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@@H]([NH2+][C@H]1CCOC2(CCCC2)C1)c1cccc(Cl)c1O ZINC000287666725 535809215 /nfs/dbraw/zinc/80/92/15/535809215.db2.gz LYAUDQCUWILFSK-XJKSGUPXSA-N 1 2 323.864 4.578 20 10 DJCDLO CC[C@@H]([NH2+][C@@H](CC)c1cccc(Cl)c1O)c1ccncc1 ZINC000287637189 131291932 /nfs/dbraw/zinc/29/19/32/131291932.db2.gz KSSQSLMPOFKHEW-CVEARBPZSA-N 1 2 304.821 4.633 20 10 DJCDLO CCc1nc([C@@H](C)[NH2+][C@H](CC)c2cccc(Cl)c2O)cs1 ZINC000287780388 131300087 /nfs/dbraw/zinc/30/00/87/131300087.db2.gz SCYQRAZYOILROX-ZWNOBZJWSA-N 1 2 324.877 4.866 20 10 DJCDLO CC[C@H]([NH2+][C@H]1CCOC2(CCCC2)C1)c1cccc(Cl)c1O ZINC000287666703 535946989 /nfs/dbraw/zinc/94/69/89/535946989.db2.gz LYAUDQCUWILFSK-BBRMVZONSA-N 1 2 323.864 4.578 20 10 DJCDLO CC[C@H]([NH2+]Cc1nc(C(C)C)cs1)c1cccc(Cl)c1O ZINC000287795741 131300368 /nfs/dbraw/zinc/30/03/68/131300368.db2.gz TVSWXSDIYCHMSE-ZDUSSCGKSA-N 1 2 324.877 4.866 20 10 DJCDLO C[C@H]([NH2+][C@@H]1CCSc2ccccc21)c1ccc(F)c(F)c1O ZINC000191203323 525579384 /nfs/dbraw/zinc/57/93/84/525579384.db2.gz POXGXPHMNUUTOD-IINYFYTJSA-N 1 2 321.392 4.558 20 10 DJCDLO CC[C@@H]([NH2+]Cc1nc(C(C)C)cs1)c1cccc(Cl)c1O ZINC000287795740 535806408 /nfs/dbraw/zinc/80/64/08/535806408.db2.gz TVSWXSDIYCHMSE-CYBMUJFWSA-N 1 2 324.877 4.866 20 10 DJCDLO CC[C@H]([NH2+][C@@H]1CCOC2(CCCC2)C1)c1cccc(Cl)c1O ZINC000287666711 535939838 /nfs/dbraw/zinc/93/98/38/535939838.db2.gz LYAUDQCUWILFSK-CJNGLKHVSA-N 1 2 323.864 4.578 20 10 DJCDLO CC[C@H]([NH2+]Cc1ccco1)c1cc(Cl)cc(Cl)c1O ZINC000287092042 131263590 /nfs/dbraw/zinc/26/35/90/131263590.db2.gz WEYJFYJWSVUDLZ-ZDUSSCGKSA-N 1 2 300.185 4.533 20 10 DJCDLO C[C@@H]([NH2+][C@@H]1CCSc2ccccc21)c1ccc(F)c(F)c1O ZINC000191203341 525651169 /nfs/dbraw/zinc/65/11/69/525651169.db2.gz POXGXPHMNUUTOD-QMTHXVAHSA-N 1 2 321.392 4.558 20 10 DJCDLO CC[C@@H]([NH2+]Cc1nc(C2CC2)cs1)c1cccc(Cl)c1O ZINC000287552422 535806399 /nfs/dbraw/zinc/80/63/99/535806399.db2.gz FSDJJMMIQRTMAS-CYBMUJFWSA-N 1 2 322.861 4.620 20 10 DJCDLO CC[C@H]([NH2+][C@@H](CC)c1cccc(Cl)c1O)c1ccncc1 ZINC000287637191 535930354 /nfs/dbraw/zinc/93/03/54/535930354.db2.gz KSSQSLMPOFKHEW-HOTGVXAUSA-N 1 2 304.821 4.633 20 10 DJCDLO CCc1nc([C@H](C)[NH2+][C@H](CC)c2cccc(Cl)c2O)cs1 ZINC000287780381 131299467 /nfs/dbraw/zinc/29/94/67/131299467.db2.gz SCYQRAZYOILROX-GXFFZTMASA-N 1 2 324.877 4.866 20 10 DJCDLO CC[C@@H]([NH2+][C@@H]1CCOC2(CCCC2)C1)c1cccc(Cl)c1O ZINC000287666716 535808506 /nfs/dbraw/zinc/80/85/06/535808506.db2.gz LYAUDQCUWILFSK-CZUORRHYSA-N 1 2 323.864 4.578 20 10 DJCDLO CC[C@@H]([NH2+][C@H](CC)c1cccc(Cl)c1O)c1ccncc1 ZINC000287637193 535808820 /nfs/dbraw/zinc/80/88/20/535808820.db2.gz KSSQSLMPOFKHEW-HZPDHXFCSA-N 1 2 304.821 4.633 20 10 DJCDLO CC[C@H]([NH2+]Cc1ccoc1)c1cc(Cl)cc(Cl)c1O ZINC000287809303 131301449 /nfs/dbraw/zinc/30/14/49/131301449.db2.gz UOVPPWSAURAEKO-ZDUSSCGKSA-N 1 2 300.185 4.533 20 10 DJCDLO C[C@H]([NH2+][C@H]1CCSc2ccccc21)c1ccc(F)c(F)c1O ZINC000191203360 525629699 /nfs/dbraw/zinc/62/96/99/525629699.db2.gz POXGXPHMNUUTOD-HZMBPMFUSA-N 1 2 321.392 4.558 20 10 DJCDLO Oc1c(Cl)cccc1C[NH2+][C@H]1CCSc2ccc(F)cc21 ZINC000158088546 526329450 /nfs/dbraw/zinc/32/94/50/526329450.db2.gz BQTPFLMBFIWRRO-AWEZNQCLSA-N 1 2 323.820 4.511 20 10 DJCDLO CC[C@H]([NH2+]Cc1nc(C2CC2)cs1)c1cccc(Cl)c1O ZINC000287552429 131286794 /nfs/dbraw/zinc/28/67/94/131286794.db2.gz FSDJJMMIQRTMAS-ZDUSSCGKSA-N 1 2 322.861 4.620 20 10 DJCDLO CC[C@@H]([NH2+][C@@H](CC)c1ccncc1)c1cccc(Cl)c1O ZINC000287637195 131292659 /nfs/dbraw/zinc/29/26/59/131292659.db2.gz KSSQSLMPOFKHEW-JKSUJKDBSA-N 1 2 304.821 4.633 20 10 DJCDLO CCc1nc([C@@H](C)[NH2+][C@@H](CC)c2cccc(Cl)c2O)cs1 ZINC000287780385 131299630 /nfs/dbraw/zinc/29/96/30/131299630.db2.gz SCYQRAZYOILROX-MFKMUULPSA-N 1 2 324.877 4.866 20 10 DJCDLO CC(C)OCCCC[NH2+][C@H](C)c1ccc(Cl)c(Cl)c1O ZINC000186530235 519761322 /nfs/dbraw/zinc/76/13/22/519761322.db2.gz SFVXZJJSFSYZMV-LLVKDONJSA-N 1 2 320.260 4.555 20 10 DJCDLO CSc1ccc([C@H](C)[NH2+]Cc2cccc(Cl)c2O)cc1 ZINC000158094786 526074271 /nfs/dbraw/zinc/07/42/71/526074271.db2.gz ZVOBBKUCPCZOCB-NSHDSACASA-N 1 2 307.846 4.618 20 10 DJCDLO Oc1c(Cl)cc(Cl)cc1C[NH2+]Cc1ccccc1Cl ZINC000020545080 182229331 /nfs/dbraw/zinc/22/93/31/182229331.db2.gz SOQZKYAFFJNXDJ-UHFFFAOYSA-N 1 2 316.615 4.642 20 10 DJCDLO CC[C@@H]([NH2+]Cc1ccco1)c1cc(Cl)cc(Cl)c1O ZINC000287092039 131264116 /nfs/dbraw/zinc/26/41/16/131264116.db2.gz WEYJFYJWSVUDLZ-CYBMUJFWSA-N 1 2 300.185 4.533 20 10 DJCDLO CC[C@H]([NH2+]C1CC(F)(F)C1)c1cc(Cl)cc(Cl)c1O ZINC000287275569 131272945 /nfs/dbraw/zinc/27/29/45/131272945.db2.gz BEDWRMAALPTAKR-NSHDSACASA-N 1 2 310.171 4.537 20 10 DJCDLO CCc1nc([C@H](C)[NH2+][C@@H](CC)c2cccc(Cl)c2O)cs1 ZINC000287780378 131299904 /nfs/dbraw/zinc/29/99/04/131299904.db2.gz SCYQRAZYOILROX-GWCFXTLKSA-N 1 2 324.877 4.866 20 10 DJCDLO CC[C@@H]([NH2+]Cc1ccoc1)c1cc(Cl)cc(Cl)c1O ZINC000287809292 131301658 /nfs/dbraw/zinc/30/16/58/131301658.db2.gz UOVPPWSAURAEKO-CYBMUJFWSA-N 1 2 300.185 4.533 20 10 DJCDLO CC[C@@H]([NH2+]C1CC(F)(F)C1)c1cc(Cl)cc(Cl)c1O ZINC000287275566 131272905 /nfs/dbraw/zinc/27/29/05/131272905.db2.gz BEDWRMAALPTAKR-LLVKDONJSA-N 1 2 310.171 4.537 20 10 DJCDLO CSc1ccc([C@@H](C)[NH2+]Cc2cccc(Cl)c2O)cc1 ZINC000158094921 526059610 /nfs/dbraw/zinc/05/96/10/526059610.db2.gz ZVOBBKUCPCZOCB-LLVKDONJSA-N 1 2 307.846 4.618 20 10 DJCDLO Oc1c(Cl)cccc1C[NH2+][C@@H]1CCSc2ccc(F)cc21 ZINC000158088394 526330095 /nfs/dbraw/zinc/33/00/95/526330095.db2.gz BQTPFLMBFIWRRO-CQSZACIVSA-N 1 2 323.820 4.511 20 10 DJCDLO Oc1c(Cl)cc(Cl)cc1C[NH2+]C1CCCCCCC1 ZINC000019982335 182172982 /nfs/dbraw/zinc/17/29/82/182172982.db2.gz PUQGAAZUHJSOOJ-UHFFFAOYSA-N 1 2 302.245 4.902 20 10 DJCDLO C[C@@H]([NH2+][C@H]1CCSc2ccccc21)c1ccc(F)c(F)c1O ZINC000191203376 525690460 /nfs/dbraw/zinc/69/04/60/525690460.db2.gz POXGXPHMNUUTOD-YGRLFVJLSA-N 1 2 321.392 4.558 20 10 DJCDLO