smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(NNC=C2C(=O)[N-]C(=S)NC2=O)c(C)c1 ZINC000000059281 347938357 /nfs/dbraw/zinc/93/83/57/347938357.db2.gz XWQROKAIYDHTRK-UHFFFAOYSA-N -1 1 290.348 0.635 50 10 CCCAMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccccc1F ZINC000000188232 347941442 /nfs/dbraw/zinc/94/14/42/347941442.db2.gz NKGGWQHMXZETCJ-UHFFFAOYSA-N -1 1 250.254 0.740 50 10 CCCAMM CN1C(=O)C(=CNC2CCCC2)C(=O)[N-]C1=S ZINC000005818734 348003501 /nfs/dbraw/zinc/00/35/01/348003501.db2.gz DLPDUGLRPRNPNP-SOFGYWHQSA-N -1 1 253.327 0.276 50 10 CCCAMM CCN1C(=O)C(=CNCc2ccccn2)C(=O)[N-]C1=S ZINC000005625543 170121616 /nfs/dbraw/zinc/12/16/16/170121616.db2.gz CVGHQLZWABUUMX-CSKARUKUSA-N -1 1 290.348 0.318 50 10 CCCAMM CN1C(=O)C(=CNc2ccc(F)cc2)C(=O)[N-]C1=S ZINC000005818748 170143282 /nfs/dbraw/zinc/14/32/82/170143282.db2.gz BTGXJIPOLCSVOJ-TWGQIWQCSA-N -1 1 279.296 0.995 50 10 CCCAMM CCN1C(=O)C(=CNN2CCCCC2)C(=O)[N-]C1=S ZINC000006783653 170243607 /nfs/dbraw/zinc/24/36/07/170243607.db2.gz PDWHZMPIQCELPV-HJWRWDBZSA-N -1 1 282.369 0.535 50 10 CCCAMM Cc1csc(NC=C2C(=O)[N-]C(=S)NC2=O)n1 ZINC000017144055 293049029 /nfs/dbraw/zinc/04/90/29/293049029.db2.gz PHMUXSWORMVQEH-UHFFFAOYSA-N -1 1 268.323 0.278 50 10 CCCAMM CCCCC1=C([O-])C(=O)[C@H](C(=O)C(=O)OCC)C1=O ZINC000101019331 349660652 /nfs/dbraw/zinc/66/06/52/349660652.db2.gz RKZLYLOZTSLKJO-JGVFFNPUSA-N -1 1 268.265 0.262 50 10 CCCAMM O=C1[N-]C(=S)NC1=Cc1ccc(N2CCOCC2)cc1 ZINC000004644290 347998862 /nfs/dbraw/zinc/99/88/62/347998862.db2.gz WLCWIEPYXAHXOT-XFXZXTDPSA-N -1 1 289.360 0.868 50 10 CCCAMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc2c(c1)OCCO2 ZINC000012420734 296359512 /nfs/dbraw/zinc/35/95/12/296359512.db2.gz YWOSPUQTZPGGQR-UHFFFAOYSA-N -1 1 290.300 0.372 50 10 CCCAMM COc1ccc(NC=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000018030432 348056377 /nfs/dbraw/zinc/05/63/77/348056377.db2.gz SPGXALLZLKCMAV-UHFFFAOYSA-N -1 1 277.305 0.522 50 10 CCCAMM O=C1[N-]C(=S)NC(=O)/C1=C\NN1CCCCC1 ZINC000002268927 296359456 /nfs/dbraw/zinc/35/94/56/296359456.db2.gz OHRZNPAWKFNVRA-UHFFFAOYSA-N -1 1 254.315 0.232 50 10 CCCAMM O=C1[N-]C(=S)NC(=O)/C1=C/NN1CCCCC1 ZINC000002268927 296359458 /nfs/dbraw/zinc/35/94/58/296359458.db2.gz OHRZNPAWKFNVRA-UHFFFAOYSA-N -1 1 254.315 0.232 50 10 CCCAMM O=C1[N-]C(=S)NC(=O)C1=CNN1CCCCC1 ZINC000002268927 296359460 /nfs/dbraw/zinc/35/94/60/296359460.db2.gz OHRZNPAWKFNVRA-UHFFFAOYSA-N -1 1 254.315 0.232 50 10 CCCAMM COC(=O)c1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000003156063 277157997 /nfs/dbraw/zinc/15/79/97/277157997.db2.gz XUFVBFPHHPJPRB-UHFFFAOYSA-N -1 1 290.300 0.388 50 10 CCCAMM O=C(Cn1cnc([N+](=O)[O-])n1)c1ccc([O-])c(O)c1 ZINC000000036459 347936536 /nfs/dbraw/zinc/93/65/36/347936536.db2.gz NJYZXVXIVXSMQD-UHFFFAOYSA-N -1 1 264.197 0.480 50 10 CCCAMM CC(C)(C)SCCNC=C1C(=O)[N-]C(=S)NC1=O ZINC000005669319 170125967 /nfs/dbraw/zinc/12/59/67/170125967.db2.gz BIJTZYYTTWZYMG-UHFFFAOYSA-N -1 1 287.410 0.523 50 10 CCCAMM O=C1[N-]C(=S)NC(=O)C1=CNNc1ccc(Cl)cc1 ZINC000005544534 170111357 /nfs/dbraw/zinc/11/13/57/170111357.db2.gz YDVMRZNXDBQXSG-UHFFFAOYSA-N -1 1 296.739 0.671 50 10 CCCAMM O=C1[N-]C(=S)N(C2CC2)C(=O)C1=CNC[C@H]1CCCO1 ZINC000005624790 170121392 /nfs/dbraw/zinc/12/13/92/170121392.db2.gz YSOOOFFJOSDQBZ-YIXGCBLDSA-N -1 1 295.364 0.045 50 10 CCCAMM CN(C)c1ccc(NC=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000006024789 170169156 /nfs/dbraw/zinc/16/91/56/170169156.db2.gz GKIDKXVMGYNKFO-UHFFFAOYSA-N -1 1 290.348 0.579 50 10 CCCAMM Cc1cccc(NC=C2C(=O)[N-]C(=S)NC2=O)c1 ZINC000000206485 169574219 /nfs/dbraw/zinc/57/42/19/169574219.db2.gz ZHEBRRWFMCHRRS-UHFFFAOYSA-N -1 1 261.306 0.822 50 10 CCCAMM CN1C(=O)C(=CNC2CCCCC2)C(=O)[N-]C1=S ZINC000006493838 289789983 /nfs/dbraw/zinc/78/99/83/289789983.db2.gz PBEPTOHXKPGDQR-VQHVLOKHSA-N -1 1 267.354 0.666 50 10 CCCAMM Cc1ccc(NNC=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000003066973 347976504 /nfs/dbraw/zinc/97/65/04/347976504.db2.gz BDGPJGHUARYMND-UHFFFAOYSA-N -1 1 276.321 0.326 50 10 CCCAMM COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)ccc1O ZINC000000195260 388752254 /nfs/dbraw/zinc/75/22/54/388752254.db2.gz OCLANNNAYRSKDU-VMPITWQZSA-N -1 1 292.316 0.657 50 10 CCCAMM CN1C(=O)/C(=C\N2CCCCC2)C(=O)[N-]C1=S ZINC000004949947 282605160 /nfs/dbraw/zinc/60/51/60/282605160.db2.gz KZXXDQCFVUWEGQ-FPLPWBNLSA-N -1 1 253.327 0.229 50 10 CCCAMM O=C1[N-]C(=S)NC(=O)C1=CNNc1ccccc1 ZINC000005544529 170111343 /nfs/dbraw/zinc/11/13/43/170111343.db2.gz RVROIMMQMYKUOW-UHFFFAOYSA-N -1 1 262.294 0.018 50 10 CCCAMM O=C1[N-]C(=S)NC(=O)C1=CNC1CCCCCC1 ZINC000006904481 296359225 /nfs/dbraw/zinc/35/92/25/296359225.db2.gz BEOPJVWCYTYIKP-UHFFFAOYSA-N -1 1 267.354 0.714 50 10 CCCAMM CCN1C(=O)C(=CNCc2ccco2)C(=O)[N-]C1=S ZINC000006493571 170206806 /nfs/dbraw/zinc/20/68/06/170206806.db2.gz RQVXZSLJYOHDQU-CLFYSBASSA-N -1 1 279.321 0.516 50 10 CCCAMM CCCCCCNC=C1C(=O)[N-]C(=S)NC1=O ZINC000005867226 170148817 /nfs/dbraw/zinc/14/88/17/170148817.db2.gz NDGPCLYOGRVXPP-UHFFFAOYSA-N -1 1 255.343 0.571 50 10 CCCAMM COCCN1C(=O)/C(=C/c2ccc[nH]2)C(=O)[N-]C1=S ZINC000105972594 186095384 /nfs/dbraw/zinc/09/53/84/186095384.db2.gz WGSBFGJXILKRLB-VQHVLOKHSA-N -1 1 279.321 0.288 50 10 CCCAMM CCN1C(=O)C(=CNC2CCCC2)C(=O)[N-]C1=S ZINC000006493570 170206647 /nfs/dbraw/zinc/20/66/47/170206647.db2.gz MTBUBFUGQFJRCG-VQHVLOKHSA-N -1 1 267.354 0.666 50 10 CCCAMM CCCCC1=C([O-])C(=O)[C@@H](C(=O)C(=O)OCC)C1=O ZINC000101019340 349660742 /nfs/dbraw/zinc/66/07/42/349660742.db2.gz RKZLYLOZTSLKJO-SFYZADRCSA-N -1 1 268.265 0.262 50 10 CCCAMM CN(C)c1ccc(C=C2C(=O)[N-]C(=S)NC2=O)o1 ZINC000000450676 282288256 /nfs/dbraw/zinc/28/82/56/282288256.db2.gz PEAMTRRQHWVXAT-UHFFFAOYSA-N -1 1 265.294 0.260 50 10 CCCAMM COc1cccc(NC=C2C(=O)[N-]C(=S)NC2=O)c1 ZINC000017174193 348054028 /nfs/dbraw/zinc/05/40/28/348054028.db2.gz TZPFBBAMHDIRBM-UHFFFAOYSA-N -1 1 277.305 0.522 50 10 CCCAMM COc1ccc2c(c1)CC1(CN2C)C(=O)[N-]C(=O)NC1=O ZINC000263585532 544944125 /nfs/dbraw/zinc/94/41/25/544944125.db2.gz JSEDKXIFQUYGLG-UHFFFAOYSA-N -1 1 289.291 0.040 50 10 biogenic CCCAMM Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)n1C ZINC000000478995 291631339 /nfs/dbraw/zinc/63/13/39/291631339.db2.gz AATVNHRFKKDHFE-UXBLZVDNSA-N -1 1 277.349 0.898 50 10 CCCAMM Cc1cc(C=C2C(=O)[N-]C(=S)NC2=O)c(C)n1C ZINC000000449440 301266719 /nfs/dbraw/zinc/26/67/19/301266719.db2.gz CVWBXJZTLMBGAY-UHFFFAOYSA-N -1 1 263.322 0.556 50 10 CCCAMM O=C1[N-]C(=S)NC(=O)C1=CNc1ccccc1F ZINC000016450456 527057899 /nfs/dbraw/zinc/05/78/99/527057899.db2.gz DOLCYILJSQVDGE-UHFFFAOYSA-N -1 1 265.269 0.652 50 10 CCCAMM Cc1cc(NC=C2C(=O)[N-]C(=S)N(C3CC3)C2=O)no1 ZINC000017056510 388790806 /nfs/dbraw/zinc/79/08/06/388790806.db2.gz GQJHGXHCPLYDQY-YVMONPNESA-N -1 1 292.320 0.685 50 10 CCCAMM CCN1C(=O)C(=CNCc2ccccc2)C(=O)[N-]C1=S ZINC000005817803 170143550 /nfs/dbraw/zinc/14/35/50/170143550.db2.gz VHSRZDCZGSWHOM-LUAWRHEFSA-N -1 1 289.360 0.923 50 10 CCCAMM CC[C@H](C)N1C(=O)C(=CNC2CC2)C(=O)[N-]C1=S ZINC000005817739 280732020 /nfs/dbraw/zinc/73/20/20/280732020.db2.gz BCOJNTZDBDDBLF-QCCBYXMRSA-N -1 1 267.354 0.664 50 10 CCCAMM O=C1[N-]C(=S)NC(=O)C1=CNc1cc(Cl)ccc1O ZINC000000059283 347938042 /nfs/dbraw/zinc/93/80/42/347938042.db2.gz OHZCBOVWMWBWBD-UHFFFAOYSA-N -1 1 297.723 0.872 50 10 CCCAMM O=C1[N-]C(=S)NC(=O)C1=CN1CCCc2ccccc21 ZINC000003219779 280281680 /nfs/dbraw/zinc/28/16/80/280281680.db2.gz YSXTWVNONNYJAD-UHFFFAOYSA-N -1 1 287.344 0.854 50 10 CCCAMM CCCCC1=C([O-])C(=O)[C@H](C(=O)C(=O)OCC)C1=O ZINC000101019335 349660669 /nfs/dbraw/zinc/66/06/69/349660669.db2.gz RKZLYLOZTSLKJO-HTQZYQBOSA-N -1 1 268.265 0.262 50 10 CCCAMM O=C([O-])c1ccccc1C=C1C(=O)NC(=O)NC1=O ZINC000001439584 347955790 /nfs/dbraw/zinc/95/57/90/347955790.db2.gz LPWPSIFBADLDNB-UHFFFAOYSA-N -1 1 260.205 0.134 50 10 CCCAMM COC(=O)Cc1cc(=O)oc2cc([O-])c(O)cc12 ZINC000071404799 176155299 /nfs/dbraw/zinc/15/52/99/176155299.db2.gz JBPRGCMCHRBQFQ-UHFFFAOYSA-N -1 1 250.206 0.920 50 10 CCCAMM Cc1ccc(NC=C2C(=O)[N-]C(=S)NC2=O)cc1N ZINC000075250328 349030188 /nfs/dbraw/zinc/03/01/88/349030188.db2.gz PLJMIWVAKWLOTO-UHFFFAOYSA-N -1 1 276.321 0.404 50 10 CCCAMM O=C1[N-]C(=S)NC(=O)C1=CNc1ccc(F)c(F)c1 ZINC000017149779 388790677 /nfs/dbraw/zinc/79/06/77/388790677.db2.gz UAEDIKSQNAONSN-UHFFFAOYSA-N -1 1 283.259 0.792 50 10 CCCAMM O=C1[N-]C(=S)NC(=O)C1=Cc1nc2ccccc2[nH]1 ZINC000002277299 280281247 /nfs/dbraw/zinc/28/12/47/280281247.db2.gz LTCXQGMRUBAJEN-UHFFFAOYSA-N -1 1 272.289 0.477 50 10 CCCAMM Nc1cccc(NC=C2C(=O)[N-]C(=S)NC2=O)c1 ZINC000100971649 349660774 /nfs/dbraw/zinc/66/07/74/349660774.db2.gz TZAUXDZZNTUIOT-UHFFFAOYSA-N -1 1 262.294 0.096 50 10 CCCAMM O=C1[N-]C(=S)NC(=O)C1=CNc1ccccc1O ZINC000005687405 170129607 /nfs/dbraw/zinc/12/96/07/170129607.db2.gz CKJYHZKAZIFMLX-UHFFFAOYSA-N -1 1 263.278 0.219 50 10 CCCAMM CCCCN1C(=O)C(=CNC2CC2)C(=O)[N-]C1=S ZINC000005883511 170150144 /nfs/dbraw/zinc/15/01/44/170150144.db2.gz OAOBZARGPJWFMM-VQHVLOKHSA-N -1 1 267.354 0.666 50 10 CCCAMM COc1cccc(NC=C2C(=O)[N-]C(=S)N(C)C2=O)c1 ZINC000006493842 170206564 /nfs/dbraw/zinc/20/65/64/170206564.db2.gz ALTDPQLXOUPQGX-YFHOEESVSA-N -1 1 291.332 0.864 50 10 CCCAMM CC(C)CCCNC=C1C(=O)[N-]C(=S)NC1=O ZINC000005858425 631045293 /nfs/dbraw/zinc/04/52/93/631045293.db2.gz AEHALJFWXVSNJU-UHFFFAOYSA-N -1 1 255.343 0.427 50 10 CCCAMM Cc1ccccc1NNC=C1C(=O)[N-]C(=S)NC1=O ZINC000003066972 347976485 /nfs/dbraw/zinc/97/64/85/347976485.db2.gz AGKLATNUSLJKHT-UHFFFAOYSA-N -1 1 276.321 0.326 50 10 CCCAMM O=C([O-])C[NH+](CC(=O)[O-])Cc1cc(O)ccc1O ZINC000001231942 347953637 /nfs/dbraw/zinc/95/36/37/347953637.db2.gz XBWGPTMNFDDPMD-UHFFFAOYSA-N -1 1 255.226 0.069 50 10 CCCAMM O=C1[N-]C(=S)N(C2CC2)C(=O)C1=CNC1CC1 ZINC000085994163 296358879 /nfs/dbraw/zinc/35/88/79/296358879.db2.gz PYFLIFKWXDCZRH-YVMONPNESA-N -1 1 251.311 0.028 50 10 CCCAMM O=C1[N-]C(=S)NC(=O)C1=CNc1cccc(O)c1 ZINC000006694524 170226935 /nfs/dbraw/zinc/22/69/35/170226935.db2.gz BYABXXVRZAZZAR-UHFFFAOYSA-N -1 1 263.278 0.219 50 10 CCCAMM Cc1ccccc1NC=C1C(=O)[N-]C(=S)NC1=O ZINC000017945567 348055607 /nfs/dbraw/zinc/05/56/07/348055607.db2.gz ZUADHFPTVRNPQD-UHFFFAOYSA-N -1 1 261.306 0.822 50 10 CCCAMM Cn1nnnc1SCC(=O)c1ccc([O-])c(O)c1 ZINC000000107384 169538818 /nfs/dbraw/zinc/53/88/18/169538818.db2.gz QFKSVHZBXBNSJK-UHFFFAOYSA-N -1 1 266.282 0.596 50 10 CCCAMM O=C([O-])c1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 ZINC000003066698 304239918 /nfs/dbraw/zinc/23/99/18/304239918.db2.gz YKIMXQQTUMBLKS-UHFFFAOYSA-N -1 1 260.205 0.134 50 10 CCCAMM CC[C@@H](C)N1C(=O)C(=CNC2CC2)C(=O)[N-]C1=S ZINC000005817697 280104015 /nfs/dbraw/zinc/10/40/15/280104015.db2.gz BCOJNTZDBDDBLF-TUOMEMKJSA-N -1 1 267.354 0.664 50 10 CCCAMM O=C1[N-]C(=S)N(C2CC2)C(=O)C1=CNN1CCCCC1 ZINC000013757992 280281156 /nfs/dbraw/zinc/28/11/56/280281156.db2.gz NOHXRTVJRHNLRJ-NTMALXAHSA-N -1 1 294.380 0.267 50 10 CCCAMM COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1O ZINC000000197013 347941564 /nfs/dbraw/zinc/94/15/64/347941564.db2.gz YDLMIFZLRMMOLX-UHFFFAOYSA-N -1 1 278.289 0.315 50 10 biogenic CCCAMM O=C1[N-]C(=S)NC(=O)C1=CNCc1ccccc1 ZINC000005595979 170117800 /nfs/dbraw/zinc/11/78/00/170117800.db2.gz ARFBVRIXAGFBFQ-UHFFFAOYSA-N -1 1 261.306 0.191 50 10 CCCAMM CN1C(=O)C(=CNc2ccccc2)C(=O)[N-]C1=S ZINC000006493843 170206787 /nfs/dbraw/zinc/20/67/87/170206787.db2.gz NGPWSYXFUJMPEL-CLFYSBASSA-N -1 1 261.306 0.856 50 10 CCCAMM O=C([O-])COc1cccc(C=C2C(=O)NC(=O)NC2=O)c1 ZINC000008742445 170353421 /nfs/dbraw/zinc/35/34/21/170353421.db2.gz VKDMCAZFFGLHCA-UHFFFAOYSA-N -1 1 290.231 0.740 50 10 CCCAMM O=C([O-])c1ccc(NC=C2C(=O)NC(=O)NC2=O)cc1 ZINC000003084426 347977029 /nfs/dbraw/zinc/97/70/29/347977029.db2.gz WKMSWSXXPPWILC-UHFFFAOYSA-N -1 1 275.220 0.047 50 10 CCCAMM CCOc1ccc(NC=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000003156248 169861454 /nfs/dbraw/zinc/86/14/54/169861454.db2.gz BIKOUTHLQHGNHL-UHFFFAOYSA-N -1 1 291.332 0.912 50 10 CCCAMM COc1ccc(NC=C2C(=O)[N-]C(=S)N(C)C2=O)cc1 ZINC000005818749 170143590 /nfs/dbraw/zinc/14/35/90/170143590.db2.gz MWSQJEZTPMCDHK-YFHOEESVSA-N -1 1 291.332 0.864 50 10 CCCAMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(N2CCCC2)o1 ZINC000013569712 348027628 /nfs/dbraw/zinc/02/76/28/348027628.db2.gz VSFAKCAQXGAPBU-UHFFFAOYSA-N -1 1 291.332 0.794 50 10 CCCAMM COc1cccc(C=C2C(=O)[N-]C(=S)NC2=O)c1 ZINC000005640519 388764002 /nfs/dbraw/zinc/76/40/02/388764002.db2.gz UAKHOCOZKWNMAR-UHFFFAOYSA-N -1 1 262.290 0.610 50 10 CCCAMM CC(=O)c1ccc(NC=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000006419537 170200207 /nfs/dbraw/zinc/20/02/07/170200207.db2.gz LPVDITYUXFMGRA-UHFFFAOYSA-N -1 1 289.316 0.716 50 10 CCCAMM Cc1cc(O)ccc1NC=C1C(=O)[N-]C(=S)NC1=O ZINC000095470949 349613728 /nfs/dbraw/zinc/61/37/28/349613728.db2.gz CPJVHQVUSCEFMU-UHFFFAOYSA-N -1 1 277.305 0.527 50 10 CCCAMM CCOc1ccccc1C=C1C(=O)[N-]C(=S)NC1=O ZINC000000194137 347941324 /nfs/dbraw/zinc/94/13/24/347941324.db2.gz LPLKZUAXPPNJLW-UHFFFAOYSA-N -1 1 276.317 1.000 50 10 CCCAMM CN1C(=O)/C(=C/c2ccc(O)cc2)C(=O)[N-]C1=S ZINC000001407305 282604443 /nfs/dbraw/zinc/60/44/43/282604443.db2.gz NNMUJOBCHREBAW-RMKNXTFCSA-N -1 1 262.290 0.649 50 10 CCCAMM O=C1[N-]C(=S)NC(=O)C1=CNCC1CCCCC1 ZINC000006904466 170254668 /nfs/dbraw/zinc/25/46/68/170254668.db2.gz WDBXLSGSBDYWTK-UHFFFAOYSA-N -1 1 267.354 0.571 50 10 CCCAMM COc1ccc(OC)c(C=C2C(=O)[N-]C(=S)NC2=O)c1 ZINC000000195692 347941743 /nfs/dbraw/zinc/94/17/43/347941743.db2.gz KKIOLGOJHZQCAG-UHFFFAOYSA-N -1 1 292.316 0.618 50 10 CCCAMM CCOc1ccccc1NC=C1C(=O)[N-]C(=S)NC1=O ZINC000017316097 348053465 /nfs/dbraw/zinc/05/34/65/348053465.db2.gz UTBCJXGZZBDCOC-UHFFFAOYSA-N -1 1 291.332 0.912 50 10 CCCAMM COc1cccc(C=C2C(=O)[N-]C(=S)NC2=O)c1OC ZINC000005640612 170123059 /nfs/dbraw/zinc/12/30/59/170123059.db2.gz WIILYOCLGCXSFE-UHFFFAOYSA-N -1 1 292.316 0.618 50 10 CCCAMM CC(=O)c1cccc(NC=C2C(=O)[N-]C(=S)NC2=O)c1 ZINC000016890836 170713980 /nfs/dbraw/zinc/71/39/80/170713980.db2.gz KDCDHTICWVZTHY-UHFFFAOYSA-N -1 1 289.316 0.716 50 10 CCCAMM Nc1cc(=O)[n-]c(SCC(=O)c2ccc(O)c(O)c2)n1 ZINC000009682969 170384203 /nfs/dbraw/zinc/38/42/03/170384203.db2.gz FFGNALQEQOOKEK-UHFFFAOYSA-N -1 1 293.304 0.738 50 10 CCCAMM CN1C(=O)NC(=O)C(=Cc2ccc([O-])c([N+](=O)[O-])c2)C1=O ZINC000015722982 348042894 /nfs/dbraw/zinc/04/28/94/348042894.db2.gz POHCYZRRRWXJDL-DAXSKMNVSA-N -1 1 291.219 0.596 50 10 CCCAMM Cc1ccc(NC=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000100304916 349657212 /nfs/dbraw/zinc/65/72/12/349657212.db2.gz IFPVSHHEMUCUHR-UHFFFAOYSA-N -1 1 261.306 0.822 50 10 CCCAMM O=C1[N-]C(=S)N(C2CC2)C(=O)C1=CNCc1ccco1 ZINC000001273017 347953501 /nfs/dbraw/zinc/95/35/01/347953501.db2.gz VLXVNLUYPDESOZ-JXMROGBWSA-N -1 1 291.332 0.659 50 10 CCCAMM Cc1ccc(F)cc1NC=C1C(=O)[N-]C(=S)NC1=O ZINC000017121340 348053093 /nfs/dbraw/zinc/05/30/93/348053093.db2.gz KVJSQEPNNUVMNB-UHFFFAOYSA-N -1 1 279.296 0.961 50 10 CCCAMM O=C([O-])[C@H]1Cc2nc[nH]c2[C@H](c2ccccc2O)N1 ZINC000003984184 347988568 /nfs/dbraw/zinc/98/85/68/347988568.db2.gz WHUQCPQHHXPQDJ-KOLCDFICSA-N -1 1 259.265 0.804 50 10 biogenic CCCAMM O=C([O-])c1cccc(NC=C2C(=O)NC(=O)NC2=O)c1 ZINC000100836368 304263787 /nfs/dbraw/zinc/26/37/87/304263787.db2.gz QXMXIUUGSQKUKM-UHFFFAOYSA-N -1 1 275.220 0.047 50 10 CCCAMM CCOc1cccc(C=C2C(=O)[N-]C(=S)NC2=O)c1 ZINC000002986798 347976213 /nfs/dbraw/zinc/97/62/13/347976213.db2.gz FZHFPQXPYZDDTJ-UHFFFAOYSA-N -1 1 276.317 1.000 50 10 CCCAMM O=C1[N-]C(=S)NC(=O)C1=Cc1cccc([N+](=O)[O-])c1 ZINC000005671368 280281320 /nfs/dbraw/zinc/28/13/20/280281320.db2.gz GJWLCESUIOEATR-UHFFFAOYSA-N -1 1 277.261 0.509 50 10 CCCAMM COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1C(=O)[O-] ZINC000002931187 347974991 /nfs/dbraw/zinc/97/49/91/347974991.db2.gz JXDNVFNPHJFWDU-UHFFFAOYSA-N -1 1 290.231 0.143 50 10 CCCAMM O=C1[N-]C(=S)NC(=O)C1=CNc1cc(Cl)ccn1 ZINC000223209347 351985432 /nfs/dbraw/zinc/98/54/32/351985432.db2.gz PXKFVZNWZHZSTD-UHFFFAOYSA-N -1 1 282.712 0.562 50 10 CCCAMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc([N+](=O)[O-])o1 ZINC000006513065 280281293 /nfs/dbraw/zinc/28/12/93/280281293.db2.gz DGSJDBUSEFOXTL-UHFFFAOYSA-N -1 1 267.222 0.102 50 10 CCCAMM O=C1[N-]C(=S)NC(=O)/C1=C/c1ccc(O)c(O)c1 ZINC000000136839 347939839 /nfs/dbraw/zinc/93/98/39/347939839.db2.gz DELWWBDBFMAAMG-UHFFFAOYSA-N -1 1 264.262 0.852 50 10 CCCAMM O=C1[N-]C(=S)NC(=O)/C1=C\c1ccc(O)c(O)c1 ZINC000000136839 347939840 /nfs/dbraw/zinc/93/98/40/347939840.db2.gz DELWWBDBFMAAMG-UHFFFAOYSA-N -1 1 264.262 0.852 50 10 CCCAMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(O)c(O)c1 ZINC000000136839 347939844 /nfs/dbraw/zinc/93/98/44/347939844.db2.gz DELWWBDBFMAAMG-UHFFFAOYSA-N -1 1 264.262 0.852 50 10 CCCAMM O=C([O-])[C@H](CO)N=C1NC(=O)C(=Cc2ccco2)S1 ZINC000001395060 347953948 /nfs/dbraw/zinc/95/39/48/347953948.db2.gz UDANKBHASRWZOK-OJKBXMANSA-N -1 1 282.277 0.285 50 10 CCCAMM O=C1[N-]C(=S)NC1=Cc1ccc(N2CCOCC2)cc1 ZINC000005331331 348001707 /nfs/dbraw/zinc/00/17/07/348001707.db2.gz WLCWIEPYXAHXOT-FMIVXFBMSA-N -1 1 289.360 0.868 50 10 CCCAMM O=C1[N-]C(=S)NC(=O)C1=CNc1ccccc1[N+](=O)[O-] ZINC000017177974 348053556 /nfs/dbraw/zinc/05/35/56/348053556.db2.gz PHSPJPIGXPJPOR-UHFFFAOYSA-N -1 1 292.276 0.422 50 10 CCCAMM O=C([O-])[C@@H]1Cc2nc[nH]c2[C@@H](c2ccccc2O)N1 ZINC000003984185 304151345 /nfs/dbraw/zinc/15/13/45/304151345.db2.gz WHUQCPQHHXPQDJ-GXSJLCMTSA-N -1 1 259.265 0.804 50 10 biogenic CCCAMM CC1=NN(c2nn[n-]n2)C(=O)C1=Cc1ccc2c(c1)OCO2 ZINC000100180190 389070869 /nfs/dbraw/zinc/07/08/69/389070869.db2.gz LHQYVGIGVHAPET-RUDMXATFSA-N -1 1 298.262 0.735 50 10 CCCAMM COC(=O)Cc1cc(=O)oc2c(O)c([O-])ccc12 ZINC000001237929 169692597 /nfs/dbraw/zinc/69/25/97/169692597.db2.gz FCQBXNDMJFTONS-UHFFFAOYSA-N -1 1 250.206 0.920 50 10 biogenic CCCAMM CN(C=C1C(=O)[N-]C(=S)NC1=O)c1ccc(O)cc1 ZINC000095470948 349613798 /nfs/dbraw/zinc/61/37/98/349613798.db2.gz KODLVVJECHNWOR-UHFFFAOYSA-N -1 1 277.305 0.243 50 10 CCCAMM Nc1n[nH]c(SCC(=O)c2ccc([O-])c(O)c2)n1 ZINC000004393400 347993994 /nfs/dbraw/zinc/99/39/94/347993994.db2.gz QMTXZHBCZWCOCR-UHFFFAOYSA-N -1 1 266.282 0.773 50 10 CCCAMM CN1C(=O)/C(=C/c2cccc(O)c2)C(=O)[N-]C1=S ZINC000004672825 277005574 /nfs/dbraw/zinc/00/55/74/277005574.db2.gz YBEMKYVQCFXPLR-RMKNXTFCSA-N -1 1 262.290 0.649 50 10 CCCAMM O=C1[N-]C(=S)N(C2CC2)C(=O)C1=CNCc1ccco1 ZINC000085994238 179214859 /nfs/dbraw/zinc/21/48/59/179214859.db2.gz VLXVNLUYPDESOZ-YFHOEESVSA-N -1 1 291.332 0.659 50 10 CCCAMM O=C([O-])c1ccccc1NC=C1C(=O)NC(=O)NC1=O ZINC000003135644 347978277 /nfs/dbraw/zinc/97/82/77/347978277.db2.gz JTKHUIVPXZCMCB-UHFFFAOYSA-N -1 1 275.220 0.047 50 10 CCCAMM O=C1[N-]C(=S)NC(=O)C1=CNc1cccc([N+](=O)[O-])c1 ZINC000006622495 170219805 /nfs/dbraw/zinc/21/98/05/170219805.db2.gz ZOGZZTOPVLKGQP-UHFFFAOYSA-N -1 1 292.276 0.422 50 10 CCCAMM CCCc1nnc(NC=C2C(=O)[N-]C(=S)NC2=O)s1 ZINC000095470899 349613635 /nfs/dbraw/zinc/61/36/35/349613635.db2.gz WPLCYJZJWZXLSN-UHFFFAOYSA-N -1 1 297.365 0.317 50 10 CCCAMM CCN1C(=O)/C(=C\c2ccc([N+](=O)[O-])o2)C(=O)[N-]C1=S ZINC000005254509 170080140 /nfs/dbraw/zinc/08/01/40/170080140.db2.gz PNKUUAIIDWCSIW-ALCCZGGFSA-N -1 1 295.276 0.834 50 10 CCCAMM O=C1[N-]C(=S)NC(=O)C1=CNc1ccc(F)cc1F ZINC000017149738 348052654 /nfs/dbraw/zinc/05/26/54/348052654.db2.gz AQNQVTZPPAVFHA-UHFFFAOYSA-N -1 1 283.259 0.792 50 10 CCCAMM O=C1[N-]C(=S)NC(=O)C1=CNc1cccc(F)c1 ZINC000017155138 388789931 /nfs/dbraw/zinc/78/99/31/388789931.db2.gz CBMVQYAGUTXHOI-UHFFFAOYSA-N -1 1 265.269 0.652 50 10 CCCAMM O=C([O-])[C@@H]1Cc2nc[nH]c2[C@H](c2ccccc2O)N1 ZINC000003984186 347988577 /nfs/dbraw/zinc/98/85/77/347988577.db2.gz WHUQCPQHHXPQDJ-ONGXEEELSA-N -1 1 259.265 0.804 50 10 biogenic CCCAMM CN1C(=O)NC(=O)/C(=C/c2ccc(C(=O)[O-])cc2)C1=O ZINC000004809041 388760017 /nfs/dbraw/zinc/76/00/17/388760017.db2.gz FOCATHRHRUAECA-TWGQIWQCSA-N -1 1 274.232 0.476 50 10 CCCAMM COc1cc(/C=C2/C(=O)[N-]C(=S)NC2=O)ccc1O ZINC000018246687 348057027 /nfs/dbraw/zinc/05/70/27/348057027.db2.gz NJSVXZLVNLOVCG-UHFFFAOYSA-N -1 1 278.289 0.726 50 10 CCCAMM COc1cc(/C=C2\C(=O)[N-]C(=S)NC2=O)ccc1O ZINC000018246687 348057030 /nfs/dbraw/zinc/05/70/30/348057030.db2.gz NJSVXZLVNLOVCG-UHFFFAOYSA-N -1 1 278.289 0.726 50 10 CCCAMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1O ZINC000018246687 348057034 /nfs/dbraw/zinc/05/70/34/348057034.db2.gz NJSVXZLVNLOVCG-UHFFFAOYSA-N -1 1 278.289 0.726 50 10 CCCAMM COc1cccc(OC)c1C=C1C(=O)[N-]C(=S)NC1=O ZINC000256055791 397439722 /nfs/dbraw/zinc/43/97/22/397439722.db2.gz UCNNFVIEXLEZOD-UHFFFAOYSA-N -1 1 292.316 0.618 50 10 CCCAMM O=c1[nH]c(C=Cc2ccc(O)c(O)c2)nc([O-])c1[N+](=O)[O-] ZINC000009010329 170361539 /nfs/dbraw/zinc/36/15/39/170361539.db2.gz MLSWHGPRFDEWHW-RQOWECAXSA-N -1 1 291.219 0.965 50 10 CCCAMM CCCCC1=C([O-])C(=O)[C@@H](C(=O)C(=O)OCC)C1=O ZINC000101019338 349660748 /nfs/dbraw/zinc/66/07/48/349660748.db2.gz RKZLYLOZTSLKJO-YUMQZZPRSA-N -1 1 268.265 0.262 50 10 CCCAMM COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1C ZINC000004180366 347990305 /nfs/dbraw/zinc/99/03/05/347990305.db2.gz LREBADQNQTZRQA-UHFFFAOYSA-N -1 1 276.317 0.918 50 10 CCCAMM Cc1ccc(NC=C2C(=O)[N-]C(=S)NC2=O)cc1F ZINC000017121151 348052751 /nfs/dbraw/zinc/05/27/51/348052751.db2.gz PHOYULFZGHISSJ-UHFFFAOYSA-N -1 1 279.296 0.961 50 10 CCCAMM Cc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(C)c1O ZINC000000150883 291881596 /nfs/dbraw/zinc/88/15/96/291881596.db2.gz RTURPTGYULSILK-UHFFFAOYSA-N -1 1 276.317 0.923 50 10 CCCAMM O=C1[N-]C(=S)NC(=O)C1=CNc1ccc(Cl)cn1 ZINC000003067014 347976747 /nfs/dbraw/zinc/97/67/47/347976747.db2.gz IYAXBXGQAHUQHG-UHFFFAOYSA-N -1 1 282.712 0.562 50 10 CCCAMM O=C1[N-]C(=S)NC(=O)C1=CNNc1cccc(Cl)c1 ZINC000006646011 170221729 /nfs/dbraw/zinc/22/17/29/170221729.db2.gz IIEUZPPJUIWDEU-UHFFFAOYSA-N -1 1 296.739 0.671 50 10 CCCAMM CN1C(=O)NC(=O)/C(=C\c2ccc(C(=O)[O-])cc2)C1=O ZINC000000181853 289850676 /nfs/dbraw/zinc/85/06/76/289850676.db2.gz FOCATHRHRUAECA-RMKNXTFCSA-N -1 1 274.232 0.476 50 10 CCCAMM O=C([O-])[C@@H](CO)N=C1NC(=O)C(=Cc2ccco2)S1 ZINC000001395062 347954379 /nfs/dbraw/zinc/95/43/79/347954379.db2.gz UDANKBHASRWZOK-UDGZVJEDSA-N -1 1 282.277 0.285 50 10 CCCAMM O=C1[N-]C(=S)N(C2CC2)C(=O)C1=CNC1CC1 ZINC000006562351 296359077 /nfs/dbraw/zinc/35/90/77/296359077.db2.gz PYFLIFKWXDCZRH-VMPITWQZSA-N -1 1 251.311 0.028 50 10 CCCAMM COc1ccccc1NC=C1C(=O)[N-]C(=S)NC1=O ZINC000005687049 170128904 /nfs/dbraw/zinc/12/89/04/170128904.db2.gz RWAHXHQZTNUOPO-UHFFFAOYSA-N -1 1 277.305 0.522 50 10 CCCAMM Cc1cccnc1NC=C1C(=O)[N-]C(=S)NC1=O ZINC000002416107 388756333 /nfs/dbraw/zinc/75/63/33/388756333.db2.gz OQDOHBTZGBDTPU-UHFFFAOYSA-N -1 1 262.294 0.217 50 10 CCCAMM CC(C)N1C(=O)C(=CNCc2ccco2)C(=O)[N-]C1=S ZINC000005625176 388763551 /nfs/dbraw/zinc/76/35/51/388763551.db2.gz UDSXLXBOHRKANP-YFHOEESVSA-N -1 1 293.348 0.905 50 10 CCCAMM CN1C(=O)C(=CNN2CCCCC2)C(=O)[N-]C1=S ZINC000006856639 276871759 /nfs/dbraw/zinc/87/17/59/276871759.db2.gz SLTNIRIWOKWLMK-FPLPWBNLSA-N -1 1 268.342 0.145 50 10 CCCAMM Cc1ccc(NNC=C2C(=O)[N-]C(=S)NC2=O)cc1C ZINC000001421599 347955123 /nfs/dbraw/zinc/95/51/23/347955123.db2.gz YMKWACFZEPAUDE-UHFFFAOYSA-N -1 1 290.348 0.635 50 10 CCCAMM O=C1[N-]C(=S)N(C2CC2)C(=O)C1=CNC[C@@H]1CCCO1 ZINC000001864795 347963325 /nfs/dbraw/zinc/96/33/25/347963325.db2.gz YSOOOFFJOSDQBZ-HZAKCSEPSA-N -1 1 295.364 0.045 50 10 CCCAMM O=C1[N-]C(=S)NC(=O)C1=CNc1ccc([N+](=O)[O-])cc1 ZINC000003878987 347986666 /nfs/dbraw/zinc/98/66/66/347986666.db2.gz BDAVLMHMNBYEQM-UHFFFAOYSA-N -1 1 292.276 0.422 50 10 CCCAMM Cc1ccc(F)c(NC=C2C(=O)[N-]C(=S)NC2=O)c1 ZINC000017026446 348052702 /nfs/dbraw/zinc/05/27/02/348052702.db2.gz YGHIFDYLDWAAGR-UHFFFAOYSA-N -1 1 279.296 0.961 50 10 CCCAMM O=C1[N-]C(=S)NC(=O)C1=CNc1ccc(F)cc1 ZINC000017174195 348053371 /nfs/dbraw/zinc/05/33/71/348053371.db2.gz VOTDUFAERQQDQD-UHFFFAOYSA-N -1 1 265.269 0.652 50 10 CCCAMM Cc1cccc(NNC=C2C(=O)[N-]C(=S)NC2=O)c1 ZINC000000221579 347942335 /nfs/dbraw/zinc/94/23/35/347942335.db2.gz OHZNVMMFOAYZRC-UHFFFAOYSA-N -1 1 276.321 0.326 50 10 CCCAMM O=C1[N-]C(=S)NC(=O)C1=CNc1ccc(O)cc1 ZINC000017174203 348053450 /nfs/dbraw/zinc/05/34/50/348053450.db2.gz YERLLTRZKRXDTC-UHFFFAOYSA-N -1 1 263.278 0.219 50 10 CCCAMM O=C([O-])[C@H]1Cc2nc[nH]c2[C@@H](c2ccccc2O)N1 ZINC000003984183 347988160 /nfs/dbraw/zinc/98/81/60/347988160.db2.gz WHUQCPQHHXPQDJ-MWLCHTKSSA-N -1 1 259.265 0.804 50 10 biogenic CCCAMM