smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CCN(C[C@H](O)C[N@@H+]3CCCO[C@H](C[NH3+])C3)CC2)cc1 ZINC000923380504 1200975681 /nfs/dbraw/zinc/97/56/81/1200975681.db2.gz XIUPFRVGXIBOAW-AZUAARDMSA-N 2 2 378.517 0.228 20 10 GCCDLP COc1ccc(N2CCN(C[C@H](O)C[N@H+]3CCCO[C@H](C[NH3+])C3)CC2)cc1 ZINC000923380504 1200975686 /nfs/dbraw/zinc/97/56/86/1200975686.db2.gz XIUPFRVGXIBOAW-AZUAARDMSA-N 2 2 378.517 0.228 20 10 GCCDLP CC[NH+]1CCN(c2ccc(CNC(=O)CN3CC[NH2+]CC3=O)cc2F)CC1 ZINC000236998848 1193765257 /nfs/dbraw/zinc/76/52/57/1193765257.db2.gz KWJOZYDCLWVINS-UHFFFAOYSA-N 2 2 377.464 0.016 20 10 GCCDLP CN(CC[N@H+](C)C1CC[NH+](C)CC1)C(=O)c1cc(NS(C)(=O)=O)ccc1O ZINC000769842973 1202076109 /nfs/dbraw/zinc/07/61/09/1202076109.db2.gz UGPVENZDRKBARZ-UHFFFAOYSA-N 2 2 398.529 0.862 20 10 GCCDLP CN(CC[N@@H+](C)C1CC[NH+](C)CC1)C(=O)c1cc(NS(C)(=O)=O)ccc1O ZINC000769842973 1202076110 /nfs/dbraw/zinc/07/61/10/1202076110.db2.gz UGPVENZDRKBARZ-UHFFFAOYSA-N 2 2 398.529 0.862 20 10 GCCDLP Cc1cc(=O)oc2cc(O)c(C[N@H+](C)CC(=O)n3cc(C[NH3+])cnc3=N)cc12 ZINC001184360421 1205908284 /nfs/dbraw/zinc/90/82/84/1205908284.db2.gz PARWZXLMPHBQIO-UHFFFAOYSA-N 2 2 383.408 0.714 20 10 GCCDLP Cc1cc(=O)oc2cc(O)c(C[N@@H+](C)CC(=O)n3cc(C[NH3+])cnc3=N)cc12 ZINC001184360421 1205908285 /nfs/dbraw/zinc/90/82/85/1205908285.db2.gz PARWZXLMPHBQIO-UHFFFAOYSA-N 2 2 383.408 0.714 20 10 GCCDLP COc1ccc(N2CC[NH+](CCNC(=O)C3C[NH+]([C@H]4CCOC4)C3)CC2)cc1 ZINC000896329974 1196144777 /nfs/dbraw/zinc/14/47/77/1196144777.db2.gz DRQTZXZYHOEAMS-IBGZPJMESA-N 2 2 388.512 0.654 20 10 GCCDLP O=C1C[C@@H]([NH2+]Cc2ccc(N3CCOCC3)cc2)CN1CC[NH+]1CCOCC1 ZINC000172696876 1197172827 /nfs/dbraw/zinc/17/28/27/1197172827.db2.gz URQUNBBDJBIJRR-LJQANCHMSA-N 2 2 388.512 0.546 20 10 GCCDLP COc1ccc(N2CC[NH+](CCNC(=O)C3C[NH+]([C@@H]4CCOC4)C3)CC2)cc1 ZINC000896329975 1196144695 /nfs/dbraw/zinc/14/46/95/1196144695.db2.gz DRQTZXZYHOEAMS-LJQANCHMSA-N 2 2 388.512 0.654 20 10 GCCDLP COc1ccc(N2CCN(C[C@@H](O)C[N@@H+]3CCCO[C@@H](C[NH3+])C3)CC2)cc1 ZINC000923380506 1200975793 /nfs/dbraw/zinc/97/57/93/1200975793.db2.gz XIUPFRVGXIBOAW-QUCCMNQESA-N 2 2 378.517 0.228 20 10 GCCDLP COc1ccc(N2CCN(C[C@@H](O)C[N@H+]3CCCO[C@@H](C[NH3+])C3)CC2)cc1 ZINC000923380506 1200975795 /nfs/dbraw/zinc/97/57/95/1200975795.db2.gz XIUPFRVGXIBOAW-QUCCMNQESA-N 2 2 378.517 0.228 20 10 GCCDLP CN(C)c1ccc([C@H](CNC(=O)C(=O)N2CC[NH+](C3CC3)CC2)[NH+](C)C)cc1 ZINC000934316937 1186434664 /nfs/dbraw/zinc/43/46/64/1186434664.db2.gz QUZHOFYIHOJEPW-IBGZPJMESA-N 2 2 387.528 0.778 20 10 GCCDLP C[NH+]1CCN(c2ccc(CNC(=O)C(=O)NCCCn3cc[nH+]c3)cc2)CC1 ZINC000897318700 1196479008 /nfs/dbraw/zinc/47/90/08/1196479008.db2.gz MPBOOLOHQCDTSE-UHFFFAOYSA-N 2 2 384.484 0.458 20 10 GCCDLP COc1ccc(N2CCN(C[C@@H](O)C[N@@H+]3CCCO[C@H](C[NH3+])C3)CC2)cc1 ZINC000923380507 1200975515 /nfs/dbraw/zinc/97/55/15/1200975515.db2.gz XIUPFRVGXIBOAW-UYAOXDASSA-N 2 2 378.517 0.228 20 10 GCCDLP COc1ccc(N2CCN(C[C@@H](O)C[N@H+]3CCCO[C@H](C[NH3+])C3)CC2)cc1 ZINC000923380507 1200975519 /nfs/dbraw/zinc/97/55/19/1200975519.db2.gz XIUPFRVGXIBOAW-UYAOXDASSA-N 2 2 378.517 0.228 20 10 GCCDLP CC[NH+]1CCN(C(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+](C)C)CC1 ZINC000934310819 1186430151 /nfs/dbraw/zinc/43/01/51/1186430151.db2.gz DKINMCHJDMEFDN-GOSISDBHSA-N 2 2 375.517 0.636 20 10 GCCDLP C[C@H](Cn1cc[nH+]c1)NC(=O)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000897489199 1197398186 /nfs/dbraw/zinc/39/81/86/1197398186.db2.gz CRCFFYCJVSQULF-MRXNPFEDSA-N 2 2 384.484 0.456 20 10 GCCDLP COc1cc(O)c(C[NH2+][C@@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)cc1OC ZINC000271991833 1194428724 /nfs/dbraw/zinc/42/87/24/1194428724.db2.gz QXGWBNKDAHXSTC-OAHLLOKOSA-N 2 2 379.457 0.432 20 10 GCCDLP COc1ccc(N2CC[NH+](CCNC(=O)CN3CC[NH+](C)CC3)CC2)cc1 ZINC000732923703 1201570089 /nfs/dbraw/zinc/57/00/89/1201570089.db2.gz HSPCEONBAYOFHP-UHFFFAOYSA-N 2 2 375.517 0.181 20 10 GCCDLP CN(C)c1ccc(CNC(=O)C[NH+]2CCC(O)(C[NH+]3CCOCC3)CC2)cc1 ZINC000378531422 1189529610 /nfs/dbraw/zinc/52/96/10/1189529610.db2.gz HRLYDZXVEJCHCB-UHFFFAOYSA-N 2 2 390.528 0.528 20 10 GCCDLP COc1ccc(C[NH2+][C@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)c(O)c1OC ZINC000893353749 1189770283 /nfs/dbraw/zinc/77/02/83/1189770283.db2.gz CSOKBVUXVQHIQN-HNNXBMFYSA-N 2 2 379.457 0.432 20 10 GCCDLP COc1ccc(C[NH2+][C@@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)c(O)c1OC ZINC000893353750 1189770348 /nfs/dbraw/zinc/77/03/48/1189770348.db2.gz CSOKBVUXVQHIQN-OAHLLOKOSA-N 2 2 379.457 0.432 20 10 GCCDLP COc1cc(O)c(C[NH2+][C@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)cc1OC ZINC000271991829 1194428817 /nfs/dbraw/zinc/42/88/17/1194428817.db2.gz QXGWBNKDAHXSTC-HNNXBMFYSA-N 2 2 379.457 0.432 20 10 GCCDLP O=C1C[C@H]([NH2+]Cc2ccc(N3CCOCC3)cc2)CN1CC[NH+]1CCOCC1 ZINC000172696881 1197172857 /nfs/dbraw/zinc/17/28/57/1197172857.db2.gz URQUNBBDJBIJRR-IBGZPJMESA-N 2 2 388.512 0.546 20 10 GCCDLP C[NH+]1CCN(c2ccc(CNC(=O)C(=O)NCCCCn3cc[nH+]c3)cc2)CC1 ZINC000897513318 1197445976 /nfs/dbraw/zinc/44/59/76/1197445976.db2.gz NGSZYWUSBOSXHW-UHFFFAOYSA-N 2 2 398.511 0.848 20 10 GCCDLP CC[N@@H+]1CCO[C@H](C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)C1 ZINC000746174063 1201902176 /nfs/dbraw/zinc/90/21/76/1201902176.db2.gz JIDDXLRXODEKCH-IBGZPJMESA-N 2 2 376.501 0.654 20 10 GCCDLP CC[N@H+]1CCO[C@H](C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)C1 ZINC000746174063 1201902179 /nfs/dbraw/zinc/90/21/79/1201902179.db2.gz JIDDXLRXODEKCH-IBGZPJMESA-N 2 2 376.501 0.654 20 10 GCCDLP Cc1cc(=O)oc2cc(O)c(C[N@H+](C)CC(=O)n3cnc(C[NH3+])cc3=N)cc12 ZINC001184361317 1205908007 /nfs/dbraw/zinc/90/80/07/1205908007.db2.gz FNYPMEPWTXAESD-UHFFFAOYSA-N 2 2 383.408 0.714 20 10 GCCDLP Cc1cc(=O)oc2cc(O)c(C[N@@H+](C)CC(=O)n3cnc(C[NH3+])cc3=N)cc12 ZINC001184361317 1205908008 /nfs/dbraw/zinc/90/80/08/1205908008.db2.gz FNYPMEPWTXAESD-UHFFFAOYSA-N 2 2 383.408 0.714 20 10 GCCDLP COc1ccc(N2CCN(C[C@H](O)C[N@@H+]3CCCO[C@@H](C[NH3+])C3)CC2)cc1 ZINC000923380505 1200975937 /nfs/dbraw/zinc/97/59/37/1200975937.db2.gz XIUPFRVGXIBOAW-ICSRJNTNSA-N 2 2 378.517 0.228 20 10 GCCDLP COc1ccc(N2CCN(C[C@H](O)C[N@H+]3CCCO[C@@H](C[NH3+])C3)CC2)cc1 ZINC000923380505 1200975942 /nfs/dbraw/zinc/97/59/42/1200975942.db2.gz XIUPFRVGXIBOAW-ICSRJNTNSA-N 2 2 378.517 0.228 20 10 GCCDLP CC[N@@H+]1CCO[C@@H](C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)C1 ZINC000746174066 1201902074 /nfs/dbraw/zinc/90/20/74/1201902074.db2.gz JIDDXLRXODEKCH-LJQANCHMSA-N 2 2 376.501 0.654 20 10 GCCDLP CC[N@H+]1CCO[C@@H](C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)C1 ZINC000746174066 1201902076 /nfs/dbraw/zinc/90/20/76/1201902076.db2.gz JIDDXLRXODEKCH-LJQANCHMSA-N 2 2 376.501 0.654 20 10 GCCDLP CN(C)c1ccc([C@@H](CNC(=O)C(=O)N2CC[NH+](C3CC3)CC2)[NH+](C)C)cc1 ZINC000934316938 1186434364 /nfs/dbraw/zinc/43/43/64/1186434364.db2.gz QUZHOFYIHOJEPW-LJQANCHMSA-N 2 2 387.528 0.778 20 10 GCCDLP C[C@@H](Cn1cc[nH+]c1)NC(=O)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000897489198 1197398047 /nfs/dbraw/zinc/39/80/47/1197398047.db2.gz CRCFFYCJVSQULF-INIZCTEOSA-N 2 2 384.484 0.456 20 10 GCCDLP