smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(CN2CC[NH+](C)CC2)cc(-c2ccccc2F)n1-c1ccc(F)cc1 ZINC000036471942 205018184 /nfs/dbraw/zinc/01/81/84/205018184.db2.gz UYNMCSUNBARPIQ-UHFFFAOYSA-N 1 0 381.470 4.478 1 10 GICFRO CCC[N+]1(C)CCc2c3ccc4cc(O)c(OC)cc4c3c(OC)c(O)c2C1 ZINC000040872467 205074516 /nfs/dbraw/zinc/07/45/16/205074516.db2.gz ODAZWJAXDUSDPO-UHFFFAOYSA-O 1 0 382.480 4.334 1 10 in-vivo GICFRO COc1cccc(O)c1C[N@@H+]1CC[C@@]2(C1)CCCN(Cc1ccc(F)cc1)C2 ZINC000055198807 205145089 /nfs/dbraw/zinc/14/50/89/205145089.db2.gz JDDWQQMMYFXZHN-QHCPKHFHSA-N 1 0 384.495 4.028 1 10 GICFRO Cc1c(CN2CC[NH+](C)CC2)cc(-c2ccc(F)cc2)n1-c1ccccc1F ZINC000036471724 205017291 /nfs/dbraw/zinc/01/72/91/205017291.db2.gz VGUVTUBIOVHTDJ-UHFFFAOYSA-N 1 0 381.470 4.478 1 10 GICFRO O=C(N[C@H]1CCCC[N@@H+](Cc2ccccc2O)C1)c1ccc(Cl)c(Cl)c1 ZINC000045228891 205093584 /nfs/dbraw/zinc/09/35/84/205093584.db2.gz QZZFLIHUQDLOIR-INIZCTEOSA-N 1 0 393.314 4.484 1 10 GICFRO Cc1ccsc1C(=O)Nc1cc(C[NH+]2CCCC2)c([O-])c(C[NH+]2CCCC2)c1 ZINC000028765420 204880344 /nfs/dbraw/zinc/88/03/44/204880344.db2.gz UIMYOGGUEFVLGB-UHFFFAOYSA-N 1 0 399.560 4.206 1 10 GICFRO Oc1ccccc1C[NH2+]C[C@@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000045187207 205092021 /nfs/dbraw/zinc/09/20/21/205092021.db2.gz CGQJRJPTOKWVIG-OAHLLOKOSA-N 1 0 379.300 4.253 1 10 GICFRO Cc1ccc(/C=C/C(=O)Nc2ccc3nc(N(C)CC[NH+](C)C)ccc3c2)cc1 ZINC000013671942 221280327 /nfs/dbraw/zinc/28/03/27/221280327.db2.gz GEGLJDPEPGLWCZ-NTEUORMPSA-N 1 0 388.515 4.193 1 10 GICFRO CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1N ZINC000005138691 204113682 /nfs/dbraw/zinc/11/36/82/204113682.db2.gz RQPPMOXSZXIXKM-UHFFFAOYSA-N 1 0 378.457 4.085 1 10 GICFRO Oc1ccc(-c2ccnc3cc(Cl)ccc32)cc1C[NH2+][C@H]1CN2CCC1CC2 ZINC000023363270 207276057 /nfs/dbraw/zinc/27/60/57/207276057.db2.gz SXBXITHAUKZVFU-QFIPXVFZSA-N 1 0 393.918 4.445 1 10 GICFRO Oc1ccccc1C[NH+]1CCN(c2nc(-c3ccccc3)nc3ccccc32)CC1 ZINC000095596054 136182469 /nfs/dbraw/zinc/18/24/69/136182469.db2.gz VVGLTCJXKALBSL-UHFFFAOYSA-N 1 0 396.494 4.325 1 10 GICFRO NC(=O)N1CCN(c2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)CC1 ZINC000026844380 207318655 /nfs/dbraw/zinc/31/86/55/207318655.db2.gz LLDFHFQSCAKLEJ-UHFFFAOYSA-N 1 0 397.482 4.332 1 10 GICFRO COc1c2c3c(c(Cl)c1OC)CC[N@@H+](C)C[C@@H]3CN2c1ccc(F)cc1 ZINC000028087636 207334558 /nfs/dbraw/zinc/33/45/58/207334558.db2.gz ZLEMKTFXPSIGOM-GFCCVEGCSA-N 1 0 376.859 4.220 1 10 GICFRO CCC[N@H+](CCc1ccc(O)cc1)[C@@H]1CCc2cc(O)c(O)c(Cl)c2C1 ZINC000029347541 207361455 /nfs/dbraw/zinc/36/14/55/207361455.db2.gz ARGKWWCVRZVNHO-MRXNPFEDSA-N 1 0 375.896 4.269 1 10 GICFRO CCC[N@H+](CCc1ccc(O)cc1)[C@H]1CCc2cc(O)c(O)c(Cl)c2C1 ZINC000029347545 207361351 /nfs/dbraw/zinc/36/13/51/207361351.db2.gz ARGKWWCVRZVNHO-INIZCTEOSA-N 1 0 375.896 4.269 1 10 GICFRO CCC[N@+]1(C)CCc2c3ccc4cc(O)c(OC)cc4c3c(OC)c(O)c2C1 ZINC000253806697 717168840 /nfs/dbraw/zinc/16/88/40/717168840.db2.gz ODAZWJAXDUSDPO-XMMPIXPASA-O 1 0 382.480 4.334 1 10 GICFRO Cc1cc([C@@H]2NC(=[NH2+])Nc3nc4ccccc4n32)c(C)n1-c1ccccc1Cl ZINC000013124421 210052438 /nfs/dbraw/zinc/05/24/38/210052438.db2.gz IWKXWQKHGSBHIQ-LJQANCHMSA-N 1 0 390.878 4.194 3 10 GICFRO Cc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(N)ccc21 ZINC000026847003 210507663 /nfs/dbraw/zinc/50/76/63/210507663.db2.gz NDKFTGZTWXRXKS-UHFFFAOYSA-N 1 0 392.484 4.394 1 10 GICFRO CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[n+](C)c3ccccc32)cc1 ZINC000169334184 211635940 /nfs/dbraw/zinc/63/59/40/211635940.db2.gz PJFGHQSUZHTFMM-UHFFFAOYSA-O 1 0 392.504 4.323 1 10 GICFRO C[NH+]1CCN(c2ccc([C@@H]3c4ccc(O)cc4CCN3c3ccccc3)cc2)CC1 ZINC000012353858 221183899 /nfs/dbraw/zinc/18/38/99/221183899.db2.gz DGNQTZLLWXMKLT-AREMUKBSSA-N 1 0 399.538 4.296 1 10 GICFRO COc1ccc([C@H](c2c(O)ccc3ccccc32)[NH+]2CCC(O)CC2)cc1OC ZINC000072178821 222217349 /nfs/dbraw/zinc/21/73/49/222217349.db2.gz DMAKOHLBOCXMCN-XMMPIXPASA-N 1 0 393.483 4.109 1 10 GICFRO C[NH2+]Cc1ccc(CCc2c(/C=C/c3ccc(O)c(O)c3)ccc(O)c2O)cc1 ZINC000085569239 291137142 /nfs/dbraw/zinc/13/71/42/291137142.db2.gz NKWJLYXLHKAGQA-RMKNXTFCSA-N 1 0 391.467 4.184 1 10 biogenic,in-vitro GICFRO CC(=O)OC1CC[NH+]([C@@H](c2ccccn2)c2c(O)ccc3ccccc32)CC1 ZINC000072181115 222216967 /nfs/dbraw/zinc/21/69/67/222216967.db2.gz BLQKRSAKNXRTJD-QHCPKHFHSA-N 1 0 376.456 4.057 1 10 GICFRO CC(=O)OC1CC[NH+]([C@H](c2ccccn2)c2c(O)ccc3ccccc32)CC1 ZINC000072181116 222217398 /nfs/dbraw/zinc/21/73/98/222217398.db2.gz BLQKRSAKNXRTJD-HSZRJFAPSA-N 1 0 376.456 4.057 1 10 GICFRO CCC[N@@+]1(C)CCc2c3ccc4cc(O)c(OC)cc4c3c(OC)c(O)c2C1 ZINC000253806693 717168776 /nfs/dbraw/zinc/16/87/76/717168776.db2.gz ODAZWJAXDUSDPO-DEOSSOPVSA-O 1 0 382.480 4.334 1 10 GICFRO C[C@H](C[NH+](C)C)Oc1cc2oc3c(c2cc1Cl)C(=O)c1ccccc1C3=O ZINC000028713988 221682960 /nfs/dbraw/zinc/68/29/60/221682960.db2.gz YZDUWZIPARTLNH-LLVKDONJSA-N 1 0 383.831 4.191 1 10 GICFRO O=C1Nc2ccc(N3CC[NH2+]CC3)cc2Cc2cc(-c3ccc(Cl)cc3)oc21 ZINC000082158225 136174305 /nfs/dbraw/zinc/17/43/05/136174305.db2.gz FUZHDIGYHQYSHU-UHFFFAOYSA-N 1 0 393.874 4.166 1 10 GICFRO COc1ccc([C@@H](c2c(O)ccc3ccccc32)[NH+]2CCC(O)CC2)cc1OC ZINC000072178820 222216872 /nfs/dbraw/zinc/21/68/72/222216872.db2.gz DMAKOHLBOCXMCN-DEOSSOPVSA-N 1 0 393.483 4.109 1 10 GICFRO CC(=O)OC1CC[NH+]([C@H](c2ccncc2)c2c(O)ccc3ccccc32)CC1 ZINC000072181114 222217436 /nfs/dbraw/zinc/21/74/36/222217436.db2.gz IUNJNJLAQZONJW-HSZRJFAPSA-N 1 0 376.456 4.057 1 10 GICFRO C[N@@H+]1[C@@H]2CC[C@H]1[C@@H](C(=O)OCCc1ccc(N)cc1)[C@@H](c1ccc(Cl)cc1)C2 ZINC000056727920 222027169 /nfs/dbraw/zinc/02/71/69/222027169.db2.gz VUMBHSIUPKOPEK-CZYKHXBRSA-N 1 0 398.934 4.274 1 10 GICFRO COc1ccc2[nH+]c3ccc(COC(=O)c4ccc(F)cc4)cc3c(N)c2c1 ZINC000058575851 222054876 /nfs/dbraw/zinc/05/48/76/222054876.db2.gz TXKGRARMNWHSSZ-UHFFFAOYSA-N 1 0 376.387 4.475 1 10 GICFRO CN1OC[C@@H]2C[N@H+](Cc3ccccc3)[C@H](c3ccc(N4CCCCC4)cc3)C[C@@H]21 ZINC000072138167 222211523 /nfs/dbraw/zinc/21/15/23/222211523.db2.gz CREYTWBAYDDQNK-HVCNVCAESA-N 1 0 391.559 4.486 3 10 GICFRO