smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@@](C)(C1CC[NH2+]CC1)[C@H](OC(=O)[C@]1(C)O[C@@H]1C)C3 ZINC000085594152 291348124 /nfs/dbraw/zinc/34/81/24/291348124.db2.gz WSPXTELNVHBSFN-YHXZVLJRSA-N 1 2 443.496 2.589 1 30 biogenic,in-vitro IFEFLO CC(C)c1[nH+]c2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1 ZINC000029038058 563071647 /nfs/dbraw/zinc/07/16/47/563071647.db2.gz IYGKJIOIZXNZOC-RBUKOAKNSA-N 1 2 436.512 2.848 1 30 IFEFLO C[C@]([NH3+])(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000095561943 563182503 /nfs/dbraw/zinc/18/25/03/563182503.db2.gz OPJOTQHGJKBGGA-KRWDZBQOSA-N 1 2 429.395 2.846 1 30 IFEFLO CC(=O)c1ccc(OCCC[N@@H+]2CC[C@H](NS(=O)(=O)c3ccc(C#N)cc3)C2)cc1 ZINC000013859880 563012404 /nfs/dbraw/zinc/01/24/04/563012404.db2.gz DIEXZKWJXAPYGJ-FQEVSTJZSA-N 1 2 427.526 2.583 1 30 IFEFLO CC(=O)c1ccc(OCCC[N@H+]2CC[C@H](NS(=O)(=O)c3ccc(C#N)cc3)C2)cc1 ZINC000013859880 563012406 /nfs/dbraw/zinc/01/24/06/563012406.db2.gz DIEXZKWJXAPYGJ-FQEVSTJZSA-N 1 2 427.526 2.583 1 30 IFEFLO [NH3+]CCCOc1ccc(C/C(=N/O)C(=O)NCCc2ccccc2)cc1Br ZINC000028570244 563059026 /nfs/dbraw/zinc/05/90/26/563059026.db2.gz XQESUXBQRAOEFL-MOHJPFBDSA-N 1 2 434.334 2.908 1 30 IFEFLO O=C1/C(=N\NC(=S)NCc2ccccc2)c2cc(F)ccc2N1C[NH+]1CCCCC1 ZINC000028651502 563061121 /nfs/dbraw/zinc/06/11/21/563061121.db2.gz NCCOGODLKCSMGD-QQTULTPQSA-N 1 2 425.533 2.984 1 30 IFEFLO N#Cc1cccc(C[NH+]2CCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)c1 ZINC000095584936 563188717 /nfs/dbraw/zinc/18/87/17/563188717.db2.gz CBCOLKMUKHAUET-UHFFFAOYSA-N 1 2 434.584 2.925 1 30 IFEFLO O=C1/C(=N\NC(=S)NC2CCCCC2)c2cc([N+](=O)[O-])ccc2N1C[NH+]1CCCCC1 ZINC000028651549 563061137 /nfs/dbraw/zinc/06/11/37/563061137.db2.gz CICLZFIOEALIOG-NMWGTECJSA-N 1 2 444.561 2.886 1 30 IFEFLO CC(C)C[N@@H+]1CC[C@@](C#N)(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)C1 ZINC000028817766 563064852 /nfs/dbraw/zinc/06/48/52/563064852.db2.gz GXRFUGPTAKJZGL-QPPBQGQZSA-N 1 2 432.609 2.562 1 30 IFEFLO CC(C)C[N@H+]1CC[C@@](C#N)(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)C1 ZINC000028817766 563064854 /nfs/dbraw/zinc/06/48/54/563064854.db2.gz GXRFUGPTAKJZGL-QPPBQGQZSA-N 1 2 432.609 2.562 1 30 IFEFLO C=CCNC(=O)[C@@H](N(CCCn1cc[nH+]c1)C(=O)c1cccnc1)C(Cl)(Cl)Cl ZINC000028953187 563069899 /nfs/dbraw/zinc/06/98/99/563069899.db2.gz YXWRRTMRSWZWSA-OAHLLOKOSA-N 1 2 444.750 2.852 1 30 IFEFLO C=CCNC(=O)[C@H](N(CCCn1cc[nH+]c1)C(=O)c1cccnc1)C(Cl)(Cl)Cl ZINC000028953185 563069925 /nfs/dbraw/zinc/06/99/25/563069925.db2.gz YXWRRTMRSWZWSA-HNNXBMFYSA-N 1 2 444.750 2.852 1 30 IFEFLO C[C@H]1CN(c2[nH+]cnc3[nH]ccc32)CCN1C(=NC#N)Nc1cccc(Br)c1 ZINC000045284011 563128019 /nfs/dbraw/zinc/12/80/19/563128019.db2.gz ZQWSKCMUBPPXNS-ZDUSSCGKSA-N 1 2 439.321 2.989 1 30 IFEFLO C[C@H](NC=CC=[NH+][C@@H](C)C(=O)OCc1ccc(O)cc1)C(=O)OCc1ccc(O)cc1 ZINC000045338927 563131781 /nfs/dbraw/zinc/13/17/81/563131781.db2.gz HBLSOHUXOQYYTK-CCIAPPDJSA-N 1 2 426.469 2.836 1 30 IFEFLO COc1nc(Nc2ccc(C#N)c(OCC=C(C)C)c2)nc(OCC[NH+]2CCOCC2)n1 ZINC000096911486 563197864 /nfs/dbraw/zinc/19/78/64/563197864.db2.gz NCVKKTGQDWREFC-UHFFFAOYSA-N 1 2 440.504 2.551 1 30 IFEFLO C(=NNC1=NCCCN1)c1c2ccccc2c(C=NNC2=[NH+]CCCN2)c2ccccc12 ZINC000027559946 563044113 /nfs/dbraw/zinc/04/41/13/563044113.db2.gz QXAZWDRIKVHWEM-CMNXJCJSSA-N 1 2 426.528 2.539 1 30 IFEFLO CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[N@H+](Cc2cccc(C#N)c2)CCO1 ZINC000027706276 563045594 /nfs/dbraw/zinc/04/55/94/563045594.db2.gz JFPUDWVZCIJBJR-KRWDZBQOSA-N 1 2 428.920 2.823 1 30 IFEFLO CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[N@@H+](Cc2cccc(C#N)c2)CCO1 ZINC000027706276 563045596 /nfs/dbraw/zinc/04/55/96/563045596.db2.gz JFPUDWVZCIJBJR-KRWDZBQOSA-N 1 2 428.920 2.823 1 30 IFEFLO N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCOCC[NH+]4CCOCC4)cc2-3)cn1 ZINC000028951621 563069716 /nfs/dbraw/zinc/06/97/16/563069716.db2.gz BJJMRIXZKWADIS-UHFFFAOYSA-N 1 2 431.496 2.642 1 30 IFEFLO N#Cc1ccc(-c2[nH]nc3c2Cc2ccc(OCCOCC[NH+]4CCOCC4)cc2-3)cn1 ZINC000028951621 563069717 /nfs/dbraw/zinc/06/97/17/563069717.db2.gz BJJMRIXZKWADIS-UHFFFAOYSA-N 1 2 431.496 2.642 1 30 IFEFLO N#Cc1ccc(COC(=O)[C@H]2C[C@]3(C[NH2+]2)C(=O)Nc2ccccc23)cc1Br ZINC000095579138 563186890 /nfs/dbraw/zinc/18/68/90/563186890.db2.gz DJYALAFSFGHFLN-YLJYHZDGSA-N 1 2 426.270 2.616 1 30 in-vitro IFEFLO CC1(C)SCCCN(S(=O)(=O)c2ccc(Oc3cc[nH+]cc3)cc2)[C@H]1C(=O)NO ZINC000013801780 563007892 /nfs/dbraw/zinc/00/78/92/563007892.db2.gz GAQJSKIBXSLAJK-KRWDZBQOSA-N 1 2 437.543 2.654 1 30 IFEFLO CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[N@H+](Cc2cccc(C#N)c2)CCO1 ZINC000027706271 563045522 /nfs/dbraw/zinc/04/55/22/563045522.db2.gz JFPUDWVZCIJBJR-QGZVFWFLSA-N 1 2 428.920 2.823 1 30 IFEFLO CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[N@@H+](Cc2cccc(C#N)c2)CCO1 ZINC000027706271 563045523 /nfs/dbraw/zinc/04/55/23/563045523.db2.gz JFPUDWVZCIJBJR-QGZVFWFLSA-N 1 2 428.920 2.823 1 30 IFEFLO COc1ncccc1COC(=O)N1CCN(Cc2c[nH+]cn2Cc2ccc(C#N)cc2)CC1 ZINC000013444532 562986734 /nfs/dbraw/zinc/98/67/34/562986734.db2.gz NMPOEHMYTSFAOT-UHFFFAOYSA-N 1 2 446.511 2.661 1 30 IFEFLO C[C@@H]1CN(c2[nH+]cnc3[nH]ccc32)CCN1C(=NC#N)Nc1cccc(Br)c1 ZINC000045284009 563128012 /nfs/dbraw/zinc/12/80/12/563128012.db2.gz ZQWSKCMUBPPXNS-CYBMUJFWSA-N 1 2 439.321 2.989 1 30 IFEFLO CN(C)c1cc(Cc2ccc(C(=O)N[C@@H]3CCOC[C@@H]3C(=O)NO)cc2)c2ccccc2[nH+]1 ZINC000028821965 563065572 /nfs/dbraw/zinc/06/55/72/563065572.db2.gz NNFVDZPMKBJSBI-RBBKRZOGSA-N 1 2 448.523 2.532 1 30 IFEFLO Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@@](C)(C1CC[NH2+]CC1)[C@H](OC(=O)[C@@]1(C)O[C@@H]1C)C3 ZINC000085594150 291348168 /nfs/dbraw/zinc/34/81/68/291348168.db2.gz WSPXTELNVHBSFN-ZLWWUYCKSA-N 1 2 443.496 2.589 1 30 biogenic,in-vitro IFEFLO N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CC[N@@H+](C2CCCC2)C1 ZINC000028817768 563064755 /nfs/dbraw/zinc/06/47/55/563064755.db2.gz NFGCYTJQRIUGBZ-BWKNWUBXSA-N 1 2 444.620 2.849 1 30 IFEFLO N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CC[N@H+](C2CCCC2)C1 ZINC000028817768 563064756 /nfs/dbraw/zinc/06/47/56/563064756.db2.gz NFGCYTJQRIUGBZ-BWKNWUBXSA-N 1 2 444.620 2.849 1 30 IFEFLO CC(C)c1[nH+]c2ccccn2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1 ZINC000029127201 563074865 /nfs/dbraw/zinc/07/48/65/563074865.db2.gz MMRITKOLOPLQTB-RBUKOAKNSA-N 1 2 436.512 2.689 1 30 IFEFLO CNc1cc(COc2ccc(C[C@]3(C(N)=O)C[C@@H]3C(=O)NO)cc2F)c2ccccc2[nH+]1 ZINC000040893889 563110253 /nfs/dbraw/zinc/11/02/53/563110253.db2.gz QMSQXOQMJJNFQO-MWTRTKDXSA-N 1 2 438.459 2.534 1 30 IFEFLO NC(=[NH2+])NC(=O)c1ccc(C2CCN(C(=O)c3ccc(O)cc3)CC2)c(C(F)(F)F)c1 ZINC000095556312 563181572 /nfs/dbraw/zinc/18/15/72/563181572.db2.gz VJPXKQFVZCUMDB-UHFFFAOYSA-N 1 2 434.418 2.844 1 30 IFEFLO C[C@@]([NH3+])(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000095562349 563182673 /nfs/dbraw/zinc/18/26/73/563182673.db2.gz OPJOTQHGJKBGGA-QGZVFWFLSA-N 1 2 429.395 2.846 1 30 IFEFLO Cn1c[nH+]cc1CN1C[C@H](N(Cc2ccccc2)S(C)(=O)=O)Cc2cc(C#N)ccc21 ZINC000028353804 563053280 /nfs/dbraw/zinc/05/32/80/563053280.db2.gz IVPSGCFSOHVCMQ-OAQYLSRUSA-N 1 2 435.553 2.685 1 30 IFEFLO Cn1c[nH+]cc1CN1C[C@@H](N(Cc2ccccc2)S(C)(=O)=O)Cc2cc(C#N)ccc21 ZINC000028353798 563053309 /nfs/dbraw/zinc/05/33/09/563053309.db2.gz IVPSGCFSOHVCMQ-NRFANRHFSA-N 1 2 435.553 2.685 1 30 IFEFLO