smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c2c1[C@H](C(=O)[O-])[C@H](c1ccc(O)c(O)c1)O2 ZINC000004097772 552436429 /nfs/dbraw/zinc/43/64/29/552436429.db2.gz UJZQBMQZMKFSRV-XPXASJQOSA-N -2 0 538.461 2.769 40 10 biogenic,in-vitro KFCBRL O=C([O-])[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c2c1[C@@H](C(=O)[O-])[C@H](c1ccc(O)c(O)c1)O2 ZINC000004097773 552436378 /nfs/dbraw/zinc/43/63/78/552436378.db2.gz UJZQBMQZMKFSRV-PHQFMFTGSA-N -2 0 538.461 2.769 40 10 biogenic,in-vitro KFCBRL Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)c(O)c12 ZINC000004522189 552462664 /nfs/dbraw/zinc/46/26/64/552462664.db2.gz WYHGGBPOJRORSG-OCOZRVBESA-N -3 0 580.582 2.627 40 10 KFCBRL Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)[N-]c4nc(C)cc(C)n4)cc3)C2=O)cc1 ZINC000008989978 553196792 /nfs/dbraw/zinc/19/67/92/553196792.db2.gz UNUCUEVXKLZGRX-MOSHPQCFSA-N -2 0 506.544 2.781 40 10 KFCBRL O=C([O-])[C@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c2c1[C@H](C(=O)[O-])[C@H](c1ccc(O)c(O)c1)O2 ZINC000038138562 554258591 /nfs/dbraw/zinc/25/85/91/554258591.db2.gz UJZQBMQZMKFSRV-UPHWEOCBSA-N -2 0 538.461 2.769 40 10 biogenic,in-vitro KFCBRL O=C([O-])[C@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c2c1[C@@H](C(=O)[O-])[C@H](c1ccc(O)c(O)c1)O2 ZINC000067913699 291770181 /nfs/dbraw/zinc/77/01/81/291770181.db2.gz UJZQBMQZMKFSRV-FXWSMFJBSA-N -2 0 538.461 2.769 40 10 biogenic,in-vitro KFCBRL O=C([O-])[C@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c2c1[C@H](C(=O)[O-])[C@@H](c1ccc(O)c(O)c1)O2 ZINC000070454961 553593833 /nfs/dbraw/zinc/59/38/33/553593833.db2.gz UJZQBMQZMKFSRV-WDMOTZMRSA-N -2 0 538.461 2.769 40 10 biogenic,in-vitro KFCBRL CC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1=CC=CC=C[C@H]1C(=O)N(c2ccc(S(=O)(=O)[O-])cc2)N=C1C ZINC000072099783 553640083 /nfs/dbraw/zinc/64/00/83/553640083.db2.gz ZYEKPKUEHLUSET-AVYQFLCFSA-N -2 0 570.605 2.980 40 10 KFCBRL CC(=O)O[C@H](C)[C@@H]1[C@@]23O[C@]2(C(=O)C[C@]1(C)O)[C@H](O)c1c(O)c(-c2ccc4c(c2[O-])C(=O)c2c([O-])cc(C)c(C(C)=O)c2C4=O)ccc1C3=O ZINC000077269360 1059764655 /nfs/dbraw/zinc/76/46/55/1059764655.db2.gz JJRMFXHFOOMZIG-GANHTAAKSA-N -2 0 670.623 2.786 40 10 biogenic,in-vitro KFCBRL Cc1cc([C@]2(c3cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c3)CS(=O)(=O)c3ccccc32)ccc1O ZINC000098210709 554177043 /nfs/dbraw/zinc/17/70/43/554177043.db2.gz LKOLMEGIJIQMAG-MHZLTWQESA-N -2 0 525.579 2.808 40 10 KFCBRL Cc1cc([C@@]2(c3cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c3)CS(=O)(=O)c3ccccc32)ccc1O ZINC000098210710 554177019 /nfs/dbraw/zinc/17/70/19/554177019.db2.gz LKOLMEGIJIQMAG-HHHXNRCGSA-N -2 0 525.579 2.808 40 10 KFCBRL O=C([O-])c1cc([N-]S(=O)(=O)c2cc(S(=O)(=O)Nc3ccc(O)c(C(=O)[O-])c3)c3cccc4c3c2NC4=O)ccc1O ZINC000102628686 554988480 /nfs/dbraw/zinc/98/84/80/554988480.db2.gz PDRNGFRTJRGNJW-UHFFFAOYSA-N -3 0 599.555 2.815 40 10 KFCBRL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000103842685 571362552 /nfs/dbraw/zinc/36/25/52/571362552.db2.gz ZAYWJOZGEMWFGM-WLRTZDKTSA-N -2 0 533.287 2.706 40 10 KFCBRL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000103842774 571362563 /nfs/dbraw/zinc/36/25/63/571362563.db2.gz QIIFMGQVMJCFOA-WLRTZDKTSA-N -2 0 533.287 2.706 40 10 KFCBRL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(I)c1OCC(=O)[O-] ZINC000103844206 571362929 /nfs/dbraw/zinc/36/29/29/571362929.db2.gz CJTLDVPPOFCWKR-WLRTZDKTSA-N -2 0 580.287 2.548 40 10 KFCBRL O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cc(I)c([O-])c(I)c1 ZINC000103846198 571363450 /nfs/dbraw/zinc/36/34/50/571363450.db2.gz RZALPXIEPCIBSN-XCVCLJGOSA-N -2 0 604.094 2.997 40 10 KFCBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000103849949 571364280 /nfs/dbraw/zinc/36/42/80/571364280.db2.gz ADXFHPRSBKZHHQ-AWNIVKPZSA-N -2 0 540.241 2.569 40 10 KFCBRL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000103850442 571364500 /nfs/dbraw/zinc/36/45/00/571364500.db2.gz VOZLVGMPSOTZFX-VGOFMYFVSA-N -2 0 554.268 2.959 40 10 KFCBRL O=C1[N-]C(=S)N(c2ccccc2F)C(=O)/C1=C/c1cc(I)c([O-])c([N+](=O)[O-])c1 ZINC000103850935 571364782 /nfs/dbraw/zinc/36/47/82/571364782.db2.gz DLVHHKYQEVHEMJ-WEVVVXLNSA-N -2 0 513.244 2.875 40 10 KFCBRL O=C([O-])COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1I ZINC000103851939 571365122 /nfs/dbraw/zinc/36/51/22/571365122.db2.gz ZBKCFCQEKJWOBF-YRNVUSSQSA-N -2 0 526.283 2.725 40 10 KFCBRL COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc(I)c1OCC(=O)[O-] ZINC000103852155 571365300 /nfs/dbraw/zinc/36/53/00/571365300.db2.gz CEFJXMBQXDJMKF-IZZDOVSWSA-N -2 0 556.309 2.734 40 10 KFCBRL Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)c(O)c12 ZINC000104342713 571379324 /nfs/dbraw/zinc/37/93/24/571379324.db2.gz WYHGGBPOJRORSG-IZHYLOQSSA-N -3 0 580.582 2.627 40 10 KFCBRL CC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1=CC=CC=C[C@H]1C(=O)N(c2ccc(S(=O)(=O)[O-])cc2)N=C1C ZINC000135964768 571449095 /nfs/dbraw/zinc/44/90/95/571449095.db2.gz ZYEKPKUEHLUSET-AKWAMILKSA-N -2 0 570.605 2.980 40 10 KFCBRL CC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1=CC=CC=C[C@@H]1C(=O)N(c2ccc(S(=O)(=O)[O-])cc2)N=C1C ZINC000135964794 571449098 /nfs/dbraw/zinc/44/90/98/571449098.db2.gz ZYEKPKUEHLUSET-BUFKRQNUSA-N -2 0 570.605 2.980 40 10 KFCBRL O=C([O-])c1ccc(NC(=O)CCN2C(=O)/C(=C3\SC(=S)N(CCC(=O)Nc4ccc(C(=O)[O-])c(O)c4)C3=O)SC2=S)cc1O ZINC000150415224 571485313 /nfs/dbraw/zinc/48/53/13/571485313.db2.gz RCYWXYRBSHVHNR-FMQUCBEESA-N -2 0 676.732 2.784 40 10 KFCBRL O=C([O-])c1cc(NC(=O)CCN2C(=O)/C(=C3\SC(=S)N(CCC(=O)Nc4ccc(O)c(C(=O)[O-])c4)C3=O)SC2=S)ccc1O ZINC000150469534 571508678 /nfs/dbraw/zinc/50/86/78/571508678.db2.gz YTIKEBJIQQVXTA-FMQUCBEESA-N -2 0 676.732 2.784 40 10 KFCBRL NC(=O)Nc1cc(Nc2nc(N)nc(Cl)n2)ccc1/N=N/c1cc2c(cc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc1S(=O)(=O)[O-] ZINC000195769457 1059074973 /nfs/dbraw/zinc/07/49/73/1059074973.db2.gz GFPPLTJOYVDEIS-QVIHXGFCSA-N -3 0 674.055 2.650 40 10 KFCBRL O=C([O-])[C@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c2c1[C@@H](C(=O)[O-])[C@@H](c1ccc(O)c(O)c1)O2 ZINC000226444248 572137694 /nfs/dbraw/zinc/13/76/94/572137694.db2.gz UJZQBMQZMKFSRV-IJUXTCFMSA-N -2 0 538.461 2.769 40 10 KFCBRL CC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1=CC=CC=C[C@@H]1C(=O)N(c2ccc(S(=O)(=O)[O-])cc2)N=C1C ZINC000256016968 572305091 /nfs/dbraw/zinc/30/50/91/572305091.db2.gz ZYEKPKUEHLUSET-RYXMBWSDSA-N -2 0 570.605 2.980 40 10 KFCBRL O=C1c2c(O)cc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=NNc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c21 ZINC000261109255 572093937 /nfs/dbraw/zinc/09/39/37/572093937.db2.gz HUCRMWBRQRSUCH-UHFFFAOYSA-N -4 0 650.599 2.512 40 10 KFCBRL Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(CCc4ccccc4)C3=O)cc2)n1 ZINC000408526316 572156933 /nfs/dbraw/zinc/15/69/33/572156933.db2.gz AXGHLIPGBUMOCZ-RCCKNPSSSA-N -2 0 520.571 2.511 40 10 KFCBRL CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)[N-]c4nc(C)cc(C)n4)cc3)C2=O)cc1 ZINC000408526439 572157891 /nfs/dbraw/zinc/15/78/91/572157891.db2.gz BZCPTWXLEHNHSQ-KGENOOAVSA-N -2 0 536.570 2.872 40 10 KFCBRL COc1nccnc1[N-]S(=O)(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3cc(C)c(Br)cc3C)C2=O)cc1 ZINC000408530745 572172882 /nfs/dbraw/zinc/17/28/82/572172882.db2.gz JMYCNNMVUUIANS-SFQUDFHCSA-N -2 0 601.439 3.244 40 10 KFCBRL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000408695748 1059557365 /nfs/dbraw/zinc/55/73/65/1059557365.db2.gz YEPHLWDYSVPKMY-NTUHNPAUSA-N -2 0 528.299 2.558 40 10 KFCBRL COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c([O-])c([N+](=O)[O-])c3)C2=O)cc1 ZINC000408740213 1059569495 /nfs/dbraw/zinc/56/94/95/1059569495.db2.gz JHGYGIYZAFXNOT-WUXMJOGZSA-N -2 0 509.212 2.580 40 10 KFCBRL CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c([O-])c([N+](=O)[O-])c3)C2=O)cc1 ZINC000408741172 1059569322 /nfs/dbraw/zinc/56/93/22/1059569322.db2.gz OGGXLIUDAYVZNJ-NTUHNPAUSA-N -2 0 523.239 2.970 40 10 KFCBRL Cc1ccc(-n2c(O)c(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)c(C)c4)C3=O)c(=O)[n-]c2=S)cc1C ZINC000408764410 1059570827 /nfs/dbraw/zinc/57/08/27/1059570827.db2.gz RUPVGAKLBLQLDJ-LPPOOGIUSA-N -2 0 555.410 2.948 40 10 KFCBRL Cc1ccc(-n2c(O)c(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)c(C)c4)C3=O)c(=O)[n-]c2=S)cc1C ZINC000408764411 1059570594 /nfs/dbraw/zinc/57/05/94/1059570594.db2.gz RUPVGAKLBLQLDJ-RNIVLKNTSA-N -2 0 555.410 2.948 40 10 KFCBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000408767793 1059571362 /nfs/dbraw/zinc/57/13/62/1059571362.db2.gz OJAGLNPLPAYJGU-VGOFMYFVSA-N -2 0 536.278 2.738 40 10 KFCBRL O=C([O-])COc1c(I)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1I ZINC000408779813 1059571917 /nfs/dbraw/zinc/57/19/17/1059571917.db2.gz LCNINSGWDQUEOF-QDEBKDIKSA-N -2 0 662.130 2.754 40 10 KFCBRL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)[O-])c(I)c3)C2=O)cc1 ZINC000408787120 1059572137 /nfs/dbraw/zinc/57/21/37/1059572137.db2.gz RSPABFRKTFEFLU-RIYZIHGNSA-N -2 0 506.252 2.729 40 10 KFCBRL Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000408818700 1059574042 /nfs/dbraw/zinc/57/40/42/1059574042.db2.gz QEWSCHGNNGRRQY-DJKKODMXSA-N -3 0 517.450 2.886 40 10 KFCBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)cc(I)c1OCC(=O)[O-] ZINC000408903871 1059017878 /nfs/dbraw/zinc/01/78/78/1059017878.db2.gz AQSAMVIECHQICF-IZZDOVSWSA-N -2 0 540.241 2.569 40 10 KFCBRL COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000408904173 1059018009 /nfs/dbraw/zinc/01/80/09/1059018009.db2.gz FWHACFRQAKCVCC-VGOFMYFVSA-N -2 0 552.346 2.903 40 10 KFCBRL COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3C)C2=O)cc(I)c1OCC(=O)[O-] ZINC000408904196 1059580673 /nfs/dbraw/zinc/58/06/73/1059580673.db2.gz GHDWKVNMZWQULT-NTUHNPAUSA-N -2 0 552.346 2.903 40 10 KFCBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000408904897 1059580529 /nfs/dbraw/zinc/58/05/29/1059580529.db2.gz QDIFSYVPDSSAIT-WLRTZDKTSA-N -2 0 540.241 2.569 40 10 KFCBRL CCOc1ccc(N2C(=O)/C(=C/c3cc(I)c(OCC(=O)[O-])c(OC)c3)C(=O)[N-]C2=S)cc1 ZINC000408905548 1059580565 /nfs/dbraw/zinc/58/05/65/1059580565.db2.gz ZCKHZFULJCKLLJ-OVCLIPMQSA-N -2 0 582.372 2.993 40 10 KFCBRL COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(C)c3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000408905946 1059017837 /nfs/dbraw/zinc/01/78/37/1059017837.db2.gz GMZAVVJIMGYJCY-VGOFMYFVSA-N -2 0 552.346 2.903 40 10 KFCBRL O=C([O-])COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cc1I ZINC000408910554 1059582675 /nfs/dbraw/zinc/58/26/75/1059582675.db2.gz KTUSEIJNUJRMEH-AWNIVKPZSA-N -2 0 510.215 2.560 40 10 KFCBRL COc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000408919613 1059584703 /nfs/dbraw/zinc/58/47/03/1059584703.db2.gz ZBIVBPFWWITDMQ-MLPAPPSSSA-N -2 0 556.309 2.734 40 10 KFCBRL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc(I)c1O ZINC000408942226 1059023055 /nfs/dbraw/zinc/02/30/55/1059023055.db2.gz YGHXCNFKPUJCRX-NTUHNPAUSA-N -2 0 522.251 2.760 40 10 KFCBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc(I)c1OC ZINC000408945605 1059591006 /nfs/dbraw/zinc/59/10/06/1059591006.db2.gz XAYYNPBDLVRIOB-NTUHNPAUSA-N -2 0 522.251 2.673 40 10 KFCBRL O=C([O-])COc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1Br ZINC000408951968 1059598758 /nfs/dbraw/zinc/59/87/58/1059598758.db2.gz NCZIAMRACYSFRO-QDEBKDIKSA-N -2 0 523.679 2.961 40 10 KFCBRL O=C([O-])COc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1I ZINC000408952344 1059597511 /nfs/dbraw/zinc/59/75/11/1059597511.db2.gz NJXWRKTVGDSRFU-QDEBKDIKSA-N -2 0 615.130 2.912 40 10 KFCBRL O=C([O-])COc1c(Br)cc(I)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc3c(c2)OCO3)C1=O ZINC000408953936 1059002760 /nfs/dbraw/zinc/00/27/60/1059002760.db2.gz QOXCWZHWFJKYOH-UUILKARUSA-N -2 0 615.130 2.912 40 10 KFCBRL CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)[O-])c(I)c3)C2=O)cc1 ZINC000408982070 1059028932 /nfs/dbraw/zinc/02/89/32/1059028932.db2.gz FLXBBNQLIFFTGJ-DHDCSXOGSA-N -2 0 520.279 2.983 40 10 KFCBRL CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c(OCC(=O)[O-])c(OC)c3)C2=O)cc1 ZINC000408982892 1059629673 /nfs/dbraw/zinc/62/96/73/1059629673.db2.gz ITPXRDGWFMXJFD-NVNXTCNLSA-N -2 0 550.305 2.992 40 10 KFCBRL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000409040028 1059661554 /nfs/dbraw/zinc/66/15/54/1059661554.db2.gz FGPXPESZFIXWKI-RIYZIHGNSA-N -2 0 536.278 2.820 40 10 KFCBRL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000409043023 1059658136 /nfs/dbraw/zinc/65/81/36/1059658136.db2.gz PDTUIFFFXFJBJC-VGOFMYFVSA-N -2 0 552.277 2.525 40 10 KFCBRL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000409043818 1059658180 /nfs/dbraw/zinc/65/81/80/1059658180.db2.gz ASMOATACMVCGCH-OVCLIPMQSA-N -2 0 566.304 2.828 40 10 KFCBRL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000409043914 1059032506 /nfs/dbraw/zinc/03/25/06/1059032506.db2.gz ADEUADQHXWXHIK-OVCLIPMQSA-N -2 0 519.304 2.986 40 10 KFCBRL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000409044312 1059657229 /nfs/dbraw/zinc/65/72/29/1059657229.db2.gz BDOGBHOHQBEKCN-OVCLIPMQSA-N -2 0 547.314 2.764 40 10 KFCBRL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000409045575 1059655289 /nfs/dbraw/zinc/65/52/89/1059655289.db2.gz ZJINUKCCUQZLJC-MKMNVTDBSA-N -2 0 534.275 2.886 40 10 KFCBRL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(Cl)c1OCC(=O)[O-] ZINC000409045607 1059655379 /nfs/dbraw/zinc/65/53/79/1059655379.db2.gz GPUVELIMPZCFMK-OVCLIPMQSA-N -2 0 502.863 2.655 40 10 KFCBRL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000409045752 1059657468 /nfs/dbraw/zinc/65/74/68/1059657468.db2.gz HPSRPULHTXIEGX-VGOFMYFVSA-N -2 0 581.275 2.728 40 10 KFCBRL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000409046488 1059656015 /nfs/dbraw/zinc/65/60/15/1059656015.db2.gz KWMHWUZWIGZJED-OVCLIPMQSA-N -2 0 594.314 2.606 40 10 KFCBRL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000409046668 1059656103 /nfs/dbraw/zinc/65/61/03/1059656103.db2.gz LEOUXRSIYXRLPT-MKMNVTDBSA-N -2 0 581.275 2.728 40 10 KFCBRL CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(OCC(=O)[O-])c(OC)c3)C2=O)cc1 ZINC000409048112 1059664857 /nfs/dbraw/zinc/66/48/57/1059664857.db2.gz RNNGUCPYGXVHEZ-OVCLIPMQSA-N -2 0 519.304 2.986 40 10 KFCBRL CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c(OCC(=O)[O-])c(OC)c3)C2=O)cc1 ZINC000409053915 1059663621 /nfs/dbraw/zinc/66/36/21/1059663621.db2.gz DOHRGGBOVVULOD-OVCLIPMQSA-N -2 0 566.304 2.828 40 10 KFCBRL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000409056905 1059662636 /nfs/dbraw/zinc/66/26/36/1059662636.db2.gz NKUWGBUIZFUZKG-VGOFMYFVSA-N -2 0 534.275 2.886 40 10 KFCBRL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000409059703 1059667876 /nfs/dbraw/zinc/66/78/76/1059667876.db2.gz XEYSAMVBKOYXGC-VGOFMYFVSA-N -2 0 505.277 2.683 40 10 KFCBRL CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409067614 1059670148 /nfs/dbraw/zinc/67/01/48/1059670148.db2.gz GHPRYWLLAAKPKJ-UHFFFAOYSA-N -2 0 536.278 2.717 40 10 KFCBRL COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(I)c3)C(=O)[N-]C2=S)c(OC)c1 ZINC000409073126 1059033044 /nfs/dbraw/zinc/03/30/44/1059033044.db2.gz VCGODLHEXURNCB-KPKJPENVSA-N -2 0 510.309 2.845 40 10 KFCBRL COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc(I)c1OC ZINC000409189719 1059712635 /nfs/dbraw/zinc/71/26/35/1059712635.db2.gz NJLDQEUPSCNZJH-NTUHNPAUSA-N -2 0 538.319 2.838 40 10 KFCBRL COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc(I)c1O ZINC000409190636 1059035877 /nfs/dbraw/zinc/03/58/77/1059035877.db2.gz UCLCONGBMXFRKK-WUXMJOGZSA-N -2 0 524.292 2.535 40 10 KFCBRL COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1I ZINC000409191542 1059035829 /nfs/dbraw/zinc/03/58/29/1059035829.db2.gz YRWBYRSLKBCAAS-MDWZMJQESA-N -2 0 508.293 2.829 40 10 KFCBRL CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc(I)c1O ZINC000409192377 1059712131 /nfs/dbraw/zinc/71/21/31/1059712131.db2.gz BUJGMNJPMSFXCF-NTUHNPAUSA-N -2 0 538.319 2.925 40 10 KFCBRL O=C([O-])CN1C(=O)/C(=C/c2cc(I)c([O-])c(I)c2)SC1=S ZINC000409329214 1059727194 /nfs/dbraw/zinc/72/71/94/1059727194.db2.gz CEJVFBUEFLTKBO-BAQGIRSFSA-N -2 0 547.133 2.887 40 10 KFCBRL O=C([O-])COc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1Br ZINC000409371749 1059731847 /nfs/dbraw/zinc/73/18/47/1059731847.db2.gz HCURLWNQRROOBX-NYYWCZLTSA-N -2 0 528.109 2.930 40 10 KFCBRL O=C1[N-]C(=O)N(Cc2ccco2)C(=O)/C1=C/c1cc(I)c([O-])c(I)c1 ZINC000409373400 1059731711 /nfs/dbraw/zinc/73/17/11/1059731711.db2.gz RLUVDQDRCNXLAM-ONNFQVAWSA-N -2 0 564.073 2.856 40 10 KFCBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCc1ccc(C(=O)[O-])o1 ZINC000409384461 1059735674 /nfs/dbraw/zinc/73/56/74/1059735674.db2.gz CIKQLKIAYISHOD-LZYBPNLTSA-N -2 0 506.423 2.961 40 10 KFCBRL COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(C)n(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)c3C)C2=O)o1 ZINC000409399896 1059040843 /nfs/dbraw/zinc/04/08/43/1059040843.db2.gz LVIRDDVDQHSMIK-GRSHGNNSSA-N -2 0 507.455 2.963 40 10 KFCBRL COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(I)c1O[C@@H](C)C(=O)[O-] ZINC000409407249 1059743173 /nfs/dbraw/zinc/74/31/73/1059743173.db2.gz LXWIYQYCMDYVAM-KSSSLANASA-N -2 0 508.268 2.613 40 10 KFCBRL COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(I)c1O[C@H](C)C(=O)[O-] ZINC000409407253 1059743091 /nfs/dbraw/zinc/74/30/91/1059743091.db2.gz LXWIYQYCMDYVAM-ZEVOCZHWSA-N -2 0 508.268 2.613 40 10 KFCBRL O=C1c2c(O)cc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=NNc1ccc(Cl)cc1P(=O)([O-])[O-] ZINC000604972773 1059003390 /nfs/dbraw/zinc/00/33/90/1059003390.db2.gz MEAUOUSSRBVKRD-UHFFFAOYSA-N -4 0 538.836 2.616 40 10 KFCBRL