smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCOc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1Br ZINC000059136033 195391109 /nfs/dbraw/zinc/39/11/09/195391109.db2.gz BERJYGOTFKOXNU-JLHYYAGUSA-N -1 0 459.296 4.272 40 30 JIEBRM C=CCc1cc(/C=C2\S/C(=N/c3cccc(Cl)c3)NC2=O)cc(OC)c1OCC(=O)[O-] ZINC000059678915 195411618 /nfs/dbraw/zinc/41/16/18/195411618.db2.gz RESLTVHUCGPWQD-ZDLGFXPLSA-N -1 0 458.923 4.432 40 30 JIEBRM COc1cc(/C=C2/S/C(=N\c3cc(Cl)ccc3Cl)NC2=O)ccc1OCC(=O)[O-] ZINC000009323834 521952608 /nfs/dbraw/zinc/95/26/08/521952608.db2.gz HIOJINBSBVYPLN-FRKPEAEDSA-N -1 0 453.303 4.357 40 30 JIEBRM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@H]2c2ccccc2F)cc1OC ZINC000008926805 523550569 /nfs/dbraw/zinc/55/05/69/523550569.db2.gz BIIDEEMQHXJFSZ-QFIPXVFZSA-N -1 0 471.481 4.066 40 30 JIEBRM O=C([O-])c1ccc(Cl)cc1NC=C(C(=O)c1cccc(F)c1)c1nnnn1-c1ccccc1 ZINC000016523755 526369809 /nfs/dbraw/zinc/36/98/09/526369809.db2.gz QQPALCAPCZESFA-CPNJWEJPSA-N -1 0 463.856 4.489 40 30 JIEBRM COc1ccc(C(C)N=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2OC)cc1 ZINC000012562597 556056929 /nfs/dbraw/zinc/05/69/29/556056929.db2.gz FTMCXAWAGSINPN-HZHRSRAPSA-N -1 0 470.507 4.249 40 30 JIEBRM Cc1cc(C=C2C(=O)[N-]C(=O)N(C)C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1 ZINC000026464915 556254720 /nfs/dbraw/zinc/25/47/20/556254720.db2.gz MHCLHIWPNZKBTL-QRVIBDJDSA-N -1 0 454.486 4.477 40 30 JIEBRM O=[N+]([O-])c1ccc(N=NCc2cc(Br)c([O-])c(Br)c2)c([N+](=O)[O-])c1 ZINC000059426237 569603481 /nfs/dbraw/zinc/60/34/81/569603481.db2.gz BCULORVBNWQRQD-OMCISZLKSA-N -1 0 460.038 4.180 40 30 JIEBRM O=C(CSc1nc2ccc(/N=C/c3ccc([O-])c([N+](=O)[O-])c3)cc2s1)NC[C@H]1CCCO1 ZINC000059474842 569604691 /nfs/dbraw/zinc/60/46/91/569604691.db2.gz SNKOYOGGQIXGFY-WPZNHYQYSA-N -1 0 472.548 4.048 40 30 JIEBRM CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](CO)C(=O)[O-])C2=O)cc1OC ZINC000101014584 569779204 /nfs/dbraw/zinc/77/92/04/569779204.db2.gz JWVMHEXNELRSRL-UEIJICEPSA-N -1 0 467.609 4.081 40 30 JIEBRM N#Cc1c2c(sc1NC=C1C(=O)[N-]C(=S)N(c3ccc(F)c(Cl)c3)C1=O)CCCC2 ZINC000109267793 569860519 /nfs/dbraw/zinc/86/05/19/569860519.db2.gz WIGQPTDQMNVJFZ-LCYFTJDESA-N -1 0 460.943 4.035 40 30 JIEBRM CC(C)C[C@@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000118918943 569863500 /nfs/dbraw/zinc/86/35/00/569863500.db2.gz ZPRGIUGLNRKULE-WWFWACCOSA-N -1 0 474.642 4.298 40 30 JIEBRM CC(C)[C@@H](NC(=O)CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)[O-] ZINC000118918812 569863530 /nfs/dbraw/zinc/86/35/30/569863530.db2.gz FFOFTYSLCWUXBX-KGFOLONKSA-N -1 0 487.637 4.436 40 30 JIEBRM COc1ccc(/N=C/c2cc(I)c(OCC(=O)[O-])c(OC)c2)cc1Cl ZINC000165923052 569868044 /nfs/dbraw/zinc/86/80/44/569868044.db2.gz FETQYCYMRSDQJV-DNTJNYDQSA-N -1 0 475.666 4.176 40 30 JIEBRM CCCc1nc(SC(=Cc2ccc(OCc3ccccc3C#N)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408632592 569983862 /nfs/dbraw/zinc/98/38/62/569983862.db2.gz ROPHXPCMSISESK-NDENLUEZSA-N -1 0 450.520 4.434 40 30 JIEBRM C=CCOc1cccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c1 ZINC000225747318 570019583 /nfs/dbraw/zinc/01/95/83/570019583.db2.gz GMRSNOAURSIKFI-UHFFFAOYSA-N -1 0 452.557 4.477 40 30 JIEBRM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc2ccccc2c1 ZINC000408742535 570032685 /nfs/dbraw/zinc/03/26/85/570032685.db2.gz RMYWDNPELGSLJH-BYWZACNXSA-N -1 0 452.333 4.369 40 30 JIEBRM O=C([O-])COc1ccc(/C=C2/SC(=Nc3ccc(Cl)cc3)NC2=O)cc1Br ZINC000408748393 570033248 /nfs/dbraw/zinc/03/32/48/570033248.db2.gz CWQZKKBTRJOUDQ-OVCLIPMQSA-N -1 0 467.728 4.458 40 30 JIEBRM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1C#N ZINC000408780046 570041217 /nfs/dbraw/zinc/04/12/17/570041217.db2.gz QXHDTYDCHQYQND-CIAFOILYSA-N -1 0 487.899 4.466 40 30 JIEBRM C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC ZINC000408814166 570049996 /nfs/dbraw/zinc/04/99/96/570049996.db2.gz OBFLLHZYBJGESF-NTUHNPAUSA-N -1 0 479.703 4.334 40 30 JIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc(OC)c1OCC ZINC000408857101 570056729 /nfs/dbraw/zinc/05/67/29/570056729.db2.gz MSSGGBXTSMKEFT-XSFVSMFZSA-N -1 0 494.544 4.286 40 30 JIEBRM C/N=C1/S/C(=C/c2cc(Br)c(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C(=O)N1C ZINC000408930452 570079721 /nfs/dbraw/zinc/07/97/21/570079721.db2.gz XIIZIMKUPTYKHZ-DEVVXDGISA-N -1 0 491.363 4.267 40 30 JIEBRM O=C([O-])COc1c(Br)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Br ZINC000408931344 570080071 /nfs/dbraw/zinc/08/00/71/570080071.db2.gz KIOYHWIANHAHOC-SSDVNMTOSA-N -1 0 498.171 4.262 40 30 JIEBRM CCOC(=O)[C@H](C)Oc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(CC)C2=O)cc1 ZINC000409061058 570114213 /nfs/dbraw/zinc/11/42/13/570114213.db2.gz ZYIXYWXTGSJMDE-LJGHCASMSA-N -1 0 468.531 4.339 40 30 JIEBRM O=C([O-])COc1c(Br)cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc1Br ZINC000409069329 570117714 /nfs/dbraw/zinc/11/77/14/570117714.db2.gz CMTSZQNNQNEEKS-CNHKJKLMSA-N -1 0 458.062 4.334 40 30 JIEBRM C=CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCC)cc3)C2=O)cc1OC ZINC000409069291 570117726 /nfs/dbraw/zinc/11/77/26/570117726.db2.gz CKHDHHWJMXMILG-RCCKNPSSSA-N -1 0 462.502 4.054 40 30 JIEBRM CCOC(=O)[C@H](C)Oc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(CC)C2=O)cc1 ZINC000409071833 570118501 /nfs/dbraw/zinc/11/85/01/570118501.db2.gz PXCFMYMPBNLDDW-XZIGWEJESA-N -1 0 468.531 4.339 40 30 JIEBRM COc1cccc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409187880 570160977 /nfs/dbraw/zinc/16/09/77/570160977.db2.gz VNTZNWHHYNSFBO-YUMHPJSZSA-N -1 0 490.537 4.438 40 30 JIEBRM COc1cc(/C=N/c2cc(Cl)ccc2C)cc(I)c1OCC(=O)[O-] ZINC000409213099 570170940 /nfs/dbraw/zinc/17/09/40/570170940.db2.gz SIGYLQSBHNPEKP-DNTJNYDQSA-N -1 0 459.667 4.476 40 30 JIEBRM C[C@@H](Oc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)cc1)C(=O)[O-] ZINC000409284163 570191992 /nfs/dbraw/zinc/19/19/92/570191992.db2.gz TXYGQBDUORSTGB-CYBMUJFWSA-N -1 0 472.339 4.191 40 30 JIEBRM Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C(=O)[O-])cc2)o1 ZINC000409291603 570194136 /nfs/dbraw/zinc/19/41/36/570194136.db2.gz YAUBCFXUXFSGHW-UHFFFAOYSA-N -1 0 452.264 4.308 40 30 JIEBRM CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@H](C)C(=O)[O-])c1 ZINC000409303094 570197250 /nfs/dbraw/zinc/19/72/50/570197250.db2.gz LJFYVZJUVHGDJB-CQSZACIVSA-N -1 0 472.339 4.236 40 30 JIEBRM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000409319418 570200866 /nfs/dbraw/zinc/20/08/66/570200866.db2.gz FVWGLGDYDQWZAW-UHFFFAOYSA-N -1 0 465.691 4.261 40 30 JIEBRM CN1c2ccccc2C(C)(C)[C@@]12CC(c1ccc3c(c1)S(=O)(=O)c1ccccc1/C3=N\[O-])=NO2 ZINC000012618334 195055853 /nfs/dbraw/zinc/05/58/53/195055853.db2.gz GBEJJRQYAFJIPW-DHJMZRGKSA-N -1 0 473.554 4.308 40 30 JIEBRM CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Cl)c1OCC(=O)[O-] ZINC000059106042 195389050 /nfs/dbraw/zinc/38/90/50/195389050.db2.gz TXHLTDUZVYRRIH-CXUHLZMHSA-N -1 0 450.875 4.233 40 30 JIEBRM C#CCOc1c(CC=C)cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1OC ZINC000059136395 195391688 /nfs/dbraw/zinc/39/16/88/195391688.db2.gz OABUUCWSLIDRPT-GHRIWEEISA-N -1 0 450.491 4.246 40 30 JIEBRM C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CC(C)C)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000012873934 518352545 /nfs/dbraw/zinc/35/25/45/518352545.db2.gz DXDKYFIPLDXNTI-FXCIXVSWSA-N -1 0 498.664 4.302 40 30 JIEBRM CCCCCCO[C@@H]1Oc2ccc([N+](=O)[O-])cc2C(=O)C1=CNc1ccc(C(=O)[O-])c(O)c1 ZINC000016638196 520100520 /nfs/dbraw/zinc/10/05/20/520100520.db2.gz CMYDGBUCZNGKMD-IUZFBFHQSA-N -1 0 456.451 4.493 40 30 JIEBRM COc1cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2c2ccccc2)ccc1OCC#N ZINC000013914573 555646297 /nfs/dbraw/zinc/64/62/97/555646297.db2.gz WERHPLNYFCMCTN-QNGOZBTKSA-N -1 0 453.454 4.130 40 30 JIEBRM CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1C=NC(=S)Nc1c(CC)cccc1CC ZINC000016958444 556189163 /nfs/dbraw/zinc/18/91/63/556189163.db2.gz OSSLYUMHLCFWGA-XDJHFCHBSA-N -1 0 450.564 4.359 40 30 JIEBRM C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1c([O-])c2ccccc2n(-c2ccccc2)c1=O ZINC000100643599 569766026 /nfs/dbraw/zinc/76/60/26/569766026.db2.gz BZZMOWVGPVWBNH-ZVHZXABRSA-N -1 0 459.418 4.349 40 30 JIEBRM CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](CCC(N)=O)C(=O)[O-])C2=O)cc1 ZINC000101014864 569779305 /nfs/dbraw/zinc/77/93/05/569779305.db2.gz WYLCPXOTGCYINL-AQRXXJNJSA-N -1 0 478.636 4.346 40 30 JIEBRM Cc1ccc(S(=O)(=O)N=C2C=C(Nc3ccc(C(=O)[O-])cc3)C(=O)c3ccccc32)c(C)c1 ZINC000102629387 569814658 /nfs/dbraw/zinc/81/46/58/569814658.db2.gz AYKJMDDEPNHFNO-MEFGMAGPSA-N -1 0 460.511 4.372 40 30 JIEBRM COc1cc(C=C2SC(=N)C(c3nccs3)=C2[O-])cc(Br)c1OCC#N ZINC000108971373 569860044 /nfs/dbraw/zinc/86/00/44/569860044.db2.gz CMRKXZGNROJRTG-HMWDARKLSA-N -1 0 450.339 4.234 40 30 JIEBRM CSCC[C@@H](NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000118934127 569864071 /nfs/dbraw/zinc/86/40/71/569864071.db2.gz ANTSSEGIZVIIFB-PESDCFIISA-N -1 0 492.682 4.005 40 30 JIEBRM C=CCSc1nnc([N-]S(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)s1 ZINC000225808890 570022937 /nfs/dbraw/zinc/02/29/37/570022937.db2.gz OGOMZDIOLKYMNV-UHFFFAOYSA-N -1 0 484.694 4.355 40 30 JIEBRM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccccc1C#N ZINC000408786328 570043321 /nfs/dbraw/zinc/04/33/21/570043321.db2.gz PNBDTFUHTQLNKF-YDZHTSKRSA-N -1 0 481.508 4.429 40 30 JIEBRM C=CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1OCC ZINC000408797008 570044536 /nfs/dbraw/zinc/04/45/36/570044536.db2.gz FKNKPIYUSRPGJL-LFIBNONCSA-N -1 0 471.307 4.079 40 30 JIEBRM C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)ccc3C)C2=O)cc1OCC ZINC000408806943 570047792 /nfs/dbraw/zinc/04/77/92/570047792.db2.gz NPQCEDJCMODUFU-GZTJUZNOSA-N -1 0 452.894 4.034 40 30 JIEBRM C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc1OCC ZINC000408812646 570049608 /nfs/dbraw/zinc/04/96/08/570049608.db2.gz MFCFWUMWYBWHHI-GXDHUFHOSA-N -1 0 459.285 4.071 40 30 JIEBRM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OC)c1OCC ZINC000408989797 570093629 /nfs/dbraw/zinc/09/36/29/570093629.db2.gz MDFGINBGJXQRDQ-WQRHYEAKSA-N -1 0 454.910 4.451 40 30 JIEBRM C#CCOc1c(Br)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc1CC=C ZINC000408994391 570095101 /nfs/dbraw/zinc/09/51/01/570095101.db2.gz ZJWDBPGUFYSOOB-ZHZULCJRSA-N -1 0 493.357 4.418 40 30 JIEBRM COCCCN1C(=O)/C(=C/c2ccc(O[C@H](C)C(=O)[O-])c(OC)c2)SC1=Nc1ccccc1 ZINC000409009642 570099080 /nfs/dbraw/zinc/09/90/80/570099080.db2.gz HHKPPKQWIBROAM-GTHYZECWSA-N -1 0 470.547 4.188 40 30 JIEBRM C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=S)N(c4ccc(OC)cc4)C3=O)c2C)cc1 ZINC000409019519 570102543 /nfs/dbraw/zinc/10/25/43/570102543.db2.gz JNZKNXNTTFNYID-LFVJCYFKSA-N -1 0 487.581 4.499 40 30 JIEBRM C#CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc1OCC ZINC000409068073 570117158 /nfs/dbraw/zinc/11/71/58/570117158.db2.gz FPAMGKTZSQYOGS-NBVRZTHBSA-N -1 0 464.905 4.146 40 30 JIEBRM COc1cc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)cc1OCC(=O)[O-] ZINC000409068557 570117309 /nfs/dbraw/zinc/11/73/09/570117309.db2.gz HDCZISFXKAJMFB-QPJQQBGISA-N -1 0 492.204 4.294 40 30 JIEBRM O=C([O-])CCN1C2=C(C(=O)CCC2)C(c2ccc(O)c(Br)c2)C2=C1CCCC2=O ZINC000409069036 570117603 /nfs/dbraw/zinc/11/76/03/570117603.db2.gz UINAZQJPKUJMCN-UHFFFAOYSA-N -1 0 460.324 4.043 40 30 JIEBRM C=CCc1cc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc(OC)c1OC ZINC000409073332 570119043 /nfs/dbraw/zinc/11/90/43/570119043.db2.gz GYWPLUCBPZRODI-UHFFFAOYSA-N -1 0 465.546 4.320 40 30 JIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)c(Cl)c3)C2=O)cc(OCC)c1O ZINC000409233198 570178588 /nfs/dbraw/zinc/17/85/88/570178588.db2.gz RUIKMCPGTXSHTN-LICLKQGHSA-N -1 0 456.951 4.313 40 30 JIEBRM CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c([O-])c([N+](=O)[O-])c1 ZINC000409279603 570190808 /nfs/dbraw/zinc/19/08/08/570190808.db2.gz IFDGRBYWGFJWJO-UHFFFAOYSA-N -1 0 465.691 4.432 40 30 JIEBRM CCOc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc([N+](=O)[O-])c1OCC(=O)[O-] ZINC000409284609 570192169 /nfs/dbraw/zinc/19/21/69/570192169.db2.gz VCAFBYCXTKLYFZ-UHFFFAOYSA-N -1 0 494.504 4.097 40 30 JIEBRM COc1cc(Cl)cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c1OCC(=O)[O-] ZINC000409289199 570193411 /nfs/dbraw/zinc/19/34/11/570193411.db2.gz FHSFZNKMMLHJAE-UHFFFAOYSA-N -1 0 469.925 4.452 40 30 JIEBRM C[C@@H](Oc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cc1[N+](=O)[O-])C(=O)[O-] ZINC000409292533 570194329 /nfs/dbraw/zinc/19/43/29/570194329.db2.gz UPLFKKLIEWXBFF-OAHLLOKOSA-N -1 0 498.451 4.452 40 30 JIEBRM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)[O-])cc1 ZINC000409319105 570200805 /nfs/dbraw/zinc/20/08/05/570200805.db2.gz AGFWFPXRTNXISB-ZIAGYGMSSA-N -1 0 472.339 4.407 40 30 JIEBRM C=CCn1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)c2ccccc21 ZINC000016138515 519276134 /nfs/dbraw/zinc/27/61/34/519276134.db2.gz CVLFCNRSVHMFMP-WQRHYEAKSA-N -1 0 450.292 4.256 40 30 JIEBRM O=C([O-])c1ccc(COc2ccc(CN=Nc3ccc([N+](=O)[O-])cn3)cc2Br)cc1 ZINC000033683159 526369164 /nfs/dbraw/zinc/36/91/64/526369164.db2.gz LQSSTSKBBYBFSR-RMORIDSASA-N -1 0 471.267 4.476 40 30 JIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(OCC)c3)C2=O)cc(OCC)c1OC ZINC000013371382 555392313 /nfs/dbraw/zinc/39/23/13/555392313.db2.gz MEPSRCKOADOGQI-DEDYPNTBSA-N -1 0 466.559 4.052 40 30 JIEBRM C#CCOc1c(Cl)cc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1OC ZINC000059599745 569607223 /nfs/dbraw/zinc/60/72/23/569607223.db2.gz HBMMDVYZAIUGCU-DLIIZKKJSA-N -1 0 456.907 4.293 40 30 JIEBRM O=C([N-]c1n[nH]c(=S)[nH]1)C(=O)[C@@H](C(=O)c1ccc2ccccc2c1)[C@@H]1OC(=O)c2ccccc21 ZINC000073353191 569704422 /nfs/dbraw/zinc/70/44/22/569704422.db2.gz VFDIEXPTWUSPAD-YLJYHZDGSA-N -1 0 472.482 4.188 40 30 JIEBRM CCCCCCCC/C=C/CCCCCCCC(=O)ON1C(=O)C[C@H](S(=O)(=O)[O-])C1=O ZINC000076945716 569704680 /nfs/dbraw/zinc/70/46/80/569704680.db2.gz LFZDKQJJMZRWMV-YXBWYFRISA-N -1 0 459.605 4.497 40 30 in-vitro JIEBRM CCN1C(=O)/C(=C\c2cc(Br)c(O)c(OC)c2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000035656710 569706009 /nfs/dbraw/zinc/70/60/09/569706009.db2.gz XZHNCGPXGSINMI-CFDPHTCUSA-N -1 0 477.336 4.485 40 30 JIEBRM CSCC[C@H](NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000118918785 569863504 /nfs/dbraw/zinc/86/35/04/569863504.db2.gz ANTSSEGIZVIIFB-BMPYYZBJSA-N -1 0 492.682 4.005 40 30 JIEBRM CC(C)[C@@H](NC(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)[O-] ZINC000118918814 569863523 /nfs/dbraw/zinc/86/35/23/569863523.db2.gz FFOFTYSLCWUXBX-UKLWLDJOSA-N -1 0 487.637 4.436 40 30 JIEBRM CN(C)c1nc(=NN=Cc2ccc(-c3ccc(C(=O)[O-])cc3)o2)nc(Nc2ccc(F)cc2)[nH]1 ZINC000408721308 570026843 /nfs/dbraw/zinc/02/68/43/570026843.db2.gz OJNFQEUKWXLXFY-DHRITJCHSA-N -1 0 461.457 4.225 40 30 JIEBRM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccc2ccccc21 ZINC000408743670 570032933 /nfs/dbraw/zinc/03/29/33/570032933.db2.gz WXOXFZYWBRMNFA-UXHMZNKVSA-N -1 0 452.333 4.369 40 30 JIEBRM CN1C(=O)/C(=C/c2ccc(OCC#N)c(Br)c2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000408792698 570044073 /nfs/dbraw/zinc/04/40/73/570044073.db2.gz BZRBUXHJISKEOK-RVIYGNEXSA-N -1 0 472.320 4.283 40 30 JIEBRM C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)cc1OCC ZINC000408815257 570050298 /nfs/dbraw/zinc/05/02/98/570050298.db2.gz QTZVNFKUQYAXFL-XNTDXEJSSA-N -1 0 473.312 4.379 40 30 JIEBRM COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCC(=O)[O-])c(Br)c2)S1 ZINC000408878451 570062025 /nfs/dbraw/zinc/06/20/25/570062025.db2.gz AVJGXMLLEUDTMR-APSNUPSMSA-N -1 0 497.754 4.466 40 30 JIEBRM O=C([O-])c1cccc(COc2ccc(CN=Nc3ccc([N+](=O)[O-])cn3)cc2Br)c1 ZINC000408908295 570071455 /nfs/dbraw/zinc/07/14/55/570071455.db2.gz BLMJHLXUDAEISH-RMORIDSASA-N -1 0 471.267 4.476 40 30 JIEBRM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OCC)c1OC ZINC000408986437 570092512 /nfs/dbraw/zinc/09/25/12/570092512.db2.gz CILOCWHBAFXTSM-WQRHYEAKSA-N -1 0 454.910 4.451 40 30 JIEBRM Cc1nnc(Sc2ccc(/C=C3\SC(=Nc4ccc(C(=O)[O-])cc4)NC3=O)cc2[N+](=O)[O-])s1 ZINC000408989177 570093400 /nfs/dbraw/zinc/09/34/00/570093400.db2.gz HECOBFLYLFYFOC-SXGWCWSVSA-N -1 0 499.555 4.496 40 30 JIEBRM CCN1C(=O)/C(=C/c2ccc(O[C@H](C)C(=O)[O-])c(OC)c2)SC1=Nc1ccc(N(C)C)cc1 ZINC000409020577 570102838 /nfs/dbraw/zinc/10/28/38/570102838.db2.gz QROVKGPAJOZZLC-AHTBGLLYSA-N -1 0 469.563 4.237 40 30 JIEBRM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(C#N)cc4)o3)C2=O)c(OCC)c1 ZINC000409024063 570103851 /nfs/dbraw/zinc/10/38/51/570103851.db2.gz SYKLATHFHJIKBJ-DEDYPNTBSA-N -1 0 471.469 4.282 40 30 JIEBRM COCc1cc(C)nc(N=NCc2cc(Br)c([O-])c(Br)c2)c1C#N ZINC000254858990 570106406 /nfs/dbraw/zinc/10/64/06/570106406.db2.gz ZONWXMJRDOQLST-UHFFFAOYSA-N -1 0 454.122 4.085 40 30 JIEBRM C#CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)cc1OCC ZINC000409066129 570116493 /nfs/dbraw/zinc/11/64/93/570116493.db2.gz JZVLYTGDGGNUCV-XMHGGMMESA-N -1 0 478.932 4.454 40 30 JIEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc1 ZINC000409189877 570161649 /nfs/dbraw/zinc/16/16/49/570161649.db2.gz UMOIXDUAECQENN-RCCKNPSSSA-N -1 0 464.518 4.101 40 30 JIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc(OC)c1OC ZINC000409252507 570186155 /nfs/dbraw/zinc/18/61/55/570186155.db2.gz SHMXFDPSJJKWKI-LICLKQGHSA-N -1 0 476.476 4.282 40 30 JIEBRM C[C@@H](Oc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1)C(=O)[O-] ZINC000409307598 570198455 /nfs/dbraw/zinc/19/84/55/570198455.db2.gz VQCWUQQUFBFWCU-OAHLLOKOSA-N -1 0 464.478 4.087 40 30 JIEBRM CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)[O-])cc1 ZINC000409309006 570198784 /nfs/dbraw/zinc/19/87/84/570198784.db2.gz ZYYRJUUCBXUMRC-CYBMUJFWSA-N -1 0 458.312 4.017 40 30 JIEBRM C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc(OCC)c1OCC(=O)OC ZINC000059135618 195390367 /nfs/dbraw/zinc/39/03/67/195390367.db2.gz USOVARSGLRIJGX-XDHOZWIPSA-N -1 0 482.464 4.011 40 30 JIEBRM CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=O)C(=C(C)O)C([O-])=C[C@]1(Sc1ccccc1)O2 ZINC000001768137 553986219 /nfs/dbraw/zinc/98/62/19/553986219.db2.gz LSOAAVNSTUDKDD-DNQXCXABSA-N -1 0 454.500 4.121 40 30 JIEBRM C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccc(C(=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000059566470 569606882 /nfs/dbraw/zinc/60/68/82/569606882.db2.gz BYYCDBFXZDDWCT-MSIOFZDNSA-N -1 0 458.474 4.060 40 30 JIEBRM [O-]N=C(CC(O)(C(F)(F)Cl)C(F)(F)Cl)CC(O)(C(F)(F)Cl)C(F)(F)Cl ZINC000073313063 569704348 /nfs/dbraw/zinc/70/43/48/569704348.db2.gz RFBJFEPPFAZMQR-UHFFFAOYSA-N -1 0 470.955 4.385 40 30 JIEBRM CCCCCCCCOc1c(Br)cc(C=C2C(=O)[N-]C(=O)NC2=O)cc1OCC ZINC000107820649 569857509 /nfs/dbraw/zinc/85/75/09/569857509.db2.gz PICJSHJPWFWESR-UHFFFAOYSA-N -1 0 467.360 4.337 40 30 JIEBRM C=CCN1C(=O)[N-]C(=O)/C(=C/c2cccc(OC)c2OCc2ccc(Cl)cc2Cl)C1=O ZINC000113830972 569862096 /nfs/dbraw/zinc/86/20/96/569862096.db2.gz GKFAOTSEJCACKF-YBEGLDIGSA-N -1 0 461.301 4.229 40 30 JIEBRM CC[C@@H](C)[C@H](NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000118918883 569863487 /nfs/dbraw/zinc/86/34/87/569863487.db2.gz HXJDIWPGVZIJFH-FXQMZRGLSA-N -1 0 474.642 4.298 40 30 JIEBRM CC[C@H](C)[C@H](NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000118918885 569863526 /nfs/dbraw/zinc/86/35/26/569863526.db2.gz HXJDIWPGVZIJFH-SRIXHTJUSA-N -1 0 474.642 4.298 40 30 JIEBRM C=CCn1c(Sc2ccc([N+](=O)[O-])cc2C=O)nnc1-c1cc(Br)ccc1[O-] ZINC000408602188 569969429 /nfs/dbraw/zinc/96/94/29/569969429.db2.gz AYLLRWAPSOMJBM-UHFFFAOYSA-N -1 0 461.297 4.471 40 30 JIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OCC#N ZINC000408772678 570039263 /nfs/dbraw/zinc/03/92/63/570039263.db2.gz QJGOQVATXHMGGK-XDHOZWIPSA-N -1 0 494.345 4.363 40 30 JIEBRM CN1C(=O)/C(=C/c2cc(Br)ccc2OCC#N)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000408788553 570043607 /nfs/dbraw/zinc/04/36/07/570043607.db2.gz LCCZXTPTUMHLQL-RVIYGNEXSA-N -1 0 472.320 4.283 40 30 JIEBRM C#CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)ccc3C)C2=O)cc1OCC ZINC000408808621 570048415 /nfs/dbraw/zinc/04/84/15/570048415.db2.gz MSFQYVOJAVVUBB-GZTJUZNOSA-N -1 0 497.345 4.143 40 30 JIEBRM C=CCc1cc(/C=N\c2ccccc2I)cc(OC)c1OCC(=O)[O-] ZINC000408820328 570051708 /nfs/dbraw/zinc/05/17/08/570051708.db2.gz WVAYDYHXLAAGHX-NHDPSOOVSA-N -1 0 451.260 4.242 40 30 JIEBRM CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)ccc1OCC#N ZINC000408855392 570056446 /nfs/dbraw/zinc/05/64/46/570056446.db2.gz MJQXQHYBRKXCSN-JLHYYAGUSA-N -1 0 476.341 4.126 40 30 JIEBRM C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OCCCC)cc3)C2=O)cc1Br ZINC000408901148 570068595 /nfs/dbraw/zinc/06/85/95/570068595.db2.gz WIAGOMREXXRHAD-RGEXLXHISA-N -1 0 497.345 4.306 40 30 JIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OCC ZINC000408902793 570069559 /nfs/dbraw/zinc/06/95/59/570069559.db2.gz LICVMQBPAJVEME-LDADJPATSA-N -1 0 485.334 4.251 40 30 JIEBRM COc1cc(/C=N\c2ccccc2Br)cc(I)c1OCC(=O)[O-] 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C[C@@H](Oc1cccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)c1)C(=O)[O-] ZINC000409291933 570194155 /nfs/dbraw/zinc/19/41/55/570194155.db2.gz YXTHFIJWBVCHJO-CYBMUJFWSA-N -1 0 472.339 4.191 40 30 JIEBRM CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O[C@H](C)C(=O)[O-] ZINC000409294232 570194785 /nfs/dbraw/zinc/19/47/85/570194785.db2.gz ANUJRCSSUTXBAK-LLVKDONJSA-N -1 0 478.730 4.109 40 30 JIEBRM C[C@H](Oc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)c2ccccc2nc1-c1cc2ccccc2o1)C(=O)[O-] ZINC000409295971 570195272 /nfs/dbraw/zinc/19/52/72/570195272.db2.gz PRTCQLWDUFEHOZ-HNNXBMFYSA-N -1 0 498.451 4.452 40 30 JIEBRM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)[O-])cc1 ZINC000409300974 570196655 /nfs/dbraw/zinc/19/66/55/570196655.db2.gz BQFIUZAGWLVQRY-CYBMUJFWSA-N -1 0 458.312 4.018 40 30 JIEBRM CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)[O-])c2ccccc12 ZINC000409302009 570197036 /nfs/dbraw/zinc/19/70/36/570197036.db2.gz DWESCBRCZLPGMQ-UHFFFAOYSA-N -1 0 467.323 4.204 40 30 JIEBRM 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40 30 JIEBRM CCOC(=O)Cn1c(C)c(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)c2ccccc21 ZINC000409057853 570112710 /nfs/dbraw/zinc/11/27/10/570112710.db2.gz WVSGJDOMELOCIE-SPILWYROSA-N -1 0 477.542 4.445 40 30 JIEBRM CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Br)c1OCC(=O)[O-] ZINC000409066378 570116508 /nfs/dbraw/zinc/11/65/08/570116508.db2.gz OKFUYQUWYACWCS-UHFFFAOYSA-N -1 0 490.350 4.012 40 30 JIEBRM CCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(OCC(=O)[O-])c(OC)c2)C2=C1CCCC2=O ZINC000409072127 570118645 /nfs/dbraw/zinc/11/86/45/570118645.db2.gz IJBVZCNFXQQVLU-UHFFFAOYSA-N -1 0 459.926 4.245 40 30 JIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(C)C)cc3)C2=O)cc(OC)c1OC ZINC000409223299 570175144 /nfs/dbraw/zinc/17/51/44/570175144.db2.gz YTJIWKLQLKRQTF-DEDYPNTBSA-N -1 0 450.560 4.387 40 30 JIEBRM CCc1cc(Br)ccc1N1C(=O)[N-]C(=O)C(=CNc2sc3c(c2C#N)CCC3)C1=O ZINC000408531569 570188132 /nfs/dbraw/zinc/18/81/32/570188132.db2.gz ONCOZKJRMTZHIY-XNTDXEJSSA-N -1 0 485.363 4.012 40 30 JIEBRM 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CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CN1[C@@H](C)C(=O)[O-] ZINC000096111493 560061465 /nfs/dbraw/zinc/06/14/65/560061465.db2.gz WCFJCDWCDZAMPA-AAIDRDNSSA-N -1 0 461.942 4.058 40 30 biogenic,in-vitro JIEBRM C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)[O-])[C@H](C)CC)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000059485558 569605279 /nfs/dbraw/zinc/60/52/79/569605279.db2.gz INPMONBEAXDEKQ-UWWHAPNTSA-N -1 0 498.664 4.302 40 30 JIEBRM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)ccc1OCC#N ZINC000059861114 569608016 /nfs/dbraw/zinc/60/80/16/569608016.db2.gz QFZLVGLGMUTYCV-XNTDXEJSSA-N -1 0 470.279 4.175 40 30 JIEBRM O=S(=O)([O-])C1(F)C(F)(F)C(F)(F)C(F)(C(F)(F)C(F)(F)F)C(F)(F)C1(F)F ZINC000095681834 569728616 /nfs/dbraw/zinc/72/86/16/569728616.db2.gz ICKAEAFPESRWOT-UHFFFAOYSA-N -1 0 462.130 4.001 40 30 JIEBRM COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4ccccc4C(N)=O)c3=O)n2)cc1 ZINC000100341419 569757728 /nfs/dbraw/zinc/75/77/28/569757728.db2.gz 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C=CCc1cc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc(OCC)c1O ZINC000409075519 570119846 /nfs/dbraw/zinc/11/98/46/570119846.db2.gz WONKIUTVTGLQLS-UHFFFAOYSA-N -1 0 465.546 4.408 40 30 JIEBRM C=CCOc1c(CC=C)cc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc1OC ZINC000409075578 570119856 /nfs/dbraw/zinc/11/98/56/570119856.db2.gz XESHWGBIUKFLLO-UHFFFAOYSA-N -1 0 477.557 4.487 40 30 JIEBRM C=CCc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(OC)c1OCc1ccc(F)cc1 ZINC000409122968 570136594 /nfs/dbraw/zinc/13/65/94/570136594.db2.gz CUDKOPVEXQICEE-YBFXNURJSA-N -1 0 457.479 4.263 40 30 JIEBRM N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])C1=O ZINC000409171568 570155044 /nfs/dbraw/zinc/15/50/44/570155044.db2.gz DRJNTRHJSGZBJY-GIDUJCDVSA-N -1 0 460.265 4.171 40 30 JIEBRM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc1Cl ZINC000409192480 570162429 /nfs/dbraw/zinc/16/24/29/570162429.db2.gz XTLJWNARBWSSAF-CPNJWEJPSA-N -1 0 496.947 4.202 40 30 JIEBRM COc1cccc(/C=C2\SC(=Nc3ccccc3)N(C[C@@H]3CCCO3)C2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409232158 570178149 /nfs/dbraw/zinc/17/81/49/570178149.db2.gz HFIBESBPZRJJLW-GTFBCQIPSA-N -1 0 482.558 4.330 40 30 JIEBRM Cc1cc(N2C(=O)[N-]C(=O)C(=CNc3sc4c(c3C#N)CCCC4)C2=O)c(C)cc1Br ZINC000408533950 570189222 /nfs/dbraw/zinc/18/92/22/570189222.db2.gz PQANOXQYRWACCI-XNTDXEJSSA-N -1 0 499.390 4.457 40 30 JIEBRM O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1cccc2ccccc21 ZINC000408537637 570190906 /nfs/dbraw/zinc/19/09/06/570190906.db2.gz WLBQMNSYLNFXIQ-QGZVFWFLSA-N -1 0 483.265 4.046 40 30 JIEBRM COc1cccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c1O[C@H](C)C(=O)[O-] ZINC000409289616 570193440 /nfs/dbraw/zinc/19/34/40/570193440.db2.gz HHHSPVVZAJZIGU-CYBMUJFWSA-N -1 0 488.338 4.025 40 30 JIEBRM COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(OC)c([O-])c([N+](=O)[O-])c3)cc21 ZINC000409299081 570196161 /nfs/dbraw/zinc/19/61/61/570196161.db2.gz QROFMTOXGIQWBK-UHFFFAOYSA-N -1 0 486.440 4.323 40 30 JIEBRM COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC(C)c2ccccc2OC)cc1 ZINC000012621823 195057297 /nfs/dbraw/zinc/05/72/97/195057297.db2.gz KSXDKHYBJNDITE-HZHRSRAPSA-N -1 0 470.507 4.249 40 30 JIEBRM C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(OCC)c1OC ZINC000059104617 195387884 /nfs/dbraw/zinc/38/78/84/195387884.db2.gz ICNILNZKZMXIOE-LICLKQGHSA-N -1 0 450.447 4.058 40 30 JIEBRM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c(Br)cc1OCC#N ZINC000059135260 195389918 /nfs/dbraw/zinc/38/99/18/195389918.db2.gz OMXZPODBHMPZET-RIYZIHGNSA-N -1 0 474.242 4.006 40 30 JIEBRM CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1OCC(=O)[O-] ZINC000409050198 195498811 /nfs/dbraw/zinc/49/88/11/195498811.db2.gz SLMWFYIERAVBPI-FPQMYIDKSA-N -1 0 485.150 4.025 40 30 JIEBRM CN1c2ccccc2C(C)(C)[C@]12CC(c1ccc3c(c1)S(=O)(=O)c1ccccc1/C3=N\[O-])=NO2 ZINC000102908582 130384583 /nfs/dbraw/zinc/38/45/83/130384583.db2.gz GBEJJRQYAFJIPW-GAPOMRBKSA-N -1 0 473.554 4.308 40 30 JIEBRM C/N=C1\S/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)c(Br)c2)C(=O)N1C ZINC000015227064 518574486 /nfs/dbraw/zinc/57/44/86/518574486.db2.gz QIPVOQXRHPDYAT-SOPDTMHMSA-N -1 0 461.337 4.258 40 30 JIEBRM Cc1[n-]n(-c2cccc(C(F)(F)F)c2)c(=O)c1N=Nc1ccc(OC(F)F)cc1[N+](=O)[O-] ZINC000013303924 520894332 /nfs/dbraw/zinc/89/43/32/520894332.db2.gz QCRYCVMSVMJPIB-MYYYXRDXSA-N -1 0 457.315 4.406 40 30 JIEBRM Cc1ccc(S(=O)(=O)N/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2[O-])cc1 ZINC000016310062 525513223 /nfs/dbraw/zinc/51/32/23/525513223.db2.gz WHYXZHNFAHHZOR-YDZHTSKRSA-N -1 0 459.911 4.165 40 30 JIEBRM Cc1c(C#N)c2nc3ccccc3n2c(O)c1C=C1C(=O)[N-]N(c2ccc(Cl)c(Cl)c2)C1=O ZINC000016249443 525534191 /nfs/dbraw/zinc/53/41/91/525534191.db2.gz JOTWVGXWDVCJPX-NTEUORMPSA-N -1 0 478.295 4.141 40 30 JIEBRM COc1ccc2nccc(C=C3[C@H](OC([O-])=NS(=O)(=O)c4ccc(C)cc4)C4CCN3CC4)c2c1 ZINC000013163154 555360687 /nfs/dbraw/zinc/36/06/87/555360687.db2.gz OFIIMZVENHMHMA-JIOFHBDDSA-N -1 0 493.585 4.306 40 30 JIEBRM C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000014133405 555701537 /nfs/dbraw/zinc/70/15/37/555701537.db2.gz SQFRSPCVVWXLGY-UHFFFAOYSA-N -1 0 452.536 4.035 40 30 JIEBRM C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)[O-])[C@@H](C)CC)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000012876192 556121902 /nfs/dbraw/zinc/12/19/02/556121902.db2.gz INPMONBEAXDEKQ-KYIOPXBZSA-N -1 0 498.664 4.302 40 30 JIEBRM C=CCc1cc(/C=C2\S/C(=N/c3ccc(C)c(C)c3)NC2=O)cc(OC)c1OCC(=O)[O-] ZINC000059678535 569607469 /nfs/dbraw/zinc/60/74/69/569607469.db2.gz PCQSCRKPXZZCPF-NDENLUEZSA-N -1 0 452.532 4.396 40 30 JIEBRM O=C([N-]c1n[nH]c(=S)[nH]1)C(=O)[C@H](C(=O)c1ccc2ccccc2c1)[C@H]1OC(=O)c2ccccc21 ZINC000073353188 569704350 /nfs/dbraw/zinc/70/43/50/569704350.db2.gz VFDIEXPTWUSPAD-PXNSSMCTSA-N -1 0 472.482 4.188 40 30 JIEBRM CC(=O)/C(=C\c1ccc2c(c1)OCO2)C(=O)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O ZINC000100068019 569752314 /nfs/dbraw/zinc/75/23/14/569752314.db2.gz QZSQTFKMHNQKIK-DEDYPNTBSA-N -1 0 453.450 4.280 40 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463.630 4.306 40 30 JIEBRM C=CCSc1nnc([N-]S(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)s1 ZINC000225803199 570022464 /nfs/dbraw/zinc/02/24/64/570022464.db2.gz GUTJKKDUGWXLIF-UHFFFAOYSA-N -1 0 484.694 4.211 40 30 JIEBRM C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1Br ZINC000408788272 570043506 /nfs/dbraw/zinc/04/35/06/570043506.db2.gz BWTKDHHKAAENBA-LMCHCYRTSA-N -1 0 471.332 4.393 40 30 JIEBRM C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC ZINC000408805687 570047338 /nfs/dbraw/zinc/04/73/38/570047338.db2.gz BRYOFIMRJKDZSM-CXUHLZMHSA-N -1 0 459.285 4.071 40 30 JIEBRM C=CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2cccc(Cl)c2)C1=O ZINC000408807195 570048052 /nfs/dbraw/zinc/04/80/52/570048052.db2.gz KOKXVYWKVWTWBM-MHWRWJLKSA-N -1 0 461.699 4.334 40 30 JIEBRM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cc(Cl)ccc3C)C2=O)cc1Br ZINC000408808913 570048507 /nfs/dbraw/zinc/04/85/07/570048507.db2.gz GKFPEXCVPFMUJS-OQLLNIDSSA-N -1 0 473.710 4.089 40 30 JIEBRM C=CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=S)N(c2ccc(C)c(C)c2)C1=O ZINC000408812056 570049378 /nfs/dbraw/zinc/04/93/78/570049378.db2.gz NKQLOAVEABSTEC-LDADJPATSA-N -1 0 471.376 4.462 40 30 JIEBRM O=C(NCc1ccco1)c1c(/N=C\c2cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000408850602 570055371 /nfs/dbraw/zinc/05/53/71/570055371.db2.gz PCLSYGZNJGHVCU-RMORIDSASA-N -1 0 470.463 4.423 40 30 JIEBRM CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(CC)C2=O)ccc1OCC#N ZINC000409058048 570112832 /nfs/dbraw/zinc/11/28/32/570112832.db2.gz SAWMKWNZSYMQOQ-SQJAOTTLSA-N -1 0 451.504 4.310 40 30 JIEBRM CCOC(=O)[C@@H](C)Oc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(CC)C2=O)cc1 ZINC000409061059 570114227 /nfs/dbraw/zinc/11/42/27/570114227.db2.gz ZYIXYWXTGSJMDE-QIDHGWARSA-N -1 0 468.531 4.339 40 30 JIEBRM CN1C(=O)/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000409065992 570116386 /nfs/dbraw/zinc/11/63/86/570116386.db2.gz GPBZLLHLCDTANG-HBVQVORYSA-N -1 0 462.281 4.289 40 30 JIEBRM 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O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1cccc(Br)c1 ZINC000408535649 570190088 /nfs/dbraw/zinc/19/00/88/570190088.db2.gz OIUQHEJKMMKVPR-CQSZACIVSA-N -1 0 454.202 4.069 40 30 JIEBRM Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)[O-])c(Cl)c1 ZINC000409285445 570192398 /nfs/dbraw/zinc/19/23/98/570192398.db2.gz XDPILGHOARBOJL-UHFFFAOYSA-N -1 0 485.121 4.120 40 30 JIEBRM CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@@H](C)C(=O)[O-])c1 ZINC000409303091 570197242 /nfs/dbraw/zinc/19/72/42/570197242.db2.gz LJFYVZJUVHGDJB-AWEZNQCLSA-N -1 0 472.339 4.236 40 30 JIEBRM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c([O-])c([N+](=O)[O-])c1 ZINC000409318666 570200692 /nfs/dbraw/zinc/20/06/92/570200692.db2.gz WUWVUDYBUSELPE-UHFFFAOYSA-N -1 0 465.691 4.261 40 30 JIEBRM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@@H](C)C(=O)[O-])c1 ZINC000409325245 570201910 /nfs/dbraw/zinc/20/19/10/570201910.db2.gz YEIYFQZRHOWMBU-KBPBESRZSA-N -1 0 472.339 4.407 40 30 JIEBRM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCC#N 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554058918 /nfs/dbraw/zinc/05/89/18/554058918.db2.gz NKYOJBBRMZTCMP-UHFFFAOYSA-N -1 0 453.922 4.240 40 30 JIEBRM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@@H]2c2ccccc2F)cc1OC ZINC000008926804 554824006 /nfs/dbraw/zinc/82/40/06/554824006.db2.gz BIIDEEMQHXJFSZ-JOCHJYFZSA-N -1 0 471.481 4.066 40 30 JIEBRM COc1cc(CN=Nc2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2[N+](=O)[O-])ccc1O ZINC000012529140 555998443 /nfs/dbraw/zinc/99/84/43/555998443.db2.gz OCQFTBNROUWFPE-WSDLNYQXSA-N -1 0 476.898 4.209 40 30 JIEBRM CCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3cc4ccc([O-])cc4oc3=O)c2C#N)cc1 ZINC000018143272 556293683 /nfs/dbraw/zinc/29/36/83/556293683.db2.gz SQTSTZDBLQXYGI-UHFFFAOYSA-N -1 0 498.520 4.260 40 30 JIEBRM CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CN1[C@H](C)C(=O)[O-] ZINC000108227306 560045601 /nfs/dbraw/zinc/04/56/01/560045601.db2.gz WCFJCDWCDZAMPA-JMXMMYHMSA-N -1 0 461.942 4.058 40 30 biogenic,in-vitro JIEBRM COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NC(C)c2ccccc2OC)c([N+](=O)[O-])c1 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/nfs/dbraw/zinc/05/26/68/570052668.db2.gz YXZANSCGXMPKRP-MDWZMJQESA-N -1 0 477.300 4.242 40 30 JIEBRM C=CCOc1ccc(Br)cc1/C=C1/C(=O)[N-]C(=O)N(c2ccc(OCCC)cc2)C1=O ZINC000408901086 570068515 /nfs/dbraw/zinc/06/85/15/570068515.db2.gz VJHRUKXXUSYHHR-RGEXLXHISA-N -1 0 485.334 4.469 40 30 JIEBRM CCN(CC)c1ccc(/N=C/c2cc(I)c(OCC(=O)[O-])c(OC)c2)cc1 ZINC000408905352 570070605 /nfs/dbraw/zinc/07/06/05/570070605.db2.gz XQOZWEYYWMADAQ-WSDLNYQXSA-N -1 0 482.318 4.360 40 30 JIEBRM COc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)S2)cc1 ZINC000408964356 570087011 /nfs/dbraw/zinc/08/70/11/570087011.db2.gz GIZFCAWQVGDVQS-OVCLIPMQSA-N -1 0 453.303 4.357 40 30 JIEBRM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCc3ccccc3C#N)C2=O)cc1 ZINC000408985205 570092111 /nfs/dbraw/zinc/09/21/11/570092111.db2.gz AFCBWHAREMIDCN-HAHDFKILSA-N -1 0 451.482 4.366 40 30 JIEBRM COc1cc(/C=C2\SC(=Nc3ccccc3)N(C[C@H]3CCCO3)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000409011123 570099563 /nfs/dbraw/zinc/09/95/63/570099563.db2.gz MHHQUNMPSGMPSG-HODZNUKPSA-N -1 0 482.558 4.330 40 30 JIEBRM N#Cc1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=S)N(c4ccc(Br)cc4)C3=O)o2)cc1 ZINC000409023604 570103744 /nfs/dbraw/zinc/10/37/44/570103744.db2.gz ZNBBNMPOYVIEJP-WOJGMQOQSA-N -1 0 478.327 4.412 40 30 JIEBRM C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O ZINC000409045347 570108551 /nfs/dbraw/zinc/10/85/51/570108551.db2.gz GIEWWMXYPVRNEQ-OQLLNIDSSA-N -1 0 494.128 4.434 40 30 JIEBRM C#CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)cc1OC ZINC000409066839 570116776 /nfs/dbraw/zinc/11/67/76/570116776.db2.gz CTPOWEAOGJZBNQ-QGOAFFKASA-N -1 0 464.905 4.064 40 30 JIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCC)cc3)C2=O)cc(OCC)c1OCC ZINC000409070795 570118258 /nfs/dbraw/zinc/11/82/58/570118258.db2.gz OYJHOYKPGQFYFP-RCCKNPSSSA-N -1 0 464.518 4.278 40 30 JIEBRM CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)[O-])cc2)S1 ZINC000409081139 570121698 /nfs/dbraw/zinc/12/16/98/570121698.db2.gz GKQJAIAANZHPDO-ZHZULCJRSA-N -1 0 495.553 4.312 40 30 JIEBRM COc1cc(CN=Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409106574 570130462 /nfs/dbraw/zinc/13/04/62/570130462.db2.gz OBVIMRSODVMNAT-BHGWPJFGSA-N -1 0 456.842 4.375 40 30 JIEBRM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3Cl)C2=O)c(C)n1-c1ccc(C#N)cc1 ZINC000409220568 570174135 /nfs/dbraw/zinc/17/41/35/570174135.db2.gz BOZCXSMYWHHDII-XDHOZWIPSA-N -1 0 460.946 4.451 40 30 JIEBRM COCCCN1C(=O)/C(=C/c2cccc(OC)c2O[C@H](C)C(=O)[O-])SC1=Nc1ccccc1 ZINC000409250188 570185571 /nfs/dbraw/zinc/18/55/71/570185571.db2.gz PZZQSPPCYMDZOY-RMSOKJPDSA-N -1 0 470.547 4.188 40 30 JIEBRM CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)[O-])c(Cl)c1 ZINC000409282481 570191659 /nfs/dbraw/zinc/19/16/59/570191659.db2.gz HCPOJDUULVUEQG-UHFFFAOYSA-N -1 0 478.730 4.281 40 30 JIEBRM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@H](C)C(=O)[O-] ZINC000409310127 570198936 /nfs/dbraw/zinc/19/89/36/570198936.db2.gz QTCVIYZPURVTLV-ZIAGYGMSSA-N -1 0 472.339 4.407 40 30 JIEBRM COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NC(C)c2cccc(NC(C)=O)c2)c([N+](=O)[O-])c1 ZINC000009403097 524644169 /nfs/dbraw/zinc/64/41/69/524644169.db2.gz QQXXVMQRFVKUDG-MFKUBSTISA-N -1 0 497.533 4.199 40 30 JIEBRM O=C(Nc1ccc([N+](=O)[O-])cc1)C(=O)C(N=Nc1ccccc1)=C([O-])c1ccc(Cl)cc1 ZINC000015218753 527259819 /nfs/dbraw/zinc/25/98/19/527259819.db2.gz RDWPIQRHGDFISK-XHPQRKPJSA-N -1 0 450.838 4.107 40 30 JIEBRM O=C([O-])c1cccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000006446322 554540555 /nfs/dbraw/zinc/54/05/55/554540555.db2.gz KUPOTAGFICRNSR-PZVJUEDKSA-N -1 0 470.437 4.476 40 30 JIEBRM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3CC)C2=O)cc(OC)c1OCC(=O)OC ZINC000032106975 556418181 /nfs/dbraw/zinc/41/81/81/556418181.db2.gz MYPBPHUFEDVYJS-UYRXBGFRSA-N -1 0 494.569 4.210 40 30 JIEBRM COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC(C)c2ccccc2OC)cc1 ZINC000035131271 569675370 /nfs/dbraw/zinc/67/53/70/569675370.db2.gz KSXDKHYBJNDITE-HAHDFKILSA-N -1 0 470.507 4.249 40 30 JIEBRM CC(C)(C)c1csc(-n2[n-]c(-c3ccc([N+](=O)[O-])cc3)c(N=Nc3cccc([N+](=O)[O-])c3)c2=O)n1 ZINC000100074944 569752574 /nfs/dbraw/zinc/75/25/74/569752574.db2.gz KWDCIXXJTVDGKW-NCELDCMTSA-N -1 0 493.505 4.476 40 30 JIEBRM CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N/c1cc(OC)c(Cl)cc1OC ZINC000100972116 569778136 /nfs/dbraw/zinc/77/81/36/569778136.db2.gz ODIYZGKYUIILJP-IWZUTMLHSA-N -1 0 491.953 4.036 40 30 JIEBRM CCOc1nnc([N-]S(=O)(=O)c2ccc(/N=C/c3c(O)ccc4ccccc43)cc2)s1 ZINC000101667886 569802769 /nfs/dbraw/zinc/80/27/69/569802769.db2.gz YAZQAODPHBQLQI-LPYMAVHISA-N -1 0 454.533 4.347 40 30 JIEBRM CCN1C(=O)C(=CNc2ccccc2)S/C1=N\[N-]c1nc(-c2ccc(O)c(O)c2)cs1 ZINC000104302202 569844962 /nfs/dbraw/zinc/84/49/62/569844962.db2.gz QCRYTXCQPSMYAX-ONZUJUEZSA-N -1 0 453.549 4.453 40 30 JIEBRM CCn1c(S/C(=C\c2ccccc2OCC#N)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408632779 569984013 /nfs/dbraw/zinc/98/40/13/569984013.db2.gz KLDWFLZZWHZTKI-MOSHPQCFSA-N -1 0 466.519 4.102 40 30 JIEBRM C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(OC)ccc3OC)cc2)ccc1OC ZINC000408703503 570023329 /nfs/dbraw/zinc/02/33/29/570023329.db2.gz SWNLCZKMHAVKAT-UHFFFAOYSA-N -1 0 482.558 4.494 40 30 JIEBRM [O-]c1c(Br)cc(Cl)cc1C=NNc1nc(Nc2ccccc2)nc(N2CCCC2)n1 ZINC000408727460 570028357 /nfs/dbraw/zinc/02/83/57/570028357.db2.gz YWUAJSNAIRMHBJ-FSJBWODESA-N -1 0 488.777 4.205 40 30 JIEBRM Cc1cc(I)ccc1NC=C1C(=O)[N-]C(=S)N(c2ccc(Cl)cc2)C1=O ZINC000408740885 570032058 /nfs/dbraw/zinc/03/20/58/570032058.db2.gz IXNHPOMXGJRFAT-SCDDIDHTSA-N -1 0 497.745 4.019 40 30 JIEBRM Cc1cc(N=C2NC(=O)/C(=C/c3cc([N+](=O)[O-])c([O-])cc3O)S2)cc(C)c1Br ZINC000408764560 570037706 /nfs/dbraw/zinc/03/77/06/570037706.db2.gz JGRZCJAHJNJMCS-UUASQNMZSA-N -1 0 464.297 4.277 40 30 JIEBRM C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(OC)c1OCC(=O)[O-] ZINC000408768483 570038484 /nfs/dbraw/zinc/03/84/84/570038484.db2.gz GDIHBDYAVCVLCW-VGTKIRILSA-N -1 0 454.548 4.049 40 30 JIEBRM C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(OCC)c1OCC(=O)[O-] ZINC000408779618 570041109 /nfs/dbraw/zinc/04/11/09/570041109.db2.gz ZMDMMNZBACSEHX-TYYSXUNWSA-N -1 0 468.575 4.439 40 30 JIEBRM CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)c(Br)cc1O ZINC000408795331 570044394 /nfs/dbraw/zinc/04/43/94/570044394.db2.gz KWJISLUBUJEWPN-PAFNDRTPSA-N -1 0 477.336 4.485 40 30 JIEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc1Br ZINC000408810599 570049017 /nfs/dbraw/zinc/04/90/17/570049017.db2.gz JFEBXRVYCRGJOT-JLHYYAGUSA-N -1 0 461.699 4.334 40 30 JIEBRM C=CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C)c(C)c2)C1=O ZINC000408815416 570050348 /nfs/dbraw/zinc/05/03/48/570050348.db2.gz WTGQXVMTDHFUHR-LDADJPATSA-N -1 0 455.308 4.297 40 30 JIEBRM C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)c(C)c3)C2=O)cc1OCC ZINC000408820420 570051730 /nfs/dbraw/zinc/05/17/30/570051730.db2.gz WATDDGQIZNOPNH-WOJGMQOQSA-N -1 0 468.962 4.199 40 30 JIEBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCC#N)c(Br)c3)C2=O)cc1C ZINC000408853946 570056036 /nfs/dbraw/zinc/05/60/36/570056036.db2.gz UALIAWMPKZWKQF-OVCLIPMQSA-N -1 0 488.725 4.288 40 30 JIEBRM C=CCc1cc(/C=C2\SC(=Nc3cc(C)cc(C)c3)NC2=O)cc(OC)c1OCC(=O)[O-] ZINC000408854991 570056264 /nfs/dbraw/zinc/05/62/64/570056264.db2.gz BOXVZFBHDHCXSO-NDENLUEZSA-N -1 0 452.532 4.396 40 30 JIEBRM COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(OCC(=O)[O-])c(Br)c2)S1 ZINC000408859008 570057016 /nfs/dbraw/zinc/05/70/16/570057016.db2.gz VALCPABBOIQPSL-MFOYZWKCSA-N -1 0 477.336 4.121 40 30 JIEBRM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OCCC)cc3)C2=O)cc1Br ZINC000408893422 570066447 /nfs/dbraw/zinc/06/64/47/570066447.db2.gz AJJXNRHQTUGKEM-AQTBWJFISA-N -1 0 485.334 4.469 40 30 JIEBRM C#CCOc1ccc(Cl)cc1/C=C1/C(=O)[N-]C(=O)N(c2ccc(Br)c(C)c2)C1=O ZINC000408894203 570066542 /nfs/dbraw/zinc/06/65/42/570066542.db2.gz BPKUWIUVYRYTOT-WJDWOHSUSA-N -1 0 473.710 4.089 40 30 JIEBRM CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)[O-])c(OCC)c3)S2)cc1 ZINC000408953009 570084467 /nfs/dbraw/zinc/08/44/67/570084467.db2.gz NVFVOYUPFXGGOQ-WOJGMQOQSA-N -1 0 476.938 4.492 40 30 JIEBRM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc1Br ZINC000408987898 570092995 /nfs/dbraw/zinc/09/29/95/570092995.db2.gz PHJQDUOVBOOQBR-ATVHPVEESA-N -1 0 455.308 4.243 40 30 JIEBRM C=CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2cccc([N+](=O)[O-])c2)C1=O ZINC000409040035 570107313 /nfs/dbraw/zinc/10/73/13/570107313.db2.gz FIJRBENJARUMNU-OVCLIPMQSA-N -1 0 462.245 4.133 40 30 JIEBRM CCOc1c(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(CC)C2=O)cc([N+](=O)[O-])cc1OC ZINC000409051153 570109919 /nfs/dbraw/zinc/10/99/19/570109919.db2.gz AWLOSEGDNXWHRI-ZDQJFFFYSA-N -1 0 471.491 4.324 40 30 JIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc(OC)c1OCc1ccccc1 ZINC000409067444 570117042 /nfs/dbraw/zinc/11/70/42/570117042.db2.gz QVLJROCSUXTOCK-HZHRSRAPSA-N -1 0 484.508 4.375 40 30 JIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)cc(OC)c1OCC ZINC000409073202 570119091 /nfs/dbraw/zinc/11/90/91/570119091.db2.gz YCPFKNPWBPRJLF-SFQUDFHCSA-N -1 0 454.910 4.451 40 30 JIEBRM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3C)C2=O)c(C)n1-c1ccc(C#N)cc1 ZINC000409140293 570144227 /nfs/dbraw/zinc/14/42/27/570144227.db2.gz RDIFPOKTHRWSOT-LPYMAVHISA-N -1 0 454.555 4.414 40 30 JIEBRM C=CCc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000409140292 570144290 /nfs/dbraw/zinc/14/42/90/570144290.db2.gz DJCYFVGKTJQAJR-UDWIEESQSA-N -1 0 498.513 4.422 40 30 JIEBRM CCOc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cc(C)n(-c3ccc(C#N)cc3)c2C)C1=O ZINC000409231933 570178161 /nfs/dbraw/zinc/17/81/61/570178161.db2.gz GFKDZTPFGWEIDA-KGENOOAVSA-N -1 0 454.486 4.031 40 30 JIEBRM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(Br)cc1Cl ZINC000408536104 570190302 /nfs/dbraw/zinc/19/03/02/570190302.db2.gz PSGQDBKPNLMXES-GFCCVEGCSA-N -1 0 455.095 4.357 40 30 JIEBRM CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@H](C)C(=O)[O-])c1 ZINC000409279971 570190848 /nfs/dbraw/zinc/19/08/48/570190848.db2.gz JDQJLPAEUISMCD-CYBMUJFWSA-N -1 0 458.312 4.017 40 30 JIEBRM CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@@H](C)C(=O)[O-])c1 ZINC000409279974 570190850 /nfs/dbraw/zinc/19/08/50/570190850.db2.gz JDQJLPAEUISMCD-ZDUSSCGKSA-N -1 0 458.312 4.017 40 30 JIEBRM COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc(OCC(=O)[O-])c3)cc21 ZINC000409306424 570198033 /nfs/dbraw/zinc/19/80/33/570198033.db2.gz QCTJUZZKLFVQCM-UHFFFAOYSA-N -1 0 469.453 4.164 40 30 JIEBRM N#Cc1c2c(sc1/N=C/c1cc(I)c([O-])c([N+](=O)[O-])c1)CCCC2 ZINC000059426346 195401304 /nfs/dbraw/zinc/40/13/04/195401304.db2.gz SUHKHHBQBQJJEU-UFWORHAWSA-N -1 0 453.261 4.468 40 30 JIEBRM CCCCCCO[C@H]1Oc2ccc([N+](=O)[O-])cc2C(=O)C1=CNc1ccc(C(=O)[O-])c(O)c1 ZINC000016638199 520099844 /nfs/dbraw/zinc/09/98/44/520099844.db2.gz CMYDGBUCZNGKMD-ZLKNRPIFSA-N -1 0 456.451 4.493 40 30 JIEBRM COc1cc(/C=N/c2nc3cc(Br)c(Br)cc3n2C)c([O-])c([N+](=O)[O-])c1 ZINC000016363845 522000966 /nfs/dbraw/zinc/00/09/66/522000966.db2.gz YLQGHNJVXGUJMX-FBCYGCLPSA-N -1 0 484.104 4.471 40 30 JIEBRM [O-]c1c(Br)cc(Br)cc1C=NN1C(=S)N=NC1c1ccccc1 ZINC000012467578 526325016 /nfs/dbraw/zinc/32/50/16/526325016.db2.gz UUZDZFURHMZYQO-LSCVHKIXSA-N -1 0 454.147 4.347 40 30 JIEBRM O=[N+]([O-])c1ccc(CN=Nc2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2[N+](=O)[O-])cc1 ZINC000016043589 527345367 /nfs/dbraw/zinc/34/53/67/527345367.db2.gz FOFHTRLIYOKSDQ-CIAFOILYSA-N -1 0 475.870 4.403 40 30 JIEBRM C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000014133400 555701562 /nfs/dbraw/zinc/70/15/62/555701562.db2.gz DCGVHYYAYYPAGB-UHFFFAOYSA-N -1 0 452.536 4.035 40 30 JIEBRM C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3OC)cc2)ccc1OC ZINC000014399131 555804448 /nfs/dbraw/zinc/80/44/48/555804448.db2.gz KNMFKMXOOFSWMX-UHFFFAOYSA-N -1 0 482.558 4.494 40 30 JIEBRM COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NC(C)c2ccccc2OC)c([N+](=O)[O-])c1 ZINC000012563685 556058811 /nfs/dbraw/zinc/05/88/11/556058811.db2.gz OVSUKOREAYESAA-HZHRSRAPSA-N -1 0 470.507 4.249 40 30 JIEBRM CCC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1OC)c1ccc(O)cc1 ZINC000012625695 556092958 /nfs/dbraw/zinc/09/29/58/556092958.db2.gz SYTOTDYGRXGOGX-PTGBLXJZSA-N -1 0 470.507 4.336 40 30 JIEBRM O=C(CSc1nc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3[O-])cc2s1)NC[C@@H]1CCCO1 ZINC000059474837 569604637 /nfs/dbraw/zinc/60/46/37/569604637.db2.gz UJXDHRBPFFBMJD-CPHRPENTSA-N -1 0 472.548 4.048 40 30 JIEBRM O=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C\c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-] ZINC000059566798 569606950 /nfs/dbraw/zinc/60/69/50/569606950.db2.gz PRZNJZLBZFGSBG-XGICHPGQSA-N -1 0 455.235 4.407 40 30 JIEBRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(/N=C/c3cc(Cl)cc4c3OCOC4)cc2)n1 ZINC000100114393 569753152 /nfs/dbraw/zinc/75/31/52/569753152.db2.gz PCNMMBQDGINXOY-AUEPDCJTSA-N -1 0 458.927 4.165 40 30 JIEBRM COCc1c(C#N)c(=O)[n-]c(/C=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)c1[N+](=O)[O-] ZINC000107905663 569857840 /nfs/dbraw/zinc/85/78/40/569857840.db2.gz PHKHYUKYGWOCLG-ZZXKWVIFSA-N -1 0 456.798 4.293 40 30 JIEBRM CCc1ccc(N=C2NC(=O)/C(=C/c3cc(I)c([O-])c([N+](=O)[O-])c3)S2)cc1 ZINC000408756885 570035742 /nfs/dbraw/zinc/03/57/42/570035742.db2.gz UQFVRBBASVSOBQ-DHDCSXOGSA-N -1 0 495.298 4.359 40 30 JIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)ccc1OC ZINC000408766409 570037969 /nfs/dbraw/zinc/03/79/69/570037969.db2.gz QCVOEDYJMCNJGW-SFQUDFHCSA-N -1 0 455.308 4.161 40 30 JIEBRM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)c(Br)cc1OCC#N ZINC000408771632 570038991 /nfs/dbraw/zinc/03/89/91/570038991.db2.gz IIILGXCGWJAERN-LICLKQGHSA-N -1 0 498.333 4.033 40 30 JIEBRM COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(OCC(=O)[O-])c(Cl)c1 ZINC000408792735 570044043 /nfs/dbraw/zinc/04/40/43/570044043.db2.gz CFPXPJKIZJPDOZ-SFHVURJKSA-N -1 0 474.296 4.198 40 30 JIEBRM C#CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C)c(Cl)c2)C1=O ZINC000408803738 570046795 /nfs/dbraw/zinc/04/67/95/570046795.db2.gz SXSPGORPOARGDA-MHWRWJLKSA-N -1 0 473.710 4.089 40 30 JIEBRM C=CCOc1c(Br)cc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1OCC ZINC000408876236 570061316 /nfs/dbraw/zinc/06/13/16/570061316.db2.gz KFKOOIFCYRPQLP-WJDWOHSUSA-N -1 0 487.375 4.244 40 30 JIEBRM COc1cc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)cc(I)c1OCC(=O)[O-] ZINC000408904848 570070446 /nfs/dbraw/zinc/07/04/46/570070446.db2.gz PMDRJKSRKVVGQY-FBCYGCLPSA-N -1 0 490.637 4.075 40 30 JIEBRM Cc1c(N=C2S/C(=C\c3ccc(O)c(I)c3)C(=O)N2C)cccc1C(=O)[O-] ZINC000408962009 570086252 /nfs/dbraw/zinc/08/62/52/570086252.db2.gz FLICFSCOHKMFDW-HOEQWYPASA-N -1 0 494.310 4.237 40 30 JIEBRM C#CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC ZINC000409062899 570115314 /nfs/dbraw/zinc/11/53/14/570115314.db2.gz CNMGXNJTPDNEIR-DEDYPNTBSA-N -1 0 464.905 4.146 40 30 JIEBRM CCOc1ccc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc1OCC ZINC000409069522 570117674 /nfs/dbraw/zinc/11/76/74/570117674.db2.gz VXHQXEIAMVLDHD-UHFFFAOYSA-N -1 0 453.535 4.372 40 30 JIEBRM C=CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1OCC ZINC000409070725 570118207 /nfs/dbraw/zinc/11/82/07/570118207.db2.gz ZBWAEJKOGYHLFX-RCCKNPSSSA-N -1 0 462.502 4.054 40 30 JIEBRM COc1cc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Br)c1OCC(=O)[O-] ZINC000409086958 570123518 /nfs/dbraw/zinc/12/35/18/570123518.db2.gz IAVAQHKSGGXLIP-QPJQQBGISA-N -1 0 492.204 4.294 40 30 JIEBRM COc1cccc(/C=C2\SC(=Nc3ccccc3)N(C[C@H]3CCCO3)C2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409232167 570178167 /nfs/dbraw/zinc/17/81/67/570178167.db2.gz HFIBESBPZRJJLW-OHHXFYISSA-N -1 0 482.558 4.330 40 30 JIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3Cl)C2=O)cc(OCC)c1OC ZINC000409247824 570184791 /nfs/dbraw/zinc/18/47/91/570184791.db2.gz ODLDKRKLOZLKAS-FOWTUZBSSA-N -1 0 456.951 4.307 40 30 JIEBRM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(Br)c(Cl)c1 ZINC000408532539 570188655 /nfs/dbraw/zinc/18/86/55/570188655.db2.gz IIFQWJUBYOABQT-LBPRGKRZSA-N -1 0 499.546 4.467 40 30 JIEBRM C[C@H](Oc1cc(N(C)C)ccc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1)C(=O)[O-] ZINC000409300324 570196507 /nfs/dbraw/zinc/19/65/07/570196507.db2.gz YKAGFQXUWHJDFK-KRWDZBQOSA-N -1 0 462.550 4.244 40 30 JIEBRM CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)[O-])c(Cl)c1 ZINC000409308758 570198683 /nfs/dbraw/zinc/19/86/83/570198683.db2.gz YIRVAGLBRULHBL-UHFFFAOYSA-N -1 0 492.757 4.456 40 30 JIEBRM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)[O-])cc1 ZINC000409319103 570200809 /nfs/dbraw/zinc/20/08/09/570200809.db2.gz AGFWFPXRTNXISB-KGLIPLIRSA-N -1 0 472.339 4.407 40 30 JIEBRM C=CCc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl ZINC000408592550 570209486 /nfs/dbraw/zinc/20/94/86/570209486.db2.gz MLZXWHUWRHHRSF-QGMBQPNBSA-N -1 0 491.327 4.287 40 30 JIEBRM CCOc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc(Cl)c1OCC#N ZINC000059136300 195391532 /nfs/dbraw/zinc/39/15/32/195391532.db2.gz ACBBWBULBKUDGS-UKTHLTGXSA-N -1 0 459.886 4.452 40 30 JIEBRM C=CCn1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21 ZINC000009259833 519276251 /nfs/dbraw/zinc/27/62/51/519276251.db2.gz YVCNNKAWKGAIHW-PDGQHHTCSA-N -1 0 450.292 4.256 40 30 JIEBRM O=C([O-])c1cccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000006446315 554540566 /nfs/dbraw/zinc/54/05/66/554540566.db2.gz KUPOTAGFICRNSR-VTJDKEBTSA-N -1 0 470.437 4.476 40 30 JIEBRM CCN1c2ccccc2C(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccc(C)cc2C)C1=O ZINC000012569901 556073122 /nfs/dbraw/zinc/07/31/22/556073122.db2.gz SIHPSDKFCVEBDB-RWEWTDSWSA-N -1 0 493.545 4.195 40 30 JIEBRM O=c1c2c3c(sc2ncn1/N=C/c1cc(Br)c([O-])c(Br)c1)CCCC3 ZINC000059433799 569603744 /nfs/dbraw/zinc/60/37/44/569603744.db2.gz WNNYDPUMASBXGE-QPSGOUHRSA-N -1 0 483.185 4.450 40 30 JIEBRM CCCCCCCCCCCCCCCC(=O)NCCO[P@@](=O)([O-])OC[C@@H](O)CO ZINC000064859400 569639218 /nfs/dbraw/zinc/63/92/18/569639218.db2.gz FIXMIXZULLAMCB-FQEVSTJZSA-N -1 0 453.557 4.071 40 30 in-vitro JIEBRM CC(C)[C@H](NC(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)[O-] ZINC000118918813 569863483 /nfs/dbraw/zinc/86/34/83/569863483.db2.gz FFOFTYSLCWUXBX-ZPLHEMQOSA-N -1 0 487.637 4.436 40 30 JIEBRM COc1cc(/C=N/c2cccc(Cl)c2C)cc(I)c1OCC(=O)[O-] ZINC000141231913 569867488 /nfs/dbraw/zinc/86/74/88/569867488.db2.gz VKYOOSBYEOGTFN-DNTJNYDQSA-N -1 0 459.667 4.476 40 30 JIEBRM COc1cc(/C=N/c2ccccc2SC)cc(I)c1OCC(=O)[O-] ZINC000197650896 569873732 /nfs/dbraw/zinc/87/37/32/569873732.db2.gz RKODGAGWYTWAQM-DJKKODMXSA-N -1 0 457.289 4.236 40 30 JIEBRM C#CCOc1c(I)cc(CNc2cccc(C(=O)[O-])c2)cc1OCC ZINC000408610999 569972586 /nfs/dbraw/zinc/97/25/86/569972586.db2.gz PKVBMLAPNNZSOB-UHFFFAOYSA-N -1 0 451.260 4.012 40 30 JIEBRM [O-]c1c(Cl)cc(Cl)cc1C=NN=c1nc2[nH]onc-2nc1Nc1cccc(Cl)c1 ZINC000408735020 570030166 /nfs/dbraw/zinc/03/01/66/570030166.db2.gz JNGFYPBFKQCIOL-QPSGOUHRSA-N -1 0 450.673 4.868 40 30 JIEBRM O=[N+]([O-])c1ccc(NN=Cc2cc(Br)c([O-])c(I)c2)cc1 ZINC000408738063 570031031 /nfs/dbraw/zinc/03/10/31/570031031.db2.gz MNQTZARRLPXVLF-FRKPEAEDSA-N -1 0 462.041 4.114 40 30 JIEBRM Cc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4C#N)cc3)C(=O)[N-]C2=S)cc1 ZINC000408743702 570032999 /nfs/dbraw/zinc/03/29/99/570032999.db2.gz XJXIFBNQYLODGQ-OEAKJJBVSA-N -1 0 453.523 4.277 40 30 JIEBRM C=CCOc1cc(Br)c(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000408768774 570038433 /nfs/dbraw/zinc/03/84/33/570038433.db2.gz JFGMBECVYDDNFQ-LICLKQGHSA-N -1 0 485.334 4.306 40 30 JIEBRM C#CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2cc(Cl)ccc2C)C1=O ZINC000408795591 570044418 /nfs/dbraw/zinc/04/44/18/570044418.db2.gz CKTHXIQPZXUDEA-MHWRWJLKSA-N -1 0 473.710 4.089 40 30 JIEBRM C=CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccccc2Cl)C1=O ZINC000408801494 570045788 /nfs/dbraw/zinc/04/57/88/570045788.db2.gz UAOTUTHETLSAON-SDNWHVSQSA-N -1 0 461.699 4.334 40 30 JIEBRM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1Br ZINC000408801938 570045973 /nfs/dbraw/zinc/04/59/73/570045973.db2.gz XDKGRBYLCDVFLD-MDWZMJQESA-N -1 0 494.128 4.434 40 30 JIEBRM C#CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=O)N(c2cc(OC)c(Cl)cc2OC)C1=O ZINC000408832178 570052811 /nfs/dbraw/zinc/05/28/11/570052811.db2.gz RMHUXKLTQFSKPX-LDADJPATSA-N -1 0 490.899 4.189 40 30 JIEBRM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCc1ccccc1C#N ZINC000408856717 570056690 /nfs/dbraw/zinc/05/66/90/570056690.db2.gz KSXYIQFGAGLXGG-YDZHTSKRSA-N -1 0 481.508 4.429 40 30 JIEBRM COc1cc(/C=N/c2ccc(Br)cc2)cc(I)c1OCC(=O)[O-] ZINC000408903938 570070170 /nfs/dbraw/zinc/07/01/70/570070170.db2.gz BLVLIXKSJYCKHR-UFWORHAWSA-N -1 0 490.091 4.276 40 30 JIEBRM CCOc1ccc(N=C2S/C(=C\c3ccc(O[C@H](C)C(=O)[O-])c(OC)c3)C(=O)N2C)cc1 ZINC000409013597 570100388 /nfs/dbraw/zinc/10/03/88/570100388.db2.gz MWNNPIXNWLWXND-TUSGNJAQSA-N -1 0 456.520 4.180 40 30 JIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc(OCC)c1OCCC ZINC000409065851 570116366 /nfs/dbraw/zinc/11/63/66/570116366.db2.gz NVMNSUFBNMKQLD-XSFVSMFZSA-N -1 0 452.482 4.408 40 30 JIEBRM O=[N+]([O-])c1cc(I)c([O-])c(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 ZINC000409070765 570118267 /nfs/dbraw/zinc/11/82/67/570118267.db2.gz GTDWJHPWAMWZAH-KPSZGOFPSA-N -1 0 496.139 4.278 40 30 JIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OCC)c1OCCC ZINC000409073349 570119089 /nfs/dbraw/zinc/11/90/89/570119089.db2.gz YFCMRQQPAFMEEQ-XSFVSMFZSA-N -1 0 479.489 4.177 40 30 JIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3Cl)C2=O)cc(OC)c1OC ZINC000409095414 570126357 /nfs/dbraw/zinc/12/63/57/570126357.db2.gz CJZIDAMEVKQOCT-GXDHUFHOSA-N -1 0 461.301 4.406 40 30 JIEBRM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(Cl)cc1Cl ZINC000408533739 570189241 /nfs/dbraw/zinc/18/92/41/570189241.db2.gz KPOCUOIQNAPHAV-GFCCVEGCSA-N -1 0 455.095 4.357 40 30 JIEBRM Cc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3ccc(Br)cc3)c(C#N)c2=O)cc1C ZINC000409199730 570164763 /nfs/dbraw/zinc/16/47/63/570164763.db2.gz JMWHMCJZAOAFLI-POHAHGRESA-N -1 0 450.292 4.352 40 30 JIEBRM COCCN1C(=O)/C(=C/c2cccn2-c2ccc(C(=O)[O-])cc2)SC1=Nc1ccc(OC)cc1 ZINC000409221691 570174682 /nfs/dbraw/zinc/17/46/82/570174682.db2.gz UWMKPTAGHHRLGB-JUQJSGDGSA-N -1 0 477.542 4.435 40 30 JIEBRM CCOCCN1C(=O)/C(=C/c2cccc(OC)c2O[C@H](C)C(=O)[O-])SC1=Nc1ccccc1 ZINC000409241430 570182141 /nfs/dbraw/zinc/18/21/41/570182141.db2.gz XNMNXAQALVDCEJ-RMSOKJPDSA-N -1 0 470.547 4.188 40 30 JIEBRM Cc1c(C)c(N2C(=O)[N-]C(=O)C(=CNc3sc4c(c3C#N)CCC4)C2=O)ccc1Br ZINC000408530823 570187870 /nfs/dbraw/zinc/18/78/70/570187870.db2.gz MTMDUCHRVDTEBQ-NTEUORMPSA-N -1 0 485.363 4.067 40 30 JIEBRM CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)ccc1OCC(=O)[O-] ZINC000409280539 570191059 /nfs/dbraw/zinc/19/10/59/570191059.db2.gz BPPXBYRFIPCPMM-UHFFFAOYSA-N -1 0 488.338 4.027 40 30 JIEBRM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@@H](C)C(=O)[O-] ZINC000409310124 570198952 /nfs/dbraw/zinc/19/89/52/570198952.db2.gz QTCVIYZPURVTLV-KBPBESRZSA-N -1 0 472.339 4.407 40 30 JIEBRM CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@H](C)C(=O)[O-] ZINC000409312894 570199559 /nfs/dbraw/zinc/19/95/59/570199559.db2.gz NAOWVPXRZGSJCE-CQSZACIVSA-N -1 0 472.339 4.236 40 30 JIEBRM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@H](C)C(=O)[O-])c1 ZINC000409325247 570201907 /nfs/dbraw/zinc/20/19/07/570201907.db2.gz YEIYFQZRHOWMBU-UONOGXRCSA-N -1 0 472.339 4.407 40 30 JIEBRM COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1O ZINC000012621831 195057418 /nfs/dbraw/zinc/05/74/18/195057418.db2.gz ZTKXHXIGWSXECA-WSDLNYQXSA-N -1 0 476.898 4.209 40 30 JIEBRM CCC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(OC)cc1)c1ccc(O)cc1 ZINC000012647879 195074445 /nfs/dbraw/zinc/07/44/45/195074445.db2.gz ZKFUHWDVDWINLZ-BSYVCWPDSA-N -1 0 470.507 4.336 40 30 JIEBRM COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NC(C)c2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1 ZINC000096398881 130075371 /nfs/dbraw/zinc/07/53/71/130075371.db2.gz FHJMSHXDNRYAGD-IWIPYMOSSA-N -1 0 498.517 4.012 40 30 JIEBRM C=CCOc1cc(Br)c(/C=C2/C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)cc1OCC ZINC000009259667 519006277 /nfs/dbraw/zinc/00/62/77/519006277.db2.gz XCFUENIDBZFMGJ-WJDWOHSUSA-N -1 0 477.355 4.207 40 30 JIEBRM O=[N+]([O-])c1ccc(N=NCc2cc(Br)cc(Br)c2[O-])c([N+](=O)[O-])c1 ZINC000016385845 527359537 /nfs/dbraw/zinc/35/95/37/527359537.db2.gz QXAZTYYGJYBSOT-OMCISZLKSA-N -1 0 460.038 4.180 40 30 JIEBRM C=C(CCC(=O)[O-])[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]3O ZINC000257379123 560041565 /nfs/dbraw/zinc/04/15/65/560041565.db2.gz APMICFQMLNFXRZ-ZBUNXTIESA-N -1 0 456.579 4.055 40 30 biogenic,in-vitro JIEBRM C=CCN1C(=O)[C@H](CC(=O)NCCCCCC(=O)[O-])S/C1=N/c1cccc2ccccc21 ZINC000100879405 569774104 /nfs/dbraw/zinc/77/41/04/569774104.db2.gz ANJURSFQABXKST-TVZLLBDRSA-N -1 0 453.564 4.109 40 30 JIEBRM CC(C)C[C@H](NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000118918940 569863484 /nfs/dbraw/zinc/86/34/84/569863484.db2.gz ZPRGIUGLNRKULE-UAWBAPHBSA-N -1 0 474.642 4.298 40 30 JIEBRM CCn1c(S/C(=C\c2ccc(OCC#N)cc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408632415 569983745 /nfs/dbraw/zinc/98/37/45/569983745.db2.gz IQZPGDJUPHXXRA-JAIQZWGSSA-N -1 0 466.519 4.102 40 30 JIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)ccc1OCC#N ZINC000408756658 570035678 /nfs/dbraw/zinc/03/56/78/570035678.db2.gz TVIAPKAFTNOYJW-QGOAFFKASA-N -1 0 480.318 4.055 40 30 JIEBRM C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1Br ZINC000408782756 570042206 /nfs/dbraw/zinc/04/22/06/570042206.db2.gz YWHYQCUMUZJCAB-CXUHLZMHSA-N -1 0 487.737 4.398 40 30 JIEBRM C=CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C)cc2C)C1=O ZINC000408815703 570050372 /nfs/dbraw/zinc/05/03/72/570050372.db2.gz UBRPPJXDMAUGHR-SFQUDFHCSA-N -1 0 455.308 4.297 40 30 JIEBRM C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1OC ZINC000408835768 570053118 /nfs/dbraw/zinc/05/31/18/570053118.db2.gz YBGRCCYUHSKPIQ-ZROIWOOFSA-N -1 0 478.810 4.046 40 30 JIEBRM C=CCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OCCC)cc3)C2=O)cc1OC ZINC000408893446 570066463 /nfs/dbraw/zinc/06/64/63/570066463.db2.gz APCVVJHRNXOXLO-PDGQHHTCSA-N -1 0 470.909 4.369 40 30 JIEBRM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccc(C#N)cc1 ZINC000408903165 570069706 /nfs/dbraw/zinc/06/97/06/570069706.db2.gz QERKMBGNOOBYHP-CIAFOILYSA-N -1 0 489.329 4.395 40 30 JIEBRM C=CCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc1OCC ZINC000408916533 570075441 /nfs/dbraw/zinc/07/54/41/570075441.db2.gz DVMFVDQJIWFUED-YBEGLDIGSA-N -1 0 460.914 4.274 40 30 JIEBRM CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(CCCOC)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000408938197 570082051 /nfs/dbraw/zinc/08/20/51/570082051.db2.gz RYGNHFODTNJHJP-OFPPLWLTSA-N -1 0 457.508 4.340 40 30 JIEBRM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc(Br)c1OC ZINC000408983392 570091491 /nfs/dbraw/zinc/09/14/91/570091491.db2.gz LVGSFRIVROHKOL-PDGQHHTCSA-N -1 0 469.335 4.415 40 30 JIEBRM COc1cc(/C=N/c2sc3c(c2C(=O)NCc2ccco2)CCCC3)ccc1OCC(=O)[O-] ZINC000408988247 570093118 /nfs/dbraw/zinc/09/31/18/570093118.db2.gz RSYVJFXAYVRPLL-RPPGKUMJSA-N -1 0 468.531 4.373 40 30 JIEBRM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc(Br)c1OCC#N ZINC000408989710 570093515 /nfs/dbraw/zinc/09/35/15/570093515.db2.gz LPCYEMWDGRHNMN-UYRXBGFRSA-N -1 0 494.345 4.309 40 30 JIEBRM CCOC(=O)Cn1c(C)c(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)c2ccccc21 ZINC000409061345 570114498 /nfs/dbraw/zinc/11/44/98/570114498.db2.gz DCONXRWDCZQFPL-SPILWYROSA-N -1 0 477.542 4.445 40 30 JIEBRM C=CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1OC ZINC000409071449 570118383 /nfs/dbraw/zinc/11/83/83/570118383.db2.gz RJMKZDVMOYWAMI-XDHOZWIPSA-N -1 0 452.894 4.308 40 30 JIEBRM C=CCc1cc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc(OCC)c1OC ZINC000409072170 570118640 /nfs/dbraw/zinc/11/86/40/570118640.db2.gz IXTHKNGHWLGIBO-UHFFFAOYSA-N -1 0 465.546 4.320 40 30 JIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OCC)c1OCCC ZINC000409072987 570118961 /nfs/dbraw/zinc/11/89/61/570118961.db2.gz WPOLSPMAZSPIFV-DEDYPNTBSA-N -1 0 479.489 4.177 40 30 JIEBRM C#CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(Cl)ccc3C)C2=O)cc1OCC ZINC000409073011 570118975 /nfs/dbraw/zinc/11/89/75/570118975.db2.gz OJPWBEDKASWLLR-DEDYPNTBSA-N -1 0 478.932 4.454 40 30 JIEBRM CCOc1cc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc(Cl)c1O ZINC000409075364 570119827 /nfs/dbraw/zinc/11/98/27/570119827.db2.gz XLRDFIAIIXYQHB-UHFFFAOYSA-N -1 0 459.926 4.332 40 30 JIEBRM CCOc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3cccc(Br)c3)c(C#N)c2=O)cc1 ZINC000409200522 570165046 /nfs/dbraw/zinc/16/50/46/570165046.db2.gz MDBCANAULAHQFS-WDZFZDKYSA-N -1 0 466.291 4.134 40 30 JIEBRM O=C([O-])c1ccccc1-c1ccc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)o1 ZINC000409214692 570171734 /nfs/dbraw/zinc/17/17/34/570171734.db2.gz ZYAWCZBTJGQVCC-ONUIUJJFSA-N -1 0 475.553 4.256 40 30 JIEBRM COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)ccc1O[C@@H](C)C(=O)[O-] ZINC000409278170 570190262 /nfs/dbraw/zinc/19/02/62/570190262.db2.gz CZVXDOZIOIHOAH-ZDUSSCGKSA-N -1 0 488.338 4.025 40 30 JIEBRM CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)[O-])c(Cl)c1 ZINC000409278276 570190399 /nfs/dbraw/zinc/19/03/99/570190399.db2.gz CJMXKJSOJOILCI-NSHDSACASA-N -1 0 478.730 4.109 40 30 JIEBRM Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2C(=O)[O-])o1 ZINC000409283158 570191825 /nfs/dbraw/zinc/19/18/25/570191825.db2.gz QGFAJNWENCVQIP-UHFFFAOYSA-N -1 0 452.264 4.308 40 30 JIEBRM C[C@H](Oc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cc1[N+](=O)[O-])C(=O)[O-] ZINC000409292531 570194281 /nfs/dbraw/zinc/19/42/81/570194281.db2.gz UPLFKKLIEWXBFF-HNNXBMFYSA-N -1 0 498.451 4.452 40 30 JIEBRM CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000409302669 570197145 /nfs/dbraw/zinc/19/71/45/570197145.db2.gz DSMMZMBLGOALQP-UHFFFAOYSA-N -1 0 465.691 4.432 40 30 JIEBRM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)[O-])c1 ZINC000409324604 570201815 /nfs/dbraw/zinc/20/18/15/570201815.db2.gz UZSTWLSXGNQMJZ-CYBMUJFWSA-N -1 0 458.312 4.018 40 30 JIEBRM C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000012658896 195078949 /nfs/dbraw/zinc/07/89/49/195078949.db2.gz NAEFEKWELWZJIA-XGAXISHBSA-N -1 0 485.621 4.286 40 30 JIEBRM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)ccc1OCC(=O)OCC ZINC000059136356 195391851 /nfs/dbraw/zinc/39/18/51/195391851.db2.gz CKRLLFTWFBXNQY-GHRIWEEISA-N -1 0 468.506 4.168 40 30 JIEBRM CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)[O-] ZINC000014558532 555835088 /nfs/dbraw/zinc/83/50/88/555835088.db2.gz SAMXBYLRDCRTCV-ZPVXUDNESA-N -1 0 475.969 4.450 40 30 biogenic,in-vitro JIEBRM COc1ccc(C(C)N=Nc2ccc(S(=O)(=O)[N-]c3ccccc3OC)cc2[N+](=O)[O-])cc1 ZINC000012562702 556056990 /nfs/dbraw/zinc/05/69/90/556056990.db2.gz PQTYVAAKYANKLI-HZHRSRAPSA-N -1 0 470.507 4.249 40 30 JIEBRM CC[C@@H](Sc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)[n-]1)C(=O)Nc1nnc(C(C)C)s1 ZINC000015931327 556070377 /nfs/dbraw/zinc/07/03/77/556070377.db2.gz WPNTYTPWYWPMHB-MRXNPFEDSA-N -1 0 483.623 4.271 40 30 JIEBRM CCC(=O)O[C@@]1(C([O-])=S)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000066331727 569677211 /nfs/dbraw/zinc/67/72/11/569677211.db2.gz QGESYFOFLPJDJW-MIQXSSMRSA-N -1 0 468.562 4.129 40 30 JIEBRM CCN1C(=O)C(=CNc2ccccc2)S/C1=N/[N-]c1nc(-c2ccc(O)c(O)c2)cs1 ZINC000104302208 569844938 /nfs/dbraw/zinc/84/49/38/569844938.db2.gz QCRYTXCQPSMYAX-GXBBLNCVSA-N -1 0 453.549 4.453 40 30 JIEBRM C#CCOc1ccc(C=C(Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)[O-])cc1OCC ZINC000408633701 569984651 /nfs/dbraw/zinc/98/46/51/569984651.db2.gz OQBLMAWPPVISTC-NHDPSOOVSA-N -1 0 481.530 4.117 40 30 JIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc(OC)c1OCc1ccccc1C#N ZINC000408695702 570018031 /nfs/dbraw/zinc/01/80/31/570018031.db2.gz XNETXAQCHQYPJP-OEAKJJBVSA-N -1 0 485.540 4.279 40 30 JIEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc1Br ZINC000408740655 570032074 /nfs/dbraw/zinc/03/20/74/570032074.db2.gz HVMVJVBOGRLQRX-LFIBNONCSA-N -1 0 457.349 4.154 40 30 JIEBRM C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1Br ZINC000408770807 570038875 /nfs/dbraw/zinc/03/88/75/570038875.db2.gz ABZQBNOBTBKGFL-OQLLNIDSSA-N -1 0 473.710 4.089 40 30 JIEBRM N#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br ZINC000408781951 570041846 /nfs/dbraw/zinc/04/18/46/570041846.db2.gz DUFDGUXXOOBAPC-NTUHNPAUSA-N -1 0 495.116 4.325 40 30 JIEBRM C#CCOc1c(Br)cc(/C=C2\SC(=Nc3ccc(C(=O)[O-])cc3)NC2=O)cc1OC ZINC000408809076 570048502 /nfs/dbraw/zinc/04/85/02/570048502.db2.gz HNOIXUVBNXIPCU-BOPFTXTBSA-N -1 0 487.331 4.060 40 30 JIEBRM CCOC(=O)Cn1c(C)c(/C=C2\SC(=Nc3ccc(C(=O)[O-])cc3)NC2=O)c2ccccc21 ZINC000408821526 570051964 /nfs/dbraw/zinc/05/19/64/570051964.db2.gz IMFWOQPXDGJUOQ-NDENLUEZSA-N -1 0 463.515 4.103 40 30 JIEBRM 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4.414 40 30 JIEBRM COc1ccc(Nc2nc(=NN=Cc3cc([N+](=O)[O-])ccc3[O-])nc(Nc3ccccc3)[nH]2)cc1 ZINC000036020504 524718068 /nfs/dbraw/zinc/71/80/68/524718068.db2.gz SOISRKNJSNMMRK-ZVHZXABRSA-N -1 0 472.465 4.427 40 30 JIEBRM Cc1cccc2c1nc1nc([N-]N=Cc3cc(Br)cc(Br)c3[O-])[nH+][nH]c2-1 ZINC000015015571 524969314 /nfs/dbraw/zinc/96/93/14/524969314.db2.gz NGLCXXSVNNILTC-IFRROFPPSA-N -1 0 476.132 4.491 40 30 JIEBRM Cn1c2cc(Br)c(Br)cc2nc1/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000016363850 527020403 /nfs/dbraw/zinc/02/04/03/527020403.db2.gz VGPHEKHOPAYAFU-CNHKJKLMSA-N -1 0 454.078 4.463 40 30 JIEBRM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccc(Br)cc1 ZINC000006446319 554540511 /nfs/dbraw/zinc/54/05/11/554540511.db2.gz LBFZZFRJSIPTDL-LNYGYFNRSA-N -1 0 470.319 4.292 40 30 JIEBRM CC(C)[C@@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000012880584 556123438 /nfs/dbraw/zinc/12/34/38/556123438.db2.gz LVVRSDDTONALDH-JYIYSKRVSA-N -1 0 474.642 4.298 40 30 JIEBRM CN1C(=O)[C@H](CC(=O)Nc2cccc(C(=O)[O-])c2)S/C1=N/c1ccc(Cl)c(Cl)c1 ZINC000101662783 569802666 /nfs/dbraw/zinc/80/26/66/569802666.db2.gz SRFJPGWLNLJRBH-AZCDHQAESA-N -1 0 452.319 4.282 40 30 JIEBRM CCN1c2ccccc2C(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccc(C)cc2C)C1=O ZINC000102980362 569830406 /nfs/dbraw/zinc/83/04/06/569830406.db2.gz SIHPSDKFCVEBDB-WNAAXNPUSA-N -1 0 493.545 4.195 40 30 JIEBRM C=CCOc1c(Br)cc(C=C(Sc2n[nH]c(CCC)n2)C(=O)[O-])cc1OC ZINC000408633169 569984273 /nfs/dbraw/zinc/98/42/73/569984273.db2.gz WSSRCLIURYXYAU-UVTDQMKNSA-N -1 0 454.346 4.311 40 30 JIEBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(OCC#N)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408633515 569984584 /nfs/dbraw/zinc/98/45/84/569984584.db2.gz ZDWMCYIPWDCZII-ZDLGFXPLSA-N -1 0 472.910 4.262 40 30 JIEBRM CCn1c(S/C(=C\c2ccc(OCC#N)c(OC)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633571 569984595 /nfs/dbraw/zinc/98/45/95/569984595.db2.gz NXYUHFJIFMNQQP-NHDPSOOVSA-N -1 0 496.545 4.111 40 30 JIEBRM C#CCOc1ccc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)n2CC)C(=O)[O-])cc1 ZINC000408634209 569985027 /nfs/dbraw/zinc/98/50/27/569985027.db2.gz SCGZZFRURIDDDA-MTJSOVHGSA-N -1 0 465.531 4.212 40 30 JIEBRM COc1cc(OC)cc(-c2nc(SC(=Cc3cn(CC#N)c4ccccc34)C(=O)[O-])n[nH]2)c1 ZINC000408634659 569985291 /nfs/dbraw/zinc/98/52/91/569985291.db2.gz WFJOUYUUHLKGRG-JAIQZWGSSA-N -1 0 461.503 4.185 40 30 JIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc(OC)c1OCc1ccccc1 ZINC000408692089 570015302 /nfs/dbraw/zinc/01/53/02/570015302.db2.gz DDBMGBUXUDXNTB-PXLXIMEGSA-N -1 0 460.530 4.407 40 30 JIEBRM Cc1cc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)[O-])cc3)S2)cc(C)c1Br ZINC000408759533 570036430 /nfs/dbraw/zinc/03/64/30/570036430.db2.gz GPKURRAYEPUQJU-SXGWCWSVSA-N -1 0 461.337 4.421 40 30 JIEBRM C=CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(OCc3ccccc3)cc2)C1=O ZINC000408800191 570045148 /nfs/dbraw/zinc/04/51/48/570045148.db2.gz NOINHLIMJLGMNB-HAVVHWLPSA-N -1 0 454.482 4.497 40 30 JIEBRM C=CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(OCC)cc2)C1=O ZINC000408801003 570045445 /nfs/dbraw/zinc/04/54/45/570045445.db2.gz RAEHDQQZNYWEHI-QGOAFFKASA-N -1 0 471.307 4.079 40 30 JIEBRM C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OCC ZINC000408803244 570046510 /nfs/dbraw/zinc/04/65/10/570046510.db2.gz MXGFBSRKOJAQHQ-WOJGMQOQSA-N -1 0 452.894 4.034 40 30 JIEBRM COc1cc(C=Nn2c(=O)c(C)n[n-]c2=S)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000408815232 570050306 /nfs/dbraw/zinc/05/03/06/570050306.db2.gz USYUVMNXKQYBGL-LSFURLLWSA-N -1 0 451.335 4.012 40 30 JIEBRM C#CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(OCc3ccc(C)cc3)cc2)C1=O ZINC000408821285 570052035 /nfs/dbraw/zinc/05/20/35/570052035.db2.gz FPZFXZKGRIOMES-JJIBRWJFSA-N -1 0 466.493 4.252 40 30 JIEBRM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Br)c1OCC#N ZINC000408847107 570054823 /nfs/dbraw/zinc/05/48/23/570054823.db2.gz LKLBDVINOKEQQN-LICLKQGHSA-N -1 0 498.333 4.033 40 30 JIEBRM 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COc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc(Br)c1OCC#N ZINC000059136132 195391151 /nfs/dbraw/zinc/39/11/51/195391151.db2.gz WOLCEUNOLLKSAW-XYOKQWHBSA-N -1 0 490.310 4.171 40 30 JIEBRM CCc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Br)ccc3OCC(=O)[O-])S2)cc1 ZINC000009310829 523875800 /nfs/dbraw/zinc/87/58/00/523875800.db2.gz RHZUGAFWTYZMFR-LICLKQGHSA-N -1 0 461.337 4.367 40 30 JIEBRM CC[C@H](Sc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)[n-]1)C(=O)Nc1nnc(C(C)C)s1 ZINC000015931329 556070455 /nfs/dbraw/zinc/07/04/55/556070455.db2.gz WPNTYTPWYWPMHB-INIZCTEOSA-N -1 0 483.623 4.271 40 30 JIEBRM CCN1C(=O)C(=CNc2ccccc2)S/C1=N\[N-]c1nc(-c2ccc(O)c(O)c2)cs1 ZINC000017222645 556242816 /nfs/dbraw/zinc/24/28/16/556242816.db2.gz QCRYTXCQPSMYAX-HSVKZCTASA-N -1 0 453.549 4.453 40 30 JIEBRM CCCCNC(=O)N=S(=O)([O-])c1ccc(NC(=O)CCCOc2ccc(CC)cc2)cc1 ZINC000027563935 556297488 /nfs/dbraw/zinc/29/74/88/556297488.db2.gz VXJVKMSISYYDGA-UHFFFAOYSA-N -1 0 461.584 4.039 40 30 JIEBRM COC(=O)c1ccc(/N=C/c2cc(Br)cc(I)c2[O-])cc1 ZINC000059426307 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ZINC000107590110 569856595 /nfs/dbraw/zinc/85/65/95/569856595.db2.gz WFHLGKRGIOHZTH-DJKKODMXSA-N -1 0 491.887 4.054 40 30 JIEBRM N#Cc1c2ccccc2sc1NC=C1C(=O)[N-]C(=S)N(c2ccc(Br)cc2)C1=O ZINC000408744145 570033164 /nfs/dbraw/zinc/03/31/64/570033164.db2.gz YWYHRLXTXJUAIU-MQEPLNOPSA-N -1 0 483.372 4.302 40 30 JIEBRM C=CCOc1cc(Br)c(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1OCC ZINC000408767494 570038194 /nfs/dbraw/zinc/03/81/94/570038194.db2.gz LJETYUXOJOPSOF-GZTJUZNOSA-N -1 0 485.334 4.387 40 30 JIEBRM C=CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1OCC ZINC000408773962 570039598 /nfs/dbraw/zinc/03/95/98/570039598.db2.gz UQZJNUANBOLPMV-GZTJUZNOSA-N -1 0 485.334 4.387 40 30 JIEBRM CN1C(=O)/C(=C/c2ccc(I)cc2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000408787831 570043576 /nfs/dbraw/zinc/04/35/76/570043576.db2.gz GUXIYYMJFMFLBS-DOOOOMTHSA-N -1 0 464.284 4.223 40 30 JIEBRM C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1Br ZINC000408849403 570055167 /nfs/dbraw/zinc/05/51/67/570055167.db2.gz WMYXCPLHUSBMTN-CXUHLZMHSA-N -1 0 487.737 4.398 40 30 JIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(OCC)ccc3OCC)C2=O)ccc1OCC ZINC000408859997 570057133 /nfs/dbraw/zinc/05/71/33/570057133.db2.gz WWZZVACTOJYHEE-HMMYKYKNSA-N -1 0 464.518 4.278 40 30 JIEBRM C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1OC ZINC000408859529 570057161 /nfs/dbraw/zinc/05/71/61/570057161.db2.gz UWOMKFWAIRRXTR-XYOKQWHBSA-N -1 0 495.771 4.499 40 30 JIEBRM C=CCOc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)c1 ZINC000408934675 570081141 /nfs/dbraw/zinc/08/11/41/570081141.db2.gz FQMHRFCJCPCJPX-ULJHMMPZSA-N -1 0 454.482 4.497 40 30 JIEBRM NC(=O)COc1ccc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000408961745 570086136 /nfs/dbraw/zinc/08/61/36/570086136.db2.gz DSJFKRAYOGDGEA-RJYUMJHYSA-N -1 0 487.537 4.053 40 30 JIEBRM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCC#N)c(Br)c3)C2=O)cc1 ZINC000408981588 570090913 /nfs/dbraw/zinc/09/09/13/570090913.db2.gz BUWQUSMBTXCKIM-DHDCSXOGSA-N -1 0 488.725 4.234 40 30 JIEBRM COc1cc(/C=C2\SC(=Nc3ccccc3)N(C[C@@H]3CCCO3)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000409011122 570099594 /nfs/dbraw/zinc/09/95/94/570099594.db2.gz MHHQUNMPSGMPSG-CXHFXNTESA-N -1 0 482.558 4.330 40 30 JIEBRM COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000409211571 570170007 /nfs/dbraw/zinc/17/00/07/570170007.db2.gz OECNERXAEXMPFR-GJSGBMFSSA-N -1 0 471.373 4.010 40 30 JIEBRM COc1cccc(/C=C2\SC(=Nc3ccccc3)N(C[C@@H]3CCCO3)C2=O)c1O[C@H](C)C(=O)[O-] ZINC000409232161 570178190 /nfs/dbraw/zinc/17/81/90/570178190.db2.gz HFIBESBPZRJJLW-HMMVVNSUSA-N -1 0 482.558 4.330 40 30 JIEBRM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cc(C)ccc3C)C2=O)c(C)n1-c1ccc(C#N)cc1 ZINC000409245629 570183939 /nfs/dbraw/zinc/18/39/39/570183939.db2.gz WSPPDPKTJZGXQR-LPYMAVHISA-N -1 0 454.555 4.414 40 30 JIEBRM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1ccccc1Br ZINC000408535320 570189846 /nfs/dbraw/zinc/18/98/46/570189846.db2.gz NPRKZVDAJXIFIM-GFCCVEGCSA-N -1 0 454.202 4.069 40 30 JIEBRM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1ccccc1Br ZINC000408535323 570189901 /nfs/dbraw/zinc/18/99/01/570189901.db2.gz NPRKZVDAJXIFIM-LBPRGKRZSA-N -1 0 454.202 4.069 40 30 JIEBRM C[C@H](Oc1cccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)c1)C(=O)[O-] ZINC000409291937 570194191 /nfs/dbraw/zinc/19/41/91/570194191.db2.gz YXTHFIJWBVCHJO-ZDUSSCGKSA-N -1 0 472.339 4.191 40 30 JIEBRM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)[O-])cc1 ZINC000409300976 570196667 /nfs/dbraw/zinc/19/66/67/570196667.db2.gz BQFIUZAGWLVQRY-ZDUSSCGKSA-N -1 0 458.312 4.018 40 30 JIEBRM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(=O)[O-] ZINC000409324061 570201684 /nfs/dbraw/zinc/20/16/84/570201684.db2.gz RTOQTQVIEFFXLF-ZDUSSCGKSA-N -1 0 488.338 4.027 40 30 JIEBRM CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Br)c1OCC(=O)[O-] ZINC000059106048 195388946 /nfs/dbraw/zinc/38/89/46/195388946.db2.gz UBCOBTFRHTWTJQ-CXUHLZMHSA-N -1 0 495.326 4.342 40 30 JIEBRM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc(OC)c1OCC#N ZINC000059136392 195391818 /nfs/dbraw/zinc/39/18/18/195391818.db2.gz QVDKPEPYIDMWHX-FOWTUZBSSA-N -1 0 451.479 4.137 40 30 JIEBRM C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CC(C)C)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000012873926 518351786 /nfs/dbraw/zinc/35/17/86/518351786.db2.gz DXDKYFIPLDXNTI-MEHJVQCWSA-N -1 0 498.664 4.302 40 30 JIEBRM CCN(CC)S(=O)(=O)c1cccc(-c2n[n-]c(=S)n2N=Cc2ccc(Br)cc2)c1 ZINC000006173354 520816580 /nfs/dbraw/zinc/81/65/80/520816580.db2.gz AVYPWHNNJIRTFN-FYJGNVAPSA-N -1 0 494.440 4.283 40 30 JIEBRM O=S(=O)([N-]/N=C\c1cc(Br)ccc1O)c1cc(Cl)c(Cl)cc1Cl ZINC000017379853 556260395 /nfs/dbraw/zinc/26/03/95/556260395.db2.gz HNDQGVKMYGDADY-FXBPXSCXSA-N -1 0 458.548 4.427 40 30 JIEBRM C=C(CCC(=O)[O-])[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@H]3O ZINC000257379120 560041534 /nfs/dbraw/zinc/04/15/34/560041534.db2.gz APMICFQMLNFXRZ-DCGDZMEZSA-N -1 0 456.579 4.055 40 30 biogenic,in-vitro JIEBRM C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](CC(C)C)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000059478084 569604822 /nfs/dbraw/zinc/60/48/22/569604822.db2.gz DXDKYFIPLDXNTI-SKCRJRIMSA-N -1 0 498.664 4.302 40 30 JIEBRM CCCCCCCC/C=C\CCCCCCCC(=O)ON1C(=O)C[C@@H](S(=O)(=O)[O-])C1=O ZINC000072400457 569703628 /nfs/dbraw/zinc/70/36/28/569703628.db2.gz LFZDKQJJMZRWMV-ZBTAVZRMSA-N -1 0 459.605 4.497 40 30 in-vitro JIEBRM Cc1c(C#N)c2nc3ccccc3n2c(O)c1C=C1C(=O)[N-]N(c2cc(Cl)cc(Cl)c2)C1=O ZINC000100165618 569754517 /nfs/dbraw/zinc/75/45/17/569754517.db2.gz CSPKREDQWPFCCC-SXGWCWSVSA-N -1 0 478.295 4.141 40 30 JIEBRM O=C([N-]CCCCCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100494996 569762183 /nfs/dbraw/zinc/76/21/83/569762183.db2.gz ZEZRVWHSPTVBAH-UHFFFAOYSA-N -1 0 463.234 4.394 40 30 JIEBRM CCCCCCCCCCCCCCCCC(=O)O[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)[O-] ZINC000101040794 569780462 /nfs/dbraw/zinc/78/04/62/569780462.db2.gz ATFRKXJEEHZLCP-PMACEKPBSA-N -1 0 468.678 4.454 40 30 JIEBRM Cc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c(Br)c1 ZINC000408740477 570031917 /nfs/dbraw/zinc/03/19/17/570031917.db2.gz GGUNBEMIGIEFOK-UWPAOYMWSA-N -1 0 495.196 4.286 40 30 JIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3C)C2=O)ccc1O ZINC000408741109 570032207 /nfs/dbraw/zinc/03/22/07/570032207.db2.gz KEUZLQDULPDUHE-LFIBNONCSA-N -1 0 457.349 4.023 40 30 JIEBRM CCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C1=O)CCCC2 ZINC000408741569 570032279 /nfs/dbraw/zinc/03/22/79/570032279.db2.gz MTVMVBRKZFTRQC-OWLNGIFZSA-N -1 0 490.006 4.223 40 30 JIEBRM Cc1ccc(Cl)cc1NC=C1C(=O)[N-]C(=S)N(c2ccc(Br)cc2)C1=O ZINC000408741323 570032330 /nfs/dbraw/zinc/03/23/30/570032330.db2.gz LEPBTVCIXYJKSU-SLSPDHCBSA-N -1 0 450.745 4.177 40 30 JIEBRM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCc3ccccc3C#N)C2=O)c1 ZINC000408779381 570041047 /nfs/dbraw/zinc/04/10/47/570041047.db2.gz VWQKUWCUOKQNQO-OEAKJJBVSA-N -1 0 451.482 4.421 40 30 JIEBRM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCC)cc3)C2=O)cc1OCC ZINC000408809557 570048615 /nfs/dbraw/zinc/04/86/15/570048615.db2.gz HVKCDLOWLYHEMH-LDADJPATSA-N -1 0 470.909 4.369 40 30 JIEBRM C=CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3C)C2=O)cc1OC ZINC000408810683 570049005 /nfs/dbraw/zinc/04/90/05/570049005.db2.gz MPTWWXNAYNKQQA-MHWRWJLKSA-N -1 0 485.334 4.306 40 30 JIEBRM C#CCOc1c(/C=C2\SC(=Nc3cccc(C(=O)[O-])c3)NC2=O)cc(Br)cc1OC ZINC000408811040 570049079 /nfs/dbraw/zinc/04/90/79/570049079.db2.gz KHZCBRPTMBBKHM-YVLHZVERSA-N -1 0 487.331 4.060 40 30 JIEBRM C#CCOc1c(Cl)cc(/C=C2\SC(=Nc3ccc(C(=O)[O-])cc3)NC2=O)cc1OCC ZINC000408814034 570049875 /nfs/dbraw/zinc/04/98/75/570049875.db2.gz PQPYGCSMDOOBDB-PDGQHHTCSA-N -1 0 456.907 4.341 40 30 JIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc(Br)c1OCC ZINC000408844425 570054249 /nfs/dbraw/zinc/05/42/49/570054249.db2.gz IOVNSZXUMMVHJZ-GZTJUZNOSA-N -1 0 473.298 4.382 40 30 JIEBRM C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1Cl ZINC000408896733 570067336 /nfs/dbraw/zinc/06/73/36/570067336.db2.gz HQVBRFORSWCCTA-GDNBJRDFSA-N -1 0 473.710 4.089 40 30 JIEBRM C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)cc3C)C2=O)cc1Cl ZINC000408898005 570067609 /nfs/dbraw/zinc/06/76/09/570067609.db2.gz KJMMPXGTPQZVGX-GDNBJRDFSA-N -1 0 473.710 4.089 40 30 JIEBRM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OCCCC)cc3)C2=O)cc1OC ZINC000408898387 570067763 /nfs/dbraw/zinc/06/77/63/570067763.db2.gz LWOHIIZTFDORKS-HKWRFOASSA-N -1 0 450.491 4.105 40 30 JIEBRM C#CCOc1ccc(Br)cc1/C=C1/C(=O)[N-]C(=O)N(c2ccc(OCCCC)cc2)C1=O ZINC000408898401 570067769 /nfs/dbraw/zinc/06/77/69/570067769.db2.gz MAKHBHVGYOSNKV-HKWRFOASSA-N -1 0 497.345 4.306 40 30 JIEBRM O=C([O-])COc1c(Br)cc(C=C2C(=O)c3ccccc3C2=O)cc1Br ZINC000408910384 570072372 /nfs/dbraw/zinc/07/23/72/570072372.db2.gz JXNXSICRKBWODK-UHFFFAOYSA-N -1 0 466.081 4.138 40 30 JIEBRM Cc1ccc(N=C2NC(=O)/C(=C\c3cc([N+](=O)[O-])cc(I)c3[O-])S2)cc1 ZINC000408963703 570086785 /nfs/dbraw/zinc/08/67/85/570086785.db2.gz OOSJPMWJUYLNHY-VGOFMYFVSA-N -1 0 481.271 4.105 40 30 JIEBRM COc1cc(/C=C2\SC(=Nc3ccccc3)N(C[C@@H]3CCCO3)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000409011124 570099575 /nfs/dbraw/zinc/09/95/75/570099575.db2.gz MHHQUNMPSGMPSG-OPBRRSQLSA-N -1 0 482.558 4.330 40 30 JIEBRM CCOCCN1C(=O)/C(=C/c2ccc(O[C@@H](C)C(=O)[O-])c(OC)c2)SC1=Nc1ccccc1 ZINC000409014919 570100853 /nfs/dbraw/zinc/10/08/53/570100853.db2.gz QSKNWZOYMVKWRG-JOVHBIDHSA-N -1 0 470.547 4.188 40 30 JIEBRM CCN1C(=O)/C(=C/c2ccc(O[C@@H](C)C(=O)[O-])c(OC)c2)SC1=Nc1ccc(N(C)C)cc1 ZINC000409020578 570102803 /nfs/dbraw/zinc/10/28/03/570102803.db2.gz QROVKGPAJOZZLC-BXJNMILLSA-N -1 0 469.563 4.237 40 30 JIEBRM C=CCOc1c(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(CC)C2=O)cc([N+](=O)[O-])cc1OC ZINC000409056918 570112242 /nfs/dbraw/zinc/11/22/42/570112242.db2.gz FIXBCKMCUVQROK-CDYFAGBUSA-N -1 0 483.502 4.490 40 30 JIEBRM CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(CC)C2=O)ccc1OCC#N ZINC000409061703 570114528 /nfs/dbraw/zinc/11/45/28/570114528.db2.gz GHXQAHIYRFVBRT-UHCYRAGWSA-N -1 0 451.504 4.310 40 30 JIEBRM C#CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC ZINC000409071154 570118389 /nfs/dbraw/zinc/11/83/89/570118389.db2.gz FGDYBRJSDVJBCY-GZTJUZNOSA-N -1 0 485.323 4.409 40 30 JIEBRM O=C([O-])CCN1C2=C(C(=O)CCC2)C(c2cc(Br)ccc2O)C2=C1CCCC2=O ZINC000409075615 570119844 /nfs/dbraw/zinc/11/98/44/570119844.db2.gz XMAFGTITRJCABB-UHFFFAOYSA-N -1 0 460.324 4.043 40 30 JIEBRM N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(Br)ccc2OCC(=O)[O-])C1=O ZINC000409154955 570150192 /nfs/dbraw/zinc/15/01/92/570150192.db2.gz PAMUBEUHYPSMRO-CAOOACKPSA-N -1 0 473.304 4.021 40 30 JIEBRM Cc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3cccc(Br)c3)c(C#N)c2=O)cc1C ZINC000409205434 570166947 /nfs/dbraw/zinc/16/69/47/570166947.db2.gz ILJJSYBUSJWAMV-CLFYSBASSA-N -1 0 450.292 4.352 40 30 JIEBRM CN(/N=C/c1ccc(-c2cccc(C(=O)[O-])c2)o1)c1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000409214128 570171527 /nfs/dbraw/zinc/17/15/27/570171527.db2.gz WEURWRJEIOBYQZ-OVVQPSECSA-N -1 0 489.580 4.281 40 30 JIEBRM O=C([O-])CNc1nc(Nc2c(F)cccc2C(F)(F)F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329032228 570182369 /nfs/dbraw/zinc/18/23/69/570182369.db2.gz QNEQEWDXPQDUSM-UHFFFAOYSA-N -1 0 490.335 4.284 40 30 JIEBRM CCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C1=O)CCCC2 ZINC000408531632 570188038 /nfs/dbraw/zinc/18/80/38/570188038.db2.gz HEHXYBDTCGXORJ-OAHLLOKOSA-N -1 0 473.938 4.059 40 30 JIEBRM CCOc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc(Br)c1OCC(=O)[O-] ZINC000408533128 570188900 /nfs/dbraw/zinc/18/89/00/570188900.db2.gz XBFFUJIREOFFIK-YBEGLDIGSA-N -1 0 477.336 4.203 40 30 JIEBRM CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)[O-])c2ccccc12 ZINC000409277256 570190037 /nfs/dbraw/zinc/19/00/37/570190037.db2.gz AIPAYNUVUBGXSX-UHFFFAOYSA-N -1 0 481.350 4.378 40 30 JIEBRM O=C([O-])COc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)cc1 ZINC000409281997 570191427 /nfs/dbraw/zinc/19/14/27/570191427.db2.gz NSWOCBHMEUHUOW-UHFFFAOYSA-N -1 0 467.403 4.428 40 30 JIEBRM COc1cccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c1O[C@@H](C)C(=O)[O-] ZINC000409289617 570193517 /nfs/dbraw/zinc/19/35/17/570193517.db2.gz HHHSPVVZAJZIGU-ZDUSSCGKSA-N -1 0 488.338 4.025 40 30 JIEBRM C[C@@H](Oc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)c2ccccc2nc1-c1cc2ccccc2o1)C(=O)[O-] ZINC000409295973 570195273 /nfs/dbraw/zinc/19/52/73/570195273.db2.gz PRTCQLWDUFEHOZ-OAHLLOKOSA-N -1 0 498.451 4.452 40 30 JIEBRM CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(=O)[O-])ccc2ccccc21 ZINC000409298452 570196038 /nfs/dbraw/zinc/19/60/38/570196038.db2.gz NEOGHYOUKXEFEI-UHFFFAOYSA-N -1 0 480.318 4.220 40 30 JIEBRM COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)ccc1OCC(=O)[O-] ZINC000409301402 570196783 /nfs/dbraw/zinc/19/67/83/570196783.db2.gz BBMPIWXEWOZSOV-UHFFFAOYSA-N -1 0 497.429 4.437 40 30 JIEBRM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000409312485 570199423 /nfs/dbraw/zinc/19/94/23/570199423.db2.gz LTJUXOUXZYUBSY-LLVKDONJSA-N -1 0 475.299 4.177 40 30 JIEBRM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)[O-] ZINC000409316517 570200300 /nfs/dbraw/zinc/20/03/00/570200300.db2.gz YRXHYCOCKJIUDW-CYBMUJFWSA-N -1 0 458.312 4.018 40 30 JIEBRM COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(Br)c1OCc1ccc(C#N)cc1 ZINC000409326332 570202172 /nfs/dbraw/zinc/20/21/72/570202172.db2.gz AJMSCFBAFZIEMW-SREVYHEPSA-N -1 0 499.277 4.188 40 30 JIEBRM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc(Br)c1OCC#N ZINC000059135484 195390450 /nfs/dbraw/zinc/39/04/50/195390450.db2.gz IIRUSTHGZXHXNL-OQLLNIDSSA-N -1 0 488.269 4.396 40 30 JIEBRM CN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N/c1cc(Cl)cc(Cl)c1 ZINC000102406642 130127091 /nfs/dbraw/zinc/12/70/91/130127091.db2.gz OPNVVITVHRGZEZ-AZCDHQAESA-N -1 0 452.319 4.282 40 30 JIEBRM Cc1nn(C)c(Cl)c1CN=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C)cc1C ZINC000025043112 527665072 /nfs/dbraw/zinc/66/50/72/527665072.db2.gz DAVACWQEJXWOOD-SSDVNMTOSA-N -1 0 476.946 4.154 40 30 JIEBRM CC(C)[C@H](NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000059485817 569605258 /nfs/dbraw/zinc/60/52/58/569605258.db2.gz LVVRSDDTONALDH-UAHVMXLGSA-N -1 0 474.642 4.298 40 30 JIEBRM CCCCCCCC/C=C/CCCCCCCC(=O)ON1C(=O)C[C@@H](S(=O)(=O)[O-])C1=O ZINC000100006933 569751273 /nfs/dbraw/zinc/75/12/73/569751273.db2.gz LFZDKQJJMZRWMV-JBVUFVISSA-N -1 0 459.605 4.497 40 30 in-vitro JIEBRM C#CCOc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(C(=O)[O-])cc2)N(C)C1=O ZINC000100319183 569757405 /nfs/dbraw/zinc/75/74/05/569757405.db2.gz FIRHMASOAIPVFR-LMCHCYRTSA-N -1 0 471.332 4.393 40 30 JIEBRM COCc1cc(C)nc(N=NCc2cc(Br)c([O-])c(Br)c2)c1C#N ZINC000036487771 569776235 /nfs/dbraw/zinc/77/62/35/569776235.db2.gz ZONWXMJRDOQLST-SCDVKCJHSA-N -1 0 454.122 4.085 40 30 JIEBRM CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](CO)C(=O)[O-])C2=O)cc1OCC ZINC000101014746 569779261 /nfs/dbraw/zinc/77/92/61/569779261.db2.gz UDKFLLFVRSMQKH-HDAKKWKLSA-N -1 0 481.636 4.471 40 30 JIEBRM 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40 30 JIEBRM C#CCOc1cc(OC)ccc1/C=C1/C(=O)[N-]C(=O)N(c2cc(C(F)(F)F)ccc2Cl)C1=O ZINC000408832044 570052744 /nfs/dbraw/zinc/05/27/44/570052744.db2.gz PTDUSFVAJFKDAG-DHDCSXOGSA-N -1 0 478.810 4.046 40 30 JIEBRM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OCCCC)cc3)C2=O)cc1OCC ZINC000408898754 570067878 /nfs/dbraw/zinc/06/78/78/570067878.db2.gz MLOYEHIAVCRKAR-PGMHBOJBSA-N -1 0 464.518 4.495 40 30 JIEBRM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OCCC)cc3)C2=O)cc1OCC ZINC000408901533 570068829 /nfs/dbraw/zinc/06/88/29/570068829.db2.gz YOXOEPFUXIKQDZ-HKWRFOASSA-N -1 0 450.491 4.105 40 30 JIEBRM N#Cc1ccccc1Cn1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)c2ccccc21 ZINC000408910887 570072550 /nfs/dbraw/zinc/07/25/50/570072550.db2.gz LUOKJSRESVHTQY-FSJBWODESA-N -1 0 464.456 4.367 40 30 JIEBRM Cc1cc(C(=O)[O-])ccc1N=C1S/C(=C\c2ccc(O)c(I)c2)C(=O)N1C ZINC000408961770 570086127 /nfs/dbraw/zinc/08/61/27/570086127.db2.gz DWNRCCILZRAMFQ-HOEQWYPASA-N -1 0 494.310 4.237 40 30 JIEBRM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccccc4C#N)cc3)C2=O)cc1 ZINC000408984549 570091875 /nfs/dbraw/zinc/09/18/75/570091875.db2.gz IWPQDSIEKNJYKS-IWIPYMOSSA-N -1 0 451.482 4.366 40 30 JIEBRM CCOc1ccc(N=C2S/C(=C\c3ccc(O[C@@H](C)C(=O)[O-])c(OC)c3)C(=O)N2C)cc1 ZINC000409013595 570100359 /nfs/dbraw/zinc/10/03/59/570100359.db2.gz MWNNPIXNWLWXND-FZSCHQNHSA-N -1 0 456.520 4.180 40 30 JIEBRM C=CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000409047640 570109072 /nfs/dbraw/zinc/10/90/72/570109072.db2.gz PCHOLJZENFSXDL-OQLLNIDSSA-N -1 0 462.245 4.133 40 30 JIEBRM C=CCOc1c(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc([N+](=O)[O-])cc1OC ZINC000409062159 570114841 /nfs/dbraw/zinc/11/48/41/570114841.db2.gz OQMLKUJDQKKCQJ-ZDQJFFFYSA-N -1 0 469.475 4.100 40 30 JIEBRM C#CCOc1ccc(Cl)cc1C1C2=C(CCCC2=O)N(CCC(=O)[O-])C2=C1C(=O)CCC2 ZINC000409064386 570115780 /nfs/dbraw/zinc/11/57/80/570115780.db2.gz PFVMGQMFJXRGES-UHFFFAOYSA-N -1 0 453.922 4.240 40 30 JIEBRM C#CCOc1ccc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc1Br ZINC000409074852 570119615 /nfs/dbraw/zinc/11/96/15/570119615.db2.gz NEUZLEZZVGWSPO-UHFFFAOYSA-N -1 0 498.373 4.349 40 30 JIEBRM C=CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(Cc2ccc(OCCC)c(OCC)c2)C1=O ZINC000409189765 570161434 /nfs/dbraw/zinc/16/14/34/570161434.db2.gz IIVMAISWJDMVTP-CAPFRKAQSA-N -1 0 464.518 4.101 40 30 JIEBRM N#Cc1c(=O)n(-c2ccc(Cl)cc2)nc(C(=O)[O-])c1/C=C\c1cc([N+](=O)[O-])ccc1Cl ZINC000409193591 570162714 /nfs/dbraw/zinc/16/27/14/570162714.db2.gz HIQINGBMOKEXGT-XFSBKJJWSA-N -1 0 457.229 4.188 40 30 JIEBRM COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000409212850 570170695 /nfs/dbraw/zinc/17/06/95/570170695.db2.gz ROTAZZJIZCHXAL-IMLXPYHXSA-N -1 0 471.373 4.010 40 30 JIEBRM O=C([O-])c1cccc(-c2ccc(C=NNc3nc(Nc4ccccc4)nc(N4CCCC4)n3)o2)c1 ZINC000409216388 570172654 /nfs/dbraw/zinc/17/26/54/570172654.db2.gz KSYQDKURFVLVDX-WGOQTCKBSA-N -1 0 469.505 4.042 40 30 JIEBRM COc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc(OC)c1O[C@H](C)C(=O)[O-] ZINC000409297888 570195936 /nfs/dbraw/zinc/19/59/36/570195936.db2.gz MVPJYVSPFATMNU-MRXNPFEDSA-N -1 0 479.533 4.196 40 30 JIEBRM CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)[O-])cc1 ZINC000409313535 570199622 /nfs/dbraw/zinc/19/96/22/570199622.db2.gz CHAVOYXHCFLUCA-AWEZNQCLSA-N -1 0 472.339 4.236 40 30 JIEBRM CC(=O)Nc1ccc(/N=C/c2cc(Br)cc(I)c2[O-])cc1 ZINC000003153307 194232457 /nfs/dbraw/zinc/23/24/57/194232457.db2.gz YHQYWWSOXARGNP-QGMBQPNBSA-N -1 0 459.081 4.468 40 30 JIEBRM COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1cccc(C(=O)[O-])c1 ZINC000059249557 195396005 /nfs/dbraw/zinc/39/60/05/195396005.db2.gz CSJNWVBJGLGKOO-FSJBWODESA-N -1 0 466.406 4.235 40 30 JIEBRM COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NC(C)c2cccc(NC(C)=O)c2)c([N+](=O)[O-])c1 ZINC000096398879 130075419 /nfs/dbraw/zinc/07/54/19/130075419.db2.gz QQXXVMQRFVKUDG-MYYYXRDXSA-N -1 0 497.533 4.199 40 30 JIEBRM CC[C@@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)[O-] ZINC000014558529 521898542 /nfs/dbraw/zinc/89/85/42/521898542.db2.gz SAMXBYLRDCRTCV-HTLRXBQOSA-N -1 0 475.969 4.450 40 30 biogenic,in-vitro JIEBRM CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000013424101 555398178 /nfs/dbraw/zinc/39/81/78/555398178.db2.gz RCXWOGXJWBZWPD-DEZIIBQTSA-N -1 0 465.453 4.384 40 30 JIEBRM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@@H]2c2ccc(F)cc2)cc1OC ZINC000013425482 555399592 /nfs/dbraw/zinc/39/95/92/555399592.db2.gz MARPPHJMQCSZOH-JOCHJYFZSA-N -1 0 471.481 4.066 40 30 JIEBRM CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CN1[C@H](C)C(=O)[O-] ZINC000108227298 560045578 /nfs/dbraw/zinc/04/55/78/560045578.db2.gz WCFJCDWCDZAMPA-RRVVNFOLSA-N -1 0 461.942 4.058 40 30 biogenic,in-vitro JIEBRM O=C([N-][C@](C=C[NH2+]Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(c1ccccc1)C(F)(F)F)C(F)(F)F ZINC000097994619 569748916 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N#Cc1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=O)N(c4cccc(Br)c4)C3=O)o2)cc1 ZINC000409022507 570103350 /nfs/dbraw/zinc/10/33/50/570103350.db2.gz QWAVNFRUKCGTHX-WOJGMQOQSA-N -1 0 462.259 4.247 40 30 JIEBRM C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCC)cc3)C2=O)cc1Cl ZINC000409046167 570108814 /nfs/dbraw/zinc/10/88/14/570108814.db2.gz IYQAWBHLRCOECC-MHWRWJLKSA-N -1 0 459.285 4.071 40 30 JIEBRM C=CCc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(OCC)c1OCC(=O)[O-] ZINC000409065255 570116083 /nfs/dbraw/zinc/11/60/83/570116083.db2.gz ILOQJTYJRPRQRP-UHFFFAOYSA-N -1 0 452.503 4.405 40 30 JIEBRM CCCOc1ccc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc1OC ZINC000409072104 570118653 /nfs/dbraw/zinc/11/86/53/570118653.db2.gz BFGTZFSOTBSUFR-UHFFFAOYSA-N -1 0 453.535 4.372 40 30 JIEBRM C=CCN1C(=O)N/C(=C\c2cc(Cl)c(OCc3cccc(C(=O)[O-])c3)c(OCC)c2)C1=O ZINC000409129269 570139434 /nfs/dbraw/zinc/13/94/34/570139434.db2.gz KQVILECLIHFLKR-WOJGMQOQSA-N -1 0 456.882 4.095 40 30 JIEBRM C=CCOc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(Cc2ccc(OCCC)c(OC)c2)C1=O ZINC000409131037 570140149 /nfs/dbraw/zinc/14/01/49/570140149.db2.gz MSEOUGLKQBWYDV-XMHGGMMESA-N -1 0 484.936 4.364 40 30 JIEBRM CCOc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3ccc(N(CC)CC)cc3)c(C#N)c2=O)cc1 ZINC000409193109 570162622 /nfs/dbraw/zinc/16/26/22/570162622.db2.gz BWLHSNGGIYDKQR-SXGWCWSVSA-N -1 0 458.518 4.218 40 30 JIEBRM CC1(C)CC(=O)C2=C(C1)N(CC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1ccc([N+](=O)[O-])cc1 ZINC000409202618 570166016 /nfs/dbraw/zinc/16/60/16/570166016.db2.gz SFAXMCBHTBNTDX-UHFFFAOYSA-N -1 0 452.507 4.365 40 30 JIEBRM N#Cc1c(=O)n(-c2ccc(Cl)cc2)nc(C(=O)[O-])c1/C=C\c1cccc(Br)c1 ZINC000409204275 570166710 /nfs/dbraw/zinc/16/67/10/570166710.db2.gz FDYAOHNXJPNLQY-WTKPLQERSA-N -1 0 456.683 4.389 40 30 JIEBRM Cc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3cc([N+](=O)[O-])ccc3Cl)c(C#N)c2=O)cc1C ZINC000409207568 570167784 /nfs/dbraw/zinc/16/77/84/570167784.db2.gz XUZPLNCNCUXORQ-DAXSKMNVSA-N -1 0 450.838 4.151 40 30 JIEBRM COc1cccc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)c1O[C@H](C)C(=O)[O-] ZINC000409237216 570180221 /nfs/dbraw/zinc/18/02/21/570180221.db2.gz IKNBOVUIBUIHSR-FFCYNSPCSA-N -1 0 477.336 4.201 40 30 JIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)c(Cl)c3)C2=O)cc(OC)c1OC ZINC000409249065 570185174 /nfs/dbraw/zinc/18/51/74/570185174.db2.gz JFEBSSIYRFVGFA-LICLKQGHSA-N -1 0 456.951 4.225 40 30 JIEBRM C[C@@H](Oc1c(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cccc1[N+](=O)[O-])C(=O)[O-] ZINC000409274455 570189693 /nfs/dbraw/zinc/18/96/93/570189693.db2.gz DDPGHHKLIIZZDM-OAHLLOKOSA-N -1 0 498.451 4.452 40 30 JIEBRM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccc(C(F)(F)F)c1 ZINC000408538172 570191101 /nfs/dbraw/zinc/19/11/01/570191101.db2.gz YXYNIBHCJBWDRW-CQSZACIVSA-N -1 0 454.202 4.069 40 30 JIEBRM COc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)[O-] ZINC000409281486 570191330 /nfs/dbraw/zinc/19/13/30/570191330.db2.gz MNVROWQMJUSYQG-HNNXBMFYSA-N -1 0 494.504 4.095 40 30 JIEBRM C[C@@H](Oc1cc(N(C)C)ccc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1)C(=O)[O-] ZINC000409300325 570196555 /nfs/dbraw/zinc/19/65/55/570196555.db2.gz YKAGFQXUWHJDFK-QGZVFWFLSA-N -1 0 462.550 4.244 40 30 JIEBRM COc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc(Cl)c1OCC(=O)[O-] ZINC000409305862 570197935 /nfs/dbraw/zinc/19/79/35/570197935.db2.gz NRKVNAMOYUPXQH-UHFFFAOYSA-N -1 0 469.925 4.452 40 30 JIEBRM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)[O-])c(OC)c1 ZINC000409316989 570200488 /nfs/dbraw/zinc/20/04/88/570200488.db2.gz NHVNJSVOHCOOLM-ZDUSSCGKSA-N -1 0 488.338 4.027 40 30 JIEBRM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(=O)[O-])c2ccccc12 ZINC000409326942 570202425 /nfs/dbraw/zinc/20/24/25/570202425.db2.gz OZRDEBCUNFHHEJ-UHFFFAOYSA-N -1 0 481.350 4.341 40 30 JIEBRM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)[O-] ZINC000409330403 570203920 /nfs/dbraw/zinc/20/39/20/570203920.db2.gz ADQMQRFKDAJDCG-UHFFFAOYSA-N -1 0 478.730 4.111 40 30 JIEBRM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc(OC)c1OCC(=O)OCC ZINC000059136391 195391730 /nfs/dbraw/zinc/39/17/30/195391730.db2.gz MTPQMMOVYMVVDU-SFQUDFHCSA-N -1 0 498.532 4.176 40 30 JIEBRM C=CCc1cc(/C=C2\S/C(=N/c3ccc(CC)cc3)NC2=O)cc(OC)c1OCC(=O)[O-] ZINC000059248588 195395881 /nfs/dbraw/zinc/39/58/81/195395881.db2.gz JVNHEUQBCVDPBM-MOSHPQCFSA-N -1 0 452.532 4.341 40 30 JIEBRM COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3cc(Cl)c([O-])c(Cl)c3)S2)cc1 ZINC000013423927 522114954 /nfs/dbraw/zinc/11/49/54/522114954.db2.gz OPUIPQPAYAOJIT-SXDATVTGSA-N -1 0 482.345 4.076 40 30 JIEBRM COc1ccccc1C(=O)Oc1ccc2ccccc2c1/C=N/Nc1nc(=O)c(C(C)(C)C)n[n-]1 ZINC000016776891 524363403 /nfs/dbraw/zinc/36/34/03/524363403.db2.gz PSCMTJQLCBIMQG-JFLMPSFJSA-N -1 0 471.517 4.289 40 30 JIEBRM COc1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)/N=C2\N=C3C=CC=CN3Cc3ccccc32)c1 ZINC000006250857 524645338 /nfs/dbraw/zinc/64/53/38/524645338.db2.gz LALDWCLHNZRZNR-WCTVFOPTSA-N -1 0 498.564 4.381 40 30 JIEBRM Cc1ccc(N2C(=O)C(=CNc3ccc(Br)c(Cl)c3)C(=O)[N-]C2=S)cc1 ZINC000016292799 524929552 /nfs/dbraw/zinc/92/95/52/524929552.db2.gz PPCQNZXOXZMBAP-OGTYSZTOSA-N -1 0 450.745 4.177 40 30 JIEBRM C=CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1-c1ccc(Br)cc1 ZINC000013346600 555377123 /nfs/dbraw/zinc/37/71/23/555377123.db2.gz JUNHWWQAEBRRGL-UHFFFAOYSA-N -1 0 473.352 4.323 40 30 JIEBRM C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000014133469 555702105 /nfs/dbraw/zinc/70/21/05/555702105.db2.gz MDZCBLRCJUZFMZ-UHFFFAOYSA-N -1 0 452.536 4.089 40 30 JIEBRM CC[C@@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)[O-] ZINC000014558523 555834727 /nfs/dbraw/zinc/83/47/27/555834727.db2.gz SAMXBYLRDCRTCV-LBSYJMIRSA-N -1 0 475.969 4.450 40 30 biogenic,in-vitro JIEBRM CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)[O-] ZINC000014558526 555835107 /nfs/dbraw/zinc/83/51/07/555835107.db2.gz SAMXBYLRDCRTCV-PSENDNTCSA-N -1 0 475.969 4.450 40 30 biogenic,in-vitro JIEBRM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC(C)c1ccc(F)cc1 ZINC000012562594 556056636 /nfs/dbraw/zinc/05/66/36/556056636.db2.gz HYLFIUDCPNEVLA-OEAKJJBVSA-N -1 0 458.471 4.379 40 30 JIEBRM O=C([O-])COc1ccc(/C=C2\S/C(=N/c3ccc(Br)cc3)NC2=O)cc1Cl ZINC000059302134 569602797 /nfs/dbraw/zinc/60/27/97/569602797.db2.gz VARDPYDBTYMDIY-NVNXTCNLSA-N -1 0 467.728 4.458 40 30 JIEBRM CCCCCCCCCCCCCCCC(=O)NCCO[P@@](=O)([O-])OC[C@H](O)CO ZINC000064859393 569639183 /nfs/dbraw/zinc/63/91/83/569639183.db2.gz FIXMIXZULLAMCB-HXUWFJFHSA-N -1 0 453.557 4.071 40 30 in-vitro JIEBRM CC[C@@H]1[C@H](C)C[C@@H]2[C@H]3C[C@H]4C=CC(=O)C5=C([O-])[C@H](CCCNC(=O)/C=C\C[C@@H]4[C@H]3C=C[C@@H]12)NC5=O ZINC000085550923 569710987 /nfs/dbraw/zinc/71/09/87/569710987.db2.gz WSUGGLXIPUHOSG-QOMLVTEJSA-N -1 0 478.633 4.015 40 30 in-vitro JIEBRM C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@H]5C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000085907009 569716515 /nfs/dbraw/zinc/71/65/15/569716515.db2.gz JNVAHMSLSQXLSL-QSUPNAQPSA-N -1 0 472.626 4.148 40 30 JIEBRM CN1C(=O)[C@@H](CC(=O)Nc2cccc(C(=O)[O-])c2)S/C1=N/c1ccc(Cl)c(Cl)c1 ZINC000101662789 569802590 /nfs/dbraw/zinc/80/25/90/569802590.db2.gz SRFJPGWLNLJRBH-DPFXTCQJSA-N -1 0 452.319 4.282 40 30 JIEBRM O=C(Nc1ccc(Cl)c(Cl)c1)C1C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=N/[O-] ZINC000104278251 569844604 /nfs/dbraw/zinc/84/46/04/569844604.db2.gz WPRRKHZUQPPHGI-ODSPIHKRSA-N -1 0 461.088 4.259 40 30 JIEBRM C=CCOC(=O)N[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000104840479 569846571 /nfs/dbraw/zinc/84/65/71/569846571.db2.gz SVGIXLCPDFRQJL-JOCHJYFZSA-N -1 0 452.507 4.061 40 30 JIEBRM Cc1ccc(N=C2NC(=O)/C(=C\c3cc(I)c([O-])c([N+](=O)[O-])c3)S2)c(C)c1 ZINC000408723748 570027683 /nfs/dbraw/zinc/02/76/83/570027683.db2.gz IPSXFVRVKRULQJ-OVCLIPMQSA-N -1 0 495.298 4.413 40 30 JIEBRM Cc1cc(Br)ccc1NC=C1C(=O)[N-]C(=S)N(c2ccc(Br)cc2)C1=O ZINC000408740899 570032178 /nfs/dbraw/zinc/03/21/78/570032178.db2.gz JAYDIXIHCBUIEA-SCDDIDHTSA-N -1 0 495.196 4.286 40 30 JIEBRM Cc1cc([N+](=O)[O-])ccc1N=C1NC(=O)/C(=C\c2ccc(Br)cc2OCC(=O)[O-])S1 ZINC000408749969 570033894 /nfs/dbraw/zinc/03/38/94/570033894.db2.gz VOJCIBQRVAPNNY-FRKPEAEDSA-N -1 0 492.307 4.021 40 30 JIEBRM CCOc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc(Br)c1OCC(=O)[O-] ZINC000408854889 570056233 /nfs/dbraw/zinc/05/62/33/570056233.db2.gz AXRUCQVRUQADGN-SXGWCWSVSA-N -1 0 495.326 4.342 40 30 JIEBRM C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OCCCC)cc3)C2=O)cc1Cl ZINC000408898743 570067821 /nfs/dbraw/zinc/06/78/21/570067821.db2.gz MJEWBTFFNGGSBS-RGEXLXHISA-N -1 0 452.894 4.197 40 30 JIEBRM COc1cc(-c2nc3cc(C)ccn3c2/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])ccc1O ZINC000408974307 570089367 /nfs/dbraw/zinc/08/93/67/570089367.db2.gz DXXHNOZBLJKTQA-FOKLQQMPSA-N -1 0 463.406 4.297 40 30 JIEBRM Cc1nnc(Sc2ccc(/C=C3\SC(=Nc4cccc(C(=O)[O-])c4)NC3=O)cc2[N+](=O)[O-])s1 ZINC000408992118 570094350 /nfs/dbraw/zinc/09/43/50/570094350.db2.gz QNAOLBJWTIRJPL-PXNMLYILSA-N -1 0 499.555 4.496 40 30 JIEBRM C#CCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)c(Br)c2)C1=O ZINC000409041147 570107632 /nfs/dbraw/zinc/10/76/32/570107632.db2.gz IPPWUYYKQAYGRF-WOJGMQOQSA-N -1 0 472.316 4.396 40 30 JIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3C)C2=O)cc(OC)c1OC ZINC000409067402 570116935 /nfs/dbraw/zinc/11/69/35/570116935.db2.gz QPCUJXDRZMSDBA-LFIBNONCSA-N -1 0 456.951 4.225 40 30 JIEBRM C=CCc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc(OC)c1OCC(=O)[O-] ZINC000409068483 570117299 /nfs/dbraw/zinc/11/72/99/570117299.db2.gz ASBIZFZEAVQTKM-UHFFFAOYSA-N -1 0 465.546 4.320 40 30 JIEBRM C=CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc1OC ZINC000409071405 570118349 /nfs/dbraw/zinc/11/83/49/570118349.db2.gz JTDDRMCLSIVTNQ-GHRIWEEISA-N -1 0 452.894 4.308 40 30 JIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3C)C2=O)cc(OCC)c1O ZINC000409072526 570118803 /nfs/dbraw/zinc/11/88/03/570118803.db2.gz SLPDEUPKWHNYRG-LFIBNONCSA-N -1 0 456.951 4.313 40 30 JIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(C)C)cc3)C2=O)cc(OCC)c1O ZINC000409224458 570175562 /nfs/dbraw/zinc/17/55/62/570175562.db2.gz HRZJFVVLOWSAQP-DEDYPNTBSA-N -1 0 450.560 4.474 40 30 JIEBRM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@H](C)C(=O)[O-] ZINC000409310126 570198912 /nfs/dbraw/zinc/19/89/12/570198912.db2.gz QTCVIYZPURVTLV-UONOGXRCSA-N -1 0 472.339 4.407 40 30 JIEBRM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)[O-] ZINC000409316518 570200288 /nfs/dbraw/zinc/20/02/88/570200288.db2.gz YRXHYCOCKJIUDW-ZDUSSCGKSA-N -1 0 458.312 4.018 40 30 JIEBRM COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NC(C)c2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1 ZINC000012622545 195057886 /nfs/dbraw/zinc/05/78/86/195057886.db2.gz FHJMSHXDNRYAGD-BUVRLJJBSA-N -1 0 498.517 4.012 40 30 JIEBRM CN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N/c1cc(Cl)cc(Cl)c1 ZINC000102406644 130127094 /nfs/dbraw/zinc/12/70/94/130127094.db2.gz OPNVVITVHRGZEZ-DPFXTCQJSA-N -1 0 452.319 4.282 40 30 JIEBRM CCOC(=O)c1c(/N=C2\S[C@@H](CC(=O)[O-])C(=O)N2c2ccccc2)sc2c1CCCC2 ZINC000016683076 521375749 /nfs/dbraw/zinc/37/57/49/521375749.db2.gz YKASBVWKPHUEQV-GBWQBGJGSA-N -1 0 458.561 4.414 40 30 JIEBRM COc1cc(Cl)cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)c1OCC(=O)[O-] ZINC000036611889 522542930 /nfs/dbraw/zinc/54/29/30/522542930.db2.gz XLJVAYHATYLTTD-HSZRJFAPSA-N -1 0 492.915 4.460 40 30 JIEBRM COc1cc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3cccc4ccccc43)cc2)nc(OC)n1 ZINC000009010244 522756581 /nfs/dbraw/zinc/75/65/81/522756581.db2.gz ZUOGPERRXCJTJM-PFONDFGASA-N -1 0 490.541 4.256 40 30 JIEBRM O=C([O-])c1cccc(-c2ccc(C=NN=c3nc4[nH]onc-4nc3Nc3ccc(F)cc3)o2)c1 ZINC000012428663 526387332 /nfs/dbraw/zinc/38/73/32/526387332.db2.gz PJFPFNLJMAFULO-BHGWPJFGSA-N -1 0 459.397 4.300 40 30 JIEBRM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(OCC)c1OC ZINC000001180498 553928427 /nfs/dbraw/zinc/92/84/27/553928427.db2.gz JHLYIKLWEKEQSC-PDGQHHTCSA-N -1 0 485.334 4.251 40 30 JIEBRM COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3cc(Cl)c([O-])c(Cl)c3)S2)cc1 ZINC000013423926 555397579 /nfs/dbraw/zinc/39/75/79/555397579.db2.gz OPUIPQPAYAOJIT-FBMGRCJOSA-N -1 0 482.345 4.076 40 30 JIEBRM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCCC2)c1 ZINC000026120309 556248837 /nfs/dbraw/zinc/24/88/37/556248837.db2.gz KFFRCLYKYKNRIC-UHFFFAOYSA-N -1 0 487.647 4.141 40 30 JIEBRM C=C(CCC(=O)[O-])[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O ZINC000257379121 560041563 /nfs/dbraw/zinc/04/15/63/560041563.db2.gz APMICFQMLNFXRZ-NCZWAGSDSA-N -1 0 456.579 4.055 40 30 biogenic,in-vitro JIEBRM C[C@@H](NC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=N\[O-])c1ccccc1 ZINC000100093395 569752902 /nfs/dbraw/zinc/75/29/02/569752902.db2.gz GPZYUPIULQBBTB-LDSYMWQGSA-N -1 0 477.389 4.109 40 30 JIEBRM C/N=C1/S/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)c(Br)c2)C(=O)N1C ZINC000101499427 569800849 /nfs/dbraw/zinc/80/08/49/569800849.db2.gz QIPVOQXRHPDYAT-OPZVMXLVSA-N -1 0 461.337 4.258 40 30 JIEBRM COc1cc(/C=C2\S/C(=N/c3ccc(Br)cc3)NC2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000106122407 569853853 /nfs/dbraw/zinc/85/38/53/569853853.db2.gz HFAGKUFQZYNRGN-MTUBTWAWSA-N -1 0 477.336 4.201 40 30 JIEBRM C=CCc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(OCC)c1OCc1ccccc1Cl ZINC000408593588 569965069 /nfs/dbraw/zinc/96/50/69/569965069.db2.gz QKYALYAUHVRILI-YBFXNURJSA-N -1 0 470.909 4.024 40 30 JIEBRM CCN(CC)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408741490 570032316 /nfs/dbraw/zinc/03/23/16/570032316.db2.gz MGURWABONDPJOP-XNQWGTPPSA-N -1 0 473.396 4.062 40 30 JIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)cc(OC)c1OC ZINC000408743256 570032804 /nfs/dbraw/zinc/03/28/04/570032804.db2.gz VNEUPDFBJBKRNL-LICLKQGHSA-N -1 0 487.375 4.026 40 30 JIEBRM C=CCOc1cc(Br)c(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000408783618 570042387 /nfs/dbraw/zinc/04/23/87/570042387.db2.gz PGGYGUYIAWWHOI-OQLLNIDSSA-N -1 0 491.725 4.342 40 30 JIEBRM C=CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2cc(C)ccc2C)C1=O ZINC000408803257 570046536 /nfs/dbraw/zinc/04/65/36/570046536.db2.gz MZNJADRJERBXDJ-SFQUDFHCSA-N -1 0 455.308 4.297 40 30 JIEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)ccc3C)C2=O)cc1Br ZINC000408805605 570047327 /nfs/dbraw/zinc/04/73/27/570047327.db2.gz HFSNWKZTFYNQMD-LFIBNONCSA-N -1 0 455.308 4.297 40 30 JIEBRM C=CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1OC ZINC000408805517 570047333 /nfs/dbraw/zinc/04/73/33/570047333.db2.gz LACLFBYWUWDBSX-OVCLIPMQSA-N -1 0 491.725 4.342 40 30 JIEBRM C#CCn1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21 ZINC000408848381 570055104 /nfs/dbraw/zinc/05/51/04/570055104.db2.gz YKMOVPMATBEPEW-RVDMUPIBSA-N -1 0 454.338 4.413 40 30 JIEBRM COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(Cl)c1OCC#N ZINC000408853759 570056001 /nfs/dbraw/zinc/05/60/01/570056001.db2.gz RGVQEZFDIWGIEY-YRNVUSSQSA-N -1 0 496.759 4.389 40 30 JIEBRM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3CC)C2=O)cc1Br ZINC000408882936 570063527 /nfs/dbraw/zinc/06/35/27/570063527.db2.gz RVVCWOXPGYQFOX-VBKFSLOCSA-N -1 0 455.308 4.243 40 30 JIEBRM COc1cc(/C=N/c2cccc(Br)c2)cc(I)c1OCC(=O)[O-] ZINC000408905318 570070551 /nfs/dbraw/zinc/07/05/51/570070551.db2.gz XDFOCRXFDNWZMU-UFWORHAWSA-N -1 0 490.091 4.276 40 30 JIEBRM COc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)[O-])c(Br)c3)S2)cc1 ZINC000408964094 570086877 /nfs/dbraw/zinc/08/68/77/570086877.db2.gz FTSRCESVYPYPHR-OVCLIPMQSA-N -1 0 497.754 4.466 40 30 JIEBRM C=CCOc1cc(Br)c(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc1OC ZINC000408982121 570091066 /nfs/dbraw/zinc/09/10/66/570091066.db2.gz GALCQHUNXHUKPI-BOPFTXTBSA-N -1 0 485.334 4.251 40 30 JIEBRM CCOC(=O)Oc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1OC ZINC000409057877 570112702 /nfs/dbraw/zinc/11/27/02/570112702.db2.gz MPLMKRQHMISRMO-UXTWZOPHSA-N -1 0 456.476 4.163 40 30 JIEBRM CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(CC)C2=O)cc1OCC 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COc1ccc(Br)cc1NC=C1C(=O)[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C1=O ZINC000408530327 570187729 /nfs/dbraw/zinc/18/77/29/570187729.db2.gz DZNKMZOVZKHRCP-ZDUSSCGKSA-N -1 0 484.228 4.078 40 30 JIEBRM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(Br)c(Cl)c1 ZINC000408532534 570188690 /nfs/dbraw/zinc/18/86/90/570188690.db2.gz IIFQWJUBYOABQT-GFCCVEGCSA-N -1 0 499.546 4.467 40 30 JIEBRM CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)[O-] ZINC000409275046 570189685 /nfs/dbraw/zinc/18/96/85/570189685.db2.gz HMZBRZPCNBWIBF-UHFFFAOYSA-N -1 0 478.730 4.281 40 30 JIEBRM COc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc(OC)c1O[C@@H](C)C(=O)[O-] ZINC000409297885 570195945 /nfs/dbraw/zinc/19/59/45/570195945.db2.gz MVPJYVSPFATMNU-INIZCTEOSA-N -1 0 479.533 4.196 40 30 JIEBRM CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@H](C)C(=O)[O-])c2ccccc12 ZINC000409305117 570197813 /nfs/dbraw/zinc/19/78/13/570197813.db2.gz LXIGUDCLFLPPFL-CYBMUJFWSA-N -1 0 467.323 4.204 40 30 JIEBRM C=CCc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(OCC)c1OCc1ccc(Cl)cc1 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