smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1cc(Cl)ccc1[O-] ZINC000002589466 557358938 /nfs/dbraw/zinc/35/89/38/557358938.db2.gz BGMVPBWKDQJNMF-XNTDXEJSSA-N -1 3 422.915 4.259 50 10 HICAHM O=C1N=C(N2CCN(c3cccc4ccccc43)CC2)S/C1=C/c1ccccc1[O-] ZINC000013536490 558537274 /nfs/dbraw/zinc/53/72/74/558537274.db2.gz UGMLYOJOWWHJOP-CJLVFECKSA-N -1 3 415.518 4.338 50 10 HICAHM CCOc1cc(/C=C2\SC(=S)N(Cc3cccnc3)C2=O)cc(Cl)c1[O-] ZINC000015010843 558700290 /nfs/dbraw/zinc/70/02/90/558700290.db2.gz CPKMRBBAYWRFRP-NVNXTCNLSA-N -1 3 406.916 4.241 50 10 HICAHM COC(=O)c1ccccc1SCC(=O)NCc1cc(Cl)c2ccccc2c1[O-] ZINC000015108538 558723488 /nfs/dbraw/zinc/72/34/88/558723488.db2.gz ZOEQAQQKJFDJDH-UHFFFAOYSA-N -1 3 415.898 4.394 50 10 HICAHM COc1ccc(CC(=O)c2ccc([O-])c(C[NH+]3C[C@@H](C)C[C@H](C)C3)c2[O-])cc1OC ZINC000023135374 559018594 /nfs/dbraw/zinc/01/85/94/559018594.db2.gz VKKBENYDLULSKQ-HOTGVXAUSA-N -1 3 413.514 4.018 50 10 HICAHM CN1CCN(Cc2c3c(C(=O)c4ccc5ccccc5c4)coc3ccc2[O-])CC1 ZINC000604419345 568493201 /nfs/dbraw/zinc/49/32/01/568493201.db2.gz CMFXYEDFVGJPPI-UHFFFAOYSA-N -1 3 400.478 4.270 50 10 HICAHM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccncc1 ZINC000033431527 568514627 /nfs/dbraw/zinc/51/46/27/568514627.db2.gz RCHXNCJKGLEYDJ-UYRXBGFRSA-N -1 3 402.479 4.161 50 10 HICAHM O=c1cc(CN(Cc2ccccc2)C[C@H](O)c2cccs2)c2cc(O)c([O-])cc2o1 ZINC000095466763 568624420 /nfs/dbraw/zinc/62/44/20/568624420.db2.gz JARCLXHEVKXKEJ-FQEVSTJZSA-N -1 3 423.490 4.002 50 10 HICAHM Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2O)c(C)c1 ZINC000230033931 568803195 /nfs/dbraw/zinc/80/31/95/568803195.db2.gz BLQLYXPJSHXHPC-YTFSRNRJSA-N -1 3 414.461 4.060 50 10 HICAHM COc1ccccc1C(=O)[N-]N1C(=O)/C(=C\C(C)=C\c2ccccc2)SC1=S ZINC000006303352 569038639 /nfs/dbraw/zinc/03/86/39/569038639.db2.gz RHKWWHLXAQVPSQ-FBRLRESOSA-N -1 3 410.520 4.188 50 10 HICAHM Cc1ccc(OCc2nnc3n2N=C(c2cc(Cl)ccc2[O-])CS3)cc1C ZINC000019928019 569357513 /nfs/dbraw/zinc/35/75/13/569357513.db2.gz WEZVZZPVWWRCOZ-UHFFFAOYSA-N -1 3 400.891 4.191 50 10 HICAHM [O-]c1ccc(Br)cc1CNc1ccc(I)cc1 ZINC000044836214 526343088 /nfs/dbraw/zinc/34/30/88/526343088.db2.gz KDGKHUSRWLBVDO-UHFFFAOYSA-N -1 3 404.045 4.371 50 10 HICAHM Cc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccccc3[O-])C2=O)cc1 ZINC000001183459 557232350 /nfs/dbraw/zinc/23/23/50/557232350.db2.gz GSTIXKXFAWRURK-QGOAFFKASA-N -1 3 412.536 4.321 50 10 HICAHM CN1CCN(Cc2ccc3c(ccc4c(-c5ccccc5)cc(=O)oc43)c2[O-])CC1 ZINC000019800784 558285575 /nfs/dbraw/zinc/28/55/75/558285575.db2.gz PHOSCVZBXOBPAF-UHFFFAOYSA-N -1 3 400.478 4.066 50 10 HICAHM COC(=O)c1ccc(Oc2coc3c(ccc([O-])c3CN3CCC[C@H](C)C3)c2=O)cc1 ZINC000020437799 558363200 /nfs/dbraw/zinc/36/32/00/558363200.db2.gz YLDNFHXYLOOKQP-HNNXBMFYSA-N -1 3 423.465 4.309 50 10 HICAHM O=C(Cc1ccccc1)Nc1ccnn1C1CCN(Cc2cc(Cl)ccc2[O-])CC1 ZINC000012594115 558436866 /nfs/dbraw/zinc/43/68/66/558436866.db2.gz ZXDWZVWVDAQQTK-UHFFFAOYSA-N -1 3 424.932 4.260 50 10 HICAHM [O-]c1ccc(Br)cc1CN1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000004980669 558781242 /nfs/dbraw/zinc/78/12/42/558781242.db2.gz MWZAEYNARAMNKQ-UHFFFAOYSA-N -1 3 415.253 4.496 50 10 HICAHM COc1cc(Br)cc(CN2CCN(c3cccc(C)c3C)CC2)c1[O-] ZINC000055292190 558878712 /nfs/dbraw/zinc/87/87/12/558878712.db2.gz OFEVEIUHJHAXKB-UHFFFAOYSA-N -1 3 405.336 4.102 50 10 HICAHM CCN1CCN(Cc2c([O-])ccc3c(C)c(-c4ccc(Cl)cc4)c(=O)oc32)CC1 ZINC000020605111 568636291 /nfs/dbraw/zinc/63/62/91/568636291.db2.gz SNLNXRWFKVKCEJ-UHFFFAOYSA-N -1 3 412.917 4.265 50 10 HICAHM O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1cc(Cl)ccc1[O-] ZINC000001798919 568835853 /nfs/dbraw/zinc/83/58/53/568835853.db2.gz XNTFLBNEFKZANV-ZROIWOOFSA-N -1 3 424.956 4.337 50 10 HICAHM CCOCc1cc(CN2CCN(c3cccc(Cl)c3)CC2)c([O-])c2ncccc12 ZINC000058085642 568883869 /nfs/dbraw/zinc/88/38/69/568883869.db2.gz RCWQGUWRZNLNNX-UHFFFAOYSA-N -1 3 411.933 4.453 50 10 HICAHM CCCCc1cc(=O)oc2c1ccc([O-])c2CN1CCc2cc(OC)c(OC)cc2C1 ZINC000085879460 569009803 /nfs/dbraw/zinc/00/98/03/569009803.db2.gz FCORHIQRAZOCJR-UHFFFAOYSA-N -1 3 423.509 4.417 50 10 HICAHM CCOC(=O)N1CCC2(CC1)N=C(c1ccc(C)c(C)c1)C[C@@H](c1ccccc1[O-])N2 ZINC000065297934 569219247 /nfs/dbraw/zinc/21/92/47/569219247.db2.gz FKEYOYRVIWAEMN-QFIPXVFZSA-N -1 3 421.541 4.481 50 10 HICAHM CCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc(Br)c1[O-] ZINC000013914952 569258209 /nfs/dbraw/zinc/25/82/09/569258209.db2.gz QDYJOMLAQFVTMS-DHDCSXOGSA-N -1 3 401.260 4.360 50 10 HICAHM O=C(COc1ccccc1)N[C@@H](c1ccco1)c1cc(Cl)c2cccnc2c1[O-] ZINC000002921421 845009521 /nfs/dbraw/zinc/00/95/21/845009521.db2.gz LRBZWXYIDAWDGK-HXUWFJFHSA-N -1 3 408.841 4.471 50 10 HICAHM COc1cc(/C=C2/C(=O)N(c3cccc(C)c3)N=C2C)cc(Br)c1[O-] ZINC000000997892 557138816 /nfs/dbraw/zinc/13/88/16/557138816.db2.gz DTXYXMSRVHYLJL-OVCLIPMQSA-N -1 3 401.260 4.278 50 10 HICAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(Cl)c2)S1 ZINC000001146586 557208223 /nfs/dbraw/zinc/20/82/23/557208223.db2.gz CUNRJVWTHQERGK-MFOYZWKCSA-N -1 3 404.850 4.165 50 10 HICAHM CC(=O)N1CCC(C(=O)N[C@H](c2ccccc2)c2c([O-])ccc3ccccc32)CC1 ZINC000010909865 558558510 /nfs/dbraw/zinc/55/85/10/558558510.db2.gz UFSHJMBZGRAXRI-XMMPIXPASA-N -1 3 402.494 4.010 50 10 HICAHM O=C(c1ccco1)N1CCN(Cc2cc(-c3nc4ccccc4s3)ccc2[O-])CC1 ZINC000015068140 558710602 /nfs/dbraw/zinc/71/06/02/558710602.db2.gz AQDDJBRVYCPQPD-UHFFFAOYSA-N -1 3 419.506 4.220 50 10 HICAHM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(I)cc1 ZINC000018178585 560781556 /nfs/dbraw/zinc/78/15/56/560781556.db2.gz LHSAMMSYDNDGHV-BOPFTXTBSA-N -1 3 417.250 4.318 50 10 HICAHM COc1cc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccccc4[O-])=NN32)ccc1O ZINC000020071028 568587732 /nfs/dbraw/zinc/58/77/32/568587732.db2.gz NEOSSCDJYFVEOF-UUOWRZLLSA-N -1 3 418.449 4.357 50 10 HICAHM COc1ccc(-c2c(C)oc3c(ccc([O-])c3CN3CCCCC3)c2=O)cc1OC ZINC000020412049 568605454 /nfs/dbraw/zinc/60/54/54/568605454.db2.gz BFNVJYADLRVKND-UHFFFAOYSA-N -1 3 409.482 4.477 50 10 HICAHM COC(=O)c1ccc(Oc2coc3c(ccc([O-])c3CN3CCCCC3)c2=O)cc1 ZINC000020438524 568607430 /nfs/dbraw/zinc/60/74/30/568607430.db2.gz FIWIPIOCGSXUTE-UHFFFAOYSA-N -1 3 409.438 4.063 50 10 HICAHM O=C(COc1ccccc1)N[C@H](c1ccco1)c1cc(Cl)c2cccnc2c1[O-] ZINC000002921424 845009772 /nfs/dbraw/zinc/00/97/72/845009772.db2.gz LRBZWXYIDAWDGK-FQEVSTJZSA-N -1 3 408.841 4.471 50 10 HICAHM Cc1cccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2c([O-])ccc3ccccc32)c1 ZINC000000828861 557094935 /nfs/dbraw/zinc/09/49/35/557094935.db2.gz DHAQYIGOBSUHLT-OAQYLSRUSA-N -1 3 403.507 4.285 50 10 HICAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(O)c(Sc3nc(C)cc(C)n3)c2)cc1 ZINC000000883467 557110469 /nfs/dbraw/zinc/11/04/69/557110469.db2.gz MCCKVBSAKHMJPR-UHFFFAOYSA-N -1 3 401.513 4.059 50 10 HICAHM COc1ccccc1NC(=O)[C@H]1CC12CCN(Cc1cc(Cl)ccc1[O-])CC2 ZINC000011788474 558276725 /nfs/dbraw/zinc/27/67/25/558276725.db2.gz YFFANZUYHUMGKU-QGZVFWFLSA-N -1 3 400.906 4.295 50 10 HICAHM O=C(CCNC(=O)c1ccco1)N[C@H](c1ccccc1)c1c([O-])ccc2ccccc21 ZINC000010909483 558558236 /nfs/dbraw/zinc/55/82/36/558558236.db2.gz FZTGPEQBLHKNBO-XMMPIXPASA-N -1 3 414.461 4.164 50 10 HICAHM COc1ccccc1[C@@H]1N=C(c2ccc3c(c2)OCO3)C[C@H](c2ccccc2[O-])N1 ZINC000053363275 569027521 /nfs/dbraw/zinc/02/75/21/569027521.db2.gz MCGSBSXAMIYDJG-NTKDMRAZSA-N -1 3 402.450 4.352 50 10 HICAHM Cc1ccc(N2CCN(C3=NC(=O)/C(=C\c4ccc([O-])cc4)S3)CC2)cc1Cl ZINC000004600357 132280102 /nfs/dbraw/zinc/28/01/02/132280102.db2.gz XRRNCTAUXSSRIH-XDHOZWIPSA-N -1 3 413.930 4.147 50 10 HICAHM Cc1cccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2c([O-])ccc3ccccc32)c1 ZINC000000828862 557094966 /nfs/dbraw/zinc/09/49/66/557094966.db2.gz DHAQYIGOBSUHLT-NRFANRHFSA-N -1 3 403.507 4.285 50 10 HICAHM CSc1ccc(CN2CCN(Cc3cc(Br)ccc3[O-])CC2)cc1 ZINC000019791485 558282695 /nfs/dbraw/zinc/28/26/95/558282695.db2.gz VHLJHCKYFUWCHF-UHFFFAOYSA-N -1 3 407.377 4.194 50 10 HICAHM [O-]c1c([C@@H](c2cccs2)N2CCN(c3ccccn3)CC2)ccc2cccnc21 ZINC000013060046 558509685 /nfs/dbraw/zinc/50/96/85/558509685.db2.gz UUDVBJQQIBBGAH-QFIPXVFZSA-N -1 3 402.523 4.309 50 10 HICAHM Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3[O-])C2=O)cc1 ZINC000013785521 558593092 /nfs/dbraw/zinc/59/30/92/558593092.db2.gz GSTIXKXFAWRURK-AQTBWJFISA-N -1 3 412.536 4.321 50 10 HICAHM Cc1cnc(C)c(-c2ccc([O-])c(CN3CCN(c4cccc(C)c4C)CC3)c2)n1 ZINC000014883564 558676992 /nfs/dbraw/zinc/67/69/92/558676992.db2.gz XXUWHSXQNLGRMR-UHFFFAOYSA-N -1 3 402.542 4.405 50 10 HICAHM COC(=O)c1ccc(Oc2coc3c(ccc([O-])c3CN3CCCC[C@@H]3C)c2=O)cc1 ZINC000020438252 568607135 /nfs/dbraw/zinc/60/71/35/568607135.db2.gz AFOPQVHOZUHMNI-HNNXBMFYSA-N -1 3 423.465 4.452 50 10 HICAHM COc1ccc(CC(=O)c2ccc([O-])c(C[N@H+]3C[C@H](C)C[C@H](C)C3)c2[O-])cc1OC ZINC000013879245 569061582 /nfs/dbraw/zinc/06/15/82/569061582.db2.gz VKKBENYDLULSKQ-IYBDPMFKSA-N -1 3 413.514 4.018 50 10 HICAHM COc1ccc(CC(=O)c2ccc([O-])c(C[N@@H+]3C[C@H](C)C[C@H](C)C3)c2[O-])cc1OC ZINC000013879245 569061583 /nfs/dbraw/zinc/06/15/83/569061583.db2.gz VKKBENYDLULSKQ-IYBDPMFKSA-N -1 3 413.514 4.018 50 10 HICAHM Cc1oc2ccc([O-])c(CN3CCN(Cc4ccccc4)CC3)c2c1C(=O)OC(C)C ZINC000019794035 569430005 /nfs/dbraw/zinc/43/00/05/569430005.db2.gz HDISGDLBMVZXDR-UHFFFAOYSA-N -1 3 422.525 4.330 50 10 HICAHM CCOC(=O)c1ccc(NC(=O)c2[n-]cnc2N=Nc2ccc(OC)cc2OC)cc1 ZINC000008695029 571102634 /nfs/dbraw/zinc/10/26/34/571102634.db2.gz KTSACMNDSYFKGR-OCEACIFDSA-N -1 3 423.429 4.271 50 10 HICAHM CCOC(=O)c1ccc(NC(=O)c2nc[n-]c2N=Nc2ccc(OC)cc2OC)cc1 ZINC000008695029 571102635 /nfs/dbraw/zinc/10/26/35/571102635.db2.gz KTSACMNDSYFKGR-OCEACIFDSA-N -1 3 423.429 4.271 50 10 HICAHM O=C1[C@H]2C(=C([O-])N1c1ccccc1Cl)ON(c1ccccc1)[C@H]2c1ccccc1O ZINC000009374494 571252595 /nfs/dbraw/zinc/25/25/95/571252595.db2.gz GZAAGQUPLAXGDE-QHAWAJNXSA-N -1 3 420.852 4.097 50 10 HICAHM CCOC(=O)c1[n-]c2ccc(F)cc2c1/N=N/N1CCN(c2ccc(F)cc2)CC1 ZINC000002310351 132252435 /nfs/dbraw/zinc/25/24/35/132252435.db2.gz LKGFUTQZZUPFKA-OCEACIFDSA-N -1 3 413.428 4.444 50 10 HICAHM CCOc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3Cl)C2=O)cc1 ZINC000001028486 557146003 /nfs/dbraw/zinc/14/60/03/557146003.db2.gz UUOMTVQIDZJSBO-WJDWOHSUSA-N -1 3 418.927 4.285 50 10 HICAHM O=C(CCNC(=O)c1ccco1)N[C@@H](c1ccccc1)c1c([O-])ccc2ccccc21 ZINC000010909475 558558295 /nfs/dbraw/zinc/55/82/95/558558295.db2.gz FZTGPEQBLHKNBO-DEOSSOPVSA-N -1 3 414.461 4.164 50 10 HICAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cc(Cl)ccc2OCc2ccccc2F)S1 ZINC000004670431 558880848 /nfs/dbraw/zinc/88/08/48/558880848.db2.gz DIFOWFZNBBYCIT-MFOYZWKCSA-N -1 3 404.850 4.165 50 10 HICAHM O=C1[C@@H]2C(=C([O-])N1c1cccc(Cl)c1)ON(c1ccccc1)[C@@H]2c1ccccc1O ZINC000136626059 559277842 /nfs/dbraw/zinc/27/78/42/559277842.db2.gz VVTBDKZUBGFWKV-PWRODBHTSA-N -1 3 420.852 4.097 50 10 HICAHM Cc1cnc(C)c(-c2ccc([O-])c(CN(C)Cc3nnc(-c4ccccc4)o3)c2)n1 ZINC000014989976 568718340 /nfs/dbraw/zinc/71/83/40/568718340.db2.gz RZOTZDSNFNCZIO-UHFFFAOYSA-N -1 3 401.470 4.148 50 10 HICAHM COc1cc(/C=C2\C(=O)N(c3cccc(C)c3)N=C2C)cc(Br)c1[O-] ZINC000013914339 569258190 /nfs/dbraw/zinc/25/81/90/569258190.db2.gz DTXYXMSRVHYLJL-NVNXTCNLSA-N -1 3 401.260 4.278 50 10 HICAHM COc1ccc([C@H]2CC(c3ccc(OC)cc3[O-])=NN2C(=O)c2ccccc2)cc1 ZINC000013122512 558517607 /nfs/dbraw/zinc/51/76/07/558517607.db2.gz WMLQPWQVSXIETO-JOCHJYFZSA-N -1 3 402.450 4.401 50 10 HICAHM O=C1[C@H]2C(=C([O-])N1c1cccc(Cl)c1)ON(c1ccccc1)[C@H]2c1ccccc1O ZINC000013582343 558545157 /nfs/dbraw/zinc/54/51/57/558545157.db2.gz VVTBDKZUBGFWKV-QHAWAJNXSA-N -1 3 420.852 4.097 50 10 HICAHM COc1cc(Br)cc(CN2CCN(c3cccc(Cl)c3)CC2)c1[O-] ZINC000023281374 558779001 /nfs/dbraw/zinc/77/90/01/558779001.db2.gz YUIFYNWXDDZTJZ-UHFFFAOYSA-N -1 3 411.727 4.139 50 10 HICAHM CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN(CC)CC)c1[O-] ZINC000000870796 568728801 /nfs/dbraw/zinc/72/88/01/568728801.db2.gz LKUBWJXUFRJYGN-UHFFFAOYSA-N -1 3 405.498 4.457 50 10 HICAHM CCN1CCN(Cc2c3c(ccc2[O-])oc(C)c3C(=O)Nc2ccc(C)cc2C)CC1 ZINC000019794024 569430020 /nfs/dbraw/zinc/43/00/20/569430020.db2.gz SUQACZLWZGNFLR-UHFFFAOYSA-N -1 3 421.541 4.453 50 10 HICAHM O=C1[C@H]2C(=C([O-])N1c1ccc(Cl)cc1)ON(c1ccccc1)[C@H]2c1ccccc1O ZINC000009461542 571260616 /nfs/dbraw/zinc/26/06/16/571260616.db2.gz KKOPTGTXDAZBJH-QHAWAJNXSA-N -1 3 420.852 4.097 50 10 HICAHM COc1cc(C=C2SC(NC3CCCCC3)=NC2=O)cc(Br)c1[O-] ZINC000096669688 852553840 /nfs/dbraw/zinc/55/38/40/852553840.db2.gz RYDXHPMXSQPBSC-NTEUORMPSA-N -1 3 411.321 4.056 50 10 HICAHM Cc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cc(Cl)ccc3[O-])C2=O)cc1 ZINC000001186649 557234403 /nfs/dbraw/zinc/23/44/03/557234403.db2.gz UURMOJCRJXJTJZ-PXNMLYILSA-N -1 3 418.927 4.194 50 10 HICAHM CCC(=O)N(c1cccc(OC)c1)C1CCN(Cc2cc(Cl)ccc2[O-])CC1 ZINC000034683458 557386608 /nfs/dbraw/zinc/38/66/08/557386608.db2.gz GVCKWQXNULNHRR-UHFFFAOYSA-N -1 3 402.922 4.462 50 10 HICAHM CC(=O)Nc1ccc(N=Cc2c(C)[n-]n(-c3ccc(Br)cc3)c2=O)cc1 ZINC000013549106 558538449 /nfs/dbraw/zinc/53/84/49/558538449.db2.gz HMOIMNMIDFMLGE-WQRHYEAKSA-N -1 3 413.275 4.126 50 10 HICAHM CCOc1ccccc1N1CCN(Cc2cc(-c3cccc(OC)n3)ccc2[O-])CC1 ZINC000055119049 558873029 /nfs/dbraw/zinc/87/30/29/558873029.db2.gz ORGSEBJHEXZWFS-UHFFFAOYSA-N -1 3 419.525 4.184 50 10 HICAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(Cl)cc1)ON(c1ccccc1)[C@H]2c1ccccc1O ZINC000102004894 560807252 /nfs/dbraw/zinc/80/72/52/560807252.db2.gz KKOPTGTXDAZBJH-PCCBWWKXSA-N -1 3 420.852 4.097 50 10 HICAHM CC(=O)N1CCC2(CC1)N=C(c1ccc(F)cc1)C[C@H](c1cc(Cl)ccc1[O-])N2 ZINC000049421436 568450574 /nfs/dbraw/zinc/45/05/74/568450574.db2.gz UTXWFEWUZPTXJN-HXUWFJFHSA-N -1 3 415.896 4.047 50 10 HICAHM COC(=O)c1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccccc4[O-])=NN32)cc1 ZINC000020070676 568587304 /nfs/dbraw/zinc/58/73/04/568587304.db2.gz PVVJSNNRVIVJAX-OFNKIYASSA-N -1 3 400.434 4.421 50 10 HICAHM CN1CCN([C@@H](c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2[O-])CC1 ZINC000021486623 568704224 /nfs/dbraw/zinc/70/42/24/568704224.db2.gz VBMWOSHZIVCIKC-FQEVSTJZSA-N -1 3 401.432 4.296 50 10 HICAHM COC(=O)c1ccc([C@H]2N=C(c3ccc(OC)cc3)C[C@@H](c3ccccc3[O-])N2)cc1 ZINC000053363547 569027633 /nfs/dbraw/zinc/02/76/33/569027633.db2.gz IALQLKNASWFOCK-UPVQGACJSA-N -1 3 416.477 4.410 50 10 HICAHM CCOC(=O)N1CCC2(CC1)N=C(c1ccc(C)c(C)c1)C[C@H](c1ccccc1[O-])N2 ZINC000065297937 569219229 /nfs/dbraw/zinc/21/92/29/569219229.db2.gz FKEYOYRVIWAEMN-JOCHJYFZSA-N -1 3 421.541 4.481 50 10 HICAHM [O-]c1ccc(Cl)cc1C1=NN[C@@H](c2cc(Br)cc3c2OCOC3)C1 ZINC000013124862 569409693 /nfs/dbraw/zinc/40/96/93/569409693.db2.gz ZRBLHQJXXKLBFX-OAHLLOKOSA-N -1 3 409.667 4.113 50 10 HICAHM COc1ccccc1N1CCN(Cc2cc(COC(C)C)c3cccnc3c2[O-])CC1 ZINC000006804068 132317767 /nfs/dbraw/zinc/31/77/67/132317767.db2.gz UTOXUOBGCLQCNH-UHFFFAOYSA-N -1 3 421.541 4.196 50 10 HICAHM COc1ccccc1NC(=O)[C@@H]1CC12CCN(Cc1cc(Cl)ccc1[O-])CC2 ZINC000011788473 558276648 /nfs/dbraw/zinc/27/66/48/558276648.db2.gz YFFANZUYHUMGKU-KRWDZBQOSA-N -1 3 400.906 4.295 50 10 HICAHM COc1ccc([C@H]2CC(c3ccccc3[O-])=NN2C(=O)c2ccccc2)cc1OC ZINC000013121863 558517504 /nfs/dbraw/zinc/51/75/04/558517504.db2.gz NCTZNXQQLNRIJV-HXUWFJFHSA-N -1 3 402.450 4.401 50 10 HICAHM CC(=O)Nc1ccc(N=Cc2c(C)[n-]n(-c3ccc(Br)cc3)c2=O)cc1 ZINC000101114076 560786785 /nfs/dbraw/zinc/78/67/85/560786785.db2.gz HMOIMNMIDFMLGE-WOJGMQOQSA-N -1 3 413.275 4.126 50 10 HICAHM CCc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2O)cc1 ZINC000102759328 560826015 /nfs/dbraw/zinc/82/60/15/560826015.db2.gz NVMAYDQLCQMJDL-RJGXRXQPSA-N -1 3 414.461 4.006 50 10 HICAHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(I)cc1C ZINC000105613928 560876280 /nfs/dbraw/zinc/87/62/80/560876280.db2.gz NSTMPUZTOAHHGJ-LFIBNONCSA-N -1 3 417.250 4.318 50 10 HICAHM C[C@@H]1CCCCN1Cc1c([O-])ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc21 ZINC000019938608 568585891 /nfs/dbraw/zinc/58/58/91/568585891.db2.gz PDDVWHNZUGPPBD-OAHLLOKOSA-N -1 3 407.466 4.311 50 10 HICAHM C[C@@H]1CCCN(Cc2c([O-])ccc3c(=O)c(-c4ccc5c(c4)OCCO5)coc32)C1 ZINC000019938606 568585933 /nfs/dbraw/zinc/58/59/33/568585933.db2.gz OWAOHIRVBHJHCD-OAHLLOKOSA-N -1 3 407.466 4.169 50 10 HICAHM [O-]c1c([C@H](c2ccccn2)N2CCN(c3ccc(F)cc3)CC2)ccc2cccnc21 ZINC000020192730 568593584 /nfs/dbraw/zinc/59/35/84/568593584.db2.gz FZCNGNCIVMTVKL-XMMPIXPASA-N -1 3 414.484 4.386 50 10 HICAHM CCOC(=O)c1ccc(Oc2coc3c(ccc([O-])c3CN3CCCCC3)c2=O)cc1 ZINC000020394589 568604211 /nfs/dbraw/zinc/60/42/11/568604211.db2.gz RMWJKGQDKNLFHN-UHFFFAOYSA-N -1 3 423.465 4.454 50 10 HICAHM CCN1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)ccc2[O-])N3)C1 ZINC000006654899 569082873 /nfs/dbraw/zinc/08/28/73/569082873.db2.gz IGGGUAJDSOCMRB-HNNXBMFYSA-N -1 3 408.321 4.023 50 10 HICAHM COC(=O)c1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4[O-])=NN32)cc1 ZINC000006721618 569099152 /nfs/dbraw/zinc/09/91/52/569099152.db2.gz PVVJSNNRVIVJAX-REWPJTCUSA-N -1 3 400.434 4.421 50 10 HICAHM Cc1oc2ccc([O-])c(CN3CCOCC3)c2c1C(=O)Nc1cccc(Cl)c1C ZINC000019794007 569429982 /nfs/dbraw/zinc/42/99/82/569429982.db2.gz FIDMNPKVORULAC-UHFFFAOYSA-N -1 3 414.889 4.493 50 10 HICAHM Cc1ccc(N2C(=O)[C@@]3(C)C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2O)cc1 ZINC000245298191 571223700 /nfs/dbraw/zinc/22/37/00/571223700.db2.gz YGVZHYKKKOYDPE-OTNCWRBYSA-N -1 3 414.461 4.142 50 10 HICAHM O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccccc1[O-] ZINC000004746501 557592066 /nfs/dbraw/zinc/59/20/66/557592066.db2.gz RFPNGLFEURUOTL-RVDMUPIBSA-N -1 3 404.538 4.074 50 10 HICAHM COC(=O)Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccc(C)cc1 ZINC000095910918 559088899 /nfs/dbraw/zinc/08/88/99/559088899.db2.gz YZTZFSPANXCZHV-ZHZULCJRSA-N -1 3 420.494 4.257 50 10 HICAHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)Nc1ccc(C)cc1 ZINC000095910918 559088901 /nfs/dbraw/zinc/08/89/01/559088901.db2.gz YZTZFSPANXCZHV-ZHZULCJRSA-N -1 3 420.494 4.257 50 10 HICAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(Cl)cc1)ON(c1ccccc1)[C@@H]2c1ccccc1O ZINC000136606795 559277478 /nfs/dbraw/zinc/27/74/78/559277478.db2.gz KKOPTGTXDAZBJH-PWRODBHTSA-N -1 3 420.852 4.097 50 10 HICAHM COc1cc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccccc4[O-])=NN32)ccc1O ZINC000020071031 568587711 /nfs/dbraw/zinc/58/77/11/568587711.db2.gz NEOSSCDJYFVEOF-MHECFPHRSA-N -1 3 418.449 4.357 50 10 HICAHM O=C(c1ccc(Br)o1)N1N=C(c2ccccc2[O-])C[C@@H]1c1ccco1 ZINC000012420831 568720367 /nfs/dbraw/zinc/72/03/67/568720367.db2.gz IRLVSOARZHFIQN-CYBMUJFWSA-N -1 3 401.216 4.332 50 10 HICAHM COc1ccc([C@@H](NC(=O)c2ccccc2)c2ccc3cccnc3c2[O-])c(OC)c1 ZINC000001216698 568835473 /nfs/dbraw/zinc/83/54/73/568835473.db2.gz RCLKJIVDBWUALW-HSZRJFAPSA-N -1 3 414.461 4.477 50 10 HICAHM COc1ccccc1[C@@H]1N=C(c2ccc3c(c2)OCO3)C[C@@H](c2ccccc2[O-])N1 ZINC000053363277 569027569 /nfs/dbraw/zinc/02/75/69/569027569.db2.gz MCGSBSXAMIYDJG-YADARESESA-N -1 3 402.450 4.352 50 10 HICAHM CCOC(=O)N1CCC2(CC1)N=C(c1ccc(C)cc1)C[C@@H](c1ccccc1[O-])N2 ZINC000065297868 569219114 /nfs/dbraw/zinc/21/91/14/569219114.db2.gz UDCMUCOXBZNAOI-NRFANRHFSA-N -1 3 407.514 4.173 50 10 HICAHM O=C([N-]N1C(=O)/C(=C/c2c[nH]c3ccccc23)SC1=S)c1ccccc1Cl ZINC000002258445 569325021 /nfs/dbraw/zinc/32/50/21/569325021.db2.gz LEHGOFUELVNOEG-SXGWCWSVSA-N -1 3 413.911 4.368 50 10 HICAHM O=C([N-]N1C(=O)S/C(=C/c2ccc([N+](=O)[O-])cc2)C1=S)c1ccccc1Cl ZINC000008765872 571115608 /nfs/dbraw/zinc/11/56/08/571115608.db2.gz MPPUGQVZKPHOEN-NTEUORMPSA-N -1 3 419.871 4.430 50 10 HICAHM CC(=O)N1CCC(C(=O)N[C@@H](c2ccccc2)c2c([O-])ccc3ccccc32)CC1 ZINC000010909861 558558468 /nfs/dbraw/zinc/55/84/68/558558468.db2.gz UFSHJMBZGRAXRI-DEOSSOPVSA-N -1 3 402.494 4.010 50 10 HICAHM O=C1[C@H]2C(=C([O-])N1c1ccc(Cl)cc1)ON(c1ccccc1)[C@@H]2c1ccccc1O ZINC000013750000 558589468 /nfs/dbraw/zinc/58/94/68/558589468.db2.gz KKOPTGTXDAZBJH-NJDAHSKKSA-N -1 3 420.852 4.097 50 10 HICAHM CC(C)N1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)ccc2[O-])N3)C1 ZINC000015946328 558763425 /nfs/dbraw/zinc/76/34/25/558763425.db2.gz KPFZHCRSYUKOSP-INIZCTEOSA-N -1 3 422.348 4.412 50 10 HICAHM COc1ccc(-c2[n-]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2C=Nc2ccccc2)cc1 ZINC000100424595 559135120 /nfs/dbraw/zinc/13/51/20/559135120.db2.gz YJAPLLFKEMNADH-RCCKNPSSSA-N -1 3 414.421 4.350 50 10 HICAHM Cc1cc(C(=O)OCc2nc(=O)c3c(C)c(C)sc3[n-]2)c(C)n1-c1ccccc1 ZINC000008425047 569001937 /nfs/dbraw/zinc/00/19/37/569001937.db2.gz UFPKJWPUYFSSFY-UHFFFAOYSA-N -1 3 407.495 4.366 50 10 HICAHM CCC(=O)N1CSC[C@@H]1C(=O)N[C@H](c1ccccc1)c1c([O-])ccc2ccccc21 ZINC000089941741 569269306 /nfs/dbraw/zinc/26/93/06/569269306.db2.gz WUDLVHHSAMZGLM-AUSIDOKSSA-N -1 3 420.534 4.063 50 10 HICAHM COc1ccc(Cl)cc1S(=O)(=O)[N-]Cc1cc(C)n(-c2ccc(F)cc2)c1C ZINC000009527506 571266206 /nfs/dbraw/zinc/26/62/06/571266206.db2.gz LTTRCIQJMUOGMJ-UHFFFAOYSA-N -1 3 422.909 4.374 50 10 HICAHM CCOC(=O)N1CCC2(CC1)N=C(c1ccc(F)cc1)C[C@H](c1ccccc1[O-])N2 ZINC000015830319 558755221 /nfs/dbraw/zinc/75/52/21/558755221.db2.gz XOPPSXGXKCTKEZ-HXUWFJFHSA-N -1 3 411.477 4.004 50 10 HICAHM COC(=O)Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccc(C)cc1 ZINC000101032342 559142862 /nfs/dbraw/zinc/14/28/62/559142862.db2.gz YZTZFSPANXCZHV-XSFVSMFZSA-N -1 3 420.494 4.257 50 10 HICAHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)Nc1ccc(C)cc1 ZINC000101032342 559142864 /nfs/dbraw/zinc/14/28/64/559142864.db2.gz YZTZFSPANXCZHV-XSFVSMFZSA-N -1 3 420.494 4.257 50 10 HICAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCc3cccc(F)c3)c(Cl)c2)S1 ZINC000001112350 557184489 /nfs/dbraw/zinc/18/44/89/557184489.db2.gz UBITZWWSTJILOX-MFOYZWKCSA-N -1 3 404.850 4.165 50 10 HICAHM Nc1ncnc([N-]c2ccc(Cl)cc2C(=O)c2ccccc2Cl)c1[N+](=O)[O-] ZINC000004059587 557508124 /nfs/dbraw/zinc/50/81/24/557508124.db2.gz RKIZDFQFXGHTLZ-UHFFFAOYSA-N -1 3 404.213 4.248 50 10 HICAHM O=C(CCCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S)Nc1ccccc1[O-] ZINC000005101233 557635534 /nfs/dbraw/zinc/63/55/34/557635534.db2.gz MZNBPYUCXSWVOO-SFQUDFHCSA-N -1 3 416.499 4.151 50 10 HICAHM COc1ccc(CN2C(=O)/C(=C/c3cc(Cl)c([O-])c(OC)c3)SC2=S)cc1 ZINC000001144301 557206721 /nfs/dbraw/zinc/20/67/21/557206721.db2.gz KBJIKBOYGGTSFU-SXGWCWSVSA-N -1 3 421.927 4.464 50 10 HICAHM CCCc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccc(Cn2cncn2)cc1 ZINC000100422640 559134990 /nfs/dbraw/zinc/13/49/90/559134990.db2.gz KZNLHCYEJLOQNP-JWGURIENSA-N -1 3 418.476 4.354 50 10 HICAHM Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2O)c(C)c1 ZINC000102729490 560822138 /nfs/dbraw/zinc/82/21/38/560822138.db2.gz BLQLYXPJSHXHPC-RJGXRXQPSA-N -1 3 414.461 4.060 50 10 HICAHM COC(=O)c1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccccc4[O-])=NN32)cc1 ZINC000020070679 568587502 /nfs/dbraw/zinc/58/75/02/568587502.db2.gz PVVJSNNRVIVJAX-NFBKMPQASA-N -1 3 400.434 4.421 50 10 HICAHM [O-]c1c([C@@H](c2ccccn2)N2CCN(c3ccccc3F)CC2)ccc2cccnc21 ZINC000020192737 568593719 /nfs/dbraw/zinc/59/37/19/568593719.db2.gz JWBZBEGBWBYWNB-DEOSSOPVSA-N -1 3 414.484 4.386 50 10 HICAHM COc1ccc([C@H](NC(=O)c2ccccc2)c2ccc3cccnc3c2[O-])cc1OC ZINC000001219003 568836761 /nfs/dbraw/zinc/83/67/61/568836761.db2.gz SODCIWIGEOKFSE-QFIPXVFZSA-N -1 3 414.461 4.477 50 10 HICAHM COC(=O)c1ccc([C@@H]2N=C(c3ccc(OC)cc3)C[C@@H](c3ccccc3[O-])N2)cc1 ZINC000053363544 569027662 /nfs/dbraw/zinc/02/76/62/569027662.db2.gz IALQLKNASWFOCK-LADGPHEKSA-N -1 3 416.477 4.410 50 10 HICAHM O=C(Cn1c(=O)[nH]c2ccccc21)N[C@H](c1ccccc1)c1c([O-])ccc2ccccc21 ZINC000089826469 569266616 /nfs/dbraw/zinc/26/66/16/569266616.db2.gz MFFVYSNRLNWAKN-RUZDIDTESA-N -1 3 423.472 4.094 50 10 HICAHM COc1cccc2c1OC1(CCN(C)CC1)N1N=C(c3cc(Cl)ccc3[O-])C[C@H]21 ZINC000010214535 571297017 /nfs/dbraw/zinc/29/70/17/571297017.db2.gz INNHUEXUOIFJKN-GOSISDBHSA-N -1 3 413.905 4.020 50 10 HICAHM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(C)c3)C2=O)c(C)n1-c1ccncc1 ZINC000033334426 132789007 /nfs/dbraw/zinc/78/90/07/132789007.db2.gz YBNHXTYCMKBXPC-MOSHPQCFSA-N -1 3 416.506 4.469 50 10 HICAHM COC(=O)Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccc(F)cc1 ZINC000013532822 558537084 /nfs/dbraw/zinc/53/70/84/558537084.db2.gz KXGWUTZCHLQIFY-UNOMPAQXSA-N -1 3 424.457 4.087 50 10 HICAHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)Nc1ccc(F)cc1 ZINC000013532822 558537086 /nfs/dbraw/zinc/53/70/86/558537086.db2.gz KXGWUTZCHLQIFY-UNOMPAQXSA-N -1 3 424.457 4.087 50 10 HICAHM CC1CCN(Cc2c([O-])ccc3c(=O)c(-c4ccc5c(c4)OCCO5)coc32)CC1 ZINC000019938610 568585921 /nfs/dbraw/zinc/58/59/21/568585921.db2.gz FKFOFVHUXHEKGO-UHFFFAOYSA-N -1 3 407.466 4.169 50 10 HICAHM CC(C)c1ncc(Cl)c(C(=O)N[C@H]2CCCN(Cc3cc(Cl)ccc3[O-])C2)n1 ZINC000095426758 568608050 /nfs/dbraw/zinc/60/80/50/568608050.db2.gz LARLOLGPYILEGF-HNNXBMFYSA-N -1 3 423.344 4.007 50 10 HICAHM COc1ccc(-c2coc3c(ccc([O-])c3CN3CCC[C@H](C)C3)c2=O)cc1OC ZINC000004064809 568937521 /nfs/dbraw/zinc/93/75/21/568937521.db2.gz UANRRQZZKNTIAU-HNNXBMFYSA-N -1 3 409.482 4.415 50 10 biogenic HICAHM COC(=O)c1ccc([C@H]2N=C(c3ccc(OC)cc3)C[C@H](c3ccccc3[O-])N2)cc1 ZINC000053363545 569027607 /nfs/dbraw/zinc/02/76/07/569027607.db2.gz IALQLKNASWFOCK-VWNXMTODSA-N -1 3 416.477 4.410 50 10 HICAHM COC(=O)c1ccc([C@@H]2N=C(c3cccc(OC)c3)C[C@H](c3ccccc3[O-])N2)cc1 ZINC000053363475 569027647 /nfs/dbraw/zinc/02/76/47/569027647.db2.gz NGGFYPRROHKQIF-ISKFKSNPSA-N -1 3 416.477 4.410 50 10 HICAHM CC(=O)N1CCC2(CC1)N=C(c1ccc(C)cc1)C[C@H](c1cc(Cl)ccc1[O-])N2 ZINC000065297953 569219195 /nfs/dbraw/zinc/21/91/95/569219195.db2.gz GSDYKTYAYSTBMX-OAQYLSRUSA-N -1 3 411.933 4.216 50 10 HICAHM CCc1cc(=O)oc2c1cc(Cl)c([O-])c2CNCc1ccc(OC)cc1OC ZINC000020573607 523742011 /nfs/dbraw/zinc/74/20/11/523742011.db2.gz GIPVKFCQUVPCEH-UHFFFAOYSA-N -1 3 403.862 4.021 50 10 HICAHM COc1cccc(-c2ccc([O-])c(CN3CCN(C/C=C/c4ccccc4)CC3)c2)n1 ZINC000023362111 525714428 /nfs/dbraw/zinc/71/44/28/525714428.db2.gz FDYKWWUHOSWGRY-RMKNXTFCSA-N -1 3 415.537 4.294 50 10 HICAHM COc1ccc(CC(=O)c2ccc([O-])c(C[NH+]3C[C@H](C)C[C@@H](C)C3)c2[O-])cc1OC ZINC000023135371 559018638 /nfs/dbraw/zinc/01/86/38/559018638.db2.gz VKKBENYDLULSKQ-HZPDHXFCSA-N -1 3 413.514 4.018 50 10 HICAHM COC(=O)c1ccc(Oc2coc3c(ccc([O-])c3CN3CCC(C)CC3)c2=O)cc1 ZINC000020437490 568607105 /nfs/dbraw/zinc/60/71/05/568607105.db2.gz QYBGWYGXEPBYBT-UHFFFAOYSA-N -1 3 423.465 4.309 50 10 HICAHM COC(=O)c1ccc(Oc2coc3c(ccc([O-])c3CN3CCCC[C@H]3C)c2=O)cc1 ZINC000020438256 568607230 /nfs/dbraw/zinc/60/72/30/568607230.db2.gz AFOPQVHOZUHMNI-OAHLLOKOSA-N -1 3 423.465 4.452 50 10 HICAHM COc1ccc(/C=C2/SC(=O)N(CCC(=O)Nc3ccccc3[O-])C2=S)cc1 ZINC000001236292 568897071 /nfs/dbraw/zinc/89/70/71/568897071.db2.gz ZSHLVVMUTWJHIQ-SFQUDFHCSA-N -1 3 414.508 4.267 50 10 HICAHM CCN(Cc1cc(Br)ccc1[O-])C(=O)c1cncn1-c1ccccc1 ZINC000084774827 568959183 /nfs/dbraw/zinc/95/91/83/568959183.db2.gz AQAZKXXNUKWJHI-UHFFFAOYSA-N -1 3 400.276 4.003 50 10 HICAHM COc1cc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccccc4[O-])=NN32)ccc1O ZINC000006721735 569099340 /nfs/dbraw/zinc/09/93/40/569099340.db2.gz NEOSSCDJYFVEOF-HOYKHHGWSA-N -1 3 418.449 4.357 50 10 HICAHM CCc1cc2c(=O)c(-c3nncn3-c3ccccc3)coc2c(CN(CC)CC)c1[O-] ZINC000010037797 571294274 /nfs/dbraw/zinc/29/42/74/571294274.db2.gz AIBIJRUSNNRMEG-UHFFFAOYSA-N -1 3 418.497 4.151 50 10 HICAHM COc1cc(C=C2SC(Nc3ccccc3)=NC2=O)cc(Br)c1[O-] ZINC000002754479 845008417 /nfs/dbraw/zinc/00/84/17/845008417.db2.gz MXXQZITZIJVNRH-NTEUORMPSA-N -1 3 405.273 4.246 50 10 HICAHM O=C1[C@H]2C(=C([O-])N1c1cccc(Cl)c1)ON(c1ccccc1)[C@@H]2c1ccccc1O ZINC000013582340 558545173 /nfs/dbraw/zinc/54/51/73/558545173.db2.gz VVTBDKZUBGFWKV-NJDAHSKKSA-N -1 3 420.852 4.097 50 10 HICAHM [O-]c1ccc(-c2cnccn2)cc1CN1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000064057982 558961980 /nfs/dbraw/zinc/96/19/80/558961980.db2.gz JXACFOQHHGJNTN-UHFFFAOYSA-N -1 3 414.431 4.190 50 10 HICAHM CCCC1=NN2C(=NC(=O)/C(=C/c3cc(Cc4ccccc4)ccc3[O-])C2=N)S1 ZINC000018286671 560786376 /nfs/dbraw/zinc/78/63/76/560786376.db2.gz ZHTWGHZRYXPKBG-GOIUDQGLSA-N -1 3 404.495 4.402 50 10 HICAHM CCCc1c(C)c2ccc([O-])c(CN3CCN(c4ccc(F)cc4)CC3)c2oc1=O ZINC000058104637 568886347 /nfs/dbraw/zinc/88/63/47/568886347.db2.gz AVDIVCMKWLODAW-UHFFFAOYSA-N -1 3 410.489 4.221 50 10 HICAHM [O-]c1ccc(Cl)cc1C1=NN[C@H](c2cc(Br)cc3c2OCOC3)C1 ZINC000013124861 569409628 /nfs/dbraw/zinc/40/96/28/569409628.db2.gz ZRBLHQJXXKLBFX-HNNXBMFYSA-N -1 3 409.667 4.113 50 10 HICAHM Cc1ccc(N2C(=O)[C@]3(C)C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2O)cc1 ZINC000245298194 571223590 /nfs/dbraw/zinc/22/35/90/571223590.db2.gz YGVZHYKKKOYDPE-SLSDLSHTSA-N -1 3 414.461 4.142 50 10 HICAHM COc1cccc2c1OC1(CCN(C)CC1)N1N=C(c3cc(Cl)ccc3[O-])C[C@@H]21 ZINC000010214534 571296946 /nfs/dbraw/zinc/29/69/46/571296946.db2.gz INNHUEXUOIFJKN-SFHVURJKSA-N -1 3 413.905 4.020 50 10 HICAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCc3ccccc3F)c(Cl)c2)S1 ZINC000001128234 557196690 /nfs/dbraw/zinc/19/66/90/557196690.db2.gz NRCPMKYGISWZGM-MFOYZWKCSA-N -1 3 404.850 4.165 50 10 HICAHM Cc1cccc(Oc2nc(N3CCCC3)nc3c2CN(Cc2ccccc2[O-])CC3)c1 ZINC000034755949 557458304 /nfs/dbraw/zinc/45/83/04/557458304.db2.gz IYYNRDJIPMIKFM-UHFFFAOYSA-N -1 3 416.525 4.441 50 10 HICAHM COc1ccc(CNCc2c([O-])c(Cl)cc3c(C)c(C)c(=O)oc32)c(OC)c1 ZINC000020588685 558385939 /nfs/dbraw/zinc/38/59/39/558385939.db2.gz MTLWKEKPMNCWFI-UHFFFAOYSA-N -1 3 403.862 4.076 50 10 HICAHM CCc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2O)cc1 ZINC000230033816 568803086 /nfs/dbraw/zinc/80/30/86/568803086.db2.gz NVMAYDQLCQMJDL-YTFSRNRJSA-N -1 3 414.461 4.006 50 10 HICAHM CCOC(=O)N1CCC2(CC1)N=C(c1ccc(C)cc1)C[C@H](c1ccccc1[O-])N2 ZINC000065297870 569219066 /nfs/dbraw/zinc/21/90/66/569219066.db2.gz UDCMUCOXBZNAOI-OAQYLSRUSA-N -1 3 407.514 4.173 50 10 HICAHM O=S(=O)([N-]Cc1ccc(N2CCCC2)cc1)c1ccc(Cl)cc1C(F)(F)F ZINC000089787908 569264518 /nfs/dbraw/zinc/26/45/18/569264518.db2.gz FVECAGRRLSPAAB-UHFFFAOYSA-N -1 3 418.868 4.438 50 10 HICAHM CCOc1ccc(/C=C2/SC(=S)N([N-]C(=O)c3ccccc3Cl)C2=O)cc1 ZINC000013810600 558595516 /nfs/dbraw/zinc/59/55/16/558595516.db2.gz UUOMTVQIDZJSBO-LFIBNONCSA-N -1 3 418.927 4.285 50 10 HICAHM CCOC(=O)N1CCC2(CC1)N=C(c1ccc(F)cc1)C[C@@H](c1ccccc1[O-])N2 ZINC000015830321 558755178 /nfs/dbraw/zinc/75/51/78/558755178.db2.gz XOPPSXGXKCTKEZ-FQEVSTJZSA-N -1 3 411.477 4.004 50 10 HICAHM COc1cc(Br)cc(CN2CCN(c3cc(C)ccc3C)CC2)c1[O-] ZINC000055292343 558878701 /nfs/dbraw/zinc/87/87/01/558878701.db2.gz ZCRWLQGDQIJQMM-UHFFFAOYSA-N -1 3 405.336 4.102 50 10 HICAHM CCN1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)ccc2[O-])N3)C1 ZINC000006654910 568457076 /nfs/dbraw/zinc/45/70/76/568457076.db2.gz IGGGUAJDSOCMRB-OAHLLOKOSA-N -1 3 408.321 4.023 50 10 HICAHM CC(C)c1ncc(Cl)c(C(=O)N[C@@H]2CCCN(Cc3cc(Cl)ccc3[O-])C2)n1 ZINC000095426757 568608172 /nfs/dbraw/zinc/60/81/72/568608172.db2.gz LARLOLGPYILEGF-OAHLLOKOSA-N -1 3 423.344 4.007 50 10 HICAHM O=C(NN1C(=O)/C(=C/c2cccc3ccccc23)SC1=S)c1cccc([O-])c1 ZINC000004077026 568938318 /nfs/dbraw/zinc/93/83/18/568938318.db2.gz CCRCJXKOQBBQJS-PDGQHHTCSA-N -1 3 406.488 4.092 50 10 HICAHM CC(=O)N1CCC2(CC1)N=C(c1ccc(C)cc1)C[C@@H](c1cc(Cl)ccc1[O-])N2 ZINC000065297951 569219268 /nfs/dbraw/zinc/21/92/68/569219268.db2.gz GSDYKTYAYSTBMX-NRFANRHFSA-N -1 3 411.933 4.216 50 10 HICAHM CCC(=O)N1CSC[C@H]1C(=O)N[C@@H](c1ccccc1)c1c([O-])ccc2ccccc21 ZINC000089941740 569269209 /nfs/dbraw/zinc/26/92/09/569269209.db2.gz WUDLVHHSAMZGLM-CVDCTZTESA-N -1 3 420.534 4.063 50 10 HICAHM CCC(=O)N1CSC[C@@H]1C(=O)N[C@@H](c1ccccc1)c1c([O-])ccc2ccccc21 ZINC000089941739 569269211 /nfs/dbraw/zinc/26/92/11/569269211.db2.gz WUDLVHHSAMZGLM-XXBNENTESA-N -1 3 420.534 4.063 50 10 HICAHM Cc1oc2ccc([O-])c(CN3CCN(C)CC3)c2c1C(=O)Nc1ccc(C)cc1C ZINC000019794011 569430136 /nfs/dbraw/zinc/43/01/36/569430136.db2.gz OXGRMIYBNVRGFB-UHFFFAOYSA-N -1 3 407.514 4.063 50 10 HICAHM COc1ccc2ccc([O-])c(CN3CCN(c4ccc(C(C)=O)cc4F)CC3)c2c1 ZINC000012543856 132362657 /nfs/dbraw/zinc/36/26/57/132362657.db2.gz FELLNDJSSBFXFN-UHFFFAOYSA-N -1 3 408.473 4.218 50 10 HICAHM N=C1/C(=C\c2ccc([O-])cc2)C(=O)N=C2SC(C34CC5CC(CC(C5)C3)C4)=NN21 ZINC000004949502 557616415 /nfs/dbraw/zinc/61/64/15/557616415.db2.gz JBDLHADBDUSJIF-SEEYEMCASA-N -1 3 406.511 4.228 50 10 HICAHM [O-]c1ccc2ccncc2c1CN1CCN(Cc2csc(-c3ccsc3)n2)CC1 ZINC000022934630 558525760 /nfs/dbraw/zinc/52/57/60/558525760.db2.gz JCUJXFFWJDUNFD-UHFFFAOYSA-N -1 3 422.579 4.443 50 10 HICAHM COc1ccc(-c2[n-]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2C=Nc2ccccc2)cc1 ZINC000013645139 558556425 /nfs/dbraw/zinc/55/64/25/558556425.db2.gz YJAPLLFKEMNADH-QNGOZBTKSA-N -1 3 414.421 4.350 50 10 HICAHM Cc1ccc(C(=O)NC(=S)[N-]c2cccc3c2C(=O)c2ccccc2C3=O)c(C)c1 ZINC000004687305 558895824 /nfs/dbraw/zinc/89/58/24/558895824.db2.gz HTCMGNYBLPQMPK-UHFFFAOYSA-N -1 3 414.486 4.206 50 10 HICAHM COc1ccccc1C(=O)[N-]N1C(=O)/C(=C/C(C)=C/c2ccccc2)SC1=S ZINC000005030210 559231238 /nfs/dbraw/zinc/23/12/38/559231238.db2.gz RHKWWHLXAQVPSQ-COVZNBLNSA-N -1 3 410.520 4.188 50 10 HICAHM O=C(c1ccco1)c1coc2ccc([O-])c(CN3CCN(c4ccccc4F)CC3)c12 ZINC000218515881 568935804 /nfs/dbraw/zinc/93/58/04/568935804.db2.gz AXWUSAWLWAISIO-UHFFFAOYSA-N -1 3 420.440 4.424 50 10 HICAHM COc1ccccc1[C@H]1N=C(c2ccc3c(c2)OCO3)C[C@H](c2ccccc2[O-])N1 ZINC000053363276 569027517 /nfs/dbraw/zinc/02/75/17/569027517.db2.gz MCGSBSXAMIYDJG-DVECYGJZSA-N -1 3 402.450 4.352 50 10 HICAHM COC(=O)c1ccc(Oc2c(C)oc3c(ccc([O-])c3CN3CCCCC3)c2=O)cc1 ZINC000006920687 569181770 /nfs/dbraw/zinc/18/17/70/569181770.db2.gz RRYFYHCQFJWYIY-UHFFFAOYSA-N -1 3 423.465 4.372 50 10 biogenic HICAHM COc1ccc([C@H](NC(=O)C(C)C)c2cc(Cl)c3cccnc3c2[O-])cc1OC ZINC000000801094 557084954 /nfs/dbraw/zinc/08/49/54/557084954.db2.gz MDXIDWIREKGPHO-IBGZPJMESA-N -1 3 414.889 4.473 50 10 HICAHM O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cc(Cl)ccc1[O-] ZINC000001798918 557288931 /nfs/dbraw/zinc/28/89/31/557288931.db2.gz XNTFLBNEFKZANV-NTEUORMPSA-N -1 3 424.956 4.337 50 10 HICAHM COc1cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc(Cl)c1[O-] ZINC000015010745 558700143 /nfs/dbraw/zinc/70/01/43/558700143.db2.gz HWLLUARFNHGARH-WJDWOHSUSA-N -1 3 405.928 4.498 50 10 HICAHM O=C(CCCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)Nc1ccccc1[O-] ZINC000001186178 568822532 /nfs/dbraw/zinc/82/25/32/568822532.db2.gz MZNBPYUCXSWVOO-ATVHPVEESA-N -1 3 416.499 4.151 50 10 HICAHM COc1ccc([C@@H](NC(=O)c2ccccc2)c2ccc3cccnc3c2[O-])cc1OC ZINC000001219004 568836740 /nfs/dbraw/zinc/83/67/40/568836740.db2.gz SODCIWIGEOKFSE-JOCHJYFZSA-N -1 3 414.461 4.477 50 10 HICAHM COC(=O)c1ccc([C@H]2N=C(c3cccc(OC)c3)C[C@@H](c3ccccc3[O-])N2)cc1 ZINC000053363480 569027658 /nfs/dbraw/zinc/02/76/58/569027658.db2.gz NGGFYPRROHKQIF-UPVQGACJSA-N -1 3 416.477 4.410 50 10 HICAHM Cc1nc2cc(N=Cc3c(C)[n-]n(-c4ccc(Br)cc4)c3=O)ccc2[nH]1 ZINC000006300080 569038275 /nfs/dbraw/zinc/03/82/75/569038275.db2.gz DQHHPVADRJWSQV-MHWRWJLKSA-N -1 3 410.275 4.352 50 10 HICAHM Cc1nc2ccc(N=Cc3c(C)[n-]n(-c4ccc(Br)cc4)c3=O)cc2[nH]1 ZINC000006300080 569038276 /nfs/dbraw/zinc/03/82/76/569038276.db2.gz DQHHPVADRJWSQV-MHWRWJLKSA-N -1 3 410.275 4.352 50 10 HICAHM Cc1ccc(N2C(=O)[C@@]3(C)C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2O)cc1 ZINC000006721179 569099028 /nfs/dbraw/zinc/09/90/28/569099028.db2.gz YGVZHYKKKOYDPE-WRALFONMSA-N -1 3 414.461 4.142 50 10 HICAHM O=C(Cn1c(=O)[nH]c2ccccc21)N[C@@H](c1ccccc1)c1c([O-])ccc2ccccc21 ZINC000089826467 569266647 /nfs/dbraw/zinc/26/66/47/569266647.db2.gz MFFVYSNRLNWAKN-VWLOTQADSA-N -1 3 423.472 4.094 50 10 HICAHM Cc1ccc(N2CCN(C3=NC(=O)/C(=C\c4ccccc4[O-])S3)CC2)cc1Cl ZINC000004834569 132289979 /nfs/dbraw/zinc/28/99/79/132289979.db2.gz JOMKECOAZIGIKR-XDHOZWIPSA-N -1 3 413.930 4.147 50 10 HICAHM CCOC(=O)N1CCN(Cc2cc(-c3cc(C)nc4ccccc43)ccc2[O-])CC1 ZINC000011783480 558275416 /nfs/dbraw/zinc/27/54/16/558275416.db2.gz BEITUGLFARLZAY-UHFFFAOYSA-N -1 3 405.498 4.190 50 10 HICAHM COc1cccc2c1O[C@H](c1ccc3c(c1)OCO3)N1N=C(c3ccccc3[O-])C[C@H]21 ZINC000010215863 571297174 /nfs/dbraw/zinc/29/71/74/571297174.db2.gz XBAYKEZMRSUJSL-HOYKHHGWSA-N -1 3 416.433 4.372 50 10 HICAHM COc1cc(C=C2SC(NC3CCCCC3)=NC2=O)cc(Br)c1[O-] ZINC000007209212 845284647 /nfs/dbraw/zinc/28/46/47/845284647.db2.gz RYDXHPMXSQPBSC-ZROIWOOFSA-N -1 3 411.321 4.056 50 10 HICAHM O=C1c2ccccc2N[C@H](c2cc(O)c([O-])c(Cl)c2)N1c1ccc2c(c1)OCO2 ZINC000007364023 132324189 /nfs/dbraw/zinc/32/41/89/132324189.db2.gz OTMXLRCQRUJOBQ-FQEVSTJZSA-N -1 3 410.813 4.251 50 10 HICAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cc(Cl)ccc2OCc2ccc(F)cc2)S1 ZINC000001149496 557210009 /nfs/dbraw/zinc/21/00/09/557210009.db2.gz QULRTQIBULGSFB-MFOYZWKCSA-N -1 3 404.850 4.165 50 10 HICAHM COC(=O)c1ccc(Oc2coc3c(ccc([O-])c3CN3CCC[C@@H](C)C3)c2=O)cc1 ZINC000020437795 558363142 /nfs/dbraw/zinc/36/31/42/558363142.db2.gz YLDNFHXYLOOKQP-OAHLLOKOSA-N -1 3 423.465 4.309 50 10 HICAHM COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000004679910 558890925 /nfs/dbraw/zinc/89/09/25/558890925.db2.gz VIPMWRFWZSNCJZ-JWGURIENSA-N -1 3 413.473 4.461 50 10 HICAHM CCCc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccc(Cn2cncn2)cc1 ZINC000100422631 559134998 /nfs/dbraw/zinc/13/49/98/559134998.db2.gz CPSWEWPPOWVOAV-XLNRJJMWSA-N -1 3 400.486 4.215 50 10 HICAHM O=C1[C@@H]2C(=C([O-])N1c1ccccc1Cl)ON(c1ccccc1)[C@H]2c1ccccc1O ZINC000135883878 559276365 /nfs/dbraw/zinc/27/63/65/559276365.db2.gz GZAAGQUPLAXGDE-PCCBWWKXSA-N -1 3 420.852 4.097 50 10 HICAHM CCc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2O)cc1 ZINC000102759330 560825952 /nfs/dbraw/zinc/82/59/52/560825952.db2.gz NVMAYDQLCQMJDL-XPWALMASSA-N -1 3 414.461 4.006 50 10 HICAHM [O-]c1c([C@H](c2ccccn2)N2CCN(c3ccccc3F)CC2)ccc2cccnc21 ZINC000020192735 568593751 /nfs/dbraw/zinc/59/37/51/568593751.db2.gz JWBZBEGBWBYWNB-XMMPIXPASA-N -1 3 414.484 4.386 50 10 HICAHM CN1CCN([C@H](c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2[O-])CC1 ZINC000021486625 568704068 /nfs/dbraw/zinc/70/40/68/568704068.db2.gz VBMWOSHZIVCIKC-HXUWFJFHSA-N -1 3 401.432 4.296 50 10 HICAHM COc1ccc([C@H](NC(=O)c2ccccc2)c2ccc3cccnc3c2[O-])c(OC)c1 ZINC000001216697 568835347 /nfs/dbraw/zinc/83/53/47/568835347.db2.gz RCLKJIVDBWUALW-QHCPKHFHSA-N -1 3 414.461 4.477 50 10 HICAHM COc1cccc2c1O[C@H](c1ccc3c(c1)OCO3)N1N=C(c3ccccc3[O-])C[C@@H]21 ZINC000227486577 568855350 /nfs/dbraw/zinc/85/53/50/568855350.db2.gz XBAYKEZMRSUJSL-MHECFPHRSA-N -1 3 416.433 4.372 50 10 HICAHM COC(=O)c1ccc([C@@H]2N=C(c3cccc(OC)c3)C[C@@H](c3ccccc3[O-])N2)cc1 ZINC000053363477 569027654 /nfs/dbraw/zinc/02/76/54/569027654.db2.gz NGGFYPRROHKQIF-LADGPHEKSA-N -1 3 416.477 4.410 50 10 HICAHM C[C@H]1CCCCN1Cc1c([O-])ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc21 ZINC000019938609 569064202 /nfs/dbraw/zinc/06/42/02/569064202.db2.gz PDDVWHNZUGPPBD-HNNXBMFYSA-N -1 3 407.466 4.311 50 10 HICAHM O=C1N=C(N2CCN(c3cccc4ccccc43)CC2)S/C1=C\c1ccccc1[O-] ZINC000002314244 132252462 /nfs/dbraw/zinc/25/24/62/132252462.db2.gz UGMLYOJOWWHJOP-JWGURIENSA-N -1 3 415.518 4.338 50 10 HICAHM [O-]c1ccc(-c2nc3ccccc3s2)cc1CN1CCN(c2ccccn2)CC1 ZINC000012191094 132356129 /nfs/dbraw/zinc/35/61/29/132356129.db2.gz VQRPLVYJMNCPJE-UHFFFAOYSA-N -1 3 402.523 4.386 50 10 HICAHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc(OCc3ccc(C)cc3)c(Cl)c2)S1 ZINC000004616298 558860183 /nfs/dbraw/zinc/86/01/83/558860183.db2.gz FQEYDFLZASFLMU-VCHYOVAHSA-N -1 3 400.887 4.334 50 10 HICAHM O=C(c1ccc(Br)o1)N1N=C(c2ccccc2[O-])C[C@H]1c1ccco1 ZINC000012420833 568720526 /nfs/dbraw/zinc/72/05/26/568720526.db2.gz IRLVSOARZHFIQN-ZDUSSCGKSA-N -1 3 401.216 4.332 50 10 HICAHM COc1ccc(-c2coc3c(ccc([O-])c3CN3CCC[C@@H](C)C3)c2=O)cc1OC ZINC000004064806 568937634 /nfs/dbraw/zinc/93/76/34/568937634.db2.gz UANRRQZZKNTIAU-OAHLLOKOSA-N -1 3 409.482 4.415 50 10 biogenic HICAHM O=S(=O)(c1ccc2c(c1)CCCN2Cc1c([O-])ccc2ccccc21)N1CCCC1 ZINC000084595041 568951844 /nfs/dbraw/zinc/95/18/44/568951844.db2.gz IKECLEDESJGTAA-UHFFFAOYSA-N -1 3 422.550 4.283 50 10 HICAHM CCN(CC)Cc1c([O-])ccc2c(=O)c(Oc3ccc(C(=O)OC)cc3)c(C)oc21 ZINC000020573200 520742261 /nfs/dbraw/zinc/74/22/61/520742261.db2.gz DMHUQAKHDOQZAD-UHFFFAOYSA-N -1 3 411.454 4.228 50 10 HICAHM COc1cccc(-c2ccc([O-])c(CN(C)Cc3nnc(-c4ccccc4)o3)c2)n1 ZINC000012027959 558310426 /nfs/dbraw/zinc/31/04/26/558310426.db2.gz DTFGKVMCKHMSCW-UHFFFAOYSA-N -1 3 402.454 4.145 50 10 HICAHM O=C1Nc2ccc(Br)cc2/C1=C\c1cc(O)c([O-])c(Br)c1 ZINC000096481959 558958076 /nfs/dbraw/zinc/95/80/76/558958076.db2.gz GPKLWRHHVIBYEO-XCVCLJGOSA-N -1 3 411.049 4.116 50 10 HICAHM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c(C)n1-c1ccncc1 ZINC000033334427 559063513 /nfs/dbraw/zinc/06/35/13/559063513.db2.gz BOSYWJXAZOVJPK-ATVHPVEESA-N -1 3 420.469 4.300 50 10 HICAHM CCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(Br)c1[O-] ZINC000000668222 568460430 /nfs/dbraw/zinc/46/04/30/568460430.db2.gz QDYJOMLAQFVTMS-OQLLNIDSSA-N -1 3 401.260 4.360 50 10 HICAHM CC(C)n1[nH]c(=O)c2c1nc(-c1ccc(O)c(O)c1[O-])cc2-c1nc2ccccc2[nH]1 ZINC000095477008 568630720 /nfs/dbraw/zinc/63/07/20/568630720.db2.gz BDWXGEAFCTZGNT-UHFFFAOYSA-N -1 3 417.425 4.045 50 10 HICAHM COc1ccc([C@@H]2CC(c3ccccc3[O-])=NN2C(=O)c2ccccc2)cc1OC ZINC000013121862 558517549 /nfs/dbraw/zinc/51/75/49/558517549.db2.gz NCTZNXQQLNRIJV-FQEVSTJZSA-N -1 3 402.450 4.401 50 10 HICAHM O=C1N=C(N2CCN(c3cccc4ccccc43)CC2)S/C1=C/c1ccc([O-])cc1 ZINC000013532493 558537060 /nfs/dbraw/zinc/53/70/60/558537060.db2.gz XHFBAPHFMOIBMB-CJLVFECKSA-N -1 3 415.518 4.338 50 10 HICAHM COc1cccc(-n2c(CN(C)Cc3ccccc3[O-])nnc2SCC(C)C)c1 ZINC000055308155 558878890 /nfs/dbraw/zinc/87/88/90/558878890.db2.gz UHLTYPCEGAFBTJ-UHFFFAOYSA-N -1 3 412.559 4.362 50 10 HICAHM Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2O)c(C)c1 ZINC000102729494 560822236 /nfs/dbraw/zinc/82/22/36/560822236.db2.gz BLQLYXPJSHXHPC-XPWALMASSA-N -1 3 414.461 4.060 50 10 HICAHM COC(=O)c1ccc([C@H]2N=C(c3cccc(OC)c3)C[C@H](c3ccccc3[O-])N2)cc1 ZINC000053363479 569027636 /nfs/dbraw/zinc/02/76/36/569027636.db2.gz NGGFYPRROHKQIF-VWNXMTODSA-N -1 3 416.477 4.410 50 10 HICAHM Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2O)c(C)c1 ZINC000245324881 569055758 /nfs/dbraw/zinc/05/57/58/569055758.db2.gz BLQLYXPJSHXHPC-DNVJHFABSA-N -1 3 414.461 4.060 50 10 HICAHM CCCCn1ncc(N2C(=O)CN(Cc3cc(Cl)ccc3[O-])C2=O)c1C(C)C ZINC000328595017 569415899 /nfs/dbraw/zinc/41/58/99/569415899.db2.gz IQASOLHKZAMGGC-UHFFFAOYSA-N -1 3 404.898 4.134 50 10 HICAHM COc1ccc([C@@H]2CC(c3ccc(OC)cc3[O-])=NN2C(=O)c2ccccc2)cc1 ZINC000013122511 558517601 /nfs/dbraw/zinc/51/76/01/558517601.db2.gz WMLQPWQVSXIETO-QFIPXVFZSA-N -1 3 402.450 4.401 50 10 HICAHM O=C1[C@H]2C(=C([O-])N1c1ccccc1Cl)ON(c1ccccc1)[C@@H]2c1ccccc1O ZINC000013643974 558556238 /nfs/dbraw/zinc/55/62/38/558556238.db2.gz GZAAGQUPLAXGDE-NJDAHSKKSA-N -1 3 420.852 4.097 50 10 HICAHM [O-]c1ccc2ccncc2c1CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000027492490 558673536 /nfs/dbraw/zinc/67/35/36/558673536.db2.gz BZDXZNUYJWNUEA-UHFFFAOYSA-N -1 3 422.838 4.330 50 10 HICAHM O=c1cc(CN(Cc2ccccc2)C[C@@H](O)c2cccs2)c2cc(O)c([O-])cc2o1 ZINC000095466764 568624314 /nfs/dbraw/zinc/62/43/14/568624314.db2.gz JARCLXHEVKXKEJ-HXUWFJFHSA-N -1 3 423.490 4.002 50 10 HICAHM [O-]c1c(CN2CCN(c3ccccc3F)CC2)cc(Br)c2cccnc12 ZINC000053193561 568987714 /nfs/dbraw/zinc/98/77/14/568987714.db2.gz VNMWKWVDDVPSBF-UHFFFAOYSA-N -1 3 416.294 4.164 50 10 HICAHM COC(=O)c1ccc([C@@H]2N=C(c3ccc(OC)cc3)C[C@H](c3ccccc3[O-])N2)cc1 ZINC000053363541 569027602 /nfs/dbraw/zinc/02/76/02/569027602.db2.gz IALQLKNASWFOCK-ISKFKSNPSA-N -1 3 416.477 4.410 50 10 HICAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cc(Cl)ccc2OCc2cccc(F)c2)S1 ZINC000001150412 557210591 /nfs/dbraw/zinc/21/05/91/557210591.db2.gz ISZPESQDIOFTFW-MFOYZWKCSA-N -1 3 404.850 4.165 50 10 HICAHM O=C(c1ccc(OC2CCN(Cc3cc(Cl)ccc3[O-])CC2)cc1)N1CCCC1 ZINC000012747579 558458422 /nfs/dbraw/zinc/45/84/22/558458422.db2.gz QUVDYVWUTKVIMT-UHFFFAOYSA-N -1 3 414.933 4.325 50 10 HICAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cc(Cl)ccc2OCc2ccc(C)cc2)S1 ZINC000004662632 558874861 /nfs/dbraw/zinc/87/48/61/558874861.db2.gz GSMSOARELQYOMY-ZDLGFXPLSA-N -1 3 400.887 4.334 50 10 HICAHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(I)cc1 ZINC000100547094 559223915 /nfs/dbraw/zinc/22/39/15/559223915.db2.gz WOAOBLZDJARTHR-LFIBNONCSA-N -1 3 403.223 4.010 50 10 HICAHM COc1ccc(-c2coc3c(ccc([O-])c3CN3CCC(C)CC3)c2=O)cc1OC ZINC000006263641 569036207 /nfs/dbraw/zinc/03/62/07/569036207.db2.gz VKGRHQCPYQZSPP-UHFFFAOYSA-N -1 3 409.482 4.415 50 10 biogenic HICAHM COC(=O)c1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4[O-])=NN32)cc1 ZINC000006721617 569099192 /nfs/dbraw/zinc/09/91/92/569099192.db2.gz PVVJSNNRVIVJAX-NZQKXSOJSA-N -1 3 400.434 4.421 50 10 HICAHM CC(C)c1nnc([N-]C(=O)c2ccc3c(c2Cl)C(=O)c2ccccc2C3=O)s1 ZINC000040115016 571172782 /nfs/dbraw/zinc/17/27/82/571172782.db2.gz VCKSPNTUIVCVHB-UHFFFAOYSA-N -1 3 411.870 4.343 50 10 HICAHM O=C1c2ccccc2N[C@@H](c2cc(O)c([O-])c(Cl)c2)N1c1ccc2c(c1)OCO2 ZINC000007364019 132324168 /nfs/dbraw/zinc/32/41/68/132324168.db2.gz OTMXLRCQRUJOBQ-HXUWFJFHSA-N -1 3 410.813 4.251 50 10 HICAHM CC(C)N1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)ccc2[O-])N3)C1 ZINC000015946329 558763438 /nfs/dbraw/zinc/76/34/38/558763438.db2.gz KPFZHCRSYUKOSP-MRXNPFEDSA-N -1 3 422.348 4.412 50 10 HICAHM CCC(=O)N[C@@H](c1ccc(OC)c(OC)c1)c1cc(Cl)c2cccnc2c1[O-] ZINC000039708025 558822412 /nfs/dbraw/zinc/82/24/12/558822412.db2.gz ZMWXCFUGRBATKA-IBGZPJMESA-N -1 3 400.862 4.227 50 10 HICAHM O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccccc1[O-] ZINC000001181293 557231096 /nfs/dbraw/zinc/23/10/96/557231096.db2.gz GTBWGOCQJYWCDQ-WJDWOHSUSA-N -1 3 418.927 4.276 50 10 HICAHM COc1ccc(N2C(=O)/C(=C\c3cc(Cl)c([O-])c(OC)c3)SC2=S)cc1 ZINC000004724844 557587084 /nfs/dbraw/zinc/58/70/84/557587084.db2.gz IFTOGVLQTHCIQC-OQLLNIDSSA-N -1 3 407.900 4.469 50 10 HICAHM COc1cccc2c1O[C@@H](c1ccc3c(c1)OCO3)N1N=C(c3ccccc3[O-])C[C@@H]21 ZINC000227486570 568855396 /nfs/dbraw/zinc/85/53/96/568855396.db2.gz XBAYKEZMRSUJSL-UUOWRZLLSA-N -1 3 416.433 4.372 50 10 HICAHM [O-]c1c(CN2CCN(c3ccc(F)cc3)CC2)cc(Br)c2cccnc12 ZINC000054340977 569072129 /nfs/dbraw/zinc/07/21/29/569072129.db2.gz HDCALMKZGZLBHX-UHFFFAOYSA-N -1 3 416.294 4.164 50 10 HICAHM CCC(=O)N1CSC[C@H]1C(=O)N[C@H](c1ccccc1)c1c([O-])ccc2ccccc21 ZINC000089941742 569269230 /nfs/dbraw/zinc/26/92/30/569269230.db2.gz WUDLVHHSAMZGLM-WMZHIEFXSA-N -1 3 420.534 4.063 50 10 HICAHM COc1cccc2c1O[C@@H](c1ccc3c(c1)OCO3)N1N=C(c3ccccc3[O-])C[C@H]21 ZINC000010215867 571297159 /nfs/dbraw/zinc/29/71/59/571297159.db2.gz XBAYKEZMRSUJSL-KOSHJBKYSA-N -1 3 416.433 4.372 50 10 HICAHM COc1cc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(Cl)c1[O-] ZINC000009310305 557836104 /nfs/dbraw/zinc/83/61/04/557836104.db2.gz ILWBFDDIZXMXOI-RIYZIHGNSA-N -1 3 422.871 4.368 50 10 HICAHM [O-]c1c([C@H](c2cccs2)N2CCN(c3ccccn3)CC2)ccc2cccnc21 ZINC000013060044 558509718 /nfs/dbraw/zinc/50/97/18/558509718.db2.gz UUDVBJQQIBBGAH-JOCHJYFZSA-N -1 3 402.523 4.309 50 10 HICAHM COc1cccc(-c2ccc([O-])c(CN3CCN(c4ccccc4Cl)CC3)c2)n1 ZINC000014980436 558691160 /nfs/dbraw/zinc/69/11/60/558691160.db2.gz JFWDGDXPNFQEBH-UHFFFAOYSA-N -1 3 409.917 4.438 50 10 HICAHM CCC(=O)N[C@H](c1ccc(OC)c(OC)c1)c1cc(Cl)c2cccnc2c1[O-] ZINC000039708026 558822547 /nfs/dbraw/zinc/82/25/47/558822547.db2.gz ZMWXCFUGRBATKA-LJQANCHMSA-N -1 3 400.862 4.227 50 10 HICAHM Cc1ccc(N2C(=O)[C@]3(C)C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2O)cc1 ZINC000006721177 568457984 /nfs/dbraw/zinc/45/79/84/568457984.db2.gz YGVZHYKKKOYDPE-HWBMXIPRSA-N -1 3 414.461 4.142 50 10 HICAHM COc1cc(C=C2SC(Nc3ccccc3)=NC2=O)cc(Br)c1[O-] ZINC000007165593 568473320 /nfs/dbraw/zinc/47/33/20/568473320.db2.gz MXXQZITZIJVNRH-ZROIWOOFSA-N -1 3 405.273 4.246 50 10 HICAHM O=c1c(-c2ccc3c(c2)OCCO3)coc2c1ccc([O-])c2CN1CCCCCC1 ZINC000019938605 568585906 /nfs/dbraw/zinc/58/59/06/568585906.db2.gz KJPOYNHCKIWCPL-UHFFFAOYSA-N -1 3 407.466 4.313 50 10 HICAHM C[C@H]1CCCN(Cc2c([O-])ccc3c(=O)c(-c4ccc5c(c4)OCCO5)coc32)C1 ZINC000019938607 568586027 /nfs/dbraw/zinc/58/60/27/568586027.db2.gz OWAOHIRVBHJHCD-HNNXBMFYSA-N -1 3 407.466 4.169 50 10 HICAHM CCCOCc1cc(CN2CCN(c3ccccc3OC)CC2)c([O-])c2ncccc12 ZINC000006804065 535235810 /nfs/dbraw/zinc/23/58/10/535235810.db2.gz BCDMSRNGQMSMER-UHFFFAOYSA-N -1 3 421.541 4.198 50 10 HICAHM COc1ccc([C@@H](NC(=O)C(C)C)c2cc(Cl)c3cccnc3c2[O-])cc1OC ZINC000000801095 557085244 /nfs/dbraw/zinc/08/52/44/557085244.db2.gz MDXIDWIREKGPHO-LJQANCHMSA-N -1 3 414.889 4.473 50 10 HICAHM [O-]c1cc2c(cc1CN1CCN(Cc3ccc4c(c3)OCO4)CC1)oc1ccccc12 ZINC000025763966 558649159 /nfs/dbraw/zinc/64/91/59/558649159.db2.gz VNFIQRXOVOTJRE-UHFFFAOYSA-N -1 3 416.477 4.338 50 10 HICAHM CC(=O)N1CCC2(CC1)N=C(c1ccc(F)cc1)C[C@@H](c1cc(Cl)ccc1[O-])N2 ZINC000049421435 568450588 /nfs/dbraw/zinc/45/05/88/568450588.db2.gz UTXWFEWUZPTXJN-FQEVSTJZSA-N -1 3 415.896 4.047 50 10 HICAHM [O-]c1c([C@@H](c2ccccn2)N2CCN(c3ccc(F)cc3)CC2)ccc2cccnc21 ZINC000020192733 568593547 /nfs/dbraw/zinc/59/35/47/568593547.db2.gz FZCNGNCIVMTVKL-DEOSSOPVSA-N -1 3 414.484 4.386 50 10 HICAHM COc1ccccc1[C@H]1N=C(c2ccc3c(c2)OCO3)C[C@@H](c2ccccc2[O-])N1 ZINC000053363278 569027582 /nfs/dbraw/zinc/02/75/82/569027582.db2.gz MCGSBSXAMIYDJG-CYFREDJKSA-N -1 3 402.450 4.352 50 10 HICAHM CCc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2O)cc1 ZINC000245311354 569055692 /nfs/dbraw/zinc/05/56/92/569055692.db2.gz NVMAYDQLCQMJDL-DNVJHFABSA-N -1 3 414.461 4.006 50 10 HICAHM COc1cc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccccc4[O-])=NN32)ccc1O ZINC000006721736 569099304 /nfs/dbraw/zinc/09/93/04/569099304.db2.gz NEOSSCDJYFVEOF-KOSHJBKYSA-N -1 3 418.449 4.357 50 10 HICAHM O=C(c1ccco1)c1coc2ccc([O-])c(CN3CCN(c4ccccc4)CC3)c12 ZINC000252494203 569290727 /nfs/dbraw/zinc/29/07/27/569290727.db2.gz NOGCLDTXQYNZLY-UHFFFAOYSA-N -1 3 402.450 4.285 50 10 HICAHM COC(=O)CC1CCN(Cc2c3c(C(=O)c4ccsc4)coc3ccc2[O-])CC1 ZINC000252499010 569387770 /nfs/dbraw/zinc/38/77/70/569387770.db2.gz RTPIHZJLFFFUDZ-UHFFFAOYSA-N -1 3 413.495 4.206 50 10 HICAHM CCN1CCN(Cc2c3c(ccc2[O-])oc(C)c3C(=O)Nc2ccc(C)cc2)CC1 ZINC000019794032 569430002 /nfs/dbraw/zinc/43/00/02/569430002.db2.gz AMIUWHMYRZHTKW-UHFFFAOYSA-N -1 3 407.514 4.145 50 10 HICAHM