smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1noc(C)c1[C@H]1CCCN1Cc1cc(Cl)ccc1[O-] ZINC000021720109 182286581 /nfs/dbraw/zinc/28/65/81/182286581.db2.gz FGEQSCBAZWCPMA-CQSZACIVSA-N -1 3 306.793 3.988 50 10 DHCAHM Cc1ccc(C(C)C)cc1S(=O)(=O)[N-]c1ccc(O)cc1 ZINC000095946081 563531266 /nfs/dbraw/zinc/53/12/66/563531266.db2.gz NEWGJXHXJZULET-UHFFFAOYSA-N -1 3 305.399 3.625 50 10 DHCAHM CC(C)C(=O)N[C@@H](c1ccccc1)c1ccc2cccnc2c1[O-] ZINC000000223198 563413552 /nfs/dbraw/zinc/41/35/52/563413552.db2.gz KIFNEQMOESZSQX-KRWDZBQOSA-N -1 3 320.392 3.802 50 10 DHCAHM Cc1oc2ccc([O-])c(CN(C)C)c2c1C(=O)c1ccccc1 ZINC000000054945 563515459 /nfs/dbraw/zinc/51/54/59/563515459.db2.gz PSJPKTUACKVMOK-UHFFFAOYSA-N -1 3 309.365 3.739 50 10 DHCAHM Cc1cc(C(=O)Nc2ncccc2[O-])c(C)n1-c1ccccc1C ZINC000071814456 563559854 /nfs/dbraw/zinc/55/98/54/563559854.db2.gz KTFLAODJFUNDCK-UHFFFAOYSA-N -1 3 321.380 3.755 50 10 DHCAHM CNC(=O)N[C@@H](c1ccccc1)c1c([O-])ccc2ccccc21 ZINC000008986709 563951807 /nfs/dbraw/zinc/95/18/07/563951807.db2.gz AJGHHNDVBIZUCP-SFHVURJKSA-N -1 3 306.365 3.564 50 10 DHCAHM CC(=O)c1cccc(N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)c1 ZINC000006417403 181339877 /nfs/dbraw/zinc/33/98/77/181339877.db2.gz JWEKBGZEJVGYNO-PDGQHHTCSA-N -1 3 319.364 3.608 50 10 DHCAHM CC(C)(c1ccccc1)c1ccc([O-])c(CN2CCOCC2)c1 ZINC000019313383 182114084 /nfs/dbraw/zinc/11/40/84/182114084.db2.gz XEJNMJLBMKSCBE-UHFFFAOYSA-N -1 3 311.425 3.550 50 10 DHCAHM [O-]c1c([C@H](Nc2ncccn2)c2ccco2)ccc2cccnc21 ZINC000000086363 563526212 /nfs/dbraw/zinc/52/62/12/563526212.db2.gz QSDHABQFUBXYAT-INIZCTEOSA-N -1 3 318.336 3.525 50 10 DHCAHM CC(=O)N1N=C(c2cc(Cl)ccc2[O-])C[C@@H]1c1ccccc1 ZINC000000545509 563669404 /nfs/dbraw/zinc/66/94/04/563669404.db2.gz KWVGUSFOVWIRGU-MRXNPFEDSA-N -1 3 314.772 3.743 50 10 DHCAHM CN1c2ccccc2N(C)C1c1ccc(Br)cc1[O-] ZINC000001504310 563841225 /nfs/dbraw/zinc/84/12/25/563841225.db2.gz XWPWBFIDFPBIFO-UHFFFAOYSA-N -1 3 319.202 3.740 50 10 DHCAHM Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1cccc(C)c1 ZINC000005798965 181285095 /nfs/dbraw/zinc/28/50/95/181285095.db2.gz PUMPORYWQNXEJQ-BOPFTXTBSA-N -1 3 309.344 3.853 50 10 DHCAHM [O-]c1ccc(Br)cc1[C@H]1CC(c2ccccc2)=NN1 ZINC000020390575 182213372 /nfs/dbraw/zinc/21/33/72/182213372.db2.gz YRJFRUONZWYCFR-CQSZACIVSA-N -1 3 317.186 3.593 50 10 DHCAHM O=c1c2ccc([O-])c(CN3CCCC3)c2occ1-c1ccccc1 ZINC000020357568 182211219 /nfs/dbraw/zinc/21/12/19/182211219.db2.gz KNUBLUWOFCGKRZ-UHFFFAOYSA-N -1 3 321.376 3.761 50 10 biogenic DHCAHM CCCC(=O)N[C@H](c1ccccc1)c1ccc2cccnc2c1[O-] ZINC000000102550 563217525 /nfs/dbraw/zinc/21/75/25/563217525.db2.gz RQALGBOYFSWXNZ-GOSISDBHSA-N -1 3 320.392 3.946 50 10 DHCAHM CC[C@H]1CN(Cc2c3c(ccc2[O-])oc2c3CCCC2)CCO1 ZINC000032932633 563414120 /nfs/dbraw/zinc/41/41/20/563414120.db2.gz PCOMWONGFXAOSG-ZDUSSCGKSA-N -1 3 315.413 3.628 50 10 DHCAHM O=C(c1ccco1)c1coc2ccc([O-])c(CN3CCCC3)c12 ZINC000252491684 563884021 /nfs/dbraw/zinc/88/40/21/563884021.db2.gz LQUYPNOFBGBRNP-UHFFFAOYSA-N -1 3 311.337 3.558 50 10 DHCAHM CCCC(=O)N[C@@H](c1ccccc1)c1ccc2cccnc2c1[O-] ZINC000000102545 563217423 /nfs/dbraw/zinc/21/74/23/563217423.db2.gz RQALGBOYFSWXNZ-SFHVURJKSA-N -1 3 320.392 3.946 50 10 DHCAHM Cc1noc(C)c1CNCc1cc(Cl)cc(Cl)c1[O-] ZINC000071792560 563958577 /nfs/dbraw/zinc/95/85/77/563958577.db2.gz VQXIWKLBSCSEFW-UHFFFAOYSA-N -1 3 301.173 3.594 50 10 DHCAHM COc1cccc2c1OC(C)(C)N1N=C(c3ccccc3[O-])C[C@H]21 ZINC000006721844 181376949 /nfs/dbraw/zinc/37/69/49/181376949.db2.gz YMJXAZLJJKAVSP-OAHLLOKOSA-N -1 3 324.380 3.680 50 10 DHCAHM CN1c2ccccc2N(C)C1c1cc(Br)ccc1[O-] ZINC000000391750 563250030 /nfs/dbraw/zinc/25/00/30/563250030.db2.gz ZTLVWFYUHOXGSG-UHFFFAOYSA-N -1 3 319.202 3.740 50 10 DHCAHM CCOC(=O)c1[n-]c2ccc(F)cc2c1/N=N/N1CCCCC1 ZINC000000406378 563251774 /nfs/dbraw/zinc/25/17/74/563251774.db2.gz DIEOGFXADYMTGF-FMQUCBEESA-N -1 3 318.352 3.968 50 10 DHCAHM Cc1cccc(NC2=NC(=O)C(=Cc3ccc([O-])cc3)S2)c1 ZINC000000443168 563254548 /nfs/dbraw/zinc/25/45/48/563254548.db2.gz GCECVKCQJUPVGX-GDNBJRDFSA-N -1 3 310.378 3.783 50 10 DHCAHM COc1cccc2c1OC(C)(C)N1N=C(c3ccccc3[O-])C[C@@H]21 ZINC000006721843 181376994 /nfs/dbraw/zinc/37/69/94/181376994.db2.gz YMJXAZLJJKAVSP-HNNXBMFYSA-N -1 3 324.380 3.680 50 10 DHCAHM CC(C)[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccccc3[O-])=NN21 ZINC000006721576 181377006 /nfs/dbraw/zinc/37/70/06/181377006.db2.gz UEJZBOXQVUOYRE-LPHOPBHVSA-N -1 3 308.381 3.918 50 10 DHCAHM Cc1cc(=O)oc2c1cc(Cl)c([O-])c2CN1CCCC[C@H]1C ZINC000019791728 182150038 /nfs/dbraw/zinc/15/00/38/182150038.db2.gz AQLWHGSBHINSIW-LLVKDONJSA-N -1 3 321.804 3.835 50 10 DHCAHM CC(=O)N1N=C(c2cc(Cl)ccc2[O-])C[C@H]1c1ccccc1 ZINC000000545510 563669429 /nfs/dbraw/zinc/66/94/29/563669429.db2.gz KWVGUSFOVWIRGU-INIZCTEOSA-N -1 3 314.772 3.743 50 10 DHCAHM Cn1c(Cl)cnc1CN(Cc1ccccc1[O-])C1CCCC1 ZINC000084303828 563825838 /nfs/dbraw/zinc/82/58/38/563825838.db2.gz CAOKFFMQWJJVFT-UHFFFAOYSA-N -1 3 319.836 3.724 50 10 DHCAHM COc1ccc([C@H]2CC(c3ccc4ccccc4c3[O-])=NN2)cc1 ZINC000004143115 181078651 /nfs/dbraw/zinc/07/86/51/181078651.db2.gz QEWVCFBPRUAMAL-GOSISDBHSA-N -1 3 318.376 3.993 50 10 DHCAHM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1cccc(O)c1 ZINC000005337657 181231039 /nfs/dbraw/zinc/23/10/39/181231039.db2.gz MWZAKXMOFIWYQL-WQRHYEAKSA-N -1 3 321.380 3.728 50 10 DHCAHM CC[C@@H](NCc1ccnn1C)c1ccc(Cl)c(Cl)c1[O-] ZINC000155097532 563930504 /nfs/dbraw/zinc/93/05/04/563930504.db2.gz XZDOOAMIHMEQEM-GFCCVEGCSA-N -1 3 314.216 3.673 50 10 DHCAHM CCc1cc([C@@H]2CCCN2Cc2cc(Cl)ccc2[O-])on1 ZINC000035511257 563452449 /nfs/dbraw/zinc/45/24/49/563452449.db2.gz LJXYBBKDEWJRAB-AWEZNQCLSA-N -1 3 306.793 3.933 50 10 DHCAHM CCC(=O)N[C@H](c1ccc(C)cc1)c1ccc2cccnc2c1[O-] ZINC000000102655 563606930 /nfs/dbraw/zinc/60/69/30/563606930.db2.gz VINGTFWNMOXCNQ-GOSISDBHSA-N -1 3 320.392 3.864 50 10 DHCAHM COc1ccccc1[C@H](NC(C)=O)c1c([O-])ccc2ccccc21 ZINC000000245346 563233604 /nfs/dbraw/zinc/23/36/04/563233604.db2.gz ZYHJJJSGBCPPRP-FQEVSTJZSA-N -1 3 321.376 3.780 50 10 DHCAHM CC[C@@H]1CN(Cc2c3c(ccc2[O-])oc2c3CCCC2)CCO1 ZINC000032932632 568416483 /nfs/dbraw/zinc/41/64/83/568416483.db2.gz PCOMWONGFXAOSG-CYBMUJFWSA-N -1 3 315.413 3.628 50 10 DHCAHM Cc1ccc(S(=O)(=O)[N-]c2cc(C(C)C)c(O)cc2C)cc1 ZINC000000193472 568421540 /nfs/dbraw/zinc/42/15/40/568421540.db2.gz ZXOFRJDBDUMWCO-UHFFFAOYSA-N -1 3 319.426 3.933 50 10 DHCAHM [O-]c1ccccc1[C@H]1CC(c2ccc(Br)cc2)=NN1 ZINC000005368589 181235361 /nfs/dbraw/zinc/23/53/61/181235361.db2.gz BWGTWHHJCWHRGN-CQSZACIVSA-N -1 3 317.186 3.593 50 10 DHCAHM COc1ccc(CN2CCC[C@@H]2c2cc(C(C)C)on2)c([O-])c1 ZINC000021719758 182286677 /nfs/dbraw/zinc/28/66/77/182286677.db2.gz DJEFCCIALOXIBG-MRXNPFEDSA-N -1 3 316.401 3.849 50 10 DHCAHM Cc1ccc(C(=O)c2coc3ccc([O-])c(CN(C)C)c23)cc1 ZINC000000054916 563212034 /nfs/dbraw/zinc/21/20/34/563212034.db2.gz OPNNDCHFXRXAHC-UHFFFAOYSA-N -1 3 309.365 3.739 50 10 DHCAHM COc1ccc([C@@H](NC(C)=O)c2c([O-])ccc3ccccc32)cc1 ZINC000000245360 563233637 /nfs/dbraw/zinc/23/36/37/563233637.db2.gz CZPYHGGEHNLYRK-HXUWFJFHSA-N -1 3 321.376 3.780 50 10 DHCAHM Cc1cc(=O)oc2c1cc(Cl)c([O-])c2CN1CCCCCC1 ZINC000019791725 182150065 /nfs/dbraw/zinc/15/00/65/182150065.db2.gz XGOLNCNVZLNMMX-UHFFFAOYSA-N -1 3 321.804 3.836 50 10 DHCAHM Cc1ccc(S(=O)(=O)[N-]c2cc(C)c(O)cc2C(C)C)cc1 ZINC000000065428 563517650 /nfs/dbraw/zinc/51/76/50/563517650.db2.gz KKAVLDUYQQCNKY-UHFFFAOYSA-N -1 3 319.426 3.933 50 10 DHCAHM CCOC(=O)c1[n-]cnc1N=Nc1c(O)ccc2ccccc21 ZINC000252625207 563919349 /nfs/dbraw/zinc/91/93/49/563919349.db2.gz QFGQXFPLOJFEDK-UHFFFAOYSA-N -1 3 310.313 3.861 50 10 DHCAHM O=C1c2ccccc2N[C@@H](c2cc(Cl)ccc2[O-])N1C1CC1 ZINC000007886331 1022946961 /nfs/dbraw/zinc/94/69/61/1022946961.db2.gz IVLPPDQWRVXKAS-MRXNPFEDSA-N -1 3 314.772 3.775 50 10 DHCAHM O=C1c2ccccc2C(=O)c2c(Nc3ccccc3)ccc([O-])c21 ZINC000004824968 181157147 /nfs/dbraw/zinc/15/71/47/181157147.db2.gz ZNQIAQXHADXXQI-UHFFFAOYSA-N -1 3 315.328 3.911 50 10 DHCAHM [O-]c1ccc(Br)cc1CNCc1ccccc1F ZINC000040477069 183074896 /nfs/dbraw/zinc/07/48/96/183074896.db2.gz IXYSNYNBWRCAIN-UHFFFAOYSA-N -1 3 310.166 3.584 50 10 DHCAHM CCOC(=O)c1ccccc1NCc1cc(Cl)ccc1[O-] ZINC000036891587 563457524 /nfs/dbraw/zinc/45/75/24/563457524.db2.gz ZZZUZMZIIKWIMJ-UHFFFAOYSA-N -1 3 305.761 3.834 50 10 DHCAHM CC/C=C/Cc1c(C)cc2c(c1[O-])C(=O)c1ccccc1C2=O ZINC000005231327 181218846 /nfs/dbraw/zinc/21/88/46/181218846.db2.gz RCSRRISCWWNLJP-SNAWJCMRSA-N -1 3 306.361 3.985 50 10 DHCAHM [O-]c1ccccc1C1=NN[C@H](c2ccc(Br)cc2)C1 ZINC000000120725 563220001 /nfs/dbraw/zinc/22/00/01/563220001.db2.gz ARSOKDMOVPQBQS-ZDUSSCGKSA-N -1 3 317.186 3.593 50 10 DHCAHM CC[C@@H](C)c1ccc(S(=O)(=O)[N-]c2ccc(O)cc2)cc1 ZINC000028462853 563432535 /nfs/dbraw/zinc/43/25/35/563432535.db2.gz QOGAXYMWZKIXRZ-GFCCVEGCSA-N -1 3 305.399 3.707 50 10 DHCAHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2ccccc2)=NN1 ZINC000020390571 182213292 /nfs/dbraw/zinc/21/32/92/182213292.db2.gz YRJFRUONZWYCFR-AWEZNQCLSA-N -1 3 317.186 3.593 50 10 DHCAHM CCC(=O)N1N=C(c2ccccc2[O-])C[C@@H]1c1ccccc1C ZINC000023042545 182345459 /nfs/dbraw/zinc/34/54/59/182345459.db2.gz IUHPGQQATUNHTF-QGZVFWFLSA-N -1 3 308.381 3.788 50 10 DHCAHM C[C@H]1CN(Cc2ccccc2[O-])Cc2cc(Cl)ccc2O1 ZINC000012450831 563369718 /nfs/dbraw/zinc/36/97/18/563369718.db2.gz PFOZERSECKHHIJ-LBPRGKRZSA-N -1 3 303.789 3.829 50 10 DHCAHM CC[C@H](C)c1ccc(S(=O)(=O)[N-]c2ccc(O)cc2)cc1 ZINC000028462857 563432438 /nfs/dbraw/zinc/43/24/38/563432438.db2.gz QOGAXYMWZKIXRZ-LBPRGKRZSA-N -1 3 305.399 3.707 50 10 DHCAHM CCCc1ccc2oc(-c3ccc([O-])c(O)c3)c(O)c(=O)c2c1 ZINC000072194141 191073765 /nfs/dbraw/zinc/07/37/65/191073765.db2.gz QELDXVFKTAGVAT-UHFFFAOYSA-N -1 3 312.321 3.529 50 10 DHCAHM Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1cccc(F)c1 ZINC000004688153 181137060 /nfs/dbraw/zinc/13/70/60/181137060.db2.gz PHHAJJVDDSTTNX-VGOFMYFVSA-N -1 3 316.357 3.557 50 10 DHCAHM Cc1cc(=O)oc2c1cc(Cl)c([O-])c2CN1CCC(C)CC1 ZINC000019791727 182150184 /nfs/dbraw/zinc/15/01/84/182150184.db2.gz RFTWGDGBJJMPDA-UHFFFAOYSA-N -1 3 321.804 3.692 50 10 biogenic DHCAHM CCCc1cc(=O)oc2c1cc(Cl)c([O-])c2CN(CC)CC ZINC000020328250 182208302 /nfs/dbraw/zinc/20/83/02/182208302.db2.gz GKHAULKKQBSAIH-UHFFFAOYSA-N -1 3 323.820 3.946 50 10 DHCAHM Cc1cc(C(=O)Nc2ncccc2[O-])c(C)n1-c1cccc(C)c1 ZINC000064458055 184297741 /nfs/dbraw/zinc/29/77/41/184297741.db2.gz LLNRYOJMTWHNEQ-UHFFFAOYSA-N -1 3 321.380 3.755 50 10 DHCAHM [O-]c1ccc(Br)cc1CN1CCc2ccccc2C1 ZINC000023281656 563434356 /nfs/dbraw/zinc/43/43/56/563434356.db2.gz ZGAFVYVCEKQUAZ-UHFFFAOYSA-N -1 3 318.214 3.713 50 10 DHCAHM CN(C)c1ccc(-c2nc(-c3ccc(O)cc3[O-])cs2)cc1 ZINC000009883115 563909116 /nfs/dbraw/zinc/90/91/16/563909116.db2.gz QFIHZTKYYGSFMC-UHFFFAOYSA-N -1 3 312.394 3.954 50 10 DHCAHM CCN(CC)Cc1c([O-])c(Cl)cc2c(C)c(C)c(=O)oc21 ZINC000020332239 182208514 /nfs/dbraw/zinc/20/85/14/182208514.db2.gz PUNBKTWSQLGVEG-UHFFFAOYSA-N -1 3 309.793 3.611 50 10 DHCAHM CCc1c(C)c2cc(Cl)c([O-])c(CN3CCCC3)c2oc1=O ZINC000020267647 182202069 /nfs/dbraw/zinc/20/20/69/182202069.db2.gz RVFIDHUVNOVZPP-UHFFFAOYSA-N -1 3 321.804 3.619 50 10 DHCAHM COc1ccc(NCc2cc(Br)ccc2[O-])cc1 ZINC000002544779 563308330 /nfs/dbraw/zinc/30/83/30/563308330.db2.gz YGTRENLQWRENHX-UHFFFAOYSA-N -1 3 308.175 3.775 50 10 DHCAHM CCOC(=O)c1[n-]c2ccccc2c1/N=N/N1CCCCC1 ZINC000000500189 563263560 /nfs/dbraw/zinc/26/35/60/563263560.db2.gz TTWKCVCGGYFKMC-VHEBQXMUSA-N -1 3 300.362 3.829 50 10 DHCAHM CCOC(=O)c1ccc(NCc2cc(Cl)ccc2[O-])cc1 ZINC000002884184 563317071 /nfs/dbraw/zinc/31/70/71/563317071.db2.gz NINUDNFTMULJEE-UHFFFAOYSA-N -1 3 305.761 3.834 50 10 DHCAHM CCOC(=O)c1c(C)n[n-]c1N=Nc1cc(C)cc(C)c1O ZINC000006564680 563333389 /nfs/dbraw/zinc/33/33/89/563333389.db2.gz FBGATGHGYCYTQF-HTXNQAPBSA-N -1 3 302.334 3.633 50 10 DHCAHM CCOC(=O)c1c(C)[n-]nc1N=Nc1cc(C)cc(C)c1O ZINC000006564680 563333391 /nfs/dbraw/zinc/33/33/91/563333391.db2.gz FBGATGHGYCYTQF-HTXNQAPBSA-N -1 3 302.334 3.633 50 10 DHCAHM CC(C)C(=O)N[C@H](c1ccccc1)c1ccc2cccnc2c1[O-] ZINC000000223200 563413393 /nfs/dbraw/zinc/41/33/93/563413393.db2.gz KIFNEQMOESZSQX-QGZVFWFLSA-N -1 3 320.392 3.802 50 10 DHCAHM [O-]c1ccccc1CN1CCc2onc(-c3ccccc3F)c2C1 ZINC000067673074 563488992 /nfs/dbraw/zinc/48/89/92/563488992.db2.gz ZDFKWIXYSZLLLT-UHFFFAOYSA-N -1 3 324.355 3.745 50 10 DHCAHM CCOC(=O)c1cn[n-]c1N=Nc1c(O)ccc2ccccc21 ZINC000004817976 181155861 /nfs/dbraw/zinc/15/58/61/181155861.db2.gz PNGGFDOCUMXFJS-CZIZESTLSA-N -1 3 310.313 3.861 50 10 DHCAHM CCOC(=O)c1c[n-]nc1N=Nc1c(O)ccc2ccccc21 ZINC000004817976 181155862 /nfs/dbraw/zinc/15/58/62/181155862.db2.gz PNGGFDOCUMXFJS-CZIZESTLSA-N -1 3 310.313 3.861 50 10 DHCAHM CCC(=O)N1N=C(c2ccccc2[O-])C[C@H]1c1ccccc1C ZINC000023042546 182345454 /nfs/dbraw/zinc/34/54/54/182345454.db2.gz IUHPGQQATUNHTF-KRWDZBQOSA-N -1 3 308.381 3.788 50 10 DHCAHM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(F)cc1 ZINC000013468700 563382047 /nfs/dbraw/zinc/38/20/47/563382047.db2.gz UIQZODJZUIIYQL-GZTJUZNOSA-N -1 3 309.344 3.853 50 10 DHCAHM [O-]c1c([C@@H](Nc2ncccn2)c2ccco2)ccc2cccnc21 ZINC000000086367 563526383 /nfs/dbraw/zinc/52/63/83/563526383.db2.gz QSDHABQFUBXYAT-MRXNPFEDSA-N -1 3 318.336 3.525 50 10 DHCAHM [O-]c1ccc(Br)cc1C1=NN[C@@H](c2cccs2)C1 ZINC000000462364 563618007 /nfs/dbraw/zinc/61/80/07/563618007.db2.gz RBIYBGALLOZRRN-LLVKDONJSA-N -1 3 323.215 3.655 50 10 DHCAHM COc1ccc([C@@H]2CC(c3ccc4ccccc4c3[O-])=NN2)cc1 ZINC000004143112 181078468 /nfs/dbraw/zinc/07/84/68/181078468.db2.gz QEWVCFBPRUAMAL-SFHVURJKSA-N -1 3 318.376 3.993 50 10 DHCAHM [O-]c1ccc(Cl)cc1CN1CCN(c2ccccc2F)CC1 ZINC000004980885 181183799 /nfs/dbraw/zinc/18/37/99/181183799.db2.gz WUZLYTLYUOYDFM-UHFFFAOYSA-N -1 3 320.795 3.507 50 10 DHCAHM CN(Cc1ccon1)Cc1cc(-c2ccc(F)cc2)ccc1[O-] ZINC000011880866 563359633 /nfs/dbraw/zinc/35/96/33/563359633.db2.gz BPHRHJIAXOSXHY-UHFFFAOYSA-N -1 3 312.344 3.818 50 10 DHCAHM CCOC(=O)c1[n-]c2ccc(F)cc2c1/N=N/N1CCCC1 ZINC000002309964 180919066 /nfs/dbraw/zinc/91/90/66/180919066.db2.gz KWILRNZZCKSWRF-VHEBQXMUSA-N -1 3 304.325 3.578 50 10 DHCAHM [O-]c1ccc(Br)cc1CNc1cccc2c[nH]nc21 ZINC000004629481 181130894 /nfs/dbraw/zinc/13/08/94/181130894.db2.gz RAFTWRCBDZRFGE-UHFFFAOYSA-N -1 3 318.174 3.643 50 10 DHCAHM CN(C)c1ccc(/C=C/c2noc(-c3ccccc3[O-])n2)cc1 ZINC000004622567 563327465 /nfs/dbraw/zinc/32/74/65/563327465.db2.gz CLAYRKVILRITPE-FMIVXFBMSA-N -1 3 307.353 3.679 50 10 DHCAHM Cc1c2ccc([O-])c(CN(C)C)c2oc(=O)c1-c1ccccc1 ZINC000004353824 181101661 /nfs/dbraw/zinc/10/16/61/181101661.db2.gz GXKUVMPKQJZEOA-UHFFFAOYSA-N -1 3 309.365 3.536 50 10 biogenic DHCAHM Cc1cc(O)ccc1[N-]S(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000004735761 181144707 /nfs/dbraw/zinc/14/47/07/181144707.db2.gz XPFGSMNAXXVRGZ-UHFFFAOYSA-N -1 3 319.426 3.799 50 10 DHCAHM CC12CN3CC(C)(CN(C1)C3c1c([O-])ccc3ccccc31)C2 ZINC000019324168 182116220 /nfs/dbraw/zinc/11/62/20/182116220.db2.gz FEIRGEBQZFJNGH-UHFFFAOYSA-N -1 3 308.425 3.592 50 10 DHCAHM CCc1cc([C@H]2CCCN2Cc2cc(Cl)ccc2[O-])on1 ZINC000035511258 563452654 /nfs/dbraw/zinc/45/26/54/563452654.db2.gz LJXYBBKDEWJRAB-CQSZACIVSA-N -1 3 306.793 3.933 50 10 DHCAHM CCOC(=O)c1[n-]cnc1N=Nc1c(O)ccc2ccccc21 ZINC000101522439 563557878 /nfs/dbraw/zinc/55/78/78/563557878.db2.gz QFGQXFPLOJFEDK-FMQUCBEESA-N -1 3 310.313 3.861 50 10 DHCAHM CCC(=O)N[C@@H](c1ccc(C)cc1)c1ccc2cccnc2c1[O-] ZINC000000102650 563606949 /nfs/dbraw/zinc/60/69/49/563606949.db2.gz VINGTFWNMOXCNQ-SFHVURJKSA-N -1 3 320.392 3.864 50 10 DHCAHM CC(C)[C@H]1Oc2ccccc2[C@H]2CC(c3ccccc3[O-])=NN21 ZINC000020070548 182184987 /nfs/dbraw/zinc/18/49/87/182184987.db2.gz UEJZBOXQVUOYRE-VQIMIIECSA-N -1 3 308.381 3.918 50 10 DHCAHM CCc1cc(=O)oc2c1cc(Cl)c([O-])c2CN1CCCCC1 ZINC000020267003 182201612 /nfs/dbraw/zinc/20/16/12/182201612.db2.gz RZNGOKRIFJADQX-UHFFFAOYSA-N -1 3 321.804 3.700 50 10 DHCAHM Cc1cc(O)c(C(C)C)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000000193465 563229686 /nfs/dbraw/zinc/22/96/86/563229686.db2.gz LWRQPXNDCLGMNQ-UHFFFAOYSA-N -1 3 305.399 3.625 50 10 DHCAHM COc1ccc([C@H](NC(C)=O)c2c([O-])ccc3ccccc32)cc1 ZINC000000245355 563233497 /nfs/dbraw/zinc/23/34/97/563233497.db2.gz CZPYHGGEHNLYRK-FQEVSTJZSA-N -1 3 321.376 3.780 50 10 DHCAHM O=[N+]([O-])c1ccccc1-c1nc(-c2ccc(O)c([O-])c2)cs1 ZINC000083015917 563802943 /nfs/dbraw/zinc/80/29/43/563802943.db2.gz UIFBMKPTFPAUAZ-UHFFFAOYSA-N -1 3 314.322 3.797 50 10 DHCAHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(F)c(F)c1 ZINC000044826984 1023517343 /nfs/dbraw/zinc/51/73/43/1023517343.db2.gz VQLHCZCYLBCPRP-UVTDQMKNSA-N -1 3 313.307 3.683 50 10 DHCAHM CCCc1cc(=O)oc2c1cc(Cl)c([O-])c2CN1CCCC1 ZINC000020288884 182203349 /nfs/dbraw/zinc/20/33/49/182203349.db2.gz GPGWGTNBTXZUPV-UHFFFAOYSA-N -1 3 321.804 3.700 50 10 aggregator DHCAHM Cc1cc([N-]S(=O)(=O)c2ccccc2)c(C(C)C)cc1O ZINC000000065425 563446979 /nfs/dbraw/zinc/44/69/79/563446979.db2.gz RJXQSYOXYMQAPV-UHFFFAOYSA-N -1 3 305.399 3.625 50 10 DHCAHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cc(F)ccc1C ZINC000044826996 563684643 /nfs/dbraw/zinc/68/46/43/563684643.db2.gz AWCCVLCRXTUIKS-WJDWOHSUSA-N -1 3 309.344 3.853 50 10 DHCAHM CCOC(=O)c1c(C)n[n-]c1N=Nc1cc(C)cc(C)c1O ZINC000252601490 563917490 /nfs/dbraw/zinc/91/74/90/563917490.db2.gz FBGATGHGYCYTQF-UHFFFAOYSA-N -1 3 302.334 3.633 50 10 DHCAHM CCOC(=O)c1c(C)[n-]nc1N=Nc1cc(C)cc(C)c1O ZINC000252601490 563917492 /nfs/dbraw/zinc/91/74/92/563917492.db2.gz FBGATGHGYCYTQF-UHFFFAOYSA-N -1 3 302.334 3.633 50 10 DHCAHM CN(C)Cc1c2c(ccc1[O-])occ2C(=O)c1ccc(F)cc1 ZINC000000520221 568414598 /nfs/dbraw/zinc/41/45/98/568414598.db2.gz NQMAAEGVAYTWRH-UHFFFAOYSA-N -1 3 313.328 3.570 50 10 DHCAHM COc1cc(NCc2cc(Cl)ccc2[O-])cc(OC)c1OC ZINC000040477081 183075237 /nfs/dbraw/zinc/07/52/37/183075237.db2.gz YQFUZRSCUCJWJA-UHFFFAOYSA-N -1 3 323.776 3.684 50 10 DHCAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(O)c(C(C)(C)C)c2)cc1 ZINC000000307686 563238926 /nfs/dbraw/zinc/23/89/26/563238926.db2.gz IMWDTDRVHSQDFT-UHFFFAOYSA-N -1 3 319.426 3.799 50 10 DHCAHM CN(Cc1ccsc1)Cc1cc(-c2ncccn2)ccc1[O-] ZINC000014879081 563679388 /nfs/dbraw/zinc/67/93/88/563679388.db2.gz SIVACMFAOVFFSW-UHFFFAOYSA-N -1 3 311.410 3.543 50 10 DHCAHM Cc1c(C)c2cc(Cl)c([O-])c(CN3CCCCC3)c2oc1=O ZINC000020266795 182202161 /nfs/dbraw/zinc/20/21/61/182202161.db2.gz FNPUYOVZKMKXSP-UHFFFAOYSA-N -1 3 321.804 3.755 50 10 DHCAHM CCCCc1cc(=O)oc2c1cc(Cl)c([O-])c2CN(C)C ZINC000020332014 182208561 /nfs/dbraw/zinc/20/85/61/182208561.db2.gz VHRDZSZXCHXPTP-UHFFFAOYSA-N -1 3 309.793 3.556 50 10 DHCAHM [O-]c1ccccc1C1=NN[C@@H](c2ccc(Br)cc2)C1 ZINC000000120720 563219996 /nfs/dbraw/zinc/21/99/96/563219996.db2.gz ARSOKDMOVPQBQS-CYBMUJFWSA-N -1 3 317.186 3.593 50 10 DHCAHM CCCCC(=O)N[C@@H](c1ccco1)c1ccc2cccnc2c1[O-] ZINC000003894219 181053501 /nfs/dbraw/zinc/05/35/01/181053501.db2.gz JPENBUANEGLVKN-GOSISDBHSA-N -1 3 324.380 3.929 50 10 DHCAHM COc1ccccc1[C@@H](NC(C)=O)c1c([O-])ccc2ccccc21 ZINC000000245350 563233307 /nfs/dbraw/zinc/23/33/07/563233307.db2.gz ZYHJJJSGBCPPRP-HXUWFJFHSA-N -1 3 321.376 3.780 50 10 DHCAHM CCCCC(=O)N[C@H](c1ccco1)c1ccc2cccnc2c1[O-] ZINC000003894218 181053804 /nfs/dbraw/zinc/05/38/04/181053804.db2.gz JPENBUANEGLVKN-SFHVURJKSA-N -1 3 324.380 3.929 50 10 DHCAHM CC(=O)N1N=C(c2ccccc2[O-])C[C@@H]1c1cccc(Cl)c1 ZINC000005726159 181277190 /nfs/dbraw/zinc/27/71/90/181277190.db2.gz BOEACIFSAZZRLL-MRXNPFEDSA-N -1 3 314.772 3.743 50 10 DHCAHM COc1cccc(NCc2cc(Br)ccc2[O-])c1 ZINC000040477089 183074905 /nfs/dbraw/zinc/07/49/05/183074905.db2.gz HRVYUWPZKSGSFO-UHFFFAOYSA-N -1 3 308.175 3.775 50 10 DHCAHM O=C1c2ccccc2N[C@H](c2cc(Cl)ccc2[O-])N1C1CC1 ZINC000007886332 1022947515 /nfs/dbraw/zinc/94/75/15/1022947515.db2.gz IVLPPDQWRVXKAS-INIZCTEOSA-N -1 3 314.772 3.775 50 10 DHCAHM Cc1noc(C)c1[C@@H]1CCCN1Cc1cc(Cl)ccc1[O-] ZINC000021720107 182285752 /nfs/dbraw/zinc/28/57/52/182285752.db2.gz FGEQSCBAZWCPMA-AWEZNQCLSA-N -1 3 306.793 3.988 50 10 DHCAHM CN(Cc1nccs1)Cc1cc(-c2ccccn2)ccc1[O-] ZINC000014995939 563405514 /nfs/dbraw/zinc/40/55/14/563405514.db2.gz PTVUZMOPQVHBEV-UHFFFAOYSA-N -1 3 311.410 3.543 50 10 DHCAHM CCCN(Cc1cccc(F)c1[O-])Cc1ccccc1OC ZINC000055414076 563475734 /nfs/dbraw/zinc/47/57/34/563475734.db2.gz QRXIYCGHEIWFFR-UHFFFAOYSA-N -1 3 303.377 3.952 50 10 DHCAHM [O-]c1ccc(Br)cc1CNc1nc2ccccc2[nH]1 ZINC000000111412 563570994 /nfs/dbraw/zinc/57/09/94/563570994.db2.gz CRRYESIQBMIMNT-UHFFFAOYSA-N -1 3 318.174 3.643 50 10 DHCAHM CC(C)[C@H]1Oc2ccccc2[C@@H]2CC(c3ccccc3[O-])=NN21 ZINC000006721575 181377054 /nfs/dbraw/zinc/37/70/54/181377054.db2.gz UEJZBOXQVUOYRE-QFBILLFUSA-N -1 3 308.381 3.918 50 10 DHCAHM CC(C)[C@@H]1Oc2ccccc2[C@H]2CC(c3ccccc3[O-])=NN21 ZINC000020070546 182185599 /nfs/dbraw/zinc/18/55/99/182185599.db2.gz UEJZBOXQVUOYRE-APWZRJJASA-N -1 3 308.381 3.918 50 10 DHCAHM C[C@@H]1CN(Cc2ccccc2[O-])Cc2cc(Cl)ccc2O1 ZINC000012450829 563369549 /nfs/dbraw/zinc/36/95/49/563369549.db2.gz PFOZERSECKHHIJ-GFCCVEGCSA-N -1 3 303.789 3.829 50 10 DHCAHM [O-]c1c2cc(-c3ccccc3)oc2ccc1CN1CCOCC1 ZINC000075286508 563862716 /nfs/dbraw/zinc/86/27/16/563862716.db2.gz HPBHOFVCFUBOQO-UHFFFAOYSA-N -1 3 309.365 3.638 50 10 DHCAHM CCCc1cc(CCC)c2c(c1)C(=O)c1c([O-])ccc(O)c1C2=O ZINC000004025916 181063285 /nfs/dbraw/zinc/06/32/85/181063285.db2.gz TXHVIFZOPAHCGP-UHFFFAOYSA-N -1 3 324.376 3.778 50 10 biogenic DHCAHM CCCc1cc(CCC)c2c(c1)C(=O)c1c(O)ccc([O-])c1C2=O ZINC000004025916 181063287 /nfs/dbraw/zinc/06/32/87/181063287.db2.gz TXHVIFZOPAHCGP-UHFFFAOYSA-N -1 3 324.376 3.778 50 10 biogenic DHCAHM CCOC(=O)c1cccc(NCc2cc(Cl)ccc2[O-])c1 ZINC000037308136 563457741 /nfs/dbraw/zinc/45/77/41/563457741.db2.gz AJGISEVHMUSAFN-UHFFFAOYSA-N -1 3 305.761 3.834 50 10 DHCAHM [O-]c1ccc(Br)cc1C1=NN[C@H](c2cccs2)C1 ZINC000000462365 180798729 /nfs/dbraw/zinc/79/87/29/180798729.db2.gz RBIYBGALLOZRRN-NSHDSACASA-N -1 3 323.215 3.655 50 10 DHCAHM CCc1nnc(CN(Cc2ccccc2[O-])C2CCCCC2)o1 ZINC000069329031 563952354 /nfs/dbraw/zinc/95/23/54/563952354.db2.gz DCZQMYJLEITCRH-UHFFFAOYSA-N -1 3 315.417 3.673 50 10 DHCAHM [O-]c1ccccc1[C@@H]1CC(c2ccc(Br)cc2)=NN1 ZINC000005368512 181235070 /nfs/dbraw/zinc/23/50/70/181235070.db2.gz BWGTWHHJCWHRGN-AWEZNQCLSA-N -1 3 317.186 3.593 50 10 DHCAHM CC(=O)N1N=C(c2ccccc2[O-])C[C@H]1c1cccc(Cl)c1 ZINC000005726152 181277033 /nfs/dbraw/zinc/27/70/33/181277033.db2.gz BOEACIFSAZZRLL-INIZCTEOSA-N -1 3 314.772 3.743 50 10 DHCAHM Cc1cc(=O)oc2c1cc(Cl)c([O-])c2CN1CCCC[C@@H]1C ZINC000019791729 182149928 /nfs/dbraw/zinc/14/99/28/182149928.db2.gz AQLWHGSBHINSIW-NSHDSACASA-N -1 3 321.804 3.835 50 10 DHCAHM CCc1c(C)c2cc(Cl)c([O-])c(CN(CC)CC)c2oc1=O ZINC000019911606 182163706 /nfs/dbraw/zinc/16/37/06/182163706.db2.gz ZXSFSVATRKBBMJ-UHFFFAOYSA-N -1 3 323.820 3.865 50 10 DHCAHM [O-]c1ccc(Cl)cc1CNc1ccc(Br)cn1 ZINC000020189152 182195424 /nfs/dbraw/zinc/19/54/24/182195424.db2.gz WAOOGNQIGSJRFC-UHFFFAOYSA-N -1 3 313.582 3.815 50 10 DHCAHM COc1ccc(CN2CCC[C@H]2c2cc(C(C)C)on2)c([O-])c1 ZINC000021719760 182286226 /nfs/dbraw/zinc/28/62/26/182286226.db2.gz DJEFCCIALOXIBG-INIZCTEOSA-N -1 3 316.401 3.849 50 10 DHCAHM CC[C@H](NCc1ccnn1C)c1ccc(Cl)c(Cl)c1[O-] ZINC000155097426 563930534 /nfs/dbraw/zinc/93/05/34/563930534.db2.gz XZDOOAMIHMEQEM-LBPRGKRZSA-N -1 3 314.216 3.673 50 10 DHCAHM [O-]c1ccc(Br)cc1CNc1ccc2n[nH]cc2c1 ZINC000001430583 563823535 /nfs/dbraw/zinc/82/35/35/563823535.db2.gz WLEXOISNVITPQX-UHFFFAOYSA-N -1 3 318.174 3.643 50 10 DHCAHM CNC(=O)N[C@H](c1ccccc1)c1c([O-])ccc2ccccc21 ZINC000008986711 563951951 /nfs/dbraw/zinc/95/19/51/563951951.db2.gz AJGHHNDVBIZUCP-GOSISDBHSA-N -1 3 306.365 3.564 50 10 DHCAHM [O-]c1ccccc1C1N=c2c(c3ccccc3c3ccccc23)=N1 ZINC000010233272 563958308 /nfs/dbraw/zinc/95/83/08/563958308.db2.gz KGZDFIMVQJKIPU-UHFFFAOYSA-N -1 3 310.356 3.650 50 10 DHCAHM