smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@@]12C(O)=C(C)C(=O)[C@]1(C)C(C)=C[C@@H]1[C@]2(C)CC[C@@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@@]12C=O ZINC000039110545 290704523 /nfs/dbraw/zinc/70/45/23/290704523.db2.gz GRBXNADBNJGZRK-JJNQBYDVSA-N 0 2 486.605 3.869 40 30 biogenic,in-vitro JHEBLN CCOc1cccc(NC(=O)CC2S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)c1 ZINC000020608949 521388947 /nfs/dbraw/zinc/38/89/47/521388947.db2.gz NLYMVYPJXGGNOT-VWOFGYOZSA-N 0 2 455.536 3.852 40 30 JHEBLN CCOc1cccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)c1 ZINC000020608949 521388951 /nfs/dbraw/zinc/38/89/51/521388951.db2.gz NLYMVYPJXGGNOT-VWOFGYOZSA-N 0 2 455.536 3.852 40 30 JHEBLN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N/N=C3/C[C@H]4CC[C@]3(C)C4(C)C)NC2=O)cc1 ZINC000009973080 521500713 /nfs/dbraw/zinc/50/07/13/521500713.db2.gz STWHQTXQXTWHIW-MGLFPKHUSA-N 0 2 470.595 3.982 40 30 JHEBLN CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/N=C3/C[C@H]4CC[C@]3(C)C4(C)C)NC2=O)cc1 ZINC000009973080 521500727 /nfs/dbraw/zinc/50/07/27/521500727.db2.gz STWHQTXQXTWHIW-MGLFPKHUSA-N 0 2 470.595 3.982 40 30 JHEBLN CCc1ccc(S(=O)(=O)/N=C2/SC(CC(=O)Nc3ccc(C)cc3)C(=O)N2CC)cc1 ZINC000016754809 524009150 /nfs/dbraw/zinc/00/91/50/524009150.db2.gz YEWXGUODASZSHG-DRGFOCDESA-N 0 2 459.593 3.595 40 30 JHEBLN Cc1ccc(C)c(C(O)=C[C@@H]2SC(=NNC3=NC(=O)SC3)N(Cc3ccco3)C2=O)c1 ZINC000016779537 526258404 /nfs/dbraw/zinc/25/84/04/526258404.db2.gz XTBNKKVBFBZNLK-OVJLLXBISA-N 0 2 456.549 3.739 40 30 JHEBLN O=C(C[C@@H]1SC(=NN=Cc2cccc([N+](=O)[O-])c2)NC1=O)c1ccc(Br)cc1 ZINC000016737655 527142040 /nfs/dbraw/zinc/14/20/40/527142040.db2.gz DBLGHKCBAVBSNW-UWSDUSPXSA-N 0 2 461.297 3.552 40 30 JHEBLN O=C(CC1SC(=NN=Cc2cccc([N+](=O)[O-])c2)NC1=O)c1ccc(Br)cc1 ZINC000016737655 527142054 /nfs/dbraw/zinc/14/20/54/527142054.db2.gz DBLGHKCBAVBSNW-UWSDUSPXSA-N 0 2 461.297 3.552 40 30 JHEBLN CCN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=Nc1ccc(N2CCOCC2)cc1 ZINC000408961137 570085986 /nfs/dbraw/zinc/08/59/86/570085986.db2.gz AKNPEZBUMNVXCR-HNNYNVTISA-N 0 2 454.508 3.761 40 30 JHEBLN C#CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OC ZINC000408983274 570091311 /nfs/dbraw/zinc/09/13/11/570091311.db2.gz LBPRUSGPALAHAJ-NVNXTCNLSA-N 0 2 459.285 3.989 40 30 JHEBLN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(OCC#N)c(OC)c3)C2=O)cc1 ZINC000408984899 570091967 /nfs/dbraw/zinc/09/19/67/570091967.db2.gz UEUHOUOWJIMQHR-YBEGLDIGSA-N 0 2 484.306 3.589 40 30 JHEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc(OCC)c1OC ZINC000409064085 570115667 /nfs/dbraw/zinc/11/56/67/570115667.db2.gz GCVSXIMFYYKGND-XSFVSMFZSA-N 0 2 450.491 3.888 40 30 JHEBLN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccccc1Br ZINC000408534881 570189620 /nfs/dbraw/zinc/18/96/20/570189620.db2.gz MUDAGIMQLHIVIZ-LBPRGKRZSA-N 0 2 465.101 3.813 40 30 JHEBLN CCOC(=O)c1c2c(sc1NC=C1C(=O)NC(=O)N(c3ccccc3C)C1=O)CCCC2 ZINC000408529374 570187157 /nfs/dbraw/zinc/18/71/57/570187157.db2.gz CTRNQKSAFRMSMF-OAHLLOKOSA-N 0 2 453.520 3.714 40 30 JHEBLN COc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(Br)cc3Cl)C2=O)c1 ZINC000408531359 570188053 /nfs/dbraw/zinc/18/80/53/570188053.db2.gz GUECJRPHJWJUHM-CYBMUJFWSA-N 0 2 450.676 3.713 40 30 JHEBLN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccccc1Br ZINC000408534880 570189618 /nfs/dbraw/zinc/18/96/18/570189618.db2.gz MUDAGIMQLHIVIZ-GFCCVEGCSA-N 0 2 465.101 3.813 40 30 JHEBLN COc1ccc(Br)cc1NC=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000408536531 570190434 /nfs/dbraw/zinc/19/04/34/570190434.db2.gz RTGXJGDAOZFOMY-ZDUSSCGKSA-N 0 2 495.127 3.822 40 30 JHEBLN C=CCOc1ccc(Br)cc1[C@@H]1CN(C)[C@]2(c3ccccc3NC2=O)[C@H]1[N+](=O)[O-] ZINC000408567180 570204019 /nfs/dbraw/zinc/20/40/19/570204019.db2.gz QDWHDXQMNBGELQ-PAXLWEDBSA-N 0 2 458.312 3.536 40 30 JHEBLN C=CCOc1ccc(Br)cc1[C@@H]1CN(C)[C@]2(c3ccccc3NC2=O)C1[N+](=O)[O-] ZINC000408567180 570204020 /nfs/dbraw/zinc/20/40/20/570204020.db2.gz QDWHDXQMNBGELQ-PAXLWEDBSA-N 0 2 458.312 3.536 40 30 JHEBLN C#CCOc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC ZINC000016195336 518317853 /nfs/dbraw/zinc/31/78/53/518317853.db2.gz CDEUYOHWKUNUHD-DHDCSXOGSA-N 0 2 455.810 3.776 40 30 JHEBLN COC(=O)c1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2OC)cc1 ZINC000009097063 521937375 /nfs/dbraw/zinc/93/73/75/521937375.db2.gz UFOPPBGPYXEXFS-OEAKJJBVSA-N 0 2 484.490 3.637 40 30 JHEBLN CCc1ccc(S(=O)(=O)/N=C2/SC(CC(=O)Nc3ccc(C)cc3)C(=O)N2CC)cc1 ZINC000016754806 524009139 /nfs/dbraw/zinc/00/91/39/524009139.db2.gz YEWXGUODASZSHG-RSTPCFTMSA-N 0 2 459.593 3.595 40 30 JHEBLN COc1cc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c(O)c([N+](=O)[O-])c1 ZINC000018272415 556318379 /nfs/dbraw/zinc/31/83/79/556318379.db2.gz IUFOPLJAKIEFJG-NWAJEPAYSA-N 0 2 469.453 3.535 40 30 JHEBLN O=C(CC1S/C(=N/c2ccc(F)c(Cl)c2)N(CCN2CCOCC2)C1=O)Nc1ccccc1 ZINC000102962270 569830180 /nfs/dbraw/zinc/83/01/80/569830180.db2.gz CKXYNXWBJXSRRE-NUIVBQGBSA-N 0 2 490.988 3.772 40 30 JHEBLN C=CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OCC)cc2)C1=O ZINC000408796624 570044565 /nfs/dbraw/zinc/04/45/65/570044565.db2.gz AZOFKSPPTPBXKI-QGOAFFKASA-N 0 2 454.866 3.748 40 30 JHEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1Br ZINC000408814403 570050009 /nfs/dbraw/zinc/05/00/09/570050009.db2.gz PJMQGXMOSQRWED-GZTJUZNOSA-N 0 2 453.292 3.744 40 30 JHEBLN C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCCC)cc3)C2=O)cc1OCC ZINC000408901393 570068686 /nfs/dbraw/zinc/06/86/86/570068686.db2.gz XSQZVCGNPFVSOJ-PGMHBOJBSA-N 0 2 462.502 3.943 40 30 JHEBLN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC#N)c(Br)c3)C2=O)cc1 ZINC000408986887 570092634 /nfs/dbraw/zinc/09/26/34/570092634.db2.gz NOEVDPYAAWWQSA-WJDWOHSUSA-N 0 2 454.280 3.580 40 30 JHEBLN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(OCC)c1OCC#N ZINC000408990133 570093638 /nfs/dbraw/zinc/09/36/38/570093638.db2.gz MTTJXKKTNQRGCD-QNGOZBTKSA-N 0 2 459.502 3.945 40 30 JHEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OCC)c1OCCC ZINC000409068865 570117464 /nfs/dbraw/zinc/11/74/64/570117464.db2.gz JRFRCBLFSGVVEA-XSFVSMFZSA-N 0 2 450.491 3.975 40 30 JHEBLN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(I)cc1 ZINC000408528126 570186729 /nfs/dbraw/zinc/18/67/29/570186729.db2.gz AXAPDMQNKAWNHA-AWEZNQCLSA-N 0 2 467.650 3.546 40 30 JHEBLN CCOC(=O)c1c2c(sc1NC=C1C(=O)NC(=O)N(c3cccc(C)c3)C1=O)CCCC2 ZINC000408538174 570191002 /nfs/dbraw/zinc/19/10/02/570191002.db2.gz YYNDVGVZXPFMSE-INIZCTEOSA-N 0 2 453.520 3.714 40 30 JHEBLN C=CCOc1ccc(Br)cc1[C@@H]1CN(C)[C@]2(c3ccccc3NC2=O)[C@@H]1[N+](=O)[O-] ZINC000408567178 570204007 /nfs/dbraw/zinc/20/40/07/570204007.db2.gz QDWHDXQMNBGELQ-NYSBEXSLSA-N 0 2 458.312 3.536 40 30 JHEBLN C=CCOc1ccc(Br)cc1[C@@H]1CN(C)[C@]2(c3ccccc3NC2=O)C1[N+](=O)[O-] ZINC000408567178 570204008 /nfs/dbraw/zinc/20/40/08/570204008.db2.gz QDWHDXQMNBGELQ-NYSBEXSLSA-N 0 2 458.312 3.536 40 30 JHEBLN N#CCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1I ZINC000059135183 195389669 /nfs/dbraw/zinc/38/96/69/195389669.db2.gz IFNKFINWBMRUAO-NTEUORMPSA-N 0 2 491.216 3.839 40 30 JHEBLN C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000015012481 519001226 /nfs/dbraw/zinc/00/12/26/519001226.db2.gz GYXXUOARSYDNFH-DHDCSXOGSA-N 0 2 475.270 3.828 40 30 JHEBLN CCc1cc(Br)ccc1N1C(=O)NC(=O)C(=Cc2ccccc2OCC#N)C1=O ZINC000016161215 523745468 /nfs/dbraw/zinc/74/54/68/523745468.db2.gz YGDVIFOZSAGSMI-FOWTUZBSSA-N 0 2 454.280 3.580 40 30 JHEBLN COc1ccccc1NS(=O)(=O)c1ccc(N=NCc2ccc(NC(C)=O)cc2)c([N+](=O)[O-])c1 ZINC000009613170 524646644 /nfs/dbraw/zinc/64/66/44/524646644.db2.gz BWCIRQQIELYCER-OEAKJJBVSA-N 0 2 483.506 3.809 40 30 JHEBLN COc1ccc(Nc2nc(=NN=Cc3cc([N+](=O)[O-])ccc3O)nc(NCc3ccco3)[nH]2)cc1 ZINC000036237454 524719754 /nfs/dbraw/zinc/71/97/54/524719754.db2.gz KJWHNJQPQUPCPP-WYMPLXKRSA-N 0 2 476.453 3.889 40 30 JHEBLN COc1ccc(OC)c(CN=Nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[N+](=O)[O-])c1 ZINC000009096764 554895116 /nfs/dbraw/zinc/89/51/16/554895116.db2.gz ZUIIZUGUWCRGOV-OEAKJJBVSA-N 0 2 486.506 3.867 40 30 JHEBLN COc1ccccc1NS(=O)(=O)c1ccc(N=NCc2ccccc2[N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000009096910 554895532 /nfs/dbraw/zinc/89/55/32/554895532.db2.gz RMEXTVMKACMDPF-FYJGNVAPSA-N 0 2 471.451 3.758 40 30 JHEBLN COc1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)c(O)c([N+](=O)[O-])c1 ZINC000014408106 555808971 /nfs/dbraw/zinc/80/89/71/555808971.db2.gz IUFOPLJAKIEFJG-UUKODJQCSA-N 0 2 469.453 3.535 40 30 JHEBLN CNC(=O)C[C@@H]1S/C(=N\c2ccc(OC(F)F)cc2)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000012797672 556113707 /nfs/dbraw/zinc/11/37/07/556113707.db2.gz NMAXDMODPNNRNB-MKNVGELUSA-N 0 2 493.532 3.616 40 30 JHEBLN CNC(=O)CC1S/C(=N\c2ccc(OC(F)F)cc2)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000012797672 556113710 /nfs/dbraw/zinc/11/37/10/556113710.db2.gz NMAXDMODPNNRNB-MKNVGELUSA-N 0 2 493.532 3.616 40 30 JHEBLN CNC(=O)C[C@H]1S/C(=N\c2ccc(OC(F)F)cc2)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000012797679 556113889 /nfs/dbraw/zinc/11/38/89/556113889.db2.gz NMAXDMODPNNRNB-DASRABTFSA-N 0 2 493.532 3.616 40 30 JHEBLN CNC(=O)CC1S/C(=N\c2ccc(OC(F)F)cc2)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000012797679 556113891 /nfs/dbraw/zinc/11/38/91/556113891.db2.gz NMAXDMODPNNRNB-DASRABTFSA-N 0 2 493.532 3.616 40 30 JHEBLN C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OCC ZINC000408801869 570046022 /nfs/dbraw/zinc/04/60/22/570046022.db2.gz WEQSKGHVKRQHBB-MHWRWJLKSA-N 0 2 487.306 3.785 40 30 JHEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc1OC ZINC000408801853 570046034 /nfs/dbraw/zinc/04/60/34/570046034.db2.gz VZHRUGGHLMVNQQ-XQNSMLJCSA-N 0 2 482.492 3.953 40 30 JHEBLN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(OC)c(OCC#N)cc3Br)C2=O)cc1 ZINC000408984866 570092025 /nfs/dbraw/zinc/09/20/25/570092025.db2.gz TYEJVEQEBDNUPO-YBEGLDIGSA-N 0 2 484.306 3.589 40 30 JHEBLN COc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(Br)c(Cl)c3)C2=O)c1 ZINC000408537012 570190617 /nfs/dbraw/zinc/19/06/17/570190617.db2.gz UINBATHIULDKMQ-ZDUSSCGKSA-N 0 2 450.676 3.713 40 30 JHEBLN C=CCOc1c(Br)cc([C@@H]2CN(C)[C@]3(c4ccccc4NC3=O)[C@@H]2[N+](=O)[O-])cc1OC ZINC000408570058 570204527 /nfs/dbraw/zinc/20/45/27/570204527.db2.gz YGOWMQNQXMYUGI-UPNLOYSTSA-N 0 2 488.338 3.544 40 30 JHEBLN COC(=O)c1ccc(/N=C2/SC(CC(=O)Nc3ccc(Br)cc3)C(=O)N2C)cc1 ZINC000102406829 130127179 /nfs/dbraw/zinc/12/71/79/130127179.db2.gz LVNPVWYXLVRDEQ-AEKNLGIRSA-N 0 2 476.352 3.826 40 30 JHEBLN COC(=O)c1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccc(Br)cc3)C(=O)N2C)cc1 ZINC000102406829 130127183 /nfs/dbraw/zinc/12/71/83/130127183.db2.gz LVNPVWYXLVRDEQ-AEKNLGIRSA-N 0 2 476.352 3.826 40 30 JHEBLN COc1cccc(NC(=O)CC2S/C(=N/c3ccc(I)cc3)N(C)C2=O)c1 ZINC000102408012 130127498 /nfs/dbraw/zinc/12/74/98/130127498.db2.gz ZPMZQBHYSDYOKA-UFIXSJTLSA-N 0 2 495.342 3.890 40 30 JHEBLN COc1cccc(NC(=O)C[C@H]2S/C(=N/c3ccc(I)cc3)N(C)C2=O)c1 ZINC000102408012 130127501 /nfs/dbraw/zinc/12/75/01/130127501.db2.gz ZPMZQBHYSDYOKA-UFIXSJTLSA-N 0 2 495.342 3.890 40 30 JHEBLN C=CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OCC ZINC000016688406 519004710 /nfs/dbraw/zinc/00/47/10/519004710.db2.gz IHTRBAREVYAPHN-BOPFTXTBSA-N 0 2 484.892 3.757 40 30 JHEBLN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OC ZINC000015012510 519124511 /nfs/dbraw/zinc/12/45/11/519124511.db2.gz DPNFICLGFJWILK-BOPFTXTBSA-N 0 2 471.307 3.861 40 30 JHEBLN CCNC(=O)C[C@H]1S/C(=N\c2ccc(F)cc2)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000020608890 521738983 /nfs/dbraw/zinc/73/89/83/521738983.db2.gz NJTSDVMMZVMKJI-HZYJKNPPSA-N 0 2 459.543 3.543 40 30 JHEBLN CCNC(=O)CC1S/C(=N\c2ccc(F)cc2)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000020608890 521738984 /nfs/dbraw/zinc/73/89/84/521738984.db2.gz NJTSDVMMZVMKJI-HZYJKNPPSA-N 0 2 459.543 3.543 40 30 JHEBLN COc1cc(/C(C)=N/N=C2\NC(=O)C(CC(=O)Nc3c(C)cccc3C)S2)cc(OC)c1OC ZINC000009613251 521922862 /nfs/dbraw/zinc/92/28/62/521922862.db2.gz ABAAHYXFBUKLAJ-PYNCTGKJSA-N 0 2 484.578 3.670 40 30 JHEBLN COc1cc(/C(C)=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3c(C)cccc3C)S2)cc(OC)c1OC ZINC000009613251 521922899 /nfs/dbraw/zinc/92/28/99/521922899.db2.gz ABAAHYXFBUKLAJ-PYNCTGKJSA-N 0 2 484.578 3.670 40 30 JHEBLN COc1ccccc1NS(=O)(=O)c1ccc(N=NCc2ccc(OC)c(OC)c2)c([N+](=O)[O-])c1 ZINC000009613281 524644424 /nfs/dbraw/zinc/64/44/24/524644424.db2.gz ITQONOIHQXDGAA-OEAKJJBVSA-N 0 2 486.506 3.867 40 30 JHEBLN COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(O)=NS(=O)(=O)c1ccccc1)CC2 ZINC000008828132 554718112 /nfs/dbraw/zinc/71/81/12/554718112.db2.gz SPVSCSFKYYSZCM-HSZRJFAPSA-N 0 2 452.532 3.954 40 30 JHEBLN COc1cccc(/N=C2/SC(CC(=O)Nc3ccc(I)cc3)C(=O)N2C)c1 ZINC000101582645 569801611 /nfs/dbraw/zinc/80/16/11/569801611.db2.gz AYNMKNWUJUNNOK-QKDOTCOFSA-N 0 2 495.342 3.890 40 30 JHEBLN COc1cccc(/N=C2/S[C@@H](CC(=O)Nc3ccc(I)cc3)C(=O)N2C)c1 ZINC000101582645 569801613 /nfs/dbraw/zinc/80/16/13/569801613.db2.gz AYNMKNWUJUNNOK-QKDOTCOFSA-N 0 2 495.342 3.890 40 30 JHEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1Br ZINC000408771184 570038882 /nfs/dbraw/zinc/03/88/82/570038882.db2.gz DTRMTMLDMVXBRM-GZTJUZNOSA-N 0 2 453.292 3.744 40 30 JHEBLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCC#N ZINC000408772418 570039142 /nfs/dbraw/zinc/03/91/42/570039142.db2.gz OXZXIILYHIQFIU-OQLLNIDSSA-N 0 2 460.273 3.961 40 30 JHEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3C)C2=O)cc1Br ZINC000408797971 570044823 /nfs/dbraw/zinc/04/48/23/570044823.db2.gz HJWZKYMBAGJLRM-LFIBNONCSA-N 0 2 453.292 3.744 40 30 JHEBLN C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)cc1OC ZINC000408798978 570044916 /nfs/dbraw/zinc/04/49/16/570044916.db2.gz JNIYCEKDVLZZKQ-MHWRWJLKSA-N 0 2 483.318 3.753 40 30 JHEBLN C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O ZINC000408802945 570046367 /nfs/dbraw/zinc/04/63/67/570046367.db2.gz JKDQCBXNVIAMTR-LDADJPATSA-N 0 2 453.292 3.744 40 30 JHEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OC)c1OCC(=O)OCC ZINC000408843140 570054001 /nfs/dbraw/zinc/05/40/01/570054001.db2.gz DOTPYJZVTPKSEP-FYJGNVAPSA-N 0 2 492.528 3.649 40 30 JHEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Br)c1OC ZINC000408856654 570056688 /nfs/dbraw/zinc/05/66/88/570056688.db2.gz KLTZYXUMFGPHDM-OVCLIPMQSA-N 0 2 485.290 3.581 40 30 JHEBLN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccccc1I ZINC000408535260 570189849 /nfs/dbraw/zinc/18/98/49/570189849.db2.gz NIQUDMCPCLZCNH-LBPRGKRZSA-N 0 2 467.650 3.546 40 30 JHEBLN O=C(CC1S/C(=N/c2ccccc2)N(C[C@H]2CCCO2)C1=O)Nc1cccc([N+](=O)[O-])c1 ZINC000009443911 124146278 /nfs/dbraw/zinc/14/62/78/124146278.db2.gz UQPPVOMERWAGII-INGUHVLVSA-N 0 2 454.508 3.734 40 30 JHEBLN O=C(C[C@@H]1S/C(=N/c2ccccc2)N(C[C@H]2CCCO2)C1=O)Nc1cccc([N+](=O)[O-])c1 ZINC000009443911 124146286 /nfs/dbraw/zinc/14/62/86/124146286.db2.gz UQPPVOMERWAGII-INGUHVLVSA-N 0 2 454.508 3.734 40 30 JHEBLN COc1cc(/C(C)=N/N=C2\NC(=O)C(CC(=O)Nc3c(C)cccc3C)S2)cc(OC)c1OC ZINC000012529294 555999008 /nfs/dbraw/zinc/99/90/08/555999008.db2.gz ABAAHYXFBUKLAJ-TUCSVVMZSA-N 0 2 484.578 3.670 40 30 JHEBLN COc1cc(/C(C)=N/N=C2\NC(=O)[C@H](CC(=O)Nc3c(C)cccc3C)S2)cc(OC)c1OC ZINC000012529294 555999011 /nfs/dbraw/zinc/99/90/11/555999011.db2.gz ABAAHYXFBUKLAJ-TUCSVVMZSA-N 0 2 484.578 3.670 40 30 JHEBLN O=[N+]([O-])c1ccc(O)c(C=NNc2nnc(NN=Cc3cc([N+](=O)[O-])ccc3O)c3ccccc32)c1 ZINC000017418296 556260817 /nfs/dbraw/zinc/26/08/17/556260817.db2.gz HUPSBNQMFPIADK-ASIDMNOUSA-N 0 2 488.420 3.749 40 30 JHEBLN C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1OC ZINC000408742217 570032571 /nfs/dbraw/zinc/03/25/71/570032571.db2.gz VHPIRLFLLXQKFY-MHWRWJLKSA-N 0 2 471.307 3.997 40 30 JHEBLN C#CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(OCc3ccccc3)cc2)C1=O ZINC000408797739 570044669 /nfs/dbraw/zinc/04/46/69/570044669.db2.gz CSCDJVXVGDYTLQ-HAVVHWLPSA-N 0 2 452.466 3.944 40 30 JHEBLN C=CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1OC ZINC000408913512 570074164 /nfs/dbraw/zinc/07/41/64/570074164.db2.gz LLTHRECFYIPTPC-OVCLIPMQSA-N 0 2 475.270 3.828 40 30 JHEBLN C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OCC ZINC000409070658 570118103 /nfs/dbraw/zinc/11/81/03/570118103.db2.gz DKGFSNQLSWXCPI-DEDYPNTBSA-N 0 2 477.473 3.953 40 30 JHEBLN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1ccccc1Cl ZINC000408531307 570187919 /nfs/dbraw/zinc/18/79/19/570187919.db2.gz GRCJVBBLVJGZGS-GFCCVEGCSA-N 0 2 467.650 3.546 40 30 JHEBLN C=CCOc1c(Cl)cc([C@@H]2CN(C)[C@@]3(c4ccccc4NC3=O)[C@H]2[N+](=O)[O-])cc1OCC ZINC000408564692 570202792 /nfs/dbraw/zinc/20/27/92/570202792.db2.gz DQMABABTLHKSCG-GNOCETLISA-N 0 2 457.914 3.825 40 30 JHEBLN CN1C[C@H](c2ccc(OCc3ccccc3C#N)cc2)[C@@H]([N+](=O)[O-])[C@@]12c1ccccc1NC2=O ZINC000408564912 570202926 /nfs/dbraw/zinc/20/29/26/570202926.db2.gz GJZXVEPFBDIZHZ-YMVVMYQSSA-N 0 2 454.486 3.659 40 30 JHEBLN C#CCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1OC ZINC000059198207 195394509 /nfs/dbraw/zinc/39/45/09/195394509.db2.gz CYRSJSXETBIMSY-LFIBNONCSA-N 0 2 455.264 3.976 40 30 JHEBLN CCOc1ccc(C=[NH+]Nc2nnc(SCCC(=O)Nc3cccc(NC(C)=O)c3)[n-]2)cc1 ZINC000009695131 520854861 /nfs/dbraw/zinc/85/48/61/520854861.db2.gz ROCBZIFVJUKJKA-OEAKJJBVSA-N 0 2 467.555 3.729 40 30 JHEBLN COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc(NC(C)=O)cc2)cc1 ZINC000009097236 524688527 /nfs/dbraw/zinc/68/85/27/524688527.db2.gz FBQFWJKAGKQMJD-OEAKJJBVSA-N 0 2 483.506 3.809 40 30 JHEBLN CCOC(=O)c1ccc(/N=C2/SC(CC(=O)Nc3ccccc3OC)C(=O)N2CC)cc1 ZINC000101662966 569802669 /nfs/dbraw/zinc/80/26/69/569802669.db2.gz TZWXFLHURSOQGM-SMIQVMJNSA-N 0 2 455.536 3.852 40 30 JHEBLN CCOC(=O)c1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccccc3OC)C(=O)N2CC)cc1 ZINC000101662966 569802670 /nfs/dbraw/zinc/80/26/70/569802670.db2.gz TZWXFLHURSOQGM-SMIQVMJNSA-N 0 2 455.536 3.852 40 30 JHEBLN CCOC(=O)c1ccc(/N=C2/SC(CC(=O)Nc3ccc(OC)cc3)C(=O)N2CC)cc1 ZINC000101663486 569802814 /nfs/dbraw/zinc/80/28/14/569802814.db2.gz QTOIMRVLPXJRQB-UOVSXWEZSA-N 0 2 455.536 3.852 40 30 JHEBLN CCOC(=O)c1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccc(OC)cc3)C(=O)N2CC)cc1 ZINC000101663486 569802815 /nfs/dbraw/zinc/80/28/15/569802815.db2.gz QTOIMRVLPXJRQB-UOVSXWEZSA-N 0 2 455.536 3.852 40 30 JHEBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(Br)cc1OCC#N ZINC000408774768 570039924 /nfs/dbraw/zinc/03/99/24/570039924.db2.gz XHWRTXCJIADPMB-RIYZIHGNSA-N 0 2 490.697 3.680 40 30 JHEBLN C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1OC ZINC000408809691 570048760 /nfs/dbraw/zinc/04/87/60/570048760.db2.gz HSANCRLJJUNUCO-UKTHLTGXSA-N 0 2 489.709 3.790 40 30 JHEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OCC)c1OCC#N ZINC000408848685 570055071 /nfs/dbraw/zinc/05/50/71/570055071.db2.gz RVUBOSGBQKTCFP-KGENOOAVSA-N 0 2 459.502 3.999 40 30 JHEBLN C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)cc1OCC ZINC000408896731 570067312 /nfs/dbraw/zinc/06/73/12/570067312.db2.gz HQTGSPSLQRQURK-ATVHPVEESA-N 0 2 483.318 3.835 40 30 JHEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc(Br)cc2Cl)C1=O ZINC000408535256 570189888 /nfs/dbraw/zinc/18/98/88/570189888.db2.gz NINFNOKVSJTYGP-NSHDSACASA-N 0 2 450.676 3.713 40 30 JHEBLN Cc1ccc(NC(=O)C[C@H]2S/C(=N/N=C3\C(=O)Nc4ccccc43)N(c3ccc(O)cc3)C2=O)cc1 ZINC000004470759 194390608 /nfs/dbraw/zinc/39/06/08/194390608.db2.gz HOFPWGGFKZHAFN-BJULBVNRSA-N 0 2 499.552 3.890 40 30 JHEBLN CCOC(=O)C(C#N)N=Nc1cc(C(=O)Nc2cc(Cl)ccc2Cl)ccc1C(=O)OC ZINC000016682062 520398836 /nfs/dbraw/zinc/39/88/36/520398836.db2.gz QLKMGZLHANBOOA-ONUIUJJFSA-N 0 2 463.277 3.887 40 30 JHEBLN CCOC(=O)C(C#N)=NNc1cc(C(=O)Nc2cc(Cl)ccc2Cl)ccc1C(=O)OC ZINC000016682062 520398838 /nfs/dbraw/zinc/39/88/38/520398838.db2.gz QLKMGZLHANBOOA-ONUIUJJFSA-N 0 2 463.277 3.887 40 30 JHEBLN CCNC(=O)C[C@@H]1S/C(=N\c2ccc(F)cc2)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000020608889 521738927 /nfs/dbraw/zinc/73/89/27/521738927.db2.gz NJTSDVMMZVMKJI-UOODYVSWSA-N 0 2 459.543 3.543 40 30 JHEBLN CCNC(=O)CC1S/C(=N\c2ccc(F)cc2)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000020608889 521738928 /nfs/dbraw/zinc/73/89/28/521738928.db2.gz NJTSDVMMZVMKJI-UOODYVSWSA-N 0 2 459.543 3.543 40 30 JHEBLN O=C(C[C@@H]1S/C(=N/S(=O)(=O)c2cccs2)N(c2ccccc2)C1=O)Nc1ccccc1 ZINC000008834271 554732034 /nfs/dbraw/zinc/73/20/34/554732034.db2.gz NFZNLOFJFKCKQX-BIBRTQAFSA-N 0 2 471.585 3.970 40 30 JHEBLN C=CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000408801402 570045766 /nfs/dbraw/zinc/04/57/66/570045766.db2.gz ANOFYKLHBSRKPG-GZTJUZNOSA-N 0 2 457.280 3.689 40 30 JHEBLN C#CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1OCC ZINC000408868581 570058834 /nfs/dbraw/zinc/05/88/34/570058834.db2.gz OZIMSGPHRRIEKL-UVTDQMKNSA-N 0 2 487.281 3.665 40 30 JHEBLN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OC)c1OCC#N ZINC000408992611 570094513 /nfs/dbraw/zinc/09/45/13/570094513.db2.gz UILTYBNFWAPKAL-WQRHYEAKSA-N 0 2 465.893 3.954 40 30 JHEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OCC)c1OCC ZINC000409064406 570115850 /nfs/dbraw/zinc/11/58/50/570115850.db2.gz CSWFAQMXUUANEA-XDHOZWIPSA-N 0 2 465.462 3.787 40 30 JHEBLN CCOC(=O)c1c2c(sc1NC=C1C(=O)NC(=O)N(c3cccc(C)c3)C1=O)CCCC2 ZINC000408538176 570191030 /nfs/dbraw/zinc/19/10/30/570191030.db2.gz YYNDVGVZXPFMSE-MRXNPFEDSA-N 0 2 453.520 3.714 40 30 JHEBLN N#Cc1ccc(Cl)cc1N1C(=O)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1=O ZINC000409296215 570195287 /nfs/dbraw/zinc/19/52/87/570195287.db2.gz SLMRGOPZMANIJL-OYRHEFFESA-N 0 2 474.856 3.536 40 30 JHEBLN C#CCOc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1Br ZINC000408569408 570204395 /nfs/dbraw/zinc/20/43/95/570204395.db2.gz WQALNHLZUWPFOL-NQAVQENRSA-N 0 2 482.334 3.516 40 30 JHEBLN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N/N=C(\C)c3ccc(Cl)s3)NC2=O)cc1 ZINC000020168919 521501147 /nfs/dbraw/zinc/50/11/47/521501147.db2.gz INFZNDVXCHBHON-SWKNLOBNSA-N 0 2 478.983 3.919 40 30 JHEBLN CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/N=C(\C)c3ccc(Cl)s3)NC2=O)cc1 ZINC000020168919 521501155 /nfs/dbraw/zinc/50/11/55/521501155.db2.gz INFZNDVXCHBHON-SWKNLOBNSA-N 0 2 478.983 3.919 40 30 JHEBLN COc1ccc(CNC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(C[C@H]3CCCO3)C2=O)cc1 ZINC000010474438 524054633 /nfs/dbraw/zinc/05/46/33/524054633.db2.gz ZSWGOLULJKFURR-NFIGLUEBSA-N 0 2 453.564 3.512 40 30 JHEBLN COc1ccc(CNC(=O)CC2S/C(=N\c3ccccc3)N(C[C@H]3CCCO3)C2=O)cc1 ZINC000010474438 524054635 /nfs/dbraw/zinc/05/46/35/524054635.db2.gz ZSWGOLULJKFURR-NFIGLUEBSA-N 0 2 453.564 3.512 40 30 JHEBLN Oc1c(Br)cc(CN=Nc2nncc(-c3ccccc3)n2)c(O)c1Br ZINC000013476681 555402941 /nfs/dbraw/zinc/40/29/41/555402941.db2.gz NRMBDIGQNWHDGQ-FBCYGCLPSA-N 0 2 465.105 3.921 40 30 JHEBLN COC(=O)[C@@]12C(O)=C(C)C(=O)[C@]1(C)C(C)=C[C@@H]1[C@]2(C)CC[C@@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@@]12C=O ZINC000031166784 556393705 /nfs/dbraw/zinc/39/37/05/556393705.db2.gz GRBXNADBNJGZRK-VYKYXBFOSA-N 0 2 486.605 3.869 40 30 biogenic,in-vitro JHEBLN C#CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OCC ZINC000408773944 570039582 /nfs/dbraw/zinc/03/95/82/570039582.db2.gz ULKRDYSLRFNAFQ-GZTJUZNOSA-N 0 2 483.318 3.835 40 30 JHEBLN C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccccc2Cl)C1=O ZINC000408803015 570046298 /nfs/dbraw/zinc/04/62/98/570046298.db2.gz KJONDVZEKYGABX-SDNWHVSQSA-N 0 2 459.683 3.781 40 30 JHEBLN C=CCOc1cc(OC)ccc1/C=C1/C(=O)NC(=O)N(c2ccc(Br)cc2C)C1=O ZINC000408899948 570068137 /nfs/dbraw/zinc/06/81/37/570068137.db2.gz QPKSPWGPGNLMSK-BOPFTXTBSA-N 0 2 471.307 3.997 40 30 JHEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1Br ZINC000408937142 570081737 /nfs/dbraw/zinc/08/17/37/570081737.db2.gz IGUWADWFGSHMFG-XNTDXEJSSA-N 0 2 472.251 3.589 40 30 JHEBLN C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC ZINC000409072122 570118682 /nfs/dbraw/zinc/11/86/82/570118682.db2.gz IGCZINHGTSHNEJ-CPNJWEJPSA-N 0 2 463.446 3.563 40 30 JHEBLN COc1ccc(Br)cc1NC=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000408535963 570190186 /nfs/dbraw/zinc/19/01/86/570190186.db2.gz PHELAZPNGRHHQD-CYBMUJFWSA-N 0 2 450.676 3.713 40 30 JHEBLN C=CCOc1c(Cl)cc([C@@H]2[C@@H]3CCCN3[C@]3(c4ccccc4NC3=O)[C@H]2[N+](=O)[O-])cc1OC ZINC000408566838 570203895 /nfs/dbraw/zinc/20/38/95/570203895.db2.gz PJINQQHFFGBCIO-PJXYCGMHSA-N 0 2 469.925 3.968 40 30 JHEBLN C=CCOc1c(Cl)cc([C@H]2C([N+](=O)[O-])[C@@]3(c4ccccc4NC3=O)N3CCC[C@@H]23)cc1OC ZINC000408566838 570203896 /nfs/dbraw/zinc/20/38/96/570203896.db2.gz PJINQQHFFGBCIO-PJXYCGMHSA-N 0 2 469.925 3.968 40 30 JHEBLN COc1ccc(CNC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(C[C@@H]3CCCO3)C2=O)cc1 ZINC000010474433 524054433 /nfs/dbraw/zinc/05/44/33/524054433.db2.gz ZSWGOLULJKFURR-DEEWYZQESA-N 0 2 453.564 3.512 40 30 JHEBLN COc1ccc(CNC(=O)CC2S/C(=N\c3ccccc3)N(C[C@@H]3CCCO3)C2=O)cc1 ZINC000010474433 524054436 /nfs/dbraw/zinc/05/44/36/524054436.db2.gz ZSWGOLULJKFURR-DEEWYZQESA-N 0 2 453.564 3.512 40 30 JHEBLN COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc(C#N)cc2)cc1 ZINC000009140086 524690047 /nfs/dbraw/zinc/69/00/47/524690047.db2.gz WQGUUCYMVGUSCX-OEAKJJBVSA-N 0 2 451.464 3.722 40 30 JHEBLN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1[N-][NH+]=Cc1ccc(N2CCOCC2)s1 ZINC000010021792 527339437 /nfs/dbraw/zinc/33/94/37/527339437.db2.gz NBSTZANFPNGDHW-PXLXIMEGSA-N 0 2 487.563 3.740 40 30 JHEBLN C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000408801639 570045877 /nfs/dbraw/zinc/04/58/77/570045877.db2.gz WPMQDZPSGYNCKE-LFIBNONCSA-N 0 2 459.683 3.781 40 30 JHEBLN C#CCOc1ccc(Br)cc1/C=C1/C(=O)NC(=O)N(c2ccccc2CC)C1=O ZINC000408865505 570057949 /nfs/dbraw/zinc/05/79/49/570057949.db2.gz CQCGTYXQOMTVCN-LGMDPLHJSA-N 0 2 453.292 3.690 40 30 JHEBLN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(OC)c1OCC(=O)OCC ZINC000408987684 570092991 /nfs/dbraw/zinc/09/29/91/570092991.db2.gz GIOYTZJSOHVASC-STZFKDTASA-N 0 2 492.528 3.594 40 30 JHEBLN C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1OCC ZINC000409068831 570117474 /nfs/dbraw/zinc/11/74/74/570117474.db2.gz IXSGUJIRKRJBOW-CJLVFECKSA-N 0 2 474.513 3.891 40 30 JHEBLN C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1OC ZINC000409070106 570117968 /nfs/dbraw/zinc/11/79/68/570117968.db2.gz XMLXHFDBZBMEPO-RCCKNPSSSA-N 0 2 460.486 3.501 40 30 JHEBLN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccc(I)c1 ZINC000408529170 570187015 /nfs/dbraw/zinc/18/70/15/570187015.db2.gz CHWFYCVGJZNQJM-CQSZACIVSA-N 0 2 467.650 3.546 40 30 JHEBLN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(Br)cc1 ZINC000408536316 570190307 /nfs/dbraw/zinc/19/03/07/570190307.db2.gz QUFYVLSLGHWAEV-CQSZACIVSA-N 0 2 465.101 3.813 40 30 JHEBLN CN1C[C@H](c2ccc(OCc3ccccc3C#N)cc2)[C@H]([N+](=O)[O-])[C@]12c1ccccc1NC2=O ZINC000408564903 570202934 /nfs/dbraw/zinc/20/29/34/570202934.db2.gz GJZXVEPFBDIZHZ-DSBYRVASSA-N 0 2 454.486 3.659 40 30 JHEBLN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Cl)c1OCC#N ZINC000059104582 195388034 /nfs/dbraw/zinc/38/80/34/195388034.db2.gz SXSBWNQRSNJZPY-VGOFMYFVSA-N 0 2 469.837 3.876 40 30 JHEBLN CCOC(=O)c1ccc(/N=C2/SC(CC(=O)Nc3ccc(OCC)cc3)C(=O)N2C)cc1 ZINC000102405720 130126821 /nfs/dbraw/zinc/12/68/21/130126821.db2.gz LEMLDGIQXOVEOT-ZSMQMEODSA-N 0 2 455.536 3.852 40 30 JHEBLN CCOC(=O)c1ccc(/N=C2/S[C@H](CC(=O)Nc3ccc(OCC)cc3)C(=O)N2C)cc1 ZINC000102405720 130126824 /nfs/dbraw/zinc/12/68/24/130126824.db2.gz LEMLDGIQXOVEOT-ZSMQMEODSA-N 0 2 455.536 3.852 40 30 JHEBLN O=[N+]([O-])c1ccc(O)cc1C=NNc1nnc(NN=Cc2cc(O)ccc2[N+](=O)[O-])c2ccccc21 ZINC000017418663 556260730 /nfs/dbraw/zinc/26/07/30/556260730.db2.gz NTRJOZTVAXZEPC-ASIDMNOUSA-N 0 2 488.420 3.749 40 30 JHEBLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c(Br)cc1OCC#N ZINC000408779295 570040890 /nfs/dbraw/zinc/04/08/90/570040890.db2.gz URLSEJNDOKATSG-MHWRWJLKSA-N 0 2 484.306 3.725 40 30 JHEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OC)c1OCC(=O)OCC ZINC000408780646 570041552 /nfs/dbraw/zinc/04/15/52/570041552.db2.gz GZWUECZYFRBTTC-FYJGNVAPSA-N 0 2 492.528 3.649 40 30 JHEBLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Cl)c1OCC#N ZINC000408786539 570043304 /nfs/dbraw/zinc/04/33/04/570043304.db2.gz SHOHSMGYRODVKY-LICLKQGHSA-N 0 2 453.882 3.924 40 30 JHEBLN C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1OC ZINC000408913121 570073866 /nfs/dbraw/zinc/07/38/66/570073866.db2.gz KVGISFKHVGVDQW-OVCLIPMQSA-N 0 2 475.270 3.828 40 30 JHEBLN C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OCC ZINC000408939533 570082342 /nfs/dbraw/zinc/08/23/42/570082342.db2.gz MXGHDRVZCIQHPS-MHWRWJLKSA-N 0 2 471.853 3.878 40 30 JHEBLN C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000408945611 570083386 /nfs/dbraw/zinc/08/33/86/570083386.db2.gz XCPBQQNAMWKSDX-LFIBNONCSA-N 0 2 472.251 3.589 40 30 JHEBLN C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1Br ZINC000408981245 570090925 /nfs/dbraw/zinc/09/09/25/570090925.db2.gz AIAATCURETVRFV-ATVHPVEESA-N 0 2 453.292 3.690 40 30 JHEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OC)c1OCCC ZINC000409076116 570119999 /nfs/dbraw/zinc/11/99/99/570119999.db2.gz XZBKVYDNWBMDDO-XSFVSMFZSA-N 0 2 450.491 3.888 40 30 JHEBLN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1ccc(Cl)cc1 ZINC000408529298 570187089 /nfs/dbraw/zinc/18/70/89/570187089.db2.gz CPUCZSJXMXGLMV-CQSZACIVSA-N 0 2 467.650 3.546 40 30 JHEBLN CCOC(=O)c1c(NC=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)sc2c1CCCC2 ZINC000408534511 570189517 /nfs/dbraw/zinc/18/95/17/570189517.db2.gz MGCHHVWATBZFDG-CYBMUJFWSA-N 0 2 457.483 3.544 40 30 JHEBLN CN1C[C@H](c2ccccc2OCc2ccccc2C#N)[C@H]([N+](=O)[O-])[C@@]12c1ccccc1NC2=O ZINC000408565685 570203482 /nfs/dbraw/zinc/20/34/82/570203482.db2.gz LRXYKWKCNWDGOT-UGIARPQZSA-N 0 2 454.486 3.659 40 30 JHEBLN CN1C[C@H](c2ccccc2OCc2ccccc2C#N)C([N+](=O)[O-])[C@@]12c1ccccc1NC2=O ZINC000408565685 570203483 /nfs/dbraw/zinc/20/34/83/570203483.db2.gz LRXYKWKCNWDGOT-UGIARPQZSA-N 0 2 454.486 3.659 40 30 JHEBLN C=CCn1c(SCC(=O)c2[nH]c(C(=O)OCC)c(C)c2C(=O)OCC)nc2ccccc2c1=O ZINC000096305921 130055529 /nfs/dbraw/zinc/05/55/29/130055529.db2.gz JHYQWMJHZAVDRL-UHFFFAOYSA-N 0 2 483.546 3.547 40 30 JHEBLN C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1I ZINC000002969885 519014059 /nfs/dbraw/zinc/01/40/59/519014059.db2.gz AMGAZQZMAKPJKH-GDNBJRDFSA-N 0 2 492.244 3.662 40 30 JHEBLN CCOc1cccc(NC(=O)CC2S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)c1 ZINC000020608950 521388546 /nfs/dbraw/zinc/38/85/46/521388546.db2.gz NLYMVYPJXGGNOT-APPAOHSRSA-N 0 2 455.536 3.852 40 30 JHEBLN CCOc1cccc(NC(=O)C[C@H]2S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)c1 ZINC000020608950 521388576 /nfs/dbraw/zinc/38/85/76/521388576.db2.gz NLYMVYPJXGGNOT-APPAOHSRSA-N 0 2 455.536 3.852 40 30 JHEBLN COC(=O)c1sc(N=NC2C(=O)N(c3ccccc3)N=C2c2ccccc2)c(C(=O)OC)c1C ZINC000015227386 522418740 /nfs/dbraw/zinc/41/87/40/522418740.db2.gz BUHRORXISXTNKZ-PLRJNAJWSA-N 0 2 476.514 3.849 40 30 JHEBLN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccccc4C#N)cc3)C2=O)cc1 ZINC000408742235 570032589 /nfs/dbraw/zinc/03/25/89/570032589.db2.gz VMZBZYFTTKTQTL-OEAKJJBVSA-N 0 2 453.454 3.812 40 30 JHEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1Br ZINC000408811502 570049298 /nfs/dbraw/zinc/04/92/98/570049298.db2.gz VUKHLYWEQHPKJS-JLHYYAGUSA-N 0 2 459.683 3.781 40 30 JHEBLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Cl)c1OCC#N ZINC000408849825 570055307 /nfs/dbraw/zinc/05/53/07/570055307.db2.gz ZKQUZXJYYCSTOH-LICLKQGHSA-N 0 2 453.882 3.924 40 30 JHEBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)ccc3OCC#N)C2=O)cc1Cl ZINC000408992603 570094539 /nfs/dbraw/zinc/09/45/39/570094539.db2.gz UHDUKPXDLRYBCX-DHDCSXOGSA-N 0 2 474.698 3.980 40 30 JHEBLN C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OCC ZINC000409069105 570117557 /nfs/dbraw/zinc/11/75/57/570117557.db2.gz VAHURWSBRVRFTD-RCCKNPSSSA-N 0 2 460.486 3.501 40 30 JHEBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(Br)c(Cl)c3)C2=O)cc1 ZINC000408529876 570187328 /nfs/dbraw/zinc/18/73/28/570187328.db2.gz DIKNADBEDSRHOO-CYBMUJFWSA-N 0 2 450.676 3.713 40 30 JHEBLN C#CCOc1ccc(Br)cc1[C@H]1[C@@H]([N+](=O)[O-])[C@@]2(C(=O)Nc3ccccc32)N2CCC[C@@H]12 ZINC000408567161 570203976 /nfs/dbraw/zinc/20/39/76/570203976.db2.gz QAOCNBWZHMYXKL-NQAVQENRSA-N 0 2 482.334 3.516 40 30 JHEBLN C#CCOc1ccc(Br)cc1[C@H]1C([N+](=O)[O-])[C@@]2(C(=O)Nc3ccccc32)N2CCC[C@@H]12 ZINC000408567161 570203977 /nfs/dbraw/zinc/20/39/77/570203977.db2.gz QAOCNBWZHMYXKL-NQAVQENRSA-N 0 2 482.334 3.516 40 30 JHEBLN COc1cc([C@@H]2CN(C)[C@]3(c4ccccc4NC3=O)[C@@H]2[N+](=O)[O-])ccc1OCc1ccccc1C#N ZINC000408567289 570204053 /nfs/dbraw/zinc/20/40/53/570204053.db2.gz QVOUCCIHZPPMIT-FBQMUFCQSA-N 0 2 484.512 3.668 40 30 JHEBLN COc1cc(CN=Nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[N+](=O)[O-])ccc1O ZINC000009716596 521993824 /nfs/dbraw/zinc/99/38/24/521993824.db2.gz BYCVKYHDMUTEGO-LPYMAVHISA-N 0 2 472.479 3.564 40 30 JHEBLN COc1ccc(NC(=O)CC2S/C(=N/c3ccc(I)cc3)N(C)C2=O)cc1 ZINC000102408000 536777286 /nfs/dbraw/zinc/77/72/86/536777286.db2.gz NUXADAARSWXDEN-QKDOTCOFSA-N 0 2 495.342 3.890 40 30 JHEBLN COc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(I)cc3)N(C)C2=O)cc1 ZINC000102408000 536777301 /nfs/dbraw/zinc/77/73/01/536777301.db2.gz NUXADAARSWXDEN-QKDOTCOFSA-N 0 2 495.342 3.890 40 30 JHEBLN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(N)=O)C(=O)N2CCc2ccc(Cl)cc2)cc1 ZINC000020168732 555679607 /nfs/dbraw/zinc/67/96/07/555679607.db2.gz AWGPAUMKKLZBIC-UEAMBXKFSA-N 0 2 459.955 3.566 40 30 JHEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1Br ZINC000408742123 570032591 /nfs/dbraw/zinc/03/25/91/570032591.db2.gz UYOHDTVZZIKSLY-LFIBNONCSA-N 0 2 457.280 3.689 40 30 JHEBLN CCc1ccc(N=C2NC(=O)C(=Cc3c(O)n(-c4ccc(Cl)cc4)c(=S)[nH]c3=O)S2)cc1 ZINC000408763136 570037325 /nfs/dbraw/zinc/03/73/25/570037325.db2.gz NPLUJDZEXQPBLC-FEEIMYBTSA-N 0 2 484.990 3.701 40 30 JHEBLN C#CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3CC)C2=O)cc1OCC ZINC000408882432 570063303 /nfs/dbraw/zinc/06/33/03/570063303.db2.gz NCDCQRBROPFDCQ-ATVHPVEESA-N 0 2 452.894 3.980 40 30 JHEBLN C=CCOc1c(Cl)cc([C@@H]2CN(C)[C@]3(c4ccccc4NC3=O)[C@H]2[N+](=O)[O-])cc1OCC ZINC000408564694 570202755 /nfs/dbraw/zinc/20/27/55/570202755.db2.gz DQMABABTLHKSCG-VSUDMRMVSA-N 0 2 457.914 3.825 40 30 JHEBLN CN1C[C@H](c2ccccc2OCc2ccccc2C#N)[C@@H]([N+](=O)[O-])[C@]12c1ccccc1NC2=O ZINC000408565687 570203485 /nfs/dbraw/zinc/20/34/85/570203485.db2.gz LRXYKWKCNWDGOT-ZOSUSCCZSA-N 0 2 454.486 3.659 40 30 JHEBLN CN1C[C@H](c2ccccc2OCc2ccccc2C#N)C([N+](=O)[O-])[C@]12c1ccccc1NC2=O ZINC000408565687 570203486 /nfs/dbraw/zinc/20/34/86/570203486.db2.gz LRXYKWKCNWDGOT-ZOSUSCCZSA-N 0 2 454.486 3.659 40 30 JHEBLN C=CCOc1c(Br)cc([C@@H]2CN(C)[C@@]3(c4ccccc4NC3=O)[C@@H]2[N+](=O)[O-])cc1OC ZINC000408570056 570204541 /nfs/dbraw/zinc/20/45/41/570204541.db2.gz YGOWMQNQXMYUGI-OTPBECDQSA-N 0 2 488.338 3.544 40 30 JHEBLN O=C(CC1S/C(=N/c2ccccc2)N(C[C@H]2CCCO2)C1=O)Nc1cccc([N+](=O)[O-])c1 ZINC000009443914 124146435 /nfs/dbraw/zinc/14/64/35/124146435.db2.gz UQPPVOMERWAGII-MQJFURQDSA-N 0 2 454.508 3.734 40 30 JHEBLN O=C(C[C@H]1S/C(=N/c2ccccc2)N(C[C@H]2CCCO2)C1=O)Nc1cccc([N+](=O)[O-])c1 ZINC000009443914 124146439 /nfs/dbraw/zinc/14/64/39/124146439.db2.gz UQPPVOMERWAGII-MQJFURQDSA-N 0 2 454.508 3.734 40 30 JHEBLN C#CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1OC ZINC000015012519 518314459 /nfs/dbraw/zinc/31/44/59/518314459.db2.gz CANPKLXHJLLJMW-NVNXTCNLSA-N 0 2 489.709 3.790 40 30 JHEBLN COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c(O)c([N+](=O)[O-])c1 ZINC000014408109 555808903 /nfs/dbraw/zinc/80/89/03/555808903.db2.gz IUFOPLJAKIEFJG-OYMQMEHPSA-N 0 2 469.453 3.535 40 30 JHEBLN CN(C)c1ccc(C=[NH+]Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)[O-])cc1 ZINC000012558449 556047971 /nfs/dbraw/zinc/04/79/71/556047971.db2.gz HVDTVMZZHLAFBK-OEAKJJBVSA-N 0 2 483.506 3.606 40 30 JHEBLN COc1ccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000100918698 569775748 /nfs/dbraw/zinc/77/57/48/569775748.db2.gz DBALLUNYDSGESE-LRJXLTTPSA-N 0 2 495.582 3.917 40 30 JHEBLN Cc1cc(N2C(=O)NC(=O)C(=Cc3cn(CC#N)c4ccccc34)C2=O)ccc1Br ZINC000408761510 570036961 /nfs/dbraw/zinc/03/69/61/570036961.db2.gz FICBKGLUPXRRER-GZTJUZNOSA-N 0 2 463.291 3.902 40 30 JHEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1OCC ZINC000408767087 570038204 /nfs/dbraw/zinc/03/82/04/570038204.db2.gz VNRPTAKISPYMJL-SFQUDFHCSA-N 0 2 483.318 3.835 40 30 JHEBLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCC#N ZINC000408776014 570040177 /nfs/dbraw/zinc/04/01/77/570040177.db2.gz KSAMXARUWFLHOL-MHWRWJLKSA-N 0 2 484.306 3.725 40 30 JHEBLN C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OCC)cc2)C1=O ZINC000408804675 570046972 /nfs/dbraw/zinc/04/69/72/570046972.db2.gz GMBZAAFSPWJMPZ-QGOAFFKASA-N 0 2 499.317 3.857 40 30 JHEBLN C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1OC ZINC000408807237 570047994 /nfs/dbraw/zinc/04/79/94/570047994.db2.gz GOTNJDKYQNWQLR-NTEUORMPSA-N 0 2 459.285 3.989 40 30 JHEBLN C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000408815515 570050406 /nfs/dbraw/zinc/05/04/06/570050406.db2.gz QMWCJVKUFOLSIX-SFQUDFHCSA-N 0 2 457.280 3.689 40 30 JHEBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCc1ccccc1C#N ZINC000408956440 570084975 /nfs/dbraw/zinc/08/49/75/570084975.db2.gz WTTNBGBZPSCVPB-KEBDBYFISA-N 0 2 497.463 3.541 40 30 JHEBLN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(Cl)c1OCC#N ZINC000408983919 570091657 /nfs/dbraw/zinc/09/16/57/570091657.db2.gz OJEYPBNDCZJKBH-BOPFTXTBSA-N 0 2 453.882 3.870 40 30 JHEBLN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OCC(=O)OC ZINC000408984830 570092023 /nfs/dbraw/zinc/09/20/23/570092023.db2.gz SWLWMVQBCNXYIX-WQRHYEAKSA-N 0 2 468.893 3.595 40 30 JHEBLN C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O ZINC000409044761 570108427 /nfs/dbraw/zinc/10/84/27/570108427.db2.gz DDBSQVJFKFQWKD-OVCLIPMQSA-N 0 2 460.229 3.580 40 30 JHEBLN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccc(Br)c1 ZINC000408536650 570190473 /nfs/dbraw/zinc/19/04/73/570190473.db2.gz SJDRIWVYQWVNTB-AWEZNQCLSA-N 0 2 465.101 3.813 40 30 JHEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc(Br)cc2Cl)C1=O ZINC000408535254 570189922 /nfs/dbraw/zinc/18/99/22/570189922.db2.gz NINFNOKVSJTYGP-LLVKDONJSA-N 0 2 450.676 3.713 40 30 JHEBLN C=CCOc1c(Cl)cc([C@@H]2CN(C)[C@]3(c4ccccc4NC3=O)[C@@H]2[N+](=O)[O-])cc1OCC ZINC000408564693 570202723 /nfs/dbraw/zinc/20/27/23/570202723.db2.gz DQMABABTLHKSCG-PNDGYVOYSA-N 0 2 457.914 3.825 40 30 JHEBLN C=CCOc1c(Cl)cc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3(c4ccccc4NC3=O)N3CCC[C@@H]23)cc1OC ZINC000408566839 570203851 /nfs/dbraw/zinc/20/38/51/570203851.db2.gz PJINQQHFFGBCIO-WKKBNRPRSA-N 0 2 469.925 3.968 40 30 JHEBLN C=CCOc1c(Cl)cc([C@H]2C([N+](=O)[O-])[C@@]3(c4ccccc4NC3=O)N3CCC[C@@H]23)cc1OC ZINC000408566839 570203853 /nfs/dbraw/zinc/20/38/53/570203853.db2.gz PJINQQHFFGBCIO-WKKBNRPRSA-N 0 2 469.925 3.968 40 30 JHEBLN COc1ccc(CNC(=O)C[C@H]2S/C(=N\c3ccccc3)N(C[C@H]3CCCO3)C2=O)cc1 ZINC000010474436 524054510 /nfs/dbraw/zinc/05/45/10/524054510.db2.gz ZSWGOLULJKFURR-PXUAQAEJSA-N 0 2 453.564 3.512 40 30 JHEBLN COc1ccc(CNC(=O)CC2S/C(=N\c3ccccc3)N(C[C@H]3CCCO3)C2=O)cc1 ZINC000010474436 524054512 /nfs/dbraw/zinc/05/45/12/524054512.db2.gz ZSWGOLULJKFURR-PXUAQAEJSA-N 0 2 453.564 3.512 40 30 JHEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br ZINC000408780679 570041491 /nfs/dbraw/zinc/04/14/91/570041491.db2.gz HVWUSIMQZIUIFP-XNTDXEJSSA-N 0 2 459.683 3.781 40 30 JHEBLN C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000408781627 570041649 /nfs/dbraw/zinc/04/16/49/570041649.db2.gz DAVYQAFURFERNU-CPNJWEJPSA-N 0 2 450.878 3.756 40 30 JHEBLN C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OCC ZINC000408809907 570048813 /nfs/dbraw/zinc/04/88/13/570048813.db2.gz SQKZGXXILXZFPK-CXUHLZMHSA-N 0 2 471.853 3.878 40 30 JHEBLN C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cccc(C)c2C)C1=O ZINC000408810822 570049054 /nfs/dbraw/zinc/04/90/54/570049054.db2.gz JQPWHZBNCPCSES-SFQUDFHCSA-N 0 2 453.292 3.744 40 30 JHEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc1Br ZINC000408818993 570051437 /nfs/dbraw/zinc/05/14/37/570051437.db2.gz ZFDIKSTZEHSBJA-LFIBNONCSA-N 0 2 453.292 3.744 40 30 JHEBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)ccc3OCC#N)C2=O)cc1C ZINC000408850696 570055432 /nfs/dbraw/zinc/05/54/32/570055432.db2.gz CPUZIXSQQROPKW-GZTJUZNOSA-N 0 2 454.280 3.635 40 30 JHEBLN C#CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1OCC ZINC000408911664 570073174 /nfs/dbraw/zinc/07/31/74/570073174.db2.gz BQNCAWAGTCSYBP-CXUHLZMHSA-N 0 2 487.281 3.665 40 30 JHEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc(Br)c(Cl)c2)C1=O ZINC000408528007 570186509 /nfs/dbraw/zinc/18/65/09/570186509.db2.gz APDHLFUVNAYCTN-NSHDSACASA-N 0 2 450.676 3.713 40 30 JHEBLN CN1C[C@H](c2ccc(OCc3ccccc3C#N)cc2)[C@H]([N+](=O)[O-])[C@@]12c1ccccc1NC2=O ZINC000408564910 570202873 /nfs/dbraw/zinc/20/28/73/570202873.db2.gz GJZXVEPFBDIZHZ-LJGDZFJRSA-N 0 2 454.486 3.659 40 30 JHEBLN C=CCOc1c(Br)cc([C@@H]2CN(C)[C@@]3(c4ccccc4NC3=O)[C@H]2[N+](=O)[O-])cc1OC ZINC000408570055 570204458 /nfs/dbraw/zinc/20/44/58/570204458.db2.gz YGOWMQNQXMYUGI-FSJXIACGSA-N 0 2 488.338 3.544 40 30 JHEBLN C#CCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1I ZINC000059135185 195389599 /nfs/dbraw/zinc/38/95/99/195389599.db2.gz CIELYSGGJQKHRF-XNTDXEJSSA-N 0 2 490.228 3.949 40 30 JHEBLN COc1nccnc1NS(=O)(=O)c1ccc(NC=CC(=O)c2ccc(Br)cc2)cc1 ZINC000006126091 525076359 /nfs/dbraw/zinc/07/63/59/525076359.db2.gz CSUWYYZYLQQHPA-ZHACJKMWSA-N 0 2 489.351 3.857 40 30 JHEBLN CCc1nnc(NS(=O)(=O)c2ccc(NC=CC(=O)c3ccc(OC)c(OC)c3)cc2)s1 ZINC000100161698 569754390 /nfs/dbraw/zinc/75/43/90/569754390.db2.gz ULDOWVCGYKCCLK-QXMHVHEDSA-N 0 2 474.564 3.727 40 30 JHEBLN C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OC)cc2)C1=O ZINC000408807159 570047824 /nfs/dbraw/zinc/04/78/24/570047824.db2.gz GKOYKPYAVYHYLX-RCCKNPSSSA-N 0 2 456.454 3.858 40 30 JHEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1Br ZINC000408814417 570049995 /nfs/dbraw/zinc/04/99/95/570049995.db2.gz PKFLAUKJSJHFPS-SFQUDFHCSA-N 0 2 499.317 3.857 40 30 JHEBLN C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000409059189 570113150 /nfs/dbraw/zinc/11/31/50/570113150.db2.gz VDGCONHJOKBCII-OQLLNIDSSA-N 0 2 460.229 3.580 40 30 JHEBLN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccc(I)c1 ZINC000408529169 570187161 /nfs/dbraw/zinc/18/71/61/570187161.db2.gz CHWFYCVGJZNQJM-AWEZNQCLSA-N 0 2 467.650 3.546 40 30 JHEBLN C#CCOc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC ZINC000059104465 195387873 /nfs/dbraw/zinc/38/78/73/195387873.db2.gz JZYLJABEALMRNZ-VGOFMYFVSA-N 0 2 454.822 3.596 40 30 JHEBLN C#CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OCC ZINC000015012485 518315571 /nfs/dbraw/zinc/31/55/71/518315571.db2.gz XBRIJXAAVQROFC-BOPFTXTBSA-N 0 2 483.318 3.835 40 30 JHEBLN COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(NC(C)=O)cc1 ZINC000009097244 524642127 /nfs/dbraw/zinc/64/21/27/524642127.db2.gz GRAWDGVUJOCYHG-OEAKJJBVSA-N 0 2 483.506 3.809 40 30 JHEBLN C#CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000408783262 570042397 /nfs/dbraw/zinc/04/23/97/570042397.db2.gz NEULNZVTWXPVDM-LICLKQGHSA-N 0 2 483.318 3.753 40 30 JHEBLN C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)cc2C)C1=O ZINC000408797788 570044692 /nfs/dbraw/zinc/04/46/92/570044692.db2.gz HABQVLXKFQLIGJ-SFQUDFHCSA-N 0 2 453.292 3.744 40 30 JHEBLN C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC ZINC000408806402 570047693 /nfs/dbraw/zinc/04/76/93/570047693.db2.gz MYJANDAFNKTCTF-LICLKQGHSA-N 0 2 483.318 3.753 40 30 JHEBLN C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OCC ZINC000408808791 570048458 /nfs/dbraw/zinc/04/84/58/570048458.db2.gz GCQNUZCCIZQLKG-LFIBNONCSA-N 0 2 469.291 3.526 40 30 JHEBLN C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2cc(OC)c(Cl)cc2OC)C1=O ZINC000408826866 570052461 /nfs/dbraw/zinc/05/24/61/570052461.db2.gz LNAYTOAOBHIKSY-NTEUORMPSA-N 0 2 475.284 3.689 40 30 JHEBLN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)ccc1OCC(=O)OCC ZINC000408983139 570091304 /nfs/dbraw/zinc/09/13/04/570091304.db2.gz KWADQYYTTMWSEN-QNGOZBTKSA-N 0 2 462.502 3.586 40 30 JHEBLN C=CCOc1ccc(Br)cc1[C@@H]1CN(C)[C@@]2(c3ccccc3NC2=O)[C@H]1[N+](=O)[O-] ZINC000408567182 570203965 /nfs/dbraw/zinc/20/39/65/570203965.db2.gz QDWHDXQMNBGELQ-ZRCAFCQKSA-N 0 2 458.312 3.536 40 30 JHEBLN C=CCOc1ccc(Br)cc1[C@@H]1CN(C)[C@@]2(c3ccccc3NC2=O)C1[N+](=O)[O-] ZINC000408567182 570203967 /nfs/dbraw/zinc/20/39/67/570203967.db2.gz QDWHDXQMNBGELQ-ZRCAFCQKSA-N 0 2 458.312 3.536 40 30 JHEBLN C#CCOc1ccc(Br)cc1[C@H]1[C@@H]([N+](=O)[O-])[C@]2(C(=O)Nc3ccccc32)N2CCC[C@@H]12 ZINC000408567158 570204031 /nfs/dbraw/zinc/20/40/31/570204031.db2.gz QAOCNBWZHMYXKL-BWKHYTDRSA-N 0 2 482.334 3.516 40 30 JHEBLN C#CCOc1ccc(Br)cc1[C@H]1C([N+](=O)[O-])[C@]2(C(=O)Nc3ccccc32)N2CCC[C@@H]12 ZINC000408567158 570204032 /nfs/dbraw/zinc/20/40/32/570204032.db2.gz QAOCNBWZHMYXKL-BWKHYTDRSA-N 0 2 482.334 3.516 40 30 JHEBLN C#CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Br ZINC000408569407 570204415 /nfs/dbraw/zinc/20/44/15/570204415.db2.gz WQALNHLZUWPFOL-DEXHYYOUSA-N 0 2 482.334 3.516 40 30 JHEBLN COC(=O)N=C(NC(=O)OC)Nc1ccc(NC(=O)c2cc(Cl)ccc2O)c(Cl)c1 ZINC000003211005 522746835 /nfs/dbraw/zinc/74/68/35/522746835.db2.gz TZZVECMSDUHQMA-UHFFFAOYSA-N 0 2 455.254 3.842 40 30 JHEBLN Cc1ccc(C(O)=C[C@@H]2SC(=NNC3=NC(=O)SC3)N(Cc3ccco3)C2=O)cc1C ZINC000016807519 526049891 /nfs/dbraw/zinc/04/98/91/526049891.db2.gz QRCMRWKZUSMYMA-OVJLLXBISA-N 0 2 456.549 3.739 40 30 JHEBLN COc1cccc(/N=C2/SC(CC(=O)Nc3ccc(I)cc3)C(=O)N2C)c1 ZINC000101582651 569801627 /nfs/dbraw/zinc/80/16/27/569801627.db2.gz AYNMKNWUJUNNOK-UFIXSJTLSA-N 0 2 495.342 3.890 40 30 JHEBLN COc1cccc(/N=C2/S[C@H](CC(=O)Nc3ccc(I)cc3)C(=O)N2C)c1 ZINC000101582651 569801628 /nfs/dbraw/zinc/80/16/28/569801628.db2.gz AYNMKNWUJUNNOK-UFIXSJTLSA-N 0 2 495.342 3.890 40 30 JHEBLN C=CCSc1nnc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)s1 ZINC000224660463 569952571 /nfs/dbraw/zinc/95/25/71/569952571.db2.gz HVJYUBNEDYWZIV-UHFFFAOYSA-N 0 2 468.626 3.642 40 30 JHEBLN C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OC ZINC000408740539 570031923 /nfs/dbraw/zinc/03/19/23/570031923.db2.gz LJHKFHYRSYFQHZ-MHWRWJLKSA-N 0 2 487.306 3.698 40 30 JHEBLN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(OCC#N)c(Br)c3)C2=O)c1 ZINC000408768782 570038517 /nfs/dbraw/zinc/03/85/17/570038517.db2.gz JHKAKFKMMCVLJO-MHWRWJLKSA-N 0 2 454.280 3.635 40 30 JHEBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC#N)c(Br)c3)C2=O)cc1C ZINC000408854770 570056299 /nfs/dbraw/zinc/05/62/99/570056299.db2.gz AXFFHWDUXTXQDA-MHWRWJLKSA-N 0 2 454.280 3.635 40 30 JHEBLN C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCC)cc3)C2=O)cc1Br ZINC000408895859 570067043 /nfs/dbraw/zinc/06/70/43/570067043.db2.gz FWOCDADLDYDOFS-AQTBWJFISA-N 0 2 483.318 3.916 40 30 JHEBLN C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OC ZINC000409066443 570116506 /nfs/dbraw/zinc/11/65/06/570116506.db2.gz NCSHQYIAXMVQSW-XDHOZWIPSA-N 0 2 463.446 3.563 40 30 JHEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3OCC)C2=O)cc(OCC)c1OC ZINC000409232443 570178278 /nfs/dbraw/zinc/17/82/78/570178278.db2.gz HUAFKKYTEVGTJZ-NBVRZTHBSA-N 0 2 450.491 3.888 40 30 JHEBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(Br)c(Cl)c3)C2=O)cc1 ZINC000408529880 570187387 /nfs/dbraw/zinc/18/73/87/570187387.db2.gz DIKNADBEDSRHOO-ZDUSSCGKSA-N 0 2 450.676 3.713 40 30 JHEBLN COc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(Br)cc3Cl)C2=O)c1 ZINC000408531361 570188145 /nfs/dbraw/zinc/18/81/45/570188145.db2.gz GUECJRPHJWJUHM-ZDUSSCGKSA-N 0 2 450.676 3.713 40 30 JHEBLN Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C3/C(=O)Nc4ccccc43)N(c3ccc(O)cc3)C2=O)cc1 ZINC000016712593 525090117 /nfs/dbraw/zinc/09/01/17/525090117.db2.gz HOFPWGGFKZHAFN-GTLBZQCRSA-N 0 2 499.552 3.890 40 30 JHEBLN COc1cccc(CN=Nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[N+](=O)[O-])c1 ZINC000020754703 525772445 /nfs/dbraw/zinc/77/24/45/525772445.db2.gz WUIKKDGAYYRVDA-HYARGMPZSA-N 0 2 456.480 3.859 40 30 JHEBLN CCOc1ccc(C=[NH+]Nc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC4)[n-]2)cc1 ZINC000020176190 555681844 /nfs/dbraw/zinc/68/18/44/555681844.db2.gz NGWIDXIRPYZKOC-FOKLQQMPSA-N 0 2 467.580 3.802 40 30 JHEBLN CCOc1ccc(OCC)c(N2C(=O)NC(=O)C(=Cc3cn(CC#N)c4ccccc34)C2=O)c1 ZINC000015229914 555889262 /nfs/dbraw/zinc/88/92/62/555889262.db2.gz PLSRODWWUDJLML-CPNJWEJPSA-N 0 2 458.474 3.629 40 30 JHEBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c(Br)cc1OCC#N ZINC000408771872 570039057 /nfs/dbraw/zinc/03/90/57/570039057.db2.gz IVABUWYJSDKBRT-CXUHLZMHSA-N 0 2 484.306 3.643 40 30 JHEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCC(=O)OCC ZINC000408776610 570040426 /nfs/dbraw/zinc/04/04/26/570040426.db2.gz XFMNVYWECKHMCH-CPNJWEJPSA-N 0 2 468.893 3.677 40 30 JHEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1Br ZINC000408804584 570047006 /nfs/dbraw/zinc/04/70/06/570047006.db2.gz YOFFCFZXBANXKS-OQLLNIDSSA-N 0 2 472.251 3.589 40 30 JHEBLN C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1OC ZINC000408878263 570061993 /nfs/dbraw/zinc/06/19/93/570061993.db2.gz ZEBSINVPHZEBPH-LCYFTJDESA-N 0 2 475.270 3.828 40 30 JHEBLN C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1OCC ZINC000408915149 570074929 /nfs/dbraw/zinc/07/49/29/570074929.db2.gz VKBNZNWSZCWADU-CXUHLZMHSA-N 0 2 487.281 3.665 40 30 JHEBLN C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1OC ZINC000409068589 570117480 /nfs/dbraw/zinc/11/74/80/570117480.db2.gz UIFYFZFTJBOQNH-GHRIWEEISA-N 0 2 450.878 3.756 40 30 JHEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc(OC)c1OCC ZINC000409071532 570118405 /nfs/dbraw/zinc/11/84/05/570118405.db2.gz GVMOZTBONKWXTK-XSFVSMFZSA-N 0 2 450.491 3.888 40 30 JHEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OCCC ZINC000409075782 570120008 /nfs/dbraw/zinc/12/00/08/570120008.db2.gz UEPZWWMPDWGJQM-CPNJWEJPSA-N 0 2 465.462 3.787 40 30 JHEBLN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1cccc(Cl)c1 ZINC000408534165 570189343 /nfs/dbraw/zinc/18/93/43/570189343.db2.gz LOJLGLZCFLAQOF-CQSZACIVSA-N 0 2 467.650 3.546 40 30 JHEBLN CCOC(=O)c1c(NC=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)sc2c1CCCC2 ZINC000408534515 570189508 /nfs/dbraw/zinc/18/95/08/570189508.db2.gz MGCHHVWATBZFDG-ZDUSSCGKSA-N 0 2 457.483 3.544 40 30 JHEBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(Br)cc3Cl)C2=O)cc1 ZINC000408535766 570189988 /nfs/dbraw/zinc/18/99/88/570189988.db2.gz ORJIUEHOGVBCHL-CYBMUJFWSA-N 0 2 450.676 3.713 40 30 JHEBLN COc1cc([C@@H]2CN(C)[C@@]3(c4ccccc4NC3=O)[C@H]2[N+](=O)[O-])ccc1OCc1ccccc1C#N ZINC000408567294 570204036 /nfs/dbraw/zinc/20/40/36/570204036.db2.gz QVOUCCIHZPPMIT-OICBGKIFSA-N 0 2 484.512 3.668 40 30 JHEBLN COc1ccc(C=NN=C2NC(=O)[C@@H](CC(=O)c3ccc4c(c3)CCCC4)S2)cc1OC ZINC000016754362 523440375 /nfs/dbraw/zinc/44/03/75/523440375.db2.gz CQLVAEPMSZXRTF-FDCKDHBTSA-N 0 2 451.548 3.777 40 30 JHEBLN COc1ccc(C=NN=C2NC(=O)C(CC(=O)c3ccc4c(c3)CCCC4)S2)cc1OC ZINC000016754362 523440386 /nfs/dbraw/zinc/44/03/86/523440386.db2.gz CQLVAEPMSZXRTF-FDCKDHBTSA-N 0 2 451.548 3.777 40 30 JHEBLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(NN=CC(=O)c3ccc(Br)cc3)cc21 ZINC000002274008 554128236 /nfs/dbraw/zinc/12/82/36/554128236.db2.gz GVNOMTTZIUATIN-NUGSKGIGSA-N 0 2 460.259 3.902 40 30 JHEBLN N#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000408772578 570039297 /nfs/dbraw/zinc/03/92/97/570039297.db2.gz DBDLAPVORJMTQQ-XNTDXEJSSA-N 0 2 460.671 3.671 40 30 JHEBLN N#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br ZINC000408775539 570040085 /nfs/dbraw/zinc/04/00/85/570040085.db2.gz UHWUHJLZURBEJD-NTEUORMPSA-N 0 2 460.671 3.671 40 30 JHEBLN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cc(Br)ccc3OCC#N)C2=O)c1 ZINC000408781562 570041680 /nfs/dbraw/zinc/04/16/80/570041680.db2.gz ULJLTBZZSPWTMV-GZTJUZNOSA-N 0 2 454.280 3.635 40 30 JHEBLN C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(OCC)cc2)C1=O ZINC000408810559 570048953 /nfs/dbraw/zinc/04/89/53/570048953.db2.gz MHLFKPSVFYDIEC-QGOAFFKASA-N 0 2 469.291 3.526 40 30 JHEBLN C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OCC ZINC000408817518 570050940 /nfs/dbraw/zinc/05/09/40/570050940.db2.gz WBKLBIWUFYZTGM-GZTJUZNOSA-N 0 2 456.882 3.979 40 30 JHEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1Cl ZINC000408819872 570051616 /nfs/dbraw/zinc/05/16/16/570051616.db2.gz YNHHFPPZXNVOOZ-SFQUDFHCSA-N 0 2 454.866 3.748 40 30 JHEBLN C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3CC)C2=O)cc1Br ZINC000408872538 570060071 /nfs/dbraw/zinc/06/00/71/570060071.db2.gz FXROALODDFFGAQ-VBKFSLOCSA-N 0 2 453.292 3.690 40 30 JHEBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Br)c1OCC#N ZINC000408985507 570092070 /nfs/dbraw/zinc/09/20/70/570092070.db2.gz MMVGOKKSOCTUCT-CXUHLZMHSA-N 0 2 484.306 3.643 40 30 JHEBLN CCOC(=O)c1c2c(sc1NC=C1C(=O)NC(=O)N(c3ccccc3C)C1=O)CCCC2 ZINC000408529366 570187125 /nfs/dbraw/zinc/18/71/25/570187125.db2.gz CTRNQKSAFRMSMF-HNNXBMFYSA-N 0 2 453.520 3.714 40 30 JHEBLN CCOC(=O)c1c2c(sc1NC=C1C(=O)NC(=O)N(c3ccc(C)cc3)C1=O)CCCC2 ZINC000408535007 570189789 /nfs/dbraw/zinc/18/97/89/570189789.db2.gz NFKQICULJTWPEH-MRXNPFEDSA-N 0 2 453.520 3.714 40 30 JHEBLN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(Br)cc1 ZINC000408536315 570190328 /nfs/dbraw/zinc/19/03/28/570190328.db2.gz QUFYVLSLGHWAEV-AWEZNQCLSA-N 0 2 465.101 3.813 40 30 JHEBLN C=CCc1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(OC)c1OCC(=O)OC ZINC000059135592 195390319 /nfs/dbraw/zinc/39/03/19/195390319.db2.gz MKGOVWZPRFWMPU-WOJGMQOQSA-N 0 2 468.437 3.621 40 30 JHEBLN COc1ccc(C=NN=C2NC(=O)[C@H](CC(=O)c3ccc4c(c3)CCCC4)S2)cc1OC ZINC000016754365 523440188 /nfs/dbraw/zinc/44/01/88/523440188.db2.gz CQLVAEPMSZXRTF-PWYGXMRTSA-N 0 2 451.548 3.777 40 30 JHEBLN COc1ccc(C=NN=C2NC(=O)C(CC(=O)c3ccc4c(c3)CCCC4)S2)cc1OC ZINC000016754365 523440203 /nfs/dbraw/zinc/44/02/03/523440203.db2.gz CQLVAEPMSZXRTF-PWYGXMRTSA-N 0 2 451.548 3.777 40 30 JHEBLN Cc1ccc(C(O)=C[C@H]2SC(=NNC3=NC(=O)SC3)N(Cc3ccco3)C2=O)cc1C ZINC000016807521 526051155 /nfs/dbraw/zinc/05/11/55/526051155.db2.gz QRCMRWKZUSMYMA-OCLJWFPGSA-N 0 2 456.549 3.739 40 30 JHEBLN COc1cccc(NC(=O)CC2S/C(=N/c3ccc(I)cc3)N(C)C2=O)c1 ZINC000102408009 537127805 /nfs/dbraw/zinc/12/78/05/537127805.db2.gz ZPMZQBHYSDYOKA-QKDOTCOFSA-N 0 2 495.342 3.890 40 30 JHEBLN COc1cccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(I)cc3)N(C)C2=O)c1 ZINC000102408009 537127811 /nfs/dbraw/zinc/12/78/11/537127811.db2.gz ZPMZQBHYSDYOKA-QKDOTCOFSA-N 0 2 495.342 3.890 40 30 JHEBLN O=[N+]([O-])c1ccc(N=NCc2cccc(O)c2O)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 ZINC000012564649 556060907 /nfs/dbraw/zinc/06/09/07/556060907.db2.gz NKNDOCXHQLWQJZ-SRZZPIQSSA-N 0 2 462.871 3.906 40 30 JHEBLN C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cc(C)ccc2C)C1=O ZINC000408799878 570045167 /nfs/dbraw/zinc/04/51/67/570045167.db2.gz IXWAGJZRVDCLET-SFQUDFHCSA-N 0 2 453.292 3.744 40 30 JHEBLN C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000408806398 570047682 /nfs/dbraw/zinc/04/76/82/570047682.db2.gz MXIBJYCIFQMZNS-LFIBNONCSA-N 0 2 459.683 3.781 40 30 JHEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)ccc1OCC#N ZINC000408849143 570055153 /nfs/dbraw/zinc/05/51/53/570055153.db2.gz VEVQLWHXDGADSY-HMMYKYKNSA-N 0 2 475.501 3.781 40 30 JHEBLN C#CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1OC ZINC000408983985 570091589 /nfs/dbraw/zinc/09/15/89/570091589.db2.gz PBZQCYJZENMSPZ-BOPFTXTBSA-N 0 2 483.318 3.699 40 30 JHEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc(Br)c(Cl)c2)C1=O ZINC000408528000 570186516 /nfs/dbraw/zinc/18/65/16/570186516.db2.gz APDHLFUVNAYCTN-LLVKDONJSA-N 0 2 450.676 3.713 40 30 JHEBLN C#CCOc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1Br ZINC000408569406 570204432 /nfs/dbraw/zinc/20/44/32/570204432.db2.gz WQALNHLZUWPFOL-BWKHYTDRSA-N 0 2 482.334 3.516 40 30 JHEBLN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCC#N ZINC000059198164 195394521 /nfs/dbraw/zinc/39/45/21/195394521.db2.gz NANBNEWWFHTBKK-XNTDXEJSSA-N 0 2 456.252 3.867 40 30 JHEBLN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OCC)c1OCC(=O)OC ZINC000009311332 519124150 /nfs/dbraw/zinc/12/41/50/519124150.db2.gz UCSHVMZYZPCPNW-BKUYFWCQSA-N 0 2 492.528 3.649 40 30 JHEBLN CC[NH+](CC)c1ccc(NC(=O)CSc2nnc(NN=Cc3cc(OC)ccc3O)[n-]2)cc1 ZINC000020608679 520914693 /nfs/dbraw/zinc/91/46/93/520914693.db2.gz MZFFDZARZJHKMY-YDZHTSKRSA-N 0 2 469.571 3.542 40 30 JHEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1OC ZINC000408774580 570039953 /nfs/dbraw/zinc/03/99/53/570039953.db2.gz MKTAVEYVHJRKFH-NTEUORMPSA-N 0 2 472.881 3.597 40 30 JHEBLN C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OCC ZINC000408813637 570049819 /nfs/dbraw/zinc/04/98/19/570049819.db2.gz OMQUGYWLQPWHPO-GZTJUZNOSA-N 0 2 499.317 3.535 40 30 JHEBLN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(Br)c1OCC#N ZINC000408982080 570091072 /nfs/dbraw/zinc/09/10/72/570091072.db2.gz FNMROYIZNPGHFN-BOPFTXTBSA-N 0 2 498.333 3.979 40 30 JHEBLN CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O ZINC000409051921 570110223 /nfs/dbraw/zinc/11/02/23/570110223.db2.gz DHZPKPQXCZIKQZ-YBEGLDIGSA-N 0 2 474.878 3.815 40 30 JHEBLN COc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(Br)c(Cl)c3)C2=O)c1 ZINC000408537010 570190586 /nfs/dbraw/zinc/19/05/86/570190586.db2.gz UINBATHIULDKMQ-CYBMUJFWSA-N 0 2 450.676 3.713 40 30 JHEBLN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N/N=C3/C[C@H]4CC[C@]3(C)C4(C)C)NC2=O)cc1 ZINC000009973081 521500014 /nfs/dbraw/zinc/50/00/14/521500014.db2.gz STWHQTXQXTWHIW-ZVNQHRATSA-N 0 2 470.595 3.982 40 30 JHEBLN CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/N=C3/C[C@H]4CC[C@]3(C)C4(C)C)NC2=O)cc1 ZINC000009973081 521500029 /nfs/dbraw/zinc/50/00/29/521500029.db2.gz STWHQTXQXTWHIW-ZVNQHRATSA-N 0 2 470.595 3.982 40 30 JHEBLN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N/N=C(\C)c3ccc(Cl)s3)NC2=O)cc1 ZINC000020168917 521500264 /nfs/dbraw/zinc/50/02/64/521500264.db2.gz INFZNDVXCHBHON-OWLNGIFZSA-N 0 2 478.983 3.919 40 30 JHEBLN CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/N=C(\C)c3ccc(Cl)s3)NC2=O)cc1 ZINC000020168917 521500272 /nfs/dbraw/zinc/50/02/72/521500272.db2.gz INFZNDVXCHBHON-OWLNGIFZSA-N 0 2 478.983 3.919 40 30 JHEBLN Cc1ccc(C)c(C(O)=C[C@H]2SC(=NNC3=NC(=O)SC3)N(Cc3ccco3)C2=O)c1 ZINC000016779539 526258661 /nfs/dbraw/zinc/25/86/61/526258661.db2.gz XTBNKKVBFBZNLK-OCLJWFPGSA-N 0 2 456.549 3.739 40 30 JHEBLN O=C(C[C@H]1S/C(=N/S(=O)(=O)c2cccs2)N(c2ccccc2)C1=O)Nc1ccccc1 ZINC000008834270 554732040 /nfs/dbraw/zinc/73/20/40/554732040.db2.gz NFZNLOFJFKCKQX-IJCFDHGGSA-N 0 2 471.585 3.970 40 30 JHEBLN C=CCc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(CC)s2)cc1 ZINC000054360564 569590025 /nfs/dbraw/zinc/59/00/25/569590025.db2.gz CHBGFFFEZCPDHW-UHFFFAOYSA-N 0 2 458.565 3.647 40 30 JHEBLN CCOC(=O)c1ccc(/N=C2/SC(CC(=O)Nc3ccccc3OC)C(=O)N2CC)cc1 ZINC000101662970 569802599 /nfs/dbraw/zinc/80/25/99/569802599.db2.gz TZWXFLHURSOQGM-FYTMPNSFSA-N 0 2 455.536 3.852 40 30 JHEBLN CCOC(=O)c1ccc(/N=C2/S[C@H](CC(=O)Nc3ccccc3OC)C(=O)N2CC)cc1 ZINC000101662970 569802600 /nfs/dbraw/zinc/80/26/00/569802600.db2.gz TZWXFLHURSOQGM-FYTMPNSFSA-N 0 2 455.536 3.852 40 30 JHEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)cc1Br ZINC000408798406 570044813 /nfs/dbraw/zinc/04/48/13/570044813.db2.gz IEAZPMVVQYXYIT-LFIBNONCSA-N 0 2 453.292 3.744 40 30 JHEBLN O=C(C[C@H]1SC(=NN=Cc2cccc([N+](=O)[O-])c2)NC1=O)c1ccc(Br)cc1 ZINC000016737656 527184165 /nfs/dbraw/zinc/18/41/65/527184165.db2.gz DBLGHKCBAVBSNW-OVEPSTSESA-N 0 2 461.297 3.552 40 30 JHEBLN O=C(CC1SC(=NN=Cc2cccc([N+](=O)[O-])c2)NC1=O)c1ccc(Br)cc1 ZINC000016737656 527184170 /nfs/dbraw/zinc/18/41/70/527184170.db2.gz DBLGHKCBAVBSNW-OVEPSTSESA-N 0 2 461.297 3.552 40 30 JHEBLN COc1cc2c(cc1OC)C(C[C@H]1CN(C(=O)c3ccc(C#N)cc3)CC[C@H]1CC(=O)[O-])=[NH+]CC2 ZINC000049590392 560083685 /nfs/dbraw/zinc/08/36/85/560083685.db2.gz VXHWLVQVNGZDIB-FPOVZHCZSA-N 0 2 475.545 3.564 40 30 biogenic,in-vitro JHEBLN C=CCSc1nnc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)s1 ZINC000225315591 569990063 /nfs/dbraw/zinc/99/00/63/569990063.db2.gz YEYCFSKYLQQVLX-UHFFFAOYSA-N 0 2 470.667 3.965 40 30 JHEBLN CCc1ccc(N=C2NC(=O)C(=Cc3c(O)n(-c4ccc(Cl)cc4)c(=S)[nH]c3=O)S2)cc1 ZINC000408763127 570037320 /nfs/dbraw/zinc/03/73/20/570037320.db2.gz NPLUJDZEXQPBLC-FDIDWWNZSA-N 0 2 484.990 3.701 40 30 JHEBLN C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC ZINC000408798435 570044834 /nfs/dbraw/zinc/04/48/34/570044834.db2.gz IHYMQFVFOGQOIU-OVCLIPMQSA-N 0 2 489.709 3.790 40 30 JHEBLN C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc1OC ZINC000408803114 570046428 /nfs/dbraw/zinc/04/64/28/570046428.db2.gz LJABCXVBYWFACB-MHWRWJLKSA-N 0 2 483.318 3.753 40 30 JHEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1O ZINC000408902008 570069142 /nfs/dbraw/zinc/06/91/42/570069142.db2.gz DLUWWSPYMANCKI-MHWRWJLKSA-N 0 2 457.280 3.558 40 30 JHEBLN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)ccc3OCC#N)C2=O)cc1 ZINC000408992176 570094334 /nfs/dbraw/zinc/09/43/34/570094334.db2.gz SEYNJBMSWAJQLL-ATVHPVEESA-N 0 2 454.280 3.580 40 30 JHEBLN Cc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)c(C)c1 ZINC000408536354 570190465 /nfs/dbraw/zinc/19/04/65/570190465.db2.gz RAPAORRQRPEVSN-OAHLLOKOSA-N 0 2 461.259 3.510 40 30 JHEBLN C=CCOc1c(Cl)cc([C@H]2[C@@H]([N+](=O)[O-])[C@]3(c4ccccc4NC3=O)N3CCC[C@@H]23)cc1OC ZINC000408566836 570203829 /nfs/dbraw/zinc/20/38/29/570203829.db2.gz PJINQQHFFGBCIO-AYEZKCMBSA-N 0 2 469.925 3.968 40 30 JHEBLN C=CCOc1c(Cl)cc([C@H]2C([N+](=O)[O-])[C@]3(c4ccccc4NC3=O)N3CCC[C@@H]23)cc1OC ZINC000408566836 570203830 /nfs/dbraw/zinc/20/38/30/570203830.db2.gz PJINQQHFFGBCIO-AYEZKCMBSA-N 0 2 469.925 3.968 40 30 JHEBLN COc1cc([C@@H]2CN(C)[C@@]3(c4ccccc4NC3=O)[C@@H]2[N+](=O)[O-])ccc1OCc1ccccc1C#N ZINC000408567291 570204028 /nfs/dbraw/zinc/20/40/28/570204028.db2.gz QVOUCCIHZPPMIT-FESMNKHTSA-N 0 2 484.512 3.668 40 30 JHEBLN C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1OC ZINC000014132660 555700374 /nfs/dbraw/zinc/70/03/74/555700374.db2.gz JPPKPCCMEFXYIT-XNTDXEJSSA-N 0 2 471.307 3.997 40 30 JHEBLN O=[N+]([O-])c1ccc(O)cc1C=NNc1nnc(NN=Cc2cc(O)ccc2[N+](=O)[O-])c2ccccc21 ZINC000017418659 556260641 /nfs/dbraw/zinc/26/06/41/556260641.db2.gz NTRJOZTVAXZEPC-QEUMEHMPSA-N 0 2 488.420 3.749 40 30 JHEBLN COc1ccc(/N=C2/SC(CC(=O)Nc3ccc(I)cc3)C(=O)N2C)cc1 ZINC000096822748 569743397 /nfs/dbraw/zinc/74/33/97/569743397.db2.gz DYVJUJOZZVDERR-UFIXSJTLSA-N 0 2 495.342 3.890 40 30 JHEBLN CCOc1nnc(NS(=O)(=O)c2ccc(/N=C/c3cc(Br)ccc3O)cc2)s1 ZINC000101667904 569802797 /nfs/dbraw/zinc/80/27/97/569802797.db2.gz TUZVAEBFQJSODZ-VXLYETTFSA-N 0 2 483.369 3.956 40 30 JHEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OCC)c1OCC#N ZINC000408786389 570043308 /nfs/dbraw/zinc/04/33/08/570043308.db2.gz JFBNVMJTEFRNHN-KGENOOAVSA-N 0 2 459.502 3.999 40 30 JHEBLN C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1OC ZINC000408804850 570047119 /nfs/dbraw/zinc/04/71/19/570047119.db2.gz ZSGUZSLIAFSEOX-GZTJUZNOSA-N 0 2 456.882 3.979 40 30 JHEBLN C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(CC)cc2)C1=O ZINC000408805644 570047344 /nfs/dbraw/zinc/04/73/44/570047344.db2.gz BJKSYZLNODPBOP-QGOAFFKASA-N 0 2 453.292 3.690 40 30 JHEBLN C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc1OC ZINC000408809847 570048757 /nfs/dbraw/zinc/04/87/57/570048757.db2.gz SCVOKQOQBWHIGK-OVCLIPMQSA-N 0 2 459.285 3.989 40 30 JHEBLN C#CCOc1c(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Br)cc1OC ZINC000408810276 570048906 /nfs/dbraw/zinc/04/89/06/570048906.db2.gz KFZYCTHCPQGLCL-WOJGMQOQSA-N 0 2 483.318 3.753 40 30 JHEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OCC)c1OCC(=O)OC ZINC000408842985 570053996 /nfs/dbraw/zinc/05/39/96/570053996.db2.gz CQPMQHHHWUSLCL-FYJGNVAPSA-N 0 2 492.528 3.649 40 30 JHEBLN C#CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCC)cc3)C2=O)cc1OC ZINC000408901132 570068616 /nfs/dbraw/zinc/06/86/16/570068616.db2.gz WCKPGGIEQFAWQN-PDGQHHTCSA-N 0 2 468.893 3.816 40 30 JHEBLN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OC)c1OCC(=O)OC ZINC000408989072 570093382 /nfs/dbraw/zinc/09/33/82/570093382.db2.gz JRNGPAGAMRJIOO-ZDLGFXPLSA-N 0 2 498.919 3.604 40 30 JHEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OCCC ZINC000409071859 570118663 /nfs/dbraw/zinc/11/86/63/570118663.db2.gz QEGATFTVWYPXPO-XDHOZWIPSA-N 0 2 465.462 3.787 40 30 JHEBLN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccccc1I ZINC000408535259 570189840 /nfs/dbraw/zinc/18/98/40/570189840.db2.gz NIQUDMCPCLZCNH-GFCCVEGCSA-N 0 2 467.650 3.546 40 30 JHEBLN COc1cc([C@@H]2CN(C)[C@]3(c4ccccc4NC3=O)[C@H]2[N+](=O)[O-])ccc1OCc1ccccc1C#N ZINC000408567296 570204045 /nfs/dbraw/zinc/20/40/45/570204045.db2.gz QVOUCCIHZPPMIT-QOAWAWRESA-N 0 2 484.512 3.668 40 30 JHEBLN C=CCOc1c(Br)cc([C@@H]2CN(C)[C@]3(c4ccccc4NC3=O)[C@H]2[N+](=O)[O-])cc1OC ZINC000408570057 570204531 /nfs/dbraw/zinc/20/45/31/570204531.db2.gz YGOWMQNQXMYUGI-PRPYNDMISA-N 0 2 488.338 3.544 40 30 JHEBLN Oc1c(Br)cc(Cl)cc1C=NN=c1nc(N2CCCC2)[nH]c(N2CCCC2)n1 ZINC000016383216 526323959 /nfs/dbraw/zinc/32/39/59/526323959.db2.gz HWXMYXYNUNWACG-SRZZPIQSSA-N 0 2 466.771 3.640 40 30 JHEBLN Oc1c(Br)cc(Cl)cc1CN=Nc1nc(N2CCCC2)nc(N2CCCC2)n1 ZINC000016383216 526323966 /nfs/dbraw/zinc/32/39/66/526323966.db2.gz HWXMYXYNUNWACG-SRZZPIQSSA-N 0 2 466.771 3.640 40 30 JHEBLN CCOC(=O)c1sc(NC=C2C(=O)NC(=O)N(c3cccc4ccccc43)C2=O)c(C#N)c1C ZINC000100959011 569777867 /nfs/dbraw/zinc/77/78/67/569777867.db2.gz URJNHOPDVXXJSX-ATVHPVEESA-N 0 2 474.498 3.837 40 30 JHEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OCC)c1OCC(=O)OCC ZINC000408781331 570041687 /nfs/dbraw/zinc/04/16/87/570041687.db2.gz BOQLEYQEGUXZOK-KGENOOAVSA-N 0 2 492.528 3.731 40 30 JHEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1I ZINC000408784464 570042554 /nfs/dbraw/zinc/04/25/54/570042554.db2.gz CCSNLWSMQADZRJ-LFIBNONCSA-N 0 2 488.281 3.831 40 30 JHEBLN C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1OC ZINC000408803536 570046621 /nfs/dbraw/zinc/04/66/21/570046621.db2.gz QFOSBYMVKNIEEP-GZTJUZNOSA-N 0 2 499.317 3.535 40 30 JHEBLN C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)cc1OC ZINC000408900113 570068207 /nfs/dbraw/zinc/06/82/07/570068207.db2.gz ROPRGUKCZHJOGK-WJDWOHSUSA-N 0 2 471.307 3.997 40 30 JHEBLN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(OCC)c1OCC(=O)OC ZINC000408989743 570093635 /nfs/dbraw/zinc/09/36/35/570093635.db2.gz LVQQRECEUGODQW-STZFKDTASA-N 0 2 492.528 3.594 40 30 JHEBLN C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OCC ZINC000409066343 570116543 /nfs/dbraw/zinc/11/65/43/570116543.db2.gz AEYAWNBPPXNDPJ-XSFVSMFZSA-N 0 2 477.473 3.953 40 30 JHEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OCC)c1OCC ZINC000409075910 570119994 /nfs/dbraw/zinc/11/99/94/570119994.db2.gz ZANSELOQYJDNGW-CPNJWEJPSA-N 0 2 465.462 3.787 40 30 JHEBLN Cc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)cc1C ZINC000408528338 570186616 /nfs/dbraw/zinc/18/66/16/570186616.db2.gz AYSICRUWKRNBJK-MRXNPFEDSA-N 0 2 461.259 3.510 40 30 JHEBLN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(I)cc1 ZINC000408528328 570186698 /nfs/dbraw/zinc/18/66/98/570186698.db2.gz AXAPDMQNKAWNHA-CQSZACIVSA-N 0 2 467.650 3.546 40 30 JHEBLN Cc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)cc1C ZINC000408528332 570186725 /nfs/dbraw/zinc/18/67/25/570186725.db2.gz AYSICRUWKRNBJK-INIZCTEOSA-N 0 2 461.259 3.510 40 30 JHEBLN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1ccccc1Cl ZINC000408531309 570188011 /nfs/dbraw/zinc/18/80/11/570188011.db2.gz GRCJVBBLVJGZGS-LBPRGKRZSA-N 0 2 467.650 3.546 40 30 JHEBLN CCOC(=O)c1ccc(/N=C2/SC(CC(=O)Nc3ccc(OCC)cc3)C(=O)N2C)cc1 ZINC000102405723 130126801 /nfs/dbraw/zinc/12/68/01/130126801.db2.gz LEMLDGIQXOVEOT-UOVSXWEZSA-N 0 2 455.536 3.852 40 30 JHEBLN CCOC(=O)c1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccc(OCC)cc3)C(=O)N2C)cc1 ZINC000102405723 130126803 /nfs/dbraw/zinc/12/68/03/130126803.db2.gz LEMLDGIQXOVEOT-UOVSXWEZSA-N 0 2 455.536 3.852 40 30 JHEBLN CCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)cc1 ZINC000020608946 521073262 /nfs/dbraw/zinc/07/32/62/521073262.db2.gz XKCDYORXQRWNFZ-APPAOHSRSA-N 0 2 455.536 3.852 40 30 JHEBLN CCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)cc1 ZINC000020608946 521073270 /nfs/dbraw/zinc/07/32/70/521073270.db2.gz XKCDYORXQRWNFZ-APPAOHSRSA-N 0 2 455.536 3.852 40 30 JHEBLN COc1ccc(/C(C)=N/N=C2\NC(=O)C(CC(=O)Nc3ccc(Br)cc3)S2)cc1 ZINC000016136749 523361178 /nfs/dbraw/zinc/36/11/78/523361178.db2.gz VBCDHDNBLXTHCS-KZKMUKRCSA-N 0 2 475.368 3.798 40 30 JHEBLN COc1ccc(/C(C)=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(Br)cc3)S2)cc1 ZINC000016136749 523361189 /nfs/dbraw/zinc/36/11/89/523361189.db2.gz VBCDHDNBLXTHCS-KZKMUKRCSA-N 0 2 475.368 3.798 40 30 JHEBLN COc1ccc(NC(=O)CC2S/C(=N/c3ccc(I)cc3)N(C)C2=O)cc1 ZINC000102408002 536782597 /nfs/dbraw/zinc/78/25/97/536782597.db2.gz NUXADAARSWXDEN-UFIXSJTLSA-N 0 2 495.342 3.890 40 30 JHEBLN COc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(I)cc3)N(C)C2=O)cc1 ZINC000102408002 536782604 /nfs/dbraw/zinc/78/26/04/536782604.db2.gz NUXADAARSWXDEN-UFIXSJTLSA-N 0 2 495.342 3.890 40 30 JHEBLN C/C(=N\N=C1/NC(=O)C(CC(=O)Nc2ccc(F)cc2)S1)c1ccc(Br)s1 ZINC000020157573 555676240 /nfs/dbraw/zinc/67/62/40/555676240.db2.gz ILJHYWFJAAHUTB-IKDHMPEHSA-N 0 2 469.361 3.990 40 30 JHEBLN C/C(=N\N=C1/NC(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S1)c1ccc(Br)s1 ZINC000020157573 555676242 /nfs/dbraw/zinc/67/62/42/555676242.db2.gz ILJHYWFJAAHUTB-IKDHMPEHSA-N 0 2 469.361 3.990 40 30 JHEBLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)ccc1OCC#N ZINC000408758681 570036304 /nfs/dbraw/zinc/03/63/04/570036304.db2.gz PCNLKXZDOFFFPL-LFIBNONCSA-N 0 2 484.306 3.725 40 30 JHEBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCC#N ZINC000408774403 570039811 /nfs/dbraw/zinc/03/98/11/570039811.db2.gz VTRDGLMJUIGRCQ-RIYZIHGNSA-N 0 2 490.697 3.680 40 30 JHEBLN C#CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1OCC ZINC000408982387 570091168 /nfs/dbraw/zinc/09/11/68/570091168.db2.gz GRZAYCKAJJEYHJ-PDGQHHTCSA-N 0 2 452.894 3.980 40 30 JHEBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(Br)cc3Cl)C2=O)cc1 ZINC000408535768 570190193 /nfs/dbraw/zinc/19/01/93/570190193.db2.gz ORJIUEHOGVBCHL-ZDUSSCGKSA-N 0 2 450.676 3.713 40 30 JHEBLN COc1ccc(Br)cc1NC=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000408536530 570190448 /nfs/dbraw/zinc/19/04/48/570190448.db2.gz RTGXJGDAOZFOMY-CYBMUJFWSA-N 0 2 495.127 3.822 40 30 JHEBLN C=CCOc1ccc(Br)cc1[C@@H]1CN(C)[C@@]2(c3ccccc3NC2=O)[C@@H]1[N+](=O)[O-] ZINC000408567176 570204022 /nfs/dbraw/zinc/20/40/22/570204022.db2.gz QDWHDXQMNBGELQ-DLVCFXQMSA-N 0 2 458.312 3.536 40 30 JHEBLN C=CCOc1ccc(Br)cc1[C@@H]1CN(C)[C@@]2(c3ccccc3NC2=O)C1[N+](=O)[O-] ZINC000408567176 570204023 /nfs/dbraw/zinc/20/40/23/570204023.db2.gz QDWHDXQMNBGELQ-DLVCFXQMSA-N 0 2 458.312 3.536 40 30 JHEBLN C#CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Br ZINC000408569409 570204379 /nfs/dbraw/zinc/20/43/79/570204379.db2.gz WQALNHLZUWPFOL-SQMWVJLWSA-N 0 2 482.334 3.516 40 30 JHEBLN COC(=O)c1ccc(/N=C2/SC(CC(=O)Nc3ccc(Br)cc3)C(=O)N2C)cc1 ZINC000102406833 130127139 /nfs/dbraw/zinc/12/71/39/130127139.db2.gz LVNPVWYXLVRDEQ-MLVIZHJXSA-N 0 2 476.352 3.826 40 30 JHEBLN COC(=O)c1ccc(/N=C2/S[C@H](CC(=O)Nc3ccc(Br)cc3)C(=O)N2C)cc1 ZINC000102406833 130127141 /nfs/dbraw/zinc/12/71/41/130127141.db2.gz LVNPVWYXLVRDEQ-MLVIZHJXSA-N 0 2 476.352 3.826 40 30 JHEBLN COc1ccc(/C(C)=N/N=C2\NC(=O)C(CC(=O)Nc3ccc(Br)cc3)S2)cc1 ZINC000016136751 523360238 /nfs/dbraw/zinc/36/02/38/523360238.db2.gz VBCDHDNBLXTHCS-FQIOEHTJSA-N 0 2 475.368 3.798 40 30 JHEBLN COc1ccc(/C(C)=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(Br)cc3)S2)cc1 ZINC000016136751 523360256 /nfs/dbraw/zinc/36/02/56/523360256.db2.gz VBCDHDNBLXTHCS-FQIOEHTJSA-N 0 2 475.368 3.798 40 30 JHEBLN C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1OCC ZINC000014133058 555700559 /nfs/dbraw/zinc/70/05/59/555700559.db2.gz YKBQOQIYFWNHEK-LFIBNONCSA-N 0 2 483.318 3.835 40 30 JHEBLN COc1ccc(/N=C2/SC(CC(=O)Nc3ccc(I)cc3)C(=O)N2C)cc1 ZINC000096822747 569743291 /nfs/dbraw/zinc/74/32/91/569743291.db2.gz DYVJUJOZZVDERR-QKDOTCOFSA-N 0 2 495.342 3.890 40 30 JHEBLN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(Br)c1OCc1ccc(C#N)cc1 ZINC000039964429 569812668 /nfs/dbraw/zinc/81/26/68/569812668.db2.gz ZTXIFELEUXAYJX-SREVYHEPSA-N 0 2 499.277 3.776 40 30 JHEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OCC#N ZINC000408772337 570039129 /nfs/dbraw/zinc/03/91/29/570039129.db2.gz OGCRDMZMJAEFKK-LDADJPATSA-N 0 2 451.866 3.646 40 30 JHEBLN C#CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3CC)C2=O)cc1OC ZINC000408871266 570059815 /nfs/dbraw/zinc/05/98/15/570059815.db2.gz YMYLOUSWWVWELK-WJDWOHSUSA-N 0 2 483.318 3.699 40 30 JHEBLN C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC ZINC000409063885 570115581 /nfs/dbraw/zinc/11/55/81/570115581.db2.gz FCAMYIGPWUZLLQ-XDHOZWIPSA-N 0 2 450.878 3.756 40 30 JHEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OCC)c1OCC ZINC000409073635 570119147 /nfs/dbraw/zinc/11/91/47/570119147.db2.gz WPYVKHPNGWFYOU-XSFVSMFZSA-N 0 2 478.501 3.666 40 30 JHEBLN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1cccc(Cl)c1 ZINC000408534161 570189341 /nfs/dbraw/zinc/18/93/41/570189341.db2.gz LOJLGLZCFLAQOF-AWEZNQCLSA-N 0 2 467.650 3.546 40 30 JHEBLN CN1C[C@H](c2ccc(OCc3ccccc3C#N)cc2)[C@@H]([N+](=O)[O-])[C@]12c1ccccc1NC2=O ZINC000408564911 570202918 /nfs/dbraw/zinc/20/29/18/570202918.db2.gz GJZXVEPFBDIZHZ-QQSVUBKYSA-N 0 2 454.486 3.659 40 30 JHEBLN C#CCOc1ccc(Br)cc1[C@@H]1[C@@H]2CCCN2[C@@]2(C(=O)Nc3ccccc32)[C@H]1[N+](=O)[O-] ZINC000408567160 570204025 /nfs/dbraw/zinc/20/40/25/570204025.db2.gz QAOCNBWZHMYXKL-DEXHYYOUSA-N 0 2 482.334 3.516 40 30 JHEBLN C#CCOc1ccc(Br)cc1[C@H]1C([N+](=O)[O-])[C@]2(C(=O)Nc3ccccc32)N2CCC[C@@H]12 ZINC000408567160 570204026 /nfs/dbraw/zinc/20/40/26/570204026.db2.gz QAOCNBWZHMYXKL-DEXHYYOUSA-N 0 2 482.334 3.516 40 30 JHEBLN C#CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000015012451 518315457 /nfs/dbraw/zinc/31/54/57/518315457.db2.gz LDMHHSDVQJRQSR-DHDCSXOGSA-N 0 2 489.709 3.790 40 30 JHEBLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(NN=CC(=O)c3ccc(Br)cc3)cc21 ZINC000033352067 523347544 /nfs/dbraw/zinc/34/75/44/523347544.db2.gz GVNOMTTZIUATIN-AQHIEDMUSA-N 0 2 460.259 3.902 40 30 JHEBLN Fc1ccc(-c2ccc(C=N[N-]c3nc(Nc4ccccc4)nc(N4CCOCC4)[nH+]3)o2)c(F)c1 ZINC000408600832 569968820 /nfs/dbraw/zinc/96/88/20/569968820.db2.gz GLFPLIVZKRSCKH-JFLMPSFJSA-N 0 2 477.475 3.858 40 30 JHEBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(OCC#N)c(Br)c3)C2=O)cc1 ZINC000408782360 570042074 /nfs/dbraw/zinc/04/20/74/570042074.db2.gz HHHJHMKAAYQSGI-RIYZIHGNSA-N 0 2 474.698 3.980 40 30 JHEBLN C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1OCC ZINC000408805046 570047121 /nfs/dbraw/zinc/04/71/21/570047121.db2.gz CRCSSLPDEYEILK-GZTJUZNOSA-N 0 2 483.318 3.835 40 30 JHEBLN C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1OC ZINC000408819596 570051627 /nfs/dbraw/zinc/05/16/27/570051627.db2.gz ZOBLLEZMGVJAOT-GZTJUZNOSA-N 0 2 484.892 3.757 40 30 JHEBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c(Br)cc1OCC#N ZINC000408853760 570055971 /nfs/dbraw/zinc/05/59/71/570055971.db2.gz RHGZRHPTEOUEHE-CXUHLZMHSA-N 0 2 484.306 3.643 40 30 JHEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)ccc1OC ZINC000408855118 570056325 /nfs/dbraw/zinc/05/63/25/570056325.db2.gz CEYDODMBRGEPEP-XMHGGMMESA-N 0 2 450.491 3.888 40 30 JHEBLN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)c(Br)cc1OCC#N ZINC000408985271 570092138 /nfs/dbraw/zinc/09/21/38/570092138.db2.gz WDPYAGDPIMUUPA-BOPFTXTBSA-N 0 2 498.333 3.979 40 30 JHEBLN Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000409236172 570179753 /nfs/dbraw/zinc/17/97/53/570179753.db2.gz RQWMWSLOVBOUCN-YBFXNURJSA-N 0 2 471.542 3.968 40 30 JHEBLN Cc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)c(C)c1 ZINC000408536352 570190453 /nfs/dbraw/zinc/19/04/53/570190453.db2.gz RAPAORRQRPEVSN-HNNXBMFYSA-N 0 2 461.259 3.510 40 30 JHEBLN C=CCOc1c(Cl)cc([C@@H]2CN(C)[C@@]3(c4ccccc4NC3=O)[C@@H]2[N+](=O)[O-])cc1OCC ZINC000408564695 570202786 /nfs/dbraw/zinc/20/27/86/570202786.db2.gz DQMABABTLHKSCG-XFEAKLGESA-N 0 2 457.914 3.825 40 30 JHEBLN O=C(Nc1nnc(C(F)(F)C(F)(F)C(F)(F)F)s1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000059387009 195398578 /nfs/dbraw/zinc/39/85/78/195398578.db2.gz TZHUQHYUELBEDR-UHFFFAOYSA-N 0 2 463.247 3.896 40 30 JHEBLN CCCOc1ccc(NC(=O)CC2S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc1 ZINC000102406492 130127079 /nfs/dbraw/zinc/12/70/79/130127079.db2.gz ANXMGIRKENQPPF-ZSMQMEODSA-N 0 2 455.536 3.852 40 30 JHEBLN CCCOc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc1 ZINC000102406492 130127082 /nfs/dbraw/zinc/12/70/82/130127082.db2.gz ANXMGIRKENQPPF-ZSMQMEODSA-N 0 2 455.536 3.852 40 30 JHEBLN CCOc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2OC)c(O)c1 ZINC000012564423 556060411 /nfs/dbraw/zinc/06/04/11/556060411.db2.gz TYKDAVRBSCXDPQ-OEAKJJBVSA-N 0 2 486.506 3.955 40 30 JHEBLN C=CCSc1nnc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)s1 ZINC000223024791 569897070 /nfs/dbraw/zinc/89/70/70/569897070.db2.gz LVLOEBSICPLTGR-UHFFFAOYSA-N 0 2 456.640 3.575 40 30 JHEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCC(=O)OCC ZINC000408774678 570039891 /nfs/dbraw/zinc/03/98/91/570039891.db2.gz XQINNYZHDJMKMK-KGENOOAVSA-N 0 2 462.502 3.640 40 30 JHEBLN C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(OCc3ccccc3)cc2)C1=O ZINC000408800227 570045153 /nfs/dbraw/zinc/04/51/53/570045153.db2.gz NZRABZYDIALHQN-LFVJCYFKSA-N 0 2 482.492 3.953 40 30 JHEBLN N#Cc1c(N)nc2c(c1-c1cc(Br)cc(I)c1O)CCCC2 ZINC000408977810 570090370 /nfs/dbraw/zinc/09/03/70/570090370.db2.gz FSNXRHMBOVLZDC-UHFFFAOYSA-N 0 2 470.108 4.154 40 30 JHEBLN C#CCOc1cc(Br)c(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1OC ZINC000408982475 570091182 /nfs/dbraw/zinc/09/11/82/570091182.db2.gz HEXVJFIKWHHQRE-BOPFTXTBSA-N 0 2 483.318 3.699 40 30 JHEBLN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OCC(=O)OCC ZINC000408983627 570091440 /nfs/dbraw/zinc/09/14/40/570091440.db2.gz MXHQBFBOHVTPMF-UNOMPAQXSA-N 0 2 482.920 3.985 40 30 JHEBLN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1ccc(Cl)cc1 ZINC000408529296 570187108 /nfs/dbraw/zinc/18/71/08/570187108.db2.gz CPUCZSJXMXGLMV-AWEZNQCLSA-N 0 2 467.650 3.546 40 30 JHEBLN CCCOc1ccc(NC(=O)CC2S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc1 ZINC000102406495 130127164 /nfs/dbraw/zinc/12/71/64/130127164.db2.gz ANXMGIRKENQPPF-UOVSXWEZSA-N 0 2 455.536 3.852 40 30 JHEBLN CCCOc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc1 ZINC000102406495 130127167 /nfs/dbraw/zinc/12/71/67/130127167.db2.gz ANXMGIRKENQPPF-UOVSXWEZSA-N 0 2 455.536 3.852 40 30 JHEBLN C/C(=N\N=C1/NC(=O)C(CC(=O)Nc2ccc(F)cc2)S1)c1ccc(Br)s1 ZINC000020157571 555676273 /nfs/dbraw/zinc/67/62/73/555676273.db2.gz ILJHYWFJAAHUTB-IAAMAZNWSA-N 0 2 469.361 3.990 40 30 JHEBLN C/C(=N\N=C1/NC(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S1)c1ccc(Br)s1 ZINC000020157571 555676275 /nfs/dbraw/zinc/67/62/75/555676275.db2.gz ILJHYWFJAAHUTB-IAAMAZNWSA-N 0 2 469.361 3.990 40 30 JHEBLN CCOC(=O)c1ccc(/N=C2/SC(CC(=O)Nc3ccc(OC)cc3)C(=O)N2CC)cc1 ZINC000101663492 569802791 /nfs/dbraw/zinc/80/27/91/569802791.db2.gz QTOIMRVLPXJRQB-ZSMQMEODSA-N 0 2 455.536 3.852 40 30 JHEBLN CCOC(=O)c1ccc(/N=C2/S[C@H](CC(=O)Nc3ccc(OC)cc3)C(=O)N2CC)cc1 ZINC000101663492 569802793 /nfs/dbraw/zinc/80/27/93/569802793.db2.gz QTOIMRVLPXJRQB-ZSMQMEODSA-N 0 2 455.536 3.852 40 30 JHEBLN O=C(CC1S/C(=N/c2ccccc2)N(C[C@@H]2CCCO2)C1=O)Nc1cccc([N+](=O)[O-])c1 ZINC000102962254 569830195 /nfs/dbraw/zinc/83/01/95/569830195.db2.gz UQPPVOMERWAGII-MCNQUGEWSA-N 0 2 454.508 3.734 40 30 JHEBLN O=C(C[C@@H]1S/C(=N/c2ccccc2)N(C[C@@H]2CCCO2)C1=O)Nc1cccc([N+](=O)[O-])c1 ZINC000102962254 569830196 /nfs/dbraw/zinc/83/01/96/569830196.db2.gz UQPPVOMERWAGII-MCNQUGEWSA-N 0 2 454.508 3.734 40 30 JHEBLN O=C(CC1S/C(=N/c2ccccc2)N(C[C@@H]2CCCO2)C1=O)Nc1cccc([N+](=O)[O-])c1 ZINC000102962257 569830202 /nfs/dbraw/zinc/83/02/02/569830202.db2.gz UQPPVOMERWAGII-QBZXNNKQSA-N 0 2 454.508 3.734 40 30 JHEBLN O=C(C[C@H]1S/C(=N/c2ccccc2)N(C[C@@H]2CCCO2)C1=O)Nc1cccc([N+](=O)[O-])c1 ZINC000102962257 569830203 /nfs/dbraw/zinc/83/02/03/569830203.db2.gz UQPPVOMERWAGII-QBZXNNKQSA-N 0 2 454.508 3.734 40 30 JHEBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OCC#N ZINC000408782237 570041994 /nfs/dbraw/zinc/04/19/94/570041994.db2.gz GAEZKKBNHVGLPC-CXUHLZMHSA-N 0 2 484.306 3.643 40 30 JHEBLN C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1OCC ZINC000408803449 570046606 /nfs/dbraw/zinc/04/66/06/570046606.db2.gz PBCCEJNYDIFDKO-LDADJPATSA-N 0 2 496.903 3.594 40 30 JHEBLN C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O ZINC000408810185 570048846 /nfs/dbraw/zinc/04/88/46/570048846.db2.gz LQWQXDSTMNUKBJ-MHWRWJLKSA-N 0 2 472.251 3.589 40 30 JHEBLN C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OCC)cc2)C1=O ZINC000408816913 570050806 /nfs/dbraw/zinc/05/08/06/570050806.db2.gz SPCIIUCAEWTQTD-CJLVFECKSA-N 0 2 468.465 3.695 40 30 JHEBLN C=CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2cc(OC)c(Cl)cc2OC)C1=O ZINC000408835849 570053110 /nfs/dbraw/zinc/05/31/10/570053110.db2.gz YOKWUNCLUMKSEV-OQLLNIDSSA-N 0 2 472.881 3.597 40 30 JHEBLN C#CCOc1ccc(Br)cc1/C=C1/C(=O)NC(=O)N(c2ccc(OCCC)cc2)C1=O ZINC000408899801 570068078 /nfs/dbraw/zinc/06/80/78/570068078.db2.gz QKWBOLBRQIYOQY-RGEXLXHISA-N 0 2 483.318 3.916 40 30 JHEBLN C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OCC ZINC000409069192 570117607 /nfs/dbraw/zinc/11/76/07/570117607.db2.gz WNDOBCLDYHWKQK-RCCKNPSSSA-N 0 2 490.512 3.832 40 30 JHEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OC)c1OCCC ZINC000409075091 570119700 /nfs/dbraw/zinc/11/97/00/570119700.db2.gz UERHCKQGAYCIGK-XSFVSMFZSA-N 0 2 478.501 3.666 40 30 JHEBLN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccc(Br)c1 ZINC000408536651 570190456 /nfs/dbraw/zinc/19/04/56/570190456.db2.gz SJDRIWVYQWVNTB-CQSZACIVSA-N 0 2 465.101 3.813 40 30 JHEBLN CN1C[C@H](c2ccccc2OCc2ccccc2C#N)[C@H]([N+](=O)[O-])[C@]12c1ccccc1NC2=O ZINC000408565683 570203445 /nfs/dbraw/zinc/20/34/45/570203445.db2.gz LRXYKWKCNWDGOT-PSUQPPDWSA-N 0 2 454.486 3.659 40 30 JHEBLN CN1C[C@H](c2ccccc2OCc2ccccc2C#N)C([N+](=O)[O-])[C@]12c1ccccc1NC2=O ZINC000408565683 570203447 /nfs/dbraw/zinc/20/34/47/570203447.db2.gz LRXYKWKCNWDGOT-PSUQPPDWSA-N 0 2 454.486 3.659 40 30 JHEBLN C#CCOc1ccc(Br)cc1[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccccc32)[C@H]1[N+](=O)[O-] ZINC000408567162 570203999 /nfs/dbraw/zinc/20/39/99/570203999.db2.gz QAOCNBWZHMYXKL-SQMWVJLWSA-N 0 2 482.334 3.516 40 30 JHEBLN C#CCOc1ccc(Br)cc1[C@H]1C([N+](=O)[O-])[C@@]2(C(=O)Nc3ccccc32)N2CCC[C@@H]12 ZINC000408567162 570204000 /nfs/dbraw/zinc/20/40/00/570204000.db2.gz QAOCNBWZHMYXKL-SQMWVJLWSA-N 0 2 482.334 3.516 40 30 JHEBLN COc1ccc(CNC(=O)C[C@H]2S/C(=N\c3ccccc3)N(C[C@@H]3CCCO3)C2=O)cc1 ZINC000010474429 524054561 /nfs/dbraw/zinc/05/45/61/524054561.db2.gz ZSWGOLULJKFURR-UYVSLAHISA-N 0 2 453.564 3.512 40 30 JHEBLN COc1ccc(CNC(=O)CC2S/C(=N\c3ccccc3)N(C[C@@H]3CCCO3)C2=O)cc1 ZINC000010474429 524054563 /nfs/dbraw/zinc/05/45/63/524054563.db2.gz ZSWGOLULJKFURR-UYVSLAHISA-N 0 2 453.564 3.512 40 30 JHEBLN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(N)=O)C(=O)N2CCc2ccc(Cl)cc2)cc1 ZINC000020168731 555679568 /nfs/dbraw/zinc/67/95/68/555679568.db2.gz AWGPAUMKKLZBIC-FGGSVNHKSA-N 0 2 459.955 3.566 40 30 JHEBLN C=CCOc1c(Br)cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1Br ZINC000033778612 569634553 /nfs/dbraw/zinc/63/45/53/569634553.db2.gz WOXVUBGWKPXXFZ-ONEGZZNKSA-N 0 2 473.077 3.644 40 30 JHEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OCC)c1OCC(=O)OC ZINC000408777860 570040667 /nfs/dbraw/zinc/04/06/67/570040667.db2.gz KMEZCJFGYYBWEZ-XDHOZWIPSA-N 0 2 498.919 3.685 40 30 JHEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OCC(=O)OCC ZINC000408790484 570043814 /nfs/dbraw/zinc/04/38/14/570043814.db2.gz SEJSWIWQRYVPSO-XDHOZWIPSA-N 0 2 498.919 3.685 40 30 JHEBLN C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O ZINC000408805424 570047182 /nfs/dbraw/zinc/04/71/82/570047182.db2.gz JYVZFEZCKUHTOZ-MHWRWJLKSA-N 0 2 459.683 3.781 40 30 JHEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1Cl ZINC000408809533 570048612 /nfs/dbraw/zinc/04/86/12/570048612.db2.gz HKRZDNBEIAIYKM-XNTDXEJSSA-N 0 2 459.683 3.781 40 30 JHEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCC(=O)OCC ZINC000408850155 570055395 /nfs/dbraw/zinc/05/53/95/570055395.db2.gz HAQKTPCROHXYJI-KGENOOAVSA-N 0 2 462.502 3.640 40 30 JHEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(OCC)c1OCC ZINC000408951687 570084202 /nfs/dbraw/zinc/08/42/02/570084202.db2.gz MIIQIWZACSRMDR-WOJGMQOQSA-N 0 2 464.474 3.608 40 30 JHEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OCC)c1OCC ZINC000409065911 570116378 /nfs/dbraw/zinc/11/63/78/570116378.db2.gz KZHBANWINDARJR-XSFVSMFZSA-N 0 2 450.491 3.888 40 30 JHEBLN CN1C[C@H](c2ccccc2OCc2ccccc2C#N)[C@@H]([N+](=O)[O-])[C@@]12c1ccccc1NC2=O ZINC000408565680 570203450 /nfs/dbraw/zinc/20/34/50/570203450.db2.gz LRXYKWKCNWDGOT-OLLUBJOZSA-N 0 2 454.486 3.659 40 30 JHEBLN CN1C[C@H](c2ccccc2OCc2ccccc2C#N)C([N+](=O)[O-])[C@@]12c1ccccc1NC2=O ZINC000408565680 570203452 /nfs/dbraw/zinc/20/34/52/570203452.db2.gz LRXYKWKCNWDGOT-OLLUBJOZSA-N 0 2 454.486 3.659 40 30 JHEBLN C=CCOc1c(Cl)cc([C@@H]2[C@@H]3CCCN3[C@@]3(c4ccccc4NC3=O)[C@H]2[N+](=O)[O-])cc1OC ZINC000408566837 570203891 /nfs/dbraw/zinc/20/38/91/570203891.db2.gz PJINQQHFFGBCIO-FVSDWULHSA-N 0 2 469.925 3.968 40 30 JHEBLN C=CCOc1c(Cl)cc([C@H]2C([N+](=O)[O-])[C@]3(c4ccccc4NC3=O)N3CCC[C@@H]23)cc1OC ZINC000408566837 570203892 /nfs/dbraw/zinc/20/38/92/570203892.db2.gz PJINQQHFFGBCIO-FVSDWULHSA-N 0 2 469.925 3.968 40 30 JHEBLN O=C(CC1S/C(=N/c2ccc(F)c(Cl)c2)N(CCN2CCOCC2)C1=O)Nc1ccccc1 ZINC000102962273 130429943 /nfs/dbraw/zinc/42/99/43/130429943.db2.gz CKXYNXWBJXSRRE-LGADCTONSA-N 0 2 490.988 3.772 40 30 JHEBLN CCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)cc1 ZINC000020608945 521071325 /nfs/dbraw/zinc/07/13/25/521071325.db2.gz XKCDYORXQRWNFZ-VWOFGYOZSA-N 0 2 455.536 3.852 40 30 JHEBLN CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)cc1 ZINC000020608945 521071336 /nfs/dbraw/zinc/07/13/36/521071336.db2.gz XKCDYORXQRWNFZ-VWOFGYOZSA-N 0 2 455.536 3.852 40 30 JHEBLN Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2cccc(O)c2O)c(C)c1 ZINC000012564605 556060601 /nfs/dbraw/zinc/06/06/01/556060601.db2.gz MIYYAIPMMQDIOT-WSDLNYQXSA-N 0 2 456.480 3.870 40 30 JHEBLN COc1ccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000100918696 569775780 /nfs/dbraw/zinc/77/57/80/569775780.db2.gz DBALLUNYDSGESE-JXDROGBKSA-N 0 2 495.582 3.917 40 30 JHEBLN COc1ccccc1N=C1NC(=O)/C(=C/c2cc(Br)cc([N+](=O)[O-])c2O)S1 ZINC000408721020 570026717 /nfs/dbraw/zinc/02/67/17/570026717.db2.gz IFFPFBNRPQOJIJ-AUWJEWJLSA-N 0 2 450.270 3.963 40 30 JHEBLN C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1OCC ZINC000408801430 570045770 /nfs/dbraw/zinc/04/57/70/570045770.db2.gz SXSDRJYFXNROIV-LDADJPATSA-N 0 2 468.893 3.816 40 30 JHEBLN C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3C)C2=O)cc1OC ZINC000408805286 570047232 /nfs/dbraw/zinc/04/72/32/570047232.db2.gz FVIQZSOBVJBWIE-MHWRWJLKSA-N 0 2 483.318 3.753 40 30 JHEBLN C=CCOc1cc(OC)ccc1/C=C1/C(=O)NC(=O)N(c2ccc(Br)c(C)c2)C1=O ZINC000408900743 570068403 /nfs/dbraw/zinc/06/84/03/570068403.db2.gz UJRYEEZDNQYRCL-BOPFTXTBSA-N 0 2 471.307 3.997 40 30 JHEBLN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(Cl)c1OCC#N ZINC000408984605 570091895 /nfs/dbraw/zinc/09/18/95/570091895.db2.gz SEZIRNYMHMJFBA-AUWJEWJLSA-N 0 2 460.273 3.879 40 30 JHEBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC#N)c(Br)c3)C2=O)cc1Cl ZINC000408988745 570093214 /nfs/dbraw/zinc/09/32/14/570093214.db2.gz RJHUCLYLPSFVHY-ZSOIEALJSA-N 0 2 474.698 3.980 40 30 JHEBLN CCOC(=O)c1c2c(sc1NC=C1C(=O)NC(=O)N(c3ccc(C)cc3)C1=O)CCCC2 ZINC000408535005 570189766 /nfs/dbraw/zinc/18/97/66/570189766.db2.gz NFKQICULJTWPEH-INIZCTEOSA-N 0 2 453.520 3.714 40 30 JHEBLN COc1ccc(Br)cc1NC=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000408535964 570190223 /nfs/dbraw/zinc/19/02/23/570190223.db2.gz PHELAZPNGRHHQD-ZDUSSCGKSA-N 0 2 450.676 3.713 40 30 JHEBLN