smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)c1ccc([C@H]([NH2+]C[C@@H]2CCCCO2)C(Cl)(Cl)Cl)cc1 ZINC000001667979 209334962 /nfs/dbraw/zinc/33/49/62/209334962.db2.gz LQBYSZDCMCCWBY-IRXDYDNUSA-N 1 2 393.786 5.103 40 10 GKCBLO CCN(CC)c1ccc([C@@H]([NH2+]C[C@H]2CCCCO2)C(Cl)(Cl)Cl)cc1 ZINC000001667978 212254594 /nfs/dbraw/zinc/25/45/94/212254594.db2.gz LQBYSZDCMCCWBY-IAGOWNOFSA-N 1 2 393.786 5.103 40 10 GKCBLO Fc1ccccc1C[N@H+](Cc1cccnc1)Cc1ccc(N2CCCC2)c(F)c1 ZINC000019348710 207118971 /nfs/dbraw/zinc/11/89/71/207118971.db2.gz VTNDRZVMMCANIM-UHFFFAOYSA-N 1 2 393.481 5.162 40 10 GKCBLO Fc1ccccc1C[N@@H+](Cc1cccnc1)Cc1ccc(N2CCCC2)c(F)c1 ZINC000019348710 207118975 /nfs/dbraw/zinc/11/89/75/207118975.db2.gz VTNDRZVMMCANIM-UHFFFAOYSA-N 1 2 393.481 5.162 40 10 GKCBLO CN(C)c1ccc([C@@H]2[NH2+][C@@H](c3ccccc3)c3c(ccc4ccccc43)O2)cc1 ZINC000031716531 207383309 /nfs/dbraw/zinc/38/33/09/207383309.db2.gz FAGJDMXDGJEHOM-IZZNHLLZSA-N 1 2 380.491 5.676 40 10 GKCBLO CN(C)c1ccc([C@@H]2[NH2+][C@H](c3ccccc3)c3c(ccc4ccccc43)O2)cc1 ZINC000031716536 207384533 /nfs/dbraw/zinc/38/45/33/207384533.db2.gz FAGJDMXDGJEHOM-CLJLJLNGSA-N 1 2 380.491 5.676 40 10 GKCBLO Cc1ccccc1[C@@H](Nc1cccc[nH+]1)c1cc(Cl)c2cccnc2c1O ZINC000008036178 221024607 /nfs/dbraw/zinc/02/46/07/221024607.db2.gz YVABSISGPJUKGO-HXUWFJFHSA-N 1 2 375.859 5.499 40 10 GKCBLO CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3ccc([NH+](CC)CC)cc3C)N21 ZINC000222647416 570418767 /nfs/dbraw/zinc/41/87/67/570418767.db2.gz JSXKZPHCVPSFTF-VOQZNFBZSA-N 1 2 394.588 5.216 40 10 GKCBLO CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3ccc([NH+](CC)CC)cc3C)N21 ZINC000222647525 570418805 /nfs/dbraw/zinc/41/88/05/570418805.db2.gz JSXKZPHCVPSFTF-ZPMCFJSWSA-N 1 2 394.588 5.216 40 10 GKCBLO Oc1c([C@H](Nc2cccc[nH+]2)c2ccc(C(F)(F)F)cc2)ccc2cccnc21 ZINC000001463363 570437391 /nfs/dbraw/zinc/43/73/91/570437391.db2.gz INVQPPWIRWLBBU-LJQANCHMSA-N 1 2 395.384 5.556 40 10 GKCBLO CC[N@H+](CCCNC(=S)Nc1ccc(C(F)(F)F)cc1)c1ccc(C)cc1 ZINC000225733967 570610558 /nfs/dbraw/zinc/61/05/58/570610558.db2.gz WXRRTZAVPLELFM-UHFFFAOYSA-N 1 2 395.494 5.217 40 10 GKCBLO CC[N@@H+](CCCNC(=S)Nc1ccc(C(F)(F)F)cc1)c1ccc(C)cc1 ZINC000225733967 570610560 /nfs/dbraw/zinc/61/05/60/570610560.db2.gz WXRRTZAVPLELFM-UHFFFAOYSA-N 1 2 395.494 5.217 40 10 GKCBLO O=C(Nc1c2ccccc2[nH+]c2ccccc21)c1cccc(Oc2ccccc2)c1 ZINC000005544887 570630254 /nfs/dbraw/zinc/63/02/54/570630254.db2.gz DOMGOXBQOKMFFB-UHFFFAOYSA-N 1 2 390.442 6.433 40 10 GKCBLO CN(C)c1ccc([C@H]2[NH2+][C@H](c3ccccc3)c3c(ccc4ccccc43)O2)cc1 ZINC000031716539 207384514 /nfs/dbraw/zinc/38/45/14/207384514.db2.gz FAGJDMXDGJEHOM-FTJBHMTQSA-N 1 2 380.491 5.676 40 10 GKCBLO CCCCC[NH+](CCCCC)c1ccc(/C=C\c2ccnc3ccccc23)cc1 ZINC000017161654 221381350 /nfs/dbraw/zinc/38/13/50/221381350.db2.gz ITAZBTTYYXCYLS-SSZFMOIBSA-N 1 2 386.583 7.592 40 10 GKCBLO Oc1c([C@H](Nc2cccc[nH+]2)c2ccccc2F)cc(Cl)c2cccnc12 ZINC000005065550 570428100 /nfs/dbraw/zinc/42/81/00/570428100.db2.gz CWNKFDCPRPBCRF-LJQANCHMSA-N 1 2 379.822 5.329 40 10 GKCBLO Cc1cc(/C=C2/Sc3ccccc3NC2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000409097007 231159028 /nfs/dbraw/zinc/15/90/28/231159028.db2.gz LTBBPOFMNGEDSK-HYARGMPZSA-N 1 2 389.524 5.245 40 10 GKCBLO CCN(CC)c1ccc([C@@H]([NH2+]C[C@@H]2CCCCO2)C(Cl)(Cl)Cl)cc1 ZINC000001667980 212253500 /nfs/dbraw/zinc/25/35/00/212253500.db2.gz LQBYSZDCMCCWBY-DLBZAZTESA-N 1 2 393.786 5.103 40 10 GKCBLO CCCCC[NH+](CCCCC)c1ccc(/C=C/c2ccnc3ccccc23)cc1 ZINC000037866040 205031583 /nfs/dbraw/zinc/03/15/83/205031583.db2.gz ITAZBTTYYXCYLS-DTQAZKPQSA-N 1 2 386.583 7.592 40 10 GKCBLO CC1=CC(C)(C)[NH+]=C(Nc2nc3ccc(Cl)cc3c(-c3ccccc3)n2)N1 ZINC000005022880 209120290 /nfs/dbraw/zinc/12/02/90/209120290.db2.gz XMAXLWMZCCIXOW-UHFFFAOYSA-N 1 2 377.879 5.004 40 10 GKCBLO Oc1c([C@@H](Nc2cccc[nH+]2)c2ccc(C(F)(F)F)cc2)ccc2cccnc21 ZINC000001463362 570437653 /nfs/dbraw/zinc/43/76/53/570437653.db2.gz INVQPPWIRWLBBU-IBGZPJMESA-N 1 2 395.384 5.556 40 10 GKCBLO CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3ccc([NH+](CC)CC)cc3C)N21 ZINC000222647473 570418649 /nfs/dbraw/zinc/41/86/49/570418649.db2.gz JSXKZPHCVPSFTF-BULFRSBZSA-N 1 2 394.588 5.216 40 10 GKCBLO CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3ccc([NH+](CC)CC)cc3C)N21 ZINC000222647596 570418676 /nfs/dbraw/zinc/41/86/76/570418676.db2.gz JSXKZPHCVPSFTF-MTNREXPMSA-N 1 2 394.588 5.216 40 10 GKCBLO Cc1ccccc1[C@H](Nc1cccc[nH+]1)c1cc(Cl)c2cccnc2c1O ZINC000008036177 570521419 /nfs/dbraw/zinc/52/14/19/570521419.db2.gz YVABSISGPJUKGO-FQEVSTJZSA-N 1 2 375.859 5.499 40 10 GKCBLO CC[N@H+](CCCNC(=S)Nc1cccc(C(F)(F)F)c1)c1ccc(C)cc1 ZINC000225733218 570610546 /nfs/dbraw/zinc/61/05/46/570610546.db2.gz KNBVZBZJJUTHHT-UHFFFAOYSA-N 1 2 395.494 5.217 40 10 GKCBLO CC[N@@H+](CCCNC(=S)Nc1cccc(C(F)(F)F)c1)c1ccc(C)cc1 ZINC000225733218 570610549 /nfs/dbraw/zinc/61/05/49/570610549.db2.gz KNBVZBZJJUTHHT-UHFFFAOYSA-N 1 2 395.494 5.217 40 10 GKCBLO CN(C)c1ccc([C@H]2[NH2+][C@@H](c3ccccc3)c3c(ccc4ccccc43)O2)cc1 ZINC000031716534 207384151 /nfs/dbraw/zinc/38/41/51/207384151.db2.gz FAGJDMXDGJEHOM-UIOOFZCWSA-N 1 2 380.491 5.676 40 10 GKCBLO CC[N@H+](CCCNC(=S)Nc1ccc(C)c(Cl)c1)c1ccc(C)cc1 ZINC000225733451 206070763 /nfs/dbraw/zinc/07/07/63/206070763.db2.gz IKYRCVXNKDKYIL-UHFFFAOYSA-N 1 2 375.969 5.160 40 10 GKCBLO CC[N@@H+](CCCNC(=S)Nc1ccc(C)c(Cl)c1)c1ccc(C)cc1 ZINC000225733451 206070767 /nfs/dbraw/zinc/07/07/67/206070767.db2.gz IKYRCVXNKDKYIL-UHFFFAOYSA-N 1 2 375.969 5.160 40 10 GKCBLO Oc1c([C@@H](Nc2cccc[nH+]2)c2ccccc2F)cc(Cl)c2cccnc12 ZINC000005065549 570428180 /nfs/dbraw/zinc/42/81/80/570428180.db2.gz CWNKFDCPRPBCRF-IBGZPJMESA-N 1 2 379.822 5.329 40 10 GKCBLO CCN(CC)c1ccc([C@H]([NH2+]C[C@H]2CCCCO2)C(Cl)(Cl)Cl)cc1 ZINC000001667977 212254587 /nfs/dbraw/zinc/25/45/87/212254587.db2.gz LQBYSZDCMCCWBY-SJORKVTESA-N 1 2 393.786 5.103 40 10 GKCBLO O=C1C(c2ccccc2)Sc2c3ccccc3c(-c3ccc(Cl)cc3)n[n+]21 ZINC000012249682 204387731 /nfs/dbraw/zinc/38/77/31/204387731.db2.gz UJWKSVKIKILFHI-UHFFFAOYSA-O 1 2 389.887 5.728 40 10 GKCBLO CCCN(CCC)c1ccc(Cc2ccc([NH+](CCC)CCC)cc2N)c(N)c1 ZINC000001593772 570265647 /nfs/dbraw/zinc/26/56/47/570265647.db2.gz FNBRAUWOLHIHNS-UHFFFAOYSA-N 1 2 396.623 5.695 40 10 GKCBLO