smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)cc1C(=O)N1CCOCC1 ZINC000059922896 554472669 /nfs/dbraw/zinc/47/26/69/554472669.db2.gz KRUVGMCJDCFKFO-UHFFFAOYSA-N -2 1 547.615 1.868 40 0 KDABML COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1C(=O)N1CCOCC1 ZINC000060028551 554493403 /nfs/dbraw/zinc/49/34/03/554493403.db2.gz VOSAIQCYESPTGG-UHFFFAOYSA-N -2 1 532.600 2.164 40 0 KDABML COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)N[C@@H](C)C(=O)[O-])c([O-])c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)c(OC)c1 ZINC000067903079 291714465 /nfs/dbraw/zinc/71/44/65/291714465.db2.gz URBFANMWRODMRT-IWBXGFBMSA-N -2 1 729.688 1.155 40 0 biogenic,in-vitro KDABML COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)N[C@H](C)C(=O)[O-])c([O-])c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)c(OC)c1 ZINC000067903082 291714476 /nfs/dbraw/zinc/71/44/76/291714476.db2.gz URBFANMWRODMRT-RMHNHSADSA-N -2 1 729.688 1.155 40 0 biogenic,in-vitro KDABML CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000095611937 553705829 /nfs/dbraw/zinc/70/58/29/553705829.db2.gz NTSBFTNRWQVBCA-IVGDYKFASA-N -2 1 795.939 1.125 40 0 KDABML NCC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(C(=O)[O-])c1I ZINC000097978434 1066435336 /nfs/dbraw/zinc/43/53/36/1066435336.db2.gz FUOXCOHIWKJOMU-UHFFFAOYSA-N -2 1 615.887 1.794 40 0 KDABML O=C([O-])CCC(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-] ZINC000098042973 554123618 /nfs/dbraw/zinc/12/36/18/554123618.db2.gz YJGDBIPJPLHQKF-VIFPVBQESA-N -2 1 533.056 1.578 40 0 KDABML O=C([O-])CCC(=O)N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-] ZINC000098042974 554123526 /nfs/dbraw/zinc/12/35/26/554123526.db2.gz YJGDBIPJPLHQKF-SECBINFHSA-N -2 1 533.056 1.578 40 0 KDABML Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)NCC(=O)N[C@H](C(=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1)C(C)C ZINC000101379203 554747637 /nfs/dbraw/zinc/74/76/37/554747637.db2.gz CDWSCVRLKDBMQF-SRGWNRLKSA-N -2 1 529.590 1.614 40 0 KDABML CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000150485013 571515648 /nfs/dbraw/zinc/51/56/48/571515648.db2.gz NONBZTYCHSGHGG-SKKKGAJSSA-N -2 1 784.783 1.028 40 0 KDABML CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F ZINC000150663790 571528449 /nfs/dbraw/zinc/52/84/49/571528449.db2.gz HULKIXRFKRCRHD-JLLPCOHGSA-N -2 1 765.699 1.061 40 0 KDABML CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000197997219 1066405918 /nfs/dbraw/zinc/40/59/18/1066405918.db2.gz NONBZTYCHSGHGG-CSBHBGLHSA-N -2 1 784.783 1.028 40 0 KDABML CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000197997223 1066406104 /nfs/dbraw/zinc/40/61/04/1066406104.db2.gz NONBZTYCHSGHGG-GKIKGMKOSA-N -2 1 784.783 1.028 40 0 KDABML CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000197997228 1066406047 /nfs/dbraw/zinc/40/60/47/1066406047.db2.gz NONBZTYCHSGHGG-XAZDILKDSA-N -2 1 784.783 1.028 40 0 KDABML CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F ZINC000255977513 572304471 /nfs/dbraw/zinc/30/44/71/572304471.db2.gz HULKIXRFKRCRHD-YCAMKHIRSA-N -2 1 765.699 1.061 40 0 KDABML Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1Cc1c(C)[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c1=O ZINC000263616649 572131382 /nfs/dbraw/zinc/13/13/82/572131382.db2.gz JXTPXZSBXACXHS-KDURUIRLSA-N -3 1 520.545 1.948 40 0 KDABML Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1Cc1c(C)[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c1=O ZINC000263616650 572131401 /nfs/dbraw/zinc/13/14/01/572131401.db2.gz JXTPXZSBXACXHS-OALUTQOASA-N -3 1 520.545 1.948 40 0 KDABML Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1Cc1c(C)[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c1=O ZINC000263616651 572131393 /nfs/dbraw/zinc/13/13/93/572131393.db2.gz JXTPXZSBXACXHS-RTBURBONSA-N -3 1 520.545 1.948 40 0 KDABML O=C([O-])CN1C(=O)N/C(=C/c2cc(I)cc(I)c2[O-])C1=O ZINC000408590913 572267958 /nfs/dbraw/zinc/26/79/58/572267958.db2.gz HBVDINZHEIOOFF-KRXBUXKQSA-N -2 1 514.013 1.579 40 0 KDABML O=C([O-])COc1c(I)cc(/C=C2/NC(=S)[N-]C2=O)cc1I ZINC000408787160 1066208937 /nfs/dbraw/zinc/20/89/37/1066208937.db2.gz SPEBILKDQPNCBV-FPYGCLRLSA-N -2 1 530.081 1.704 40 0 KDABML O=C([O-])COc1c(I)cc(/C=C2/NC(=O)[N-]C2=O)cc1I ZINC000408789510 1066208893 /nfs/dbraw/zinc/20/88/93/1066208893.db2.gz JTCAEFNQFQVTNB-FPYGCLRLSA-N -2 1 514.013 1.540 40 0 KDABML CCN(CC)c1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])C(Br)(Br)P(=O)([O-])[O-])[C@H](O)[C@@H]1O ZINC001529035899 1066421699 /nfs/dbraw/zinc/42/16/99/1066421699.db2.gz ILXFKEOLRYLPJG-AEHQLWAISA-N -4 1 719.110 1.190 40 0 KDABML CCN(CC)c1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])C(Br)(Br)[P@](=O)([O-])O)[C@H](O)[C@@H]1O ZINC001529035899 1066421695 /nfs/dbraw/zinc/42/16/95/1066421695.db2.gz ILXFKEOLRYLPJG-AEHQLWAISA-N -3 1 719.110 1.190 40 0 KDABML Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O)[C@H](OC(=O)c2ccc(C(=O)c3ccccc3)cc2)[C@@H]1O ZINC001529040324 1066422206 /nfs/dbraw/zinc/42/22/06/1066422206.db2.gz AWJJLYZBWRIBCZ-ZPDADZDASA-N -3 1 715.398 1.467 40 0 KDABML Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O)[C@H](OC(=O)c2ccc(C(=O)c3ccccc3)cc2)[C@@H]1O ZINC001529040324 1066422199 /nfs/dbraw/zinc/42/21/99/1066422199.db2.gz AWJJLYZBWRIBCZ-ZPDADZDASA-N -3 1 715.398 1.467 40 0 KDABML