smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C(=O)CSc2nc3[n-]ncc3c(=O)n2-c2ccccc2)c(C)n1-c1ccccc1F ZINC000001104226 194025126 /nfs/dbraw/zinc/02/51/26/194025126.db2.gz QFDXTJWINOPIJX-UHFFFAOYSA-N -1 3 473.533 4.630 50 10 JJCAHM Cc1cc(C(=O)CSc2nc3n[n-]cc3c(=O)n2-c2ccccc2)c(C)n1-c1ccccc1F ZINC000001104226 194025129 /nfs/dbraw/zinc/02/51/29/194025129.db2.gz QFDXTJWINOPIJX-UHFFFAOYSA-N -1 3 473.533 4.630 50 10 JJCAHM COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OCc1ccc(Br)cc1 ZINC000001137932 194043051 /nfs/dbraw/zinc/04/30/51/194043051.db2.gz HNAPGQZLOJHJMN-MFOYZWKCSA-N -1 3 495.782 4.797 50 10 JJCAHM CC(C)(C)OC(=O)N1CCN([C@H](c2ccc(Br)s2)c2ccccc2[O-])CC1 ZINC000016123896 518810648 /nfs/dbraw/zinc/81/06/48/518810648.db2.gz BEACPFZMAYGLRW-SFHVURJKSA-N -1 3 453.402 4.858 50 10 JJCAHM CCN1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)cc(Br)c2[O-])N3)C1 ZINC000022635733 521724750 /nfs/dbraw/zinc/72/47/50/521724750.db2.gz ADLWOZVSIPBXAO-OAHLLOKOSA-N -1 3 487.217 4.786 50 10 JJCAHM COc1cc(Br)cc(CN(C)[C@@H](c2nnnn2-c2ccccc2C)c2ccccc2)c1[O-] ZINC000016677755 522027865 /nfs/dbraw/zinc/02/78/65/522027865.db2.gz XNTGEAGDPOCNMQ-JOCHJYFZSA-N -1 3 494.393 4.669 50 10 JJCAHM O=C(CN1CCN(Cc2c3c(ccc2[O-])oc2c3CCCC2)CC1)Nc1ccccc1C(F)(F)F ZINC000022788749 526772881 /nfs/dbraw/zinc/77/28/81/526772881.db2.gz NWJWNRVRPHFTFX-UHFFFAOYSA-N -1 3 487.522 4.792 50 10 JJCAHM O=C1N[C@@H](c2cc(Br)ccc2[O-])Nc2sc3c(c21)CCN(Cc1ccccc1)C3 ZINC000002493005 554227293 /nfs/dbraw/zinc/22/72/93/554227293.db2.gz MMJKHLUROWMUTD-HXUWFJFHSA-N -1 3 470.392 4.629 50 10 JJCAHM O=C1/C(=C/c2ccc([O-])c(I)c2)SC(=S)N1CCCc1ccccc1 ZINC000002812593 554360800 /nfs/dbraw/zinc/36/08/00/554360800.db2.gz IPEZVSBIJXWIHO-ATVHPVEESA-N -1 3 481.380 4.831 50 10 JJCAHM Cc1ccccc1N1OC2=C([O-])N(c3ccccc3Cl)C(=O)[C@@H]2[C@@H]1c1ccc(N(C)C)cc1 ZINC000011691741 555800572 /nfs/dbraw/zinc/80/05/72/555800572.db2.gz LMCZNLCTHQTFPL-TZRRMPRUSA-N -1 3 461.949 4.766 50 10 JJCAHM CN(C)c1ccc([C@H](C[N-]S(=O)(=O)c2ccc(Cl)s2)N2CCc3ccccc3C2)cc1 ZINC000016914838 556179496 /nfs/dbraw/zinc/17/94/96/556179496.db2.gz UJAWAZKCNXGBLL-NRFANRHFSA-N -1 3 476.067 4.545 50 10 JJCAHM COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C([O-])=C3ON2c2ccccc2)c1O ZINC000018167970 556297707 /nfs/dbraw/zinc/29/77/07/556297707.db2.gz SWQASVHFACEOHY-VWPQPMDRSA-N -1 3 485.323 4.759 50 10 JJCAHM C[C@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CCN1Cc1cc(Cl)ccc1[O-] ZINC000034708008 569650209 /nfs/dbraw/zinc/65/02/09/569650209.db2.gz PEAATFJRLQCOMI-INIZCTEOSA-N -1 3 474.952 4.607 50 10 JJCAHM CCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2C)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000095393422 569722971 /nfs/dbraw/zinc/72/29/71/569722971.db2.gz JLZYOXVPSOBRAM-ZNZIZOMTSA-N -1 3 471.557 4.511 50 10 JJCAHM CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccc(Cl)cc2)cc1 ZINC000101155938 569784950 /nfs/dbraw/zinc/78/49/50/569784950.db2.gz HTWFYLIVGNAONG-ZRBLBEILSA-N -1 3 465.912 4.596 50 10 JJCAHM COc1ccc(N2CCN(CCOc3ccc(-c4n[nH]c(C)c4-c4ccccc4)c([O-])c3)CC2)cc1 ZINC000039354651 569809368 /nfs/dbraw/zinc/80/93/68/569809368.db2.gz OQFUXSXFOGVSAC-UHFFFAOYSA-N -1 3 484.600 4.967 50 10 JJCAHM Cc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1cc(Br)ccc1O ZINC000102741667 569819106 /nfs/dbraw/zinc/81/91/06/569819106.db2.gz HSDWLWOJDSTNLY-BHIFYINESA-N -1 3 479.330 4.514 50 10 JJCAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(Cl)cc1)ON(c1ccccc1)[C@H]2c1cc(Br)ccc1O ZINC000102755873 569821392 /nfs/dbraw/zinc/82/13/92/569821392.db2.gz KBNJRCDQXSCABO-PCCBWWKXSA-N -1 3 499.748 4.859 50 10 JJCAHM O=C1[C@@H]2C(=C([O-])N1c1ccccc1Cl)ON(c1ccccc1)[C@H]2c1cc(Br)ccc1O ZINC000136432097 569864600 /nfs/dbraw/zinc/86/46/00/569864600.db2.gz TUTOBFTYNPYTLB-PCCBWWKXSA-N -1 3 499.748 4.859 50 10 JJCAHM O=C1[C@@H]2C(=C([O-])N1c1ccccc1Cl)ON(c1ccccc1)[C@@H]2c1cc(Br)ccc1O ZINC000138070509 569865661 /nfs/dbraw/zinc/86/56/61/569865661.db2.gz TUTOBFTYNPYTLB-PWRODBHTSA-N -1 3 499.748 4.859 50 10 JJCAHM Cc1ccccc1N1OC2=C([O-])N(c3ccccc3Cl)C(=O)[C@@H]2[C@H]1c1ccc(N(C)C)cc1 ZINC000238901349 570047754 /nfs/dbraw/zinc/04/77/54/570047754.db2.gz LMCZNLCTHQTFPL-SMIHKQSGSA-N -1 3 461.949 4.766 50 10 JJCAHM CCCCN1C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@H](c3cc(Br)ccc3[O-])N2C1=O ZINC000004012851 194369516 /nfs/dbraw/zinc/36/95/16/194369516.db2.gz AGBRUVDNPLVZRT-NQIIRXRSSA-N -1 3 468.351 4.714 50 10 JJCAHM CN(Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1)Cc1ccccc1[O-] ZINC000059322748 195397479 /nfs/dbraw/zinc/39/74/79/195397479.db2.gz TVGLJYCAIBFLML-UHFFFAOYSA-N -1 3 451.983 4.946 50 10 JJCAHM CC(C)(C)OC(=O)N1CCN([C@@H](c2ccc(Br)s2)c2ccccc2[O-])CC1 ZINC000016123893 518810825 /nfs/dbraw/zinc/81/08/25/518810825.db2.gz BEACPFZMAYGLRW-GOSISDBHSA-N -1 3 453.402 4.858 50 10 JJCAHM CCOC(=O)c1c(C)oc2c1c([C@H](c1ccncc1)N1CCN(C)CC1)c([O-])c1ccccc21 ZINC000022810518 521402282 /nfs/dbraw/zinc/40/22/82/521402282.db2.gz HELOJCCLWWZENT-DEOSSOPVSA-N -1 3 459.546 4.509 50 10 JJCAHM CCOC(=O)c1c(C)oc2c1c([C@@H](c1ccccn1)N1CCN(C)CC1)c([O-])c1ccccc21 ZINC000022461331 521402487 /nfs/dbraw/zinc/40/24/87/521402487.db2.gz IZVXKEPDLYIIJT-XMMPIXPASA-N -1 3 459.546 4.509 50 10 JJCAHM CCOC(=O)c1c(C)oc2c1c([C@H](c1ccccn1)N1CCN(C)CC1)c([O-])c1ccccc21 ZINC000022461337 521402894 /nfs/dbraw/zinc/40/28/94/521402894.db2.gz IZVXKEPDLYIIJT-DEOSSOPVSA-N -1 3 459.546 4.509 50 10 JJCAHM COC(=O)c1c(C)sc(C(c2sc(C)c(C(=O)OC)c2O)c2ccc(OC)c(OC)c2)c1[O-] ZINC000012372130 521756997 /nfs/dbraw/zinc/75/69/97/521756997.db2.gz LJMASYGRXBWCSK-UHFFFAOYSA-N -1 3 492.571 4.608 50 10 JJCAHM O=C(COc1ccccc1)N[C@@H](c1ccc([N+](=O)[O-])cc1)c1cc(Cl)c2cccnc2c1[O-] ZINC000001169900 553922110 /nfs/dbraw/zinc/92/21/10/553922110.db2.gz QIYPSJBTWQBWJK-QFIPXVFZSA-N -1 3 463.877 4.787 50 10 JJCAHM O=C1N[C@H](c2cc(Br)ccc2[O-])Nc2sc3c(c21)CCN(Cc1ccccc1)C3 ZINC000002493008 554227264 /nfs/dbraw/zinc/22/72/64/554227264.db2.gz MMJKHLUROWMUTD-FQEVSTJZSA-N -1 3 470.392 4.629 50 10 JJCAHM O=C([O-])CCCNc1cc(N2CCN(C3CCCCC3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000002494292 554227865 /nfs/dbraw/zinc/22/78/65/554227865.db2.gz IQRNRLGHLRNYJH-UHFFFAOYSA-N -1 3 488.588 4.771 50 10 JJCAHM CCOC(=O)c1oc2c(ccc([O-])c2CN2CCCC[C@@H]2C)c(=O)c1-c1ccc(OC)c(OC)c1 ZINC000006492476 554546377 /nfs/dbraw/zinc/54/63/77/554546377.db2.gz XVOXEKUSJDKXBC-INIZCTEOSA-N -1 3 481.545 4.734 50 10 biogenic JJCAHM O=C1/C(=C\c2ccc([O-])c(I)c2)SC(=S)N1c1ccccc1F ZINC000009233846 555006857 /nfs/dbraw/zinc/00/68/57/555006857.db2.gz QPUSVNLMWIOXND-RIYZIHGNSA-N -1 3 457.289 4.542 50 10 JJCAHM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1-c1ccncc1 ZINC000009311564 555088012 /nfs/dbraw/zinc/08/80/12/555088012.db2.gz KZSCJUNMYZPGMW-LFIBNONCSA-N -1 3 471.369 4.627 50 10 JJCAHM CC(=O)N1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3cc(Cl)ccc3[O-])=NN12 ZINC000010214117 555647413 /nfs/dbraw/zinc/64/74/13/555647413.db2.gz YLDUVZYDZXLNIL-IBGZPJMESA-N -1 3 490.785 4.690 50 10 JJCAHM Cc1ccccc1-c1c2c(c3n1-c1ccccc1N[C@H]3c1cc(Cl)ccc1[O-])n(C)c(=O)n(C)c2=O ZINC000015834361 556019708 /nfs/dbraw/zinc/01/97/08/556019708.db2.gz QSFJUUVTZNALHV-QHCPKHFHSA-N -1 3 498.970 4.877 50 10 JJCAHM Cc1cc(I)cc([C@H]2Nc3sc4c(c3C(=O)N2)CC[C@H](C)C4)c1[O-] ZINC000015947792 556086182 /nfs/dbraw/zinc/08/61/82/556086182.db2.gz FKIJYTAQWCFXFX-ZKANADHPSA-N -1 3 454.333 4.920 50 10 JJCAHM CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Br)C([O-])=C3ON2c2ccccc2)cc1 ZINC000018178455 556298689 /nfs/dbraw/zinc/29/86/89/556298689.db2.gz GOPYGJAUHOZQFQ-ZLNRFVROSA-N -1 3 492.373 4.566 50 10 JJCAHM Cc1oc2ccc([O-])c(CN3CCN(Cc4ccccc4)CC3)c2c1C(=O)NCc1ccccc1 ZINC000019794046 556373511 /nfs/dbraw/zinc/37/35/11/556373511.db2.gz OVGLKHRPXHCRMD-UHFFFAOYSA-N -1 3 469.585 4.695 50 10 JJCAHM CCOC(=O)/C=C(\C)N1N=C(c2ccc(OC)cc2)C[C@@H]1c1cc(Br)ccc1[O-] ZINC000080325211 569707730 /nfs/dbraw/zinc/70/77/30/569707730.db2.gz AZNYBBYHTYYUBB-RDPWEWGOSA-N -1 3 459.340 4.781 50 10 JJCAHM CCCOc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccc(N(C)C)cc1 ZINC000101509419 569801233 /nfs/dbraw/zinc/80/12/33/569801233.db2.gz RMIKWGWBLWYHJM-UODIDJSMSA-N -1 3 471.557 4.593 50 10 JJCAHM CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Br)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102722703 569817320 /nfs/dbraw/zinc/81/73/20/569817320.db2.gz GOPYGJAUHOZQFQ-DNVJHFABSA-N -1 3 492.373 4.566 50 10 JJCAHM Cc1c(Cl)cccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccc(N(C)C)cc1 ZINC000102721849 569817360 /nfs/dbraw/zinc/81/73/60/569817360.db2.gz PWQXOIODGMEKMN-RBZQAINGSA-N -1 3 461.949 4.766 50 10 JJCAHM Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000137952781 569865591 /nfs/dbraw/zinc/86/55/91/569865591.db2.gz MJQICELWPUGOSS-KMDXXIMOSA-N -1 3 461.949 4.766 50 10 JJCAHM COc1ccc(C(=O)c2coc3ccc([O-])c(CN4CCN(c5ccccc5)CC4)c23)cc1OC ZINC000218097209 569882754 /nfs/dbraw/zinc/88/27/54/569882754.db2.gz HGISGIWXIGOGEH-UHFFFAOYSA-N -1 3 472.541 4.709 50 10 JJCAHM Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cc(Br)ccc2O)cc1 ZINC000229881596 570041800 /nfs/dbraw/zinc/04/18/00/570041800.db2.gz MCTZZBJYGKWRPP-BHDDXSALSA-N -1 3 479.330 4.514 50 10 JJCAHM CCCOc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccc(N(C)C)cc1 ZINC000238924260 570047933 /nfs/dbraw/zinc/04/79/33/570047933.db2.gz RMIKWGWBLWYHJM-TWJOJJKGSA-N -1 3 471.557 4.593 50 10 JJCAHM COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(=C([O-])c2ccccc2Cl)[C@@]12C(=O)Nc1ccccc12 ZINC000245309366 570062981 /nfs/dbraw/zinc/06/29/81/570062981.db2.gz CIQOCJARJXPGFH-OSSDZZHWSA-N -1 3 498.966 4.911 50 10 JJCAHM O=C([N-]N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S)c1ccccc1Cl ZINC000001091711 194021960 /nfs/dbraw/zinc/02/19/60/194021960.db2.gz CWEQDSOUANMRPJ-ZROIWOOFSA-N -1 3 453.770 4.649 50 10 JJCAHM CCOc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(Br)c1OCc1ccccc1F ZINC000001126271 194036180 /nfs/dbraw/zinc/03/61/80/194036180.db2.gz IDKSQHHQGXCSIT-VCHYOVAHSA-N -1 3 493.354 4.672 50 10 JJCAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2Cl)S1 ZINC000001137882 194043081 /nfs/dbraw/zinc/04/30/81/194043081.db2.gz XOROQPDFHNVWDG-MFOYZWKCSA-N -1 3 465.756 4.788 50 10 JJCAHM CCOc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(Br)c1OCc1cccc(F)c1 ZINC000016225653 520635812 /nfs/dbraw/zinc/63/58/12/520635812.db2.gz OSPVJJFVWGYGKL-ZDLGFXPLSA-N -1 3 493.354 4.672 50 10 JJCAHM COC(=O)c1c(C)sc(C(c2sc(C)c(C(=O)OC)c2O)c2cc(OC)ccc2OC)c1[O-] ZINC000012372129 521756862 /nfs/dbraw/zinc/75/68/62/521756862.db2.gz WKXYWUABNFDMGL-UHFFFAOYSA-N -1 3 492.571 4.608 50 10 JJCAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)cc1 ZINC000001232930 553936394 /nfs/dbraw/zinc/93/63/94/553936394.db2.gz JLWJESDLKUGISW-UHFFFAOYSA-N -1 3 450.969 4.558 50 10 JJCAHM COc1cccc(OC)c1C(=O)NC(=S)[N-]c1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000002849271 554377737 /nfs/dbraw/zinc/37/77/37/554377737.db2.gz VLTNWGKYMODLMZ-UHFFFAOYSA-N -1 3 454.935 4.715 50 10 JJCAHM O=C1C2ON(c3ccccc3)[C@H](c3cc(Cl)cc(Cl)c3[O-])[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000013787919 555619698 /nfs/dbraw/zinc/61/96/98/555619698.db2.gz GOSURHXZEBZUIP-SFHLNBCPSA-N -1 3 473.287 4.889 50 10 JJCAHM CCOc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)ccc1OCc1ccc(Br)cc1 ZINC000013894342 555641896 /nfs/dbraw/zinc/64/18/96/555641896.db2.gz XIWFBVOQYPXJQP-ODLFYWEKSA-N -1 3 475.364 4.533 50 10 JJCAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cc(Cl)ccc2OCc2ccc(Br)cc2)S1 ZINC000013940695 555651532 /nfs/dbraw/zinc/65/15/32/555651532.db2.gz WHDPHMBKZJZJDU-MFOYZWKCSA-N -1 3 465.756 4.788 50 10 JJCAHM Cc1ccccc1-c1c2c(c3n1-c1ccccc1N[C@@H]3c1cc(Cl)ccc1[O-])n(C)c(=O)n(C)c2=O ZINC000015834363 556019702 /nfs/dbraw/zinc/01/97/02/556019702.db2.gz QSFJUUVTZNALHV-HSZRJFAPSA-N -1 3 498.970 4.877 50 10 JJCAHM C[C@@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CCN1Cc1cc(Cl)ccc1[O-] ZINC000034708007 569650075 /nfs/dbraw/zinc/65/00/75/569650075.db2.gz PEAATFJRLQCOMI-MRXNPFEDSA-N -1 3 474.952 4.607 50 10 JJCAHM Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cc(Br)ccc2O)cc1 ZINC000101074970 569781626 /nfs/dbraw/zinc/78/16/26/569781626.db2.gz MCTZZBJYGKWRPP-FDFHNCONSA-N -1 3 479.330 4.514 50 10 JJCAHM Cc1c(Cl)cccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccc(N(C)C)cc1 ZINC000137588982 569865096 /nfs/dbraw/zinc/86/50/96/569865096.db2.gz PWQXOIODGMEKMN-KMDXXIMOSA-N -1 3 461.949 4.766 50 10 JJCAHM CCOC(=O)c1ccc(-c2ccc(C=C3SC(=S)N(N=C([O-])NC4CCCCC4)C3=O)o2)cc1 ZINC000207093173 569874764 /nfs/dbraw/zinc/87/47/64/569874764.db2.gz UWBNVGVYHRPJQS-ZHZULCJRSA-N -1 3 499.614 4.871 50 10 JJCAHM CCOC(=O)c1ccc(-c2ccc(C=C3SC(=S)N([N-]C(=O)NC4CCCCC4)C3=O)o2)cc1 ZINC000207093173 569874765 /nfs/dbraw/zinc/87/47/65/569874765.db2.gz UWBNVGVYHRPJQS-ZHZULCJRSA-N -1 3 499.614 4.871 50 10 JJCAHM Cc1cccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cc(Br)ccc2O)c1 ZINC000230028816 570043803 /nfs/dbraw/zinc/04/38/03/570043803.db2.gz IRMJANOKFATPBX-BHDDXSALSA-N -1 3 479.330 4.514 50 10 JJCAHM COc1ccc(CN2C(=O)/C(=C/c3cc(Br)c([O-])c(OC)c3)SC2=S)cc1 ZINC000001157740 194053154 /nfs/dbraw/zinc/05/31/54/194053154.db2.gz HCVQVQWKSKJUSO-SXGWCWSVSA-N -1 3 466.378 4.573 50 10 JJCAHM O=C(COc1ccc(Cl)cc1Cl)[N-]N1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S ZINC000001235727 194077805 /nfs/dbraw/zinc/07/78/05/194077805.db2.gz XPJMWYPSRSMRCE-VIZOYTHASA-N -1 3 473.790 4.958 50 10 JJCAHM Cc1c(/C=C2\SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)c2ccccc2n1C ZINC000009908159 195019217 /nfs/dbraw/zinc/01/92/17/195019217.db2.gz NUUIQAIXCFDARM-ODLFYWEKSA-N -1 3 455.992 4.995 50 10 JJCAHM COc1ccc(N2CCN([C@@H](C(=O)[O-])c3c[nH]c4ccc(OCc5ccccc5)cc43)CC2)cc1 ZINC000020726690 195207847 /nfs/dbraw/zinc/20/78/47/195207847.db2.gz WTSBFCLLCLLTLM-HHHXNRCGSA-N -1 3 471.557 4.703 50 10 JJCAHM COc1cc(/C=C2\SC(=S)N(C3CCCCC3)C2=O)cc(I)c1[O-] ZINC000012469307 521973164 /nfs/dbraw/zinc/97/31/64/521973164.db2.gz QJBQJZKXMPHXSZ-ZROIWOOFSA-N -1 3 475.373 4.539 50 10 JJCAHM CCN(Cc1ccccc1)c1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc1 ZINC000001105685 553908814 /nfs/dbraw/zinc/90/88/14/553908814.db2.gz SUSDHPZZPZIMDQ-UMFSSWHCSA-N -1 3 497.517 4.817 50 10 JJCAHM COc1cccc2cc(-c3cc(=O)oc4c3ccc([O-])c4CN(C)Cc3ccccc3)c(=O)oc21 ZINC000002127678 554058861 /nfs/dbraw/zinc/05/88/61/554058861.db2.gz OJQZLSUBLSTPND-UHFFFAOYSA-N -1 3 469.493 4.913 50 10 biogenic JJCAHM CC(=C\c1ccccc1)/C=C1\SC(=S)N([N-]C(=O)c2ccccc2Br)C1=O ZINC000008763549 554663936 /nfs/dbraw/zinc/66/39/36/554663936.db2.gz DPFGWOIPAPQRCF-YMGXUNRSSA-N -1 3 459.390 4.942 50 10 JJCAHM Cc1cccc(N2C(=O)/C(=C\c3ccc([O-])c(I)c3)SC2=S)c1 ZINC000009233848 555006806 /nfs/dbraw/zinc/00/68/06/555006806.db2.gz AUFCLBDTMCABGH-OQLLNIDSSA-N -1 3 453.326 4.711 50 10 JJCAHM C[C@]12C(=O)N(c3ccc(Br)cc3)C([O-])=C1ON(c1ccccc1)[C@H]2c1ccccc1O ZINC000009594551 555410673 /nfs/dbraw/zinc/41/06/73/555410673.db2.gz FWLYOJOWJGWTGG-YZUZCNPQSA-N -1 3 479.330 4.596 50 10 JJCAHM COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000009762124 555487147 /nfs/dbraw/zinc/48/71/47/555487147.db2.gz HQQKYJRIBKVWNK-LSCVHKIXSA-N -1 3 451.331 4.687 50 10 JJCAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCc3ccccc3Cl)c(Br)c2)S1 ZINC000009762138 555487188 /nfs/dbraw/zinc/48/71/88/555487188.db2.gz FIHYQYABUDOKRM-MFOYZWKCSA-N -1 3 465.756 4.788 50 10 JJCAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2)S1 ZINC000013894062 555641790 /nfs/dbraw/zinc/64/17/90/555641790.db2.gz CASPRWQRDBHTRV-MFOYZWKCSA-N -1 3 465.756 4.788 50 10 JJCAHM CCOC(=O)N1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccccc3[O-])=NN12 ZINC000010214008 555647477 /nfs/dbraw/zinc/64/74/77/555647477.db2.gz PKDVRSUNFDPDLJ-LJQANCHMSA-N -1 3 486.366 4.647 50 10 JJCAHM CN(C)c1ccc([C@@H](C[N-]S(=O)(=O)c2ccc(Cl)s2)N2CCc3ccccc32)cc1 ZINC000015780713 555999289 /nfs/dbraw/zinc/99/92/89/555999289.db2.gz QRLMCCHGXRGTCD-HXUWFJFHSA-N -1 3 462.040 4.550 50 10 JJCAHM O=C(NCc1ccccc1)c1cc2ccccc2c(CN2CCN(c3ccccc3F)CC2)c1[O-] ZINC000025747328 556231861 /nfs/dbraw/zinc/23/18/61/556231861.db2.gz OTROHVQDAWBHND-UHFFFAOYSA-N -1 3 469.560 4.937 50 10 JJCAHM CCOC(=O)/C=C(\C)N1N=C(c2ccc(OC)cc2)C[C@H]1c1cc(Br)ccc1[O-] ZINC000080325207 569707742 /nfs/dbraw/zinc/70/77/42/569707742.db2.gz AZNYBBYHTYYUBB-IXDOJHRFSA-N -1 3 459.340 4.781 50 10 JJCAHM O=C(NCc1ccccc1)c1cc2ccccc2c(CN2CCN(c3ccc(F)cc3)CC2)c1[O-] ZINC000095350620 569722536 /nfs/dbraw/zinc/72/25/36/569722536.db2.gz UMGVVXIIQMVYGT-UHFFFAOYSA-N -1 3 469.560 4.937 50 10 JJCAHM Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000102170797 569810736 /nfs/dbraw/zinc/81/07/36/569810736.db2.gz MJQICELWPUGOSS-RBZQAINGSA-N -1 3 461.949 4.766 50 10 JJCAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(Cl)c(Cl)c1)ON(c1ccccc1)[C@@H]2c1ccccc1O ZINC000102693058 569815915 /nfs/dbraw/zinc/81/59/15/569815915.db2.gz JXQVHMLNHIEVKH-PWRODBHTSA-N -1 3 455.297 4.750 50 10 JJCAHM CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000102708148 569816905 /nfs/dbraw/zinc/81/69/05/569816905.db2.gz MAUORQKITLUXHE-KKUQBAQOSA-N -1 3 471.557 4.593 50 10 JJCAHM CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccc(Cl)cc2)cc1 ZINC000102754775 569821090 /nfs/dbraw/zinc/82/10/90/569821090.db2.gz HTWFYLIVGNAONG-DNVJHFABSA-N -1 3 465.912 4.596 50 10 JJCAHM CCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2C)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000136430955 569864649 /nfs/dbraw/zinc/86/46/49/569864649.db2.gz JLZYOXVPSOBRAM-KKUQBAQOSA-N -1 3 471.557 4.511 50 10 JJCAHM CCCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2O)cc1 ZINC000229967799 570042833 /nfs/dbraw/zinc/04/28/33/570042833.db2.gz ALABFLUHXVUNGN-ISJGIBHGSA-N -1 3 458.514 4.622 50 10 JJCAHM Cc1ccccc1N1OC2=C([O-])N(c3ccccc3Cl)C(=O)[C@H]2[C@@H]1c1ccc(N(C)C)cc1 ZINC000238901348 570047758 /nfs/dbraw/zinc/04/77/58/570047758.db2.gz LMCZNLCTHQTFPL-HJOGWXRNSA-N -1 3 461.949 4.766 50 10 JJCAHM COC(=O)CN1[C@H](c2ccccc2[O-])Nc2ccc(Br)cc2[C@H]1c1ccccc1 ZINC000239432841 570052133 /nfs/dbraw/zinc/05/21/33/570052133.db2.gz WPFWCSCBLRIAOG-DHIUTWEWSA-N -1 3 453.336 4.843 50 10 JJCAHM COc1cc(Br)c(Br)c(/C=C2\SC(c3ccccc3)=NC2=O)c1[O-] ZINC000000997885 194000267 /nfs/dbraw/zinc/00/02/67/194000267.db2.gz YBEGTIQWWOMMRS-QPEQYQDCSA-N -1 3 469.154 4.987 50 10 JJCAHM CCOC(=O)c1oc2c(ccc([O-])c2CN2CCCC[C@@H]2C)c(=O)c1-c1ccccc1OC ZINC000003653082 194350606 /nfs/dbraw/zinc/35/06/06/194350606.db2.gz AHAMJFDXCYCFOQ-INIZCTEOSA-N -1 3 451.519 4.725 50 10 biogenic JJCAHM COc1ccc(N2CCN([C@H](C(=O)[O-])c3c[nH]c4cc(OCc5ccccc5)ccc43)CC2)cc1 ZINC000020745011 195214780 /nfs/dbraw/zinc/21/47/80/195214780.db2.gz XIDNVBCZOSCQHK-MHZLTWQESA-N -1 3 471.557 4.703 50 10 JJCAHM COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(=C([O-])c2ccccc2Cl)[C@]12C(=O)Nc1ccccc12 ZINC000043726956 525511647 /nfs/dbraw/zinc/51/16/47/525511647.db2.gz CIQOCJARJXPGFH-QPPCPWFDSA-N -1 3 498.966 4.911 50 10 JJCAHM O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1cc(Cl)ccc1[O-] ZINC000001218255 553933942 /nfs/dbraw/zinc/93/39/42/553933942.db2.gz CYSGAQMNVSRJPO-CHHVJCJISA-N -1 3 483.796 4.648 50 10 JJCAHM CCCCN1C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3cc(Br)ccc3[O-])N2C1=O ZINC000002461587 554223255 /nfs/dbraw/zinc/22/32/55/554223255.db2.gz AGBRUVDNPLVZRT-GHTZIAJQSA-N -1 3 468.351 4.714 50 10 JJCAHM COc1cc(/C=C2/SC(=S)N(c3ccccc3C)C2=O)cc(I)c1[O-] ZINC000009233128 555005703 /nfs/dbraw/zinc/00/57/03/555005703.db2.gz BSELLKGHXKAATE-OQLLNIDSSA-N -1 3 483.352 4.720 50 10 JJCAHM CC(=O)N1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3cc(Cl)ccc3[O-])=NN12 ZINC000010214118 555647510 /nfs/dbraw/zinc/64/75/10/555647510.db2.gz YLDUVZYDZXLNIL-LJQANCHMSA-N -1 3 490.785 4.690 50 10 JJCAHM COC(=O)c1c(C)oc2cc(Br)c3oc(=O)c(-c4nc5ccccc5[n-]4)cc3c21 ZINC000011867645 555845241 /nfs/dbraw/zinc/84/52/41/555845241.db2.gz WBTYIDDZPXHVCV-UHFFFAOYSA-N -1 3 453.248 4.940 50 10 JJCAHM C[C@@H](c1nc(=O)c2c(-c3cccs3)csc2[n-]1)N(C)Cc1ccc(N2CCOCC2)cc1 ZINC000012536491 556009595 /nfs/dbraw/zinc/00/95/95/556009595.db2.gz GRFQVGQMJITLMT-INIZCTEOSA-N -1 3 466.632 4.743 50 10 JJCAHM CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cc(Cl)ccc3[O-])C2=O)cc1 ZINC000016851982 556170351 /nfs/dbraw/zinc/17/03/51/556170351.db2.gz ALXLCWLDIAZQMY-WQRHYEAKSA-N -1 3 462.980 4.674 50 10 JJCAHM CCOC(=O)N1CCC2(CC1)N=C(c1ccc(OC)cc1)C[C@@H](c1cc(Cl)ccc1[O-])N2 ZINC000032955248 556569555 /nfs/dbraw/zinc/56/95/55/556569555.db2.gz SBPJGIAWFUOCJH-NRFANRHFSA-N -1 3 457.958 4.527 50 10 JJCAHM COC(=O)CN1[C@H](c2ccccc2)c2cc(Br)ccc2N[C@@H]1c1ccccc1[O-] ZINC000049581284 563203055 /nfs/dbraw/zinc/20/30/55/563203055.db2.gz WPFWCSCBLRIAOG-PKTZIBPZSA-N -1 3 453.336 4.843 50 10 JJCAHM CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000102708155 569816865 /nfs/dbraw/zinc/81/68/65/569816865.db2.gz MAUORQKITLUXHE-UODIDJSMSA-N -1 3 471.557 4.593 50 10 JJCAHM CCOc1cc(Br)cc([C@H]2Nc3ccccc3-c3nnc(SC)nc3O2)c1[O-] ZINC000001009462 194002585 /nfs/dbraw/zinc/00/25/85/194002585.db2.gz OFWYNJFWLTVXMC-KRWDZBQOSA-N -1 3 461.341 4.630 50 10 JJCAHM CCOC(=O)c1oc2c(ccc([O-])c2CN2CCC[C@@H](C)C2)c(=O)c1-c1ccc(OC)cc1 ZINC000003653074 194350617 /nfs/dbraw/zinc/35/06/17/194350617.db2.gz QQTWWOQRDDRKSV-MRXNPFEDSA-N -1 3 451.519 4.583 50 10 biogenic JJCAHM CCOc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(Br)c1OCc1ccccc1 ZINC000009299726 520635628 /nfs/dbraw/zinc/63/56/28/520635628.db2.gz XZYAKFXTEBYSDC-WQRHYEAKSA-N -1 3 475.364 4.533 50 10 JJCAHM COc1cccc2c1O[C@@H](c1cc(OC)c(OC)c(OC)c1)N1N=C(c3ccccc3[O-])C[C@H]21 ZINC000036059967 524246043 /nfs/dbraw/zinc/24/60/43/524246043.db2.gz WYEGKJHZVZZVNK-BCHFMIIMSA-N -1 3 462.502 4.669 50 10 JJCAHM O=C1N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)S/C1=C\c1ccccc1[O-] ZINC000012467419 527044366 /nfs/dbraw/zinc/04/43/66/527044366.db2.gz UYXUJJCMKRKXPU-CLCOLTQESA-N -1 3 455.583 4.770 50 10 JJCAHM O=C1[C@H]2C(=C([O-])N1c1ccccc1Cl)ON(c1ccccc1)[C@H]2c1cc(Br)ccc1O ZINC000006142123 527110911 /nfs/dbraw/zinc/11/09/11/527110911.db2.gz TUTOBFTYNPYTLB-QHAWAJNXSA-N -1 3 499.748 4.859 50 10 JJCAHM O=C1[C@H]2C(=C([O-])N1c1ccc(Cl)c(Cl)c1)ON(c1ccccc1)[C@H]2c1ccccc1O ZINC000009019653 554866991 /nfs/dbraw/zinc/86/69/91/554866991.db2.gz JXQVHMLNHIEVKH-QHAWAJNXSA-N -1 3 455.297 4.750 50 10 JJCAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCc3ccc(Br)cc3)c(Cl)c2)S1 ZINC000009425537 555190328 /nfs/dbraw/zinc/19/03/28/555190328.db2.gz WRLDHTQXGIWOFZ-MFOYZWKCSA-N -1 3 465.756 4.788 50 10 JJCAHM CCOC(=O)N1CCC2(CC1)N=C(c1ccc(OC)cc1)C[C@H](c1cc(Cl)ccc1[O-])N2 ZINC000032955246 556569577 /nfs/dbraw/zinc/56/95/77/556569577.db2.gz SBPJGIAWFUOCJH-OAQYLSRUSA-N -1 3 457.958 4.527 50 10 JJCAHM CCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2C)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000100709876 569767472 /nfs/dbraw/zinc/76/74/72/569767472.db2.gz JLZYOXVPSOBRAM-TWJOJJKGSA-N -1 3 471.557 4.511 50 10 JJCAHM COc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3cc(Cl)cc(Cl)c3[O-])[C@H]2C1=O ZINC000102761219 569822032 /nfs/dbraw/zinc/82/20/32/569822032.db2.gz YRJJLAGRSUMRBJ-RZUBCFFCSA-N -1 3 485.323 4.759 50 10 JJCAHM COc1ccc(C(=O)c2coc3ccc([O-])c(CN4CCO[C@H](c5ccccc5)C4)c23)cc1OC ZINC000218567564 569883450 /nfs/dbraw/zinc/88/34/50/569883450.db2.gz XIXHWCFMWDMIOE-SANMLTNESA-N -1 3 473.525 4.960 50 10 JJCAHM Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000229968829 570042788 /nfs/dbraw/zinc/04/27/88/570042788.db2.gz MJQICELWPUGOSS-TZRRMPRUSA-N -1 3 461.949 4.766 50 10 JJCAHM CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H](c2ccccc2)c2c([O-])ccc3ccccc32)c1 ZINC000009590607 194788268 /nfs/dbraw/zinc/78/82/68/194788268.db2.gz PTBCCUHESNSSKO-VWLOTQADSA-N -1 3 495.000 4.969 50 10 JJCAHM O=C(CN1CCN(Cc2cc(Cl)c3ccccc3c2[O-])CC1)Nc1ccccc1C(F)(F)F ZINC000022791567 526773221 /nfs/dbraw/zinc/77/32/21/526773221.db2.gz WTWJOXYFWDZIKF-UHFFFAOYSA-N -1 3 477.914 4.974 50 10 JJCAHM O=C(COc1ccccc1)N[C@H](c1ccc([N+](=O)[O-])cc1)c1cc(Cl)c2cccnc2c1[O-] ZINC000001169901 553922122 /nfs/dbraw/zinc/92/21/22/553922122.db2.gz QIYPSJBTWQBWJK-JOCHJYFZSA-N -1 3 463.877 4.787 50 10 JJCAHM Cc1ccc(S(=O)(=O)[N-]c2cc(C)c(O)c(Sc3nnc4c5ccccc5[nH]c4n3)c2)cc1 ZINC000001896472 554001691 /nfs/dbraw/zinc/00/16/91/554001691.db2.gz YLMITAAPQSPPEU-UHFFFAOYSA-N -1 3 477.571 4.781 50 10 JJCAHM CCOc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc(I)c1[O-] ZINC000009233870 555007164 /nfs/dbraw/zinc/00/71/64/555007164.db2.gz XKMLVNBBHSLHJJ-MHWRWJLKSA-N -1 3 497.379 4.797 50 10 JJCAHM COc1ccc2c(c1)C=C[C@H]1N2[C@H](C(C)=O)C(=C([O-])c2ccccc2Cl)[C@]12C(=O)Nc1ccccc12 ZINC000009281925 555051648 /nfs/dbraw/zinc/05/16/48/555051648.db2.gz CIQOCJARJXPGFH-GFQWBHFJSA-N -1 3 498.966 4.911 50 10 JJCAHM O=C(CCCN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S)Nc1ccccc1[O-] ZINC000022171178 555882245 /nfs/dbraw/zinc/88/22/45/555882245.db2.gz PWMXEJYXIUQWEX-SFQUDFHCSA-N -1 3 477.405 4.775 50 10 JJCAHM C[C@H](c1nc(=O)c2c(-c3cccs3)csc2[n-]1)N(C)Cc1ccc(N2CCOCC2)cc1 ZINC000012536490 556009604 /nfs/dbraw/zinc/00/96/04/556009604.db2.gz GRFQVGQMJITLMT-MRXNPFEDSA-N -1 3 466.632 4.743 50 10 JJCAHM Cc1ccc(-c2c3c(c4n2-c2ccccc2N[C@H]4c2cc(Cl)ccc2[O-])n(C)c(=O)n(C)c3=O)cc1 ZINC000015834168 556019112 /nfs/dbraw/zinc/01/91/12/556019112.db2.gz OIYSNTNYWPGDIM-QHCPKHFHSA-N -1 3 498.970 4.877 50 10 JJCAHM CN(C)c1ccc([C@@H](C[N-]S(=O)(=O)c2ccc(Cl)s2)N2CCc3ccccc3C2)cc1 ZINC000016914833 556179525 /nfs/dbraw/zinc/17/95/25/556179525.db2.gz UJAWAZKCNXGBLL-OAQYLSRUSA-N -1 3 476.067 4.545 50 10 JJCAHM CCOC(=O)c1ccc(N2N=C(C(F)(F)F)/C(=C/c3cc(Cl)c([O-])c(OC)c3)C2=O)cc1 ZINC000027570080 556297840 /nfs/dbraw/zinc/29/78/40/556297840.db2.gz JBNWSSBKZRGULN-ZSOIEALJSA-N -1 3 468.815 4.579 50 10 JJCAHM COc1cccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3ccccc3[O-])=NN2C(C)=O)c1 ZINC000089930431 569720453 /nfs/dbraw/zinc/72/04/53/569720453.db2.gz ODOBBXQGCJVJLU-RUZDIDTESA-N -1 3 452.514 4.951 50 10 JJCAHM CCCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2O)cc1 ZINC000102731760 569818068 /nfs/dbraw/zinc/81/80/68/569818068.db2.gz ALABFLUHXVUNGN-CCDWMCETSA-N -1 3 458.514 4.622 50 10 JJCAHM CCCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2O)cc1 ZINC000102731762 569818155 /nfs/dbraw/zinc/81/81/55/569818155.db2.gz ALABFLUHXVUNGN-DSNGMDLFSA-N -1 3 458.514 4.622 50 10 JJCAHM COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C([O-])=C3ON2c2ccccc2)c1O ZINC000102740222 569819191 /nfs/dbraw/zinc/81/91/91/569819191.db2.gz SWQASVHFACEOHY-KCZVDYSFSA-N -1 3 485.323 4.759 50 10 JJCAHM COc1cccc2c1O[C@@H](c1cc(OC)c(OC)c(OC)c1)N1N=C(c3ccccc3[O-])C[C@@H]21 ZINC000169681528 569870717 /nfs/dbraw/zinc/87/07/17/569870717.db2.gz WYEGKJHZVZZVNK-SIBVEZHUSA-N -1 3 462.502 4.669 50 10 JJCAHM CCCCCN1C(=O)/C(=C2\SC(=S)N([N-]C(=O)c3ccccc3Cl)C2=O)c2ccccc21 ZINC000001808710 194144408 /nfs/dbraw/zinc/14/44/08/194144408.db2.gz JAEWZALLCLECMW-HNENSFHCSA-N -1 3 486.018 4.793 50 10 JJCAHM CCOC(=O)c1oc2c(ccc([O-])c2CN2CCCC[C@H]2C)c(=O)c1-c1ccccc1OC ZINC000003653080 194350522 /nfs/dbraw/zinc/35/05/22/194350522.db2.gz AHAMJFDXCYCFOQ-MRXNPFEDSA-N -1 3 451.519 4.725 50 10 biogenic JJCAHM COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3ccccc3[O-])C2=O)cc1 ZINC000003864862 194365332 /nfs/dbraw/zinc/36/53/32/194365332.db2.gz OZDJISKZJCGJKX-HKWRFOASSA-N -1 3 456.589 4.801 50 10 JJCAHM CCCCN1C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H](c3cc(Br)ccc3[O-])N2C1=O ZINC000004012850 194369566 /nfs/dbraw/zinc/36/95/66/194369566.db2.gz AGBRUVDNPLVZRT-RXVVDRJESA-N -1 3 468.351 4.714 50 10 JJCAHM O=S1(=O)CC[C@H](N(Cc2cccs2)Cc2c([O-])ccc3cc(Br)ccc32)C1 ZINC000012869231 195162798 /nfs/dbraw/zinc/16/27/98/195162798.db2.gz ANVNWXBPHBPWIS-INIZCTEOSA-N -1 3 466.422 4.559 50 10 JJCAHM COc1cc(Br)c(Br)c(/C=C2/SC(c3ccccc3)=NC2=O)c1[O-] ZINC000033290988 522022593 /nfs/dbraw/zinc/02/25/93/522022593.db2.gz YBEGTIQWWOMMRS-NTUHNPAUSA-N -1 3 469.154 4.987 50 10 JJCAHM O=C(CN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S)Nc1cc(Cl)ccc1[O-] ZINC000001218254 553933909 /nfs/dbraw/zinc/93/39/09/553933909.db2.gz CYSGAQMNVSRJPO-VIZOYTHASA-N -1 3 483.796 4.648 50 10 JJCAHM COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3ccccc3[O-])=NN2C(C)=O)cc1 ZINC000008867309 554761109 /nfs/dbraw/zinc/76/11/09/554761109.db2.gz RBTOEGPKRYDGQZ-RUZDIDTESA-N -1 3 452.514 4.951 50 10 JJCAHM COc1cc(/C=C2/SC(=S)N(c3ccc(N(C)C)cc3)C2=O)cc(Br)c1[O-] ZINC000009232407 555004616 /nfs/dbraw/zinc/00/46/16/555004616.db2.gz SJZBRXRBAMRIHM-MHWRWJLKSA-N -1 3 465.394 4.635 50 10 JJCAHM COc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OCc1ccc(Br)cc1 ZINC000019877813 555524627 /nfs/dbraw/zinc/52/46/27/555524627.db2.gz HNAPGQZLOJHJMN-RQZCQDPDSA-N -1 3 495.782 4.797 50 10 JJCAHM C[C@]12C(=O)N(c3ccc(Br)cc3)C([O-])=C1ON(c1ccccc1)[C@@H]2c1ccccc1O ZINC000020069336 555626298 /nfs/dbraw/zinc/62/62/98/555626298.db2.gz FWLYOJOWJGWTGG-ZFGGDYGUSA-N -1 3 479.330 4.596 50 10 JJCAHM CCOc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc(Br)c1[O-] ZINC000013915142 555646991 /nfs/dbraw/zinc/64/69/91/555646991.db2.gz KOUSXAPYOCCVLL-MHWRWJLKSA-N -1 3 450.379 4.955 50 10 JJCAHM CCOC(=O)N1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccccc3[O-])=NN12 ZINC000010214000 555647551 /nfs/dbraw/zinc/64/75/51/555647551.db2.gz PKDVRSUNFDPDLJ-IBGZPJMESA-N -1 3 486.366 4.647 50 10 JJCAHM CCOC(=O)N1CCC2(CC1)Oc1c(OCC)cccc1[C@H]1CC(c3cc(Cl)ccc3[O-])=NN12 ZINC000010214552 555648177 /nfs/dbraw/zinc/64/81/77/555648177.db2.gz UFWDCACNUPBILK-HXUWFJFHSA-N -1 3 485.968 4.936 50 10 JJCAHM O=C(NC1CCCC1)c1cc2cc(C3(O)CCN(Cc4cc(Cl)ccc4[O-])CC3)ccc2o1 ZINC000011963649 555870275 /nfs/dbraw/zinc/87/02/75/555870275.db2.gz NOSNHHIYVNIMES-UHFFFAOYSA-N -1 3 468.981 4.948 50 10 JJCAHM Cc1cc(I)cc([C@@H]2Nc3sc4c(c3C(=O)N2)CC[C@H](C)C4)c1[O-] ZINC000015947788 556086096 /nfs/dbraw/zinc/08/60/96/556086096.db2.gz FKIJYTAQWCFXFX-PWJLMRLQSA-N -1 3 454.333 4.920 50 10 JJCAHM COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C([O-])=C3ON2c2ccccc2)c1O ZINC000101099681 569782594 /nfs/dbraw/zinc/78/25/94/569782594.db2.gz SWQASVHFACEOHY-SJBKTWHCSA-N -1 3 485.323 4.759 50 10 JJCAHM CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000230071409 570044335 /nfs/dbraw/zinc/04/43/35/570044335.db2.gz MAUORQKITLUXHE-JIMJEQGWSA-N -1 3 471.557 4.593 50 10 JJCAHM CCOc1cc(Br)cc([C@@H]2Nc3ccccc3-c3nnc(SC)nc3O2)c1[O-] ZINC000001009463 194002635 /nfs/dbraw/zinc/00/26/35/194002635.db2.gz OFWYNJFWLTVXMC-QGZVFWFLSA-N -1 3 461.341 4.630 50 10 JJCAHM O=S(=O)([N-]c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1ccc2ccccc2c1 ZINC000012605778 195051500 /nfs/dbraw/zinc/05/15/00/195051500.db2.gz TZRPJAYGWONDTJ-UHFFFAOYSA-N -1 3 456.520 4.581 50 10 JJCAHM COc1cc(Br)cc(CN(C)[C@H](c2nnnn2-c2ccccc2C)c2ccccc2)c1[O-] ZINC000016677754 522027521 /nfs/dbraw/zinc/02/75/21/522027521.db2.gz XNTGEAGDPOCNMQ-QFIPXVFZSA-N -1 3 494.393 4.669 50 10 JJCAHM CCOC(=O)c1ccc(N2N=C(C(F)(F)F)/C(=C/c3cc(Cl)c([O-])c(OCC)c3)C2=O)cc1 ZINC000000683625 553754957 /nfs/dbraw/zinc/75/49/57/553754957.db2.gz SFDLBOHVLJVWEZ-DHDCSXOGSA-N -1 3 482.842 4.970 50 10 JJCAHM CCOC(=O)c1oc2c(ccc([O-])c2CN2CCCC[C@H]2C)c(=O)c1-c1ccc(OC)cc1 ZINC000008817578 554700688 /nfs/dbraw/zinc/70/06/88/554700688.db2.gz ZYFMAVKIDAQEPE-MRXNPFEDSA-N -1 3 451.519 4.725 50 10 biogenic JJCAHM COc1ccc(N2CCN(CCOc3ccc(-c4n[nH]cc4-c4ccccc4)c([O-])c3)CC2)cc1 ZINC000024985739 556169636 /nfs/dbraw/zinc/16/96/36/556169636.db2.gz DBKGXGGHUWHRIX-UHFFFAOYSA-N -1 3 470.573 4.659 50 10 JJCAHM COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3ccccc3[O-])=NN2C(C)=O)cc1 ZINC000008734933 569601914 /nfs/dbraw/zinc/60/19/14/569601914.db2.gz RBTOEGPKRYDGQZ-VWLOTQADSA-N -1 3 452.514 4.951 50 10 JJCAHM CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Br)C([O-])=C3ON2c2ccccc2)cc1 ZINC000101026340 569779994 /nfs/dbraw/zinc/77/99/94/569779994.db2.gz GOPYGJAUHOZQFQ-ZRBLBEILSA-N -1 3 492.373 4.566 50 10 JJCAHM Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cc(Br)ccc2O)cc1 ZINC000101074973 569781532 /nfs/dbraw/zinc/78/15/32/569781532.db2.gz MCTZZBJYGKWRPP-BHIFYINESA-N -1 3 479.330 4.514 50 10 JJCAHM Cc1c(Cl)cccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccc(N(C)C)cc1 ZINC000102721852 569817290 /nfs/dbraw/zinc/81/72/90/569817290.db2.gz PWQXOIODGMEKMN-WXFUMESZSA-N -1 3 461.949 4.766 50 10 JJCAHM O=C1C2ON(c3ccccc3)[C@@H](c3cc(Cl)cc(Cl)c3[O-])[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000102759810 569821734 /nfs/dbraw/zinc/82/17/34/569821734.db2.gz GOSURHXZEBZUIP-IRFCIJBXSA-N -1 3 473.287 4.889 50 10 JJCAHM Cc1ccccc1N1OC2=C([O-])N(c3ccccc3Cl)C(=O)[C@@H]2[C@@H]1c1ccc(N(C)C)cc1 ZINC000169616071 569868255 /nfs/dbraw/zinc/86/82/55/569868255.db2.gz LMCZNLCTHQTFPL-SGNDLWITSA-N -1 3 461.949 4.766 50 10 JJCAHM CCN1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)cc(Br)c2[O-])N3)C1 ZINC000022635727 521724713 /nfs/dbraw/zinc/72/47/13/521724713.db2.gz ADLWOZVSIPBXAO-HNNXBMFYSA-N -1 3 487.217 4.786 50 10 JJCAHM Cn1c2c(c(-c3ccccc3)n3c2[C@H](c2cc(Cl)ccc2[O-])Nc2ccccc2-3)c(=O)n(C)c1=O ZINC000008587509 554601654 /nfs/dbraw/zinc/60/16/54/554601654.db2.gz FDTWZLPGMILFEG-QFIPXVFZSA-N -1 3 484.943 4.569 50 10 JJCAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cc(Br)ccc2OCc2cccc(Cl)c2)S1 ZINC000009553877 555350315 /nfs/dbraw/zinc/35/03/15/555350315.db2.gz RCFLAVSPXPPICD-MFOYZWKCSA-N -1 3 465.756 4.788 50 10 JJCAHM O=C(COc1ccc(Cl)cc1Cl)[N-]N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S ZINC000013576715 555515841 /nfs/dbraw/zinc/51/58/41/555515841.db2.gz XPJMWYPSRSMRCE-CHHVJCJISA-N -1 3 473.790 4.958 50 10 JJCAHM CCOC(=O)N1CCC2(CC1)Oc1c(OC)cccc1[C@H]1CC(c3cc(Cl)ccc3[O-])=NN12 ZINC000010214543 555648074 /nfs/dbraw/zinc/64/80/74/555648074.db2.gz ADGSPUGJTQNXLC-LJQANCHMSA-N -1 3 471.941 4.546 50 10 JJCAHM CCOC(=O)N1CCC2(CC1)Oc1c(OCC)cccc1[C@@H]1CC(c3cc(Cl)ccc3[O-])=NN12 ZINC000010214555 555648121 /nfs/dbraw/zinc/64/81/21/555648121.db2.gz UFWDCACNUPBILK-FQEVSTJZSA-N -1 3 485.968 4.936 50 10 JJCAHM CCOC(=O)N1CCC2(CC1)Oc1c(OC)cccc1[C@@H]1CC(c3cc(Cl)ccc3[O-])=NN12 ZINC000010214542 555648234 /nfs/dbraw/zinc/64/82/34/555648234.db2.gz ADGSPUGJTQNXLC-IBGZPJMESA-N -1 3 471.941 4.546 50 10 JJCAHM CCN(Cc1ccccc1)c1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc1 ZINC000011859250 555838534 /nfs/dbraw/zinc/83/85/34/555838534.db2.gz SUSDHPZZPZIMDQ-FXSPECFOSA-N -1 3 497.517 4.817 50 10 JJCAHM O=C(NN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S)c1ccccc1[O-] ZINC000011914609 555865189 /nfs/dbraw/zinc/86/51/89/555865189.db2.gz DPADXHSCORVESV-JCMHNJIXSA-N -1 3 498.589 4.791 50 10 JJCAHM Cc1cc(I)cc([C@@H]2Nc3sc4c(c3C(=O)N2)CC[C@@H](C)C4)c1[O-] ZINC000015947786 556086115 /nfs/dbraw/zinc/08/61/15/556086115.db2.gz FKIJYTAQWCFXFX-BCTVWOGZSA-N -1 3 454.333 4.920 50 10 JJCAHM CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccc(Cl)cc2)cc1 ZINC000018069376 556283547 /nfs/dbraw/zinc/28/35/47/556283547.db2.gz HTWFYLIVGNAONG-ZLNRFVROSA-N -1 3 465.912 4.596 50 10 JJCAHM CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Br)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102722697 569817317 /nfs/dbraw/zinc/81/73/17/569817317.db2.gz GOPYGJAUHOZQFQ-YTFSRNRJSA-N -1 3 492.373 4.566 50 10 JJCAHM CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccc(Cl)cc2)cc1 ZINC000102754773 569821002 /nfs/dbraw/zinc/82/10/02/569821002.db2.gz HTWFYLIVGNAONG-YTFSRNRJSA-N -1 3 465.912 4.596 50 10 JJCAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(Cl)cc1)ON(c1ccccc1)[C@@H]2c1cc(Br)ccc1O ZINC000136638724 569864738 /nfs/dbraw/zinc/86/47/38/569864738.db2.gz KBNJRCDQXSCABO-PWRODBHTSA-N -1 3 499.748 4.859 50 10 JJCAHM Cc1c(Cl)cccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccc(N(C)C)cc1 ZINC000229977012 570043031 /nfs/dbraw/zinc/04/30/31/570043031.db2.gz PWQXOIODGMEKMN-TZRRMPRUSA-N -1 3 461.949 4.766 50 10 JJCAHM COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(=C([O-])c2ccccc2Cl)[C@]12C(=O)Nc1ccccc12 ZINC000245309370 570063028 /nfs/dbraw/zinc/06/30/28/570063028.db2.gz CIQOCJARJXPGFH-YIPGRGJBSA-N -1 3 498.966 4.911 50 10 JJCAHM Cc1cccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cc(Br)ccc2O)c1 ZINC000245310388 570063203 /nfs/dbraw/zinc/06/32/03/570063203.db2.gz IRMJANOKFATPBX-YPAWHYETSA-N -1 3 479.330 4.514 50 10 JJCAHM O=C(CCCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1ccccc1[O-] ZINC000001218539 194073346 /nfs/dbraw/zinc/07/33/46/194073346.db2.gz PWMXEJYXIUQWEX-ATVHPVEESA-N -1 3 477.405 4.775 50 10 JJCAHM COc1ccc(N2CCN([C@@H](C(=O)[O-])c3c[nH]c4cc(OCc5ccccc5)ccc43)CC2)cc1 ZINC000020745010 195214805 /nfs/dbraw/zinc/21/48/05/195214805.db2.gz XIDNVBCZOSCQHK-HHHXNRCGSA-N -1 3 471.557 4.703 50 10 JJCAHM CCOc1cc(/C=C2/C(=O)N(c3ccc(C)c(C)c3)N=C2C)cc(I)c1[O-] ZINC000016688267 520620421 /nfs/dbraw/zinc/62/04/21/520620421.db2.gz DGEODXYQPQEHPB-RQZCQDPDSA-N -1 3 476.314 4.818 50 10 JJCAHM CCOC(=O)c1c(C)oc2c1c([C@H](c1cccnc1)N1CCN(C)CC1)c([O-])c1ccccc21 ZINC000022456847 521402321 /nfs/dbraw/zinc/40/23/21/521402321.db2.gz PXSRGZWFGBSBAF-DEOSSOPVSA-N -1 3 459.546 4.509 50 10 JJCAHM O=[N+]([O-])c1cc2c(cc1[C@H](Nc1ccccn1)c1cc(Cl)c3cccnc3c1[O-])OCO2 ZINC000004450530 527341432 /nfs/dbraw/zinc/34/14/32/527341432.db2.gz KLNFBRDDVBWRFP-FQEVSTJZSA-N -1 3 450.838 4.827 50 10 JJCAHM CCCCN1C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@@H](c3cc(Br)ccc3[O-])N2C1=O ZINC000002461585 554223298 /nfs/dbraw/zinc/22/32/98/554223298.db2.gz AGBRUVDNPLVZRT-WIYYLYMNSA-N -1 3 468.351 4.714 50 10 JJCAHM COc1ccc(N2CCN(C(=O)c3oc4ccccc4c3[N-]C(=O)c3c(F)cccc3F)CC2)cc1 ZINC000009228434 555002621 /nfs/dbraw/zinc/00/26/21/555002621.db2.gz SUGURZLTXFGQBM-UHFFFAOYSA-N -1 3 491.494 4.934 50 10 JJCAHM O=C1/C(=C\c2ccc([O-])c(I)c2)SC(=S)N1c1cccc(F)c1 ZINC000009233851 555007113 /nfs/dbraw/zinc/00/71/13/555007113.db2.gz DZDYUXSRIJHSHB-VGOFMYFVSA-N -1 3 457.289 4.542 50 10 JJCAHM COc1ccc(N2CCN(c3ncnc4sc(C(=O)[N-]c5c(F)cccc5F)c(C)c43)CC2)cc1 ZINC000009434200 555205064 /nfs/dbraw/zinc/20/50/64/555205064.db2.gz AJZNEAINTVUIHJ-UHFFFAOYSA-N -1 3 495.555 4.865 50 10 JJCAHM O=C1[C@H]2C(=C([O-])N1c1ccc(Cl)c(Cl)c1)ON(c1ccccc1)[C@@H]2c1ccccc1O ZINC000013564215 555498995 /nfs/dbraw/zinc/49/89/95/555498995.db2.gz JXQVHMLNHIEVKH-NJDAHSKKSA-N -1 3 455.297 4.750 50 10 JJCAHM COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OCc1ccccc1Cl ZINC000013893168 555641112 /nfs/dbraw/zinc/64/11/12/555641112.db2.gz ANRVSYHPXPEGPI-MFOYZWKCSA-N -1 3 451.331 4.687 50 10 JJCAHM COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000013943594 555654740 /nfs/dbraw/zinc/65/47/40/555654740.db2.gz UIWDYZPTKGTDEL-MFOYZWKCSA-N -1 3 451.331 4.687 50 10 JJCAHM CN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000022008554 555861317 /nfs/dbraw/zinc/86/13/17/555861317.db2.gz UUHQMTCSQLHGHJ-UHFFFAOYSA-N -1 3 481.593 4.889 50 10 JJCAHM COC(=O)CN1[C@H](c2ccccc2[O-])Nc2ccc(Br)cc2[C@@H]1c1ccccc1 ZINC000012311472 555949984 /nfs/dbraw/zinc/94/99/84/555949984.db2.gz WPFWCSCBLRIAOG-XZOQPEGZSA-N -1 3 453.336 4.843 50 10 JJCAHM Cc1ccc(-c2c3c(c4n2-c2ccccc2N[C@@H]4c2cc(Cl)ccc2[O-])n(C)c(=O)n(C)c3=O)cc1 ZINC000015834171 556019094 /nfs/dbraw/zinc/01/90/94/556019094.db2.gz OIYSNTNYWPGDIM-HSZRJFAPSA-N -1 3 498.970 4.877 50 10 JJCAHM O=C1[C@@H]2C(=C([O-])N1c1ccccc1)ON(c1ccc(Cl)cc1)[C@@H]2c1cc(Br)ccc1O ZINC000137880193 569865457 /nfs/dbraw/zinc/86/54/57/569865457.db2.gz FMXXKQPNYONAHS-PWRODBHTSA-N -1 3 499.748 4.859 50 10 JJCAHM CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000245326841 570064979 /nfs/dbraw/zinc/06/49/79/570064979.db2.gz MAUORQKITLUXHE-TWJOJJKGSA-N -1 3 471.557 4.593 50 10 JJCAHM CCOC(=O)c1oc2c(ccc([O-])c2CN2CCC[C@H](C)C2)c(=O)c1-c1ccc(OC)cc1 ZINC000003653077 194350494 /nfs/dbraw/zinc/35/04/94/194350494.db2.gz QQTWWOQRDDRKSV-INIZCTEOSA-N -1 3 451.519 4.583 50 10 biogenic JJCAHM CCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2C)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000006142487 521039349 /nfs/dbraw/zinc/03/93/49/521039349.db2.gz JLZYOXVPSOBRAM-CYXNTTPDSA-N -1 3 471.557 4.511 50 10 JJCAHM C[C@@H]1CN(C(=O)c2cc3cc(C4(O)CCN(Cc5cc(Cl)ccc5[O-])CC4)ccc3o2)C[C@H](C)O1 ZINC000014996443 524856828 /nfs/dbraw/zinc/85/68/28/524856828.db2.gz AOISLNMLWBSCIA-HDICACEKSA-N -1 3 499.007 4.525 50 10 JJCAHM O=C(CCCN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S)Nc1ccccc1[O-] ZINC000002454591 554221826 /nfs/dbraw/zinc/22/18/26/554221826.db2.gz GMDAJHVUBRBGIR-ATVHPVEESA-N -1 3 477.405 4.775 50 10 JJCAHM CCOc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(Br)c1OCc1cccc(F)c1 ZINC000002818142 554363211 /nfs/dbraw/zinc/36/32/11/554363211.db2.gz OSPVJJFVWGYGKL-VCHYOVAHSA-N -1 3 493.354 4.672 50 10 JJCAHM COc1cc(/C=C2\SC(=S)N(CCC3CCCC3)C2=O)cc(I)c1[O-] ZINC000002818233 554363728 /nfs/dbraw/zinc/36/37/28/554363728.db2.gz QTUMPSYNRBPRQV-GDNBJRDFSA-N -1 3 489.400 4.787 50 10 JJCAHM Cn1c2c(c(-c3ccccc3)n3c2[C@@H](c2cc(Cl)ccc2[O-])Nc2ccccc2-3)c(=O)n(C)c1=O ZINC000008587510 554601651 /nfs/dbraw/zinc/60/16/51/554601651.db2.gz FDTWZLPGMILFEG-JOCHJYFZSA-N -1 3 484.943 4.569 50 10 JJCAHM CCOC(=O)c1oc2c(ccc([O-])c2CN2CCC[C@@H](C)C2)c(=O)c1-c1ccccc1OC ZINC000009033600 554867936 /nfs/dbraw/zinc/86/79/36/554867936.db2.gz NLCQKVNXTOXWTL-MRXNPFEDSA-N -1 3 451.519 4.583 50 10 biogenic JJCAHM O=C1[C@H]2C(=C([O-])N1c1ccc(Cl)cc1)ON(c1ccccc1)[C@H]2c1cc(Br)ccc1O ZINC000013779108 555618170 /nfs/dbraw/zinc/61/81/70/555618170.db2.gz KBNJRCDQXSCABO-QHAWAJNXSA-N -1 3 499.748 4.859 50 10 JJCAHM COc1cccc2c1O[C@H](c1cc(OC)c(OC)c(OC)c1)N1N=C(c3ccccc3[O-])C[C@H]21 ZINC000020070982 555627218 /nfs/dbraw/zinc/62/72/18/555627218.db2.gz WYEGKJHZVZZVNK-NIYFSFCBSA-N -1 3 462.502 4.669 50 10 JJCAHM COc1cccc([O-])c1CN1CCc2c(cc(-c3cccc(C(C)=O)c3)c(=O)n2CC=C(C)C)C1 ZINC000014541082 555831508 /nfs/dbraw/zinc/83/15/08/555831508.db2.gz ZEQRTMQBKNHKRU-UHFFFAOYSA-N -1 3 472.585 4.957 50 10 JJCAHM O=C1[C@H]2C(=C([O-])N1c1ccc(Cl)cc1)ON(c1ccccc1)[C@@H]2c1cc(Br)ccc1O ZINC000017778582 556266277 /nfs/dbraw/zinc/26/62/77/556266277.db2.gz KBNJRCDQXSCABO-NJDAHSKKSA-N -1 3 499.748 4.859 50 10 JJCAHM CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2ccccc2)cc1 ZINC000018098157 556287298 /nfs/dbraw/zinc/28/72/98/556287298.db2.gz RYIRWLSHRZQQGU-PFBJBMPXSA-N -1 3 463.537 4.957 50 10 JJCAHM O=C1[C@H]2C(=C([O-])N1c1ccccc1Cl)ON(c1ccccc1)[C@@H]2c1cc(Br)ccc1O ZINC000018207518 556310143 /nfs/dbraw/zinc/31/01/43/556310143.db2.gz TUTOBFTYNPYTLB-NJDAHSKKSA-N -1 3 499.748 4.859 50 10 JJCAHM Cc1oc2ccc([O-])c(CN3CCN(Cc4ccccc4)CC3)c2c1C(=O)NC1CCCCC1 ZINC000019794045 556373636 /nfs/dbraw/zinc/37/36/36/556373636.db2.gz GZVPUFUQXZHGTP-UHFFFAOYSA-N -1 3 461.606 4.827 50 10 JJCAHM COC(=O)CN1[C@@H](c2ccccc2[O-])Nc2ccc(Br)cc2[C@@H]1c1ccccc1 ZINC000049581285 563203063 /nfs/dbraw/zinc/20/30/63/563203063.db2.gz WPFWCSCBLRIAOG-GOTSBHOMSA-N -1 3 453.336 4.843 50 10 JJCAHM CCOC(=O)N1CCC2(CC1)N=C(c1ccc(OCC)cc1)C[C@@H](c1cc(Cl)ccc1[O-])N2 ZINC000065298010 569670663 /nfs/dbraw/zinc/67/06/63/569670663.db2.gz ZCJWALQXXYKZJY-QFIPXVFZSA-N -1 3 471.985 4.917 50 10 biogenic JJCAHM COc1cc2c(cc1OC)CN(Cc1c([O-])ccc3c(C)c(Cc4ccccc4)c(=O)oc31)CC2 ZINC000085878896 569716310 /nfs/dbraw/zinc/71/63/10/569716310.db2.gz JEHQKHLZUCYKBX-UHFFFAOYSA-N -1 3 471.553 4.973 50 10 biogenic JJCAHM CCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2C)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000095393423 569722898 /nfs/dbraw/zinc/72/28/98/569722898.db2.gz JLZYOXVPSOBRAM-NXCFDTQHSA-N -1 3 471.557 4.511 50 10 JJCAHM CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2ccccc2)cc1 ZINC000100977568 569778498 /nfs/dbraw/zinc/77/84/98/569778498.db2.gz RYIRWLSHRZQQGU-VJGNERBWSA-N -1 3 463.537 4.957 50 10 JJCAHM COc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3cc(Cl)cc(Cl)c3[O-])[C@@H]2C1=O ZINC000102761217 569822089 /nfs/dbraw/zinc/82/20/89/569822089.db2.gz YRJJLAGRSUMRBJ-JAXLGGSGSA-N -1 3 485.323 4.759 50 10 JJCAHM C[C@]12C(=O)N(c3ccc(Br)cc3)C([O-])=C1ON(c1ccccc1)[C@H]2c1ccccc1O ZINC000103561175 569836193 /nfs/dbraw/zinc/83/61/93/569836193.db2.gz FWLYOJOWJGWTGG-AWRGLXIESA-N -1 3 479.330 4.596 50 10 JJCAHM COc1ccc(C(=O)c2coc3ccc([O-])c(CN4CCO[C@@H](c5ccccc5)C4)c23)cc1OC ZINC000218567626 569883406 /nfs/dbraw/zinc/88/34/06/569883406.db2.gz XIXHWCFMWDMIOE-AREMUKBSSA-N -1 3 473.525 4.960 50 10 JJCAHM COc1cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc(Br)c1[O-] ZINC000001165905 194057330 /nfs/dbraw/zinc/05/73/30/194057330.db2.gz HZYWQGZVXJXIJJ-WJDWOHSUSA-N -1 3 450.379 4.607 50 10 JJCAHM CCCOc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3Cl)C2=O)cc1OC ZINC000001799475 194142370 /nfs/dbraw/zinc/14/23/70/194142370.db2.gz CUJGYEUOKXIGCH-PDGQHHTCSA-N -1 3 462.980 4.684 50 10 JJCAHM COc1ccc(N2CCN([C@H](C(=O)[O-])c3c[nH]c4ccc(OCc5ccccc5)cc43)CC2)cc1 ZINC000020726693 195207905 /nfs/dbraw/zinc/20/79/05/195207905.db2.gz WTSBFCLLCLLTLM-MHZLTWQESA-N -1 3 471.557 4.703 50 10 JJCAHM COc1ccc(/C=C2/SC(=S)N(CCCCCC(=O)Nc3ccccc3[O-])C2=O)cc1 ZINC000033373188 523414781 /nfs/dbraw/zinc/41/47/81/523414781.db2.gz OZDJISKZJCGJKX-HMMYKYKNSA-N -1 3 456.589 4.801 50 10 JJCAHM COc1ccccc1-c1cc2c(n(Cc3ccccc3)c1=O)CCN(Cc1c([O-])cccc1OC)C2 ZINC000014749802 524269950 /nfs/dbraw/zinc/26/99/50/524269950.db2.gz AOSVZDQNJWEHDA-UHFFFAOYSA-N -1 3 482.580 4.845 50 10 JJCAHM COC(=O)c1ccc(Oc2c(=O)c3ccc([O-])c(CN4CCCC4)c3oc2C(F)(F)F)cc1 ZINC000002425851 554201264 /nfs/dbraw/zinc/20/12/64/554201264.db2.gz HCRUDIFAETXJLR-UHFFFAOYSA-N -1 3 463.408 4.692 50 10 biogenic JJCAHM O=C(Nc1cccc2c1C(=O)c1c([O-])ccc(NC(=O)c3ccccc3)c1C2=O)c1ccccc1 ZINC000004887197 554482839 /nfs/dbraw/zinc/48/28/39/554482839.db2.gz GLIQRROTAUIWKA-UHFFFAOYSA-N -1 3 462.461 4.672 50 10 JJCAHM COc1ccc(N2C(=O)/C(=C\c3cc(Br)c([O-])c(OC)c3)SC2=S)cc1 ZINC000008443389 554593062 /nfs/dbraw/zinc/59/30/62/554593062.db2.gz QKRBHIYBTYSANR-OQLLNIDSSA-N -1 3 452.351 4.578 50 10 JJCAHM COc1cc(-c2cc(=O)c3c(ccc([O-])c3CN(C)Cc3ccccc3)o2)cc(OC)c1OC ZINC000008927007 554824501 /nfs/dbraw/zinc/82/45/01/554824501.db2.gz HKYLUQHIADCRGS-UHFFFAOYSA-N -1 3 461.514 4.823 50 10 JJCAHM O=C(N[C@@H](c1ccccc1)c1c([O-])ccc2ccccc21)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009590611 555403659 /nfs/dbraw/zinc/40/36/59/555403659.db2.gz DMFIZJDIPYRBAQ-MHZLTWQESA-N -1 3 486.593 4.849 50 10 JJCAHM O=C1N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)S/C1=C/c1ccc([O-])cc1 ZINC000019948645 555565084 /nfs/dbraw/zinc/56/50/84/555565084.db2.gz HYYTXXBHKAVBIR-LYBHJNIJSA-N -1 3 455.583 4.770 50 10 JJCAHM O=C(CSc1ncc(-c2ccc(Cl)cc2)n1Cc1ccccc1)[N-]C(=O)c1ccco1 ZINC000010535006 555723748 /nfs/dbraw/zinc/72/37/48/555723748.db2.gz OZGOURHEQPJBEP-UHFFFAOYSA-N -1 3 451.935 4.894 50 10 JJCAHM Cc1ccccc1N1OC2=C([O-])N(c3ccccc3Cl)C(=O)[C@@H]2[C@H]1c1ccc(N(C)C)cc1 ZINC000011691740 555800661 /nfs/dbraw/zinc/80/06/61/555800661.db2.gz LMCZNLCTHQTFPL-WXFUMESZSA-N -1 3 461.949 4.766 50 10 JJCAHM O=[N+]([O-])c1cc2c(cc1[C@@H](Nc1ccccn1)c1cc(Cl)c3cccnc3c1[O-])OCO2 ZINC000015016971 555858353 /nfs/dbraw/zinc/85/83/53/555858353.db2.gz KLNFBRDDVBWRFP-HXUWFJFHSA-N -1 3 450.838 4.827 50 10 JJCAHM CCOc1cc(/C=C2\C(=O)N(c3cccc(Cl)c3)N=C2C)cc(I)c1[O-] ZINC000027501311 556282108 /nfs/dbraw/zinc/28/21/08/556282108.db2.gz GLOQNNFAOYOKCO-CHHVJCJISA-N -1 3 482.705 4.855 50 10 JJCAHM CCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2C)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000100709873 569767517 /nfs/dbraw/zinc/76/75/17/569767517.db2.gz JLZYOXVPSOBRAM-JIMJEQGWSA-N -1 3 471.557 4.511 50 10 JJCAHM CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102710738 569817060 /nfs/dbraw/zinc/81/70/60/569817060.db2.gz RYIRWLSHRZQQGU-ZONZVBGPSA-N -1 3 463.537 4.957 50 10 JJCAHM Cc1cccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cc(Br)ccc2O)c1 ZINC000102757271 569821478 /nfs/dbraw/zinc/82/14/78/569821478.db2.gz IRMJANOKFATPBX-BHIFYINESA-N -1 3 479.330 4.514 50 10 JJCAHM O=C1[C@@H]2C(=C([O-])N1c1ccccc1)ON(c1ccc(Cl)cc1)[C@H]2c1cc(Br)ccc1O ZINC000137856919 569865482 /nfs/dbraw/zinc/86/54/82/569865482.db2.gz FMXXKQPNYONAHS-PCCBWWKXSA-N -1 3 499.748 4.859 50 10 JJCAHM CCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2C)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000238900547 570047442 /nfs/dbraw/zinc/04/74/42/570047442.db2.gz JLZYOXVPSOBRAM-UODIDJSMSA-N -1 3 471.557 4.511 50 10 JJCAHM Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cc(Br)ccc2O)cc1 ZINC000238901410 570047763 /nfs/dbraw/zinc/04/77/63/570047763.db2.gz MCTZZBJYGKWRPP-YPAWHYETSA-N -1 3 479.330 4.514 50 10 JJCAHM CCN(Cc1ccccc1)c1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc1 ZINC000238937013 570048158 /nfs/dbraw/zinc/04/81/58/570048158.db2.gz SUSDHPZZPZIMDQ-MVERNJQCSA-N -1 3 497.517 4.817 50 10 JJCAHM COc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3cc(Cl)cc(Cl)c3[O-])[C@H]2C1=O ZINC000245329242 570066143 /nfs/dbraw/zinc/06/61/43/570066143.db2.gz YRJJLAGRSUMRBJ-KCZVDYSFSA-N -1 3 485.323 4.759 50 10 JJCAHM O=C([N-]N1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)c1ccccc1Cl ZINC000001738118 194132854 /nfs/dbraw/zinc/13/28/54/194132854.db2.gz PMVRPYRXYIQNKZ-ZROIWOOFSA-N -1 3 453.770 4.649 50 10 JJCAHM O=S1(=O)CC[C@@H](N(Cc2cccs2)Cc2c([O-])ccc3cc(Br)ccc32)C1 ZINC000012869223 195162679 /nfs/dbraw/zinc/16/26/79/195162679.db2.gz ANVNWXBPHBPWIS-MRXNPFEDSA-N -1 3 466.422 4.559 50 10 JJCAHM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccncc1 ZINC000033334423 526092262 /nfs/dbraw/zinc/09/22/62/526092262.db2.gz MNEZOIUTPUNDIC-UNOMPAQXSA-N -1 3 481.375 4.923 50 10 JJCAHM [O-]c1ccc2c(-c3cc(F)c(F)c(F)c3)noc2c1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000041585047 526353427 /nfs/dbraw/zinc/35/34/27/526353427.db2.gz CVWSRBZCCIGHGN-UHFFFAOYSA-N -1 3 497.473 4.664 50 10 JJCAHM O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1cc(Cl)ccc1[O-] ZINC000001181205 553928732 /nfs/dbraw/zinc/92/87/32/553928732.db2.gz ZTZPFFJEDZTINA-SXGWCWSVSA-N -1 3 453.372 4.929 50 10 JJCAHM COc1ccc([C@H](NC(=O)COc2ccccc2)c2cc(Cl)c3cccnc3c2[O-])cc1OC ZINC000006425855 554535644 /nfs/dbraw/zinc/53/56/44/554535644.db2.gz GCLJYXCLTDTIIC-DEOSSOPVSA-N -1 3 478.932 4.896 50 10 JJCAHM CCOC(=O)c1oc2c(ccc([O-])c2CN2CCCC[C@H]2C)c(=O)c1-c1ccc(OC)c(OC)c1 ZINC000006492477 554546370 /nfs/dbraw/zinc/54/63/70/554546370.db2.gz XVOXEKUSJDKXBC-MRXNPFEDSA-N -1 3 481.545 4.734 50 10 biogenic JJCAHM O=C1C2ON(c3ccccc3)[C@@H](c3cc(Cl)cc(Cl)c3[O-])[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000013787921 555619743 /nfs/dbraw/zinc/61/97/43/555619743.db2.gz GOSURHXZEBZUIP-SVFBPWRDSA-N -1 3 473.287 4.889 50 10 JJCAHM Cc1cc(I)cc([C@H]2Nc3sc4c(c3C(=O)N2)CC[C@@H](C)C4)c1[O-] ZINC000015947790 556086148 /nfs/dbraw/zinc/08/61/48/556086148.db2.gz FKIJYTAQWCFXFX-VPTHRUTESA-N -1 3 454.333 4.920 50 10 JJCAHM CCOC(=O)N1CCC2(CC1)N=C(c1ccc(OCC)cc1)C[C@H](c1cc(Cl)ccc1[O-])N2 ZINC000065298012 569670785 /nfs/dbraw/zinc/67/07/85/569670785.db2.gz ZCJWALQXXYKZJY-JOCHJYFZSA-N -1 3 471.985 4.917 50 10 biogenic JJCAHM CCCOc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccc(N(C)C)cc1 ZINC000101509415 569801296 /nfs/dbraw/zinc/80/12/96/569801296.db2.gz RMIKWGWBLWYHJM-KKUQBAQOSA-N -1 3 471.557 4.593 50 10 JJCAHM Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000102170802 569810765 /nfs/dbraw/zinc/81/07/65/569810765.db2.gz MJQICELWPUGOSS-WXFUMESZSA-N -1 3 461.949 4.766 50 10 JJCAHM Cc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1cc(Br)ccc1O ZINC000102741672 569819067 /nfs/dbraw/zinc/81/90/67/569819067.db2.gz HSDWLWOJDSTNLY-YPAWHYETSA-N -1 3 479.330 4.514 50 10 JJCAHM CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2ccccc2)cc1 ZINC000226977687 570039478 /nfs/dbraw/zinc/03/94/78/570039478.db2.gz RYIRWLSHRZQQGU-OYUWMTPXSA-N -1 3 463.537 4.957 50 10 JJCAHM CCCOc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccc(N(C)C)cc1 ZINC000229879827 570041728 /nfs/dbraw/zinc/04/17/28/570041728.db2.gz RMIKWGWBLWYHJM-JIMJEQGWSA-N -1 3 471.557 4.593 50 10 JJCAHM Cc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1cc(Br)ccc1O ZINC000230008445 570043388 /nfs/dbraw/zinc/04/33/88/570043388.db2.gz HSDWLWOJDSTNLY-BHDDXSALSA-N -1 3 479.330 4.514 50 10 JJCAHM Cc1ccccc1N1OC2=C([O-])N(c3ccccc3Cl)C(=O)[C@H]2[C@H]1c1ccc(N(C)C)cc1 ZINC000238901350 570047683 /nfs/dbraw/zinc/04/76/83/570047683.db2.gz LMCZNLCTHQTFPL-VXNXHJTFSA-N -1 3 461.949 4.766 50 10 JJCAHM CCCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2O)cc1 ZINC000245324850 570064095 /nfs/dbraw/zinc/06/40/95/570064095.db2.gz ALABFLUHXVUNGN-UBFVSLLYSA-N -1 3 458.514 4.622 50 10 JJCAHM O=S(=O)([N-]c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1)c1ccc(Cl)cc1 ZINC000001155739 194052724 /nfs/dbraw/zinc/05/27/24/194052724.db2.gz JHQFFLNRILYREA-UHFFFAOYSA-N -1 3 457.360 4.595 50 10 JJCAHM Cc1ccccc1S(=O)(=O)[N-]c1ccc(NS(=O)(=O)c2ccccc2C)c(Cl)c1 ZINC000000642769 553724617 /nfs/dbraw/zinc/72/46/17/553724617.db2.gz JCQRBELDPDWQRA-UHFFFAOYSA-N -1 3 450.969 4.558 50 10 JJCAHM COc1ccc([C@@H](NC(=O)COc2ccccc2)c2cc(Cl)c3cccnc3c2[O-])cc1OC ZINC000006426125 554535597 /nfs/dbraw/zinc/53/55/97/554535597.db2.gz GCLJYXCLTDTIIC-XMMPIXPASA-N -1 3 478.932 4.896 50 10 JJCAHM CCOC(=O)c1oc2c(ccc([O-])c2CN2CCCC[C@@H]2C)c(=O)c1-c1ccc(OC)cc1 ZINC000008817577 554700387 /nfs/dbraw/zinc/70/03/87/554700387.db2.gz ZYFMAVKIDAQEPE-INIZCTEOSA-N -1 3 451.519 4.725 50 10 biogenic JJCAHM CCOc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(Br)c1OCc1ccc(C)cc1 ZINC000009136578 554932661 /nfs/dbraw/zinc/93/26/61/554932661.db2.gz CZNMAGHCLHGNPP-ODLFYWEKSA-N -1 3 489.391 4.842 50 10 JJCAHM CCOc1cc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)cc(I)c1[O-] ZINC000009233766 555006869 /nfs/dbraw/zinc/00/68/69/555006869.db2.gz PMIVXNJCZYWMLV-XNTDXEJSSA-N -1 3 489.400 4.929 50 10 JJCAHM O=C(N[C@H](c1ccccc1)c1c([O-])ccc2ccccc21)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009590613 555403575 /nfs/dbraw/zinc/40/35/75/555403575.db2.gz DMFIZJDIPYRBAQ-HHHXNRCGSA-N -1 3 486.593 4.849 50 10 JJCAHM CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@H](c2ccccc2)c2c([O-])ccc3ccccc32)c1 ZINC000009590609 555403579 /nfs/dbraw/zinc/40/35/79/555403579.db2.gz PTBCCUHESNSSKO-RUZDIDTESA-N -1 3 495.000 4.969 50 10 JJCAHM O=C1N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)S/C1=C\c1ccc([O-])cc1 ZINC000013547480 555490321 /nfs/dbraw/zinc/49/03/21/555490321.db2.gz HYYTXXBHKAVBIR-CLCOLTQESA-N -1 3 455.583 4.770 50 10 JJCAHM C[C@]12C(=O)N(c3ccc(Br)cc3)C([O-])=C1ON(c1ccccc1)[C@@H]2c1ccccc1O ZINC000020069340 555626344 /nfs/dbraw/zinc/62/63/44/555626344.db2.gz FWLYOJOWJGWTGG-PQNGQFLHSA-N -1 3 479.330 4.596 50 10 JJCAHM CN(C)c1ccc([C@H](C[N-]S(=O)(=O)c2ccc(Cl)s2)N2CCc3ccccc32)cc1 ZINC000015780715 555999350 /nfs/dbraw/zinc/99/93/50/555999350.db2.gz QRLMCCHGXRGTCD-FQEVSTJZSA-N -1 3 462.040 4.550 50 10 JJCAHM CCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2C)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000018127577 556291882 /nfs/dbraw/zinc/29/18/82/556291882.db2.gz JLZYOXVPSOBRAM-GSDHBNRESA-N -1 3 471.557 4.511 50 10 JJCAHM Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(C(C)(C)c4ccccc4)ccc3[O-])CC2)cc1 ZINC000019313337 556340130 /nfs/dbraw/zinc/34/01/30/556340130.db2.gz ODUAPSDPEWKONL-UHFFFAOYSA-N -1 3 464.631 4.533 50 10 JJCAHM CCN1CCN(Cc2c3c(ccc2[O-])oc(C)c3C(=O)Nc2cccc(C(F)(F)F)c2)CC1 ZINC000019794028 556373461 /nfs/dbraw/zinc/37/34/61/556373461.db2.gz ZIEORZBTTRHPEF-UHFFFAOYSA-N -1 3 461.484 4.855 50 10 JJCAHM Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(C(C)(C)CC(C)(C)C)ccc3[O-])CC2)cc1 ZINC000096579756 569741706 /nfs/dbraw/zinc/74/17/06/569741706.db2.gz FIPONYDYEWGBDN-UHFFFAOYSA-N -1 3 458.668 4.921 50 10 JJCAHM O=C1[C@H]2C(=C([O-])N1c1ccccc1)ON(c1ccc(Cl)cc1)[C@H]2c1cc(Br)ccc1O ZINC000101087195 569782082 /nfs/dbraw/zinc/78/20/82/569782082.db2.gz FMXXKQPNYONAHS-QHAWAJNXSA-N -1 3 499.748 4.859 50 10 JJCAHM COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C([O-])=C3ON2c2ccccc2)c1O ZINC000102740216 569819077 /nfs/dbraw/zinc/81/90/77/569819077.db2.gz SWQASVHFACEOHY-TUNNFDKTSA-N -1 3 485.323 4.759 50 10 JJCAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@@H]2c1cc(Cl)cc(Cl)c1[O-] ZINC000136643185 569864723 /nfs/dbraw/zinc/86/47/23/569864723.db2.gz GOSURHXZEBZUIP-QKNQBKEWSA-N -1 3 473.287 4.889 50 10 JJCAHM O=C1C2ON(c3ccccc3)[C@H](c3cc(Cl)cc(Cl)c3[O-])[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000136643185 569864724 /nfs/dbraw/zinc/86/47/24/569864724.db2.gz GOSURHXZEBZUIP-QKNQBKEWSA-N -1 3 473.287 4.889 50 10 JJCAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(Cl)c(Cl)c1)ON(c1ccccc1)[C@H]2c1ccccc1O ZINC000136949516 569864779 /nfs/dbraw/zinc/86/47/79/569864779.db2.gz JXQVHMLNHIEVKH-PCCBWWKXSA-N -1 3 455.297 4.750 50 10 JJCAHM CCn1cc(Br)c(C(=O)[N-]c2cc(Br)ccc2[N+](=O)[N-]C(C)(C)C)n1 ZINC000225429062 569996294 /nfs/dbraw/zinc/99/62/94/569996294.db2.gz DVMIBASTRBPXOT-UHFFFAOYSA-O -1 3 474.177 4.964 50 10 JJCAHM CCN(Cc1ccccc1)c1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc1 ZINC000229972589 570042943 /nfs/dbraw/zinc/04/29/43/570042943.db2.gz SUSDHPZZPZIMDQ-JCYRPKCISA-N -1 3 497.517 4.817 50 10 JJCAHM COc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3cc(Cl)cc(Cl)c3[O-])[C@@H]2C1=O ZINC000230037843 570043875 /nfs/dbraw/zinc/04/38/75/570043875.db2.gz YRJJLAGRSUMRBJ-TUNNFDKTSA-N -1 3 485.323 4.759 50 10 JJCAHM COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(=C([O-])c2ccccc2Cl)[C@@]12C(=O)Nc1ccccc12 ZINC000245309368 570063016 /nfs/dbraw/zinc/06/30/16/570063016.db2.gz CIQOCJARJXPGFH-QNVWVOQGSA-N -1 3 498.966 4.911 50 10 JJCAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)S1 ZINC000001157274 194053188 /nfs/dbraw/zinc/05/31/88/194053188.db2.gz ZEXRBXAKDODSHM-MFOYZWKCSA-N -1 3 465.756 4.788 50 10 JJCAHM CCOc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(Br)c1OCc1ccccc1F ZINC000016214015 520634944 /nfs/dbraw/zinc/63/49/44/520634944.db2.gz IDKSQHHQGXCSIT-ZDLGFXPLSA-N -1 3 493.354 4.672 50 10 JJCAHM CCOC(=O)c1c(C)oc2c1c([C@@H](c1cccnc1)N1CCN(C)CC1)c([O-])c1ccccc21 ZINC000022456842 521400954 /nfs/dbraw/zinc/40/09/54/521400954.db2.gz PXSRGZWFGBSBAF-XMMPIXPASA-N -1 3 459.546 4.509 50 10 JJCAHM CCOC(=O)c1c(C)oc2c1c([C@@H](c1ccncc1)N1CCN(C)CC1)c([O-])c1ccccc21 ZINC000022810511 521401585 /nfs/dbraw/zinc/40/15/85/521401585.db2.gz HELOJCCLWWZENT-XMMPIXPASA-N -1 3 459.546 4.509 50 10 JJCAHM CCOC(=O)c1oc2c(ccc([O-])c2CN2CCC[C@H](C)C2)c(=O)c1-c1ccccc1OC ZINC000009033598 554867876 /nfs/dbraw/zinc/86/78/76/554867876.db2.gz NLCQKVNXTOXWTL-INIZCTEOSA-N -1 3 451.519 4.583 50 10 biogenic JJCAHM COC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3n[n-]c(-c4cccs4)n3)c2C)cc1 ZINC000009349165 555115821 /nfs/dbraw/zinc/11/58/21/555115821.db2.gz XLOKFGZZVYSRGE-UHFFFAOYSA-N -1 3 452.561 4.702 50 10 JJCAHM COc1cccc2c1O[C@H](c1cc(OC)c(OC)c(OC)c1)N1N=C(c3ccccc3[O-])C[C@@H]21 ZINC000020070979 555627189 /nfs/dbraw/zinc/62/71/89/555627189.db2.gz WYEGKJHZVZZVNK-AFMDSPMNSA-N -1 3 462.502 4.669 50 10 JJCAHM O=C1/C(=C/c2ccc([O-])c(I)c2)SC(=S)N1CCC1CCCC1 ZINC000022358537 555925450 /nfs/dbraw/zinc/92/54/50/555925450.db2.gz VNWPHQHOSJCZIL-GDNBJRDFSA-N -1 3 459.374 4.778 50 10 JJCAHM COc1cccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3ccccc3[O-])=NN2C(C)=O)c1 ZINC000089930430 569720507 /nfs/dbraw/zinc/72/05/07/569720507.db2.gz ODOBBXQGCJVJLU-VWLOTQADSA-N -1 3 452.514 4.951 50 10 JJCAHM Cc1cccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cc(Br)ccc2O)c1 ZINC000102757269 569821626 /nfs/dbraw/zinc/82/16/26/569821626.db2.gz IRMJANOKFATPBX-FDFHNCONSA-N -1 3 479.330 4.514 50 10 JJCAHM Cc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1cc(Br)ccc1O ZINC000137824967 569865344 /nfs/dbraw/zinc/86/53/44/569865344.db2.gz HSDWLWOJDSTNLY-FDFHNCONSA-N -1 3 479.330 4.514 50 10 JJCAHM O=C1[C@H]2C(=C([O-])N1c1ccccc1)ON(c1ccc(Cl)cc1)[C@@H]2c1cc(Br)ccc1O ZINC000229997103 570043188 /nfs/dbraw/zinc/04/31/88/570043188.db2.gz FMXXKQPNYONAHS-NJDAHSKKSA-N -1 3 499.748 4.859 50 10 JJCAHM