smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)N1CCN(c2ccc(N3CCN(c4ccc(OC[C@H]5OC[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)C1=O ZINC000003920372 561685701 /nfs/dbraw/zinc/68/57/01/561685701.db2.gz AEKNYBWUEYNWMJ-QWOOXDRHSA-N 0 0 659.738 4.881 10 10 investigational KJCERN CC[C@H]([C@@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O ZINC000004214686 561694380 /nfs/dbraw/zinc/69/43/80/561694380.db2.gz RAGOYPUPXAKGKH-FEIPFGSNSA-N 0 0 700.791 4.573 10 10 KJCERN Cc1ccc(S(=O)(=O)Oc2ccc(OS(=O)(=O)c3ccc(C)cc3)c3c2C(=O)c2ccccc2C3=O)cc1 ZINC000006005522 561701374 /nfs/dbraw/zinc/70/13/74/561701374.db2.gz LDTTXRCXIMXYEV-UHFFFAOYSA-N 0 0 548.594 4.614 10 10 KJCERN Cc1cc(/C=C2/c3cc(S(=O)(=O)N4CCOCC4)ccc3N(C)C2=O)c(C)n1-c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000008778089 553143769 /nfs/dbraw/zinc/14/37/69/553143769.db2.gz AIXBNGYVQADHJR-IMRQLAEWSA-N 0 0 605.717 4.531 10 10 KJCERN CCN1c2ccc(S(=O)(=O)N3CCOCC3)cc2/C(=C/c2cc(C)n(-c3ccc(C)c(C)c3)c2C)C1=O ZINC000008778113 553143749 /nfs/dbraw/zinc/14/37/49/553143749.db2.gz AISXWAGQCFICFS-PKAZHMFMSA-N 0 0 519.667 4.639 10 10 KJCERN CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C)c(Cl)c3)c2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000008778115 553143746 /nfs/dbraw/zinc/14/37/46/553143746.db2.gz NKOHMDBDJRQKBN-MYYYXRDXSA-N 0 0 540.085 4.984 10 10 KJCERN CCN1c2ccc(S(=O)(=O)N3CCOCC3)cc2/C(=C/c2cc(C)n(-c3cccc(C)c3C)c2C)C1=O ZINC000008778116 553143789 /nfs/dbraw/zinc/14/37/89/553143789.db2.gz MPCVPYGSPMQUES-ONUIUJJFSA-N 0 0 519.667 4.639 10 10 KJCERN CCN1C(=O)/C(=C\c2cc(C)n(-c3cccc(Cl)c3C)c2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000008778119 553143729 /nfs/dbraw/zinc/14/37/29/553143729.db2.gz MKTJZDUJMIDNOF-JLPGSUDCSA-N 0 0 540.085 4.984 10 10 KJCERN CCN1c2ccc(S(=O)(=O)N3CCOCC3)cc2/C(=C/c2cc(C)n(-c3cc(C)cc(C)c3)c2C)C1=O ZINC000008778120 553143774 /nfs/dbraw/zinc/14/37/74/553143774.db2.gz MLTASBVCUXQNKI-PKAZHMFMSA-N 0 0 519.667 4.639 10 10 KJCERN CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(Cl)cc3)c2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000008778130 553143797 /nfs/dbraw/zinc/14/37/97/553143797.db2.gz WEWAZSXMHGSXKJ-XYGWBWBKSA-N 0 0 526.058 4.676 10 10 KJCERN CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(Br)cc3)c2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000008778132 553143803 /nfs/dbraw/zinc/14/38/03/553143803.db2.gz ZCAOWPABQIQEQJ-XYGWBWBKSA-N 0 0 570.509 4.785 10 10 KJCERN CCCCOC(=O)c1ccc(-n2c(C)cc(/C=C3/c4cc(S(=O)(=O)N5CCOCC5)ccc4N(CC)C3=O)c2C)cc1 ZINC000008778142 553143968 /nfs/dbraw/zinc/14/39/68/553143968.db2.gz RVUANHNPGXEBCS-BRPDVVIDSA-N 0 0 591.730 4.979 10 10 KJCERN CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(N4CCCC4)c([N+](=O)[O-])c3)c2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000008778165 553144037 /nfs/dbraw/zinc/14/40/37/553144037.db2.gz CEMKCBJJHBJWHA-IMRQLAEWSA-N 0 0 605.717 4.531 10 10 KJCERN CC[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O ZINC000028712570 561953182 /nfs/dbraw/zinc/95/31/82/561953182.db2.gz HUADITLKOCMHSB-PGTZCRIKSA-N 0 0 672.737 4.549 10 10 KJCERN CN(CCNc1ccc(NCCN(C)c2ccccc2)c2c1C(=O)c1c(O)ccc(O)c1C2=O)c1ccccc1 ZINC000029493199 562029353 /nfs/dbraw/zinc/02/93/53/562029353.db2.gz JISSSUKHAKMIRY-UHFFFAOYSA-N 0 0 536.632 4.970 10 10 KJCERN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccc(Cl)cc1)C(=O)Nc1ccccc1OC ZINC000035963234 554111557 /nfs/dbraw/zinc/11/15/57/554111557.db2.gz LBUHJAQJERNMEO-DEOSSOPVSA-N 0 0 524.021 4.545 10 10 KJCERN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc(Cl)cc1)C(=O)Nc1ccccc1OC ZINC000035963236 554111573 /nfs/dbraw/zinc/11/15/73/554111573.db2.gz LBUHJAQJERNMEO-XMMPIXPASA-N 0 0 524.021 4.545 10 10 KJCERN Nc1ccc(CCNc2nc(Nc3ccc(CCNc4nc(NCCO)nc(Nc5cccc(N)c5)n4)cc3)nc(Nc3cccc(N)c3)n2)cc1 ZINC000049694519 562669423 /nfs/dbraw/zinc/66/94/23/562669423.db2.gz CRWAVDCABCBQJR-UHFFFAOYSA-N 0 0 699.828 4.747 10 10 in-vivo KJCERN CC(=O)[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O ZINC000072131472 553643203 /nfs/dbraw/zinc/64/32/03/553643203.db2.gz GZEZATDDANETAV-MGEYMVMTSA-N 0 0 719.630 4.756 10 10 in-vitro KJCERN CC(=O)[C@@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O ZINC000072131473 553643150 /nfs/dbraw/zinc/64/31/50/553643150.db2.gz GZEZATDDANETAV-OILVNKCFSA-N 0 0 719.630 4.756 10 10 in-vitro KJCERN COCCN(CCOC)c1cc(NC(C)=O)c(/N=N/c2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC ZINC000095866130 553714090 /nfs/dbraw/zinc/71/40/90/553714090.db2.gz YTGJTRYIRSPFPM-OCOZRVBESA-N 0 0 569.369 4.747 10 10 KJCERN COc1cc(/N=N\c2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC(C)=O)cc1NCCOC(C)=O ZINC000100373514 193907137 /nfs/dbraw/zinc/90/71/37/193907137.db2.gz WHEBJADACRLPNW-VHXPQNKSSA-N 0 0 539.299 4.623 10 10 KJCERN CCN1C(=O)/C(=C\c2cc(C)n(-c3sc4c(c3C(=O)OC)CCCC4)c2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000101377508 554746905 /nfs/dbraw/zinc/74/69/05/554746905.db2.gz XILFLALOYABPSI-UQQQWYQISA-N 0 0 609.770 4.749 10 10 KJCERN CCOC(=O)c1c2c(sc1-n1c(C)cc(/C=C3/c4cc(S(=O)(=O)N5CCOCC5)ccc4N(C)C3=O)c1C)CCCC2 ZINC000101377571 554747048 /nfs/dbraw/zinc/74/70/48/554747048.db2.gz FDFYIZRUORPWKH-UQQQWYQISA-N 0 0 609.770 4.749 10 10 KJCERN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Cl)cc2)n2c(=O)/c(=C/c3ccc(N(C)C)cc3)sc2=N1 ZINC000101571420 562811305 /nfs/dbraw/zinc/81/13/05/562811305.db2.gz XATACWSLWUMSHH-FCYPAOMHSA-N 0 0 529.065 4.593 10 10 KJCERN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)n2c(=O)/c(=C/c3ccc(N(C)C)cc3)sc2=N1 ZINC000101571425 562811304 /nfs/dbraw/zinc/81/13/04/562811304.db2.gz XATACWSLWUMSHH-KDSDTBODSA-N 0 0 529.065 4.593 10 10 KJCERN COc1ccc(N2CCN(C(=O)C3CCN(c4cccc5c4C(=O)N(Cc4cccc(Cl)c4)C5=O)CC3)CC2)cc1 ZINC000102563383 554968817 /nfs/dbraw/zinc/96/88/17/554968817.db2.gz BIDIAWPTAYYDLT-UHFFFAOYSA-N 0 0 573.093 4.710 10 10 KJCERN Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccccc2C)OC32C(=O)c3ccccc3C2=O)c(Br)c1 ZINC000105628983 571407908 /nfs/dbraw/zinc/40/79/08/571407908.db2.gz YEJMIYQJMOJDAP-VABKMULXSA-N 0 0 530.374 4.761 10 10 KJCERN Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccccc2C)OC32C(=O)c3ccccc3C2=O)c(Br)c1 ZINC000105628988 571407953 /nfs/dbraw/zinc/40/79/53/571407953.db2.gz YEJMIYQJMOJDAP-RJGXRXQPSA-N 0 0 530.374 4.761 10 10 KJCERN Nc1ccc(N2CCN(c3ccc(OC[C@H]4CO[C@](Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1 ZINC000137337693 562831443 /nfs/dbraw/zinc/83/14/43/562831443.db2.gz XTWNAMDDCDZPGP-WNJJXGMVSA-N 0 0 581.504 4.841 10 10 KJCERN C[C@H](O)[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O ZINC000150339331 571457317 /nfs/dbraw/zinc/45/73/17/571457317.db2.gz ISJVOEOJQLKSJU-JIZGYYQTSA-N 0 0 721.646 4.548 10 10 world KJCERN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(N5CCOCC5)c(Br)c4)c3C)c(=O)n2[C@@H]1c1cccc(OC)c1OC ZINC000150342525 571458658 /nfs/dbraw/zinc/45/86/58/571458658.db2.gz JLOOJPMXYLQVRV-IMUCPKNRSA-N 0 0 721.674 4.822 10 10 KJCERN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(N5CCOCC5)c(Br)c4)c3C)c(=O)n2[C@H]1c1cccc(OC)c1OC ZINC000150342528 571458671 /nfs/dbraw/zinc/45/86/71/571458671.db2.gz JLOOJPMXYLQVRV-DDIUQFJASA-N 0 0 721.674 4.822 10 10 KJCERN C[C@H](O)[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O ZINC000253387884 572282812 /nfs/dbraw/zinc/28/28/12/572282812.db2.gz ISJVOEOJQLKSJU-PCXZRXNJSA-N 0 0 721.646 4.548 10 10 world KJCERN