smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])Nc1ccccc1C(=O)N[N-]C(=O)c1ccc(COc2ccccc2)o1 ZINC000740044984 978665083 /nfs/dbraw/zinc/66/50/83/978665083.db2.gz DZRSJNZXCAPYBL-UHFFFAOYSA-N -2 0 395.371 3.023 20 50 GGGDRL O=C([O-])c1ccc2c(c1)CN(C(=O)N[N-]C(=O)c1c(Cl)cccc1Cl)C2 ZINC000740199927 978672299 /nfs/dbraw/zinc/67/22/99/978672299.db2.gz UXTOABGVSXPZFR-UHFFFAOYSA-N -2 0 394.214 3.062 20 50 GGGDRL CCCCc1ccc(NC(=S)N[N-]C(=O)c2cc(C)c(C(=O)[O-])o2)cc1 ZINC001595797025 982604171 /nfs/dbraw/zinc/60/41/71/982604171.db2.gz RKZOBYDHIOFYKA-UHFFFAOYSA-N -2 0 375.450 3.260 20 50 GGGDRL N#CC(=Cc1ccc(C(=O)[O-])cc1Cl)C(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000826379510 1441431227 /nfs/dbraw/zinc/43/12/27/1441431227.db2.gz UHBZZZFLQGKLSI-MKMNVTDBSA-N -2 0 379.763 3.008 20 50 GGGDRL CC(C)(C)[C@@H](C(=O)[O-])C(=O)N[N-]C(=O)c1sc2cc(F)ccc2c1Cl ZINC001602852931 971694684 /nfs/dbraw/zinc/69/46/84/971694684.db2.gz VMVUXGIMIQMOKV-SNVBAGLBSA-N -2 0 386.832 3.202 20 50 GGGDRL CC(C)C[C@H](CNC(=O)N[N-]C(=O)c1c(Cl)cccc1Cl)CC(=O)[O-] ZINC000851653336 955795757 /nfs/dbraw/zinc/79/57/57/955795757.db2.gz HXXAWAGLCRRASE-JTQLQIEISA-N -2 0 390.267 3.074 20 50 GGGDRL C[C@@H](Sc1ccccc1C(=O)NN=c1[n-]c(-c2ccccc2)no1)C(=O)[O-] ZINC000736716248 978351815 /nfs/dbraw/zinc/35/18/15/978351815.db2.gz JRDAABYQSVCQJJ-LLVKDONJSA-N -2 0 384.417 3.059 20 50 GGGDRL CCc1[nH]c(C(=O)NN=c2[n-]c(-c3ccc(Cl)cc3)no2)c(C)c1C(=O)[O-] ZINC000737245462 978391657 /nfs/dbraw/zinc/39/16/57/978391657.db2.gz ZXZMEHQFOVRWSN-UHFFFAOYSA-N -2 0 389.799 3.044 20 50 GGGDRL O=C([O-])c1ccc(NC(=O)NN=Cc2ccc(-c3ccc(C(=O)[O-])cc3)o2)cc1 ZINC000833149610 600724678 /nfs/dbraw/zinc/72/46/78/600724678.db2.gz WLEGQBNENNADNN-UHFFFAOYSA-N -2 0 393.355 3.499 20 50 GGGDRL C[C@H](Sc1ccccc1C(=O)N[N-]C(=O)c1cc2ccccc2o1)C(=O)[O-] ZINC000827917143 601324725 /nfs/dbraw/zinc/32/47/25/601324725.db2.gz ZDZACMWEVSBAAT-NSHDSACASA-N -2 0 384.413 3.073 20 50 GGGDRL CC(C)(C(=O)[O-])[C@H](NC(=O)N[N-]C(=O)c1cc2ccccc2o1)c1ccccc1 ZINC000826103965 604528913 /nfs/dbraw/zinc/52/89/13/604528913.db2.gz ZAWPWYKBAQEQIL-QGZVFWFLSA-N -2 0 395.415 3.229 20 50 GGGDRL CC(C)(C)[C@H](C(=O)[O-])C(=O)N[N-]C(=O)c1sc2cc(F)ccc2c1Cl ZINC001602852930 971694868 /nfs/dbraw/zinc/69/48/68/971694868.db2.gz VMVUXGIMIQMOKV-JTQLQIEISA-N -2 0 386.832 3.202 20 50 GGGDRL CC(C)c1ccc(-n2cc([O-])c(C(=O)NNc3ccc(C(=O)[O-])c(F)c3)n2)cc1 ZINC001591943090 976475582 /nfs/dbraw/zinc/47/55/82/976475582.db2.gz CJSUGSKISUDZBS-UHFFFAOYSA-N -2 0 398.394 3.296 20 50 GGGDRL CC(C)(C(=O)[O-])c1ccc(NC(=O)N[N-]C(=O)c2cc3ccccc3o2)cc1 ZINC001589637459 987555865 /nfs/dbraw/zinc/55/58/65/987555865.db2.gz CDZQBSFTFCHXEK-UHFFFAOYSA-N -2 0 381.388 3.262 20 50 GGGDRL CCc1cc(C(=O)[O-])ccc1NC(=O)N[N-]C(=O)c1cc(-c2ccccc2)on1 ZINC001597458092 987879318 /nfs/dbraw/zinc/87/93/18/987879318.db2.gz BXIHAWGMUPTONV-UHFFFAOYSA-N -2 0 394.387 3.069 20 50 GGGDRL CCc1cc(C(=O)[O-])ccc1NC(=O)N[N-]C(=O)c1nc2ccccc2s1 ZINC001597460007 987888565 /nfs/dbraw/zinc/88/85/65/987888565.db2.gz QZEFFPDGFCUYSV-UHFFFAOYSA-N -2 0 384.417 3.023 20 50 GGGDRL O=C(NNc1ccc(-c2nn[n-]n2)c(C(F)(F)F)c1)c1c(O)cccc1Cl ZINC000823280583 1425586622 /nfs/dbraw/zinc/58/66/22/1425586622.db2.gz CABSNVHVHYBIQV-UHFFFAOYSA-N -2 0 398.732 3.001 20 50 GGGDRL N#CC(=Cc1ccc([O-])c(Br)c1)C(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000826379636 1446565336 /nfs/dbraw/zinc/56/53/36/1446565336.db2.gz XQORUWKSXVNNQP-AWNIVKPZSA-N -2 0 396.204 3.125 20 50 GGGDRL CC(=NNC(=O)c1ccc(-c2nn[n-]n2)cc1)c1ccc(Cl)c(Cl)c1[O-] ZINC000735446608 1447148388 /nfs/dbraw/zinc/14/83/88/1447148388.db2.gz BPAPAWWAGFJDBU-UHFFFAOYSA-N -2 0 391.218 3.033 20 50 GGGDRL O=C([O-])c1cccc(C(=O)N[N-]C(=O)c2sc3cc(F)ccc3c2Cl)c1 ZINC001602433265 971194898 /nfs/dbraw/zinc/19/48/98/971194898.db2.gz LWUOEKJDKXYDOV-UHFFFAOYSA-N -2 0 392.795 3.467 20 50 GGGDRL O=C([O-])[C@H](C(=O)N[N-]C(=O)c1sc2cc(F)ccc2c1Cl)C1CCCC1 ZINC001594779632 953618067 /nfs/dbraw/zinc/61/80/67/953618067.db2.gz VSVSUUUDXRLBNV-LBPRGKRZSA-N -2 0 398.843 3.346 20 50 GGGDRL O=C([O-])c1ccc(NC(=O)N[N-]C(=O)c2c(Cl)cccc2Cl)c(F)c1 ZINC001594782668 953646979 /nfs/dbraw/zinc/64/69/79/953646979.db2.gz FIESGOREBNLHNT-UHFFFAOYSA-N -2 0 386.166 3.297 20 50 GGGDRL O=C([O-])c1ccccc1NC(=O)N[N-]C(=O)c1ccc(COc2ccccc2)o1 ZINC001605815911 972547289 /nfs/dbraw/zinc/54/72/89/972547289.db2.gz YEERRFLTMKCKNJ-UHFFFAOYSA-N -2 0 395.371 3.023 20 50 GGGDRL C[C@H](Sc1ccccc1C(=O)NN=c1[n-]c(-c2ccccc2)no1)C(=O)[O-] ZINC000736716250 978351750 /nfs/dbraw/zinc/35/17/50/978351750.db2.gz JRDAABYQSVCQJJ-NSHDSACASA-N -2 0 384.417 3.059 20 50 GGGDRL O=C([O-])Nc1cccc(C(=O)N[N-]C(=O)c2ccc(COc3ccccc3)o2)c1 ZINC000740032478 978663715 /nfs/dbraw/zinc/66/37/15/978663715.db2.gz AGFHMKHSWZNDBK-UHFFFAOYSA-N -2 0 395.371 3.023 20 50 GGGDRL O=C([O-])c1ccc(NC(=O)NN=Cc2ccc(-c3ccccc3C(=O)[O-])o2)cc1 ZINC000833149391 600724237 /nfs/dbraw/zinc/72/42/37/600724237.db2.gz PCKAKSAWLSRUSV-UHFFFAOYSA-N -2 0 393.355 3.499 20 50 GGGDRL CCCc1c(C(=O)NN=c2[n-]c(C(F)(F)F)cs2)[nH]c(C)c1C(=O)[O-] ZINC000829556346 601799162 /nfs/dbraw/zinc/79/91/62/601799162.db2.gz MNTZGEFZGVAXGM-UHFFFAOYSA-N -2 0 376.360 3.206 20 50 GGGDRL CCOc1cc(C=C(C#N)C(=O)c2cccc(-c3nn[n-]n3)c2)cc(Cl)c1[O-] ZINC000825615610 1449847994 /nfs/dbraw/zinc/84/79/94/1449847994.db2.gz CIFKXPOSJZRHCZ-MKMNVTDBSA-N -2 0 395.806 3.414 20 50 GGGDRL O=C([O-])[C@@H](C(=O)N[N-]C(=O)c1sc2cc(F)ccc2c1Cl)C1CCCC1 ZINC001594779631 953617820 /nfs/dbraw/zinc/61/78/20/953617820.db2.gz VSVSUUUDXRLBNV-GFCCVEGCSA-N -2 0 398.843 3.346 20 50 GGGDRL O=C([O-])c1cc(NC(=O)N[N-]C(=O)c2sc3ccccc3c2Cl)ccn1 ZINC001594780502 953626161 /nfs/dbraw/zinc/62/61/61/953626161.db2.gz SSYZZMFNMBXEQU-UHFFFAOYSA-N -2 0 390.808 3.114 20 50 GGGDRL CCC(CC)(C(=O)[O-])C(=O)N[N-]C(=O)c1sc2cc(F)ccc2c1Cl ZINC001589476116 954959701 /nfs/dbraw/zinc/95/97/01/954959701.db2.gz YGLBQKUBXYVBIK-UHFFFAOYSA-N -2 0 386.832 3.346 20 50 GGGDRL CC(C)(C(=O)[O-])c1ccc(NC(=O)N[N-]C(=O)c2ccc3ccccc3n2)cc1 ZINC001589637950 987557846 /nfs/dbraw/zinc/55/78/46/987557846.db2.gz PZDHOQKVSDIICG-UHFFFAOYSA-N -2 0 392.415 3.064 20 50 GGGDRL COc1cc(C=C(C#N)C(=O)c2cccc(-c3nn[n-]n3)c2)cc(Cl)c1[O-] ZINC000826178774 1441767844 /nfs/dbraw/zinc/76/78/44/1441767844.db2.gz LZKXKSLQEDNTEE-WLRTZDKTSA-N -2 0 381.779 3.024 20 50 GGGDRL O=C(NNc1cccc(-c2nn[n-]n2)c1)c1cc(Cl)c2ccccc2c1[O-] ZINC000826448849 1449725200 /nfs/dbraw/zinc/72/52/00/1449725200.db2.gz OLVVBTWWNPXEFJ-UHFFFAOYSA-N -2 0 380.795 3.136 20 50 GGGDRL CC(C)c1cccc(-n2cc([O-])c(C(=O)NNc3cccc(C(=O)[O-])c3)n2)c1 ZINC001591984080 976606987 /nfs/dbraw/zinc/60/69/87/976606987.db2.gz YAUKQVXPGVPCET-UHFFFAOYSA-N -2 0 380.404 3.156 20 50 GGGDRL O=C([O-])c1ccc(CCC(=O)NN=c2[n-]c(-c3ccc(Cl)cc3)no2)cc1 ZINC000739255598 978624021 /nfs/dbraw/zinc/62/40/21/978624021.db2.gz BVUBYVJPQLNYHH-UHFFFAOYSA-N -2 0 386.795 3.164 20 50 GGGDRL O=C([O-])c1ccccc1-c1ccc(C=NNC(=O)c2cc([N+](=O)[O-])ccc2[O-])o1 ZINC000739454789 978640076 /nfs/dbraw/zinc/64/00/76/978640076.db2.gz VBEAZXSVTPEJMW-UHFFFAOYSA-N -2 0 395.327 3.023 20 50 GGGDRL COc1cc(C(=O)[O-])ccc1NNC(=O)c1cn[nH]c1-c1ccc(Cl)s1 ZINC001599377305 998507438 /nfs/dbraw/zinc/50/74/38/998507438.db2.gz RMUHRVCQHABDRE-UHFFFAOYSA-N -2 0 392.824 3.255 20 50 GGGDRL COc1cc(C=C(C#N)C(=O)c2cccc(-c3nn[n-]n3)c2)cc(Cl)c1[O-] ZINC000826178773 1426458870 /nfs/dbraw/zinc/45/88/70/1426458870.db2.gz LZKXKSLQEDNTEE-ACAGNQJTSA-N -2 0 381.779 3.024 20 50 GGGDRL CC(C)(C)c1csc(NC(=O)C(C#N)=Cc2ccc(-c3nnn[n-]3)cc2F)n1 ZINC000819966269 1427066932 /nfs/dbraw/zinc/06/69/32/1427066932.db2.gz ZSPFRIJAXDCPPD-WUXMJOGZSA-N -2 0 397.439 3.305 20 50 GGGDRL Cc1cc(NC(=O)N[N-]C(=O)c2c(Cl)cccc2Cl)ccc1C(=O)[O-] ZINC001594323025 958136395 /nfs/dbraw/zinc/13/63/95/958136395.db2.gz MJVVMNUOXZKHJD-UHFFFAOYSA-N -2 0 382.203 3.467 20 50 GGGDRL CC(C)(C(=O)[O-])[C@@H](NC(=O)N[N-]C(=O)c1cc2ccccc2o1)c1ccccc1 ZINC000826103964 604529182 /nfs/dbraw/zinc/52/91/82/604529182.db2.gz ZAWPWYKBAQEQIL-KRWDZBQOSA-N -2 0 395.415 3.229 20 50 GGGDRL O=C(NNc1ccc(-c2nn[n-]n2)c(C(F)(F)F)c1)c1cc(Cl)ccc1O ZINC000823280830 1446308076 /nfs/dbraw/zinc/30/80/76/1446308076.db2.gz GWXUYDHDNTYIQB-UHFFFAOYSA-N -2 0 398.732 3.001 20 50 GGGDRL O=C([O-])c1ccc(-c2ccc(C=NNC(=O)c3cc([N+](=O)[O-])ccc3[O-])o2)cc1 ZINC000254860998 961322603 /nfs/dbraw/zinc/32/26/03/961322603.db2.gz YEZFZXAVBWTJCF-UHFFFAOYSA-N -2 0 395.327 3.023 20 50 GGGDRL O=C([O-])c1cncc(NC(=O)N[N-]C(=O)c2sc3ccccc3c2Cl)c1 ZINC001605815510 972543156 /nfs/dbraw/zinc/54/31/56/972543156.db2.gz MQCJDSLLUBYWDI-UHFFFAOYSA-N -2 0 390.808 3.114 20 50 GGGDRL O=C([O-])CCc1cccc(NC(=O)N[N-]C(=O)c2c(Cl)cccc2Cl)c1 ZINC001606215726 973464873 /nfs/dbraw/zinc/46/48/73/973464873.db2.gz QNYONPAIJHEWQA-UHFFFAOYSA-N -2 0 396.230 3.477 20 50 GGGDRL C[C@@H](Sc1ccccc1C(=O)N[N-]C(=O)c1cc2ccccc2o1)C(=O)[O-] ZINC000827917135 601324732 /nfs/dbraw/zinc/32/47/32/601324732.db2.gz ZDZACMWEVSBAAT-LLVKDONJSA-N -2 0 384.413 3.073 20 50 GGGDRL O=C([O-])CCCc1csc([N-]S(=O)(=O)c2ccc(CCCl)cc2)n1 ZINC000833230133 601771381 /nfs/dbraw/zinc/77/13/81/601771381.db2.gz ZRASLLKZLSOKAB-UHFFFAOYSA-N -2 0 388.898 3.133 20 50 GGGDRL CC(=NNC(=O)c1cccc(-c2nn[n-]n2)c1)c1ccc(Cl)c(Cl)c1[O-] ZINC000735447120 1450314307 /nfs/dbraw/zinc/31/43/07/1450314307.db2.gz JCJVCLSFJQFFBS-UHFFFAOYSA-N -2 0 391.218 3.033 20 50 GGGDRL