smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=Cc1ccco1 ZINC000000179008 371551719 /nfs/dbraw/zinc/55/17/19/371551719.db2.gz NRTWAQJCJBUTAG-FMIVXFBMSA-N -1 0 282.255 2.786 50 10 CFCARM COc1cccc(-n2c(C)cc(CC(=O)[O-])c2C)c1 ZINC000003630628 371813857 /nfs/dbraw/zinc/81/38/57/371813857.db2.gz BMEJSSRLGVPEHW-UHFFFAOYSA-N -1 0 259.305 2.730 50 10 CFCARM Cc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccc[nH]2)C1=O ZINC000017857803 372136499 /nfs/dbraw/zinc/13/64/99/372136499.db2.gz CHOCQGLIHOQWMM-XFXZXTDPSA-N -1 0 295.298 2.830 50 10 CFCARM [O-]c1c(Cl)cc(Cl)cc1CN1CCn2cncc2C1 ZINC000072164980 304843993 /nfs/dbraw/zinc/84/39/93/304843993.db2.gz CGYAAWDKMPGXGF-UHFFFAOYSA-N -1 0 298.173 2.911 50 10 CFCARM CC(C)Cc1ccc2c(N)c(C(=O)[O-])sc2n1 ZINC000027527583 171519532 /nfs/dbraw/zinc/51/95/32/171519532.db2.gz CZQKVWVHONXLGD-UHFFFAOYSA-N -1 0 250.323 2.775 50 10 CFCARM O=C([O-])[C@@H]1Nc2ccc(Br)cc2[C@H]2C=CC[C@@H]21 ZINC000004959624 326813542 /nfs/dbraw/zinc/81/35/42/326813542.db2.gz REGZZMYIDMVSBE-HOTUBEGUSA-N -1 0 294.148 2.988 50 10 CFCARM COCCn1c(CCC(=O)[O-])ccc1-c1ccccc1 ZINC000002871842 371761691 /nfs/dbraw/zinc/76/16/91/371761691.db2.gz WEIYXVJWDHERHM-UHFFFAOYSA-N -1 0 273.332 2.819 50 10 CFCARM COc1ccccc1OCc1cc(C(=O)[O-])oc1C ZINC000003075264 371770105 /nfs/dbraw/zinc/77/01/05/371770105.db2.gz NLWFWXJLCMOJPQ-UHFFFAOYSA-N -1 0 262.261 2.874 50 10 CFCARM Cc1cc(C=C2NC(=O)[N-]C2=O)c(C)n1-c1ccc(C)cc1 ZINC000013799545 372049719 /nfs/dbraw/zinc/04/97/19/372049719.db2.gz UTFJAGULVKXJSH-DHDCSXOGSA-N -1 0 295.342 2.787 50 10 CFCARM Cc1cccc(C(=O)Nc2ccc(O)cc2C(=O)[O-])c1 ZINC000000211676 169576549 /nfs/dbraw/zinc/57/65/49/169576549.db2.gz SVCYDIQFYLNSGO-UHFFFAOYSA-N -1 0 271.272 2.651 50 10 CFCARM CCOC(=O)c1sc2c(nc3cc(C)ccn32)c1[O-] ZINC000045027525 285979121 /nfs/dbraw/zinc/97/91/21/285979121.db2.gz BLYNQNHLBPPJLL-UHFFFAOYSA-N -1 0 276.317 2.740 50 10 CFCARM COc1ccc(OCc2cc(C(=O)[O-])oc2C)cc1 ZINC000004697315 170000705 /nfs/dbraw/zinc/00/07/05/170000705.db2.gz KUTPZFVJHJBNPF-UHFFFAOYSA-N -1 0 262.261 2.874 50 10 CFCARM Cc1ccc(-c2ccc(C=C3C(=O)[N-]C(=O)NC3=O)o2)cc1 ZINC000008995838 170360979 /nfs/dbraw/zinc/36/09/79/170360979.db2.gz JTKIZRWVKQEKAS-UHFFFAOYSA-N -1 0 296.282 2.845 50 10 CFCARM COc1ccc(Cl)c2c1N[C@H](C(=O)[O-])[C@H]1CC=C[C@H]21 ZINC000008473616 295143451 /nfs/dbraw/zinc/14/34/51/295143451.db2.gz GFAATJGDWAOIDJ-UBJUHAIHSA-N -1 0 279.723 2.887 50 10 CFCARM C[C@@H]1Nc2c(C(=O)[O-])ccc([N+](=O)[O-])c2[C@H]2C=CC[C@H]21 ZINC000012384961 626395945 /nfs/dbraw/zinc/39/59/45/626395945.db2.gz XDEAZJBQCHGLHV-CIUDSAMLSA-N -1 0 274.276 2.767 50 10 CFCARM [O-]c1c2oc3c(c2ccc1CN1CCOCC1)CCCC3 ZINC000033295342 346310594 /nfs/dbraw/zinc/31/05/94/346310594.db2.gz IFANRYFRMFAZHI-UHFFFAOYSA-N -1 0 287.359 2.849 50 10 CFCARM CCCN1C(=N)C(=Cc2ccc(OC)cc2)C(=O)[N-]C1=O ZINC000033469817 372496430 /nfs/dbraw/zinc/49/64/30/372496430.db2.gz PYQUYFTXKRTPQM-OSDDNURYSA-N -1 0 287.319 2.858 50 10 CFCARM O=[N+]([O-])c1ccc([O-])c(CNc2cccc(O)c2)c1 ZINC000037246053 372662641 /nfs/dbraw/zinc/66/26/41/372662641.db2.gz PDIDOROAESSGMH-UHFFFAOYSA-N -1 0 260.249 2.618 50 10 CFCARM CNc1cc(C(=O)[O-])c(Nc2ccccc2)c(F)c1N ZINC000082238092 374728074 /nfs/dbraw/zinc/72/80/74/374728074.db2.gz ZPXZGLKEUFRIQG-UHFFFAOYSA-N -1 0 275.283 2.891 50 10 CFCARM CCOC(=O)c1cc(C)n(-c2ccc(C(=O)[O-])cc2)c1C ZINC000001610382 169724518 /nfs/dbraw/zinc/72/45/18/169724518.db2.gz NPBGZYKFJSAZBV-UHFFFAOYSA-N -1 0 287.315 2.969 50 10 CFCARM Cc1csc(-c2coc3c(O)c([O-])ccc3c2=O)n1 ZINC000006452284 170202446 /nfs/dbraw/zinc/20/24/46/170202446.db2.gz JQGPLJLQKKFASE-UHFFFAOYSA-N -1 0 275.285 2.636 50 10 CFCARM O=C1c2ccccc2C(=O)c2c3c([O-])csc3ccc21 ZINC000003845264 304643810 /nfs/dbraw/zinc/64/38/10/304643810.db2.gz NERBQHFMMWJKMW-UHFFFAOYSA-N -1 0 280.304 2.750 50 10 CFCARM C[C@@H]1Nc2c(C(=O)[O-])ccc([N+](=O)[O-])c2[C@H]2C=CC[C@@H]21 ZINC000012384963 626395847 /nfs/dbraw/zinc/39/58/47/626395847.db2.gz XDEAZJBQCHGLHV-YIZRAAEISA-N -1 0 274.276 2.767 50 10 CFCARM Cc1nc(N)sc1-c1csc([N-]c2ncccn2)n1 ZINC000003998698 371827161 /nfs/dbraw/zinc/82/71/61/371827161.db2.gz FHVNBKUGDCJKHS-UHFFFAOYSA-N -1 0 290.377 2.691 50 10 CFCARM C[C@@H](NC(=O)c1cccc(C(=O)[O-])c1)c1ccccc1O ZINC000097698833 375579402 /nfs/dbraw/zinc/57/94/02/375579402.db2.gz PNNQMKDZHZSCLP-SNVBAGLBSA-N -1 0 285.299 2.581 50 10 CFCARM Nc1[n-]n2c(nc3c(c2=O)CCC3)c1N=Nc1ccccc1 ZINC000103674937 375758126 /nfs/dbraw/zinc/75/81/26/375758126.db2.gz YYBGAFLEVZCTAX-VHEBQXMUSA-N -1 0 294.318 2.509 50 10 CFCARM CCOc1cccc2c1N[C@H](C(=O)[O-])[C@@H]1CC=C[C@@H]21 ZINC000216194191 382782020 /nfs/dbraw/zinc/78/20/20/382782020.db2.gz GRFQAIBGNQTAEC-PXWWUCIGSA-N -1 0 259.305 2.624 50 10 CFCARM O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=Cc1cccnc1 ZINC000016488418 134696224 /nfs/dbraw/zinc/69/62/24/134696224.db2.gz RLTYLOVZSOTXHF-LCYFTJDESA-N -1 0 293.282 2.588 50 10 CFCARM CCOc1cccc2c1N[C@@H](C(=O)[O-])[C@@H]1CC=C[C@H]21 ZINC000006870603 260024067 /nfs/dbraw/zinc/02/40/67/260024067.db2.gz GRFQAIBGNQTAEC-GLXFQSAKSA-N -1 0 259.305 2.624 50 10 CFCARM Nc1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1 ZINC000004365599 303494816 /nfs/dbraw/zinc/49/48/16/303494816.db2.gz PPVRMPPLECDING-CCEZHUSRSA-N -1 0 277.305 2.931 50 10 CFCARM O=c1cc(-c2ccccc2)oc2cc([O-])c(O)cc12 ZINC000003871176 304816817 /nfs/dbraw/zinc/81/68/17/304816817.db2.gz GSAOUZGPXSGVRS-UHFFFAOYSA-N -1 0 254.241 2.871 50 10 biogenic,in-vivo CFCARM Cc1cc(=O)n2[n-]c(=O)c(N=Nc3ccccc3F)c2[nH]1 ZINC000334159062 348445411 /nfs/dbraw/zinc/44/54/11/348445411.db2.gz UUFWBAJHWXVSPJ-UHFFFAOYSA-N -1 0 287.254 2.591 50 10 CFCARM Cc1[n-]n(C)c(=O)c1N=Nc1ccc([N+](=O)[O-])cc1 ZINC000004389860 371854988 /nfs/dbraw/zinc/85/49/88/371854988.db2.gz HTDVJTFLFJJPGW-OUKQBFOZSA-N -1 0 261.241 2.758 50 10 CFCARM C[C@H](NC(=O)c1cccc(C(=O)[O-])c1)c1ccccc1O ZINC000097698832 375579007 /nfs/dbraw/zinc/57/90/07/375579007.db2.gz PNNQMKDZHZSCLP-JTQLQIEISA-N -1 0 285.299 2.581 50 10 CFCARM O=c1[nH][n-]c(-c2ccccc2)c1C=Nc1ccc(F)cc1F ZINC000100411622 375621081 /nfs/dbraw/zinc/62/10/81/375621081.db2.gz YZAUNXQNVLORIX-FMIVXFBMSA-N -1 0 299.280 2.795 50 10 CFCARM CSC1=NC(=O)C(=N[N-]c2ccc(F)cc2F)C(=O)N1 ZINC000017752195 533077396 /nfs/dbraw/zinc/07/73/96/533077396.db2.gz WARCUVVJOPINGX-WUKNDPDISA-N -1 0 298.274 2.891 50 10 CFCARM CCNc1c(C(=O)[O-])ccc2c1C(=O)c1ccccc1C2=O ZINC000003896803 285623164 /nfs/dbraw/zinc/62/31/64/285623164.db2.gz YDFHMUWZGLTUIG-UHFFFAOYSA-N -1 0 295.294 2.592 50 10 CFCARM CN(C(=O)c1cccc(O)c1O)[C@H]1CCc2ccccc21 ZINC000192962780 335329501 /nfs/dbraw/zinc/32/95/01/335329501.db2.gz RCOTVRIAVOIIAK-AWEZNQCLSA-N -1 0 283.327 2.857 50 10 CFCARM Cn1cccc1C=C1C(=O)[N-]C(=O)N(c2ccccc2)C1=O ZINC000013774376 372049777 /nfs/dbraw/zinc/04/97/77/372049777.db2.gz BQKXFSHVCPBHAY-RAXLEYEMSA-N -1 0 295.298 2.532 50 10 CFCARM O=c1[nH][n-]c(C(F)(F)F)c1C=Nc1ccccc1Cl ZINC000100408751 375621139 /nfs/dbraw/zinc/62/11/39/375621139.db2.gz TVYKPJDGBLQHDD-AATRIKPKSA-N -1 0 289.644 2.684 50 10 CFCARM CCOc1cccc2c1N[C@@H](C(=O)[O-])[C@H]1CC=C[C@H]21 ZINC000006870602 260023956 /nfs/dbraw/zinc/02/39/56/260023956.db2.gz GRFQAIBGNQTAEC-OLUVUFQESA-N -1 0 259.305 2.624 50 10 CFCARM Cc1cc(/C=C2\NC(=O)[N-]C2=O)c(C)n1-c1ccccc1C ZINC000013471269 372028277 /nfs/dbraw/zinc/02/82/77/372028277.db2.gz WYIHAUUPDQZTGK-ZROIWOOFSA-N -1 0 295.342 2.583 50 10 CFCARM O=C1[N-]C(=O)C(=Cc2ccc(Cl)cc2Cl)C(=O)N1 ZINC000017112513 372127745 /nfs/dbraw/zinc/12/77/45/372127745.db2.gz WAAZGQNLGMOSCN-UHFFFAOYSA-N -1 0 285.086 2.583 50 10 CFCARM O=C([O-])[C@H]1Nc2ccc(Br)cc2[C@H]2C=CC[C@H]21 ZINC000002572851 304209435 /nfs/dbraw/zinc/20/94/35/304209435.db2.gz REGZZMYIDMVSBE-SBMIAAHKSA-N -1 0 294.148 2.988 50 10 CFCARM CCN1C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)SC1=S ZINC000001601184 285150206 /nfs/dbraw/zinc/15/02/06/285150206.db2.gz CEETYXVJXDXKBT-YFHOEESVSA-N -1 0 293.369 2.606 50 10 CFCARM O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=Cc1ccco1 ZINC000008837664 280277095 /nfs/dbraw/zinc/27/70/95/280277095.db2.gz FRHKAWLBQUZJAR-XFXZXTDPSA-N -1 0 298.323 2.522 50 10 CFCARM C[C@@H]1Nc2c(C(=O)[O-])ccc([N+](=O)[O-])c2[C@@H]2C=CC[C@@H]21 ZINC000822499904 781903372 /nfs/dbraw/zinc/90/33/72/781903372.db2.gz XDEAZJBQCHGLHV-DJLDLDEBSA-N -1 0 274.276 2.767 50 10 CFCARM Cc1cc(/C=C2/NC(=O)[N-]C2=O)c(C)n1-c1ccc(C)cc1 ZINC000000110574 371532649 /nfs/dbraw/zinc/53/26/49/371532649.db2.gz UTFJAGULVKXJSH-OQLLNIDSSA-N -1 0 295.342 2.583 50 10 CFCARM O=c1c2ccc([O-])cc2occ1-c1ccc(O)c(O)c1 ZINC000000391976 371603651 /nfs/dbraw/zinc/60/36/51/371603651.db2.gz DDKGKOOLFLYZDL-UHFFFAOYSA-N -1 0 270.240 2.577 50 10 endogenous,in-man CFCARM O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=Cc1ccc[nH]1 ZINC000009043024 393470860 /nfs/dbraw/zinc/47/08/60/393470860.db2.gz MHQXFDJJBPXPHX-FMIVXFBMSA-N -1 0 297.339 2.686 50 10 CFCARM CCOC(=O)c1cc(CC(=O)[O-])n(-c2ccccc2)c1C ZINC000022017171 171349571 /nfs/dbraw/zinc/34/95/71/171349571.db2.gz XZWXNGQOLBONQM-UHFFFAOYSA-N -1 0 287.315 2.590 50 10 CFCARM O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=Cc1ccc[nH]1 ZINC000000501759 371631910 /nfs/dbraw/zinc/63/19/10/371631910.db2.gz PKJZXZGSIFOFSD-FMIVXFBMSA-N -1 0 281.271 2.521 50 10 CFCARM Cc1cc(/C=C/C(=O)[O-])c(C)n1-c1ccc2c(c1)OCO2 ZINC000003407861 371798738 /nfs/dbraw/zinc/79/87/38/371798738.db2.gz YVGAXCXQCGOXLW-ZZXKWVIFSA-N -1 0 285.299 2.921 50 10 CFCARM [O-]c1c(Cl)cc(Cl)cc1CN1CCOCC1 ZINC000031969705 372424002 /nfs/dbraw/zinc/42/40/02/372424002.db2.gz NBTBIZYFQFBWFA-UHFFFAOYSA-N -1 0 262.136 2.531 50 10 CFCARM O=c1[nH][n-]c(-c2ccccc2)c1C=Nc1ccc(F)cc1F ZINC000100411624 375621249 /nfs/dbraw/zinc/62/12/49/375621249.db2.gz YZAUNXQNVLORIX-XFXZXTDPSA-N -1 0 299.280 2.795 50 10 CFCARM O=C([O-])C1=NN(c2ccccc2)C(=O)/C1=C\c1cccs1 ZINC000005483417 170103822 /nfs/dbraw/zinc/10/38/22/170103822.db2.gz IFFHYHVRFYCZAR-XFXZXTDPSA-N -1 0 298.323 2.619 50 10 CFCARM CCOC(=O)c1cc(C)n(-c2cccc(C(=O)[O-])c2)c1C ZINC000032919497 326898451 /nfs/dbraw/zinc/89/84/51/326898451.db2.gz DBIBUFQOGDQCLR-UHFFFAOYSA-N -1 0 287.315 2.969 50 10 CFCARM CC(=C1SC(=S)N=C1[O-])c1ccc(Cl)c(O)c1 ZINC000001319414 527510362 /nfs/dbraw/zinc/51/03/62/527510362.db2.gz LMXHQXJTJXHYKD-WEVVVXLNSA-N -1 0 285.777 2.925 50 10 CFCARM Cc1cc(C=C2NC(=O)[N-]C2=O)c(C)n1-c1ccccn1 ZINC000000473927 371624263 /nfs/dbraw/zinc/62/42/63/371624263.db2.gz HWVJXKOBZHVQIQ-XYOKQWHBSA-N -1 0 282.303 2.510 50 10 CFCARM CCc1ccc(N=Nc2c(N)[n-]n3c2nc(C)cc3=O)cc1 ZINC000096191607 375475176 /nfs/dbraw/zinc/47/51/76/375475176.db2.gz PDTAQDKTINXZLR-VHEBQXMUSA-N -1 0 296.334 2.891 50 10 CFCARM CCN1C(=O)/C(=C\c2ccc(C(=O)[O-])cc2)SC1=S ZINC000004481856 285150195 /nfs/dbraw/zinc/15/01/95/285150195.db2.gz CEETYXVJXDXKBT-JXMROGBWSA-N -1 0 293.369 2.606 50 10 CFCARM CCn1nc(C)c(-c2c([O-])c(=O)n(C)c3ccccc32)c1C ZINC000526052599 261082921 /nfs/dbraw/zinc/08/29/21/261082921.db2.gz ROTNVNODPAPESE-UHFFFAOYSA-N -1 0 297.358 2.744 50 10 CFCARM Cc1cc(C=C2NC(=O)[N-]C2=O)c(C)n1-c1ccccc1F ZINC000013801492 372049577 /nfs/dbraw/zinc/04/95/77/372049577.db2.gz KDLXUWDMZQKAOC-JYRVWZFOSA-N -1 0 299.305 2.618 50 10 CFCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1ccc[nH]1 ZINC000009058772 393471101 /nfs/dbraw/zinc/47/11/01/393471101.db2.gz JOMLKGQUNVDHQN-WQLSENKSSA-N -1 0 299.261 2.661 50 10 CFCARM CCN1C(=O)/C(=C\c2cccc(C(=O)[O-])c2)SC1=S ZINC000004819747 170022822 /nfs/dbraw/zinc/02/28/22/170022822.db2.gz XQNMLDQBEDTKTB-JXMROGBWSA-N -1 0 293.369 2.606 50 10 CFCARM Cc1ccc(C(=O)Nc2ccc(O)cc2C(=O)[O-])cc1 ZINC000004825796 170024563 /nfs/dbraw/zinc/02/45/63/170024563.db2.gz AAUCFFHULPLITE-UHFFFAOYSA-N -1 0 271.272 2.651 50 10 CFCARM Cc1ccc(S(=O)(=O)[N-]c2ccc(O)cc2)s1 ZINC000020256174 171110929 /nfs/dbraw/zinc/11/09/29/171110929.db2.gz BPUASWFKPAYYIK-UHFFFAOYSA-N -1 0 269.347 2.563 50 10 CFCARM CC(=O)Nc1ccc(-n2c(C)ccc2C)c(C(=O)[O-])c1 ZINC000004638842 278187203 /nfs/dbraw/zinc/18/72/03/278187203.db2.gz OQLWKWMHQJQVEW-UHFFFAOYSA-N -1 0 272.304 2.751 50 10 CFCARM O=C([O-])[C@@H]1Nc2ccc(Br)cc2[C@@H]2C=CC[C@@H]21 ZINC000004959623 326813481 /nfs/dbraw/zinc/81/34/81/326813481.db2.gz REGZZMYIDMVSBE-VDDIYKPWSA-N -1 0 294.148 2.988 50 10 CFCARM Cc1nc(-c2coc3c(O)c([O-])ccc3c2=O)cs1 ZINC000004026732 371829423 /nfs/dbraw/zinc/82/94/23/371829423.db2.gz VMVYMIWOVFQGAH-UHFFFAOYSA-N -1 0 275.285 2.636 50 10 CFCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc[nH]3)C2=O)c1 ZINC000008664814 371898035 /nfs/dbraw/zinc/89/80/35/371898035.db2.gz NIHUFAQPUIVLKQ-LCYFTJDESA-N -1 0 295.298 2.830 50 10 CFCARM Cc1ccc(N=Nc2c(O)n(-c3ccccc3)[n-]c2=O)cc1 ZINC000245239250 382996821 /nfs/dbraw/zinc/99/68/21/382996821.db2.gz GUYUPWKVBCLPRK-CQSZACIVSA-N -1 0 294.314 2.525 50 10 CFCARM O=C([O-])c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O ZINC000003884567 304253954 /nfs/dbraw/zinc/25/39/54/304253954.db2.gz ZHLRCPOFSPCJPL-UHFFFAOYSA-N -1 0 286.670 2.814 50 10 CFCARM O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=Cc1ccco1 ZINC000009109556 393470249 /nfs/dbraw/zinc/47/02/49/393470249.db2.gz NRTWAQJCJBUTAG-XFXZXTDPSA-N -1 0 282.255 2.786 50 10 CFCARM CCOC(=O)c1sc2c(nc3c(C)cccn32)c1[O-] ZINC000045027524 393568565 /nfs/dbraw/zinc/56/85/65/393568565.db2.gz XKTZPJDOSMIVDI-UHFFFAOYSA-N -1 0 276.317 2.740 50 10 CFCARM COC(=O)c1sc2c(cnc3ccccc23)c1[O-] ZINC000026508018 292041047 /nfs/dbraw/zinc/04/10/47/292041047.db2.gz AUBJQRCRVBKCJZ-UHFFFAOYSA-N -1 0 259.286 2.942 50 10 CFCARM Cc1cc(C=O)c(C)n1-c1cc(C(=O)[O-])ccc1C ZINC000000248328 301266367 /nfs/dbraw/zinc/26/63/67/301266367.db2.gz JROHLCMQZNZGHG-UHFFFAOYSA-N -1 0 257.289 2.913 50 10 CFCARM O=C([O-])c1ccc(NNC(=S)Nc2ccccc2)cc1 ZINC000002166100 371718978 /nfs/dbraw/zinc/71/89/78/371718978.db2.gz VVCQNBWRFXIRSN-UHFFFAOYSA-N -1 0 287.344 2.698 50 10 CFCARM CCOc1cccc2c1N[C@H](C(=O)[O-])[C@@H]1CC=C[C@H]21 ZINC000004234945 371841774 /nfs/dbraw/zinc/84/17/74/371841774.db2.gz GRFQAIBGNQTAEC-UDZFHETQSA-N -1 0 259.305 2.624 50 10 CFCARM CCN(C(=O)/C=C\c1cncc(O)c1)c1ccccc1 ZINC000222094136 382800875 /nfs/dbraw/zinc/80/08/75/382800875.db2.gz ZNURZNHKEARDNC-HJWRWDBZSA-N -1 0 268.316 2.854 50 10 CFCARM O=c1oc2ccccc2c([O-])c1N=Nc1ccccc1 ZINC000252552542 383419622 /nfs/dbraw/zinc/41/96/22/383419622.db2.gz UVYGOGHJQSRUMJ-ZDUSSCGKSA-N -1 0 266.256 2.941 50 10 CFCARM O=S(=O)([O-])c1ccc(/N=N/N2CCCCCC2)cc1 ZINC000001789145 304768635 /nfs/dbraw/zinc/76/86/35/304768635.db2.gz MJOBQUQDNFRILP-BUHFOSPRSA-N -1 0 283.353 2.808 50 10 CFCARM O=C([O-])[C@@H]1Nc2ccc(Br)cc2[C@@H]2C=CC[C@H]21 ZINC000004959625 326813551 /nfs/dbraw/zinc/81/35/51/326813551.db2.gz REGZZMYIDMVSBE-KBVBSXBZSA-N -1 0 294.148 2.988 50 10 CFCARM COCCn1c(CCC(=O)[O-])ccc1-c1cccs1 ZINC000003016960 371768468 /nfs/dbraw/zinc/76/84/68/371768468.db2.gz OUPWMGCRMSJGAJ-UHFFFAOYSA-N -1 0 279.361 2.880 50 10 CFCARM Cc1nc(C)c(S(=O)(=O)[N-]c2ccc(O)c(C)c2)s1 ZINC000095464218 375458433 /nfs/dbraw/zinc/45/84/33/375458433.db2.gz SXEJVFYIJHKMBP-UHFFFAOYSA-N -1 0 298.389 2.575 50 10 CFCARM O=S(=O)([O-])c1ccc(/N=N/N(O)c2ccccc2)cc1 ZINC000022018660 171349542 /nfs/dbraw/zinc/34/95/42/171349542.db2.gz LVPANEDTXBGDGD-BUHFOSPRSA-N -1 0 293.304 2.828 50 10 CFCARM Cc1cc(C=O)c(C)n1-c1cccc(C(=O)[O-])c1C ZINC000000308790 301267121 /nfs/dbraw/zinc/26/71/21/301267121.db2.gz LQCHZVZBSQAVDA-UHFFFAOYSA-N -1 0 257.289 2.913 50 10 CFCARM O=C([O-])CCN1C(=O)C(=C2CCCCCC2)SC1=S ZINC000001261114 304052643 /nfs/dbraw/zinc/05/26/43/304052643.db2.gz OJSYQBBXPIPBGL-UHFFFAOYSA-N -1 0 299.417 2.930 50 10 CFCARM O=C([O-])[C@@H]1Nc2ccc(Br)cc2[C@H]2C=CC[C@H]21 ZINC000000196523 304154854 /nfs/dbraw/zinc/15/48/54/304154854.db2.gz REGZZMYIDMVSBE-YGOYTEALSA-N -1 0 294.148 2.988 50 10 CFCARM O=c1cc(-c2cccc(O)c2)oc2cc([O-])c(O)cc12 ZINC000000057757 371519956 /nfs/dbraw/zinc/51/99/56/371519956.db2.gz YLQLFNHURAYJDR-UHFFFAOYSA-N -1 0 270.240 2.577 50 10 biogenic,in-vitro CFCARM O=S(=O)([N-]c1ccc(O)c(Cl)c1)c1cccs1 ZINC000000073737 371523192 /nfs/dbraw/zinc/52/31/92/371523192.db2.gz UBSQSQLJOBQCJF-UHFFFAOYSA-N -1 0 289.765 2.908 50 10 CFCARM CCN1C(=O)/C(=C\c2ccccc2C(=O)[O-])SC1=S ZINC000016905129 372121393 /nfs/dbraw/zinc/12/13/93/372121393.db2.gz XTLXDTJVUKAPNV-JXMROGBWSA-N -1 0 293.369 2.606 50 10 CFCARM Cc1ccc(N=Nc2c(O)n(-c3ccccc3)[n-]c2=O)cc1 ZINC000245239249 382997023 /nfs/dbraw/zinc/99/70/23/382997023.db2.gz GUYUPWKVBCLPRK-AWEZNQCLSA-N -1 0 294.314 2.525 50 10 CFCARM Cc1cc(=O)n2[n-]c(N)c(N=Nc3ccccc3)c2n1 ZINC000101472256 397593391 /nfs/dbraw/zinc/59/33/91/397593391.db2.gz WDTXYNDTDNJONO-WUKNDPDISA-N -1 0 268.280 2.741 50 10 CFCARM O=C([O-])c1cc(O)ccc1NC(=O)c1ccccc1Cl ZINC000005092800 170066114 /nfs/dbraw/zinc/06/61/14/170066114.db2.gz PBMSYGPVXIABDU-UHFFFAOYSA-N -1 0 291.690 2.996 50 10 CFCARM COc1ccc(Cl)c2c1N[C@@H](C(=O)[O-])[C@H]1CC=C[C@H]21 ZINC000008473618 295143364 /nfs/dbraw/zinc/14/33/64/295143364.db2.gz GFAATJGDWAOIDJ-YVZVNANGSA-N -1 0 279.723 2.887 50 10 CFCARM CN(C(=O)c1cccc(O)c1O)[C@@H]1CCc2ccccc21 ZINC000192962765 335329446 /nfs/dbraw/zinc/32/94/46/335329446.db2.gz RCOTVRIAVOIIAK-CQSZACIVSA-N -1 0 283.327 2.857 50 10 CFCARM Cc1cc(/C=C2/NC(=O)[N-]C2=O)c(C)n1-c1cccc(C)c1 ZINC000000110547 371532968 /nfs/dbraw/zinc/53/29/68/371532968.db2.gz ZCVOMPOLGCGBMC-OQLLNIDSSA-N -1 0 295.342 2.583 50 10 CFCARM Cc1cc(C=O)c(C)n1-c1ccc(O[C@@H](C)C(=O)[O-])cc1 ZINC000000527361 371635666 /nfs/dbraw/zinc/63/56/66/371635666.db2.gz NNWLCURZXVIPEC-LBPRGKRZSA-N -1 0 287.315 2.759 50 10 CFCARM COCc1[n-]n(C)c(=O)c1N=Nc1ccc(C)cc1 ZINC000004323476 371849233 /nfs/dbraw/zinc/84/92/33/371849233.db2.gz LCQYFMGLGCTYJK-CCEZHUSRSA-N -1 0 260.297 2.996 50 10 CFCARM COc1cccc(C(C)=C2SC(=S)N=C2[O-])c1 ZINC000017146162 372129511 /nfs/dbraw/zinc/12/95/11/372129511.db2.gz OMWPBMOIAWYRIM-JXMROGBWSA-N -1 0 265.359 2.574 50 10 CFCARM O=S(=O)([O-])NNc1ccc(N=Nc2ccccc2)cc1 ZINC000254804518 189996159 /nfs/dbraw/zinc/99/61/59/189996159.db2.gz TZKDKKHSIYNFRY-UHFFFAOYSA-N -1 0 292.320 2.821 50 10 CFCARM Cc1[n-]n(C)c(=O)c1N=Nc1ccc2c(c1)COCO2 ZINC000004709796 170002782 /nfs/dbraw/zinc/00/27/82/170002782.db2.gz NWMNVCRSDOULMY-PFONDFGASA-N -1 0 274.280 2.716 50 10 CFCARM Cc1ccc(C(=O)c2cc(O)c([O-])c([N+](=O)[O-])c2)cc1 ZINC000035342789 172135277 /nfs/dbraw/zinc/13/52/77/172135277.db2.gz MIQPIUSUKVNLNT-UHFFFAOYSA-N -1 0 273.244 2.545 50 10 fda CFCARM COc1ccc(C([O-])=C2C(=O)c3ccccc3C2=O)cc1 ZINC000100004456 295077549 /nfs/dbraw/zinc/07/75/49/295077549.db2.gz NJSFXAKMNPVRCR-UHFFFAOYSA-N -1 0 280.279 2.573 50 10 CFCARM COc1ccc(Cl)c2c1N[C@H](C(=O)[O-])[C@H]1CC=C[C@@H]21 ZINC000020242692 295143400 /nfs/dbraw/zinc/14/34/00/295143400.db2.gz GFAATJGDWAOIDJ-LWINAJNOSA-N -1 0 279.723 2.887 50 10 CFCARM O=C1c2ccccc2C(=O)C1=C([O-])c1cccs1 ZINC000100937369 304576406 /nfs/dbraw/zinc/57/64/06/304576406.db2.gz WPOSJVZKTZUSBO-UHFFFAOYSA-N -1 0 256.282 2.626 50 10 CFCARM Cc1cc(C(F)(F)F)c2c(N)c(C(=O)[O-])sc2n1 ZINC000004228009 301158499 /nfs/dbraw/zinc/15/84/99/301158499.db2.gz SWVQIDPOEAYPAU-UHFFFAOYSA-N -1 0 276.239 2.904 50 10 CFCARM CSCC[C@H](NC(=O)c1ccc(C(C)C)cc1)C(=O)[O-] ZINC000012382928 371956966 /nfs/dbraw/zinc/95/69/66/371956966.db2.gz QEDVWDYAULXVIW-ZDUSSCGKSA-N -1 0 295.404 2.746 50 10 CFCARM Cc1ccccc1C(=O)Nc1ccc(O)cc1C(=O)[O-] ZINC000004825121 170024654 /nfs/dbraw/zinc/02/46/54/170024654.db2.gz YANVMUWACANTNI-UHFFFAOYSA-N -1 0 271.272 2.651 50 10 CFCARM COc1ccc2cc3c(N)c(C(=O)[O-])sc3nc2c1 ZINC000019735278 295279098 /nfs/dbraw/zinc/27/90/98/295279098.db2.gz PUIPQJNSZCRUCB-UHFFFAOYSA-N -1 0 274.301 2.739 50 10 CFCARM O=C([O-])[C@@H]1Nc2c(Cl)ccc([N+](=O)[O-])c2[C@H]2C=CC[C@H]21 ZINC000022204676 304154753 /nfs/dbraw/zinc/15/47/53/304154753.db2.gz SIPMQZFVMNEOFU-MVKOHCKWSA-N -1 0 294.694 2.787 50 10 CFCARM O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=Cc1ccoc1 ZINC000000087055 371527163 /nfs/dbraw/zinc/52/71/63/371527163.db2.gz FZEKARQRBCLVKV-XYOKQWHBSA-N -1 0 282.255 2.786 50 10 CFCARM Oc1ccc(-c2csc([N-]c3ncccn3)n2)cc1O ZINC000000202220 371558029 /nfs/dbraw/zinc/55/80/29/371558029.db2.gz AXEGYQIJLMUXKW-UHFFFAOYSA-N -1 0 286.316 2.755 50 10 CFCARM CCOC(=O)c1sc(SC)c(C(=O)OCC)c1[O-] ZINC000000481489 371628158 /nfs/dbraw/zinc/62/81/58/371628158.db2.gz KTJAKAXEDBGSJJ-UHFFFAOYSA-N -1 0 290.362 2.529 50 10 CFCARM O=c1cc(-c2ccccc2)oc2cc([O-])c(O)c(O)c12 ZINC000003871633 371820756 /nfs/dbraw/zinc/82/07/56/371820756.db2.gz FXNFHKRTJBSTCS-UHFFFAOYSA-N -1 0 270.240 2.577 50 10 aggregator,biogenic,in-vivo CFCARM O=c1[nH][n-]c(C(F)(F)F)c1C=Nc1ccccc1Cl ZINC000100408744 375621175 /nfs/dbraw/zinc/62/11/75/375621175.db2.gz TVYKPJDGBLQHDD-WAYWQWQTSA-N -1 0 289.644 2.684 50 10 CFCARM Cc1cc(C=O)c(C)n1-c1ccc(O[C@H](C)C(=O)[O-])cc1 ZINC000000527362 169662366 /nfs/dbraw/zinc/66/23/66/169662366.db2.gz NNWLCURZXVIPEC-GFCCVEGCSA-N -1 0 287.315 2.759 50 10 CFCARM CCOC(=O)c1sc2c(nc3ccc(C)cn32)c1[O-] ZINC000045027526 393567813 /nfs/dbraw/zinc/56/78/13/393567813.db2.gz NMLYGIYJCBNQPG-UHFFFAOYSA-N -1 0 276.317 2.740 50 10 CFCARM O=C1[N-]C(=O)C(=Cc2ccc(-c3ccccc3)cc2)C(=O)N1 ZINC000008743061 170353545 /nfs/dbraw/zinc/35/35/45/170353545.db2.gz DLURFPXTOYDCFS-UHFFFAOYSA-N -1 0 292.294 2.943 50 10 CFCARM C[C@@H]1Nc2c(C(=O)[O-])ccc([N+](=O)[O-])c2[C@@H]2C=CC[C@H]21 ZINC000015685116 651210660 /nfs/dbraw/zinc/21/06/60/651210660.db2.gz XDEAZJBQCHGLHV-XHNCKOQMSA-N -1 0 274.276 2.767 50 10 CFCARM O=C([O-])[C@@H]1Nc2c(Cl)ccc([N+](=O)[O-])c2[C@@H]2C=CC[C@@H]21 ZINC000035534065 304154670 /nfs/dbraw/zinc/15/46/70/304154670.db2.gz SIPMQZFVMNEOFU-PTZCXBDSSA-N -1 0 294.694 2.787 50 10 CFCARM Oc1ccc(C2=N[N-]c3nc4ccccc4nc3O2)cc1 ZINC000004648780 371869676 /nfs/dbraw/zinc/86/96/76/371869676.db2.gz UHKWVCHIWKZKQQ-UHFFFAOYSA-N -1 0 278.271 2.502 50 10 CFCARM Cn1cccc1/N=N/c1ccc(S(=O)(=O)[O-])cc1 ZINC000018192851 372142922 /nfs/dbraw/zinc/14/29/22/372142922.db2.gz MSHJUHBADWWHNT-OUKQBFOZSA-N -1 0 265.294 2.687 50 10 CFCARM Cc1cc(S(=O)(=O)[N-]c2ccc(O)cc2)cnc1Cl ZINC000095464211 375458495 /nfs/dbraw/zinc/45/84/95/375458495.db2.gz PBQDFEOEWZRNLN-UHFFFAOYSA-N -1 0 298.751 2.550 50 10 CFCARM Cc1ccc(C([O-])=C2C(=O)c3ccccc3C2=O)cc1 ZINC000100314028 375618445 /nfs/dbraw/zinc/61/84/45/375618445.db2.gz VZXQNPBGWKSHSD-UHFFFAOYSA-N -1 0 264.280 2.873 50 10 CFCARM O=c1oc2ccccc2c([O-])c1N=Nc1ccccc1 ZINC000252552540 383419948 /nfs/dbraw/zinc/41/99/48/383419948.db2.gz UVYGOGHJQSRUMJ-CYBMUJFWSA-N -1 0 266.256 2.941 50 10 CFCARM O=c1cc(-c2ccc(O)c(O)c2)oc2cc([O-])ccc12 ZINC000006092199 170175030 /nfs/dbraw/zinc/17/50/30/170175030.db2.gz PVFGJHYLIHMCQD-UHFFFAOYSA-N -1 0 270.240 2.577 50 10 biogenic,in-vivo CFCARM Cc1nc2sc(C(=O)[O-])c(N)c2c2c1COC(C)(C)C2 ZINC000020263962 260117426 /nfs/dbraw/zinc/11/74/26/260117426.db2.gz POWTZMPVRFFZOY-UHFFFAOYSA-N -1 0 292.360 2.736 50 10 CFCARM Nc1c2cc3c(nc2sc1C(=O)[O-])CCCCC3 ZINC000019203203 303493015 /nfs/dbraw/zinc/49/30/15/303493015.db2.gz DUIJLHWEIXOLBQ-UHFFFAOYSA-N -1 0 262.334 2.846 50 10 CFCARM COC(=O)c1cc([O-])c(C(=O)Nc2ccc(F)cc2)s1 ZINC000000480374 169652227 /nfs/dbraw/zinc/65/22/27/169652227.db2.gz MPUHEWNRNHESPG-UHFFFAOYSA-N -1 0 295.291 2.632 50 10 CFCARM Cc1cc(O)ccc1[N-]S(=O)(=O)c1cccs1 ZINC000004735749 170007789 /nfs/dbraw/zinc/00/77/89/170007789.db2.gz OVFJSJMEVZWKRQ-UHFFFAOYSA-N -1 0 269.347 2.563 50 10 CFCARM O=c1oc2ccccc2c([O-])c1N=Nc1ccccc1 ZINC000214074245 304696881 /nfs/dbraw/zinc/69/68/81/304696881.db2.gz UVYGOGHJQSRUMJ-CMTMBAJVSA-N -1 0 266.256 2.941 50 10 CFCARM O=Nc1c(C(=O)[O-])ccc2c1C(=O)c1ccccc1C2=O ZINC000003844572 304725445 /nfs/dbraw/zinc/72/54/45/304725445.db2.gz SMJCKISQWJHOEZ-UHFFFAOYSA-N -1 0 281.223 2.558 50 10 CFCARM O=C([O-])[C@@H]1Nc2c(Cl)ccc([N+](=O)[O-])c2[C@@H]2C=CC[C@H]21 ZINC000022204668 304154786 /nfs/dbraw/zinc/15/47/86/304154786.db2.gz SIPMQZFVMNEOFU-OPVBNTEQSA-N -1 0 294.694 2.787 50 10 CFCARM O=c1cc(-c2cccc(O)c2)oc2c(O)c([O-])ccc12 ZINC000000039320 371513890 /nfs/dbraw/zinc/51/38/90/371513890.db2.gz ZJZSQGDOCUHCCW-UHFFFAOYSA-N -1 0 270.240 2.577 50 10 CFCARM O=c1c(-c2ccc(O)cc2)coc2cc([O-])c(O)cc12 ZINC000000391977 371603632 /nfs/dbraw/zinc/60/36/32/371603632.db2.gz GYLUFQJZYAJQDI-UHFFFAOYSA-N -1 0 270.240 2.577 50 10 endogenous,in-man CFCARM COCCn1c(CCC(=O)[O-])ccc1-c1ccc(F)cc1 ZINC000002880697 371763272 /nfs/dbraw/zinc/76/32/72/371763272.db2.gz LFZQHTKVNRDHPF-UHFFFAOYSA-N -1 0 291.322 2.958 50 10 CFCARM O=c1c(-c2ccc([N+](=O)[O-])cc2)coc2c(O)c([O-])ccc12 ZINC000008379245 371898028 /nfs/dbraw/zinc/89/80/28/371898028.db2.gz UVNAKQKRGANHMN-UHFFFAOYSA-N -1 0 299.238 2.779 50 10 CFCARM COc1ccc(-n2c(C)cc(C(=O)[O-])c2C)c(OC)c1 ZINC000019398015 372158266 /nfs/dbraw/zinc/15/82/66/372158266.db2.gz WSKPDHPXWODPNW-UHFFFAOYSA-N -1 0 275.304 2.810 50 10 CFCARM O=C([O-])[C@H]1Nc2c(Cl)ccc([N+](=O)[O-])c2[C@H]2C=CC[C@H]21 ZINC000004237802 304209081 /nfs/dbraw/zinc/20/90/81/304209081.db2.gz SIPMQZFVMNEOFU-CVJICSNFSA-N -1 0 294.694 2.787 50 10 CFCARM CCCn1cc(C=C2C(=O)[N-]C(=O)NC2=O)c2ccccc21 ZINC000005050611 170061524 /nfs/dbraw/zinc/06/15/24/170061524.db2.gz PREIWDKPOJJYIZ-UHFFFAOYSA-N -1 0 297.314 2.641 50 10 CFCARM O=c1c(-c2ccccc2)coc2cc([O-])c(O)cc12 ZINC000005999775 170166795 /nfs/dbraw/zinc/16/67/95/170166795.db2.gz RELBLTGUBMEHHL-UHFFFAOYSA-N -1 0 254.241 2.871 50 10 CFCARM Cc1cc(C(F)(F)F)nc2sc(C(=O)[O-])c(N)c21 ZINC000008409896 170335197 /nfs/dbraw/zinc/33/51/97/170335197.db2.gz QGWVLKTUYSPSLF-UHFFFAOYSA-N -1 0 276.239 2.904 50 10 CFCARM Nc1ccc(/N=N/c2ccccc2)cc1S(=O)(=O)[O-] ZINC000005571996 346211745 /nfs/dbraw/zinc/21/17/45/346211745.db2.gz JPRDKNOOVOVBIQ-CCEZHUSRSA-N -1 0 277.305 2.931 50 10 CFCARM Nc1ccc(/N=N/c2cccc(C(=O)[O-])c2)c(N)c1 ZINC000102420078 185776930 /nfs/dbraw/zinc/77/69/30/185776930.db2.gz IWVIGXQZUULLNP-WUKNDPDISA-N -1 0 256.265 2.965 50 10 CFCARM Cc1nc(-c2c(C)oc3c(O)c([O-])ccc3c2=O)cs1 ZINC000005955713 371887203 /nfs/dbraw/zinc/88/72/03/371887203.db2.gz AOCKFCNJNJXNEF-UHFFFAOYSA-N -1 0 289.312 2.945 50 10 CFCARM Cc1cc(C=C2NC(=O)[N-]C2=O)c(C)n1-c1ccc(F)cc1 ZINC000013786068 372050254 /nfs/dbraw/zinc/05/02/54/372050254.db2.gz GJSRLJGGQRYSNH-ZSOIEALJSA-N -1 0 299.305 2.618 50 10 CFCARM Cc1cc(C=C2NC(=O)[N-]C2=O)c(C)n1-c1ccccn1 ZINC000033316684 372490847 /nfs/dbraw/zinc/49/08/47/372490847.db2.gz HWVJXKOBZHVQIQ-WQLSENKSSA-N -1 0 282.303 2.510 50 10 CFCARM CN(C)N=Nc1ccc(S(=O)(=O)[O-])c2ccccc12 ZINC000252602697 383422466 /nfs/dbraw/zinc/42/24/66/383422466.db2.gz FJKACDZLDUVXHG-UHFFFAOYSA-N -1 0 279.321 2.647 50 10 CFCARM COC(=O)c1sc2nc(C(C)(C)C)nc(C)c2c1[O-] ZINC000012505772 393473837 /nfs/dbraw/zinc/47/38/37/393473837.db2.gz WQMCYXKYMTWFAO-UHFFFAOYSA-N -1 0 280.349 2.789 50 10 CFCARM O=c1c(-c2ccc(O)cc2)coc2c(O)c([O-])ccc12 ZINC000006093399 170175723 /nfs/dbraw/zinc/17/57/23/170175723.db2.gz BMZFZTMWBCFKSS-UHFFFAOYSA-N -1 0 270.240 2.577 50 10 endogenous,in-man CFCARM COc1ccc(Cl)c2c1N[C@@H](C(=O)[O-])[C@@H]1CC=C[C@H]21 ZINC000008473621 295143452 /nfs/dbraw/zinc/14/34/52/295143452.db2.gz GFAATJGDWAOIDJ-JOAULVNJSA-N -1 0 279.723 2.887 50 10 CFCARM Nc1[n-]n2c(nc3c(c2=O)CCC3)c1N=Nc1ccccc1 ZINC000334159104 348445433 /nfs/dbraw/zinc/44/54/33/348445433.db2.gz YYBGAFLEVZCTAX-UHFFFAOYSA-N -1 0 294.318 2.509 50 10 CFCARM O=C([O-])[C@@H]1Nc2c(Cl)ccc([N+](=O)[O-])c2[C@H]2C=CC[C@@H]21 ZINC000035534068 304154794 /nfs/dbraw/zinc/15/47/94/304154794.db2.gz SIPMQZFVMNEOFU-OKTBNZSVSA-N -1 0 294.694 2.787 50 10 CFCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1cccc(Cl)c1 ZINC000000446656 371616978 /nfs/dbraw/zinc/61/69/78/371616978.db2.gz QAAIELFZKPGHJG-GXDHUFHOSA-N -1 0 298.729 2.801 50 10 CFCARM O=C1c2ccccc2C(=O)C1=C([O-])c1ccccc1 ZINC000100004885 375612037 /nfs/dbraw/zinc/61/20/37/375612037.db2.gz UURMMRCWXJLUKF-UHFFFAOYSA-N -1 0 250.253 2.565 50 10 CFCARM COc1ccc(Cl)c2c1N[C@H](C(=O)[O-])[C@@H]1CC=C[C@@H]21 ZINC000020242694 295143394 /nfs/dbraw/zinc/14/33/94/295143394.db2.gz GFAATJGDWAOIDJ-RWYTXXIDSA-N -1 0 279.723 2.887 50 10 CFCARM CC[C@]1(C)Cc2nc3sc(C(=O)[O-])c(N)c3cc2CO1 ZINC000020462941 372237289 /nfs/dbraw/zinc/23/72/89/372237289.db2.gz JURUVSLRDOZYPV-CQSZACIVSA-N -1 0 292.360 2.818 50 10 CFCARM CCOC(=O)c1sc2c(nc3cccc(C)n32)c1[O-] ZINC000045027523 285978914 /nfs/dbraw/zinc/97/89/14/285978914.db2.gz IEIITRZJTCZNRM-UHFFFAOYSA-N -1 0 276.317 2.740 50 10 CFCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1ccc(Cl)cc1 ZINC000013410520 280296484 /nfs/dbraw/zinc/29/64/84/280296484.db2.gz GOKZGGVCQGAUED-UVTDQMKNSA-N -1 0 298.729 2.801 50 10 CFCARM Cc1cc(C(=O)[O-])c(C)n1-c1ccc2c(c1)OCCO2 ZINC000019805148 301151046 /nfs/dbraw/zinc/15/10/46/301151046.db2.gz JEPFDDTWSVDERC-UHFFFAOYSA-N -1 0 273.288 2.564 50 10 CFCARM O=C([O-])CCN1C(=O)/C(=C/[C@H]2CC=CCC2)SC1=S ZINC000005830323 304052430 /nfs/dbraw/zinc/05/24/30/304052430.db2.gz HTLXXFIVEOKRQN-CUQRQBARSA-N -1 0 297.401 2.562 50 10 CFCARM O=c1cc(-c2ccccc2)oc2c(O)c([O-])ccc12 ZINC000000057657 371519568 /nfs/dbraw/zinc/51/95/68/371519568.db2.gz COCYGNDCWFKTMF-UHFFFAOYSA-N -1 0 254.241 2.871 50 10 biogenic,in-vitro CFCARM CN(C)c1ccccc1NCc1cc([N+](=O)[O-])ccc1[O-] ZINC000095448699 375453843 /nfs/dbraw/zinc/45/38/43/375453843.db2.gz XFAGPVQMESMHMO-UHFFFAOYSA-N -1 0 287.319 2.979 50 10 CFCARM CC(=O)c1cc(C)n(-c2ccc(C(=O)[O-])cc2)c1C ZINC000009096356 170363453 /nfs/dbraw/zinc/36/34/53/170363453.db2.gz KGJRYCFRNREEOJ-UHFFFAOYSA-N -1 0 257.289 2.995 50 10 CFCARM O=c1cc(-c2ccccc2O)oc2c(O)c([O-])ccc12 ZINC000000039319 371514330 /nfs/dbraw/zinc/51/43/30/371514330.db2.gz JHGZYXRWZXMYBZ-UHFFFAOYSA-N -1 0 270.240 2.577 50 10 CFCARM O=C1[N-]N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccccc1 ZINC000000359879 284912216 /nfs/dbraw/zinc/91/22/16/284912216.db2.gz LTISVXNMVISIBC-GXDHUFHOSA-N -1 0 298.729 2.801 50 10 CFCARM CC(C)(C)N1C(=O)[N-]C(=O)/C(=C\C=C\c2ccccc2)C1=O ZINC000001265037 397536196 /nfs/dbraw/zinc/53/61/96/397536196.db2.gz AWWKYNVHSYDNIK-CWOSXULZSA-N -1 0 298.342 2.503 50 10 CFCARM O=C1[N-]C(=O)C(=Cc2ccc(-c3ccccc3)o2)C(=O)N1 ZINC000008994413 170360969 /nfs/dbraw/zinc/36/09/69/170360969.db2.gz PUFGUJNNRRPJAO-UHFFFAOYSA-N -1 0 282.255 2.536 50 10 CFCARM CC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C\c1ccco1 ZINC000022108453 171353051 /nfs/dbraw/zinc/35/30/51/171353051.db2.gz MVPIRFIRHBPBTQ-ZROIWOOFSA-N -1 0 296.282 2.784 50 10 CFCARM Cc1nc2sc(C(=O)[O-])c(N)c2c(C)c1Cl ZINC000036047727 172430405 /nfs/dbraw/zinc/43/04/05/172430405.db2.gz FMNLCPZUXXRGOY-UHFFFAOYSA-N -1 0 256.714 2.847 50 10 CFCARM C[C@H]1CCc2nc3sc(C(=O)[O-])c(N)c3cc2C1 ZINC000039326658 300090414 /nfs/dbraw/zinc/09/04/14/300090414.db2.gz STFHXUXRCHSQMV-LURJTMIESA-N -1 0 262.334 2.702 50 10 CFCARM O=C([O-])CCN1C(=O)/C(=C/[C@@H]2CC=CCC2)SC1=S ZINC000005830286 304052391 /nfs/dbraw/zinc/05/23/91/304052391.db2.gz HTLXXFIVEOKRQN-URLRMUCDSA-N -1 0 297.401 2.562 50 10 CFCARM O=c1cc(-c2ccc(O)cc2)oc2c(O)c([O-])ccc12 ZINC000000057915 371520003 /nfs/dbraw/zinc/52/00/03/371520003.db2.gz HJCIUNMVLYBADX-UHFFFAOYSA-N -1 0 270.240 2.577 50 10 CFCARM CCOC(=O)CSC(=S)[N-]Cc1ccc(C)cc1 ZINC000004371708 371853481 /nfs/dbraw/zinc/85/34/81/371853481.db2.gz FIESQCIIHMUSLD-UHFFFAOYSA-N -1 0 283.418 2.666 50 10 CFCARM Cc1ccc(N2[N-]C(=O)/C(=C/c3ccc(F)cc3)C2=O)cc1 ZINC000004502138 371860783 /nfs/dbraw/zinc/86/07/83/371860783.db2.gz CFQJXRSAFCYLEK-GDNBJRDFSA-N -1 0 296.301 2.596 50 10 CFCARM CC[C@@]1(C)Cc2nc3sc(C(=O)[O-])c(N)c3cc2CO1 ZINC000020462937 372236831 /nfs/dbraw/zinc/23/68/31/372236831.db2.gz JURUVSLRDOZYPV-AWEZNQCLSA-N -1 0 292.360 2.818 50 10 CFCARM CCOc1cccc2c1N[C@H](C(=O)[O-])[C@H]1CC=C[C@H]21 ZINC000006870601 260023948 /nfs/dbraw/zinc/02/39/48/260023948.db2.gz GRFQAIBGNQTAEC-PUYPPJJSSA-N -1 0 259.305 2.624 50 10 CFCARM C[C@@H]1CCc2nc3sc(C(=O)[O-])c(N)c3cc2C1 ZINC000039326657 296766201 /nfs/dbraw/zinc/76/62/01/296766201.db2.gz STFHXUXRCHSQMV-ZCFIWIBFSA-N -1 0 262.334 2.702 50 10 CFCARM Cc1ccc(C(=O)Nc2ccc(O)cc2C(=O)[O-])cc1C ZINC000005065583 170062939 /nfs/dbraw/zinc/06/29/39/170062939.db2.gz XQMDTBRZVFGRGE-UHFFFAOYSA-N -1 0 285.299 2.960 50 10 CFCARM COc1cccc(C(C)=C2SC(=S)N=C2[O-])c1 ZINC000005132085 170069412 /nfs/dbraw/zinc/06/94/12/170069412.db2.gz OMWPBMOIAWYRIM-YFHOEESVSA-N -1 0 265.359 2.574 50 10 CFCARM COc1ccc(C(C)=C2SC(=S)N=C2[O-])cc1 ZINC000001233529 295052323 /nfs/dbraw/zinc/05/23/23/295052323.db2.gz ZNYYJBJYMBGVQC-YFHOEESVSA-N -1 0 265.359 2.574 50 10 CFCARM Cc1cc(C=O)c(C)n1-c1ccc(C(=O)[O-])cc1C ZINC000000309064 301266602 /nfs/dbraw/zinc/26/66/02/301266602.db2.gz GUIKDEPKXYMZGF-UHFFFAOYSA-N -1 0 257.289 2.913 50 10 CFCARM COc1ccccc1C(C)=C1SC(=S)N=C1[O-] ZINC000017146170 372129639 /nfs/dbraw/zinc/12/96/39/372129639.db2.gz BMSQEJMNFCQMNX-JXMROGBWSA-N -1 0 265.359 2.574 50 10 CFCARM COc1cc(C(=O)[O-])c(-n2c(C)ccc2C)cc1OC ZINC000000116351 393446191 /nfs/dbraw/zinc/44/61/91/393446191.db2.gz HSWORBAIVIPSON-UHFFFAOYSA-N -1 0 275.304 2.810 50 10 CFCARM CN(C)/N=N/c1ccc(S(=O)(=O)[O-])c2ccccc12 ZINC000001856874 288929867 /nfs/dbraw/zinc/92/98/67/288929867.db2.gz FJKACDZLDUVXHG-BUHFOSPRSA-N -1 0 279.321 2.647 50 10 CFCARM Cc1cc(C(=O)[O-])c(C)n1-c1ccc(Br)cn1 ZINC000034938952 301150758 /nfs/dbraw/zinc/15/07/58/301150758.db2.gz JYEGSKXXYCHKCU-UHFFFAOYSA-N -1 0 295.136 2.950 50 10 CFCARM O=C1[N-]C(=S)NC(=O)C1=NNc1ccc(F)cc1 ZINC000004903464 285195109 /nfs/dbraw/zinc/19/51/09/285195109.db2.gz HZVGZWSRKWZNCG-CCEZHUSRSA-N -1 0 266.257 2.693 50 10 CFCARM Cc1cc(C=O)c(C)n1-c1ccc(CC(=O)[O-])cc1 ZINC000008733467 170352006 /nfs/dbraw/zinc/35/20/06/170352006.db2.gz YQTMWRNKKFTTOK-UHFFFAOYSA-N -1 0 257.289 2.534 50 10 CFCARM CSCC[C@@H](NC(=O)c1ccc(C(C)C)cc1)C(=O)[O-] ZINC000012382929 170482531 /nfs/dbraw/zinc/48/25/31/170482531.db2.gz QEDVWDYAULXVIW-CYBMUJFWSA-N -1 0 295.404 2.746 50 10 CFCARM CC(C)n1[nH]c(=O)c2cc3oc4c(ccc(O)c4[O-])c3nc21 ZINC000085874989 276080889 /nfs/dbraw/zinc/08/08/89/276080889.db2.gz LPBJZTYJPVHQLU-UHFFFAOYSA-N -1 0 299.286 2.616 50 10 CFCARM O=C1[N-]C(=S)NC(=O)C1=NNc1ccccc1F ZINC000013395332 280456562 /nfs/dbraw/zinc/45/65/62/280456562.db2.gz KNVXCGCHFBXVBM-CCEZHUSRSA-N -1 0 266.257 2.731 50 10 CFCARM CC1=NN(c2cccc(C(=O)[O-])c2)C(=O)/C1=C\c1ccco1 ZINC000022146085 617994457 /nfs/dbraw/zinc/99/44/57/617994457.db2.gz AJVPWHWNMOSOJG-ZROIWOOFSA-N -1 0 296.282 2.784 50 10 CFCARM Cc1ccc(N=Nc2c(N)[n-]n3c2nc(C)cc3=O)cc1 ZINC000334158914 348445461 /nfs/dbraw/zinc/44/54/61/348445461.db2.gz HOWORGVLNVSMBZ-UHFFFAOYSA-N -1 0 282.307 2.637 50 10 CFCARM COc1ccc(-n2c(C)cc(C(=O)[O-])c2C)cc1OC ZINC000019401712 372159727 /nfs/dbraw/zinc/15/97/27/372159727.db2.gz IPUIABHWWKQOOV-UHFFFAOYSA-N -1 0 275.304 2.810 50 10 CFCARM O=C(C=C([O-])c1ccccc1)C(O)=CC(=O)c1ccccc1 ZINC000100161445 375614167 /nfs/dbraw/zinc/61/41/67/375614167.db2.gz DXOCHFDLWWHNBR-UHFFFAOYSA-N -1 0 294.306 2.671 50 10 CFCARM O=c1oc2ccccc2c([O-])c1N=Nc1ccccc1 ZINC000214074195 382776998 /nfs/dbraw/zinc/77/69/98/382776998.db2.gz UVYGOGHJQSRUMJ-PHODEOQFSA-N -1 0 266.256 2.941 50 10 CFCARM CCOc1cccc2c1N[C@H](C(=O)[O-])[C@H]1CC=C[C@@H]21 ZINC000216194292 382781797 /nfs/dbraw/zinc/78/17/97/382781797.db2.gz GRFQAIBGNQTAEC-CHIMOYNISA-N -1 0 259.305 2.624 50 10 CFCARM Cc1cc(C(F)F)nc2sc(C(=O)[O-])c(N)c21 ZINC000006400177 170198447 /nfs/dbraw/zinc/19/84/47/170198447.db2.gz YDDFBKIBGPQZAH-UHFFFAOYSA-N -1 0 258.249 2.823 50 10 CFCARM O=C1C=C([O-])C=CC1=NNc1ccccc1-c1nn[nH]n1 ZINC000006474232 170204033 /nfs/dbraw/zinc/20/40/33/170204033.db2.gz SRUNSHZEEZKOTP-CCEZHUSRSA-N -1 0 282.263 2.693 50 10 CFCARM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)C1=Cc1ccc[nH]1 ZINC000017028645 372126466 /nfs/dbraw/zinc/12/64/66/372126466.db2.gz URLUVPFUFFJKTD-NTMALXAHSA-N -1 0 299.261 2.661 50 10 CFCARM COc1ccc(C)cc1S(=O)(=O)[N-]c1ccc(O)cc1 ZINC000041105576 372813620 /nfs/dbraw/zinc/81/36/20/372813620.db2.gz IAELXONVPSZGDT-UHFFFAOYSA-N -1 0 293.344 2.510 50 10 CFCARM COc1ccc(Cl)c2c1N[C@H](C(=O)[O-])[C@@H]1CC=C[C@H]21 ZINC000004234934 295143357 /nfs/dbraw/zinc/14/33/57/295143357.db2.gz GFAATJGDWAOIDJ-SXMVTHIZSA-N -1 0 279.723 2.887 50 10 CFCARM