smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000003913909 552421799 /nfs/dbraw/zinc/42/17/99/552421799.db2.gz KMSKQZKKOZQFFG-HSUXVGOQSA-N 1 0 627.643 1.552 50 10 in-man KDCARO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1 ZINC000003917708 552422303 /nfs/dbraw/zinc/42/23/03/552422303.db2.gz STQGQHZAVUOBTE-VGBVRHCVSA-N 1 0 527.526 1.029 50 10 biogenic,fda KDCARO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1 ZINC000009232419 553223631 /nfs/dbraw/zinc/22/36/31/553223631.db2.gz STQGQHZAVUOBTE-QTMANNMUSA-N 1 0 527.526 1.029 50 10 investigational KDCARO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1 ZINC000009232421 553223614 /nfs/dbraw/zinc/22/36/14/553223614.db2.gz STQGQHZAVUOBTE-TYHGLCHBSA-N 1 0 527.526 1.029 50 10 KDCARO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000014087429 553500430 /nfs/dbraw/zinc/50/04/30/553500430.db2.gz KMSKQZKKOZQFFG-YXRRJAAWSA-N 1 0 627.643 1.552 50 10 investigational KDCARO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@@H](C)O1 ZINC000014806497 553520704 /nfs/dbraw/zinc/52/07/04/553520704.db2.gz STQGQHZAVUOBTE-YLNAWMKSSA-N 1 0 527.526 1.029 50 10 investigational KDCARO O=C1Nc2ccccc2[C@@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000015958930 553546522 /nfs/dbraw/zinc/54/65/22/553546522.db2.gz ZQPXWJIOSBNZKO-CKXGOFNASA-N 1 0 513.506 1.990 50 10 biogenic KDCARO O=C1Nc2ccccc2[C@@]12[NH2+][C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000015958931 553546557 /nfs/dbraw/zinc/54/65/57/553546557.db2.gz ZQPXWJIOSBNZKO-HUDHWQHISA-N 1 0 513.506 1.990 50 10 biogenic KDCARO O=C1Nc2ccccc2[C@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000015958932 553546578 /nfs/dbraw/zinc/54/65/78/553546578.db2.gz ZQPXWJIOSBNZKO-VLRVBGRWSA-N 1 0 513.506 1.990 50 10 biogenic KDCARO O=C1Nc2ccccc2[C@]12[NH2+][C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000015958933 553546576 /nfs/dbraw/zinc/54/65/76/553546576.db2.gz ZQPXWJIOSBNZKO-JFRXHZBCSA-N 1 0 513.506 1.990 50 10 biogenic KDCARO COc1ccc(N2CC[NH+](CCCNC(=O)CCNC(=O)Cn3ccc4ccccc4c3=O)CC2)cc1 ZINC000020104695 553689118 /nfs/dbraw/zinc/68/91/18/553689118.db2.gz NCRLTNSWJJFVMZ-UHFFFAOYSA-N 1 0 505.619 1.845 50 10 KDCARO C[NH+]1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCO)CC4)c2)CC1 ZINC000043196885 554297805 /nfs/dbraw/zinc/29/78/05/554297805.db2.gz QHLVBNKYJGBCQJ-UHFFFAOYSA-N 1 0 532.527 1.924 50 10 in-vitro KDCARO COc1c(O)c(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000079193178 553668654 /nfs/dbraw/zinc/66/86/54/553668654.db2.gz YJGFOEMLJCZCLE-IRPRPKMMSA-N 1 0 592.645 1.707 50 10 biogenic KDCARO COc1c(O)c(C[NH+]2CCC(Cc3ccccc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000085874732 553688510 /nfs/dbraw/zinc/68/85/10/553688510.db2.gz CWRHIBCQSUKTCK-AFOYLGMVSA-N 1 0 515.559 1.254 50 10 biogenic KDCARO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](C)O1 ZINC000095749871 553713235 /nfs/dbraw/zinc/71/32/35/553713235.db2.gz STQGQHZAVUOBTE-MJBWQQDNSA-N 1 0 527.526 1.029 50 10 investigational KDCARO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@H](O)[C@@H](C)O1 ZINC000105414985 562825237 /nfs/dbraw/zinc/82/52/37/562825237.db2.gz STQGQHZAVUOBTE-XSVJFENOSA-N 1 0 527.526 1.029 50 10 investigational KDCARO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@H](O)[C@@H](C)O1 ZINC000105414987 562825217 /nfs/dbraw/zinc/82/52/17/562825217.db2.gz STQGQHZAVUOBTE-YOIZVKKVSA-N 1 0 527.526 1.029 50 10 KDCARO C[NH+](C)CCOC(=O)CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)OCC[NH+](C)C)C2=O)SC1=S ZINC000139070064 571452831 /nfs/dbraw/zinc/45/28/31/571452831.db2.gz GZWYTPGFLHCIAW-ISLYRVAYSA-N 1 0 576.788 1.689 50 10 KDCARO COc1c(O)c(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O ZINC000170621999 1066348445 /nfs/dbraw/zinc/34/84/45/1066348445.db2.gz YJGFOEMLJCZCLE-VZDGRSKNSA-N 1 0 592.645 1.707 50 10 KDCARO COc1c(O)c(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O ZINC000170622000 1066348285 /nfs/dbraw/zinc/34/82/85/1066348285.db2.gz YJGFOEMLJCZCLE-QTEOSMIKSA-N 1 0 592.645 1.707 50 10 KDCARO COc1c(O)c(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000170622002 1066348208 /nfs/dbraw/zinc/34/82/08/1066348208.db2.gz YJGFOEMLJCZCLE-PDYHCGRXSA-N 1 0 592.645 1.707 50 10 KDCARO COc1c(O)c(C[NH+]2CCC(Cc3ccccc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O ZINC000170622009 1066348316 /nfs/dbraw/zinc/34/83/16/1066348316.db2.gz CWRHIBCQSUKTCK-PEIMUEQGSA-N 1 0 515.559 1.254 50 10 KDCARO COc1c(O)c(C[NH+]2CCC(Cc3ccccc3)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O ZINC000170622010 1066348372 /nfs/dbraw/zinc/34/83/72/1066348372.db2.gz CWRHIBCQSUKTCK-GBTWPGOASA-N 1 0 515.559 1.254 50 10 KDCARO COc1c(O)c(C[NH+]2CCC(Cc3ccccc3)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000170622011 1066348172 /nfs/dbraw/zinc/34/81/72/1066348172.db2.gz CWRHIBCQSUKTCK-URKLEXGHSA-N 1 0 515.559 1.254 50 10 KDCARO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](C)O1 ZINC000245253921 562881584 /nfs/dbraw/zinc/88/15/84/562881584.db2.gz STQGQHZAVUOBTE-XXMUITIYSA-N 1 0 527.526 1.029 50 10 KDCARO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@@H](C)O1 ZINC000245253922 562881565 /nfs/dbraw/zinc/88/15/65/562881565.db2.gz STQGQHZAVUOBTE-YVFUDADCSA-N 1 0 527.526 1.029 50 10 KDCARO