smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](O)c1cc2n(n1)CCC[N@H+](Cc1cc(C[NH+]3CCCCC3)cs1)C2 ZINC000217480771 525851984 /nfs/dbraw/zinc/85/19/84/525851984.db2.gz PCYFXKHLKSYVRG-INIZCTEOSA-N 2 2 374.554 3.390 50 70 FGIALP C[C@H](O)c1cc2n(n1)CCC[N@@H+](Cc1cc(C[NH+]3CCCCC3)cs1)C2 ZINC000217480771 525851993 /nfs/dbraw/zinc/85/19/93/525851993.db2.gz PCYFXKHLKSYVRG-INIZCTEOSA-N 2 2 374.554 3.390 50 70 FGIALP Cc1ccccc1SC1CCN(c2cc(C3CC([NH3+])C3)[nH+]c(N)n2)CC1 ZINC000218258551 525334442 /nfs/dbraw/zinc/33/44/42/525334442.db2.gz MUHOLCFFCHVPCR-UHFFFAOYSA-N 2 2 369.538 3.333 50 70 FGIALP O=C([C@@H]1CCCC[N@@H+]1Cc1ccccc1)N1CCC(Cn2cc[nH+]c2)CC1 ZINC000218578063 526466740 /nfs/dbraw/zinc/46/67/40/526466740.db2.gz FNHAWUZXSSCSQH-NRFANRHFSA-N 2 2 366.509 3.176 50 70 FGIALP O=C([C@@H]1CCCC[N@H+]1Cc1ccccc1)N1CCC(Cn2cc[nH+]c2)CC1 ZINC000218578063 526466748 /nfs/dbraw/zinc/46/67/48/526466748.db2.gz FNHAWUZXSSCSQH-NRFANRHFSA-N 2 2 366.509 3.176 50 70 FGIALP CN(Cc1[nH]cc[nH+]1)C(=O)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000217839305 523580408 /nfs/dbraw/zinc/58/04/08/523580408.db2.gz ASNNHOVAJNHRQW-UHFFFAOYSA-N 2 2 360.461 3.240 50 70 FGIALP CN(Cc1[nH]cc[nH+]1)C(=O)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1 ZINC000217839305 523580418 /nfs/dbraw/zinc/58/04/18/523580418.db2.gz ASNNHOVAJNHRQW-UHFFFAOYSA-N 2 2 360.461 3.240 50 70 FGIALP Cc1ccc2[nH]c(CCNc3cc(C4CC(O)C4)[nH+]c(C)n3)[nH+]c2c1C ZINC000218068295 526098364 /nfs/dbraw/zinc/09/83/64/526098364.db2.gz IAKCUAORNKOSQC-UHFFFAOYSA-N 2 2 351.454 3.171 50 70 FGIALP CC[NH+](CC)Cc1cc(C(=O)NCc2cn3c(cccc3C)[nH+]2)c(C)o1 ZINC000217102161 496994608 /nfs/dbraw/zinc/99/46/08/496994608.db2.gz IQNNSWGVJDTLOD-UHFFFAOYSA-N 2 2 354.454 3.316 50 70 FGIALP Cn1ccnc1[C@@H]1CCC[N@H+](Cc2ccc(OCCn3cc[nH+]c3)cc2)C1 ZINC000217868286 527459632 /nfs/dbraw/zinc/45/96/32/527459632.db2.gz MUNFYQFHTJJOFC-LJQANCHMSA-N 2 2 365.481 3.075 50 70 FGIALP Cn1ccnc1[C@@H]1CCC[N@@H+](Cc2ccc(OCCn3cc[nH+]c3)cc2)C1 ZINC000217868286 527459637 /nfs/dbraw/zinc/45/96/37/527459637.db2.gz MUNFYQFHTJJOFC-LJQANCHMSA-N 2 2 365.481 3.075 50 70 FGIALP Cn1cc[nH+]c1[C@@H]1CCC[N@H+](Cc2ccc(OCCn3cc[nH+]c3)cc2)C1 ZINC000217868286 527459642 /nfs/dbraw/zinc/45/96/42/527459642.db2.gz MUNFYQFHTJJOFC-LJQANCHMSA-N 3 2 365.481 3.075 50 70 FGIALP Cn1cc[nH+]c1[C@@H]1CCC[N@@H+](Cc2ccc(OCCn3cc[nH+]c3)cc2)C1 ZINC000217868286 527459646 /nfs/dbraw/zinc/45/96/46/527459646.db2.gz MUNFYQFHTJJOFC-LJQANCHMSA-N 3 2 365.481 3.075 50 70 FGIALP C[C@@H](O)c1cc2n(n1)CCC[N@H+](Cc1cc(C[NH+]3CCCCC3)cs1)C2 ZINC000217480690 525863937 /nfs/dbraw/zinc/86/39/37/525863937.db2.gz PCYFXKHLKSYVRG-MRXNPFEDSA-N 2 2 374.554 3.390 50 70 FGIALP C[C@@H](O)c1cc2n(n1)CCC[N@@H+](Cc1cc(C[NH+]3CCCCC3)cs1)C2 ZINC000217480690 525863946 /nfs/dbraw/zinc/86/39/46/525863946.db2.gz PCYFXKHLKSYVRG-MRXNPFEDSA-N 2 2 374.554 3.390 50 70 FGIALP O=c1cc(C[N@@H+]2CCc3ccccc3C2)oc(C[NH+]2CCCCCC2)c1O ZINC000218298294 527479915 /nfs/dbraw/zinc/47/99/15/527479915.db2.gz VISUFYMESDHFMC-UHFFFAOYSA-N 2 2 368.477 3.280 50 70 FGIALP O=c1cc(C[N@H+]2CCc3ccccc3C2)oc(C[NH+]2CCCCCC2)c1O ZINC000218298294 527479923 /nfs/dbraw/zinc/47/99/23/527479923.db2.gz VISUFYMESDHFMC-UHFFFAOYSA-N 2 2 368.477 3.280 50 70 FGIALP Cn1ccnc1[C@H]1CCC[N@H+](Cc2ccc(OCCn3cc[nH+]c3)cc2)C1 ZINC000217868366 527468290 /nfs/dbraw/zinc/46/82/90/527468290.db2.gz MUNFYQFHTJJOFC-IBGZPJMESA-N 2 2 365.481 3.075 50 70 FGIALP Cn1ccnc1[C@H]1CCC[N@@H+](Cc2ccc(OCCn3cc[nH+]c3)cc2)C1 ZINC000217868366 527468294 /nfs/dbraw/zinc/46/82/94/527468294.db2.gz MUNFYQFHTJJOFC-IBGZPJMESA-N 2 2 365.481 3.075 50 70 FGIALP Cn1cc[nH+]c1[C@H]1CCC[N@H+](Cc2ccc(OCCn3cc[nH+]c3)cc2)C1 ZINC000217868366 527468302 /nfs/dbraw/zinc/46/83/02/527468302.db2.gz MUNFYQFHTJJOFC-IBGZPJMESA-N 3 2 365.481 3.075 50 70 FGIALP Cn1cc[nH+]c1[C@H]1CCC[N@@H+](Cc2ccc(OCCn3cc[nH+]c3)cc2)C1 ZINC000217868366 527468306 /nfs/dbraw/zinc/46/83/06/527468306.db2.gz MUNFYQFHTJJOFC-IBGZPJMESA-N 3 2 365.481 3.075 50 70 FGIALP C[N@H+](Cc1cc2n(n1)CCC[NH+](C[C@@H]1CC=CCC1)C2)Cc1cccnc1 ZINC000216647144 568133169 /nfs/dbraw/zinc/13/31/69/568133169.db2.gz ITLZXHMBYZRKNW-LJQANCHMSA-N 2 2 365.525 3.472 50 70 FGIALP C[N@@H+](Cc1cc2n(n1)CCC[NH+](C[C@@H]1CC=CCC1)C2)Cc1cccnc1 ZINC000216647144 568133170 /nfs/dbraw/zinc/13/31/70/568133170.db2.gz ITLZXHMBYZRKNW-LJQANCHMSA-N 2 2 365.525 3.472 50 70 FGIALP C[NH+](Cc1cc2n(n1)CCC[N@H+](C[C@@H]1CC=CCC1)C2)Cc1cccnc1 ZINC000216647144 568133171 /nfs/dbraw/zinc/13/31/71/568133171.db2.gz ITLZXHMBYZRKNW-LJQANCHMSA-N 2 2 365.525 3.472 50 70 FGIALP c1cn(CCOc2ccccc2CN2CC[C@H]([NH+]3CCCCC3)C2)c[nH+]1 ZINC000216940697 526532901 /nfs/dbraw/zinc/53/29/01/526532901.db2.gz HXPZBYPHUCGNMC-FQEVSTJZSA-N 2 2 354.498 3.022 50 70 FGIALP O=c1cc(C[NH+]2CCCCCC2)oc(C[N@@H+]2CCc3ccccc3C2)c1O ZINC000218226115 527476568 /nfs/dbraw/zinc/47/65/68/527476568.db2.gz MQUGGTZRXPWASR-UHFFFAOYSA-N 2 2 368.477 3.280 50 70 FGIALP O=c1cc(C[NH+]2CCCCCC2)oc(C[N@H+]2CCc3ccccc3C2)c1O ZINC000218226115 527476573 /nfs/dbraw/zinc/47/65/73/527476573.db2.gz MQUGGTZRXPWASR-UHFFFAOYSA-N 2 2 368.477 3.280 50 70 FGIALP c1cn(CCOc2ccccc2CN2CC[C@@H]([NH+]3CCCCC3)C2)c[nH+]1 ZINC000216940671 496993609 /nfs/dbraw/zinc/99/36/09/496993609.db2.gz HXPZBYPHUCGNMC-HXUWFJFHSA-N 2 2 354.498 3.022 50 70 FGIALP O=C([C@H]1CCCC[N@@H+]1Cc1ccccc1)N1CCC(Cn2cc[nH+]c2)CC1 ZINC000218578140 526535342 /nfs/dbraw/zinc/53/53/42/526535342.db2.gz FNHAWUZXSSCSQH-OAQYLSRUSA-N 2 2 366.509 3.176 50 70 FGIALP O=C([C@H]1CCCC[N@H+]1Cc1ccccc1)N1CCC(Cn2cc[nH+]c2)CC1 ZINC000218578140 526535349 /nfs/dbraw/zinc/53/53/49/526535349.db2.gz FNHAWUZXSSCSQH-OAQYLSRUSA-N 2 2 366.509 3.176 50 70 FGIALP CN(Cc1csc(-c2ccccc2)n1)c1cc(C2CC([NH3+])C2)[nH+]c(N)n1 ZINC000218541849 523522093 /nfs/dbraw/zinc/52/20/93/523522093.db2.gz SSRVJRMTAHTWTM-UHFFFAOYSA-N 2 2 366.494 3.023 50 70 FGIALP