Molecule_ID,SMILES,InChI_Key
001728962E31F8F0_AB1856FC59456E0A_6038_UN,N(CCCCCC1=N[NH]C(=C1C#N)N)C(=O)C3CC[N]2N=CC=C2C3,RKRMBNCMIFRANC-UHFFFAOYSA-N
009376EF9D4491D7_421E3E7DF4788DEB_6041_UN,O=[N](=O)C2=C1N=CC=CC1=CC(=C2)N[C@H]3[C@@H](C3)C4=CC(=CC=C4)F,GJGMLOLJWLHKGO-JKSUJKDBSA-N
00B54259A6AFC458_CA3D2E6F5737F527_6035_UN,NC[C@@]12[C@@H](CNC1)CCC2OC3=C(C=C(CCC)C=C3OC)OC,FNGMJPDNYIOVQS-UKFYSOHNSA-N
02CEAE869B203327_C7964A8F424E18ED_6038_DP,OC(=O)C(NC([C@H]1CN[C@@H](CC1)C2CCC2)=O)CCC#N,JLXJROZPDZZQFU-OJRHAOMCSA-N
02ED83C9AC926A0C_F365F4A31F65E1AD_6035_UN,O(CC3CN1CC2CC1(C2)CO3)C4=NN=C([N]4CCCOC)S,RLBYBKFIOIFVCR-UHFFFAOYSA-N
0346D033FEECCA04_249B7F590CFB71EB_6035_UN,O(CC3CN1CC2CC1(C2)CO3)C4=C(C=C(OC)C=C4C)Cl,QCFUSFNUSMPINX-UHFFFAOYSA-N
034E1E16ECCCDA88_05258D38724BDC1D_6041_UN,O=[N](=O)C2=C1OCCC1=CC(=C2)N[C@H]4C3=CC=CC(=C3CC4)F,PDAQPOUKOGTHCZ-OAHLLOKOSA-N
04253A91495DE415_CE2106CFEBE0304C_6034_UN,OC1=C(C4=C(C(N1CC2(F)CNCC23CCC3)=O)CCC4)C#N,YSCYLBWIOYTGKD-UHFFFAOYSA-N
0491E1094D584F9D_F2A728A9009AC12C_6034_UN,NCCN1C(N(C(C(=C1)C#N)=O)CC2=N[NH]C3=C2CNCC3)=O,MYQPDEJFJUCPNJ-UHFFFAOYSA-N
0526DB05B2E603D2_8E8504F196ED6229_6041_UN,OC(=O)C1CCC2=C1C=CC(=C2)N[C@@H]3CC[C@H](CC3)C#N,CMRPJGKDMPEHBF-JFXSFNOOSA-N
059FC82131D18510_8A79353496569C4B_6038_UN,N(CCCC1=N[NH]C(=C1C#N)N)C(=O)[C@@H]2CCC[C@H]2C3CC3,URNFGKQECAOZHX-NWDGAFQWSA-N
07C11ADDA1B264C1_C30173270457F74B_6038_UN,COC[C@H](OC(C2=C[N]1C(C)CCCC1=N2)=O)CN=[N]#N,VBUJQGFKJSCLIS-QVDQXJPCSA-N
0898D2DF68F61779_CD05DCD7D19BC4D6_6038_UN,N(C1=CC(=CC=C1)N2C=NNC2=O)C(=O)[CH]4C[C]3(C[CH](C3)C#N)C4,CYAXSLLHLIPXAY-UHFFFAOYSA-N
097484F55D214562_EC8D1AE1F6B83429_6004_UN,O=[N](=O)C2=CC(=C1NCCC1=C2)C3=CC(=CC=C3)C4=CC=CC=C4,VTYKZGLPTPUDHA-UHFFFAOYSA-N
0B77AAA71D56A9E7_8414AF6DB71F177D_6038_UN,N(C1=C(CCC1)C#N)C(=O)C2=C(C=CC(=C2)N3CCOC3=O)F,YFTWBMGCDKFMLZ-UHFFFAOYSA-N
0DDF482F6BCEE0C3_54359CA13BE0CE00_6035_UN,NCC1(C2CCC(C1)CC2)OC3=NC=NC4=C3[N](C)N=C4Br,GTHCQAUTKGJFLW-UHFFFAOYSA-N
0E09EFBFCC0C3034_3EDCCE62EA3F6521_6041_UN,CC#CC[N]1C(=NC2=C1C(NC(N2C)=O)=O)NCC5CN3CC4CC3(C4)CO5,DMGYMZQCOILEGN-UHFFFAOYSA-N
0E7E7F05A1488512_C856E3C9E31BDBD6_6035_UN,NCC23CC(COC1=C(C=NC(=N1)OC)F)(CO2)CCC3,KHYFUJVZLJUVKP-UHFFFAOYSA-N
0F1BD1C66F22CFA7_1E1DEFC3CCA5767A_6035_UN,NC[C@@]12[C@@H](CNC1)CCC2OC3=C(C(=N[NH]3)C(OC)=O)Br,RCORSOPIWCRJGY-MDHJQAAASA-N
0F5A49F01BB411FD_C39FB2C514749699_6038_UN,O(C[C@H]1CC[C@H](CC1)C#N)C(=O)C34CC2CC(F)(CC(F)(C2)C3)C4,ZJVHVQQEYSKXHG-IWMMJCBQSA-N
0FEAF05EAFFF0680_AB5B1C4752F4E3B4_6035_UN,O([C@@H]1CCNC[C@H]1C2CCCC2)C3=NC(=C(C=C3C#N)Br)C,FEXYWXSJSPJUJO-GOEBONIOSA-N
105DAB781172F5A2_045B0C23F3FC8CBB_6035_UN,NCC1(C2CCN(C1)CC2)OC3=NC(=NC(=C3N)N)S,VQNFEMWTDNNRCE-UHFFFAOYSA-N
116206A760D89EB6_D0A34F166DCB6D9C_6035_UN,O([C@@H]1CCCC[C@H]1C#N)C2=C(C=CC=C2Cl)N3CCNCC3,YVNJNPRGVLMKIV-XJKSGUPXSA-N
143A216ED79D1504_22699D35B5EBAF35_6041_UN,C[N]1C(=NC2=C1C(NC(N2C)=O)=O)NC[C@@H]3C[C@@H](CN3CC4=CSC(=N4)C)F,SEZMIPFPNSNLKK-JQWIXIFHSA-N
145FBDAF903B2DC7_54F6072C69F2E00A_6041_UN,O=[N](=O)C2=C1OCCC1=CC(=C2)NC3C4=C(SCC3)C=CC(=C4)F,HFCPVXHSVUMNLX-UHFFFAOYSA-N
15AF067AD55CAFBE_B220A4F72E415752_6038_UN,N(CCCCCC1=N[NH]C(=C1C#N)N)C(=O)C3C[N]2C=CN=C2C3,VVVPUZFFTXAMNJ-UHFFFAOYSA-N
15C92C254E4905A8_73D9B540F735F822_7019_UN,O=[N](=O)C1=C(C=CC(=C1)C=CC3=CC2=C(C=CS2)[NH]3)Cl,BSFSVYYRCDKBQR-UHFFFAOYSA-N
16A1D7C529039214_9C34224072C138CA_6034_UN,CC2=C1N(C3=C(C(C1=CC(=C2)Br)=O)CCC3)CC4(C5(C4)CCNCC5)C#N,XYEIMAUFRYZXLA-UHFFFAOYSA-N
1999DCA4385C7489_EB6A4F143B060D9E_6031_UN,COC(=O)C13CC(C1)(C(=O)OC[C@H]2CC[C@@H](CC2)C#C)C3,NAQOBWPRYJPZRC-STZBCSTISA-N
19A5ED8480430F4B_B89B18523E371B69_6038_DP,CC[C@H](NC([C@@H]1[C@H]2CN[C@@H]12)=O)C(=O)OC3CCCCC3,DXIXCLACOXOCGG-YVECIDJPSA-N
1A959CD7F81A2039_F4F1F5BE928A48A9_6035_UN,CCCCC2CCC(COC1=CC=CC(=C1C=NO)Br)CC2,XXRBGQNCOVQEAJ-UHFFFAOYSA-N
1B9F6C7F742F33F3_F43CF42E21EA394E_6034_DP,N1CC(C1)N2C=C(C#N)C(=O)N(C2=O)C[C@H]3NC[C@H](C)CC3,CWCTUPKUHVODPJ-PWSUYJOCSA-N
1F824425093C978A_BB2AB14A10D84F5F_6035_UN,CC4=NC1=C(CCC(C1)OC2=NC(=NC(=N2)C3CC3)N)[NH]4,QZJAFQGMHPYVBF-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
1FD885E675E1F068_B178C3087024D9B3_6034_DP,N1CC(C1)N2C=C(C#N)C(=O)N(C2=O)C[C@H]4[C@H]3CNC[C@H]3OC4,UIFXXPGPIRSVKK-RAIGVLPGSA-N
214119B42ABFBB68_0178BD23C73E7B78_6035_UN,NCC1(CCC(CC1)C(F)F)OCCOC2=NC(=NC(=C2)Cl)COC,ZKZDBENAJPOBPG-UHFFFAOYSA-N
22D0F332F37D33CC_44C904BB1A08CAA0_6034_UN,OC1=C(C3=C(C(N1C[C@@H]2CNC[C@@H](C)O2)=O)CCCC3)C#N,SPDGQPSOGZDSRO-MNOVXSKESA-N
233A1380E80F5BCF_C06ABCA0270E9637_6031_UN,O(C(=O)[CH]2C[C]1(C[CH](C1)C#N)C2)CC3=N[N](C(=C3)OC)C,KRTRIARUWNOXSK-UHFFFAOYSA-N
25801CE1D7AFBFF6_7947E8E3916E7151_6038_UN,N(CCCC1=N[NH]C(=C1C#N)N)C(=O)C[C@@H]2C[C@H]2C3CC3,AQCJYXNFCRPDEJ-QWRGUYRKSA-N
2691B376EB36F8A1_B785E0362F829862_6041_UN,O=[N](=O)C2=C1OCCC1=CC(=C2)N[C@@H]4C3=CC=CC(=C3CC4)F,PDAQPOUKOGTHCZ-HNNXBMFYSA-N
27EAF02BDB16F9F1_2E0FC56A9E63E9E0_6034_DP,N1CC(C1)N2C=C(C#N)C(=O)N(C2=O)C[C@H]3C[C@@H](C)NCC3,OOINZGRNAFBPBD-GHMZBOCLSA-N
27EAF02BDB16F9F1_BCBCE153DE3CB4BB_6034_DP,N1CC(C1)N2C=C(C#N)C(=O)N(C2=O)C[C@H]3C[C@@H](C)NCC3,OOINZGRNAFBPBD-GHMZBOCLSA-N
2B96C33AD6A1CDC2_FD0280843CE38547_6034_DP,N1CC(C1)N2C=C(C#N)C(=O)N(C2=O)C[C@H]4[C@H]3CNC[C@H]3C4,KUSJUNVYOQMPTM-NRUUGDAUSA-N
2BD094B0FB08A65C_74D63D5199EA7009_6035_UN,COC(=O)[C@H]1C[C@@H]([C@@H](C1)OC2=CC(=NC(=N2)CCl)CC)CN,CVPBZDIAZGDOPI-HOSYDEDBSA-N
2C9E3F2D6B87D89F_21712B40DCB5E14F_6031_UN,O(C(=O)[C@H]2[C@H]1CCC[C@H]1CN2)CCNCCOCCOC,UMIDNMBUANXBCG-MELADBBJSA-N
2D16ED5C12033100_BECFE14F3F35C8F4_6039_UN,O([C@@H]1CCCC[C@H]1O[C@@H]2CCCC[C@H]2F)CC3=CN=C(OC)N=C3,HGSDOSKFRMSRBV-QBPKDAKJSA-N
2F3A723B77CD9B71_D1E2BB1B4CAE4E7B_6038_UN,CN(C)C1=NC(=CC=N1)N2C[C@@H](F)C[C@H]2CNC(=O)CCCCCF,CFPONAZNXIKFIZ-KBPBESRZSA-N
2F6E566911696E90_6FCD426F8A7A7908_6038_UN,N(C1=CC2=C(C=C1)NNC2=O)C(=O)[CH]4C[C]3(C[CH](C3)C#N)C4,LNZJFEGCCXSBIU-UHFFFAOYSA-N
30EA5075F2B942B5_665FDF11A113FF24_6034_DP,N1CC(C1)N2C=C(C#N)C(=O)N(C2=O)C[C@@H]3CNC[C@H]3C,VKCXIHOXVPULAX-KOLCDFICSA-N
32D7A5028C021ACA_679D6DA2D306A701_6038_UN,O([C@@H]1CCCC[C@H]1O[C@@H]2CCCC[C@H]2F)C(=O)C4C3CC5CC(C3)CC4C5,KUBAETSCYQZTPU-SFNXTJTQSA-N
34C71EAA2705631F_298D1702A4340C86_6038_UN,N(CCCC1=N[NH]C(=C1C#N)N)C(=O)C[CH]3C[C]2(C[CH2]C2)C3,JDDSXBQFBKQOMS-UHFFFAOYSA-N
35117A15291A3262_44CD1DE68D2F430C_6035_UN,NC1CC2(CCCC(C1)C2)OC3=NC(=NC(=N3)NC)C,CZFCPWIJMWTLCX-UHFFFAOYSA-N
35DF21A5AC57C4CF_C0E310B33F0132F1_6035_UN,O(C[CH]1C[C]2(C1)C[C](F)(F)C2)C3=C(OC)C=C(C=C3OC)C,SEEIMFPPSBHKAV-UHFFFAOYSA-N
376308F3E3DC9454_B3C42B363147624D_6004_UN,O=[N](=O)C1=C(C(=CC(=C1)C3=C2OCCC2=CC=C3)F)C#N,JAQUTVLLXSGSPE-UHFFFAOYSA-N
3A6F36BF9961E662_0182D41E8FB743D7_6035_UN,O([C@H]1[C@@H](CNC1)CC#N)C2=C(C=NC3=C2C=N[N]3C)C#N,PZYFKQKCCGJVIR-BXKDBHETSA-N
3DE27EF990AE9D59_10198F3BB0313045_2238_DP,N14CC2CC1CC3=C([NH]N=C23)C45C(N(CCN=[N]#N)C6=C5C=CC=C6)=O,NXUJKYAWZQEDRX-UHFFFAOYSA-N
3E42017360FCADB0_4F9BB8D65F1BCDAC_6038_UN,CC[C@H](NC(C1=CCCC1(C)C)=O)C(=O)OC2CCCCC2,CWEYFORHRMCPBX-HNNXBMFYSA-N
3E9E43763C2DB0B1_C63C20F3A60E8E1C_6034_UN,O=C1N(C(=NC2=C1CCC2)C3=CN=CC=C3)C[C@H](N)C4=CC=C(C=C4)Cl,ZVBJKLASVWMBLY-KRWDZBQOSA-N
3F906C8DCA64BACA_852AF78CE7409507_6041_UN,O=[N](=O)C2=C1N=CC=CC1=CC(=C2)NCC=CC3=CC=C(C=C3)F,OZBCAXMSMNPMNL-UHFFFAOYSA-N
419A97EB9E0D91C7_5AD70EFA653E8EEB_6038_UN,COC(=O)C[C@@H]1CC[C@H](CC1)CNC(=O)[C@]23C[C@H]2[C@H](F)C3,YZOKRIORJYEHLY-BLXSCJOCSA-N
42B28329136571F5_27D16A5293CAD1CE_6038_DP,CC[C@H](NC([C@H]1CN[C@@H](CC1)C2CCC2)=O)C(=O)OC,DILFGHJYTLISGN-AGIUHOORSA-N
461C36BCEE66EBDF_1C0C0257ED975382_6041_UN,O=[N](=O)C1=CC2=C(C=C1)[NH]C=C2NCC3=CC(=NO3)C4=CC=CC=C4,AALSGPFDLMGWMN-UHFFFAOYSA-N
471ED9B7E7D81CFA_DC0C78D347B26C60_6035_UN,NCC23CCC(COC1=C(C=NC(=N1)OC)F)(CC2)OC3,LUZZRUGAGZLKMN-UHFFFAOYSA-N
4925916DDB011C3E_9CF19DC7EE62ECB8_6038_UN,CC[C@H](NC(C1=C(C)CC(CC1)(C)C)=O)C(=O)OC2CCCCC2,ACJQPYKZLZHXEM-KRWDZBQOSA-N
499B43EFC820BE19_E083E15A8FCAFA99_6035_UN,NCC23CCC(COC1=C(C=NC(=N1)OC)F)(CO2)C3,OOMGGWZPGDYHSE-UHFFFAOYSA-N
4ADDD910427B4479_F1D3A9267FAE8671_6041_UN,C[N]1C(=NC2=C1C=CC(=C2)NC3=CC=C(C=C3)C4=CSC5=NCCCN45)F,GPZDKWBINKXWHO-UHFFFAOYSA-N
4ADE50EBE4725F04_854F44F84371E233_6035_UN,O(CC2CC1(CC1F)C2)C3=C(OC)C=C(C=C3Br)C#N,INUZBWVJRTUYGF-UHFFFAOYSA-N
4B8ED0B557ED9333_0DED697925D9085F_6035_UN,O(CC3CN1CC2CC1(C2)CO3)C4=CC(=C(C=C4N)F)OC,HXCFBPDQFLNNSO-UHFFFAOYSA-N
4CA85C463BDEB319_FC8514857FAB1896_7009_UN,N([S](=O)(=O)C1CCCCC1=O)C(C34CC2(CC(CC(C)(C2)C3)(C)C4)C)=O,RBLFKUSDLNLPSN-UHFFFAOYSA-N
4D426ABF4EC988CE_B8B03500878F0F4D_6038_UN,COC(=O)[CH]1CC[C]2(CC1)C[CH](C2)NC(=O)C45CC3CC(F)(CC(F)(C3)C4)C5,VSRMLAOQDZBNEE-UHFFFAOYSA-N
4ED7473298430B33_D2BBA862C283AF58_6035_UN,O(CC[C@@H]1C[C@H]1C2CC2)C3=C(OC)C=C(C=C3OC)Br,GFSUKZGTUMEWFJ-YPMHNXCESA-N
51251CF73B8AEB40_C3DE64EA70115935_7005_UN,COC1=CC2=C(C(=C1)OC)[NH]C(=N2)C34CC(OC3C)(C)C4,RQPQQDDWIZLXOG-UHFFFAOYSA-N
52D610D41BCF58B7_BC61D0A426453820_7019_UN,O=[N](=O)C1=C(C=CC(=C1)C=CC3=CC(=C2N=CC=CC2=C3)C)Cl,RDPUIPCEVYKVHS-UHFFFAOYSA-N
537E92323631AFDB_845B2DAD502F6BD3_6038_UN,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1COC(C2=C(OC)C=NN=C2OC)=O,MXSVXPYVEOVMKE-RDBSUJKOSA-N
5385722A728528C8_D96926E0DA37F3F9_6035_UN,NCCC1(C2CCC(C1)C2)OC3=C(C=NC(=N3)OC)F,ZYYAYVFEJZDYNO-UHFFFAOYSA-N
54786AD0E7274547_03A568055C3F4E5A_6038_UN,O([C@@H]1CCCC[C@H]1O[C@@H]2CCCC[C@H]2F)C(C4=C(C3=C(N=C(COC)N=C3OC)S4)C)=O,FDQDUVDOVMNDJC-QBPKDAKJSA-N
54F62CF5D32D58A4_5D349BB83831C726_6038_UN,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1COC(C2=C(SN=C2OC)OC)=O,HQIBQIYMTXGOTQ-AGIUHOORSA-N
55F26EDC1EECFE44_09E400E80C903E5F_6031_UN,CON=C(C(=O)OC[CH]2C[C]1(C[CH](N)C1)C2)C3=CSC(=N3)N,VQIYKXUMWFHFMC-UHFFFAOYSA-N
5941D2653A3D0DDA_1F51F234FC847F1F_6035_UN,NC1CC2(CCCC(C1)C2)OC3=NC(=NC(=C3N)N)S,PRYRLMLYBYSYHB-UHFFFAOYSA-N
5954C4B5086F62D3_987F8553661A9E1D_6034_DP,N1CC(C1)N2C=C(C#N)C(=O)N(C2=O)C[CH]=[C]3CC[CH2]CC3,WNUNDGOBRWBKDA-UHFFFAOYSA-N
5A9E929B51007B10_AED6FCEB83901356_6034_UN,C1CCC(CC1)C3=NC2=C(CCNC2)N3CC4(F)CNCC45CCC5,WIAWTCRQIJQPND-UHFFFAOYSA-N
5B67408F8E3A6FFA_73E22241B494C7E2_7005_DP,COC1=CC2=C(C(=C1)OC)[NH]C(=N2)C34CC(OC3C)(CN)C4,KGMPHTYNHRPCRC-UHFFFAOYSA-N
5D538A2E33FDE6B3_76840D7BA7CBC76D_6035_UN,C[C@@]1([C@H]2C[C@@H](C1)[C@H](C2)N)OC3=N[NH]C(=N3)C4=NC=C(C=C4)Br,XTWBSYMBOIUPIU-HSBLTNELSA-N
5D6BAB6406D63315_CFB8085F940D9564_6035_UN,O(CC3CN1CC2CC1(C2)CO3)C4=C(OC)C=C(C=C4)C(=NO)N,VHBWMJPZAGJTLY-UHFFFAOYSA-N
5FC18C09A46C7211_52C69F45BAC95770_6034_DP,N1CC(C1)N2C=C(C#N)C(=O)N(C2=O)C[C@H]3NC[C@H](C3)Cl,UCCXSJZRCSEZAP-UWVGGRQHSA-N
6081816361FAEB49_8ACF9A57F28FE5E2_6035_UN,O(CC3CN1CC2CC1(C2)CO3)C4=C(C=C(OC)C=C4Cl)Cl,VZMHPZXIJDXZCD-UHFFFAOYSA-N
6167EFBD3DAC9958_0F3A0B3FDFD92CEA_6035_UN,CC12CC4(C)CC(N)(C1)CC(C2)(OC3=C(C=NC(=N3)OC)F)C4,WBRAEPKUORPMIC-UHFFFAOYSA-N
61E873F8F8FAC8EC_D0E506F0CB7AA2E8_6041_UN,C[N]1C(=NC(=C1C#N)N[C@H]2[C@@H](OCC2)C3=C[N](N=C3)CC4CC4)F,XJCUFUREXCITRA-OCCSQVGLSA-N
62D1EDCABDF4642E_4D04DB5F9BDE3F43_6034_UN,CC1=C(C(=C(C(N1C[C@H]2[C@@H](CNC2)C3CC3)=O)C)Br)C,MELKCACTOGUMOT-KBPBESRZSA-N
6344692C685C462D_A05F1285A504EA56_6038_DP,CCCCCC(OC([C@H]2[C@H]1CCC[C@H]1CN2)=O)C(=O)OC,WALPQUZIHDVWHT-AHIBISHASA-N
6593532EF3FBED65_AB4EE007B8718CB9_6041_UN,O=[N](=O)C1=CC2=C(C=C1)[NH]C=C2NCC3=COC(=N3)C4=CC=CC=C4,CLROJLXDOGPPAP-UHFFFAOYSA-N
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