smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)C1=C(C)NC(C)=C(C(=O)OC[C@H]2COC3(CCN(c4ccc(Cl)cc4)CC3)O2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001493057 561676380 /nfs/dbraw/zinc/67/63/80/561676380.db2.gz CNIJVNPIIHWRRP-IGKIAQTJSA-N 0 0 598.052 4.611 10 5 in-man KJBERN O=C(CCSc1nnc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1)Nc1ccc2c(c1)OCCO2 ZINC000020290901 553635320 /nfs/dbraw/zinc/63/53/20/553635320.db2.gz YLBZREONVWZJML-UHFFFAOYSA-N 0 0 503.540 4.735 10 5 KJBERN COc1cc(-c2nc3ccccc3c(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n2)cc(OC)c1OC ZINC000027534386 553832613 /nfs/dbraw/zinc/83/26/13/553832613.db2.gz SRQWSCAMPHLZCO-UHFFFAOYSA-N 0 0 501.543 4.557 10 5 KJBERN COc1ccccc1CN(CCc1c[nH]c2ccccc12)C(=O)CN(C(=O)c1cccc([N+](=O)[O-])c1)C1CC1 ZINC000033552419 553962623 /nfs/dbraw/zinc/96/26/23/553962623.db2.gz NCNDXSAWMCZJHC-UHFFFAOYSA-N 0 0 526.593 4.961 10 5 KJBERN C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCc2ccccc2)n1-c1ccc([N+](=O)[O-])cc1 ZINC000035704021 554064500 /nfs/dbraw/zinc/06/45/00/554064500.db2.gz YGCUWEDOGZJFGH-INIZCTEOSA-N 0 0 504.528 4.867 10 5 KJBERN C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCc2ccccc2)n1-c1ccc([N+](=O)[O-])cc1 ZINC000035704023 554064441 /nfs/dbraw/zinc/06/44/41/554064441.db2.gz YGCUWEDOGZJFGH-MRXNPFEDSA-N 0 0 504.528 4.867 10 5 KJBERN CCOCCOc1nc(-c2cccc(OC)c2)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000037384798 554238768 /nfs/dbraw/zinc/23/87/68/554238768.db2.gz GYNRSCKFLOJAJE-UHFFFAOYSA-N 0 0 503.515 4.519 10 5 KJBERN O=C(Nc1cc2nc3ccccc3nc2cc1NC(=O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 ZINC000039929430 554280938 /nfs/dbraw/zinc/28/09/38/554280938.db2.gz NRVQBSJWOVSOSI-UHFFFAOYSA-N 0 0 506.474 4.745 10 5 KJBERN COC(=O)C1=C(C)NC(C)=C(C(=O)OC[C@@H]2COC3(CCN(c4ccc(Cl)cc4)CC3)O2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000040651199 562078790 /nfs/dbraw/zinc/07/87/90/562078790.db2.gz CNIJVNPIIHWRRP-SQHAQQRYSA-N 0 0 598.052 4.611 10 5 in-man KJBERN CCOC(=O)c1c2cc(-c3ccc(OC)cc3)ncn2c(C(=O)c2ccc([N+](=O)[O-])cc2)c1C(=O)OCC ZINC000048523561 554322076 /nfs/dbraw/zinc/32/20/76/554322076.db2.gz HMWUJYPRCOZUSA-UHFFFAOYSA-N 0 0 517.494 4.503 10 5 KJBERN COc1ccc(Br)cc1[C@@H]1[C@H](N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1c1ccc(C)cc1C ZINC000098049969 554170823 /nfs/dbraw/zinc/17/08/23/554170823.db2.gz IJIJFHNKFMFXRQ-PKTZIBPZSA-N 0 0 550.365 4.735 10 5 KJBERN COc1ccc(Br)cc1[C@H]1[C@H](N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1c1ccc(C)cc1C ZINC000098049970 554170801 /nfs/dbraw/zinc/17/08/01/554170801.db2.gz IJIJFHNKFMFXRQ-GOTSBHOMSA-N 0 0 550.365 4.735 10 5 KJBERN COc1ccc(Br)cc1[C@@H]1[C@@H](N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1c1ccc(C)cc1C ZINC000098049971 554170805 /nfs/dbraw/zinc/17/08/05/554170805.db2.gz IJIJFHNKFMFXRQ-DHIUTWEWSA-N 0 0 550.365 4.735 10 5 KJBERN COc1ccc(Br)cc1[C@H]1[C@@H](N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1c1ccc(C)cc1C ZINC000098049972 554170813 /nfs/dbraw/zinc/17/08/13/554170813.db2.gz IJIJFHNKFMFXRQ-XZOQPEGZSA-N 0 0 550.365 4.735 10 5 KJBERN Cc1c([N+](=O)[O-])cc([C@@]23CC4CC(O)(C2)C[C@](c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)(C4)C3)cc1[N+](=O)[O-] ZINC000100102912 554220309 /nfs/dbraw/zinc/22/03/09/554220309.db2.gz STCJDYJOLIQPCJ-DENWDJDJSA-N 0 0 512.475 4.841 10 5 KJBERN Cc1ccc(NS(=O)(=O)c2ccc(N3C(=O)c4cc([N+](=O)[O-])cc5cc([N+](=O)[O-])cc(c54)C3=O)cc2)cc1C ZINC000101141461 554653479 /nfs/dbraw/zinc/65/34/79/554653479.db2.gz IARARHJPMNDYBK-UHFFFAOYSA-N 0 0 546.517 4.874 10 5 KJBERN O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(S(=O)(=O)c2ccc(C(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000103603097 555454366 /nfs/dbraw/zinc/45/43/66/555454366.db2.gz KPMVTKGGPLYDLA-UHFFFAOYSA-N 0 0 546.517 4.840 10 5 KJBERN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000150356594 571463275 /nfs/dbraw/zinc/46/32/75/571463275.db2.gz IAYDVLKKOVLXMQ-ZSJKCPIUSA-N 0 0 654.495 4.746 10 5 KJBERN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000150356596 571463270 /nfs/dbraw/zinc/46/32/70/571463270.db2.gz IAYDVLKKOVLXMQ-QARYAGPDSA-N 0 0 654.495 4.746 10 5 KJBERN O=C1c2cccc3cc([N+](=O)[O-])cc(c32)C(=O)N1c1cccc(N2C(=O)c3cccc4cc([N+](=O)[O-])cc(c43)C2=O)n1 ZINC000226863801 572144012 /nfs/dbraw/zinc/14/40/12/572144012.db2.gz FUPASFCLEOONCC-UHFFFAOYSA-N 0 0 559.450 4.806 10 5 KJBERN C[N+](C)(C)CCO[P@](=O)([O-])OC[C@H](O)COCCCCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc21 ZINC000725238956 717188223 /nfs/dbraw/zinc/18/82/23/717188223.db2.gz ZMESYBONVAYZDI-JOCHJYFZSA-O 0 0 604.662 4.661 10 5 KJBERN C[N+](C)(C)CCO[P@](=O)([O-])OC[C@@H](O)COCCCCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc21 ZINC000725238958 717188346 /nfs/dbraw/zinc/18/83/46/717188346.db2.gz ZMESYBONVAYZDI-QFIPXVFZSA-O 0 0 604.662 4.661 10 5 KJBERN