smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)c(C(=O)[O-])c1OC ZINC000012531211 553386138 /nfs/dbraw/zinc/38/61/38/553386138.db2.gz ZRNFULZJRMKXGF-JFLMPSFJSA-N -1 1 520.546 2.228 40 30 KEEBMM CNC(=O)[C@H](C)[C@H]1C([O-])=C(C(=O)C=CC(C)=C[C@H](C)[C@H]2O[C@]3(C)O[C@@H](C=C[C@@]34CO4)[C@H]2C)C(=O)N1[C@@H]1CC[C@H](O)[C@H](C)O1 ZINC000060184250 554502781 /nfs/dbraw/zinc/50/27/81/554502781.db2.gz KVTPRMVXYZKLIG-UGAHUXTBSA-N -1 1 600.709 2.460 40 30 KEEBMM COc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(Br)c(Br)c1[O-] ZINC000097948473 553794110 /nfs/dbraw/zinc/79/41/10/553794110.db2.gz PSLZSIXTPPFJSA-SSDVNMTOSA-N -1 1 573.246 2.230 40 30 KEEBMM CNC(=O)[C@H](C)[C@H]1C([O-])=C(C(=O)C=CC(C)=C[C@H](C)[C@H]2O[C@]3(C)O[C@@H](C=C[C@@]34CO4)[C@H]2C)C(=O)N1[C@@H]1CC[C@H](O)[C@H](C)O1 ZINC000100303044 554291954 /nfs/dbraw/zinc/29/19/54/554291954.db2.gz KVTPRMVXYZKLIG-DJRCQCHBSA-N -1 1 600.709 2.460 40 30 in-vitro KEEBMM Cn1c(=O)c(-c2[n-][nH]c(=O)c2N=Nc2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(O)c2ccccc21 ZINC000100353747 554332591 /nfs/dbraw/zinc/33/25/91/554332591.db2.gz AHRCRQNNHVCDIM-UHFFFAOYSA-N -1 1 530.251 2.125 40 30 KEEBMM CO[C@@H]1C=CC=C(C)C(=O)NC2=CC(=O)C([O-])=C(C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O ZINC000104188632 571376321 /nfs/dbraw/zinc/37/63/21/571376321.db2.gz KKZJVQQMUCBLHR-MOZYDCNNSA-N -1 1 546.617 2.320 40 30 KEEBMM CO[C@@H]1C=CC=C(C)C(=O)NC2=CC(=O)C([O-])=C(C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O ZINC000104188636 571376264 /nfs/dbraw/zinc/37/62/64/571376264.db2.gz KKZJVQQMUCBLHR-KXERGEKWSA-N -1 1 546.617 2.320 40 30 KEEBMM CO[C@@H]1C=CC=C(C)C(=O)NC2=CC(=O)C([O-])=C(C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O ZINC000104188640 571376278 /nfs/dbraw/zinc/37/62/78/571376278.db2.gz KKZJVQQMUCBLHR-CVMSECFJSA-N -1 1 546.617 2.320 40 30 KEEBMM CO[C@@H]1C=CC=C(C)C(=O)NC2=CC(=O)C([O-])=C(C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O ZINC000104188643 571376313 /nfs/dbraw/zinc/37/63/13/571376313.db2.gz KKZJVQQMUCBLHR-GTYHUWSGSA-N -1 1 546.617 2.320 40 30 KEEBMM CO[C@@H]1C=CC=C(C)C(=O)NC2=C([O-])C(=C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)/C=C(\C)[C@@H]1OC(N)=O)C(OC)C(=O)C2=O ZINC000105445569 560044986 /nfs/dbraw/zinc/04/49/86/560044986.db2.gz JBGGGJXLNZQZKM-UZMYXCPWSA-N -1 1 576.643 2.294 40 30 biogenic,in-vitro KEEBMM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000328577333 572145473 /nfs/dbraw/zinc/14/54/73/572145473.db2.gz PKSODCLCMBUCPW-PWSGGEEBSA-N -1 1 686.763 2.265 40 30 in-vitro KEEBMM COc1nc(N=NCc2cc(I)cc(I)c2[O-])nc(N2CCOCC2)n1 ZINC000408718202 1066388891 /nfs/dbraw/zinc/38/88/91/1066388891.db2.gz ALBLFLPHANSDKV-QGMBQPNBSA-N -1 1 582.140 2.078 40 30 KEEBMM COc1nc(N=NCc2cc(Br)cc(I)c2[O-])nc(N2CCOCC2)n1 ZINC000408718517 1066388842 /nfs/dbraw/zinc/38/88/42/1066388842.db2.gz UJGKABFIALZEFX-QGMBQPNBSA-N -1 1 535.140 2.236 40 30 KEEBMM C=CCN1C(=O)/C(=C/c2cc(I)c(OCC(=O)OCC)c(OCC)c2)C(=O)[N-]C1=S ZINC000408902221 1066392106 /nfs/dbraw/zinc/39/21/06/1066392106.db2.gz MDVVCDDANKPHSQ-MDWZMJQESA-N -1 1 544.367 2.445 40 30 KEEBMM C=CCN1C(=O)/C(=C/c2cc(I)c(OCC(=O)OC)c(OCC)c2)C(=O)[N-]C1=S ZINC000408902430 1066392181 /nfs/dbraw/zinc/39/21/81/1066392181.db2.gz NMLIWYRSBJSHPM-KPKJPENVSA-N -1 1 530.340 2.054 40 30 KEEBMM C=CCN1C(=O)/C(=C/c2cc(I)c(OCC(=O)OC)c(I)c2)C(=O)[N-]C1=S ZINC000408902864 1066208595 /nfs/dbraw/zinc/20/85/95/1066208595.db2.gz MMOBXNMUJMLULW-BJMVGYQFSA-N -1 1 612.183 2.260 40 30 KEEBMM C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)OCC)c(I)c2)C(=O)[N-]C1=S ZINC000408902876 1066391875 /nfs/dbraw/zinc/39/18/75/1066391875.db2.gz MTQNULIVCNOKRB-XYOKQWHBSA-N -1 1 500.314 2.046 40 30 KEEBMM C=CCN1C(=O)/C(=C/c2cc(I)c(OCC(=O)OCC)c(OC)c2)C(=O)[N-]C1=S ZINC000408902903 1066392233 /nfs/dbraw/zinc/39/22/33/1066392233.db2.gz NIIJIKIQCLSDAG-KPKJPENVSA-N -1 1 530.340 2.054 40 30 KEEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)OC)c(I)c2)C(=O)[N-]C1=S ZINC000408903706 1066204246 /nfs/dbraw/zinc/20/42/46/1066204246.db2.gz WUOUOTBPSILBIF-BJMVGYQFSA-N -1 1 565.183 2.418 40 30 KEEBMM CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(Br)c([O-])cc1O ZINC000408947551 1066209898 /nfs/dbraw/zinc/20/98/98/1066209898.db2.gz JJHCJXRAFXHNRT-ADHNYVKFSA-N -1 1 579.404 2.381 40 30 KEEBMM CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(Br)c([O-])cc1O ZINC000408947585 1066395316 /nfs/dbraw/zinc/39/53/16/1066395316.db2.gz JJHCJXRAFXHNRT-BKYYFFAYSA-N -1 1 579.404 2.381 40 30 KEEBMM CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(Br)c([O-])cc1O ZINC000408947587 1066395116 /nfs/dbraw/zinc/39/51/16/1066395116.db2.gz JJHCJXRAFXHNRT-ISVMPSLRSA-N -1 1 579.404 2.381 40 30 KEEBMM CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(Br)c([O-])cc1O ZINC000408947589 1066210008 /nfs/dbraw/zinc/21/00/08/1066210008.db2.gz JJHCJXRAFXHNRT-XEDHFCPRSA-N -1 1 579.404 2.381 40 30 KEEBMM C=CCN1C(=O)/C(=C/c2cc(I)cc(I)c2[O-])C(=O)NC1=S ZINC000408961870 1066211189 /nfs/dbraw/zinc/21/11/89/1066211189.db2.gz OZBYKKHPVUTMIX-WEVVVXLNSA-N -1 1 540.120 2.414 40 30 KEEBMM