smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1oc2c(ccc([O-])c2CN(C)Cc2ccccc2)c(=O)c1-c1ccccc1 ZINC000020392372 209235651 /nfs/dbraw/zinc/23/56/51/209235651.db2.gz KVSJWXYRGLRHMN-UHFFFAOYSA-N -1 1 385.463 5.106 50 10 biogenic GKCAMM C[C@@H]1CCCC[N@H+]1Cc1c([O-])ccc2c(=O)c(-c3ccc(Cl)cc3)coc21 ZINC000019791529 212149762 /nfs/dbraw/zinc/14/97/62/212149762.db2.gz NCXXDDQPOLAHET-CQSZACIVSA-N -1 1 383.875 5.193 50 10 biogenic GKCAMM CC(C)(C)c1ccc(Oc2cc([O-])c3c4c2noc4-c2ccccc2C3=O)cc1 ZINC000004808850 204077387 /nfs/dbraw/zinc/07/73/87/204077387.db2.gz QZMAVHXTWNPZAD-UHFFFAOYSA-N -1 1 385.419 5.835 50 10 GKCAMM Cc1ccccc1CN(C)Cc1c([O-])ccc2c(=O)c(-c3ccccc3)c(C)oc21 ZINC000009549869 204315734 /nfs/dbraw/zinc/31/57/34/204315734.db2.gz NRCQDVQQSJRTEO-UHFFFAOYSA-N -1 1 399.490 5.414 50 10 GKCAMM [O-]c1ccc(Cl)cc1[C@@H]1Oc2ccccc2[C@H]2CC(c3cccs3)=NN21 ZINC000004854247 570412345 /nfs/dbraw/zinc/41/23/45/570412345.db2.gz YHLQJXGGGBAWOX-UZLBHIALSA-N -1 1 382.872 5.349 50 10 GKCAMM Cc1cc[nH+]c(N[C@@H](c2ccccc2Cl)c2ccc3cccnc3c2O)c1 ZINC000005588681 570447754 /nfs/dbraw/zinc/44/77/54/570447754.db2.gz BKOLRAXMMXDABH-NRFANRHFSA-N -1 1 375.859 5.499 50 10 GKCAMM C[C@@]1(c2cc(Cl)ccc2[O-])Oc2ccccc2[C@H]2CC(c3ccccc3)=NN21 ZINC000106937333 570969510 /nfs/dbraw/zinc/96/95/10/570969510.db2.gz XPERUDAQGPMSMO-OFNKIYASSA-N -1 1 390.870 5.462 50 10 GKCAMM Cc1c(C=C2SC(=S)[N-]C2=O)c2ccccc2n1Cc1ccccc1Cl ZINC000015800196 207061852 /nfs/dbraw/zinc/06/18/52/207061852.db2.gz KTLFGHZGVUNJIN-ZDLGFXPLSA-N -1 1 398.940 5.140 50 10 GKCAMM [O-]c1ccc(Cl)cc1[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc(F)cc3)=NN21 ZINC000025572802 207304423 /nfs/dbraw/zinc/30/44/23/207304423.db2.gz PITRAGZEVXQZQG-SIKLNZKXSA-N -1 1 394.833 5.427 50 10 GKCAMM [O-]c1ccc(Cl)cc1[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc(F)cc3)=NN21 ZINC000005739522 570454577 /nfs/dbraw/zinc/45/45/77/570454577.db2.gz PITRAGZEVXQZQG-KNQAVFIVSA-N -1 1 394.833 5.427 50 10 GKCAMM Cc1[n-]n(-c2ccccc2)c(=O)c1C(=Nc1ccccc1C)c1cccc(F)c1 ZINC000211015972 570736002 /nfs/dbraw/zinc/73/60/02/570736002.db2.gz VZRXCJMOPGAOJU-GHVJWSGMSA-N -1 1 385.442 5.380 50 10 GKCAMM O=C1[N-]N(c2ccc(Cl)cc2)C(=O)/C1=C\c1c2ccccc2cc2ccccc21 ZINC000000859667 212189848 /nfs/dbraw/zinc/18/98/48/212189848.db2.gz DVYVJBUAUIHSJV-HMAPJEAMSA-N -1 1 398.849 5.108 50 10 GKCAMM Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cc(Cl)ccc2[O-])cc1 ZINC000248124035 206135775 /nfs/dbraw/zinc/13/57/75/206135775.db2.gz ZCRGQXPTRRDJRR-REWPJTCUSA-N -1 1 390.870 5.596 50 10 GKCAMM CC(=Nc1ccc(Cl)cc1)c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000100423061 208375466 /nfs/dbraw/zinc/37/54/66/208375466.db2.gz JLFIUHDXBRVCLF-BOPFTXTBSA-N -1 1 382.876 5.058 50 10 GKCAMM O=C1[N-]C(=S)S/C1=C\c1cc(Cl)c(OCc2ccccc2)c(Cl)c1 ZINC000002954779 570319807 /nfs/dbraw/zinc/31/98/07/570319807.db2.gz FACIGETZFCVXOL-ZSOIEALJSA-N -1 1 396.320 5.061 50 10 GKCAMM O=C1[N-]C(=S)S/C1=C\c1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000013549726 570655125 /nfs/dbraw/zinc/65/51/25/570655125.db2.gz PEWBQPUUZPXPEL-CHHVJCJISA-N -1 1 396.320 5.061 50 10 GKCAMM [O-]c1c(Br)cc(Br)cc1CNc1ccccc1Cl ZINC000001406676 203906128 /nfs/dbraw/zinc/90/61/28/203906128.db2.gz YZRQODIISQIMJN-UHFFFAOYSA-N -1 1 391.490 5.183 50 10 GKCAMM [O-]c1ccc(Cl)cc1[C@H]1Oc2ccccc2[C@H]2CC(c3ccccc3)=NN21 ZINC000004853950 204082905 /nfs/dbraw/zinc/08/29/05/204082905.db2.gz YPXIZQUBWWUPJV-DENIHFKCSA-N -1 1 376.843 5.288 50 10 GKCAMM O=S(=O)([N-]c1cc(Cl)c(O)c2ccccc12)c1cccc2ccccc21 ZINC000012042507 221144763 /nfs/dbraw/zinc/14/47/63/221144763.db2.gz NOWQNAPKSCSKMQ-UHFFFAOYSA-N -1 1 383.856 5.153 50 10 GKCAMM C[C@]1(c2cc(Cl)ccc2[O-])Oc2ccccc2[C@@H]2CC(c3ccccc3)=NN21 ZINC000072332634 222230749 /nfs/dbraw/zinc/23/07/49/222230749.db2.gz XPERUDAQGPMSMO-NZQKXSOJSA-N -1 1 390.870 5.462 50 10 GKCAMM Cc1ccc(NCc2c([O-])ccc3c(C)c(Cc4ccccc4)c(=O)oc32)cc1 ZINC000006669995 570279912 /nfs/dbraw/zinc/27/99/12/570279912.db2.gz WWDNLVZTXFSSKU-UHFFFAOYSA-N -1 1 385.463 5.318 50 10 GKCAMM [O-]c1ccc(Cl)cc1[C@H]1Oc2ccccc2[C@H]2CC(c3cccs3)=NN21 ZINC000013616582 570762906 /nfs/dbraw/zinc/76/29/06/570762906.db2.gz YHLQJXGGGBAWOX-OXQOHEQNSA-N -1 1 382.872 5.349 50 10 GKCAMM Cc1[n-]n(-c2ccccc2)c(=S)c1C=Nc1nc(-c2ccccc2)cs1 ZINC000008656762 221049001 /nfs/dbraw/zinc/04/90/01/221049001.db2.gz BOCKEJVJYRPQSN-ATVHPVEESA-N -1 1 376.510 5.329 50 10 GKCAMM Cc1c([O-])c(CNc2ccc(F)c(F)c2)cc2c(-c3ccccc3)cc(=O)oc12 ZINC000009486102 221083033 /nfs/dbraw/zinc/08/30/33/221083033.db2.gz SGNPARHNPUHZQC-UHFFFAOYSA-N -1 1 393.389 5.364 50 10 GKCAMM [O-]c1c2ccccc2sc1-c1nc(-c2ccc(Cl)cc2Cl)cs1 ZINC000003138475 570330391 /nfs/dbraw/zinc/33/03/91/570330391.db2.gz VREXEGGZMXOZFU-UHFFFAOYSA-N -1 1 378.305 6.704 50 10 GKCAMM [O-]c1ccc(Cl)cc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc(F)cc3)=NN21 ZINC000005739410 570454031 /nfs/dbraw/zinc/45/40/31/570454031.db2.gz PITRAGZEVXQZQG-UGKGYDQZSA-N -1 1 394.833 5.427 50 10 GKCAMM Cc1cc(C)cc(NCc2c([O-])ccc3c(C)c(Cc4ccccc4)c(=O)oc32)c1 ZINC000006662468 570525671 /nfs/dbraw/zinc/52/56/71/570525671.db2.gz XPFWGZOXKHYQHC-UHFFFAOYSA-N -1 1 399.490 5.627 50 10 GKCAMM Cc1ccc(N2[N-]C(=O)/C(=C/c3c4ccccc4cc4ccccc43)C2=O)cc1C ZINC000005618122 570669394 /nfs/dbraw/zinc/66/93/94/570669394.db2.gz FYHXLJFADBPFOV-IWIPYMOSSA-N -1 1 392.458 5.071 50 10 GKCAMM C[C@@]1(c2cc(Cl)ccc2[O-])Oc2ccccc2[C@@H]2CC(c3ccccc3)=NN21 ZINC000072332633 570705970 /nfs/dbraw/zinc/70/59/70/570705970.db2.gz XPERUDAQGPMSMO-REWPJTCUSA-N -1 1 390.870 5.462 50 10 GKCAMM [O-]c1ccc(Cl)cc1[C@H]1Oc2ccccc2[C@@H]2CC(c3cccs3)=NN21 ZINC000013616581 570762891 /nfs/dbraw/zinc/76/28/91/570762891.db2.gz YHLQJXGGGBAWOX-OXJNMPFZSA-N -1 1 382.872 5.349 50 10 GKCAMM Oc1ccccc1C[N@@H+](Cc1ccco1)Cc1ccc(Cl)nc1C(F)(F)F ZINC000170605226 570863794 /nfs/dbraw/zinc/86/37/94/570863794.db2.gz OUYMEPVTWZRXTK-UHFFFAOYSA-N -1 1 396.796 5.255 50 10 GKCAMM Cc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cc(Cl)ccc2[O-])cc1 ZINC000004854084 204083616 /nfs/dbraw/zinc/08/36/16/204083616.db2.gz ZCRGQXPTRRDJRR-NFBKMPQASA-N -1 1 390.870 5.596 50 10 GKCAMM Cc1ccc(N2[N-]C(=O)/C(=C\c3c4ccccc4cc4ccccc43)C2=O)cc1C ZINC000003114007 206458777 /nfs/dbraw/zinc/45/87/77/206458777.db2.gz FYHXLJFADBPFOV-BUVRLJJBSA-N -1 1 392.458 5.071 50 10 GKCAMM O=C1[N-]C(=S)S/C1=C\c1ccccc1OCc1c(Cl)cccc1Cl ZINC000004603718 206534232 /nfs/dbraw/zinc/53/42/32/206534232.db2.gz IHVFZUSCUXAHGQ-NVNXTCNLSA-N -1 1 396.320 5.061 50 10 GKCAMM [O-]c1ccc(Cl)cc1[C@@H]1Oc2ccccc2[C@H]2CC(c3ccccc3)=NN21 ZINC000013616335 221277369 /nfs/dbraw/zinc/27/73/69/221277369.db2.gz YPXIZQUBWWUPJV-KNQAVFIVSA-N -1 1 376.843 5.288 50 10 GKCAMM O=C1[N-]C(=S)S/C1=C/c1cccc(OCc2ccc(Cl)c(Cl)c2)c1 ZINC000001180750 570255115 /nfs/dbraw/zinc/25/51/15/570255115.db2.gz KSCYEBSZWSPKGR-OVCLIPMQSA-N -1 1 396.320 5.061 50 10 GKCAMM [O-]c1ccc(Cl)cc1[C@H]1Oc2ccccc2[C@@H]2CC(c3ccccc3)=NN21 ZINC000004853949 570348741 /nfs/dbraw/zinc/34/87/41/570348741.db2.gz YPXIZQUBWWUPJV-SIKLNZKXSA-N -1 1 376.843 5.288 50 10 GKCAMM [O-]c1ccc(Cl)cc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3cccs3)=NN21 ZINC000004854245 570412429 /nfs/dbraw/zinc/41/24/29/570412429.db2.gz YHLQJXGGGBAWOX-JXFKEZNVSA-N -1 1 382.872 5.349 50 10 GKCAMM C[C@]1(c2cc(Cl)ccc2[O-])Oc2ccccc2[C@H]2CC(c3ccccc3)=NN21 ZINC000106937331 570969403 /nfs/dbraw/zinc/96/94/03/570969403.db2.gz XPERUDAQGPMSMO-NFBKMPQASA-N -1 1 390.870 5.462 50 10 GKCAMM C[C@H]1CCC[N@@H+](Cc2c([O-])ccc3c(=O)c(-c4ccc(Cl)cc4)coc32)C1 ZINC000019793080 212149795 /nfs/dbraw/zinc/14/97/95/212149795.db2.gz CTFKKFIZHGGSNR-AWEZNQCLSA-N -1 1 383.875 5.051 50 10 biogenic GKCAMM Cc1ccc(NCc2cc3c(C)c(Cc4ccccc4)c(=O)oc3c(C)c2[O-])cc1 ZINC000006671970 204191626 /nfs/dbraw/zinc/19/16/26/204191626.db2.gz AOWOUMUUDOUJDL-UHFFFAOYSA-N -1 1 399.490 5.627 50 10 GKCAMM O=C1[N-]C(=S)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)S1 ZINC000033365735 570407615 /nfs/dbraw/zinc/40/76/15/570407615.db2.gz RKXYPGNDHZJGGU-YBEGLDIGSA-N -1 1 397.912 5.317 50 10 GKCAMM Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cc(Cl)ccc2[O-])cc1 ZINC000004854083 570412396 /nfs/dbraw/zinc/41/23/96/570412396.db2.gz ZCRGQXPTRRDJRR-NZQKXSOJSA-N -1 1 390.870 5.596 50 10 GKCAMM [O-]c1ccc(Cl)cc1[C@H]1Oc2ccccc2[C@H]2CC(c3ccc(F)cc3)=NN21 ZINC000025572809 570415999 /nfs/dbraw/zinc/41/59/99/570415999.db2.gz PITRAGZEVXQZQG-DENIHFKCSA-N -1 1 394.833 5.427 50 10 GKCAMM Cc1cc[nH+]c(N[C@H](c2ccccc2Cl)c2ccc3cccnc3c2O)c1 ZINC000005588686 570447713 /nfs/dbraw/zinc/44/77/13/570447713.db2.gz BKOLRAXMMXDABH-OAQYLSRUSA-N -1 1 375.859 5.499 50 10 GKCAMM Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000028355496 570458536 /nfs/dbraw/zinc/45/85/36/570458536.db2.gz XUHZYWNBOVBDNN-AUWJEWJLSA-N -1 1 382.432 5.442 50 10 GKCAMM O=C1[N-]C(=S)S/C1=C\c1ccc(OCc2ccc(Cl)cc2)c(Cl)c1 ZINC000004599137 570631547 /nfs/dbraw/zinc/63/15/47/570631547.db2.gz BFHQURQTQGPOOQ-NVNXTCNLSA-N -1 1 396.320 5.061 50 10 GKCAMM [O-]c1ccc(Cl)cc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccccc3)=NN21 ZINC000013616334 570762901 /nfs/dbraw/zinc/76/29/01/570762901.db2.gz YPXIZQUBWWUPJV-UGKGYDQZSA-N -1 1 376.843 5.288 50 10 GKCAMM Cc1ccccc1NCc1cc2c(C)c(Cc3ccccc3)c(=O)oc2c(C)c1[O-] ZINC000006672155 204191508 /nfs/dbraw/zinc/19/15/08/204191508.db2.gz AAMICNZBRWKXND-UHFFFAOYSA-N -1 1 399.490 5.627 50 10 GKCAMM O=S(=O)([O-])c1ccc(N=Nc2c(O)ccc3ccccc32)c2ccccc21 ZINC000003846900 206249967 /nfs/dbraw/zinc/24/99/67/206249967.db2.gz JSAKRLDIZOGQTN-QURGRASLSA-N -1 1 378.409 5.361 50 10 in-vitro GKCAMM O=S(=O)([O-])c1ccc(N=Nc2c(O)ccc3ccccc32)c2ccccc21 ZINC000252670138 206281611 /nfs/dbraw/zinc/28/16/11/206281611.db2.gz JSAKRLDIZOGQTN-UHFFFAOYSA-N -1 1 378.409 5.361 50 10 GKCAMM CCCc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1cccc(F)c1 ZINC000013765713 221287838 /nfs/dbraw/zinc/28/78/38/221287838.db2.gz JBDKOWNFTKQIAG-CPNJWEJPSA-N -1 1 394.475 5.324 50 10 GKCAMM Cc1oc2c(ccc([O-])c2CN2CCc3ccccc3C2)c(=O)c1-c1ccccc1 ZINC000028890680 570465824 /nfs/dbraw/zinc/46/58/24/570465824.db2.gz AVPBEUBDRSLKMF-UHFFFAOYSA-N -1 1 397.474 5.032 50 10 GKCAMM O=C1[N-]C(=S)S/C1=C/c1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1 ZINC000006528172 570466599 /nfs/dbraw/zinc/46/65/99/570466599.db2.gz AIFLZNRZCSSMGK-KGVSQERTSA-N -1 1 390.700 5.396 50 10 GKCAMM