Molecule_ID,SMILES,InChI_Key
00286733F93ABE22_E8EFC202BE08C4A8_6041_UN,OC(=O)C1=C([NH]N=C1C2CC2)NC3=C(CC(C)(C)CC3)C#N,PATHIGKVISEGGD-UHFFFAOYSA-N
01B2F0A1A6817A88_05FCEB4A51F8237D_6035_UN,NC[C@@H]1NC[C@@H](C1)OC2=C(C=C(C=C2)Cl)C3CCCCC3,OFHMZUKWZSLYKU-HUUCEWRRSA-N
01C60EBEED890E27_22BD5E602093CCC1_7005_DP,COC1=CC(=CC2=C1[NH]C(=N2)C34CC(CN)(C3)OC45CCC5)C#N,QVOKKJKNECMAJQ-UHFFFAOYSA-N
01EFF895AEDA7105_A93548B0727E477E_6038_UN,N(CCCC#N)C([C@@H]1CCO[C@H]1C2=CC=N[N]2CCCOC)=O,PMXYYYSBPJWHFI-UKRRQHHQSA-N
0329EF30922F50E0_42E3F382C585A637_6041_UN,CC1=C(SC(=N1)C#N)NC[C@@H]2C[C@@H](CN2C3=CC=NC(=N3)N(C)C)F,QNNUXCNTBZZCML-RYUDHWBXSA-N
03E97220CEC32CF8_C7BDC779F4484FB4_6038_UN,CC1(C)CCC(=C(C1)C#N)NC(C2=CC(=NC(=N2)N(C)C)C)=O,SQJAIAPEAWHQAV-UHFFFAOYSA-N
042FBC8CF1F33919_83EEFC51BE4B1965_6035_UN,NC[C@H]1[C@H](COC1)OC2=CC(=CC(=C2)F)C3CCCNC3,OPDOTXFRXVVWGG-ZYFAKELQSA-N
0489D6F1EE5D73CA_A5287E135AF0A128_6041_UN,CN1C(=NNC1=O)SCC2=C(SN=N2)NC[C@@H]3C[C@@H](CN3C4=CC=NC(=N4)N(C)C)F,IGXVUEHFNJRXLP-QWRGUYRKSA-N
06EFB5361E18E868_7A082AAF1D2C21B8_6041_UN,COC1=NC(=C(C=N1)N[C]3(C[C]2(C[CH2]C2)C3)C#N)CC#N,CVSVPVYXUXLRBC-UHFFFAOYSA-N
07161A8D85CB96BF_2B65031496DECD2F_6035_UN,NC[C@@H]1NC[C@@H](C1)OC2=C(C=NC3=C2C=N[N]3C)C#N,QQGUVHHQAIBCME-NXEZZACHSA-N
07D557E4623F0F61_2B9146619707D9C1_6034_UN,NCC1=C2C(=CC=N1)N(C=C2)CC3=C[N](C)C(=C3)C#N,AAMHURSTHOTTHO-UHFFFAOYSA-N
083827DEC13A1487_CA80C0E4BA70C22E_6038_UN,N(CC1CN(CCC1)CC#N)C(C2=CC(=NC(=N2)N(C)C)C)=O,WOBXWEHVLQVLKB-UHFFFAOYSA-N
099658C6DD110128_41B0EAA55B872E7B_7022_UN,CN(C)C1=NC=C(C=N1)NC[C@@H]2C[C@@H](CN2C3=CC=NC(=N3)N(C)C)F,AQTXWHRUVKZRHS-JSGCOSHPSA-N
0A738C70783D1B68_484789545EC03E81_7019_UN,F[S](=O)(=O)OC1=CC=C(C=C1)C=CC3=NC2=C(O)C=CC=C2C=C3,AVBGGPKQZAGXNR-UHFFFAOYSA-N
0A7AB38099D5AC2A_302DAA6A1A24EB5B_6041_UN,C[Si](C)(C)C1=C(N=C(C(=C1)C(=O)O)NC[C@@H]2C[C@@H](CN2C3=CC=NC(=N3)N(C)C)F)F,PMXCXPKCWKGDHL-STQMWFEESA-N
0B138B1221CC8C20_1158C2A2D84F0EFF_6041_UN,CC(=O)C1=CC(=NO1)NC[C@@H]2C[C@@H](CN2C3=CC=NC(=N3)N(C)C)F,ACMWEWFYXHDMAJ-RYUDHWBXSA-N
0D25A8B1F1BDA5C4_97236B10D8F8CE0D_6004_UN,O=[N](=O)C1=C(C=CC(=C1)C2=C(C=CC3=C2OCO3)F)S,UXHYYLFHBISMNC-UHFFFAOYSA-N
0F4341A236FA1658_8ABF31E7E726F1E2_6041_UN,CN(C)C1=NC=NC(=C1)NC2=C(CC(C)(C)CC2)C#N,VYOBQESPABTBDV-UHFFFAOYSA-N
1006ECFCAEF587F8_285841F6D60E3AE1_6041_UN,CC1=CC(=C(C#N)S1)NC[C@@H]2C[C@@H](CN2C3=CC=NC(=N3)N(C)C)F,XYXBJUDDIBMRJT-STQMWFEESA-N
12366BB479324CA7_87B73F4D03BB62E8_6004_UN,OC1=C(C=C(C=C1Cl)C2=CC3=C(C=C2)CCO3)[N](=O)=O,FOMCGXZKADKJQI-UHFFFAOYSA-N
130AF3514E3949D6_03496EB4B2D961FD_6029_UN,N(CC1=C[N](=CC=C1)=O)[S](C2=C[NH]C3=CC=CC(=C23)F)(=O)=O,INVZDBZSJODEHW-UHFFFAOYSA-N
1557DD4698AA7A0F_3A9AC32AD8316DEE_6038_UN,N(CC1=CSC(=N1)N)C([C@@H]2CCO[C@H]2C3=CC=N[N]3CCCOC)=O,CBKCRSZRLYGPIK-TZMCWYRMSA-N
167E535C099A1230_881556BE10FBE659_6041_UN,C[N]1C=NC(=C1NC[C@@H]2C[C@@H](CN2C3=CC=NC(=N3)N(C)C)F)C#N,PQWDWLPVIAIHAV-RYUDHWBXSA-N
16B504533ECF9A15_88B51A8C3891ACAB_6034_UN,NC1=NC(=C(C#N)N1C[C@@H]2CNC[C@H]2C3=CN=C[N]3C)C#N,PAGVXLQSRHUFGJ-VHSXEESVSA-N
1AC1542FF1DCBDCA_6E83754EC49F8535_6041_UN,O=[N](=O)C1=CC2=C(C=C1)N=CN=C2NC4[C@@H]3C[C@@H]3[C@H]5C[C@@H]45,JIGKJZCRSVWJAX-GWOFURMSSA-N
1B5771C6F8FD7590_F35C70EB88B8CE84_6004_UN,O=[N](=O)C1=C(C=CC(=C1)C2=C(C3=C(C=C2)OCO3)F)S,NIASVBDRVDUGLC-UHFFFAOYSA-N
1BA7DCFFCBCDE95D_B776FBB87AEC4A1F_6041_UN,O=[N](=O)C1=C(C=CC(=C1)NC2=C3C(=CC=C2)OCCO3)S,YPDVDCGKZPLSQS-UHFFFAOYSA-N
1D4BD6241CFF569F_A6B5E698C8C69241_7009_UN,CC1(CCC1)[S](=O)(=O)NC([C@H]2C[C@@H](C)CC(C2)(C)C)=O,XTWGIVTVYRBKKN-NEPJUHHUSA-N
1DDFAF3AF85CDCA2_C8F22C9C35EC76F2_6041_UN,CC1(C)CCC2=C1N=NC(=C2)NC3=C(C)C=C(C(=C3)C#N)[N](=O)=O,SYPUGZRFRZRKOT-UHFFFAOYSA-N
1EE483AB6E87E359_3A111E1F3D7CDDA5_6038_DP,N(CC1C[S](C1)(=O)=O)C([C@H]2C[C@H](CCN2)C(C)(C)C)=O,IZSQJPKCLPISSJ-NWDGAFQWSA-N
1F6CC1A6F8147264_3F29AA8A20FBD182_6041_UN,FC1=C(C=C(N=C1)CC#N)NCCC2=CSC(=N2)N(C)C,VPGCEOXENORWLW-UHFFFAOYSA-N
1FBB093DC153C13C_6BE53336EA368DA5_6034_UN,NCC1=CC=CC(=O)N1CC2NCCC3=C2C=C(C=C3)Br,LPOKEUBXOCQBQP-UHFFFAOYSA-N
1FCAB99E45108AFA_114DE4AEE706802E_7019_UN,O=[N](=O)C1=C(C=CC(=C1)C=CC3=CC(=C2C=CSC2=C3)O)Cl,JSWVHGLMRDCYMW-UHFFFAOYSA-N
2006C9F7ECE6468D_68B927EE0DF78917_6039_DP,N2CCCC(=C(F)COCC1=NC(=CC(=N1)N(C)C)C)C2,HVHIFKAQSSUQAY-UHFFFAOYSA-N
217F3630D4866751_39D857BAC1AF1DAE_6038_UN,N(CC1(CCCC1)C#N)C(C2=CC(=NC(=N2)N(C)C)C)=O,WZDIBDBWARHYBA-UHFFFAOYSA-N
21F8CBFAD0C6F279_B91527052F97059F_6038_UN,CC[N]1N=CC(=C1)O[C@H]2[C@H](COC2)NC(C3=CN=C(N(C)C)O3)=O,MDOGZNOXHCIFDG-WCQYABFASA-N
235DBB5A1BF7F195_DE8CB04DBCC037DA_6041_UN,CC#CC[N]1C(=NC2=C1C(NC(N2C)=O)=O)NC3(CCC3)C=C,TULDNPWFKWNFFY-UHFFFAOYSA-N
23717F3D3ED2EEDC_B3B967CE334348C4_6039_UN,NC(=O)N1CCC[C@H]1COCC2=NC(=N)NC(=N2)N(C)C,YXJQZUVFEDSHJA-QMMMGPOBSA-N
23DD4170617DEC1F_6AD0D50BD0C8CEC8_6039_UN,O([C@H]1C[C@H](C1)C2=CC(=CC(=C2)F)F)CC3=NC(=N)NC(=N3)N(C)C,YIEODPISIVOVGZ-GSJFWJNXSA-N
2499585D6C60C78C_A7B16239A300009A_6041_UN,O=[N](=O)C1=C(C=CC(=C1)NC2=C3C(=CC=C2)OCO3)S,ISPYRCJNVAKSGS-UHFFFAOYSA-N
249C18E67B80D2D6_A0134497EBE0605E_6004_UN,O=[N](=O)C1=C(C=CC=C1C2=CC3=C(C=C2)C=C(O)C=C3)[S](=O)(=O)Cl,MURDODUIOPABAR-UHFFFAOYSA-N
24AB68DC90AE82A9_C0353DAA96921C90_6005_UN,F[S](=O)(=O)C1=C(C=CC(=C1)C2=CC3=C(C=C2)C=C(O)C=C3)Cl,JYIMYDLJDYQSQC-UHFFFAOYSA-N
24D6C7EE350D4447_14960C7102C7CAFC_7019_DP,NC(C)(C)C1=NOC(=N1)C=CC2=CC(=C(OC)C=C2F)OC,XRFMKXPEVFJCEA-UHFFFAOYSA-N
25077DB9D6575056_F2E6B9E886907770_6034_UN,NCCC1=CC2=C(C=C1)N(C=C2)CC3NCCN(C)C3,KIBBORYPOMIVSK-UHFFFAOYSA-N
279A32B7A98F9AB4_DEF9A07372DBDAC0_6041_UN,CC1=CC(=CC(=C1)NC2=CC3=C(C=C2)OCCC3=O)[N](=O)=O,YQQUETSNDXBUEL-UHFFFAOYSA-N
27A0E642F73D0034_572424F747FF32CA_6004_DP,NCC[N]1C=C(N=N1)C2=CC(=C(C=C2C3CC3)Cl)OC,MXVHBAURTCDXLE-UHFFFAOYSA-N
285D2CFC3CCFA063_55A26B7FCBEEB76A_6031_DP,NCC1=CC(=C2CCCC[N]12)C(=O)OCCCN(CCN(C)C)C,DJRVMFXHIKEXNA-UHFFFAOYSA-N
288EFD1F5032CC1B_46EBB3CA6CBADBDD_6034_UN,NC(=N)NCCC1=CN(C=N1)CC2CC(OC)(C2)OC,GUMAGPOBUYVLRX-UHFFFAOYSA-N
2A140AE6594A2A47_D1EEB5722F41A23D_2267_UN,NCCC1(N=N1)CCC#CC2=C[NH]C3=C2C=NC(=N3)C(OC)=O,WVLXMFKGXCURNF-UHFFFAOYSA-N
2BB4BDDE64E9101B_124C65ABDEAF83C2_6038_UN,N(C1C[S](CCC1)(=O)=O)C(C34CC2(CC(CC(C)(C2)C3)(C)C4)C)=O,JKSQMQSXDBEMRF-UHFFFAOYSA-N
2C0A432B6CEC8867_3612D4771A8EB9D3_6038_UN,N(CC[N]1C2=C(N=C1)C(=NC=N2)N)C([C@@H]3CCO[C@H]3C4=CC=N[N]4C)=O,PRTQBOJQIJMNOK-ZWNOBZJWSA-N
2CADE09473357F3D_1FDEB811E202BF4D_6041_UN,CC1=N[N](C)C(=C1C#N)NC[C@@H]2C[C@@H](CN2C3=CC=NC(=N3)N(C)C)F,FJABFFXRXAMDCX-STQMWFEESA-N
2CADE09473357F3D_AB59CE6DE2F3DEDA_6041_UN,CC1=N[N](C)C(=C1C#N)NC[C@@H]2C[C@@H](CN2C3=CC=NC(=N3)N(C)C)F,FJABFFXRXAMDCX-STQMWFEESA-N
2DD4E0969F2B9AF8_89B77EBEF6FEE26A_7019_UN,CCC2=C(C=C1OC(C=C(C1=C2)C=CC3=C(O)C4=C(C=C3)OCO4)=O)O,AGVUTHDLOFDIQQ-UHFFFAOYSA-N
2F2B1D2908FB90FB_DA7D55859165DB96_6029_UN,N(C1=C(C2=C(C=C1)C=CC=C2)O)[S](C4=CC=C3C=CC=CC3=C4O)(=O)=O,UPDGEDCBVXHRPF-UHFFFAOYSA-N
2F3479BB30004F14_CC4B8FB7D09F16DF_6029_UN,N(CC1=CC2=C(C=C1)C=CC=C2)[S](C4=C(O)C=C3C=CC=CC3=C4)(=O)=O,KCUOLZPGZUSSIE-UHFFFAOYSA-N
30B810FEB618D4A3_FABFA4A2506A0CF8_6038_UN,N(C1=C(CCCC1)C#N)C(C3=CC2=C(N(C)C)N=CN=C2[N]3C)=O,TWTQXSPESBHPDF-UHFFFAOYSA-N
31D8922A108E67B2_621A29E14C2E7DAE_6029_UN,N(C1=C(C2=C(C=C1)C=CC=C2)O)[S](C4=CC3=C(O)C=CC=C3C=C4)(=O)=O,FVZUOVVACQYEQG-UHFFFAOYSA-N
32F9C87C139C4388_DDAE056E09CC3BA5_6029_UN,OC1=CC2=C(C=C1)C=C[N]2[S](C4=CC=C(C3=C(F)C=CC=C3)C=C4)(=O)=O,MLPPFYSVNVKBAX-UHFFFAOYSA-N
34C791A742E96E4E_C2780E575FD87089_6035_UN,CN(C)[C@@H]1C[C@@H](C1)OC2=CC(=NC3=C2C(=N[N]3C)C)Cl,RLFNPSFPZMWWIP-AOOOYVTPSA-N
34CC424C37647964_5E4C22CE4052848F_6041_UN,CC1=C(C2=C(C=C1)OCCC2=O)NC[C@@H]3C[C@@H](CN3C4=CC=NC(=N4)N(C)C)F,VLXSEYOZBGYMCC-GJZGRUSLSA-N
34E40DA859A1D444_AB599D5801EADCAA_6041_UN,CC1=C(C(=C(S1)C)C#N)NC[C@@H]2C[C@@H](CN2C3=CC=NC(=N3)N(C)C)F,YJFVVIWVCRIKGH-KBPBESRZSA-N
373BA90D83C13D54_A7C4B96E21A71A75_6041_UN,OC(=O)[C@@H]1C[C@H]1C2=CC=C(S2)NC[C@@H]3C[C@@H](CN3C4=CC=NC(=N4)N(C)C)F,BAGVJWTYDWMWEY-IGQOVBAYSA-N
377E9A549A4051CB_43BFEE7037610168_6041_UN,CC#CC[N]1C(=NC2=C1C(NC(N2C)=O)=O)NC3(CCCC3)C=C,WWZCODGGTRNBNV-UHFFFAOYSA-N
37D09850481C85D2_863072552D908F64_6029_UN,N(C1=C(C=CC=C1O)O)[S](C4=C2C=CC=CC2=C3C=CC=CC3=C4)(=O)=O,XRIFSHPBHXBESY-UHFFFAOYSA-N
39D322054338EB1E_76022CC1449FC002_6029_UN,N(C2=C1C=C(C=CC1=CC=C2)O)[S](C4=C(O)C=C3C=CC=CC3=C4)(=O)=O,SRGIFHDUWVOUIA-UHFFFAOYSA-N
3AB26F0A9816E616_B45FF3B391F6F9FF_6029_UN,N(C2=C(C=C1CSCC1S2)C#N)[S](C3=CC4=C(C=C3)[NH]N=C4I)(=O)=O,AJRBJVHVIUKMSA-UHFFFAOYSA-N
3C0C7458A202300D_4C8BF56C206A39E6_6035_UN,O([C@H]1CC[C@H](CI)CC1)C2=C(C=C(CCC)C=C2OC)OC,CSTRPVWXULFWJG-CTYIDZIISA-N
3C2861C568FCB181_622E6C569F982C50_6005_UN,O=[N](=O)C1=C(C=CC(=C1)C2=CC3=C(C=C2)C=CC(=C3)O)F,YIHXQTPGRISCCJ-UHFFFAOYSA-N
3C2861C568FCB181_667AE755DB8D9FC2_6004_UN,O=[N](=O)C1=C(C=CC(=C1)C2=CC3=C(C=C2)C=CC(=C3)O)F,YIHXQTPGRISCCJ-UHFFFAOYSA-N
3F8D93154B21C762_DD61A8865E1F78D3_6041_DP,CN(C)C1=NN=C(C=C1)NC24CC(OC23CNC3)(C)C4,JWZXSYPPINKYEB-UHFFFAOYSA-N
40219FE9D1DA8F0F_BE7FC4BEB1F31CE2_6041_DP,SC1=C(C(=CC=C1)NC24CC(OC23CCNCC3)(C)C4)C#N,CBIBRXRMPWGIGL-UHFFFAOYSA-N
410118E6D07B1C13_7E6FD443743A9126_6041_UN,FC2=C(C(=C1NC(NC(C1=C2)=O)=O)F)NC3=C(CCC3)C#N,HCPLMUOEIWVAEH-UHFFFAOYSA-N
44DDD08F8BB918BD_42C022C0F2A28979_7019_UN,O=[N](=O)C1=C(C(=CC=C1)C=CC3=CC(=C2C=CSC2=C3)O)F,KILLBVHFZYPXQQ-UHFFFAOYSA-N
46AA73E9861AFF95_E90A488DACED808A_6041_UN,CN1C(=O)CC2=C1N=CC(=C2)NC[C@@H]3C[C@@H](CN3C4=CC=NC(=N4)N(C)C)F,DLKGBEKIMOIXPE-ZFWWWQNUSA-N
470BD8F3D972E70C_D3D300D9F1574109_6041_UN,FC2=C(C(=C1NC(NC(C1=C2)=O)=O)F)NC3=C(CC(C)(C)CC3)C#N,RJPPDEIAYZRLFV-UHFFFAOYSA-N
49996D756AAD679A_1770C63DBCE0C0A6_6041_UN,O=[N](=O)C1=C(C=CC(=C1)N[C@H]2[C@@H](C2)C3=CC4=C(C=C3)OCCO4)C#N,ZNMZOIQMDGTYEF-LSDHHAIUSA-N
49996D756AAD679A_F728606371C853C1_6041_UN,O=[N](=O)C1=C(C=CC(=C1)N[C@H]2[C@@H](C2)C3=CC4=C(C=C3)OCCO4)C#N,ZNMZOIQMDGTYEF-LSDHHAIUSA-N
4D1CA83687593CB4_D8537EA9874020C5_6034_UN,CN(C)C2=C1N=CN(C1=NC(=N2)N)CC34CC(C)(C3)CO4,IBMBLZFOQMQWGP-UHFFFAOYSA-N
4EE4C167273E7733_6219989E4E1714B2_6041_UN,CN(C)C(=O)C1=NC(=CN=C1)NC2=C(CC(C)(C)CC2)C#N,YHFWTPVDWBBCPI-UHFFFAOYSA-N
4F394E08FFCCD509_BE8E84EB9AD0FD50_6041_DP,CN(CC1CNC1)C2=NC(=CN=C2)NC3=C(CCCC3)C#N,GTMLDYUXVCMAMS-UHFFFAOYSA-N
5107811D438C671F_09B7605F8F32B305_6038_UN,N(CC1=C(N=CN=C1)N)C([C@@H]2CCO[C@H]2C3=CC=N[N]3CCCOC)=O,BSYJINNQZUUJJU-UKRRQHHQSA-N
5337886FDE53D315_8419A21B77D7FBE8_6038_UN,N(C1=C(CCC1)C#N)C(C2=CC=N[N]2CCN(C)C)=O,FSSSIPSOPWGEEL-UHFFFAOYSA-N
53F289DD47377901_6588EC0E693EB4E6_6041_DP,SC1=C(C(=CC=C1)NC24CC(OC23CNC3)(C)C4)C#N,FDIWESVOMDMNON-UHFFFAOYSA-N
54948F2E0D37FE61_FC0F7A737CAB7A24_7022_UN,CC1=CC(=CC(=C1)NC2=CC3=C(C=C2)CCOC3=O)[N](=O)=O,ZWHYHEYEUNKZJZ-UHFFFAOYSA-N
570E8E18519984F4_B388E348BE33F34A_6041_UN,CN(C)C1=NC(=NC(=C1)C)NC[C@@H]2C[C@@H](CN2C3=CC=NC(=N3)N(C)C)F,RRJSYRYVTNPAJD-KBPBESRZSA-N
5816735B505556CF_AEDC3611890C2003_6038_UN,N(C1=C(CCC1)C#N)C(C2=N[N](C(=C2)C)C(C)(C)C)=O,IYTRAGNHWAGMTG-UHFFFAOYSA-N
595A045C4B5FB244_4C3AE8C6B5956A50_6041_UN,C[N]1C(=CC2=C1C(N(CC2)COCC[Si](C)(C)C)=O)NC[C]3(C[C](C3)=[CH2])C(=O)O,XPOGWYPPZKSSOR-UHFFFAOYSA-N
5A8C42672B71DADD_A7822EC7C729D1F3_6038_UN,N(C1=C(CCCC1)C#N)C(C2=CC(=NC(=N2)N(C)C)C)=O,FUPCBVKZPKSTNR-UHFFFAOYSA-N
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