smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCN1C(=O)C(=CNc2ccccc2C(=O)c2ccccc2)C(=O)[N-]C1=S ZINC000006908268 557730078 /nfs/dbraw/zinc/73/00/78/557730078.db2.gz GYTANDZEGCQYMI-SSZFMOIBSA-N -1 1 409.467 2.103 50 10 HECAMM O=C(COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1Cl)Nc1ccccc1 ZINC000409057107 560670514 /nfs/dbraw/zinc/67/05/14/560670514.db2.gz OZKZIWANTQYWRU-UHFFFAOYSA-N -1 1 415.858 2.272 50 10 HECAMM Cc1ccc(N2C(=O)[C@@H]3[C@H](C(=O)[O-])[NH2+][C@@H](c4cc(Cl)ccc4[O-])[C@H]3C2=O)cc1 ZINC000106937964 560894853 /nfs/dbraw/zinc/89/48/53/560894853.db2.gz RMBALRUXMNXDFA-LUKYLMHMSA-N -1 1 400.818 2.257 50 10 HECAMM COc1ccccc1N1CCN(C(=O)Cc2c(C)c3ccc([O-])c(O)c3oc2=O)CC1 ZINC000008792501 571120035 /nfs/dbraw/zinc/12/00/35/571120035.db2.gz AFHALUBBCAJVRO-UHFFFAOYSA-N -1 1 424.453 2.413 50 10 biogenic HECAMM COc1ccc(N2CCN(C(=O)Cc3c(C)c4ccc([O-])c(O)c4oc3=O)CC2)cc1 ZINC000008764451 132333103 /nfs/dbraw/zinc/33/31/03/132333103.db2.gz IKOJJVPOCHGCJQ-UHFFFAOYSA-N -1 1 424.453 2.413 50 10 biogenic HECAMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCCOc1ccc(C)cc1 ZINC000004548467 558672552 /nfs/dbraw/zinc/67/25/52/558672552.db2.gz QRJFLGMPEICUFI-UHFFFAOYSA-N -1 1 412.467 2.376 50 10 HECAMM CN(C)c1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2cccnc2)cc1 ZINC000000951777 568757258 /nfs/dbraw/zinc/75/72/58/568757258.db2.gz LISUYWICDWWBQD-RVKKMQEKSA-N -1 1 408.380 2.252 50 10 HECAMM COc1ccc(C(=O)Oc2ccc(/C=C3/C(=O)[N-]C(=O)NC3=O)cc2Cl)cc1 ZINC000001175667 568821321 /nfs/dbraw/zinc/82/13/21/568821321.db2.gz YIJUKYJSZMJVPY-UHFFFAOYSA-N -1 1 400.774 2.317 50 10 HECAMM COc1ccc(C(=O)Oc2ccc(/C=C3\C(=O)[N-]C(=O)NC3=O)cc2Cl)cc1 ZINC000001175667 568821323 /nfs/dbraw/zinc/82/13/23/568821323.db2.gz YIJUKYJSZMJVPY-UHFFFAOYSA-N -1 1 400.774 2.317 50 10 HECAMM COc1ccc(N2CCN(C(=O)Cc3c(C)c4c([O-])cc(O)cc4oc3=O)CC2)cc1 ZINC000008792500 571120211 /nfs/dbraw/zinc/12/02/11/571120211.db2.gz XLVDKXJGUKIUJO-UHFFFAOYSA-N -1 1 424.453 2.413 50 10 biogenic HECAMM Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000009111069 132335957 /nfs/dbraw/zinc/33/59/57/132335957.db2.gz BUQTUCBJTUOXEA-CPNJWEJPSA-N -1 1 424.526 2.187 50 10 HECAMM O=C(c1cc2ccccc2c(CN2CCN(C(=O)C3CC3)CC2)c1[O-])N1CCOCC1 ZINC000012790210 558465092 /nfs/dbraw/zinc/46/50/92/558465092.db2.gz RIBHNVIVGZCIQJ-UHFFFAOYSA-N -1 1 423.513 2.072 50 10 HECAMM CCOc1cc(/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)ccc1OCC(=O)[O-] ZINC000002904232 557771236 /nfs/dbraw/zinc/77/12/36/557771236.db2.gz VQMMUEJUDHXTKZ-XNTDXEJSSA-N -1 1 416.430 2.343 50 10 HECAMM COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OCC(=O)[O-] ZINC000004815327 559078050 /nfs/dbraw/zinc/07/80/50/559078050.db2.gz WPLWLPYTYVYRRX-QPEQYQDCSA-N -1 1 402.790 2.273 50 10 HECAMM COCCN1C(=O)/C(=C/c2c(OC)ccc3ccc(OC)cc32)C(=O)[N-]C1=S ZINC000098086712 559064988 /nfs/dbraw/zinc/06/49/88/559064988.db2.gz RAXKEMAECMLIQL-LFIBNONCSA-N -1 1 400.456 2.130 50 10 HECAMM O=C([O-])c1cc(Br)ccc1-c1ccc(C=C2C(=O)NC(=O)NC2=O)o1 ZINC000006083935 568997295 /nfs/dbraw/zinc/99/72/95/568997295.db2.gz JMHCTRBDGDUDCF-UHFFFAOYSA-N -1 1 405.160 2.157 50 10 HECAMM COC(=O)c1cccc(NC=C2C(=O)[N-]C(=S)N(Cc3ccc(F)cc3)C2=O)c1 ZINC000002372967 569389225 /nfs/dbraw/zinc/38/92/25/569389225.db2.gz LLBAEHCGAHMPQL-MHWRWJLKSA-N -1 1 413.430 2.352 50 10 HECAMM COc1cc(CNC=C2C(=O)[N-]C(=S)N(Cc3ccccc3)C2=O)cc(OC)c1 ZINC000002393327 569394112 /nfs/dbraw/zinc/39/41/12/569394112.db2.gz CQMDKYGLIFQIBA-LDADJPATSA-N -1 1 411.483 2.121 50 10 HECAMM O=C([O-])COc1ccccc1/C=C1/C(=O)NC(=S)N(c2ccccc2F)C1=O ZINC000004739019 132286295 /nfs/dbraw/zinc/28/62/95/132286295.db2.gz FPNHGTHBYBCJMF-XFXZXTDPSA-N -1 1 400.387 2.120 50 10 HECAMM O=C(Cn1cc(C=C2C(=O)[N-]C(=S)NC2=O)c2ccccc21)Nc1ccc(F)cc1 ZINC000009259326 557832901 /nfs/dbraw/zinc/83/29/01/557832901.db2.gz WEWDNQANVUSSGG-UHFFFAOYSA-N -1 1 422.441 2.333 50 10 HECAMM CC1=NN(c2ccc(F)cc2)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2cccc(C)c2)c1=O ZINC000096564755 568760726 /nfs/dbraw/zinc/76/07/26/568760726.db2.gz SZXHVPPGDUJMHK-GZTJUZNOSA-N -1 1 420.400 2.485 50 10 HECAMM CC1=NN(c2ccc(F)cc2)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2cccc(C)c2)c1[O-] ZINC000096564755 568760728 /nfs/dbraw/zinc/76/07/28/568760728.db2.gz SZXHVPPGDUJMHK-GZTJUZNOSA-N -1 1 420.400 2.485 50 10 HECAMM CCOc1c(Br)cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1Br ZINC000008749159 557805408 /nfs/dbraw/zinc/80/54/08/557805408.db2.gz IYCMEJNBSKJKLH-UHFFFAOYSA-N -1 1 418.041 2.360 50 10 HECAMM CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1Br ZINC000008749159 557805409 /nfs/dbraw/zinc/80/54/09/557805409.db2.gz IYCMEJNBSKJKLH-UHFFFAOYSA-N -1 1 418.041 2.360 50 10 HECAMM Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-]c1cccc(N2CCC(C(N)=O)CC2)c1 ZINC000078869146 569420949 /nfs/dbraw/zinc/42/09/49/569420949.db2.gz TYKIWHJNXJJSHT-UHFFFAOYSA-N -1 1 418.475 2.406 50 10 HECAMM O=C(CN1C(=O)C(=C2SC(=S)[N-]C2=O)c2ccccc21)NCCc1ccccc1 ZINC000016733581 558802369 /nfs/dbraw/zinc/80/23/69/558802369.db2.gz TZFLPIBNEMREHK-ZCXUNETKSA-N -1 1 423.519 2.251 50 10 HECAMM COCCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]C1=S ZINC000098086696 559065004 /nfs/dbraw/zinc/06/50/04/559065004.db2.gz ICBYPIBKUGWQNC-GXDHUFHOSA-N -1 1 401.400 2.128 50 10 HECAMM COC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)N(C)C3=O)c2C)c(C)c1 ZINC000000980530 557130140 /nfs/dbraw/zinc/13/01/40/557130140.db2.gz ZDEGMJPNGDDFHF-MHWRWJLKSA-N -1 1 411.483 2.446 50 10 HECAMM CC(N[C@H](Cc1cnc[nH]1)C(=O)[O-])=C1C(=O)N(c2nc3ccccc3s2)N=C1C ZINC000100113504 559129871 /nfs/dbraw/zinc/12/98/71/559129871.db2.gz XECIZRGTSOTREV-KWZJRMENSA-N -1 1 410.459 2.301 50 10 HECAMM O=C1[N-]C(=S)NC(=O)C1=CNc1nnc(-c2ccc(Cl)cc2Cl)s1 ZINC000005567992 560616268 /nfs/dbraw/zinc/61/62/68/560616268.db2.gz KLLDOIBSACEBBR-UHFFFAOYSA-N -1 1 400.272 2.339 50 10 HECAMM CCCCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=S)NC1=O)CCCC2 ZINC000017270504 560706550 /nfs/dbraw/zinc/70/65/50/560706550.db2.gz XXNOGUWWJIUUFU-UHFFFAOYSA-N -1 1 407.517 2.411 50 10 HECAMM CCC(=O)N1N=C(c2c(=O)[nH]c(=S)n(C)c2[O-])C[C@H]1c1ccc(N(C)C)cc1 ZINC000101495216 560796369 /nfs/dbraw/zinc/79/63/69/560796369.db2.gz ZMVHRWISIQOAGQ-AWEZNQCLSA-N -1 1 401.492 2.302 50 10 HECAMM CC1=NN(c2ccccc2)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2ccccc2C)c1=O ZINC000096592509 568763336 /nfs/dbraw/zinc/76/33/36/568763336.db2.gz DZJDUMAQCFGQSU-FOWTUZBSSA-N -1 1 402.410 2.346 50 10 HECAMM CC1=NN(c2ccccc2)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2ccccc2C)c1[O-] ZINC000096592509 568763337 /nfs/dbraw/zinc/76/33/37/568763337.db2.gz DZJDUMAQCFGQSU-FOWTUZBSSA-N -1 1 402.410 2.346 50 10 HECAMM Cc1ccc(N2C(=O)[C@H]3[C@@H](c4cc(Cl)ccc4[O-])[NH2+][C@@H](C(=O)[O-])[C@H]3C2=O)cc1 ZINC000230198733 568854511 /nfs/dbraw/zinc/85/45/11/568854511.db2.gz RMBALRUXMNXDFA-YYIAUSFCSA-N -1 1 400.818 2.257 50 10 HECAMM COC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(NS(C)(=O)=O)c(Cl)c2)c1 ZINC000012909228 569021657 /nfs/dbraw/zinc/02/16/57/569021657.db2.gz YGAFNPYHNVBFPB-UHFFFAOYSA-N -1 1 418.880 2.299 50 10 HECAMM Cc1ccc(N2C(=O)[C@H]3[C@H](c4cc(Cl)ccc4[O-])[NH2+][C@@H](C(=O)[O-])[C@H]3C2=O)cc1 ZINC000226985541 569039971 /nfs/dbraw/zinc/03/99/71/569039971.db2.gz RMBALRUXMNXDFA-LTIDMASMSA-N -1 1 400.818 2.257 50 10 HECAMM NS(=O)(=O)c1ccc(Oc2cc(O)c3c(c2[O-])C(=O)c2ccccc2C3=O)cc1 ZINC000005379207 557649638 /nfs/dbraw/zinc/64/96/38/557649638.db2.gz IBWISTDRFDOULJ-UHFFFAOYSA-N -1 1 411.391 2.313 50 10 HECAMM CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000004952041 559215884 /nfs/dbraw/zinc/21/58/84/559215884.db2.gz IGRZFXKBHGVWQW-UHFFFAOYSA-N -1 1 410.382 2.112 50 10 HECAMM Cc1csc(-c2cc3ccc([O-])c(CN4CCN(CCO)CC4)c3oc2=O)n1 ZINC000020113082 568589213 /nfs/dbraw/zinc/58/92/13/568589213.db2.gz BHFAMNOABWGVRQ-UHFFFAOYSA-N -1 1 401.488 2.040 50 10 biogenic HECAMM CS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1Cl ZINC000012949846 569029483 /nfs/dbraw/zinc/02/94/83/569029483.db2.gz NDHJRMGSAUDIBS-UHFFFAOYSA-N -1 1 405.841 2.421 50 10 HECAMM O=C([O-])COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1 ZINC000002292572 132251784 /nfs/dbraw/zinc/25/17/84/132251784.db2.gz MAXYHOOEPSAQBC-UKTHLTGXSA-N -1 1 400.387 2.120 50 10 HECAMM CC(N[C@@H](Cc1cnc[nH]1)C(=O)[O-])=C1C(=O)N(c2nc3ccccc3s2)N=C1C ZINC000100113501 559129879 /nfs/dbraw/zinc/12/98/79/559129879.db2.gz XECIZRGTSOTREV-FBKCMUNRSA-N -1 1 410.459 2.301 50 10 HECAMM CCC(=O)N1N=C(c2c(=O)[nH]c(=S)n(C)c2[O-])C[C@@H]1c1ccc(N(C)C)cc1 ZINC000101495217 560796264 /nfs/dbraw/zinc/79/62/64/560796264.db2.gz ZMVHRWISIQOAGQ-CQSZACIVSA-N -1 1 401.492 2.302 50 10 HECAMM CC1=NN(c2ccc(F)cc2)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2ccccc2)c1=O ZINC000106069962 560884564 /nfs/dbraw/zinc/88/45/64/560884564.db2.gz GDRVCQNNCDWEKD-LFIBNONCSA-N -1 1 406.373 2.177 50 10 HECAMM CC1=NN(c2ccc(F)cc2)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2ccccc2)c1[O-] ZINC000106069962 560884566 /nfs/dbraw/zinc/88/45/66/560884566.db2.gz GDRVCQNNCDWEKD-LFIBNONCSA-N -1 1 406.373 2.177 50 10 HECAMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCCOc1ccccc1 ZINC000005906570 568829212 /nfs/dbraw/zinc/82/92/12/568829212.db2.gz KMBDOHPJVARLPJ-UHFFFAOYSA-N -1 1 412.467 2.457 50 10 HECAMM CC1=NN(c2ccccc2)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2ccccc2C)c1=O ZINC000230224661 568855942 /nfs/dbraw/zinc/85/59/42/568855942.db2.gz DZJDUMAQCFGQSU-VBKFSLOCSA-N -1 1 402.410 2.346 50 10 HECAMM CC1=NN(c2ccccc2)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2ccccc2C)c1[O-] ZINC000230224661 568855945 /nfs/dbraw/zinc/85/59/45/568855945.db2.gz DZJDUMAQCFGQSU-VBKFSLOCSA-N -1 1 402.410 2.346 50 10 HECAMM O=C1[N-]C(=S)NC(=O)C1=CNc1nc(-c2ccc(Br)cc2)cs1 ZINC000040476901 527057535 /nfs/dbraw/zinc/05/75/35/527057535.db2.gz PKDBKQAEUMQTQW-UHFFFAOYSA-N -1 1 409.290 2.399 50 10 HECAMM COc1cc(C=C2C(C)=NN(c3nn[n-]n3)C2=O)ccc1OC(=O)c1cccs1 ZINC000101081529 559143136 /nfs/dbraw/zinc/14/31/36/559143136.db2.gz CVIWGEMYLDOXKW-XYOKQWHBSA-N -1 1 410.415 2.295 50 10 HECAMM CCC(=O)NCCc1c(C=C2C(=O)[N-]C(=S)N(C3CC3)C2=O)[nH]c2ccccc21 ZINC000002406186 569396066 /nfs/dbraw/zinc/39/60/66/569396066.db2.gz LCSLNZDBCRJTBF-PTNGSMBKSA-N -1 1 410.499 2.026 50 10 HECAMM COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1OC(=O)c1cccc(Cl)c1 ZINC000000686350 557058605 /nfs/dbraw/zinc/05/86/05/557058605.db2.gz YBWIJXOJSBDDSR-UHFFFAOYSA-N -1 1 416.842 2.482 50 10 HECAMM COc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000004724791 558926234 /nfs/dbraw/zinc/92/62/34/558926234.db2.gz QQKNAMQONXLIKM-UHFFFAOYSA-N -1 1 404.451 2.462 50 10 HECAMM CS(=O)(=O)N1CCN(Cc2c3c(C(=O)c4ccccc4)coc3ccc2[O-])CC1 ZINC000252496431 559277721 /nfs/dbraw/zinc/27/77/21/559277721.db2.gz PHYGXUNZOBNJRY-UHFFFAOYSA-N -1 1 414.483 2.447 50 10 HECAMM Cc1ccc(NC(=O)COc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc2)cc1C ZINC000001010967 568762952 /nfs/dbraw/zinc/76/29/52/568762952.db2.gz LVLBRUZJUULWQN-UHFFFAOYSA-N -1 1 409.467 2.235 50 10 HECAMM CC1=NN(c2ccc(F)cc2)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2cccc(C)c2)c1=O ZINC000230163541 568853542 /nfs/dbraw/zinc/85/35/42/568853542.db2.gz SZXHVPPGDUJMHK-BOPFTXTBSA-N -1 1 420.400 2.485 50 10 HECAMM CC1=NN(c2ccc(F)cc2)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2cccc(C)c2)c1[O-] ZINC000230163541 568853544 /nfs/dbraw/zinc/85/35/44/568853544.db2.gz SZXHVPPGDUJMHK-BOPFTXTBSA-N -1 1 420.400 2.485 50 10 HECAMM CCCCC(=O)c1c(C)c(C(=O)OC)sc1NC=C1C(=O)[N-]C(=S)NC1=O ZINC000040476938 519916672 /nfs/dbraw/zinc/91/66/72/519916672.db2.gz OUWNLYGYVQFJKV-UHFFFAOYSA-N -1 1 409.489 2.043 50 10 HECAMM O=C([O-])c1ccc(COc2ccc(Cl)cc2C=C2C(=O)NC(=O)NC2=O)cc1 ZINC000001128324 557196702 /nfs/dbraw/zinc/19/67/02/557196702.db2.gz NWEWDDXGNMBTNC-UHFFFAOYSA-N -1 1 400.774 2.367 50 10 HECAMM CN1C(=O)/C(=C/c2ccccc2OCC(=O)Nc2ccc(F)cc2)C(=O)[N-]C1=S ZINC000001407309 557259095 /nfs/dbraw/zinc/25/90/95/557259095.db2.gz CPEKRDBNIYKIAW-XNTDXEJSSA-N -1 1 413.430 2.100 50 10 HECAMM CN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C(=O)[N-]C1=S ZINC000004616608 557573181 /nfs/dbraw/zinc/57/31/81/557573181.db2.gz OKGGTPAPKYKDTK-MHWRWJLKSA-N -1 1 413.430 2.100 50 10 HECAMM C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)ccc2[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000015276290 558730073 /nfs/dbraw/zinc/73/00/73/558730073.db2.gz OLRUNIKMULYONL-WCLQXYBISA-N -1 1 414.845 2.335 50 10 HECAMM Cc1cc(C)cc(-n2c([O-])c(C3=NN[C@@H](c4ccc(N(C)C)cc4)C3)c(=O)[nH]c2=O)c1 ZINC000101763001 560800932 /nfs/dbraw/zinc/80/09/32/560800932.db2.gz LJONAVQUWPHHAT-GOSISDBHSA-N -1 1 419.485 2.353 50 10 HECAMM Cc1ccc(N2C(=O)[C@@H]3[C@H](C(=O)[O-])[NH2+][C@H](c4cc(Cl)ccc4[O-])[C@H]3C2=O)cc1 ZINC000106937960 560894849 /nfs/dbraw/zinc/89/48/49/560894849.db2.gz RMBALRUXMNXDFA-MWDXBVQZSA-N -1 1 400.818 2.257 50 10 HECAMM CN1C(=O)/C(=C/c2cn(CC(=O)N3CCCCCC3)c3ccccc23)C(=O)[N-]C1=S ZINC000008659835 571099324 /nfs/dbraw/zinc/09/93/24/571099324.db2.gz YYVPHAIICHYQRH-SFQUDFHCSA-N -1 1 424.526 2.300 50 10 HECAMM COc1cc(CNC=C2C(=O)[N-]C(=S)N(Cc3ccccc3)C2=O)cc(OC)c1 ZINC000101084747 560774310 /nfs/dbraw/zinc/77/43/10/560774310.db2.gz CQMDKYGLIFQIBA-PDGQHHTCSA-N -1 1 411.483 2.121 50 10 HECAMM COc1cccc(CNC(=O)CSc2nc(-c3ccco3)nc3cc(=O)[n-]n32)c1 ZINC000021537494 568712789 /nfs/dbraw/zinc/71/27/89/568712789.db2.gz DAOBKHNNPSTHJJ-UHFFFAOYSA-N -1 1 411.443 2.095 50 10 HECAMM O=C1[N-]C(=S)N(C2CCCCC2)C(=O)C1=CNNC(=S)Nc1ccccc1 ZINC000009111628 571223287 /nfs/dbraw/zinc/22/32/87/571223287.db2.gz LPHLSYMJOBMONL-SDNWHVSQSA-N -1 1 403.533 2.349 50 10 HECAMM Cc1cccn2c(=O)c(C=C3SC(=S)[N-]C3=O)c(NC[C@@H]3CCCO3)nc12 ZINC000013427396 558532816 /nfs/dbraw/zinc/53/28/16/558532816.db2.gz HIBPKHHIODYTLR-LFTLCWSBSA-N -1 1 402.501 2.083 50 10 HECAMM O=C([O-])COc1ccc(C=C2C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)cc1 ZINC000017044537 558812803 /nfs/dbraw/zinc/81/28/03/558812803.db2.gz UDXGQNHQRSCBFQ-BOPFTXTBSA-N -1 1 412.373 2.198 50 10 HECAMM O=C1[N-]C(=S)NC(=O)C1=CNc1nc(-c2cccc(Br)c2)cs1 ZINC000017149879 558824284 /nfs/dbraw/zinc/82/42/84/558824284.db2.gz HNDKPNNVQOGFAW-UHFFFAOYSA-N -1 1 409.290 2.399 50 10 HECAMM COc1ccc(CCNC(=O)Cc2c(C)c3ccc([O-])c(O)c3oc2=O)cc1OC ZINC000006623887 569075359 /nfs/dbraw/zinc/07/53/59/569075359.db2.gz FREJFNQDDHRGEC-UHFFFAOYSA-N -1 1 413.426 2.431 50 10 biogenic HECAMM CC1=NN(c2ccc(F)cc2)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2ccccc2)c1=O ZINC000013370503 569255337 /nfs/dbraw/zinc/25/53/37/569255337.db2.gz GDRVCQNNCDWEKD-WJDWOHSUSA-N -1 1 406.373 2.177 50 10 HECAMM CC1=NN(c2ccc(F)cc2)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2ccccc2)c1[O-] ZINC000013370503 569255338 /nfs/dbraw/zinc/25/53/38/569255338.db2.gz GDRVCQNNCDWEKD-WJDWOHSUSA-N -1 1 406.373 2.177 50 10 HECAMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccccc1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000002784849 568932199 /nfs/dbraw/zinc/93/21/99/568932199.db2.gz GNWAARLCNBBBGH-UHFFFAOYSA-N -1 1 422.871 2.022 50 10 HECAMM COc1ccc(N2CCN3c4ccccc4C[C@]4(C(=O)[N-]C(=O)NC4=O)[C@H]3C2)cc1 ZINC000245326407 569055933 /nfs/dbraw/zinc/05/59/33/569055933.db2.gz JVMGDUNMZYZFNT-GOSISDBHSA-N -1 1 406.442 2.344 50 10 HECAMM COc1ccc(N2CCN3c4ccccc4C[C@@]4(C(=O)[N-]C(=O)NC4=O)[C@H]3C2)cc1 ZINC000245326407 569055934 /nfs/dbraw/zinc/05/59/34/569055934.db2.gz JVMGDUNMZYZFNT-GOSISDBHSA-N -1 1 406.442 2.344 50 10 HECAMM CCCc1cc(=O)[n-]c(SCC(=O)N2CCN(c3ccc(OC)cc3)CC2)n1 ZINC000007654485 132325295 /nfs/dbraw/zinc/32/52/95/132325295.db2.gz QBKMWMHQCAESQF-UHFFFAOYSA-N -1 1 402.520 2.172 50 10 HECAMM COC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)N(C)C3=O)c2C)c1C ZINC000000980549 557130120 /nfs/dbraw/zinc/13/01/20/557130120.db2.gz NLPJDHBFXMSZRR-MHWRWJLKSA-N -1 1 411.483 2.446 50 10 HECAMM Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000004813677 557601116 /nfs/dbraw/zinc/60/11/16/557601116.db2.gz WQJDGCZCTPXIEX-UHFFFAOYSA-N -1 1 413.455 2.482 50 10 HECAMM Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)Nc1ccc(Cn2cncn2)cc1 ZINC000013721841 558582575 /nfs/dbraw/zinc/58/25/75/558582575.db2.gz CSAQIKJHPSIMFH-UHFFFAOYSA-N -1 1 406.398 2.334 50 10 HECAMM CC1=NN(c2ccccc2)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2cccc(C)c2)c1=O ZINC000107392588 560896366 /nfs/dbraw/zinc/89/63/66/560896366.db2.gz LOQKKFWSIPDECF-ATVHPVEESA-N -1 1 402.410 2.346 50 10 HECAMM CC1=NN(c2ccccc2)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2cccc(C)c2)c1[O-] ZINC000107392588 560896367 /nfs/dbraw/zinc/89/63/67/560896367.db2.gz LOQKKFWSIPDECF-ATVHPVEESA-N -1 1 402.410 2.346 50 10 HECAMM Cc1csc2nc(CSc3nc(-c4ccco4)nc4cc(=O)[n-]n43)cc(=O)n12 ZINC000020987009 568655263 /nfs/dbraw/zinc/65/52/63/568655263.db2.gz RXQJTGOCUOEJJU-UHFFFAOYSA-N -1 1 412.456 2.348 50 10 HECAMM COc1ccc(N2CCN3c4ccccc4C[C@]4(C(=O)[N-]C(=O)N(C)C4=O)[C@@H]3C2)cc1 ZINC000227044003 569039985 /nfs/dbraw/zinc/03/99/85/569039985.db2.gz ZOBGHPFZCBVDNT-WMZHIEFXSA-N -1 1 420.469 2.481 50 10 HECAMM C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)ccc2[O-])[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000245256311 569055551 /nfs/dbraw/zinc/05/55/51/569055551.db2.gz OLRUNIKMULYONL-WOYCLPQFSA-N -1 1 414.845 2.335 50 10 HECAMM COc1ccc(-c2cc3ccc([O-])c(CN4CCN(CCO)CC4)c3oc2=O)cc1 ZINC000020605090 568636371 /nfs/dbraw/zinc/63/63/71/568636371.db2.gz YXIFZBFVPOCOGG-UHFFFAOYSA-N -1 1 410.470 2.284 50 10 HECAMM O=C(CSc1nc(-c2ccco2)nc2cc(=O)[n-]n21)Nc1ccc2c(c1)OCO2 ZINC000021537502 568712628 /nfs/dbraw/zinc/71/26/28/568712628.db2.gz ZYJKSORTDDLHFT-UHFFFAOYSA-N -1 1 411.399 2.137 50 10 HECAMM O=C([O-])CC1(CNC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)CCCCC1 ZINC000020592045 527569008 /nfs/dbraw/zinc/56/90/08/527569008.db2.gz IDDWIRQGLDLJAK-QINSGFPZSA-N -1 1 401.488 2.333 50 10 HECAMM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1C(=O)N1CCCC1 ZINC000004999242 559225860 /nfs/dbraw/zinc/22/58/60/559225860.db2.gz RNXIHWWWXZXODZ-UHFFFAOYSA-N -1 1 404.444 2.461 50 10 HECAMM CC1=NN(c2ccccc2)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2ccc(C)cc2)c1=O ZINC000005530145 560605805 /nfs/dbraw/zinc/60/58/05/560605805.db2.gz ABWOJAREWCSCQP-ATVHPVEESA-N -1 1 402.410 2.346 50 10 HECAMM CC1=NN(c2ccccc2)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2ccc(C)cc2)c1[O-] ZINC000005530145 560605807 /nfs/dbraw/zinc/60/58/07/560605807.db2.gz ABWOJAREWCSCQP-ATVHPVEESA-N -1 1 402.410 2.346 50 10 HECAMM COc1ccc(-c2noc(-c3cccc(NC=C4C(=O)[N-]C(=S)NC4=O)c3)n2)cc1 ZINC000009340772 571249739 /nfs/dbraw/zinc/24/97/39/571249739.db2.gz MTBXPSSYONBWGH-UHFFFAOYSA-N -1 1 421.438 2.239 50 10 HECAMM CCCCC(=O)c1c(C)c(C(=O)OCC)sc1NC=C1C(=O)[N-]C(=S)NC1=O ZINC000040476940 519916527 /nfs/dbraw/zinc/91/65/27/519916527.db2.gz QGCLLCOULGEJMA-UHFFFAOYSA-N -1 1 423.516 2.433 50 10 HECAMM O=C([O-])c1ccc(COc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2Cl)cc1 ZINC000001132948 560727241 /nfs/dbraw/zinc/72/72/41/560727241.db2.gz MBQFPEYHPOIPQR-UHFFFAOYSA-N -1 1 400.774 2.367 50 10 HECAMM O=C1N=C(N2CCOCC2)S/C1=C/c1ccc([O-])c(I)c1 ZINC000001315357 568913893 /nfs/dbraw/zinc/91/38/93/568913893.db2.gz AMLYWKIRXXZPSK-XYOKQWHBSA-N -1 1 416.240 2.299 50 10 HECAMM O=C([O-])COc1ccccc1/C=C1\C(=O)NC(=S)N(c2ccc(F)cc2)C1=O ZINC000002306928 132252210 /nfs/dbraw/zinc/25/22/10/132252210.db2.gz WXKXTOUZKAJAAO-NTEUORMPSA-N -1 1 400.387 2.120 50 10 HECAMM CN(C)c1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2cccnc2)cc1 ZINC000011859299 558289689 /nfs/dbraw/zinc/28/96/89/558289689.db2.gz LISUYWICDWWBQD-RLFYNMQTSA-N -1 1 408.380 2.252 50 10 HECAMM C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)ccc2[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000245256310 569055556 /nfs/dbraw/zinc/05/55/56/569055556.db2.gz OLRUNIKMULYONL-OPOADAIRSA-N -1 1 414.845 2.335 50 10 HECAMM Cc1cccn2c(=O)c(C=C3SC(=S)[N-]C3=O)c(NC[C@H]3CCCO3)nc12 ZINC000013427398 558532827 /nfs/dbraw/zinc/53/28/27/558532827.db2.gz HIBPKHHIODYTLR-JYVXZMADSA-N -1 1 402.501 2.083 50 10 HECAMM CN(C)c1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2cccnc2)cc1 ZINC000004140116 568946192 /nfs/dbraw/zinc/94/61/92/568946192.db2.gz LISUYWICDWWBQD-VKJFTORMSA-N -1 1 408.380 2.252 50 10 HECAMM O=C(Cn1cc(C=C2C(=O)[N-]C(=S)NC2=O)c2ccccc21)Nc1ccccc1 ZINC000001105368 557180183 /nfs/dbraw/zinc/18/01/83/557180183.db2.gz OWSJVFBQRAEFTQ-UHFFFAOYSA-N -1 1 404.451 2.194 50 10 HECAMM COc1cc(/C=C2\C(=O)NC(=O)N(C)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000002252247 557331388 /nfs/dbraw/zinc/33/13/88/557331388.db2.gz KQXLQLWCZSEEND-OQLLNIDSSA-N -1 1 410.382 2.064 50 10 HECAMM Cc1cccc(NC(=O)COc2ccc(Cl)cc2/C=C2\C(=O)[N-]C(=O)NC2=O)c1 ZINC000002818877 560732371 /nfs/dbraw/zinc/73/23/71/560732371.db2.gz HHFPZMKWBWDQDU-UHFFFAOYSA-N -1 1 413.817 2.415 50 10 HECAMM Cc1cccc(NC(=O)COc2ccc(Cl)cc2/C=C2/C(=O)[N-]C(=O)NC2=O)c1 ZINC000002818877 560732372 /nfs/dbraw/zinc/73/23/72/560732372.db2.gz HHFPZMKWBWDQDU-UHFFFAOYSA-N -1 1 413.817 2.415 50 10 HECAMM COc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OC ZINC000012363727 132359004 /nfs/dbraw/zinc/35/90/04/132359004.db2.gz HMUVVIFHMSPNJY-ZROIWOOFSA-N -1 1 412.423 2.233 50 10 HECAMM CC1=NN(c2ccccc2)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2ccc(C)cc2)c1=O ZINC000110992260 560889757 /nfs/dbraw/zinc/88/97/57/560889757.db2.gz ABWOJAREWCSCQP-SFQUDFHCSA-N -1 1 402.410 2.346 50 10 HECAMM CC1=NN(c2ccccc2)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2ccc(C)cc2)c1[O-] ZINC000110992260 560889759 /nfs/dbraw/zinc/88/97/59/560889759.db2.gz ABWOJAREWCSCQP-SFQUDFHCSA-N -1 1 402.410 2.346 50 10 HECAMM C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)ccc2[O-])[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000169697302 569139479 /nfs/dbraw/zinc/13/94/79/569139479.db2.gz OLRUNIKMULYONL-LHUKNYEISA-N -1 1 414.845 2.335 50 10 HECAMM COc1cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1OCC(=O)[O-] ZINC000014010776 558613299 /nfs/dbraw/zinc/61/32/99/558613299.db2.gz WIJIZQOTOUBYQI-QPEQYQDCSA-N -1 1 400.343 2.254 50 10 HECAMM Cc1cc(C)cc(-n2c([O-])c(C3=NN[C@H](c4ccc(N(C)C)cc4)C3)c(=O)[nH]c2=O)c1 ZINC000101762997 560800849 /nfs/dbraw/zinc/80/08/49/560800849.db2.gz LJONAVQUWPHHAT-SFHVURJKSA-N -1 1 419.485 2.353 50 10 HECAMM Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000001134364 568773752 /nfs/dbraw/zinc/77/37/52/568773752.db2.gz BUQTUCBJTUOXEA-UYRXBGFRSA-N -1 1 424.526 2.187 50 10 HECAMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1Oc1nc(Cl)ncc1F ZINC000003771802 568868222 /nfs/dbraw/zinc/86/82/22/568868222.db2.gz UWHOGNODYYMDBY-UHFFFAOYSA-N -1 1 422.825 2.374 50 10 HECAMM COC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(NS(C)(=O)=O)c(Cl)c2)cc1 ZINC000012917575 569022789 /nfs/dbraw/zinc/02/27/89/569022789.db2.gz QRSFCTCCPXGINP-UHFFFAOYSA-N -1 1 418.880 2.299 50 10 HECAMM O=C1[N-]C(=S)NC(=O)C1=CC=Cc1coc2ccc(Br)cc2c1=O ZINC000002215789 569310711 /nfs/dbraw/zinc/31/07/11/569310711.db2.gz PMJHQRSRSUYXRU-OWOJBTEDSA-N -1 1 405.229 2.026 50 10 HECAMM COc1cccc(-c2cc3ccc([O-])c(CN4CCN(CCO)CC4)c3oc2=O)c1 ZINC000022936585 558527034 /nfs/dbraw/zinc/52/70/34/558527034.db2.gz YBBWRIDCGXACJI-UHFFFAOYSA-N -1 1 410.470 2.284 50 10 HECAMM COC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)N(C)C3=O)c2C)c(C)c1 ZINC000015012650 558701089 /nfs/dbraw/zinc/70/10/89/558701089.db2.gz ZDEGMJPNGDDFHF-YBEGLDIGSA-N -1 1 411.483 2.446 50 10 HECAMM Cc1ccc(NC(=O)COc2cccc(C=C3C(=O)[N-]C(=S)NC3=O)c2)cc1C ZINC000015018606 558702843 /nfs/dbraw/zinc/70/28/43/558702843.db2.gz FMUDEFKKITVYQH-UHFFFAOYSA-N -1 1 409.467 2.235 50 10 HECAMM O=C([O-])Cn1cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c2ccccc21 ZINC000004682188 558895072 /nfs/dbraw/zinc/89/50/72/558895072.db2.gz XXWDTLGVDLSIJD-LICLKQGHSA-N -1 1 403.394 2.388 50 10 HECAMM COCCN1C(=O)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)[N-]C1=S ZINC000098086701 559064982 /nfs/dbraw/zinc/06/49/82/559064982.db2.gz RYYPQHTZIAUPMU-GXDHUFHOSA-N -1 1 401.400 2.128 50 10 HECAMM O=C(CSc1nc(-c2ccco2)nc2cc(=O)[n-]n21)N1CCc2ccccc2C1 ZINC000021537485 568712700 /nfs/dbraw/zinc/71/27/00/568712700.db2.gz IOXOEVWCNBKYPE-UHFFFAOYSA-N -1 1 407.455 2.355 50 10 HECAMM CN(C)c1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2cccnc2)cc1 ZINC000004140118 568946208 /nfs/dbraw/zinc/94/62/08/568946208.db2.gz LISUYWICDWWBQD-MPGHIAIKSA-N -1 1 408.380 2.252 50 10 HECAMM