smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(/N=C/c2c(C)c(Cl)c(C)c(Br)c2O)c(N)c1 ZINC000001052367 219359802 /nfs/dbraw/zinc/35/98/02/219359802.db2.gz OZXJGRLUDYICAM-IFRROFPPSA-N 0 1 367.674 5.066 10 30 FKEEMN CCCCCOc1ccc(C=Nn2c(=S)[nH]nc2-c2ccccc2)cc1 ZINC000002357786 520250360 /nfs/dbraw/zinc/25/03/60/520250360.db2.gz FPNJTABJICDEAD-QNGOZBTKSA-N 0 1 366.490 5.059 10 30 FKEEMN CC(N=Nc1c(Cl)cc(Cl)cc1Cl)c1cc(Cl)ccc1O ZINC000004300168 207011531 /nfs/dbraw/zinc/01/15/31/207011531.db2.gz CYVDGZYJHHYIIU-FBCYGCLPSA-N 0 1 364.059 5.842 10 30 FKEEMN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccccc1Cl ZINC000005174775 219658150 /nfs/dbraw/zinc/65/81/50/219658150.db2.gz BENNASCMHHJLCO-CIAFOILYSA-N 0 1 368.824 5.102 10 30 FKEEMN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc(C)cc1C ZINC000005570775 204216588 /nfs/dbraw/zinc/21/65/88/204216588.db2.gz UASHKYUFFWZDNX-LPYMAVHISA-N 0 1 362.433 5.065 10 30 FKEEMN CCN(CC)c1ccc(C=Nc2ccc3nc(C(F)(F)F)[nH]c3c2)cc1 ZINC000005927881 570638937 /nfs/dbraw/zinc/63/89/37/570638937.db2.gz RDODCKMLVONEFH-FSJBWODESA-N 0 1 360.383 5.179 10 30 FKEEMN FC(F)(F)c1nc2ccc(N=Cc3cccc(Br)c3)cc2[nH]1 ZINC000005942027 570638852 /nfs/dbraw/zinc/63/88/52/570638852.db2.gz YDIZXDBMJVRZTJ-DNTJNYDQSA-N 0 1 368.156 5.095 10 30 FKEEMN N#Cc1c(C=C(c2ccccc2)c2ccccc2)cc(-c2ccccc2)[nH]c1=O ZINC000017377410 210236584 /nfs/dbraw/zinc/23/65/84/210236584.db2.gz RENLKIWQISQEEG-UHFFFAOYSA-N 0 1 374.443 5.502 10 30 FKEEMN CC(N=Nc1ccc([N+](=O)[O-])cc1)c1ccc(OCc2ccccc2)cc1 ZINC000020159953 518465238 /nfs/dbraw/zinc/46/52/38/518465238.db2.gz OUBJVGGTICZXKN-CJLVFECKSA-N 0 1 361.401 5.010 10 30 FKEEMN CCc1c(C)sc2c1CCN(Cc1ccccc1C#N)[C@@H]2c1ccccc1 ZINC000021337829 220357188 /nfs/dbraw/zinc/35/71/88/220357188.db2.gz FWFWIJJQHYXQSP-HSZRJFAPSA-N 0 1 372.537 5.638 10 30 FKEEMN CCc1c(C)sc2c1CCN(Cc1ccccc1C#N)[C@H]2c1ccccc1 ZINC000021337831 220357217 /nfs/dbraw/zinc/35/72/17/220357217.db2.gz FWFWIJJQHYXQSP-QHCPKHFHSA-N 0 1 372.537 5.638 10 30 FKEEMN Cc1cc(NC(=N[C@@H](C)C(C)(C)C)Nc2nccs2)c2ccccc2n1 ZINC000029569500 210243350 /nfs/dbraw/zinc/24/33/50/210243350.db2.gz APSCGBRBKJTSAJ-AWEZNQCLSA-N 0 1 367.522 5.314 10 30 FKEEMN O=C(/C=C\C1=C(N2CCCCC2)Cc2ccccc21)c1ccc(Cl)cc1 ZINC000033376569 208089327 /nfs/dbraw/zinc/08/93/27/208089327.db2.gz AKQPMFXBYIHSPS-SEYXRHQNSA-N 0 1 363.888 5.532 10 30 FKEEMN CCN(CC)c1ccc(C=[NH+][N-]c2nc(-c3cccs3)cs2)cc1 ZINC000033409517 520884594 /nfs/dbraw/zinc/88/45/94/520884594.db2.gz ZHPIBIMILNIRTE-UNOMPAQXSA-N 0 1 356.520 5.164 10 30 FKEEMN CCN(CC)c1ccc(CN=Nc2nc(-c3ccccc3)cs2)cc1 ZINC000033905189 520885048 /nfs/dbraw/zinc/88/50/48/520885048.db2.gz ZOITXXRMRSOOIE-STZFKDTASA-N 0 1 350.491 5.102 10 30 FKEEMN C=CCC(O)(CC=C)c1ccc(C[N@H+](CCC)Cc2ccc(C)s2)o1 ZINC000036154604 210169595 /nfs/dbraw/zinc/16/95/95/210169595.db2.gz RTNWUVNDKVNPCD-UHFFFAOYSA-N 0 1 359.535 5.402 10 30 FKEEMN CCCCOc1ccc(C=Nn2c(=S)[nH]nc2C2CCCCC2)cc1 ZINC000036252949 205008642 /nfs/dbraw/zinc/00/86/42/205008642.db2.gz CNOMMKJQRBXDSY-ZHZULCJRSA-N 0 1 358.511 5.049 10 30 FKEEMN CC(C)(C)c1cc(C=[NH+][N-]c2nc3ccccc3[nH]2)cc(C(C)(C)C)c1O ZINC000050538783 205179692 /nfs/dbraw/zinc/17/96/92/205179692.db2.gz ZKIOLZULAHLFJY-QRVIBDJDSA-N 0 1 364.493 5.310 10 30 FKEEMN COc1cc(C)ccc1/C=C\C(=O)c1ccc(OCc2ccccc2)cc1O ZINC000085475853 522256093 /nfs/dbraw/zinc/25/60/93/522256093.db2.gz DYJRUULHFSTCQA-RAXLEYEMSA-N 0 1 374.436 5.184 10 30 FKEEMN CCCOC(=O)c1ccc(/N=C\c2cc(Cl)cc(Cl)c2O)cc1 ZINC000100209075 520222076 /nfs/dbraw/zinc/22/20/76/520222076.db2.gz FKYNWSRSQFDDQR-JMIUGGIZSA-N 0 1 352.217 5.016 10 30 FKEEMN Oc1c(Cl)cc(Cl)cc1/C=N\c1ccc(Nc2ccccc2)cc1 ZINC000100485183 205944104 /nfs/dbraw/zinc/94/41/04/205944104.db2.gz DBYOPSAQYAKIQV-UUYOSTAYSA-N 0 1 357.240 6.193 10 30 FKEEMN CCCCCCCCCC[C@@]1(OC)C=CC(/N=C\c2ccccc2)=CC1 ZINC000103677833 222340794 /nfs/dbraw/zinc/34/07/94/222340794.db2.gz OTLYEPSUNBGDDW-VHBBHFJJSA-N 0 1 353.550 6.865 10 30 FKEEMN CCCCCCCCCC[C@@]1(OC)C=CC(/N=C/c2ccccc2)=CC1 ZINC000103677838 222341143 /nfs/dbraw/zinc/34/11/43/222341143.db2.gz OTLYEPSUNBGDDW-YPIBWQMHSA-N 0 1 353.550 6.865 10 30 FKEEMN CCCCCCCCCC[C@]1(OC)C=CC(/N=C\c2ccccc2)=CC1 ZINC000103677842 222341053 /nfs/dbraw/zinc/34/10/53/222341053.db2.gz OTLYEPSUNBGDDW-OQICMLARSA-N 0 1 353.550 6.865 10 30 FKEEMN CCCCCCCCCC[C@]1(OC)C=CC(/N=C/c2ccccc2)=CC1 ZINC000103677847 222341411 /nfs/dbraw/zinc/34/14/11/222341411.db2.gz OTLYEPSUNBGDDW-UZSVZKDMSA-N 0 1 353.550 6.865 10 30 FKEEMN CCCCCCCCCCO[C@@]1(C)C=CC(/N=C\c2ccccc2)=CC1 ZINC000103720339 209255525 /nfs/dbraw/zinc/25/55/25/209255525.db2.gz NGKGUYAICYSWPH-OQICMLARSA-N 0 1 353.550 6.865 10 30 FKEEMN CCCCCCCCCCO[C@@]1(C)C=CC(/N=C/c2ccccc2)=CC1 ZINC000103720343 222342539 /nfs/dbraw/zinc/34/25/39/222342539.db2.gz NGKGUYAICYSWPH-UZSVZKDMSA-N 0 1 353.550 6.865 10 30 FKEEMN CCCCCCCCCCO[C@]1(C)C=CC(/N=C\c2ccccc2)=CC1 ZINC000103720346 222342994 /nfs/dbraw/zinc/34/29/94/222342994.db2.gz NGKGUYAICYSWPH-VHBBHFJJSA-N 0 1 353.550 6.865 10 30 FKEEMN CCCCCCCCCCO[C@]1(C)C=CC(/N=C/c2ccccc2)=CC1 ZINC000103720349 222342431 /nfs/dbraw/zinc/34/24/31/222342431.db2.gz NGKGUYAICYSWPH-YPIBWQMHSA-N 0 1 353.550 6.865 10 30 FKEEMN CC(N=Nc1c(Cl)cc(Cl)cc1Cl)c1cc(Cl)ccc1O ZINC000254882955 519351988 /nfs/dbraw/zinc/35/19/88/519351988.db2.gz CYVDGZYJHHYIIU-UHFFFAOYSA-N 0 1 364.059 5.842 10 30 FKEEMN CCCCCCC[C@]1(OCCCC)C=CC(N=Cc2ccccc2)=CC1 ZINC000255003904 520070503 /nfs/dbraw/zinc/07/05/03/520070503.db2.gz GBERYAJUKJSPTM-DEOSSOPVSA-N 0 1 353.550 6.865 10 30 FKEEMN CCCCCCC[C@@]1(OCCCC)C=CC(N=Cc2ccccc2)=CC1 ZINC000255003905 520068043 /nfs/dbraw/zinc/06/80/43/520068043.db2.gz GBERYAJUKJSPTM-XMMPIXPASA-N 0 1 353.550 6.865 10 30 FKEEMN O=[N+]([O-])c1ccc(C=NN=c2[nH]c3c(cc(Cl)cc3Cl)s2)s1 ZINC000263625813 571318506 /nfs/dbraw/zinc/31/85/06/571318506.db2.gz PMTUGDRYGZSCAB-UHFFFAOYSA-N 0 1 373.246 5.019 10 30 FKEEMN