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(=S)S/C1=C/c1ccc(OCc2ccccc2F)cc1 ZINC000005771941 564072247 /nfs/dbraw/zinc/07/22/47/564072247.db2.gz XJZXPXKYNCMHMM-OQLLNIDSSA-N -1 1 345.420 3.894 50 10 EHCAMM O=C1c2ccccc2C(=O)c2c([O-])c(Oc3ccccc3)cc(O)c21 ZINC000004976044 1042699751 /nfs/dbraw/zinc/69/97/51/1042699751.db2.gz YWVVRPJWXVQJNX-UHFFFAOYSA-N -1 1 332.311 3.666 50 10 EHCAMM Cc1oc2c(ccc([O-])c2CN(C)C)c(=O)c1Oc1ccccc1F ZINC000019883377 202025631 /nfs/dbraw/zinc/02/56/31/202025631.db2.gz FZBLWGJNAGYPIH-UHFFFAOYSA-N -1 1 343.354 3.800 50 10 EHCAMM Cc1nc2cc(NC=C3C(C)=NN(c4ccc(C)cc4)C3=O)ccc2[nH]1 ZINC000101113911 564019213 /nfs/dbraw/zinc/01/92/13/564019213.db2.gz WQAMUHISYYUAHU-GZTJUZNOSA-N -1 1 345.406 3.898 50 10 EHCAMM CC(=O)c1ccc(-c2ccc(C=C3SC(=S)[N-]C3=O)o2)cc1 ZINC000001446532 564087845 /nfs/dbraw/zinc/08/78/45/564087845.db2.gz BMDUKCMLAWNULI-RIYZIHGNSA-N -1 1 329.402 3.638 50 10 EHCAMM CCCCOc1ccc(C=C2SC(=S)[N-]C2=O)cc1OCC ZINC000007155198 564066425 /nfs/dbraw/zinc/06/64/25/564066425.db2.gz HJICRLBGEZDSIF-UVTDQMKNSA-N -1 1 337.466 3.753 50 10 EHCAMM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1ccc(-c2ccccc2)cc1 ZINC000006927822 564101572 /nfs/dbraw/zinc/10/15/72/564101572.db2.gz XUPIXVWQAXKFBI-HMMYKYKNSA-N -1 1 340.382 3.815 50 10 EHCAMM Cc1oc2c(ccc([O-])c2CN(C)C)c(=O)c1-c1ccc(F)cc1 ZINC000000401001 563305833 /nfs/dbraw/zinc/30/58/33/563305833.db2.gz YPZNEHRGGBVJNF-UHFFFAOYSA-N -1 1 327.355 3.675 50 10 EHCAMM COC(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(C)cc3)c2=O)cc1 ZINC000101350399 564019406 /nfs/dbraw/zinc/01/94/06/564019406.db2.gz LKRDIMYBCHOIST-PDGQHHTCSA-N -1 1 349.390 3.500 50 10 EHCAMM CC(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(C)cc3)c2=O)cc1 ZINC000006556833 564092046 /nfs/dbraw/zinc/09/20/46/564092046.db2.gz YBFKGTIQKYKDFQ-XDHOZWIPSA-N -1 1 333.391 3.916 50 10 EHCAMM O=C1[N-]C(=S)S/C1=C\c1cccc(OCc2ccccc2)c1 ZINC000001199750 206268360 /nfs/dbraw/zinc/26/83/60/206268360.db2.gz CPLDJHALZBPVNS-GDNBJRDFSA-N -1 1 327.430 3.754 50 10 EHCAMM O=c1c2ccc3c(c2[n-]n1C1CCCCC1)C(=O)c1ccccc1C3=O ZINC000100434426 563982616 /nfs/dbraw/zinc/98/26/16/563982616.db2.gz PGBGUZRKFRBNBT-UHFFFAOYSA-N -1 1 346.386 3.610 50 10 EHCAMM Cc1nc2cc(NC=C3C(=O)N(c4ccc(F)cc4)N=C3C)ccc2[nH]1 ZINC000101113876 564019200 /nfs/dbraw/zinc/01/92/00/564019200.db2.gz XQHPMSCUDIVDPY-MHWRWJLKSA-N -1 1 349.369 3.729 50 10 EHCAMM Cc1cc(C)cc(Oc2coc3c(ccc([O-])c3CN(C)C)c2=O)c1 ZINC000000037964 563212178 /nfs/dbraw/zinc/21/21/78/563212178.db2.gz QIEBLBCTPZCVSW-UHFFFAOYSA-N -1 1 339.391 3.969 50 10 EHCAMM CCCOc1c(Cl)cc(C=C2SC(=S)[N-]C2=O)cc1OC ZINC000002824554 563452902 /nfs/dbraw/zinc/45/29/02/563452902.db2.gz XBZSTWMMGOEFLB-YRNVUSSQSA-N -1 1 343.857 3.626 50 10 EHCAMM O=C1[N-]C(=S)S/C1=C\c1ccc(OCc2ccc(F)cc2)cc1 ZINC000012339385 563658585 /nfs/dbraw/zinc/65/85/85/563658585.db2.gz IKXPGAWCZJDQMZ-DHDCSXOGSA-N -1 1 345.420 3.894 50 10 EHCAMM Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1ccccc1C ZINC000016193343 563805608 /nfs/dbraw/zinc/80/56/08/563805608.db2.gz JBCJRICBTDVNFJ-DHDCSXOGSA-N -1 1 328.462 3.891 50 10 EHCAMM Cc1ccccc1-n1ccnc1SCC(=O)c1ccc([O-])c(O)c1 ZINC000045528141 564028507 /nfs/dbraw/zinc/02/85/07/564028507.db2.gz GASIJOMXDCJPHW-UHFFFAOYSA-N -1 1 340.404 3.567 50 10 EHCAMM O=C1[N-]C(=S)S/C1=C\c1ccccc1OCc1ccccc1 ZINC000001083951 564054348 /nfs/dbraw/zinc/05/43/48/564054348.db2.gz MWUFOKSMESXRKW-GDNBJRDFSA-N -1 1 327.430 3.754 50 10 EHCAMM CC(=O)c1c([O-])n(-c2nc3ccccc3s2)nc1-c1ccccc1 ZINC000100092662 563982349 /nfs/dbraw/zinc/98/23/49/563982349.db2.gz WYCWAKWVTHRFBE-PTNGSMBKSA-N -1 1 335.388 3.879 50 10 EHCAMM CC(=O)c1c([O-])n(-c2nc3ccccc3s2)nc1-c1ccccc1 ZINC000100095853 563983054 /nfs/dbraw/zinc/98/30/54/563983054.db2.gz WYCWAKWVTHRFBE-RVDMUPIBSA-N -1 1 335.388 3.879 50 10 EHCAMM Cc1oc2c(ccc([O-])c2CN(C)C)c(=O)c1Oc1ccc(F)cc1 ZINC000019902462 212082032 /nfs/dbraw/zinc/08/20/32/212082032.db2.gz VZPVXMUIIVDNFM-UHFFFAOYSA-N -1 1 343.354 3.800 50 10 EHCAMM Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1cccc(F)c1 ZINC000013942743 563732071 /nfs/dbraw/zinc/73/20/71/563732071.db2.gz CCDBFVZQIVLYCS-AUWJEWJLSA-N -1 1 332.425 3.722 50 10 EHCAMM O=C1[N-]C(=S)S/C1=C\c1c(-c2ccccc2)nc2sccn12 ZINC000002331328 564132394 /nfs/dbraw/zinc/13/23/94/564132394.db2.gz CJPJTIOXDKRBCI-FLIBITNWSA-N -1 1 343.458 3.552 50 10 EHCAMM O=C1[N-]C(=S)C(=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)S1 ZINC000013786858 563723302 /nfs/dbraw/zinc/72/33/02/563723302.db2.gz TYYMHTXGYATKRM-GHXNOFRVSA-N -1 1 332.362 3.980 50 10 EHCAMM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1ccc(-c2ccccc2)cc1 ZINC000059925549 563949426 /nfs/dbraw/zinc/94/94/26/563949426.db2.gz XUPIXVWQAXKFBI-HKWRFOASSA-N -1 1 340.382 3.815 50 10 EHCAMM O=C1[N-]C(=S)N(C2CCCCC2)C(=O)C1=CC=Cc1ccco1 ZINC000033320034 563974010 /nfs/dbraw/zinc/97/40/10/563974010.db2.gz CIQCFFLSRVUSAB-NDUUIVGLSA-N -1 1 330.409 3.636 50 10 EHCAMM O=S(=O)([N-]c1ccc(O)c(Cl)c1)c1cccc2ccccc21 ZINC000000616380 564012886 /nfs/dbraw/zinc/01/28/86/564012886.db2.gz BOXNIQZYVTYTBQ-UHFFFAOYSA-N -1 1 333.796 4.000 50 10 EHCAMM COc1ccc(-c2coc3c(CN(C)C)c([O-])cc(C)c3c2=O)cc1 ZINC000008879936 211014156 /nfs/dbraw/zinc/01/41/56/211014156.db2.gz IDSZAAGALPBCEO-UHFFFAOYSA-N -1 1 339.391 3.544 50 10 biogenic EHCAMM CCc1ccc(-n2c(C)cc(C=C3SC(=O)[N-]C3=O)c2C)cc1 ZINC000001211829 563379536 /nfs/dbraw/zinc/37/95/36/563379536.db2.gz OVQJQHKWRIDXAG-MHWRWJLKSA-N -1 1 326.421 3.980 50 10 EHCAMM CN(C)Cc1c([O-])ccc2c(=O)c(-c3ccccc3Cl)coc21 ZINC000019791811 212067874 /nfs/dbraw/zinc/06/78/74/212067874.db2.gz PHXTXIXKEZXMDM-UHFFFAOYSA-N -1 1 329.783 3.881 50 10 biogenic EHCAMM O=S(=O)([N-]c1ccc(O)c2ccccc12)c1ccc(Cl)cc1 ZINC000000134747 563240063 /nfs/dbraw/zinc/24/00/63/563240063.db2.gz JVZCURGZQQSYSA-UHFFFAOYSA-N -1 1 333.796 4.000 50 10 EHCAMM Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1cccc(F)c1 ZINC000001172635 563377461 /nfs/dbraw/zinc/37/74/61/563377461.db2.gz CCDBFVZQIVLYCS-VGOFMYFVSA-N -1 1 332.425 3.722 50 10 EHCAMM Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccccc1C(=O)[O-] ZINC000005334185 564002701 /nfs/dbraw/zinc/00/27/01/564002701.db2.gz MMQCQXLMJPBULI-BOPFTXTBSA-N -1 1 349.390 3.720 50 10 EHCAMM CCc1ccccc1-n1c(C)cc(C=C2SC(=O)[N-]C2=O)c1C ZINC000004704768 210255142 /nfs/dbraw/zinc/25/51/42/210255142.db2.gz AQICXVWPLBXISM-MHWRWJLKSA-N -1 1 326.421 3.980 50 10 EHCAMM CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNc1ccc(C(=O)[O-])cc1 ZINC000016312164 563808457 /nfs/dbraw/zinc/80/84/57/563808457.db2.gz SKFPAKKXKSTCIR-WOJGMQOQSA-N -1 1 349.390 3.720 50 10 EHCAMM Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(C(=O)[O-])cc1 ZINC000016312164 563808459 /nfs/dbraw/zinc/80/84/59/563808459.db2.gz SKFPAKKXKSTCIR-WOJGMQOQSA-N -1 1 349.390 3.720 50 10 EHCAMM Cc1ccc(-c2ccc(C=C3SC(=S)[N-]C3=O)o2)cc1[N+](=O)[O-] ZINC000004739900 210266462 /nfs/dbraw/zinc/26/64/62/210266462.db2.gz YYKNERZDMBFTSB-QPEQYQDCSA-N -1 1 346.389 3.652 50 10 EHCAMM Cc1oc2c(ccc([O-])c2CN(C)C)c(=O)c1Oc1ccccc1 ZINC000021486926 212225669 /nfs/dbraw/zinc/22/56/69/212225669.db2.gz HNORBTQIVFBRGQ-UHFFFAOYSA-N -1 1 325.364 3.661 50 10 EHCAMM Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1ccc(C)cc1 ZINC000001195128 563378940 /nfs/dbraw/zinc/37/89/40/563378940.db2.gz GLMSHULJQBPZCX-OQLLNIDSSA-N -1 1 328.462 3.891 50 10 EHCAMM O=C1/C(=C\c2ccc([O-])c(Cl)c2)SC(=S)N1c1cccnc1 ZINC000084425128 564001207 /nfs/dbraw/zinc/00/12/07/564001207.db2.gz ZCXLYFKTRSVIHW-NTUHNPAUSA-N -1 1 348.836 3.846 50 10 EHCAMM CCCCCOc1ccc(C=C2SC(=S)[N-]C2=O)cc1OC ZINC000003660829 210072623 /nfs/dbraw/zinc/07/26/23/210072623.db2.gz PQUSMAMJEFIJOM-UVTDQMKNSA-N -1 1 337.466 3.753 50 10 biogenic EHCAMM CC(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccccc3C)c2=O)cc1 ZINC000005730813 564024591 /nfs/dbraw/zinc/02/45/91/564024591.db2.gz QNLJJGXRBFUSFA-LDADJPATSA-N -1 1 333.391 3.916 50 10 EHCAMM CN(C)c1ccc(CN(C)C(=O)c2cc3ccccc3cc2[O-])cc1 ZINC000039981674 564167784 /nfs/dbraw/zinc/16/77/84/564167784.db2.gz HENJIKKNTRXTFW-UHFFFAOYSA-N -1 1 334.419 3.884 50 10 EHCAMM O=C1[N-]C(=S)S/C1=C/c1ccc(OCc2ccc(F)cc2)cc1 ZINC000000978905 209697114 /nfs/dbraw/zinc/69/71/14/209697114.db2.gz IKXPGAWCZJDQMZ-OQLLNIDSSA-N -1 1 345.420 3.894 50 10 EHCAMM O=C1[N-]C(=S)SC1=Cc1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000004054383 210109091 /nfs/dbraw/zinc/10/90/91/210109091.db2.gz RYCKJICZBAYPJV-XYOKQWHBSA-N -1 1 335.410 3.524 50 10 EHCAMM CC(C)CNc1c(O)c2c(c([O-])c1Cl)C(=O)c1ccccc1C2=O ZINC000015085929 563777571 /nfs/dbraw/zinc/77/75/71/563777571.db2.gz FBGBLJTUWHNMKT-UHFFFAOYSA-N -1 1 345.782 3.595 50 10 EHCAMM COC(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(C)cc3)c2=O)cc1 ZINC000005337384 564002744 /nfs/dbraw/zinc/00/27/44/564002744.db2.gz LKRDIMYBCHOIST-LDADJPATSA-N -1 1 349.390 3.500 50 10 EHCAMM O=c1[nH]c(-c2sc3ncccc3c2[O-])nc2cc(Cl)ccc12 ZINC000006550305 564091909 /nfs/dbraw/zinc/09/19/09/564091909.db2.gz TVPFGEDLXOHWBF-UHFFFAOYSA-N -1 1 329.768 3.559 50 10 EHCAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCC(C)C ZINC000001156962 563376314 /nfs/dbraw/zinc/37/63/14/563376314.db2.gz SYVBBRCJLBLCNW-RIYZIHGNSA-N -1 1 337.466 3.609 50 10 EHCAMM CCc1ccc(-n2c(C)cc(C=C3SC(=O)[N-]C3=O)c2C)cc1 ZINC000013810554 563724152 /nfs/dbraw/zinc/72/41/52/563724152.db2.gz OVQJQHKWRIDXAG-YBEGLDIGSA-N -1 1 326.421 3.980 50 10 EHCAMM CN(C)Cc1c([O-])ccc2c(=O)c(-c3ccc(Cl)cc3)coc21 ZINC000019787175 212066805 /nfs/dbraw/zinc/06/68/05/212066805.db2.gz LLOZTZGFSFSCOS-UHFFFAOYSA-N -1 1 329.783 3.881 50 10 biogenic EHCAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(O)c3ccccc23)c1 ZINC000000189828 563256012 /nfs/dbraw/zinc/25/60/12/563256012.db2.gz SEBVJYWOFMIHFC-UHFFFAOYSA-N -1 1 327.405 3.963 50 10 EHCAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCC(C)C ZINC000001029327 563369374 /nfs/dbraw/zinc/36/93/74/563369374.db2.gz MVXPTSXJQZNWLJ-NTEUORMPSA-N -1 1 337.466 3.609 50 10 EHCAMM CCOC(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000005650691 564007021 /nfs/dbraw/zinc/00/70/21/564007021.db2.gz VAKQMGPODKZNQB-QGOAFFKASA-N -1 1 349.390 3.582 50 10 EHCAMM CC(C)(C)c1ccc(/C=C2/C(=O)[N-]N(c3cccc(F)c3)C2=O)cc1 ZINC000017145936 563838497 /nfs/dbraw/zinc/83/84/97/563838497.db2.gz WNSQGWABWNKLCB-BOPFTXTBSA-N -1 1 338.382 3.585 50 10 EHCAMM Cc1cc(-c2ccc(C=C3SC(=S)[N-]C3=O)o2)ccc1[N+](=O)[O-] ZINC000005174144 563999956 /nfs/dbraw/zinc/99/99/56/563999956.db2.gz XOBPRFCFRIQVBN-QPEQYQDCSA-N -1 1 346.389 3.652 50 10 EHCAMM COc1ccc(-n2c(C)cc(C=C3SC(=S)[N-]C3=O)c2C)cc1 ZINC000012543627 564120050 /nfs/dbraw/zinc/12/00/50/564120050.db2.gz SCBCFUZZZPEIDZ-DHDCSXOGSA-N -1 1 344.461 3.592 50 10 EHCAMM COc1ccccc1-c1c(C)oc2c(ccc([O-])c2CN(C)C)c1=O ZINC000020412114 212127071 /nfs/dbraw/zinc/12/70/71/212127071.db2.gz CVCZPHJLADEJMU-UHFFFAOYSA-N -1 1 339.391 3.544 50 10 biogenic EHCAMM O=C1[N-]C(=S)S/C1=C/c1ccc(OCCc2ccccc2)cc1 ZINC000006927356 258052243 /nfs/dbraw/zinc/05/22/43/258052243.db2.gz VYNQJINPHORWHR-FOWTUZBSSA-N -1 1 341.457 3.797 50 10 EHCAMM CN(c1ccccc1)c1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000001147353 563376311 /nfs/dbraw/zinc/37/63/11/563376311.db2.gz WZUWFPOJMZGJTP-RVDMUPIBSA-N -1 1 326.446 3.943 50 10 EHCAMM O=C1[N-]C(=S)SC1=Cc1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000015912600 1027338009 /nfs/dbraw/zinc/33/80/09/1027338009.db2.gz RYCKJICZBAYPJV-WQLSENKSSA-N -1 1 335.410 3.524 50 10 EHCAMM CCOc1ccc(S(=O)(=O)[N-]c2ccc(O)cc2)c2ccccc12 ZINC000003141101 563474372 /nfs/dbraw/zinc/47/43/72/563474372.db2.gz RRMJEWGASCVKRE-UHFFFAOYSA-N -1 1 343.404 3.745 50 10 EHCAMM CC(=O)c1ccc(-c2ccc(C=C3SC(=S)[N-]C3=O)o2)cc1 ZINC000013843902 563726006 /nfs/dbraw/zinc/72/60/06/563726006.db2.gz BMDUKCMLAWNULI-ZSOIEALJSA-N -1 1 329.402 3.638 50 10 EHCAMM O=C1[N-]C(=S)S/C1=C\c1c(OC(F)F)ccc2ccccc21 ZINC000012623454 564018736 /nfs/dbraw/zinc/01/87/36/564018736.db2.gz WUEBGHAWARRBIN-GHXNOFRVSA-N -1 1 337.372 3.930 50 10 EHCAMM O=C1[N-]C(=S)S/C1=C/c1ccc(OCc2cccc(F)c2)cc1 ZINC000059266479 564160974 /nfs/dbraw/zinc/16/09/74/564160974.db2.gz RJMMPKUMSXDECB-OQLLNIDSSA-N -1 1 345.420 3.894 50 10 EHCAMM Cc1cccc(-n2ccnc2SCC(=O)c2ccc([O-])c(O)c2)c1 ZINC000026046382 563889801 /nfs/dbraw/zinc/88/98/01/563889801.db2.gz SVZJPBQXDODEPX-UHFFFAOYSA-N -1 1 340.404 3.567 50 10 EHCAMM Cc1sc2ncnc(SCC(=O)c3ccc([O-])c(O)c3)c2c1C ZINC000006113141 564074371 /nfs/dbraw/zinc/07/43/71/564074371.db2.gz WGEQXUJREWXBDU-UHFFFAOYSA-N -1 1 346.433 3.694 50 10 EHCAMM Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccc(O)c2ccccc12 ZINC000000081763 209406896 /nfs/dbraw/zinc/40/68/96/209406896.db2.gz HCSXMNBZMJNQDV-UHFFFAOYSA-N -1 1 331.368 3.794 50 10 EHCAMM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cccc2ncccc12 ZINC000016102411 563803586 /nfs/dbraw/zinc/80/35/86/563803586.db2.gz DCKSGMLWQWWXOE-LGMDPLHJSA-N -1 1 328.375 3.953 50 10 EHCAMM COc1ccccc1-n1c(C)cc(C=C2SC(=S)[N-]C2=O)c1C ZINC000004845201 210298258 /nfs/dbraw/zinc/29/82/58/210298258.db2.gz CGBDNYIADZTMKV-DHDCSXOGSA-N -1 1 344.461 3.592 50 10 EHCAMM Cc1ccc(NC(=O)c2[nH]c[nH+]c2[N-]N=C2C=CC([O-])=CC2=O)cc1 ZINC000006025267 564057678 /nfs/dbraw/zinc/05/76/78/564057678.db2.gz KYGWFLYLXUZESK-QURGRASLSA-N -1 1 337.339 3.797 50 10 EHCAMM Cc1ccc(NC(=O)c2[nH]cnc2NN=C2C=CC([O-])=CC2=O)cc1 ZINC000006025267 564057679 /nfs/dbraw/zinc/05/76/79/564057679.db2.gz KYGWFLYLXUZESK-QURGRASLSA-N -1 1 337.339 3.797 50 10 EHCAMM Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)n1C1CCCCC1 ZINC000001270509 563382067 /nfs/dbraw/zinc/38/20/67/563382067.db2.gz YBBPQSODVBZFET-XNTDXEJSSA-N -1 1 345.468 3.707 50 10 EHCAMM O=C1[N-]C(=S)C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S1 ZINC000001452085 564072861 /nfs/dbraw/zinc/07/28/61/564072861.db2.gz NYGLSIBLLIHMHR-KPKJPENVSA-N -1 1 332.362 3.980 50 10 EHCAMM O=C([O-])c1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1O ZINC000068267234 215295881 /nfs/dbraw/zinc/29/58/81/215295881.db2.gz RTEYSQSXRFVKTJ-UHFFFAOYSA-N -1 1 328.151 3.715 50 10 EHCAMM COc1ccc(-c2c(C)oc3c(ccc([O-])c3CN(C)C)c2=O)cc1 ZINC000020411616 212126597 /nfs/dbraw/zinc/12/65/97/212126597.db2.gz XMPBIJOGTMRQAF-UHFFFAOYSA-N -1 1 339.391 3.544 50 10 biogenic EHCAMM COc1ccccc1NCc1c([O-])ccc2c3c(c(=O)oc21)CCC3 ZINC000008744377 563639088 /nfs/dbraw/zinc/63/90/88/563639088.db2.gz RNBIVLWFDMIDOF-UHFFFAOYSA-N -1 1 337.375 3.608 50 10 EHCAMM CCOC(=O)c1c(C)n(Cc2ccccc2)c2c1cc([O-])c1nc[nH]c12 ZINC000001096504 564054423 /nfs/dbraw/zinc/05/44/23/564054423.db2.gz WNFIBBZQFMADCC-UHFFFAOYSA-N -1 1 349.390 3.757 50 10 EHCAMM Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1cccc(C)c1 ZINC000002308807 563429082 /nfs/dbraw/zinc/42/90/82/563429082.db2.gz BIILOYLDHQNEBF-OQLLNIDSSA-N -1 1 328.462 3.891 50 10 EHCAMM COc1ccccc1NCc1c([O-])ccc2c(C)c(C)c(=O)oc21 ZINC000008997508 211029128 /nfs/dbraw/zinc/02/91/28/211029128.db2.gz VJADHTQXZSGDJG-UHFFFAOYSA-N -1 1 325.364 3.736 50 10 EHCAMM CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c(CN(C)C)c1[O-] ZINC000004888408 210313256 /nfs/dbraw/zinc/31/32/56/210313256.db2.gz JYNXJALSRBHDNB-UHFFFAOYSA-N -1 1 344.436 3.555 50 10 EHCAMM O=C1[N-]C(=S)S/C1=C\c1ccc(OCc2ccccc2)cc1 ZINC000000973836 564053788 /nfs/dbraw/zinc/05/37/88/564053788.db2.gz LNPKMUHSBCXBNB-GDNBJRDFSA-N -1 1 327.430 3.754 50 10 EHCAMM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccccc1O ZINC000100989528 564017145 /nfs/dbraw/zinc/01/71/45/564017145.db2.gz KWMLBRZFQIPLSI-GXDHUFHOSA-N -1 1 327.771 3.764 50 10 EHCAMM COC(=O)c1ccc(NCc2c([O-])ccc(Cl)c2F)c(F)c1 ZINC000225641748 564048901 /nfs/dbraw/zinc/04/89/01/564048901.db2.gz QMFIYAKUKLIMNH-UHFFFAOYSA-N -1 1 327.714 3.723 50 10 EHCAMM CC1=NN(c2ccc(C)cc2C)C(=O)C1=CNc1ccc(C(=O)[O-])cc1 ZINC000034208897 564003974 /nfs/dbraw/zinc/00/39/74/564003974.db2.gz KPLLEWOZBFSHPM-GZTJUZNOSA-N -1 1 349.390 3.720 50 10 EHCAMM Cc1[nH]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1ccc(C(=O)[O-])cc1 ZINC000034208897 564003975 /nfs/dbraw/zinc/00/39/75/564003975.db2.gz KPLLEWOZBFSHPM-GZTJUZNOSA-N -1 1 349.390 3.720 50 10 EHCAMM O=c1c(C=Nc2ccccc2)c(C(F)(F)F)[n-]n1-c1ccccc1 ZINC000100329297 219096847 /nfs/dbraw/zinc/09/68/47/219096847.db2.gz VHNVXCQMNJXHGT-KAMYIIQDSA-N -1 1 331.297 3.948 50 10 EHCAMM Cc1ccc(-c2ccc(C=C3SC(=S)[N-]C3=O)o2)c([N+](=O)[O-])c1 ZINC000002772565 563450405 /nfs/dbraw/zinc/45/04/05/563450405.db2.gz ZNEALITWLZUITR-QPEQYQDCSA-N -1 1 346.389 3.652 50 10 EHCAMM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccccc1O ZINC000021966100 212266724 /nfs/dbraw/zinc/26/67/24/212266724.db2.gz WNMYDEHMYUFQPN-UVTDQMKNSA-N -1 1 327.771 3.764 50 10 EHCAMM CCc1ccc(S(=O)(=O)[N-]c2ccc(O)c3ccccc23)cc1 ZINC000000134799 563240027 /nfs/dbraw/zinc/24/00/27/563240027.db2.gz JJXIILZJBJAPRX-UHFFFAOYSA-N -1 1 327.405 3.909 50 10 EHCAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OCC ZINC000001190221 563378411 /nfs/dbraw/zinc/37/84/11/563378411.db2.gz FFLOMPUTWSSDAS-YRNVUSSQSA-N -1 1 343.857 3.626 50 10 EHCAMM O=C1[N-]C(=S)S/C1=C\c1ccc(OCc2cccc(F)c2)cc1 ZINC000009762159 211122562 /nfs/dbraw/zinc/12/25/62/211122562.db2.gz RJMMPKUMSXDECB-DHDCSXOGSA-N -1 1 345.420 3.894 50 10 EHCAMM COc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OC(C)C ZINC000001189101 563378374 /nfs/dbraw/zinc/37/83/74/563378374.db2.gz JYZUIZIAIPOIDF-IZZDOVSWSA-N -1 1 343.857 3.625 50 10 EHCAMM O=C1[N-]C(=S)C(=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1 ZINC000013584536 563930496 /nfs/dbraw/zinc/93/04/96/563930496.db2.gz OOTQXCAZHQMSHA-GHXNOFRVSA-N -1 1 332.362 3.980 50 10 EHCAMM CCCn1cc(C=C2C(=O)[N-]C(=S)N(CC)C2=O)c2ccccc21 ZINC000017250170 564011433 /nfs/dbraw/zinc/01/14/33/564011433.db2.gz KVVKEDNANDGFDB-GXDHUFHOSA-N -1 1 341.436 3.538 50 10 EHCAMM CN1c2c(ccc3ccccc23)OC1=CC=C1SC(=S)[N-]C1=O ZINC000104326270 564023831 /nfs/dbraw/zinc/02/38/31/564023831.db2.gz XGKFDMHGKJHVQU-MGDWIPCISA-N -1 1 340.429 3.542 50 10 EHCAMM Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1ccc(F)cc1 ZINC000001207560 563379163 /nfs/dbraw/zinc/37/91/63/563379163.db2.gz YQKJSYCUHHVUDH-RIYZIHGNSA-N -1 1 332.425 3.722 50 10 EHCAMM