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)(C)c1ccc([O-])c(/N=C/c2cc(Cl)cc(Br)c2[O-])c1 ZINC000001228853 212231356 /nfs/dbraw/zinc/23/13/56/212231356.db2.gz XBUKUGMSCUTYFI-AWQFTUOYSA-N -2 3 382.685 5.562 50 30 GKEAHL CCCCCCCCCCCCCCCCCCC1C(=O)[N-]C(=S)N=C1[O-] ZINC000100724842 519994688 /nfs/dbraw/zinc/99/46/88/519994688.db2.gz JCGYZANVRACSRZ-UHFFFAOYSA-N -2 3 396.641 5.785 50 30 GKEAHL [O-]c1ccccc1/N=C(C(=N/c1ccccc1[O-])/c1ccccc1)\c1ccccc1 ZINC000103644201 526370463 /nfs/dbraw/zinc/37/04/63/526370463.db2.gz CSKQFTYVPABQDQ-NBHCHVEOSA-N -2 3 392.458 6.040 50 30 GKEAHL O=[N+]([O-])c1cc(Cc2ccccc2Cl)cc(/C=N/c2ccccc2[O-])c1[O-] ZINC000005173331 570491884 /nfs/dbraw/zinc/49/18/84/570491884.db2.gz KKHAMMKRTFZBPO-WSDLNYQXSA-N -2 3 382.803 5.001 50 30 GKEAHL [O-]c1ccccc1N=C(C(=Nc1ccccc1[O-])c1ccccc1)c1ccccc1 ZINC000252597541 571004297 /nfs/dbraw/zinc/00/42/97/571004297.db2.gz CSKQFTYVPABQDQ-UHFFFAOYSA-N -2 3 392.458 6.040 50 30 GKEAHL Cc1c(Cl)c(C)c([N+](=O)[O-])c([O-])c1/C=N/c1cc(C(C)(C)C)ccc1[O-] ZINC000001958443 209344047 /nfs/dbraw/zinc/34/40/47/209344047.db2.gz NCRSJAXBJILNBJ-ZVBGSRNCSA-N -2 3 376.840 5.324 50 30 GKEAHL [O-]c1ccc(Cl)cc1/C=N/c1ccccc1/N=C/c1cc(Cl)ccc1[O-] ZINC000104212209 570299544 /nfs/dbraw/zinc/29/95/44/570299544.db2.gz CSIRXWCKACJTAW-ASIDMNOUSA-N -2 3 385.250 5.906 50 30 GKEAHL C=CCc1cccc(C=Nn2c(-c3ccc(C(C)(C)C)cc3)n[n-]c2=S)c1[O-] ZINC000005669442 570450734 /nfs/dbraw/zinc/45/07/34/570450734.db2.gz CCAYAAZFLHHLOL-OEAKJJBVSA-N -2 3 392.528 5.221 50 30 GKEAHL CCC[C@H](C)c1ccc([O-])c(/N=C/c2cc(Br)cc(Cl)c2[O-])c1 ZINC000003114646 570466450 /nfs/dbraw/zinc/46/64/50/570466450.db2.gz NUGBPKFJXHUKHK-JYQBEENSSA-N -2 3 396.712 6.168 50 30 GKEAHL [O-]c1ccc2ccccc2c1C=Nn1c(=S)[n-]nc1-c1cccc(Cl)c1 ZINC000002235731 203932637 /nfs/dbraw/zinc/93/26/37/203932637.db2.gz JCNXZQHIGXHDMU-SRZZPIQSSA-N -2 3 380.860 5.002 50 30 GKEAHL Cc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2[O-])c([O-])c1 ZINC000005173337 570492056 /nfs/dbraw/zinc/49/20/56/570492056.db2.gz PGCCBECMXDQXGR-FSJBWODESA-N -2 3 396.830 5.309 50 30 GKEAHL CC[C@H](C)c1ccc([O-])c(N=Cc2cc([N+](=O)[O-])cc(Br)c2[O-])c1 ZINC000252622951 571034380 /nfs/dbraw/zinc/03/43/80/571034380.db2.gz OGKHBQUHYBMLRK-JTQLQIEISA-N -2 3 393.237 5.033 50 30 GKEAHL CC[C@@H](C)c1ccc([O-])c(N=Cc2cc([N+](=O)[O-])cc(Br)c2[O-])c1 ZINC000252622952 571034465 /nfs/dbraw/zinc/03/44/65/571034465.db2.gz OGKHBQUHYBMLRK-SNVBAGLBSA-N -2 3 393.237 5.033 50 30 GKEAHL Cc1cc2nc(-c3cc(/N=C/c4cc(Cl)ccc4[O-])ccc3[O-])oc2cc1C ZINC000005541730 525667140 /nfs/dbraw/zinc/66/71/40/525667140.db2.gz LEVXBCOMVDXXFH-BHGWPJFGSA-N -2 3 392.842 5.927 50 30 GKEAHL Cc1ccc2nc(-c3ccc(/N=C/c4cc(Cl)ccc4[O-])cc3[O-])oc2c1 ZINC000017206897 526241356 /nfs/dbraw/zinc/24/13/56/526241356.db2.gz WHMQSYGWOXFOKF-FOKLQQMPSA-N -2 3 378.815 5.618 50 30 GKEAHL [O-]c1ccc(Cl)cc1C=Nc1ccccc1N=Cc1cc(Cl)ccc1[O-] ZINC000254402590 570922929 /nfs/dbraw/zinc/92/29/29/570922929.db2.gz CSIRXWCKACJTAW-UHFFFAOYSA-N -2 3 385.250 5.906 50 30 GKEAHL CCCCCCCCCCCCCC(=O)Nc1ccc(CP(=O)([O-])[O-])cc1 ZINC000064857890 519988419 /nfs/dbraw/zinc/98/84/19/519988419.db2.gz OUXAHVRWFHOKHY-UHFFFAOYSA-N -2 3 397.496 6.004 50 30 in-vitro GKEAHL CC(C)(C)c1cc(Cl)c([O-])c(/N=C/c2cc(Cc3ccccc3)ccc2[O-])c1 ZINC000001924032 570449949 /nfs/dbraw/zinc/44/99/49/570449949.db2.gz VTLTUYIEKGDLAU-CVKSISIWSA-N -2 3 393.914 6.390 50 30 GKEAHL [O-]c1ccccc1/N=C/c1c2c(cc(Br)c1[O-])oc1c2CCCC1 ZINC000001209249 212229695 /nfs/dbraw/zinc/22/96/95/212229695.db2.gz SQTLEAKPDIJBLY-UFFVCSGVSA-N -2 3 386.245 5.236 50 30 GKEAHL CC(C)(C)c1cc(Cl)c([O-])c(/N=C/c2cc(Br)ccc2[O-])c1 ZINC000001496897 206383842 /nfs/dbraw/zinc/38/38/42/206383842.db2.gz FPBPJLBSOYYHHQ-AWQFTUOYSA-N -2 3 382.685 5.562 50 30 GKEAHL [O-]c1ccc2ccccc2c1/C=N/c1ccc([O-])c(-c2nc3ccccc3s2)c1 ZINC000001782933 209337989 /nfs/dbraw/zinc/33/79/89/209337989.db2.gz RJMOCCPFIMOART-AFUMVMLFSA-N -2 3 396.471 6.278 50 30 GKEAHL Cc1cc([O-])c(/C=N/c2ccc(-c3nc4ccccc4o3)c([O-])c2)c(C)c1Cl ZINC000000864797 203861364 /nfs/dbraw/zinc/86/13/64/203861364.db2.gz FZGUPAMOIZWRTC-BHGWPJFGSA-N -2 3 392.842 5.927 50 30 GKEAHL [O-]c1ccc(Cl)cc1/C=N/c1ccc([O-])c(-c2nc3ccccc3s2)c1 ZINC000100812532 526346407 /nfs/dbraw/zinc/34/64/07/526346407.db2.gz RKGZQJKMWUYTFR-SSDVNMTOSA-N -2 3 380.856 5.779 50 30 GKEAHL [O-]/N=C(\CCCCCC/C(=N\[O-])c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000004836765 527586828 /nfs/dbraw/zinc/58/68/28/527586828.db2.gz YPCAVKWZZNZNJE-BLVCXSLXSA-N -2 3 393.314 6.391 50 30 GKEAHL CC[C@H](C)c1ccc([O-])c(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])c1 ZINC000100507076 522038907 /nfs/dbraw/zinc/03/89/07/522038907.db2.gz OGKHBQUHYBMLRK-XPAGJJBOSA-N -2 3 393.237 5.033 50 30 GKEAHL CC[C@@H](C)c1ccc([O-])c(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])c1 ZINC000100507075 522428347 /nfs/dbraw/zinc/42/83/47/522428347.db2.gz OGKHBQUHYBMLRK-XTTRTJGBSA-N -2 3 393.237 5.033 50 30 GKEAHL [O-]/N=C(/c1ccccc1)c1ccccc1/N=C/c1cc(Br)ccc1[O-] ZINC000003185724 570331702 /nfs/dbraw/zinc/33/17/02/570331702.db2.gz BTWIEYKCQXBFKJ-JWKPFVQPSA-N -2 3 395.256 5.132 50 30 GKEAHL Cc1cc2nc(-c3cc(/N=C\c4cc([O-])ccc4Cl)ccc3[O-])oc2cc1C ZINC000004372857 570371863 /nfs/dbraw/zinc/37/18/63/570371863.db2.gz GQEZCJIYNCSPDB-MYKKPKGFSA-N -2 3 392.842 5.927 50 30 GKEAHL Cc1ccc([O-])c(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2[O-])c1 ZINC000005173333 570492016 /nfs/dbraw/zinc/49/20/16/570492016.db2.gz HINKBLJUDPAJML-FSJBWODESA-N -2 3 396.830 5.309 50 30 GKEAHL CC(C)(C)c1ccc([O-])c(/N=C/c2cc(Br)cc(Cl)c2[O-])c1 ZINC000003068721 570534007 /nfs/dbraw/zinc/53/40/07/570534007.db2.gz LVKBNIUSJSSYKW-AWQFTUOYSA-N -2 3 382.685 5.562 50 30 GKEAHL [O-]c1ccc(Cl)cc1C=Nc1cccc(N=Cc2cc(Cl)ccc2[O-])c1 ZINC000252621359 571033469 /nfs/dbraw/zinc/03/34/69/571033469.db2.gz MWPIOVFIDAJAMO-UHFFFAOYSA-N -2 3 385.250 5.906 50 30 GKEAHL