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)C[NH+](CCNC(=O)C[C@H](C(=O)N1CCc2ccccc21)n1cc[nH+]c1)CC(C)C ZINC000020684178 519717305 /nfs/dbraw/zinc/71/73/05/519717305.db2.gz GXRQNBLHUJIVGR-HSZRJFAPSA-N 2 2 439.604 3.134 10 0 IGAELP CC[NH+]1CCN(C(=O)c2ccc3cc[nH+]c(N4CCN(c5ccccc5F)CC4)c3c2)CC1 ZINC000065002397 556830642 /nfs/dbraw/zinc/83/06/42/556830642.db2.gz NRCLIOOHJZEITF-UHFFFAOYSA-N 2 2 447.558 3.478 10 0 IGAELP C[NH+]1CCN(c2nc3c(c(Oc4ccc(F)cc4)n2)C[N@H+](Cc2ccncc2)CC3)CC1 ZINC000034755505 569586800 /nfs/dbraw/zinc/58/68/00/569586800.db2.gz UIRJPSZJDBJZMW-UHFFFAOYSA-N 2 2 434.519 3.113 10 0 IGAELP C[NH+]1CCN(c2nc3c(c(Oc4ccc(F)cc4)n2)C[N@@H+](Cc2ccncc2)CC3)CC1 ZINC000034755505 569586801 /nfs/dbraw/zinc/58/68/01/569586801.db2.gz UIRJPSZJDBJZMW-UHFFFAOYSA-N 2 2 434.519 3.113 10 0 IGAELP COc1ccc(-n2nnnc2C(F)(F)F)cc1C[NH2+][C@@H]1CCC[NH2+][C@H]1c1ccccc1 ZINC000027522258 563042836 /nfs/dbraw/zinc/04/28/36/563042836.db2.gz XILNRORTJVDYRH-MJGOQNOKSA-N 2 2 432.450 3.273 10 0 IGAELP COCCc1ncc(C[N@@H+]2CC[C@@]3(C2)CCC[NH+](Cc2cccc(OC)c2OC)C3)cn1 ZINC000055131608 569290474 /nfs/dbraw/zinc/29/04/74/569290474.db2.gz GMEBDCJFQZGNIF-VWLOTQADSA-N 2 2 440.588 3.171 10 0 IGAELP COCCc1ncc(C[N@H+]2CC[C@@]3(C2)CCC[NH+](Cc2cccc(OC)c2OC)C3)cn1 ZINC000055131608 569290476 /nfs/dbraw/zinc/29/04/76/569290476.db2.gz GMEBDCJFQZGNIF-VWLOTQADSA-N 2 2 440.588 3.171 10 0 IGAELP COCCc1ncc(C[NH+]2CC[C@@]3(C2)CCC[N@H+](Cc2cccc(OC)c2OC)C3)cn1 ZINC000055131608 569290478 /nfs/dbraw/zinc/29/04/78/569290478.db2.gz GMEBDCJFQZGNIF-VWLOTQADSA-N 2 2 440.588 3.171 10 0 IGAELP COCCc1ncc(C[NH+]2CC[C@@]3(C2)CCC[N@@H+](Cc2cccc(OC)c2OC)C3)cn1 ZINC000055131608 569290480 /nfs/dbraw/zinc/29/04/80/569290480.db2.gz GMEBDCJFQZGNIF-VWLOTQADSA-N 2 2 440.588 3.171 10 0 IGAELP COc1ccc(CC(=O)Nc2ccc(N3CCC([NH2+]CCn4cc[nH+]c4)CC3)cc2)cc1 ZINC000012151156 523908780 /nfs/dbraw/zinc/90/87/80/523908780.db2.gz FVAPZPZJSZJCEV-UHFFFAOYSA-N 2 2 433.556 3.332 10 0 IGAELP C[NH+](C)[C@@H]1CC[N@H+](Cc2cccnc2)C[C@@H]1CCC(=O)NCCc1c[nH]c2ccccc12 ZINC000043073310 556660878 /nfs/dbraw/zinc/66/08/78/556660878.db2.gz VJEZUFSXICOGKA-WIOPSUGQSA-N 2 2 433.600 3.454 10 0 IGAELP C[NH+](C)[C@@H]1CC[N@@H+](Cc2cccnc2)C[C@@H]1CCC(=O)NCCc1c[nH]c2ccccc12 ZINC000043073310 556660882 /nfs/dbraw/zinc/66/08/82/556660882.db2.gz VJEZUFSXICOGKA-WIOPSUGQSA-N 2 2 433.600 3.454 10 0 IGAELP COc1ccc(-n2nnnc2C(F)(F)F)cc1C[NH2+][C@H]1CCC[NH2+][C@H]1c1ccccc1 ZINC000022445948 563025641 /nfs/dbraw/zinc/02/56/41/563025641.db2.gz XILNRORTJVDYRH-HKUYNNGSSA-N 2 2 432.450 3.273 10 0 in-man IGAELP Cc1nc(N2CC[NH+](C[C@H](O)COC(C)(C)C)CC2)c(Cc2cccc(F)c2)c(C)[nH+]1 ZINC000036340180 569078778 /nfs/dbraw/zinc/07/87/78/569078778.db2.gz DTKFFEYICDVVRR-NRFANRHFSA-N 2 2 430.568 3.121 10 0 IGAELP COc1ccc(C[N@H+](C)Cc2cc(C)n[nH]2)c(OC[C@H](O)C[NH+]2CCCCCCC2)c1 ZINC000011819771 524005673 /nfs/dbraw/zinc/00/56/73/524005673.db2.gz QFJAXFAFOFIROO-JOCHJYFZSA-N 2 2 430.593 3.365 10 0 IGAELP COc1ccc(C[N@@H+](C)Cc2cc(C)n[nH]2)c(OC[C@H](O)C[NH+]2CCCCCCC2)c1 ZINC000011819771 524005680 /nfs/dbraw/zinc/00/56/80/524005680.db2.gz QFJAXFAFOFIROO-JOCHJYFZSA-N 2 2 430.593 3.365 10 0 IGAELP C[C@@H]1CCCC[N@@H+]1CCNC(=O)C[NH+]1CC=C(c2cnn(-c3ccc(F)cc3)c2)CC1 ZINC000064889432 556505788 /nfs/dbraw/zinc/50/57/88/556505788.db2.gz RZHLAEMEXXGRMU-LJQANCHMSA-N 2 2 425.552 3.091 10 0 IGAELP C[C@@H]1CCCC[N@H+]1CCNC(=O)C[NH+]1CC=C(c2cnn(-c3ccc(F)cc3)c2)CC1 ZINC000064889432 556505793 /nfs/dbraw/zinc/50/57/93/556505793.db2.gz RZHLAEMEXXGRMU-LJQANCHMSA-N 2 2 425.552 3.091 10 0 IGAELP C[C@@H]1CCCC[NH+]1CCNC(=O)C[N@H+]1CC=C(c2cnn(-c3ccc(F)cc3)c2)CC1 ZINC000064889432 556505797 /nfs/dbraw/zinc/50/57/97/556505797.db2.gz RZHLAEMEXXGRMU-LJQANCHMSA-N 2 2 425.552 3.091 10 0 IGAELP C[C@@H]1CCCC[NH+]1CCNC(=O)C[N@@H+]1CC=C(c2cnn(-c3ccc(F)cc3)c2)CC1 ZINC000064889432 556505801 /nfs/dbraw/zinc/50/58/01/556505801.db2.gz RZHLAEMEXXGRMU-LJQANCHMSA-N 2 2 425.552 3.091 10 0 IGAELP COc1ccccc1C[NH2+]C1(Cc2cc(C[NH+]3CCN(c4ccccc4)CC3)on2)COC1 ZINC000072321966 291359480 /nfs/dbraw/zinc/35/94/80/291359480.db2.gz APSDKHQCDIZBDV-UHFFFAOYSA-N 2 2 448.567 3.107 10 0 IGAELP COCCc1ncc(C[N@@H+]2CC[C@]3(C2)CCC[NH+](Cc2cccc(OC)c2OC)C3)cn1 ZINC000055131611 569290443 /nfs/dbraw/zinc/29/04/43/569290443.db2.gz GMEBDCJFQZGNIF-RUZDIDTESA-N 2 2 440.588 3.171 10 0 IGAELP COCCc1ncc(C[N@H+]2CC[C@]3(C2)CCC[NH+](Cc2cccc(OC)c2OC)C3)cn1 ZINC000055131611 569290444 /nfs/dbraw/zinc/29/04/44/569290444.db2.gz GMEBDCJFQZGNIF-RUZDIDTESA-N 2 2 440.588 3.171 10 0 IGAELP COCCc1ncc(C[NH+]2CC[C@]3(C2)CCC[N@H+](Cc2cccc(OC)c2OC)C3)cn1 ZINC000055131611 569290446 /nfs/dbraw/zinc/29/04/46/569290446.db2.gz GMEBDCJFQZGNIF-RUZDIDTESA-N 2 2 440.588 3.171 10 0 IGAELP COCCc1ncc(C[NH+]2CC[C@]3(C2)CCC[N@@H+](Cc2cccc(OC)c2OC)C3)cn1 ZINC000055131611 569290448 /nfs/dbraw/zinc/29/04/48/569290448.db2.gz GMEBDCJFQZGNIF-RUZDIDTESA-N 2 2 440.588 3.171 10 0 IGAELP CCn1cc[nH+]c1CN(C)Cc1ccccc1OC[C@@H](O)C[N@@H+]1CCc2ccccc2C1 ZINC000020541265 523526531 /nfs/dbraw/zinc/52/65/31/523526531.db2.gz RRPLAMOVJPDLAZ-DEOSSOPVSA-N 2 2 434.584 3.333 10 0 IGAELP CCn1cc[nH+]c1CN(C)Cc1ccccc1OC[C@@H](O)C[N@H+]1CCc2ccccc2C1 ZINC000020541265 523526537 /nfs/dbraw/zinc/52/65/37/523526537.db2.gz RRPLAMOVJPDLAZ-DEOSSOPVSA-N 2 2 434.584 3.333 10 0 IGAELP Cc1nc(N2CC[NH+](C[C@@H](O)COC(C)(C)C)CC2)c(Cc2cccc(F)c2)c(C)[nH+]1 ZINC000036340181 569078782 /nfs/dbraw/zinc/07/87/82/569078782.db2.gz DTKFFEYICDVVRR-OAQYLSRUSA-N 2 2 430.568 3.121 10 0 IGAELP CC(C)C[NH+](CCNC(=O)C[C@@H](C(=O)N1CCc2ccccc21)n1cc[nH+]c1)CC(C)C ZINC000020684172 519717132 /nfs/dbraw/zinc/71/71/32/519717132.db2.gz GXRQNBLHUJIVGR-QHCPKHFHSA-N 2 2 439.604 3.134 10 0 IGAELP Cc1cc(-n2nnc(C[NH+]3CCC([NH3+])CC3)c2-c2ccncc2)ccc1Br ZINC000057345032 526081163 /nfs/dbraw/zinc/08/11/63/526081163.db2.gz GTGSPJHXXAHWMR-UHFFFAOYSA-N 2 2 427.350 3.323 10 0 IGAELP C[C@@H]1C[N@@H+](Cc2ccc3c(c2)CN(C(=O)C[NH+]2CCc4ccccc4C2)CCO3)C[C@H](C)O1 ZINC000020135891 569335745 /nfs/dbraw/zinc/33/57/45/569335745.db2.gz YMLUZEXRVDASRS-OYRHEFFESA-N 2 2 449.595 3.075 10 0 IGAELP C[C@@H]1C[N@H+](Cc2ccc3c(c2)CN(C(=O)C[NH+]2CCc4ccccc4C2)CCO3)C[C@H](C)O1 ZINC000020135891 569335747 /nfs/dbraw/zinc/33/57/47/569335747.db2.gz YMLUZEXRVDASRS-OYRHEFFESA-N 2 2 449.595 3.075 10 0 IGAELP C[C@@H]1C[NH+](Cc2ccc3c(c2)CN(C(=O)C[N@@H+]2CCc4ccccc4C2)CCO3)C[C@H](C)O1 ZINC000020135891 569335748 /nfs/dbraw/zinc/33/57/48/569335748.db2.gz YMLUZEXRVDASRS-OYRHEFFESA-N 2 2 449.595 3.075 10 0 IGAELP C[C@@H]1C[NH+](Cc2ccc3c(c2)CN(C(=O)C[N@H+]2CCc4ccccc4C2)CCO3)C[C@H](C)O1 ZINC000020135891 569335750 /nfs/dbraw/zinc/33/57/50/569335750.db2.gz YMLUZEXRVDASRS-OYRHEFFESA-N 2 2 449.595 3.075 10 0 IGAELP O=C(CC[C@H]1C[N@H+](Cc2ccccc2)CC[C@H]1[NH+]1CCCC1)NCC[NH+]1CCCCC1 ZINC000012278735 526575392 /nfs/dbraw/zinc/57/53/92/526575392.db2.gz WFKOCYFYNCFUAO-LOSJGSFVSA-N 3 2 426.649 3.355 10 0 IGAELP O=C(CC[C@H]1C[N@@H+](Cc2ccccc2)CC[C@H]1[NH+]1CCCC1)NCC[NH+]1CCCCC1 ZINC000012278735 526575400 /nfs/dbraw/zinc/57/54/00/526575400.db2.gz WFKOCYFYNCFUAO-LOSJGSFVSA-N 3 2 426.649 3.355 10 0 IGAELP COc1ccc(-n2nnnc2C(F)(F)F)cc1C[NH2+][C@H]1CCC[NH2+][C@@H]1c1ccccc1 ZINC000027522256 563042848 /nfs/dbraw/zinc/04/28/48/563042848.db2.gz XILNRORTJVDYRH-PKOBYXMFSA-N 2 2 432.450 3.273 10 0 IGAELP C[NH+](Cc1ccccc1)C1(CNC(=O)C[N@@H+](C)Cc2ccccn2)Cc2ccccc2C1 ZINC000012304028 522468626 /nfs/dbraw/zinc/46/86/26/522468626.db2.gz YYZVIPAEURCXKD-UHFFFAOYSA-N 2 2 428.580 3.299 10 0 IGAELP C[NH+](Cc1ccccc1)C1(CNC(=O)C[N@H+](C)Cc2ccccn2)Cc2ccccc2C1 ZINC000012304028 522468640 /nfs/dbraw/zinc/46/86/40/522468640.db2.gz YYZVIPAEURCXKD-UHFFFAOYSA-N 2 2 428.580 3.299 10 0 IGAELP C[NH+](CC(=O)NCC1([N@H+](C)Cc2ccccc2)Cc2ccccc2C1)Cc1ccccn1 ZINC000012304028 522468649 /nfs/dbraw/zinc/46/86/49/522468649.db2.gz YYZVIPAEURCXKD-UHFFFAOYSA-N 2 2 428.580 3.299 10 0 IGAELP C[NH+](CC(=O)NCC1([N@@H+](C)Cc2ccccc2)Cc2ccccc2C1)Cc1ccccn1 ZINC000012304028 522468657 /nfs/dbraw/zinc/46/86/57/522468657.db2.gz YYZVIPAEURCXKD-UHFFFAOYSA-N 2 2 428.580 3.299 10 0 IGAELP CCn1cc[nH+]c1CN(C)Cc1ccccc1OC[C@H](O)C[N@@H+]1CCc2ccccc2C1 ZINC000020541266 523523819 /nfs/dbraw/zinc/52/38/19/523523819.db2.gz RRPLAMOVJPDLAZ-XMMPIXPASA-N 2 2 434.584 3.333 10 0 IGAELP CCn1cc[nH+]c1CN(C)Cc1ccccc1OC[C@H](O)C[N@H+]1CCc2ccccc2C1 ZINC000020541266 523523830 /nfs/dbraw/zinc/52/38/30/523523830.db2.gz RRPLAMOVJPDLAZ-XMMPIXPASA-N 2 2 434.584 3.333 10 0 IGAELP [NH3+][C@@H](Cc1ccccc1)C(=O)OCC1CCC(COC(=O)[C@@H]([NH3+])Cc2ccccc2)CC1 ZINC000022052406 527338127 /nfs/dbraw/zinc/33/81/27/527338127.db2.gz ABYPHTHVGDXHDS-MXXWWZHRSA-N 2 2 438.568 3.019 10 0 IGAELP C[C@H]1CCCC[N@@H+]1CCNC(=O)C[NH+]1CC=C(c2cnn(-c3ccc(F)cc3)c2)CC1 ZINC000064889433 556505831 /nfs/dbraw/zinc/50/58/31/556505831.db2.gz RZHLAEMEXXGRMU-IBGZPJMESA-N 2 2 425.552 3.091 10 0 IGAELP C[C@H]1CCCC[N@H+]1CCNC(=O)C[NH+]1CC=C(c2cnn(-c3ccc(F)cc3)c2)CC1 ZINC000064889433 556505835 /nfs/dbraw/zinc/50/58/35/556505835.db2.gz RZHLAEMEXXGRMU-IBGZPJMESA-N 2 2 425.552 3.091 10 0 IGAELP C[C@H]1CCCC[NH+]1CCNC(=O)C[N@H+]1CC=C(c2cnn(-c3ccc(F)cc3)c2)CC1 ZINC000064889433 556505837 /nfs/dbraw/zinc/50/58/37/556505837.db2.gz RZHLAEMEXXGRMU-IBGZPJMESA-N 2 2 425.552 3.091 10 0 IGAELP C[C@H]1CCCC[NH+]1CCNC(=O)C[N@@H+]1CC=C(c2cnn(-c3ccc(F)cc3)c2)CC1 ZINC000064889433 556505842 /nfs/dbraw/zinc/50/58/42/556505842.db2.gz RZHLAEMEXXGRMU-IBGZPJMESA-N 2 2 425.552 3.091 10 0 IGAELP CCn1ccnc1C[N@H+](C)Cc1ccc(OC[C@@H](O)C[NH+]2CCc3ccccc3C2)cc1 ZINC000012305808 523525065 /nfs/dbraw/zinc/52/50/65/523525065.db2.gz VIFCASALYNWJMQ-DEOSSOPVSA-N 2 2 434.584 3.333 10 0 IGAELP CCn1ccnc1C[N@@H+](C)Cc1ccc(OC[C@@H](O)C[NH+]2CCc3ccccc3C2)cc1 ZINC000012305808 523525078 /nfs/dbraw/zinc/52/50/78/523525078.db2.gz VIFCASALYNWJMQ-DEOSSOPVSA-N 2 2 434.584 3.333 10 0 IGAELP CCn1ccnc1C[NH+](C)Cc1ccc(OC[C@@H](O)C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000012305808 523525089 /nfs/dbraw/zinc/52/50/89/523525089.db2.gz VIFCASALYNWJMQ-DEOSSOPVSA-N 2 2 434.584 3.333 10 0 IGAELP CCn1ccnc1C[NH+](C)Cc1ccc(OC[C@@H](O)C[N@H+]2CCc3ccccc3C2)cc1 ZINC000012305808 523525099 /nfs/dbraw/zinc/52/50/99/523525099.db2.gz VIFCASALYNWJMQ-DEOSSOPVSA-N 2 2 434.584 3.333 10 0 IGAELP COc1ccccc1CN(CC[NH+]1CCOCC1)C(=S)NC1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000020568248 524439285 /nfs/dbraw/zinc/43/92/85/524439285.db2.gz RPZLCKBWYFYSEP-UHFFFAOYSA-N 2 2 448.677 3.013 10 0 IGAELP CCn1ccnc1C[N@H+](C)Cc1ccc(OC[C@H](O)C[NH+]2CCc3ccccc3C2)cc1 ZINC000012305811 523526395 /nfs/dbraw/zinc/52/63/95/523526395.db2.gz VIFCASALYNWJMQ-XMMPIXPASA-N 2 2 434.584 3.333 10 0 IGAELP CCn1ccnc1C[N@@H+](C)Cc1ccc(OC[C@H](O)C[NH+]2CCc3ccccc3C2)cc1 ZINC000012305811 523526399 /nfs/dbraw/zinc/52/63/99/523526399.db2.gz VIFCASALYNWJMQ-XMMPIXPASA-N 2 2 434.584 3.333 10 0 IGAELP CCn1ccnc1C[NH+](C)Cc1ccc(OC[C@H](O)C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000012305811 523526412 /nfs/dbraw/zinc/52/64/12/523526412.db2.gz VIFCASALYNWJMQ-XMMPIXPASA-N 2 2 434.584 3.333 10 0 IGAELP CCn1ccnc1C[NH+](C)Cc1ccc(OC[C@H](O)C[N@H+]2CCc3ccccc3C2)cc1 ZINC000012305811 523526422 /nfs/dbraw/zinc/52/64/22/523526422.db2.gz VIFCASALYNWJMQ-XMMPIXPASA-N 2 2 434.584 3.333 10 0 IGAELP COc1ccc(-n2nnnc2C(F)(F)F)cc1C[NH2+][C@@H]1CCC[NH2+][C@@H]1c1ccccc1 ZINC000027522254 563042814 /nfs/dbraw/zinc/04/28/14/563042814.db2.gz XILNRORTJVDYRH-IEBWSBKVSA-N 2 2 432.450 3.273 10 0 IGAELP