smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(-c2cc(C3CC3)nc3sc(C(=O)[O-])c(N)c32)cc1 ZINC000022064138 1020929802 /nfs/dbraw/zinc/92/98/02/1020929802.db2.gz UIWJSJRCYRJTGZ-UHFFFAOYSA-N -1 0 340.404 4.130 50 10 EICARM COc1ccccc1-n1c(CCC(=O)[O-])ccc1-c1cccs1 ZINC000000205058 201448506 /nfs/dbraw/zinc/44/85/06/201448506.db2.gz GBSMPTZOOLOXPY-UHFFFAOYSA-N -1 0 327.405 4.232 50 10 EICARM O=C([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1[N+](=O)[O-])N2 ZINC000229851071 242208986 /nfs/dbraw/zinc/20/89/86/242208986.db2.gz GHKHTCDNBJXQBZ-SNUQEOBHSA-N -1 0 336.347 4.120 50 10 EICARM O=C([N-][C@@H](c1ccccc1)c1c(O)ccc2ccccc21)C(F)(F)F ZINC000000123746 563235890 /nfs/dbraw/zinc/23/58/90/563235890.db2.gz FXDVXIHUTSMGQI-KRWDZBQOSA-N -1 0 345.320 4.313 50 10 EICARM CC(=O)Oc1ccc([C@@H]2Nc3c(C(=O)[O-])cccc3[C@@H]3C=CC[C@@H]32)cc1 ZINC000000453918 563322699 /nfs/dbraw/zinc/32/26/99/563322699.db2.gz NPEBQWLSFUFZTE-GJYPPUQNSA-N -1 0 349.386 4.137 50 10 EICARM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1cc(Cl)ccc1O ZINC000015134058 563778795 /nfs/dbraw/zinc/77/87/95/563778795.db2.gz VYYAVKNXPMIXIP-GDNBJRDFSA-N -1 0 341.798 4.073 50 10 EICARM CC(=O)Oc1ccc([C@@H]2Nc3c(C(=O)[O-])cccc3[C@@H]3C=CC[C@H]32)cc1 ZINC000015836970 563794399 /nfs/dbraw/zinc/79/43/99/563794399.db2.gz NPEBQWLSFUFZTE-MDZRGWNJSA-N -1 0 349.386 4.137 50 10 EICARM Cc1ccc(NC=C2C(=O)N(c3ccccc3)N=C2C(F)(F)F)cc1 ZINC000100942900 563982886 /nfs/dbraw/zinc/98/28/86/563982886.db2.gz RAHHNLDXZDVIQD-PTNGSMBKSA-N -1 0 345.324 4.256 50 10 EICARM Oc1ccccc1C1=NN2[C@H](C1)c1ccccc1O[C@@H]2c1ccccn1 ZINC000102907250 564020936 /nfs/dbraw/zinc/02/09/36/564020936.db2.gz QBBSAYXIDJBUOZ-WIYYLYMNSA-N -1 0 343.386 4.030 50 10 EICARM COc1cc(Cl)ccc1N=Nc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000008385500 563628992 /nfs/dbraw/zinc/62/89/92/563628992.db2.gz CNCDJPAVQYQMIY-ZBBYCGENSA-N -1 0 342.786 4.224 50 10 EICARM O=C([O-])CCc1ccc(-c2ccc(F)cc2)n1-c1ccccc1O ZINC000004675257 563963678 /nfs/dbraw/zinc/96/36/78/563963678.db2.gz YFJJDRUZTYULMQ-UHFFFAOYSA-N -1 0 325.339 4.006 50 10 EICARM O=C([O-])c1cccc2c1N[C@H](c1ccccc1[N+](=O)[O-])[C@H]1CC=C[C@H]21 ZINC000004132681 564063292 /nfs/dbraw/zinc/06/32/92/564063292.db2.gz OOTILHHLBMVKCX-PRXAMGSTSA-N -1 0 336.347 4.120 50 10 EICARM CC1=NN(c2cccc(C(=O)[O-])c2)C(=O)/C1=C\c1ccc(C(C)C)cc1 ZINC000005046297 1025234023 /nfs/dbraw/zinc/23/40/23/1025234023.db2.gz OQWBPRXDTIGIJJ-ODLFYWEKSA-N -1 0 348.402 4.314 50 10 EICARM Nc1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)c2ccccc12 ZINC000004365602 210180353 /nfs/dbraw/zinc/18/03/53/210180353.db2.gz OOXOSYJUYWJBFW-VHEBQXMUSA-N -1 0 327.365 4.084 50 10 EICARM O=C([O-])[C@H]1CCCN1C(=O)Nc1ccc(/N=N/c2ccccc2)cc1 ZINC000045221983 202547114 /nfs/dbraw/zinc/54/71/14/202547114.db2.gz UEUNYSDAPYUZKG-FVGNFYTDSA-N -1 0 338.367 4.183 50 10 EICARM O=C1c2ccccc2N[C@@H](c2cc(Cl)cc(Cl)c2[O-])N1C1CC1 ZINC000007886190 564124422 /nfs/dbraw/zinc/12/44/22/564124422.db2.gz OYEWFPLDUAYVSQ-MRXNPFEDSA-N -1 0 349.217 4.428 50 10 EICARM Nc1c(C(=O)[O-])sc2nc(-c3ccccc3)cc(C(F)(F)F)c12 ZINC000000105397 201435303 /nfs/dbraw/zinc/43/53/03/201435303.db2.gz MKXSKSYKJNXBGH-UHFFFAOYSA-N -1 0 338.310 4.263 50 10 EICARM Oc1ccccc1C1=NN2[C@H](C1)c1ccccc1O[C@@H]2c1ccncc1 ZINC000102907243 204055078 /nfs/dbraw/zinc/05/50/78/204055078.db2.gz PFAGYMBTGNNLCN-WIYYLYMNSA-N -1 0 343.386 4.030 50 10 EICARM CCc1sc([N-]S(=O)(=O)c2ccccc2)nc1-c1ccccc1 ZINC000000464052 563327913 /nfs/dbraw/zinc/32/79/13/563327913.db2.gz SDCLFLTWAKZNFS-UHFFFAOYSA-N -1 0 344.461 4.173 50 10 EICARM [O-]c1c(Cl)cc(Cl)cc1CN1CCN(c2ccccc2)CC1 ZINC000004981012 563919006 /nfs/dbraw/zinc/91/90/06/563919006.db2.gz WJUKWHSYVWDXQU-UHFFFAOYSA-N -1 0 337.250 4.021 50 10 EICARM O=C([O-])c1ccc([N+](=O)[O-])c2c1N[C@H](c1ccccc1)[C@@H]1CC=C[C@@H]21 ZINC000013634775 563930961 /nfs/dbraw/zinc/93/09/61/563930961.db2.gz PGPYRHJVANSWEO-PBFPGSCMSA-N -1 0 336.347 4.120 50 10 EICARM O=C([O-])c1ccc([N+](=O)[O-])c2c1N[C@H](c1ccccc1)[C@@H]1CC=C[C@H]21 ZINC000004859594 563992114 /nfs/dbraw/zinc/99/21/14/563992114.db2.gz PGPYRHJVANSWEO-OGHNNQOOSA-N -1 0 336.347 4.120 50 10 EICARM O=C1c2ccccc2N[C@H](c2cc(Cl)cc(Cl)c2[O-])N1C1CC1 ZINC000007886191 564124402 /nfs/dbraw/zinc/12/44/02/564124402.db2.gz OYEWFPLDUAYVSQ-INIZCTEOSA-N -1 0 349.217 4.428 50 10 EICARM Oc1ccccc1C1=NN2[C@@H](C1)c1ccccc1O[C@H]2c1ccccn1 ZINC000010215187 564175123 /nfs/dbraw/zinc/17/51/23/564175123.db2.gz QBBSAYXIDJBUOZ-RXVVDRJESA-N -1 0 343.386 4.030 50 10 EICARM O=C([O-])CCc1ccc(-c2ccccc2)n1-c1ccc([N+](=O)[O-])cc1 ZINC000000451476 201475313 /nfs/dbraw/zinc/47/53/13/201475313.db2.gz WCZWWFPEXQMGTN-UHFFFAOYSA-N -1 0 336.347 4.070 50 10 EICARM O=C([O-])c1ccc([C@@H]2Nc3c(F)cc(F)cc3[C@H]3C=CC[C@@H]32)cc1 ZINC000004223043 201594165 /nfs/dbraw/zinc/59/41/65/201594165.db2.gz DQSILZGBKAYAAI-ZQIUZPCESA-N -1 0 327.330 4.490 50 10 EICARM O=C([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2 ZINC000101832858 204024674 /nfs/dbraw/zinc/02/46/74/204024674.db2.gz LHSUTBGPVJHKPC-VKJFTORMSA-N -1 0 336.347 4.120 50 10 EICARM Oc1ccccc1C1=NN2[C@@H](C1)c1ccccc1O[C@@H]2c1cccnc1 ZINC000102907244 204054861 /nfs/dbraw/zinc/05/48/61/204054861.db2.gz DHHNXUPNZRIEQV-GHTZIAJQSA-N -1 0 343.386 4.030 50 10 EICARM CC(=O)c1ccc(-n2c(CCC(=O)[O-])ccc2-c2cccs2)cc1 ZINC000000470506 563330853 /nfs/dbraw/zinc/33/08/53/563330853.db2.gz VXZLRFFNODAIOP-UHFFFAOYSA-N -1 0 339.416 4.426 50 10 EICARM CC(=O)c1cccc(-n2c(CCC(=O)[O-])ccc2-c2ccccc2)c1 ZINC000000470772 563331261 /nfs/dbraw/zinc/33/12/61/563331261.db2.gz ZWADSRDBOIOLQA-UHFFFAOYSA-N -1 0 333.387 4.364 50 10 EICARM O=C([O-])c1cccc2c1N[C@H](c1cccc([N+](=O)[O-])c1)[C@@H]1CC=C[C@H]21 ZINC000004714150 563508858 /nfs/dbraw/zinc/50/88/58/563508858.db2.gz SLZXXWORYGGPLE-JJRVBVJISA-N -1 0 336.347 4.120 50 10 EICARM O=C([O-])c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3=O)cc1 ZINC000000141245 563987109 /nfs/dbraw/zinc/98/71/09/563987109.db2.gz QWPPXQPXTRDTEA-UHFFFAOYSA-N -1 0 331.371 4.362 50 10 EICARM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(C)c(C)c3)C2=O)c1 ZINC000103070638 564021307 /nfs/dbraw/zinc/02/13/07/564021307.db2.gz BXYLZUKVOQBTOF-GZTJUZNOSA-N -1 0 349.390 4.031 50 10 EICARM O=C([O-])c1ccc2c(c1)N[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CC=C[C@H]21 ZINC000005338130 564023727 /nfs/dbraw/zinc/02/37/27/564023727.db2.gz GINIPFAEYBMZGQ-QGPMSJSTSA-N -1 0 336.347 4.120 50 10 EICARM CC(=C1SC(=S)N=C1[O-])c1ccccc1OCc1ccccc1 ZINC000000976666 564053780 /nfs/dbraw/zinc/05/37/80/564053780.db2.gz GIVBYGPMWDFCSN-FOWTUZBSSA-N -1 0 341.457 4.145 50 10 EICARM O=C1[N-]C(=S)N(c2ccccc2Cl)C(=O)C1=Cc1cccs1 ZINC000001244664 564062680 /nfs/dbraw/zinc/06/26/80/564062680.db2.gz AHDHDPGWDOPSQO-CSKARUKUSA-N -1 0 348.836 4.073 50 10 EICARM COc1cccc(-n2c(CCC(=O)[O-])ccc2-c2cccs2)c1 ZINC000000094908 201433479 /nfs/dbraw/zinc/43/34/79/201433479.db2.gz NBSYVIIGSUZAOD-UHFFFAOYSA-N -1 0 327.405 4.232 50 10 EICARM O=C([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1[N+](=O)[O-])N2 ZINC000169682786 206555394 /nfs/dbraw/zinc/55/53/94/206555394.db2.gz GHKHTCDNBJXQBZ-VFVRVIDISA-N -1 0 336.347 4.120 50 10 EICARM O=C([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2 ZINC000005555048 563619711 /nfs/dbraw/zinc/61/97/11/563619711.db2.gz UFPMJQOFADETFW-VKJFTORMSA-N -1 0 336.347 4.120 50 10 EICARM O=C([O-])c1cccc2c1N[C@H](c1ccccc1[N+](=O)[O-])[C@@H]1CC=C[C@@H]21 ZINC000017281830 564116874 /nfs/dbraw/zinc/11/68/74/564116874.db2.gz OOTILHHLBMVKCX-QFSBIZTOSA-N -1 0 336.347 4.120 50 10 EICARM Cc1ccc(S(=O)(=O)[N-]c2nc(-c3ccccc3)cs2)cc1C ZINC000002754904 564152470 /nfs/dbraw/zinc/15/24/70/564152470.db2.gz AUMLMJZDAABOEZ-UHFFFAOYSA-N -1 0 344.461 4.228 50 10 EICARM CC(=O)Oc1ccc([C@@H]2Nc3c(C(=O)[O-])cccc3[C@H]3C=CC[C@@H]32)cc1 ZINC000004123701 201590591 /nfs/dbraw/zinc/59/05/91/201590591.db2.gz NPEBQWLSFUFZTE-BXWFABGCSA-N -1 0 349.386 4.137 50 10 EICARM Oc1ccccc1C1=NN2[C@H](C1)c1ccccc1O[C@@H]2c1cccnc1 ZINC000102907246 204055279 /nfs/dbraw/zinc/05/52/79/204055279.db2.gz DHHNXUPNZRIEQV-WIYYLYMNSA-N -1 0 343.386 4.030 50 10 EICARM O=C([O-])c1cccc(-n2c(-c3ccccc3)cc3c2CCCC3=O)c1 ZINC000000064873 563214387 /nfs/dbraw/zinc/21/43/87/563214387.db2.gz XNRJFQODWGDAMT-UHFFFAOYSA-N -1 0 331.371 4.362 50 10 EICARM CN(C)c1ccc(-n2c(CCC(=O)[O-])ccc2-c2ccccc2)cc1 ZINC000000469473 563330218 /nfs/dbraw/zinc/33/02/18/563330218.db2.gz WQKWDZFHTXFUOH-UHFFFAOYSA-N -1 0 334.419 4.228 50 10 EICARM O=C([O-])c1ccc([N+](=O)[O-])c2c1N[C@H](c1ccccc1)[C@H]1CC=C[C@@H]21 ZINC000013634771 563930978 /nfs/dbraw/zinc/93/09/78/563930978.db2.gz PGPYRHJVANSWEO-IIYDPXPESA-N -1 0 336.347 4.120 50 10 EICARM COc1ccccc1N=Cc1c(C)[n-]n(-c2ccc(C)cc2C)c1=O ZINC000100507700 563992639 /nfs/dbraw/zinc/99/26/39/563992639.db2.gz KPLOQJZRMKBOPZ-FOWTUZBSSA-N -1 0 335.407 4.031 50 10 EICARM COc1ccc(-n2[n-]c(C)c(C=Nc3ccccc3Cl)c2=O)cc1 ZINC000101112651 564019203 /nfs/dbraw/zinc/01/92/03/564019203.db2.gz XVWRPPQWWVCGNC-RVDMUPIBSA-N -1 0 341.798 4.067 50 10 EICARM Oc1ccccc1C1=NN2[C@@H](C1)c1ccccc1O[C@H]2c1ccco1 ZINC000010215202 564175133 /nfs/dbraw/zinc/17/51/33/564175133.db2.gz SFZXNFZLZIAUPV-JXFKEZNVSA-N -1 0 332.359 4.228 50 10 EICARM O=C([O-])c1ccc([N+](=O)[O-])c2c1N[C@H]([C@@H]1CC=CCC1)[C@H]1CC=C[C@H]21 ZINC000101164101 206268217 /nfs/dbraw/zinc/26/82/17/206268217.db2.gz AMXXQAQJHXLUKO-ZOPJHEKZSA-N -1 0 340.379 4.103 50 10 EICARM Cc1cc(C=C2SC(=S)NC2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000002303776 563428776 /nfs/dbraw/zinc/42/87/76/563428776.db2.gz PDBJVAFYFYFLKK-RIYZIHGNSA-N -1 0 348.880 4.236 50 10 EICARM O=C1C=CC(=NNc2ccc(S(=O)(=O)[O-])cc2)c2ccccc21 ZINC000004416663 563502516 /nfs/dbraw/zinc/50/25/16/563502516.db2.gz PURJGKXXWJKIQR-ISLYRVAYSA-N -1 0 328.349 4.208 50 10 in-vitro EICARM Cc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)s1 ZINC000017043027 563829726 /nfs/dbraw/zinc/82/97/26/563829726.db2.gz UQRSWKXHTMYYJP-MDWZMJQESA-N -1 0 346.795 4.217 50 10 EICARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1c(C)ccc2cccnc21 ZINC000044827009 564027200 /nfs/dbraw/zinc/02/72/00/564027200.db2.gz ZTCYYLHSSILABS-AQTBWJFISA-N -1 0 342.402 4.262 50 10 EICARM Nc1c(/N=N/c2ccccc2)cc(S(=O)(=O)[O-])c2ccccc12 ZINC000004366985 210180760 /nfs/dbraw/zinc/18/07/60/210180760.db2.gz NVHYKPCSIVPAAM-VHEBQXMUSA-N -1 0 327.365 4.084 50 10 EICARM CN(C)c1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)[O-])cc1 ZINC000003885043 210083692 /nfs/dbraw/zinc/08/36/92/210083692.db2.gz AVUQSBUWLFDCRI-FYWRMAATSA-N -1 0 344.414 4.486 50 10 EICARM CN(C)c1ccc(/C=C2/CCc3c2nc2ccccc2c3C(=O)[O-])cc1 ZINC000033627341 212957339 /nfs/dbraw/zinc/95/73/39/212957339.db2.gz AVUQSBUWLFDCRI-SQFISAMPSA-N -1 0 344.414 4.486 50 10 EICARM CC(=O)Nc1ccc(-n2c(CCC(=O)[O-])ccc2-c2ccccc2)cc1 ZINC000000199904 563258395 /nfs/dbraw/zinc/25/83/95/563258395.db2.gz IHJYIECEBSNOJT-UHFFFAOYSA-N -1 0 348.402 4.120 50 10 EICARM O=C([O-])CCc1ccc(-c2cccs2)n1CCc1ccccc1 ZINC000000470481 563330805 /nfs/dbraw/zinc/33/08/05/563330805.db2.gz DHBAWOOZJVXOPU-UHFFFAOYSA-N -1 0 325.433 4.477 50 10 EICARM O=c1c(Cl)c2[n-]c3c(cccc3[N+](=O)[O-])nc-2c2ccccc12 ZINC000075270451 564081335 /nfs/dbraw/zinc/08/13/35/564081335.db2.gz ORKCFGPUVNSKAQ-UHFFFAOYSA-N -1 0 325.711 4.203 50 10 EICARM O=C(C[C@]1(O)CCc2ccccc2C1)c1sc2ccccc2c1[O-] ZINC000075278649 564081402 /nfs/dbraw/zinc/08/14/02/564081402.db2.gz FWNCEWKCGCNTAG-FQEVSTJZSA-N -1 0 338.428 4.100 50 10 EICARM O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2C1=NNc1ccccc1 ZINC000004261842 210154204 /nfs/dbraw/zinc/15/42/04/210154204.db2.gz GTRGJJDVSJFNTE-ISLYRVAYSA-N -1 0 328.349 4.208 50 10 EICARM O=C([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2 ZINC000101832862 219166332 /nfs/dbraw/zinc/16/63/32/219166332.db2.gz LHSUTBGPVJHKPC-RKVPGOIHSA-N -1 0 336.347 4.120 50 10 EICARM O=C([O-])CCc1ccc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1 ZINC000006225874 210603778 /nfs/dbraw/zinc/60/37/78/210603778.db2.gz SGHVFRHJRACAPU-MRXNPFEDSA-N -1 0 333.815 4.005 50 10 EICARM CC(C)C(=O)N[C@H](c1ccco1)c1cc(Cl)c2cccnc2c1O ZINC000000092428 563976581 /nfs/dbraw/zinc/97/65/81/563976581.db2.gz WVFMBPBMXPRWHY-HNNXBMFYSA-N -1 0 344.798 4.048 50 10 EICARM Cc1ccsc1C=C1C(=O)[N-]C(=S)N(c2ccccc2C)C1=O ZINC000033317395 564036686 /nfs/dbraw/zinc/03/66/86/564036686.db2.gz OJIKYFZKHMWIAV-XFXZXTDPSA-N -1 0 342.445 4.037 50 10 EICARM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1cc(Cl)ccc1O ZINC000095481261 564141562 /nfs/dbraw/zinc/14/15/62/564141562.db2.gz VYYAVKNXPMIXIP-XNTDXEJSSA-N -1 0 341.798 4.073 50 10 EICARM COc1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)c(Cl)c1 ZINC000670423498 564153539 /nfs/dbraw/zinc/15/35/39/564153539.db2.gz IUSAMLVRCVKNNB-FOCLMDBBSA-N -1 0 326.761 4.011 50 10 EICARM O=C([O-])c1ccc(Cl)c2c1[C@@H]1C=CC[C@@H]1[C@@H](c1ccccn1)N2 ZINC000004623285 210233015 /nfs/dbraw/zinc/23/30/15/210233015.db2.gz UOOMRAKLNOZSDI-GDLVEWKHSA-N -1 0 326.783 4.260 50 10 EICARM Cc1ccc(/C(CCC(=O)[O-])=C2\C=C(c3ccc(C)cc3)NC2=O)cc1 ZINC000002250597 209834305 /nfs/dbraw/zinc/83/43/05/209834305.db2.gz ABSIBCLQUQBAGW-VHEBQXMUSA-N -1 0 347.414 4.093 50 10 EICARM O=c1c2ccc([O-])c(O)c2oc(C(F)(F)F)c1Oc1ccccc1 ZINC000005731468 563547673 /nfs/dbraw/zinc/54/76/73/563547673.db2.gz ZXCSDLFJAHLZJC-UHFFFAOYSA-N -1 0 338.237 4.015 50 10 EICARM COc1ccc(Cl)cc1N=Nc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000008385504 563629053 /nfs/dbraw/zinc/62/90/53/563629053.db2.gz RAPWJRJXFGUEGK-ZBBYCGENSA-N -1 0 342.786 4.224 50 10 EICARM Cc1cc(C)n2[n-]c(=O)c(N=Nc3cccc(C(F)(F)F)c3)c2n1 ZINC000252603419 564121205 /nfs/dbraw/zinc/12/12/05/564121205.db2.gz FQVAFGRKZUFQLS-UHFFFAOYSA-N -1 0 335.289 4.074 50 10 EICARM O=C([O-])c1ccc([C@@H]2Nc3c(F)cc(F)cc3[C@@H]3C=CC[C@@H]32)cc1 ZINC000059267140 214615177 /nfs/dbraw/zinc/61/51/77/214615177.db2.gz DQSILZGBKAYAAI-KEYYUXOJSA-N -1 0 327.330 4.490 50 10 EICARM Cc1ccc(S(=O)(=O)[N-]c2nc(-c3ccc(F)cc3)cs2)cc1 ZINC000001512467 209756734 /nfs/dbraw/zinc/75/67/34/209756734.db2.gz KAHFGBYYBYIHFU-UHFFFAOYSA-N -1 0 348.424 4.058 50 10 EICARM CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)[O-])c2)c1C ZINC000032919437 212873078 /nfs/dbraw/zinc/87/30/78/212873078.db2.gz JPTFIFAVPKDTTJ-UHFFFAOYSA-N -1 0 349.386 4.328 50 10 EICARM Cc1ccccc1N1C(=O)C(=CC=Cc2ccccc2)C(=O)[N-]C1=S ZINC000017146712 563838398 /nfs/dbraw/zinc/83/83/98/563838398.db2.gz IPEJRDSHUDHUEF-DNRGFCISSA-N -1 0 348.427 4.223 50 10 EICARM COc1cc(Cl)ccc1N=Nc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000252596846 564121090 /nfs/dbraw/zinc/12/10/90/564121090.db2.gz CNCDJPAVQYQMIY-MRXNPFEDSA-N -1 0 342.786 4.224 50 10 EICARM O=C([O-])c1cccc2c1N[C@H](c1ccccc1[N+](=O)[O-])[C@H]1CC=C[C@@H]21 ZINC000004640854 210237130 /nfs/dbraw/zinc/23/71/30/210237130.db2.gz OOTILHHLBMVKCX-PEBVRCNWSA-N -1 0 336.347 4.120 50 10 EICARM Cc1nc2ccc(N=Nc3c(C)[n-]n(-c4ccccc4)c3=O)cc2s1 ZINC000100726914 219104791 /nfs/dbraw/zinc/10/47/91/219104791.db2.gz OPGRRVIRRBIUCA-UAFUQJIBSA-N -1 0 349.419 4.480 50 10 EICARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccs3)C2=O)cc1Cl ZINC000008768676 211002264 /nfs/dbraw/zinc/00/22/64/211002264.db2.gz QGIQCZMETRYSSY-XYOKQWHBSA-N -1 0 346.795 4.217 50 10 EICARM O=C([O-])c1cccc2c1N[C@H](c1cccc([N+](=O)[O-])c1)[C@H]1CC=C[C@@H]21 ZINC000000197872 563258346 /nfs/dbraw/zinc/25/83/46/563258346.db2.gz SLZXXWORYGGPLE-JKIFEVAISA-N -1 0 336.347 4.120 50 10 EICARM Cc1cc(-c2cn3cc(C)ccc3n2)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000014066589 563737333 /nfs/dbraw/zinc/73/73/33/563737333.db2.gz GZAPVJOCROKEOU-UHFFFAOYSA-N -1 0 345.402 4.415 50 10 EICARM Cc1[n-]n(-c2ccccc2C)c(=O)c1C=Nc1ccccc1Cl ZINC000005730816 564024613 /nfs/dbraw/zinc/02/46/13/564024613.db2.gz GZDMMVCFXZOMAI-SDNWHVSQSA-N -1 0 325.799 4.367 50 10 EICARM COc1cc(Cl)ccc1N=Nc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000252596843 564121102 /nfs/dbraw/zinc/12/11/02/564121102.db2.gz CNCDJPAVQYQMIY-INIZCTEOSA-N -1 0 342.786 4.224 50 10 EICARM COc1ccc(Cl)cc1N=Nc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000252626329 564123348 /nfs/dbraw/zinc/12/33/48/564123348.db2.gz RAPWJRJXFGUEGK-INIZCTEOSA-N -1 0 342.786 4.224 50 10 EICARM O=C([O-])c1ccc(Cl)c2c1[C@@H]1C=CC[C@H]1[C@@H](c1ccccn1)N2 ZINC000004623284 210233426 /nfs/dbraw/zinc/23/34/26/210233426.db2.gz UOOMRAKLNOZSDI-UVWXRNBGSA-N -1 0 326.783 4.260 50 10 EICARM O=C([O-])c1ccc(Cl)c2c1[C@@H]1C=CC[C@@H]1[C@H](c1ccccn1)N2 ZINC000002478176 209856562 /nfs/dbraw/zinc/85/65/62/209856562.db2.gz UOOMRAKLNOZSDI-OHUAYANFSA-N -1 0 326.783 4.260 50 10 EICARM CC(=O)c1ccc(-n2c(CCC(=O)[O-])ccc2-c2ccccc2)cc1 ZINC000002621728 563595809 /nfs/dbraw/zinc/59/58/09/563595809.db2.gz UDBMQGXJYYQCBF-UHFFFAOYSA-N -1 0 333.387 4.364 50 10 EICARM O=C([O-])c1ccc2c(c1)N[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CC=C[C@H]21 ZINC000005338131 564002731 /nfs/dbraw/zinc/00/27/31/564002731.db2.gz GINIPFAEYBMZGQ-UWWQBHOKSA-N -1 0 336.347 4.120 50 10 EICARM CC(=O)Nc1ccc(N=Nc2c(C)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000100478050 219100710 /nfs/dbraw/zinc/10/07/10/219100710.db2.gz NUWDOHIJNUKIHP-QZQOTICOSA-N -1 0 335.367 4.260 50 10 EICARM O=C([O-])c1cccc2c1N[C@H](c1cccc([N+](=O)[O-])c1)[C@@H]1CC=C[C@@H]21 ZINC000013574882 211584414 /nfs/dbraw/zinc/58/44/14/211584414.db2.gz SLZXXWORYGGPLE-CKEIUWERSA-N -1 0 336.347 4.120 50 10 EICARM O=C([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2 ZINC000000257969 563267973 /nfs/dbraw/zinc/26/79/73/563267973.db2.gz LHSUTBGPVJHKPC-RVKKMQEKSA-N -1 0 336.347 4.120 50 10 EICARM CC(=C1SC(=S)N=C1[O-])c1ccccc1OCc1ccccc1 ZINC000000976665 563366686 /nfs/dbraw/zinc/36/66/86/563366686.db2.gz GIVBYGPMWDFCSN-VBKFSLOCSA-N -1 0 341.457 4.145 50 10 EICARM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(Cl)cn1 ZINC000016671962 563820313 /nfs/dbraw/zinc/82/03/13/563820313.db2.gz ILGIVYDQIQUBJS-ZROIWOOFSA-N -1 0 347.205 4.107 50 10 EICARM O=C([O-])c1ccc([N+](=O)[O-])c2c1N[C@H]([C@@H]1CC=CCC1)[C@@H]1CC=C[C@H]21 ZINC000239274654 564088035 /nfs/dbraw/zinc/08/80/35/564088035.db2.gz AMXXQAQJHXLUKO-IPJQOSJUSA-N -1 0 340.379 4.103 50 10 EICARM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(Cl)cn1 ZINC000006556868 564092024 /nfs/dbraw/zinc/09/20/24/564092024.db2.gz UIBGAHDJNDAEOL-MHWRWJLKSA-N -1 0 340.814 4.070 50 10 EICARM O=C([O-])c1cccc2c1N[C@H](c1ccccc1[N+](=O)[O-])[C@@H]1CC=C[C@H]21 ZINC000004132677 210128113 /nfs/dbraw/zinc/12/81/13/210128113.db2.gz OOTILHHLBMVKCX-JKDFXYPNSA-N -1 0 336.347 4.120 50 10 EICARM O=C([O-])c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2 ZINC000004116903 210123722 /nfs/dbraw/zinc/12/37/22/210123722.db2.gz LHSUTBGPVJHKPC-DAYGRLMNSA-N -1 0 336.347 4.120 50 10 EICARM [O-]c1c(Cl)cc(Cl)cc1C1=NN[C@H](c2ccccc2F)C1 ZINC000005047334 210374776 /nfs/dbraw/zinc/37/47/76/210374776.db2.gz ZXDNBAVIKZETQU-ZDUSSCGKSA-N -1 0 325.170 4.277 50 10 EICARM CC(=O)N[C@H](c1ccc(C)cc1)c1cc(Cl)c2cccnc2c1O ZINC000000087270 563976238 /nfs/dbraw/zinc/97/62/38/563976238.db2.gz NTUQQFGFRQITLD-QGZVFWFLSA-N -1 0 340.810 4.128 50 10 EICARM Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1ccccc1Cl ZINC000100148636 563984006 /nfs/dbraw/zinc/98/40/06/563984006.db2.gz VVGVZGRGIGXMDI-GXDHUFHOSA-N -1 0 329.762 4.198 50 10 EICARM Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1ccc(Cl)cn1 ZINC000005277161 564002305 /nfs/dbraw/zinc/00/23/05/564002305.db2.gz XRJYFHWVXGFBKS-GDNBJRDFSA-N -1 0 340.814 4.070 50 10 EICARM COc1ccc(Cl)cc1N=Cc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000005955637 564057273 /nfs/dbraw/zinc/05/72/73/564057273.db2.gz IWIWZNYYJSXFDL-PTNGSMBKSA-N -1 0 341.798 4.067 50 10 EICARM O=C([O-])c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2 ZINC000004116902 210123081 /nfs/dbraw/zinc/12/30/81/210123081.db2.gz LHSUTBGPVJHKPC-HDMKZQKVSA-N -1 0 336.347 4.120 50 10 EICARM O=C([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2 ZINC000148558363 564001997 /nfs/dbraw/zinc/00/19/97/564001997.db2.gz LHSUTBGPVJHKPC-IIDMSEBBSA-N -1 0 336.347 4.120 50 10 EICARM Nc1ccc(Nc2c(C(=O)[O-])cnc3c2cccc3C(F)(F)F)cc1 ZINC000005510895 564004889 /nfs/dbraw/zinc/00/48/89/564004889.db2.gz ZWRQLQMCLRMMRO-UHFFFAOYSA-N -1 0 347.296 4.278 50 10 EICARM O=C(C[C@@]1(O)CCc2ccccc2C1)c1sc2ccccc2c1[O-] ZINC000075278648 564081431 /nfs/dbraw/zinc/08/14/31/564081431.db2.gz FWNCEWKCGCNTAG-HXUWFJFHSA-N -1 0 338.428 4.100 50 10 EICARM O=C([O-])c1cccc2c1N[C@H](c1cccc([N+](=O)[O-])c1)[C@H]1CC=C[C@H]21 ZINC000004714151 210256101 /nfs/dbraw/zinc/25/61/01/210256101.db2.gz SLZXXWORYGGPLE-GRDNDAEWSA-N -1 0 336.347 4.120 50 10 EICARM Cc1c(Cl)c([O-])c(Cl)c(C)c1NS(=O)(=O)c1ccccc1 ZINC000003471612 210047871 /nfs/dbraw/zinc/04/78/71/210047871.db2.gz CLJKYUFEWILLMO-UHFFFAOYSA-N -1 0 346.235 4.117 50 10 EICARM O=C1C=Cc2ccccc2C1=NNc1ccc(S(=O)(=O)[O-])cc1 ZINC000245240657 243101892 /nfs/dbraw/zinc/10/18/92/243101892.db2.gz RDUJRVXKAIVTDH-UHFFFAOYSA-N -1 0 328.349 4.208 50 10 EICARM O=C([O-])[C@@H]1[C@@H]2CC=C[C@@H]2c2c3ccccc3cc3c2N1C[C@@H]1CC=C[C@@H]31 ZINC000169684207 226555877 /nfs/dbraw/zinc/55/58/77/226555877.db2.gz MQUABYFVEIZLIJ-VKZZMKFVSA-N -1 0 343.426 4.446 50 10 EICARM O=C([O-])CCc1ccc(-c2ccc(F)cc2)n1-c1ccc(O)cc1 ZINC000000094933 563976651 /nfs/dbraw/zinc/97/66/51/563976651.db2.gz FMTIQFQJUOWKGQ-UHFFFAOYSA-N -1 0 325.339 4.006 50 10 EICARM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(Cl)cn1 ZINC000101150093 564019248 /nfs/dbraw/zinc/01/92/48/564019248.db2.gz AGSMJNXHJKIASG-NTEUORMPSA-N -1 0 347.205 4.107 50 10 EICARM CCOC(=O)c1cc(-c2ccccc2)n(-c2ccc(C(=O)[O-])cc2)c1C ZINC000004638809 210235243 /nfs/dbraw/zinc/23/52/43/210235243.db2.gz BUJVUPVCMDIDAQ-UHFFFAOYSA-N -1 0 349.386 4.328 50 10 EICARM Nc1ccc(Oc2cc(Oc3ccc(N)cc3)cc(C(=O)[O-])c2)cc1 ZINC000002576952 563442870 /nfs/dbraw/zinc/44/28/70/563442870.db2.gz KPKOSOUTWDOOIW-UHFFFAOYSA-N -1 0 336.347 4.134 50 10 EICARM [O-]c1c(Cl)cc(Cl)cc1[C@H]1NN=C(c2ccccc2)S1 ZINC000002918683 563463591 /nfs/dbraw/zinc/46/35/91/563463591.db2.gz SMUYNLUMXSCYOF-AWEZNQCLSA-N -1 0 325.220 4.396 50 10 EICARM O=C(NCc1c([O-])c(Cl)cc(Cl)c1Cl)c1ccccc1 ZINC000000301185 563917329 /nfs/dbraw/zinc/91/73/29/563917329.db2.gz UNVZPXJJJJESDF-UHFFFAOYSA-N -1 0 330.598 4.282 50 10 EICARM O=C([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2 ZINC000144433395 564001181 /nfs/dbraw/zinc/00/11/81/564001181.db2.gz UFPMJQOFADETFW-IIDMSEBBSA-N -1 0 336.347 4.120 50 10 EICARM O=C1NC(=O)C(=CC2=CC(=NNc3ccccc3)C=CC2=O)S1 ZINC000018212803 564018870 /nfs/dbraw/zinc/01/88/70/564018870.db2.gz FWGNIJGEUMAROS-VJUOCIDTSA-N -1 0 325.349 4.132 50 10 EICARM COc1ccccc1N=Cc1c(C)[n-]n(-c2cccc(Cl)c2)c1=O ZINC000006796061 564098034 /nfs/dbraw/zinc/09/80/34/564098034.db2.gz VHPIZERGQQQALC-PTNGSMBKSA-N -1 0 341.798 4.067 50 10 EICARM O=C([O-])[C@@H]1[C@@H]2CC=C[C@@H]2c2c3ccccc3cc3c2N1C[C@H]1CC=C[C@H]31 ZINC000239347292 564106582 /nfs/dbraw/zinc/10/65/82/564106582.db2.gz MQUABYFVEIZLIJ-DFXCQZAJSA-N -1 0 343.426 4.446 50 10 EICARM COc1ccccc1N=Cc1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O ZINC000095471510 564141238 /nfs/dbraw/zinc/14/12/38/564141238.db2.gz DHXQLDQWUVNQRK-ATVHPVEESA-N -1 0 335.407 4.031 50 10 EICARM O=C1C=CC(=NNc2ccc(S(=O)(=O)[O-])cc2)c2ccccc21 ZINC000254403001 244044748 /nfs/dbraw/zinc/04/47/48/244044748.db2.gz PURJGKXXWJKIQR-UHFFFAOYSA-N -1 0 328.349 4.208 50 10 EICARM CC(=O)c1cccc(-n2c(CCC(=O)[O-])ccc2-c2cccs2)c1 ZINC000000470662 563330775 /nfs/dbraw/zinc/33/07/75/563330775.db2.gz VTVDMGLTCQIOLF-UHFFFAOYSA-N -1 0 339.416 4.426 50 10 EICARM O=C([O-])CCc1ccc(-c2ccc(Cl)cc2)n1Cc1ccco1 ZINC000000470525 563330803 /nfs/dbraw/zinc/33/08/03/563330803.db2.gz DJSZRCMWDDNULT-UHFFFAOYSA-N -1 0 329.783 4.467 50 10 EICARM Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1ccccc1Cl ZINC000015930435 564078322 /nfs/dbraw/zinc/07/83/22/564078322.db2.gz VVGVZGRGIGXMDI-UVTDQMKNSA-N -1 0 329.762 4.198 50 10 EICARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccccc1C(F)(F)F ZINC000100148561 219092046 /nfs/dbraw/zinc/09/20/46/219092046.db2.gz RAWPFDXIHJPMLL-KAMYIIQDSA-N -1 0 345.324 4.424 50 10 EICARM Cc1cccc(S(=O)(=O)[N-]c2cccc3c2C(=O)c2ccccc2-3)c1 ZINC000003997647 210097198 /nfs/dbraw/zinc/09/71/98/210097198.db2.gz DJIDXEXAFYBXBK-UHFFFAOYSA-N -1 0 349.411 4.007 50 10 EICARM O=C([N-][C@H](c1ccccc1)c1c(O)ccc2ccccc21)C(F)(F)F ZINC000000123748 563235865 /nfs/dbraw/zinc/23/58/65/563235865.db2.gz FXDVXIHUTSMGQI-QGZVFWFLSA-N -1 0 345.320 4.313 50 10 EICARM O=C([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2 ZINC000144433620 564001183 /nfs/dbraw/zinc/00/11/83/564001183.db2.gz UFPMJQOFADETFW-RVKKMQEKSA-N -1 0 336.347 4.120 50 10 EICARM O=C1[N-]C(=O)N(CCC2=CCCCC2)C(=O)C1=CC=Cc1ccco1 ZINC000008738903 564167122 /nfs/dbraw/zinc/16/71/22/564167122.db2.gz CIFCHVMLEBKERO-MMPACVFLSA-N -1 0 340.379 4.028 50 10 EICARM [O-]c1c(Cl)cc(Cl)cc1C1=NN[C@@H](c2ccccc2F)C1 ZINC000005047335 210374822 /nfs/dbraw/zinc/37/48/22/210374822.db2.gz ZXDNBAVIKZETQU-CYBMUJFWSA-N -1 0 325.170 4.277 50 10 EICARM O=C1C=Cc2ccccc2C1=NNc1cccc(S(=O)(=O)[O-])c1 ZINC000252628882 564123496 /nfs/dbraw/zinc/12/34/96/564123496.db2.gz SZZYVRCXNNQFKZ-UHFFFAOYSA-N -1 0 328.349 4.208 50 10 EICARM O=C([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1[N+](=O)[O-])N2 ZINC000101164114 219117566 /nfs/dbraw/zinc/11/75/66/219117566.db2.gz GHKHTCDNBJXQBZ-VBHSOAQHSA-N -1 0 336.347 4.120 50 10 EICARM CCN(CC)c1ccc(N=Nc2c(C)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000102151683 219187922 /nfs/dbraw/zinc/18/79/22/219187922.db2.gz AMZJZKQWWQJODK-XKXPVHLMSA-N -1 0 349.438 4.408 50 10 EICARM O=C([O-])CCc1ccc(-c2ccc(F)cc2)n1-c1cccc(O)c1 ZINC000000056320 209392687 /nfs/dbraw/zinc/39/26/87/209392687.db2.gz WSPPGUWZZQSSHS-UHFFFAOYSA-N -1 0 325.339 4.006 50 10 EICARM CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)[O-])CCCC(C)(C)[C@H]1CC2 ZINC000001653612 563974505 /nfs/dbraw/zinc/97/45/05/563974505.db2.gz QRYRORQUOLYVBU-JLTOFOAXSA-N -1 0 332.440 4.316 50 10 endogenous,world EICARM O=C1c2ccccc2C(S(=O)(=O)[O-])=CC1=NNc1ccccc1 ZINC000004582929 210225886 /nfs/dbraw/zinc/22/58/86/210225886.db2.gz DAISYBLBVLGOIY-ISLYRVAYSA-N -1 0 328.349 4.208 50 10 EICARM Cc1nc2ccc(N=Nc3c(C)[n-]n(-c4ccccc4)c3=O)cc2s1 ZINC000100726913 219104739 /nfs/dbraw/zinc/10/47/39/219104739.db2.gz OPGRRVIRRBIUCA-SGRLSNSRSA-N -1 0 349.419 4.480 50 10 EICARM COc1ccc(-n2c(CCC(=O)[O-])ccc2-c2cccs2)cc1 ZINC000000094911 209416081 /nfs/dbraw/zinc/41/60/81/209416081.db2.gz UQOODKRWEHEKFT-UHFFFAOYSA-N -1 0 327.405 4.232 50 10 EICARM O=C([O-])c1ccccc1-n1c(-c2ccccc2)cc2c1CCCC2=O ZINC000000086513 563220400 /nfs/dbraw/zinc/22/04/00/563220400.db2.gz XKIBIULRIYPQJF-UHFFFAOYSA-N -1 0 331.371 4.362 50 10 biogenic EICARM [O-]c1c(Cl)cc(Cl)cc1CNc1ccc(Br)cn1 ZINC000020191359 212109920 /nfs/dbraw/zinc/10/99/20/212109920.db2.gz ROGZUXWCQAZKGO-UHFFFAOYSA-N -1 0 348.027 4.469 50 10 EICARM CN(CCCC(=O)[O-])c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000004114012 210123889 /nfs/dbraw/zinc/12/38/89/210123889.db2.gz FLSBHQJVJRJLRN-VHEBQXMUSA-N -1 0 342.355 4.311 50 10 EICARM CCN(CC)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1 ZINC000003861448 210080758 /nfs/dbraw/zinc/08/07/58/210080758.db2.gz OORQUAGUOJMPCS-ISLYRVAYSA-N -1 0 333.413 4.195 50 10 EICARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cccc2ccc(C)nc21 ZINC000100821573 219108121 /nfs/dbraw/zinc/10/81/21/219108121.db2.gz LFDITFAPHXHNBV-AQTBWJFISA-N -1 0 342.402 4.262 50 10 EICARM COc1cc(Cl)ccc1N=Nc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000103607955 219316835 /nfs/dbraw/zinc/31/68/35/219316835.db2.gz CNCDJPAVQYQMIY-QBNCKDSPSA-N -1 0 342.786 4.224 50 10 EICARM O=C([O-])c1ccc([N+](=O)[O-])c2c1N[C@H](c1ccccc1)[C@H]1CC=C[C@H]21 ZINC000004859595 210303224 /nfs/dbraw/zinc/30/32/24/210303224.db2.gz PGPYRHJVANSWEO-GDZNZVCISA-N -1 0 336.347 4.120 50 10 EICARM CC(=O)Oc1ccc([C@@H]2Nc3c(C(=O)[O-])cccc3[C@H]3C=CC[C@H]32)cc1 ZINC000001176446 563377712 /nfs/dbraw/zinc/37/77/12/563377712.db2.gz NPEBQWLSFUFZTE-FCEWJHQRSA-N -1 0 349.386 4.137 50 10 EICARM O=C1C=Cc2ccccc2C1=NNc1ccc(S(=O)(=O)[O-])cc1 ZINC000003846899 563489035 /nfs/dbraw/zinc/48/90/35/563489035.db2.gz RDUJRVXKAIVTDH-ISLYRVAYSA-N -1 0 328.349 4.208 50 10 EICARM O=C([O-])[C@@H]1CCCN1C(=O)Nc1ccc(/N=N/c2ccccc2)cc1 ZINC000045221987 563929070 /nfs/dbraw/zinc/92/90/70/563929070.db2.gz UEUNYSDAPYUZKG-BZROSYFNSA-N -1 0 338.367 4.183 50 10 EICARM COc1ccccc1-n1c(CCC(=O)[O-])ccc1-c1ccc(C)cc1 ZINC000000099254 563981571 /nfs/dbraw/zinc/98/15/71/563981571.db2.gz WUSDIPVLPKKNJP-UHFFFAOYSA-N -1 0 335.403 4.479 50 10 EICARM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccccc1Cl ZINC000005339900 564002754 /nfs/dbraw/zinc/00/27/54/564002754.db2.gz JCOYUODHZVWRON-PTNGSMBKSA-N -1 0 325.799 4.367 50 10 EICARM O=C([O-])[C@@H]1[C@@H]2CC=C[C@@H]2c2c3ccccc3cc3c2N1C[C@@H]1CC=C[C@H]31 ZINC000013590531 564111805 /nfs/dbraw/zinc/11/18/05/564111805.db2.gz MQUABYFVEIZLIJ-NDWJVKEYSA-N -1 0 343.426 4.446 50 10 EICARM COc1ccc(-c2ccc(CCC(=O)[O-])n2CCc2ccccc2)cc1 ZINC000000469872 563330757 /nfs/dbraw/zinc/33/07/57/563330757.db2.gz FFISLMLXSKLUIP-UHFFFAOYSA-N -1 0 349.430 4.424 50 10 EICARM COc1ccc(-c2ccc(CCC(=O)[O-])n2-c2ccc(F)cc2)cc1 ZINC000000339399 564000186 /nfs/dbraw/zinc/00/01/86/564000186.db2.gz NQWGHFANOHQLPQ-UHFFFAOYSA-N -1 0 339.366 4.309 50 10 EICARM COc1ccc(Cl)cc1N=Nc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000252626332 564123362 /nfs/dbraw/zinc/12/33/62/564123362.db2.gz RAPWJRJXFGUEGK-MRXNPFEDSA-N -1 0 342.786 4.224 50 10 EICARM COC(=O)c1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(C)cc1 ZINC000004709755 210255009 /nfs/dbraw/zinc/25/50/09/210255009.db2.gz LKJSXGIBCIWJCY-VXPUYCOJSA-N -1 0 336.351 4.088 50 10 EICARM CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(C(=O)[O-])cc1)N2 ZINC000004140545 210131434 /nfs/dbraw/zinc/13/14/34/210131434.db2.gz NXZMPSFMEMOYEX-UWVAXJGDSA-N -1 0 333.387 4.414 50 10 EICARM CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)[O-])CCCC(C)(C)[C@@H]1CC2 ZINC000003984016 210097899 /nfs/dbraw/zinc/09/78/99/210097899.db2.gz QRYRORQUOLYVBU-VBKZILBWSA-N -1 0 332.440 4.316 50 10 endogenous,world EICARM O=C([O-])c1ccc([C@@H]2Nc3c(F)cc(F)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000001127605 209713679 /nfs/dbraw/zinc/71/36/79/209713679.db2.gz DQSILZGBKAYAAI-VBQJREDUSA-N -1 0 327.330 4.490 50 10 EICARM [O-]c1c(Cl)cc(Cl)cc1[C@@H]1NN=C(c2ccccc2)S1 ZINC000002918681 563463551 /nfs/dbraw/zinc/46/35/51/563463551.db2.gz SMUYNLUMXSCYOF-CQSZACIVSA-N -1 0 325.220 4.396 50 10 EICARM O=C([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1[N+](=O)[O-])N2 ZINC000101164113 219117776 /nfs/dbraw/zinc/11/77/76/219117776.db2.gz GHKHTCDNBJXQBZ-FHSNZYRGSA-N -1 0 336.347 4.120 50 10 EICARM C/C(Cl)=C\Cc1c([O-])n(-c2ccccc2)n(-c2ccccc2)c1=O ZINC000101921837 219173434 /nfs/dbraw/zinc/17/34/34/219173434.db2.gz UQDJZHBCEVUVNR-WYMLVPIESA-N -1 0 340.810 4.130 50 10 EICARM O=C([O-])c1ccc([N+](=O)[O-])c2c1N[C@H]([C@@H]1CC=CCC1)[C@@H]1CC=C[C@@H]21 ZINC000169682784 564017181 /nfs/dbraw/zinc/01/71/81/564017181.db2.gz AMXXQAQJHXLUKO-HPTBWKMGSA-N -1 0 340.379 4.103 50 10 EICARM O=c1[n-]n2c(nc(C3CC3)cc2C(F)(F)F)c1N=Nc1ccccc1 ZINC000018084475 564017895 /nfs/dbraw/zinc/01/78/95/564017895.db2.gz WDELGAYTDJGYPE-QURGRASLSA-N -1 0 347.300 4.334 50 10 EICARM CCCn1c(CCC(=O)[O-])ccc1-c1ccc(Br)cc1 ZINC000000559544 258048722 /nfs/dbraw/zinc/04/87/22/258048722.db2.gz KXWVDVWPAICGTP-UHFFFAOYSA-N -1 0 336.229 4.345 50 10 EICARM O=C([O-])c1ccc(Cl)c2c1[C@@H]1C=CC[C@H]1[C@H](c1ccccn1)N2 ZINC000059267090 563947846 /nfs/dbraw/zinc/94/78/46/563947846.db2.gz UOOMRAKLNOZSDI-GLKRBJQHSA-N -1 0 326.783 4.260 50 10 EICARM COc1ccccc1N=Cc1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O ZINC000095471504 564141257 /nfs/dbraw/zinc/14/12/57/564141257.db2.gz PUNJJLGACKUBSR-PTNGSMBKSA-N -1 0 341.798 4.067 50 10 EICARM COc1ccc(Cl)cc1N=Nc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000103607960 219317179 /nfs/dbraw/zinc/31/71/79/219317179.db2.gz RAPWJRJXFGUEGK-QBNCKDSPSA-N -1 0 342.786 4.224 50 10 EICARM O=C([O-])c1ccc([C@@H]2Nc3c(F)cc(F)cc3[C@@H]3C=CC[C@H]32)cc1 ZINC000013471370 563699122 /nfs/dbraw/zinc/69/91/22/563699122.db2.gz DQSILZGBKAYAAI-CPUCHLNUSA-N -1 0 327.330 4.490 50 10 EICARM O=C([O-])[C@@H]1[C@@H]2CC=C[C@@H]2c2c3ccccc3cc3c2N1C[C@H]1CC=C[C@@H]31 ZINC000239347291 564106573 /nfs/dbraw/zinc/10/65/73/564106573.db2.gz MQUABYFVEIZLIJ-AIJTYSABSA-N -1 0 343.426 4.446 50 10 EICARM CC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C\c1ccc(C(C)C)cc1 ZINC000022108468 1020989119 /nfs/dbraw/zinc/98/91/19/1020989119.db2.gz VSXBIZPZUARKSB-UNOMPAQXSA-N -1 0 348.402 4.314 50 10 EICARM CCN(CC)c1ccc(N=Nc2c(C)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000004347713 210177134 /nfs/dbraw/zinc/17/71/34/210177134.db2.gz AMZJZKQWWQJODK-XJUMHSELSA-N -1 0 349.438 4.408 50 10 EICARM O=C([O-])CCc1ccc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1 ZINC000006225873 210603268 /nfs/dbraw/zinc/60/32/68/210603268.db2.gz SGHVFRHJRACAPU-INIZCTEOSA-N -1 0 333.815 4.005 50 10 EICARM O=C([O-])c1ccc([N+](=O)[O-])c2c1N[C@H]([C@@H]1CC=CCC1)[C@H]1CC=C[C@@H]21 ZINC000239274655 526384326 /nfs/dbraw/zinc/38/43/26/526384326.db2.gz AMXXQAQJHXLUKO-KOFHJDLBSA-N -1 0 340.379 4.103 50 10 EICARM Cc1ccc(S(=O)(=O)Nc2cc(Cl)c([O-])c(Cl)c2C)cc1 ZINC000000084030 563219722 /nfs/dbraw/zinc/21/97/22/563219722.db2.gz UXUAKVUHRMQMTR-UHFFFAOYSA-N -1 0 346.235 4.117 50 10 EICARM CN(C)c1ccc(-n2c(CCC(=O)[O-])ccc2-c2cccs2)cc1 ZINC000000470082 563330743 /nfs/dbraw/zinc/33/07/43/563330743.db2.gz FPNLTIVVVKMXFB-UHFFFAOYSA-N -1 0 340.448 4.289 50 10 EICARM Cc1sc([N-]S(=O)(=O)c2ccc(F)cc2)nc1-c1ccccc1 ZINC000005924707 564057012 /nfs/dbraw/zinc/05/70/12/564057012.db2.gz CSACLLYPJVIXFT-UHFFFAOYSA-N -1 0 348.424 4.058 50 10 EICARM