVXLIZ-UHFFFAOYSA-N
rxn:4:225835:188678,COc1cc(C(F)(F)F)c([N+](=O)[O-])cc1-c1cnc(-c2ccc(F)cc2)nc1,GKRRETADMLVMTF-UHFFFAOYSA-N
rxn:4:227665:196953,Cc1cc(-c2cccc(C3CCN(C)C3)c2)ccc1C(F)(F)F,SCBCKHBWFXWBES-UHFFFAOYSA-N
rxn:4:184310:226623,O=[N+]([O-])c1ccc(OC(C(F)(F)F)C(F)(F)F)c(-c2cnc(-c3cccnc3)nc2)c1,OSQFMQURDIBIKA-UHFFFAOYSA-N
rxn:4:184401:224390,COC(=O)Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(C#N)c1C(F)F,SYAAYJUSNUFQEW-UHFFFAOYSA-N
rxn:4:184855:224331,Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1OCCCN(C)C,DLZAUFWQCVGQMR-UHFFFAOYSA-N
rxn:4:185749:223139,FC(F)(F)C(Oc1ccnc(-c2ccc(C3CCNCC3)nc2)c1)C(F)(F)F,GZJUXTCJSCLQMW-UHFFFAOYSA-N
rxn:4:185749:223280,FC(F)(F)C(Oc1ccnc(-c2cnc(C3CCNC3)nc2)c1)C(F)(F)F,MPKKNVJYEBYJKL-UHFFFAOYSA-N
rxn:4:185749:224747,COc1ccc(-c2ncc(-c3cc(OC(C(F)(F)F)C(F)(F)F)ccn3)c(Cl)n2)cc1,BEWDGYBZCQOOPW-UHFFFAOYSA-N
rxn:4:185749:225964,FC(F)(F)C(Oc1ccnc(-c2cnc(-c3cncnc3)c(Cl)c2)c1)C(F)(F)F,NBUIEXNUJWKSRV-UHFFFAOYSA-N
rxn:4:185754:226632,Cc1nc(-n2ccnc2)ccc1-c1cncc(OC(C(F)(F)F)C(F)(F)F)c1,BXPGSPCUGBUJLC-UHFFFAOYSA-N
rxn:4:190203:223407,CN(Cc1ccc(-c2cnc3cc[nH]c3c2)c(F)c1)C1CCOCC1,SWGYQKONHQHCRS-UHFFFAOYSA-N
rxn:4:190268:224390,CC1CCCN(C(=O)Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c(F)c2)C1,MLUSAUFEUMRZGH-UHFFFAOYSA-N
rxn:4:190863:225839,COc1cc(C=C(C)[N+](=O)[O-])c2c(c1-c1cnc(-c3cccc(F)c3)nc1)CCCO2,JSWQQZSTHDJXOW-UHFFFAOYSA-N
rxn:4:192812:223001,Fc1ccc(C2CCCNC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)cn1,RZNQUUUVMFIOHC-UHFFFAOYSA-N
rxn:4:192843:223062,Fc1cc(C2CCNCC2)ncc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,WUIYMFNPAXEDPW-UHFFFAOYSA-N
rxn:4:193438:224331,CC(=O)N1CCC(c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)C1,HCLLGIIPPJQXQX-UHFFFAOYSA-N
rxn:4:203242:223002,Fc1cc(C2CCNCC2)ccc1-c1cnc(-c2ccc(OC(F)(F)F)cc2)cn1,OKOBKIWSSPENJE-UHFFFAOYSA-N
rxn:4:205979:222968,CC(C)CNC(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)cc1,QCJLORSYYZTEFZ-UHFFFAOYSA-N
rxn:4:205983:224937,CCOC(=O)C1(c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nn3)cc2)CC1,YGBRTKRWDQRLHC-UHFFFAOYSA-N
rxn:4:205990:226679,Fc1cc(N2CCCC2)ncc1-c1ncc(-c2ccc(C(F)(F)F)cc2)cn1,QIUGTDJAKIGSLI-UHFFFAOYSA-N
rxn:4:205999:222998,Fc1cc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)cc(C2CCCNC2)c1,PFSVGXCKJIVFQA-UHFFFAOYSA-N
rxn:4:206000:222394,O=C(N[C@H]1CC[C@H](O)CC1)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,WJCRXWVFBVHZRV-MEMLXQNLSA-N
rxn:4:206000:223008,Fc1ccc(C2CCNCC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,YZBSLTFLMOPSJO-UHFFFAOYSA-N
rxn:4:222709:206000,CC(C)(C)NC(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc([N+](=O)[O-])c1,NLPVDICVEKKTLT-UHFFFAOYSA-N
rxn:4:224008:205999,O=C(c1cc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)cc([N+](=O)[O-])c1)N1CCOCC1,IXPFAFFTPFFXQV-UHFFFAOYSA-N
rxn:4:224331:186693,COc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1C(=O)N(C)C1CC1,WAFZJTCPJFDGPC-UHFFFAOYSA-N
rxn:4:224331:201673,N#CCC(=O)C1CCCN(c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2F)C1=O,HEWOHYOBQXPEJR-UHFFFAOYSA-N
rxn:4:224390:190115,FC1(F)CCN(CCc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CC1,SVYPUNSUGSQLAS-UHFFFAOYSA-N
rxn:4:225648:185749,Cc1ccc(-c2ncc(-c3cc(OC(C(F)(F)F)C(F)(F)F)ccn3)cn2)cc1,LWIWCKQUILWPQY-UHFFFAOYSA-N
rxn:4:225709:205990,CN(C)CCCOc1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cn1,IQKDROQJTMKCLV-UHFFFAOYSA-N
rxn:4:226623:182109,c1cncc(-c2ncc(-c3ccc(C4CCC5(CC4)OCCO5)cc3)cn2)c1,YHQQPCQPUOFXBF-UHFFFAOYSA-N
rxn:4:226623:186879,O=[N+]([O-])c1cc(OCC2CCOCC2)cc(-c2cnc(-c3cccnc3)nc2)c1,GVBIEDDIDYTYRH-UHFFFAOYSA-N
rxn:4:226736:196953,CN1CCC(c2cccc(-c3ccc(C(F)(F)F)cc3C#N)c2)C1,PIBOGUYKBPYNOW-UHFFFAOYSA-N
rxn:4:228383:190203,Cc1cc(-c2ccc(CN(C)C3CCOCC3)cc2F)cnc1C(F)F,JLXFDKJCOGFTCJ-UHFFFAOYSA-N
rxn:4:184956:225837,Fc1cc(-c2cnc(-c3ccc(Cl)cc3)nc2)ccc1OCCCN1CCOCC1,AHWRQEZGDUMYNL-UHFFFAOYSA-N
rxn:4:185737:226632,Cc1nc(-n2ccnc2)ccc1-c1cc([N+](=O)[O-])cc(F)c1OCC(F)F,QKUMGLAYXTUHEY-UHFFFAOYSA-N
rxn:4:185754:225838,FC(F)(F)C(Oc1cncc(-c2cnc(-c3ccccc3Cl)nc2)c1)C(F)(F)F,IIBRLCZYDKCNPG-UHFFFAOYSA-N
rxn:4:185754:225850,FC(F)(F)C(Oc1cncc(-c2cnc(-c3cccnc3)c(Cl)c2)c1)C(F)(F)F,DKAUKQMVZASDKP-UHFFFAOYSA-N
rxn:4:186753:224331,COc1cc(CN(C)C2CC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,QZQIKQAVJXZTTG-UHFFFAOYSA-N
rxn:4:187035:224331,Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1OCCN1CCCC1,PEDRMADCOLZMEW-UHFFFAOYSA-N
rxn:4:189524:224331,COC1CN(Cc2cccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c2)C1,XEHVIAKACVYTHY-UHFFFAOYSA-N
rxn:4:190203:226793,CN(Cc1ccc(-c2cnn(-c3ccc(F)cn3)c2)c(F)c1)C1CCOCC1,JZJNGZVHOCSRPS-UHFFFAOYSA-N
rxn:4:192412:224331,CN(C)C(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1F,LBVPNGNGIWTUHX-UHFFFAOYSA-N
rxn:4:192799:226842,O=C(c1cncc(-c2ccc(-c3cccc(C(F)(F)F)c3)cn2)c1)C(F)(F)F,MJNLUHZWYBEBCO-UHFFFAOYSA-N
rxn:4:192812:222974,CC(C)(C)NC(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)cc1,HXUUOJHKBBATTN-UHFFFAOYSA-N
rxn:4:192817:224755,O=C(c1ccc(F)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1)N1CCOCC1,WTNNWNQNGVSCPH-UHFFFAOYSA-N
rxn:4:192841:222983,OC1CCN(Cc2cccc(-c3cc(Cl)c(-c4ccc(C(F)(F)F)cc4)cn3)c2)C1,MNLDUBAUORHTPY-UHFFFAOYSA-N
rxn:4:193483:224390,Cc1cc(C(=O)N2CCCC2)c(F)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,NJHCQOVWHXJYAU-UHFFFAOYSA-N
rxn:4:193604:224390,O=S1(=O)CCN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c(F)c2)CC1,DCPHGGHJRCCPSX-UHFFFAOYSA-N
rxn:4:197746:224331,CC(=O)N1CCc2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)ccc2C1,PYIMHSCZWFAFMN-UHFFFAOYSA-N
rxn:4:205349:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(Cn4ccnc4)o3)cc2)CC1,VWAJLQOSGQNLMY-MXVIHJGJSA-N
rxn:4:205979:223003,FC(F)(F)c1ccc(-c2cnc(-c3ccc(Cl)c(C4CCNCC4)c3)cn2)cc1,LKRPLNUACAFFHR-UHFFFAOYSA-N
rxn:4:205979:223004,Fc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)ccc1C1CCNCC1,CPRYFQOSVVXCSI-UHFFFAOYSA-N
rxn:4:205990:224481,FC(F)(F)c1ccc(-c2cnc(-c3ccc(OCCCN4CCCC4)cc3)nc2)cc1,QRNNXSPTAGIWNT-UHFFFAOYSA-N
rxn:4:206000:222847,N#Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C2CCCNC2)c1,VWRSLHFLLKKOAS-UHFFFAOYSA-N
rxn:4:206000:223170,FC(F)(F)c1ccc(-c2ncc(-c3cnc(C4CCCNC4)nc3)cn2)cc1,YNHHTNAWVSBEKX-UHFFFAOYSA-N
rxn:4:206006:222995,OC1CCCN(c2cccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)c2)C1,GQGWRUMWIAIWSK-UHFFFAOYSA-N
rxn:4:217324:224846,CCC1CCC(c2ccc(-c3cnc4[nH]cc([N+](=O)[O-])c4c3)cc2)CC1,NGIVETCEFGCPEY-UHFFFAOYSA-N
rxn:4:222396:192799,O=C(NC1CCC(O)CC1)c1ccc(-c2ccc(-c3cccc(C(F)(F)F)c3)cn2)cc1,AZIWFKBKPYHCIB-UHFFFAOYSA-N
rxn:4:222872:205999,COc1cc(C(=O)NC2CC2)ccc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1,WKBORZGGWSUMKK-UHFFFAOYSA-N
rxn:4:222984:197228,OC1CCN(Cc2ccc(-c3ccc4cc(C(F)F)cnc4c3)cc2)C1,NOIDVJAFGDIYEE-UHFFFAOYSA-N
rxn:4:224331:193588,COc1cc(N2CCCCC2=O)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,IQHXNRHUWGKEBA-UHFFFAOYSA-N
rxn:4:224331:202874,N#CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc([N+](=O)[O-])c1,OFLBNERCUXYYBZ-UHFFFAOYSA-N
rxn:4:224348:196880,Cc1cc(N2C(=O)CCC2=O)ccc1-c1ccc(-c2cccc(C(F)(F)F)c2)nc1,APVDGIGMOACNIH-UHFFFAOYSA-N
rxn:4:224390:193566,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1S(=O)(=O)N1CCCC1,ANCOBCVGSYYKRT-UHFFFAOYSA-N
rxn:4:224764:205990,O=C(c1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)c(F)c1)N1CCOCC1,SSKHNCUHWHHBFD-UHFFFAOYSA-N
rxn:4:185707:225852,CCOC(=O)c1noc(-c2cnc(C3CCCCC3)nc2Cl)c1OC,UWLNYZLFLFJEJS-UHFFFAOYSA-N
rxn:4:185749:222959,Cc1cc(-c2cc(OC(C(F)(F)F)C(F)(F)F)ccn2)ccc1C1CCNCC1,DKYCBOBCWIBKRO-UHFFFAOYSA-N
rxn:4:185749:225650,Cc1ccccc1-c1ncc(-c2cc(OC(C(F)(F)F)C(F)(F)F)ccn2)cn1,RHZZFBMVCCVLAT-UHFFFAOYSA-N
rxn:4:185749:226620,Cc1ccn(-c2cc(-c3cc(OC(C(F)(F)F)C(F)(F)F)ccn3)ccn2)n1,VHSXTNYWPJQUGS-UHFFFAOYSA-N
rxn:4:185962:224390,CCOC(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc([N+](=O)[O-])c1,JUCRHFCRCOXTTQ-UHFFFAOYSA-N
rxn:4:186879:225839,O=[N+]([O-])c1cc(OCC2CCOCC2)cc(-c2cnc(-c3cccc(F)c3)nc2)c1,VDFVZFALJLQCDE-UHFFFAOYSA-N
rxn:4:189911:224390,Fc1cc(CCN2CCOCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,BHTZQGGGQWMQFZ-UHFFFAOYSA-N
rxn:4:192843:227522,COC(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c(C)n1,UWDOKARPNNPWEE-UHFFFAOYSA-N
rxn:4:193483:224013,Cc1cc(C(=O)N2CCCC2)c(F)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,URFOHSQRVWTTFY-UHFFFAOYSA-N
rxn:4:193619:224013,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(F)cc1C(=O)N1CCOCC1,HNUYVKMTTLQIPA-UHFFFAOYSA-N
rxn:4:195859:223062,Fc1cc(C2CCNCC2)ncc1-c1cc(C2CC2(F)F)ccn1,RLUKFUZREMPBEY-UHFFFAOYSA-N
rxn:4:201354:224846,CCC1CCC(c2ccc(-c3cccc(OCCn4ccnc4)c3)cc2)CC1,HRIPYDICWRYNPP-UHFFFAOYSA-N
rxn:4:203242:225088,COc1cc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)ccc1OCCN(C)C,FGQRMFFRKYEJQH-UHFFFAOYSA-N
rxn:4:205603:224846,CCC1CCC(c2ccc(-c3cncc(CN(C)C)c3)cc2)CC1,FIXTYLJVTASDCB-UHFFFAOYSA-N
rxn:4:205979:222992,OC1CCCCN1c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)cc1,SYPNIZHBKNJQPO-UHFFFAOYSA-N
rxn:4:205979:225080,COC(=O)C1CCc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)cn3)ccc2O1,HGRNUNIONYGQGC-UHFFFAOYSA-N
rxn:4:205979:225088,COc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)ccc1OCCN(C)C,KPIANRIKYQPLGJ-UHFFFAOYSA-N
rxn:4:206000:226134,Cc1c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C#N)cc1C1CC1,OFYRFNXGEAYNKI-UHFFFAOYSA-N
rxn:4:207109:225088,COc1cc(-c2cnc(OC(F)(F)F)c3cc[nH]c23)ccc1OCCN(C)C,QQTOSUKUEGVTNJ-UHFFFAOYSA-N
rxn:4:208246:224846,CCC1CCC(c2ccc(-c3cc([N+](=O)[O-])c(F)c[n+]3[O-])cc2)CC1,PSDOMXIEMSYGMK-UHFFFAOYSA-N
rxn:4:223062:188166,O=[N+]([O-])c1cc(F)c(OC(F)F)c(-c2cnc(C3CCNCC3)cc2F)c1,BPXISEABPFQQFQ-UHFFFAOYSA-N
rxn:4:224331:187738,CCOC(=O)c1cc2cc(OC)c(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2[nH]1,YBFXTYVUDVGTSU-UHFFFAOYSA-N
rxn:4:224331:193345,Fc1cc(CN2CCOCC2)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1,LRVGJSLLLSFPLV-UHFFFAOYSA-N
rxn:4:224390:188901,COc1c(C(C)=O)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1[N+](=O)[O-],RVRHBIBGLAXLLY-UHFFFAOYSA-N
rxn:4:224390:197018,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(N2CCOCC2)c1,KZDRTFWUOVDIRJ-UHFFFAOYSA-N
rxn:4:224762:192843,O=C(c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc1F)N1CCOCC1,YBAINXQCDCUDHV-UHFFFAOYSA-N
rxn:4:224772:192843,O=C(c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c(Cl)c1)N1CCOCC1,BLTOPUXEUISQLH-UHFFFAOYSA-N
rxn:4:225004:192843,O=C1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4F)nc3)cc2)CC1,PTQXERFEBZAOEY-UHFFFAOYSA-N
rxn:4:225262:205999,COc1cc(C(=O)N(C)OC)ccc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1,RGGWRLDBKQRUAB-UHFFFAOYSA-N
rxn:4:225900:192843,CN(C)Cc1ccc([N+](=O)[O-])cc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,JSFHORGVAWJZPC-UHFFFAOYSA-N
rxn:4:227470:192843,CCCOc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c(C)n1,FSZIFAJFKDKFPM-UHFFFAOYSA-N
rxn:4:227644:185749,FC(F)(F)C(Oc1ccnc(-c2ccc(-c3cscn3)nc2)c1)C(F)(F)F,SEXVHUTZZUNMQT-UHFFFAOYSA-N
rxn:4:185735:226629,Cc1nccn1-c1ccc(-c2cc([N+](=O)[O-])ccc2OCC(F)(F)F)cn1,KYAROZAUMNQKRF-UHFFFAOYSA-N
rxn:4:189202:222976,Cc1cc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)ccc1C(=O)NC1CC1,UJCGCYYRWYSFEN-UHFFFAOYSA-N
rxn:4:189648:224390,FC(F)(F)c1ccc(-c2ncc(-c3ccc(OCC4CCCOC4)nc3)cn2)cc1,GNGJXRXTOBVSAC-UHFFFAOYSA-N
rxn:4:192812:222971,CC(C)(C)C(=O)Nc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)cc1,FQXZWWJQEXYGPI-UHFFFAOYSA-N
rxn:4:192817:223062,Fc1cc(C2CCNCC2)ncc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,ZSIPVXNWQXLOSY-UHFFFAOYSA-N
rxn:4:192817:223170,FC(F)(F)c1ccc(-c2ccc(-c3cnc(C4CCCNC4)nc3)cn2)cc1,YMTURIOZOUNQGG-UHFFFAOYSA-N
rxn:4:192843:222398,Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)ccc1NC(=O)NC1CC1,DUSKLIKFBWQGOP-UHFFFAOYSA-N
rxn:4:192843:222855,COc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc(C2CCCNC2)c1,KOAZATBSPTUSIY-UHFFFAOYSA-N
rxn:4:192843:223064,Fc1cc(C(F)(F)F)ccc1-c1ccc(-c2ccc(C3CCNCC3)nc2F)cn1,BKUGYHIBLPCMMN-UHFFFAOYSA-N
rxn:4:192843:223142,Fc1cc(C(F)(F)F)ccc1-c1ccc(-c2ccc(C3CCCNC3)nc2)cn1,SLIHVRGNWYXZFO-UHFFFAOYSA-N
rxn:4:192843:225156,O=C(c1ccc(F)c(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c1)N1CCCC1,MLCXVKUDOSXMAY-UHFFFAOYSA-N
rxn:4:192843:225825,CN1CCN(c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4F)nc3)cn2)CC1,NBJZXLPPFAZRRL-UHFFFAOYSA-N
rxn:4:193471:224390,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F)N1CCCCC1,VPCPLKSETNYFPW-UHFFFAOYSA-N
rxn:4:195034:223062,Fc1cc(C2CCNCC2)ncc1-c1ccc(N=C=S)cc1,PTNIBMDKBFNFKD-UHFFFAOYSA-N
rxn:4:197867:224390,O=C1CC=C(c2c[nH]c3cc(-c4cnc(-c5ccc(C(F)(F)F)cc5)nc4)ccc23)CC1,XSHDDEGIURTPBB-UHFFFAOYSA-N
rxn:4:201278:224331,COC(=O)CCc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cn1,ZMFNWEVJOQMLSQ-UHFFFAOYSA-N
rxn:4:201344:224331,CN(C)CCOc1ccnc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1,QYGIFQODHGGUIU-UHFFFAOYSA-N
rxn:4:205980:225088,COc1cc(-c2cnc(-c3cccc(C(F)(F)F)c3)cn2)ccc1OCCN(C)C,FGIWYLIMZLKMLW-UHFFFAOYSA-N
rxn:4:205999:223142,FC(F)(F)c1cccc(-c2ncc(-c3ccc(C4CCCNC4)nc3)cn2)c1,IQCOQYJHGGWEOA-UHFFFAOYSA-N
rxn:4:206000:222846,N#Cc1ccc(C2CCCNC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,FDMANTRTJSOPHZ-UHFFFAOYSA-N
rxn:4:206000:225709,CN(C)CCCOc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cn1,ODGCUDCAPCYODJ-UHFFFAOYSA-N
rxn:4:209963:225088,COc1cc(-c2cc([N+](=O)[O-])cc3cc[nH]c23)ccc1OCCN(C)C,MJRQGJGIVNMCCC-UHFFFAOYSA-N
rxn:4:222876:192843,CC(C)(C)NC(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc1F,KZYBELXYYJGXQG-UHFFFAOYSA-N
rxn:4:222885:192843,O=C(NC1CCOC1)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc1,MJUBZEDNDQUUHT-UHFFFAOYSA-N
rxn:4:223062:197463,COc1nc2ccc(-c3cnc(C4CCNCC4)cc3F)cc2c(Cl)c1F,CEHFURYZHGLBGW-UHFFFAOYSA-N
rxn:4:223194:192843,CCCNCc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc1,KBKAKORBPLSGKS-UHFFFAOYSA-N
rxn:4:224670:192843,CN1CCN(Cc2ccc(F)c(-c3ccc(-c4ccc(C(F)(F)F)cc4F)nc3)c2)CC1,PAGVNTKBEVAHDU-UHFFFAOYSA-N
rxn:4:224846:202978,CCC1CCC(c2ccc(-c3cnc(C=C[CH+]C(=O)[O-])nc3)cc2)CC1,MJNQEAWKLYZEGH-UHFFFAOYSA-N
rxn:4:185753:225855,FC(F)(F)C(Oc1ccncc1-c1cnc(-c2cccc(Cl)c2)nc1)C(F)(F)F,QXMFGODCOBXLTO-UHFFFAOYSA-N
rxn:4:185754:225836,Fc1ccccc1-c1ncc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)cn1,IJHZWXPGQIDGBF-UHFFFAOYSA-N
rxn:4:185754:225837,FC(F)(F)C(Oc1cncc(-c2cnc(-c3ccc(Cl)cc3)nc2)c1)C(F)(F)F,FJHFUBKQRQBLGP-UHFFFAOYSA-N
rxn:4:185754:226618,FC(F)(F)C(Oc1cncc(-c2cnc(-c3ccccn3)nc2)c1)C(F)(F)F,YOBLOTUEWHBLLU-UHFFFAOYSA-N
rxn:4:186710:224331,COC(=O)C1CN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2Cl)C1,FJVLZYTYTKUWQZ-UHFFFAOYSA-N
rxn:4:186714:224013,COC(=O)C1CN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)c(F)c2)C1,CEBDPJNHNSLSIA-UHFFFAOYSA-N
rxn:4:191260:223062,C#Cc1cc(-c2cnc(C3CCNCC3)cc2F)cc(C#C)n1,NFWBRJNSJZUZRX-UHFFFAOYSA-N
rxn:4:192792:222985,Cc1nc(C2CCCNC2)ccc1-c1cc(-c2ccc(C(F)(F)F)cc2)ccn1,KNPOSYWUBXDDDR-UHFFFAOYSA-N
rxn:4:192841:222991,OC1CCCN(c2ccc(-c3cc(Cl)c(-c4ccc(C(F)(F)F)cc4)cn3)cc2)C1,KWDPBMNJUDULGU-UHFFFAOYSA-N
rxn:4:192843:222987,Cc1nc(C2CCNCC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,JMBJVBFFKSTBGG-UHFFFAOYSA-N
rxn:4:192843:223130,OC1CN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4F)nc3)cc2)C1,MWNBFVJSKFHVAB-UHFFFAOYSA-N
rxn:4:192843:227286,CN(C)C(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc1,KMUZDESKDAFZHH-UHFFFAOYSA-N
rxn:4:193434:224013,Cc1cc(C(=O)N2CCCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,FYMFIOKXMRPQOP-UHFFFAOYSA-N
rxn:4:193449:224013,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)ccc1C(=O)N1CCCC1,AGBKLSTWARSECM-UHFFFAOYSA-N
rxn:4:194420:224331,O=C(c1cccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1)N1CC2CC1CO2,DMIWZPPLRDNEBK-UHFFFAOYSA-N
rxn:4:205600:224848,CC[C@H]1CC[C@H](c2ccc(-c3cc(CN(C)C)ccn3)cc2)CC1,NGRXCHHPTWEZNY-UAPYVXQJSA-N
rxn:4:205988:223005,FC(F)(F)c1cccc(-c2cnc(-c3ccc(C4CCNCC4)c(Cl)c3)nc2)c1,FOYKDHIXTRZOGE-UHFFFAOYSA-N
rxn:4:205990:223040,O=C(NC1CC1)c1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc1F,JEJCHSZULHCGAV-UHFFFAOYSA-N
rxn:4:206006:225105,CCN(CC)C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1F,SPKXYEVZYSUNGY-UHFFFAOYSA-N
rxn:4:222807:192843,O=C(NC1CC1)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc([N+](=O)[O-])c1,MIFBTPBIUJPUQF-UHFFFAOYSA-N
rxn:4:222857:192799,COc1cc(-c2ccc(-c3cccc(C(F)(F)F)c3)cn2)cc(C2CCNCC2)c1,HNXGGWKXLNDXCH-UHFFFAOYSA-N
rxn:4:223062:195068,Fc1cc(-c2cnc(C3CCNCC3)cc2F)ccc1N=C=S,BZAPPLRCVUBNRA-UHFFFAOYSA-N
rxn:4:223062:195844,Fc1cc(C2CCNCC2)ncc1-c1nc(C2CC(F)(F)C2)cs1,WLMYWNLZMWFHLN-UHFFFAOYSA-N
rxn:4:224331:186272,CN(C)C(=O)COc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F,MBBVTQBJMCWHLW-UHFFFAOYSA-N
rxn:4:224331:191772,COc1cc(Cl)c([N+](=O)[O-])cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,KQUMWYSLOXLMNS-UHFFFAOYSA-N
rxn:4:224759:192843,O=C(c1cc(F)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c1)N1CCOCC1,ILBJEWQSRYIVLJ-UHFFFAOYSA-N
rxn:4:226471:192843,CN(C)CCOc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cn1,OOLBOKXNXPKPDQ-UHFFFAOYSA-N
rxn:4:184750:224331,CN(C)CCCC(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,KHICHFNFGLMKQU-UHFFFAOYSA-N
rxn:4:185754:225860,Cc1nccn1-c1ccc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)c(Cl)c1,HYSATLOODJALLT-UHFFFAOYSA-N
rxn:4:189202:223062,Fc1cc(C2CCNCC2)ncc1-c1ccc(-c2ccc(OC(F)(F)F)cc2)nc1,OAVGZCAVJHMHGI-UHFFFAOYSA-N
rxn:4:189806:222689,O=C(Nc1ccc(Cl)cn1)c1ccc(-c2cccc(CC(=O)N3CCOCC3)c2)cc1,ZDGGIMIRSGOOQI-UHFFFAOYSA-N
rxn:4:191238:223062,N#CSc1ccc(-c2cnc(C3CCNCC3)cc2F)cc1F,CVSUBZMSWCWGJI-UHFFFAOYSA-N
rxn:4:192812:222991,OC1CCCN(c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)C1,NFYXQHWCOCVEFZ-UHFFFAOYSA-N
rxn:4:192817:222932,COCCNS(=O)(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,JXFFRUBSAVUYRN-UHFFFAOYSA-N
rxn:4:192843:222847,N#Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc(C2CCCNC2)c1,KTHBTRCKYPWQID-UHFFFAOYSA-N
rxn:4:192843:222872,COc1cc(C(=O)NC2CC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,JEUFXKYHMORORR-UHFFFAOYSA-N
rxn:4:192843:222982,O[C@@H]1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4F)nc3)cc2)C1,KZXCFMGQRJUAAA-LJQANCHMSA-N
rxn:4:192843:223169,Fc1cc(C(F)(F)F)ccc1-c1ccc(-c2cnc(C3CCNCC3)nc2)cn1,ZPPTXJJYMZYVPQ-UHFFFAOYSA-N
rxn:4:194075:222984,O=C(c1c[nH]c2cc(-c3ccc(CN4CCC(O)C4)cc3)ccc12)C(F)(F)F,OVBDSIAOASFAPJ-UHFFFAOYSA-N
rxn:4:206000:222990,OC1CCN(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CC1,IMQZNGCSJNDZBZ-UHFFFAOYSA-N
rxn:4:206000:224008,O=C(c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc([N+](=O)[O-])c1)N1CCOCC1,WKAKFCNBEOSINF-UHFFFAOYSA-N
rxn:4:206000:225228,CN1CCN(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c(F)c2)CC1,UZCXJQVZWDWYFP-UHFFFAOYSA-N
rxn:4:206006:224686,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(F)c1)N1CCCCC1,YNOJVXHVVQIMJW-UHFFFAOYSA-N
rxn:4:209169:223954,O=C1CCN(CCOc2ccc(-c3cnc(-c4ccc(F)cc4)nc3)cc2F)CC1,UPIMXXFMWXBHJC-UHFFFAOYSA-N
rxn:4:218426:224846,CCC1CCC(c2ccc(-c3cn4ncnc4c(F)c3C)cc2)CC1,ORNLKVQZAXMTKU-UHFFFAOYSA-N
rxn:4:222633:192843,O=C(NCCN1CCCC1)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc1,YYOIIBACTKQJAN-UHFFFAOYSA-N
rxn:4:222913:192843,O=S(=O)(NCc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc1)C1CC1,UJBCXUAKARAODD-UHFFFAOYSA-N
rxn:4:222958:206000,Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1C1CCNCC1,DDEZFPNOMPKCPU-UHFFFAOYSA-N
rxn:4:223056:192843,OC1CCN(c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4F)nc3)cn2)CC1,RXXHRNDYVNNCKL-UHFFFAOYSA-N
rxn:4:224331:189252,CCN(C)Cc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1,VXGAITXLGMVEEG-UHFFFAOYSA-N
rxn:4:224424:196953,CCCC1CCC(c2ccc(-c3cccc(C4CCN(C)C4)c3)cc2)CC1,URMNSHFXJHCSRU-UHFFFAOYSA-N
rxn:4:225835:193471,O=C(c1ccc(-c2cnc(-c3ccc(F)cc3)nc2)cc1F)N1CCCCC1,IHSZFXIWJUVOOV-UHFFFAOYSA-N
rxn:4:185737:225843,Cc1cn(-c2ccc(-c3cc([N+](=O)[O-])cc(F)c3OCC(F)F)c(F)c2)cn1,LZXJPYDLSOKYGM-UHFFFAOYSA-N
rxn:4:185754:225855,FC(F)(F)C(Oc1cncc(-c2cnc(-c3cccc(Cl)c3)nc2)c1)C(F)(F)F,RAVOLIZHKVVVLQ-UHFFFAOYSA-N
rxn:4:185754:226624,FC(F)(F)C(Oc1cncc(-c2cnc(-c3ccncc3)nc2)c1)C(F)(F)F,HABJONDBCHUWMK-UHFFFAOYSA-N
rxn:4:185754:226630,Cn1cc(-c2cncc(-c3cncc(OC(C(F)(F)F)C(F)(F)F)c3)c2)cn1,ZVEHDJVTXFHJHK-UHFFFAOYSA-N
rxn:4:188752:224390,CS(=O)(=O)CC(=O)c1cncc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,RNNAVJHPXDJKNJ-UHFFFAOYSA-N
rxn:4:189202:222935,CN(C)S(=O)(=O)NCc1ccc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)cc1,JIYRNDIWPPCLPA-UHFFFAOYSA-N
rxn:4:189846:224386,O=C(CN1C(=O)CCCC1=O)c1ccc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)cc1,OIRKKURESBJFPZ-UHFFFAOYSA-N
rxn:4:192764:222984,O=[N+]([O-])c1ccc(-c2ccc(-c3ccc(CN4CCC(O)C4)cc3)cc2)cc1,WHWLXUKSJVDSPV-UHFFFAOYSA-N
rxn:4:192812:222976,Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)ccc1C(=O)NC1CC1,BSORNYHNCRLXQF-UHFFFAOYSA-N
rxn:4:192843:224764,O=C(c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c(F)c1)N1CCOCC1,WNWMLMPIGHYMON-UHFFFAOYSA-N
rxn:4:192843:225155,O=C(c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc1)N1CCOCC1,SVIBOBLUJXVMOX-UHFFFAOYSA-N
rxn:4:192843:226155,CC(=O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc(C2CC2)c1,BPZNKPYXIQUVJX-UHFFFAOYSA-N
rxn:4:192876:223040,COc1cc(-c2ccc(C(=O)NC3CC3)c(F)c2)cnc1C1CCC1,POEOYMCGYNKRHY-UHFFFAOYSA-N
rxn:4:193283:224331,O=C(c1c(F)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F)N1CCOCC1,QOSUHXNURIOPRQ-UHFFFAOYSA-N
rxn:4:195820:223062,Fc1cc(C2CCNCC2)ncc1-c1cnc(Cl)c(C2CC2)c1F,LZJAIRLXYSORTE-UHFFFAOYSA-N
rxn:4:205988:223142,FC(F)(F)c1cccc(-c2cnc(-c3ccc(C4CCCNC4)nc3)nc2)c1,IPSLYKMWARAOBB-UHFFFAOYSA-N
rxn:4:206000:222908,CC(C)(C)OC(=O)Nc1cncc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,VYFAADPKHGNTIO-UHFFFAOYSA-N
rxn:4:207548:225088,COc1cc(-c2cccc(C=Cc3nc4ccccc4[nH]3)c2)ccc1OCCN(C)C,KKEDUMBCTNSZDF-UHFFFAOYSA-N
rxn:4:209806:224259,CN1CCOC(c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cn2)C1,VIZTUDIFSNRQEL-UHFFFAOYSA-N
rxn:4:222857:192843,COc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc(C2CCNCC2)c1,RYZCZKBMAHWEAO-UHFFFAOYSA-N
rxn:4:222890:205999,COc1cc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)cc(C2CCCNC2)n1,PLCVYWPZBOQBPL-UHFFFAOYSA-N
rxn:4:223040:210665,CC(C)c1cc2c(F)c(-c3ccc(C(=O)NC4CC4)c(F)c3)cnc2[nH]1,GGOAITKTAMFARQ-UHFFFAOYSA-N
rxn:4:223062:191240,N#CSc1ccc(-c2cnc(C3CCNCC3)cc2F)c(F)c1,WZWCAOMTYAKALO-UHFFFAOYSA-N
rxn:4:223147:192799,FC(F)(F)c1cccc(-c2ccc(-c3ccc(C4CNCCO4)cc3)nc2)c1,REZRIHYUAHLRAU-UHFFFAOYSA-N
rxn:4:223230:192843,CC(=O)Nc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c(C)c1,LZCVJPUGOXTFAI-UHFFFAOYSA-N
rxn:4:224331:184305,COC(=O)COc1c(F)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1[N+](=O)[O-],FTFNYAJNTYFSIG-UHFFFAOYSA-N
rxn:4:224331:196526,Fc1nc(C2CCOC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,CCXAAZLJFPBRQC-UHFFFAOYSA-N
rxn:4:224390:186279,CN(C)C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(OC(F)F)c1,PHEFNUPUMZTXMU-UHFFFAOYSA-N
rxn:4:224596:192843,COc1cc(N2CCCCC2C)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,YNKHHIZNHMTFBW-UHFFFAOYSA-N
rxn:4:225228:205999,CN1CCN(c2ccc(-c3cnc(-c4cccc(C(F)(F)F)c4)nc3)c(F)c2)CC1,RZFSQJBKDKBBGJ-UHFFFAOYSA-N
rxn:4:226330:205999,CC(c1ccc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)s1)N1CCCC1,PJGMDWVVVMTHOH-UHFFFAOYSA-N
rxn:4:185749:225151,COc1ccc(-c2ncc(-c3cc(OC(C(F)(F)F)C(F)(F)F)ccn3)cn2)cc1,FHXUZKDAKMUEIB-UHFFFAOYSA-N
rxn:4:188744:224013,COc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)ccc1C=C[N+](=O)[O-],RXUBAGPLYDPPAB-UHFFFAOYSA-N
rxn:4:189849:224013,CC(C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1)N1C(=O)CCC1=O,VZXZMKSKVUSATQ-UHFFFAOYSA-N
rxn:4:190195:225814,CN(Cc1ccc(-c2cccc(C3(C(F)(F)F)CC3)c2)c(Cl)c1)C1CCOCC1,AYSUNXATZXDVHD-UHFFFAOYSA-N
rxn:4:192812:222980,FC(F)(F)c1ccc(-c2ccc(-c3ccc(CN4CCNCC4)cc3)nc2)cc1,GESDWYJBYPRPBZ-UHFFFAOYSA-N
rxn:4:192812:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)cn1,FYPGPFUWVVLORA-UHFFFAOYSA-N
rxn:4:192843:222394,O=C(N[C@H]1CC[C@H](O)CC1)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc1,LCNOGZABHMTYIB-MXVIHJGJSA-N
rxn:4:192843:222412,CNC(=O)Nc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc1,ZAECRLVEBIBPSW-UHFFFAOYSA-N
rxn:4:192843:222769,O=C(NC1CCCC1)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc1F,NOZKAOLQONHLDN-UHFFFAOYSA-N
rxn:4:192843:223185,Fc1cc(C(F)(F)F)ccc1-c1ccc(-c2cnc(C3CNCCO3)nc2)cn1,UXQRAKGQCYDHPK-UHFFFAOYSA-N
rxn:4:192843:224941,Fc1cc(C(F)(F)F)ccc1-c1ccc(-c2ccc(CCN3CCOCC3)cc2)cn1,WVAACSICOPXLAZ-UHFFFAOYSA-N
rxn:4:192843:227432,Cc1nc(C2COC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,SBBYXIMKJAMQMT-UHFFFAOYSA-N
rxn:4:193438:224386,CC(=O)N1CCC(c2ccc(-c3cnc(-c4cccc(C(F)(F)F)c4)nc3)cc2)C1,YJALSBWYVXSXDV-UHFFFAOYSA-N
rxn:4:201519:224331,Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cnc1OCCN(C)C,CHAMLTJDBVIUMP-UHFFFAOYSA-N
rxn:4:205750:223040,N#Cc1cc(N2CC(F)(F)C2)ccc1-c1ccc(C(=O)NC2CC2)c(F)c1,VYGJDMJDPXRINZ-UHFFFAOYSA-N
rxn:4:205811:223040,O=C(NC1CC1)c1ccc(-c2cnc(-n3cccc3)c(C(F)(F)F)c2)cc1F,CBMCLTAWXNOUNA-UHFFFAOYSA-N
rxn:4:205979:223040,O=C(NC1CC1)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)cc1F,VWGMBLNFCJCXEX-UHFFFAOYSA-N
rxn:4:205979:223062,Fc1cc(C2CCNCC2)ncc1-c1cnc(-c2ccc(C(F)(F)F)cc2)cn1,YURFVRSOPHLILG-UHFFFAOYSA-N
rxn:4:209474:223040,Cc1nc(N2CCC2)ccc1-c1ccc(C(=O)NC2CC2)c(F)c1,UQKNAEYKAYNDMB-UHFFFAOYSA-N
rxn:4:209557:223040,Cc1cc(N2CC(F)(F)C2)ncc1-c1ccc(C(=O)NC2CC2)c(F)c1,OVKOKRDOXSVGSC-UHFFFAOYSA-N
rxn:4:217340:224846,CCC1CCC(c2ccc(-c3cc([N+](=O)[O-])cc4nc[nH]c34)cc2)CC1,ZQTAMTRDXCSPGB-UHFFFAOYSA-N
rxn:4:222396:192843,O=C(NC1CCC(O)CC1)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc1,LCNOGZABHMTYIB-UHFFFAOYSA-N
rxn:4:222540:192843,O=C(NCCN1CCCCC1)c1cccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c1,FKCNVPVIFCNDDW-UHFFFAOYSA-N
rxn:4:222583:206000,O=C(NCCN1CCOCC1)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,AVEZPGFRIQKOJU-UHFFFAOYSA-N
rxn:4:223062:196112,Cc1cc(-c2cnc(C3CCNCC3)cc2F)cc([N+](=O)[O-])c1C,MAWCVMNBOXKPJE-UHFFFAOYSA-N
rxn:4:224331:196634,Cc1ccc(N2C(=O)C=CC2=O)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,LYLBGGLATLIBJK-UHFFFAOYSA-N
rxn:4:224390:191772,COc1cc(Cl)c([N+](=O)[O-])cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,IZSPCAVFGMNGRE-UHFFFAOYSA-N
rxn:4:225088:206006,COc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)ccc1OCCN(C)C,HQGWHYIGDKPGCE-UHFFFAOYSA-N
rxn:4:225456:192843,CN1CCC(c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4F)nc3)cc2)CC1,DCUSBNQSOBMQBO-UHFFFAOYSA-N
rxn:4:226618:182104,C1=C(c2ccc(-c3cnc(-c4ccccn4)nc3)cc2)CCC2(C1)OCCO2,LVYHGKGIGFRLCJ-UHFFFAOYSA-N
rxn:4:226638:182109,c1ncc(-c2cncc(-c3ccc(C4CCC5(CC4)OCCO5)cc3)c2)cn1,VOYWYNYRTRKGFK-UHFFFAOYSA-N
rxn:4:180953:223002,Fc1cc(C2CCNCC2)ccc1-c1ccc(C(F)(F)F)cc1,SJEFEFCYWYYISA-UHFFFAOYSA-N
rxn:4:181768:224848,CC[C@H]1CC[C@H](c2ccc(-c3ccc(C4=CC(=O)C=CC4=O)cc3)cc2)CC1,VDSMGRSWOUAYJG-WGSAOQKQSA-N
rxn:4:192812:222913,O=S(=O)(NCc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)cc1)C1CC1,DXTOLQCGDZDGLN-UHFFFAOYSA-N
rxn:4:192812:223071,CCS(=O)(=O)NCc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)cc1,IPINHOYMGXOUQP-UHFFFAOYSA-N
rxn:4:192817:223053,CC(C)NC(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1,JULSLXRWHAGERE-UHFFFAOYSA-N
rxn:4:192843:222795,O=C(Nc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc1)N1CCOCC1,XAZXZJDWQQSQIV-UHFFFAOYSA-N
rxn:4:192843:222864,CC(C)NCCOc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc1F,AWYUQOBXEMBYGR-UHFFFAOYSA-N
rxn:4:192843:223040,O=C(NC1CC1)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc1F,BZDQKPGUCIDZMV-UHFFFAOYSA-N
rxn:4:192843:223110,CC(C)(C)NCc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc1,ISNAINVTZRKCEK-UHFFFAOYSA-N
rxn:4:192843:224691,O=C(c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc1)N1CC2(COC2)C1,CVFIJVVJRQQBRU-UHFFFAOYSA-N
rxn:4:192843:224932,COc1ccc(CN(C)C(C)C)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,RMTBCEDICSNCLO-UHFFFAOYSA-N
rxn:4:192843:226039,CCc1nn(S(=O)(=O)N(C)C)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,IPIHHWOJUDMSFG-UHFFFAOYSA-N
rxn:4:192843:226573,Cc1nc(OC(C)(C)C)ncc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,PPUFSHDDEOEIAV-UHFFFAOYSA-N
rxn:4:192876:223049,COc1cc(-c2ccc(C(=O)NC3CC3)cc2F)cnc1C1CCC1,GHJMWJQIJYQJLW-UHFFFAOYSA-N
rxn:4:195541:223062,Cc1cc(N=C=S)ccc1-c1cnc(C2CCNCC2)cc1F,MRCASDQBEVKBSV-UHFFFAOYSA-N
rxn:4:196954:228392,CN1CCC(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C1,DTOWFWDRPSKTCZ-UHFFFAOYSA-N
rxn:4:203242:222982,O[C@@H]1CCN(Cc2ccc(-c3cnc(-c4ccc(OC(F)(F)F)cc4)cn3)cc2)C1,YAFBNESLHRLBCC-GOSISDBHSA-N
rxn:4:203242:222984,OC1CCN(Cc2ccc(-c3cnc(-c4ccc(OC(F)(F)F)cc4)cn3)cc2)C1,YAFBNESLHRLBCC-UHFFFAOYSA-N
rxn:4:206000:222808,CC(C)NC(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc([N+](=O)[O-])c1,YZXHJRBCTTWCMJ-UHFFFAOYSA-N
rxn:4:206000:223108,CC(C)CNCc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,ZPDDXUWCKAHDJT-UHFFFAOYSA-N
rxn:4:206000:225159,O=C(c1cccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1)N1CCOCC1,CBGQYQMQPQHMOZ-UHFFFAOYSA-N
rxn:4:206863:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cc(Cl)cc(C(=O)N4CCN(C)CC4)c3)cc2)CC1,BJTDWGUGGUWJRF-HZCBDIJESA-N
rxn:4:222998:192799,Fc1cc(-c2ccc(-c3cccc(C(F)(F)F)c3)cn2)cc(C2CCCNC2)c1,RRMCMFZKINVYSY-UHFFFAOYSA-N
rxn:4:223040:207391,CC(C)Sc1nc2ccc(-c3ccc(C(=O)NC4CC4)c(F)c3)cc2[nH]1,IERWSRBNEHXPHH-UHFFFAOYSA-N
rxn:4:223040:210700,O=C(NC1CC1)c1ccc(-c2ccc3c(c2)ncn3C2CCC2)cc1F,QQLODXXKFORMOV-UHFFFAOYSA-N
rxn:4:223062:195813,Fc1cc(-c2cnc(C3CCNCC3)cc2F)nc(C2CC2)c1,NSZJBOWFHLUIIC-UHFFFAOYSA-N
rxn:4:223062:196119,Cc1cc(C)c([N+](=O)[O-])cc1-c1cnc(C2CCNCC2)cc1F,PRIOXVWPHGNJAR-UHFFFAOYSA-N
rxn:4:223161:192843,CNC(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c(OC)c1,IKJNLLDWUFCORI-UHFFFAOYSA-N
rxn:4:223253:192843,CCCCNc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cn1,WJGRXDNREBFDOY-UHFFFAOYSA-N
rxn:4:224331:186302,CN(C)CCOc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,MAJVSAOTQIDUTG-UHFFFAOYSA-N
rxn:4:224331:193727,Cc1cc(C(=O)N2CCCCC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,IIOXUCQCDNAAJZ-UHFFFAOYSA-N
rxn:4:185749:226820,Fc1cc(-c2cscn2)ncc1-c1cc(OC(C(F)(F)F)C(F)(F)F)ccn1,MSHNVBFGIXRPJS-UHFFFAOYSA-N
rxn:4:185754:225922,COc1cc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)ccc1-c1ncon1,ZTJDOIDVXIQTEE-UHFFFAOYSA-N
rxn:4:188744:224001,COc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)c(Cl)c2)ccc1C=C[N+](=O)[O-],NTVVVGZFBPTUHK-UHFFFAOYSA-N
rxn:4:189463:224013,COC(=O)c1c(C)noc1-c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1,UBCNJTVJVQGWKQ-UHFFFAOYSA-N
rxn:4:189523:224386,CCN(C)C(=O)c1ccc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)c(C)c1,GNYVKQNHMDALOI-UHFFFAOYSA-N
rxn:4:192812:222926,Cc1nc(N2CCCC(O)C2)ncc1-c1ccc(-c2ccc(C(F)(F)F)cc2)cn1,NXAGLAWMPRMVFK-UHFFFAOYSA-N
rxn:4:192812:222927,Cc1nc(N2CCCCC2O)ncc1-c1ccc(-c2ccc(C(F)(F)F)cc2)cn1,VLSURPJBNGIYML-UHFFFAOYSA-N
rxn:4:192812:223036,CC(C)(C)C(=O)Nc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)cn1,QUCYDMZFSZIQTN-UHFFFAOYSA-N
rxn:4:192817:222933,CC(C)(C)OC(=O)Nc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cn1,GBUYLXLWZHEIBF-UHFFFAOYSA-N
rxn:4:192841:222982,O[C@@H]1CCN(Cc2ccc(-c3cc(Cl)c(-c4ccc(C(F)(F)F)cc4)cn3)cc2)C1,FZKACZHEZQNLFA-LJQANCHMSA-N
rxn:4:192843:225601,N#CC1(c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4F)nc3)c(F)c2)CCC1,LQIGAIOGYDDWGL-UHFFFAOYSA-N
rxn:4:192843:227024,CC(c1cccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c1)N(C)C,FNPUHGBIEYIKTM-UHFFFAOYSA-N
rxn:4:192843:227497,Cc1nc(OC(C)C)ncc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,KXBKPWIIRVHLFF-UHFFFAOYSA-N
rxn:4:193438:224013,CC(=O)N1CCC(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)cc2)C1,QOWJGJPPQRXHAR-UHFFFAOYSA-N
rxn:4:193449:224390,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1C(=O)N1CCCC1,XEOJSYPEWLCWIS-UHFFFAOYSA-N
rxn:4:194401:225837,O=C(c1ccc(-c2cnc(-c3ccc(Cl)cc3)nc2)cc1F)N1CC2CC2C1,IIGLGEOIGCJUHD-UHFFFAOYSA-N
rxn:4:196882:224348,O=C1CC(=O)CC(c2ccc(-c3ccc(-c4cccc(C(F)(F)F)c4)nc3)cn2)C1,JTVZGAMHMWOOFZ-UHFFFAOYSA-N
rxn:4:197263:222773,O=C(NC1CCOCC1)c1ccc(-c2cnc3cc(C(F)(F)F)ccc3c2)cc1,YHQLLEIPQINVSL-UHFFFAOYSA-N
rxn:4:203190:223040,O=C(NC1CC1)c1ccc(-c2cnc(OCC3CC(F)(F)C3)nc2)cc1F,IPSWAVBTUANPGX-UHFFFAOYSA-N
rxn:4:205979:225048,Cc1cc(N2CCN(C)CC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)cn1,LVSAUWCYAWLIJM-UHFFFAOYSA-N
rxn:4:205983:223026,CCCNC(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nn2)cc1F,WXGLXEPQWFZPNC-UHFFFAOYSA-N
rxn:4:206006:222982,O[C@@H]1CCN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)cc2)C1,ICSKKFPVIQMMQK-GOSISDBHSA-N
rxn:4:206796:223040,Cc1nc(C2CC2)ncc1-c1ccc(-c2ccc(C(=O)NC3CC3)c(F)c2)cc1,LKEMQMBZBWGQCC-UHFFFAOYSA-N
rxn:4:222855:206000,COc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C2CCCNC2)c1,ZNCITOKCIQLITH-UHFFFAOYSA-N
rxn:4:223036:206000,CC(C)(C)C(=O)Nc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cn1,FHTOCQHCZBNZPS-UHFFFAOYSA-N
rxn:4:223195:192843,CC(C)NCc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc1,IGAKECISOQOUAM-UHFFFAOYSA-N
rxn:4:224013:186799,O=C(COc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1F)N1CCOCC1,GTNIFBUUPVHVMF-UHFFFAOYSA-N
rxn:4:224331:194297,O=[N+]([O-])CC1=Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2CC1,PFVXATUJKHUURK-UHFFFAOYSA-N
rxn:4:224331:197898,FC(F)(F)c1ccc(-c2ccc(-c3ccc4c(c3)CCN(C3CCC3)C4)cn2)cc1,IJBMQUBVEHTPFU-UHFFFAOYSA-N
rxn:4:224348:192506,CC(C)c1ccc([N+](=O)[O-])cc1-c1ccc(-c2cccc(C(F)(F)F)c2)nc1,SSQLURPJMIMEMO-UHFFFAOYSA-N
rxn:4:228459:185749,COc1ncc(-c2cc(OC(C(F)(F)F)C(F)(F)F)ccn2)c(SC)n1,LCQSQMOYYOCZLH-UHFFFAOYSA-N
rxn:4:180953:223142,FC(F)(F)c1ccc(-c2ccc(C3CCCNC3)nc2)cc1,UHCKPFIWFHSNCA-UHFFFAOYSA-N
rxn:4:185732:226626,Cc1nc(-n2cccc2)ncc1-c1cccc(C(C#N)C(=O)C(F)(F)F)c1,SOTQQOZZUZCDAW-UHFFFAOYSA-N
rxn:4:185749:225855,FC(F)(F)C(Oc1ccnc(-c2cnc(-c3cccc(Cl)c3)nc2)c1)C(F)(F)F,NMJCWIUPONAKOS-UHFFFAOYSA-N
rxn:4:186806:224013,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(OC(F)F)c1)N1CCOCC1,ICHWSSBOOQRUQJ-UHFFFAOYSA-N
rxn:4:186845:224001,Cc1cc(OCC(=O)N(C)C)cc(C)c1-c1cnc(-c2ccc(C(F)(F)F)cc2)c(Cl)c1,FEGJNFUSHPEDAK-UHFFFAOYSA-N
rxn:4:187768:224013,CCOC(=O)Cc1c[nH]c2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)c(C)cc12,AFAOMKYFPSPXEG-UHFFFAOYSA-N
rxn:4:189448:224013,COC1CN(C(=O)c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)c(Cl)c2)C1,XCHKPDAQWMXQJU-UHFFFAOYSA-N
rxn:4:189846:224013,O=C(CN1C(=O)CCCC1=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1,AETICSNTHGQJEY-UHFFFAOYSA-N
rxn:4:190725:224331,CCOC(=O)c1cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2nc1C,WQJCEKUUBXKSLO-UHFFFAOYSA-N
rxn:4:191496:224013,COC(=O)c1cnc(Cl)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,JRQVDILSLASFHZ-UHFFFAOYSA-N
rxn:4:192812:222969,O=C(NCC1CC1)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)cc1,QDJAXNVRLAOWJP-UHFFFAOYSA-N
rxn:4:192817:222773,O=C(NC1CCOCC1)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,QLGDRMSCDOQVGO-UHFFFAOYSA-N
rxn:4:192817:222913,O=S(=O)(NCc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1)C1CC1,IGNYJJHPHINRLV-UHFFFAOYSA-N
rxn:4:192841:222927,Cc1nc(N2CCCCC2O)ncc1-c1cc(Cl)c(-c2ccc(C(F)(F)F)cc2)cn1,UFRBJVMBJCCTMU-UHFFFAOYSA-N
rxn:4:192843:224325,CS(=O)(=O)N1CC=C(c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4F)nc3)cc2)CC1,JJVJJCZVVGUADL-UHFFFAOYSA-N
rxn:4:192843:225159,O=C(c1cccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c1)N1CCOCC1,LIWLXUDFOYMMMS-UHFFFAOYSA-N
rxn:4:205991:223071,CCS(=O)(=O)NCc1ccc(-c2ccc(-c3cccc(C(F)(F)F)c3)nn2)cc1,UXSGNZXKKIJCAF-UHFFFAOYSA-N
rxn:4:205999:226382,FC(F)(F)c1cccc(-c2ncc(-c3cnc(C4CCCCC4)nc3)cn2)c1,WMSSMIYNXYMIBI-UHFFFAOYSA-N
rxn:4:206006:225108,CCN(CC)C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(F)c1,SXSGWPTZSUUYCR-UHFFFAOYSA-N
rxn:4:209918:225088,COc1cc(-c2nc3cccc([N+](=O)[O-])c3s2)ccc1OCCN(C)C,KKADDYACCDEXAE-UHFFFAOYSA-N
rxn:4:222634:206000,Fc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1OCCNC1CCCC1,BHTBAILXFBMJEL-UHFFFAOYSA-N
rxn:4:222847:205999,N#Cc1cc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)cc(C2CCCNC2)c1,UJAHIXPLSOIYQQ-UHFFFAOYSA-N
rxn:4:222904:206000,CC(C)(C)OC(=O)Nc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cn1,VBEAHVJWTSQIJO-UHFFFAOYSA-N
rxn:4:223040:207234,COC(=O)c1c[nH]c2c(-c3ccc(C(=O)NC4CC4)c(F)c3)cncc12,VPYGZFAQAZSRHF-UHFFFAOYSA-N
rxn:4:223137:192843,Fc1cc(C(F)(F)F)ccc1-c1ccc(-c2cncc(C3CCCNC3)c2)cn1,FNVDAFSHFARVKN-UHFFFAOYSA-N
rxn:4:223165:192843,CC(=O)Nc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c(Cl)c1C,PWPFIGSUAHXQCV-UHFFFAOYSA-N
rxn:4:224013:189451,COC1CN(C(=O)c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)cc2F)C1,LRHJNNAPXLHKGD-UHFFFAOYSA-N
rxn:4:224013:189939,COc1cc(C(=O)N2CCOCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,XNLJEHZUHAIYTA-UHFFFAOYSA-N
rxn:4:224658:192843,CC(=O)N1CCN(c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4F)nc3)cc2)CC1,UMURZEHOBIDZJJ-UHFFFAOYSA-N
rxn:4:225060:189208,Cc1cccc(-c2ccc(-c3ccc(C(=O)ON4C(=O)CCC4=O)c(Cl)c3)c(F)n2)c1,GEJNGCHETDVPRB-UHFFFAOYSA-N
rxn:4:185754:225848,Cc1cn(-c2ccc(-c3cncc(OC(C(F)(F)F)C(F)(F)F)c3)c(Cl)c2)cn1,KGKVQDCCWLIKPF-UHFFFAOYSA-N
rxn:4:185754:226626,Cc1nc(-n2cccc2)ncc1-c1cncc(OC(C(F)(F)F)C(F)(F)F)c1,XIFXLHYSYAWESP-UHFFFAOYSA-N
rxn:4:185754:226628,Cc1cnn(-c2ccc(-c3cncc(OC(C(F)(F)F)C(F)(F)F)c3)cn2)c1,JSIMATNZHJHPDI-UHFFFAOYSA-N
rxn:4:185802:224013,COC(=O)CC(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cnc1F,LNRQNTWKHDMKDG-UHFFFAOYSA-N
rxn:4:188744:223312,COc1cc(-c2ccc(C3CNC3)cc2)ccc1C=C[N+](=O)[O-],XQHYALFYCNVNTF-UHFFFAOYSA-N
rxn:4:188744:226200,COc1cc(-c2ccc3c(c2)ncn3C(C)C)ccc1C=C[N+](=O)[O-],KVJFGZCANGWLFV-UHFFFAOYSA-N
rxn:4:190044:226623,O=C(c1ccc(-c2cnc(-c3cccnc3)nc2)cc1)N1CCC(C(F)(F)F)CC1,VMFCXOAKHNMSOW-UHFFFAOYSA-N
rxn:4:190075:224013,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(F)c1)N1CCCC(C(F)(F)F)C1,RDUXLDPCXMRGPJ-UHFFFAOYSA-N
rxn:4:190204:224013,CN(Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1F)C1CCOCC1,BZYUNLSCWOQUAK-UHFFFAOYSA-N
rxn:4:191276:223062,Fc1cc(C2CCNCC2)ncc1-c1cc(OC(F)F)c(Cl)cn1,YRYVZCZLYCBFDE-UHFFFAOYSA-N
rxn:4:192843:222960,Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc(C2CCNCC2)c1,FYOYHIDXCCMWJO-UHFFFAOYSA-N
rxn:4:192843:223139,Fc1cc(C(F)(F)F)ccc1-c1ccc(-c2ccc(C3CCNCC3)nc2)cn1,ICMXBGPGVMUBND-UHFFFAOYSA-N
rxn:4:192843:226841,COc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cnc1C(F)(F)F,YQDYVVNCKJQBEL-UHFFFAOYSA-N
rxn:4:203242:222991,OC1CCCN(c2ccc(-c3cnc(-c4ccc(OC(F)(F)F)cc4)cn3)cc2)C1,RBKYCJWVCVDFLP-UHFFFAOYSA-N
rxn:4:205979:222990,OC1CCN(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)CC1,VCSICILJUMRFDU-UHFFFAOYSA-N
rxn:4:205983:223071,CCS(=O)(=O)NCc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nn2)cc1,MBLIJWPUYZWPGW-UHFFFAOYSA-N
rxn:4:205987:223004,Fc1cc(-c2ncc(-c3ccccc3C(F)(F)F)cn2)ccc1C1CCNCC1,OUKHQNIDSMVPQX-UHFFFAOYSA-N
rxn:4:205999:222930,OC1CCCN(c2cc(-c3cnc(-c4cccc(C(F)(F)F)c4)nc3)cnc2Cl)C1,VREVLKRDCPOOOR-UHFFFAOYSA-N
rxn:4:209859:224390,CN1CCC(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cn2)CC1,PWMQMCCJLGCXGG-UHFFFAOYSA-N
rxn:4:215878:224846,CCC1CCC(c2ccc(-c3cncc(CN4CCN(C)CC4)c3)cc2)CC1,OOZJOUXTMLVLPE-UHFFFAOYSA-N
rxn:4:222709:192843,CC(C)(C)NC(=O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc([N+](=O)[O-])c1,MFTFWZBDHUKTSP-UHFFFAOYSA-N
rxn:4:222887:192843,O=C(c1cccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c1)N1CCNCC1,IXWJJMKNKCLFDO-UHFFFAOYSA-N
rxn:4:223062:192769,O=[N+]([O-])c1cccc(-c2ccc(-c3cnc(C4CCNCC4)cc3F)cc2)c1,DDQUFVIGNAEKDK-UHFFFAOYSA-N
rxn:4:223147:192843,Fc1cc(C(F)(F)F)ccc1-c1ccc(-c2ccc(C3CNCCO3)cc2)cn1,ZVGIHRVCCLTFMK-UHFFFAOYSA-N
rxn:4:224331:184329,CCOC(=O)CC(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cn1,WGNKBASZMGQFKT-UHFFFAOYSA-N
rxn:4:224331:193346,Fc1cc(CN2CCOCC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,YMNRAMLNWNPYFM-UHFFFAOYSA-N
rxn:4:224390:187727,CCCC(=O)Oc1c[nH]c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c(Cl)c12,YRNVTKFQFWAQIA-UHFFFAOYSA-N
rxn:4:226174:188744,COc1cc(-c2ccc(C3CCCCC3)nc2)ccc1C=C[N+](=O)[O-],BEJDAYQCOJORKE-UHFFFAOYSA-N
rxn:4:226404:185749,FC(F)(F)C(Oc1ccnc(-c2cccc(-c3ncccn3)c2)c1)C(F)(F)F,DPSFKBIXIHZFRG-UHFFFAOYSA-N
rxn:4:226444:192843,Cc1nc(C2CCCO2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,KXXKQKDBQACLSG-UHFFFAOYSA-N
rxn:4:182019:224386,O=C1CC(=O)CC(c2ccc(-c3cnc(-c4cccc(C(F)(F)F)c4)nc3)cc2)C1,IMDISEFNMPYNJL-UHFFFAOYSA-N
rxn:4:185737:225853,Cc1nccn1-c1ccc(-c2cc([N+](=O)[O-])cc(F)c2OCC(F)F)c(F)c1,JSQPMGUVSVNOAF-UHFFFAOYSA-N
rxn:4:185749:226370,FC(F)(F)C(Oc1ccnc(-c2ccc(-c3ccccn3)nc2)c1)C(F)(F)F,ONXUWFUFNXEBGS-UHFFFAOYSA-N
rxn:4:186270:224013,CN(C)C(=O)COc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(Cl)c1,OSBXWUXMWVHGGP-UHFFFAOYSA-N
rxn:4:186845:224013,Cc1cc(OCC(=O)N(C)C)cc(C)c1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,VIBFYTCVWHBUGN-UHFFFAOYSA-N
rxn:4:186977:224013,O=C1CCN(CCOc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)cc2F)CC1,HZGIQFLWFDQNAH-UHFFFAOYSA-N
rxn:4:188744:223066,COC(=O)c1n[nH]c2cc(-c3ccc(C=C[N+](=O)[O-])c(OC)c3)ccc12,FGCVUPAMAIWLIB-UHFFFAOYSA-N
rxn:4:189340:224390,CN(C(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1F)C1CC1,CNHLUZKPURPIPO-UHFFFAOYSA-N
rxn:4:189793:224013,O=C(Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1)N1CCOCC1,GWTYXWWTEGKKHB-UHFFFAOYSA-N
rxn:4:191593:223062,N#Cc1cc(C=C(F)F)cc(-c2cnc(C3CCNCC3)cc2F)c1,WIFIQEFCTRMYLP-UHFFFAOYSA-N
rxn:4:192817:223000,Fc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1C1CCCNC1,TWVBWLMCSWPOEP-UHFFFAOYSA-N
rxn:4:192843:222632,O=C(NCCN1CCCC1)c1cccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c1,RPDVRLNWZSIAFS-UHFFFAOYSA-N
rxn:4:192843:225751,COc1cc(C(=O)N(C)C)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,OESQRWXWQOQOJR-UHFFFAOYSA-N
rxn:4:193145:224390,FC(F)(F)c1ccc(-c2ncc(-c3coc(CN4CCCCC4)c3)cn2)cc1,DWVDVYKGTHUTOS-UHFFFAOYSA-N
rxn:4:193331:224390,FC(F)(F)c1ccc(-c2ncc(-c3ccc(CN4CCOCC4)c(Cl)c3)cn2)cc1,MKHRMNKPABCMGJ-UHFFFAOYSA-N
rxn:4:195167:223062,O=[N+]([O-])c1cc(Cl)cc(-c2cnc(C3CCNCC3)cc2F)c1F,FKUFCUBIRQYVEF-UHFFFAOYSA-N
rxn:4:196954:224390,CN1CCC(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)C1,SKPYTEZMSPNCNX-UHFFFAOYSA-N
rxn:4:206000:222890,COc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C2CCCNC2)n1,WXWURWYDEVTWJP-UHFFFAOYSA-N
rxn:4:206000:222957,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C2CCCNC2)c1,IUUQWHQERCCRPD-UHFFFAOYSA-N
rxn:4:206000:222960,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C2CCNCC2)c1,MAQSLEUJCCHTPG-UHFFFAOYSA-N
rxn:4:206000:226114,CCCC(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(C)c1,GAROYCNPZSVTBC-UHFFFAOYSA-N
rxn:4:210322:224846,CCC1CCC(c2ccc(-c3ccc4c(C(C)=O)c[nH]c4n3)cc2)CC1,NNYFXJKPTWOYIO-UHFFFAOYSA-N
rxn:4:210714:223040,Cc1c(-c2ccc(C(=O)NC3CC3)c(F)c2)ccc2c1nc(Cl)n2C1CC1,DOAWVEZIPMITCL-UHFFFAOYSA-N
rxn:4:222846:205999,N#Cc1ccc(C2CCCNC2)cc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1,UAQKRXFBSDLAMC-UHFFFAOYSA-N
rxn:4:222980:206000,FC(F)(F)c1ccc(-c2ncc(-c3ccc(CN4CCNCC4)cc3)cn2)cc1,BQSXIDIBXSPBRJ-UHFFFAOYSA-N
rxn:4:224013:186149,CCCCC(=O)c1cncc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,YTZYCVITYMVWJQ-UHFFFAOYSA-N
rxn:4:224013:190791,COc1cc(C(=O)N2CC3CC3C2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,JWJMJJYPAADUJM-UHFFFAOYSA-N
rxn:4:224013:191522,COC(=O)c1ccnc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1F,GUXPEZCWCGKYLP-UHFFFAOYSA-N
rxn:4:224386:189924,COc1ccc(C(=O)N2CCOCC2)cc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1,KJDGVDAIDKVGQZ-UHFFFAOYSA-N
rxn:4:225794:192843,Fc1cc(C(F)(F)F)ccc1-c1ccc(-c2cnc(OC3CCCCC3)nc2)cn1,KBDUPFMUXJYDHS-UHFFFAOYSA-N
rxn:4:183564:224331,CCOC(=O)Cc1cc(C#N)c(OC)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1,LFIHXTKXLLIKJH-UHFFFAOYSA-N
rxn:4:185749:227634,FC(F)(F)C(Oc1ccnc(-c2cnc(-c3ccsc3)nc2)c1)C(F)(F)F,ILYLXZPFEUKZLP-UHFFFAOYSA-N
rxn:4:185754:226376,FC(F)(F)C(Oc1cncc(-c2cnc(-c3ccccc3)nc2)c1)C(F)(F)F,XOTDASVTVUEAFO-UHFFFAOYSA-N
rxn:4:188744:225934,COc1cc(-c2cnc(C(F)(F)F)c(C3CC3)c2)ccc1C=C[N+](=O)[O-],PNEOBDZXJWUSMF-UHFFFAOYSA-N
rxn:4:188977:224013,CC(=O)ON=C(C)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1,GNHMXRKMPNNWCF-UHFFFAOYSA-N
rxn:4:190907:224013,O=C(Oc1ccc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)ccc2c1)N1CCOCC1,GYNCTJOCCSAWTO-UHFFFAOYSA-N
rxn:4:192817:222885,O=C(NC1CCOC1)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,XRLSDSYVHATYPN-UHFFFAOYSA-N
rxn:4:192817:223056,OC1CCN(c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cn2)CC1,AOAXVXIXRLYRPX-UHFFFAOYSA-N
rxn:4:192817:223064,Fc1nc(C2CCNCC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,FOSSZKATDMBFSL-UHFFFAOYSA-N
rxn:4:192817:223146,FC(F)(F)c1ccc(-c2ccc(-c3cccc(C4CNCCO4)c3)cn2)cc1,KUJBPKKKGWHIHZ-UHFFFAOYSA-N
rxn:4:192841:223110,CC(C)(C)NCc1ccc(-c2cc(Cl)c(-c3ccc(C(F)(F)F)cc3)cn2)cc1,ZGNFGIQFIUKXPO-UHFFFAOYSA-N
rxn:4:194352:224331,CCC(=O)N1CCc2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)ccc21,SSPPCKIZJVQECZ-UHFFFAOYSA-N
rxn:4:197855:224013,O=C1c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)cc2CN1C1CCOC1,GNLSTIGEIJCPDQ-UHFFFAOYSA-N
rxn:4:205979:225454,CN1CC=C(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)CC1,UXPGHZRRPYRMNV-UHFFFAOYSA-N
rxn:4:206000:223145,O=C1CCC(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)N1,BDZMHOKGNBLJAW-UHFFFAOYSA-N
rxn:4:209163:222773,O=C(NC1CCOCC1)c1ccc(-c2cnc(-c3ccc(Cl)cc3)nc2)cc1,DFEKSTVSEZHUAD-UHFFFAOYSA-N
rxn:4:209889:223040,Cc1cc(-c2ccc(C(=O)NC3CC3)c(F)c2)cnc1N1CCC(C)CC1,KOKYVCRVZRTCJR-UHFFFAOYSA-N
rxn:4:222855:205999,COc1cc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)cc(C2CCCNC2)c1,BZZROOLCIBGLRH-UHFFFAOYSA-N
rxn:4:222984:192252,OC1CCN(Cc2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)s3)cc2)C1,CJFWPHWTKLNPSJ-UHFFFAOYSA-N
rxn:4:223001:192799,Fc1ccc(C2CCCNC2)cc1-c1ccc(-c2cccc(C(F)(F)F)c2)cn1,YWRCIHRCCSRICY-UHFFFAOYSA-N
rxn:4:223040:204267,CCOC(=O)c1cc2[nH]cc(-c3ccc(C(=O)NC4CC4)c(F)c3)cc-2n1,PMVHVACEZOEYSK-UHFFFAOYSA-N
rxn:4:223040:210582,CC(=O)n1ncc2c(C)c(-c3ccc(C(=O)NC4CC4)c(F)c3)ccc21,JZCBRJNTHWSLKO-UHFFFAOYSA-N
rxn:4:223062:195064,Fc1cc(C2CCNCC2)ncc1-c1ccc(Cl)c(N=C=S)c1,JOFAGVRCNYURCS-UHFFFAOYSA-N
rxn:4:223062:206000,Fc1cc(C2CCNCC2)ncc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,HVZBXVNBRRNMBV-UHFFFAOYSA-N
rxn:4:224013:189348,CON(C)C(=O)c1cc(C)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1F,RPKMLHZZOSOWGC-UHFFFAOYSA-N
rxn:4:224013:191512,COC(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(Cl)cn1,PKYRNLCXGBUUOI-UHFFFAOYSA-N
rxn:4:225228:205990,CN1CCN(c2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)c(F)c2)CC1,RJIAJSXZZQRGKS-UHFFFAOYSA-N
rxn:4:225262:192843,COc1cc(C(=O)N(C)OC)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,PKWRBIPKMYBLSG-UHFFFAOYSA-N
rxn:4:180052:223170,FC(F)(F)c1ccc(-c2ccc(-c3cnc(C4CCCNC4)nc3)cc2)cc1,UXPFWHCFOAUUAS-UHFFFAOYSA-N
rxn:4:185742:226629,Cc1nccn1-c1ccc(-c2cc([N+](=O)[O-])cc(F)c2OCC(F)(F)F)cn1,TYZQEIVCFIXYCX-UHFFFAOYSA-N
rxn:4:188744:223086,COc1cc(-c2cc3[nH]ncc3cc2C(F)(F)F)ccc1C=C[N+](=O)[O-],PDKDWOHLFZUJSW-UHFFFAOYSA-N
rxn:4:192747:223121,O=C(NC1CC1)c1ccc(-c2ccc(CN3CC(F)(F)C3)cc2)cc1,KQXBVTLUMXIVJA-UHFFFAOYSA-N
rxn:4:192812:222859,CN(C)CCNC(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)cc1,VVLWIUXOSLOUNR-UHFFFAOYSA-N
rxn:4:192812:222889,Fc1cc(CN2CCNCC2)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)c1,MWTHHSVMDFDWDV-UHFFFAOYSA-N
rxn:4:192812:223032,CCCNC(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)c(F)c1,KPYNPUARIURWCI-UHFFFAOYSA-N
rxn:4:192817:223106,OC1CCN(c2ncc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)c(Cl)n2)C1,NXEIBPOFJYAGPE-UHFFFAOYSA-N
rxn:4:192817:223169,FC(F)(F)c1ccc(-c2ccc(-c3cnc(C4CCNCC4)nc3)cn2)cc1,OQAWDDOULDEWEC-UHFFFAOYSA-N
rxn:4:192842:223064,Fc1nc(C2CCNCC2)ccc1-c1ccc(-c2cnc(F)c(C(F)(F)F)c2)cc1,LMTDBCRINZABMC-UHFFFAOYSA-N
rxn:4:192857:223200,c1cc(C2CCNC2)ccc1-c1ccc(OC2CCCC2)nc1,HFDKAVKCKLZGEH-UHFFFAOYSA-N
rxn:4:192881:223200,Fc1nc(OC2CCCC2)ccc1-c1ccc(C2CCNC2)cc1,POZGUKSPZLZDKP-UHFFFAOYSA-N
rxn:4:194411:224386,FC(F)(F)c1cccc(-c2ncc(-c3ccc(CN4CC5CCC4C5)o3)cn2)c1,JFRXVPDDPKJZLB-UHFFFAOYSA-N
rxn:4:195150:223062,Fc1cc(C2CCNCC2)ncc1-c1c(F)cc(N=C=S)cc1F,VFIMCRGVPYYRCB-UHFFFAOYSA-N
rxn:4:197028:224001,CN1CCC(=O)CC1c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)c(Cl)c2)cc1,VHGSPJPDRPHIAN-UHFFFAOYSA-N
rxn:4:197028:224013,CN1CCC(=O)CC1c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1,MBKHCEOQLLPBBT-UHFFFAOYSA-N
rxn:4:205979:222935,CN(C)S(=O)(=O)NCc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)cc1,BQZCLHLAKYCXFQ-UHFFFAOYSA-N
rxn:4:205980:222998,Fc1cc(-c2cnc(-c3cccc(C(F)(F)F)c3)cn2)cc(C2CCCNC2)c1,UFUQAHSELYZLGZ-UHFFFAOYSA-N
rxn:4:206000:224604,Cc1nc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c(F)cc2n1C(C)(C)C,CLMCKARCFZJEKH-UHFFFAOYSA-N
rxn:4:206006:225004,O=C1CCN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)cc2)CC1,BCBSXVFQYKRPEX-UHFFFAOYSA-N
rxn:4:208805:223040,CCc1nc(C)c(-c2ccc(C(=O)NC3CC3)c(F)c2)c(Cl)n1,DTMYRJHJLDXRSH-UHFFFAOYSA-N
rxn:4:222877:206000,CC(C)(C)NC(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1Cl,WOUAVNPSOZVFNX-UHFFFAOYSA-N
rxn:4:223040:210216,O=C(NC1CC1)c1ccc(-c2cnc3c([N+](=O)[O-])cccc3c2)cc1F,SQQSSWIDPWXLLJ-UHFFFAOYSA-N
rxn:4:223059:192843,Fc1cc(C(F)(F)F)ccc1-c1ccc(-c2ccc(N3CCNCC3)cc2Cl)cn1,NZUZFTMCCOWEMQ-UHFFFAOYSA-N
rxn:4:223062:195172,O=[N+]([O-])c1cc(-c2cnc(C3CCNCC3)cc2F)cc(F)c1Cl,DVFVZJMFPZOLGK-UHFFFAOYSA-N
rxn:4:223312:185749,FC(F)(F)C(Oc1ccnc(-c2ccc(C3CNC3)cc2)c1)C(F)(F)F,GZXNMZAQIVNRTM-UHFFFAOYSA-N
rxn:4:223396:188744,COc1cc(-c2ccc3c(c2)NCC3)ccc1C=C[N+](=O)[O-],MRZFZOBTZQTUKN-UHFFFAOYSA-N
rxn:4:224014:196953,CN1CCC(c2cccc(-c3cnc(-c4cccc(C(F)(F)F)c4)nc3Cl)c2)C1,VIDSAMNKXNRHAB-UHFFFAOYSA-N
rxn:4:224670:192799,CN1CCN(Cc2ccc(F)c(-c3ccc(-c4cccc(C(F)(F)F)c4)cn3)c2)CC1,FDZRKKKGTAGYQW-UHFFFAOYSA-N
rxn:4:225003:192843,COc1cc(N2CCCCC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,FXYCWUSZIVLBCV-UHFFFAOYSA-N
rxn:4:186669:224348,Cc1cc(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)ccc1OCCN(C)C,PZFFPYFEVZSPKK-UHFFFAOYSA-N
rxn:4:186760:224013,CCCN(C)C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(C)c1,ROEFVHYKOIEBNS-UHFFFAOYSA-N
rxn:4:188221:224013,O=C(C[N+](=O)[O-])c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1,QENWKACJYHDGOB-UHFFFAOYSA-N
rxn:4:188744:226132,COc1cc(-c2ccc(C3(C#N)CC3)cc2C)ccc1C=C[N+](=O)[O-],OZJGOSLJYHAQRK-UHFFFAOYSA-N
rxn:4:188744:226884,COc1cc(-c2c(F)cc(C(F)(F)F)cc2F)ccc1C=C[N+](=O)[O-],WDAAASFPZVCUQA-UHFFFAOYSA-N
rxn:4:188744:226897,COc1cc(-c2cnc(OCC(F)(F)F)nc2)ccc1C=C[N+](=O)[O-],BCBJNJAFILGVAY-UHFFFAOYSA-N
rxn:4:189831:224386,O=C(Cc1ccc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)c(F)c1)N1CCOCC1,XIRYJLVBPFVUHG-UHFFFAOYSA-N
rxn:4:191278:223062,Fc1cc(C2CCNCC2)ncc1-c1cnc(Cl)c(OC(F)F)c1,TYFMMNGUXNSQEE-UHFFFAOYSA-N
rxn:4:192792:222987,Cc1nc(C2CCNCC2)ccc1-c1cc(-c2ccc(C(F)(F)F)cc2)ccn1,PWFJIQQRJYQZIE-UHFFFAOYSA-N
rxn:4:192812:222885,O=C(NC1CCOC1)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)cc1,PIXDIJOANWLMSR-UHFFFAOYSA-N
rxn:4:192817:222850,N#Cc1ccc(C2CCNCC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,LLVNARVTPIYZMO-UHFFFAOYSA-N
rxn:4:192817:222998,Fc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C2CCCNC2)c1,LNERCAAGDPCDIO-UHFFFAOYSA-N
rxn:4:192841:222858,CN(C)CCNC(=O)c1cccc(-c2cc(Cl)c(-c3ccc(C(F)(F)F)cc3)cn2)c1,BZYZYKFKKSPJPD-UHFFFAOYSA-N
rxn:4:193200:223062,Cc1nc(Cc2ccc(-c3cnc(C4CCNCC4)cc3F)cc2)oc1C,LRJWAIGZOLDUTI-UHFFFAOYSA-N
rxn:4:199398:224390,CN1OCC2COc3ccc(-c4cnc(-c5ccc(C(F)(F)F)cc5)nc4)cc3C21,MYNOIYGABFFTAT-UHFFFAOYSA-N
rxn:4:201345:224331,CN(C)CCOc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)nc1,ARUJPOVUEMDANR-UHFFFAOYSA-N
rxn:4:206449:224390,O=C(c1ncc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F)N1CCOCC1,MEEIPPKUDVSQPY-UHFFFAOYSA-N
rxn:4:222984:194579,OC1CCN(Cc2ccc(-c3ccc(-c4cc5ccc(S(F)(F)(F)(F)F)cc5[nH]4)cc3)cc2)C1,WIFMXGNEUIACRB-UHFFFAOYSA-N
rxn:4:223062:195065,Fc1cc(C2CCNCC2)ncc1-c1cc(N=C=S)ccc1F,IDXWUZAXRJWIAK-UHFFFAOYSA-N
rxn:4:223141:205999,FC(F)(F)c1cccc(-c2ncc(-c3cncc(C4CCNCC4)c3)cn2)c1,MPEKAORIBAQMLO-UHFFFAOYSA-N
rxn:4:224013:186841,COC(=O)C(C)(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1)N(C)C,GGDXWLBEYWRRER-UHFFFAOYSA-N
rxn:4:224013:189785,COc1c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc([N+](=O)[O-])cc1C(C)(C)C,IGJLFIDPXIYVJU-UHFFFAOYSA-N
rxn:4:224390:184332,CCOC(=O)C(=O)Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)ccn1,YPZDFSKZNUKIPX-UHFFFAOYSA-N
rxn:4:224390:193482,O=C1CCN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c(F)c2)CC1,CVISPUMMJSWFHV-UHFFFAOYSA-N
rxn:4:224390:193494,O=C(c1cc(Cl)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F)N1CCCCC1,HBIOCKDFTOWVAM-UHFFFAOYSA-N
rxn:4:224751:192843,O=C(c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)ccc1F)N1CCOCC1,YJNFNYXWZBEGDY-UHFFFAOYSA-N
rxn:4:224755:192843,O=C(c1ccc(F)c(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c1)N1CCOCC1,ICEHGJUPWXUFAZ-UHFFFAOYSA-N
rxn:4:224831:188744,COc1cc(-c2ccc(-c3ncon3)cc2C(F)(F)F)ccc1C=C[N+](=O)[O-],TXKLOHJRPFYSTQ-UHFFFAOYSA-N
rxn:4:185749:225839,Fc1cccc(-c2ncc(-c3cc(OC(C(F)(F)F)C(F)(F)F)ccn3)cn2)c1,MGLSVEWKSNMHPP-UHFFFAOYSA-N
rxn:4:185754:225965,Cc1cnn(-c2ncc(-c3cncc(OC(C(F)(F)F)C(F)(F)F)c3)cc2Cl)c1,BJJIMTUYAWMJOK-UHFFFAOYSA-N
rxn:4:186550:224390,CCN(CC)Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,IPVOUEFCJPCQGN-UHFFFAOYSA-N
rxn:4:186874:224013,Fc1cc(OCCN2CCOCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,KYWQERLCGKMDJP-UHFFFAOYSA-N
rxn:4:187703:224390,CCOC(=O)Cc1nc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c(F)cc2s1,BNIDISRKWVQSNL-UHFFFAOYSA-N
rxn:4:189063:224390,CCN(C)C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,XRFWUWCXDOXMQY-UHFFFAOYSA-N
rxn:4:189618:224390,CCN(C)Cc1ccc(C)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,CWFDICZGNZBNLN-UHFFFAOYSA-N
rxn:4:192812:222857,COc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)cc(C2CCNCC2)c1,IXOKFIWPLIOKCF-UHFFFAOYSA-N
rxn:4:192840:222928,Cc1nc(N2CCC(O)CC2)ncc1-c1cc(Cl)c(-c2cccc(C(F)(F)F)c2)cn1,ICYOOFMZEGFJDP-UHFFFAOYSA-N
rxn:4:192843:222389,Fc1cc(C(F)(F)F)ccc1-c1ccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)cn1,RCKZQPXQBYWXDN-UHFFFAOYSA-N
rxn:4:192843:222957,Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc(C2CCCNC2)c1,LQHBFUZGGZFTQS-UHFFFAOYSA-N
rxn:4:192843:223005,Fc1cc(C(F)(F)F)ccc1-c1ccc(-c2ccc(C3CCNCC3)c(Cl)c2)cn1,UXDNQCZJFACXLZ-UHFFFAOYSA-N
rxn:4:192853:223242,c1cc(-c2cnc(OC3CCCCC3)s2)cc(C2CCNC2)n1,IBFWNSCBDGSMOU-UHFFFAOYSA-N
rxn:4:192876:224390,COc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cnc1C1CCC1,FVDXOEKWYWAXGH-UHFFFAOYSA-N
rxn:4:195148:223062,Fc1cc(C2CCNCC2)ncc1-c1cc(F)c(N=C=S)c(F)c1,YYBQXWMBIDOQSD-UHFFFAOYSA-N
rxn:4:195244:222984,OC1CCN(Cc2ccc(-c3cnc(C(F)(F)F)c(Cl)c3)cc2)C1,AIUXCRZSQWWVCP-UHFFFAOYSA-N
rxn:4:197044:224001,CN1CCC(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)c(Cl)c3)cc2)CC1,KKBXRPANRWDRLV-UHFFFAOYSA-N
rxn:4:197051:224001,CN1CCCC(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)c(Cl)c3)cc2)C1,AIVBCCBKPSWDEW-UHFFFAOYSA-N
rxn:4:197051:224013,CN1CCCC(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)cc2)C1,RTRCKKOBOQQHAN-UHFFFAOYSA-N
rxn:4:205983:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nn1,AQGGLXSQXQGTDW-UHFFFAOYSA-N
rxn:4:222743:192843,CC(c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc1)N1CCC(O)CC1,VWNAJAAZXGEXSM-UHFFFAOYSA-N
rxn:4:222921:192843,Cc1cc(S(=O)(=O)NC(C)C)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,AAWPUGUDSIIYQU-UHFFFAOYSA-N
rxn:4:222984:197233,OC1CCN(Cc2ccc(-c3ccc4ncc(C(F)F)cc4c3)cc2)C1,LQUCXLPWVOPFCR-UHFFFAOYSA-N
rxn:4:224013:186311,CN(C)CCOc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(F)c1,WNBQAPNRDBXSNH-UHFFFAOYSA-N
rxn:4:224013:186446,CCCN(C)C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1,BKJUWBSKVSYVOA-UHFFFAOYSA-N
rxn:4:224386:197028,CN1CCC(=O)CC1c1ccc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)cc1,ZJFDWZXADBVDBX-UHFFFAOYSA-N
rxn:4:226635:182109,c1cnc(-c2cncc(-c3ccc(C4CCC5(CC4)OCCO5)cc3)c2)cn1,DXCHUQWXIOHJBA-UHFFFAOYSA-N
rxn:4:228097:185749,CN(C)Cc1cncc(-c2cc(OC(C(F)(F)F)C(F)(F)F)ccn2)c1,GRWNYXDYBOYDTN-UHFFFAOYSA-N
rxn:4:228695:185749,CN(C)Cc1cc(-c2cc(OC(C(F)(F)F)C(F)(F)F)ccn2)cs1,XVHIFIZOYHYACO-UHFFFAOYSA-N
rxn:4:188744:226331,COc1cc(-c2ccc(C3(C#N)CC3)cc2F)ccc1C=C[N+](=O)[O-],IIIXOTXBDDHGHO-UHFFFAOYSA-N
rxn:4:188744:226336,COc1cc(-c2cc(C#N)c(C3CC3)cc2Cl)ccc1C=C[N+](=O)[O-],BCJPNCVRTOSBFC-UHFFFAOYSA-N
rxn:4:188744:226438,COc1cc(-c2cnc(C3CCCC3)cc2F)ccc1C=C[N+](=O)[O-],BSKFPRAYDBHIRM-UHFFFAOYSA-N
rxn:4:188744:226842,COc1cc(-c2cncc(C(=O)C(F)(F)F)c2)ccc1C=C[N+](=O)[O-],FXRPPLDHWVSSKG-UHFFFAOYSA-N
rxn:4:192552:224331,COc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(C)c1C(C)=O,OHMGKXWCRTZSNX-UHFFFAOYSA-N
rxn:4:192788:222819,Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1-c1ccc(NC(=O)N2CCOCC2)nc1,RXFUZOQFEGLWNS-UHFFFAOYSA-N
rxn:4:192812:222876,CC(C)(C)NC(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)cc1F,CSZHJUDGOKLDNR-UHFFFAOYSA-N
rxn:4:192812:222888,FC(F)(F)c1ccc(-c2ccc(-c3ccc(CN4CCNCC4)c(Cl)c3)nc2)cc1,RXEWOXXDNRWMEY-UHFFFAOYSA-N
rxn:4:192812:222928,Cc1nc(N2CCC(O)CC2)ncc1-c1ccc(-c2ccc(C(F)(F)F)cc2)cn1,KTIMIKKTNJMOKD-UHFFFAOYSA-N
rxn:4:192817:222975,Cc1cc(C(=O)NC2CC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,HAGRWCXGJPCSJA-UHFFFAOYSA-N
rxn:4:192817:223083,Cc1nc(N2CCC(O)C2)ncc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,JFBKNINJEPYQSU-UHFFFAOYSA-N
rxn:4:192817:223147,FC(F)(F)c1ccc(-c2ccc(-c3ccc(C4CNCCO4)cc3)cn2)cc1,YFHXTEWGVLTZHI-UHFFFAOYSA-N
rxn:4:192841:223145,O=C1CCC(c2ccc(-c3cc(Cl)c(-c4ccc(C(F)(F)F)cc4)cn3)cc2)N1,FFYWFFLTCNTYHP-UHFFFAOYSA-N
rxn:4:192843:223138,Fc1cc(C(F)(F)F)ccc1-c1ccc(-c2ccnc(C3CCNCC3)c2)cn1,YDYINVPBZIPATE-UHFFFAOYSA-N
rxn:4:192843:225172,Fc1ccc(CN2CCOCC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,SZXIOMPQLRQMJQ-UHFFFAOYSA-N
rxn:4:192843:226474,CN(C)CCOc1cncc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c1,RWAHBQKFGFAOHU-UHFFFAOYSA-N
rxn:4:192853:223241,c1ncc(C2CCNC2)cc1-c1cnc(OC2CCCCC2)s1,LYSATDHOBIMZQT-UHFFFAOYSA-N
rxn:4:196996:224013,Cc1cc(N2CCOCC2=O)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,NPKSVTMCUBODSX-UHFFFAOYSA-N
rxn:4:197017:224331,CN1CC=C(c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CC1,RYMUEOIBRVJZHO-UHFFFAOYSA-N
rxn:4:197044:224014,CN1CCC(c2ccc(-c3cnc(-c4cccc(C(F)(F)F)c4)nc3Cl)cc2)CC1,IUHGNRKWGRKPHO-UHFFFAOYSA-N
rxn:4:203242:222985,Cc1nc(C2CCCNC2)ccc1-c1cnc(-c2ccc(OC(F)(F)F)cc2)cn1,SLPCUTGEVCELRY-UHFFFAOYSA-N
rxn:4:205979:225176,FC(F)(F)c1ccc(-c2cnc(-c3ccc(CN4CCOCC4)c(Cl)c3)cn2)cc1,CHRLCHDEYIYICN-UHFFFAOYSA-N
rxn:4:205988:222993,OC1CCCCN1c1cccc(-c2ncc(-c3cccc(C(F)(F)F)c3)cn2)c1,HEJIDMMQPFPXQF-UHFFFAOYSA-N
rxn:4:205991:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc(-c2cccc(C(F)(F)F)c2)nn1,PHQNNEMBZYCXKQ-UHFFFAOYSA-N
rxn:4:206000:224689,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(Cl)c1)N1CCCCC1,QIXHHKWNFLXYQY-UHFFFAOYSA-N
rxn:4:206000:225759,CCN(C)C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F,CRBPAGSSXNAPTB-UHFFFAOYSA-N
rxn:4:223040:210224,O=C(NC1CC1)c1ccc(-c2cc([N+](=O)[O-])cc3cccnc23)cc1F,GAIQQULZFOJCGN-UHFFFAOYSA-N
rxn:4:223108:192843,CC(C)CNCc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc1,ICLXSNPQKGTKIU-UHFFFAOYSA-N
rxn:4:224013:188730,CC(=O)Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1[N+](=O)[O-],ZEZGEBNJDKDGLX-UHFFFAOYSA-N
rxn:4:224331:193845,CS(=O)(=O)N1CCC(c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CC1,UJBPKBIOAGXLSL-UHFFFAOYSA-N
rxn:4:224488:192843,CC(C)N(C(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc1)C(C)C,BWZNVZYJNFXTFL-UHFFFAOYSA-N
rxn:4:185736:225955,Cc1nccn1-c1cc(F)c(-c2cc(OCC(F)(F)F)cc([N+](=O)[O-])c2)cn1,VBMMNWYHHKAUKK-UHFFFAOYSA-N
rxn:4:186003:224331,COC(=O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(C#N)cc1OC,LETUHDPTKZNSCI-UHFFFAOYSA-N
rxn:4:186959:224390,COc1cc(/C=N/S(=O)C(C)(C)C)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,DEZWLLVWRXNTMC-XKJRVUDJSA-N
rxn:4:192792:222885,O=C(NC1CCOC1)c1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)ccn2)cc1,UNBDSBXMWCOBDD-UHFFFAOYSA-N
rxn:4:192812:222877,CC(C)(C)NC(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)cc1Cl,YMIWUKCNMUCCAK-UHFFFAOYSA-N
rxn:4:192841:222901,CCCS(=O)(=O)NCc1ccc(-c2cc(Cl)c(-c3ccc(C(F)(F)F)cc3)cn2)cc1,LBFWNKXJHIJSRB-UHFFFAOYSA-N
rxn:4:192843:223049,O=C(NC1CC1)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c(F)c1,UVXUZYMTFFRGAO-UHFFFAOYSA-N
rxn:4:192843:223053,CC(C)NC(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c(F)c1,ADXXDCKTMNGCIM-UHFFFAOYSA-N
rxn:4:192843:223145,O=C1CCC(c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4F)nc3)cc2)N1,LKDNWXDXASMPES-UHFFFAOYSA-N
rxn:4:193438:224014,CC(=O)N1CCC(c2ccc(-c3cnc(-c4cccc(C(F)(F)F)c4)nc3Cl)cc2)C1,XNUQCKPVCDYELY-UHFFFAOYSA-N
rxn:4:194402:224390,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1)N1CC2CC2C1,KLHNFRFINSCAMZ-UHFFFAOYSA-N
rxn:4:197028:222437,CN1CCC(=O)CC1c1ccc(-c2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)cc1,KUNPDJCDJNKHSE-UHFFFAOYSA-N
rxn:4:197028:224014,CN1CCC(=O)CC1c1ccc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2Cl)cc1,JBCDAEIDUIICBX-UHFFFAOYSA-N
rxn:4:197263:222841,O=C(NC1CCCC1)c1ccc(-c2cnc3cc(C(F)(F)F)ccc3c2)cc1,QFWMHWDCSIBOSE-UHFFFAOYSA-N
rxn:4:197263:222978,O=C(NC1CCC1)c1ccc(-c2cnc3cc(C(F)(F)F)ccc3c2)cc1,FBBODLSSZZJTKB-UHFFFAOYSA-N
rxn:4:203242:222935,CN(C)S(=O)(=O)NCc1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)cc1,SVNXXCYERWRLIC-UHFFFAOYSA-N
rxn:4:204140:224434,CN1CCN(Cc2cc(-c3ccc(COCc4ccccc4)cc3)cc(C(C)(C)C)c2)CC1,RZPLGEYOBZRHMF-UHFFFAOYSA-N
rxn:4:205991:223062,Fc1cc(C2CCNCC2)ncc1-c1ccc(-c2cccc(C(F)(F)F)c2)nn1,VAAXREXXDZLMAL-UHFFFAOYSA-N
rxn:4:205999:225573,COC(=O)c1cc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)cc(C2CC2)c1,ZWBYSQGUWALPFO-UHFFFAOYSA-N
rxn:4:205999:226155,CC(=O)c1cc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)cc(C2CC2)c1,YSJGRWLMNBBMCU-UHFFFAOYSA-N
rxn:4:206000:225213,CN1CCN(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c(Cl)c2)CC1,HIJHUCWUOYMDBM-UHFFFAOYSA-N
rxn:4:209566:224846,CCC1CCC(c2ccc(-c3cnc(-c4ccc(Cl)nc4)cc3C)cc2)CC1,WTUAZGCMWPXNQH-UHFFFAOYSA-N
rxn:4:211397:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cc4cnccc4[nH]3)cc2)CC1,UVVUQXHYNDDUNK-IYARVYRRSA-N
rxn:4:222889:206000,Fc1cc(CN2CCNCC2)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,JPRPGWMLVPDAOK-UHFFFAOYSA-N
rxn:4:224001:196637,Cc1cc(N2C(=O)C=CC2=O)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)c(Cl)c1,ZTIXPGXIGGARGX-UHFFFAOYSA-N
rxn:4:224013:189619,CCN(C)Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1C,KZZKLNKIHRLRMD-UHFFFAOYSA-N
rxn:4:224331:193337,FC(F)(F)c1ccc(-c2ccc(-c3ccc(Cl)c(CN4CCOCC4)c3)cn2)cc1,MOQRMUSWTISPSE-UHFFFAOYSA-N
rxn:4:225749:192843,COc1ccc(C(=O)N(C)C)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,OAGTZWDVSYGOGG-UHFFFAOYSA-N
rxn:4:225835:189912,COc1cc(CN2CCC(F)C2)ccc1-c1cnc(-c2ccc(F)cc2)nc1,ANWACGNCEGPHMH-UHFFFAOYSA-N
rxn:4:226504:205990,CON(C)C(=O)c1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc1,XXCIMXBRHHFUPI-UHFFFAOYSA-N
rxn:4:226827:188744,COc1cc(-c2ccc(C(F)(F)F)c(C)c2F)ccc1C=C[N+](=O)[O-],HAWTYFQCQLJMQW-UHFFFAOYSA-N
rxn:4:185749:225967,Cc1nccn1-c1ncc(-c2cc(OC(C(F)(F)F)C(F)(F)F)ccn2)cc1Cl,HOWBCMLRAOXTRB-UHFFFAOYSA-N
rxn:4:185749:226789,FC(F)(F)C(Oc1ccnc(-c2cnc(-c3cnccn3)nc2)c1)C(F)(F)F,QKROVAVMPVSKCC-UHFFFAOYSA-N
rxn:4:185754:225958,Cc1ccn(-c2ncc(-c3cncc(OC(C(F)(F)F)C(F)(F)F)c3)cc2Cl)n1,QOBKPLKVJPTDIP-UHFFFAOYSA-N
rxn:4:188744:226134,COc1cc(-c2cc(C#N)cc(C3CC3)c2C)ccc1C=C[N+](=O)[O-],GSUWLPQMTQOJQZ-UHFFFAOYSA-N
rxn:4:189202:225674,Fc1cc(C2CCCCC2)ncc1-c1ccc(-c2ccc(OC(F)(F)F)cc2)nc1,UAHFBZFOURNZGM-UHFFFAOYSA-N
rxn:4:189687:224013,CC(C)(C)S(=O)/N=C/c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1F,PWNKOIFLXMYRJR-VPUKRXIYSA-N
rxn:4:192799:226446,Cc1nc(C2CCOC2)ccc1-c1ccc(-c2cccc(C(F)(F)F)c2)cn1,PNJFLCVTZGAWQJ-UHFFFAOYSA-N
rxn:4:192817:222788,CC(C)(C)OC(=O)Nc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1,VJMVIZHTQRGASI-UHFFFAOYSA-N
rxn:4:192817:222806,CCCNC(=O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc([N+](=O)[O-])c1,HVTVHNCLLRPPGH-UHFFFAOYSA-N
rxn:4:192817:222986,Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C2CCCNC2)n1,SPOLPIFXYYDYRQ-UHFFFAOYSA-N
rxn:4:192817:223139,FC(F)(F)c1ccc(-c2ccc(-c3ccc(C4CCNCC4)nc3)cn2)cc1,OWPQKBMVWAPPCG-UHFFFAOYSA-N
rxn:4:192840:223064,Fc1nc(C2CCNCC2)ccc1-c1cc(Cl)c(-c2cccc(C(F)(F)F)c2)cn1,QUBNPDOUXCRTAX-UHFFFAOYSA-N
rxn:4:192843:222991,OC1CCCN(c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4F)nc3)cc2)C1,HDHPHAMYEDYFSM-UHFFFAOYSA-N
rxn:4:192843:223146,Fc1cc(C(F)(F)F)ccc1-c1ccc(-c2cccc(C3CNCCO3)c2)cn1,WFFXPCBJLCTMBL-UHFFFAOYSA-N
rxn:4:192843:224391,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,MIBKYYHGLWTFJU-UHFFFAOYSA-N
rxn:4:195034:223061,Fc1cnc(C2CCNCC2)cc1-c1ccc(N=C=S)cc1,BGHKBGDCBCVCND-UHFFFAOYSA-N
rxn:4:195071:223062,Fc1cc(N=C=S)cc(-c2cnc(C3CCNCC3)cc2F)c1,UUNUQSOLVLXOML-UHFFFAOYSA-N
rxn:4:196510:224001,Cc1nc(C2COC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)c(Cl)c1,UUNVUIHLVLWMLT-UHFFFAOYSA-N
rxn:4:197263:222396,O=C(NC1CCC(O)CC1)c1ccc(-c2cnc3cc(C(F)(F)F)ccc3c2)cc1,QFSJDJGWBWCVJX-UHFFFAOYSA-N
rxn:4:202161:223730,COc1cc(CN2CCC(N(C)C)CC2)ccc1-c1ccc(COc2cc(C)ccc2C(C)C)cc1,WWWXCFYZRDKMSS-UHFFFAOYSA-N
rxn:4:205979:223010,OC1(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)CCOCC1,UMDAULQKXVAWRS-UHFFFAOYSA-N
rxn:4:205990:222985,Cc1nc(C2CCCNC2)ccc1-c1ncc(-c2ccc(C(F)(F)F)cc2)cn1,KPJVHJRGJSPJNS-UHFFFAOYSA-N
rxn:4:205991:223008,Fc1ccc(C2CCNCC2)cc1-c1ccc(-c2cccc(C(F)(F)F)c2)nn1,MFGUUYLCGOFFKE-UHFFFAOYSA-N
rxn:4:209756:223040,Cc1nc(C2CCCC2)ncc1-c1ccc(C(=O)NC2CC2)c(F)c1,SOXITPFSWZOUFY-UHFFFAOYSA-N
rxn:4:217449:224846,CCC1CCC(c2ccc(-c3cc4[nH]ncc4nc3OC)cc2)CC1,STZCYYIFVJGAHM-UHFFFAOYSA-N
rxn:4:223062:195790,Fc1cc(C2CCNCC2)ncc1-c1cc(C2CC2)c(Cl)cn1,MGNXLUAWROUASD-UHFFFAOYSA-N
rxn:4:224013:186713,O=C(COc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1F)N1CCCC1,QMUJHXAHCWFZKV-UHFFFAOYSA-N
rxn:4:224348:192178,COc1cc(C)c([N+](=O)[O-])cc1-c1ccc(-c2cccc(C(F)(F)F)c2)nc1,FFXTXLPFHQBSTH-UHFFFAOYSA-N
rxn:4:224390:180009,O=C1CCCC1Sc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,NCPKXZACJHUBMP-UHFFFAOYSA-N
rxn:4:224390:192188,O=[N+]([O-])c1ccc(C2CC2)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,VJKANPYYGJEOFC-UHFFFAOYSA-N
rxn:4:226618:182109,c1ccc(-c2ncc(-c3ccc(C4CCC5(CC4)OCCO5)cc3)cn2)nc1,TXTBZDRDICRZTR-UHFFFAOYSA-N
rxn:4:180052:223000,Fc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1C1CCCNC1,ASKVZEFAHQRJCE-UHFFFAOYSA-N
rxn:4:180695:224390,CCC(=O)C1Cc2cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc2C1=O,CBFFRABXMJVXCD-UHFFFAOYSA-N
rxn:4:185735:225853,Cc1nccn1-c1ccc(-c2cc([N+](=O)[O-])ccc2OCC(F)(F)F)c(F)c1,XOXPYKDGIMAIJL-UHFFFAOYSA-N
rxn:4:185754:225967,Cc1nccn1-c1ncc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)cc1Cl,CKFBBEZYBCAHHR-UHFFFAOYSA-N
rxn:4:185754:226633,Cc1nc(-n2cccn2)ccc1-c1cncc(OC(C(F)(F)F)C(F)(F)F)c1,HELWTPJDNIAJGD-UHFFFAOYSA-N
rxn:4:185754:226640,Cc1ccn(-c2cncc(-c3cncc(OC(C(F)(F)F)C(F)(F)F)c3)c2)n1,UPZUENKPSBOUHZ-UHFFFAOYSA-N
rxn:4:188730:224014,CC(=O)Cc1ccc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2Cl)cc1[N+](=O)[O-],XRVHRUSPRVQRGM-UHFFFAOYSA-N
rxn:4:192812:222855,COc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)cc(C2CCCNC2)c1,ZYSOTYPCUJEVJL-UHFFFAOYSA-N
rxn:4:192812:222881,CC(C)(C)NC(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)c(F)c1,YWRIIOYDLAQVJY-UHFFFAOYSA-N
rxn:4:192842:222885,O=C(NC1CCOC1)c1ccc(-c2ccc(-c3cnc(F)c(C(F)(F)F)c3)cc2)cc1,DRCDACBLFXBBHP-UHFFFAOYSA-N
rxn:4:192843:222512,O=C(Nc1ccccc1)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc([N+](=O)[O-])c1,VMUVJUFQKOBCHY-UHFFFAOYSA-N
rxn:4:192843:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,FCUPHSYRVCUEDW-UHFFFAOYSA-N
rxn:4:192843:223132,Fc1cc(C(F)(F)F)ccc1-c1ccc(-c2cccc(N3CCNCC3)c2)cn1,YQPCRZZHBXUXTG-UHFFFAOYSA-N
rxn:4:193283:224390,O=C(c1c(F)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F)N1CCOCC1,DKVRWAOTYFXEMK-UHFFFAOYSA-N
rxn:4:195072:223062,Fc1ccc(-c2cnc(C3CCNCC3)cc2F)cc1N=C=S,BRKRIXUQACZJOS-UHFFFAOYSA-N
rxn:4:196996:224006,COc1nc2ccc(OC(F)(F)F)cc2cc1-c1ccc(N2CCOCC2=O)cc1C,FJSZNVKKLGOEAM-UHFFFAOYSA-N
rxn:4:203242:222910,CCCNS(=O)(=O)c1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)c(C)c1,RTIMJXQRFUAOBC-UHFFFAOYSA-N
rxn:4:203242:223007,Fc1cc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)cc(C2CCNCC2)c1,PFCDLYDSERDXAB-UHFFFAOYSA-N
rxn:4:203242:223170,FC(F)(F)Oc1ccc(-c2cnc(-c3cnc(C4CCCNC4)nc3)cn2)cc1,KAMBGFJZXCNRIB-UHFFFAOYSA-N
rxn:4:205601:224848,CC[C@H]1CC[C@H](c2ccc(-c3cccc(CN(C)C)n3)cc2)CC1,APZAZZGVYUIKTN-IYARVYRRSA-N
rxn:4:205979:223018,CC1(C)Oc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)cn3)cc2NC1=O,VOAFKNKQBPQSGK-UHFFFAOYSA-N
rxn:4:205980:223071,CCS(=O)(=O)NCc1ccc(-c2cnc(-c3cccc(C(F)(F)F)c3)cn2)cc1,LVMIFNIGCNIFKS-UHFFFAOYSA-N
rxn:4:205999:225998,COC(=O)c1cc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)cc([N+](=O)[O-])c1,FQFFUKONJKDWKU-UHFFFAOYSA-N
rxn:4:206000:222913,O=S(=O)(NCc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1)C1CC1,JLSGSZFRMXTYGW-UHFFFAOYSA-N
rxn:4:210666:223040,CC(C)n1cc(-c2ccc(C(=O)NC3CC3)c(F)c2)c2cncc(F)c21,BPQBKHAABZCZGL-UHFFFAOYSA-N
rxn:4:222808:205999,CC(C)NC(=O)c1cc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)cc([N+](=O)[O-])c1,DFEAWZFOCXXUIK-UHFFFAOYSA-N
rxn:4:222927:203242,Cc1nc(N2CCCCC2O)ncc1-c1cnc(-c2ccc(OC(F)(F)F)cc2)cn1,RMASCRYIDCNJMO-UHFFFAOYSA-N
rxn:4:222998:203242,Fc1cc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)cc(C2CCCNC2)c1,LFNPKSNBCBVMPB-UHFFFAOYSA-N
rxn:4:223274:188744,CNC(=O)c1ccc(-c2ccc(C=C[N+](=O)[O-])c(OC)c2)c(Cl)c1,QGDMWNNMILRSJZ-UHFFFAOYSA-N
rxn:4:224013:187044,FC(F)(F)c1ccc(-c2ncc(-c3ccc(CCCN4CCOCC4)cc3)c(Cl)n2)cc1,UICUFZZHFSUWIN-UHFFFAOYSA-N
rxn:4:224325:203242,CS(=O)(=O)N1CC=C(c2ccc(-c3cnc(-c4ccc(OC(F)(F)F)cc4)cn3)cc2)CC1,KFSKGHSWVKEAHG-UHFFFAOYSA-N
rxn:4:224331:186328,CN(C)CCOc1cc(F)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F,ZXFHEHWJIFHWMW-UHFFFAOYSA-N
rxn:4:226623:182360,O=C1CC(C2CCCOC2)Oc2ccc(-c3cnc(-c4cccnc4)nc3)cc21,ABCMWVYJAXDORC-UHFFFAOYSA-N
rxn:4:180052:223146,FC(F)(F)c1ccc(-c2ccc(-c3cccc(C4CNCCO4)c3)cc2)cc1,CBPWZJVGTDSJPB-UHFFFAOYSA-N
rxn:4:185767:225941,COCCOc1cc(-c2cnc(C3CC3)c(C(F)(F)F)c2)cnc1Cl,NQZFIWCFAAQOPA-UHFFFAOYSA-N
rxn:4:189202:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc(-c2ccc(OC(F)(F)F)cc2)nc1,CXTOWUVDPFINQZ-UHFFFAOYSA-N
rxn:4:189202:223071,CCS(=O)(=O)NCc1ccc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)cc1,NRBJBNACMHDHFQ-UHFFFAOYSA-N
rxn:4:190277:224013,Cc1cc(CC(=O)N2CCCC(F)(F)C2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,UJTQTEXUQBUOEZ-UHFFFAOYSA-N
rxn:4:192816:223146,FC(F)(F)c1cccc(-c2ccc(-c3cccc(C4CNCCO4)c3)cn2)c1,MTKWJKLSWXSUGF-UHFFFAOYSA-N
rxn:4:192817:223044,CC(C)NC(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1F,ZRXXWNPJIZFFJX-UHFFFAOYSA-N
rxn:4:193154:224331,FC(F)(F)c1ccc(-c2ccc(-c3ccc(CN4CCCC4)c(Cl)c3)cn2)cc1,UJFIHVBJGUPIMZ-UHFFFAOYSA-N
rxn:4:195188:223062,O=[N+]([O-])c1cc(F)cc(-c2cnc(C3CCNCC3)cc2F)c1F,OYILURLHGVKHSI-UHFFFAOYSA-N
rxn:4:196954:224331,CN1CCC(c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)C1,JGYZFUSHBUVXEX-UHFFFAOYSA-N
rxn:4:197263:222394,O=C(N[C@H]1CC[C@H](O)CC1)c1ccc(-c2cnc3cc(C(F)(F)F)ccc3c2)cc1,QFSJDJGWBWCVJX-MXVIHJGJSA-N
rxn:4:203241:222985,Cc1nc(C2CCCNC2)ccc1-c1cnc(-c2cccc(OC(F)(F)F)c2)cn1,OILTWZKWRAFUPR-UHFFFAOYSA-N
rxn:4:203242:222913,O=S(=O)(NCc1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)cc1)C1CC1,VWCITJVAYOXDHI-UHFFFAOYSA-N
rxn:4:203242:223004,Fc1cc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)ccc1C1CCNCC1,FTTKLGRKXGBGHS-UHFFFAOYSA-N
rxn:4:203242:223694,CCN1CCN(S(=O)(=O)c2cc(-c3cnc(-c4ccc(OC(F)(F)F)cc4)cn3)c(F)cc2C)CC1,WKZHVFDHRYLQFO-UHFFFAOYSA-N
rxn:4:203242:225108,CCN(CC)C(=O)c1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)c(F)c1,FNIMFGGJGMQSBT-UHFFFAOYSA-N
rxn:4:203242:225217,CC1CCCN(c2cc(F)c(-c3cnc(-c4ccc(OC(F)(F)F)cc4)cn3)cn2)C1,FJKGLCZKBLETCF-UHFFFAOYSA-N
rxn:4:205990:222877,CC(C)(C)NC(=O)c1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc1Cl,MEXJCZRENWVGIY-UHFFFAOYSA-N
rxn:4:206953:224013,CN(C)C=C1CCN(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)cc2)C1=O,UPXSEAJYPSKSOH-UHFFFAOYSA-N
rxn:4:210209:223040,COc1cc(-c2ccc(C(=O)NC3CC3)c(F)c2)cn2ncc(Cl)c12,BQXBDMFGQMFIKV-UHFFFAOYSA-N
rxn:4:222885:203242,O=C(NC1CCOC1)c1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)cc1,JYFYBXYBRPROLX-UHFFFAOYSA-N
rxn:4:223062:195076,O=[N+]([O-])c1cc(-c2cnc(C3CCNCC3)cc2F)ccc1Cl,VXENCJKAQCLMIV-UHFFFAOYSA-N
rxn:4:223139:206000,FC(F)(F)c1ccc(-c2ncc(-c3ccc(C4CCNCC4)nc3)cn2)cc1,JFUGVFNOVZPLRE-UHFFFAOYSA-N
rxn:4:224000:186763,COc1ccc(CCN2CCC2)cc1-c1cnc(-c2cccc(C(F)(F)F)c2)c(Cl)c1,UYKSGOJIWSUFAL-UHFFFAOYSA-N
rxn:4:224331:185979,COC(=O)Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc([N+](=O)[O-])c1,JDSZYIJKNHSNST-UHFFFAOYSA-N
rxn:4:224331:192861,CC(=O)c1ccc(N(C)C)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1,XNWBSKXZKIOMTM-UHFFFAOYSA-N
rxn:4:224764:203242,O=C(c1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)c(F)c1)N1CCOCC1,OXCFQWPLNSJCLA-UHFFFAOYSA-N
rxn:4:225168:203242,Fc1cc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)ccc1CN1CCOCC1,RJDIUOMZGVHTTD-UHFFFAOYSA-N
rxn:4:225631:203242,CN1CCN(c2ccc(-c3cnc(-c4ccc(OC(F)(F)F)cc4)cn3)cc2)CC1,UFVWDNNZCSSXGL-UHFFFAOYSA-N
rxn:4:184829:224331,CCOc1cc(C(=O)N(C)CC)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,UTZARTGIORFMNJ-UHFFFAOYSA-N
rxn:4:185741:225955,Cc1nccn1-c1cc(F)c(-c2ccc(OCC(F)(F)C(F)(F)F)nc2)cn1,XIUHETVXZBGUMR-UHFFFAOYSA-N
rxn:4:185749:227424,FC(F)(F)C(Oc1ccnc(-c2ccc(-c3ccsc3)nc2)c1)C(F)(F)F,CBKLODFFLGVSFI-UHFFFAOYSA-N
rxn:4:188744:223200,COc1cc(-c2ccc(C3CCNC3)cc2)ccc1C=C[N+](=O)[O-],IVGBKPINWBRBJF-UHFFFAOYSA-N
rxn:4:188744:225601,COc1cc(-c2ccc(C3(C#N)CCC3)cc2F)ccc1C=C[N+](=O)[O-],LJYFDCPXSHHMLG-UHFFFAOYSA-N
rxn:4:188744:228864,CCOc1ncc(-c2ccc(C=C[N+](=O)[O-])c(OC)c2)cn1,CGDAGCQZQKWIGN-UHFFFAOYSA-N
rxn:4:189448:225224,COC1CN(C(=O)c2ccc(-c3cnc(-c4ccc(C)cc4)nc3Cl)c(Cl)c2)C1,WJJOFUOLSDHFGA-UHFFFAOYSA-N
rxn:4:189792:224013,O=C(CN1CCOCC1)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1,RUQNLHVTEIQHSV-UHFFFAOYSA-N
rxn:4:191260:226438,C#Cc1cc(-c2cnc(C3CCCC3)cc2F)cc(C#C)n1,QXRBPXSLJJWYPT-UHFFFAOYSA-N
rxn:4:192817:222841,O=C(NC1CCCC1)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,DZCIMMXAVBPDNU-UHFFFAOYSA-N
rxn:4:192843:224669,CN1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4F)nc3)c(F)c2)CC1,YZMWNFQGZWEMLT-UHFFFAOYSA-N
rxn:4:192847:223312,c1cc(-c2ccc(C3CNC3)cc2)ncc1OC1CCCC1,MFNNGCITZLNENS-UHFFFAOYSA-N
rxn:4:192850:223240,c1cc(OC2CCCC2)cc(-c2ccc(C3CCNC3)nc2)n1,AHPGZYDXBXAGEC-UHFFFAOYSA-N
rxn:4:192857:223312,c1cc(C2CNC2)ccc1-c1ccc(OC2CCCC2)nc1,DOXKUKRRNQKHOP-UHFFFAOYSA-N
rxn:4:192880:223280,Clc1c(-c2cnc(C3CCNC3)nc2)ccnc1OC1CCCC1,RQHGASTUMBZCPD-UHFFFAOYSA-N
rxn:4:203242:222864,CC(C)NCCOc1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)cc1F,WRLCHAOIQQWIKI-UHFFFAOYSA-N
rxn:4:203242:223062,Fc1cc(C2CCNCC2)ncc1-c1cnc(-c2ccc(OC(F)(F)F)cc2)cn1,DVGHBKAHDCUFSD-UHFFFAOYSA-N
rxn:4:203242:225178,Fc1cc(CN2CCOCC2)ccc1-c1cnc(-c2ccc(OC(F)(F)F)cc2)cn1,PQRBVJTUJLJIGB-UHFFFAOYSA-N
rxn:4:203242:225724,CN(C)CCOc1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)cc1F,HYLBMQKYRRYFRU-UHFFFAOYSA-N
rxn:4:206006:222985,Cc1nc(C2CCCNC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,ZWOOZXIISJKOSU-UHFFFAOYSA-N
rxn:4:222402:203242,CCCNC(=O)Nc1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)cc1,OUPRNINERYJKOR-UHFFFAOYSA-N
rxn:4:222795:203242,O=C(Nc1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)cc1)N1CCOCC1,UHMDLKZHVGXWIM-UHFFFAOYSA-N
rxn:4:223001:203242,Fc1ccc(C2CCCNC2)cc1-c1cnc(-c2ccc(OC(F)(F)F)cc2)cn1,XHBFWSXUMKAPTJ-UHFFFAOYSA-N
rxn:4:223003:203242,FC(F)(F)Oc1ccc(-c2cnc(-c3ccc(Cl)c(C4CCNCC4)c3)cn2)cc1,WHYUZRMVMDDWST-UHFFFAOYSA-N
rxn:4:224013:186347,CC(C)COc1c(F)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1[N+](=O)[O-],YSXNOBRPTAXBHP-UHFFFAOYSA-N
rxn:4:224013:188893,COC(=O)c1cc(C)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1[N+](=O)[O-],ICPMXESKDUWSPT-UHFFFAOYSA-N
rxn:4:224331:196637,Cc1cc(N2C(=O)C=CC2=O)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,IQFAKRDNTACQAL-UHFFFAOYSA-N
rxn:4:224390:196882,O=C1CC(=O)CC(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cn2)C1,YONNGTYDVDSARX-UHFFFAOYSA-N
rxn:4:224846:196954,CCC1CCC(c2ccc(-c3ccc(C4CCN(C)C4)cc3)cc2)CC1,PXMBKCOEGQMEKB-UHFFFAOYSA-N
rxn:4:225683:203242,Cc1nc(C2CCCOC2)ccc1-c1cnc(-c2ccc(OC(F)(F)F)cc2)cn1,YMAFEPVIFMCRBT-UHFFFAOYSA-N
rxn:4:226349:197028,CN1CCC(=O)CC1c1ccc(-c2cc(F)cc(OC(C)(C)C)c2)cc1,BJWJKXGHMGOTMM-UHFFFAOYSA-N
rxn:4:185750:225967,Cc1nccn1-c1ncc(-c2ccc(OC(C(F)(F)F)C(F)(F)F)cn2)cc1Cl,PCVKGRZCICHHGE-UHFFFAOYSA-N
rxn:4:185754:225964,FC(F)(F)C(Oc1cncc(-c2cnc(-c3cncnc3)c(Cl)c2)c1)C(F)(F)F,AWIRXAPUELVUFY-UHFFFAOYSA-N
rxn:4:188742:223312,COc1ccc(-c2ccc(C3CNC3)cc2)cc1C=C[N+](=O)[O-],QJWAHQXHFUONBO-UHFFFAOYSA-N
rxn:4:192812:223115,CC(=O)NCCc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)cc1,INVAGTOIDDKHQG-UHFFFAOYSA-N
rxn:4:192812:223145,O=C1CCC(c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)N1,XKNYALHMPLHEOV-UHFFFAOYSA-N
rxn:4:192812:223146,FC(F)(F)c1ccc(-c2ccc(-c3cccc(C4CNCCO4)c3)nc2)cc1,LSHZDXWYLQMZGZ-UHFFFAOYSA-N
rxn:4:192817:222927,Cc1nc(N2CCCCC2O)ncc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,PYFRZPAYBHWNTI-UHFFFAOYSA-N
rxn:4:192841:222846,N#Cc1ccc(C2CCCNC2)cc1-c1cc(Cl)c(-c2ccc(C(F)(F)F)cc2)cn1,UIUVIJZXWXUYFW-UHFFFAOYSA-N
rxn:4:192843:225342,CN(C)C(=O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc([N+](=O)[O-])c1,YZKBHUWWDPGVSX-UHFFFAOYSA-N
rxn:4:192847:223307,c1cc(-c2ccc3c(c2)CCNC3)ncc1OC1CCCC1,UPKNDNQTUWDXPA-UHFFFAOYSA-N
rxn:4:192850:223279,c1cc(OC2CCCC2)cc(-c2cnc(C3CCCN3)nc2)n1,YKUQONRWXGFXJJ-UHFFFAOYSA-N
rxn:4:192850:223307,c1cc(OC2CCCC2)cc(-c2ccc3c(c2)CCNC3)n1,SKMAKHAWNDPTNG-UHFFFAOYSA-N
rxn:4:192881:223306,Fc1nc(OC2CCCC2)ccc1-c1ccc2c(c1)CNCC2,XEXNPYXYCNZUFO-UHFFFAOYSA-N
rxn:4:194439:224386,CC(C)C(=O)N1CCc2cc(-c3cnc(-c4cccc(C(F)(F)F)c4)nc3)ccc21,NGRSLBGBOITEKL-UHFFFAOYSA-N
rxn:4:196636:224331,Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1N1C(=O)C=CC1=O,NLRCWAILUSMHAX-UHFFFAOYSA-N
rxn:4:203242:222818,COC(=O)c1cc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)c(F)cc1NC(C)=O,PSFWYZVPYYAPRF-UHFFFAOYSA-N
rxn:4:203242:222872,COc1cc(C(=O)NC2CC2)ccc1-c1cnc(-c2ccc(OC(F)(F)F)cc2)cn1,IIKRXQDQOCPPAM-UHFFFAOYSA-N
rxn:4:203242:222987,Cc1nc(C2CCNCC2)ccc1-c1cnc(-c2ccc(OC(F)(F)F)cc2)cn1,KKRYTZYKSIBGES-UHFFFAOYSA-N
rxn:4:203242:222992,OC1CCCCN1c1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)cc1,WBMILJCUBRGIMX-UHFFFAOYSA-N
rxn:4:203242:223147,FC(F)(F)Oc1ccc(-c2cnc(-c3ccc(C4CNCCO4)cc3)cn2)cc1,PKEKOZQDHQFCJM-UHFFFAOYSA-N
rxn:4:205979:225105,CCN(CC)C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)cc1F,RRWJROWFYHFYLT-UHFFFAOYSA-N
rxn:4:205980:223083,Cc1nc(N2CCC(O)C2)ncc1-c1cnc(-c2cccc(C(F)(F)F)c2)cn1,GZXXCYIVZGKMOJ-UHFFFAOYSA-N
rxn:4:205990:225213,CN1CCN(c2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)c(Cl)c2)CC1,ZTRWWHDAGZUJPI-UHFFFAOYSA-N
rxn:4:206006:222855,COc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc(C2CCCNC2)c1,POEWZFUEPPYGAB-UHFFFAOYSA-N
rxn:4:223000:203242,Fc1cc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)ccc1C1CCCNC1,JVTCVLGXDJDPLT-UHFFFAOYSA-N
rxn:4:224286:203242,FC(F)(F)Oc1ccc(-c2cnc(-c3ccc(OCCN4CCOCC4)c(Cl)c3)cn2)cc1,UNUVEURHCDRKEE-UHFFFAOYSA-N
rxn:4:224390:191925,CC(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc([N+](=O)[O-])c1,WKZMALJBBCFZCH-UHFFFAOYSA-N
rxn:4:224660:206000,CN1CCN(C(=O)c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)CC1,HSKSBTLWRWXVNJ-UHFFFAOYSA-N
rxn:4:225008:203242,COC1CCN(c2ccc(-c3cnc(-c4ccc(OC(F)(F)F)cc4)cn3)cc2)CC1,LXNFNZPXCZFPHV-UHFFFAOYSA-N
rxn:4:225456:205999,CN1CCC(c2ccc(-c3cnc(-c4cccc(C(F)(F)F)c4)nc3)cc2)CC1,VUASTDDYVDBQTI-UHFFFAOYSA-N
rxn:4:180052:223062,Fc1cc(C2CCNCC2)ncc1-c1ccc(-c2ccc(C(F)(F)F)cc2)cc1,UIGSFVVAEVZDRR-UHFFFAOYSA-N
rxn:4:182176:222773,O=C(NC1CCOCC1)c1ccc(-c2ccc3cc(C(F)(F)F)ccc3c2)cc1,ONROFGREGHPFER-UHFFFAOYSA-N
rxn:4:190094:222689,O=C(Nc1ccc(Cl)cn1)c1ccc(-c2cccc(CCN3CCCCC3)c2)cc1,OKSDEPDLCYGUFI-UHFFFAOYSA-N
rxn:4:192769:222937,O=C(NCC(F)(F)F)c1ccc(-c2ccc(-c3cccc([N+](=O)[O-])c3)cc2)cc1,XMSTZXGECSNGRW-UHFFFAOYSA-N
rxn:4:192816:222855,COc1cc(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)cc(C2CCCNC2)c1,CEFXSIALNMIMKB-UHFFFAOYSA-N
rxn:4:192842:223142,Fc1ncc(-c2ccc(-c3ccc(C4CCCNC4)nc3)cc2)cc1C(F)(F)F,IXTCXJBYRIFUSC-UHFFFAOYSA-N
rxn:4:192843:225593,Fc1cc(CN2CCCC2)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c1,YTCWPSNYDBVIRP-UHFFFAOYSA-N
rxn:4:192850:223311,c1cc(-c2cc(OC3CCCC3)ccn2)cc(C2CNC2)c1,ARRGAHZDQOPNOA-UHFFFAOYSA-N
rxn:4:192880:223306,Clc1c(-c2ccc3c(c2)CNCC3)ccnc1OC1CCCC1,NMCYFVOKKOVORM-UHFFFAOYSA-N
rxn:4:192881:223307,Fc1nc(OC2CCCC2)ccc1-c1ccc2c(c1)CCNC2,MCUQGXRFHJHJRH-UHFFFAOYSA-N
rxn:4:192882:223312,Clc1cc(-c2ccc(C3CNC3)cc2)cnc1OC1CCCC1,PQPJDMZPVYRQMJ-UHFFFAOYSA-N
rxn:4:196453:222511,O=C(NC1CCCCC1)c1cc(-c2ccc(-c3ccc(F)cc3F)nc2)cc([N+](=O)[O-])c1,VETNDVJEHBKNIC-UHFFFAOYSA-N
rxn:4:196883:224013,O=C1CC(=O)CC(c2cncc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)c2)C1,LLFRHVHCMWCVPW-UHFFFAOYSA-N
rxn:4:203242:222698,O=C(c1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)cc1Cl)N1CCC(O)CC1,LFNJPENEBMAHDQ-UHFFFAOYSA-N
rxn:4:203242:222773,O=C(NC1CCOCC1)c1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)cc1,PCHVBUKLLXSPFS-UHFFFAOYSA-N
rxn:4:203242:222974,CC(C)(C)NC(=O)c1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)cc1,UQOPKFPGJNPCJX-UHFFFAOYSA-N
rxn:4:203242:222999,FC(F)(F)Oc1ccc(-c2cnc(-c3cc(Cl)cc(C4CCCNC4)c3)cn2)cc1,SIHIZBYSIQGSEI-UHFFFAOYSA-N
rxn:4:203242:223127,Fc1cc(CNC2CC2)ccc1-c1cnc(-c2ccc(OC(F)(F)F)cc2)cn1,DRUNZERXCFMFHB-UHFFFAOYSA-N
rxn:4:203242:225825,CN1CCN(c2ccc(-c3cnc(-c4ccc(OC(F)(F)F)cc4)cn3)cn2)CC1,CJRPVKHZDOKVEG-UHFFFAOYSA-N
rxn:4:205999:222992,OC1CCCCN1c1ccc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)cc1,UXPZTXSKIOKNSW-UHFFFAOYSA-N
rxn:4:210661:223040,CC(C)n1c(Cl)nc2c(-c3ccc(C(=O)NC4CC4)c(F)c3)cccc21,NQQYBKKGGJXRIF-UHFFFAOYSA-N
rxn:4:222980:203242,FC(F)(F)Oc1ccc(-c2cnc(-c3ccc(CN4CCNCC4)cc3)cn2)cc1,PLWHOWMPWLBOQW-UHFFFAOYSA-N
rxn:4:223040:205264,Cc1cc([N+](=O)[O-])cc(-c2ccc(C(=O)NC3CC3)c(F)c2)c1C#N,AECMEXYPPFWKML-UHFFFAOYSA-N
rxn:4:223062:195300,COc1cc(-c2cnc(C3CCNCC3)cc2F)ncc1Cl,CLSBMCQHFZTTPF-UHFFFAOYSA-N
rxn:4:223199:203242,FC(F)(F)Oc1ccc(-c2cnc(-c3cccc(C4CCNC4)c3)cn2)cc1,ORGGKLKFKRQTGV-UHFFFAOYSA-N
rxn:4:223421:185749,CNC(C)c1ccc(-c2cc(OC(C(F)(F)F)C(F)(F)F)ccn2)s1,FNCRNPYTVGFNSH-UHFFFAOYSA-N
rxn:4:224013:189227,O=C(ON1C(=O)CCC1=O)c1c(F)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1F,YTQYKIXRIUYRTQ-UHFFFAOYSA-N
rxn:4:224331:186239,Cc1cc(OCCC#N)cc(C)c1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,DWKIRPUBJWYADS-UHFFFAOYSA-N
rxn:4:226643:188744,COc1cc(-c2ccc(N3CCOCC3)nc2)ccc1C=C[N+](=O)[O-],PODWLYKGUFDBQB-UHFFFAOYSA-N
rxn:4:186815:224013,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(OC(F)(F)F)c1)N1CCOCC1,LPGKYMXDXXKUBE-UHFFFAOYSA-N
rxn:4:188744:226658,COc1cc(-c2ccc(N3CCCC3)nc2F)ccc1C=C[N+](=O)[O-],QHSHQLDQGMZGST-UHFFFAOYSA-N
rxn:4:189202:223146,FC(F)(F)Oc1ccc(-c2ccc(-c3cccc(C4CNCCO4)c3)cn2)cc1,UPYQKDQAKUOKNH-UHFFFAOYSA-N
rxn:4:189770:224386,CN(C)CC1(c2ccc(-c3cnc(-c4cccc(C(F)(F)F)c4)nc3)cc2)CC1,MDBQOWKRVPPLJF-UHFFFAOYSA-N
rxn:4:192843:223027,CCCNC(=O)c1cc(F)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c1,CYBYYKVXSNFPQE-UHFFFAOYSA-N
rxn:4:192847:223311,c1cc(-c2ccc(OC3CCCC3)cn2)cc(C2CNC2)c1,KVSJSRKUODHZNG-UHFFFAOYSA-N
rxn:4:192872:223306,c1cc(SC2CCCC2)ncc1-c1ccc2c(c1)CNCC2,VAZJQXUGSXNCDT-UHFFFAOYSA-N
rxn:4:192873:222689,Cc1cc(C(=O)N(C)C)ccc1-c1ccc(C(=O)Nc2ccc(Cl)cn2)cc1,JLLUGLBHHZZLRG-UHFFFAOYSA-N
rxn:4:192876:223313,COc1cc(-c2ccc(C3(O)CC3)cc2)cnc1C1CCC1,FZWDSRNDHZMYOV-UHFFFAOYSA-N
rxn:4:192880:223312,Clc1c(-c2ccc(C3CNC3)cc2)ccnc1OC1CCCC1,XMDQLBPIUJKYJH-UHFFFAOYSA-N
rxn:4:196477:222709,CC(C)(C)NC(=O)c1cc(-c2ccc(-c3ccc(F)c(F)c3)nc2)cc([N+](=O)[O-])c1,KEERTKBHYXZYDM-UHFFFAOYSA-N
rxn:4:196882:223966,O=C1CC(=O)CC(c2ccc(-c3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)cn2)C1,CUNUKTYWIJJRIP-UHFFFAOYSA-N
rxn:4:197028:223440,CN1CCC(=O)CC1c1ccc(-c2ccc(C3CC3)[nH]2)cc1,HNWZRNSRDXZXRT-UHFFFAOYSA-N
rxn:4:197263:222984,OC1CCN(Cc2ccc(-c3cnc4cc(C(F)(F)F)ccc4c3)cc2)C1,YYDPSUQILIUOJQ-UHFFFAOYSA-N
rxn:4:203242:222978,O=C(NC1CCC1)c1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)cc1,USMKGNLSYGKARD-UHFFFAOYSA-N
rxn:4:203242:223110,CC(C)(C)NCc1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)cc1,JOQRBWNXKRFKIZ-UHFFFAOYSA-N
rxn:4:203242:224397,O=C1CCN(S(=O)(=O)c2ccc(-c3cnc(-c4ccc(OC(F)(F)F)cc4)cn3)cc2)CC1,RYHCGSLSZCHWOQ-UHFFFAOYSA-N
rxn:4:203242:224718,FC(F)(F)Oc1ccc(-c2cnc(-c3ccc(OCCN4CCOCC4)nc3)cn2)cc1,MDJQBFYVVBEXHC-UHFFFAOYSA-N
rxn:4:205979:224682,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)cc1Cl)N1CCCCC1,CXRYGFYGLADUIF-UHFFFAOYSA-N
rxn:4:205983:222968,CC(C)CNC(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nn2)cc1,ICUDUDZSYXTKDZ-UHFFFAOYSA-N
rxn:4:207397:223040,O=C(NC1CC1)c1ccc(-c2ccc3c(c2)ncn3CC2CC2)cc1F,QVQZZIFKNFYBFX-UHFFFAOYSA-N
rxn:4:210074:224941,FC(F)(F)c1ccn2cc(-c3ccc(CCN4CCOCC4)cc3)nc2c1,OUYOYTTYBKEFPO-UHFFFAOYSA-N
rxn:4:210572:223040,CC(=O)c1c[nH]c2c(C)c(-c3ccc(C(=O)NC4CC4)c(F)c3)cnc12,OTQHQDCLJJBLNS-UHFFFAOYSA-N
rxn:4:222908:203242,CC(C)(C)OC(=O)Nc1cncc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)c1,HCABMPWBXHYOKD-UHFFFAOYSA-N
rxn:4:222935:205983,CN(C)S(=O)(=O)NCc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nn2)cc1,AHNUHJLMFQKMCZ-UHFFFAOYSA-N
rxn:4:223040:209287,CC(C)(C)c1ncc(-c2ccc(C(=O)NC3CC3)c(F)c2)cn1,GHHHPPFGHJMLJA-UHFFFAOYSA-N
rxn:4:224331:184812,CCN(CC)CCc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,MDPWETPPPFGWPI-UHFFFAOYSA-N
rxn:4:224390:183230,O=C1CC2(CCC2)Oc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc21,XQJRFMKKNBHWHF-UHFFFAOYSA-N
rxn:4:224758:192843,O=C(c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc1Cl)N1CCOCC1,QHXOMSVRTTUFRN-UHFFFAOYSA-N
rxn:4:225228:203242,CN1CCN(c2ccc(-c3cnc(-c4ccc(OC(F)(F)F)cc4)cn3)c(F)c2)CC1,YASAXKMXBVGCNM-UHFFFAOYSA-N
rxn:4:225456:203242,CN1CCC(c2ccc(-c3cnc(-c4ccc(OC(F)(F)F)cc4)cn3)cc2)CC1,BZPUDAKXOYAAJF-UHFFFAOYSA-N
rxn:4:185581:226038,COc1cc(C(F)(F)F)c(F)cc1-c1ccc(-c2coc3cc(OCCN4CCOCC4)ccc3c2=O)cc1,ZOXBCXPIHLNWGJ-UHFFFAOYSA-N
rxn:4:185735:225955,Cc1nccn1-c1cc(F)c(-c2cc([N+](=O)[O-])ccc2OCC(F)(F)F)cn1,QDYPHINMKDMLIO-UHFFFAOYSA-N
rxn:4:186186:224331,COC(=O)Cc1cc(C)c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(C#N)c1,SMYSLGWLFBLPLX-UHFFFAOYSA-N
rxn:4:188744:226327,COc1cc(-c2ccc(C3(C#N)CC3)cc2Cl)ccc1C=C[N+](=O)[O-],KTHRQPHJDJIUAT-UHFFFAOYSA-N
rxn:4:192816:222864,CC(C)NCCOc1ccc(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)cc1F,LKZSQKFNJXEYDO-UHFFFAOYSA-N
rxn:4:192817:222887,O=C(c1cccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1)N1CCNCC1,QWYNRSKOTBJJKH-UHFFFAOYSA-N
rxn:4:192817:223142,FC(F)(F)c1ccc(-c2ccc(-c3ccc(C4CCCNC4)nc3)cn2)cc1,KZTAOWCVUUAOQZ-UHFFFAOYSA-N
rxn:4:192841:223139,FC(F)(F)c1ccc(-c2cnc(-c3ccc(C4CCNCC4)nc3)cc2Cl)cc1,XGLCJZOVSLIRFD-UHFFFAOYSA-N
rxn:4:192843:222934,CCNC(=O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc([N+](=O)[O-])c1,NCELIAUVWNGVNI-UHFFFAOYSA-N
rxn:4:192843:223001,Fc1ccc(C2CCCNC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,KASPRQUNMGFBAO-UHFFFAOYSA-N
rxn:4:192850:223312,c1cc(OC2CCCC2)cc(-c2ccc(C3CNC3)cc2)n1,WMYYPQODPWLZFV-UHFFFAOYSA-N
rxn:4:192857:223224,CCNC(=O)c1ccc(-c2ccc(OC3CCCC3)nc2)cc1,FTJAKZHVCXLKEU-UHFFFAOYSA-N
rxn:4:192864:223311,c1cc(-c2cncc(OC3CCCC3)c2)cc(C2CNC2)c1,CYGURBUEZWEKCX-UHFFFAOYSA-N
rxn:4:192884:222671,Cc1cc(C(=O)N(C)C)c(F)cc1-c1ccc(C(=O)Nc2cccc(Cl)c2)cc1,UMWZYGKTFQEIEP-UHFFFAOYSA-N
rxn:4:197248:222841,O=C(NC1CCCC1)c1ccc(-c2ccc3cc(C(F)(F)F)cnc3c2)cc1,AYPYKNJDSXLNFG-UHFFFAOYSA-N
rxn:4:203242:222397,O=C(NCCc1c[nH]cn1)c1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)cc1,SIODTFHUWLASDG-UHFFFAOYSA-N
rxn:4:203242:224585,CC1CCN(C(=O)c2ccc(-c3cnc(-c4ccc(OC(F)(F)F)cc4)cn3)cc2)CC1,NOHRIKDRYDGPBP-UHFFFAOYSA-N
rxn:4:203242:225106,CCN(CC)C(=O)c1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)cc1Cl,QHHHNROVLQNDIV-UHFFFAOYSA-N
rxn:4:203242:225709,CN(C)CCCOc1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)cn1,KWJHHUJFFJRCAX-UHFFFAOYSA-N
rxn:4:205786:222935,CN(C)S(=O)(=O)NCc1ccc(-c2cn(-c3ccc(C(F)(F)F)cc3)cn2)cc1,MPAFQCRCKYNFOS-UHFFFAOYSA-N
rxn:4:205979:222913,O=S(=O)(NCc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)cc1)C1CC1,GUZNVMAYFMWRAC-UHFFFAOYSA-N
rxn:4:205979:222927,Cc1nc(N2CCCCC2O)ncc1-c1cnc(-c2ccc(C(F)(F)F)cc2)cn1,FZEKFNMMGWPYRZ-UHFFFAOYSA-N
rxn:4:205988:223023,CN(C)C(=O)NCc1ccc(-c2ncc(-c3cccc(C(F)(F)F)c3)cn2)cc1,CYBBYIHMOWMAOC-UHFFFAOYSA-N
rxn:4:210599:223040,O=C(NC1CC1)c1ccc(-c2ccc3nc(C4CC4)nc(Cl)c3c2)cc1F,KREPNOOJLYAMBS-UHFFFAOYSA-N
rxn:4:222876:203242,CC(C)(C)NC(=O)c1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)cc1F,KHVYAVUMIOEIAI-UHFFFAOYSA-N
rxn:4:223040:209785,O=C(NC1CC1)c1ccc(-c2ccc(N3CCC(F)(F)CC3)nc2)cc1F,ITWMAEZJKPYMFW-UHFFFAOYSA-N
rxn:4:224001:197855,O=C1c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)c(Cl)c3)cc2CN1C1CCOC1,VWMLHRILBUAJGI-UHFFFAOYSA-N
rxn:4:224390:186723,CCOC(=O)c1c(-c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2)noc1C,CQPBCKGYYHJKMD-UHFFFAOYSA-N
rxn:4:225684:203242,Cc1nc(C2CCOCC2)ccc1-c1cnc(-c2ccc(OC(F)(F)F)cc2)cn1,SMNIOWSNWPAJKU-UHFFFAOYSA-N
rxn:4:188744:226382,COc1cc(-c2cnc(C3CCCCC3)nc2)ccc1C=C[N+](=O)[O-],HTYLUFNXTNDPCZ-UHFFFAOYSA-N
rxn:4:189648:224386,FC(F)(F)c1cccc(-c2ncc(-c3ccc(OCC4CCCOC4)nc3)cn2)c1,IANNRWXSJLYGNR-UHFFFAOYSA-N
rxn:4:192817:222855,COc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc(C2CCCNC2)c1,UVBIXXKVWICXRA-UHFFFAOYSA-N
rxn:4:192817:223125,CC(C)NC(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1,UTBQRRUXKYOHOH-UHFFFAOYSA-N
rxn:4:192841:222855,COc1cc(-c2cc(Cl)c(-c3ccc(C(F)(F)F)cc3)cn2)cc(C2CCCNC2)c1,LOXYHJJSEHIIRY-UHFFFAOYSA-N
rxn:4:192842:223218,Cc1c(-c2ccc(-c3cnc(F)c(C(F)(F)F)c3)cc2)ccc2c1NCCO2,NPMINAFLTGICDD-UHFFFAOYSA-N
rxn:4:192843:224757,O=C(c1cc(Cl)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c1)N1CCOCC1,VDOLOVWZGICVKL-UHFFFAOYSA-N
rxn:4:192850:222689,O=C(Nc1ccc(Cl)cn1)c1ccc(-c2cc(OC3CCCC3)ccn2)cc1,PBAYIEHPNNEPKL-UHFFFAOYSA-N
rxn:4:192857:223199,c1cc(-c2ccc(OC3CCCC3)nc2)cc(C2CCNC2)c1,WMQRCZFBQOYQOX-UHFFFAOYSA-N
rxn:4:192864:223240,c1ncc(-c2ccc(C3CCNC3)nc2)cc1OC1CCCC1,AGHOIBTUECAUEB-UHFFFAOYSA-N
rxn:4:192864:223306,c1ncc(-c2ccc3c(c2)CNCC3)cc1OC1CCCC1,SUAFXGMLTWGCNV-UHFFFAOYSA-N
rxn:4:192869:223346,Cc1cc(-c2ccc3c(c2)CNC3=O)cnc1OC1CCC1,KTFCLFYJJLKMSJ-UHFFFAOYSA-N
rxn:4:192873:222652,Cc1cc(C(=O)N(C)C)ccc1-c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1,ATDZVVFGEJAMKE-UHFFFAOYSA-N
rxn:4:192881:223378,Fc1nc(OC2CCCC2)ccc1-c1cnc2c(c1)NCCO2,XXAMFEPOAZYXOK-UHFFFAOYSA-N
rxn:4:196951:224001,CN1CCCC1c1cccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)c(Cl)c2)c1,RTOSNHHCRYKTHA-UHFFFAOYSA-N
rxn:4:196952:223989,CN1CCCC1c1ccc(-c2cncc(-c3ccc(OC(F)(F)F)cc3)c2)cc1,MVGVVNGNVIQLMV-UHFFFAOYSA-N
rxn:4:197028:224000,CN1CCC(=O)CC1c1ccc(-c2cnc(-c3cccc(C(F)(F)F)c3)c(Cl)c2)cc1,ILNAAFYAVCAKQX-UHFFFAOYSA-N
rxn:4:203242:223010,OC1(c2ccc(-c3cnc(-c4ccc(OC(F)(F)F)cc4)cn3)cc2)CCOCC1,CRSDISIEJOWQMR-UHFFFAOYSA-N
rxn:4:203242:223071,CCS(=O)(=O)NCc1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)cc1,QWCQLIWIYOEPKU-UHFFFAOYSA-N
rxn:4:203242:223830,CCN1CCN(S(=O)(=O)c2cc(-c3cnc(-c4ccc(OC(F)(F)F)cc4)cn3)ccc2C)CC1,SWFGLBXPISZMEG-UHFFFAOYSA-N
rxn:4:203242:224258,CC1CCCCN1C(=O)c1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)c(Cl)c1,UOOVZSBELCJXGI-UHFFFAOYSA-N
rxn:4:203242:225466,CC1CCCCN1c1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)cc1,AEPHNDRZOJPCRJ-UHFFFAOYSA-N
rxn:4:203242:225584,O=C(c1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)cc1)N1CCCC1,WSROTALYCHESQD-UHFFFAOYSA-N
rxn:4:205999:223005,FC(F)(F)c1cccc(-c2ncc(-c3ccc(C4CCNCC4)c(Cl)c3)cn2)c1,AXVWFQCZHIUVGD-UHFFFAOYSA-N
rxn:4:206364:223040,O=C(NC1CC1)c1ccc(-c2cc(C3CC3)cc(-n3cccn3)c2)cc1F,QHBFZTJOPXDBCM-UHFFFAOYSA-N
rxn:4:223062:195058,Fc1cc(C2CCNCC2)ncc1-c1ccc(C(F)F)nc1,GWDKNOMBXPTMQL-UHFFFAOYSA-N
rxn:4:223131:192843,Fc1cc(C(F)(F)F)ccc1-c1ccc(-c2ccc(N3CCNCC3)cc2)cn1,TUPUFCRGFVWABH-UHFFFAOYSA-N
rxn:4:224331:197512,CC(=O)N1CC(=O)c2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)ccc21,CEHRYNHMCYBCRM-UHFFFAOYSA-N
rxn:4:224390:192675,CCc1c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)[nH]c(C)c1C(C)=O,RVRAPHIUNACZGL-UHFFFAOYSA-N
rxn:4:224390:193343,Fc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1CN1CCOCC1,CVFMCWVLYBAGLG-UHFFFAOYSA-N
rxn:4:226784:185749,Cc1cn(-c2ncc(-c3cc(OC(C(F)(F)F)C(F)(F)F)ccn3)cn2)cn1,JJMOMSNDSJGPKB-UHFFFAOYSA-N
rxn:4:180953:223000,Fc1cc(-c2ccc(C(F)(F)F)cc2)ccc1C1CCCNC1,QHBIUSFAZZYFGC-UHFFFAOYSA-N
rxn:4:184601:224331,CCOC(=O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cnc1OCC,HWFDAGQKJFROAL-UHFFFAOYSA-N
rxn:4:185754:226622,Cc1nn(-c2ccncc2)cc1-c1cncc(OC(C(F)(F)F)C(F)(F)F)c1,GJEUBGSDGJLASX-UHFFFAOYSA-N
rxn:4:185754:226639,Cc1nccn1-c1cncc(-c2cncc(OC(C(F)(F)F)C(F)(F)F)c2)c1,FIAIMMOUACGRBM-UHFFFAOYSA-N
rxn:4:185767:224013,COCCOc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cnc1Cl,PRGHNRHBZCWIQO-UHFFFAOYSA-N
rxn:4:186762:224331,CCN(CC)C(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1C,DNVNJLQLOVGWQJ-UHFFFAOYSA-N
rxn:4:189208:227488,CSCOc1ccc(-c2ccc(C(=O)ON3C(=O)CCC3=O)c(Cl)c2)cc1F,CESSGJPVXNCVPD-UHFFFAOYSA-N
rxn:4:189833:224013,O=C(Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1F)N1CCOCC1,HNVSZDLTUASCNM-UHFFFAOYSA-N
rxn:4:192817:222709,CC(C)(C)NC(=O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc([N+](=O)[O-])c1,FGIDKHITOLHFAA-UHFFFAOYSA-N
rxn:4:192817:222807,O=C(NC1CC1)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc([N+](=O)[O-])c1,CKHBOFHDERJXJU-UHFFFAOYSA-N
rxn:4:192817:222872,COc1cc(C(=O)NC2CC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,UITCBAATKXNAAE-UHFFFAOYSA-N
rxn:4:192817:222881,CC(C)(C)NC(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1,SMYOGMDPBMNHQF-UHFFFAOYSA-N
rxn:4:195213:222984,OC1CCN(Cc2ccc(-c3cc(Cl)c(C(F)(F)F)cn3)cc2)C1,DCHBJZCBLDKYKP-UHFFFAOYSA-N
rxn:4:196519:224001,FC(F)(F)c1ccc(-c2ncc(-c3ccc(C4CCOC4)nc3)cc2Cl)cc1,GJNHROMRTRUFFB-UHFFFAOYSA-N
rxn:4:196951:224014,CN1CCCC1c1cccc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2Cl)c1,ULTVYBIHPKSFQN-UHFFFAOYSA-N
rxn:4:197263:222656,O=C(NC1CCCCC1)c1ccc(-c2cnc3cc(C(F)(F)F)ccc3c2)cc1F,QHIHAXDFVIBEPE-UHFFFAOYSA-N
rxn:4:205979:222787,CC(C)(C)OC(=O)Nc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)c(Cl)c1,VSOUZNAYLWRCNC-UHFFFAOYSA-N
rxn:4:205979:222877,CC(C)(C)NC(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)cc1Cl,KGWAAPHZSUPXKK-UHFFFAOYSA-N
rxn:4:205979:223044,CC(C)NC(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)cc1F,REYLTMDATNYCGV-UHFFFAOYSA-N
rxn:4:205979:224619,Fc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)ccc1OCCN1CCCC1,VWYCWMYQSKZMLN-UHFFFAOYSA-N
rxn:4:205983:225087,CN(C)CCCOc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nn2)cc1F,GIYSIZXMLWGEEV-UHFFFAOYSA-N
rxn:4:206006:223062,Fc1cc(C2CCNCC2)ncc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,NWGOBFKDQISUDJ-UHFFFAOYSA-N
rxn:4:222633:205979,O=C(NCCN1CCCC1)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)cc1,URTUXNCRYXNNKT-UHFFFAOYSA-N
rxn:4:222871:205979,CC(C)CNC(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)cc1Cl,YFPKCUBUJNNWNW-UHFFFAOYSA-N
rxn:4:222883:205979,CC(C)(C)NC(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)c(Cl)c1,WTWITOPFISNVMW-UHFFFAOYSA-N
rxn:4:222990:203242,OC1CCN(c2ccc(-c3cnc(-c4ccc(OC(F)(F)F)cc4)cn3)cc2)CC1,JZGWCAVYMKWEND-UHFFFAOYSA-N
rxn:4:223062:195158,O=[N+]([O-])c1c(Cl)ccc(-c2cnc(C3CCNCC3)cc2F)c1F,CVWUWIGNHMBEDL-UHFFFAOYSA-N
rxn:4:224222:203859,CN(C)C1CCN(Cc2ccc(-c3cc(F)c(OCc4ccccc4)c(F)c3)cc2)C1,WUAQUTLXQJXMKT-UHFFFAOYSA-N
rxn:4:224390:189642,CN(C)C(=O)C1(c2cccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c2)CC1,UCVZCAAEXCMWPR-UHFFFAOYSA-N
rxn:4:225213:203242,CN1CCN(c2ccc(-c3cnc(-c4ccc(OC(F)(F)F)cc4)cn3)c(Cl)c2)CC1,ROQQEOOEDLVKIZ-UHFFFAOYSA-N
rxn:4:186959:225835,COc1cc(/C=N/S(=O)C(C)(C)C)ccc1-c1cnc(-c2ccc(F)cc2)nc1,VYMJEYXLMAZINZ-RPPGKUMJSA-N
rxn:4:188744:222966,COc1cc(-c2cncc(CNCC(C)(C)C)c2)ccc1C=C[N+](=O)[O-],YGKTWXYACBCSEC-UHFFFAOYSA-N
rxn:4:188744:222992,COc1cc(-c2ccc(N3CCCCC3O)cc2)ccc1C=C[N+](=O)[O-],GYOVPDDQLNJHGY-UHFFFAOYSA-N
rxn:4:189202:222885,O=C(NC1CCOC1)c1ccc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)cc1,OVMAPLRNBLVCRK-UHFFFAOYSA-N
rxn:4:189656:224013,Cc1cc(C(=O)N(C)C2CC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,SWZRJWCRGGDDNJ-UHFFFAOYSA-N
rxn:4:192816:223064,Fc1nc(C2CCNCC2)ccc1-c1ccc(-c2cccc(C(F)(F)F)c2)nc1,ZWNLOCBIMVHVJV-UHFFFAOYSA-N
rxn:4:192853:223312,c1cc(C2CNC2)ccc1-c1cnc(OC2CCCCC2)s1,KALOWBSHBKKQOR-UHFFFAOYSA-N
rxn:4:192882:223200,Clc1cc(-c2ccc(C3CCNC3)cc2)cnc1OC1CCCC1,VXWARRGWCFWFOY-UHFFFAOYSA-N
rxn:4:193003:223307,c1cc(-c2ccc3c(c2)CCNC3)ncc1OC1CCOCC1,HBDIJDNHYVMSQW-UHFFFAOYSA-N
rxn:4:193330:223306,Fc1nc(OC2CCCCC2)ccc1-c1ccc2c(c1)CNCC2,ADSKNTSCFVVNPH-UHFFFAOYSA-N
rxn:4:197265:222841,O=C(NC1CCCC1)c1ccc(-c2cnc3ccc(C(F)(F)F)cc3c2)cc1,HJIOPKZIHVVPJB-UHFFFAOYSA-N
rxn:4:202161:223892,COc1cc(CN2CCC(N(C)C)CC2)ccc1-c1ccc(OCCCN2CCN(C)CC2)cc1,KYFUSNZFZCZVJP-UHFFFAOYSA-N
rxn:4:203242:225080,COC(=O)C1CCc2cc(-c3cnc(-c4ccc(OC(F)(F)F)cc4)cn3)ccc2O1,YTVQZGCENIRERM-UHFFFAOYSA-N
rxn:4:205979:224325,CS(=O)(=O)N1CC=C(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)CC1,JLCHQHZZASZTLL-UHFFFAOYSA-N
rxn:4:205979:224497,CCN1CCN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)CC1,BIURLPAGUSIGLF-UHFFFAOYSA-N
rxn:4:205981:223004,Fc1cc(-c2cnc(-c3ccccc3C(F)(F)F)cn2)ccc1C1CCNCC1,LJOXYPCXPLMPLX-UHFFFAOYSA-N
rxn:4:205983:222927,Cc1nc(N2CCCCC2O)ncc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nn1,LXFAMRSZWOLTOO-UHFFFAOYSA-N
rxn:4:205988:222998,Fc1cc(-c2ncc(-c3cccc(C(F)(F)F)c3)cn2)cc(C2CCCNC2)c1,IVVQQKFCGNVQIO-UHFFFAOYSA-N
rxn:4:222847:205979,N#Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)cc(C2CCCNC2)c1,SENNNEWSUDPKLM-UHFFFAOYSA-N
rxn:4:222864:205979,CC(C)NCCOc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)cc1F,QQOCGAAFVASNEX-UHFFFAOYSA-N
rxn:4:222984:197494,CCc1c[nH]c2cc(-c3ccc(CN4CCC(O)C4)cc3)cc(F)c12,SWDQZPRDNZAMBR-UHFFFAOYSA-N
rxn:4:224013:191525,COC(=O)c1cnc(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c1,CBMUJFOZSQCZDY-UHFFFAOYSA-N
rxn:4:224258:206000,CC1CCCCN1C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(Cl)c1,KHETYRHEBVXFGS-UHFFFAOYSA-N
rxn:4:224331:185788,CCOC(=O)C(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)nc1,RTEKKNDNBCLRFY-UHFFFAOYSA-N
rxn:4:224390:183264,O=C1CCC2(CC1)CCc1cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)ccc12,ATGVUGTZVZZBMJ-UHFFFAOYSA-N
rxn:4:224390:189209,O=C(ON1C(=O)CCC1=O)c1cc(Cl)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1,UORHSAQCJSBZBA-UHFFFAOYSA-N
rxn:4:224708:197028,CN1CCC(=O)CC1c1ccc(-c2ccc3cc(OC(F)(F)F)ccc3c2)cc1,MBULYACIWGIJNK-UHFFFAOYSA-N
rxn:4:225553:205979,CC(C)N(C)C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)cc1,KXHWHWDFFXVVKE-UHFFFAOYSA-N
rxn:4:225653:205979,CC1CCCCN1c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)cn1,VWMQNXPDOUPTGQ-UHFFFAOYSA-N
rxn:4:226155:188744,COc1cc(-c2cc(C(C)=O)cc(C3CC3)c2)ccc1C=C[N+](=O)[O-],FVPNBIVZVVWNPW-UHFFFAOYSA-N
rxn:4:226663:188744,COc1cc(-c2ccc(N3CCSCC3)nc2)ccc1C=C[N+](=O)[O-],RGFCDIUOEXDQPT-UHFFFAOYSA-N
rxn:4:184826:224331,COCCC(=O)N(C)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1C,PJDBUEPUQUJRFF-UHFFFAOYSA-N
rxn:4:185749:226443,Cc1nc(-c2cccs2)ccc1-c1cc(OC(C(F)(F)F)C(F)(F)F)ccn1,KWLLVLNZRIOYCK-UHFFFAOYSA-N
rxn:4:185754:225971,Cc1ccn(-c2cc(-c3cncc(OC(C(F)(F)F)C(F)(F)F)c3)cnc2Cl)n1,CHMRFDAOXXSMNC-UHFFFAOYSA-N
rxn:4:185754:226615,Cc1cnn(-c2cc(-c3cncc(OC(C(F)(F)F)C(F)(F)F)c3)ccn2)c1,ZQXCZUZQBCVSQT-UHFFFAOYSA-N
rxn:4:186887:224013,CN(Cc1ccccc1)C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1,HRPMZYVQMFKFFP-UHFFFAOYSA-N
rxn:4:189202:224325,CS(=O)(=O)N1CC=C(c2ccc(-c3ccc(-c4ccc(OC(F)(F)F)cc4)nc3)cc2)CC1,CYZMUMMXTVQXDJ-UHFFFAOYSA-N
rxn:4:192812:222819,O=C(Nc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)cn1)N1CCOCC1,LKNAVIURVWEGBV-UHFFFAOYSA-N
rxn:4:192812:222935,CN(C)S(=O)(=O)NCc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)cc1,DUMOBXSHOVNQIH-UHFFFAOYSA-N
rxn:4:192816:222709,CC(C)(C)NC(=O)c1cc(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)cc([N+](=O)[O-])c1,QZZIVEUOCSMCCV-UHFFFAOYSA-N
rxn:4:192816:222927,Cc1nc(N2CCCCC2O)ncc1-c1ccc(-c2cccc(C(F)(F)F)c2)nc1,RSTZKUDZLIKRAK-UHFFFAOYSA-N
rxn:4:192816:223034,CC(C)(C)NC(=O)c1cncc(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)c1,DUWJQFXWMUZIMD-UHFFFAOYSA-N
rxn:4:192843:222927,Cc1nc(N2CCCCC2O)ncc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,VRBVENBFQQWCOU-UHFFFAOYSA-N
rxn:4:192869:223306,Cc1cc(-c2ccc3c(c2)CNCC3)cnc1OC1CCC1,MPASSMNKPLOJKI-UHFFFAOYSA-N
rxn:4:192872:223312,c1cc(C2CNC2)ccc1-c1ccc(SC2CCCC2)nc1,UJOKJWHIKGQXGE-UHFFFAOYSA-N
rxn:4:195413:223062,CC#Cc1ccnc(-c2cnc(C3CCNCC3)cc2F)c1,MLBCWYMZYHAELK-UHFFFAOYSA-N
rxn:4:196465:222709,CC(C)(C)NC(=O)c1cc(-c2ccnc(-c3ccc(F)c(F)c3)c2)cc([N+](=O)[O-])c1,XHKNIZTUFRJUMU-UHFFFAOYSA-N
rxn:4:201599:224331,FC(F)(F)c1ccc(-c2ccc(-c3cc(OCCN4CCOCC4)ccn3)cn2)cc1,VITPVMMZSOSGFQ-UHFFFAOYSA-N
rxn:4:205983:222913,O=S(=O)(NCc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nn2)cc1)C1CC1,CPBKQCXAANSPGY-UHFFFAOYSA-N
rxn:4:205990:222927,Cc1nc(N2CCCCC2O)ncc1-c1ncc(-c2ccc(C(F)(F)F)cc2)cn1,FXQVLSHDGVVHKM-UHFFFAOYSA-N
rxn:4:209176:222709,CC(C)(C)NC(=O)c1cc(-c2cnc(-c3ccc(F)c(F)c3)cn2)cc([N+](=O)[O-])c1,DBTHWNYAXDKLQT-UHFFFAOYSA-N
rxn:4:220641:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cc(-c4ncc[nH]4)ncn3)cc2)CC1,SJHWBHCLYGHQQA-IYARVYRRSA-N
rxn:4:222656:205979,O=C(NC1CCCCC1)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)cc1F,FDZULADUUJWWJA-UHFFFAOYSA-N
rxn:4:223065:192799,Fc1cc(N2CCNCC2)ccc1-c1ccc(-c2cccc(C(F)(F)F)c2)cn1,IULWTTZOBUNMSJ-UHFFFAOYSA-N
rxn:4:224001:197043,CN1CCC(c2cccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)c(Cl)c3)c2)CC1,JBAVVQPWVUELLB-UHFFFAOYSA-N
rxn:4:224013:190262,Cc1cc(CC(=O)N2CCCCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,XEUJODNMPDTWEO-UHFFFAOYSA-N
rxn:4:224390:188994,COC(=O)C1(c2cncc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)c2)CC1,PDWNCSCGQUMAQY-UHFFFAOYSA-N
rxn:4:224681:205979,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)cc1F)N1CCCCC1,ALSQYNWBIMBAKP-UHFFFAOYSA-N
rxn:4:224684:205979,O=C1CCN(C(=O)c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)CC1,BSSCHGVMFULFMB-UHFFFAOYSA-N
rxn:4:225008:192843,COC1CCN(c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4F)nc3)cc2)CC1,SJPGSIWBDGUITE-UHFFFAOYSA-N
rxn:4:225724:192843,CN(C)CCOc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc1F,QPFHDWUADLQUMQ-UHFFFAOYSA-N
rxn:4:226623:185750,FC(F)(F)C(Oc1ccc(-c2cnc(-c3cccnc3)nc2)nc1)C(F)(F)F,FXMHOQMCIPBQGO-UHFFFAOYSA-N
rxn:4:186273:224013,CN(C)C(=O)COc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(F)c1,UAUWZJJJYJORNO-UHFFFAOYSA-N
rxn:4:186723:224013,CCOC(=O)c1c(-c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)cc2)noc1C,JMQAEONDVYLNLG-UHFFFAOYSA-N
rxn:4:189202:222633,O=C(NCCN1CCCC1)c1ccc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)cc1,ZLJSUMCTZJYLBW-UHFFFAOYSA-N
rxn:4:189202:223105,CNS(=O)(=O)c1cc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)c(F)cc1C,HKFNLBCLJFCZDQ-UHFFFAOYSA-N
rxn:4:189658:224390,FC(F)(F)c1ccc(-c2ncc(-c3ccc(OCC4CCOCC4)nc3)cn2)cc1,QBDBQUPPHBIIRM-UHFFFAOYSA-N
rxn:4:192853:223240,c1cc(C2CCNC2)ncc1-c1cnc(OC2CCCCC2)s1,DHIANLXAPBZQQA-UHFFFAOYSA-N
rxn:4:192864:223307,c1ncc(-c2ccc3c(c2)CCNC3)cc1OC1CCCC1,DKSIGVZMJWQSNF-UHFFFAOYSA-N
rxn:4:192876:222659,COc1cc(-c2ccc(C(=O)Nc3ccc(F)cc3)cc2)cnc1C1CCC1,VTMCSSARPIYGRA-UHFFFAOYSA-N
rxn:4:192890:222652,Cc1c(-c2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)ccc(C(=O)N(C)C)c1F,VXAXGWQSSPIYIG-UHFFFAOYSA-N
rxn:4:193679:222976,COc1cc(-c2ccc(C(=O)NC3CC3)c(C)c2)cnc1C1CCCCC1,XMYFMMPTOWLUNW-UHFFFAOYSA-N
rxn:4:196924:224006,COc1nc2ccc(OC(F)(F)F)cc2cc1-c1ccc(N2CCCCC2=O)c(F)c1,SDMBNYBHTXVNJN-UHFFFAOYSA-N
rxn:4:205979:224088,FC(F)(F)c1ccc(-c2cnc(-c3ccc(OCCN4CCCCCC4)cc3)cn2)cc1,WSTAWHOBYSOTKS-UHFFFAOYSA-N
rxn:4:205979:225657,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)ccc1N1CCOCC1,CHFUVLLRUWYZJM-UHFFFAOYSA-N
rxn:4:205999:223170,FC(F)(F)c1cccc(-c2ncc(-c3cnc(C4CCCNC4)nc3)cn2)c1,LIQCJBWJPYKSKM-UHFFFAOYSA-N
rxn:4:206006:225213,CN1CCN(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)c(Cl)c2)CC1,GQVNSALPHWSTGK-UHFFFAOYSA-N
rxn:4:206606:224390,O=C(c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cnc1Cl)N1CCCCC1,KMWSPJFPBJVPFM-UHFFFAOYSA-N
rxn:4:209169:224682,O=C(c1ccc(-c2cnc(-c3ccc(F)cc3)nc2)cc1Cl)N1CCCCC1,RFQQTPIRVHSQRQ-UHFFFAOYSA-N
rxn:4:217311:224846,CCC1CCC(c2ccc(-c3cc([N+](=O)[O-])cc4cn[nH]c34)cc2)CC1,UTFZXFVDTSBRND-UHFFFAOYSA-N
rxn:4:222852:203242,OC1CCN(Cc2cccc(-c3cnc(-c4ccc(OC(F)(F)F)cc4)cn3)c2)CC1,WOYROXKEUKARDS-UHFFFAOYSA-N
rxn:4:222888:205979,FC(F)(F)c1ccc(-c2cnc(-c3ccc(CN4CCNCC4)c(Cl)c3)cn2)cc1,PMPZFDZTDMWSCR-UHFFFAOYSA-N
rxn:4:223036:189202,CC(C)(C)C(=O)Nc1ccc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)cn1,PQEBYDSYHBJSRM-UHFFFAOYSA-N
rxn:4:223142:189202,FC(F)(F)Oc1ccc(-c2ccc(-c3ccc(C4CCCNC4)nc3)cn2)cc1,MTFVBOURLLRGHC-UHFFFAOYSA-N
rxn:4:224013:187065,COc1cc(C(=O)N2CCCC2)cc(OC)c1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,FSASSCBIJNIBKJ-UHFFFAOYSA-N
rxn:4:224617:205979,FC(F)(F)c1ccc(-c2cnc(-c3ccc(OCCN4CCCC4)c(Cl)c3)cn2)cc1,UVRBTSNMJZXKSG-UHFFFAOYSA-N
rxn:4:225210:188744,COc1cc(-c2cnc(N3CCC(C)CC3)nc2C)ccc1C=C[N+](=O)[O-],YYWCKPPKVHMICF-UHFFFAOYSA-N
rxn:4:189202:222859,CN(C)CCNC(=O)c1ccc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)cc1,WSBPZHXMBZFGLV-UHFFFAOYSA-N
rxn:4:189202:222975,Cc1cc(C(=O)NC2CC2)ccc1-c1ccc(-c2ccc(OC(F)(F)F)cc2)nc1,GFTOKAKJMZVZFP-UHFFFAOYSA-N
rxn:4:189202:224008,O=C(c1cc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)cc([N+](=O)[O-])c1)N1CCOCC1,HZUWRYCGXKKZFV-UHFFFAOYSA-N
rxn:4:189202:224291,Fc1cc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)ccc1OCCN1CCOCC1,WRTAHGPWBPPIQC-UHFFFAOYSA-N
rxn:4:189202:224670,CN1CCN(Cc2ccc(F)c(-c3ccc(-c4ccc(OC(F)(F)F)cc4)nc3)c2)CC1,UFDNSZNZQAMHNH-UHFFFAOYSA-N
rxn:4:189202:225724,CN(C)CCOc1ccc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)cc1F,UNOABMCREOXVPD-UHFFFAOYSA-N
rxn:4:189438:224013,COC1CN(C(=O)c2cccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)c2)C1,QBYMNKKKRNTGAE-UHFFFAOYSA-N
rxn:4:189912:224390,COc1cc(CN2CCC(F)C2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,UMKARPIBTOVKHJ-UHFFFAOYSA-N
rxn:4:191305:223062,Fc1cc(C2CCNCC2)ncc1-c1cc(OC(F)F)cnc1F,ZABYRBRWOXWIPZ-UHFFFAOYSA-N
rxn:4:192178:224331,COc1cc(C)c([N+](=O)[O-])cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,VWHLPKOLOYGJKQ-UHFFFAOYSA-N
rxn:4:192769:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc(-c2cccc([N+](=O)[O-])c2)cc1,OFXKWGYXBPCFKE-UHFFFAOYSA-N
rxn:4:192812:222864,CC(C)NCCOc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)cc1F,WFOOYXZTGKOAHL-UHFFFAOYSA-N
rxn:4:192812:223177,CS(=O)(=O)NCc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)cc1,UHNNFXLZTBHQEH-UHFFFAOYSA-N
rxn:4:192817:223160,CCNC(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(F)c1,KOXZPJDDIGGCOP-UHFFFAOYSA-N
rxn:4:192843:225181,Fc1cc(C(F)(F)F)ccc1-c1ccc(-c2cccc(CN3CCOCC3)c2F)cn1,GOGJDOJSMSTYCR-UHFFFAOYSA-N
rxn:4:192869:223312,Cc1cc(-c2ccc(C3CNC3)cc2)cnc1OC1CCC1,ZYKRMTDABGTTSQ-UHFFFAOYSA-N
rxn:4:196453:222709,CC(C)(C)NC(=O)c1cc(-c2ccc(-c3ccc(F)cc3F)nc2)cc([N+](=O)[O-])c1,NUALOANCLQTTDF-UHFFFAOYSA-N
rxn:4:203242:225454,CN1CC=C(c2ccc(-c3cnc(-c4ccc(OC(F)(F)F)cc4)cn3)cc2)CC1,UQIDUTXULRAXQC-UHFFFAOYSA-N
rxn:4:205979:222612,O=S(=O)(c1ccc(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)c1)N1CCC(O)CC1,RGCKIYXKWAGIMK-UHFFFAOYSA-N
rxn:4:205979:224690,O=C1CCN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)cn3)c(F)c2)CC1,UELVPECSBCQAMD-UHFFFAOYSA-N
rxn:4:205999:224682,O=C(c1ccc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)cc1Cl)N1CCCCC1,CNCRORZLFKFNHP-UHFFFAOYSA-N
rxn:4:206005:222892,COc1cc(N2CCNCC2)ccc1-c1cnc(-c2cccc(C(F)(F)F)c2)nc1Cl,BNEXIKGLAHYSDQ-UHFFFAOYSA-N
rxn:4:209163:224291,Fc1cc(-c2cnc(-c3ccc(Cl)cc3)nc2)ccc1OCCN1CCOCC1,CMFDNFCYZASJID-UHFFFAOYSA-N
rxn:4:209806:224846,CCC1CCC(c2ccc(-c3ccc(C4CN(C)CCO4)nc3)cc2)CC1,LAGPTTNVWXDCMY-UHFFFAOYSA-N
rxn:4:222804:205979,O=S1(=O)CCC(Nc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)CC1,RFRKTIRCACHJBU-UHFFFAOYSA-N
rxn:4:223200:189202,FC(F)(F)Oc1ccc(-c2ccc(-c3ccc(C4CCNC4)cc3)cn2)cc1,DLDUBQTVQORAKS-UHFFFAOYSA-N
rxn:4:224013:186768,CCN(C(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(Cl)c1)C(C)C,FFEAMNLEXFPBOT-UHFFFAOYSA-N
rxn:4:224013:188811,CCOc1cc(C(C)=O)ncc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cl,JZGNEXQNGKYYNC-UHFFFAOYSA-N
rxn:4:224127:203242,CCN1CCN(C(C)c2ccc(-c3cnc(-c4ccc(OC(F)(F)F)cc4)cn3)cc2)CC1,BINHOONHIHPHQZ-UHFFFAOYSA-N
rxn:4:224655:205979,CC(C)(C)[Si](C)(C)Oc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)c(F)c1,VJOHODYFGWCGQR-UHFFFAOYSA-N
rxn:4:225166:189202,O=C(c1ccc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)cc1F)N1CCCC1,XUNSNWXZBJIBBE-UHFFFAOYSA-N
rxn:4:225800:205979,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)cc1)N1CCSC1,NIGMTTMFGXOVQB-UHFFFAOYSA-N
rxn:4:226642:185749,Cc1cn(-c2ccc(-c3cc(OC(C(F)(F)F)C(F)(F)F)ccn3)cn2)cn1,MVSDUXREKCVODQ-UHFFFAOYSA-N
rxn:4:189202:222402,CCCNC(=O)Nc1ccc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)cc1,NLZJBDALCMHQFR-UHFFFAOYSA-N
rxn:4:189202:223034,CC(C)(C)NC(=O)c1cncc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)c1,JJGBFMINJQIGEC-UHFFFAOYSA-N
rxn:4:189202:223042,CC(C)NC(=O)c1ccc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)cc1Cl,ZRMOEOFZVZCWLO-UHFFFAOYSA-N
rxn:4:189202:225684,Cc1nc(C2CCOCC2)ccc1-c1ccc(-c2ccc(OC(F)(F)F)cc2)nc1,AVGITAVEZJNTLS-UHFFFAOYSA-N
rxn:4:192286:223199,c1cc(-c2ccc(OC3CCC3)cn2)cc(C2CCNC2)c1,VOZGMQBVJSLVOG-UHFFFAOYSA-N
rxn:4:192812:223056,OC1CCN(c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cn3)cn2)CC1,RNDWHNWNFOANDG-UHFFFAOYSA-N
rxn:4:192817:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,IKCMGUDNLUMDER-UHFFFAOYSA-N
rxn:4:192843:223032,CCCNC(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c(F)c1,JRMCVVNVXLQGOY-UHFFFAOYSA-N
rxn:4:192843:225178,Fc1cc(CN2CCOCC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,MDXQYGNYGISFSU-UHFFFAOYSA-N
rxn:4:192850:223199,c1cc(-c2cc(OC3CCCC3)ccn2)cc(C2CCNC2)c1,OBODNMWCWZEJSZ-UHFFFAOYSA-N
rxn:4:192880:223170,Clc1c(-c2cnc(C3CCCNC3)nc2)ccnc1OC1CCCC1,BERWVZBSIHFIPB-UHFFFAOYSA-N
rxn:4:197023:224013,Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(C)n1C1CCS(=O)(=O)C1,OQKSCHBQPHVULO-UHFFFAOYSA-N
rxn:4:197251:222984,OC1CCN(Cc2ccc(-c3ccc4cc(C(F)(F)F)ccc4n3)cc2)C1,NZBLSFCHLWSDRR-UHFFFAOYSA-N
rxn:4:205979:223142,FC(F)(F)c1ccc(-c2cnc(-c3ccc(C4CCCNC4)nc3)cn2)cc1,GZCGWNNPPHTRBL-UHFFFAOYSA-N
rxn:4:206458:224846,CCC1CCC(c2ccc(-c3cnc(-c4cccc(S(C)(=O)=O)c4)cn3)cc2)CC1,BEFZRYZLZWQEHJ-UHFFFAOYSA-N
rxn:4:208994:224424,CCCC1CCC(c2ccc(-c3cnc(C4CC4)nc3C)cc2)CC1,XEINUKZDMAPSOZ-UHFFFAOYSA-N
rxn:4:221876:224846,CCC1CCC(c2ccc(-c3cc(C4N=NN=N4)ccn3)cc2)CC1,RXWSKWJERNXEQZ-UHFFFAOYSA-N
rxn:4:222881:205979,CC(C)(C)NC(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)c(F)c1,JXNAQDQQWYMAPE-UHFFFAOYSA-N
rxn:4:222963:203242,CCCNC(=O)Cc1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)cc1,JHYVGSXJTBTLBJ-UHFFFAOYSA-N
rxn:4:223123:192843,CC(C)C(=O)Nc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc1,QWVZETINXHTWQA-UHFFFAOYSA-N
rxn:4:223140:189202,FC(F)(F)Oc1ccc(-c2ccc(-c3ccnc(C4CCCNC4)c3)cn2)cc1,RRORHWCGFXYPSJ-UHFFFAOYSA-N
rxn:4:223158:192843,CCNC(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc1F,JZLHEIQGJPTDKZ-UHFFFAOYSA-N
rxn:4:224013:186191,COC(=O)Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(C#N)cc1C,JFCLBJIFRZDLDB-UHFFFAOYSA-N
rxn:4:224014:186816,O=C(c1ccc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2Cl)cc1OC(F)(F)F)N1CCOCC1,RKGKUVUCTOUFBP-UHFFFAOYSA-N
rxn:4:224621:205979,FC(F)(F)c1ccc(-c2cnc(-c3ccc(OCCN4CCSCC4)cc3)cn2)cc1,GVTATAUBALQGDK-UHFFFAOYSA-N
rxn:4:224758:189202,O=C(c1ccc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)cc1Cl)N1CCOCC1,NROXAJOEXTZDSK-UHFFFAOYSA-N
rxn:4:225709:189202,CN(C)CCCOc1ccc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)cn1,CTWVXCBKRGDXRA-UHFFFAOYSA-N
rxn:4:185765:225941,COCCOc1cncc(-c2cnc(C3CC3)c(C(F)(F)F)c2)c1,IKYBJGKKJBWNNP-UHFFFAOYSA-N
rxn:4:186435:224348,CN(C)CCC(=O)c1ccc(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)cc1,UIQUIRDDRBEKQJ-UHFFFAOYSA-N
rxn:4:188744:224577,COc1cc(-c2cc(C3CC3)cc(-n3cnc(C)c3)c2)ccc1C=C[N+](=O)[O-],IQKCTCLGSVLOMU-UHFFFAOYSA-N
rxn:4:189202:222795,O=C(Nc1ccc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)cc1)N1CCOCC1,RYBIKEDSGYIURX-UHFFFAOYSA-N
rxn:4:192816:222926,Cc1nc(N2CCCC(O)C2)ncc1-c1ccc(-c2cccc(C(F)(F)F)c2)nc1,QOUDSIHHCVRAKO-UHFFFAOYSA-N
rxn:4:192843:222846,N#Cc1ccc(C2CCCNC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2F)nc1,VTMPECCUCHJTPU-UHFFFAOYSA-N
rxn:4:193120:224331,Cc1ccc(C(=O)N2CC(F)(F)C2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,YTWYTGKVVPYGGQ-UHFFFAOYSA-N
rxn:4:193309:223311,c1cc(-c2ccc(OC3CCCCC3)cn2)cc(C2CNC2)c1,KMWJWGOSNJUWKY-UHFFFAOYSA-N
rxn:4:193339:224331,Fc1ccc(CN2CCOCC2)cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,WGQBJKOSNPZSNP-UHFFFAOYSA-N
rxn:4:195598:223062,Cc1c(N=C=S)ccc(-c2cnc(C3CCNCC3)cc2F)c1Cl,ATDMIKNFCROMSQ-UHFFFAOYSA-N
rxn:4:202488:222983,C#CCn1c(=NC(=O)c2cccc(-c3cccc(CN4CCC(O)C4)c3)c2)sc2cc(F)cc(F)c21,QTDYHAFYKHKVGH-UHFFFAOYSA-N
rxn:4:203241:224325,CS(=O)(=O)N1CC=C(c2ccc(-c3cnc(-c4cccc(OC(F)(F)F)c4)cn3)cc2)CC1,PKIYJYMURNXYOS-UHFFFAOYSA-N
rxn:4:205979:222795,O=C(Nc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)cc1)N1CCOCC1,VQXRHNWHTDAUIC-UHFFFAOYSA-N
rxn:4:205979:223036,CC(C)(C)C(=O)Nc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)cn1,XPPVKIXOIILMKD-UHFFFAOYSA-N
rxn:4:205979:224329,O=C1CCN(C(=O)c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)cn3)cc2F)CC1,YEXJVWXKIDLKMW-UHFFFAOYSA-N
rxn:4:205979:224762,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)cc1F)N1CCOCC1,CDAJGMGXJGCHHR-UHFFFAOYSA-N
rxn:4:205983:222888,FC(F)(F)c1ccc(-c2ccc(-c3ccc(CN4CCNCC4)c(Cl)c3)nn2)cc1,WKVFVCIGVKHUAN-UHFFFAOYSA-N
rxn:4:206000:223064,Fc1nc(C2CCNCC2)ccc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,ROPLDIWFBQNNLX-UHFFFAOYSA-N
rxn:4:210280:222773,O=C(NC1CCOCC1)c1ccc(-c2cnc3cc(C(F)(F)F)ccc3n2)cc1,TXOKHITYPJQHHM-UHFFFAOYSA-N
rxn:4:215873:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CCN(C)CC4)cn3)cc2)CC1,WWTXNXSVLPJZTD-HCGLCNNCSA-N
rxn:4:222982:189202,O[C@@H]1CCN(Cc2ccc(-c3ccc(-c4ccc(OC(F)(F)F)cc4)nc3)cc2)C1,DPHXLUYPJMVOBM-HXUWFJFHSA-N
rxn:4:223130:189202,OC1CN(Cc2ccc(-c3ccc(-c4ccc(OC(F)(F)F)cc4)nc3)cc2)C1,KKZYONBFYDDDQF-UHFFFAOYSA-N
rxn:4:223131:189202,FC(F)(F)Oc1ccc(-c2ccc(-c3ccc(N4CCNCC4)cc3)cn2)cc1,QMFSKCMXGNKSLM-UHFFFAOYSA-N
rxn:4:224000:188744,COc1cc(-c2cnc(-c3cccc(C(F)(F)F)c3)c(Cl)c2)ccc1C=C[N+](=O)[O-],RJGVRVCYVZHLNS-UHFFFAOYSA-N
rxn:4:224348:188221,O=C(C[N+](=O)[O-])c1ccc(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)cc1,QRQDMKIOXGNSKA-UHFFFAOYSA-N
rxn:4:224348:193042,COc1cc(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)cnc1C1CCOC1,DNERBHQWWAKPER-UHFFFAOYSA-N
rxn:4:224390:183500,CCOC(=O)Cc1cc(C#N)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c1C(F)F,ZPZYHOJLIHBJSK-UHFFFAOYSA-N
rxn:4:224390:190644,COC(=O)Cc1cnc2c(F)cc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3)cc2c1,DJPQUZDTTMPUHZ-UHFFFAOYSA-N
rxn:4:225603:205979,N#CC1(c2cccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)cn3)c2F)CCC1,PJLODFMGLVSZTL-UHFFFAOYSA-N
rxn:4:188744:222755,COc1cc(-c2ccc(C(=O)NCc3cccs3)cc2)ccc1C=C[N+](=O)[O-],KYMJOFVHMXAQAW-UHFFFAOYSA-N
rxn:4:188744:226023,COc1cc(-c2ccc(Cl)c(OCC(F)F)c2F)ccc1C=C[N+](=O)[O-],XNEIKANLJRSXHE-UHFFFAOYSA-N
rxn:4:189770:224013,CN(C)CC1(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)cc2)CC1,WZUFTUUQKITEAC-UHFFFAOYSA-N
rxn:4:190203:223339,CN(Cc1ccc(-c2cc3cccc(Cl)c3[nH]2)c(F)c1)C1CCOCC1,VPELRWCPBPSPER-UHFFFAOYSA-N
rxn:4:192675:224331,CCc1c(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)[nH]c(C)c1C(C)=O,JZQFVPGBQZVENV-UHFFFAOYSA-N
rxn:4:192792:222927,Cc1nc(N2CCCCC2O)ncc1-c1cc(-c2ccc(C(F)(F)F)cc2)ccn1,UJGNWRLRVKZMJS-UHFFFAOYSA-N
rxn:4:192843:222889,Fc1cc(CN2CCNCC2)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)c1,JZCAQXAPXDSDET-UHFFFAOYSA-N
rxn:4:192848:223312,c1cc(-c2ccc(C3CNC3)cc2)cc(OC2CCCC2)n1,WQGRUJMHZZMQGW-UHFFFAOYSA-N
rxn:4:192864:222915,O=C(NC1=NCCS1)c1ccc(-c2cncc(OC3CCCC3)c2)cc1,NDJFXNZZCJRKRX-UHFFFAOYSA-N
rxn:4:192884:222652,Cc1cc(C(=O)N(C)C)c(F)cc1-c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1,RDOLMCIDMLZFCN-UHFFFAOYSA-N
rxn:4:197263:222769,O=C(NC1CCCC1)c1ccc(-c2cnc3cc(C(F)(F)F)ccc3c2)cc1F,BLGOVXSQXZOQTN-UHFFFAOYSA-N
rxn:4:203241:222913,O=S(=O)(NCc1ccc(-c2cnc(-c3cccc(OC(F)(F)F)c3)cn2)cc1)C1CC1,SCYCFNMAZHOLBJ-UHFFFAOYSA-N
rxn:4:203242:222396,O=C(NC1CCC(O)CC1)c1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)cc1,QJUPBKGCQYPUSW-UHFFFAOYSA-N
rxn:4:203242:223023,CN(C)C(=O)NCc1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)cc1,MMRYLEFDSULAGJ-UHFFFAOYSA-N
rxn:4:205264:222771,Cc1cc([N+](=O)[O-])cc(-c2ccc(F)c(C(=O)NC3CCCC3)c2)c1C#N,NAVIRAOQFFEVRF-UHFFFAOYSA-N
rxn:4:205603:224424,CCCC1CCC(c2ccc(-c3cncc(CN(C)C)c3)cc2)CC1,FDWIODLUNNNLNT-UHFFFAOYSA-N
rxn:4:205979:224307,CC(C)(C)[Si](C)(C)Oc1cc(F)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)c(F)c1,MUOIIJQFTYSURM-UHFFFAOYSA-N
rxn:4:205979:225209,Cc1nc(N2CCCCC2C)ncc1-c1cnc(-c2ccc(C(F)(F)F)cc2)cn1,HUDFZGOYIKMVJH-UHFFFAOYSA-N
rxn:4:206006:223031,CCNC(=O)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2Cl)c(OC)c1,HIMYFCXJBXNORO-UHFFFAOYSA-N
rxn:4:223062:195161,O=[N+]([O-])c1cc(Cl)c(F)c(-c2cnc(C3CCNCC3)cc2F)c1,VCNUDLXJRJGWJS-UHFFFAOYSA-N
rxn:4:223177:189202,CS(=O)(=O)NCc1ccc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)cc1,WXHJRLYZBBMYJW-UHFFFAOYSA-N
rxn:4:223228:192843,CCC(=O)Nc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc1,IIALOWBZPPONJD-UHFFFAOYSA-N
rxn:4:224013:190751,CCOC(=O)C1CCc2ncc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)cc2C1,QNTKOFVCPXXRLP-UHFFFAOYSA-N
rxn:4:224390:193316,FC(F)(F)c1ccc(-c2ncc(-c3cccc(CN4CCOCC4)c3)cn2)cc1,JMRBBBDZBNZSGA-UHFFFAOYSA-N
rxn:4:224390:193338,FC(F)(F)c1ccc(-c2ncc(-c3cc(Cl)cc(CN4CCOCC4)c3)cn2)cc1,HVGBIBUVIYPDSC-UHFFFAOYSA-N
rxn:4:224686:205979,O=C(c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)c(F)c1)N1CCCCC1,SMKJLFZXPMAGIM-UHFFFAOYSA-N
rxn:4:224688:192843,O=C1CCN(Cc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4F)nc3)cc2Cl)CC1,CLIMELREXOKVGB-UHFFFAOYSA-N
rxn:4:225004:205979,O=C1CCN(Cc2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)CC1,YOQWPLQFYPOEAZ-UHFFFAOYSA-N
rxn:4:225274:203242,COCCOc1c(F)cc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cn2)c(C)c1F,QIPUXYHWKWWYDZ-UHFFFAOYSA-N
rxn:4:182352:225835,COc1cc2c(cc1-c1cnc(-c3ccc(F)cc3)nc1)CCC(=O)C2(C)C,VMWSLRXXCJZJLO-UHFFFAOYSA-N
rxn:4:185737:225955,Cc1nccn1-c1cc(F)c(-c2cc([N+](=O)[O-])cc(F)c2OCC(F)F)cn1,PWODKDNAWNAJQF-UHFFFAOYSA-N
rxn:4:185754:225840,FC(F)(F)C(Oc1cncc(-c2cnc(-c3ccncc3)c(Cl)c2)c1)C(F)(F)F,ORNWXPOWAFCGGA-UHFFFAOYSA-N
rxn:4:186276:224390,CCOC(=O)c1cc(C)c(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1[N+](=O)[O-],SRJCYKGRJLBHGS-UHFFFAOYSA-N
rxn:4:189202:223044,CC(C)NC(=O)c1ccc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)cc1F,YEQHLBITHWYANO-UHFFFAOYSA-N
rxn:4:189941:224390,COC(=O)c1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc(N2CCOCC2)c1,XNPLQEYPTLNALC-UHFFFAOYSA-N
rxn:4:192675:224259,CCc1c(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)[nH]c(C)c1C(C)=O,YPVSAUOZXVDRMR-UHFFFAOYSA-N
rxn:4:192675:224386,CCc1c(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2)[nH]c(C)c1C(C)=O,MYCCTEWBQIMRKG-UHFFFAOYSA-N
rxn:4:192817:222698,O=C(c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1Cl)N1CCC(O)CC1,QQMIQFBVUKVEIT-UHFFFAOYSA-N
rxn:4:192817:222743,CC(c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1)N1CCC(O)CC1,WBEOYYAMRXBUCE-UHFFFAOYSA-N
rxn:4:192842:223123,CC(C)C(=O)Nc1ccc(-c2ccc(-c3cnc(F)c(C(F)(F)F)c3)cc2)cc1,QWHMEFYDASVWEW-UHFFFAOYSA-N
rxn:4:192843:222974,CC(C)(C)NC(=O)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc1,AMDAMDQYJZDGSM-UHFFFAOYSA-N
rxn:4:192851:223185,c1nc(C2CNCCO2)ncc1-c1cc(C2CC2)nc(C2CC2)c1,LOKWCTCQVNXKBE-UHFFFAOYSA-N
rxn:4:192867:222687,CC(=O)N(C)c1ccc(-c2ccc(C(=O)Nc3ccccn3)cc2F)cc1C,CSULIDIGOUCEAK-UHFFFAOYSA-N
rxn:4:192890:222689,Cc1c(-c2ccc(C(=O)Nc3ccc(Cl)cn3)cc2)ccc(C(=O)N(C)C)c1F,OBJIMYPGUMLTRV-UHFFFAOYSA-N
rxn:4:193324:223312,Cc1cc(-c2ccc(C3CNC3)cc2)cnc1OC1CCCC1,ZGJITDNUESHSQR-UHFFFAOYSA-N
rxn:4:194288:224502,COc1cc(C(F)(F)F)nc2ccc(-c3cccc(OCC4CCCCN4C)c3)cc12,YQPZMCMNZGMQFM-UHFFFAOYSA-N
rxn:4:194944:223062,N#Cc1cc(Cl)cc(-c2cnc(C3CCNCC3)cc2F)c1,JRXFOZLNOPNSEH-UHFFFAOYSA-N
rxn:4:196198:224331,O=C1C=CC(=O)N1c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c(Cl)c1,AIFFERABFAPINI-UHFFFAOYSA-N
rxn:4:196451:222855,COc1cc(-c2ccc(-c3cc(F)cc(F)c3)cn2)cc(C2CCCNC2)c1,MPDHFZPSMHYNRF-UHFFFAOYSA-N
rxn:4:196637:228392,Cc1cc(N2C(=O)C=CC2=O)ccc1-c1ccc(C(F)(F)F)cc1,ZJLQNRGPROPVBE-UHFFFAOYSA-N
rxn:4:197044:224013,CN1CCC(c2ccc(-c3cnc(-c4ccc(C(F)(F)F)cc4)nc3Cl)cc2)CC1,ZPCQANSGMSIMMB-UHFFFAOYSA-N
rxn:4:200880:224559,COC1CCN(C2CCN(C(=O)Cc3ccc(-c4ccc(SCc5ccccc5F)cc4)cc3)CC2)CC1,KXNICUZZPMOLRK-UHFFFAOYSA-N
rxn:4:203242:225603,N#CC1(c2cccc(-c3cnc(-c4ccc(OC(F)(F)F)cc4)cn3)c2F)CCC1,OKENDBKNIXZOMH-UHFFFAOYSA-N
rxn:4:205937:222908,COc1cc(-c2ncc[nH]2)ccc1-c1cncc(NC(=O)OC(C)(C)C)c1,WFPIEDKHDXVZNM-UHFFFAOYSA-N
rxn:4:205979:222870,CC(C)CNC(=O)c1cc(F)cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)c1,KVVPDEXKMJGLJJ-UHFFFAOYSA-N
rxn:4:205979:223049,O=C(NC1CC1)c1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3)cn2)c(F)c1,HFKARMFBAPWSBK-UHFFFAOYSA-N
rxn:4:222389:175939,COc1cc(COC2CCCCO2)ccc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1,SMQRXBZBIAHIFO-UHFFFAOYSA-N
rxn:4:222402:192843,CCCNC(=O)Nc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3F)nc2)cc1,IKOHQOSZNKBUQX-UHFFFAOYSA-N
rxn:4:223001:189202,Fc1ccc(C2CCCNC2)cc1-c1ccc(-c2ccc(OC(F)(F)F)cc2)nc1,ZMBZAOQNMMHRNR-UHFFFAOYSA-N
rxn:4:223311:192082,Clc1cc(-c2cccc(C3CNC3)c2)cnc1OC1COC1,YCRHIZNKPMMEOJ-UHFFFAOYSA-N
rxn:4:223311:194579,FS(F)(F)(F)(F)c1ccc2cc(-c3ccc(-c4cccc(C5CNC5)c4)cc3)[nH]c2c1,FCOYNSBYBYUMIR-UHFFFAOYSA-N
rxn:4:224014:186799,O=C(COc1ccc(-c2cnc(-c3cccc(C(F)(F)F)c3)nc2Cl)cc1F)N1CCOCC1,ZFQDCTTWDRRTOB-UHFFFAOYSA-N
rxn:4:224331:193148,Cc1cc(CN2CCC2)ccc1-c1ccc(-c2ccc(C(F)(F)F)cc2)nc1,FCVLLSDEXCIKLT-UHFFFAOYSA-N
rxn:4:224348:190195,CN(Cc1ccc(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)c(Cl)c1)C1CCOCC1,XXOXMEGDXJSRFX-UHFFFAOYSA-N
rxn:4:224390:184467,COC(=O)Cc1cc(-c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)c(C#N)cc1C(F)(F)F,VMLKUCUVTDZKSL-UHFFFAOYSA-N
rxn:4:224390:189958,COc1c(F)cc(C(=O)N2CCOCC2)cc1-c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,VPQBSJKMNODHLD-UHFFFAOYSA-N
rxn:4:225079:197028,CN1CCC(=O)CC1c1ccc(-c2ccc3cc(OC(F)F)ccc3c2)cc1,DOCRCJUNYBHTNE-UHFFFAOYSA-N
rxn:4:225683:189202,Cc1nc(C2CCCOC2)ccc1-c1ccc(-c2ccc(OC(F)(F)F)cc2)nc1,ZLGHWKFCTHWNNO-UHFFFAOYSA-N
rxn:4:225835:194554,Cc1cc(-c2cnc(-c3ccc(F)cc3)nc2)cc2c1N(CC(C)C)C(=O)C2=O,UTDIJYQWSRBKOJ-UHFFFAOYSA-N
rxn:4:226728:188744,COc1cc(-c2ccc(OCC(F)F)cc2F)ccc1C=C[N+](=O)[O-],IMOFDJWCGJSGRP-UHFFFAOYSA-N
rxn:1:39926:23545,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4oc5ncc(-c6ccc(Cl)cc6)cc5c4N)nn3)c12,IXOISASMZKJBLH-UHFFFAOYSA-N
rxn:1:39926:28983,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4nc(Br)cnc4-n4[se]c5cccnc5c4=O)nn3)c12,BSNMGVUDBRKJCH-UHFFFAOYSA-N
rxn:1:39926:3514,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(CSc4nc5ccccc5c5nc(-c6ccncc6)nn45)nn3)c12,MNIWJDVMCVQPTH-UHFFFAOYSA-N
rxn:1:39926:36754,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4ccc(-c5cc(-c6ccncc6)ccc5OC)cc4)nn3)c12,WGFNGFREUUQALG-UHFFFAOYSA-N
rxn:1:39926:8363,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(COc4ccc(-c5nc(-c6ccccn6)no5)cc4)nn3)c12,INTJYYUDUMITEW-UHFFFAOYSA-N
rxn:1:39928:33450,Cc1ccc(C(=O)Nc2cc(I)cc(I)c2)cc1-c1cn(CCN2CCN(C)CC2)nn1,WSTBCRAKZXNLQG-UHFFFAOYSA-N
rxn:1:39928:37350,Cc1c(-c2cc(F)cc(-c3cn(CCN4CCN(C)CC4)nn3)c2)ccc2ccccc12,KOPAAZYDMKANRT-UHFFFAOYSA-N
rxn:1:40148:23548,COC1CCCCC1n1cc(-c2oc3ncc(-c4cccc(Cl)c4)cc3c2N)nn1,CPLNYQCKUKYJJR-UHFFFAOYSA-N
rxn:1:40148:36385,COC1CCCCC1n1cc(-c2cc(F)cc(-c3cc(C)cc4cccnc34)c2)nn1,FICUHBKLNPPMST-UHFFFAOYSA-N
rxn:1:40148:37066,COc1cc2cn[nH]c2cc1-c1ccc(-c2cn(C3CCCCC3OC)nn2)cc1,PIKMPUUYTOBRHR-UHFFFAOYSA-N
rxn:1:40399:23505,CS(=O)(=O)NC(=O)Cn1cc(-c2sc3nc(-c4ccccc4Cl)ccc3c2N)nn1,VSPLZMSZBDIIMZ-UHFFFAOYSA-N
rxn:1:40416:10196,O=c1c2c(-c3ccc(F)cc3)csc2nc(-c2ccccc2)n1Cc1cn(CC=Cc2cn[nH]c2C(F)(F)F)nn1,KTUOXHUODHCJPR-UHFFFAOYSA-N
rxn:1:40421:22812,FC1(F)CCCC1Cn1cc(-c2cncc(-n3nc(-c4ccccc4)c(Br)c3Cl)c2)nn1,XMZYKBXWRVGNQT-UHFFFAOYSA-N
rxn:1:41195:9178,O=C(c1cc(C=CCn2cc(CNc3ccc(-n4cnnn4)cc3)nn2)c[nH]1)C(Cl)(Cl)Cl,ZIEWZGZXMPOSDM-UHFFFAOYSA-N
rxn:1:41377:38692,COc1cc(C=CCn2cc(-c3ccnc(N)c3)nn2)cc(C(F)(F)F)c1,LCJOUJNJYICHIP-UHFFFAOYSA-N
rxn:1:41415:38692,COc1ncc(C(F)(F)F)cc1C=CCn1cc(-c2ccnc(N)c2)nn1,HFHFZOJSCNOVPU-UHFFFAOYSA-N
rxn:1:41608:9178,FC(F)(F)c1cc(Br)ccc1C=CCn1cc(CNc2ccc(-n3cnnn3)cc2)nn1,CFGGXMHILXHMOT-UHFFFAOYSA-N
rxn:1:41627:38966,O=c1cccc(-c2cn(CC=Cc3ccc(OC(F)(F)F)cc3Br)nn2)[nH]1,FUVAZNOACWBNIS-UHFFFAOYSA-N
rxn:1:41716:38966,O=c1cccc(-c2cn(CC=Cc3cccc(S(F)(F)(F)(F)F)c3)nn2)[nH]1,ZFIBFVSMTVIFRU-UHFFFAOYSA-N
rxn:1:59114:30868,Cc1ccncc1C(=O)N1CCCOc2ccccc2-c2noc(n2)CCC(=O)NC(C2CCN(C(=O)c3cn(CCCCc4ccc(N)c(O)c4)nn3)CC2)CC1,KKMGRXCYKYCASC-UHFFFAOYSA-N
rxn:1:59785:30868,Cc1cc(C)cc(S(=O)(=O)N2CCCC(n3cc(C(=O)N4CCC(C5CCN(C(=O)c6cnccc6C)CCCOc6ccccc6-c6noc(n6)CCC(=O)N5)CC4)nn3)C2)c1,XENAVJSHCOXMJY-UHFFFAOYSA-N
rxn:1:60224:25108,Cc1nn(-c2ncnc3[nH]cnc23)c2c1C1(CC(O)=N2)C(=O)N(Cc2cn(CC(C)(C)C(=O)N3CCc4nc5ncc(-c6cnn(C)c6)cc5cc4C3)nn2)c2c(Br)cc(Cl)cc21,STOOBFLPWLDFSC-UHFFFAOYSA-N
rxn:1:61616:30620,CN1CC2(CCCN(C(=O)c3ccc(Cl)c(Cl)c3)CCCOc3ccccc3-c3cncc(c3)C1=O)CCN(C(=O)c1cn(-c3nc(N)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)nn1)CC2,IPKQYUHWCMWJEZ-STGZTNIGSA-N
rxn:1:61629:30690,Cc1cnc2cc(C)c3c(nc(-n4cc(C(=O)N5CCC(C6CCN(C(=O)c7ccccn7)CCCOc7ccccc7-c7noc(n7)CCC(=O)N6)CC5)nn4)n3C)c2n1,QPGKZUYVUXMZIB-UHFFFAOYSA-N
rxn:1:62114:31132,CC(C)(C)c1nn(-c2cc(OCc3cn(CC4CCN(c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nn3)c(Cl)cc2Cl)c(=O)s1,PXCQEENVDXYNCZ-UHFFFAOYSA-N
rxn:1:65240:4286,Cn1c(=O)c2c(nc(OCc3cn(CC4CC(=O)N(c5ccc(Cc6ccncc6)cc5)C4)nn3)n2Cc2cccc(Br)c2)n(C)c1=O,NMXWTTQNVGMAMF-UHFFFAOYSA-N
rxn:1:39926:119,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4sc5nccc(-c6ccccc6F)c5c4N)nn3)c12,CJNZMEPIQIYBJE-UHFFFAOYSA-N
rxn:1:39926:22540,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4ccc(Cn5ncc(-c6ccccc6)c5N)cc4)nn3)c12,XRVCFAPWZRUXLM-UHFFFAOYSA-N
rxn:1:39926:22544,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4ccc(Cn5ncc(-c6ccccc6)c5Cl)cc4)nn3)c12,REYCOPIYPRKTCZ-UHFFFAOYSA-N
rxn:1:39926:22814,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cncc(-n5nc(-c6ccccc6)c(I)c5Cl)c4)nn3)c12,GHGLYIOKWPNWBC-UHFFFAOYSA-N
rxn:1:39926:22821,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cncc(-n5nc(-c6ccccc6)c(Cl)c5I)c4)nn3)c12,KXMNQMKNILAZMG-UHFFFAOYSA-N
rxn:1:39926:28978,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cc(F)c(-n5[se]c6cccnc6c5=O)c(F)c4)nn3)c12,XTHYZZXDNFKBBF-UHFFFAOYSA-N
rxn:1:39926:29003,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cc(-n5[se]c6nccnc6c5=O)ccc4F)nn3)c12,RFAHIJVZANHQNA-UHFFFAOYSA-N
rxn:1:39926:36385,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cc(F)cc(-c5cc(C)cc6cccnc56)c4)nn3)c12,MKOWLYYVNVMUTQ-UHFFFAOYSA-N
rxn:1:39926:36488,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cccc(-c5ccc6cnn(C)c6c5)c4F)nn3)c12,JJZLLKWXNULDNN-UHFFFAOYSA-N
rxn:1:39926:36693,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cccc(-c5ccc6ccn(C)c6c5)c4F)nn3)c12,ZYMXJPAYOWXINI-UHFFFAOYSA-N
rxn:1:39926:37066,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4ccc(-c5cc6[nH]ncc6cc5OC)cc4)nn3)c12,RDOXMDPGADRUDC-UHFFFAOYSA-N
rxn:1:39926:37232,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cccc(-c5cc6c(=O)ccoc6cc5C)c4)nn3)c12,IZWWKSKUWHAIDJ-UHFFFAOYSA-N
rxn:1:39928:29451,CN1CCN(CCn2cc(-c3cc(Nc4ncnc5cc(I)ccc45)ccc3Cl)nn2)CC1,DDXZVZXUJCRYAN-UHFFFAOYSA-N
rxn:1:39928:33667,CN1CCN(CCn2cc(COc3ccc(C=c4sc5nc6ccccc6n5c4=O)cc3I)nn2)CC1,SJEHAYWQWGBJGG-UHFFFAOYSA-N
rxn:1:40296:10122,Cc1cc(C(=O)O)sc1C=CCn1cc(Cn2c(C)nc3scc(-c4ccc(-c5ccccc5)cc4)c3c2=O)nn1,ZLVVFLWOANJQLM-UHFFFAOYSA-N
rxn:1:40296:10303,Cc1ccc(-c2nc3sc(-c4ccccc4)cc3c(=O)n2Cc2cn(CC=Cc3sc(C(=O)O)cc3C)nn2)cc1,QJUVVJBBWYOOEH-UHFFFAOYSA-N
rxn:1:40296:10428,Cc1cc(C(=O)O)sc1C=CCn1cc(Cn2c(=O)[nH]c3scc(-c4ccc5ccccc5c4)c3c2=O)nn1,LMSFFWDNPCXDRN-UHFFFAOYSA-N
rxn:1:40296:8980,Cc1cc(C(=O)O)sc1C=CCn1cc(-c2cccc(NC(=O)c3cc4c(ccc5ccccc54)o3)c2)nn1,NHSGIZZIUZTTHT-UHFFFAOYSA-N
rxn:1:40299:5058,COC(=O)c1ccc(C=CCn2cc(Cn3c(-c4ccc(C)cc4)nc4scc(-c5ccco5)c4c3=O)nn2)s1,HXWIVGWZTSFRDW-UHFFFAOYSA-N
rxn:1:40416:5074,O=c1c2c(-c3ccco3)csc2nc(Cc2ccccc2)n1Cc1cn(CC=Cc2cn[nH]c2C(F)(F)F)nn1,IAHCUIPAZOCPRG-UHFFFAOYSA-N
rxn:1:41151:9178,Nc1cc(C(F)(F)F)ccc1C=CCn1cc(CNc2ccc(-n3cnnn3)cc2)nn1,CHKUZDDSQFFBGZ-UHFFFAOYSA-N
rxn:1:41354:38722,Nc1cncc(-c2cn(CC=Cc3c(Cl)cc(C(F)(F)F)cc3Cl)nn2)c1,OUOLJDAXKSDFKK-UHFFFAOYSA-N
rxn:1:41360:38692,Nc1cc(-c2cn(CC=Cc3ccc(OC(F)(F)F)cc3O)nn2)ccn1,SZVHVLANFLOCEB-UHFFFAOYSA-N
rxn:1:41386:38692,NNc1cc(C(F)(F)F)ccc1C=CCn1cc(-c2ccnc(N)c2)nn1,SQQNHNAPWYHVGD-UHFFFAOYSA-N
rxn:1:41408:38722,Nc1cncc(-c2cn(CC=Cc3cc(OC(F)(F)F)ccc3N)nn2)c1,YSRZFHBRZHJMQA-UHFFFAOYSA-N
rxn:1:41694:9178,FC(F)(F)c1cc(Br)cc(C=CCn2cc(CNc3ccc(-n4cnnn4)cc3)nn2)c1,IDFNRQPMTCPGGT-UHFFFAOYSA-N
rxn:1:43148:9178,Fc1cc(C(F)(F)F)ccc1C#CCn1cc(CNc2ccc(-n3cnnn3)cc2)nn1,OSCOMCSZVHVQII-UHFFFAOYSA-N
rxn:1:43205:9178,Oc1cc(C(F)(F)F)ccc1C#CCn1cc(CNc2ccc(-n3cnnn3)cc2)nn1,JLWVADRQQMJRKH-UHFFFAOYSA-N
rxn:1:43727:9178,FC(F)(F)c1cc(C#CCn2cc(CNc3ccc(-n4cnnn4)cc3)nn2)ccc1Br,GJCBHIOWOAUADJ-UHFFFAOYSA-N
rxn:1:59527:10289,COc1ccc(C)cc1NC(=O)Cn1cc(Cn2c(-c3cccc(C)c3)nc3scc(-c4cccs4)c3c2=O)nn1,JGYHTYZULYQHTN-UHFFFAOYSA-N
rxn:1:62111:30446,CN1CCCN(C(=O)c2ccon2)CCCOc2ccc(C3CC3)cc2[C@H]2C[C@H](CN(C(=O)c3cn(C4CCN(c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nn3)C2)C1=O,RNMAAQORQHVHSK-HCBAGHIHSA-N
rxn:1:65665:14937,O=C1CCC(N2C(=O)c3cccc(N4CCC(c5cn(CC=Cc6cc[nH]n6)nn5)CC4)c3C2=O)C(=O)N1,NIABHLSMZVFDJF-UHFFFAOYSA-N
rxn:1:65665:469,C[C@@](N)(Cc1cn(CC=Cc2cc[nH]n2)nn1)C(=O)O,XLVOFQJMKSHXDA-GFCCVEGCSA-N
rxn:1:65665:623,O=Cc1ccc(OCc2cn(CC=Cc3cc[nH]n3)nn2)c([N+](=O)[O-])c1,WXQFTGLKWZZZNA-UHFFFAOYSA-N
rxn:1:39926:22820,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cncc(-n5nc(-c6ccccc6)c(Br)c5I)c4)nn3)c12,CPWYXSWOTMSNIF-UHFFFAOYSA-N
rxn:1:39926:23504,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4sc5nc(-c6ccc(Cl)cc6)ccc5c4N)nn3)c12,GQWOYEHJAUKUOX-UHFFFAOYSA-N
rxn:1:39926:28984,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cc(-n5[se]c6cccnc6c5=O)ccc4F)nn3)c12,VINGVBFUAOHKHM-UHFFFAOYSA-N
rxn:1:39926:29038,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4nc(Br)cnc4-n4[se]c5ncccc5c4=O)nn3)c12,MTVLQHOYQJYNTL-UHFFFAOYSA-N
rxn:1:39926:29039,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cc(-n5[se]c6ncccc6c5=O)ccc4F)nn3)c12,QWNDFOKEXOQBPE-UHFFFAOYSA-N
rxn:1:39926:32634,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cccc(-c5cccnc5)c4OCc4ccccc4)nn3)c12,RHLAZFKHSQIKKV-UHFFFAOYSA-N
rxn:1:39926:3502,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(COc4ccc(-c5nc(-c6ccccc6)no5)cc4)nn3)c12,WIYHZZFVUYZRIF-UHFFFAOYSA-N
rxn:1:39926:9886,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(CSc4nc5ccccc5c5nc(-c6cccnc6)nn45)nn3)c12,SFJLXFABQLCLRH-UHFFFAOYSA-N
rxn:1:40181:10428,COC1COCC1n1cc(Cn2c(=O)[nH]c3scc(-c4ccc5ccccc5c4)c3c2=O)nn1,NPNLCRXVWWCGBU-UHFFFAOYSA-N
rxn:1:40270:8980,O=C(Nc1cccc(-c2cn(C3(C(F)(F)F)CC3)nn2)c1)c1cc2c(ccc3ccccc32)o1,DPUOQISMALCDMZ-UHFFFAOYSA-N
rxn:1:40421:10371,O=c1[nH]c(SCc2cn(CC3CCCC3(F)F)nn2)nc2scc(-c3ccc4ccccc4c3)c12,HKDBTGGKINTKKV-UHFFFAOYSA-N
rxn:1:40421:28983,O=c1c2ncccc2[se]n1-c1ncc(Br)nc1-c1cn(CC2CCCC2(F)F)nn1,VINGCHHXXUXZSO-UHFFFAOYSA-N
rxn:1:40448:10428,NNC(=O)c1ccc(C=CCn2cc(Cn3c(=O)[nH]c4scc(-c5ccc6ccccc6c5)c4c3=O)nn2)s1,AEWHGYANWZFJBM-UHFFFAOYSA-N
rxn:1:40727:28596,O=c1c(=Cc2cn(Cc3cn(CC=Cc4ccc(C(F)F)c(F)c4)nn3)c3ccccc23)sc2nc3ccccc3n12,MKLZRTWQHPVAAQ-UHFFFAOYSA-N
rxn:1:41354:38692,Nc1cc(-c2cn(CC=Cc3c(Cl)cc(C(F)(F)F)cc3Cl)nn2)ccn1,GKZMEMLNKCAIEJ-UHFFFAOYSA-N
rxn:1:41368:31328,O=Cc1cc(C(F)(F)F)ccc1C=CCn1cc(-c2cnc[nH]c2=O)nn1,ATMRNNNAAGOLRL-UHFFFAOYSA-N
rxn:1:41627:31328,O=c1[nH]cncc1-c1cn(CC=Cc2ccc(OC(F)(F)F)cc2Br)nn1,HKKKHENIBRKCCM-UHFFFAOYSA-N
rxn:1:41627:38692,Nc1cc(-c2cn(CC=Cc3ccc(OC(F)(F)F)cc3Br)nn2)ccn1,JWBDYEFORXOWTB-UHFFFAOYSA-N
rxn:1:41716:38722,Nc1cncc(-c2cn(CC=Cc3cccc(S(F)(F)(F)(F)F)c3)nn2)c1,LJRGZNNMMQAPST-UHFFFAOYSA-N
rxn:1:43139:9178,FC(F)(F)c1cc(C#CCn2cc(CNc3ccc(-n4cnnn4)cc3)nn2)ccc1Cl,YUJPUOGPGKMUKD-UHFFFAOYSA-N
rxn:1:43567:30921,Cc1ocnc1C(=O)N1CCCOc2ccccc2-c2noc(n2)CCC(=O)NC(C2CCN(C(=O)c3cn(CC#Cc4ccccc4Nc4ccccc4)nn3)CC2)CC1,KIOZJXZRONYQPV-UHFFFAOYSA-N
rxn:1:43726:9178,FC(F)(F)c1cc(Br)ccc1C#CCn1cc(CNc2ccc(-n3cnnn3)cc2)nn1,ZOALGWKSOZRODX-UHFFFAOYSA-N
rxn:1:43729:9026,FC(F)(F)c1ccc(C#CCn2cc(CNc3cccc(-n4cnnn4)c3)nn2)c(Br)c1,QJBHYVMWEBORPW-UHFFFAOYSA-N
rxn:1:43729:9178,FC(F)(F)c1ccc(C#CCn2cc(CNc3ccc(-n4cnnn4)cc3)nn2)c(Br)c1,DGKMZTXEUGZTAN-UHFFFAOYSA-N
rxn:1:56721:5941,CCCS(=O)CCn1cc(C(C)(C)Oc2cnc(Cl)cn2)nn1,WQVQWZMKZLCWEM-UHFFFAOYSA-N
rxn:1:61031:30774,CC(C)C(=O)N1CCCC2(CCN(C(=O)c3cn(CCN4CCN(C5CCSCC5)CC4)nn3)CC2)CN(C)C(=O)c2cncc(c2)-c2ccccc2OCC1,LBWJIOBJIYANEN-UHFFFAOYSA-N
rxn:1:61067:25119,Cc1nn(-c2ncnc3[nH]cnc23)c2c1C1(CC(O)=N2)C(=O)N(Cc2cn(-c3ncc4c(n3)CC3CCC5C(CCC6(C)C5CCC6(C)O)C3(C)C4)nn2)c2cc3c(cc21)OCCO3,MPRCUEINCPAYRB-UHFFFAOYSA-N
rxn:1:62271:30635,O=C1CCc2nc(no2)-c2ccccc2OCCCN(C(=O)c2ccc(F)cc2)CCC(C2CCN(C(=O)c3cn(-c4nc5c6ncnc5n4C4OC(COP(=O)(OP(=O)(O)O)OCC5OC(N6)C(O)C5O)C(O)C4O)nn3)CC2)N1,KPDNGGAKJZUCOE-UHFFFAOYSA-N
rxn:1:62485:3885,CC1(C)OC2OC(C3COC(C)(O)O3)C(n3cc(C4(F)CCOC4)nn3)C2O1,XPHMSEUYSUEJJS-UHFFFAOYSA-N
rxn:1:62559:16240,Cc1cc(-n2cc(COc3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccc(F)cc3)nn2)c2c(I)c[nH]c2n1,UDKVFFUOWCYGLV-UHFFFAOYSA-N
rxn:1:63959:6993,N#CC=C(c1ccccn1)N1CC(Cn2cc(Cn3cc(C#N)c(=O)[nH]c3=O)nn2)CC1=O,FUYDGITYOZWHCC-UHFFFAOYSA-N
rxn:1:65665:4959,CN1C(=O)Cc2cc(-c3cc(C#N)nn3Cc3cn(CC=Cc4cc[nH]n4)nn3)ccc21,LZPQZFYUSDIVSM-UHFFFAOYSA-N
rxn:1:39926:10392,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(Cn4nnc5sc(-c6ccccc6)cc5c4=O)nn3)c12,XCQOZXSLOQMLHU-UHFFFAOYSA-N
rxn:1:39926:118,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4sc5nccc(-c6cccc(F)c6)c5c4N)nn3)c12,RPTKXEYOZZCJQV-UHFFFAOYSA-N
rxn:1:39926:22813,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cncc(-n5nc(-c6ccccc6)c(Cl)c5Cl)c4)nn3)c12,XVZAVRZDOSMHLX-UHFFFAOYSA-N
rxn:1:39926:22818,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cncc(-n5nc(-c6ccccc6)c(I)c5Br)c4)nn3)c12,QMVKJYZTILXCFF-UHFFFAOYSA-N
rxn:1:39926:28997,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cc(F)c(-n5[se]c6nccnc6c5=O)c(F)c4)nn3)c12,QNNUAXFYBGCLST-UHFFFAOYSA-N
rxn:1:39926:31128,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(Cn4nnc5c(-c6nccs6)ncn5c4=O)nn3)c12,MHLNYMSQZJPSDS-UHFFFAOYSA-N
rxn:1:39926:36819,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cccc(-c5ccc6nc(C)oc6c5)c4F)nn3)c12,CBMKLXPDISFMOO-UHFFFAOYSA-N
rxn:1:39926:36922,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cccc(-c5ccc6c(ccn6C)c5)c4F)nn3)c12,BAGBMIRRCAVGPO-UHFFFAOYSA-N
rxn:1:39926:420,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cccc(Oc5ccc(I)cn5)c4)nn3)c12,UYECJIFNGVGUFO-UHFFFAOYSA-N
rxn:1:39926:8269,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(COc4ccc(-c5nc(-c6cccnc6)no5)cc4)nn3)c12,OQAIUHDNLLEPHW-UHFFFAOYSA-N
rxn:1:39926:9782,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(CSc4nc(-c5ccc6ccccc6c5)cs4)nn3)c12,SVYFIIFQKDTION-UHFFFAOYSA-N
rxn:1:40354:685,Cc1c(-c2cn(Cc3cc(F)c(C(F)(F)F)cc3F)nn2)c2ncn(Cc3ccccc3)c(=O)c2n1-c1ccccc1,YBFDUEAULCJFGC-UHFFFAOYSA-N
rxn:1:40416:10274,O=c1c2cc(-c3ccccc3)sc2nc(-c2ccc(Cl)cc2)n1Cc1cn(CC=Cc2cn[nH]c2C(F)(F)F)nn1,MSGSWEKFZMAKEJ-UHFFFAOYSA-N
rxn:1:40421:22820,FC1(F)CCCC1Cn1cc(-c2cncc(-n3nc(-c4ccccc4)c(Br)c3I)c2)nn1,YRZUWTOBLCRUFG-UHFFFAOYSA-N
rxn:1:41019:28596,O=c1c(=Cc2cn(Cc3cn(CC=Cc4ccc(F)c(C(F)(F)F)c4)nn3)c3ccccc23)sc2nc3ccccc3n12,NLJQNQBVFGZRNX-UHFFFAOYSA-N
rxn:1:41187:9178,O=[N+]([O-])c1cc(Cl)c(Cl)cc1C=CCn1cc(CNc2ccc(-n3cnnn3)cc2)nn1,QWTIWDJLVOZQNU-UHFFFAOYSA-N
rxn:1:41415:23226,COc1ncc(C(F)(F)F)cc1C=CCn1cc(-c2ccc3cnc(N)cc3c2)nn1,JFQHYUWIKHNQJD-UHFFFAOYSA-N
rxn:1:41627:9178,FC(F)(F)Oc1ccc(C=CCn2cc(CNc3ccc(-n4cnnn4)cc3)nn2)c(Br)c1,SYRHIJWXNOSLHN-UHFFFAOYSA-N
rxn:1:41716:1827,Oc1cncc(-c2cn(CC=Cc3cccc(S(F)(F)(F)(F)F)c3)nn2)c1,ZNQUMNJYQZYBBH-UHFFFAOYSA-N
rxn:1:41720:38692,Nc1cc(-c2cn(CC=Cc3cc(Br)cc(OC(F)(F)F)c3)nn2)ccn1,OQGWYYNMSLIPQG-UHFFFAOYSA-N
rxn:1:43728:9178,FC(F)(F)c1ccc(C#CCn2cc(CNc3ccc(-n4cnnn4)cc3)nn2)c(Cl)c1,GAAAGYVPZSDGMM-UHFFFAOYSA-N
rxn:1:61441:30691,CN1CC2(CCCN(C(=O)c3ccccn3)CCCOc3ccccc3-c3cncc(c3)C1=O)CCN(C(=O)c1cn(Cc3ccc(C(=O)N4CCC(=O)CC4)o3)nn1)CC2,JVYONFANEIDLEX-UHFFFAOYSA-N
rxn:1:61616:27833,Nc1nc(-n2cc(-c3nccc4cc(Cl)c(Cl)cc34)nn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,YJITZUXYXKWLLD-AEVYOOLXSA-N
rxn:1:62214:16240,Cn1c(=O)c2c(nc(OCc3cn(-c4ccc5c(c4)c(I)nn5C(c4ccccc4)(c4ccccc4)c4ccccc4)nn3)n2Cc2ccc(F)cc2)n(C)c1=O,VVEIAMWKTUBRGP-UHFFFAOYSA-N
rxn:1:62688:16240,Cn1c(=O)c2c(nc(OCc3cn(-c4cc(I)cc(I)c4I)nn3)n2Cc2ccc(F)cc2)n(C)c1=O,ZKBIKLZWJBJIOL-UHFFFAOYSA-N
rxn:1:63653:9268,Cc1ncc(C#N)c(N2CC(Cn3cc(CN4C(=O)C5(C(C#N)=C(n6cccc6)N(c6ccc(Br)cn6)C6=C5C(=O)CCC6)c5ccccc54)nn3)CC2=O)n1,ASMZAGYXIVLMIO-UHFFFAOYSA-N
rxn:1:64570:31915,N#Cc1cc(N2CC(Cn3cc(-c4n[nH]c5ncnc(N)c45)nn3)CC2=O)ccc1Br,WDBSFWJKLBBIHU-UHFFFAOYSA-N
rxn:1:64663:15196,Nc1ccc(-c2ccc(N3CC(Cn4cc(-c5cc(=O)[nH]n5-c5cccc(Br)c5)nn4)CC3=O)cc2)cc1,IWNXKBGSUJTTRX-UHFFFAOYSA-N
rxn:1:65665:27934,CC(=O)C(=O)OCc1cn(CC=Cc2cc[nH]n2)nn1,DMFXWXUHPSHQDL-UHFFFAOYSA-N
rxn:1:65665:37713,O=C(O)CC(=O)CCc1cn(CC=Cc2cc[nH]n2)nn1,VCGZTYNZLNVRRX-UHFFFAOYSA-N
rxn:1:65665:39401,COC(=O)C(N)Cc1cn(CC=Cc2cc[nH]n2)nn1,MAXSWLRZALKISG-UHFFFAOYSA-N
rxn:1:65665:7566,COC(=O)[C@H](N)Cc1cn(CC=Cc2cc[nH]n2)nn1,MAXSWLRZALKISG-LLVKDONJSA-N
rxn:1:39926:117,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4sc5nccc(-c6ccc(F)cc6)c5c4N)nn3)c12,STQIPGVHXHLIEI-UHFFFAOYSA-N
rxn:1:39926:15283,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cc(=O)[nH]n4-c4cc(Br)ccn4)nn3)c12,DCASHOWIGCKYAU-UHFFFAOYSA-N
rxn:1:39926:22816,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cncc(-n5nc(-c6ccccc6)c(Br)c5Br)c4)nn3)c12,JYPFQSIGCWNREM-UHFFFAOYSA-N
rxn:1:39926:22822,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cncc(-n5nc(-c6ccccc6)c(I)c5I)c4)nn3)c12,QCRDDFVHGWLLBU-UHFFFAOYSA-N
rxn:1:39926:23499,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4sc5nccc(-c6ccc(Cl)cc6)c5c4N)nn3)c12,WTNHXFRSUOWPJX-UHFFFAOYSA-N
rxn:1:39926:32264,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4c(C(N)=O)ccn5nccc45)nn3)c12,OASDWISEUZGCLA-UHFFFAOYSA-N
rxn:1:39926:36125,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4ccc(-c5ccc6c(cnn6C)c5C)cn4)nn3)c12,BKERAYHGKSHGLB-UHFFFAOYSA-N
rxn:1:39926:36174,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4ccc(-c5cc6c(cc5OC)[nH]c5ccccc56)cc4)nn3)c12,VDVIURFEQDUZIM-UHFFFAOYSA-N
rxn:1:39926:6952,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(Cn4nc(-c5ccncc5)cc4C#N)nn3)c12,HXLOPNLJNBSZQJ-UHFFFAOYSA-N
rxn:1:39926:7950,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(C(=O)Nc4cc(-c5ccccc5F)n[nH]4)nn3)c12,NLFSKOOSZQYTHK-UHFFFAOYSA-N
rxn:1:39926:8564,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(Cn4cnc5ncnc(Cl)c54)nn3)c12,JORPWUSFIPKQSW-UHFFFAOYSA-N
rxn:1:40147:10318,COc1ccc(Cl)cc1NC(=O)Cn1cc(Cn2c(-c3ccncc3)nc3sc(C)c(-c4cccs4)c3c2=O)nn1,JHGQHTXRQNHJKN-UHFFFAOYSA-N
rxn:1:40354:10318,Cc1sc2nc(-c3ccncc3)n(Cc3cn(Cc4cc(F)c(C(F)(F)F)cc4F)nn3)c(=O)c2c1-c1cccs1,TVVPZGCITMRNLZ-UHFFFAOYSA-N
rxn:1:40399:23545,CS(=O)(=O)NC(=O)Cn1cc(-c2oc3ncc(-c4ccc(Cl)cc4)cc3c2N)nn1,ZGMHHYCKTYEEEH-UHFFFAOYSA-N
rxn:1:40421:23487,Nc1c(-c2cn(CC3CCCC3(F)F)nn2)sc2nccc(-c3ccccc3Br)c12,CBTNYEBVJWQSMA-UHFFFAOYSA-N
rxn:1:40448:10196,NNC(=O)c1ccc(C=CCn2cc(Cn3c(-c4ccccc4)nc4scc(-c5ccc(F)cc5)c4c3=O)nn2)s1,XKEZBNSECNYZMQ-UHFFFAOYSA-N
rxn:1:41007:29038,Cc1cc(C=CCn2cc(-c3nc(Br)cnc3-n3[se]c4ncccc4c3=O)nn2)ccc1C(F)(F)F,ZQACSZQDPDGENE-UHFFFAOYSA-N
rxn:1:41009:29038,Cc1cc(C(F)(F)F)ccc1C=CCn1cc(-c2nc(Br)cnc2-n2[se]c3ncccc3c2=O)nn1,KPKBOVBQASWCTL-UHFFFAOYSA-N
rxn:1:41371:31328,O=Cc1ccc(C(F)(F)F)cc1C=CCn1cc(-c2cnc[nH]c2=O)nn1,OJWDVVPVSKWVAT-UHFFFAOYSA-N
rxn:1:41380:38966,O=c1cccc(-c2cn(CC=Cc3ccc(OC(F)(F)F)cc3Cl)nn2)[nH]1,MTWXUHMDSDYDTA-UHFFFAOYSA-N
rxn:1:41409:38722,Nc1cncc(-c2cn(CC=Cc3ccc(OC(F)(F)F)cc3N)nn2)c1,HZKUNVJUFWRVIK-UHFFFAOYSA-N
rxn:1:41499:28596,O=C1C(=O)c2ccc(C=CCn3cc(Cn4cc(C=c5sc6nc7ccccc7n6c5=O)c5ccccc54)nn3)cc2-c2ccccc21,JQTUMMLYTRUCGU-UHFFFAOYSA-N
rxn:1:41609:9178,FC(F)(F)c1cc(C=CCn2cc(CNc3ccc(-n4cnnn4)cc3)nn2)ccc1Br,KTPLSJXXKMULJB-UHFFFAOYSA-N
rxn:1:41720:39389,FC(F)(F)Oc1cc(Br)cc(C=CCn2cc(Cn3cncn3)nn2)c1,ODRRLVXAPOABRG-UHFFFAOYSA-N
rxn:1:43152:9178,FC(F)(F)c1ccc(C#CCn2cc(CNc3ccc(-n4cnnn4)cc3)nn2)cc1Cl,RNMOUAGUAXIAIS-UHFFFAOYSA-N
rxn:1:43727:9026,FC(F)(F)c1cc(C#CCn2cc(CNc3cccc(-n4cnnn4)c3)nn2)ccc1Br,CBFWRKHGSQTNQX-UHFFFAOYSA-N
rxn:1:59014:30890,Cc1nc(C(=O)N2CCCOc3ccccc3-c3noc(n3)CCC(=O)NC(C3CCN(C(=O)c4cn(CCCCc5cnc(Cl)nc5Cl)nn4)CC3)CC2)co1,HENYAMMAGHAIKT-UHFFFAOYSA-N
rxn:1:60009:30725,CN1CC2(CCCN(C(=O)C3CCCC3)CCOc3ccccc3-c3cncc(c3)C1=O)CCN(C(=O)c1cn(C[C@H]3NC(=O)Cc4ccccc4CNC(=O)CC[C@@H](C(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC3=O)nn1)CC2,JAFBIHCYQXDSOZ-YGENRYQBSA-N
rxn:1:61602:16240,Cc1cc2ncccc2c2nc(-n3cc(COc4nc5c(c(=O)n(C)c(=O)n5C)n4Cc4ccc(F)cc4)nn3)n(C)c12,PWCMFSVYYIMLSO-UHFFFAOYSA-N
rxn:1:61690:16240,Cc1c([C@@H](C)n2cc(COc3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccc(F)cc3)nn2)sc2ccccc12,BMCWOEXCVRZXQI-QGZVFWFLSA-N
rxn:1:62110:9201,CC(C1CC2CCC1C2)N1C(=O)c2cccc(OCc3cn(CCN(C)c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)c2C1=O,WUMBPBKGSWSTLB-UHFFFAOYSA-N
rxn:1:62360:30907,CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(-n3cc(C(=O)N4CCC(C5CCN(C(=O)c6cncc(F)c6)CCCOc6ccccc6-c6noc(n6)CCC(=O)N5)CC4)nn3)ccc1-2,JFDRDMDIMLYRMJ-UHFFFAOYSA-N
rxn:1:64663:18845,Cc1ccc(F)c(C(C)n2nccc2-c2cn(CC3CC(=O)N(c4ccc(-c5ccc(N)cc5)cc4)C3)nn2)c1,FZZMBOWBJTXMRU-UHFFFAOYSA-N
rxn:1:64713:16240,Cn1c(=O)c2c(nc(OCc3cn(Cc4cn5cc(Cl)ccc5n4)nn3)n2Cc2ccc(F)cc2)n(C)c1=O,USUOOIQDWQRXQH-UHFFFAOYSA-N
rxn:1:65665:18661,N#CCC(=O)NCc1cn(CC=Cc2cc[nH]n2)nn1,BWKGZPZOWKBLPX-UHFFFAOYSA-N
rxn:1:39926:22677,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cncc(-n5nc(C)c(I)c5Br)c4)nn3)c12,WKPYSQZEBDPLOQ-UHFFFAOYSA-N
rxn:1:39926:23492,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4sc5nccc(-c6cccc(Br)c6)c5c4N)nn3)c12,LHOMVFRMFBRJJX-UHFFFAOYSA-N
rxn:1:39926:23494,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4sc5nc(-c6cccc(Br)c6)ccc5c4N)nn3)c12,YORZOTBPKDKBSI-UHFFFAOYSA-N
rxn:1:39926:31731,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cc(OC)cn5cncc45)nn3)c12,NTRZDQNLYLOWAZ-UHFFFAOYSA-N
rxn:1:39926:32468,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4c(C(N)=O)c(N)nc5[nH]ccc45)nn3)c12,HPPHOSSHCRWAIS-UHFFFAOYSA-N
rxn:1:39926:6959,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(Cn4nc(-c5cccnc5)cc4CCN)nn3)c12,JQZVPIGVASYMSB-UHFFFAOYSA-N
rxn:1:39926:7140,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cncc5c4cnn5-c4cccc(C)c4C)nn3)c12,ZFNZQHORYXFBKX-UHFFFAOYSA-N
rxn:1:39926:7148,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cncc5c4cnn5Cc4ccc(F)cc4)nn3)c12,XAIILFNPCIVEID-UHFFFAOYSA-N
rxn:1:40421:23545,Nc1c(-c2cn(CC3CCCC3(F)F)nn2)oc2ncc(-c3ccc(Cl)cc3)cc12,CQNRSBKNASYDIU-UHFFFAOYSA-N
rxn:1:40421:23548,Nc1c(-c2cn(CC3CCCC3(F)F)nn2)oc2ncc(-c3cccc(Cl)c3)cc12,IHWAIOWQHPUSFW-UHFFFAOYSA-N
rxn:1:40448:10274,NNC(=O)c1ccc(C=CCn2cc(Cn3c(-c4ccc(Cl)cc4)nc4sc(-c5ccccc5)cc4c3=O)nn2)s1,FRJUILHOZZBKBN-UHFFFAOYSA-N
rxn:1:40448:10409,NNC(=O)c1ccc(C=CCn2cc(Cn3c(=O)[nH]c4scc(-c5ccccc5)c4c3=O)nn2)s1,HYPJMCRIFOUIEQ-UHFFFAOYSA-N
rxn:1:40448:10410,Cc1ccc(-c2csc3[nH]c(=O)n(Cc4cn(CC=Cc5ccc(C(=O)NN)s5)nn4)c(=O)c23)cc1,AUIMPEIZJOYUDB-UHFFFAOYSA-N
rxn:1:40838:28596,O=Cc1c(F)cc(C=CCn2cc(Cn3cc(C=c4sc5nc6ccccc6n5c4=O)c4ccccc43)nn2)cc1F,SZBBMYVLGQNOMN-UHFFFAOYSA-N
rxn:1:41005:29038,Cc1ccc(C=CCn2cc(-c3nc(Br)cnc3-n3[se]c4ncccc4c3=O)nn2)cc1C(F)(F)F,CTXMKCHHGGVZTE-UHFFFAOYSA-N
rxn:1:41011:29038,O=c1c2cccnc2[se]n1-c1ncc(Br)nc1-c1cn(CC=Cc2c(F)c(F)c(F)c(F)c2F)nn1,WKYOQTBAMJYQGB-UHFFFAOYSA-N
rxn:1:41012:29038,CCc1cc(C)cc(CC)c1C=CCn1cc(-c2nc(Br)cnc2-n2[se]c3ncccc3c2=O)nn1,LWWFIDUAKSQXLB-UHFFFAOYSA-N
rxn:1:41360:28983,O=c1c2ncccc2[se]n1-c1ncc(Br)nc1-c1cn(CC=Cc2ccc(OC(F)(F)F)cc2O)nn1,SQWLSOZSPLVUMJ-UHFFFAOYSA-N
rxn:1:41360:465,Cc1ccnc(-c2cn(CC=Cc3ccc(OC(F)(F)F)cc3O)nn2)c1,RNKFGOGOKYKYGG-UHFFFAOYSA-N
rxn:1:41715:38692,Nc1cc(-c2cn(CC=Cc3cc(OC(F)(F)F)ccc3O)nn2)ccn1,UUZIPFSWJWTALR-UHFFFAOYSA-N
rxn:1:41716:31328,O=c1[nH]cncc1-c1cn(CC=Cc2cccc(S(F)(F)(F)(F)F)c2)nn1,XQCWRTLDXFBQBN-UHFFFAOYSA-N
rxn:1:43519:9178,Nc1cc(C(F)(F)F)c(C#CCn2cc(CNc3ccc(-n4cnnn4)cc3)nn2)cc1F,FWTZNAIRGUPIJY-UHFFFAOYSA-N
rxn:1:44376:30856,Cc1c(C#CCCn2cc(C(=O)N3CCC4(CCCN(C(=O)CC5CC5)CCCOc5ccccc5-c5cncc(c5)C(=O)N(C)C4)CC3)nn2)cccc1CO,PDWPGFZGSLETKR-UHFFFAOYSA-N
rxn:1:46484:9178,O=[N+]([O-])c1cc(Cl)c(Cl)cc1C=CCCn1cc(CNc2ccc(-n3cnnn3)cc2)nn1,BZFIXANPNRPYEZ-UHFFFAOYSA-N
rxn:1:61616:27874,Nc1nc(-n2cc(-c3ccc(-c4nc5ccccc5[nH]4)cn3)nn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,NZLSTSRKVQJZMJ-DYVMYPEFSA-N
rxn:1:61616:29673,Nc1nc(-n2cc(-c3ccccc3-c3cc(Cl)cc(Br)c3)nn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,HAVNEKQHUQRAKA-ZDXOVATRSA-N
rxn:1:61616:32726,Nc1nc(-n2cc(-c3ccc(-c4ccc(F)cc4)cn3)nn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,UFWFOBAPBBQPQB-WGQQHEPDSA-N
rxn:1:62215:16240,Cn1c(=O)c2c(nc(OCc3cn(-c4nonc4NCn4nnc5ccccc54)nn3)n2Cc2ccc(F)cc2)n(C)c1=O,WOIZXUSKQAJNBP-UHFFFAOYSA-N
rxn:1:65753:16240,Cn1c(=O)c2c(nc(OCc3cn(CC=Cc4cncc(Cl)c4)nn3)n2Cc2ccc(F)cc2)n(C)c1=O,GRZGEDZOAUHKDW-UHFFFAOYSA-N
rxn:1:39926:22546,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4ccc(Cn5ncc(-c6ccccc6)c5I)cc4)nn3)c12,SSBQRNMVGCFNNX-UHFFFAOYSA-N
rxn:1:39926:22666,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cncc(-n5nc(C)c(Br)c5N)c4)nn3)c12,OVNPODBWRXWEFA-UHFFFAOYSA-N
rxn:1:39926:22685,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cncc(-n5nc(C)c(I)c5O)c4)nn3)c12,NLSFQJLVNGKCKQ-UHFFFAOYSA-N
rxn:1:39926:22809,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cncc(-n5nc(-c6ccccc6)c(Cl)c5N)c4)nn3)c12,NKFXBCZZNPTQPY-UHFFFAOYSA-N
rxn:1:39926:22812,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cncc(-n5nc(-c6ccccc6)c(Br)c5Cl)c4)nn3)c12,PLKIDHNZGGYFLN-UHFFFAOYSA-N
rxn:1:39926:22930,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cncc(-n5nc(O)cc5Br)c4)nn3)c12,FLHZZVWSVZXJMH-UHFFFAOYSA-N
rxn:1:39926:22931,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cncc(-n5nc(O)cc5I)c4)nn3)c12,LJSSWRYEHNTQKS-UHFFFAOYSA-N
rxn:1:39926:23491,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4sc5nc(-c6ccc(Br)cc6)ccc5c4N)nn3)c12,QVTCRWWBSNTCKQ-UHFFFAOYSA-N
rxn:1:39926:23546,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4oc5nc(-c6ccc(Cl)cc6)ccc5c4N)nn3)c12,VNRFYZBOCZOPBV-UHFFFAOYSA-N
rxn:1:39926:31747,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cc(OC)c5ncc(F)cc5c4)nn3)c12,ANQVUKPJZMJANB-UHFFFAOYSA-N
rxn:1:39926:32469,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4c(C=O)cnc5[nH]ccc45)nn3)c12,PCQWGPXWJDWSSW-UHFFFAOYSA-N
rxn:1:39926:32632,CCOc1c(-c2cccnc2)cccc1-c1cn(-c2c(C(=O)c3ccc(Cl)cc3Cl)sc3nc(C)cc(COC)c23)nn1,ITDCAFICBTUITP-UHFFFAOYSA-N
rxn:1:39926:37069,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cccc(-c5cn(C)c6ccccc56)c4F)nn3)c12,HFVZAPWXHZRGJP-UHFFFAOYSA-N
rxn:1:39926:9131,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(Cn4ccc5c(OCc6ccccc6)cccc54)nn3)c12,UYJDOJXRLCJSJC-UHFFFAOYSA-N
rxn:1:40181:10122,COC1COCC1n1cc(Cn2c(C)nc3scc(-c4ccc(-c5ccccc5)cc4)c3c2=O)nn1,WXPLGHJIYZAIGJ-UHFFFAOYSA-N
rxn:1:40416:10281,Cc1cccc(-c2nc3scc(-c4ccccc4)c3c(=O)n2Cc2cn(CC=Cc3cn[nH]c3C(F)(F)F)nn2)c1,CYYUNVFLTANWSN-UHFFFAOYSA-N
rxn:1:40416:10356,O=c1c2c(-c3cccs3)csc2nc(Cc2ccccc2)n1Cc1cn(CC=Cc2cn[nH]c2C(F)(F)F)nn1,XXWDXZDFNVFZOR-UHFFFAOYSA-N
rxn:1:40416:28596,O=c1c(=Cc2cn(Cc3cn(CC=Cc4cn[nH]c4C(F)(F)F)nn3)c3ccccc23)sc2nc3ccccc3n12,MYJBOJBBJOFHDZ-UHFFFAOYSA-N
rxn:1:40448:10195,NNC(=O)c1ccc(C=CCn2cc(Cn3c(-c4ccccc4)nc4scc(-c5ccc(Cl)cc5)c4c3=O)nn2)s1,ZTMOCFCYSPHSCI-UHFFFAOYSA-N
rxn:1:40448:10281,Cc1cccc(-c2nc3scc(-c4ccccc4)c3c(=O)n2Cc2cn(CC=Cc3ccc(C(=O)NN)s3)nn2)c1,DUQSPSIGTASZIA-UHFFFAOYSA-N
rxn:1:40448:5049,NNC(=O)c1ccc(C=CCn2cc(Cn3c(-c4ccccc4Cl)nc4scc(-c5ccccc5)c4c3=O)nn2)s1,SUGZUYVSIWOOPA-UHFFFAOYSA-N
rxn:1:41019:179,Cc1cnc(F)c(-c2cn(CC=Cc3ccc(F)c(C(F)(F)F)c3)nn2)c1,PLTWHGPZRCDEEV-UHFFFAOYSA-N
rxn:1:41235:9178,FC1(F)Oc2ccc(C=CCn3cc(CNc4ccc(-n5cnnn5)cc4)nn3)cc2O1,ZZBBHLWZZRHGDD-UHFFFAOYSA-N
rxn:1:41415:22646,COc1ncc(C(F)(F)F)cc1C=CCn1cc(-c2cncc(-n3ncc(CN)c3Cl)c2)nn1,CIZJJVXLRKEVAO-UHFFFAOYSA-N
rxn:1:60009:30647,CN1CC2(CCCN(C(=O)c3ccnn3C)CCCOc3ccccc3-c3cncc(c3)C1=O)CCN(C(=O)c1cn(C[C@H]3NC(=O)Cc4ccccc4CNC(=O)CC[C@@H](C(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC3=O)nn1)CC2,MERPRSYEXUEGLS-ALKIKZFASA-N
rxn:1:60009:30736,CN1CC2(CCCN(C(=O)C3CCCCC3)CCOc3ccccc3-c3cncc(c3)C1=O)CCN(C(=O)c1cn(C[C@H]3NC(=O)Cc4ccccc4CNC(=O)CC[C@@H](C(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC3=O)nn1)CC2,WXHMRGAYDLTPRA-JFDROPRKSA-N
rxn:1:61616:29018,Nc1nc(-n2cc(-c3ccc(-n4[se]c5ccccc5c4=O)cc3)nn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,USAQGROVOSWKOJ-UFRIGAJXSA-N
rxn:1:62115:8384,Cc1csc(Nc2cc(C3CCCCN3C(=O)c3cn(CC4CCCN(c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)nn3)nc(C)n2)n1,VKSWXEOUYZYQNA-UHFFFAOYSA-N
rxn:1:62214:4260,Cn1c(=O)c2c(nc(OCc3cn(-c4ccc5c(c4)c(I)nn5C(c4ccccc4)(c4ccccc4)c4ccccc4)nn3)n2Cc2ccc(Br)cc2)n(C)c1=O,YIXPJLMKZFBUIC-UHFFFAOYSA-N
rxn:1:62214:4286,Cn1c(=O)c2c(nc(OCc3cn(-c4ccc5c(c4)c(I)nn5C(c4ccccc4)(c4ccccc4)c4ccccc4)nn3)n2Cc2cccc(Br)c2)n(C)c1=O,YSJWMQKUVVQOGS-UHFFFAOYSA-N
rxn:1:62423:16240,Cc1cc(-n2cc(COc3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccc(F)cc3)nn2)nc(N)n1,BUSIWZRRXPFGSF-UHFFFAOYSA-N
rxn:1:64663:19094,Nc1ccc(-c2ccc(N3CC(Cn4cc(-c5ccnn5Cc5ccccc5I)nn4)CC3=O)cc2)cc1,OGIYPWOJNKEDCP-UHFFFAOYSA-N
rxn:1:65604:4260,Cn1c(=O)c2c(nc(OCc3cn(Cc4cnc5scc(Br)n45)nn3)n2Cc2ccc(Br)cc2)n(C)c1=O,AEHQECLPUKUVJU-UHFFFAOYSA-N
rxn:1:65771:16240,Cn1c(=O)c2c(nc(OCc3cn(CC=Cc4ccncc4Cl)nn3)n2Cc2ccc(F)cc2)n(C)c1=O,ZKOKCNCATPLTOS-UHFFFAOYSA-N
rxn:1:39926:22548,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4ccc(Cn5ncc(-c6ccccc6)c5O)cc4)nn3)c12,SVUMLSJABMUPCR-UHFFFAOYSA-N
rxn:1:39926:22679,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cncc(-n5nc(C)c(Br)c5I)c4)nn3)c12,JUCAPLNKXHNVBF-UHFFFAOYSA-N
rxn:1:39926:22928,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cncc(-n5nc(O)cc5N)c4)nn3)c12,PXYRTGFQQSIRHY-UHFFFAOYSA-N
rxn:1:39926:23487,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4sc5nccc(-c6ccccc6Br)c5c4N)nn3)c12,WVPRGLWYUNUCSX-UHFFFAOYSA-N
rxn:1:39926:32638,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cccc(-c5cncnc5)c4OCc4ccccc4)nn3)c12,RAODENGTPLVQOO-UHFFFAOYSA-N
rxn:1:39926:36039,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4ccc(-c5cn(C)nc5-c5ccc(F)cc5)cc4)nn3)c12,WKYDBQPREURHNQ-UHFFFAOYSA-N
rxn:1:39926:37481,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4ccc(-c5cc(C)ccc5O)cn4)nn3)c12,YCFJQIOWFLLVNC-UHFFFAOYSA-N
rxn:1:39926:496,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4ccc5c(c4)c(Br)nn5C(c4ccccc4)(c4ccccc4)c4ccccc4)nn3)c12,ZWTWDRQTCOTOBI-UHFFFAOYSA-N
rxn:1:39926:6800,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(Cn4cc(CN)c(-c5ccncc5)n4)nn3)c12,MCRSPMBODHCEBG-UHFFFAOYSA-N
rxn:1:39926:9654,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(Cn4ccc5cc(F)ccc54)nn3)c12,XBXHQFYSFKRHME-UHFFFAOYSA-N
rxn:1:39926:9704,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(CSc4nc(-c5ccc(Br)cc5)cs4)nn3)c12,IYDBRSORLWNMFZ-UHFFFAOYSA-N
rxn:1:40297:10281,COC(=O)c1cc(C=CCn2cc(Cn3c(-c4cccc(C)c4)nc4scc(-c5ccccc5)c4c3=O)nn2)cs1,PPSGUJIEQZXEQB-UHFFFAOYSA-N
rxn:1:40416:10318,Cc1sc2nc(-c3ccncc3)n(Cc3cn(CC=Cc4cn[nH]c4C(F)(F)F)nn3)c(=O)c2c1-c1cccs1,YFWXWOLPTPXXSC-UHFFFAOYSA-N
rxn:1:40421:23584,Nc1c(-c2cn(CC3CCCC3(F)F)nn2)oc2ncc(Cl)cc12,WHEOPIINXGSXBP-UHFFFAOYSA-N
rxn:1:40443:35864,Cn1ccc2c(-c3cncc(-c4cn(CC5CCCCC5(F)F)nn4)c3)cccc21,CIKHLRXKROFQHK-UHFFFAOYSA-N
rxn:1:40553:27386,O=C1CC(c2cn(CC3CO3)nn2)CN1c1nc(-c2ccc(Br)s2)cs1,VXXSUGYIQXYPRM-UHFFFAOYSA-N
rxn:1:40741:23550,Nc1c(-c2cn(CC=Cc3csc(C=CC(=O)O)c3)nn2)oc2nccc(-c3cccc(Cl)c3)c12,NVVIFKDSDBCOSQ-UHFFFAOYSA-N
rxn:1:40743:10196,O=C(O)c1ccc(Cl)c(C=CCn2cc(Cn3c(-c4ccccc4)nc4scc(-c5ccc(F)cc5)c4c3=O)nn2)c1,PLKMZVCEDLXYPI-UHFFFAOYSA-N
rxn:1:40849:29038,Cc1[nH]nc(C(F)(F)F)c1C=CCn1cc(-c2nc(Br)cnc2-n2[se]c3ncccc3c2=O)nn1,RMFYQVQOQGOWKU-UHFFFAOYSA-N
rxn:1:41007:29021,Cc1cc(C=CCn2cc(-c3nc(Br)cnc3-n3[se]c4ccccc4c3=O)nn2)ccc1C(F)(F)F,OXNLTWQLZFUNMJ-UHFFFAOYSA-N
rxn:1:41009:28983,Cc1cc(C(F)(F)F)ccc1C=CCn1cc(-c2nc(Br)cnc2-n2[se]c3cccnc3c2=O)nn1,DMMMIYTUSXSYES-UHFFFAOYSA-N
rxn:1:41415:22650,COc1ncc(C(F)(F)F)cc1C=CCn1cc(-c2cncc(-n3ncc(CN)c3Br)c2)nn1,IPHDLYXSAYDESR-UHFFFAOYSA-N
rxn:1:41415:23267,COc1ncc(C(F)(F)F)cc1C=CCn1cc(-c2cccc(O)c2)nn1,PUNDHJNWYLHMTC-UHFFFAOYSA-N
rxn:1:42970:28596,O=C(O)c1ccc(O)c(C#CCn2cc(Cn3cc(C=c4sc5nc6ccccc6n5c4=O)c4ccccc43)nn2)c1,DVVWLHHBVRPQGE-UHFFFAOYSA-N
rxn:1:43047:28596,O=C(O)c1cc(Cl)ncc1C#CCn1cc(Cn2cc(C=c3sc4nc5ccccc5n4c3=O)c3ccccc32)nn1,KAIUELCCSRQIDI-UHFFFAOYSA-N
rxn:1:43148:9026,Fc1cc(C(F)(F)F)ccc1C#CCn1cc(CNc2cccc(-n3cnnn3)c2)nn1,RDRBHYSOMMFBGA-UHFFFAOYSA-N
rxn:1:43203:28596,O=c1c(=Cc2cn(Cc3cn(CC#Cc4ccccc4OC(F)(F)F)nn3)c3ccccc23)sc2nc3ccccc3n12,GYRJBSFBCCIFJW-UHFFFAOYSA-N
rxn:1:47101:9268,N#CC1=C(n2cccc2)N(c2ccc(Br)cn2)C2=C(C(=O)CCC2)C12C(=O)N(Cc1cn(CC(O)C(O)c3cnc(N)c(O)c3)nn1)c1ccccc12,XPQQZYKGKVSZQT-UHFFFAOYSA-N
rxn:1:49789:30914,CN1CC2(CCCN(C(=O)CC3CCOCC3)CCOc3ccccc3-c3cncc(c3)C1=O)CCN(C(=O)c1cn(CC3C(c4ccc(Br)cc4F)C3(F)F)nn1)CC2,UXMCRCYPZDCQIH-UHFFFAOYSA-N
rxn:1:58642:28596,O=C1C(=O)c2ccc(CCCn3cc(Cn4cc(C=c5sc6nc7ccccc7n6c5=O)c5ccccc54)nn3)cc2-c2ccccc21,YGRPPCLFEDBRRZ-UHFFFAOYSA-N
rxn:1:61616:29117,Cc1ccc(O)c(Cc2ccc(-c3ccc(-c4cn(-c5nc(N)c6ncn([C@@H]7O[C@H](CO)[C@@H](O)[C@H]7O)c6n5)nn4)cc3)cc2)c1,VZAWZOSPFVSYNG-QWOIFIOOSA-N
rxn:1:65736:484,Nc1cncc(C=CCn2cc(-c3cccc(S(F)(F)(F)(F)F)c3)nn2)c1,VOFHZMWUHGFCSU-UHFFFAOYSA-N
rxn:1:65794:484,Oc1cncc(C=CCn2cc(-c3cccc(S(F)(F)(F)(F)F)c3)nn2)c1,FZSHYHKYTRQITR-UHFFFAOYSA-N
rxn:1:39926:10066,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(CNC(=O)c4cc(=O)c5ccc6cccnc6c5[nH]4)nn3)c12,LAZBYWHLJCQEJF-UHFFFAOYSA-N
rxn:1:39926:113,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4sc5nc(-c6cccc(F)c6)ccc5c4N)nn3)c12,RDNXYSYKCXEXCP-UHFFFAOYSA-N
rxn:1:39926:19335,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cnn(Cc5ccc(O)cc5F)c4)nn3)c12,ATPBHSWLRXXQRH-UHFFFAOYSA-N
rxn:1:39926:19408,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cnn(Cc5ccc(O)c(Br)c5)c4)nn3)c12,JZFIOGZOJZWDQX-UHFFFAOYSA-N
rxn:1:39926:22698,CCc1cc(I)n(-c2cncc(-c3cn(-c4c(C(=O)c5ccc(Cl)cc5Cl)sc5nc(C)cc(COC)c45)nn3)c2)n1,FRLPNMJMWZRJHY-UHFFFAOYSA-N
rxn:1:39926:235,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4ccc(Oc5cccc(N)c5)nc4)nn3)c12,SCLWYMHKXHZFSA-UHFFFAOYSA-N
rxn:1:39926:36482,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cc(F)cc(-c5cc(-c6ccccc6)sc5C)c4)nn3)c12,KMNUOWMOJHDFNW-UHFFFAOYSA-N
rxn:1:39926:4964,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(Cn4c(=O)c(-c5ccccc5)nc5ccccc54)nn3)c12,WRXMFZGENFAUKT-UHFFFAOYSA-N
rxn:1:40448:10432,NNC(=O)c1ccc(C=CCn2cc(Cn3c(=O)[nH]c4scc(-c5ccc(-c6ccccc6)cc5)c4c3=O)nn2)s1,KTAVFTMLGAMTJJ-UHFFFAOYSA-N
rxn:1:40448:10457,NNC(=O)c1ccc(C=CCn2cc(Cn3c(=O)[nH]c4scc(-c5cccs5)c4c3=O)nn2)s1,SGLAYRVYSPVUDG-UHFFFAOYSA-N
rxn:1:41360:29002,O=c1c2nccnc2[se]n1-c1ncc(Br)nc1-c1cn(CC=Cc2ccc(OC(F)(F)F)cc2O)nn1,UMSBICBJTDCPSL-UHFFFAOYSA-N
rxn:1:41746:22666,COc1cc(C=CCn2cc(-c3cncc(-n4nc(C)c(Br)c4N)c3)nn2)cc(I)c1O,BHPLVYXKOPHWMO-UHFFFAOYSA-N
rxn:1:41819:22666,COC(=O)c1ccc2c(C=CCn3cc(-c4cncc(-n5nc(C)c(Br)c5N)c4)nn3)c[nH]c2c1,RDLDYVZUTKRMJI-UHFFFAOYSA-N
rxn:1:41848:22666,Cc1ncc(CO)c(C=CCn2cc(-c3cncc(-n4nc(C)c(Br)c4N)c3)nn2)c1O,STBWDVSIXJXNJR-UHFFFAOYSA-N
rxn:1:41857:10318,COc1ccc(NC(=O)Cn2cc(Cn3c(-c4ccncc4)nc4sc(C)c(-c5cccs5)c4c3=O)nn2)cc1Cl,KHGALXYDZGWDIM-UHFFFAOYSA-N
rxn:1:41874:22666,CSc1nc(Cl)c(C=CCn2cc(-c3cncc(-n4nc(C)c(Br)c4N)c3)nn2)c(Cl)n1,NYSUYHRCEUYNOI-UHFFFAOYSA-N
rxn:1:42573:22666,Cc1nn(-c2cncc(-c3cn(CC#Cc4ccc(C(=O)NN)s4)nn3)c2)c(N)c1Br,QTPIXOAKOIBPGN-UHFFFAOYSA-N
rxn:1:42869:28596,O=C(O)c1cccc(Cl)c1C#CCn1cc(Cn2cc(C=c3sc4nc5ccccc5n4c3=O)c3ccccc32)nn1,FHNQTUSDTBSCTQ-UHFFFAOYSA-N
rxn:1:42874:28596,O=C(O)c1ccc(F)c(C#CCn2cc(Cn3cc(C=c4sc5nc6ccccc6n5c4=O)c4ccccc43)nn2)c1,SPFQBVHGFARURG-UHFFFAOYSA-N
rxn:1:42886:28596,O=C(O)c1ccc(Cl)cc1C#CCn1cc(Cn2cc(C=c3sc4nc5ccccc5n4c3=O)c3ccccc32)nn1,GSPZPDMGHWYVST-UHFFFAOYSA-N
rxn:1:42889:28596,O=C(O)c1cc(F)ccc1C#CCn1cc(Cn2cc(C=c3sc4nc5ccccc5n4c3=O)c3ccccc32)nn1,ZRULLRCIQWAJGC-UHFFFAOYSA-N
rxn:1:42933:28596,CC(=O)c1ccc(C#CCn2cc(Cn3cc(C=c4sc5nc6ccccc6n5c4=O)c4ccccc43)nn2)c(Cl)c1,GRJWBBOGEYHQOT-UHFFFAOYSA-N
rxn:1:42955:22666,COc1cc(C#CCn2cc(-c3cncc(-n4nc(C)c(Br)c4N)c3)nn2)cc(F)c1F,DSJTYIXZKLWSDG-UHFFFAOYSA-N
rxn:1:42958:28596,COc1cc(F)c(F)cc1C#CCn1cc(Cn2cc(C=c3sc4nc5ccccc5n4c3=O)c3ccccc32)nn1,YULKLRHINYBKKM-UHFFFAOYSA-N
rxn:1:43002:28596,Cc1nc(C#CCn2cc(Cn3cc(C=c4sc5nc6ccccc6n5c4=O)c4ccccc43)nn2)ccc1[N+](=O)[O-],TVDHBPVKHKYHJR-UHFFFAOYSA-N
rxn:1:43039:28596,O=C(O)c1cc(C#CCn2cc(Cn3cc(C=c4sc5nc6ccccc6n5c4=O)c4ccccc43)nn2)cnc1Cl,FHOQKDVWOSVKRQ-UHFFFAOYSA-N
rxn:1:43520:30827,CCn1cc(C(=O)N2CCCOc3ccccc3-c3cncc(c3)C(=O)N(C)CC3(CCC2)CCN(C(=O)c2cn(CC#Cc4ccc([N+](=O)[O-])c(C(=O)O)c4)nn2)CC3)cn1,SZAKDTPTDBEYBD-UHFFFAOYSA-N
rxn:1:43715:28596,O=C(O)c1cc(C#CCn2cc(Cn3cc(C=c4sc5nc6ccccc6n5c4=O)c4ccccc43)nn2)ccc1Br,KAVAFADVVSJMLX-UHFFFAOYSA-N
rxn:1:43718:28596,O=C(O)c1ccc(Br)cc1C#CCn1cc(Cn2cc(C=c3sc4nc5ccccc5n4c3=O)c3ccccc32)nn1,LFJJVJRRUYNVDR-UHFFFAOYSA-N
rxn:1:58353:21053,Cc1n[nH]c(O)c1C(c1c(C)n[nH]c1O)c1cn(Cc2cn(CCCSc3ncnc4ccccc34)nn2)c2ccccc12,CBIDWWCGUYVPIQ-UHFFFAOYSA-N
rxn:1:59319:21053,Cc1n[nH]c(O)c1C(c1c(C)n[nH]c1O)c1cn(Cc2cn(CCCCc3cccc4cc[nH]c34)nn2)c2ccccc12,IJTKTCCPVLFDJT-UHFFFAOYSA-N
rxn:1:60558:30868,Cc1ccncc1C(=O)N1CCCOc2ccccc2-c2noc(n2)CCC(=O)NC(C2CCN(C(=O)c3cn(-c4ccccc4C(F)(F)C(=N)Sc4nccn4C)nn3)CC2)CC1,FNGRMFOTPKRVTA-UHFFFAOYSA-N
rxn:1:61636:27874,OC[C@H]1O[C@@H](n2cnc3c(I)nc(-n4cc(-c5ccc(-c6nc7ccccc7[nH]6)cn5)nn4)nc32)[C@H](O)[C@@H]1O,ZGPVZRJRESIXTN-DYVMYPEFSA-N
rxn:1:61924:27874,Nc1nc(-n2cc(-c3ccc(-c4nc5ccccc5[nH]4)cn3)nn2)nc2c1ncn2C1OC(CO)C(O)C1O,NZLSTSRKVQJZMJ-UHFFFAOYSA-N
rxn:1:62116:30802,CN1CC2(CCCN(C(=O)C3CCC3)CCCOc3ccccc3-c3cncc(c3)C1=O)CCN(C(=O)c1cn(CC3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)nn1)CC2,IJOTXALKPCFCJS-UHFFFAOYSA-N
rxn:1:39926:19467,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cnn(Cc5cccc(I)c5)c4)nn3)c12,NLQJTIFPRBVVJW-UHFFFAOYSA-N
rxn:1:39926:22667,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cncc(-n5nc(C)c(Cl)c5N)c4)nn3)c12,DNOSKBOIAAURAR-UHFFFAOYSA-N
rxn:1:39926:22681,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cncc(-n5nc(C)c(I)c5I)c4)nn3)c12,HEJKNJGIQFGIIJ-UHFFFAOYSA-N
rxn:1:39926:23502,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4sc5nccc(-c6cccc(OC)c6)c5c4N)nn3)c12,NFAPFEBESYXGIW-UHFFFAOYSA-N
rxn:1:39926:236,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4ccc(Oc5ccc(N)cc5)nc4)nn3)c12,XWXZLOJACRFKJC-UHFFFAOYSA-N
rxn:1:39926:29021,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4nc(Br)cnc4-n4[se]c5ccccc5c4=O)nn3)c12,SPQWTRHMPGDODP-UHFFFAOYSA-N
rxn:1:39926:3832,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cccc(-c5cccc(C=O)n5)n4)nn3)c12,RCKIHWMZRLXBTA-UHFFFAOYSA-N
rxn:1:41007:29002,Cc1cc(C=CCn2cc(-c3nc(Br)cnc3-n3[se]c4nccnc4c3=O)nn2)ccc1C(F)(F)F,NZQNFWOXYVEDDJ-UHFFFAOYSA-N
rxn:1:41128:22666,Cc1nc(Cl)c(C=CCn2cc(-c3cncc(-n4nc(C)c(Br)c4N)c3)nn2)cc1[N+](=O)[O-],SUAXTQMDOHRQOM-UHFFFAOYSA-N
rxn:1:41360:29038,O=c1c2cccnc2[se]n1-c1ncc(Br)nc1-c1cn(CC=Cc2ccc(OC(F)(F)F)cc2O)nn1,AAKHDENNNSXUKO-UHFFFAOYSA-N
rxn:1:41750:22666,COc1ccc(C=CCn2cc(-c3cncc(-n4nc(C)c(Br)c4N)c3)nn2)c(Br)c1O,BBSHYJJUTBJEIT-UHFFFAOYSA-N
rxn:1:41803:22666,CCCn1ncc(C=CCn2cc(-c3cncc(-n4nc(C)c(Br)c4N)c3)nn2)c1C,ZAGQRBDEOURBNO-UHFFFAOYSA-N
rxn:1:42866:28596,O=C(O)c1cc(C#CCn2cc(Cn3cc(C=c4sc5nc6ccccc6n5c4=O)c4ccccc43)nn2)ccc1Cl,KUMRNROFLWCVHD-UHFFFAOYSA-N
rxn:1:42975:22666,Cc1nn(-c2cncc(-c3cn(CC#Cc4cc(SC#N)ccc4N)nn3)c2)c(N)c1Br,KMUQTBSIIICXNE-UHFFFAOYSA-N
rxn:1:42976:22666,Cc1nn(-c2cncc(-c3cn(CC#Cc4ccccc4NC(N)=S)nn3)c2)c(N)c1Br,FOAQTPONHBAMCT-UHFFFAOYSA-N
rxn:1:43004:28596,Nc1cc(C#CCn2cc(Cn3cc(C=c4sc5nc6ccccc6n5c4=O)c4ccccc43)nn2)ccc1[N+](=O)[O-],BXUFLLZLLRTUOS-UHFFFAOYSA-N
rxn:1:43023:22666,Cc1nn(-c2cncc(-c3cn(CC#Cc4cccc(C(F)(F)F)n4)nn3)c2)c(N)c1Br,CQEUNIZESMKBSU-UHFFFAOYSA-N
rxn:1:43026:28596,N#CCc1cc(C#CCn2cc(Cn3cc(C=c4sc5nc6ccccc6n5c4=O)c4ccccc43)nn2)ccc1F,NCOCURUKEIRQJP-UHFFFAOYSA-N
rxn:1:43042:28596,O=C(O)c1cc(C#CCn2cc(Cn3cc(C=c4sc5nc6ccccc6n5c4=O)c4ccccc43)nn2)ncc1F,CELTUTQXDKOZCX-UHFFFAOYSA-N
rxn:1:43049:28596,O=C(O)c1cnc(Cl)c(C#CCn2cc(Cn3cc(C=c4sc5nc6ccccc6n5c4=O)c4ccccc43)nn2)c1,PKNHJLAVKDGZAF-UHFFFAOYSA-N
rxn:1:43127:22666,Cc1nn(-c2cncc(-c3cn(CC#Cc4cc([N+](=O)[O-])cnc4N)nn3)c2)c(N)c1Br,JCGSZGLQPLQHGV-UHFFFAOYSA-N
rxn:1:43128:22666,Cc1nn(-c2cncc(-c3cn(CC#Cc4cnc(N)c([N+](=O)[O-])c4)nn3)c2)c(N)c1Br,IWMABORJAQNOFH-UHFFFAOYSA-N
rxn:1:43265:22666,Cc1nn(-c2cncc(-c3cn(CC#Cc4ccc([N+](=O)[O-])cc4C#N)nn3)c2)c(N)c1Br,QHGLBZMNSGDFAQ-UHFFFAOYSA-N
rxn:1:43716:28596,O=C(O)c1ccc(C#CCn2cc(Cn3cc(C=c4sc5nc6ccccc6n5c4=O)c4ccccc43)nn2)c(Br)c1,SPXNALZJZWAWAE-UHFFFAOYSA-N
rxn:1:43717:28596,O=C(O)c1cc(Br)cc(C#CCn2cc(Cn3cc(C=c4sc5nc6ccccc6n5c4=O)c4ccccc43)nn2)c1,VWNBLYZLSVTQBO-UHFFFAOYSA-N
rxn:1:43720:28596,O=C(O)c1cc(Br)ccc1C#CCn1cc(Cn2cc(C=c3sc4nc5ccccc5n4c3=O)c3ccccc32)nn1,DABRHKRADBRUGL-UHFFFAOYSA-N
rxn:1:44280:28596,Cc1c(C#CCCn2cc(Cn3cc(C=c4sc5nc6ccccc6n5c4=O)c4ccccc43)nn2)ccc(F)c1F,UAZOKUHDAKVPGR-UHFFFAOYSA-N
rxn:1:59847:106,Cc1cc(C)c2c(N)c(-c3cn([C@@H]4CCCCC[C@H]4I)nn3)sc2n1,DFDMDCLBBGJYPW-TZMCWYRMSA-N
rxn:1:60009:30601,CN1CC2(CCCN(C(=O)c3cscn3)CCCOc3ccccc3-c3cncc(c3)C1=O)CCN(C(=O)c1cn(C[C@H]3NC(=O)Cc4ccccc4CNC(=O)CC[C@@H](C(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC3=O)nn1)CC2,FYLWAYDLEHQJMR-UTVRUGRBSA-N
rxn:1:60009:30851,Cc1ncncc1C(=O)N1CCCOc2ccccc2-c2cncc(c2)C(=O)N(C)CC2(CCC1)CCN(C(=O)c1cn(C[C@H]3NC(=O)Cc4ccccc4CNC(=O)CC[C@@H](C(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC3=O)nn1)CC2,STFVPIVJFVLMFE-JFDROPRKSA-N
rxn:1:60471:30185,Cc1nn2c(C)c1CN(Cc1ccc3cccnc3c1)CCN(C(=O)c1cn(-c3ccccc3C(F)(F)c3nc4cc(C(=O)c5ccccc5)ccc4[nH]3)nn1)CCNC(=O)c1cccc(c1)OCCC2,XYUNJEVILXGQPF-UHFFFAOYSA-N
rxn:1:61532:10449,CCc1sc2ncnc(SCc3cn(Cc4nccc(OC)c4OC)nn3)c2c1-c1ccc(Br)cc1,CVWOPYVBNXESGD-UHFFFAOYSA-N
rxn:1:64661:15196,O=C1CC(Cn2cc(-c3cc(=O)[nH]n3-c3cccc(Br)c3)nn2)CN1c1ccc(-c2ccc(F)cc2)cc1,SDOANBUXWAGANR-UHFFFAOYSA-N
rxn:1:39926:222,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4ccc(Oc5ccc(C)cc5)nc4)nn3)c12,PUFPDSBNJZOCBN-UHFFFAOYSA-N
rxn:1:39926:38761,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cnc(N)c(Cc5ccccc5)n4)nn3)c12,GQPWYHTVQBOFCI-UHFFFAOYSA-N
rxn:1:39926:7143,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4cncc5c4cnn5-c4ccc(C)c(C)c4)nn3)c12,LMMMQZZRFBDQLN-UHFFFAOYSA-N
rxn:1:40568:10195,NS(=O)(=O)c1ccc(C=CCn2cc(Cn3c(-c4ccccc4)nc4scc(-c5ccc(Cl)cc5)c4c3=O)nn2)s1,FQYUMZJFJPFZST-UHFFFAOYSA-N
rxn:1:40568:10196,NS(=O)(=O)c1ccc(C=CCn2cc(Cn3c(-c4ccccc4)nc4scc(-c5ccc(F)cc5)c4c3=O)nn2)s1,YXHPDOPIKNDPEH-UHFFFAOYSA-N
rxn:1:40662:23499,Nc1c(-c2cn(CC=Cc3csc(C4OCCO4)c3)nn2)sc2nccc(-c3ccc(Cl)cc3)c12,GWZXXDGESYQTJO-UHFFFAOYSA-N
rxn:1:40662:29039,O=c1c2cccnc2[se]n1-c1ccc(F)c(-c2cn(CC=Cc3csc(C4OCCO4)c3)nn2)c1,IHUYXUJXSYFREJ-UHFFFAOYSA-N
rxn:1:40695:10318,Cc1sc2nc(-c3ccncc3)n(Cc3cn(CC=Cc4ccc5c(c4)CCNC5)nn3)c(=O)c2c1-c1cccs1,KJISZLMKJDLJBW-UHFFFAOYSA-N
rxn:1:40747:10195,O=C(O)c1ccc(F)c(C=CCn2cc(Cn3c(-c4ccccc4)nc4scc(-c5ccc(Cl)cc5)c4c3=O)nn2)c1,DWBFJZXDUDIWPS-UHFFFAOYSA-N
rxn:1:40747:10196,O=C(O)c1ccc(F)c(C=CCn2cc(Cn3c(-c4ccccc4)nc4scc(-c5ccc(F)cc5)c4c3=O)nn2)c1,ZYIBXRYLIIMBIS-UHFFFAOYSA-N
rxn:1:41007:28983,Cc1cc(C=CCn2cc(-c3nc(Br)cnc3-n3[se]c4cccnc4c3=O)nn2)ccc1C(F)(F)F,LWYTXGUVBPIYMA-UHFFFAOYSA-N
rxn:1:41094:22666,COc1cc(C=CCn2cc(-c3cncc(-n4nc(C)c(Br)c4N)c3)nn2)c(C=O)cc1O,GDDGFDASAMPJFC-UHFFFAOYSA-N
rxn:1:41151:28983,Nc1cc(C(F)(F)F)ccc1C=CCn1cc(-c2nc(Br)cnc2-n2[se]c3cccnc3c2=O)nn1,RTDPICQNXCVLIS-UHFFFAOYSA-N
rxn:1:41361:22666,Cc1nn(-c2cncc(-c3cn(CC=Cc4cc(O)ccc4OC(F)(F)F)nn3)c2)c(N)c1Br,SPYLPPLQSVQTMP-UHFFFAOYSA-N
rxn:1:42852:22666,Cc1nn(-c2cncc(-c3cn(CC#Cc4ccccc4C(F)(F)F)nn3)c2)c(N)c1Br,BHGVUACCWHOKGP-UHFFFAOYSA-N
rxn:1:42865:22666,Cc1nn(-c2cncc(-c3cn(CC#Cc4cc(Cl)cc(C=O)c4O)nn3)c2)c(N)c1Br,DNOWYPXQUDKVSS-UHFFFAOYSA-N
rxn:1:42873:28596,O=C(O)c1cccc(F)c1C#CCn1cc(Cn2cc(C=c3sc4nc5ccccc5n4c3=O)c3ccccc32)nn1,LOOXYKDIXUXZDI-UHFFFAOYSA-N
rxn:1:42877:28596,O=C(O)c1ccc(C#CCn2cc(Cn3cc(C=c4sc5nc6ccccc6n5c4=O)c4ccccc43)nn2)c(F)c1,ATXDBSIKOZSVRM-UHFFFAOYSA-N
rxn:1:42879:28596,O=C(O)c1cc(Cl)cc(C#CCn2cc(Cn3cc(C=c4sc5nc6ccccc6n5c4=O)c4ccccc43)nn2)c1,RZXGQXWLTODZDH-UHFFFAOYSA-N
rxn:1:42887:28596,O=C(O)c1cc(Cl)ccc1C#CCn1cc(Cn2cc(C=c3sc4nc5ccccc5n4c3=O)c3ccccc32)nn1,FFDHIWBJZPJASR-UHFFFAOYSA-N
rxn:1:42971:28596,O=C(O)c1ccc(C#CCn2cc(Cn3cc(C=c4sc5nc6ccccc6n5c4=O)c4ccccc43)nn2)c(O)c1,VEWCHMKFZPTMCL-UHFFFAOYSA-N
rxn:1:42975:28596,N#CSc1ccc(N)c(C#CCn2cc(Cn3cc(C=c4sc5nc6ccccc6n5c4=O)c4ccccc43)nn2)c1,CQVFQYIEBQFQQR-UHFFFAOYSA-N
rxn:1:42982:22666,Cc1nn(-c2cncc(-c3cn(CC#Cc4cncc([N+](=O)[O-])c4Cl)nn3)c2)c(N)c1Br,WYXGRHWHHIWVDF-UHFFFAOYSA-N
rxn:1:43016:22666,Cc1nn(-c2cncc(-c3cn(CC#Cc4cncc(C(F)(F)F)c4)nn3)c2)c(N)c1Br,VPJKVRYMJUAADT-UHFFFAOYSA-N
rxn:1:43077:28596,Nc1ccc(C(=O)O)cc1C#CCn1cc(Cn2cc(C=c3sc4nc5ccccc5n4c3=O)c3ccccc32)nn1,YABZBIXHYGEYQZ-UHFFFAOYSA-N
rxn:1:43102:28596,NC(=O)c1ccc(F)cc1C#CCn1cc(Cn2cc(C=c3sc4nc5ccccc5n4c3=O)c3ccccc32)nn1,KHBXNXDYOHFGQT-UHFFFAOYSA-N
rxn:1:43194:28596,O=C(O)c1cc(F)c(C#CCn2cc(Cn3cc(C=c4sc5nc6ccccc6n5c4=O)c4ccccc43)nn2)cc1Cl,XIFNEKHOCGMEQR-UHFFFAOYSA-N
rxn:1:43246:22666,Cc1nc(Cl)c([N+](=O)[O-])cc1C#CCn1cc(-c2cncc(-n3nc(C)c(Br)c3N)c2)nn1,IAIIDAJOUDXSMS-UHFFFAOYSA-N
rxn:1:43368:21053,Cc1n[nH]c(O)c1C(c1c(C)n[nH]c1O)c1cn(Cc2cn(CC#Cc3ccc4ccc(O)cc4c3)nn2)c2ccccc12,ASFPAAVMUPVCKZ-UHFFFAOYSA-N
rxn:1:43599:28596,O=C(O)c1cnc2cc(C#CCn3cc(Cn4cc(C=c5sc6nc7ccccc7n6c5=O)c5ccccc54)nn3)ccc2c1O,RJUAKNMOEBWQFY-UHFFFAOYSA-N
rxn:1:62024:30366,Nc1ncnc2c1nc(-n1cc(C(=O)N3CCC4(CCCN(c5cnccn5)CCN(Cc5ccccc5)C(=O)c5ccccc5OC4)CC3)nn1)n2[C@@H]1O[C@H](CO)[C@H](O)C1O,RNWKELUPRDNKFS-JDYGUWFOSA-N
rxn:1:40421:22931,Oc1cc(I)n(-c2cncc(-c3cn(CC4CCCC4(F)F)nn3)c2)n1,CXOGLPKVORWCAY-UHFFFAOYSA-N
rxn:1:40568:10289,Cc1cccc(-c2nc3scc(-c4cccs4)c3c(=O)n2Cc2cn(CC=Cc3ccc(S(N)(=O)=O)s3)nn2)c1,MAISSAUQEZPHNK-UHFFFAOYSA-N
rxn:1:40662:117,Nc1c(-c2cn(CC=Cc3csc(C4OCCO4)c3)nn2)sc2nccc(-c3ccc(F)cc3)c12,VIJIIOQCSQIWGO-UHFFFAOYSA-N
rxn:1:40737:10164,O=Cc1cc(Cl)cc(C=CCn2cc(-c3cccc(NC(=O)c4ccc(-n5cccc5)cc4)c3)nn2)c1O,USRYVVYQHLUCRB-UHFFFAOYSA-N
rxn:1:40741:36445,Cn1ccc2c(-c3cc(F)cc(-c4cn(CC=Cc5csc(C=CC(=O)O)c5)nn4)c3)cccc21,UVMJUWZAVSITDL-UHFFFAOYSA-N
rxn:1:40806:22666,Cc1ccc(F)c(C=O)c1C=CCn1cc(-c2cncc(-n3nc(C)c(Br)c3N)c2)nn1,LVWJNEAXCBZBFO-UHFFFAOYSA-N
rxn:1:40813:22666,CC(=O)c1ccc(F)cc1C=CCn1cc(-c2cncc(-n3nc(C)c(Br)c3N)c2)nn1,PPQYZSHZCJZEQX-UHFFFAOYSA-N
rxn:1:40851:22666,Cc1nn(-c2cncc(-c3cn(CC=Cc4cc(SC#N)ccc4N)nn3)c2)c(N)c1Br,RKYNCYVOQXIPCA-UHFFFAOYSA-N
rxn:1:40851:37407,Cc1nc(OCc2ccccc2)ccc1-c1cccc(-c2cn(CC=Cc3cc(SC#N)ccc3N)nn2)c1,ZAEWFIRHZOPFLK-UHFFFAOYSA-N
rxn:1:40854:10289,Cc1cccc(-c2nc3scc(-c4cccs4)c3c(=O)n2Cc2cn(CC=Cc3ccc(NC(N)=S)cc3)nn2)c1,GBXPDJMDDNWQAP-UHFFFAOYSA-N
rxn:1:40861:22822,Cc1nn(C)c(C(=O)O)c1C=CCn1cc(-c2cncc(-n3nc(-c4ccccc4)c(I)c3I)c2)nn1,MOOSMMNORVUQQC-UHFFFAOYSA-N
rxn:1:40882:10289,Cc1cccc(-c2nc3scc(-c4cccs4)c3c(=O)n2Cc2cn(CC=Cc3ccc(/C(N)=N/O)cc3)nn2)c1,AXWJBWFNGUBAST-UHFFFAOYSA-N
rxn:1:41155:22931,Nc1ccc(C=CCn2cc(-c3cncc(-n4nc(O)cc4I)c3)nn2)c(C(F)(F)F)c1,NKIVAZXELPFSTN-UHFFFAOYSA-N
rxn:1:41409:29002,Nc1cc(OC(F)(F)F)ccc1C=CCn1cc(-c2nc(Br)cnc2-n2[se]c3nccnc3c2=O)nn1,DEGYWJRCUBFHBQ-UHFFFAOYSA-N
rxn:1:41746:22667,COc1cc(C=CCn2cc(-c3cncc(-n4nc(C)c(Cl)c4N)c3)nn2)cc(I)c1O,WWNCRFTYKWEYOG-UHFFFAOYSA-N
rxn:1:41819:22667,COC(=O)c1ccc2c(C=CCn3cc(-c4cncc(-n5nc(C)c(Cl)c5N)c4)nn3)c[nH]c2c1,MVWBNHRKXNVDKN-UHFFFAOYSA-N
rxn:1:41819:22679,COC(=O)c1ccc2c(C=CCn3cc(-c4cncc(-n5nc(C)c(Br)c5I)c4)nn3)c[nH]c2c1,VMSOFIVNASGZOU-UHFFFAOYSA-N
rxn:1:41874:22667,CSc1nc(Cl)c(C=CCn2cc(-c3cncc(-n4nc(C)c(Cl)c4N)c3)nn2)c(Cl)n1,MJDTUKRZOAIQPV-UHFFFAOYSA-N
rxn:1:41874:22675,CSc1nc(Cl)c(C=CCn2cc(-c3cncc(-n4nc(C)c(Br)c4Br)c3)nn2)c(Cl)n1,UWKIKDUZBYJGIH-UHFFFAOYSA-N
rxn:1:42541:22666,Cc1nn(-c2cncc(-c3cn(CC#Cc4cn[nH]c4C(F)(F)F)nn3)c2)c(N)c1Br,YNTNBVCXDZYQCG-UHFFFAOYSA-N
rxn:1:42853:22666,Cc1nn(-c2cncc(-c3cn(CC#Cc4cccc(C(F)(F)F)c4)nn3)c2)c(N)c1Br,UWLBJRWYJPWPDW-UHFFFAOYSA-N
rxn:1:42888:28596,O=C(O)c1ccc(F)cc1C#CCn1cc(Cn2cc(C=c3sc4nc5ccccc5n4c3=O)c3ccccc32)nn1,FACLXSVWAVFSSM-UHFFFAOYSA-N
rxn:1:42965:28596,COc1ccc(C#CCn2cc(Cn3cc(C=c4sc5nc6ccccc6n5c4=O)c4ccccc43)nn2)c(F)c1F,MXBWSJJQUKXONF-UHFFFAOYSA-N
rxn:1:42966:22666,COc1c(F)cc(C#CCn2cc(-c3cncc(-n4nc(C)c(Br)c4N)c3)nn2)cc1F,XDHFGZXNVYFZSQ-UHFFFAOYSA-N
rxn:1:43035:22666,Cc1nn(-c2cncc(-c3cn(CC#Cc4cc(F)c(C#N)cc4F)nn3)c2)c(N)c1Br,WZFOLPOBROBSRC-UHFFFAOYSA-N
rxn:1:43037:22666,Cc1nn(-c2cncc(-c3cn(CC#Cc4cc(F)c(F)cc4C#N)nn3)c2)c(N)c1Br,QBKWVDPGYSRNJY-UHFFFAOYSA-N
rxn:1:43040:28596,O=C(O)c1cc(C#CCn2cc(Cn3cc(C=c4sc5nc6ccccc6n5c4=O)c4ccccc43)nn2)cnc1F,KBZROBXYIUGDHT-UHFFFAOYSA-N
rxn:1:43057:22666,Cc1nn(-c2cncc(-c3cn(CC#Cc4cc(F)cc([N+](=O)[O-])c4)nn3)c2)c(N)c1Br,IWRNVMSOFHHLCU-UHFFFAOYSA-N
rxn:1:43141:22666,Cc1nn(-c2cncc(-c3cn(CC#Cc4cc(Cl)ccc4C(F)(F)F)nn3)c2)c(N)c1Br,ANXQDEMTPNYZOP-UHFFFAOYSA-N
rxn:1:45967:22666,CSc1ncc(C=CCCn2cc(-c3cncc(-n4nc(C)c(Br)c4N)c3)nn2)c(O)n1,FFLPCDDKUYUQKL-UHFFFAOYSA-N
rxn:1:49462:30813,Cc1cccc(C(=O)N2CCCCn3nc(C)cc3C(=O)N(C)CC3(CCC2)CCCN(C(=O)c2cn(-c4nc5c(N)ncnc5n4[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)nn2)C3)c1,GPIPRMHNGXATNN-YRJIWMQASA-N
rxn:1:61922:30620,CN1CC2(CCCN(C(=O)c3ccc(Cl)c(Cl)c3)CCCOc3ccccc3-c3cncc(c3)C1=O)CCN(C(=O)c1cn(C3C(O)C(CO)OC3n3cnc4c(N)ncnc43)nn1)CC2,WCMISHKJMISLNL-UHFFFAOYSA-N
rxn:1:62113:30846,CN1CC2(CCCN(C(=O)C3CCOCC3)CCCOc3ccccc3-c3cncc(c3)C1=O)CCN(C(=O)c1cn(C3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)nn1)CC2,BMFYNATXDBHZJB-UHFFFAOYSA-N
rxn:1:39926:226,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4ccc(Oc5ccc(F)cc5)nc4)nn3)c12,BMKMJZFLBVSZCD-UHFFFAOYSA-N
rxn:1:40448:22666,Cc1nn(-c2cncc(-c3cn(CC=Cc4ccc(C(=O)NN)s4)nn3)c2)c(N)c1Br,GHJCQKJZKRDENQ-UHFFFAOYSA-N
rxn:1:40638:30850,Cc1ncncc1C(=O)N1CCCOc2ccccc2-c2noc(n2)CCC(=O)NC(C2CCN(C(=O)c3cn(CC=Cc4ccc5ncsc5c4)nn3)CC2)CC1,PTWUIYPCRSSXCD-UHFFFAOYSA-N
rxn:1:40662:119,Nc1c(-c2cn(CC=Cc3csc(C4OCCO4)c3)nn2)sc2nccc(-c3ccccc3F)c12,LXRXTXOAAHIDIA-UHFFFAOYSA-N
rxn:1:40662:28984,O=c1c2ncccc2[se]n1-c1ccc(F)c(-c2cn(CC=Cc3csc(C4OCCO4)c3)nn2)c1,QMHKCNGRQBMZPU-UHFFFAOYSA-N
rxn:1:40695:22666,Cc1nn(-c2cncc(-c3cn(CC=Cc4ccc5c(c4)CCNC5)nn3)c2)c(N)c1Br,UYIZIELJYGIAJO-UHFFFAOYSA-N
rxn:1:40701:10318,Cc1sc2nc(-c3ccncc3)n(Cc3cn(CC=Cc4ccc5c(c4)CNCC5)nn3)c(=O)c2c1-c1cccs1,BKWYKBNCFFFGTP-UHFFFAOYSA-N
rxn:1:40814:22666,CC(=O)c1cc(F)ccc1C=CCn1cc(-c2cncc(-n3nc(C)c(Br)c3N)c2)nn1,DDJZLWYQRDZOOB-UHFFFAOYSA-N
rxn:1:40864:10428,Nc1ncc(C(=O)O)cc1C=CCn1cc(Cn2c(=O)[nH]c3scc(-c4ccc5ccccc5c4)c3c2=O)nn1,TYKTYTRYKNDNCI-UHFFFAOYSA-N
rxn:1:40864:36033,Cc1cc(OCc2ccccc2)ccc1-c1cccc(-c2cn(CC=Cc3cc(C(=O)O)cnc3N)nn2)c1,CBKBCSATKVFEFD-UHFFFAOYSA-N
rxn:1:40864:685,Cc1c(-c2cn(CC=Cc3cc(C(=O)O)cnc3N)nn2)c2ncn(Cc3ccccc3)c(=O)c2n1-c1ccccc1,OOVAGERXJRVRDG-UHFFFAOYSA-N
rxn:1:40869:37407,Cc1ncc([N+](=O)[O-])cc1C=CCn1cc(-c2cccc(-c3ccc(OCc4ccccc4)nc3C)c2)nn1,NIYDXVIRMMSEAC-UHFFFAOYSA-N
rxn:1:40924:28596,O=C(O)c1cc(Cl)ncc1C=CCn1cc(Cn2cc(C=c3sc4nc5ccccc5n4c3=O)c3ccccc32)nn1,VHMYJXKXNFWWKE-UHFFFAOYSA-N
rxn:1:40943:10289,Cc1cccc(-c2nc3scc(-c4cccs4)c3c(=O)n2Cc2cn(CC=Cc3ccc(N)c(C(=O)O)c3)nn2)c1,PGJSCYQHEXIMEJ-UHFFFAOYSA-N
rxn:1:41008:22931,Cc1ccc(C(F)(F)F)cc1C=CCn1cc(-c2cncc(-n3nc(O)cc3I)c2)nn1,JSSYCDLPMLWRDQ-UHFFFAOYSA-N
rxn:1:41819:22668,COC(=O)c1ccc2c(C=CCn3cc(-c4cncc(-n5nc(C)c(I)c5N)c4)nn3)c[nH]c2c1,YBGQGZGNYKPNSJ-UHFFFAOYSA-N
rxn:1:41819:22675,COC(=O)c1ccc2c(C=CCn3cc(-c4cncc(-n5nc(C)c(Br)c5Br)c4)nn3)c[nH]c2c1,JWNLSVFEDHMZAU-UHFFFAOYSA-N
rxn:1:42944:22666,CC(=O)c1ccc(C#CCn2cc(-c3cncc(-n4nc(C)c(Br)c4N)c3)nn2)cc1C,LEMFVHIAPXEEFL-UHFFFAOYSA-N
rxn:1:42974:22666,Cc1nn(-c2cncc(-c3cn(CC#Cc4cnc(C(F)(F)F)nc4)nn3)c2)c(N)c1Br,GVPZFOKCTCRILP-UHFFFAOYSA-N
rxn:1:42975:22667,Cc1nn(-c2cncc(-c3cn(CC#Cc4cc(SC#N)ccc4N)nn3)c2)c(N)c1Cl,KHIKQTZIRDUXAG-UHFFFAOYSA-N
rxn:1:42975:22668,Cc1nn(-c2cncc(-c3cn(CC#Cc4cc(SC#N)ccc4N)nn3)c2)c(N)c1I,LECWJNPBJSAGCG-UHFFFAOYSA-N
rxn:1:42975:22679,Cc1nn(-c2cncc(-c3cn(CC#Cc4cc(SC#N)ccc4N)nn3)c2)c(I)c1Br,NDTAQDNODPLVBF-UHFFFAOYSA-N
rxn:1:42975:22687,CCc1nn(-c2cncc(-c3cn(CC#Cc4cc(SC#N)ccc4N)nn3)c2)c(N)c1Br,XRFQMDAIVUOLNX-UHFFFAOYSA-N
rxn:1:42994:22666,Cc1nn(-c2cncc(-c3cn(CC#Cc4cc([N+](=O)[O-])ccc4N)nn3)c2)c(N)c1Br,AIOHLSJCILZDKE-UHFFFAOYSA-N
rxn:1:43005:22666,Cc1nn(-c2cncc(-c3cn(CC#Cc4ccc(N)c([N+](=O)[O-])c4)nn3)c2)c(N)c1Br,FXFMAXZZDMNGMX-UHFFFAOYSA-N
rxn:1:43065:22666,Cc1nn(-c2cncc(-c3cn(CC#Cc4ccc(F)c([N+](=O)[O-])c4)nn3)c2)c(N)c1Br,PAVANUSVMCXVSJ-UHFFFAOYSA-N
rxn:1:43127:22668,Cc1nn(-c2cncc(-c3cn(CC#Cc4cc([N+](=O)[O-])cnc4N)nn3)c2)c(N)c1I,QTNPQDUFXRYXAQ-UHFFFAOYSA-N
rxn:1:43127:22679,Cc1nn(-c2cncc(-c3cn(CC#Cc4cc([N+](=O)[O-])cnc4N)nn3)c2)c(I)c1Br,DJKZAOJZLAYIPZ-UHFFFAOYSA-N
rxn:1:43280:22666,Cc1nn(-c2cncc(-c3cn(CC#Cc4ccc(N)cc4C(F)(F)F)nn3)c2)c(N)c1Br,FICXUNLDKDNNFH-UHFFFAOYSA-N
rxn:1:43343:22666,Cc1nn(-c2cncc(-c3cn(CC#Cc4cc([N+](=O)[O-])c(N)nc4Cl)nn3)c2)c(N)c1Br,VJVXQTIPPZXMRS-UHFFFAOYSA-N
rxn:1:43360:22666,Cc1nn(-c2cncc(-c3cn(CC#Cc4ccc5c(c4)OC(F)(F)O5)nn3)c2)c(N)c1Br,XNSTZSJTFCFDMI-UHFFFAOYSA-N
rxn:1:45134:22666,Cc1nn(-c2cncc(-c3cn(-c4ccc(OCC5CCCO5)cc4)nn3)c2)c(N)c1Br,YDRZVZZTPGBSDL-UHFFFAOYSA-N
rxn:1:46070:22666,COc1ncc(Cl)cc1C=CCCn1cc(-c2cncc(-n3nc(C)c(Br)c3N)c2)nn1,NSJFGBNCDHLVFD-UHFFFAOYSA-N
rxn:1:48953:9351,CC(C(=O)NCc1cn(CCC(O)C(O)c2cnc3[nH]ccc3c2)nn1)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O,LRGFZVBQUYMNKY-UHFFFAOYSA-N
rxn:1:40662:118,Nc1c(-c2cn(CC=Cc3csc(C4OCCO4)c3)nn2)sc2nccc(-c3cccc(F)c3)c12,VWGGRBWWKXUKHL-UHFFFAOYSA-N
rxn:1:40662:23545,Nc1c(-c2cn(CC=Cc3csc(C4OCCO4)c3)nn2)oc2ncc(-c3ccc(Cl)cc3)cc12,KAGJIVXEIJFYJQ-UHFFFAOYSA-N
rxn:1:40813:685,CC(=O)c1ccc(F)cc1C=CCn1cc(-c2c(C)n(-c3ccccc3)c3c(=O)n(Cc4ccccc4)cnc23)nn1,SVZBVRLGPSVFKX-UHFFFAOYSA-N
rxn:1:40851:10428,N#CSc1ccc(N)c(C=CCn2cc(Cn3c(=O)[nH]c4scc(-c5ccc6ccccc6c5)c4c3=O)nn2)c1,RCJYFZXBLOVVNN-UHFFFAOYSA-N
rxn:1:40851:29117,Cc1ccc(O)c(Cc2ccc(-c3ccc(-c4cn(CC=Cc5cc(SC#N)ccc5N)nn4)cc3)cc2)c1,XWYVOAUMMCBOAZ-UHFFFAOYSA-N
rxn:1:40861:22820,Cc1nn(C)c(C(=O)O)c1C=CCn1cc(-c2cncc(-n3nc(-c4ccccc4)c(Br)c3I)c2)nn1,RGIZGRRJEASBMT-UHFFFAOYSA-N
rxn:1:40879:10318,Cc1cc([N+](=O)[O-])cnc1C=CCn1cc(Cn2c(-c3ccncc3)nc3sc(C)c(-c4cccs4)c3c2=O)nn1,SZDCHKXSZPKGMN-UHFFFAOYSA-N
rxn:1:40882:10318,Cc1sc2nc(-c3ccncc3)n(Cc3cn(CC=Cc4ccc(/C(N)=N/O)cc4)nn3)c(=O)c2c1-c1cccs1,NWCWWRCEFZOSBT-UHFFFAOYSA-N
rxn:1:40882:5051,N/C(=N\O)c1ccc(C=CCn2cc(Cn3c(-c4ccc(Cl)cc4)nc4scc(-c5ccco5)c4c3=O)nn2)cc1,XTGOPTQLBJRWCI-UHFFFAOYSA-N
rxn:1:40914:28596,N#Cc1cc(F)c(F)cc1C=CCn1cc(Cn2cc(C=c3sc4nc5ccccc5n4c3=O)c3ccccc32)nn1,ATSMZXIBBXBOGH-UHFFFAOYSA-N
rxn:1:40981:22666,COc1ccc(C=CCn2cc(-c3cncc(-n4nc(C)c(Br)c4N)c3)nn2)cc1C#N,IWJCIURQPPWEEB-UHFFFAOYSA-N
rxn:1:40985:22666,COc1ccc(C#N)cc1C=CCn1cc(-c2cncc(-n3nc(C)c(Br)c3N)c2)nn1,LHRPHRRALOWIHB-UHFFFAOYSA-N
rxn:1:41151:22931,Nc1cc(C(F)(F)F)ccc1C=CCn1cc(-c2cncc(-n3nc(O)cc3I)c2)nn1,UEAIPZFXMRCDRZ-UHFFFAOYSA-N
rxn:1:41394:22931,N#Cc1cc(C(F)(F)F)ccc1C=CCn1cc(-c2cncc(-n3nc(O)cc3I)c2)nn1,PEJVGRUYWXYGNW-UHFFFAOYSA-N
rxn:1:41454:22666,COC(=O)c1cc2ccc(C=CCn3cc(-c4cncc(-n5nc(C)c(Br)c5N)c4)nn3)cc2[nH]1,XMCMZQDRGMOOEV-UHFFFAOYSA-N
rxn:1:41744:22666,COc1cc(Br)cc(C=CCn2cc(-c3cncc(-n4nc(C)c(Br)c4N)c3)nn2)c1O,PFYDJXPAOBISOR-UHFFFAOYSA-N
rxn:1:41750:22668,COc1ccc(C=CCn2cc(-c3cncc(-n4nc(C)c(I)c4N)c3)nn2)c(Br)c1O,FQDJFIHUURLTIZ-UHFFFAOYSA-N
rxn:1:41750:22679,COc1ccc(C=CCn2cc(-c3cncc(-n4nc(C)c(Br)c4I)c3)nn2)c(Br)c1O,PJIKYZRMQUPDQD-UHFFFAOYSA-N
rxn:1:41819:22677,COC(=O)c1ccc2c(C=CCn3cc(-c4cncc(-n5nc(C)c(I)c5Br)c4)nn3)c[nH]c2c1,OSDMWZYSJJUYOY-UHFFFAOYSA-N
rxn:1:41819:22699,CCc1nn(-c2cncc(-c3cn(CC=Cc4c[nH]c5cc(C(=O)OC)ccc45)nn3)c2)c(I)c1Br,CAYKBUFGUXGVNH-UHFFFAOYSA-N
rxn:1:42852:22668,Cc1nn(-c2cncc(-c3cn(CC#Cc4ccccc4C(F)(F)F)nn3)c2)c(N)c1I,RUGPELDEHJUASY-UHFFFAOYSA-N
rxn:1:42930:22666,Cc1ccc(F)c(C=O)c1C#CCn1cc(-c2cncc(-n3nc(C)c(Br)c3N)c2)nn1,NGVOOFNXRDETOZ-UHFFFAOYSA-N
rxn:1:42975:22675,Cc1nn(-c2cncc(-c3cn(CC#Cc4cc(SC#N)ccc4N)nn3)c2)c(Br)c1Br,PWFXSTNDOAFXDR-UHFFFAOYSA-N
rxn:1:43020:22666,Cc1nn(-c2cncc(-c3cn(CC#Cc4ccc(C(F)(F)F)cn4)nn3)c2)c(N)c1Br,CKKGRYGLQXMVRS-UHFFFAOYSA-N
rxn:1:43024:22666,Cc1nn(-c2cncc(-c3cn(CC#Cc4cnccc4C(F)(F)F)nn3)c2)c(N)c1Br,OPAWEGPKJHAFBS-UHFFFAOYSA-N
rxn:1:43202:28596,O=c1c(=Cc2cn(Cc3cn(CC#Cc4ccc(F)cc4OC(F)F)nn3)c3ccccc23)sc2nc3ccccc3n12,IQRMNBQMQSTPDB-UHFFFAOYSA-N
rxn:1:43279:22666,Cc1nn(-c2cncc(-c3cn(CC#Cc4cc(N)ccc4C(F)(F)F)nn3)c2)c(N)c1Br,RHABYBGLIJUICT-UHFFFAOYSA-N
rxn:1:43734:22666,Cc1nn(-c2cncc(-c3cn(CC#Cc4cc(Cl)ncc4C(F)(F)F)nn3)c2)c(N)c1Br,VFHRUOPQYOCGJY-UHFFFAOYSA-N
rxn:1:44000:22666,Cc1nn(-c2cncc(-c3cn(-c4ccc(C[C@H](N)C(=O)O)cc4I)nn3)c2)c(N)c1Br,DFQJUVLACKHGTJ-HNNXBMFYSA-N
rxn:1:44248:28596,O=c1c(=Cc2cn(Cc3cn(CCC#Cc4cc(F)c(F)cc4F)nn3)c3ccccc23)sc2nc3ccccc3n12,KRRAJLSNMLIXCO-UHFFFAOYSA-N
rxn:1:44860:29038,Cc1cc(C#CCCn2cc(-c3nc(Br)cnc3-n3[se]c4ncccc4c3=O)nn2)ccc1[N+](=O)[O-],HRSCYWHHTHVOPX-UHFFFAOYSA-N
rxn:1:46040:22666,Cc1nn(-c2cncc(-c3cn(CCC=Cc4c(N)ccc(F)c4F)nn3)c2)c(N)c1Br,SUDYZFOGVHPFAB-UHFFFAOYSA-N
rxn:1:60009:30707,CCCC(=O)N1CCCOc2ccccc2-c2cncc(c2)C(=O)N(C)CC2(CCC1)CCN(C(=O)c1cn(C[C@H]3NC(=O)Cc4ccccc4CNC(=O)CC[C@@H](C(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC3=O)nn1)CC2,FAGBKMIMMFSWQU-ALKIKZFASA-N
rxn:1:60224:30601,CN1CC2(CCCN(C(=O)c3cscn3)CCCOc3ccccc3-c3cncc(c3)C1=O)CCN(C(=O)c1cn(CC(C)(C)C(=O)N3CCc4nc5ncc(-c6cnn(C)c6)cc5cc4C3)nn1)CC2,GXRSTFGOIURIMU-UHFFFAOYSA-N
rxn:1:63135:30723,COC(=O)c1ccc(N2CC(Cn3cc(C(=O)N4CCC(C5CCN(C(=O)C6CCCC6)CCCOc6ccccc6-c6noc(n6)CCC(=O)N5)CC4)nn3)CC2=O)c(I)c1,QGPLTHFNCLTKTC-UHFFFAOYSA-N
rxn:1:40826:685,COc1c(C)cc(C=CCn2cc(-c3c(C)n(-c4ccccc4)c4c(=O)n(Cc5ccccc5)cnc34)nn2)cc1C,RVRKTUYLTWZBEG-UHFFFAOYSA-N
rxn:1:40838:31821,N#Cc1ncc(-c2cn(CC=Cc3cc(F)c(C=O)c(F)c3)nn2)cc1Cl,IKJKZOYYXGKCRS-UHFFFAOYSA-N
rxn:1:40850:22666,Cc1nn(-c2cncc(-c3cn(CC=Cc4cnc(C(F)(F)F)nc4)nn3)c2)c(N)c1Br,KMTGIWHSRFZFQM-UHFFFAOYSA-N
rxn:1:40851:22679,Cc1nn(-c2cncc(-c3cn(CC=Cc4cc(SC#N)ccc4N)nn3)c2)c(I)c1Br,BXRPVYOKRLJZKA-UHFFFAOYSA-N
rxn:1:40851:22687,CCc1nn(-c2cncc(-c3cn(CC=Cc4cc(SC#N)ccc4N)nn3)c2)c(N)c1Br,WSLYGFSAEOYKGH-UHFFFAOYSA-N
rxn:1:40853:22666,Cc1nn(-c2cncc(-c3cn(CC=Cc4cccc(NC(N)=S)c4)nn3)c2)c(N)c1Br,JDMJTRTZSLXCPL-UHFFFAOYSA-N
rxn:1:40858:10196,O=c1c2c(-c3ccc(F)cc3)csc2nc(-c2ccccc2)n1Cc1cn(CC=Cc2cncc([N+](=O)[O-])c2Cl)nn1,DKEYNSHORYDWOS-UHFFFAOYSA-N
rxn:1:40866:22814,COC(=O)c1nc(C=CCn2cc(-c3cncc(-n4nc(-c5ccccc5)c(I)c4Cl)c3)nn2)cn1C,CKMYDQQNFFHTGJ-UHFFFAOYSA-N
rxn:1:40963:22820,N#CC1(Cn2cc(-c3cncc(-n4nc(-c5ccccc5)c(Br)c4I)c3)nn2)CCCC1,DPWWFBDPZFWGMQ-UHFFFAOYSA-N
rxn:1:41009:22931,Cc1cc(C(F)(F)F)ccc1C=CCn1cc(-c2cncc(-n3nc(O)cc3I)c2)nn1,YNVKWDAILDEYKE-UHFFFAOYSA-N
rxn:1:41151:22674,Cc1cc(Br)n(-c2cncc(-c3cn(CC=Cc4ccc(C(F)(F)F)cc4N)nn3)c2)n1,VOKWVPZUOIBLCO-UHFFFAOYSA-N
rxn:1:41690:22666,COc1cc(C=CCn2cc(-c3cncc(-n4nc(C)c(Br)c4N)c3)nn2)cc(I)c1OC,SCBXOWLLYXNKMD-UHFFFAOYSA-N
rxn:1:41819:22633,COC(=O)c1ccc2c(C=CCn3cc(-c4ccc(-n5ncc(CN)c5I)cc4)nn3)c[nH]c2c1,CHDFWSGIQHVESS-UHFFFAOYSA-N
rxn:1:41819:22650,COC(=O)c1ccc2c(C=CCn3cc(-c4cncc(-n5ncc(CN)c5Br)c4)nn3)c[nH]c2c1,MUIGPHYMJOWEBP-UHFFFAOYSA-N
rxn:1:41819:22659,COC(=O)c1ccc2c(C=CCn3cc(-c4cncc(-n5ncc(SC)c5Br)c4)nn3)c[nH]c2c1,GRAHZFOBVCAFRF-UHFFFAOYSA-N
rxn:1:41819:22662,COC(=O)c1ccc2c(C=CCn3cc(-c4cncc(-n5ncc(OC)c5I)c4)nn3)c[nH]c2c1,VXYYULROQQXSMP-UHFFFAOYSA-N
rxn:1:41819:22676,COC(=O)c1ccc2c(C=CCn3cc(-c4cncc(-n5nc(C)c(Cl)c5Br)c4)nn3)c[nH]c2c1,GVAJSBLFLNOTKW-UHFFFAOYSA-N
rxn:1:41819:22698,CCc1cc(I)n(-c2cncc(-c3cn(CC=Cc4c[nH]c5cc(C(=O)OC)ccc45)nn3)c2)n1,CVAUXJKZZPKNTD-UHFFFAOYSA-N
rxn:1:41874:22668,CSc1nc(Cl)c(C=CCn2cc(-c3cncc(-n4nc(C)c(I)c4N)c3)nn2)c(Cl)n1,LBLPVPYOGZMZNU-UHFFFAOYSA-N
rxn:1:41890:22666,CCOC(=O)C=Cc1cccc(-n2cc(-c3cncc(-n4nc(C)c(Br)c4N)c3)nn2)c1,KBIWPRQHLDLECE-UHFFFAOYSA-N
rxn:1:42975:22677,Cc1nn(-c2cncc(-c3cn(CC#Cc4cc(SC#N)ccc4N)nn3)c2)c(Br)c1I,OJNRIXHUIYEZLR-UHFFFAOYSA-N
rxn:1:42975:22681,Cc1nn(-c2cncc(-c3cn(CC#Cc4cc(SC#N)ccc4N)nn3)c2)c(I)c1I,BHBWFNFZSHKANT-UHFFFAOYSA-N
rxn:1:43056:28596,O=c1c(=Cc2cn(Cc3cn(CC#Cc4ccc([N+](=O)[O-])c(F)c4)nn3)c3ccccc23)sc2nc3ccccc3n12,DNADVJPYSFLPEH-UHFFFAOYSA-N
rxn:1:43127:22681,Cc1nn(-c2cncc(-c3cn(CC#Cc4cc([N+](=O)[O-])cnc4N)nn3)c2)c(I)c1I,QPKWSVWHFSULDO-UHFFFAOYSA-N
rxn:1:43127:22796,CC(C)Cc1nn(-c2cncc(-c3cn(CC#Cc4cc([N+](=O)[O-])cnc4N)nn3)c2)c(Br)c1Br,PLGQVVYELAPZEW-UHFFFAOYSA-N
rxn:1:43128:22668,Cc1nn(-c2cncc(-c3cn(CC#Cc4cnc(N)c([N+](=O)[O-])c4)nn3)c2)c(N)c1I,GCIMWZRBOMUMAM-UHFFFAOYSA-N
rxn:1:43128:22681,Cc1nn(-c2cncc(-c3cn(CC#Cc4cnc(N)c([N+](=O)[O-])c4)nn3)c2)c(I)c1I,WIKFNKCACCIOCH-UHFFFAOYSA-N
rxn:1:43276:22666,Cc1nn(-c2cncc(-c3cn(CC#Cc4ccc(C(F)(F)F)cc4N)nn3)c2)c(N)c1Br,JQNVAVQDYFFYQO-UHFFFAOYSA-N
rxn:1:43902:30591,COc1ccccc1C(=O)N1CCCOc2ccccc2-c2cncc(c2)C(=O)N(C)CC2(CCC1)CCN(C(=O)c1cn(CCC#Cc3ncccc3C)nn1)CC2,DXWQHDCDJAGBON-UHFFFAOYSA-N
rxn:1:44305:22666,COc1ccc(F)c(C#CCCn2cc(-c3cncc(-n4nc(C)c(Br)c4N)c3)nn2)c1,UATODXCQJCGSPG-UHFFFAOYSA-N
rxn:1:44379:22666,Cc1nn(-c2cncc(-c3cn(CCC#Cc4cc(O)c(F)c(F)c4)nn3)c2)c(N)c1Br,AGIFJQXCALLAKU-UHFFFAOYSA-N
rxn:1:44629:22666,Cc1nn(-c2cncc(-c3cn(-c4cc5ccc(OC6CCCC6)cc5oc4=O)nn3)c2)c(N)c1Br,BILPWKNNCRHRDO-UHFFFAOYSA-N
rxn:1:45156:22666,Cc1nn(-c2cncc(-c3cn(CCC#Cc4ccc([N+](=O)[O-])c5cnccc45)nn3)c2)c(N)c1Br,JTJFLKGSYZKNID-UHFFFAOYSA-N
rxn:1:39926:23547,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(-c4oc5nccc(-c6ccc(Cl)cc6)c5c4N)nn3)c12,XVCBKCMZUSNADN-UHFFFAOYSA-N
rxn:1:40695:22668,Cc1nn(-c2cncc(-c3cn(CC=Cc4ccc5c(c4)CCNC5)nn3)c2)c(N)c1I,VZQYHAMKDCEHCZ-UHFFFAOYSA-N
rxn:1:40701:22679,Cc1nn(-c2cncc(-c3cn(CC=Cc4ccc5c(c4)CNCC5)nn3)c2)c(I)c1Br,WVLXITHSBRNRSD-UHFFFAOYSA-N
rxn:1:40773:22679,COc1ccc(CO)cc1C=CCn1cc(-c2cncc(-n3nc(C)c(Br)c3I)c2)nn1,BLJQPPWKMPIGNE-UHFFFAOYSA-N
rxn:1:40822:22679,COc1cc(C)c(C=CCn2cc(-c3cncc(-n4nc(C)c(Br)c4I)c3)nn2)cc1C,NOKLJACIGYVVKT-UHFFFAOYSA-N
rxn:1:40827:22679,CC(=O)c1ccc(C=CCn2cc(-c3cncc(-n4nc(C)c(Br)c4I)c3)nn2)c(C)c1,HDKGIZSTMUZAOP-UHFFFAOYSA-N
rxn:1:40829:22679,COc1cc(C)c(C=CCn2cc(-c3cncc(-n4nc(C)c(Br)c4I)c3)nn2)c(C)c1,LIXFDNYBLKDBDS-UHFFFAOYSA-N
rxn:1:40851:22675,Cc1nn(-c2cncc(-c3cn(CC=Cc4cc(SC#N)ccc4N)nn3)c2)c(Br)c1Br,RHADGPLEIPHOPI-UHFFFAOYSA-N
rxn:1:40854:22666,Cc1nn(-c2cncc(-c3cn(CC=Cc4ccc(NC(N)=S)cc4)nn3)c2)c(N)c1Br,ICYCHPGOFQJNRO-UHFFFAOYSA-N
rxn:1:40870:22668,Cc1nn(-c2cncc(-c3cn(CC=Cc4cc([N+](=O)[O-])ccc4N)nn3)c2)c(N)c1I,YMFKOIHBZSKBDC-UHFFFAOYSA-N
rxn:1:40871:22666,Cc1nn(-c2cncc(-c3cn(CC=Cc4ccc([N+](=O)[O-])cc4N)nn3)c2)c(N)c1Br,ZPVCXKOLKOQNST-UHFFFAOYSA-N
rxn:1:40914:10318,Cc1sc2nc(-c3ccncc3)n(Cc3cn(CC=Cc4cc(F)c(F)cc4C#N)nn3)c(=O)c2c1-c1cccs1,MWAFTPWRZHQDAS-UHFFFAOYSA-N
rxn:1:40926:10374,O=C(O)c1cnc(Cl)c(C=CCn2cc(CSc3nc4scc(-c5ccc(-c6ccccc6)cc5)c4c(=O)[nH]3)nn2)c1,JIIAJISARYCXLP-UHFFFAOYSA-N
rxn:1:41151:22678,Cc1cc(I)n(-c2cncc(-c3cn(CC=Cc4ccc(C(F)(F)F)cc4N)nn3)c2)n1,FEVVKRPSSRATBU-UHFFFAOYSA-N
rxn:1:41608:22931,Oc1cc(I)n(-c2cncc(-c3cn(CC=Cc4ccc(Br)cc4C(F)(F)F)nn3)c2)n1,VOPGRJSZAJFIOR-UHFFFAOYSA-N
rxn:1:41615:22666,COC(=O)c1ccc(C=CCn2cc(-c3cncc(-n4nc(C)c(Br)c4N)c3)nn2)c(O)c1,LSFLRSICCNWTMM-UHFFFAOYSA-N
rxn:1:41819:22653,COC(=O)c1ccc2c(C=CCn3cc(-c4cncc(-n5ncc(C#N)c5I)c4)nn3)c[nH]c2c1,YAWKUMJPQCPZAL-UHFFFAOYSA-N
rxn:1:41819:22654,COC(=O)c1ccc2c(C=CCn3cc(-c4cncc(-n5ncc(CN)c5I)c4)nn3)c[nH]c2c1,XJRXXPHJNBVMDH-UHFFFAOYSA-N
rxn:1:41819:22697,CCc1nn(-c2cncc(-c3cn(CC=Cc4c[nH]c5cc(C(=O)OC)ccc45)nn3)c2)c(Br)c1I,UMDDDCIMFRZPCS-UHFFFAOYSA-N
rxn:1:41874:19418,CSc1nc(Cl)c(C=CCn2cc(-c3cnn(Cc4ccc(O)cc4Br)c3)nn2)c(Cl)n1,SSWXRLYQKPBWJP-UHFFFAOYSA-N
rxn:1:42975:22680,Cc1nn(-c2cncc(-c3cn(CC#Cc4cc(SC#N)ccc4N)nn3)c2)c(I)c1Cl,FHYPLZZKEBYAOH-UHFFFAOYSA-N
rxn:1:42975:22699,CCc1nn(-c2cncc(-c3cn(CC#Cc4cc(SC#N)ccc4N)nn3)c2)c(I)c1Br,YFEAAVCCXPNZIT-UHFFFAOYSA-N
rxn:1:43024:22668,Cc1nn(-c2cncc(-c3cn(CC#Cc4cnccc4C(F)(F)F)nn3)c2)c(N)c1I,XKPRJXCGGFJUNN-UHFFFAOYSA-N
rxn:1:43120:22666,Cc1nn(-c2cncc(-c3cn(CC#Cc4cc([N+](=O)[O-])ccc4O)nn3)c2)c(N)c1Br,CVTDKUWHTQXBDB-UHFFFAOYSA-N
rxn:1:43127:22667,Cc1nn(-c2cncc(-c3cn(CC#Cc4cc([N+](=O)[O-])cnc4N)nn3)c2)c(N)c1Cl,NEZQOHYCTMLCPB-UHFFFAOYSA-N
rxn:1:43280:22668,Cc1nn(-c2cncc(-c3cn(CC#Cc4ccc(N)cc4C(F)(F)F)nn3)c2)c(N)c1I,DUCQFZFDCUNUMS-UHFFFAOYSA-N
rxn:1:43343:22667,Cc1nn(-c2cncc(-c3cn(CC#Cc4cc([N+](=O)[O-])c(N)nc4Cl)nn3)c2)c(N)c1Cl,BWQJNISLXBSSIC-UHFFFAOYSA-N
rxn:1:43430:22679,Cc1nn(-c2cncc(-c3cn(CC#Cc4cnc(N5CCCC5)nc4)nn3)c2)c(I)c1Br,WHENCZIMKKIVRR-UHFFFAOYSA-N
rxn:1:43446:22679,Cc1nn(-c2cncc(-c3cn(CC#Cc4cccc(N5CCNCC5)c4)nn3)c2)c(I)c1Br,PFFXKYLJUQNIDS-UHFFFAOYSA-N
rxn:1:46627:22666,Cc1nn(-c2cncc(-c3cn(CCC=Cc4ccc([N+](=O)[O-])c5cccnc45)nn3)c2)c(N)c1Br,DTOIFYXVEKPATA-UHFFFAOYSA-N
rxn:1:61636:30635,O=C1CCc2nc(no2)-c2ccccc2OCCCN(C(=O)c2ccc(F)cc2)CCC(C2CCN(C(=O)c3cn(-c4nc(I)c5ncn([C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O)c5n4)nn3)CC2)N1,VHGMGAHVHCHCRQ-PHUITYRESA-N
rxn:1:62114:30691,CN1CC2(CCCN(C(=O)c3ccccn3)CCCOc3ccccc3-c3cncc(c3)C1=O)CCN(C(=O)c1cn(CC3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nn1)CC2,AVVKJGLQTJICDA-UHFFFAOYSA-N
rxn:1:62118:30849,Cc1ncncc1C(=O)N1CCOCCOc2ccccc2C(=O)NC(C2CCN(C(=O)c3cn(CCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)CC2)CC1,BVPUJRBNAUGHKL-UHFFFAOYSA-N
rxn:1:40724:22666,Cc1nn(-c2cncc(-c3cn(CC=Cc4ccc(C(F)(F)F)cc4)nn3)c2)c(N)c1Br,STKYSAIRJOUZTR-UHFFFAOYSA-N
rxn:1:40741:23499,Nc1c(-c2cn(CC=Cc3csc(C=CC(=O)O)c3)nn2)sc2nccc(-c3ccc(Cl)cc3)c12,QHYVCHMZCQAQII-UHFFFAOYSA-N
rxn:1:40779:22679,COc1cc(C=CCn2cc(-c3cncc(-n4nc(C)c(Br)c4I)c3)nn2)ccc1CO,ZXYAJXJTFNLBSN-UHFFFAOYSA-N
rxn:1:40806:22668,Cc1ccc(F)c(C=O)c1C=CCn1cc(-c2cncc(-n3nc(C)c(I)c3N)c2)nn1,BBEPMCNMONIJLC-UHFFFAOYSA-N
rxn:1:40820:22679,CC(=O)c1ccc(C=CCn2cc(-c3cncc(-n4nc(C)c(Br)c4I)c3)nn2)cc1C,OXQSDMDVDPIYSZ-UHFFFAOYSA-N
rxn:1:40851:22676,Cc1nn(-c2cncc(-c3cn(CC=Cc4cc(SC#N)ccc4N)nn3)c2)c(Br)c1Cl,XXJZPQYPPSKGIM-UHFFFAOYSA-N
rxn:1:40851:22680,Cc1nn(-c2cncc(-c3cn(CC=Cc4cc(SC#N)ccc4N)nn3)c2)c(I)c1Cl,MKYZIPPJBSHIAL-UHFFFAOYSA-N
rxn:1:40851:22681,Cc1nn(-c2cncc(-c3cn(CC=Cc4cc(SC#N)ccc4N)nn3)c2)c(I)c1I,GLKVGEOUFCSDNN-UHFFFAOYSA-N
rxn:1:40864:35790,Cc1cc(O)c(F)cc1-c1ccc(-c2cn(CC=Cc3cc(C(=O)O)cnc3N)nn2)cc1,IAOUFTCXMIXGFV-UHFFFAOYSA-N
rxn:1:40866:22818,COC(=O)c1nc(C=CCn2cc(-c3cncc(-n4nc(-c5ccccc5)c(I)c4Br)c3)nn2)cn1C,CMLOLADAPCDYFN-UHFFFAOYSA-N
rxn:1:40882:5068,N/C(=N\O)c1ccc(C=CCn2cc(Cn3c(-c4ccncc4)nc4scc(-c5ccc(Cl)cc5)c4c3=O)nn2)cc1,QHWCJGZCYQDPIB-UHFFFAOYSA-N
rxn:1:40931:10115,Cc1nc2scc(-c3ccc4ccccc4c3)c2c(=O)n1Cc1cn(CC=Cc2ccc([N+](=O)[O-])c(F)c2)nn1,MZTNTRAJIRNNTH-UHFFFAOYSA-N
rxn:1:41081:22931,Oc1cc(I)n(-c2cncc(-c3cn(CC=Cc4ccc(C(F)(F)F)cc4O)nn3)c2)n1,CIISTCAOFKOMQF-UHFFFAOYSA-N
rxn:1:41150:22931,Nc1ccc(C(F)(F)F)cc1C=CCn1cc(-c2cncc(-n3nc(O)cc3I)c2)nn1,BAQAARLEUNRXMB-UHFFFAOYSA-N
rxn:1:41611:22931,Oc1cc(I)n(-c2cncc(-c3cn(CC=Cc4ccc(C(F)(F)F)cc4Br)nn3)c2)n1,AVLQQDHYIKSCFP-UHFFFAOYSA-N
rxn:1:42957:28596,COc1c(F)cc(F)cc1C#CCn1cc(Cn2cc(C=c3sc4nc5ccccc5n4c3=O)c3ccccc32)nn1,WLHFSCGJMMUQLG-UHFFFAOYSA-N
rxn:1:42968:28596,O=c1c(=Cc2cn(Cc3cn(CC#Cc4ccc(OC(F)F)cc4)nn3)c3ccccc23)sc2nc3ccccc3n12,HWPBJLYXOAQUKC-UHFFFAOYSA-N
rxn:1:42993:22679,Cc1ncc([N+](=O)[O-])cc1C#CCn1cc(-c2cncc(-n3nc(C)c(Br)c3I)c2)nn1,OYDLKTZDNLAHRV-UHFFFAOYSA-N
rxn:1:42993:22680,Cc1ncc([N+](=O)[O-])cc1C#CCn1cc(-c2cncc(-n3nc(C)c(Cl)c3I)c2)nn1,KZHPAPRBTXOSJM-UHFFFAOYSA-N
rxn:1:42993:22681,Cc1ncc([N+](=O)[O-])cc1C#CCn1cc(-c2cncc(-n3nc(C)c(I)c3I)c2)nn1,CUPRPZUAEZZUQU-UHFFFAOYSA-N
rxn:1:42999:22681,Cc1ncc(C#CCn2cc(-c3cncc(-n4nc(C)c(I)c4I)c3)nn2)cc1[N+](=O)[O-],PWCVAEOVDGWKQH-UHFFFAOYSA-N
rxn:1:43006:22679,Cc1nn(-c2cncc(-c3cn(CC#Cc4ccc(/C(N)=N/O)cc4)nn3)c2)c(I)c1Br,HOQSCJZKPPMVGG-UHFFFAOYSA-N
rxn:1:43006:22681,Cc1nn(-c2cncc(-c3cn(CC#Cc4ccc(/C(N)=N/O)cc4)nn3)c2)c(I)c1I,URYZUCPZLJTVJP-UHFFFAOYSA-N
rxn:1:43008:22673,Cc1nn(-c2cncc(-c3cn(CC#Cc4ccc(C(=O)NN)cc4)nn3)c2)c(Cl)c1I,VQGOESWXNHQJMG-UHFFFAOYSA-N
rxn:1:43009:22679,Cc1nn(-c2cncc(-c3cn(CC#Cc4cccc(C(=O)NN)c4)nn3)c2)c(I)c1Br,SAQUIVTUZJMENN-UHFFFAOYSA-N
rxn:1:43021:22654,NCc1cnn(-c2cncc(-c3cn(CC#Cc4ncccc4C(F)(F)F)nn3)c2)c1I,MUNOGFGKFYHZGN-UHFFFAOYSA-N
rxn:1:43034:22679,Cc1nn(-c2cncc(-c3cn(CC#Cc4ccc(N=C=S)c(Cl)c4)nn3)c2)c(I)c1Br,XMLYSANJXCEVPI-UHFFFAOYSA-N
rxn:1:43103:22679,COc1cc(C#CCn2cc(-c3cncc(-n4nc(C)c(Br)c4I)c3)nn2)c(Cl)cc1N,ZFPBIHLVMSOGKV-UHFFFAOYSA-N
rxn:1:44469:30868,CCc1cc(C#CCCn2cc(C(=O)N3CCC(C4CCN(C(=O)c5cnccc5C)CCCOc5ccccc5-c5noc(n5)CCC(=O)N4)CC3)nn2)ccc1N,ZDOWOWGFNNEWSJ-UHFFFAOYSA-N
rxn:1:45269:22668,Cc1nn(-c2cncc(-c3cn(CCC#Cc4cc(F)c(Br)c(F)c4)nn3)c2)c(N)c1I,UNIJEPLUTLNAKX-UHFFFAOYSA-N
rxn:1:62111:30880,Cc1cnccc1C(=O)N1CCCn2nccc2C(=O)N(C)CC2(CCC1)CN(C(=O)c1cn(C3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nn1)CCO2,MVEILHVUIBKGJM-UHFFFAOYSA-N
rxn:1:40714:22679,Cc1nn(-c2cncc(-c3cn(CC=Cc4ccc5c(c4)CNC5=O)nn3)c2)c(I)c1Br,BMSLPGCQKAHNLZ-UHFFFAOYSA-N
rxn:1:40737:10196,O=Cc1cc(Cl)cc(C=CCn2cc(Cn3c(-c4ccccc4)nc4scc(-c5ccc(F)cc5)c4c3=O)nn2)c1O,PNLAUNQFAUPTSI-UHFFFAOYSA-N
rxn:1:40773:685,COc1ccc(CO)cc1C=CCn1cc(-c2c(C)n(-c3ccccc3)c3c(=O)n(Cc4ccccc4)cnc23)nn1,BJHRKDZGLMWUHK-UHFFFAOYSA-N
rxn:1:40813:22668,CC(=O)c1ccc(F)cc1C=CCn1cc(-c2cncc(-n3nc(C)c(I)c3N)c2)nn1,IYMJIPOUXWLEKE-UHFFFAOYSA-N
rxn:1:40851:22699,CCc1nn(-c2cncc(-c3cn(CC=Cc4cc(SC#N)ccc4N)nn3)c2)c(I)c1Br,LJRGTSCVPBJAQZ-UHFFFAOYSA-N
rxn:1:40885:22668,Cc1nn(-c2cncc(-c3cn(CC=Cc4cccc(C(=O)NN)c4)nn3)c2)c(N)c1I,IVGGBTRTOCTCTJ-UHFFFAOYSA-N
rxn:1:40899:22679,Cc1nn(-c2cncc(-c3cn(CC=Cc4cnccc4C(F)(F)F)nn3)c2)c(I)c1Br,OPEZNBLBIKSAIE-UHFFFAOYSA-N
rxn:1:40912:22679,Cc1nn(-c2cncc(-c3cn(CC=Cc4cc(F)c(C#N)cc4F)nn3)c2)c(I)c1Br,CDEYUVFQDHZPMC-UHFFFAOYSA-N
rxn:1:40984:22679,Cc1nn(-c2cncc(-c3cn(CC=Cc4ccc(C(=O)CN)cc4)nn3)c2)c(I)c1Br,VFSRARFHZRKMOM-UHFFFAOYSA-N
rxn:1:41025:22931,Oc1cc(I)n(-c2cncc(-c3cn(CC=Cc4cccc(C(F)(F)F)c4F)nn3)c2)n1,ZTRBMSDGJHAJQS-UHFFFAOYSA-N
rxn:1:41394:22674,Cc1cc(Br)n(-c2cncc(-c3cn(CC=Cc4ccc(C(F)(F)F)cc4C#N)nn3)c2)n1,CCYVDPWTHRNVAI-UHFFFAOYSA-N
rxn:1:41632:22679,COC(=O)c1ccc2c(C=CCn3cc(-c4cncc(-n5nc(C)c(Br)c5I)c4)nn3)n[nH]c2c1,WHXNAEYQLMSXKO-UHFFFAOYSA-N
rxn:1:41744:22667,COc1cc(Br)cc(C=CCn2cc(-c3cncc(-n4nc(C)c(Cl)c4N)c3)nn2)c1O,BELINJFYYFJIQC-UHFFFAOYSA-N
rxn:1:41744:22668,COc1cc(Br)cc(C=CCn2cc(-c3cncc(-n4nc(C)c(I)c4N)c3)nn2)c1O,UIKXDOMJXGNSDE-UHFFFAOYSA-N
rxn:1:41819:22680,COC(=O)c1ccc2c(C=CCn3cc(-c4cncc(-n5nc(C)c(Cl)c5I)c4)nn3)c[nH]c2c1,BAXWTKJFARPPLX-UHFFFAOYSA-N
rxn:1:41874:22654,CSc1nc(Cl)c(C=CCn2cc(-c3cncc(-n4ncc(CN)c4I)c3)nn2)c(Cl)n1,KTCYWXCVMMBBQF-UHFFFAOYSA-N
rxn:1:41874:22680,CSc1nc(Cl)c(C=CCn2cc(-c3cncc(-n4nc(C)c(Cl)c4I)c3)nn2)c(Cl)n1,GZAWKRFJSWVXOP-UHFFFAOYSA-N
rxn:1:42974:22681,Cc1nn(-c2cncc(-c3cn(CC#Cc4cnc(C(F)(F)F)nc4)nn3)c2)c(I)c1I,AYYQGLYASJLBNA-UHFFFAOYSA-N
rxn:1:42993:23485,Cc1ncc([N+](=O)[O-])cc1C#CCn1cc(-c2sc3ncc(C#N)cc3c2N)nn1,PKTSQTHRHKDQQO-UHFFFAOYSA-N
rxn:1:43024:22681,Cc1nn(-c2cncc(-c3cn(CC#Cc4cnccc4C(F)(F)F)nn3)c2)c(I)c1I,UXUUVEYASLDPOB-UHFFFAOYSA-N
rxn:1:43037:22654,N#Cc1cc(F)c(F)cc1C#CCn1cc(-c2cncc(-n3ncc(CN)c3I)c2)nn1,WVLPIFQKHHNHCF-UHFFFAOYSA-N
rxn:1:43104:22679,COc1cc(C#CCn2cc(-c3cncc(-n4nc(C)c(Br)c4I)c3)nn2)c(F)cc1N,ZZBBRFWHPGFQKE-UHFFFAOYSA-N
rxn:1:43280:22677,Cc1nn(-c2cncc(-c3cn(CC#Cc4ccc(N)cc4C(F)(F)F)nn3)c2)c(Br)c1I,QYSDIVMOUIXEGW-UHFFFAOYSA-N
rxn:1:43294:22668,Cc1cc([N+](=O)[O-])c(F)cc1C#CCn1cc(-c2cncc(-n3nc(C)c(I)c3N)c2)nn1,IHOKXASXHPGBLO-UHFFFAOYSA-N
rxn:1:43343:22668,Cc1nn(-c2cncc(-c3cn(CC#Cc4cc([N+](=O)[O-])c(N)nc4Cl)nn3)c2)c(N)c1I,SFSVLDWCOXTPAM-UHFFFAOYSA-N
rxn:1:43589:22679,Cc1nn(-c2cncc(-c3cn(CC#Cc4ccc5oc(C(=O)O)cc(=O)c5c4)nn3)c2)c(I)c1Br,WTFIFCXFYKDBEI-UHFFFAOYSA-N
rxn:1:44629:22675,Cc1nn(-c2cncc(-c3cn(-c4cc5ccc(OC6CCCC6)cc5oc4=O)nn3)c2)c(Br)c1Br,ZQIOQXPIINRDGO-UHFFFAOYSA-N
rxn:1:45265:28596,O=c1c(=Cc2cn(Cc3cn(CCC#Cc4c(F)cc(F)cc4Br)nn3)c3ccccc23)sc2nc3ccccc3n12,VDEZMWRPRKXAIC-UHFFFAOYSA-N
rxn:1:45970:22679,COc1cc(C=CCCn2cc(-c3cncc(-n4nc(C)c(Br)c4I)c3)nn2)cnc1N,SZYDQXXIAMXWER-UHFFFAOYSA-N
rxn:1:46070:22668,COc1ncc(Cl)cc1C=CCCn1cc(-c2cncc(-n3nc(C)c(I)c3N)c2)nn1,XPWAOEBMOMBVLE-UHFFFAOYSA-N
rxn:1:60009:30724,CN1CC2(CCCN(C(=O)C3CCCC3)CCCOc3ccccc3-c3cncc(c3)C1=O)CCN(C(=O)c1cn(C[C@H]3NC(=O)Cc4ccccc4CNC(=O)CC[C@@H](C(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC3=O)nn1)CC2,KEIKXJGGXWEWPL-JFDROPRKSA-N
rxn:1:61636:30348,Cc1noc(C)c1CN1CCCn2cc(cn2)C(=O)N(C)CC2(CCC1)CCN(C(=O)c1cn(-c3nc(I)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)nn1)CC2,YLPOKISDNLXXBJ-ZLXUNRMYSA-N
rxn:1:40701:22675,Cc1nn(-c2cncc(-c3cn(CC=Cc4ccc5c(c4)CNCC5)nn3)c2)c(Br)c1Br,PIAKQKKLCFZCDW-UHFFFAOYSA-N
rxn:1:40701:22681,Cc1nn(-c2cncc(-c3cn(CC=Cc4ccc5c(c4)CNCC5)nn3)c2)c(I)c1I,MMZGVYBRISUUIO-UHFFFAOYSA-N
rxn:1:40741:22678,Cc1cc(I)n(-c2cncc(-c3cn(CC=Cc4csc(C=CC(=O)O)c4)nn3)c2)n1,UPSHZCXVPJEXTF-UHFFFAOYSA-N
rxn:1:40758:30613,Cc1ncsc1C(=O)N1CCCOc2ccccc2-c2noc(n2)CCC(=O)NC(C2CCN(C(=O)c3cn(CC=Cc4ccccc4S(C)(=O)=O)nn3)CC2)CC1,UCPMNTVZQMBTHX-UHFFFAOYSA-N
rxn:1:40806:22679,Cc1ccc(F)c(C=O)c1C=CCn1cc(-c2cncc(-n3nc(C)c(Br)c3I)c2)nn1,MGRVGYFEAALAHR-UHFFFAOYSA-N
rxn:1:40813:22662,COc1cnn(-c2cncc(-c3cn(CC=Cc4cc(F)ccc4C(C)=O)nn3)c2)c1I,FNOVRORHHAYQEN-UHFFFAOYSA-N
rxn:1:40824:22679,CC(=O)c1ccc(C)c(C=CCn2cc(-c3cncc(-n4nc(C)c(Br)c4I)c3)nn2)c1,UCDUHSLUDXTUQG-UHFFFAOYSA-N
rxn:1:40851:20555,N#CSc1ccc(N)c(C=CCn2cc(-c3cnc(Cl)c(I)c3N)nn2)c1,HAGOFXUIEFVGBU-UHFFFAOYSA-N
rxn:1:40861:22816,Cc1nn(C)c(C(=O)O)c1C=CCn1cc(-c2cncc(-n3nc(-c4ccccc4)c(Br)c3Br)c2)nn1,XLGMGOJZZIARSG-UHFFFAOYSA-N
rxn:1:40879:22679,Cc1cc([N+](=O)[O-])cnc1C=CCn1cc(-c2cncc(-n3nc(C)c(Br)c3I)c2)nn1,WGKMGQTWUQDDBK-UHFFFAOYSA-N
rxn:1:40926:22668,Cc1nn(-c2cncc(-c3cn(CC=Cc4cc(C(=O)O)cnc4Cl)nn3)c2)c(N)c1I,YNUYJGRCXWNDTP-UHFFFAOYSA-N
rxn:1:40983:22681,CC(=O)c1ccc(C=CCn2cc(-c3cncc(-n4nc(C)c(I)c4I)c3)nn2)c(N)c1,FSWYLDIUHWGOJK-UHFFFAOYSA-N
rxn:1:41010:22931,Cc1c(C=CCn2cc(-c3cncc(-n4nc(O)cc4I)c3)nn2)cccc1C(F)(F)F,RDJXAZSEUYNGQV-UHFFFAOYSA-N
rxn:1:41150:22678,Cc1cc(I)n(-c2cncc(-c3cn(CC=Cc4cc(C(F)(F)F)ccc4N)nn3)c2)n1,USUAFDZQAIFJTK-UHFFFAOYSA-N
rxn:1:41196:22668,Cc1nn(-c2cncc(-c3cn(CC=Cc4cc(C(F)(F)F)cnc4O)nn3)c2)c(N)c1I,ZHFLFIBHVNGCET-UHFFFAOYSA-N
rxn:1:41819:22694,CCc1cc(Br)n(-c2cncc(-c3cn(CC=Cc4c[nH]c5cc(C(=O)OC)ccc45)nn3)c2)n1,ORQVUEWVUXIROM-UHFFFAOYSA-N
rxn:1:42930:22679,Cc1ccc(F)c(C=O)c1C#CCn1cc(-c2cncc(-n3nc(C)c(Br)c3I)c2)nn1,MWANAMSZHZCKRH-UHFFFAOYSA-N
rxn:1:42975:22661,CSc1cnn(-c2cncc(-c3cn(CC#Cc4cc(SC#N)ccc4N)nn3)c2)c1I,YKMOEUBHDCGCRG-UHFFFAOYSA-N
rxn:1:42996:22679,Cc1nn(-c2cncc(-c3cn(CC#Cc4cc(N)ccc4[N+](=O)[O-])nn3)c2)c(I)c1Br,FQGIKTDSQRXCBM-UHFFFAOYSA-N
rxn:1:43127:22701,CCc1nn(-c2cncc(-c3cn(CC#Cc4cc([N+](=O)[O-])cnc4N)nn3)c2)c(I)c1I,KVFYWWBLDOMVMO-UHFFFAOYSA-N
rxn:1:43128:22698,CCc1cc(I)n(-c2cncc(-c3cn(CC#Cc4cnc(N)c([N+](=O)[O-])c4)nn3)c2)n1,ASPSQIWMRXAOHT-UHFFFAOYSA-N
rxn:1:43274:22681,Cc1nn(-c2cncc(-c3cn(CC#Cc4c(N)cccc4C(F)(F)F)nn3)c2)c(I)c1I,BVWUZIGIIZYKOM-UHFFFAOYSA-N
rxn:1:43279:22681,Cc1nn(-c2cncc(-c3cn(CC#Cc4cc(N)ccc4C(F)(F)F)nn3)c2)c(I)c1I,AIEODGSIDLSTQA-UHFFFAOYSA-N
rxn:1:44629:22679,Cc1nn(-c2cncc(-c3cn(-c4cc5ccc(OC6CCCC6)cc5oc4=O)nn3)c2)c(I)c1Br,TTWUAKXCJMQQJC-UHFFFAOYSA-N
rxn:1:44896:22681,Cc1nn(-c2cncc(-c3cn(CC(O)CC(C)C)nn3)c2)c(I)c1I,MOOPBYYQTAVQKZ-UHFFFAOYSA-N
rxn:1:45846:22679,Cc1nn(-c2cncc(-c3cn(CCC=Cc4c(O)cccc4C=O)nn3)c2)c(I)c1Br,OZGJCGFGSUQKQH-UHFFFAOYSA-N
rxn:1:45947:22679,Cc1nn(-c2cncc(-c3cn(CCC=Cc4ccc(C(=N)N)cc4)nn3)c2)c(I)c1Br,SUGBFIREACBRFK-UHFFFAOYSA-N
rxn:1:46061:22679,Cc1nn(-c2cncc(-c3cn(CCC=Cc4cnccc4C(=O)O)nn3)c2)c(I)c1Br,WCRCZONQAJDXPI-UHFFFAOYSA-N
rxn:1:46102:22679,Cc1nn(-c2cncc(-c3cn(CCC=Cc4cnc(N)c(N)c4C)nn3)c2)c(I)c1Br,XAQWHRSGPVZADI-UHFFFAOYSA-N
rxn:1:39926:30907,COCc1cc(C)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(-n3cc(C(=O)N4CCC(C5CCN(C(=O)c6cncc(F)c6)CCCOc6ccccc6-c6noc(n6)CCC(=O)N5)CC4)nn3)c12,GPIDGKQRKAOZJT-UHFFFAOYSA-N
rxn:1:40568:22681,Cc1nn(-c2cncc(-c3cn(CC=Cc4ccc(S(N)(=O)=O)s4)nn3)c2)c(I)c1I,YDDBCOGOAVZIEZ-UHFFFAOYSA-N
rxn:1:40701:22701,CCc1nn(-c2cncc(-c3cn(CC=Cc4ccc5c(c4)CNCC5)nn3)c2)c(I)c1I,MVLUTVMCMZFOGW-UHFFFAOYSA-N
rxn:1:40773:22681,COc1ccc(CO)cc1C=CCn1cc(-c2cncc(-n3nc(C)c(I)c3I)c2)nn1,LXTCBSSGTCKIQH-UHFFFAOYSA-N
rxn:1:40827:22675,CC(=O)c1ccc(C=CCn2cc(-c3cncc(-n4nc(C)c(Br)c4Br)c3)nn2)c(C)c1,KRWKKWZRTPSWCZ-UHFFFAOYSA-N
rxn:1:40829:22677,COc1cc(C)c(C=CCn2cc(-c3cncc(-n4nc(C)c(I)c4Br)c3)nn2)c(C)c1,NIWOLUBOGKKRSQ-UHFFFAOYSA-N
rxn:1:40882:10304,Cc1ccc(-c2nc3scc(-c4ccccc4)c3c(=O)n2Cc2cn(CC=Cc3ccc(/C(N)=N/O)cc3)nn2)cc1,DYPSWHOBPAVLPY-UHFFFAOYSA-N
rxn:1:40882:22681,Cc1nn(-c2cncc(-c3cn(CC=Cc4ccc(/C(N)=N/O)cc4)nn3)c2)c(I)c1I,YLPPGXLVJACRAP-UHFFFAOYSA-N
rxn:1:40921:22681,Cc1nn(-c2cncc(-c3cn(CC=Cc4cccc(S(N)(=O)=O)c4)nn3)c2)c(I)c1I,CIJXAADCLGGCOK-UHFFFAOYSA-N
rxn:1:41016:22679,COCc1cc(C)nc2sc(-c3ccc([N+](=O)[O-])o3)c(-n3cc(-c4cncc(-n5nc(C)c(Br)c5I)c4)nn3)c12,BKOMWBYJOKIHPW-UHFFFAOYSA-N
rxn:1:41217:22679,Cc1nn(-c2cncc(-c3cn(CC=Cc4cnc(N)nc4C(F)(F)F)nn3)c2)c(I)c1Br,CXQXQABMJFIHNS-UHFFFAOYSA-N
rxn:1:41476:22681,Cc1nn(-c2cncc(-c3cn(CC=Cc4ccc5ncc([N+](=O)[O-])c(O)c5c4)nn3)c2)c(I)c1I,OZNJAHSTQOROEG-UHFFFAOYSA-N
rxn:1:42541:22681,Cc1nn(-c2cncc(-c3cn(CC#Cc4cn[nH]c4C(F)(F)F)nn3)c2)c(I)c1I,HUGARRNSFAMDBF-UHFFFAOYSA-N
rxn:1:42693:22681,Cc1nn(-c2cncc(-c3cn(CC#Cc4ccc(S(N)(=O)=O)s4)nn3)c2)c(I)c1I,YLVGDUCLZXSGPU-UHFFFAOYSA-N
rxn:1:42917:22681,Cc1cc(C(=O)O)ccc1C#CCn1cc(-c2cncc(-n3nc(C)c(I)c3I)c2)nn1,NGPYKDMEYVEEMM-UHFFFAOYSA-N
rxn:1:42975:22673,Cc1nn(-c2cncc(-c3cn(CC#Cc4cc(SC#N)ccc4N)nn3)c2)c(Cl)c1I,HBYXUGKEKWVNDB-UHFFFAOYSA-N
rxn:1:42993:22673,Cc1ncc([N+](=O)[O-])cc1C#CCn1cc(-c2cncc(-n3nc(C)c(I)c3Cl)c2)nn1,BHKOXSPHSHRXMM-UHFFFAOYSA-N
rxn:1:42993:23920,COc1ccc(-c2cccc(F)c2)cc1-c1cn(CC#Cc2cc([N+](=O)[O-])cnc2C)nn1,COHOHBGEOWIAFO-UHFFFAOYSA-N
rxn:1:42999:22679,Cc1ncc(C#CCn2cc(-c3cncc(-n4nc(C)c(Br)c4I)c3)nn2)cc1[N+](=O)[O-],LOXNXNSCHUAPJG-UHFFFAOYSA-N
rxn:1:43003:22679,Cc1cc([N+](=O)[O-])cnc1C#CCn1cc(-c2cncc(-n3nc(C)c(Br)c3I)c2)nn1,YYMFYFLTSARKQP-UHFFFAOYSA-N
rxn:1:43006:22680,Cc1nn(-c2cncc(-c3cn(CC#Cc4ccc(/C(N)=N/O)cc4)nn3)c2)c(I)c1Cl,KAVXBTWJZKYODQ-UHFFFAOYSA-N
rxn:1:43034:22675,Cc1nn(-c2cncc(-c3cn(CC#Cc4ccc(N=C=S)c(Cl)c4)nn3)c2)c(Br)c1Br,UTBXJZQIHUEHCU-UHFFFAOYSA-N
rxn:1:43034:22680,Cc1nn(-c2cncc(-c3cn(CC#Cc4ccc(N=C=S)c(Cl)c4)nn3)c2)c(I)c1Cl,QQZYSWBECCEKGF-UHFFFAOYSA-N
rxn:1:43055:28997,O=c1c2nccnc2[se]n1-c1c(F)cc(-c2cn(CC#Cc3cc([N+](=O)[O-])ccc3F)nn2)cc1F,NHSWOSPGAGWHKU-UHFFFAOYSA-N
rxn:1:43109:22681,CC(=O)c1ccc(C#CCn2cc(-c3cncc(-n4nc(C)c(I)c4I)c3)nn2)c(N)c1,OHQKAGMQDBNCCN-UHFFFAOYSA-N
rxn:1:43127:28997,Nc1ncc([N+](=O)[O-])cc1C#CCn1cc(-c2cc(F)c(-n3[se]c4nccnc4c3=O)c(F)c2)nn1,BSAWFZJGSZWMBP-UHFFFAOYSA-N
rxn:1:43280:22681,Cc1nn(-c2cncc(-c3cn(CC#Cc4ccc(N)cc4C(F)(F)F)nn3)c2)c(I)c1I,DIMCXNUADGWWTO-UHFFFAOYSA-N
rxn:1:44521:22679,Cc1nn(-c2cncc(-c3cn(CCC#Cc4cnccc4C(=O)O)nn3)c2)c(I)c1Br,ODOFXHWUOPARSW-UHFFFAOYSA-N
rxn:1:45978:22681,COc1ncc(N)cc1C=CCCn1cc(-c2cncc(-n3nc(C)c(I)c3I)c2)nn1,SRVJNDCOGLPRNA-UHFFFAOYSA-N
rxn:1:46621:22679,Cc1nn(-c2cncc(-c3cn(CCC=Cc4cccc5c(C(=O)O)cccc45)nn3)c2)c(I)c1Br,GZKINLJGZAYNRK-UHFFFAOYSA-N
rxn:1:46963:22679,Cc1cc(C)cc(C(O)C(O)Cn2cc(-c3cncc(-n4nc(C)c(Br)c4I)c3)nn2)c1,XQVDMIXAUKSGCM-UHFFFAOYSA-N
rxn:1:47157:22679,Cc1nn(-c2cncc(-c3cn(CC(O)C(O)c4cccc(N)c4C)nn3)c2)c(I)c1Br,JHECIZBGIWCGBT-UHFFFAOYSA-N
rxn:1:48256:22679,Cc1nn(-c2cncc(-c3cn(CC(O)C(O)c4c[nH]c5nc(Cl)nc(Cl)c45)nn3)c2)c(I)c1Br,FBKKVCGZTWOLRX-UHFFFAOYSA-N
rxn:1:48563:22679,Cc1nn(-c2cncc(-c3cn(-c4nc5nnnn5c5sc6c(c45)CC(C)(C)N(C)C6)nn3)c2)c(I)c1Br,JQHDHAJEVFESHN-UHFFFAOYSA-N
rxn:1:60456:30868,Cc1ccncc1C(=O)N1CCCOc2ccccc2-c2noc(n2)CCC(=O)NC(C2CCN(C(=O)c3cn(-c4ccccc4C(F)(F)c4nc5cc(S(N)(=O)=O)ccc5o4)nn3)CC2)CC1,FREJFVPWYBJGQX-UHFFFAOYSA-N
rxn:1:40662:23496,Nc1c(-c2cn(CC=Cc3csc(C4OCCO4)c3)nn2)sc2nccc(-c3cccc(Cl)c3)c12,NSXDRZGDFJUXTG-UHFFFAOYSA-N
rxn:1:40701:28997,O=c1c2nccnc2[se]n1-c1c(F)cc(-c2cn(CC=Cc3ccc4c(c3)CNCC4)nn2)cc1F,STXDBGTXOGNMPH-UHFFFAOYSA-N
rxn:1:40747:22679,Cc1nn(-c2cncc(-c3cn(CC=Cc4cc(C(=O)O)ccc4F)nn3)c2)c(I)c1Br,ZZDHDWDDSZDMAT-UHFFFAOYSA-N
rxn:1:40773:22680,COc1ccc(CO)cc1C=CCn1cc(-c2cncc(-n3nc(C)c(Cl)c3I)c2)nn1,MHWSAJWYOVBYHB-UHFFFAOYSA-N
rxn:1:40820:22675,CC(=O)c1ccc(C=CCn2cc(-c3cncc(-n4nc(C)c(Br)c4Br)c3)nn2)cc1C,PQZSKUBJRNRIKA-UHFFFAOYSA-N
rxn:1:40820:22681,CC(=O)c1ccc(C=CCn2cc(-c3cncc(-n4nc(C)c(I)c4I)c3)nn2)cc1C,UMLJJFBOIHUULS-UHFFFAOYSA-N
rxn:1:40870:28997,Nc1ccc([N+](=O)[O-])cc1C=CCn1cc(-c2cc(F)c(-n3[se]c4nccnc4c3=O)c(F)c2)nn1,MZFXHOKKWYWWHY-UHFFFAOYSA-N
rxn:1:40882:22679,Cc1nn(-c2cncc(-c3cn(CC=Cc4ccc(/C(N)=N/O)cc4)nn3)c2)c(I)c1Br,NMFYBPBSZUSHGG-UHFFFAOYSA-N
rxn:1:40890:22681,Cc1nn(-c2cncc(-c3cn(CC=Cc4ccc(O)c([N+](=O)[O-])n4)nn3)c2)c(I)c1I,GABVYUSCALJVAQ-UHFFFAOYSA-N
rxn:1:40977:22679,Cc1nn(-c2cncc(-c3cn(CC=Cc4cc(F)ccc4C(N)=O)nn3)c2)c(I)c1Br,KRDOSHYRKUUNAG-UHFFFAOYSA-N
rxn:1:41332:22681,Cc1nn(-c2cncc(-c3cn(CC=Cc4ccc(C5CCNCC5)cc4)nn3)c2)c(I)c1I,FOVFYKPDZDWMEQ-UHFFFAOYSA-N
rxn:1:41499:22681,Cc1nn(-c2cncc(-c3cn(CC=Cc4ccc5c(c4)-c4ccccc4C(=O)C5=O)nn3)c2)c(I)c1I,DJIOTQIGKPEOBI-UHFFFAOYSA-N
rxn:1:41598:22681,Cc1nn(-c2cncc(-c3cn(CC=Cc4ccc(C(=O)O)cc4Br)nn3)c2)c(I)c1I,BYONUNKWGFOPDN-UHFFFAOYSA-N
rxn:1:42653:22681,Cc1nn(-c2cncc(-c3cn(CC#Cc4nc(C(F)(F)F)cs4)nn3)c2)c(I)c1I,LGIGQKGAGPKIKT-UHFFFAOYSA-N
rxn:1:42973:22678,Cc1cc(I)n(-c2cncc(-c3cn(CC#Cc4c(C(F)(F)F)n[nH]c4C)nn3)c2)n1,WVEHXNFZWZTAEA-UHFFFAOYSA-N
rxn:1:42993:22654,Cc1ncc([N+](=O)[O-])cc1C#CCn1cc(-c2cncc(-n3ncc(CN)c3I)c2)nn1,JDABGIPDEBWKOK-UHFFFAOYSA-N
rxn:1:43006:22677,Cc1nn(-c2cncc(-c3cn(CC#Cc4ccc(/C(N)=N/O)cc4)nn3)c2)c(Br)c1I,VKUOJCYVDQFWEP-UHFFFAOYSA-N
rxn:1:43009:22680,Cc1nn(-c2cncc(-c3cn(CC#Cc4cccc(C(=O)NN)c4)nn3)c2)c(I)c1Cl,MXZRHNKOFUHMJA-UHFFFAOYSA-N
rxn:1:43031:22679,Cc1nn(-c2cncc(-c3cn(CC#Cc4cc(C(C)C)ccc4N)nn3)c2)c(I)c1Br,SDJQAUBZFGWQTD-UHFFFAOYSA-N
rxn:1:43034:22671,Cc1nn(-c2cncc(-c3cn(CC#Cc4ccc(N=C=S)c(Cl)c4)nn3)c2)c(Cl)c1Br,ZPXLJMYTPVVONQ-UHFFFAOYSA-N
rxn:1:43034:22681,Cc1nn(-c2cncc(-c3cn(CC#Cc4ccc(N=C=S)c(Cl)c4)nn3)c2)c(I)c1I,ADSIMQWBQHAZCP-UHFFFAOYSA-N
rxn:1:43102:22679,Cc1nn(-c2cncc(-c3cn(CC#Cc4cc(F)ccc4C(N)=O)nn3)c2)c(I)c1Br,YIKSIRZKHGASHC-UHFFFAOYSA-N
rxn:1:43276:22681,Cc1nn(-c2cncc(-c3cn(CC#Cc4ccc(C(F)(F)F)cc4N)nn3)c2)c(I)c1I,AWNHZNXDZCBUMP-UHFFFAOYSA-N
rxn:1:43280:23569,Nc1ccc(C#CCn2cc(-c3sc4c(Br)cncc4c3N)nn2)c(C(F)(F)F)c1,VVJOQRRSPMKRHA-UHFFFAOYSA-N
rxn:1:43343:23545,Nc1nc(Cl)c(C#CCn2cc(-c3oc4ncc(-c5ccc(Cl)cc5)cc4c3N)nn2)cc1[N+](=O)[O-],UKYNYPSWMQEGMS-UHFFFAOYSA-N
rxn:1:43343:23548,Nc1nc(Cl)c(C#CCn2cc(-c3oc4ncc(-c5cccc(Cl)c5)cc4c3N)nn2)cc1[N+](=O)[O-],KVKVCCXGBLRKLP-UHFFFAOYSA-N
rxn:1:43447:22681,Cc1nn(-c2cncc(-c3cn(CC#Cc4ccc(N5CCNCC5)cc4)nn3)c2)c(I)c1I,HSVUYJMYEBKBJM-UHFFFAOYSA-N
rxn:1:44565:22679,Cc1nn(-c2cncc(-c3cn(CCC#Cc4cnc(N)c(N)c4C)nn3)c2)c(I)c1Br,PHEAIJIVHUGNED-UHFFFAOYSA-N
rxn:1:44565:22680,Cc1nn(-c2cncc(-c3cn(CCC#Cc4cnc(N)c(N)c4C)nn3)c2)c(I)c1Cl,NAMNCRMLMDLTLN-UHFFFAOYSA-N
rxn:1:44808:22681,Cc1nn(-c2cncc(-c3cn(CCC#Cc4cnccc4C(F)(F)F)nn3)c2)c(I)c1I,CIMPITMDAGNHRT-UHFFFAOYSA-N
rxn:1:45612:22680,Cc1nn(-c2cncc(-c3cn(CCC=Cc4n[nH]c(N)c4C#N)nn3)c2)c(I)c1Cl,JLXORLFYOFEJKJ-UHFFFAOYSA-N
rxn:1:46193:22681,Cc1nn(-c2cncc(-c3cn(CCC=Cc4ccc5c(c4)CNCC5)nn3)c2)c(I)c1I,LLAUMYPRIMVGGS-UHFFFAOYSA-N
rxn:1:48410:22679,Cc1nn(-c2cncc(-c3cn(CC(O)C(O)c4c[nH]c5ccc(C#N)cc45)nn3)c2)c(I)c1Br,RCGLRLJZDZMUMA-UHFFFAOYSA-N
rxn:1:63818:30620,Cc1cccc([N+](=O)[O-])c1N1CC(Cn2cc(C(=O)N3CCC4(CCCN(C(=O)c5ccc(Cl)c(Cl)c5)CCCOc5ccccc5-c5cncc(c5)C(=O)N(C)C4)CC3)nn2)CC1=O,XLWHAEHPVXWQFT-UHFFFAOYSA-N
rxn:1:40528:22681,Cc1nn(-c2cncc(-c3cn(CC=Cc4nc(C(F)(F)F)cs4)nn3)c2)c(I)c1I,AIPRVMMEWBNWSG-UHFFFAOYSA-N
rxn:1:40806:685,Cc1ccc(F)c(C=O)c1C=CCn1cc(-c2c(C)n(-c3ccccc3)c3c(=O)n(Cc4ccccc4)cnc23)nn1,FAGVEWDEXBZPAR-UHFFFAOYSA-N
rxn:1:40827:22677,CC(=O)c1ccc(C=CCn2cc(-c3cncc(-n4nc(C)c(I)c4Br)c3)nn2)c(C)c1,OXSHJQVYSHWRLM-UHFFFAOYSA-N
rxn:1:40827:22681,CC(=O)c1ccc(C=CCn2cc(-c3cncc(-n4nc(C)c(I)c4I)c3)nn2)c(C)c1,PVUOYZJAYJDVEV-UHFFFAOYSA-N
rxn:1:40849:22820,Cc1[nH]nc(C(F)(F)F)c1C=CCn1cc(-c2cncc(-n3nc(-c4ccccc4)c(Br)c3I)c2)nn1,FNEHGBKPAOURBD-UHFFFAOYSA-N
rxn:1:40851:22700,CCc1nn(-c2cncc(-c3cn(CC=Cc4cc(SC#N)ccc4N)nn3)c2)c(I)c1Cl,XMBBEBQRURLLLQ-UHFFFAOYSA-N
rxn:1:40851:23508,N#CSc1ccc(N)c(C=CCn2cc(-c3sc4nccc(-c5cccc([N+](=O)[O-])c5)c4c3N)nn2)c1,WWSBMAYQMXVMOJ-UHFFFAOYSA-N
rxn:1:40899:22681,Cc1nn(-c2cncc(-c3cn(CC=Cc4cnccc4C(F)(F)F)nn3)c2)c(I)c1I,LSQIMNBPVBDSBI-UHFFFAOYSA-N
rxn:1:41016:22681,COCc1cc(C)nc2sc(-c3ccc([N+](=O)[O-])o3)c(-n3cc(-c4cncc(-n5nc(C)c(I)c5I)c4)nn3)c12,NQWYPJNOMFSSBI-UHFFFAOYSA-N
rxn:1:42975:20555,N#CSc1ccc(N)c(C#CCn2cc(-c3cnc(Cl)c(I)c3N)nn2)c1,HMHPHLRYROPJEH-UHFFFAOYSA-N
rxn:1:42983:22685,Cc1nn(-c2cncc(-c3cn(CC#Cc4cc([N+](=O)[O-])cnc4Cl)nn3)c2)c(O)c1I,IJCMNUZCHZNAPB-UHFFFAOYSA-N
rxn:1:43003:28997,Cc1cc([N+](=O)[O-])cnc1C#CCn1cc(-c2cc(F)c(-n3[se]c4nccnc4c3=O)c(F)c2)nn1,OXVXQJUBHMEZPA-UHFFFAOYSA-N
rxn:1:43008:22681,Cc1nn(-c2cncc(-c3cn(CC#Cc4ccc(C(=O)NN)cc4)nn3)c2)c(I)c1I,UWQMLBBDBLKZQV-UHFFFAOYSA-N
rxn:1:43034:22672,Cc1nn(-c2cncc(-c3cn(CC#Cc4ccc(N=C=S)c(Cl)c4)nn3)c2)c(Cl)c1Cl,RKKSNHWWNFBJPR-UHFFFAOYSA-N
rxn:1:43034:22676,Cc1nn(-c2cncc(-c3cn(CC#Cc4ccc(N=C=S)c(Cl)c4)nn3)c2)c(Br)c1Cl,GJFKXFGILOTGEM-UHFFFAOYSA-N
rxn:1:43103:22681,COc1cc(C#CCn2cc(-c3cncc(-n4nc(C)c(I)c4I)c3)nn2)c(Cl)cc1N,VHJVHJASBOSWRS-UHFFFAOYSA-N
rxn:1:43109:22680,CC(=O)c1ccc(C#CCn2cc(-c3cncc(-n4nc(C)c(Cl)c4I)c3)nn2)c(N)c1,VKCIXVRLHNVAKO-UHFFFAOYSA-N
rxn:1:43280:23538,Nc1ccc(C#CCn2cc(-c3oc4c(I)cncc4c3N)nn2)c(C(F)(F)F)c1,NLLJWZXCZZFBJC-UHFFFAOYSA-N
rxn:1:43343:23567,Nc1nc(Cl)c(C#CCn2cc(-c3sc4c(I)cncc4c3N)nn2)cc1[N+](=O)[O-],RSLOLJXZYUJZGB-UHFFFAOYSA-N
rxn:1:43343:23568,Nc1nc(Cl)c(C#CCn2cc(-c3sc4c(Cl)cncc4c3N)nn2)cc1[N+](=O)[O-],QZXZEGSFFUQJTG-UHFFFAOYSA-N
rxn:1:43599:22679,Cc1nn(-c2cncc(-c3cn(CC#Cc4ccc5c(O)c(C(=O)O)cnc5c4)nn3)c2)c(I)c1Br,CBPWNDYSALVYBQ-UHFFFAOYSA-N
rxn:1:44561:22681,Cc1nn(-c2cncc(-c3cn(CCC#Cc4cnc(N)c(C#N)c4)nn3)c2)c(I)c1I,PLIKFQCNFUIBMX-UHFFFAOYSA-N
rxn:1:45612:22681,Cc1nn(-c2cncc(-c3cn(CCC=Cc4n[nH]c(N)c4C#N)nn3)c2)c(I)c1I,XSKXNFRRMFLUPM-UHFFFAOYSA-N
rxn:1:45960:22679,CSc1ncc(C=CCCn2cc(-c3cncc(-n4nc(C)c(Br)c4I)c3)nn2)c(Cl)n1,YRGSJRFFSMJBQV-UHFFFAOYSA-N
rxn:1:46257:22679,Cc1nn(-c2cncc(-c3cn(CCC=Cc4cccc(C(=O)O)c4C)nn3)c2)c(I)c1Br,MWLIPVLMINLPQV-UHFFFAOYSA-N
rxn:1:46346:22679,Cc1nn(-c2cncc(-c3cn(CCC=Cc4cnc(Cl)cc4C(=O)O)nn3)c2)c(I)c1Br,QNPMSDCCYWYRDS-UHFFFAOYSA-N
rxn:1:46628:22679,Cc1nn(-c2cncc(-c3cn(CCC=Cc4ccc([N+](=O)[O-])c5cnccc45)nn3)c2)c(I)c1Br,CDTGSVLPVNYJJI-UHFFFAOYSA-N
rxn:1:48563:10289,Cc1cccc(-c2nc3scc(-c4cccs4)c3c(=O)n2Cc2cn(-c3nc4nnnn4c4sc5c(c34)CC(C)(C)N(C)C5)nn2)c1,NRNHPSOGDCYYCE-UHFFFAOYSA-N
rxn:1:48563:685,Cc1c(-c2cn(-c3nc4nnnn4c4sc5c(c34)CC(C)(C)N(C)C5)nn2)c2ncn(Cc3ccccc3)c(=O)c2n1-c1ccccc1,AWEQPJVKBTXXDD-UHFFFAOYSA-N
rxn:1:49122:22679,Cc1nn(-c2cncc(-c3cn(CCC(O)C(O)c4ccc5nccc(Cl)c5c4)nn3)c2)c(I)c1Br,GIYXWRNNJQOLQF-UHFFFAOYSA-N
rxn:1:49129:22679,Cc1nn(-c2cncc(-c3cn(CCC(O)C(O)c4ccc(N)c5ccccc45)nn3)c2)c(I)c1Br,FJLXSMDOIRXEMS-UHFFFAOYSA-N
rxn:1:50554:22679,Cc1nn(-c2cncc(-c3cn(CC4C(c5n[nH]c6ncnc(Cl)c56)C4(F)F)nn3)c2)c(I)c1Br,AJHUYUKEUJSTNR-UHFFFAOYSA-N
rxn:1:40695:22701,CCc1nn(-c2cncc(-c3cn(CC=Cc4ccc5c(c4)CCNC5)nn3)c2)c(I)c1I,QLHFRYDFOPHWEG-UHFFFAOYSA-N
rxn:1:41125:23567,Nc1c(C=CCn2cc(-c3sc4c(I)cncc4c3N)nn2)cc(F)cc1[N+](=O)[O-],BJBDBVKYEKXFPO-UHFFFAOYSA-N
rxn:1:42551:22880,Cc1cc(N)c(N)cc1C#CCn1cc(-c2cncc(-n3nc(C(F)F)cc3I)c2)nn1,BUMAPTWACLSKRV-UHFFFAOYSA-N
rxn:1:42730:22701,CCc1nn(-c2cncc(-c3cn(CC#Cc4cc(N)c(N)nc4C)nn3)c2)c(I)c1I,HQOXFGBJPWWZLC-UHFFFAOYSA-N
rxn:1:42734:22693,CCc1nn(-c2cncc(-c3cn(CC#Cc4cnc(N)c(N)c4C)nn3)c2)c(Cl)c1I,LFZHMKOTJJVHFU-UHFFFAOYSA-N
rxn:1:42734:22700,CCc1nn(-c2cncc(-c3cn(CC#Cc4cnc(N)c(N)c4C)nn3)c2)c(I)c1Cl,JUESEACUYONQFR-UHFFFAOYSA-N
rxn:1:42734:23513,Cc1c(C#CCn2cc(-c3sc4ncc(-c5ccc([N+](=O)[O-])cc5)cc4c3N)nn2)cnc(N)c1N,JRSGWJYUALCRRR-UHFFFAOYSA-N
rxn:1:42775:22842,Ic1c(C2CCCC2)nn(-c2cncc(-c3cn(CC#Cc4cnc5nc[nH]c5c4)nn3)c2)c1I,QWHOZLFBUMUWQK-UHFFFAOYSA-N
rxn:1:43102:22677,Cc1nn(-c2cncc(-c3cn(CC#Cc4cc(F)ccc4C(N)=O)nn3)c2)c(Br)c1I,DKNJKYIEESIBOV-UHFFFAOYSA-N
rxn:1:43308:23538,Cc1cc(C)c([N+](=O)[O-])cc1C#CCn1cc(-c2oc3c(I)cncc3c2N)nn1,KTBLWJFYIZEEBU-UHFFFAOYSA-N
rxn:1:43310:23567,Nc1c(-c2cn(CC#Cc3ccc(S(N)(=O)=O)c(Cl)c3)nn2)sc2c(I)cncc12,HICGICDLYOMXKJ-UHFFFAOYSA-N
rxn:1:43317:23536,Nc1c(-c2cn(CC#Cc3cc(F)c([N+](=O)[O-])cc3F)nn2)oc2c(Br)cncc12,BSPNSYGXNXTBDT-UHFFFAOYSA-N
rxn:1:43325:23567,Nc1c(-c2cn(CC#Cc3cc(F)c(O)c([N+](=O)[O-])c3)nn2)sc2c(I)cncc12,CXKKCIAJBLWGSF-UHFFFAOYSA-N
rxn:1:43332:23545,Nc1c(-c2cn(CC#Cc3ccc(C=O)cc3[N+](=O)[O-])nn2)oc2ncc(-c3ccc(Cl)cc3)cc12,QXAVSWBDQWWMRV-UHFFFAOYSA-N
rxn:1:44201:22701,CCc1nn(-c2cncc(-c3cn(CCC#Cc4ccc(O)nc4C)nn3)c2)c(I)c1I,IDOWEIASDQYHKO-UHFFFAOYSA-N
rxn:1:45313:22697,CCc1nn(-c2cncc(-c3cn(-c4cccc(C#CCCNC)c4)nn3)c2)c(Br)c1I,GKGVCXBDQNCBDG-UHFFFAOYSA-N
rxn:1:45612:22880,N#Cc1c(C=CCCn2cc(-c3cncc(-n4nc(C(F)F)cc4I)c3)nn2)n[nH]c1N,WDKLNMYVBUWJHM-UHFFFAOYSA-N
rxn:1:45794:23513,Nc1cc(C=CCCn2cc(-c3sc4ncc(-c5ccc([N+](=O)[O-])cc5)cc4c3N)nn2)cnc1N,XNZJEHSDYLNPJW-UHFFFAOYSA-N
rxn:1:46102:22680,Cc1nn(-c2cncc(-c3cn(CCC=Cc4cnc(N)c(N)c4C)nn3)c2)c(I)c1Cl,TXQHHUIEWMUYNP-UHFFFAOYSA-N
rxn:1:46238:23567,Nc1c(-c2cn(CCC=Cc3cc(F)c(O)c(C=O)c3)nn2)sc2c(I)cncc12,ZNYUSIZKAPFULS-UHFFFAOYSA-N
rxn:1:47659:23513,Nc1n[nH]c2cc(C(O)C(O)Cn3cc(-c4sc5ncc(-c6ccc([N+](=O)[O-])cc6)cc5c4N)nn3)ccc12,CYQHRGNTZBRLNW-UHFFFAOYSA-N
rxn:1:48563:22675,Cc1nn(-c2cncc(-c3cn(-c4nc5nnnn5c5sc6c(c45)CC(C)(C)N(C)C6)nn3)c2)c(Br)c1Br,AOPUNAVYAIIZPK-UHFFFAOYSA-N
rxn:1:48563:22677,Cc1nn(-c2cncc(-c3cn(-c4nc5nnnn5c5sc6c(c45)CC(C)(C)N(C)C6)nn3)c2)c(Br)c1I,FQJMVYZHYUKVKD-UHFFFAOYSA-N
rxn:1:48962:23513,Nc1c(-c2cn(CCC(O)C(O)c3ccc4[nH]cnc4c3)nn2)sc2ncc(-c3ccc([N+](=O)[O-])cc3)cc12,CANFGGQBWWSGTD-UHFFFAOYSA-N
rxn:1:51335:9882,COc1ccc(-c2[nH]c3c(c2C2C(=O)N(Cc4cn(CC5C(c6ccc(N7CCOCC7)cc6)C5(F)F)nn4)c4ccccc42)c(=O)n(C)c(=O)n3C)cc1,LRIYFVXOFZHJBW-UHFFFAOYSA-N
rxn:1:61924:30347,Cc1ccc(F)c(CN2CCCn3cc(cn3)C(=O)N(C)CC3(CCC2)CCN(C(=O)c2cn(-c4nc(N)c5ncn(C6OC(CO)C(O)C6O)c5n4)nn2)CC3)c1,MCTKIYWNVHWPAT-UHFFFAOYSA-N
rxn:1:41070:23567,Nc1c(-c2cn(CC=Cc3cc(Cl)c(C(=O)O)cc3F)nn2)sc2c(I)cncc12,AQCNUTWDEPIGGZ-UHFFFAOYSA-N
rxn:1:41076:23567,Nc1c(-c2cn(CC=Cc3cc(F)c(F)cc3C(=O)O)nn2)sc2c(I)cncc12,OCIDMLOSJYICNM-UHFFFAOYSA-N
rxn:1:41831:22701,CCc1nn(-c2cncc(-c3cn(CC=Cc4c[nH]c5ccc([N+](=O)[O-])cc45)nn3)c2)c(I)c1I,KYJLXWROGJRDHE-UHFFFAOYSA-N
rxn:1:41878:22677,CC(=O)NCC=Cc1cccc(-n2cc(-c3cncc(-n4nc(C)c(I)c4Br)c3)nn2)c1,ZICVMLVHXSNXQK-UHFFFAOYSA-N
rxn:1:41881:22720,CNCC=Cc1cccc(-n2cc(-c3cncc(-n4nc(C(C)C)c(Cl)c4I)c3)nn2)c1,BUQKYJLZPPOVSH-UHFFFAOYSA-N
rxn:1:42551:22701,CCc1nn(-c2cncc(-c3cn(CC#Cc4cc(N)c(N)cc4C)nn3)c2)c(I)c1I,ZZPFYSOBARFFOH-UHFFFAOYSA-N
rxn:1:42551:22870,Cc1cc(N)c(N)cc1C#CCn1cc(-c2cncc(-n3nc(C(F)F)c(I)c3N)c2)nn1,IKNWTQAMVCWBEO-UHFFFAOYSA-N
rxn:1:42734:22701,CCc1nn(-c2cncc(-c3cn(CC#Cc4cnc(N)c(N)c4C)nn3)c2)c(I)c1I,VWCZHFXRBOFREG-UHFFFAOYSA-N
rxn:1:42734:22880,Cc1c(C#CCn2cc(-c3cncc(-n4nc(C(F)F)cc4I)c3)nn2)cnc(N)c1N,YWTKNQFGYYHODB-UHFFFAOYSA-N
rxn:1:42827:22662,COc1cnn(-c2cncc(-c3cn(CC#Cc4ccc5c(c4)CNCC5)nn3)c2)c1I,ZAWHEWDFWPDMIA-UHFFFAOYSA-N
rxn:1:42868:23567,Nc1c(-c2cn(CC#Cc3csc(C=CC(=O)O)c3)nn2)sc2c(I)cncc12,KUVXVOQTYNTOCF-UHFFFAOYSA-N
rxn:1:42874:22681,Cc1nn(-c2cncc(-c3cn(CC#Cc4cc(C(=O)O)ccc4F)nn3)c2)c(I)c1I,FVWFLBCPZIBGKE-UHFFFAOYSA-N
rxn:1:43033:22661,CSc1cnn(-c2cncc(-c3cn(CC#Cc4c(C)cc(C#N)cc4C)nn3)c2)c1I,DAUNXKUCYIADMB-UHFFFAOYSA-N
rxn:1:43050:28997,O=c1c2nccnc2[se]n1-c1c(F)cc(-c2cn(CC#Cc3cc([N+](=O)[O-])ccc3Cl)nn2)cc1F,OZHSFECPMARWAO-UHFFFAOYSA-N
rxn:1:43294:23569,Cc1cc([N+](=O)[O-])c(F)cc1C#CCn1cc(-c2sc3c(Br)cncc3c2N)nn1,HLFCYSWAGKZYFD-UHFFFAOYSA-N
rxn:1:44561:22679,Cc1nn(-c2cncc(-c3cn(CCC#Cc4cnc(N)c(C#N)c4)nn3)c2)c(I)c1Br,FSVWWIVLFPYSDE-UHFFFAOYSA-N
rxn:1:45127:22681,Cc1nn(-c2cncc(-c3cn(CCC#Cc4cnc5[nH]cc([N+](=O)[O-])c5c4)nn3)c2)c(I)c1I,AOPBKBOSVBXQCY-UHFFFAOYSA-N
rxn:1:45313:22700,CCc1nn(-c2cncc(-c3cn(-c4cccc(C#CCCNC)c4)nn3)c2)c(I)c1Cl,HPXHKBDFQHVPSO-UHFFFAOYSA-N
rxn:1:45313:22701,CCc1nn(-c2cncc(-c3cn(-c4cccc(C#CCCNC)c4)nn3)c2)c(I)c1I,JUPJXKUXBZOEIS-UHFFFAOYSA-N
rxn:1:45969:22661,CSc1cnn(-c2cncc(-c3cn(CCC=Cc4cnc(N)c(CO)c4)nn3)c2)c1I,KLTJKYWWHFZEOQ-UHFFFAOYSA-N
rxn:1:46102:22681,Cc1nn(-c2cncc(-c3cn(CCC=Cc4cnc(N)c(N)c4C)nn3)c2)c(I)c1I,HOXCZYLFXNPMQU-UHFFFAOYSA-N
rxn:1:48563:22659,CSc1cnn(-c2cncc(-c3cn(-c4nc5nnnn5c5sc6c(c45)CC(C)(C)N(C)C6)nn3)c2)c1Br,ORWHIFOHWLTQTN-UHFFFAOYSA-N
rxn:1:48563:22661,CSc1cnn(-c2cncc(-c3cn(-c4nc5nnnn5c5sc6c(c45)CC(C)(C)N(C)C6)nn3)c2)c1I,NBOKHVASLUVGLC-UHFFFAOYSA-N
rxn:1:40420:22880,Nc1cc(F)cc(C=CCn2cc(-c3cncc(-n4nc(C(F)F)cc4I)c3)nn2)c1N,UDNRSMGVWZAVPS-UHFFFAOYSA-N
rxn:1:40505:22701,CCc1nn(-c2cncc(-c3cn(CC=Cc4cccc(CNC)c4)nn3)c2)c(I)c1I,FXGMQHSKCTWZLW-UHFFFAOYSA-N
rxn:1:40701:22677,Cc1nn(-c2cncc(-c3cn(CC=Cc4ccc5c(c4)CNCC5)nn3)c2)c(Br)c1I,IOJFXKRWTWQYGI-UHFFFAOYSA-N
rxn:1:40851:22677,Cc1nn(-c2cncc(-c3cn(CC=Cc4cc(SC#N)ccc4N)nn3)c2)c(Br)c1I,OYFRPOVRMLLKFV-UHFFFAOYSA-N
rxn:1:41191:23567,Nc1c(-c2cn(CC=Cc3cc(F)c([N+](=O)[O-])cc3Cl)nn2)sc2c(I)cncc12,RYYFESQAHXQFSI-UHFFFAOYSA-N
rxn:1:42183:22701,CCc1nn(-c2cncc(-c3cn(CC#Cc4n[nH]c(N)c4C#N)nn3)c2)c(I)c1I,PKPLUFDZNDZWAR-UHFFFAOYSA-N
rxn:1:42545:22689,CCc1nn(-c2cncc(-c3cn(CC#Cc4cnc(C#N)c(F)c4)nn3)c2)c(N)c1I,VHPQBGIZFWQVMW-UHFFFAOYSA-N
rxn:1:42576:22701,CCc1nn(-c2cncc(-c3cn(CC#Cc4cnc(N)c(CO)c4)nn3)c2)c(I)c1I,RTOQKXRGVRILRM-UHFFFAOYSA-N
rxn:1:42606:22701,CCc1nn(-c2cncc(-c3cn(CC#Cc4cc(CN)ccc4F)nn3)c2)c(I)c1I,VLUOPQBYWZBGIM-UHFFFAOYSA-N
rxn:1:42662:22699,CCc1nn(-c2cncc(-c3cn(CC#Cc4c(N)ccc(F)c4F)nn3)c2)c(I)c1Br,NINKWDQBCXPLDU-UHFFFAOYSA-N
rxn:1:42730:22700,CCc1nn(-c2cncc(-c3cn(CC#Cc4cc(N)c(N)nc4C)nn3)c2)c(I)c1Cl,IFYBGAPATYJKQB-UHFFFAOYSA-N
rxn:1:42749:22842,Ic1c(C2CCCC2)nn(-c2cncc(-c3cn(CC#Cc4ncnc5[nH]cnc45)nn3)c2)c1I,BNDKIBNSSMRGBY-UHFFFAOYSA-N
rxn:1:42773:22841,Clc1c(C2CCCC2)nn(-c2cncc(-c3cn(CC#Cc4cnc5[nH]ncc5c4)nn3)c2)c1I,RTBOCASGMSEGNB-UHFFFAOYSA-N
rxn:1:42775:22836,Brc1c(C2CCCC2)nn(-c2cncc(-c3cn(CC#Cc4cnc5nc[nH]c5c4)nn3)c2)c1Br,XNAPRJVNDCOJPR-UHFFFAOYSA-N
rxn:1:42775:22838,Brc1c(I)c(C2CCCC2)nn1-c1cncc(-c2cn(CC#Cc3cnc4nc[nH]c4c3)nn2)c1,BEKNRKHIHZAFGN-UHFFFAOYSA-N
rxn:1:42822:22661,CSc1cnn(-c2cncc(-c3cn(CC#Cc4ccc5c(c4)CCNC5)nn3)c2)c1I,ZTGRCFSSCNBYDJ-UHFFFAOYSA-N
rxn:1:43050:28978,O=c1c2ncccc2[se]n1-c1c(F)cc(-c2cn(CC#Cc3cc([N+](=O)[O-])ccc3Cl)nn2)cc1F,AAIYQKABDJCOJI-UHFFFAOYSA-N
rxn:1:43054:28997,O=c1c2nccnc2[se]n1-c1c(F)cc(-c2cn(CC#Cc3ccc([N+](=O)[O-])cc3Cl)nn2)cc1F,CPRDAZWBXXCFJI-UHFFFAOYSA-N
rxn:1:43266:22681,Cc1nn(-c2cncc(-c3cn(CC#Cc4c(O)ncnc4C(F)(F)F)nn3)c2)c(I)c1I,MQUZHZHMSSBWLI-UHFFFAOYSA-N
rxn:1:43266:23493,Nc1c(-c2cn(CC#Cc3c(O)ncnc3C(F)(F)F)nn2)sc2ncc(-c3cccc(Br)c3)cc12,OFQZVLYBSSBQMR-UHFFFAOYSA-N
rxn:1:43266:23495,Nc1c(-c2cn(CC#Cc3c(O)ncnc3C(F)(F)F)nn2)sc2ncc(-c3cccc(F)c3)cc12,YRUZGQGZAJQFDC-UHFFFAOYSA-N
rxn:1:43276:23567,Nc1cc(C(F)(F)F)ccc1C#CCn1cc(-c2sc3c(I)cncc3c2N)nn1,SIQWXNDTFIQAPJ-UHFFFAOYSA-N
rxn:1:43473:22701,CCc1nn(-c2cncc(-c3cn(CC#Cc4cnc5[nH]cc([N+](=O)[O-])c5c4)nn3)c2)c(I)c1I,USRVVGKZLXYWBU-UHFFFAOYSA-N
rxn:1:43476:22701,CCc1nn(-c2cncc(-c3cn(CC#Cc4cc([N+](=O)[O-])c5cn[nH]c5c4)nn3)c2)c(I)c1I,CXWFYGPAIKSPJC-UHFFFAOYSA-N
rxn:1:43594:22701,CCc1nn(-c2cncc(-c3cn(CC#Cc4ccc(-c5cc(C(=O)O)[nH]n5)cc4)nn3)c2)c(I)c1I,QTEMZOGHVGMPPE-UHFFFAOYSA-N
rxn:1:47655:22700,CCc1nn(-c2cncc(-c3cn(CC(O)C(O)c4n[nH]c5ncnc(N)c45)nn3)c2)c(I)c1Cl,GFKQLNGVYYSPHA-UHFFFAOYSA-N
rxn:1:47997:22700,CCc1nn(-c2cncc(-c3cn(CC(O)C(O)c4cnc(N)c5ccccc45)nn3)c2)c(I)c1Cl,UKAYYQUXZKDALI-UHFFFAOYSA-N
rxn:1:48952:23513,Nc1c(-c2cn(CCC(O)C(O)c3ccc4[nH]ncc4c3)nn2)sc2ncc(-c3ccc([N+](=O)[O-])cc3)cc12,VQSPBKQETVLDJR-UHFFFAOYSA-N
rxn:1:40461:22697,CCc1nn(-c2cncc(-c3cn(CC=Cc4cc(N)cnc4OC)nn3)c2)c(Br)c1I,MXJCJBDUGHYENE-UHFFFAOYSA-N
rxn:1:40864:22701,CCc1nn(-c2cncc(-c3cn(CC=Cc4cc(C(=O)O)cnc4N)nn3)c2)c(I)c1I,RANIKDAFBOLTMJ-UHFFFAOYSA-N
rxn:1:41193:23567,Nc1c(-c2cn(CC=Cc3cc(F)c([N+](=O)[O-])c(F)c3)nn2)sc2c(I)cncc12,AJXQBIFOAMGDHZ-UHFFFAOYSA-N
rxn:1:42606:22880,NCc1ccc(F)c(C#CCn2cc(-c3cncc(-n4nc(C(F)F)cc4I)c3)nn2)c1,ZOUJGZNSSQFTDI-UHFFFAOYSA-N
rxn:1:42657:22701,CCc1nn(-c2cncc(-c3cn(CC#Cc4cc(F)c(F)cc4N)nn3)c2)c(I)c1I,PLXGGPYEGFDKJP-UHFFFAOYSA-N
rxn:1:42777:22841,Clc1c(C2CCCC2)nn(-c2cncc(-c3cn(CC#Cc4cnc5cn[nH]c5c4)nn3)c2)c1I,DJUZLBMNROWTIA-UHFFFAOYSA-N
rxn:1:42797:22802,CC(C)Cc1nn(-c2cncc(-c3cn(CC#Cc4n[nH]c5nc[nH]c(=O)c45)nn3)c2)c(I)c1I,NEPHQLKAPDOJFK-UHFFFAOYSA-N
rxn:1:42807:22652,CCOC(=O)c1cnn(-c2cncc(-c3cn(CC#Cc4cc5cn[nH]c5cc4C)nn3)c2)c1I,QUQHFIYWYZFDEA-UHFFFAOYSA-N
rxn:1:42845:22800,CC(C)Cc1nn(-c2cncc(-c3cn(CC#Cc4n[nH]c5ncnc(N)c45)nn3)c2)c(I)c1Br,VGXURTKNAANZSS-UHFFFAOYSA-N
rxn:1:42845:22839,Nc1ncnc2[nH]nc(C#CCn3cc(-c4cncc(-n5nc(C6CCCC6)cc5I)c4)nn3)c12,AWQNWGVLVVOBEF-UHFFFAOYSA-N
rxn:1:42930:22681,Cc1ccc(F)c(C=O)c1C#CCn1cc(-c2cncc(-n3nc(C)c(I)c3I)c2)nn1,CGJHDOBXFPYKOJ-UHFFFAOYSA-N
rxn:1:42994:22668,Cc1nn(-c2cncc(-c3cn(CC#Cc4cc([N+](=O)[O-])ccc4N)nn3)c2)c(N)c1I,HYNMFEXSRUEOFB-UHFFFAOYSA-N
rxn:1:43093:28997,Cc1ccc([N+](=O)[O-])cc1C#CCn1cc(-c2cc(F)c(-n3[se]c4nccnc4c3=O)c(F)c2)nn1,GOAMDZDDMRMQSC-UHFFFAOYSA-N
rxn:1:43159:23567,Nc1c(-c2cn(CC#Cc3cc(C(=O)O)c(O)cc3O)nn2)sc2c(I)cncc12,PKKGSMPBHSVQNT-UHFFFAOYSA-N
rxn:1:43251:23548,Cc1c(C#CCn2cc(-c3oc4ncc(-c5cccc(Cl)c5)cc4c3N)nn2)cnc(Cl)c1[N+](=O)[O-],INEVYLPUZDTKBC-UHFFFAOYSA-N
rxn:1:43255:23536,Cc1cc(C#CCn2cc(-c3oc4c(Br)cncc4c3N)nn2)c(N)cc1[N+](=O)[O-],QDKCIXNNLSYBJD-UHFFFAOYSA-N
rxn:1:43266:23488,Nc1c(-c2cn(CC#Cc3c(O)ncnc3C(F)(F)F)nn2)sc2ncc(-c3ccc(Br)cc3)cc12,OPICDHZXUHKBQN-UHFFFAOYSA-N
rxn:1:43473:22700,CCc1nn(-c2cncc(-c3cn(CC#Cc4cnc5[nH]cc([N+](=O)[O-])c5c4)nn3)c2)c(I)c1Cl,ASJZSVAZTNFYJS-UHFFFAOYSA-N
rxn:1:43476:22700,CCc1nn(-c2cncc(-c3cn(CC#Cc4cc([N+](=O)[O-])c5cn[nH]c5c4)nn3)c2)c(I)c1Cl,ZEMSTXBZOGGMOT-UHFFFAOYSA-N
rxn:1:44055:22880,Nc1ncc(C#CCCn2cc(-c3cncc(-n4nc(C(F)F)cc4I)c3)nn2)nc1N,QTIAUMBFNZJNRX-UHFFFAOYSA-N
rxn:1:44237:22701,CCc1nn(-c2cncc(-c3cn(CCC#Cc4cnc(N)c(N)c4)nn3)c2)c(I)c1I,RXIUUSNIYGJBGV-UHFFFAOYSA-N
rxn:1:45983:22661,CSc1cnn(-c2cncc(-c3cn(CCC=Cc4ccc(F)cc4CN)nn3)c2)c1I,OVYBEGNZKBVNLB-UHFFFAOYSA-N
rxn:1:46291:23567,Nc1c(-c2cn(CCC=Cc3ccc(C(=O)O)c(O)c3)nn2)sc2c(I)cncc12,ACXMWOSYQUWRNE-UHFFFAOYSA-N
rxn:1:46644:22679,Cc1nn(-c2cncc(-c3cn(CCC=Cc4ccc5c(O)c(C(=O)O)cnc5c4)nn3)c2)c(I)c1Br,LWUYAXLSKMMXSH-UHFFFAOYSA-N
rxn:1:47049:22681,Cc1nn(-c2cncc(-c3cn(CC(O)C(O)c4cnc(N)c(N)n4)nn3)c2)c(I)c1I,DDUZMYWULDSOAS-UHFFFAOYSA-N
rxn:1:40461:22701,CCc1nn(-c2cncc(-c3cn(CC=Cc4cc(N)cnc4OC)nn3)c2)c(I)c1I,GZEANEVPNIXTSY-UHFFFAOYSA-N
rxn:1:41141:23567,Nc1c(-c2cn(CC=Cc3c(O)ncnc3C(F)(F)F)nn2)sc2c(I)cncc12,MAJZWENMUYKJLU-UHFFFAOYSA-N
rxn:1:42547:22738,N#Cc1cnc(Cl)c(C#CCn2cc(-c3cncc(-n4nc(C5CC5)cc4I)c3)nn2)c1,VLXIBZJVBBEFRF-UHFFFAOYSA-N
rxn:1:42558:23513,Cc1cc(C#CCn2cc(-c3sc4ncc(-c5ccc([N+](=O)[O-])cc5)cc4c3N)nn2)cc(N)c1N,FDUFZEGAAZLHTE-UHFFFAOYSA-N
rxn:1:42726:22880,COc1cc(C#CCn2cc(-c3cncc(-n4nc(C(F)F)cc4I)c3)nn2)ccc1N,LAVWAFZDQMOLTM-UHFFFAOYSA-N
rxn:1:42730:22693,CCc1nn(-c2cncc(-c3cn(CC#Cc4cc(N)c(N)nc4C)nn3)c2)c(Cl)c1I,UAKIIQSMNAHORY-UHFFFAOYSA-N
rxn:1:42781:22840,Brc1c(C2CCCC2)nn(-c2cncc(-c3cn(CC#Cc4cnc5cnccn45)nn3)c2)c1I,URUOEDJJPJGUCO-UHFFFAOYSA-N
rxn:1:42807:22915,Cc1cc2[nH]ncc2cc1C#CCn1cc(-c2cncc(-n3nc(C4CNC4)c(I)c3Cl)c2)nn1,FVXWWUCLWNHYOO-UHFFFAOYSA-N
rxn:1:42993:29034,Cc1ncc([N+](=O)[O-])cc1C#CCn1cc(-c2cc(F)c(-n3[se]c4ncccc4c3=O)c(F)c2)nn1,FQRASFZJNLOHHT-UHFFFAOYSA-N
rxn:1:43255:23538,Cc1cc(C#CCn2cc(-c3oc4c(I)cncc4c3N)nn2)c(N)cc1[N+](=O)[O-],BHAMREPGVFGXPJ-UHFFFAOYSA-N
rxn:1:43263:23569,Cc1cc(C#CCn2cc(-c3sc4c(Br)cncc4c3N)nn2)cc([N+](=O)[O-])c1N,DPGRFGHAMPDGHE-UHFFFAOYSA-N
rxn:1:43266:23498,Nc1c(-c2cn(CC#Cc3c(O)ncnc3C(F)(F)F)nn2)sc2ncc(-c3cccc(Cl)c3)cc12,DYCFOQKYHWYKRW-UHFFFAOYSA-N
rxn:1:43266:23548,Nc1c(-c2cn(CC#Cc3c(O)ncnc3C(F)(F)F)nn2)oc2ncc(-c3cccc(Cl)c3)cc12,IEKMGUGSNQWKNS-UHFFFAOYSA-N
rxn:1:43272:23567,COc1ncc([N+](=O)[O-])cc1C#CCn1cc(-c2sc3c(I)cncc3c2N)nn1,PLOVPNNHNSWBLL-UHFFFAOYSA-N
rxn:1:43274:23538,Nc1cccc(C(F)(F)F)c1C#CCn1cc(-c2oc3c(I)cncc3c2N)nn1,FATCZRGFFZBLOD-UHFFFAOYSA-N
rxn:1:43276:23538,Nc1cc(C(F)(F)F)ccc1C#CCn1cc(-c2oc3c(I)cncc3c2N)nn1,DWCYVMZDDXDOBY-UHFFFAOYSA-N
rxn:1:43279:23567,Nc1ccc(C(F)(F)F)c(C#CCn2cc(-c3sc4c(I)cncc4c3N)nn2)c1,YYJVEGOOQOITEF-UHFFFAOYSA-N
rxn:1:43295:23536,Cc1c(C#CCn2cc(-c3oc4c(Br)cncc4c3N)nn2)cc(F)cc1[N+](=O)[O-],DFNDZLWNMUHLDB-UHFFFAOYSA-N
rxn:1:44060:23513,Nc1ncc(F)cc1C#CCCn1cc(-c2sc3ncc(-c4ccc([N+](=O)[O-])cc4)cc3c2N)nn1,KSXZPJICHPDBBI-UHFFFAOYSA-N
rxn:1:45667:22701,CCc1nn(-c2cncc(-c3cn(CCC=Cc4cc(O)nnc4O)nn3)c2)c(I)c1I,KVMLPJGIBXKVTL-UHFFFAOYSA-N
rxn:1:46621:22677,Cc1nn(-c2cncc(-c3cn(CCC=Cc4cccc5c(C(=O)O)cccc45)nn3)c2)c(Br)c1I,FJSGYCNVFPOFJE-UHFFFAOYSA-N
rxn:1:46644:23567,Nc1c(-c2cn(CCC=Cc3ccc4c(O)c(C(=O)O)cnc4c3)nn2)sc2c(I)cncc12,PVWQYIHLFATXSB-UHFFFAOYSA-N
rxn:1:48032:22700,CCc1nn(-c2cncc(-c3cn(CC(O)C(O)c4cccc5c(=O)cc[nH]c45)nn3)c2)c(I)c1Cl,IGMIFMSHKYJIQU-UHFFFAOYSA-N
rxn:1:48563:22680,Cc1nn(-c2cncc(-c3cn(-c4nc5nnnn5c5sc6c(c45)CC(C)(C)N(C)C6)nn3)c2)c(I)c1Cl,KIMIUUXJZYIMRJ-UHFFFAOYSA-N
rxn:1:48952:22689,CCc1nn(-c2cncc(-c3cn(CCC(O)C(O)c4ccc5[nH]ncc5c4)nn3)c2)c(N)c1I,DRIGAASEXUDMHA-UHFFFAOYSA-N
rxn:1:48961:23513,Nc1c(-c2cn(CCC(O)C(O)c3ccc4cn[nH]c4c3)nn2)sc2ncc(-c3ccc([N+](=O)[O-])cc3)cc12,XQQUJOLLSSIXHC-UHFFFAOYSA-N
rxn:1:49575:22679,Cc1nn(-c2cncc(-c3cn(CC4C(c5c[nH]nc5N)C4(F)F)nn3)c2)c(I)c1Br,MJHLYOLMGQKPFC-UHFFFAOYSA-N
rxn:1:40695:22700,CCc1nn(-c2cncc(-c3cn(CC=Cc4ccc5c(c4)CCNC5)nn3)c2)c(I)c1Cl,GNSLTLYNYWXNRT-UHFFFAOYSA-N
rxn:1:40747:22681,Cc1nn(-c2cncc(-c3cn(CC=Cc4cc(C(=O)O)ccc4F)nn3)c2)c(I)c1I,NCXBHADWNDGAGR-UHFFFAOYSA-N
rxn:1:41131:23567,Cc1cc(C=CCn2cc(-c3sc4c(I)cncc4c3N)nn2)c(N)cc1[N+](=O)[O-],NYEDSLAOTXZWFU-UHFFFAOYSA-N
rxn:1:41848:22661,CSc1cnn(-c2cncc(-c3cn(CC=Cc4c(CO)cnc(C)c4O)nn3)c2)c1I,GQDUEUHLWNHGOT-UHFFFAOYSA-N
rxn:1:41874:28997,CSc1nc(Cl)c(C=CCn2cc(-c3cc(F)c(-n4[se]c5nccnc5c4=O)c(F)c3)nn2)c(Cl)n1,ODFINZPJPRYDQR-UHFFFAOYSA-N
rxn:1:41878:22676,CC(=O)NCC=Cc1cccc(-n2cc(-c3cncc(-n4nc(C)c(Cl)c4Br)c3)nn2)c1,QOBYKWJBLNZTCT-UHFFFAOYSA-N
rxn:1:42729:22701,CCc1nn(-c2cncc(-c3cn(CC#Cc4cnc(N)c(C#N)c4)nn3)c2)c(I)c1I,GXRFTXGHWPURNZ-UHFFFAOYSA-N
rxn:1:42730:23513,Cc1nc(N)c(N)cc1C#CCn1cc(-c2sc3ncc(-c4ccc([N+](=O)[O-])cc4)cc3c2N)nn1,OLOUTQWUFITCIC-UHFFFAOYSA-N
rxn:1:42734:22882,Cc1c(C#CCn2cc(-c3cncc(-n4nc(C(F)F)c(Cl)c4I)c3)nn2)cnc(N)c1N,CRABNYACBMRFPJ-UHFFFAOYSA-N
rxn:1:42734:23508,Cc1c(C#CCn2cc(-c3sc4nccc(-c5cccc([N+](=O)[O-])c5)c4c3N)nn2)cnc(N)c1N,IMMNBZPSVPPBND-UHFFFAOYSA-N
rxn:1:42778:22840,Brc1c(C2CCCC2)nn(-c2cncc(-c3cn(CC#Cc4cc5cn[nH]c5cn4)nn3)c2)c1I,RJVCTRCBWANAJX-UHFFFAOYSA-N
rxn:1:42845:22788,CC(C)Cc1nn(-c2cncc(-c3cn(CC#Cc4n[nH]c5ncnc(N)c45)nn3)c2)c(N)c1Br,XMRWQSWYPPNRKN-UHFFFAOYSA-N
rxn:1:42913:22880,Cc1ccc(C(=O)O)cc1C#CCn1cc(-c2cncc(-n3nc(C(F)F)cc3I)c2)nn1,BZAGPBDPEWAZME-UHFFFAOYSA-N
rxn:1:43255:23567,Cc1cc(C#CCn2cc(-c3sc4c(I)cncc4c3N)nn2)c(N)cc1[N+](=O)[O-],QDCOJFMPEWPILG-UHFFFAOYSA-N
rxn:1:43266:23545,Nc1c(-c2cn(CC#Cc3c(O)ncnc3C(F)(F)F)nn2)oc2ncc(-c3ccc(Cl)cc3)cc12,NMBVBTYSKFFXBF-UHFFFAOYSA-N
rxn:1:43266:23567,Nc1c(-c2cn(CC#Cc3c(O)ncnc3C(F)(F)F)nn2)sc2c(I)cncc12,FCHDZMHWBSVJMA-UHFFFAOYSA-N
rxn:1:43290:23584,Nc1cc(F)c(C#CCn2cc(-c3oc4ncc(Cl)cc4c3N)nn2)cc1C(=O)O,KLSGTFGCDPFMEX-UHFFFAOYSA-N
rxn:1:43310:23569,Nc1c(-c2cn(CC#Cc3ccc(S(N)(=O)=O)c(Cl)c3)nn2)sc2c(Br)cncc12,WLSOJIMLCLXBOM-UHFFFAOYSA-N
rxn:1:43321:23538,Nc1c(-c2cn(CC#Cc3cc(C(F)(F)F)cnc3O)nn2)oc2c(I)cncc12,ICXSZXSKOOLXEN-UHFFFAOYSA-N
rxn:1:43321:23567,Nc1c(-c2cn(CC#Cc3cc(C(F)(F)F)cnc3O)nn2)sc2c(I)cncc12,SJRUXQRXOVPBSQ-UHFFFAOYSA-N
rxn:1:43329:23567,Nc1c(-c2cn(CC#Cc3ccc([N+](=O)[O-])c(C=O)c3)nn2)sc2c(I)cncc12,HINDCEUDWMXXEF-UHFFFAOYSA-N
rxn:1:43338:23548,Nc1c(-c2cn(CC#Cc3ccc([N+](=O)[O-])cc3C=O)nn2)oc2ncc(-c3cccc(Cl)c3)cc12,PQLCSEDACVNHTN-UHFFFAOYSA-N
rxn:1:43338:23568,Nc1c(-c2cn(CC#Cc3ccc([N+](=O)[O-])cc3C=O)nn2)sc2c(Cl)cncc12,ARSIDJBMZDYFPE-UHFFFAOYSA-N
rxn:1:43342:23538,Nc1ncc(C#CCn2cc(-c3oc4c(I)cncc4c3N)nn2)c(C(F)(F)F)n1,WHROTAJPXHVJSA-UHFFFAOYSA-N
rxn:1:44225:22699,CCc1nn(-c2cncc(-c3cn(CCC#Cc4cnc(Cl)nc4N)nn3)c2)c(I)c1Br,DTEUCOVLGXXFGV-UHFFFAOYSA-N
rxn:1:45241:23513,Nc1ncc(Br)cc1C#CCCn1cc(-c2sc3ncc(-c4ccc([N+](=O)[O-])cc4)cc3c2N)nn1,ASHWZGXTVUFNNE-UHFFFAOYSA-N
rxn:1:45713:22700,CCc1nn(-c2cncc(-c3cn(CCC=Cc4ccccc4CN)nn3)c2)c(I)c1Cl,KLRODWINEOYGIO-UHFFFAOYSA-N
rxn:1:45794:22697,CCc1nn(-c2cncc(-c3cn(CCC=Cc4cnc(N)c(N)c4)nn3)c2)c(Br)c1I,DMESFOQUZBJVMJ-UHFFFAOYSA-N
rxn:1:45954:23513,Cc1cc(C=CCCn2cc(-c3sc4ncc(-c5ccc([N+](=O)[O-])cc5)cc4c3N)nn2)cc(N)c1N,QXXRPCUSYLBIHX-UHFFFAOYSA-N
rxn:1:45970:22681,COc1cc(C=CCCn2cc(-c3cncc(-n4nc(C)c(I)c4I)c3)nn2)cnc1N,WNHBIOAIBRRIFK-UHFFFAOYSA-N
rxn:1:46590:23513,Nc1c(-c2cn(CCC=Cc3ccc4[nH]c(=O)[nH]c(=O)c4c3)nn2)sc2ncc(-c3ccc([N+](=O)[O-])cc3)cc12,NMOVMBQKWPVBGH-UHFFFAOYSA-N
rxn:1:48563:22681,Cc1nn(-c2cncc(-c3cn(-c4nc5nnnn5c5sc6c(c45)CC(C)(C)N(C)C6)nn3)c2)c(I)c1I,NXVPRTHRJREDAM-UHFFFAOYSA-N
rxn:1:57824:30613,Cc1ncsc1C(=O)N1CCCOc2ccccc2-c2noc(n2)CCC(=O)NC(C2CCN(C(=O)c3cn(CCCc4ccc(CN)c(F)c4)nn3)CC2)CC1,QSGMPIXVBTXUHT-UHFFFAOYSA-N
rxn:1:40851:22694,CCc1cc(Br)n(-c2cncc(-c3cn(CC=Cc4cc(SC#N)ccc4N)nn3)c2)n1,CGBJGRWDVBEEKY-UHFFFAOYSA-N
rxn:1:41192:23567,Nc1c(-c2cn(CC=Cc3cc(F)c([N+](=O)[O-])cc3F)nn2)sc2c(I)cncc12,BMMYEOVHENLXSC-UHFFFAOYSA-N
rxn:1:42542:22701,CCc1nn(-c2cncc(-c3cn(CC#Cc4ccc(NN)c(F)c4)nn3)c2)c(I)c1I,UAIMYWVRVIUIKP-UHFFFAOYSA-N
rxn:1:42551:23513,Cc1cc(N)c(N)cc1C#CCn1cc(-c2sc3ncc(-c4ccc([N+](=O)[O-])cc4)cc3c2N)nn1,OWBNQKVGVHSQCE-UHFFFAOYSA-N
rxn:1:42624:22701,CCc1nn(-c2cncc(-c3cn(CC#Cc4cc(F)cc(N)c4C)nn3)c2)c(I)c1I,UJSISKCSIZRAKV-UHFFFAOYSA-N
rxn:1:42730:22880,Cc1nc(N)c(N)cc1C#CCn1cc(-c2cncc(-n3nc(C(F)F)cc3I)c2)nn1,XEZYGJBPLCZRPP-UHFFFAOYSA-N
rxn:1:42734:22699,CCc1nn(-c2cncc(-c3cn(CC#Cc4cnc(N)c(N)c4C)nn3)c2)c(I)c1Br,ROKBQKHNSVKNIN-UHFFFAOYSA-N
rxn:1:42807:22917,Cc1cc2[nH]ncc2cc1C#CCn1cc(-c2cncc(-n3nc(C4CNC4)c(Br)c3Br)c2)nn1,IQYBYZYOOOTMEQ-UHFFFAOYSA-N
rxn:1:42846:22801,CC(C)Cc1nn(-c2cncc(-c3cn(CC#Cc4c[nH]c5c(Cl)ncnc45)nn3)c2)c(I)c1Cl,JAXNUUHJGKCNDQ-UHFFFAOYSA-N
rxn:1:42913:22681,Cc1ccc(C(=O)O)cc1C#CCn1cc(-c2cncc(-n3nc(C)c(I)c3I)c2)nn1,FRSLAJZLJDUWRQ-UHFFFAOYSA-N
rxn:1:43008:22677,Cc1nn(-c2cncc(-c3cn(CC#Cc4ccc(C(=O)NN)cc4)nn3)c2)c(Br)c1I,IPQHGRCJWOBNBV-UHFFFAOYSA-N
rxn:1:43093:22681,Cc1ccc([N+](=O)[O-])cc1C#CCn1cc(-c2cncc(-n3nc(C)c(I)c3I)c2)nn1,VTWNBKVTBFSCAP-UHFFFAOYSA-N
rxn:1:43251:23568,Cc1c(C#CCn2cc(-c3sc4c(Cl)cncc4c3N)nn2)cnc(Cl)c1[N+](=O)[O-],ZSOPHNDOPVYMGF-UHFFFAOYSA-N
rxn:1:43251:23569,Cc1c(C#CCn2cc(-c3sc4c(Br)cncc4c3N)nn2)cnc(Cl)c1[N+](=O)[O-],XSYKPOACOFHBTH-UHFFFAOYSA-N
rxn:1:43301:23569,COC(=O)c1ccc(C#CCn2cc(-c3sc4c(Br)cncc4c3N)nn2)c(N)c1,DGOYBWRKAQDQQT-UHFFFAOYSA-N
rxn:1:43344:23528,COC(=O)c1nc(C#CCn2cc(-c3oc4ccc(Cl)cc4c3N)nn2)cnc1N,MDZUFWCJTZCVGH-UHFFFAOYSA-N
rxn:1:43376:7603,Cc1oc2c(OCc3cn(CC#Cc4cnc(-n5ccnc5)nc4)nn3)c3oc(=O)cc(C)c3cc2c1CN,RDELWFDYDNWGIE-UHFFFAOYSA-N
rxn:1:43418:23567,Nc1c(-c2cn(CC#Cc3ccc4c(c3)CCC(=O)N4)nn2)sc2c(I)cncc12,LHKRHADVZJPNCT-UHFFFAOYSA-N
rxn:1:43476:27890,O=[N+]([O-])c1cc(C#CCn2cc(-c3cc(C(F)(F)F)c4ncccc4c3)nn2)cc2[nH]ncc12,CIPQWWJLBDHHMO-UHFFFAOYSA-N
rxn:1:43594:22700,CCc1nn(-c2cncc(-c3cn(CC#Cc4ccc(-c5cc(C(=O)O)[nH]n5)cc4)nn3)c2)c(I)c1Cl,MAZPWPLCNWVCOJ-UHFFFAOYSA-N
rxn:1:44399:30622,Cc1cc(N)c(N)cc1C#CCCn1cc(C(=O)N2CCCC3(CCCN(C(=O)c4ccc(Cl)c(Cl)c4)CCCCn4nccc4C(=O)N(C)C3)C2)nn1,JSHLUZQARXSGSX-UHFFFAOYSA-N
rxn:1:45313:22718,CNCCC#Cc1cccc(-n2cc(-c3cncc(-n4nc(C(C)C)cc4I)c3)nn2)c1,IPCGLPCGKJERAC-UHFFFAOYSA-N
rxn:1:45660:23513,Nc1ccc(C=CCCn2cc(-c3sc4ncc(-c5ccc([N+](=O)[O-])cc5)cc4c3N)nn2)cc1N,ZZYFUBSCHKMFOS-UHFFFAOYSA-N
rxn:1:45753:23516,Cc1cc(C=CCCn2cc(-c3sc4nc(-c5ccc([N+](=O)[O-])cc5)ccc4c3N)nn2)cnc1O,NBWUGOAIQNOLHR-UHFFFAOYSA-N
rxn:1:45970:22677,COc1cc(C=CCCn2cc(-c3cncc(-n4nc(C)c(I)c4Br)c3)nn2)cnc1N,KDDAXVLHQQCBNR-UHFFFAOYSA-N
rxn:1:48111:22679,Cc1nn(-c2cncc(-c3cn(CC(O)C(O)c4ccc(-c5nc(N)sc5C)cc4)nn3)c2)c(I)c1Br,KYFRHSNXECZVAY-UHFFFAOYSA-N
rxn:1:48563:28978,CN1Cc2sc3c(c(-n4cc(-c5cc(F)c(-n6[se]c7cccnc7c6=O)c(F)c5)nn4)nc4nnnn43)c2CC1(C)C,IYVDCVYFGDBFGA-UHFFFAOYSA-N
rxn:1:48987:23513,Nc1c(-c2cn(CCC(O)C(O)c3ccc4[nH]nnc4c3)nn2)sc2ncc(-c3ccc([N+](=O)[O-])cc3)cc12,YUAYKRDBBWSDTN-UHFFFAOYSA-N
rxn:1:49122:22675,Cc1nn(-c2cncc(-c3cn(CCC(O)C(O)c4ccc5nccc(Cl)c5c4)nn3)c2)c(Br)c1Br,SRRCXUXLSQNCFZ-UHFFFAOYSA-N
rxn:1:50557:22681,Cc1nn(-c2cncc(-c3cn(CC4C(c5n[nH]c6nc[nH]c(=O)c56)C4(F)F)nn3)c2)c(I)c1I,XTJCBTXPYLICDZ-UHFFFAOYSA-N
rxn:1:50617:22681,Cc1nn(-c2cncc(-c3cn(CC4C(c5n[nH]c6ncnc(N)c56)C4(F)F)nn3)c2)c(I)c1I,OQMMZOUCVFYMLI-UHFFFAOYSA-N
rxn:1:40505:22697,CCc1nn(-c2cncc(-c3cn(CC=Cc4cccc(CNC)c4)nn3)c2)c(Br)c1I,DZCNCCLTDHZTJB-UHFFFAOYSA-N
rxn:1:40607:22880,Cc1c(C=CCn2cc(-c3cncc(-n4nc(C(F)F)cc4I)c3)nn2)cnc(N)c1N,WRHWWWSRFWHVIL-UHFFFAOYSA-N
rxn:1:41919:22915,Cc1ccc(C#CCn2cc(-c3cncc(-n4nc(C5CNC5)c(I)c4Cl)c3)nn2)s1,OMMSKUZXOIBPER-UHFFFAOYSA-N
rxn:1:42132:23513,Nc1c(-c2cn(CC#Cc3cscc3C(=O)O)nn2)sc2ncc(-c3ccc([N+](=O)[O-])cc3)cc12,QBOFHLWZLVDXTE-UHFFFAOYSA-N
rxn:1:42551:23508,Cc1cc(N)c(N)cc1C#CCn1cc(-c2sc3nccc(-c4cccc([N+](=O)[O-])c4)c3c2N)nn1,UAIVCXRMLAJZFA-UHFFFAOYSA-N
rxn:1:42606:22697,CCc1nn(-c2cncc(-c3cn(CC#Cc4cc(CN)ccc4F)nn3)c2)c(Br)c1I,AJHYQSVFGSVAOP-UHFFFAOYSA-N
rxn:1:42653:22654,NCc1cnn(-c2cncc(-c3cn(CC#Cc4nc(C(F)(F)F)cs4)nn3)c2)c1I,WGBYAPVMSPZJGJ-UHFFFAOYSA-N
rxn:1:42730:23508,Cc1nc(N)c(N)cc1C#CCn1cc(-c2sc3nccc(-c4cccc([N+](=O)[O-])c4)c3c2N)nn1,OXKISBVBOWWDEY-UHFFFAOYSA-N
rxn:1:42796:22801,CC(C)Cc1nn(-c2cncc(-c3cn(CC#Cc4n[nH]c5ncnc(Cl)c45)nn3)c2)c(I)c1Cl,ADGUGMLHAQIKCC-UHFFFAOYSA-N
rxn:1:42797:22839,O=c1[nH]cnc2[nH]nc(C#CCn3cc(-c4cncc(-n5nc(C6CCCC6)cc5I)c4)nn3)c12,FNMWOCKKHCLLHH-UHFFFAOYSA-N
rxn:1:42804:22913,Cn1ncc2ccc(C#CCn3cc(-c4cncc(-n5nc(C6CNC6)c(Br)c5Cl)c4)nn3)cc21,FLOWSBRLOKCJEW-UHFFFAOYSA-N
rxn:1:42834:22919,O=c1[nH]c2ccc(C#CCn3cc(-c4cncc(-n5nc(C6CNC6)c(I)c5Br)c4)nn3)cc2s1,TTYRHWSOMPJWBA-UHFFFAOYSA-N
rxn:1:42845:22802,CC(C)Cc1nn(-c2cncc(-c3cn(CC#Cc4n[nH]c5ncnc(N)c45)nn3)c2)c(I)c1I,TVPVPAFUDXVIDQ-UHFFFAOYSA-N
rxn:1:42846:22839,Clc1ncnc2c(C#CCn3cc(-c4cncc(-n5nc(C6CCCC6)cc5I)c4)nn3)c[nH]c12,ZBUYCGJJZPUYHR-UHFFFAOYSA-N
rxn:1:42850:22839,Oc1ncnn2cc(C#CCn3cc(-c4cncc(-n5nc(C6CCCC6)cc5I)c4)nn3)cc12,SIHUEEPYGUFISM-UHFFFAOYSA-N
rxn:1:42872:22681,Cc1nn(-c2cncc(-c3cn(CC#Cc4ccc(C(=O)O)cc4Cl)nn3)c2)c(I)c1I,AJFKELRNLZBSCE-UHFFFAOYSA-N
rxn:1:43102:22698,CCc1cc(I)n(-c2cncc(-c3cn(CC#Cc4cc(F)ccc4C(N)=O)nn3)c2)n1,HBPBHHKDUNDWGF-UHFFFAOYSA-N
rxn:1:43266:23499,Nc1c(-c2cn(CC#Cc3c(O)ncnc3C(F)(F)F)nn2)sc2nccc(-c3ccc(Cl)cc3)c12,MKCDMADUNBIWPC-UHFFFAOYSA-N
rxn:1:43266:23547,Nc1c(-c2cn(CC#Cc3c(O)ncnc3C(F)(F)F)nn2)oc2nccc(-c3ccc(Cl)cc3)c12,RXOBVEAVMFYMHA-UHFFFAOYSA-N
rxn:1:43266:23568,Nc1c(-c2cn(CC#Cc3c(O)ncnc3C(F)(F)F)nn2)sc2c(Cl)cncc12,MAJCCNIGOHWPJB-UHFFFAOYSA-N
rxn:1:43316:23567,Nc1c(-c2cn(CC#Cc3cc(F)c([N+](=O)[O-])cc3Cl)nn2)sc2c(I)cncc12,CJEQHNNGWXDAES-UHFFFAOYSA-N
rxn:1:43318:23538,Nc1c(-c2cn(CC#Cc3cc(F)c([N+](=O)[O-])c(F)c3)nn2)oc2c(I)cncc12,WLGAFMWFQOHNJL-UHFFFAOYSA-N
rxn:1:44561:22677,Cc1nn(-c2cncc(-c3cn(CCC#Cc4cnc(N)c(C#N)c4)nn3)c2)c(Br)c1I,YGZXNGUMFMJJKX-UHFFFAOYSA-N
rxn:1:45267:28997,O=c1c2nccnc2[se]n1-c1c(F)cc(-c2cn(CCC#Cc3c(Br)cc(F)cc3Br)nn2)cc1F,MJTUDJZOLGXZHE-UHFFFAOYSA-N
rxn:1:46791:23513,Nc1c(-c2cn(-c3cccc(C(O)C(O)CS)c3)nn2)sc2ncc(-c3ccc([N+](=O)[O-])cc3)cc12,ZHFHNCIXTYMNEN-UHFFFAOYSA-N
rxn:1:48563:3973,Cc1ccc(-c2nc3scc(-c4cccs4)c3c(=O)n2Cc2cn(-c3nc4nnnn4c4sc5c(c34)CC(C)(C)N(C)C5)nn2)cc1,WSVHADBYMGBDPO-UHFFFAOYSA-N
rxn:1:49279:22681,Cc1nn(-c2cncc(-c3cn(CCC(O)C(O)c4c[nH]c5nccc(Cl)c45)nn3)c2)c(I)c1I,MBALRHNVVFRQIG-UHFFFAOYSA-N
rxn:1:50556:22679,Cc1nn(-c2cncc(-c3cn(CC4C(c5c[nH]c6ncnc(N)c56)C4(F)F)nn3)c2)c(I)c1Br,UKNSOYSJCOPNHG-UHFFFAOYSA-N
rxn:1:50556:22681,Cc1nn(-c2cncc(-c3cn(CC4C(c5c[nH]c6ncnc(N)c56)C4(F)F)nn3)c2)c(I)c1I,PGPVHWGMWQUQPT-UHFFFAOYSA-N