smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(CN2CCN(Cc3ccccc3F)[C@H](CCO)C2)c([O-])c1 ZINC000039552301 205046545 /nfs/dbraw/zinc/04/65/45/205046545.db2.gz UPLKJQQIVSNXDX-GOSISDBHSA-N -1 3 374.456 2.609 50 10 FFCAHM COc1ccccc1[C@@H]1OC(c2ccc([O-])cc2OC(C)=O)=NN1C(C)=O ZINC000064567878 205301021 /nfs/dbraw/zinc/30/10/21/205301021.db2.gz ODJJYFUUOULQPI-IBGZPJMESA-N -1 3 370.361 2.565 50 10 FFCAHM Cc1oc2ccc([O-])c(CN3CCOCC3)c2c1C(=O)NC1CCCC1 ZINC000019794003 507201595 /nfs/dbraw/zinc/20/15/95/507201595.db2.gz JNICCNQEAQMESB-UHFFFAOYSA-N -1 3 358.438 2.951 50 10 FFCAHM Cc1[n-]n(-c2ccc3nnc(C)n3n2)c(=O)c1C=Nc1ccc(Cl)cc1 ZINC000036352971 205012295 /nfs/dbraw/zinc/01/22/95/205012295.db2.gz KSZGSZLCYDYIGS-NTEUORMPSA-N -1 3 367.800 2.805 50 10 FFCAHM COc1ccc(CN2CCN(Cc3ccccc3F)[C@@H](CCO)C2)c([O-])c1 ZINC000105904091 206011345 /nfs/dbraw/zinc/01/13/45/206011345.db2.gz UPLKJQQIVSNXDX-SFHVURJKSA-N -1 3 374.456 2.609 50 10 FFCAHM O=c1cc(CN2CCN(c3ccccc3)CC2)c2ccc([O-])c(O)c2o1 ZINC000054147573 132376268 /nfs/dbraw/zinc/37/62/68/132376268.db2.gz CELBURDFNXLJDX-UHFFFAOYSA-N -1 3 352.390 2.526 50 10 biogenic FFCAHM [O-]c1c([C@@H](c2cccs2)N2CCN(CCO)CC2)ccc2cccnc21 ZINC000020507289 206337474 /nfs/dbraw/zinc/33/74/74/206337474.db2.gz SAAMDLFHGJROHF-IBGZPJMESA-N -1 3 369.490 2.701 50 10 aggregator FFCAHM CCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1cc(Br)ccc1[O-] ZINC000000820846 506235375 /nfs/dbraw/zinc/23/53/75/506235375.db2.gz OBFYRQCECCGVGB-CYBMUJFWSA-N -1 3 369.215 2.688 50 10 FFCAHM CCOc1ccc(Br)cc1/C=C1\SC([N-]C(C)=O)=NC1=O ZINC000013896530 506958832 /nfs/dbraw/zinc/95/88/32/506958832.db2.gz KCXHVOKMUUZOER-GHXNOFRVSA-N -1 3 369.240 2.954 50 10 FFCAHM [O-]c1ccc(Br)cc1CN1CCN(Cc2ccccn2)CC1 ZINC000019362346 507167736 /nfs/dbraw/zinc/16/77/36/507167736.db2.gz CCTJVUQVVVHZMQ-UHFFFAOYSA-N -1 3 362.271 2.868 50 10 FFCAHM O=C(c1cccc(O)c1[O-])N1C[C@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2 ZINC000091964807 508028065 /nfs/dbraw/zinc/02/80/65/508028065.db2.gz XELBOUNTDNRBAX-DOTOQJQBSA-N -1 3 370.424 2.974 50 10 FFCAHM COc1ccccc1C(=O)[N-]N1C(=O)/C(=C/c2ccccn2)SC1=S ZINC000008644162 204337927 /nfs/dbraw/zinc/33/79/27/204337927.db2.gz GKRSUDATVBWXRJ-UVTDQMKNSA-N -1 3 371.443 2.636 50 10 FFCAHM COc1ccccc1/C=C1\SC(=S)N([N-]C(=O)c2ccncc2)C1=O ZINC000013803549 506957476 /nfs/dbraw/zinc/95/74/76/506957476.db2.gz ATYNLKPQXGQLRQ-UVTDQMKNSA-N -1 3 371.443 2.636 50 10 FFCAHM COc1ccc(Br)cc1/C=C1\SC([N-]C(C)=O)=NC1=O ZINC000006022460 204234574 /nfs/dbraw/zinc/23/45/74/204234574.db2.gz PSPIUECMSHTIAV-WDZFZDKYSA-N -1 3 355.213 2.564 50 10 FFCAHM Cc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)c(C)n1-c1ccncc1 ZINC000014009081 506960011 /nfs/dbraw/zinc/96/00/11/506960011.db2.gz DOBKCUFNORKXIA-RIYZIHGNSA-N -1 3 373.459 2.775 50 10 FFCAHM COc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccncc3)C2=O)cc1 ZINC000012420259 506862544 /nfs/dbraw/zinc/86/25/44/506862544.db2.gz DHQPCIWJIMCPJK-UVTDQMKNSA-N -1 3 371.443 2.636 50 10 FFCAHM O=C([N-]N1C(=O)/C(=C/c2ccccc2F)SC1=S)c1ccncc1 ZINC000016741215 507105495 /nfs/dbraw/zinc/10/54/95/507105495.db2.gz YSVZISFXTBKGQQ-LCYFTJDESA-N -1 3 359.407 2.767 50 10 FFCAHM CCOC(CC)=c1c(=O)n(-c2ccc([N+](=O)[O-])cc2)[n-]c1=CC(=O)OC ZINC000019894230 507204720 /nfs/dbraw/zinc/20/47/20/507204720.db2.gz SYDZQHZCTOPERW-JQIJEIRASA-N -1 3 361.354 2.561 50 10 FFCAHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S1 ZINC000005668718 207110587 /nfs/dbraw/zinc/11/05/87/207110587.db2.gz KUYGVYFIDZUETM-RIYZIHGNSA-N -1 3 357.347 2.961 50 10 FFCAHM COCCN1C(=O)/C(=C/c2cc(Cl)c([O-])c(OC)c2)SC1=S ZINC000002929605 506301554 /nfs/dbraw/zinc/30/15/54/506301554.db2.gz LBVQBZKEICVWEL-XFFZJAGNSA-N -1 3 359.856 2.902 50 10 FFCAHM Cc1oc2ccc([O-])c(CN3CCN(C)CC3)c2c1C(=O)NC1CCCC1 ZINC000019794018 507201134 /nfs/dbraw/zinc/20/11/34/507201134.db2.gz MONPZKWICLPCHM-UHFFFAOYSA-N -1 3 371.481 2.867 50 10 FFCAHM Cc1cc([N-]C(=O)[C@@H](C)OC(=O)c2sc3nc(C)cc(C)c3c2N)on1 ZINC000010723607 207305074 /nfs/dbraw/zinc/30/50/74/207305074.db2.gz YEFFYGMMCVXPAO-SNVBAGLBSA-N -1 3 374.422 2.976 50 10 FFCAHM CCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1cc(Br)ccc1[O-] ZINC000000820845 506235278 /nfs/dbraw/zinc/23/52/78/506235278.db2.gz OBFYRQCECCGVGB-ZDUSSCGKSA-N -1 3 369.215 2.688 50 10 FFCAHM CCOC(=O)C1CCN(C2=NC(=O)/C(=C/c3ccc([O-])cc3)S2)CC1 ZINC000001789480 506269012 /nfs/dbraw/zinc/26/90/12/506269012.db2.gz ZDWHCUWPXUYJEF-PTNGSMBKSA-N -1 3 360.435 2.638 50 10 FFCAHM COc1cccc(/C=C2\SC(=S)N([N-]C(=O)c3ccncc3)C2=O)c1 ZINC000013571395 506944771 /nfs/dbraw/zinc/94/47/71/506944771.db2.gz XETCJQBQFLVMQJ-UVTDQMKNSA-N -1 3 371.443 2.636 50 10 FFCAHM CN1CCN(c2ccc(C=C3SC(=S)[N-]C3=O)cc2[N+](=O)[O-])CC1 ZINC000019757192 507199793 /nfs/dbraw/zinc/19/97/93/507199793.db2.gz OEKVPFJSCGSVFF-UKTHLTGXSA-N -1 3 364.452 2.676 50 10 FFCAHM O=CN1CCN(Cc2cc(-c3nc4ccccc4s3)ccc2[O-])CC1 ZINC000020908273 507237695 /nfs/dbraw/zinc/23/76/95/507237695.db2.gz ONQCPACJRAGWAY-UHFFFAOYSA-N -1 3 353.447 2.943 50 10 FFCAHM O=C(NN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S)c1ccc([O-])cc1 ZINC000016755513 507105086 /nfs/dbraw/zinc/10/50/86/507105086.db2.gz XNHRLNIXUAANRG-ZROIWOOFSA-N -1 3 372.427 2.644 50 10 FFCAHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NC1CC1 ZINC000004999636 207071137 /nfs/dbraw/zinc/07/11/37/207071137.db2.gz FOABHTCSUTZRNX-YBEGLDIGSA-N -1 3 370.434 2.588 50 10 FFCAHM [O-]c1c(CN2CCOCC2)cc(-c2ccccc2)cc1CN1CCOCC1 ZINC000019313332 507165677 /nfs/dbraw/zinc/16/56/77/507165677.db2.gz CXVZYMDJSOEVSV-UHFFFAOYSA-N -1 3 368.477 2.724 50 10 FFCAHM O=C([N-]N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)c1cccnc1 ZINC000001107745 219370665 /nfs/dbraw/zinc/37/06/65/219370665.db2.gz RIWJJRANLSUCRL-JYRVWZFOSA-N -1 3 359.407 2.767 50 10 FFCAHM CN(Cc1nnc(SCc2ccncc2)n1C)Cc1ccccc1[O-] ZINC000055053761 506667651 /nfs/dbraw/zinc/66/76/51/506667651.db2.gz QPWPATHFOSLUHT-UHFFFAOYSA-N -1 3 355.467 2.840 50 10 FFCAHM COc1cc(/C=C2\SC(=S)N(C)C2=O)cc(Br)c1[O-] ZINC000001194744 506253894 /nfs/dbraw/zinc/25/38/94/506253894.db2.gz SUJMGDLBTPFCMK-UITAMQMPSA-N -1 3 360.254 2.994 50 10 FFCAHM CCOC(=O)[C@H]1CCCN(C2=NC(=O)/C(=C/c3ccc([O-])cc3)S2)C1 ZINC000001885806 506270903 /nfs/dbraw/zinc/27/09/03/506270903.db2.gz YPXFGONQVCSUHQ-OJNRTJSBSA-N -1 3 360.435 2.638 50 10 FFCAHM CC(=O)N1CCN(Cc2c([O-])ccc3cc(Br)ccc32)CC1 ZINC000023409204 211388806 /nfs/dbraw/zinc/38/88/06/211388806.db2.gz HCFBANBNACXBKJ-UHFFFAOYSA-N -1 3 363.255 2.972 50 10 FFCAHM Cn1cccc1CN1CCN(Cc2cc(Br)ccc2[O-])CC1 ZINC000019363462 211218795 /nfs/dbraw/zinc/21/87/95/211218795.db2.gz HZDBPRATIWYPGX-UHFFFAOYSA-N -1 3 364.287 2.811 50 10 FFCAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(NS(C)(=O)=O)c(Cl)c2)cc1 ZINC000012924168 211008749 /nfs/dbraw/zinc/00/87/49/211008749.db2.gz DEDNSCNVIUACBM-UHFFFAOYSA-N -1 3 374.871 2.821 50 10 FFCAHM CCOC(=O)C1CCN(C2=NC(=O)/C(=C/c3ccccc3[O-])S2)CC1 ZINC000004616952 506384807 /nfs/dbraw/zinc/38/48/07/506384807.db2.gz NSABMPBLNKIJAY-PTNGSMBKSA-N -1 3 360.435 2.638 50 10 FFCAHM O=C(c1cccc(O)c1[O-])N1CCC([C@H](O)CCc2ccccc2)CC1 ZINC000077524372 508327566 /nfs/dbraw/zinc/32/75/66/508327566.db2.gz CELAFUHSAYQDRU-GOSISDBHSA-N -1 3 355.434 2.944 50 10 FFCAHM COC(=O)c1cc2ccccc2c(CN(C)CC(=O)NC(C)(C)C)c1[O-] ZINC000013007945 211019414 /nfs/dbraw/zinc/01/94/14/211019414.db2.gz NRKANKZVNOMDRB-UHFFFAOYSA-N -1 3 358.438 2.679 50 10 FFCAHM COc1ccc(C2=NN[C@H](c3cc4c(c(OC)c3OC)OCO4)C2)c([O-])c1 ZINC000035324270 506379770 /nfs/dbraw/zinc/37/97/70/506379770.db2.gz PCMWKZWXMPQOTJ-AWEZNQCLSA-N -1 3 372.377 2.585 50 10 FFCAHM COc1ccc(CN2CCN(Cc3ccc(F)cc3)[C@@H](CCO)C2)c([O-])c1 ZINC000020451533 524032825 /nfs/dbraw/zinc/03/28/25/524032825.db2.gz KQPBCCWHBCNIHH-IBGZPJMESA-N -1 3 374.456 2.609 50 10 FFCAHM COc1ccccc1C(=O)[N-]N1C(=O)/C(=C\c2cccn2C)SC1=S ZINC000002414606 210396884 /nfs/dbraw/zinc/39/68/84/210396884.db2.gz BIQBDRQWRBNOSR-GXDHUFHOSA-N -1 3 373.459 2.580 50 10 FFCAHM O=C(NN1C(=O)/C(=C\c2cccc(O)c2)SC1=S)c1ccccc1[O-] ZINC000013786141 211059825 /nfs/dbraw/zinc/05/98/25/211059825.db2.gz VJKKOTKDLFOPEZ-NTEUORMPSA-N -1 3 372.427 2.644 50 10 FFCAHM COc1cccc(/C=C2\SC(=S)N([N-]C(=O)c3cccnc3)C2=O)c1 ZINC000013615138 211044101 /nfs/dbraw/zinc/04/41/01/211044101.db2.gz ZUYNAAKLOUOAFJ-ZROIWOOFSA-N -1 3 371.443 2.636 50 10 FFCAHM CCCNC(C)=c1c(=O)n(-c2nc3ccccc3s2)[n-]c1=CC(=O)OC ZINC000004999628 506413235 /nfs/dbraw/zinc/41/32/35/506413235.db2.gz WKHZPKLTHKHRQG-WJDWOHSUSA-N -1 3 372.450 2.836 50 10 FFCAHM COCCOC(=O)C1C(C)=NC(=S)N[C@@H]1c1c([O-])ccc2ccccc21 ZINC000005185896 506427319 /nfs/dbraw/zinc/42/73/19/506427319.db2.gz KPKUKNQCKRYHFT-KRWDZBQOSA-N -1 3 372.446 2.528 50 10 FFCAHM Cc1cc([N-]C(=O)[C@H](C)OC(=O)c2sc3nc(C)cc(C)c3c2N)on1 ZINC000010723606 506750916 /nfs/dbraw/zinc/75/09/16/506750916.db2.gz YEFFYGMMCVXPAO-JTQLQIEISA-N -1 3 374.422 2.976 50 10 FFCAHM COC(=O)Cc1c(C)c2cc(Cl)c([O-])c(CN3CCCC3)c2oc1=O ZINC000020649946 211291787 /nfs/dbraw/zinc/29/17/87/211291787.db2.gz NQNLDVHEFMAHRV-UHFFFAOYSA-N -1 3 365.813 2.772 50 10 FFCAHM O=C(NN1C(=O)/C(=C/c2cccs2)SC1=S)c1cccc([O-])c1 ZINC000002259506 210386927 /nfs/dbraw/zinc/38/69/27/210386927.db2.gz IJKUNYVFDGZQNL-WQLSENKSSA-N -1 3 362.457 3.000 50 10 FFCAHM COc1cc(Br)c([O-])c(/C=C2/SC(=S)N(C)C2=O)c1 ZINC000005201104 506428902 /nfs/dbraw/zinc/42/89/02/506428902.db2.gz YHFRJFLYCNKYMG-RUDMXATFSA-N -1 3 360.254 2.994 50 10 FFCAHM O=C([N-]N1C(=O)/C(=C/c2cccc(F)c2)SC1=S)c1cccnc1 ZINC000013533513 211037850 /nfs/dbraw/zinc/03/78/50/211037850.db2.gz LLJRZEYWNMGHKC-JYRVWZFOSA-N -1 3 359.407 2.767 50 10 FFCAHM COc1cccc(-c2nnc3n2N=C(c2ccc(O)c([O-])c2)CS3)c1 ZINC000003911146 506353313 /nfs/dbraw/zinc/35/33/13/506353313.db2.gz IINHIDBTZWTBBG-UHFFFAOYSA-N -1 3 354.391 2.723 50 10 FFCAHM O=c1ccc2ccc([O-])c(CN3CCN(c4ccc(F)cc4)CC3)c2o1 ZINC000020898245 507237034 /nfs/dbraw/zinc/23/70/34/507237034.db2.gz ZNIXPNQJLKVAQG-UHFFFAOYSA-N -1 3 354.381 2.960 50 10 FFCAHM O=C(NN1C(=O)/C(=C/c2cccs2)SC1=S)c1ccccc1[O-] ZINC000002260932 210386572 /nfs/dbraw/zinc/38/65/72/210386572.db2.gz AEHKRWVEEOJQDV-WQLSENKSSA-N -1 3 362.457 3.000 50 10 FFCAHM COc1ccc(CN2CCN(Cc3cccs3)[C@H](CCO)C2)c([O-])c1 ZINC000039490447 506449854 /nfs/dbraw/zinc/44/98/54/506449854.db2.gz MYQIISODMHBLBK-MRXNPFEDSA-N -1 3 362.495 2.531 50 10 FFCAHM COc1cccc([O-])c1CN1CCN(Cc2ccc(C)cc2)[C@@H](CCO)C1 ZINC000020600721 526213011 /nfs/dbraw/zinc/21/30/11/526213011.db2.gz RURXBKSNOOAZQD-IBGZPJMESA-N -1 3 370.493 2.778 50 10 FFCAHM O=C(NN1C(=O)/C(=C\c2ccccc2)SC1=S)c1ccccc1[O-] ZINC000001236348 219392689 /nfs/dbraw/zinc/39/26/89/219392689.db2.gz XCZNMNROVOIHOT-GXDHUFHOSA-N -1 3 356.428 2.938 50 10 FFCAHM COc1ccccc1-c1nnc2n1N=C(c1ccc(O)c([O-])c1)CS2 ZINC000013127502 220058687 /nfs/dbraw/zinc/05/86/87/220058687.db2.gz PKVPLCVGALGTGK-UHFFFAOYSA-N -1 3 354.391 2.723 50 10 FFCAHM Cc1cc(=O)oc2c1ccc([O-])c2CN1CCN(c2ccccn2)CC1 ZINC000079491738 132193488 /nfs/dbraw/zinc/19/34/88/132193488.db2.gz LSQXYMSQCKRKFQ-UHFFFAOYSA-N -1 3 351.406 2.524 50 10 biogenic FFCAHM COc1ccc(-c2nnc3n2N=C(c2ccc(O)c([O-])c2)CS3)cc1 ZINC000003911147 506354038 /nfs/dbraw/zinc/35/40/38/506354038.db2.gz BIXYDBOEQCALLU-UHFFFAOYSA-N -1 3 354.391 2.723 50 10 FFCAHM O=C(NN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S)c1ccccc1[O-] ZINC000001214940 219390246 /nfs/dbraw/zinc/39/02/46/219390246.db2.gz DWMYUQPBYRHCJQ-ZROIWOOFSA-N -1 3 372.427 2.644 50 10 FFCAHM Cc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccncc3)C2=O)cc1 ZINC000013532445 220072697 /nfs/dbraw/zinc/07/26/97/220072697.db2.gz AOHGFWVTYYWCQJ-UVTDQMKNSA-N -1 3 355.444 2.936 50 10 FFCAHM O=S(=O)([N-]c1c(F)c(F)c(F)c(F)c1F)c1cccc2nonc21 ZINC000017075018 220203513 /nfs/dbraw/zinc/20/35/13/220203513.db2.gz QKGYZAWOKIGWGJ-UHFFFAOYSA-N -1 3 365.239 2.719 50 10 FFCAHM COc1cccc([O-])c1CN1CCN(Cc2ccc(C)cc2)[C@H](CCO)C1 ZINC000104373410 222358435 /nfs/dbraw/zinc/35/84/35/222358435.db2.gz RURXBKSNOOAZQD-LJQANCHMSA-N -1 3 370.493 2.778 50 10 FFCAHM CCCOC(=O)c1cc([N-]S(=O)(=O)c2ccc(OC)cc2)ccc1O ZINC000002069765 506269785 /nfs/dbraw/zinc/26/97/85/506269785.db2.gz QRSQNGHRDKAAHX-UHFFFAOYSA-N -1 3 365.407 2.768 50 10 FFCAHM O=C([N-]N1C(=O)/C(=C\c2ccc(F)cc2)SC1=S)c1cccnc1 ZINC000033306079 506355016 /nfs/dbraw/zinc/35/50/16/506355016.db2.gz RIWJJRANLSUCRL-MDWZMJQESA-N -1 3 359.407 2.767 50 10 FFCAHM COc1ccc(N2CCN(c3nc(-c4ccccc4)cc(=O)[n-]3)CC2)cc1 ZINC000009355724 506693569 /nfs/dbraw/zinc/69/35/69/506693569.db2.gz BWNAOQVQNUQYCZ-UHFFFAOYSA-N -1 3 362.433 2.772 50 10 FFCAHM COc1ccc(N2CCN(Cc3c([O-])ccc4ccc(=O)oc43)CC2)cc1 ZINC000015833989 507063738 /nfs/dbraw/zinc/06/37/38/507063738.db2.gz GJYLDDOKNIFOPC-UHFFFAOYSA-N -1 3 366.417 2.829 50 10 FFCAHM O=C(c1cccc(O)c1[O-])N1CCC[C@]2(CCC(=O)N(C3CCCC3)C2)C1 ZINC000077505778 508325016 /nfs/dbraw/zinc/32/50/16/508325016.db2.gz NTZABBHOZAPZAH-NRFANRHFSA-N -1 3 372.465 2.885 50 10 FFCAHM COc1cccc(C2N3CC4(C(C)C)CN2CC(C(C)C)(C3)C4O)c1[O-] ZINC000019323526 220249526 /nfs/dbraw/zinc/24/95/26/220249526.db2.gz IBSMYEJUGQGING-UHFFFAOYSA-N -1 3 360.498 2.690 50 10 biogenic FFCAHM CCc1cc2c3ccccc3c(=O)oc2c(CN2CCN(C)CC2)c1[O-] ZINC000019790606 220295829 /nfs/dbraw/zinc/29/58/29/220295829.db2.gz NLJZFUFPTJYGMC-UHFFFAOYSA-N -1 3 352.434 2.962 50 10 FFCAHM COc1ccc([C@H](c2cc3c(cc2[O-])OCO3)N2CCOCC2)cc1OC ZINC000019909773 220304435 /nfs/dbraw/zinc/30/44/35/220304435.db2.gz POUGOEFZYGQTHG-HXUWFJFHSA-N -1 3 373.405 2.560 50 10 FFCAHM COc1cc([C@@H]2CC(c3ccccc3[O-])=NN2C=O)cc(OC)c1OC ZINC000066091606 221239854 /nfs/dbraw/zinc/23/98/54/221239854.db2.gz QEHZTAFEIWTPSP-HNNXBMFYSA-N -1 3 356.378 2.726 50 10 FFCAHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)S1 ZINC000005789475 506456303 /nfs/dbraw/zinc/45/63/03/506456303.db2.gz NVJKQGIQUXJJJW-RIYZIHGNSA-N -1 3 357.347 2.961 50 10 FFCAHM COc1ccc(N2CCN(c3nc(CCC(C)C)cc(=O)[n-]3)CC2)cc1 ZINC000022448950 507292488 /nfs/dbraw/zinc/29/24/88/507292488.db2.gz DSVIQNCEHIBNQV-UHFFFAOYSA-N -1 3 356.470 2.694 50 10 FFCAHM COc1cccc([O-])c1CN1CCN(Cc2ccc(F)cc2)[C@@H](CCO)C1 ZINC000020905482 526212523 /nfs/dbraw/zinc/21/25/23/526212523.db2.gz LEAYDETUDSDRSM-SFHVURJKSA-N -1 3 374.456 2.609 50 10 FFCAHM COc1cccc([C@@H](CNC(=O)c2c(F)ccc(O)c2[O-])N2CCCC2)c1 ZINC000225614987 509379651 /nfs/dbraw/zinc/37/96/51/509379651.db2.gz WMDGOQSWPVUIRV-MRXNPFEDSA-N -1 3 374.412 2.812 50 10 FFCAHM Cc1ccsc1/C=C1\SC(=S)N([N-]C(=O)c2ccncc2)C1=O ZINC000016790748 220193563 /nfs/dbraw/zinc/19/35/63/220193563.db2.gz FOCOSELBUPMXLP-WQLSENKSSA-N -1 3 361.473 2.998 50 10 FFCAHM CN(C)C(=O)CCc1ccc2c(c1)CN(Cc1cccc(F)c1[O-])CCO2 ZINC000581800163 999945440 /nfs/dbraw/zinc/94/54/40/999945440.db2.gz PLYAGVLFVOQBAT-UHFFFAOYSA-N -1 3 372.440 2.947 50 10 FFCAHM CCOc1c(Cl)cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc1OC ZINC000001161908 219384325 /nfs/dbraw/zinc/38/43/25/219384325.db2.gz QODIIGQMCMGLQW-GHXNOFRVSA-N -1 3 354.815 2.854 50 10 FFCAHM CCN1CCN(Cc2c([O-])ccc3oc(-c4ccco4)cc(=O)c32)CC1 ZINC000019794112 220296852 /nfs/dbraw/zinc/29/68/52/220296852.db2.gz JNUSLHVHGLDPJO-UHFFFAOYSA-N -1 3 354.406 2.896 50 10 FFCAHM O=C(c1cccc(O)c1[O-])N1CCC[C@@]2(CCC(=O)N(C3CCCC3)C2)C1 ZINC000077505779 508325022 /nfs/dbraw/zinc/32/50/22/508325022.db2.gz NTZABBHOZAPZAH-OAQYLSRUSA-N -1 3 372.465 2.885 50 10 FFCAHM [O-]c1c([C@H](c2cccs2)N2CCN(CCO)CC2)ccc2cccnc21 ZINC000020507287 220331625 /nfs/dbraw/zinc/33/16/25/220331625.db2.gz SAAMDLFHGJROHF-LJQANCHMSA-N -1 3 369.490 2.701 50 10 aggregator FFCAHM CCOc1ccc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc1Br ZINC000013940704 506957448 /nfs/dbraw/zinc/95/74/48/506957448.db2.gz SEYJIGAIYJNVLJ-GHXNOFRVSA-N -1 3 369.240 2.954 50 10 FFCAHM COc1ccccc1C(=O)[N-]N1C(=O)/C(=C/c2cccn2C)SC1=S ZINC000002414607 206153659 /nfs/dbraw/zinc/15/36/59/206153659.db2.gz BIQBDRQWRBNOSR-UVTDQMKNSA-N -1 3 373.459 2.580 50 10 FFCAHM Cc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc([O-])cc3)C2=O)o1 ZINC000016740138 507105157 /nfs/dbraw/zinc/10/51/57/507105157.db2.gz FGYGIGDQHGUOAQ-JYRVWZFOSA-N -1 3 360.416 2.840 50 10 FFCAHM O=C(CN1CCN(Cc2cc(Cl)c3ccccc3c2[O-])CC1)NC1CC1 ZINC000022787330 507309400 /nfs/dbraw/zinc/30/94/00/507309400.db2.gz GSPIDVDEBOHSRD-UHFFFAOYSA-N -1 3 373.884 2.595 50 10 FFCAHM COc1ccc(CN2CCN(Cc3ccc(F)cc3)[C@H](CCO)C2)c([O-])c1 ZINC000039379933 205044646 /nfs/dbraw/zinc/04/46/46/205044646.db2.gz KQPBCCWHBCNIHH-LJQANCHMSA-N -1 3 374.456 2.609 50 10 FFCAHM CCCC12CN3CC(CCC)(CN(C1)C3c1cccc(OC)c1[O-])C2O ZINC000019323510 206327265 /nfs/dbraw/zinc/32/72/65/206327265.db2.gz DRIOZZYJPLFHTM-UHFFFAOYSA-N -1 3 360.498 2.978 50 10 biogenic FFCAHM Cc1cc(N2CCCC2=O)ccc1S(=O)(=O)[N-]c1ccc2c(c1)OCO2 ZINC000001428380 204007375 /nfs/dbraw/zinc/00/73/75/204007375.db2.gz NEJPCXUTAMBQBJ-UHFFFAOYSA-N -1 3 374.418 2.651 50 10 FFCAHM [O-]c1ccccc1CN1CCc2nc[nH]c2[C@H]1c1cccn1-c1ncccn1 ZINC000067803890 205391992 /nfs/dbraw/zinc/39/19/92/205391992.db2.gz ZZELARHTJOGBPD-HXUWFJFHSA-N -1 3 372.432 2.844 50 10 FFCAHM [O-]c1c([C@H](c2ccccc2)N2CCN(CCO)CC2)ccc2cccnc21 ZINC000019791695 206325751 /nfs/dbraw/zinc/32/57/51/206325751.db2.gz PZPDIHSNPVGTMR-NRFANRHFSA-N -1 3 363.461 2.640 50 10 FFCAHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc(OC(=O)c3ccco3)cc2)S1 ZINC000211027962 509239982 /nfs/dbraw/zinc/23/99/82/509239982.db2.gz RWFDANYMTMYZFT-NTEUORMPSA-N -1 3 356.359 2.605 50 10 FFCAHM CCc1ccc([O-])c(C(=O)NCc2ccc(N3CCC(O)CC3)c(F)c2)c1 ZINC000083820613 571051353 /nfs/dbraw/zinc/05/13/53/571051353.db2.gz ZWEDIDJVIHJQIV-UHFFFAOYSA-N -1 3 372.440 2.985 50 10 FFCAHM COc1ccccc1C(=O)[N-]N1C(=O)/C(=C/c2ccncc2)SC1=S ZINC000008625528 204337071 /nfs/dbraw/zinc/33/70/71/204337071.db2.gz JPTIKSOVRVPFDW-UVTDQMKNSA-N -1 3 371.443 2.636 50 10 FFCAHM CCOC(C)=c1c(=O)n(-c2nc3ccccc3s2)[n-]c1=CC(=O)OC ZINC000012412126 506859726 /nfs/dbraw/zinc/85/97/26/506859726.db2.gz IJYMQNNYJOMRBU-GDNBJRDFSA-N -1 3 359.407 2.873 50 10 FFCAHM O=C(NN1C(=O)/C(=C\c2ccccc2)SC1=S)c1cccc([O-])c1 ZINC000001002929 206145239 /nfs/dbraw/zinc/14/52/39/206145239.db2.gz LFJKZYQFENLASC-NTEUORMPSA-N -1 3 356.428 2.938 50 10 FFCAHM O=c1cc(CN2CCN(c3ccc(F)cc3)CC2)c2ccc([O-])c(O)c2o1 ZINC000054147570 132376204 /nfs/dbraw/zinc/37/62/04/132376204.db2.gz HPUMYCJKUANHOF-UHFFFAOYSA-N -1 3 370.380 2.666 50 10 biogenic FFCAHM O=C([N-]N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)c1ccncc1 ZINC000001210316 506253566 /nfs/dbraw/zinc/25/35/66/506253566.db2.gz FLAADWAHAGTKBT-LCYFTJDESA-N -1 3 359.407 2.767 50 10 FFCAHM COc1ccc2ccc([O-])c(CN3Cc4ccccc4C[C@H]3C(N)=O)c2c1 ZINC000032724522 506284308 /nfs/dbraw/zinc/28/43/08/506284308.db2.gz PEAJOKAJZAOPPC-FQEVSTJZSA-N -1 3 362.429 2.966 50 10 FFCAHM CC1CCN(C2=NN3C(=NC(=O)/C(=C/c4ccc([O-])cc4)C3=N)S2)CC1 ZINC000005342211 204203225 /nfs/dbraw/zinc/20/32/25/204203225.db2.gz RHCSLMWPLLBUHJ-DVYIFPGJSA-N -1 3 369.450 2.701 50 10 FFCAHM COc1ccccc1[C@H]1OC(c2ccc([O-])cc2OC(C)=O)=NN1C(C)=O ZINC000064567879 205300858 /nfs/dbraw/zinc/30/08/58/205300858.db2.gz ODJJYFUUOULQPI-LJQANCHMSA-N -1 3 370.361 2.565 50 10 FFCAHM O=C(NN1C(=O)/C(=C/c2ccccc2)SC1=S)c1ccccc1[O-] ZINC000001236349 506256047 /nfs/dbraw/zinc/25/60/47/506256047.db2.gz XCZNMNROVOIHOT-UVTDQMKNSA-N -1 3 356.428 2.938 50 10 FFCAHM [O-]c1ccc(Br)cc1CN1CCN(Cc2cccnc2)CC1 ZINC000019339215 507168053 /nfs/dbraw/zinc/16/80/53/507168053.db2.gz NPSMFTUJUPRLPQ-UHFFFAOYSA-N -1 3 362.271 2.868 50 10 FFCAHM COCCOC(=O)C1C(C)=NC(=S)N[C@H]1c1c([O-])ccc2ccccc21 ZINC000005185893 206191336 /nfs/dbraw/zinc/19/13/36/206191336.db2.gz KPKUKNQCKRYHFT-QGZVFWFLSA-N -1 3 372.446 2.528 50 10 FFCAHM CCCCc1c(C)nc(N2CCN(c3ccc(OC)cc3)CC2)[n-]c1=O ZINC000007499208 506567874 /nfs/dbraw/zinc/56/78/74/506567874.db2.gz MOCACEVNFVJVDR-UHFFFAOYSA-N -1 3 356.470 2.756 50 10 FFCAHM COC(=O)c1cc2ccccc2c(CN2CCN(C(=O)C(C)C)CC2)c1[O-] ZINC000022135208 507280654 /nfs/dbraw/zinc/28/06/54/507280654.db2.gz MQKAVLWOQKVRMV-UHFFFAOYSA-N -1 3 370.449 2.632 50 10 FFCAHM COCc1ccc(C(=O)N(CC(=O)OC)Cc2cc(Cl)ccc2[O-])o1 ZINC000095993492 508200538 /nfs/dbraw/zinc/20/05/38/508200538.db2.gz SVQSFVAZNCIYAH-UHFFFAOYSA-N -1 3 367.785 2.600 50 10 FFCAHM CN(Cc1ccccc1Cl)C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000055106279 205206102 /nfs/dbraw/zinc/20/61/02/205206102.db2.gz JWSWJHHOQZZVJZ-UHFFFAOYSA-N -1 3 368.842 2.689 50 10 FFCAHM COc1c2c(cc3c1[C@@H](c1ccc(O)c(C(C)=O)c1[O-])N(C)CC3)OCO2 ZINC000020113717 206330213 /nfs/dbraw/zinc/33/02/13/206330213.db2.gz UZCMWPRPOSCPGR-QGZVFWFLSA-N -1 3 371.389 2.615 50 10 biogenic FFCAHM Cc1c(C)c(=O)oc2c1ccc([O-])c2CN1CCN(c2ccccn2)CC1 ZINC000079496980 132193182 /nfs/dbraw/zinc/19/31/82/132193182.db2.gz CWCNPDZWZYLCCZ-UHFFFAOYSA-N -1 3 365.433 2.833 50 10 FFCAHM CS(=O)(=O)[N-]c1ccc(C(=O)NCc2ccc(N3CCCC3)cc2)cc1 ZINC000013673965 506949184 /nfs/dbraw/zinc/94/91/84/506949184.db2.gz ZSUJHCFQJWPRHS-UHFFFAOYSA-N -1 3 373.478 2.588 50 10 FFCAHM COc1ccc([C@@H](c2cc3c(cc2[O-])OCO3)N2CCOCC2)cc1OC ZINC000019909776 507206286 /nfs/dbraw/zinc/20/62/86/507206286.db2.gz POUGOEFZYGQTHG-FQEVSTJZSA-N -1 3 373.405 2.560 50 10 FFCAHM COc1ccc(/C=C2/SC(=S)N([N-]C(=O)c3ccncc3)C2=O)cc1 ZINC000001090152 219368862 /nfs/dbraw/zinc/36/88/62/219368862.db2.gz DHQPCIWJIMCPJK-GXDHUFHOSA-N -1 3 371.443 2.636 50 10 FFCAHM CS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2cccc(Cl)c2)cc1 ZINC000012552238 207392012 /nfs/dbraw/zinc/39/20/12/207392012.db2.gz BHTOGDAFGYQSPK-UHFFFAOYSA-N -1 3 360.844 2.512 50 10 FFCAHM O=C([N-]N1C(=O)/C(=C\c2ccc(F)cc2)SC1=S)c1ccncc1 ZINC000033343876 208088985 /nfs/dbraw/zinc/08/89/85/208088985.db2.gz FLAADWAHAGTKBT-UKTHLTGXSA-N -1 3 359.407 2.767 50 10 FFCAHM COc1cccc(/C=C2/SC(=S)N([N-]C(=O)c3ccncc3)C2=O)c1 ZINC000001210162 506254805 /nfs/dbraw/zinc/25/48/05/506254805.db2.gz XETCJQBQFLVMQJ-GXDHUFHOSA-N -1 3 371.443 2.636 50 10 FFCAHM O=C([N-]N1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1ccncc1 ZINC000013122593 506928072 /nfs/dbraw/zinc/92/80/72/506928072.db2.gz LVHBCOYAXHVCRP-LFXCGDNUSA-N -1 3 357.416 2.777 50 10 FFCAHM Nc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccnc3)cc2)cc1 ZINC000071769705 507714077 /nfs/dbraw/zinc/71/40/77/507714077.db2.gz VYVLDWWHTAWXLD-UHFFFAOYSA-N -1 3 368.418 2.717 50 10 FFCAHM CCOC(=O)c1[n-]c2ccc(F)cc2c1/N=N/N1CCC(C(N)=O)CC1 ZINC000002301740 206909030 /nfs/dbraw/zinc/90/90/30/206909030.db2.gz ZHFKLYWIRJJUDV-QURGRASLSA-N -1 3 361.377 2.680 50 10 FFCAHM COC(=O)CCc1c(C)c2ccc([O-])c(CNCc3ccco3)c2oc1=O ZINC000008879296 506671254 /nfs/dbraw/zinc/67/12/54/506671254.db2.gz NUZATEBDILGDOS-UHFFFAOYSA-N -1 3 371.389 2.795 50 10 biogenic FFCAHM [O-]c1ccccc1CN1CCc2nc[nH]c2[C@@H]1c1cccn1-c1ncccn1 ZINC000067803889 507012382 /nfs/dbraw/zinc/01/23/82/507012382.db2.gz ZZELARHTJOGBPD-FQEVSTJZSA-N -1 3 372.432 2.844 50 10 FFCAHM CCN1CCN(Cc2c([O-])ccc(C(=O)Cc3ccccc3)c2O)CC1 ZINC000022854482 507315831 /nfs/dbraw/zinc/31/58/31/507315831.db2.gz LKZFDIOFNMMVIA-UHFFFAOYSA-N -1 3 354.450 2.661 50 10 FFCAHM Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000101113871 570816927 /nfs/dbraw/zinc/81/69/27/570816927.db2.gz YOFPDEFRAZRDMB-NTEUORMPSA-N -1 3 351.341 2.714 50 10 FFCAHM COc1ccc(CN2CCN(Cc3cccs3)[C@@H](CCO)C2)c([O-])c1 ZINC000023359977 507347728 /nfs/dbraw/zinc/34/77/28/507347728.db2.gz MYQIISODMHBLBK-INIZCTEOSA-N -1 3 362.495 2.531 50 10 FFCAHM O=C(Cc1ccc(NC(=O)c2cc([O-])cs2)cc1)N1CCSCC1 ZINC000101073119 570804809 /nfs/dbraw/zinc/80/48/09/570804809.db2.gz ZVEQZAAINHOTHR-UHFFFAOYSA-N -1 3 362.476 2.824 50 10 FFCAHM Cc1[n-]n(-c2ccc3nncn3n2)c(=O)c1C=Nc1ccc(F)c(Cl)c1 ZINC000101651473 209227553 /nfs/dbraw/zinc/22/75/53/209227553.db2.gz WHLNHPUQHYLIPF-YRNVUSSQSA-N -1 3 371.763 2.635 50 10 FFCAHM O=c1cc(CN2CCN(Cc3ccccc3)CC2)c2ccc([O-])c(O)c2o1 ZINC000019370419 507170387 /nfs/dbraw/zinc/17/03/87/507170387.db2.gz ZQONSSLYCOVARI-UHFFFAOYSA-N -1 3 366.417 2.522 50 10 biogenic FFCAHM Cc1ccc(C(=O)NCC(C)(C)N2CCc3ccccc3C2)c([O-])c1O ZINC000075107749 508083110 /nfs/dbraw/zinc/08/31/10/508083110.db2.gz SBHNRQXWVZUTSV-UHFFFAOYSA-N -1 3 354.450 2.973 50 10 FFCAHM Cc1ccc(/C=C2/SC(=S)N([N-]C(=O)c3ccncc3)C2=O)cc1 ZINC000001090148 219368754 /nfs/dbraw/zinc/36/87/54/219368754.db2.gz AOHGFWVTYYWCQJ-GXDHUFHOSA-N -1 3 355.444 2.936 50 10 FFCAHM [O-]c1ccc(Br)cc1CN1CCN(Cc2ccncc2)CC1 ZINC000019292785 507164763 /nfs/dbraw/zinc/16/47/63/507164763.db2.gz CTOOSNHALJCVTK-UHFFFAOYSA-N -1 3 362.271 2.868 50 10 FFCAHM COc1cc([C@H]2CC(c3ccccc3[O-])=NN2C=O)cc(OC)c1OC ZINC000066091607 506421656 /nfs/dbraw/zinc/42/16/56/506421656.db2.gz QEHZTAFEIWTPSP-OAHLLOKOSA-N -1 3 356.378 2.726 50 10 FFCAHM COc1c2c(cc3c1[C@H](c1ccc(O)c(C(C)=O)c1[O-])N(C)CC3)OCO2 ZINC000020113714 507212842 /nfs/dbraw/zinc/21/28/42/507212842.db2.gz UZCMWPRPOSCPGR-KRWDZBQOSA-N -1 3 371.389 2.615 50 10 biogenic FFCAHM COc1ccc(C2=NN[C@@H](c3cc4c(c(OC)c3OC)OCO4)C2)c([O-])c1 ZINC000035324273 506380464 /nfs/dbraw/zinc/38/04/64/506380464.db2.gz PCMWKZWXMPQOTJ-CQSZACIVSA-N -1 3 372.377 2.585 50 10 FFCAHM Cc1cc(C=C2C(=O)[N-]C(=S)NC2=O)c(C)n1-c1ccc(N(C)C)cc1 ZINC000008915110 506672507 /nfs/dbraw/zinc/67/25/07/506672507.db2.gz GAYNOXXTZKUGFM-UHFFFAOYSA-N -1 3 368.462 2.915 50 10 FFCAHM O=C(Nc1ccc([O-])c(CN2CCOCC2)c1)Nc1cccnc1Cl ZINC000072305879 507774449 /nfs/dbraw/zinc/77/44/49/507774449.db2.gz VONGMKNBPQTEQF-UHFFFAOYSA-N -1 3 362.817 2.917 50 10 FFCAHM COc1cc2c(c(OC)c1OC)C(=O)c1c(cc(C)c([O-])c1OC)C2=O ZINC000006070309 506466083 /nfs/dbraw/zinc/46/60/83/506466083.db2.gz ZMDXTRSTKHTSCE-UHFFFAOYSA-N -1 3 358.346 2.510 50 10 endogenous,in-man FFCAHM Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000016160806 220179595 /nfs/dbraw/zinc/17/95/95/220179595.db2.gz YOFPDEFRAZRDMB-ZROIWOOFSA-N -1 3 351.341 2.714 50 10 FFCAHM CCCN1C(=O)C(=Cc2cc(Br)c([O-])c(OC)c2)NC1=S ZINC000015255202 211125570 /nfs/dbraw/zinc/12/55/70/211125570.db2.gz YXNKROMIZDHDIM-POHAHGRESA-N -1 3 371.256 2.631 50 10 FFCAHM O=C([N-]N1C(=O)/C(=C/c2cccc(F)c2)SC1=S)c1ccncc1 ZINC000013532566 211038107 /nfs/dbraw/zinc/03/81/07/211038107.db2.gz KJYMKNHUIPBJCL-LCYFTJDESA-N -1 3 359.407 2.767 50 10 FFCAHM O=C([O-])[C@]12CN(Cc3ccccc3)C[C@H]1C[N@H+](Cc1cccc(F)c1[O-])C2 ZINC000065531018 221231331 /nfs/dbraw/zinc/23/13/31/221231331.db2.gz DEZPIQZIVWJJMH-UWJYYQICSA-N -1 3 370.424 2.550 50 10 FFCAHM O=C([O-])[C@]12CN(Cc3ccccc3)C[C@H]1C[N@@H+](Cc1cccc(F)c1[O-])C2 ZINC000065531018 221231334 /nfs/dbraw/zinc/23/13/34/221231334.db2.gz DEZPIQZIVWJJMH-UWJYYQICSA-N -1 3 370.424 2.550 50 10 FFCAHM O=C([O-])[C@@]12CN(Cc3cccc(F)c3[O-])C[C@@H]1C[N@H+](Cc1ccccc1)C2 ZINC000065531018 221231336 /nfs/dbraw/zinc/23/13/36/221231336.db2.gz DEZPIQZIVWJJMH-UWJYYQICSA-N -1 3 370.424 2.550 50 10 FFCAHM O=C([O-])[C@@]12CN(Cc3cccc(F)c3[O-])C[C@@H]1C[N@@H+](Cc1ccccc1)C2 ZINC000065531018 221231339 /nfs/dbraw/zinc/23/13/39/221231339.db2.gz DEZPIQZIVWJJMH-UWJYYQICSA-N -1 3 370.424 2.550 50 10 FFCAHM CCC(=O)[N-]C1=NC(=O)/C(=C\c2ccc(OC)c(OC(=O)CC)c2)S1 ZINC000005824617 506458014 /nfs/dbraw/zinc/45/80/14/506458014.db2.gz UYBDZZGTMLMPPH-UKTHLTGXSA-N -1 3 362.407 2.507 50 10 FFCAHM COc1cccc([C@H](c2cc3c(cc2[O-])OCO3)N2CCOCC2)c1OC ZINC000028617173 507731000 /nfs/dbraw/zinc/73/10/00/507731000.db2.gz PKUPFNJHQHKECO-LJQANCHMSA-N -1 3 373.405 2.560 50 10 FFCAHM COc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Br)c1[O-] ZINC000015011489 211113504 /nfs/dbraw/zinc/11/35/04/211113504.db2.gz SUJMGDLBTPFCMK-WEVVVXLNSA-N -1 3 360.254 2.994 50 10 FFCAHM CN1CCN(Cc2c([O-])ccc3c(-c4ccccc4)cc(=O)oc32)CC1 ZINC000019361343 210235920 /nfs/dbraw/zinc/23/59/20/210235920.db2.gz MYODLMXVGCTVEB-UHFFFAOYSA-N -1 3 350.418 2.913 50 10 biogenic FFCAHM Cc1ccc(/C=C2/SC(=S)N(NC(=O)c3cccc([O-])c3)C2=O)o1 ZINC000035623332 506388322 /nfs/dbraw/zinc/38/83/22/506388322.db2.gz CPKSIOBYDWMSSA-MDWZMJQESA-N -1 3 360.416 2.840 50 10 FFCAHM CN1CCN(Cc2c([O-])ccc3cc(-c4ccccc4)c(=O)oc32)CC1 ZINC000020605063 210237068 /nfs/dbraw/zinc/23/70/68/210237068.db2.gz UMLDYCBWHOWWOB-UHFFFAOYSA-N -1 3 350.418 2.913 50 10 aggregator FFCAHM CCOC(=O)N1CCN(Cc2cc(-c3cccc(OC)n3)ccc2[O-])CC1 ZINC000299792796 210033902 /nfs/dbraw/zinc/03/39/02/210033902.db2.gz GTNPDMWFGPCYRL-UHFFFAOYSA-N -1 3 371.437 2.737 50 10 FFCAHM COc1cccc(C2N3CC4(C)CN2CC(c2ccccc2)(C3)C4=O)c1[O-] ZINC000019323644 211215087 /nfs/dbraw/zinc/21/50/87/211215087.db2.gz ZLQIWLVELZFLAF-UHFFFAOYSA-N -1 3 364.445 2.558 50 10 biogenic FFCAHM COc1ccccc1C(=O)[N-]N1C(=O)/C(=C/c2cccnc2)SC1=S ZINC000001307584 210341089 /nfs/dbraw/zinc/34/10/89/210341089.db2.gz KPNKVLXSKOBQJH-ZROIWOOFSA-N -1 3 371.443 2.636 50 10 FFCAHM COc1ccc([O-])c(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)c1 ZINC000012608364 506884083 /nfs/dbraw/zinc/88/40/83/506884083.db2.gz RDGDBKPSKQEOCG-UHFFFAOYSA-N -1 3 356.422 2.510 50 10 FFCAHM CCOC(=O)[C@@H]1CCCN(C2=NC(=O)/C(=C/c3ccc([O-])cc3)S2)C1 ZINC000001885809 210373737 /nfs/dbraw/zinc/37/37/37/210373737.db2.gz YPXFGONQVCSUHQ-NWFCWYBLSA-N -1 3 360.435 2.638 50 10 FFCAHM COc1cccc(/C=C2/SC(=S)N([N-]C(=O)c3cccnc3)C2=O)c1 ZINC000001210371 210334870 /nfs/dbraw/zinc/33/48/70/210334870.db2.gz ZUYNAAKLOUOAFJ-NTEUORMPSA-N -1 3 371.443 2.636 50 10 FFCAHM O=C(c1cccc(O)c1[O-])N1CCC([C@@H](O)CCc2ccccc2)CC1 ZINC000077524369 508327560 /nfs/dbraw/zinc/32/75/60/508327560.db2.gz CELAFUHSAYQDRU-SFHVURJKSA-N -1 3 355.434 2.944 50 10 FFCAHM COc1ccccc1/C=C1\SC(=S)N([N-]C(=O)c2cccnc2)C1=O ZINC000013533183 220072792 /nfs/dbraw/zinc/07/27/92/220072792.db2.gz KKXAHVVETAVOKK-ZROIWOOFSA-N -1 3 371.443 2.636 50 10 FFCAHM COc1ccc(-c2c(C)oc3c(ccc([O-])c3CNCCO)c2=O)cc1 ZINC000057312263 221085699 /nfs/dbraw/zinc/08/56/99/221085699.db2.gz QJQVRBLCAHWUDD-UHFFFAOYSA-N -1 3 355.390 2.565 50 10 FFCAHM O=C(NN1C(=O)/C(=C/c2ccccc2)SC1=S)c1cccc([O-])c1 ZINC000001002930 506243542 /nfs/dbraw/zinc/24/35/42/506243542.db2.gz LFJKZYQFENLASC-ZROIWOOFSA-N -1 3 356.428 2.938 50 10 FFCAHM Cc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3cccnc3)C2=O)cc1 ZINC000013533338 220072331 /nfs/dbraw/zinc/07/23/31/220072331.db2.gz RATZDOHZWMHEGW-ZROIWOOFSA-N -1 3 355.444 2.936 50 10 FFCAHM O=C(NN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S)c1cccc([O-])c1 ZINC000001017748 219354248 /nfs/dbraw/zinc/35/42/48/219354248.db2.gz ZIXMZMOPNULOOQ-ZSOIEALJSA-N -1 3 372.427 2.644 50 10 FFCAHM O=C(NN1C(=O)/C(=C/c2cccc(O)c2)SC1=S)c1ccccc1[O-] ZINC000001216550 219390597 /nfs/dbraw/zinc/39/05/97/219390597.db2.gz VJKKOTKDLFOPEZ-ZROIWOOFSA-N -1 3 372.427 2.644 50 10 FFCAHM COc1ccc2ccc([O-])c(CN3Cc4ccccc4C[C@@H]3C(N)=O)c2c1 ZINC000032724520 506284069 /nfs/dbraw/zinc/28/40/69/506284069.db2.gz PEAJOKAJZAOPPC-HXUWFJFHSA-N -1 3 362.429 2.966 50 10 FFCAHM COc1cccc([C@@H](c2cc3c(cc2[O-])OCO3)N2CCOCC2)c1OC ZINC000028617175 507731412 /nfs/dbraw/zinc/73/14/12/507731412.db2.gz PKUPFNJHQHKECO-IBGZPJMESA-N -1 3 373.405 2.560 50 10 FFCAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S1 ZINC000018255097 220229590 /nfs/dbraw/zinc/22/95/90/220229590.db2.gz KUYGVYFIDZUETM-ZSOIEALJSA-N -1 3 357.347 2.961 50 10 FFCAHM [O-]c1c([C@@H](c2ccccc2)N2CCN(CCO)CC2)ccc2cccnc21 ZINC000019370759 220252230 /nfs/dbraw/zinc/25/22/30/220252230.db2.gz PZPDIHSNPVGTMR-OAQYLSRUSA-N -1 3 363.461 2.640 50 10 FFCAHM COc1cccc([O-])c1CN1CCN(Cc2ccc(F)cc2)[C@H](CCO)C1 ZINC000039406589 506450157 /nfs/dbraw/zinc/45/01/57/506450157.db2.gz LEAYDETUDSDRSM-GOSISDBHSA-N -1 3 374.456 2.609 50 10 FFCAHM COc1ccc2c(c1)[n-]cc(C(=O)N(C)Cc1ccc(N(C)C)cc1)c2=O ZINC000095351080 508174124 /nfs/dbraw/zinc/17/41/24/508174124.db2.gz CRZOFEZRTNTNBB-UHFFFAOYSA-N -1 3 365.433 2.875 50 10 FFCAHM COc1ccc(F)cc1S(=O)(=O)[N-]Cc1ccc(N2CCCC2)cc1 ZINC000065365096 221203457 /nfs/dbraw/zinc/20/34/57/221203457.db2.gz OFYBEQXLFAEWKT-UHFFFAOYSA-N -1 3 364.442 2.913 50 10 FFCAHM COc1cccc([C@H](CNC(=O)c2c(F)ccc(O)c2[O-])N2CCCC2)c1 ZINC000225614959 509379750 /nfs/dbraw/zinc/37/97/50/509379750.db2.gz WMDGOQSWPVUIRV-INIZCTEOSA-N -1 3 374.412 2.812 50 10 FFCAHM COc1ccc(N2CCN(Cc3cc(=O)oc4cc([O-])ccc34)CC2)cc1 ZINC000058451816 136131811 /nfs/dbraw/zinc/13/18/11/136131811.db2.gz VFTQYOVIWKMXMB-UHFFFAOYSA-N -1 3 366.417 2.829 50 10 FFCAHM COc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3cccnc3)C2=O)cc1 ZINC000012420257 506862322 /nfs/dbraw/zinc/86/23/22/506862322.db2.gz XEPYGRXYESJAGE-ZROIWOOFSA-N -1 3 371.443 2.636 50 10 FFCAHM CCOC(=O)N1CCN(Cc2c([O-])c(C(=O)OC)cc3ccccc32)CC1 ZINC000012878509 506912034 /nfs/dbraw/zinc/91/20/34/506912034.db2.gz ALYFUVBPCPVZBW-UHFFFAOYSA-N -1 3 372.421 2.606 50 10 FFCAHM COc1ccc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc1Br ZINC000004592218 506384644 /nfs/dbraw/zinc/38/46/44/506384644.db2.gz JLZJYKNUPZZZSL-WDZFZDKYSA-N -1 3 355.213 2.564 50 10 FFCAHM [O-]c1cc(O)ccc1C1=Nn2c(Cc3ccccc3F)nnc2SC1 ZINC000013120342 220059170 /nfs/dbraw/zinc/05/91/70/220059170.db2.gz CDOCJDBMNJCKLQ-UHFFFAOYSA-N -1 3 356.382 2.777 50 10 FFCAHM [O-]c1ccc(C2=Nn3c(Cc4ccccc4F)nnc3SC2)c(O)c1 ZINC000013120342 220059173 /nfs/dbraw/zinc/05/91/73/220059173.db2.gz CDOCJDBMNJCKLQ-UHFFFAOYSA-N -1 3 356.382 2.777 50 10 FFCAHM O=C(NN1C(=O)/C(=C/c2cccs2)SC1=S)c1ccc([O-])cc1 ZINC000001744801 506267848 /nfs/dbraw/zinc/26/78/48/506267848.db2.gz WFLZVRDEIRGMPX-WQLSENKSSA-N -1 3 362.457 3.000 50 10 FFCAHM Cc1[n-]n(-c2ccc3nnc(C)n3n2)c(=O)c1C=Nc1cccc(Cl)c1 ZINC000036358198 506402396 /nfs/dbraw/zinc/40/23/96/506402396.db2.gz XVZROVRXQUFJSJ-NTEUORMPSA-N -1 3 367.800 2.805 50 10 FFCAHM