smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSc1nc2ccccc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013682719 563001035 /nfs/dbraw/zinc/00/10/35/563001035.db2.gz YWRXJHZTJSGIRS-UHFFFAOYSA-N -1 3 426.505 4.014 1 0 IIAFHM CSc1nc2ccccc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013682719 563001037 /nfs/dbraw/zinc/00/10/37/563001037.db2.gz YWRXJHZTJSGIRS-UHFFFAOYSA-N -1 3 426.505 4.014 1 0 IIAFHM O=C(Nc1ccccc1Cl)c1cc([C@H]2CCCN(C(=O)c3cccc([O-])c3)C2)on1 ZINC000061907237 563148713 /nfs/dbraw/zinc/14/87/13/563148713.db2.gz POJAUXSFALLYHP-HNNXBMFYSA-N -1 3 425.872 4.306 3 0 IIAFHM CNc1nc2ccccc2c(NCc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)n1 ZINC000084619245 563174571 /nfs/dbraw/zinc/17/45/71/563174571.db2.gz SCBYTKSKCHKPAG-UHFFFAOYSA-N -1 3 437.500 4.224 1 0 IIAFHM CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncnc2c1ncn2C ZINC000001537630 562922554 /nfs/dbraw/zinc/92/25/54/562922554.db2.gz JRDYGBJOCRYLIT-UHFFFAOYSA-N -1 3 439.527 4.017 1 0 IIAFHM CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncnc2c1ncn2C ZINC000001537630 562922555 /nfs/dbraw/zinc/92/25/55/562922555.db2.gz JRDYGBJOCRYLIT-UHFFFAOYSA-N -1 3 439.527 4.017 1 0 IIAFHM CCCCn1cc2c(n1)nc([N-]C(=O)Nc1ccc(C)cc1)n1nc(-c3ccco3)nc21 ZINC000013472364 562987965 /nfs/dbraw/zinc/98/79/65/562987965.db2.gz IROKGKLLWZLKKI-UHFFFAOYSA-N -1 3 430.472 4.487 1 0 IIAFHM COc1ccc(S(=O)(=O)[N-]c2cccc(-c3cc(N)n(-c4ccc(C)cc4)n3)c2)cc1 ZINC000026381787 563031443 /nfs/dbraw/zinc/03/14/43/563031443.db2.gz ZQXHIJJUNZUUIU-UHFFFAOYSA-N -1 3 434.521 4.239 1 0 IIAFHM COc1ccc(-c2ccc(OCCN(C)CC(=O)[O-])c(C(=O)c3cccs3)c2)cc1C ZINC000028958300 563070504 /nfs/dbraw/zinc/07/05/04/563070504.db2.gz FMVXSLYUXPRZPX-UHFFFAOYSA-N -1 3 439.533 4.358 1 0 IIAFHM CCCC[C@@H](O)c1nc2c(cccc2C(F)(F)F)c([O-])c1C(=O)Nc1nccs1 ZINC000029237716 563076997 /nfs/dbraw/zinc/07/69/97/563076997.db2.gz FHPYLSZYMZRHHX-GFCCVEGCSA-N -1 3 425.432 4.479 1 0 IIAFHM CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncnc2nccnc21 ZINC000029469482 563080556 /nfs/dbraw/zinc/08/05/56/563080556.db2.gz DSVDGQAMGIYLDT-UHFFFAOYSA-N -1 3 437.511 4.074 1 0 IIAFHM CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncnc2nccnc21 ZINC000029469482 563080558 /nfs/dbraw/zinc/08/05/58/563080558.db2.gz DSVDGQAMGIYLDT-UHFFFAOYSA-N -1 3 437.511 4.074 1 0 IIAFHM CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)s1 ZINC000029474528 563080840 /nfs/dbraw/zinc/08/08/40/563080840.db2.gz SEVCAMRQEIHBTF-UHFFFAOYSA-N -1 3 428.949 4.328 1 0 IIAFHM CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)s1 ZINC000029474528 563080841 /nfs/dbraw/zinc/08/08/41/563080841.db2.gz SEVCAMRQEIHBTF-UHFFFAOYSA-N -1 3 428.949 4.328 1 0 IIAFHM COc1c(-c2ccc3c(c2)CCN(C)C3)ccc2c(=O)c3c([O-])nsc3n(C3CC3)c21 ZINC000035090209 563089344 /nfs/dbraw/zinc/08/93/44/563089344.db2.gz XLBYTAPZBQPYPC-UHFFFAOYSA-N -1 3 433.533 4.315 1 0 IIAFHM CCOc1ccc2nc(C)cc(Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)c2c1 ZINC000040974204 563115106 /nfs/dbraw/zinc/11/51/06/563115106.db2.gz ITDRBAZMQGDVDW-UHFFFAOYSA-N -1 3 435.509 4.276 1 0 IIAFHM C[C@@H](C(=O)NCc1ccc(-c2ccccc2)cc1)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000073240459 563171226 /nfs/dbraw/zinc/17/12/26/563171226.db2.gz BBXCMDOREOIVNU-MRXNPFEDSA-N -1 3 426.513 4.284 1 0 IIAFHM CCCn1cc(-c2ccc(CN3c4ccccc4[C@]([O-])(C(F)(F)F)C3=O)c(F)c2)cn1 ZINC000095593670 563190804 /nfs/dbraw/zinc/19/08/04/563190804.db2.gz OGVDZOAAOLIXTQ-OAQYLSRUSA-N -1 3 433.405 4.396 1 0 IIAFHM COc1cc(-c2cc([O-])c3c(=O)c4c(c(OC)c-3o2)OC(C)(C)C=C4)cc(OC)c1O ZINC000014448383 560221616 /nfs/dbraw/zinc/22/16/16/560221616.db2.gz QOXJILVSGINTCU-UHFFFAOYSA-N -1 3 426.421 4.081 1 0 biogenic,in-vitro IIAFHM COc1ccc(NC(=O)[N-]c2nc3nn(C(C)(C)C)cc3c3nc(-c4ccco4)nn32)cc1 ZINC000013672029 562999995 /nfs/dbraw/zinc/99/99/95/562999995.db2.gz KFCJVCKIWKNMNB-UHFFFAOYSA-N -1 3 446.471 4.142 1 0 IIAFHM CCCc1nc(C)nc2c1CCC(=O)N2Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013734611 563002153 /nfs/dbraw/zinc/00/21/53/563002153.db2.gz FTMDBRIMXYJSJX-UHFFFAOYSA-N -1 3 439.523 4.064 1 0 IIAFHM CCCc1nc(C)nc2c1CCC(=O)N2Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013734611 563002154 /nfs/dbraw/zinc/00/21/54/563002154.db2.gz FTMDBRIMXYJSJX-UHFFFAOYSA-N -1 3 439.523 4.064 1 0 IIAFHM CC1(C)Oc2ccccc2N2OC3=C([O-])N(c4ccccc4)C(=O)[C@@H]3[C@@]21c1ccccc1 ZINC000017213577 563021737 /nfs/dbraw/zinc/02/17/37/563021737.db2.gz JEWILVCSPHLTRP-TVZXLZGTSA-N -1 3 426.472 4.063 1 0 IIAFHM C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000034479235 563086307 /nfs/dbraw/zinc/08/63/07/563086307.db2.gz KOENTJDEVKCAQH-INIZCTEOSA-N -1 3 426.513 4.207 1 0 IIAFHM COc1cc(/C=C/c2cc([O-])cc3c2[C@H](c2ccc(O)c(OC)c2)CC(=O)O3)ccc1O ZINC000015262407 291382536 /nfs/dbraw/zinc/38/25/36/291382536.db2.gz HUNGNQPYCWAZFI-YZTRRJNXSA-N -1 3 434.444 4.432 1 0 biogenic,in-vitro IIAFHM CCc1cc(OCc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c(C(=O)OC)c(CC)n1 ZINC000000599876 562918635 /nfs/dbraw/zinc/91/86/35/562918635.db2.gz MWRVYNFBHCKLNO-UHFFFAOYSA-N -1 3 443.507 4.419 1 0 IIAFHM CCc1cc(OCc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c(C(=O)OC)c(CC)n1 ZINC000000599876 562918637 /nfs/dbraw/zinc/91/86/37/562918637.db2.gz MWRVYNFBHCKLNO-UHFFFAOYSA-N -1 3 443.507 4.419 1 0 IIAFHM CCCCc1nn(C2CCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832675 563011437 /nfs/dbraw/zinc/01/14/37/563011437.db2.gz QIXCWNRRLORUTR-UHFFFAOYSA-N -1 3 443.555 4.398 1 0 IIAFHM CCCCc1nn(C2CCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832675 563011440 /nfs/dbraw/zinc/01/14/40/563011440.db2.gz QIXCWNRRLORUTR-UHFFFAOYSA-N -1 3 443.555 4.398 1 0 IIAFHM Cc1ccc(-n2nc(-c3ccc([N-]S(=O)(=O)c4ccc(N(C)C)cc4)cc3)cc2N)cc1 ZINC000026378776 563031279 /nfs/dbraw/zinc/03/12/79/563031279.db2.gz JFBFUYOBEDNFGP-UHFFFAOYSA-N -1 3 447.564 4.297 1 0 IIAFHM O=c1[n-]c(=O)c2c([nH]1)Nc1c(c(-c3ccccc3)nn1-c1ccccc1)[C@H]2c1ccccc1 ZINC000040953097 563114194 /nfs/dbraw/zinc/11/41/94/563114194.db2.gz SCDFPLSRRWVXQF-LJQANCHMSA-N -1 3 433.471 4.153 1 0 IIAFHM C[C@H](C(=O)NCc1ccc(-c2ccccc2)cc1)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000073240458 563171237 /nfs/dbraw/zinc/17/12/37/563171237.db2.gz BBXCMDOREOIVNU-INIZCTEOSA-N -1 3 426.513 4.284 1 0 IIAFHM CC(C)=CCc1c([O-])c2c(=O)c(-c3ccc(O)cc3O)coc2c2c1OC(C)(C)[C@H](O)C2 ZINC000014618660 291379282 /nfs/dbraw/zinc/37/92/82/291379282.db2.gz VQBGDCHSWUNTQC-LJQANCHMSA-N -1 3 438.476 4.160 1 0 biogenic,in-vitro IIAFHM CCCCc1cn(CCCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)nc1 ZINC000001534668 562922470 /nfs/dbraw/zinc/92/24/70/562922470.db2.gz MIKRUZGZQMVMAG-UHFFFAOYSA-N -1 3 431.544 4.083 1 0 in-vivo IIAFHM CCCCc1cn(CCCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)nc1 ZINC000001534668 562922472 /nfs/dbraw/zinc/92/24/72/562922472.db2.gz MIKRUZGZQMVMAG-UHFFFAOYSA-N -1 3 431.544 4.083 1 0 in-vivo IIAFHM CCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1[N-]c1ccc(C(=O)OC)s1 ZINC000001654706 562923979 /nfs/dbraw/zinc/92/39/79/562923979.db2.gz VFHLGFVUVVQYSB-UHFFFAOYSA-N -1 3 425.388 4.417 1 0 IIAFHM CCCCc1nc2cc[nH]c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000011687721 562979200 /nfs/dbraw/zinc/97/92/00/562979200.db2.gz XUZIAARJXWYAQV-UHFFFAOYSA-N -1 3 425.496 4.375 1 0 IIAFHM CCCCc1nc2cc[nH]c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000011687721 562979201 /nfs/dbraw/zinc/97/92/01/562979201.db2.gz XUZIAARJXWYAQV-UHFFFAOYSA-N -1 3 425.496 4.375 1 0 IIAFHM CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncccc1NC(N)=S ZINC000013832869 563011594 /nfs/dbraw/zinc/01/15/94/563011594.db2.gz CQTWJSKVMITABV-UHFFFAOYSA-N -1 3 444.568 4.001 1 0 IIAFHM CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncccc1NC(N)=S ZINC000013832869 563011596 /nfs/dbraw/zinc/01/15/96/563011596.db2.gz CQTWJSKVMITABV-UHFFFAOYSA-N -1 3 444.568 4.001 1 0 IIAFHM CCOC(=O)[C@H]1[N-]c2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc(Cl)c1 ZINC000026657398 563034924 /nfs/dbraw/zinc/03/49/24/563034924.db2.gz QPWGDXHLUSHSIJ-INIZCTEOSA-N -1 3 449.743 4.152 1 0 IIAFHM CO[C@H]1c2c3c(cc(O)c2C(=O)c2c([O-])cc(C)c(CC=C(C)C)c21)O[C@@H](C(C)(C)O)C3 ZINC000028638117 563059952 /nfs/dbraw/zinc/05/99/52/563059952.db2.gz XIQDGAKRANNCDI-KBMIEXCESA-N -1 3 438.520 4.270 1 0 IIAFHM COc1ccc(-c2cc([O-])c3c(=O)c(OC)c(OCCN4CCCCC4)cc-3o2)cc1 ZINC000040940530 563113523 /nfs/dbraw/zinc/11/35/23/563113523.db2.gz BWCSALUNTFWFAG-UHFFFAOYSA-N -1 3 425.481 4.048 1 0 IIAFHM COc1ccc(-c2cc(=O)c3c([O-])c(OC)c(OCCN4CCCCC4)cc3o2)cc1 ZINC000040940530 563113524 /nfs/dbraw/zinc/11/35/24/563113524.db2.gz BWCSALUNTFWFAG-UHFFFAOYSA-N -1 3 425.481 4.048 1 0 IIAFHM CCOC(=O)c1[n-]c2ccc(Cl)cc2c1C(=O)Cc1cc(OC)c(OC)c(OC)c1 ZINC000045257216 563127386 /nfs/dbraw/zinc/12/73/86/563127386.db2.gz OYWUFKCSJLPWHT-UHFFFAOYSA-N -1 3 431.872 4.449 1 0 IIAFHM COc1cccc(-c2cc(C(=O)Nc3cc4ccc([O-])c(OC)c4oc3=O)ccc2OC)c1 ZINC000072172268 563165088 /nfs/dbraw/zinc/16/50/88/563165088.db2.gz GPGAOIVCLSLXIM-UHFFFAOYSA-N -1 3 447.443 4.444 1 0 IIAFHM CNC(=O)c1n[n-]c2c1[C@H](c1ccccc1OC)N(c1ccc(-c3ccsc3)cc1)C2=O ZINC000096177189 563196354 /nfs/dbraw/zinc/19/63/54/563196354.db2.gz ONUWLLJMHDGJQP-QFIPXVFZSA-N -1 3 444.516 4.256 1 0 IIAFHM C[C@@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@H]2OC1([O-])C(=O)c2ccccc2C1=O ZINC000013783936 563006932 /nfs/dbraw/zinc/00/69/32/563006932.db2.gz PSDYWXVFQWCFEU-GWOBRFIJSA-N -1 3 434.532 4.281 1 0 IIAFHM O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2[O-])c1SC[C@H](O)CO ZINC000028362882 563053541 /nfs/dbraw/zinc/05/35/41/563053541.db2.gz YUVZCMYPWWPUEK-LLVKDONJSA-N -1 3 445.846 4.018 1 0 IIAFHM CN(Cc1nc2ccccc2n1CCC[N-]C(=O)C(F)(F)F)[C@H]1CCCc2cccnc21 ZINC000045257095 563127412 /nfs/dbraw/zinc/12/74/12/563127412.db2.gz QEAUGYCQBOQSEI-IBGZPJMESA-N -1 3 445.489 4.009 1 0 IIAFHM Cc1ccc(NC(=S)[N-]C(=O)Nc2ccc3c(c2)C(=O)C(=O)N3Cc2ccccc2)cc1 ZINC000071295919 563161670 /nfs/dbraw/zinc/16/16/70/563161670.db2.gz MSTBZJWRMZSFHP-UHFFFAOYSA-N -1 3 444.516 4.243 1 0 IIAFHM Cc1c(OC2CCN(C)CC2)ccc2cc(NC(=O)c3ccc([O-])c(Cl)c3)c(=O)oc12 ZINC000095581927 563187790 /nfs/dbraw/zinc/18/77/90/563187790.db2.gz MJMLEEGAKMDXDY-UHFFFAOYSA-N -1 3 442.899 4.186 1 0 IIAFHM COc1ccccc1[C@@H]1c2c(n[n-]c2C(C)(C)CO)C(=O)N1c1ccc(-c2cc[nH]c2)cc1 ZINC000096177239 563196445 /nfs/dbraw/zinc/19/64/45/563196445.db2.gz MESOWKYWFARCJO-HSZRJFAPSA-N -1 3 442.519 4.433 1 0 IIAFHM CC(C)=CC[C@]12Oc3cc(O)ccc3[C@@]1(O)Oc1cc3c(c([O-])c1C2=O)C=CC(C)(C)O3 ZINC000013108870 562984382 /nfs/dbraw/zinc/98/43/82/562984382.db2.gz GPSKVSZZHKDRDQ-JWQCQUIFSA-N -1 3 436.460 4.190 3 0 IIAFHM CC(C)=CC[C@@H](Cc1c([O-])cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O)[C@H](C)CO ZINC000014711662 563014971 /nfs/dbraw/zinc/01/49/71/563014971.db2.gz ZKKGYEOMZNZTOJ-USGALAMMSA-N -1 3 442.508 4.359 1 0 IIAFHM CCOc1ccc2[nH]c(-c3ccc(OC)cc3)c(C3=C(Br)C(=O)[N-]C3=O)c2c1 ZINC000040402887 563101031 /nfs/dbraw/zinc/10/10/31/563101031.db2.gz YREDKUQTRZUROS-UHFFFAOYSA-N -1 3 441.281 4.005 1 0 IIAFHM CC(C)Oc1ccc(-c2nc(-c3cccc4c3CN(CCCC(=O)[O-])C4)no2)cc1C#N ZINC000043206618 563119663 /nfs/dbraw/zinc/11/96/63/563119663.db2.gz WIFSFYGVGXWESR-UHFFFAOYSA-N -1 3 432.480 4.243 1 0 IIAFHM Cc1cc(CN2CC[C@@H](C(=O)Nc3ccc(Cl)cc3Cl)C2)ccc1OCC(=O)[O-] ZINC000066251987 563160069 /nfs/dbraw/zinc/16/00/69/563160069.db2.gz NQYTVFWRKWTMJR-OAHLLOKOSA-N -1 3 437.323 4.226 1 0 IIAFHM CCCc1ccc(S(=O)(=O)[N-]c2cc(CN3CCN(CCC)CC3)ccc2C)cc1 ZINC000084671791 563175348 /nfs/dbraw/zinc/17/53/48/563175348.db2.gz DOGKWFMFMFZQHL-UHFFFAOYSA-N -1 3 429.630 4.276 1 0 IIAFHM C[C@@]12CC[C@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@H]2OC1([O-])C(=O)c2ccccc2C1=O ZINC000003954116 562939868 /nfs/dbraw/zinc/93/98/68/562939868.db2.gz PSDYWXVFQWCFEU-VMMXZFTCSA-N -1 3 434.532 4.281 1 0 IIAFHM CC1(C)Oc2ccccc2N2OC3=C([O-])N(c4ccccc4)C(=O)[C@@H]3[C@]21c1ccccc1 ZINC000005811706 562944808 /nfs/dbraw/zinc/94/48/08/562944808.db2.gz JEWILVCSPHLTRP-UFPGJGBJSA-N -1 3 426.472 4.063 1 0 IIAFHM CCOC(=O)[C@@H]1[N-]c2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccccc1Cl ZINC000026657899 563034866 /nfs/dbraw/zinc/03/48/66/563034866.db2.gz JYXBWLGZJRRBHX-MRXNPFEDSA-N -1 3 449.743 4.152 1 0 IIAFHM CCOC(=O)[C@H]1[N-]c2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccccc1Cl ZINC000026657905 563034906 /nfs/dbraw/zinc/03/49/06/563034906.db2.gz JYXBWLGZJRRBHX-INIZCTEOSA-N -1 3 449.743 4.152 1 0 IIAFHM CCCCCCOc1c(Br)cc(C[NH2+]CCCP(=O)([O-])[O-])cc1OC ZINC000027107883 563040012 /nfs/dbraw/zinc/04/00/12/563040012.db2.gz WFMGEMPWKRJJHM-UHFFFAOYSA-N -1 3 438.299 4.074 1 0 IIAFHM CCCc1c(O)c(C(C)=O)ccc1OCc1ccc(-c2nnn[n-]2)c(Br)c1 ZINC000027881809 563047864 /nfs/dbraw/zinc/04/78/64/563047864.db2.gz JHQVWCYRBSTVPI-UHFFFAOYSA-N -1 3 431.290 4.069 1 0 IIAFHM CCCc1c(O)c(C(C)=O)ccc1OCc1ccc(-c2nn[n-]n2)c(Br)c1 ZINC000027881809 563047865 /nfs/dbraw/zinc/04/78/65/563047865.db2.gz JHQVWCYRBSTVPI-UHFFFAOYSA-N -1 3 431.290 4.069 1 0 IIAFHM CCCCc1nn(CC)c(C(=O)NC)c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000028244366 563052146 /nfs/dbraw/zinc/05/21/46/563052146.db2.gz OTDWDRRWRHNHTJ-UHFFFAOYSA-N -1 3 443.555 4.043 1 0 IIAFHM CCCCc1nn(CC)c(C(=O)NC)c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000028244366 563052147 /nfs/dbraw/zinc/05/21/47/563052147.db2.gz OTDWDRRWRHNHTJ-UHFFFAOYSA-N -1 3 443.555 4.043 1 0 IIAFHM O=C([N-]c1nc2ccccc2n2c(=O)c(-c3ccccc3)nn12)Nc1cccc(Cl)c1 ZINC000028862602 563066877 /nfs/dbraw/zinc/06/68/77/563066877.db2.gz YKKWZIMOHYFXIC-UHFFFAOYSA-N -1 3 430.855 4.307 1 0 IIAFHM O=C1[N-]C(=O)c2c1c1c(c3[nH]c4ccc(-c5csc(-c6ccno6)n5)cc4c32)CCC1 ZINC000028897363 563068821 /nfs/dbraw/zinc/06/88/21/563068821.db2.gz MUPYJWFHURBOHO-UHFFFAOYSA-N -1 3 426.457 4.472 1 0 IIAFHM CCC(CC)[C@@H]([N-]S(=O)(=O)c1ccc(Cl)s1)c1ncnn1Cc1ccccc1 ZINC000045286155 563128263 /nfs/dbraw/zinc/12/82/63/563128263.db2.gz ROQPSDYPKJRIDL-GOSISDBHSA-N -1 3 439.006 4.497 1 0 IIAFHM COc1ccc(C2=NN(c3nc([O-])cs3)[C@H](c3ccc(Br)cc3)C2)cc1 ZINC000073295095 563172060 /nfs/dbraw/zinc/17/20/60/563172060.db2.gz VYIOEWGYVSVAKJ-KRWDZBQOSA-N -1 3 430.327 4.238 1 0 IIAFHM Cc1ccc(S(=O)(=O)[N-]c2ccc(CNc3nc(N(C)C)nc4ccccc43)cc2)cc1 ZINC000084619240 563174563 /nfs/dbraw/zinc/17/45/63/563174563.db2.gz STHMNWOABBLGGQ-UHFFFAOYSA-N -1 3 447.564 4.417 1 0 IIAFHM COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2Cl)cc1 ZINC000095581000 563187483 /nfs/dbraw/zinc/18/74/83/563187483.db2.gz ZRLPIGUWGVCNHY-FDFHNCONSA-N -1 3 434.879 4.400 1 0 IIAFHM Cc1c(C[S@](=O)c2nc3cscc3[n-]2)nccc1OCC(F)(F)C(F)(F)F ZINC000013448733 562987115 /nfs/dbraw/zinc/98/71/15/562987115.db2.gz ZYHWUDMGSQXFIC-HHHXNRCGSA-N -1 3 425.404 4.212 1 0 IIAFHM Cc1c(C[S@@](=O)c2nc3cscc3[n-]2)nccc1OCC(F)(F)C(F)(F)F ZINC000013448730 562987166 /nfs/dbraw/zinc/98/71/66/562987166.db2.gz ZYHWUDMGSQXFIC-MHZLTWQESA-N -1 3 425.404 4.212 1 0 IIAFHM C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2OC1([O-])C(=O)c2ccccc2C1=O ZINC000013586626 562995485 /nfs/dbraw/zinc/99/54/85/562995485.db2.gz PSDYWXVFQWCFEU-HGGWUUEHSA-N -1 3 434.532 4.281 1 0 IIAFHM CC(=O)O[C@H](c1nc2c(cccc2C(F)(F)F)c([O-])c1C(=O)Nc1ccccn1)C(C)C ZINC000029228660 563076942 /nfs/dbraw/zinc/07/69/42/563076942.db2.gz YVBBPBLEBUGKQF-FQEVSTJZSA-N -1 3 447.413 4.454 1 0 IIAFHM CCc1ccc2[nH]c(-c3cccc(OC)c3)c(C3=C(Br)C(=O)[N-]C3=O)c2c1 ZINC000040406181 563101366 /nfs/dbraw/zinc/10/13/66/563101366.db2.gz KVOMDNKEEPGKEL-UHFFFAOYSA-N -1 3 425.282 4.168 1 0 IIAFHM O=c1[n-]c(=O)c2c([nH]1)Nc1c(c(-c3ccccc3)nn1-c1ccccc1)[C@@H]2c1ccccc1 ZINC000040953099 563114169 /nfs/dbraw/zinc/11/41/69/563114169.db2.gz SCDFPLSRRWVXQF-IBGZPJMESA-N -1 3 433.471 4.153 1 0 IIAFHM CCOc1ccccc1-n1c(=O)c2cn[n-]c2nc1SCC(=O)c1ccc(Cl)cc1 ZINC000009495557 562972309 /nfs/dbraw/zinc/97/23/09/562972309.db2.gz GZJQFVBGCKGDNY-UHFFFAOYSA-N -1 3 440.912 4.136 1 0 IIAFHM CCOc1ccccc1-n1c(=O)c2c[n-]nc2nc1SCC(=O)c1ccc(Cl)cc1 ZINC000009495557 562972311 /nfs/dbraw/zinc/97/23/11/562972311.db2.gz GZJQFVBGCKGDNY-UHFFFAOYSA-N -1 3 440.912 4.136 1 0 IIAFHM O=[S@](Cc1cc(OC(C(F)(F)F)C(F)(F)F)ccn1)c1nc2cscc2[n-]1 ZINC000013448712 562987160 /nfs/dbraw/zinc/98/71/60/562987160.db2.gz YURFZYQWZABEKE-MHZLTWQESA-N -1 3 429.367 4.199 1 0 IIAFHM CCCCn1cc2c(n1)nc([N-]C(=O)Nc1ccc(OC)cc1)n1nc(-c3ccco3)nc21 ZINC000013472318 562987962 /nfs/dbraw/zinc/98/79/62/562987962.db2.gz XMCVJFCDPDUAPT-UHFFFAOYSA-N -1 3 446.471 4.187 1 0 IIAFHM CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN([O-])C=O)C(=O)c1cc2ccccc2o1 ZINC000013588283 562995872 /nfs/dbraw/zinc/99/58/72/562995872.db2.gz LFAWHRYUVJKCAJ-XMSQKQJNSA-N -1 3 428.529 4.191 1 0 IIAFHM CCCc1nc(C)n2nc(CC)nc2c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013737990 563002690 /nfs/dbraw/zinc/00/26/90/563002690.db2.gz OQURXDMXHCRLNC-UHFFFAOYSA-N -1 3 438.539 4.386 1 0 IIAFHM CCCc1nc(C)n2nc(CC)nc2c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013737990 563002692 /nfs/dbraw/zinc/00/26/92/563002692.db2.gz OQURXDMXHCRLNC-UHFFFAOYSA-N -1 3 438.539 4.386 1 0 IIAFHM COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)[N-]c1cccc(CN2CCCC2)c1 ZINC000015942759 563019782 /nfs/dbraw/zinc/01/97/82/563019782.db2.gz CJSIGXJYADMRSM-UHFFFAOYSA-N -1 3 427.526 4.055 3 0 IIAFHM COc1cc(-c2nnn[n-]2)ccc1Cn1ccc2ccc(NC(=O)OC3CCCC3)cc21 ZINC000026486347 563032340 /nfs/dbraw/zinc/03/23/40/563032340.db2.gz XHOAFDVVRSLKGI-UHFFFAOYSA-N -1 3 432.484 4.369 1 0 IIAFHM COc1cc(-c2nn[n-]n2)ccc1Cn1ccc2ccc(NC(=O)OC3CCCC3)cc21 ZINC000026486347 563032341 /nfs/dbraw/zinc/03/23/41/563032341.db2.gz XHOAFDVVRSLKGI-UHFFFAOYSA-N -1 3 432.484 4.369 1 0 IIAFHM CC(=O)O[C@@H](c1nc2c(cccc2C(F)(F)F)c([O-])c1C(=O)Nc1ccccn1)C(C)C ZINC000029228654 563076908 /nfs/dbraw/zinc/07/69/08/563076908.db2.gz YVBBPBLEBUGKQF-HXUWFJFHSA-N -1 3 447.413 4.454 1 0 IIAFHM CC(=O)Cc1cc([O-])cc2oc(C[C@@]3(C)Cc4nc(C)cc5cc(O)cc(c54)O3)cc(=O)c12 ZINC000049018978 563135522 /nfs/dbraw/zinc/13/55/22/563135522.db2.gz HZJJDGVISZWXLO-SANMLTNESA-N -1 3 445.471 4.129 1 0 IIAFHM CN(C)c1ccc(Nc2ncc3c(n2)N2CCC(=O)N2C(c2cc([O-])ccc2Cl)=C3)cc1 ZINC000053274904 563141559 /nfs/dbraw/zinc/14/15/59/563141559.db2.gz YSGJXGXSPDJEFP-UHFFFAOYSA-N -1 3 448.914 4.111 1 0 IIAFHM Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(-c3ccc(=O)[nH]n3)n[n-]2)cc1 ZINC000095559526 563181976 /nfs/dbraw/zinc/18/19/76/563181976.db2.gz PLFCRBVMONXFRP-UHFFFAOYSA-N -1 3 432.488 4.008 1 0 IIAFHM Cc1cc(-c2cc([O-])ccc2Cl)cc2nnc(Nc3ccc(N4CCOCC4)nc3)nc12 ZINC000096167790 563195209 /nfs/dbraw/zinc/19/52/09/563195209.db2.gz NYBNNHFUSGTOBH-UHFFFAOYSA-N -1 3 448.914 4.334 1 0 IIAFHM CCc1nc(C)cc(OCc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c1C(=O)OC ZINC000000599874 562918620 /nfs/dbraw/zinc/91/86/20/562918620.db2.gz FGBBLBGTKRTNKK-UHFFFAOYSA-N -1 3 429.480 4.165 1 0 IIAFHM CCc1nc(C)cc(OCc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c1C(=O)OC ZINC000000599874 562918622 /nfs/dbraw/zinc/91/86/22/562918622.db2.gz FGBBLBGTKRTNKK-UHFFFAOYSA-N -1 3 429.480 4.165 1 0 IIAFHM COc1ncc(C(=O)[N-]c2c(Cl)c[n+]([O-])cc2Cl)c2cc(-c3cccnc3)oc21 ZINC000001483891 562922172 /nfs/dbraw/zinc/92/21/72/562922172.db2.gz BBIBIGONFYNRFX-UHFFFAOYSA-N -1 3 431.235 4.091 1 0 IIAFHM CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H](C)[C@]23Cc2c(c4c(cc2[O-])C(=O)NC4)O3)C1(C)C ZINC000013367854 562985761 /nfs/dbraw/zinc/98/57/61/562985761.db2.gz SGYCDKAHNBVKQC-NPLIUXFCSA-N -1 3 427.541 4.113 1 0 IIAFHM CCCCn1cc2c(n1)nc([N-]C(=O)Nc1ccccc1OC)n1nc(-c3ccco3)nc21 ZINC000013472368 562987975 /nfs/dbraw/zinc/98/79/75/562987975.db2.gz BEIRGCYOTBHQCE-UHFFFAOYSA-N -1 3 446.471 4.187 1 0 IIAFHM CO[C@@H]1c2c3c(cc(O)c2C(=O)c2c([O-])cc(C)c(CC=C(C)C)c21)O[C@@H](C(C)(C)O)C3 ZINC000028638120 563059978 /nfs/dbraw/zinc/05/99/78/563059978.db2.gz XIQDGAKRANNCDI-CLOONOSVSA-N -1 3 438.520 4.270 1 0 IIAFHM O=C(CCc1ccccc1)N1Cc2c([n-]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2 ZINC000012360862 562981744 /nfs/dbraw/zinc/98/17/44/562981744.db2.gz XLEJEDIZKJRBMJ-AREMUKBSSA-N -1 3 438.483 4.321 1 0 IIAFHM O=C(OCc1ccccc1)N1Cc2c([n-]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2 ZINC000013559283 562993896 /nfs/dbraw/zinc/99/38/96/562993896.db2.gz BSLYOZMGLNSOKO-DEOSSOPVSA-N -1 3 440.455 4.499 1 0 IIAFHM CCCc1ncc(C(=O)OCC)c(NCc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)n1 ZINC000013832815 563011534 /nfs/dbraw/zinc/01/15/34/563011534.db2.gz CNNNABRQSKHEPN-UHFFFAOYSA-N -1 3 443.511 4.065 1 0 IIAFHM CCCc1ncc(C(=O)OCC)c(NCc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)n1 ZINC000013832815 563011536 /nfs/dbraw/zinc/01/15/36/563011536.db2.gz CNNNABRQSKHEPN-UHFFFAOYSA-N -1 3 443.511 4.065 1 0 IIAFHM C[C@@H](NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000014973345 563016600 /nfs/dbraw/zinc/01/66/00/563016600.db2.gz DEJBDWNJCXYNAW-CQSZACIVSA-N -1 3 437.606 4.220 1 0 in-vitro IIAFHM O=C([O-])C[C@@H](c1c[nH]cn1)N(CCc1ccc(F)cc1)Cc1cnc(-c2ccccc2)[nH]1 ZINC000028123040 563051127 /nfs/dbraw/zinc/05/11/27/563051127.db2.gz DWJQZIHHRDLINO-QFIPXVFZSA-N -1 3 433.487 4.200 1 0 IIAFHM O=C([O-])C[C@@H](c1cnc[nH]1)N(CCc1ccc(F)cc1)Cc1c[nH]c(-c2ccccc2)n1 ZINC000028123040 563051128 /nfs/dbraw/zinc/05/11/28/563051128.db2.gz DWJQZIHHRDLINO-QFIPXVFZSA-N -1 3 433.487 4.200 1 0 IIAFHM [O-]c1ccc(/C=C/c2cnc(OCCOCCOCCF)c(Br)c2)cc1 ZINC000028644183 563060601 /nfs/dbraw/zinc/06/06/01/563060601.db2.gz WKZBLERDEQCQJQ-OWOJBTEDSA-N -1 3 426.282 4.102 1 0 IIAFHM C[C@H](Cc1ccccc1)n1c(=O)c2c(ccnc2C(F)(F)F)nc1-c1ncccc1[O-] ZINC000043016661 563116828 /nfs/dbraw/zinc/11/68/28/563116828.db2.gz TZOFZSOZPFEHKY-CYBMUJFWSA-N -1 3 426.398 4.382 1 0 IIAFHM O=C(Nc1ccccc1Cl)c1cc([C@@H]2CCCN(C(=O)c3cccc([O-])c3)C2)on1 ZINC000061907236 563148734 /nfs/dbraw/zinc/14/87/34/563148734.db2.gz POJAUXSFALLYHP-OAHLLOKOSA-N -1 3 425.872 4.306 3 0 IIAFHM CCCn1cc2nc([N-]C(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc3c2c1 ZINC000073220874 563170504 /nfs/dbraw/zinc/17/05/04/563170504.db2.gz ICGBCZUFVWBFGJ-UHFFFAOYSA-N -1 3 431.456 4.402 1 0 IIAFHM CCCn1cc2c(n1)nc([N-]C(=O)Nc1cccc(Cl)c1)n1nc(-c3ccco3)nc21 ZINC000013472317 562987955 /nfs/dbraw/zinc/98/79/55/562987955.db2.gz NFDDKDIFVJEASK-UHFFFAOYSA-N -1 3 436.863 4.441 1 0 IIAFHM CCCn1cc2c(n1)nc([N-]C(=O)Nc1ccc(Cl)cc1)n1nc(-c3ccco3)nc21 ZINC000013472358 562987972 /nfs/dbraw/zinc/98/79/72/562987972.db2.gz YSKVVKBTAXRUQS-UHFFFAOYSA-N -1 3 436.863 4.441 1 0 IIAFHM O=C(OCc1ccccc1)N1Cc2c([n-]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2 ZINC000013559284 562993928 /nfs/dbraw/zinc/99/39/28/562993928.db2.gz BSLYOZMGLNSOKO-XMMPIXPASA-N -1 3 440.455 4.499 1 0 IIAFHM CN(C(=O)/C=C/c1ccc([O-])c(F)c1)c1ccc(S(=O)(=O)NC2CCCCCC2)cc1 ZINC000013650008 562998999 /nfs/dbraw/zinc/99/89/99/562998999.db2.gz ACTKGBRZPSTSDZ-OQLLNIDSSA-N -1 3 446.544 4.209 1 0 IIAFHM Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn[n-]3)cc1)C(=O)C(C)(C)C2 ZINC000013734602 563002131 /nfs/dbraw/zinc/00/21/31/563002131.db2.gz ZCBZIEODXPGTIF-UHFFFAOYSA-N -1 3 439.523 4.056 1 0 IIAFHM Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nn[n-]n3)cc1)C(=O)C(C)(C)C2 ZINC000013734602 563002132 /nfs/dbraw/zinc/00/21/32/563002132.db2.gz ZCBZIEODXPGTIF-UHFFFAOYSA-N -1 3 439.523 4.056 1 0 IIAFHM COc1ccc([N-]S(=O)(=O)c2ccc3c(Cl)cccc3c2)cc1N1CCN(C)CC1 ZINC000013782730 563006968 /nfs/dbraw/zinc/00/69/68/563006968.db2.gz IZNFRDRWOOSYSH-UHFFFAOYSA-N -1 3 445.972 4.054 1 0 IIAFHM CCCCc1nn2cc(CC)nc2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013825693 563010515 /nfs/dbraw/zinc/01/05/15/563010515.db2.gz UXMZMKHEVDCAPC-UHFFFAOYSA-N -1 3 426.528 4.331 1 0 IIAFHM CCCCc1nn2cc(CC)nc2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013825693 563010516 /nfs/dbraw/zinc/01/05/16/563010516.db2.gz UXMZMKHEVDCAPC-UHFFFAOYSA-N -1 3 426.528 4.331 1 0 IIAFHM CCCCc1nn([C@@H](C)CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832671 563011474 /nfs/dbraw/zinc/01/14/74/563011474.db2.gz HZRZZXFVGPKWLK-KRWDZBQOSA-N -1 3 431.544 4.254 1 0 IIAFHM CCCCc1nn([C@@H](C)CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832671 563011476 /nfs/dbraw/zinc/01/14/76/563011476.db2.gz HZRZZXFVGPKWLK-KRWDZBQOSA-N -1 3 431.544 4.254 1 0 IIAFHM CCNC(=O)c1[nH]nc(-c2cc(Cl)c([O-])cc2[O-])c1-c1ccc(C[NH+](CC)CC)cc1 ZINC000014974801 563016818 /nfs/dbraw/zinc/01/68/18/563016818.db2.gz NWYHNGNGYBSXMA-UHFFFAOYSA-N -1 3 442.947 4.400 1 0 IIAFHM CN(CCN(C)Cc1ccc(C(=O)[O-])cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000040934413 563112487 /nfs/dbraw/zinc/11/24/87/563112487.db2.gz KLXRJMPRHQNWMF-UHFFFAOYSA-N -1 3 447.535 4.179 1 0 IIAFHM Cc1cccc(NC(=S)[N-]C(=O)Nc2ccc3c(c2)C(=O)C(=O)N3Cc2ccccc2)c1 ZINC000071281008 563161463 /nfs/dbraw/zinc/16/14/63/563161463.db2.gz ZBWULCFXXKKPPJ-UHFFFAOYSA-N -1 3 444.516 4.243 1 0 IIAFHM Cc1nc(C(C)C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn[n-]3)cc1)C(=O)CC2 ZINC000013734608 563002134 /nfs/dbraw/zinc/00/21/34/563002134.db2.gz GLIKCYUBIISKTN-UHFFFAOYSA-N -1 3 439.523 4.235 1 0 IIAFHM Cc1nc(C(C)C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nn[n-]n3)cc1)C(=O)CC2 ZINC000013734608 563002135 /nfs/dbraw/zinc/00/21/35/563002135.db2.gz GLIKCYUBIISKTN-UHFFFAOYSA-N -1 3 439.523 4.235 1 0 IIAFHM CCCc1nc(C)n2[nH]c(=S)nc2c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013737970 563002638 /nfs/dbraw/zinc/00/26/38/563002638.db2.gz HDWPGYJMVQDYQW-UHFFFAOYSA-N -1 3 442.552 4.112 1 0 IIAFHM CCCc1nc(C)n2[nH]c(=S)nc2c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013737970 563002640 /nfs/dbraw/zinc/00/26/40/563002640.db2.gz HDWPGYJMVQDYQW-UHFFFAOYSA-N -1 3 442.552 4.112 1 0 IIAFHM CC(C)=CC[C@@H](Cc1c([O-])cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O)[C@@H](C)CO ZINC000014711659 563014924 /nfs/dbraw/zinc/01/49/24/563014924.db2.gz ZKKGYEOMZNZTOJ-NPGVVQFXSA-N -1 3 442.508 4.359 1 0 IIAFHM CCCC[C@@H](CC)C(=O)Nc1ccc2cnn(Cc3ccc(-c4nnn[n-]4)cc3OC)c2c1 ZINC000026484453 563032345 /nfs/dbraw/zinc/03/23/45/563032345.db2.gz ICXZQEBOVRHGRL-MRXNPFEDSA-N -1 3 447.543 4.428 1 0 IIAFHM CCCC[C@@H](CC)C(=O)Nc1ccc2cnn(Cc3ccc(-c4nn[n-]n4)cc3OC)c2c1 ZINC000026484453 563032346 /nfs/dbraw/zinc/03/23/46/563032346.db2.gz ICXZQEBOVRHGRL-MRXNPFEDSA-N -1 3 447.543 4.428 1 0 IIAFHM NC(=O)c1cn(-c2ccc([O-])cc2Cl)c2cc(-c3ccncc3Cl)ccc2c1=O ZINC000027305763 563041243 /nfs/dbraw/zinc/04/12/43/563041243.db2.gz XSQLNMFYTBVBOK-UHFFFAOYSA-N -1 3 426.259 4.164 1 0 IIAFHM O=S1(=O)[N-]c2ccccc2N1C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1 ZINC000028385919 563054139 /nfs/dbraw/zinc/05/41/39/563054139.db2.gz PTFUZJCEPJKGQQ-UHFFFAOYSA-N -1 3 449.576 4.407 1 0 IIAFHM O=C([O-])CCN1CCC(=C2c3ccc(Br)cc3OCc3cccnc32)CC1 ZINC000027560770 563044184 /nfs/dbraw/zinc/04/41/84/563044184.db2.gz WPSVQOFJEXNGDN-UHFFFAOYSA-N -1 3 429.314 4.109 1 0 IIAFHM CCCCn1c(=O)c2cc(F)cnc2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000029051187 563073054 /nfs/dbraw/zinc/07/30/54/563073054.db2.gz HHWOGTSOLUKYML-UHFFFAOYSA-N -1 3 443.486 4.033 1 0 IIAFHM CCCCn1c(=O)c2cc(F)cnc2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000029051187 563073055 /nfs/dbraw/zinc/07/30/55/563073055.db2.gz HHWOGTSOLUKYML-UHFFFAOYSA-N -1 3 443.486 4.033 1 0 IIAFHM CC[C@H](OC(C)=O)c1nc2c(cccc2C(F)(F)F)c([O-])c1C(=O)Nc1nccs1 ZINC000029247149 563077162 /nfs/dbraw/zinc/07/71/62/563077162.db2.gz FBNSTPRHSJRFRM-LBPRGKRZSA-N -1 3 439.415 4.270 1 0 IIAFHM C=Cc1cc(CNC(=O)CCc2ccc(C(C)(C)C)cc2)cc(F)c1[N-]S(C)(=O)=O ZINC000036478554 563095545 /nfs/dbraw/zinc/09/55/45/563095545.db2.gz RBPBPFPXRVHGDO-UHFFFAOYSA-N -1 3 432.561 4.387 1 0 IIAFHM C[C@H](C(=O)NCC(c1ccccc1)c1ccccc1)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000038349152 563097491 /nfs/dbraw/zinc/09/74/91/563097491.db2.gz WATBTFKUISZCGK-KRWDZBQOSA-N -1 3 440.540 4.249 1 0 IIAFHM CC(C)(O)CCc1c([O-])cc(O)c2c1O[C@H](c1cc3c(cc1O)OC(C)(C)C=C3)CC2=O ZINC000040576223 563105278 /nfs/dbraw/zinc/10/52/78/563105278.db2.gz YRFONVUVHGLFMJ-NRFANRHFSA-N -1 3 440.492 4.398 1 0 IIAFHM CN(Cc1ccc(S(=O)(=O)c2ccc([O-])cc2)cc1)c1ccc2c3c(cccc31)C(=N)N2 ZINC000013450183 562987221 /nfs/dbraw/zinc/98/72/21/562987221.db2.gz QUTRWPWPKMTWOV-UHFFFAOYSA-N -1 3 443.528 4.365 1 0 IIAFHM Cc1nc(C(C)C)nc2c1CCC(=O)N2Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013734617 563002169 /nfs/dbraw/zinc/00/21/69/563002169.db2.gz WQECOURAYRIDKD-UHFFFAOYSA-N -1 3 439.523 4.235 1 0 IIAFHM Cc1nc(C(C)C)nc2c1CCC(=O)N2Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013734617 563002170 /nfs/dbraw/zinc/00/21/70/563002170.db2.gz WQECOURAYRIDKD-UHFFFAOYSA-N -1 3 439.523 4.235 1 0 IIAFHM COc1cccc(-c2ccc(OCCN(C)CC(=O)[O-])c(C(=O)c3cccs3)c2)c1 ZINC000028958295 563070510 /nfs/dbraw/zinc/07/05/10/563070510.db2.gz HEENYGUXANAQQQ-UHFFFAOYSA-N -1 3 425.506 4.050 1 0 IIAFHM COC(=O)CCn1c2ccc(O)cc2c2c1cc(-c1ccccc1Cl)c1c2C(=O)[N-]C1=O ZINC000036403658 563095135 /nfs/dbraw/zinc/09/51/35/563095135.db2.gz HUKGACBEOZARIH-UHFFFAOYSA-N -1 3 448.862 4.267 1 0 IIAFHM O=S(=O)([N-]C[C@H](c1ccccc1)N1CCCCCC1)c1ccc(Br)s1 ZINC000064274887 563152596 /nfs/dbraw/zinc/15/25/96/563152596.db2.gz JNXSTHFEQMMEPV-MRXNPFEDSA-N -1 3 443.432 4.406 1 0 IIAFHM COc1cc(O)c(C)c2c1[C@@H](c1ccc3n1C(=O)c1c-3nc3ccccc3c1[O-])O[C@@H](C)C2 ZINC000096927718 563198197 /nfs/dbraw/zinc/19/81/97/563198197.db2.gz YMMHCLHJARLKFK-UOXLDJKESA-N -1 3 442.471 4.484 1 0 IIAFHM c1ccc(CCCCCCOc2ccc(-c3nnn(CCCCc4nnn[n-]4)n3)cc2)cc1 ZINC000013452670 562987558 /nfs/dbraw/zinc/98/75/58/562987558.db2.gz UMTDDLVVTTYZAZ-UHFFFAOYSA-N -1 3 446.559 4.058 1 0 IIAFHM c1ccc(CCCCCCOc2ccc(-c3nnn(CCCCc4nn[n-]n4)n3)cc2)cc1 ZINC000013452670 562987559 /nfs/dbraw/zinc/98/75/59/562987559.db2.gz UMTDDLVVTTYZAZ-UHFFFAOYSA-N -1 3 446.559 4.058 1 0 IIAFHM CO[C@@H]1c2c3c(cc(O)c2C(=O)c2c([O-])cc(C)c(CC=C(C)C)c21)O[C@H](C(C)(C)O)C3 ZINC000028638126 563059946 /nfs/dbraw/zinc/05/99/46/563059946.db2.gz XIQDGAKRANNCDI-DFBJGRDBSA-N -1 3 438.520 4.270 1 0 IIAFHM CCCOc1ccc2[nH]c(-c3ccccc3)c(C3=C(Br)C(=O)[N-]C3=O)c2c1 ZINC000040917889 563111714 /nfs/dbraw/zinc/11/17/14/563111714.db2.gz GJWPTMIXVBPOIN-UHFFFAOYSA-N -1 3 425.282 4.386 1 0 IIAFHM CC(C)(C)OC(=O)N[C@]12CC[C@H](CCCC1)[C@H]2[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000058528484 563143959 /nfs/dbraw/zinc/14/39/59/563143959.db2.gz ALYQLYNHAPURPD-PNPHSEOMSA-N -1 3 435.011 4.296 1 0 IIAFHM CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2cscc2-c2cn[nH]c2)C(=O)[O-])=N1 ZINC000095921047 563195036 /nfs/dbraw/zinc/19/50/36/563195036.db2.gz ASNJXTHXWLJRAC-SFHVURJKSA-N -1 3 428.945 4.158 1 0 in-vitro IIAFHM CC(C)=CC[C@@]12Oc3cc4c(c([O-])c3C(=O)[C@@]1(O)Oc1cc(O)ccc12)C=CC(C)(C)O4 ZINC000014690572 291378948 /nfs/dbraw/zinc/37/89/48/291378948.db2.gz WDKDKBZGSVJWSD-LOSJGSFVSA-N -1 3 436.460 4.190 1 0 biogenic,in-vitro IIAFHM CC(C)=CC[C@]12Oc3cc(O)ccc3[C@]1(O)Oc1cc3c(c([O-])c1C2=O)C=CC(C)(C)O3 ZINC000013108873 562984421 /nfs/dbraw/zinc/98/44/21/562984421.db2.gz GPSKVSZZHKDRDQ-RPBOFIJWSA-N -1 3 436.460 4.190 3 0 IIAFHM O=C([O-])C[C@H](c1c[nH]cn1)N(CCc1ccc(F)cc1)Cc1cnc(-c2ccccc2)[nH]1 ZINC000028123032 563051131 /nfs/dbraw/zinc/05/11/31/563051131.db2.gz DWJQZIHHRDLINO-JOCHJYFZSA-N -1 3 433.487 4.200 1 0 IIAFHM O=C([O-])C[C@H](c1cnc[nH]1)N(CCc1ccc(F)cc1)Cc1c[nH]c(-c2ccccc2)n1 ZINC000028123032 563051132 /nfs/dbraw/zinc/05/11/32/563051132.db2.gz DWJQZIHHRDLINO-JOCHJYFZSA-N -1 3 433.487 4.200 1 0 IIAFHM CO[C@H]1c2c3c(cc(O)c2C(=O)c2c([O-])cc(C)c(CC=C(C)C)c21)O[C@H](C(C)(C)O)C3 ZINC000028638123 563059936 /nfs/dbraw/zinc/05/99/36/563059936.db2.gz XIQDGAKRANNCDI-UQBPGWFLSA-N -1 3 438.520 4.270 1 0 IIAFHM CC[C@@]1(C)CC(=O)N(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)/C(=C/C(=O)OC)C1 ZINC000029478738 563080904 /nfs/dbraw/zinc/08/09/04/563080904.db2.gz LDINQYNJLOATHW-ALWYCYHKSA-N -1 3 445.523 4.129 1 0 IIAFHM CC[C@@]1(C)CC(=O)N(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)/C(=C/C(=O)OC)C1 ZINC000029478738 563080905 /nfs/dbraw/zinc/08/09/05/563080905.db2.gz LDINQYNJLOATHW-ALWYCYHKSA-N -1 3 445.523 4.129 1 0 IIAFHM CCn1c2ccncc2c2cc([N-]S(=O)(=O)c3c(OC)cc(OC)cc3OC)ccc21 ZINC000064549828 563155733 /nfs/dbraw/zinc/15/57/33/563155733.db2.gz NQZJBSCVDLUOKN-UHFFFAOYSA-N -1 3 441.509 4.036 1 0 IIAFHM COc1ccc(CN(C)C(=O)c2cc3c(cc2[O-])n[nH]c3Cc2cccc(C)c2)cc1OC ZINC000084705837 563176838 /nfs/dbraw/zinc/17/68/38/563176838.db2.gz WNCCXPHAUXYECH-UHFFFAOYSA-N -1 3 445.519 4.457 1 0 IIAFHM COc1ccc(CN(C)C(=O)c2cc3c(Cc4cccc(C)c4)[nH][n-]c-3cc2=O)cc1OC ZINC000084705837 563176839 /nfs/dbraw/zinc/17/68/39/563176839.db2.gz WNCCXPHAUXYECH-UHFFFAOYSA-N -1 3 445.519 4.457 1 0 IIAFHM COc1ccc(C2=NN(C(=O)c3cc(OC)ccc3[O-])[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000095574281 563185233 /nfs/dbraw/zinc/18/52/33/563185233.db2.gz KCYUOUPQBWMYHO-QHCPKHFHSA-N -1 3 432.476 4.410 1 0 IIAFHM COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2Cl)cc1 ZINC000095583671 563188353 /nfs/dbraw/zinc/18/83/53/563188353.db2.gz ZRLPIGUWGVCNHY-BHDDXSALSA-N -1 3 434.879 4.400 1 0 IIAFHM COc1ncccc1[C@@H]1c2c(n[n-]c2C(C)(C)CO)C(=O)N1c1ccc(-c2ccco2)cc1 ZINC000096177119 563196360 /nfs/dbraw/zinc/19/63/60/563196360.db2.gz SKWLIVLURVOKAK-OAQYLSRUSA-N -1 3 444.491 4.093 1 0 IIAFHM COc1ccccc1[C@@H]1c2c(n[n-]c2C(C)(C)CO)C(=O)N1c1ccc(-c2ccon2)cc1 ZINC000096177234 563196419 /nfs/dbraw/zinc/19/64/19/563196419.db2.gz FZHVSOARDFCKBS-JOCHJYFZSA-N -1 3 444.491 4.093 1 0 IIAFHM CC(C)CCn1c(Cn2c3ccccc3n(C(C)C)c2=O)nc2cc(-c3nnn[n-]3)ccc21 ZINC000028952191 563069801 /nfs/dbraw/zinc/06/98/01/563069801.db2.gz WUWATMXQJBQHPC-UHFFFAOYSA-N -1 3 444.543 4.008 1 0 IIAFHM CC(C)CCn1c(Cn2c3ccccc3n(C(C)C)c2=O)nc2cc(-c3nn[n-]n3)ccc21 ZINC000028952191 563069802 /nfs/dbraw/zinc/06/98/02/563069802.db2.gz WUWATMXQJBQHPC-UHFFFAOYSA-N -1 3 444.543 4.008 1 0 IIAFHM O=C1[N-]C(=O)c2c1c1c3cc(O)ccc3n(CCO)c1cc2-c1c(Cl)cccc1Cl ZINC000040892096 563109980 /nfs/dbraw/zinc/10/99/80/563109980.db2.gz VHUNQCYLHGETMK-UHFFFAOYSA-N -1 3 441.270 4.350 1 0 IIAFHM Cc1ccc([C@@H]2c3c(-c4ccccc4)nn(-c4ccccc4)c3Nc3[nH]c(=O)[n-]c(=O)c32)cc1 ZINC000040954713 563114478 /nfs/dbraw/zinc/11/44/78/563114478.db2.gz IJYYNKYCCFYUCB-HXUWFJFHSA-N -1 3 447.498 4.462 1 0 IIAFHM CCOC(=O)c1[n-]c2ccc(Br)cc2c1C(=O)c1cc(O)c(OC)c(OC)c1 ZINC000045252879 563126741 /nfs/dbraw/zinc/12/67/41/563126741.db2.gz LOTNHDAYAPZXTJ-UHFFFAOYSA-N -1 3 448.269 4.061 1 0 IIAFHM COc1ccc(C2=NN(c3nc([O-])cs3)[C@@H](c3ccc(Br)cc3)C2)cc1 ZINC000073295096 563172065 /nfs/dbraw/zinc/17/20/65/563172065.db2.gz VYIOEWGYVSVAKJ-QGZVFWFLSA-N -1 3 430.327 4.238 1 0 IIAFHM CCCCn1nc(C)c(C(=O)OC)c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013761002 563005035 /nfs/dbraw/zinc/00/50/35/563005035.db2.gz QAWLNXULQSSEGC-UHFFFAOYSA-N -1 3 430.512 4.216 1 0 IIAFHM CCCCn1nc(C)c(C(=O)OC)c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013761002 563005037 /nfs/dbraw/zinc/00/50/37/563005037.db2.gz QAWLNXULQSSEGC-UHFFFAOYSA-N -1 3 430.512 4.216 1 0 IIAFHM COc1cc(CN2CCC[C@@H](N3CCN(c4ccccc4C)CC3)C2)cc(Cl)c1[O-] ZINC000019836507 563023178 /nfs/dbraw/zinc/02/31/78/563023178.db2.gz YKONSQOOTQAPKJ-HXUWFJFHSA-N -1 3 429.992 4.149 3 0 IIAFHM CC[C@@H](OC(C)=O)c1nc2c(cccc2C(F)(F)F)c([O-])c1C(=O)Nc1nccs1 ZINC000029247141 563077203 /nfs/dbraw/zinc/07/72/03/563077203.db2.gz FBNSTPRHSJRFRM-GFCCVEGCSA-N -1 3 439.415 4.270 1 0 IIAFHM CN(Cc1nc2ccccc2n1CCC[N-]C(=O)C(F)(F)F)[C@@H]1CCCc2cccnc21 ZINC000045257091 563127434 /nfs/dbraw/zinc/12/74/34/563127434.db2.gz QEAUGYCQBOQSEI-LJQANCHMSA-N -1 3 445.489 4.009 1 0 IIAFHM COc1ccc(/C=C(/[C@H]([N-]S(=O)(=O)c2ccc(C)cc2)c2ccccc2)[N+](=O)[O-])cc1 ZINC000084670633 563175252 /nfs/dbraw/zinc/17/52/52/563175252.db2.gz HOBARODXGCPIQP-YTMAHBJJSA-N -1 3 438.505 4.341 1 0 IIAFHM CC(C)=CC[C@H](Cc1c([O-])cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O)[C@@H](C)CO ZINC000014711665 291379284 /nfs/dbraw/zinc/37/92/84/291379284.db2.gz ZKKGYEOMZNZTOJ-AQKDONEWSA-N -1 3 442.508 4.359 1 0 biogenic,in-vitro IIAFHM O=C(C=Cc1ccccc1)N1Cc2c([n-]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2 ZINC000013559271 562993932 /nfs/dbraw/zinc/99/39/32/562993932.db2.gz XPIKKLVXXAZVGN-ITMPFJHPSA-N -1 3 436.467 4.402 1 0 IIAFHM COc1cc(CCC(=O)C2c3cccc([O-])c3C(=O)c3c(O)cccc32)cc(OC)c1OC ZINC000013732222 563001874 /nfs/dbraw/zinc/00/18/74/563001874.db2.gz PBJXKBPXANUXCO-UHFFFAOYSA-N -1 3 448.471 4.002 1 0 IIAFHM Cn1cnc(NCc2ccncc2)c1-c1nnc([N-]c2cccc(OC(F)(F)F)c2)o1 ZINC000028571469 563059290 /nfs/dbraw/zinc/05/92/90/563059290.db2.gz BNRFCNNNVLUTOS-UHFFFAOYSA-N -1 3 431.378 4.119 1 0 IIAFHM CCCC1=NC2(CCSCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000029314845 563077584 /nfs/dbraw/zinc/07/75/84/563077584.db2.gz QRRBUEQLWDWBFT-UHFFFAOYSA-N -1 3 446.580 4.340 1 0 IIAFHM CCCC1=NC2(CCSCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000029314845 563077586 /nfs/dbraw/zinc/07/75/86/563077586.db2.gz QRRBUEQLWDWBFT-UHFFFAOYSA-N -1 3 446.580 4.340 1 0 IIAFHM CCOC(=O)c1sc2[n-]c(CCSc3nc4ccccc4n3CC)nc(=O)c2c1C ZINC000066260215 563160700 /nfs/dbraw/zinc/16/07/00/563160700.db2.gz BUNNKAWPPBBFSG-UHFFFAOYSA-N -1 3 442.566 4.174 1 0 IIAFHM COc1cc([C@@H]2Oc3cc4oc(-c5ccccc5)cc([O-])c-4c(=O)c3O[C@H]2OC)ccc1O ZINC000005833626 562944942 /nfs/dbraw/zinc/94/49/42/562944942.db2.gz WKUUJSDDFDURKI-UKILVPOCSA-N -1 3 448.427 4.365 1 0 IIAFHM CCCn1cc2c(n1)nc([N-]C(=O)Nc1ccccc1Cl)n1nc(-c3ccco3)nc21 ZINC000013472357 562987928 /nfs/dbraw/zinc/98/79/28/562987928.db2.gz WROAGIKDBNSCJU-UHFFFAOYSA-N -1 3 436.863 4.441 1 0 IIAFHM COc1cc(CCCc2ccc3c(c2O)C(=O)c2c([O-])cccc2C3)cc(OC)c1OC ZINC000013490526 562990305 /nfs/dbraw/zinc/99/03/05/562990305.db2.gz XQYMFFPNXONBFL-UHFFFAOYSA-N -1 3 434.488 4.434 1 0 IIAFHM CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncccc1NC(C)=O ZINC000013832864 563011616 /nfs/dbraw/zinc/01/16/16/563011616.db2.gz ISFHRVHLINRCJT-UHFFFAOYSA-N -1 3 427.512 4.304 1 0 IIAFHM CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncccc1NC(C)=O ZINC000013832864 563011618 /nfs/dbraw/zinc/01/16/18/563011618.db2.gz ISFHRVHLINRCJT-UHFFFAOYSA-N -1 3 427.512 4.304 1 0 IIAFHM C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@H]2OC1([O-])C(=O)c2ccccc2C1=O ZINC000028639314 563059989 /nfs/dbraw/zinc/05/99/89/563059989.db2.gz PSDYWXVFQWCFEU-CIYPTVQOSA-N -1 3 434.532 4.281 1 0 IIAFHM COc1cccc2c1S(=O)(=O)N=C2c1nc(Cc2ccc(F)cc2)c2ccccc2c1[O-] ZINC000040862694 563108422 /nfs/dbraw/zinc/10/84/22/563108422.db2.gz AZJHOKVDXNYIMQ-UHFFFAOYSA-N -1 3 448.475 4.219 1 0 IIAFHM Cc1ccc([C@H]2c3c(-c4ccccc4)nn(-c4ccccc4)c3Nc3[nH]c(=O)[n-]c(=O)c32)cc1 ZINC000040954715 563114490 /nfs/dbraw/zinc/11/44/90/563114490.db2.gz IJYYNKYCCFYUCB-FQEVSTJZSA-N -1 3 447.498 4.462 1 0 IIAFHM C/C(=C\CC1OC(=O)C=C1C)CC[C@H]1[C@](C)(O)C[C@H](O)[C@H]2[C@](C)(C(=O)[O-])CCC[C@]12C ZINC000040973310 563115022 /nfs/dbraw/zinc/11/50/22/563115022.db2.gz NKTJDMMVKWZHED-DZFQDQJASA-N -1 3 434.573 4.004 1 0 IIAFHM CN(CCO)Cc1ccc(-c2ccc([N-]S(=O)(=O)c3cccc4cccnc43)cc2)cc1 ZINC000045193263 563124065 /nfs/dbraw/zinc/12/40/65/563124065.db2.gz MJWQCWYZIDPTPZ-UHFFFAOYSA-N -1 3 447.560 4.127 1 0 IIAFHM Cc1cc([N-]C(=O)Nc2cccc(-c3ncn(C)c3-c3cc4c(ncnc4N)s3)c2)on1 ZINC000049034218 563136115 /nfs/dbraw/zinc/13/61/15/563136115.db2.gz CTPYFTNPLZWCEW-UHFFFAOYSA-N -1 3 446.496 4.281 1 0 IIAFHM O=S(=O)([N-]C[C@@H](c1ccccc1)N1CCCCCC1)c1ccc(Br)s1 ZINC000058511460 563143761 /nfs/dbraw/zinc/14/37/61/563143761.db2.gz JNXSTHFEQMMEPV-INIZCTEOSA-N -1 3 443.432 4.406 1 0 IIAFHM CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncnc2nc(C)[nH]c21 ZINC000003796948 562938134 /nfs/dbraw/zinc/93/81/34/562938134.db2.gz AADRGVCQNSFPFW-UHFFFAOYSA-N -1 3 439.527 4.315 1 0 IIAFHM CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncnc2nc(C)[nH]c21 ZINC000003796948 562938135 /nfs/dbraw/zinc/93/81/35/562938135.db2.gz AADRGVCQNSFPFW-UHFFFAOYSA-N -1 3 439.527 4.315 1 0 IIAFHM O=[S@@](Cc1cc(OC(C(F)(F)F)C(F)(F)F)ccn1)c1nc2cscc2[n-]1 ZINC000013448715 562987163 /nfs/dbraw/zinc/98/71/63/562987163.db2.gz YURFZYQWZABEKE-HHHXNRCGSA-N -1 3 429.367 4.199 1 0 IIAFHM CCCCn1cc2c(n1)nc([N-]C(=O)Nc1ccc(F)cc1)n1nc(-c3ccco3)nc21 ZINC000013472366 562987958 /nfs/dbraw/zinc/98/79/58/562987958.db2.gz YWIKZGGTUBVHBL-UHFFFAOYSA-N -1 3 434.435 4.317 1 0 IIAFHM O=C(NCc1ccccc1)N1Cc2c([n-]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2 ZINC000013559280 562993864 /nfs/dbraw/zinc/99/38/64/562993864.db2.gz DEEZRURXLJCASJ-XMMPIXPASA-N -1 3 439.471 4.072 1 0 IIAFHM O=C([O-])C1CN(Cc2ccc(-c3noc(-c4ccc(CCC(F)(F)F)cc4)n3)cc2)C1 ZINC000013673902 563000323 /nfs/dbraw/zinc/00/03/23/563000323.db2.gz XYFAADCQOGUWOC-UHFFFAOYSA-N -1 3 431.414 4.415 1 0 IIAFHM CCCCc1nc(Cl)c(CO)n1Cc1ccc(C2=C(c3nnn[n-]3)CCCC2)cc1 ZINC000013725523 563001260 /nfs/dbraw/zinc/00/12/60/563001260.db2.gz HNGCRAXRWVPURO-UHFFFAOYSA-N -1 3 426.952 4.418 1 0 IIAFHM CCCCc1nc(Cl)c(CO)n1Cc1ccc(C2=C(c3nn[n-]n3)CCCC2)cc1 ZINC000013725523 563001262 /nfs/dbraw/zinc/00/12/62/563001262.db2.gz HNGCRAXRWVPURO-UHFFFAOYSA-N -1 3 426.952 4.418 1 0 IIAFHM CCCCc1nn(C(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832673 563011522 /nfs/dbraw/zinc/01/15/22/563011522.db2.gz OAQWPJALNVUNJJ-UHFFFAOYSA-N -1 3 431.544 4.038 1 0 IIAFHM CCCCc1nn(C(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832673 563011523 /nfs/dbraw/zinc/01/15/23/563011523.db2.gz OAQWPJALNVUNJJ-UHFFFAOYSA-N -1 3 431.544 4.038 1 0 IIAFHM CC(C)=CC[C@H](Cc1c([O-])cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O)[C@H](C)CO ZINC000014711668 563014931 /nfs/dbraw/zinc/01/49/31/563014931.db2.gz ZKKGYEOMZNZTOJ-WBPRFABPSA-N -1 3 442.508 4.359 1 0 IIAFHM CCOC(=O)[C@@H]1[N-]c2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc(Cl)c1 ZINC000026657393 563034862 /nfs/dbraw/zinc/03/48/62/563034862.db2.gz QPWGDXHLUSHSIJ-MRXNPFEDSA-N -1 3 449.743 4.152 1 0 IIAFHM CCOC(=O)[C@@H]1[N-]c2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccc(Cl)cc1 ZINC000026663049 563035046 /nfs/dbraw/zinc/03/50/46/563035046.db2.gz NKNKRGFLUYWHHP-MRXNPFEDSA-N -1 3 449.743 4.152 1 0 IIAFHM CCCc1nc(C(F)(F)F)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000028006857 563049477 /nfs/dbraw/zinc/04/94/77/563049477.db2.gz XPMBXUKZORIEPH-UHFFFAOYSA-N -1 3 442.445 4.242 1 0 IIAFHM CCCc1nc(C(F)(F)F)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000028006857 563049478 /nfs/dbraw/zinc/04/94/78/563049478.db2.gz XPMBXUKZORIEPH-UHFFFAOYSA-N -1 3 442.445 4.242 1 0 IIAFHM O=C([N-]c1nc2ccccc2n2c(=O)n(-c3ccc(Cl)cc3)nc12)Nc1ccccc1 ZINC000028638496 563059939 /nfs/dbraw/zinc/05/99/39/563059939.db2.gz GXPKOSAXCWILNW-UHFFFAOYSA-N -1 3 430.855 4.331 1 0 IIAFHM CCCCCn1nc(CCCC)n(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c1=O ZINC000001555159 562923002 /nfs/dbraw/zinc/92/30/02/562923002.db2.gz BXGAVTTWVWGFOA-UHFFFAOYSA-N -1 3 445.571 4.473 1 0 IIAFHM CCCCCn1nc(CCCC)n(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c1=O ZINC000001555159 562923003 /nfs/dbraw/zinc/92/30/03/562923003.db2.gz BXGAVTTWVWGFOA-UHFFFAOYSA-N -1 3 445.571 4.473 1 0 IIAFHM CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncnc2nc[nH]c21 ZINC000003796955 562938115 /nfs/dbraw/zinc/93/81/15/562938115.db2.gz MIRXXMHVNHKOIG-UHFFFAOYSA-N -1 3 425.500 4.007 1 0 IIAFHM CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncnc2nc[nH]c21 ZINC000003796955 562938116 /nfs/dbraw/zinc/93/81/16/562938116.db2.gz MIRXXMHVNHKOIG-UHFFFAOYSA-N -1 3 425.500 4.007 1 0 IIAFHM O=C(CCc1ccccc1)N1Cc2c([n-]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2 ZINC000012360861 562981823 /nfs/dbraw/zinc/98/18/23/562981823.db2.gz XLEJEDIZKJRBMJ-SANMLTNESA-N -1 3 438.483 4.321 1 0 IIAFHM CC(C)=CC[C@@]12Oc3cc(O)ccc3[C@@]1(O)Oc1cc3c(c([O-])c1C2=O)C=CC(C)(C)O3 ZINC000013108868 562984429 /nfs/dbraw/zinc/98/44/29/562984429.db2.gz GPSKVSZZHKDRDQ-LOSJGSFVSA-N -1 3 436.460 4.190 3 0 IIAFHM O=C(NCc1ccccc1)N1Cc2c([n-]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2 ZINC000013559279 562993923 /nfs/dbraw/zinc/99/39/23/562993923.db2.gz DEEZRURXLJCASJ-DEOSSOPVSA-N -1 3 439.471 4.072 1 0 IIAFHM CCCCc1nn([C@H](C)CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832672 563011391 /nfs/dbraw/zinc/01/13/91/563011391.db2.gz HZRZZXFVGPKWLK-QGZVFWFLSA-N -1 3 431.544 4.254 1 0 IIAFHM CCCCc1nn([C@H](C)CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832672 563011393 /nfs/dbraw/zinc/01/13/93/563011393.db2.gz HZRZZXFVGPKWLK-QGZVFWFLSA-N -1 3 431.544 4.254 1 0 IIAFHM CC(C)(COCC(=O)[O-])CN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000026659705 563034950 /nfs/dbraw/zinc/03/49/50/563034950.db2.gz LDGXKKJTTYCWMP-QHCPKHFHSA-N -1 3 430.976 4.174 1 0 IIAFHM CC(C)(C)OC(=O)N[C@]12CC[C@H](CCCC1)[C@@H]2[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000029128451 563075120 /nfs/dbraw/zinc/07/51/20/563075120.db2.gz ALYQLYNHAPURPD-QITLCBANSA-N -1 3 435.011 4.296 1 0 IIAFHM C[C@@H](C(=O)NCC(c1ccccc1)c1ccccc1)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000038349153 563097505 /nfs/dbraw/zinc/09/75/05/563097505.db2.gz WATBTFKUISZCGK-QGZVFWFLSA-N -1 3 440.540 4.249 1 0 IIAFHM CCOc1ccc2[nH]c(-c3cccc(OC)c3)c(C3=C(Br)C(=O)[N-]C3=O)c2c1 ZINC000040403585 563101102 /nfs/dbraw/zinc/10/11/02/563101102.db2.gz OWSPZJQCZMFZDM-UHFFFAOYSA-N -1 3 441.281 4.005 1 0 IIAFHM COc1ccc(/C=C(/[C@@H]([N-]S(=O)(=O)c2ccc(C)cc2)c2ccccc2)[N+](=O)[O-])cc1 ZINC000084670632 563175239 /nfs/dbraw/zinc/17/52/39/563175239.db2.gz HOBARODXGCPIQP-AEUZFIIDSA-N -1 3 438.505 4.341 1 0 IIAFHM O=C([O-])c1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc(Cl)c4)[C@H]3C2=O)cc1 ZINC000084671687 563175383 /nfs/dbraw/zinc/17/53/83/563175383.db2.gz INVLDSPBXHKBRN-HKBOAZHASA-N -1 3 448.862 4.089 1 0 IIAFHM COc1ccccc1[C@@H]1c2c([n-]nc2C(C)(C)CO)C(=O)N1c1nc2ccccc2s1 ZINC000096177147 563196345 /nfs/dbraw/zinc/19/63/45/563196345.db2.gz HDEXQVWSOCKBNV-LJQANCHMSA-N -1 3 434.521 4.048 1 0 IIAFHM COc1ccccc1[C@@H]1c2c(n[n-]c2C(C)(C)CO)C(=O)N1c1nc2ccccc2s1 ZINC000096177147 563196346 /nfs/dbraw/zinc/19/63/46/563196346.db2.gz HDEXQVWSOCKBNV-LJQANCHMSA-N -1 3 434.521 4.048 1 0 IIAFHM O=C(C=Cc1ccccc1)N1Cc2c([n-]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2 ZINC000013559272 562993877 /nfs/dbraw/zinc/99/38/77/562993877.db2.gz XPIKKLVXXAZVGN-UWURSXPMSA-N -1 3 436.467 4.402 1 0 IIAFHM CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncccc1NC(=O)NC ZINC000013832868 563011585 /nfs/dbraw/zinc/01/15/85/563011585.db2.gz SCHBFFKDUKJEIR-UHFFFAOYSA-N -1 3 442.527 4.097 1 0 IIAFHM CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncccc1NC(=O)NC ZINC000013832868 563011586 /nfs/dbraw/zinc/01/15/86/563011586.db2.gz SCHBFFKDUKJEIR-UHFFFAOYSA-N -1 3 442.527 4.097 1 0 IIAFHM Cn1cnc(NCCc2ccc3c(c2)OCO3)c1-c1nnc([N-]c2ccc(Cl)cc2)o1 ZINC000028571879 563059402 /nfs/dbraw/zinc/05/94/02/563059402.db2.gz IKGJNEBAOUMBHM-UHFFFAOYSA-N -1 3 438.875 4.250 1 0 IIAFHM CCOC(=O)/C=C1\CC(C)(C)CC(=O)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000029464209 563080280 /nfs/dbraw/zinc/08/02/80/563080280.db2.gz CGVJXFIUZVKUIC-CPNJWEJPSA-N -1 3 445.523 4.129 1 0 IIAFHM CCOC(=O)/C=C1\CC(C)(C)CC(=O)N1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000029464209 563080282 /nfs/dbraw/zinc/08/02/82/563080282.db2.gz CGVJXFIUZVKUIC-CPNJWEJPSA-N -1 3 445.523 4.129 1 0 IIAFHM COc1c(-c2ccc3c(c2)CCNC3)c(F)cc2c(=O)c3c([O-])nsc3n(C3CC3)c21 ZINC000035090199 563089333 /nfs/dbraw/zinc/08/93/33/563089333.db2.gz LYOJRODQNKBRCL-UHFFFAOYSA-N -1 3 437.496 4.112 1 0 IIAFHM CCCCc1nc(C(=O)c2ccc(-c3ccccc3-c3nnn[n-]3)cc2)n(CCCC)n1 ZINC000040791313 563106846 /nfs/dbraw/zinc/10/68/46/563106846.db2.gz GUJMUDHMYOMRDN-UHFFFAOYSA-N -1 3 429.528 4.499 1 0 IIAFHM CCCCc1nc(C(=O)c2ccc(-c3ccccc3-c3nn[n-]n3)cc2)n(CCCC)n1 ZINC000040791313 563106847 /nfs/dbraw/zinc/10/68/47/563106847.db2.gz GUJMUDHMYOMRDN-UHFFFAOYSA-N -1 3 429.528 4.499 1 0 IIAFHM CCCCn1cc2c(n1)nc([N-]C(=O)Nc1cccc(OC)c1)n1nc(-c3ccco3)nc21 ZINC000013472369 562987986 /nfs/dbraw/zinc/98/79/86/562987986.db2.gz WWOJSFIUZDNCOE-UHFFFAOYSA-N -1 3 446.471 4.187 1 0 IIAFHM CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncccc1C(=O)OC ZINC000013832846 563011624 /nfs/dbraw/zinc/01/16/24/563011624.db2.gz MFOHNTBVNXUHOA-UHFFFAOYSA-N -1 3 428.496 4.132 1 0 IIAFHM CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncccc1C(=O)OC ZINC000013832846 563011626 /nfs/dbraw/zinc/01/16/26/563011626.db2.gz MFOHNTBVNXUHOA-UHFFFAOYSA-N -1 3 428.496 4.132 1 0 IIAFHM Cc1cccc(Cl)c1NC(=O)c1cnc([N-]c2cc(N3CCOCC3)nc(C)n2)s1 ZINC000014952212 563015705 /nfs/dbraw/zinc/01/57/05/563015705.db2.gz JXKNOTHMBHBSTI-UHFFFAOYSA-N -1 3 444.948 4.036 1 0 IIAFHM O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2[O-])c1SC[C@@H](O)CO ZINC000028362889 563053551 /nfs/dbraw/zinc/05/35/51/563053551.db2.gz YUVZCMYPWWPUEK-NSHDSACASA-N -1 3 445.846 4.018 1 0 IIAFHM CCCCCn1c(=O)c2cccnc2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000029051396 563073048 /nfs/dbraw/zinc/07/30/48/563073048.db2.gz LGLZPVSJGCVURZ-UHFFFAOYSA-N -1 3 439.523 4.284 1 0 IIAFHM CCCCCn1c(=O)c2cccnc2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000029051396 563073049 /nfs/dbraw/zinc/07/30/49/563073049.db2.gz LGLZPVSJGCVURZ-UHFFFAOYSA-N -1 3 439.523 4.284 1 0 IIAFHM CCc1cccc2c1[nH]c(-c1ccc(OC)cc1)c2C1=C(Br)C(=O)[N-]C1=O ZINC000040918556 563111839 /nfs/dbraw/zinc/11/18/39/563111839.db2.gz DJJXXZWQYAVBER-UHFFFAOYSA-N -1 3 425.282 4.168 1 0 IIAFHM CCC(CC)[C@H]([N-]S(=O)(=O)c1ccc(Cl)s1)c1ncnn1Cc1ccccc1 ZINC000045286153 563128256 /nfs/dbraw/zinc/12/82/56/563128256.db2.gz ROQPSDYPKJRIDL-SFHVURJKSA-N -1 3 439.006 4.497 1 0 IIAFHM Cc1cc(CN2CC[C@H](C(=O)Nc3ccc(Cl)cc3Cl)C2)ccc1OCC(=O)[O-] ZINC000066251986 563160107 /nfs/dbraw/zinc/16/01/07/563160107.db2.gz NQYTVFWRKWTMJR-HNNXBMFYSA-N -1 3 437.323 4.226 1 0 IIAFHM O=C([O-])c1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4)[C@@H]3C2=O)cc1 ZINC000084671688 563175388 /nfs/dbraw/zinc/17/53/88/563175388.db2.gz OZXKQYZJZZAGQB-PCCBWWKXSA-N -1 3 448.862 4.089 1 0 IIAFHM CC(C)(C)[C@@H]1NC(=O)[C@@H](CN([O-])C=O)CCCCCCCCCCCCCCNC1=O ZINC000013583410 562994826 /nfs/dbraw/zinc/99/48/26/562994826.db2.gz RANUWAUPDVMUKD-NHCUHLMSSA-N -1 3 439.641 4.182 1 0 IIAFHM CCCc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn[n-]3)cc1)C(=O)CC2 ZINC000013734620 563002109 /nfs/dbraw/zinc/00/21/09/563002109.db2.gz HQFLNKUQWCVZMA-UHFFFAOYSA-N -1 3 439.523 4.064 1 0 IIAFHM CCCc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nn[n-]n3)cc1)C(=O)CC2 ZINC000013734620 563002111 /nfs/dbraw/zinc/00/21/11/563002111.db2.gz HQFLNKUQWCVZMA-UHFFFAOYSA-N -1 3 439.523 4.064 1 0 IIAFHM CCCc1c(COc2ccc(C(=O)CCCCc3nnn[n-]3)cc2)ccc(C(C)=O)c1O ZINC000013824169 563010353 /nfs/dbraw/zinc/01/03/53/563010353.db2.gz IWTMPOSMMLDZJH-UHFFFAOYSA-N -1 3 436.512 4.235 1 0 IIAFHM CCCc1c(COc2ccc(C(=O)CCCCc3nn[n-]n3)cc2)ccc(C(C)=O)c1O ZINC000013824169 563010355 /nfs/dbraw/zinc/01/03/55/563010355.db2.gz IWTMPOSMMLDZJH-UHFFFAOYSA-N -1 3 436.512 4.235 1 0 IIAFHM C/C(=C\CC1OC(=O)C=C1C)CC[C@H]1[C@](C)(O)C[C@H](O)[C@H]2[C@](C)(C(=O)[O-])CCC[C@]12C ZINC000040973309 563115036 /nfs/dbraw/zinc/11/50/36/563115036.db2.gz NKTJDMMVKWZHED-LYPWHNNASA-N -1 3 434.573 4.004 1 0 IIAFHM CS(=O)(=O)c1ccc(-c2c(=O)[n-]c(Cc3ccccc3)nc2-c2ccc(F)cc2)cc1 ZINC000043121586 563118939 /nfs/dbraw/zinc/11/89/39/563118939.db2.gz ZJEVWDLUQJOWLA-UHFFFAOYSA-N -1 3 434.492 4.237 1 0 IIAFHM CCCCc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1 ZINC000049032834 563135828 /nfs/dbraw/zinc/13/58/28/563135828.db2.gz QCDCMDPVHPUROA-UHFFFAOYSA-N -1 3 438.597 4.154 1 0 IIAFHM COc1ccccc1[C@@H]1c2c([n-]nc2C(C)(C)CO)C(=O)N1c1ccc(-c2ccoc2)cn1 ZINC000096177257 563196414 /nfs/dbraw/zinc/19/64/14/563196414.db2.gz IALCMYQRORYJCE-JOCHJYFZSA-N -1 3 444.491 4.093 1 0 IIAFHM COc1ccccc1[C@@H]1c2c(n[n-]c2C(C)(C)CO)C(=O)N1c1ccc(-c2ccoc2)cn1 ZINC000096177257 563196415 /nfs/dbraw/zinc/19/64/15/563196415.db2.gz IALCMYQRORYJCE-JOCHJYFZSA-N -1 3 444.491 4.093 1 0 IIAFHM CC(C)=CC[C@]12Oc3c4c(cc([O-])c3C(=O)[C@@]1(O)Oc1cc(O)ccc12)OC(C)(C)C=C4 ZINC000014690604 291379290 /nfs/dbraw/zinc/37/92/90/291379290.db2.gz DBROKYAXMOREQD-JWQCQUIFSA-N -1 3 436.460 4.190 1 0 biogenic,in-vitro IIAFHM c1ccc(CCCCOc2ccc(-c3nnn(CCCCCCc4nnn[n-]4)n3)cc2)cc1 ZINC000013452701 562987517 /nfs/dbraw/zinc/98/75/17/562987517.db2.gz QUTCZSJUGJZRQB-UHFFFAOYSA-N -1 3 446.559 4.058 1 0 IIAFHM c1ccc(CCCCOc2ccc(-c3nnn(CCCCCCc4nn[n-]n4)n3)cc2)cc1 ZINC000013452701 562987518 /nfs/dbraw/zinc/98/75/18/562987518.db2.gz QUTCZSJUGJZRQB-UHFFFAOYSA-N -1 3 446.559 4.058 1 0 IIAFHM C[C@H](NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000014973349 563016591 /nfs/dbraw/zinc/01/65/91/563016591.db2.gz DEJBDWNJCXYNAW-AWEZNQCLSA-N -1 3 437.606 4.220 1 0 in-vitro IIAFHM COc1cc(-c2nnn[n-]2)ccc1Cn1ccc2ccc(NC(=O)CC3CCCC3)cc21 ZINC000026485112 563032315 /nfs/dbraw/zinc/03/23/15/563032315.db2.gz IUOXHIPVXRDLDR-UHFFFAOYSA-N -1 3 430.512 4.397 1 0 IIAFHM COc1cc(-c2nn[n-]n2)ccc1Cn1ccc2ccc(NC(=O)CC3CCCC3)cc21 ZINC000026485112 563032316 /nfs/dbraw/zinc/03/23/16/563032316.db2.gz IUOXHIPVXRDLDR-UHFFFAOYSA-N -1 3 430.512 4.397 1 0 IIAFHM CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncnc2oc(C)nc21 ZINC000029479035 563081013 /nfs/dbraw/zinc/08/10/13/563081013.db2.gz LCCPOUOUVCYKFC-UHFFFAOYSA-N -1 3 426.484 4.190 1 0 IIAFHM CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncnc2oc(C)nc21 ZINC000029479035 563081015 /nfs/dbraw/zinc/08/10/15/563081015.db2.gz LCCPOUOUVCYKFC-UHFFFAOYSA-N -1 3 426.484 4.190 1 0 IIAFHM CCCCc1nc([C@H](O)c2ccc(-c3ccccc3-c3nnn[n-]3)cc2)n(CCCC)n1 ZINC000036222099 563092146 /nfs/dbraw/zinc/09/21/46/563092146.db2.gz NOVUMUDDZMIRDN-JOCHJYFZSA-N -1 3 431.544 4.350 1 0 IIAFHM CCCCc1nc([C@H](O)c2ccc(-c3ccccc3-c3nn[n-]n3)cc2)n(CCCC)n1 ZINC000036222099 563092147 /nfs/dbraw/zinc/09/21/47/563092147.db2.gz NOVUMUDDZMIRDN-JOCHJYFZSA-N -1 3 431.544 4.350 1 0 IIAFHM O=C([O-])c1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4Cl)[C@@H]3C2=O)cc1 ZINC000095582676 563188002 /nfs/dbraw/zinc/18/80/02/563188002.db2.gz FWEQFXQLNOGMMH-PWRODBHTSA-N -1 3 448.862 4.089 1 0 IIAFHM CC1(C)SC(=S)N(Cc2ccc3c(c2)OCO3)[C@H]1N([O-])C(=O)NC1CCCCC1 ZINC000008666122 562960456 /nfs/dbraw/zinc/96/04/56/562960456.db2.gz OLZNOLMCUCLSGY-KRWDZBQOSA-N -1 3 437.587 4.087 3 0 IIAFHM CC(C)=CC[C@@]12Oc3cc(O)ccc3[C@]1(O)Oc1cc3c(c([O-])c1C2=O)C=CC(C)(C)O3 ZINC000013108871 562984455 /nfs/dbraw/zinc/98/44/55/562984455.db2.gz GPSKVSZZHKDRDQ-DQEYMECFSA-N -1 3 436.460 4.190 3 0 IIAFHM Cn1cc2c(n1)nc([N-]C(=O)Nc1ccc(Cl)c(Cl)c1)n1nc(-c3ccco3)nc21 ZINC000013472322 562987942 /nfs/dbraw/zinc/98/79/42/562987942.db2.gz WRFYJOIKSSTMGJ-UHFFFAOYSA-N -1 3 443.254 4.222 1 0 IIAFHM O=C1[N-]C(=O)c2c1c1c3cc(O)ccc3n(CCCn3ccnc3)c1cc2-c1ccccc1 ZINC000042887438 563115922 /nfs/dbraw/zinc/11/59/22/563115922.db2.gz KSTJZQFBPSHFQK-UHFFFAOYSA-N -1 3 436.471 4.338 1 0 IIAFHM CCc1cc(OCc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c(C(=O)OC)c(C)n1 ZINC000000599875 562918649 /nfs/dbraw/zinc/91/86/49/562918649.db2.gz OFWJFZFMDUHKNG-UHFFFAOYSA-N -1 3 429.480 4.165 1 0 IIAFHM CCc1cc(OCc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c(C(=O)OC)c(C)n1 ZINC000000599875 562918651 /nfs/dbraw/zinc/91/86/51/562918651.db2.gz OFWJFZFMDUHKNG-UHFFFAOYSA-N -1 3 429.480 4.165 1 0 IIAFHM CCCCc1nn(CCCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001536106 562922526 /nfs/dbraw/zinc/92/25/26/562922526.db2.gz STODEQQYGGTXOS-UHFFFAOYSA-N -1 3 431.544 4.083 1 0 investigational IIAFHM CCCCc1nn(CCCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001536106 562922527 /nfs/dbraw/zinc/92/25/27/562922527.db2.gz STODEQQYGGTXOS-UHFFFAOYSA-N -1 3 431.544 4.083 1 0 investigational IIAFHM CCCCc1nn2c(C)c(C)nc2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013825699 563010497 /nfs/dbraw/zinc/01/04/97/563010497.db2.gz IKPIQIRENDIBSZ-UHFFFAOYSA-N -1 3 426.528 4.386 1 0 IIAFHM CCCCc1nn2c(C)c(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013825699 563010499 /nfs/dbraw/zinc/01/04/99/563010499.db2.gz IKPIQIRENDIBSZ-UHFFFAOYSA-N -1 3 426.528 4.386 1 0 IIAFHM CCNC(=O)c1noc(-c2cc(Cl)c([O-])cc2[O-])c1-c1ccc(C[NH+]2CCCC2)cc1 ZINC000014974875 563016797 /nfs/dbraw/zinc/01/67/97/563016797.db2.gz UDDPLCHZKDHZOM-UHFFFAOYSA-N -1 3 441.915 4.419 1 0 IIAFHM CN1CC=C(c2c(=O)cc([O-])c3c(O)cc(-c4ccccc4Br)oc2-3)CC1 ZINC000025990296 563028074 /nfs/dbraw/zinc/02/80/74/563028074.db2.gz PSTGYBOOBIPBAU-UHFFFAOYSA-N -1 3 428.282 4.353 1 0 IIAFHM CCCC[C@H](CC)C(=O)Nc1ccc2cnn(Cc3ccc(-c4nnn[n-]4)cc3OC)c2c1 ZINC000026484461 563032304 /nfs/dbraw/zinc/03/23/04/563032304.db2.gz ICXZQEBOVRHGRL-INIZCTEOSA-N -1 3 447.543 4.428 1 0 IIAFHM CCCC[C@H](CC)C(=O)Nc1ccc2cnn(Cc3ccc(-c4nn[n-]n4)cc3OC)c2c1 ZINC000026484461 563032305 /nfs/dbraw/zinc/03/23/05/563032305.db2.gz ICXZQEBOVRHGRL-INIZCTEOSA-N -1 3 447.543 4.428 1 0 IIAFHM CC(C)(COCC(=O)[O-])CN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000026659710 563035031 /nfs/dbraw/zinc/03/50/31/563035031.db2.gz LDGXKKJTTYCWMP-HSZRJFAPSA-N -1 3 430.976 4.174 1 0 IIAFHM COc1ccc(-c2ccc(OCCN(C)CC(=O)[O-])c(C(=O)c3cccs3)c2)cc1 ZINC000028958297 563070541 /nfs/dbraw/zinc/07/05/41/563070541.db2.gz XZTFQXSORDIFQW-UHFFFAOYSA-N -1 3 425.506 4.050 1 0 IIAFHM CCCCn1c(=O)c2ccc(C)nc2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000029051312 563073051 /nfs/dbraw/zinc/07/30/51/563073051.db2.gz GCRHVXYVQWLSJN-UHFFFAOYSA-N -1 3 439.523 4.202 1 0 IIAFHM CCCCn1c(=O)c2ccc(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000029051312 563073052 /nfs/dbraw/zinc/07/30/52/563073052.db2.gz GCRHVXYVQWLSJN-UHFFFAOYSA-N -1 3 439.523 4.202 1 0 IIAFHM CCCCn1c2nc(C)ccc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000029050813 563073107 /nfs/dbraw/zinc/07/31/07/563073107.db2.gz KTPNSHNJZAUHMY-UHFFFAOYSA-N -1 3 439.523 4.202 1 0 IIAFHM CCCCn1c2nc(C)ccc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000029050813 563073109 /nfs/dbraw/zinc/07/31/09/563073109.db2.gz KTPNSHNJZAUHMY-UHFFFAOYSA-N -1 3 439.523 4.202 1 0 IIAFHM CCCC[C@H](O)c1nc2c(cccc2C(F)(F)F)c([O-])c1C(=O)Nc1nccs1 ZINC000029237724 563077124 /nfs/dbraw/zinc/07/71/24/563077124.db2.gz FHPYLSZYMZRHHX-LBPRGKRZSA-N -1 3 425.432 4.479 1 0 IIAFHM CC[C@]1(C)CC(=O)N(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)/C(=C/C(=O)OC)C1 ZINC000029478742 563080910 /nfs/dbraw/zinc/08/09/10/563080910.db2.gz LDINQYNJLOATHW-JFJNVINNSA-N -1 3 445.523 4.129 1 0 IIAFHM CC[C@]1(C)CC(=O)N(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)/C(=C/C(=O)OC)C1 ZINC000029478742 563080911 /nfs/dbraw/zinc/08/09/11/563080911.db2.gz LDINQYNJLOATHW-JFJNVINNSA-N -1 3 445.523 4.129 1 0 IIAFHM CCCCc1nc([C@@H](O)c2ccc(-c3ccccc3-c3nnn[n-]3)cc2)n(CCCC)n1 ZINC000036222101 563092186 /nfs/dbraw/zinc/09/21/86/563092186.db2.gz NOVUMUDDZMIRDN-QFIPXVFZSA-N -1 3 431.544 4.350 1 0 IIAFHM CCCCc1nc([C@@H](O)c2ccc(-c3ccccc3-c3nn[n-]n3)cc2)n(CCCC)n1 ZINC000036222101 563092188 /nfs/dbraw/zinc/09/21/88/563092188.db2.gz NOVUMUDDZMIRDN-QFIPXVFZSA-N -1 3 431.544 4.350 1 0 IIAFHM CCc1ccc2[nH]c(-c3ccc(OC)cc3)c(C3=C(Br)C(=O)[N-]C3=O)c2c1 ZINC000040403632 563101125 /nfs/dbraw/zinc/10/11/25/563101125.db2.gz HJCBGSWIGIHZLE-UHFFFAOYSA-N -1 3 425.282 4.168 1 0 IIAFHM CNc1nccc(-c2ccc(S(=O)(=O)[N-]CCc3ccc(Cl)cc3Cl)s2)n1 ZINC000040762427 563106340 /nfs/dbraw/zinc/10/63/40/563106340.db2.gz ZMPQDHMDRQYSKY-UHFFFAOYSA-N -1 3 443.381 4.075 1 0 IIAFHM CCOC(=O)c1sc2[n-]c(CCSc3nc4cc(Cl)ccc4[nH]3)nc(=O)c2c1C ZINC000066262188 563160755 /nfs/dbraw/zinc/16/07/55/563160755.db2.gz REUMZRJEEHPMJF-UHFFFAOYSA-N -1 3 448.957 4.334 1 0 IIAFHM CC1(C)SC(=S)N(Cc2ccc3c(c2)OCO3)[C@@H]1N([O-])C(=O)NC1CCCCC1 ZINC000008666123 562960423 /nfs/dbraw/zinc/96/04/23/562960423.db2.gz OLZNOLMCUCLSGY-QGZVFWFLSA-N -1 3 437.587 4.087 3 0 IIAFHM CCOC(=O)[C@H]1[N-]c2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccc(Cl)cc1 ZINC000026663054 563035075 /nfs/dbraw/zinc/03/50/75/563035075.db2.gz NKNKRGFLUYWHHP-INIZCTEOSA-N -1 3 449.743 4.152 1 0 IIAFHM CC(C)Oc1ccc(-c2noc(-c3ccc(CN4CC(C(=O)[O-])C4)cc3)n2)cc1Cl ZINC000043196708 563119255 /nfs/dbraw/zinc/11/92/55/563119255.db2.gz PPVSBMMMLQOZTI-UHFFFAOYSA-N -1 3 427.888 4.361 1 0 IIAFHM COC(=O)n1[n-]c(=O)c(-c2cc(OC)c(OC)c(OC)c2)c1-c1ccc2ccccc2c1 ZINC000049072456 563137906 /nfs/dbraw/zinc/13/79/06/563137906.db2.gz WGPYTFDGSOTFSS-UHFFFAOYSA-N -1 3 434.448 4.304 1 0 IIAFHM COc1cccc(CN(C)C(=O)c2cc3c(cc2[O-])n[nH]c3Cc2ccccc2)c1OC ZINC000084713446 563177794 /nfs/dbraw/zinc/17/77/94/563177794.db2.gz JSCREBVYSIQJTI-UHFFFAOYSA-N -1 3 431.492 4.149 1 0 IIAFHM COc1cccc(CN(C)C(=O)c2cc3c(Cc4ccccc4)[nH][n-]c-3cc2=O)c1OC ZINC000084713446 563177795 /nfs/dbraw/zinc/17/77/95/563177795.db2.gz JSCREBVYSIQJTI-UHFFFAOYSA-N -1 3 431.492 4.149 1 0 IIAFHM COc1cc(OC)c(C23CC4CC(CC(C4)C2)C3)cc1C(=O)OCc1cc(=O)c([O-])co1 ZINC000084758452 563179706 /nfs/dbraw/zinc/17/97/06/563179706.db2.gz MRXMRXDTGOBVPL-UHFFFAOYSA-N -1 3 440.492 4.187 1 0 IIAFHM CCCn1cc(-c2ccc(CN3c4ccccc4[C@@]([O-])(C(F)(F)F)C3=O)c(F)c2)cn1 ZINC000095593671 563190772 /nfs/dbraw/zinc/19/07/72/563190772.db2.gz OGVDZOAAOLIXTQ-NRFANRHFSA-N -1 3 433.405 4.396 1 0 IIAFHM CCCCc1nn(CC(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832674 563011515 /nfs/dbraw/zinc/01/15/15/563011515.db2.gz XWUOBJXGWLLBPU-UHFFFAOYSA-N -1 3 445.571 4.329 1 0 IIAFHM CCCCc1nn(CC(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832674 563011516 /nfs/dbraw/zinc/01/15/16/563011516.db2.gz XWUOBJXGWLLBPU-UHFFFAOYSA-N -1 3 445.571 4.329 1 0 IIAFHM CC(C)CCn1c(=O)c2cccnc2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000029051528 563073134 /nfs/dbraw/zinc/07/31/34/563073134.db2.gz LSBPDXVQAPQQIU-UHFFFAOYSA-N -1 3 439.523 4.140 1 0 IIAFHM CC(C)CCn1c(=O)c2cccnc2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000029051528 563073135 /nfs/dbraw/zinc/07/31/35/563073135.db2.gz LSBPDXVQAPQQIU-UHFFFAOYSA-N -1 3 439.523 4.140 1 0 IIAFHM C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000034479237 563086266 /nfs/dbraw/zinc/08/62/66/563086266.db2.gz KOENTJDEVKCAQH-MRXNPFEDSA-N -1 3 426.513 4.207 1 0 IIAFHM CCS(=O)(=O)CCC12CCC(c3nnc(-c4ccc([O-])cc4Cl)n3C)(CC1)CC2 ZINC000038359947 563097581 /nfs/dbraw/zinc/09/75/81/563097581.db2.gz DKVFLOAIDJATMS-UHFFFAOYSA-N -1 3 437.993 4.258 1 0 IIAFHM CC(=O)Cc1cc([O-])cc2oc(C[C@]3(C)Cc4nc(C)cc5cc(O)cc(c54)O3)cc(=O)c12 ZINC000049018974 563135492 /nfs/dbraw/zinc/13/54/92/563135492.db2.gz HZJJDGVISZWXLO-AREMUKBSSA-N -1 3 445.471 4.129 1 0 IIAFHM COc1ccc(C2=NN(C(=O)c3cc(OC)ccc3[O-])[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000095574282 563185256 /nfs/dbraw/zinc/18/52/56/563185256.db2.gz KCYUOUPQBWMYHO-HSZRJFAPSA-N -1 3 432.476 4.410 1 0 IIAFHM