smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(CSCC(=O)Nc1ccccc1)NNC(=O)c1ccc(Cl)cc1 3127670 PUZLERYDLOMZSF-UHFFFAOYSA-N 377.853 2.473 50 30 GEGC O=C(NCc1ccccc1)C(=O)NN=Cc1cccc(OC(=O)c2ccco2)c1 255988310 MQCOIEBNYOIEII-UHFFFAOYSA-N 391.383 2.265 50 30 GEGC CNC(=O)NNC(=O)c1onc(-c2c(Cl)cccc2Cl)c1C(=O)OC 1042784 WNNJWTIVQXGQCU-UHFFFAOYSA-N 387.179 2.009 50 30 GEGC C=CCN/C(=N\NC(=O)c1c(C)nc2cc(C)ccn12)SCC(=O)OCC 4334694 BVDRCKGXXPFYEX-UHFFFAOYSA-N 389.481 2.024 50 30 GEGC C[C@@H]1CCc2c(sc3ncn(CC(=O)N/N=C/c4cccnc4)c(=O)c23)C1 1033753 ZODDJGLPWYTZNT-JZKLSJHFSA-N 381.461 2.128 50 30 GEGC COc1ccc(OCCC(=O)NNC(=O)/C=C/c2ccc3c(c2)OCO3)cc1 4322243 YOXAUEFYJJTBCT-YCRREMRBSA-N 384.388 2.054 50 30 GEGC O=C(CSc1ccccc1[N+](=O)[O-])NNC(=S)N[C@H]1C[C@H]2C=C[C@H]1C2 100237762 KLSCHKRSFHQGGE-SRVKXCTJSA-N 378.479 2.147 50 30 GEGC NNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21 953077511 ZJLTXRWYPNRWBS-UHFFFAOYSA-N 390.351 2.269 50 30 GEGC CC(C)(C)OC(=O)N1CC[C@]2(COC[C@@H](CI)O2)C1 757137409 KNNAUPCCGSQALF-ZWNOBZJWSA-N 383.226 2.216 50 30 GEGC Cn1c(SCC(=O)NNC(=O)Nc2ccccc2)nnc1-c1ccccc1 1034212 OQXNIUSTVMHMQL-UHFFFAOYSA-N 382.449 2.427 50 30 GEGC O=C(CSc1ccccc1[N+](=O)[O-])NNC(=S)N[C@@H]1C[C@H]2C=C[C@H]1C2 100237757 KLSCHKRSFHQGGE-SDDRHHMPSA-N 378.479 2.147 50 30 GEGC CNC(=S)NNC(=O)[C@@H]1C2CCN(CC2)[C@H]1SCc1ccc(Cl)cc1 2142739 KJNVGXSFWMKJPR-HOCLYGCPSA-N 398.985 2.366 50 30 GEGC COCCOc1ccccc1NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1 4307231 UYJQKAYZXYFWEM-UHFFFAOYSA-N 390.421 2.251 50 30 GEGC C[C@H]1CCc2c(sc3ncn(CC(=O)N/N=C/c4cccnc4)c(=O)c23)C1 1033751 ZODDJGLPWYTZNT-AMLNBPPMSA-N 381.461 2.128 50 30 GEGC Cc1cc(C(=O)NNS(C)(=O)=O)nn1-c1c(Cl)cc(Cl)cc1Cl 1047481 GLIFZFDBOJWBPH-UHFFFAOYSA-N 397.671 2.335 50 30 GEGC O=C(Cn1cc(Cl)c(=O)c(Cl)c1)N/N=C/c1ccc([N+](=O)[O-])s1 1042776 NBFLYDCGEGTTET-CRKCGEKBSA-N 375.193 2.275 50 30 GEGC Cc1nn(-c2ccccc2)nc1C(=O)NNC(=O)NC(=O)c1ccccc1Cl 3078836 HRQZRRHHQZUGMB-UHFFFAOYSA-N 398.810 2.014 50 30 GEGC COc1cccc(OC)c1C(=O)NNC(=O)c1cnc(-c2cccnc2)s1 1040846 GSYBRQPDNFESPY-UHFFFAOYSA-N 384.417 2.297 50 30 GEGC O=C(NN=Cc1ccco1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 602987065 ARLYVCKEGOCWTJ-UHFFFAOYSA-N 395.868 2.484 50 30 GEGC CCOC(=O)N/N=C(\CN1C(=O)c2ccccc2C1=O)c1ccc(OC)cc1 4334843 GEACUKQFKQFVCF-HEHNFIMWSA-N 381.388 2.442 50 30 GEGC Cc1cc(C(=O)NNS(=O)(=O)c2cccc3cccnc23)nn1C(C)(C)C 1028363 AMDMVHQYPYWXGA-UHFFFAOYSA-N 387.465 2.118 50 30 GEGC O=C(COc1ccc(C2SCCS2)cc1)NNC(=O)C(Cl)Cl 3119900 HVHXXRRISLYUKZ-UHFFFAOYSA-N 381.306 2.495 50 30 GEGC O=C(Cn1nnc(N2CCCCC2)n1)N/N=C/c1ccc(Cl)cc1Cl 1044478 XDJNSUOSPHDSJE-GIJQJNRQSA-N 382.255 2.121 50 30 GEGC N#C/C(=C\NC1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccccn1 1039824 FJFIOKGXOOUBFO-XDJHFCHBSA-N 382.489 2.474 50 30 GEGC C=CCc1cccc(C=NNC(=O)CN2CCN(Cc3ccccc3)CC2)c1O 254835179 YQNRVGJCPCNMKT-UHFFFAOYSA-N 392.503 2.389 50 30 GEGC O=C(NNS(=O)(=O)c1ccc(F)cc1F)c1csc(-c2cccnc2)n1 1040549 UXTIROMXFSEBPH-UHFFFAOYSA-N 396.400 2.107 50 30 GEGC COC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccccc2F)sc2c1CCC2 6792869 SSZFENPTVGHNDZ-AWQFTUOYSA-N 389.408 2.251 50 30 GEGC O=C(CCn1cccc(C(F)(F)F)c1=O)NNC(=O)c1cccc(Cl)c1 1035872 HOAXXQUPEUUFJD-UHFFFAOYSA-N 387.745 2.372 50 30 GEGC Nc1ccc([N+](=O)[O-])cc1C(=O)NNC(=O)c1cccnc1Oc1ccccc1 4299925 FFAMQSWFRKKGTN-UHFFFAOYSA-N 393.359 2.439 50 30 GEGC CCc1c(C(=O)NNC(=O)[C@@H](O)c2cc(F)cc(F)c2)ccc(OC)c1C 168739334 JTTVWCHWXMNGCU-KRWDZBQOSA-N 378.375 2.339 50 30 GEGC CC(C)(C)OC(=O)N[C@@H](Cc1ccc(NC(=O)CCl)cc1)C(=O)OCC#N 2265385575 MXVUYPMSQQDLFZ-AWEZNQCLSA-N 395.843 2.366 50 30 GEGC CCOC(=O)C1CCN(c2ncc(C=NNC(=O)c3ccncc3)s2)CC1 254836578 KFUIHFAOGLEHPX-UHFFFAOYSA-N 387.465 2.082 50 30 GEGC CCc1c(C(=O)NNC(=O)[C@H](O)c2cc(F)cc(F)c2)ccc(OC)c1C 168739434 JTTVWCHWXMNGCU-QGZVFWFLSA-N 378.375 2.339 50 30 GEGC CC(C)(C)OC(=O)N1CC2(CC(=O)O[C@@]2(F)CI)C1 1535644790 PFANRAQQNPFEDG-LBPRGKRZSA-N 385.173 2.271 50 30 GEGC Cc1cc(-c2nc(C)c(C(=O)NNS(=O)(=O)c3ccccc3)s2)no1 2142049 ZLFKIGGTYQANHG-UHFFFAOYSA-N 378.435 2.038 50 30 GEGC COc1ncc(C(=O)NNC(=S)Nc2ccc(C)cc2C)cc1[N+](=O)[O-] 3138694 QWONRXVUZVQJKS-UHFFFAOYSA-N 375.410 2.247 50 30 GEGC CN(C)c1ccc(C(=O)NNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 4307075 WOVQCDMTPMFVDA-UHFFFAOYSA-N 387.383 2.395 50 30 GEGC O=C(NNC(=S)NC(=O)c1ccccc1Cl)c1cccc([N+](=O)[O-])c1 3171234 JMDLZLSJUDTNQU-UHFFFAOYSA-N 378.797 2.198 50 30 GEGC CNc1ncnc(NNC(=O)Nc2ccc(OC(F)(F)F)cc2)c1[N+](=O)[O-] 12367284 XDLQUJGBFIZXBT-UHFFFAOYSA-N 387.278 2.474 50 30 GEGC O=C(NNC(=O)C(Cl)Cl)c1cnn(-c2ccccc2)c1C(F)(F)F 1027015 SFMFBLOVLILMPG-UHFFFAOYSA-N 381.141 2.456 50 30 GEGC COc1ccc(OCCC(=O)NNC(=S)Nc2cccc(OC)c2)cc1 3157759 HTFHHWJTFLQREY-UHFFFAOYSA-N 375.450 2.491 50 30 GEGC O=C(NNC(=O)c1nn(-c2ccc(F)cc2)ccc1=O)c1ccc(Cl)cc1 1047904 YKJJUPPPFYDFAN-UHFFFAOYSA-N 386.770 2.100 50 30 GEGC COc1cc(C(=O)NNC(=O)c2cc(Cl)ccc2N)cc(OC)c1OC 1024656 DQZXSKSWDZHLMO-UHFFFAOYSA-N 379.800 2.023 50 30 GEGC NNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21 616568171 HVCUQDNWYXULGQ-UHFFFAOYSA-N 390.351 2.269 50 30 GEGC O=C(NNC(=O)c1nn(-c2ccc(F)cc2)ccc1=O)c1ccccc1Cl 1047906 NSFTZKZJOFVISJ-UHFFFAOYSA-N 386.770 2.100 50 30 GEGC CNC(=S)NNC(=O)[C@H]1C2CCN(CC2)[C@@H]1SCc1ccc(Cl)cc1 4362082 KJNVGXSFWMKJPR-GDBMZVCRSA-N 398.985 2.366 50 30 GEGC O=C(CSCCS(=O)(=O)c1ccccc1)NNC(=O)Nc1ccccc1 2150387 HXMZSTBLTNLPPK-UHFFFAOYSA-N 393.490 2.046 50 30 GEGC COCCCn1c(SCC(=O)NN)nnc1-c1ccc(C(F)(F)F)cc1 4394428 BFRMSCHZFUSVSJ-UHFFFAOYSA-N 389.403 2.082 50 30 GEGC O=NN(CCCl)C(=O)NCCCCCCNC(=O)N(CCCl)N=O 5113143 PQBJFPLKQJTDSV-UHFFFAOYSA-N 385.252 2.410 50 30 GEGC CCOC(=O)c1cnc(NNC(=O)c2ccc([N+](=O)[O-])cc2)nc1C(F)(F)F 1027377 RTLBFVOAZLIIBA-UHFFFAOYSA-N 399.285 2.337 50 30 GEGC O=C(CBr)NCCNc1cccc2c(S(=O)(=O)O)cccc12 5162113 GKESTBFZKKBEGP-UHFFFAOYSA-N 387.255 2.010 50 30 GEGC CNC(=S)NNC(=O)[C@H]1C2CCN(CC2)[C@H]1SCc1ccc(Cl)cc1 2142737 KJNVGXSFWMKJPR-ZBFHGGJFSA-N 398.985 2.366 50 30 GEGC COc1ccc(S(=O)(=O)NNC(=O)c2cccn2-c2ccc(F)cc2)cc1 1043818 VUWZKHVDXOKQPD-UHFFFAOYSA-N 389.408 2.248 50 30 GEGC CC(C)(C)OC(=O)N1CC[C@]2(COC[C@H](CI)O2)C1 757137407 KNNAUPCCGSQALF-GXFFZTMASA-N 383.226 2.216 50 30 GEGC CC(C)(C)OC(=O)N1CC[C@@]2(COC[C@@H](CI)O2)C1 757137408 KNNAUPCCGSQALF-MFKMUULPSA-N 383.226 2.216 50 30 GEGC NNC(=O)CSc1nnc(CCc2nc3ccccc3[nH]2)n1-c1ccccc1 50538557 MCZGLCZEVMRFAP-UHFFFAOYSA-N 393.476 2.011 50 30 GEGC CC(C)(C)OC(=O)N1CC[C@@]2(COC[C@H](CI)O2)C1 757137406 KNNAUPCCGSQALF-GWCFXTLKSA-N 383.226 2.216 50 30 GEGC COCCCn1c(SCC(=O)NN)nnc1-c1ccc(C(C)(C)C)cc1 2148766 DIKARJKFARUIEH-UHFFFAOYSA-N 377.514 2.361 50 30 GEGC COc1ccc2nc(OCCCNCCSS(=O)(=O)O)cc(C)c2c1 31600739 ODFFJVKYNZZQHO-UHFFFAOYSA-N 386.495 2.446 50 30 GEGC CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=S)NCC1CC1 4394975 TUFMAFWHGQEWTH-HNNXBMFYSA-N 392.525 2.028 50 30 GEGC Cc1csc(SCC(=O)NNS(=O)(=O)c2ccc(Cl)cc2)n1 4395059 SWKXZRJNFVBJHI-UHFFFAOYSA-N 377.900 2.207 50 30 GEGC CNC(=S)NNC(=O)[C@@H]1C2CCN(CC2)[C@@H]1SCc1ccc(Cl)cc1 4362080 KJNVGXSFWMKJPR-GOEBONIOSA-N 398.985 2.366 50 30 GEGC O=C(CCn1c(=O)oc2ccccc21)NNC(=O)c1ccc(C(F)(F)F)cc1 1047656 PAJNJZNTTYZZJD-UHFFFAOYSA-N 393.321 2.465 50 30 GEGC CC(C)(C)OC(=O)N1CC2(CC(=O)O[C@]2(F)CI)C1 1535644789 PFANRAQQNPFEDG-GFCCVEGCSA-N 385.173 2.271 50 30 GEGC