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@H](Nc1ccc(C(N)=O)cc1)c1cc(Br)ccc1[O-] ZINC000019911519 212082863 /nfs/dbraw/zinc/08/28/63/212082863.db2.gz BIVOLOXYMVPPCN-AWEZNQCLSA-N -1 3 349.228 3.817 10 10 EHCEHM Cc1nnc([C@H](N[C@@H](C)c2cc(Cl)ccc2[O-])c2ccccc2)[nH]1 ZINC000185324202 1032394307 /nfs/dbraw/zinc/39/43/07/1032394307.db2.gz IZHLYXCFUTZIDG-APPDUMDISA-N -1 3 342.830 3.912 10 10 EHCEHM Cc1nc([C@H](NCc2cc(Cl)ccc2[O-])c2ccccc2F)no1 ZINC000114773559 1029746142 /nfs/dbraw/zinc/74/61/42/1029746142.db2.gz ZRPGKIPNYHNZCL-MRXNPFEDSA-N -1 3 347.777 3.755 10 10 EHCEHM CC(=O)c1cc(F)cc(CN2CCC(c3nc(C)cs3)CC2)c1[O-] ZINC000079407770 1029638443 /nfs/dbraw/zinc/63/84/43/1029638443.db2.gz LRFWLWHMTOKKHW-UHFFFAOYSA-N -1 3 348.443 3.878 10 10 EHCEHM [O-]c1c([C@@H](Nc2ccccn2)c2ccccn2)ccc2cccnc21 ZINC000019843009 202024083 /nfs/dbraw/zinc/02/40/83/202024083.db2.gz ODYWXTWUNZPEGJ-LJQANCHMSA-N -1 3 328.375 3.932 10 10 EHCEHM COc1cccc(-c2ccc([O-])c(CN(C)[C@H](C)c3ccon3)c2)n1 ZINC000014971309 563769130 /nfs/dbraw/zinc/76/91/30/563769130.db2.gz MSEHSPKEUAFBDI-CYBMUJFWSA-N -1 3 339.395 3.644 10 10 EHCEHM CC(C)c1nc2n(n1)CCC[C@H]2N[C@@H](C)c1cc(Cl)ccc1[O-] ZINC000185683755 1035510794 /nfs/dbraw/zinc/51/07/94/1035510794.db2.gz UQIFZVHKVSFJLC-SMDDNHRTSA-N -1 3 334.851 3.946 10 10 EHCEHM CC(=O)c1cc(F)cc(CN2CCC[C@H]2c2csc(C)n2)c1[O-] ZINC000189832191 1140366271 /nfs/dbraw/zinc/36/62/71/1140366271.db2.gz FENJUSJZSTYSGY-INIZCTEOSA-N -1 3 334.416 3.836 10 10 EHCEHM Cc1nnc([C@@H](N[C@@H](C)c2cc(Cl)ccc2[O-])c2ccccc2)[nH]1 ZINC000185324220 1032394161 /nfs/dbraw/zinc/39/41/61/1032394161.db2.gz IZHLYXCFUTZIDG-GTNSWQLSSA-N -1 3 342.830 3.912 10 10 EHCEHM COc1ccc(-c2coc3c(C)c([O-])c(CN(C)C)cc3c2=O)cc1 ZINC000094993463 218271438 /nfs/dbraw/zinc/27/14/38/218271438.db2.gz HBFPFMBBVQQTLD-UHFFFAOYSA-N -1 3 339.391 3.544 10 10 EHCEHM Cc1nnc([C@@H](N[C@H](C)c2cc(Cl)ccc2[O-])c2ccccc2)[nH]1 ZINC000185324253 1032393654 /nfs/dbraw/zinc/39/36/54/1032393654.db2.gz IZHLYXCFUTZIDG-DIFFPNOSSA-N -1 3 342.830 3.912 10 10 EHCEHM O=c1c(C=Nc2ccc(Cl)cc2)c[n-]n1-c1cccc(Cl)n1 ZINC000100401412 219098089 /nfs/dbraw/zinc/09/80/89/219098089.db2.gz GLVSNLIXWFTYMG-CSKARUKUSA-N -1 3 333.178 3.717 10 10 EHCEHM CC(C)c1nc2n(n1)CCC[C@@H]2N[C@@H](C)c1cc(Cl)ccc1[O-] ZINC000185683738 1035511805 /nfs/dbraw/zinc/51/18/05/1035511805.db2.gz UQIFZVHKVSFJLC-FZMZJTMJSA-N -1 3 334.851 3.946 10 10 EHCEHM Cc1nnc([C@H](N[C@H](C)c2cc(Cl)ccc2[O-])c2ccccc2)[nH]1 ZINC000185324234 1032392964 /nfs/dbraw/zinc/39/29/64/1032392964.db2.gz IZHLYXCFUTZIDG-PIGZYNQJSA-N -1 3 342.830 3.912 10 10 EHCEHM Cc1nc([C@@H](NCc2cc(Cl)ccc2[O-])c2ccccc2F)no1 ZINC000114773561 1029746538 /nfs/dbraw/zinc/74/65/38/1029746538.db2.gz ZRPGKIPNYHNZCL-INIZCTEOSA-N -1 3 347.777 3.755 10 10 EHCEHM Cc1c(C)c(Br)c2c(c1[O-])C(=O)c1ccccc1C2=O ZINC000006184282 563560505 /nfs/dbraw/zinc/56/05/05/563560505.db2.gz HOCSLNDHBCLCQH-UHFFFAOYSA-N -1 3 331.165 3.547 10 10 EHCEHM CC(C)c1nc2n(n1)CCC[C@@H]2N[C@H](C)c1cc(Cl)ccc1[O-] ZINC000185683772 1035510679 /nfs/dbraw/zinc/51/06/79/1035510679.db2.gz UQIFZVHKVSFJLC-RISCZKNCSA-N -1 3 334.851 3.946 10 10 EHCEHM CC[C@H]1CN(Cc2ccc(OC)cc2[O-])Cc2cc(OC)ccc2O1 ZINC000011871606 211261087 /nfs/dbraw/zinc/26/10/87/211261087.db2.gz GFPDMHXAOFCPMU-INIZCTEOSA-N -1 3 343.423 3.583 10 10 EHCEHM CC[C@@H](Nc1ccc(C(N)=O)cc1)c1cc(Br)ccc1[O-] ZINC000019911516 212082941 /nfs/dbraw/zinc/08/29/41/212082941.db2.gz BIVOLOXYMVPPCN-CQSZACIVSA-N -1 3 349.228 3.817 10 10 EHCEHM [O-]c1ccc(Br)cc1[C@H]1CC(c2ccc(F)cc2)=NN1 ZINC000020390585 212124901 /nfs/dbraw/zinc/12/49/01/212124901.db2.gz UYSHLKFHKDSKAR-CQSZACIVSA-N -1 3 335.176 3.733 10 10 EHCEHM CC(C)c1nc2n(n1)CCC[C@H]2N[C@H](C)c1cc(Cl)ccc1[O-] ZINC000185683793 1035511695 /nfs/dbraw/zinc/51/16/95/1035511695.db2.gz UQIFZVHKVSFJLC-BXUZGUMPSA-N -1 3 334.851 3.946 10 10 EHCEHM [O-]c1ccc(Cl)cc1CNCc1ncc(-c2ccccc2)cn1 ZINC000185865356 1035552871 /nfs/dbraw/zinc/55/28/71/1035552871.db2.gz GDYXOEJLZJHMTB-UHFFFAOYSA-N -1 3 325.799 3.792 10 10 EHCEHM CC[C@@H]1CN(Cc2ccc(OC)cc2[O-])Cc2cc(OC)ccc2O1 ZINC000011871605 211260872 /nfs/dbraw/zinc/26/08/72/211260872.db2.gz GFPDMHXAOFCPMU-MRXNPFEDSA-N -1 3 343.423 3.583 10 10 EHCEHM COc1cc(Cl)cc(C[N@H+](CCC(=O)[O-])Cc2ccccc2)c1[O-] ZINC000692415542 976456591 /nfs/dbraw/zinc/45/65/91/976456591.db2.gz PGINHFGWDHSLLJ-UHFFFAOYSA-N -1 3 349.814 3.531 10 10 EHCEHM COc1cc(Cl)cc(C[N@@H+](CCC(=O)[O-])Cc2ccccc2)c1[O-] ZINC000692415542 976456594 /nfs/dbraw/zinc/45/65/94/976456594.db2.gz PGINHFGWDHSLLJ-UHFFFAOYSA-N -1 3 349.814 3.531 10 10 EHCEHM COc1cccc(-c2ccc([O-])c(CN(C)[C@@H](C)c3ccon3)c2)n1 ZINC000014971305 563769060 /nfs/dbraw/zinc/76/90/60/563769060.db2.gz MSEHSPKEUAFBDI-ZDUSSCGKSA-N -1 3 339.395 3.644 10 10 EHCEHM [O-]c1c([C@H](Nc2ccccn2)c2ccccn2)ccc2cccnc21 ZINC000019843011 212075489 /nfs/dbraw/zinc/07/54/89/212075489.db2.gz ODYWXTWUNZPEGJ-IBGZPJMESA-N -1 3 328.375 3.932 10 10 EHCEHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2ccc(F)cc2)=NN1 ZINC000020390580 212125010 /nfs/dbraw/zinc/12/50/10/212125010.db2.gz UYSHLKFHKDSKAR-AWEZNQCLSA-N -1 3 335.176 3.733 10 10 EHCEHM [O-]c1ccc(-c2nc3ccccc3s2)cc1CN1CCOCC1 ZINC000019865118 212077104 /nfs/dbraw/zinc/07/71/04/212077104.db2.gz SUGAZOFQDFOZSS-UHFFFAOYSA-N -1 3 326.421 3.501 10 10 EHCEHM