smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])[C@H]1c2ccccc2C(=O)N(CC[NH+]2CCOCC2)C12CCCC2 ZINC000049467089 205173203 /nfs/dbraw/zinc/17/32/03/205173203.db2.gz OMYXVVYKXCNHHI-QGZVFWFLSA-N 0 2 358.438 1.956 40 0 FDABLN CC[C@H](NC(=O)Cc1c(C)nc2[nH]c(C)nn2c1=O)c1ccc(F)cc1 ZINC000012199974 518597112 /nfs/dbraw/zinc/59/71/12/518597112.db2.gz DENZOROUIKROSB-HNNXBMFYSA-N 0 2 357.389 1.984 40 0 FDABLN CN(C)C(=O)C[NH+]1C[C@@H]2C[N@@H+]([C@H]3CCOC3)CC[C@@]2(c2ccccc2)C1 ZINC000248030578 537163486 /nfs/dbraw/zinc/16/34/86/537163486.db2.gz TVENHBIRKTWDRL-DYXWJJEUSA-N 0 2 357.498 1.439 40 0 FDABLN CS(=O)(=O)c1cn[nH]c1[C@H]1CCN(C(=O)Cc2cccc(F)c2)C1 ZINC000257300227 571159560 /nfs/dbraw/zinc/15/95/60/571159560.db2.gz RTOPTJIZTPLSGK-LBPRGKRZSA-N 0 2 351.403 1.511 40 0 FDABLN O=C1C(=Cc2ccccc2)N=C(c2ccccc2)N1Nc1nc(O)cc(=O)[nH]1 ZINC000001651113 204016912 /nfs/dbraw/zinc/01/69/12/204016912.db2.gz HQYNFWCLLKWBHR-PTNGSMBKSA-N 0 2 373.372 1.224 40 0 FDABLN COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c(OC)c1 ZINC000006952322 518394680 /nfs/dbraw/zinc/39/46/80/518394680.db2.gz UKVVNZVFIJSKDC-RIYZIHGNSA-N 0 2 353.334 1.765 40 0 FDABLN COc1ccccc1OCC(=O)N1CCC[C@@H]1c1nc(C)c(F)c(=O)[nH]1 ZINC000019579271 518818890 /nfs/dbraw/zinc/81/88/90/518818890.db2.gz UQBIMRPEIDSHHZ-GFCCVEGCSA-N 0 2 361.373 1.969 40 0 FDABLN CCc1cc(=O)n2[nH]c([C@H]3CCCN(C(=O)Cc4nonc4C)C3)cc2n1 ZINC000100138168 525211869 /nfs/dbraw/zinc/21/18/69/525211869.db2.gz XREWQQIPDMQCLZ-LBPRGKRZSA-N 0 2 370.413 1.637 40 0 FDABLN O=C([O-])[C@@H]1[C@@H](C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)[C@H]2C=C[C@@H]1O2 ZINC000005369589 204205370 /nfs/dbraw/zinc/20/53/70/204205370.db2.gz JFUOZIQMCIFVJZ-QTNSFHEISA-N 0 2 368.433 1.498 40 0 FDABLN Cc1cnn(CC(=O)N2CCCC[C@H]2c2[nH]ncc2S(C)(=O)=O)c1 ZINC000257277905 571157495 /nfs/dbraw/zinc/15/74/95/571157495.db2.gz NZZBVEWYUCLQTL-LBPRGKRZSA-N 0 2 351.432 1.072 40 0 FDABLN Cc1cc2nc(C3CCN(C(=O)CCn4cc[nH+]c4)CC3)cc(=O)n2[n-]1 ZINC000257301545 571159565 /nfs/dbraw/zinc/15/95/65/571159565.db2.gz RYXIJDAUFOZEFJ-UHFFFAOYSA-N 0 2 354.414 1.736 40 0 FDABLN COc1ccc(Br)cc1Cc1c(O)n(C)c(=O)n(C)c1=O ZINC000001438730 204006653 /nfs/dbraw/zinc/00/66/53/204006653.db2.gz AMFYAPSDORFIRU-UHFFFAOYSA-N 0 2 355.188 1.667 40 0 FDABLN CN(C[C@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1)C(=O)CCC(=O)[O-] ZINC000257254994 132295913 /nfs/dbraw/zinc/29/59/13/132295913.db2.gz KFRDJKIAIKWGRP-LJQANCHMSA-N 0 2 372.425 1.284 40 0 FDABLN CCn1nc(C)c(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1C ZINC000012147724 518593323 /nfs/dbraw/zinc/59/33/23/518593323.db2.gz FUQPOVMBMASWKQ-UHFFFAOYSA-N 0 2 350.400 1.652 40 0 FDABLN CCc1nn2c([nH]c([C@H]3CCN(C(=O)Cc4nonc4C)C3)cc2=O)c1C ZINC000100147049 525212581 /nfs/dbraw/zinc/21/25/81/525212581.db2.gz PFKMCEBDMXWTKG-LBPRGKRZSA-N 0 2 370.413 1.556 40 0 FDABLN CCc1[nH]n2c(nc([C@H]3CCN(C(=O)Cc4nonc4C)C3)cc2=O)c1C ZINC000100147049 525212585 /nfs/dbraw/zinc/21/25/85/525212585.db2.gz PFKMCEBDMXWTKG-LBPRGKRZSA-N 0 2 370.413 1.556 40 0 FDABLN Cc1noc(C)c1CC(=O)N1CCC(c2cc(=O)n3[nH]ccc3n2)CC1 ZINC000257317615 571161305 /nfs/dbraw/zinc/16/13/05/571161305.db2.gz VKMWJPKKIANZOU-UHFFFAOYSA-N 0 2 355.398 1.988 40 0 FDABLN O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000004179736 204125933 /nfs/dbraw/zinc/12/59/33/204125933.db2.gz YGTSBWSWLUWAKN-DMKPRTFPSA-N 0 2 370.449 1.722 40 0 FDABLN COc1cccc(C[NH+]2CCN(C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])CC2)c1 ZINC000006727179 204263361 /nfs/dbraw/zinc/26/33/61/204263361.db2.gz QPWGHFYPCHTRPZ-NEPXVJNWSA-N 0 2 370.449 1.862 40 0 FDABLN CN(CC1(O)CCN(c2cccc3[nH+]ccn32)CC1)C(=O)CCCC(=O)[O-] ZINC000257301663 132296799 /nfs/dbraw/zinc/29/67/99/132296799.db2.gz RZHYZSCFLUPZEM-UHFFFAOYSA-N 0 2 374.441 1.379 40 0 FDABLN CC(C)(C)OC(=O)N1CCC2(CC1)[NH2+]C1(CCCC1)C(=O)N2CC(=O)[O-] ZINC000012357240 518607979 /nfs/dbraw/zinc/60/79/79/518607979.db2.gz RRJSZHNVLZOZCN-UHFFFAOYSA-N 0 2 367.446 1.543 40 0 FDABLN Cc1nc(NS(C)(=O)=O)sc1C(=O)N[C@H](C)c1cnn(C)c1C ZINC000019716660 518829585 /nfs/dbraw/zinc/82/95/85/518829585.db2.gz APKZEEDIWQVBDV-SSDOTTSWSA-N 0 2 357.461 1.356 40 0 FDABLN Cc1nc(Nc2nncs2)cc([C@@H]2CCCN2S(=O)(=O)N(C)C)n1 ZINC000072360305 522224824 /nfs/dbraw/zinc/22/48/24/522224824.db2.gz WEFNAFMAABSKNA-NSHDSACASA-N 0 2 369.476 1.323 40 0 FDABLN O=C([O-])CNc1nc(NCc2cccc(F)c2)cc(-c2cccnc2)[nH+]1 ZINC000329024793 527611487 /nfs/dbraw/zinc/61/14/87/527611487.db2.gz PBCJBOWQZJZXOO-UHFFFAOYSA-N 0 2 353.357 1.630 40 0 FDABLN CCc1cc(C(=O)N2CCCC[C@@H]2c2[nH]ncc2S(C)(=O)=O)no1 ZINC000257206400 571149858 /nfs/dbraw/zinc/14/98/58/571149858.db2.gz BDFPKFFTLPMTGQ-GFCCVEGCSA-N 0 2 352.416 1.731 40 0 FDABLN Cc1ncsc1C(=O)N1CCC[C@@H](c2[nH]ncc2S(C)(=O)=O)C1 ZINC000257266451 571155912 /nfs/dbraw/zinc/15/59/12/571155912.db2.gz MDBKKOZSYNCZJT-SNVBAGLBSA-N 0 2 354.457 1.598 40 0 FDABLN COc1ccccc1NC(=O)C(O)=C1C(=O)Nc2ccccc2[S@]1=O ZINC000005824037 204226987 /nfs/dbraw/zinc/22/69/87/204226987.db2.gz ZXVIFYTUOVPUQV-BZQUYTCOSA-N 0 2 358.375 1.331 40 0 FDABLN O=C(NCc1ccco1)c1nc2c(nnn2Cc2ccc(F)cc2)c(=O)[nH]1 ZINC000035315551 204238156 /nfs/dbraw/zinc/23/81/56/204238156.db2.gz UCEKEAUFSLMKIM-UHFFFAOYSA-N 0 2 368.328 1.637 40 0 FDABLN COc1ccc(NS(=O)(=O)c2cc(C(N)=O)sc2C)c(OC)c1 ZINC000006679925 206203569 /nfs/dbraw/zinc/20/35/69/206203569.db2.gz SEVQMBMIANDKIY-UHFFFAOYSA-N 0 2 356.425 1.973 40 0 FDABLN O=C(NC[C@H]1C[C@@H]2CC[N@@H+]1C[C@@H]2C[NH+]1CCOCC1)Nc1ccsc1 ZINC000012601830 206294513 /nfs/dbraw/zinc/29/45/13/206294513.db2.gz LOPGTKAIHSYHLH-YQQAZPJKSA-N 0 2 364.515 1.912 40 0 biogenic,in-vitro FDABLN O=C(CCn1[nH]c(=O)ccc1=O)N1CCC[C@H]1c1nc2ccccc2[nH]1 ZINC000012116104 518588532 /nfs/dbraw/zinc/58/85/32/518588532.db2.gz RPXYOCMYIYGQFG-AWEZNQCLSA-N 0 2 353.382 1.579 40 0 FDABLN CN1C(C(=O)Nc2ccccn2)=C(O)C2=C(C=C(Cl)C2)S1(=O)=O ZINC000022061895 518890864 /nfs/dbraw/zinc/89/08/64/518890864.db2.gz QLSZYMHQPPZJNG-UHFFFAOYSA-N 0 2 353.787 1.845 40 0 in-vitro FDABLN CCc1cc(C(=O)N2CCC[C@@H](c3[nH]ncc3S(C)(=O)=O)C2)on1 ZINC000257254850 571154758 /nfs/dbraw/zinc/15/47/58/571154758.db2.gz KEXUSJZMPKOXPV-SNVBAGLBSA-N 0 2 352.416 1.383 40 0 FDABLN CCc1cc(=O)n2[nH]c([C@H]3CCCN(C(=O)c4cncc(N)c4)C3)cc2n1 ZINC000100138296 525211905 /nfs/dbraw/zinc/21/19/05/525211905.db2.gz RAZLXTITVHPUAO-LBPRGKRZSA-N 0 2 366.425 1.994 40 0 FDABLN CC(C)n1nccc1C(=O)N1CC[C@@H](c2[nH]ncc2S(C)(=O)=O)C1 ZINC000257229159 571152345 /nfs/dbraw/zinc/15/23/45/571152345.db2.gz FWXHNBMHCKAJME-LLVKDONJSA-N 0 2 351.432 1.220 40 0 FDABLN CCc1n[nH]c(NS(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](C)O3)c1C ZINC000012143726 518590261 /nfs/dbraw/zinc/59/02/61/518590261.db2.gz MQPPOWAZQZQDQL-VIFPVBQESA-N 0 2 350.400 1.801 40 0 FDABLN CCc1[nH]nc(NS(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](C)O3)c1C ZINC000012143726 518590266 /nfs/dbraw/zinc/59/02/66/518590266.db2.gz MQPPOWAZQZQDQL-VIFPVBQESA-N 0 2 350.400 1.801 40 0 FDABLN Cc1cc2nc(CNC(=O)[C@@H]3CC(=O)Nc4ccccc43)cc(=O)n2[nH]1 ZINC000019130077 518801387 /nfs/dbraw/zinc/80/13/87/518801387.db2.gz QMHBUJLQYVEZNL-CYBMUJFWSA-N 0 2 351.366 1.486 40 0 FDABLN CCc1nn2c([nH]c([C@@H]3CCN(C(=O)Cc4nonc4C)C3)cc2=O)c1C ZINC000100147048 525212528 /nfs/dbraw/zinc/21/25/28/525212528.db2.gz PFKMCEBDMXWTKG-GFCCVEGCSA-N 0 2 370.413 1.556 40 0 FDABLN CCc1[nH]n2c(nc([C@@H]3CCN(C(=O)Cc4nonc4C)C3)cc2=O)c1C ZINC000100147048 525212538 /nfs/dbraw/zinc/21/25/38/525212538.db2.gz PFKMCEBDMXWTKG-GFCCVEGCSA-N 0 2 370.413 1.556 40 0 FDABLN CN(C)C(=O)C[NH+]1C[C@@H]2C[N@@H+]([C@@H]3CCOC3)CC[C@@]2(c2ccccc2)C1 ZINC000248030579 537163530 /nfs/dbraw/zinc/16/35/30/537163530.db2.gz TVENHBIRKTWDRL-SBHAEUEKSA-N 0 2 357.498 1.439 40 0 FDABLN CCOc1ccccc1NC(=O)C(O)=C1C(=O)Nc2ccccc2[S@]1=O ZINC000005824012 207117859 /nfs/dbraw/zinc/11/78/59/207117859.db2.gz KNLPRLCCNPAGBS-QMTYFTJSSA-N 0 2 372.402 1.721 40 0 FDABLN O=C(C[C@@H]1SC(=O)NC1=O)Oc1ccccc1C1N=NC(=S)O1 ZINC000036633742 208168243 /nfs/dbraw/zinc/16/82/43/208168243.db2.gz JTIFEMSRMWEKEM-QMMMGPOBSA-N 0 2 351.365 1.672 40 0 FDABLN O=C([O-])c1ccc(C[N@@H+]2C[C@H](O)C[C@H]2c2nc(-c3cnccn3)no2)cc1 ZINC000031153514 519413932 /nfs/dbraw/zinc/41/39/32/519413932.db2.gz RITRIIONKIQVRC-HIFRSBDPSA-N 0 2 367.365 1.533 40 0 biogenic,in-vitro FDABLN O=C([O-])c1ccc(C[N@H+]2C[C@H](O)C[C@H]2c2nc(-c3cnccn3)no2)cc1 ZINC000031153514 519413936 /nfs/dbraw/zinc/41/39/36/519413936.db2.gz RITRIIONKIQVRC-HIFRSBDPSA-N 0 2 367.365 1.533 40 0 biogenic,in-vitro FDABLN O=C(NCc1cc(=O)n2[nH]c(C3CCOCC3)cc2n1)c1cccnc1 ZINC000100769344 209217646 /nfs/dbraw/zinc/21/76/46/209217646.db2.gz HXUPGZWIOQDTLS-UHFFFAOYSA-N 0 2 353.382 1.654 40 0 FDABLN Cc1nc2cc(C3CCN(C(=O)c4ccnn4C)CC3)[nH]n2c(=O)c1C ZINC000100137364 209208919 /nfs/dbraw/zinc/20/89/19/209208919.db2.gz MSYOQUMTJPKADJ-UHFFFAOYSA-N 0 2 354.414 1.805 40 0 FDABLN COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)cc1OC ZINC000006953793 518394937 /nfs/dbraw/zinc/39/49/37/518394937.db2.gz KNUWVLDVIUMSPX-MDWZMJQESA-N 0 2 353.334 1.765 40 0 FDABLN CCc1nn2c(nc(CSc3nnnn3-c3ccccc3)cc2=O)[nH]1 ZINC000017073287 518775354 /nfs/dbraw/zinc/77/53/54/518775354.db2.gz VHDVXHNWBFCFFJ-UHFFFAOYSA-N 0 2 354.399 1.248 40 0 FDABLN COc1cccc(C[NH+]2CCN(C(=O)c3nn(C)cc3C(=O)[O-])CC2)c1 ZINC000020614884 518854199 /nfs/dbraw/zinc/85/41/99/518854199.db2.gz LKMTYGSJMNGMBO-UHFFFAOYSA-N 0 2 358.398 1.085 40 0 FDABLN CSc1nnc(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)s1 ZINC000225822887 537562011 /nfs/dbraw/zinc/56/20/11/537562011.db2.gz TYXIAHAOJOKQKJ-UHFFFAOYSA-N 0 2 370.481 1.970 40 0 FDABLN Cc1nn(C)c(C)c1CN1CCCC[C@@H]1c1[nH]ncc1S(C)(=O)=O ZINC000585182033 551576035 /nfs/dbraw/zinc/57/60/35/551576035.db2.gz LYVKILJQXZDXHL-CQSZACIVSA-N 0 2 351.476 1.891 40 0 FDABLN CNc1nccnc1[C@H]1C[N@H+](Cc2ccc(OCC(=O)[O-])cc2)CCO1 ZINC000257270024 571321763 /nfs/dbraw/zinc/32/17/63/571321763.db2.gz MSMQPRYSLPMUJT-OAHLLOKOSA-N 0 2 358.398 1.555 40 0 FDABLN CNc1nccnc1[C@H]1C[N@@H+](Cc2ccc(OCC(=O)[O-])cc2)CCO1 ZINC000257270024 571321764 /nfs/dbraw/zinc/32/17/64/571321764.db2.gz MSMQPRYSLPMUJT-OAHLLOKOSA-N 0 2 358.398 1.555 40 0 FDABLN Cc1nonc1CC(=O)N1CCC[C@H](c2cc3nc(C)cc(=O)n3[nH]2)C1 ZINC000100137880 209209125 /nfs/dbraw/zinc/20/91/25/209209125.db2.gz QRBMBLKBKBXKJF-LBPRGKRZSA-N 0 2 356.386 1.383 40 0 FDABLN O=C([O-])CCCC(=O)NCC1(O)CCN(c2cc[nH+]c3ccncc32)CC1 ZINC000257283158 132296332 /nfs/dbraw/zinc/29/63/32/132296332.db2.gz OWXUWFMEGQKGJP-UHFFFAOYSA-N 0 2 372.425 1.332 40 0 FDABLN CCc1c(C)nc2cc([C@H]3CCCN3C(=O)Cn3cc[nH+]c3)[n-]n2c1=O ZINC000012221274 518596133 /nfs/dbraw/zinc/59/61/33/518596133.db2.gz CQGOOCSXAZPOBN-OAHLLOKOSA-N 0 2 354.414 1.866 40 0 FDABLN CC(C)c1ccc(Cc2n[n-]c(NCC[NH+]3CCOCC3)nc2=O)cc1 ZINC000022996389 518924890 /nfs/dbraw/zinc/92/48/90/518924890.db2.gz WYXOFUYYJGQHAB-UHFFFAOYSA-N 0 2 357.458 1.623 40 0 FDABLN CCn1cc(C(=O)N2CCC[C@H](c3[nH]ncc3S(C)(=O)=O)C2)cn1 ZINC000072369568 522224487 /nfs/dbraw/zinc/22/44/87/522224487.db2.gz KYTXHMOEHKIXSF-NSHDSACASA-N 0 2 351.432 1.049 40 0 FDABLN O=C(NC[C@H]1C[C@@H]2CC[N@@H+]1C[C@@H]2C[NH+]1CCOCC1)Nc1ccccc1 ZINC000095252490 525026605 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