smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4cc(C(=O)[O-])ccc4C)c3C)C(=O)[N-]C2=S)c(OC)c1 ZINC000000681564 551524256 /nfs/dbraw/zinc/52/42/56/551524256.db2.gz BCSJZFNDSFEOQR-JAIQZWGSSA-N -2 0 519.579 4.790 50 10 KJCARL COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4ccc(Cl)c(C(=O)[O-])c4)c3C)C2=O)c(OC)c1 ZINC000001106743 551610070 /nfs/dbraw/zinc/61/00/70/551610070.db2.gz SODPEFMTCVSFJC-GRSHGNNSSA-N -2 0 523.929 4.970 50 10 KJCARL Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000002076391 551750189 /nfs/dbraw/zinc/75/01/89/551750189.db2.gz NVFJBJBGMBUZOC-LICLKQGHSA-N -3 0 558.399 4.629 50 10 KJCARL Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(C)c3C)C2=O)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000002156497 551779740 /nfs/dbraw/zinc/77/97/40/551779740.db2.gz JAKCVDMHCQRPOK-RGVLZGJSSA-N -2 0 507.999 4.894 50 10 KJCARL O=C([O-])c1cc(O)ccc1NC(=O)c1ccc(Oc2ccc(C(=O)Nc3ccc(O)cc3C(=O)[O-])cc2)cc1 ZINC000002190244 551789476 /nfs/dbraw/zinc/78/94/76/551789476.db2.gz MLYFPHZBLPUJRV-UHFFFAOYSA-N -2 0 528.473 4.791 50 10 KJCARL Cc1cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)C2=O)ccc1Br ZINC000002193074 551791318 /nfs/dbraw/zinc/79/13/18/551791318.db2.gz NWXPALITGGDDTF-FYJGNVAPSA-N -2 0 535.350 4.701 50 10 KJCARL CC(C)(C)c1ccc(N2C(=O)/C(=C/c3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)C(=O)[N-]C2=S)cc1 ZINC000002258557 551803617 /nfs/dbraw/zinc/80/36/17/551803617.db2.gz OXNVTIQSCNSKBZ-OVCLIPMQSA-N -2 0 507.395 4.586 50 10 KJCARL CCc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(Cl)c(C(=O)[O-])c4)c3C)C(=O)[N-]C2=S)cc1 ZINC000002730170 552168158 /nfs/dbraw/zinc/16/81/58/552168158.db2.gz TZANZGBCGDHSJH-CIAFOILYSA-N -2 0 507.999 4.839 50 10 KJCARL Cc1c(C)c(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccccc4C(=O)[O-])o3)C2=O)ccc1Br ZINC000002962491 1066218714 /nfs/dbraw/zinc/21/87/14/1066218714.db2.gz LBGLSKKFDOWWGS-GZTJUZNOSA-N -2 0 509.312 4.691 50 10 KJCARL COc1cc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4c(Cl)cc(Cl)cc4Cl)c3=O)cc2)nc(OC)n1 ZINC000004388314 552458501 /nfs/dbraw/zinc/45/85/01/552458501.db2.gz SWPXRRXYZBCPJH-WJDWOHSUSA-N -2 0 597.868 4.973 50 10 KJCARL CC(=Nc1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000006088396 552530074 /nfs/dbraw/zinc/53/00/74/552530074.db2.gz BXLUWNRROLJFHD-XMHGGMMESA-N -2 0 573.582 4.847 50 10 KJCARL CCOc1ccc(OCC)c(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4cccc(C(=O)[O-])c4C)c3C)C2=O)c1 ZINC000008451322 553060770 /nfs/dbraw/zinc/06/07/70/553060770.db2.gz LXOMPEKLTYOVSJ-HYARGMPZSA-N -2 0 531.565 4.565 50 10 KJCARL CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCC(=O)[O-])c(Br)c3)C2=O)cc1 ZINC000008769417 553140583 /nfs/dbraw/zinc/14/05/83/553140583.db2.gz OBWUCTPVFYPNSV-AUWJEWJLSA-N -2 0 507.724 4.635 50 10 KJCARL CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)ccc1O ZINC000008871930 553171860 /nfs/dbraw/zinc/17/18/60/553171860.db2.gz SSUBUAOYOYHRIH-INIZCTEOSA-N -2 0 514.305 4.666 50 10 KJCARL CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)ccc1O ZINC000008871931 553171836 /nfs/dbraw/zinc/17/18/36/553171836.db2.gz SSUBUAOYOYHRIH-MRXNPFEDSA-N -2 0 514.305 4.666 50 10 KJCARL CC(C)(C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)[O-])c(Br)c3)C2=O)cc1 ZINC000008914008 553185692 /nfs/dbraw/zinc/18/56/92/553185692.db2.gz KTGMAWQFCIDFIB-YBEGLDIGSA-N -2 0 501.333 4.717 50 10 KJCARL Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c(C)n1-c1ccc(C(C)(C)C)cc1 ZINC000009264720 553229513 /nfs/dbraw/zinc/22/95/13/553229513.db2.gz GRULHIJSYZFBDK-HAHDFKILSA-N -2 0 501.608 4.921 50 10 KJCARL CCCCc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4cccc(C(=O)[O-])c4)c3C)C(=O)[N-]C2=S)cc1 ZINC000009295818 553235658 /nfs/dbraw/zinc/23/56/58/553235658.db2.gz JUXOEWUQPKOOTE-JLPGSUDCSA-N -2 0 501.608 4.966 50 10 KJCARL CCCCc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(C(=O)[O-])cc4)c3C)C(=O)[N-]C2=S)cc1 ZINC000009311130 553239327 /nfs/dbraw/zinc/23/93/27/553239327.db2.gz NJWOLONOGCZQOL-JLPGSUDCSA-N -2 0 501.608 4.966 50 10 KJCARL CC(C)(C)c1ccc(N2C(=O)/C(=C\c3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)C(=O)[N-]C2=S)cc1 ZINC000009311142 553239307 /nfs/dbraw/zinc/23/93/07/553239307.db2.gz OXNVTIQSCNSKBZ-NVNXTCNLSA-N -2 0 507.395 4.586 50 10 KJCARL Cc1cc(Br)ccc1N1C(=O)/C(=C\c2ccc(-c3ccccc3C(=O)[O-])o2)C(=O)[N-]C1=S ZINC000009311380 553239432 /nfs/dbraw/zinc/23/94/32/553239432.db2.gz YHGHITWCAIJHOP-BOPFTXTBSA-N -2 0 511.353 4.547 50 10 KJCARL O=C([O-])c1cccc(COc2ccc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)cc2Cl)c1 ZINC000009891808 553314426 /nfs/dbraw/zinc/31/44/26/553314426.db2.gz MJMNBLCVIQMEIL-YBFXNURJSA-N -2 0 511.317 4.937 50 10 KJCARL CCOc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cc(C)n(-c3ccc(Cl)c(C(=O)[O-])c3)c2C)C1=O ZINC000009934787 553318189 /nfs/dbraw/zinc/31/81/89/553318189.db2.gz UIMZVCBOOXPDTB-XDHOZWIPSA-N -2 0 507.930 4.511 50 10 KJCARL Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(F)c(Cl)c3)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1C ZINC000012363199 553359453 /nfs/dbraw/zinc/35/94/53/553359453.db2.gz WVQQOQWXDVGXPQ-VCHYOVAHSA-N -2 0 511.962 4.725 50 10 KJCARL Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3C)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1C ZINC000012466843 553367502 /nfs/dbraw/zinc/36/75/02/553367502.db2.gz JQSCAQKLWAYXRY-XDHOZWIPSA-N -2 0 507.999 4.894 50 10 KJCARL COc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3C)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000015012461 553525535 /nfs/dbraw/zinc/52/55/35/553525535.db2.gz WABFLERBAUGCMM-MOSHPQCFSA-N -2 0 502.548 4.952 50 10 KJCARL COc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000015767604 553536080 /nfs/dbraw/zinc/53/60/80/553536080.db2.gz SVMVUBXRVDWDAD-PDGQHHTCSA-N -2 0 506.511 4.783 50 10 KJCARL CCSc1nnc(-c2cc(Br)ccc2N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)c(=O)[n-]1 ZINC000015962496 553546879 /nfs/dbraw/zinc/54/68/79/553546879.db2.gz DUEFPDPLOJSIBI-SFQUDFHCSA-N -2 0 511.405 4.837 50 10 KJCARL Cc1cc(Br)ccc1N1C(=O)/C(=C/c2ccc(-c3ccccc3C(=O)[O-])o2)C(=O)[N-]C1=S ZINC000022135435 553727095 /nfs/dbraw/zinc/72/70/95/553727095.db2.gz YHGHITWCAIJHOP-GZTJUZNOSA-N -2 0 511.353 4.547 50 10 KJCARL COc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3C)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000032666732 553872805 /nfs/dbraw/zinc/87/28/05/553872805.db2.gz WABFLERBAUGCMM-DEDYPNTBSA-N -2 0 502.548 4.952 50 10 KJCARL CCOc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4cccc(C(=O)[O-])c4)c(OC)c3)C2=O)c1 ZINC000033149454 553911426 /nfs/dbraw/zinc/91/14/26/553911426.db2.gz QCZLNUHMHQBOSB-LPYMAVHISA-N -2 0 516.506 4.878 50 10 KJCARL O=C([O-])c1cccc(N2N=C(C(F)(F)F)/C(=C/c3cc(Br)c([O-])c(Br)c3)C2=O)c1 ZINC000033353941 553927547 /nfs/dbraw/zinc/92/75/47/553927547.db2.gz BDGKRRGVOMGZHW-WCIBSUBMSA-N -2 0 534.082 4.964 50 10 KJCARL Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000038142897 554265438 /nfs/dbraw/zinc/26/54/38/554265438.db2.gz JUNFRSFJSYNDNS-RGVLZGJSSA-N -3 0 552.337 4.760 50 10 KJCARL Cc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccc(O)cc1Cl ZINC000038168991 554273951 /nfs/dbraw/zinc/27/39/51/554273951.db2.gz PLKOXQZTBOJFDP-PWKIUMOWSA-N -2 0 500.920 4.960 50 10 KJCARL Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c([O-])c(I)c3)C2=O)c1 ZINC000038216495 554274401 /nfs/dbraw/zinc/27/44/01/554274401.db2.gz IZLOCMCQWZHOBK-AWNIVKPZSA-N -2 0 541.139 4.883 50 10 KJCARL Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000043012753 554297141 /nfs/dbraw/zinc/29/71/41/554297141.db2.gz OETUITNROQBFTH-JAIQZWGSSA-N -3 0 523.954 4.816 50 10 KJCARL Cc1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000043071364 554297369 /nfs/dbraw/zinc/29/73/69/554297369.db2.gz JICUQZNLMIVTEY-JMIUGGIZSA-N -3 0 523.954 4.816 50 10 KJCARL CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c([O-])c(I)c3)C2=O)cc1 ZINC000053226051 554330009 /nfs/dbraw/zinc/33/00/09/554330009.db2.gz GFWMLTLNSUMCRK-NTUHNPAUSA-N -2 0 557.138 4.665 50 10 KJCARL Cc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)[O-])cc3c2C(=O)C(=NNc2ccccc2)C(S(=O)(=O)[O-])=C3)cc1 ZINC000078243666 553665386 /nfs/dbraw/zinc/66/53/86/553665386.db2.gz HLKZQPNLIIVOFX-OCOZRVBESA-N -3 0 577.618 4.563 50 10 KJCARL O=S(=O)([O-])c1ccccc1N=Nc1c(O)c2ccc(Nc3nc(Cl)nc(Cl)n3)cc2cc1S(=O)(=O)[O-] ZINC000097943439 553768687 /nfs/dbraw/zinc/76/86/87/553768687.db2.gz PXAHDGWGMUDBSR-CYYJNZCTSA-N -2 0 571.380 4.690 50 10 KJCARL CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c([O-])c(I)c3)C2=O)cc1 ZINC000097957708 553847644 /nfs/dbraw/zinc/84/76/44/553847644.db2.gz WUOCKIPBLXCWCW-NTUHNPAUSA-N -2 0 604.138 4.507 50 10 KJCARL COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000097960511 553871991 /nfs/dbraw/zinc/87/19/91/553871991.db2.gz RGXPDYJOJPTGOP-QGMBQPNBSA-N -2 0 550.907 4.861 50 10 KJCARL O=C([O-])c1ccc(COc2ccc(Br)cc2C=C2C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1 ZINC000097960512 553871943 /nfs/dbraw/zinc/87/19/43/553871943.db2.gz JMEGGAPTSWGCBN-VXLYETTFSA-N -2 0 565.332 4.962 50 10 KJCARL Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000097960538 553872351 /nfs/dbraw/zinc/87/23/51/553872351.db2.gz JUNFRSFJSYNDNS-JAIQZWGSSA-N -3 0 552.337 4.760 50 10 KJCARL O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1cc(I)c([O-])c(I)c1 ZINC000097960590 553872596 /nfs/dbraw/zinc/87/25/96/553872596.db2.gz XFDLODIXHDSPMN-WZUFQYTHSA-N -2 0 638.981 4.871 50 10 KJCARL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(OCC(=O)[O-])c(I)c3)C2=O)cc1Cl ZINC000097960592 553873054 /nfs/dbraw/zinc/87/30/54/553873054.db2.gz INKSCZVIKXNBFB-QCDXTXTGSA-N -2 0 619.593 4.986 50 10 KJCARL CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000097960593 553873046 /nfs/dbraw/zinc/87/30/46/553873046.db2.gz BNCSZYYFFLQEBM-NSIKDUERSA-N -2 0 537.750 4.780 50 10 KJCARL CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000097960594 553873024 /nfs/dbraw/zinc/87/30/24/553873024.db2.gz LGUDEPYKYUMWAK-NSIKDUERSA-N -2 0 584.750 4.622 50 10 KJCARL CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c([O-])c(I)c3)C2=O)cc1 ZINC000097960595 553873060 /nfs/dbraw/zinc/87/30/60/553873060.db2.gz WSTPZUJMIGJLDS-QPEQYQDCSA-N -2 0 588.139 4.671 50 10 KJCARL O=C1[N-]C(=O)N(c2cccc(Br)c2)C(=O)C1=Cc1cc(I)c([O-])c(I)c1 ZINC000097960611 553873013 /nfs/dbraw/zinc/87/30/13/553873013.db2.gz HEDYSQFXIPUIKB-WCIBSUBMSA-N -2 0 638.981 4.871 50 10 KJCARL CCOc1ccc(N2C(=O)C(=Cc3cc(Br)c(OCC(=O)[O-])c(Br)c3)C(=O)[N-]C2=S)cc1 ZINC000097960860 553873684 /nfs/dbraw/zinc/87/36/84/553873684.db2.gz SDZMQYJEBCOAMM-AUWJEWJLSA-N -2 0 584.242 4.745 50 10 KJCARL CCc1ccc(N2C(=O)C(=Cc3cc(I)c(OCC(=O)[O-])c(I)c3)C(=O)[N-]C2=S)cc1 ZINC000097960862 553874072 /nfs/dbraw/zinc/87/40/72/553874072.db2.gz UIVZZPRKSAROBZ-VGOFMYFVSA-N -2 0 662.243 4.593 50 10 KJCARL O=C([O-])COc1c(Cl)cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1Cl ZINC000097960900 553874083 /nfs/dbraw/zinc/87/40/83/553874083.db2.gz SULOUBWFZVRCDS-XGICHPGQSA-N -2 0 530.183 4.891 50 10 KJCARL COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c(Br)cc1OCc1ccc(C(=O)[O-])cc1 ZINC000097961102 553875396 /nfs/dbraw/zinc/87/53/96/553875396.db2.gz ANFOLQUGOKDFHR-QGMBQPNBSA-N -2 0 595.358 4.970 50 10 KJCARL COC(=O)C[C@@H](c1ccc(-c2ccc(C(=O)[O-])cc2)o1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971863 553963450 /nfs/dbraw/zinc/96/34/50/553963450.db2.gz KKTYYSYVPYMWLC-INIZCTEOSA-N -2 0 574.494 4.641 50 10 biogenic KJCARL COC(=O)C[C@H](c1ccc(-c2ccc(C(=O)[O-])cc2)o1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971864 553963575 /nfs/dbraw/zinc/96/35/75/553963575.db2.gz KKTYYSYVPYMWLC-MRXNPFEDSA-N -2 0 574.494 4.641 50 10 biogenic KJCARL COC(=O)C[C@@H](c1ccc(-c2cccc(C(=O)[O-])c2)o1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097972051 553965333 /nfs/dbraw/zinc/96/53/33/553965333.db2.gz XWADIHYPVCFNQW-INIZCTEOSA-N -2 0 574.494 4.641 50 10 biogenic KJCARL COC(=O)C[C@H](c1ccc(-c2cccc(C(=O)[O-])c2)o1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097972052 553965324 /nfs/dbraw/zinc/96/53/24/553965324.db2.gz XWADIHYPVCFNQW-MRXNPFEDSA-N -2 0 574.494 4.641 50 10 biogenic KJCARL CCc1nnc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4cccc5ccccc54)c3=O)cc2)s1 ZINC000098087319 554176818 /nfs/dbraw/zinc/17/68/18/554176818.db2.gz UGVTUOHVWXALPO-RCCKNPSSSA-N -2 0 518.624 4.773 50 10 KJCARL O=C1c2c(cc(S(=O)(=O)[O-])cc2Nc2nc(Cl)nc(Cl)n2)C=C(S(=O)(=O)[O-])C1=NNc1ccccc1 ZINC000100050053 554194301 /nfs/dbraw/zinc/19/43/01/554194301.db2.gz ZJUUTHDAOGJGDU-CYYJNZCTSA-N -2 0 571.380 4.690 50 10 in-vitro KJCARL Cc1cc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCc3ccc(C(=O)[O-])cc3)C2=O)ccc1Br ZINC000100100984 554219884 /nfs/dbraw/zinc/21/98/84/554219884.db2.gz RTCYHPCZYVCGSQ-DEDYPNTBSA-N -2 0 535.350 4.701 50 10 KJCARL Cc1cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)C2=O)ccc1Br ZINC000100100994 554219868 /nfs/dbraw/zinc/21/98/68/554219868.db2.gz NWXPALITGGDDTF-BKUYFWCQSA-N -2 0 535.350 4.701 50 10 KJCARL Cc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C(=O)[N-]C2=S)cc1 ZINC000100137577 554226936 /nfs/dbraw/zinc/22/69/36/554226936.db2.gz WVRMOWYCCGNBQY-UDWIEESQSA-N -2 0 551.418 4.866 50 10 KJCARL CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C2=O)cc1 ZINC000100159850 554234008 /nfs/dbraw/zinc/23/40/08/554234008.db2.gz GAKNSHXKUDPMAL-FYJGNVAPSA-N -2 0 549.377 4.955 50 10 KJCARL O=C1[N-]N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\c1ccc(-c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)o1 ZINC000100166373 554236827 /nfs/dbraw/zinc/23/68/27/554236827.db2.gz LAJGHIFJDGJPAX-UYRXBGFRSA-N -2 0 560.535 4.684 50 10 KJCARL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C2=O)cc1 ZINC000100205781 554248038 /nfs/dbraw/zinc/24/80/38/554248038.db2.gz MNEFXOZVPGEMJX-UDWIEESQSA-N -2 0 535.350 4.701 50 10 KJCARL O=C([O-])c1ccc(COc2ccc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)cc2Br)cc1 ZINC000100215893 554250273 /nfs/dbraw/zinc/25/02/73/554250273.db2.gz SJZJAFPPQWCJBW-YBFXNURJSA-N -2 0 539.313 4.532 50 10 KJCARL COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)C2=O)cc1 ZINC000100215913 554250262 /nfs/dbraw/zinc/25/02/62/554250262.db2.gz INMLIXLXCJAWBW-VXLYETTFSA-N -2 0 541.343 4.946 50 10 KJCARL Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1N=Nc1ccc(C)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000100228772 554254404 /nfs/dbraw/zinc/25/44/04/554254404.db2.gz RBFLSHFAZGUMFR-OCOZRVBESA-N -2 0 527.584 4.658 50 10 KJCARL CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C2=O)cc1 ZINC000100235778 554258364 /nfs/dbraw/zinc/25/83/64/554258364.db2.gz ARVGCKWSPSXTML-FYJGNVAPSA-N -2 0 565.376 4.791 50 10 KJCARL CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C(=O)[N-]C2=S)cc1 ZINC000100241468 554260542 /nfs/dbraw/zinc/26/05/42/554260542.db2.gz IEPTXARKMWNQQL-FYJGNVAPSA-N -2 0 581.444 4.956 50 10 KJCARL COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000100312600 554301554 /nfs/dbraw/zinc/30/15/54/554301554.db2.gz WANDIGSXSAGRBJ-UDWIEESQSA-N -2 0 567.417 4.566 50 10 KJCARL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4cccc(Cl)c4)C3=O)o2)c1 ZINC000100343063 554328558 /nfs/dbraw/zinc/32/85/58/554328558.db2.gz FRCGGCDFLHMGIH-VXLYETTFSA-N -2 0 526.910 4.671 50 10 KJCARL COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)C2=O)cc1 ZINC000100345121 554329923 /nfs/dbraw/zinc/32/99/23/554329923.db2.gz INMLIXLXCJAWBW-GRSHGNNSSA-N -2 0 541.343 4.946 50 10 KJCARL COc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C(=O)[N-]C2=S)cc1 ZINC000100345562 554329860 /nfs/dbraw/zinc/32/98/60/554329860.db2.gz QBIILGHKBPEKHC-UDWIEESQSA-N -2 0 567.417 4.566 50 10 KJCARL COc1cc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4c(Cl)cc(Cl)cc4Cl)c3=O)cc2)nc(OC)n1 ZINC000100374195 554358800 /nfs/dbraw/zinc/35/88/00/554358800.db2.gz SWPXRRXYZBCPJH-LFIBNONCSA-N -2 0 597.868 4.973 50 10 KJCARL O=C([O-])c1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=S)N(c4ccc(Br)cc4)C3=O)o2)cc1Cl ZINC000100441707 554393699 /nfs/dbraw/zinc/39/36/99/554393699.db2.gz YAMRNIPNQLBZFA-MHWRWJLKSA-N -2 0 531.771 4.892 50 10 KJCARL O=C([O-])c1ccc(COc2ccc(/C=C3\C(=O)[N-]C(=S)N(c4ccc(F)cc4)C3=O)cc2Br)cc1 ZINC000100444598 554394003 /nfs/dbraw/zinc/39/40/03/554394003.db2.gz PPRLJROEFKLDRZ-YBFXNURJSA-N -2 0 555.381 4.697 50 10 KJCARL O=C([O-])c1ccc(COc2ccc(/C=C3\C(=O)[N-]C(=S)N(c4ccccc4)C3=O)cc2Br)cc1 ZINC000100444605 554393982 /nfs/dbraw/zinc/39/39/82/554393982.db2.gz BFSJDJHRGALBQC-XDHOZWIPSA-N -2 0 537.391 4.558 50 10 KJCARL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000100573940 554422528 /nfs/dbraw/zinc/42/25/28/554422528.db2.gz YDTOVDGYXCSYRP-HZHRSRAPSA-N -2 0 528.561 4.936 50 10 KJCARL COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000100649276 554436769 /nfs/dbraw/zinc/43/67/69/554436769.db2.gz STHXXHHMALVKOC-RGVLZGJSSA-N -2 0 567.417 4.566 50 10 KJCARL Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1N=Nc1ccc(C)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000101125982 554645163 /nfs/dbraw/zinc/64/51/63/554645163.db2.gz RBFLSHFAZGUMFR-IZHYLOQSSA-N -2 0 527.584 4.658 50 10 KJCARL O=C([O-])c1ccc(COc2ccc(/C=C3\C(=O)[N-]C(=S)N(c4ccc(F)cc4)C3=O)cc2I)cc1 ZINC000101729141 554833208 /nfs/dbraw/zinc/83/32/08/554833208.db2.gz ABFWUOUESRVHCP-YBFXNURJSA-N -2 0 602.381 4.539 50 10 KJCARL Cc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccc(O)cc1Cl ZINC000102151662 554889618 /nfs/dbraw/zinc/88/96/18/554889618.db2.gz PLKOXQZTBOJFDP-JOWZZTKRSA-N -2 0 500.920 4.960 50 10 KJCARL Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C1(c2c(C)[n-]n(-c3ccc(C)cc3)c2=O)C(=O)c2ccccc2C1=O ZINC000102835835 555079951 /nfs/dbraw/zinc/07/99/51/555079951.db2.gz RZEYGJCDBOYXQR-UHFFFAOYSA-N -2 0 518.573 4.656 50 10 KJCARL O=C1c2ccccc2-c2nc(-c3cccc(S(=O)(=O)[O-])c3)nc3ccc(Nc4ccc(S(=O)(=O)[O-])cc4)c1c32 ZINC000104012287 571371264 /nfs/dbraw/zinc/37/12/64/571371264.db2.gz VHDFMAJWYRZDNJ-UHFFFAOYSA-N -2 0 559.581 4.745 50 10 KJCARL COC(=O)C[C@H](c1ccc(-c2ccccc2C(=O)[O-])o1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000108448255 571424072 /nfs/dbraw/zinc/42/40/72/571424072.db2.gz LTAQIXPFPPJWNL-MRXNPFEDSA-N -2 0 574.494 4.641 50 10 biogenic KJCARL COC(=O)C[C@@H](c1ccc(-c2ccccc2C(=O)[O-])o1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000108448257 571424037 /nfs/dbraw/zinc/42/40/37/571424037.db2.gz LTAQIXPFPPJWNL-INIZCTEOSA-N -2 0 574.494 4.641 50 10 biogenic KJCARL O=C([O-])c1ccc(-c2ccc([C@@H]3CC(=O)Oc4cc([O-])c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)o2)cc1 ZINC000108448844 571424605 /nfs/dbraw/zinc/42/46/05/571424605.db2.gz SIAPZMHOVZCKQN-HNNXBMFYSA-N -2 0 542.452 4.682 50 10 biogenic KJCARL O=C([O-])c1ccc(-c2ccc([C@H]3CC(=O)Oc4cc([O-])c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)o2)cc1 ZINC000108448845 571424589 /nfs/dbraw/zinc/42/45/89/571424589.db2.gz SIAPZMHOVZCKQN-OAHLLOKOSA-N -2 0 542.452 4.682 50 10 biogenic KJCARL O=C([O-])c1cccc(-c2ccc([C@@H]3CC(=O)Oc4cc([O-])c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)o2)c1 ZINC000108451330 571425723 /nfs/dbraw/zinc/42/57/23/571425723.db2.gz SPBIGAKSKGYXBN-HNNXBMFYSA-N -2 0 542.452 4.682 50 10 biogenic KJCARL O=C([O-])c1cccc(-c2ccc([C@H]3CC(=O)Oc4cc([O-])c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)o2)c1 ZINC000108451331 571425631 /nfs/dbraw/zinc/42/56/31/571425631.db2.gz SPBIGAKSKGYXBN-OAHLLOKOSA-N -2 0 542.452 4.682 50 10 biogenic KJCARL CC(=O)Nc1ccc(NN=C2C(=O)c3c(cc(S(=O)(=O)[O-])cc3[N-]S(=O)(=O)c3ccc(C)cc3)C=C2S(=O)(=O)[O-])cc1 ZINC000150346114 571460286 /nfs/dbraw/zinc/46/02/86/571460286.db2.gz PMYOTWQKVRFARG-BYYHNAKLSA-N -3 0 634.670 4.522 50 10 KJCARL O=C([O-])c1ccc(COc2c(I)cc(/C=C3\C(=O)[N-]C(=O)N(c4ccccc4)C3=O)cc2I)cc1 ZINC000150381581 571467122 /nfs/dbraw/zinc/46/71/22/571467122.db2.gz LKHGRLYTSRKTJS-VCHYOVAHSA-N -2 0 694.219 4.839 50 10 KJCARL COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c(OCc4ccc(C(=O)[O-])cc4)c(I)c3)C2=O)cc1 ZINC000150491672 571517256 /nfs/dbraw/zinc/51/72/56/571517256.db2.gz XPFHYAXMOPABAK-GRSHGNNSSA-N -2 0 724.245 4.848 50 10 KJCARL O=C1N=C(N2CCN(C3=NC(=O)/C(=C/c4cc(Br)ccc4O)S3)CC2)S/C1=C/c1cc(Br)ccc1O ZINC000150572096 571521276 /nfs/dbraw/zinc/52/12/76/571521276.db2.gz MCIHGUMGUPHEBV-UHWBUFEVSA-N -2 0 650.374 4.881 50 10 KJCARL O=C1N=C(N2CCN(C3=NC(=O)/C(=C\c4cc(Br)ccc4O)S3)CC2)S/C1=C/c1cc(Br)ccc1O ZINC000150572098 571521358 /nfs/dbraw/zinc/52/13/58/571521358.db2.gz MCIHGUMGUPHEBV-AYKLPDECSA-N -2 0 650.374 4.881 50 10 KJCARL O=c1c(=NNc2cc([N+](=O)[O-])ccc2[O-])c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(=NNc3cc([N+](=O)[O-])ccc3[O-])c(=O)c1=2 ZINC000169715607 571559264 /nfs/dbraw/zinc/55/92/64/571559264.db2.gz IBUQSYBHODCIAE-OGGGYYITSA-N -4 0 650.516 4.803 50 10 KJCARL O=C1c2c(O)c(NN=C3C=C(Cl)C=C(S(=O)(=O)[O-])C3=O)c(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=NNc1cc(Cl)cc(S(=O)(=O)[O-])c1O ZINC000169730947 571559800 /nfs/dbraw/zinc/55/98/00/571559800.db2.gz XDNFKABIVXQRES-NBHCHVEOSA-N -4 0 789.540 4.787 50 10 KJCARL COC1=CC(=NN=C2C(=O)c3c(O)cc(S(=O)(=O)[O-])cc3C=C2S(=O)(=O)[O-])C(C)=CC1=NNc1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O ZINC000225105403 571647732 /nfs/dbraw/zinc/64/77/32/571647732.db2.gz BCYPBMFLUDSDMI-RRPBDJRISA-N -4 0 813.779 4.827 50 10 KJCARL COc1cc(NN=C2C(=O)c3c(O)cc(S(=O)(=O)[O-])cc3C=C2S(=O)(=O)[O-])c(C)cc1N=Nc1c(O)c2c(N)cc(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-] ZINC000225105462 571647708 /nfs/dbraw/zinc/64/77/08/571647708.db2.gz OCVKAJULRQBIEK-RRPBDJRISA-N -4 0 813.779 4.827 50 10 KJCARL Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1N=Nc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000257345428 1066488887 /nfs/dbraw/zinc/48/88/87/1066488887.db2.gz ARCFLLTXXLHMHH-UHFFFAOYSA-N -2 0 528.568 4.625 50 10 KJCARL Nc1c(N=Nc2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(S(=O)(=O)[O-])cc3)c(O)c12 ZINC000257347763 572320964 /nfs/dbraw/zinc/32/09/64/572320964.db2.gz TWXYZBYSOWJDEU-UHFFFAOYSA-N -3 0 652.601 4.607 50 10 KJCARL O=[N+]([O-])c1ccc(NN=Nc2ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)cc2)c(S(=O)(=O)[O-])c1 ZINC000261492809 572110954 /nfs/dbraw/zinc/11/09/54/572110954.db2.gz DZSZDLBCFFQYMH-UHFFFAOYSA-N -2 0 506.478 4.614 50 10 KJCARL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409065114 1066226762 /nfs/dbraw/zinc/22/67/62/1066226762.db2.gz GFRMMIUVOFBSME-CPNJWEJPSA-N -2 0 520.925 4.682 50 10 KJCARL