smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1CC(=O)Nc2ccccc2N1S(=O)(=O)c1cccc2nonc21 ZINC000001034170 539337270 /nfs/dbraw/zinc/33/72/70/539337270.db2.gz CSDMHGPJVXBJIH-JTQLQIEISA-N 0 0 358.379 2.149 50 10 FECARN COc1cc(OC)c(/C=C2\NC(=S)N(C)C2=O)cc1Br ZINC000001179941 539340064 /nfs/dbraw/zinc/34/00/64/539340064.db2.gz NMLHZSDDENWYKO-UITAMQMPSA-N 0 0 357.229 2.154 50 10 FECARN O=C1c2ccccc2-c2onc3c2c1c(NCCO)cc3N1CCOCC1 ZINC000006737952 539435910 /nfs/dbraw/zinc/43/59/10/539435910.db2.gz FEDZXHRHXCBMSM-UHFFFAOYSA-N 0 0 365.389 2.280 50 10 FECARN COc1ccc(N2CCN(C(=O)COc3ccc4c(c3)OCO4)CC2)cc1 ZINC000007255933 539452914 /nfs/dbraw/zinc/45/29/14/539452914.db2.gz ACUYYJFENXMHSQ-UHFFFAOYSA-N 0 0 370.405 2.152 50 10 FECARN CN(Cc1ccc(N2CCOCC2)cc1)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O ZINC000009322221 539500473 /nfs/dbraw/zinc/50/04/73/539500473.db2.gz HYJXQSBVTSHATN-OALUTQOASA-N 0 0 371.481 2.088 50 10 FECARN CSc1nc(C)c(CCC(=O)NCc2ccc(N(C)C)cc2)c(=O)[nH]1 ZINC000012555721 539566118 /nfs/dbraw/zinc/56/61/18/539566118.db2.gz QZZAZQIXDWCBCG-UHFFFAOYSA-N 0 0 360.483 2.115 50 10 FECARN CCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1ccc(C(=O)OC)cc1 ZINC000013616142 539588442 /nfs/dbraw/zinc/58/84/42/539588442.db2.gz QUICTTLUOYQNEZ-VBKFSLOCSA-N 0 0 373.405 2.182 50 10 FECARN COc1ccc(OC)c([C@H]2CC(=O)NC(NC(=O)c3ccccc3)=N2)c1 ZINC000020530751 539675898 /nfs/dbraw/zinc/67/58/98/539675898.db2.gz FMBDRMIJDFEGRK-OAHLLOKOSA-N 0 0 353.378 2.051 50 10 FECARN CN1CCN(C2=NC(=O)C(=Cc3c[nH]nc3-c3ccccc3)S2)CC1 ZINC000020440246 539674805 /nfs/dbraw/zinc/67/48/05/539674805.db2.gz HRKSMLLVHANNDW-PTNGSMBKSA-N 0 0 353.451 2.294 50 10 FECARN Cc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)n1-c1cccc(O)c1 ZINC000002203434 204029038 /nfs/dbraw/zinc/02/90/38/204029038.db2.gz OMTHARPYAACYBO-UHFFFAOYSA-N 0 0 353.378 2.234 50 10 FECARN O=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)N1CCOCC1 ZINC000004263546 204129671 /nfs/dbraw/zinc/12/96/71/204129671.db2.gz SZMGNSIESQMZNZ-ACCUITESSA-N 0 0 366.464 2.120 50 10 FECARN COc1cc(C=C2SC(=S)NC2=O)ccc1CCN1CCOCC1 ZINC000006735803 204264365 /nfs/dbraw/zinc/26/43/65/204264365.db2.gz OJNJEHDXOKDDTN-RVDMUPIBSA-N 0 0 364.492 2.059 50 10 FECARN Cc1cc(C)c2c(=O)[nH]c(SCC(=O)c3ccc(O)c(O)c3)nc2n1 ZINC000008572927 204335434 /nfs/dbraw/zinc/33/54/34/204335434.db2.gz RDMYXZLESVAHOO-UHFFFAOYSA-N 0 0 357.391 2.321 50 10 FECARN CC(=O)Nc1ccc(N2C(=O)C/C(=C\c3ccc(O)c(O)c3)C2=O)cc1 ZINC000009481047 204369966 /nfs/dbraw/zinc/36/99/66/204369966.db2.gz BCZUDJHKDZAEIZ-MDWZMJQESA-N 0 0 352.346 2.403 50 10 FECARN O=C(NCc1ccc(N2CCNC(=O)C2)cc1)[C@@H]1C[C@H]1c1ccc(F)cc1 ZINC000042078355 136121127 /nfs/dbraw/zinc/12/11/27/136121127.db2.gz QASHKRODPJHFLA-RBUKOAKNSA-N 0 0 367.424 2.182 50 10 FECARN Cc1ccc(C(=O)NCc2ccc(N3CCC[C@H](C(N)=O)C3)cc2)c(O)c1 ZINC000055916063 136127406 /nfs/dbraw/zinc/12/74/06/136127406.db2.gz CWLYZRTVORHKNZ-INIZCTEOSA-N 0 0 367.449 2.332 50 10 FECARN COc1ccc(N2CCN(C(=O)CCc3nc(Cl)n[nH]3)[C@H](C)C2)cc1 ZINC000072475373 536680191 /nfs/dbraw/zinc/68/01/91/536680191.db2.gz XNXAQOVTXUFOCB-GFCCVEGCSA-N 0 0 363.849 2.137 50 10 FECARN COc1ccc(N2CCN(CCNC(=O)c3ccc(F)cc3)CC2)cc1 ZINC000056997181 536698418 /nfs/dbraw/zinc/69/84/18/536698418.db2.gz MWIUDQAXMPADKM-UHFFFAOYSA-N 0 0 357.429 2.386 50 10 FECARN COC(=O)CCN1C(=O)/C(=C\c2cc(OC)ccc2OC)SC1=S ZINC000001091717 539338373 /nfs/dbraw/zinc/33/83/73/539338373.db2.gz NXLCQCWLGLIXHW-UKTHLTGXSA-N 0 0 367.448 2.468 50 10 FECARN Cn1cc(/C=C2/c3cc(S(N)(=O)=O)ccc3NC2=O)c2ccccc21 ZINC000013538923 539587730 /nfs/dbraw/zinc/58/77/30/539587730.db2.gz MLKHXLFEYOOYEY-NVNXTCNLSA-N 0 0 353.403 2.318 50 10 in-vitro FECARN COc1ccc(-n2nnnc2CNC(=O)CCCc2ccccc2)cc1 ZINC000016955094 539637319 /nfs/dbraw/zinc/63/73/19/539637319.db2.gz UNSOVBOYYZUFSY-UHFFFAOYSA-N 0 0 351.410 2.310 50 10 FECARN CC1CCN(C(=O)CSc2nc(-c3ccco3)nc3cc(=O)[nH]n32)CC1 ZINC000021537322 539684239 /nfs/dbraw/zinc/68/42/39/539684239.db2.gz UQLHWQRYHYZSKR-UHFFFAOYSA-N 0 0 373.438 2.028 50 10 FECARN CN(C)c1ccc([C@@H]2NC(=O)NC3=C2C(=O)N(Cc2cccs2)C3)cc1 ZINC000035590293 539983321 /nfs/dbraw/zinc/98/33/21/539983321.db2.gz ILLKDQSOVHNGAI-KRWDZBQOSA-N 0 0 368.462 2.465 50 10 FECARN CCN1C(=O)C(=CNc2cc([N+](=O)[O-])ccc2C)C(=O)N(CC)C1=S ZINC000060860996 541122361 /nfs/dbraw/zinc/12/23/61/541122361.db2.gz KXIGMKHHKOTQHS-UHFFFAOYSA-N 0 0 362.411 2.195 50 10 FECARN COCCNC(=O)/C(=C\c1ccc(N(C)C)cc1)NC(=O)c1ccccc1 ZINC000004032086 204118473 /nfs/dbraw/zinc/11/84/73/204118473.db2.gz BCRIBTAEVVMBPZ-XDJHFCHBSA-N 0 0 367.449 2.286 50 10 FECARN COc1ccc(/C=C2/C(C)=NN(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1 ZINC000005200361 204197675 /nfs/dbraw/zinc/19/76/75/204197675.db2.gz XWBVPUALAREODW-BOPFTXTBSA-N 0 0 371.418 2.149 50 10 FECARN O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)SC(=S)N1CN1CCOCC1 ZINC000024716565 204822698 /nfs/dbraw/zinc/82/26/98/204822698.db2.gz QPZMEXFUHVAODJ-LCYFTJDESA-N 0 0 365.436 2.086 50 10 FECARN Cc1cc(C(=O)N[C@H](C)C(=O)N2CCOCC2)c(C)n1-c1ccccc1C ZINC000063249995 205293247 /nfs/dbraw/zinc/29/32/47/205293247.db2.gz IKXNIKXJCNCBKP-MRXNPFEDSA-N 0 0 369.465 2.380 50 10 FECARN COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1NC(C)=O ZINC000006800771 206205937 /nfs/dbraw/zinc/20/59/37/206205937.db2.gz PSISZANJWVQDOA-UHFFFAOYSA-N 0 0 364.379 2.183 50 10 FECARN CN1CCc2cc([C@@H](CNC(=O)C3CCCC3)N3CCOCC3)ccc21 ZINC000022733304 206394421 /nfs/dbraw/zinc/39/44/21/206394421.db2.gz FOBBMXOIBVBDAX-HXUWFJFHSA-N 0 0 357.498 2.359 50 10 FECARN Cn1cc(CC(=O)NCc2ccc(N3CCOCC3)cc2)c2cccnc21 ZINC000065156005 136135122 /nfs/dbraw/zinc/13/51/22/136135122.db2.gz ORZNQPCUIUOJEB-UHFFFAOYSA-N 0 0 364.449 2.269 50 10 FECARN Cc1cccc(CS(=O)(=O)NCc2ccc(N3CCOCC3)cc2)c1 ZINC000013670160 136152121 /nfs/dbraw/zinc/15/21/21/136152121.db2.gz KEGTZGJVKWHZOT-UHFFFAOYSA-N 0 0 360.479 2.451 50 10 FECARN CC1=NN(c2ccccc2C)C(=O)C1=CNc1ccc(S(N)(=O)=O)cc1 ZINC000095470897 542972720 /nfs/dbraw/zinc/97/27/20/542972720.db2.gz XCNYWHJJTFWULR-LFIBNONCSA-N 0 0 370.434 2.361 50 10 FECARN COc1ccc(-c2coc3c(ccc([O-])c3C[NH2+]CCO)c2=O)cc1OC ZINC000032501413 539942010 /nfs/dbraw/zinc/94/20/10/539942010.db2.gz FJJKCEUXNJNTRM-UHFFFAOYSA-N 0 0 371.389 2.265 50 10 FECARN CCCCOC(=O)c1ccc(NC(=O)C[C@@H]2SC(=S)NC2=O)cc1 ZINC000034926899 539978424 /nfs/dbraw/zinc/97/84/24/539978424.db2.gz IFGMHXUEEBMOLA-LBPRGKRZSA-N 0 0 366.464 2.489 50 10 FECARN COc1ccc(N2CCN(C(=O)c3cc(-c4ccncc4)n[nH]3)CC2)cc1 ZINC000035507905 539983428 /nfs/dbraw/zinc/98/34/28/539983428.db2.gz YAVHPLHCAREAFI-UHFFFAOYSA-N 0 0 363.421 2.443 50 10 FECARN COCCCN1C(=O)/C(=C\c2ccccc2[N+](=O)[O-])C(C(=O)OC)=C1C ZINC000002285349 204031476 /nfs/dbraw/zinc/03/14/76/204031476.db2.gz XFVDDZLJTFNYFU-KAMYIIQDSA-N 0 0 360.366 2.304 50 10 FECARN O=C1NC(=S)N(CCC2=CCCCC2)C(=O)C1=CNCc1cccnc1 ZINC000006423852 204248343 /nfs/dbraw/zinc/24/83/43/204248343.db2.gz GIPWOJMWKWMDPY-DTQAZKPQSA-N 0 0 370.478 2.189 50 10 FECARN NC(=O)c1cc(C2=NNC(=NCc3ccc(F)cc3)SC2)ccc1O ZINC000009836576 204383998 /nfs/dbraw/zinc/38/39/98/204383998.db2.gz NNYJRQIDPYPQHW-UHFFFAOYSA-N 0 0 358.398 2.227 50 10 FECARN COc1ccccc1/C=C1/SC(=S)N(CN2CCOCC2)C1=O ZINC000035176689 204987983 /nfs/dbraw/zinc/98/79/83/204987983.db2.gz XYKNIUKKIZXEKP-GXDHUFHOSA-N 0 0 350.465 2.186 50 10 FECARN NS(=O)(=O)c1ccc(NC2=NC(=O)C(=Cc3ccccc3)S2)cc1 ZINC000001093395 206145462 /nfs/dbraw/zinc/14/54/62/206145462.db2.gz DNOTZRLHOVNCJM-GXDHUFHOSA-N 0 0 359.432 2.416 50 10 FECARN O=C(CCc1ccccc1)N1CC[C@H](NC(=O)c2cccc(O)c2O)C1 ZINC000170600717 206270953 /nfs/dbraw/zinc/27/09/53/206270953.db2.gz GMUFPBYJYPCUHI-HNNXBMFYSA-N 0 0 354.406 2.061 50 10 FECARN CCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OC(F)F ZINC000012946323 206298365 /nfs/dbraw/zinc/29/83/65/206298365.db2.gz PPHCZSIAFURNBQ-UHFFFAOYSA-N 0 0 354.309 2.121 50 10 FECARN CN1CCc2cc([C@H](CNC(=O)c3ccccc3)N3CCOCC3)ccc21 ZINC000022733524 206393456 /nfs/dbraw/zinc/39/34/56/206393456.db2.gz PZVZZBNZSXWLMW-NRFANRHFSA-N 0 0 365.477 2.482 50 10 FECARN COc1ccc(N2CCN(C(=O)c3ccc(-n4cccn4)nc3)CC2)cc1 ZINC000042658272 136121282 /nfs/dbraw/zinc/12/12/82/136121282.db2.gz RCDWPXRXHAZUPL-UHFFFAOYSA-N 0 0 363.421 2.238 50 10 FECARN C[C@H]1C[C@H]1C(=O)NCCC(=O)NCc1ccc(N2CCSCC2)cc1 ZINC000054037597 136125084 /nfs/dbraw/zinc/12/50/84/136125084.db2.gz WFCRXAVXLHQHJG-WMLDXEAASA-N 0 0 361.511 2.018 50 10 FECARN COc1ccc(N2CCN(Cn3nnc(-c4ccccc4)n3)CC2)cc1 ZINC000058165249 136130618 /nfs/dbraw/zinc/13/06/18/136130618.db2.gz YEKSIIRUFGKAIZ-UHFFFAOYSA-N 0 0 350.426 2.128 50 10 FECARN C[C@@H]1CN(c2ccc(CNC(=O)N3CCO[C@@H](C)C3)cc2F)C[C@H](C)O1 ZINC000058298806 136131488 /nfs/dbraw/zinc/13/14/88/136131488.db2.gz KMLJZPTUICSXAE-SOUVJXGZSA-N 0 0 365.449 2.370 50 10 FECARN COc1ccc(N2CCN(C(=O)c3cc(-c4cccnc4)n[nH]3)CC2)cc1 ZINC000074629846 136150053 /nfs/dbraw/zinc/15/00/53/136150053.db2.gz LWHRWVJVOXAPDN-UHFFFAOYSA-N 0 0 363.421 2.443 50 10 FECARN O=C(Cc1c[nH]c2ncccc12)NCc1ccc(N2CCOCC2)cc1 ZINC000075495366 136150536 /nfs/dbraw/zinc/15/05/36/136150536.db2.gz NCDVCZSCBPMWAF-UHFFFAOYSA-N 0 0 350.422 2.258 50 10 FECARN CC1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc(Cl)cc1 ZINC000101474732 543027678 /nfs/dbraw/zinc/02/76/78/543027678.db2.gz IWYNAQVDYDYAGD-SJWLEHQBSA-N 0 0 353.831 2.041 50 10 FECARN COc1ccc(N2CCN(C(=O)CCCn3cncn3)CC2(C)C)cc1 ZINC000082127077 524407474 /nfs/dbraw/zinc/40/74/74/524407474.db2.gz OFYQYKQRLIUVFM-UHFFFAOYSA-N 0 0 357.458 2.194 50 10 FECARN COC(=O)c1cc(N2CCN(c3ccc(OC)cc3)C(C)(C)C2)ncn1 ZINC000077419787 536513051 /nfs/dbraw/zinc/51/30/51/536513051.db2.gz GTOWZDKVSRNZFD-UHFFFAOYSA-N 0 0 356.426 2.377 50 10 FECARN COc1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000000912592 536700834 /nfs/dbraw/zinc/70/08/34/536700834.db2.gz RKMSNHUQEFXSFK-UHFFFAOYSA-N 0 0 350.415 2.345 50 10 FECARN COc1ccc(N2CCN(c3nc4c(cc3C(N)=O)CCC4)[C@@H](C)C2)cc1 ZINC000095358689 536702116 /nfs/dbraw/zinc/70/21/16/536702116.db2.gz RNSBSTXZBZCCSX-AWEZNQCLSA-N 0 0 366.465 2.393 50 10 FECARN Cc1[nH]c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4)C3=O)cc2[nH+]1 ZINC000110585965 570879912 /nfs/dbraw/zinc/87/99/12/570879912.db2.gz NUBJTUYLTQIACK-GXDHUFHOSA-N 0 0 361.361 2.450 50 10 FECARN C[C@H]1Cc2cc(/C=C3\SC(N4CCC(C(N)=O)CC4)=NC3=O)ccc2O1 ZINC000027417286 539807440 /nfs/dbraw/zinc/80/74/40/539807440.db2.gz NOKPLNUWQYKIPV-OKHBPPCESA-N 0 0 371.462 2.178 50 10 FECARN O=C(NC1CCN(c2ccc(OC(F)(F)F)cc2)CC1)[C@H]1C[C@@H]1[N+](=O)[O-] ZINC000066323133 541302145 /nfs/dbraw/zinc/30/21/45/541302145.db2.gz RNEFAAMGFOLZLT-KBPBESRZSA-N 0 0 373.331 2.335 50 10 FECARN CCN(CC)c1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCCOC)cc1 ZINC000003902560 204114246 /nfs/dbraw/zinc/11/42/46/204114246.db2.gz BTVWTRDTYYVLSE-KRWDZBQOSA-N 0 0 361.442 2.350 50 10 FECARN Cc1cc(C(=O)O[C@@H](C(=O)NC(N)=O)C(C)C)c(C)n1-c1ccccc1 ZINC000003419809 204099458 /nfs/dbraw/zinc/09/94/58/204099458.db2.gz SZSPIKLFIHYGJR-MRXNPFEDSA-N 0 0 357.410 2.470 50 10 FECARN CN(C=C1C(=O)N(C)C(=O)N(C)C1=O)Cc1ccc(Cl)c(Cl)c1 ZINC000006935182 204282556 /nfs/dbraw/zinc/28/25/56/204282556.db2.gz XUOBQKPRJXQVPJ-UHFFFAOYSA-N 0 0 356.209 2.360 50 10 FECARN COc1ccc(N(CCC(N)=O)CC(=O)N[C@@H](C)c2ccc(F)cc2)cc1 ZINC000009117885 204355999 /nfs/dbraw/zinc/35/59/99/204355999.db2.gz SIEDFRSUIXUUSH-AWEZNQCLSA-N 0 0 373.428 2.394 50 10 FECARN CC[C@@H](C)N1C(=O)C(=CNc2cc(OC)ccc2OC)C(=O)NC1=S ZINC000009397389 204366959 /nfs/dbraw/zinc/36/69/59/204366959.db2.gz BKUIQXQNHLKIHX-WJEYQPDNSA-N 0 0 363.439 2.041 50 10 FECARN NC(=O)C1CCN(C2=NC(=O)/C(=C/C3=Cc4ccccc4OC3)S2)CC1 ZINC000001105792 206144537 /nfs/dbraw/zinc/14/45/37/206144537.db2.gz KMXSKDDTQLSIGS-YBEGLDIGSA-N 0 0 369.446 2.173 50 10 FECARN COc1ccccc1CNC(=O)Cc1c(C)c2ccc(O)c(O)c2oc1=O ZINC000004089893 206169706 /nfs/dbraw/zinc/16/97/06/206169706.db2.gz RBLIDZSOEXTXHZ-UHFFFAOYSA-N 0 0 369.373 2.380 50 10 biogenic FECARN CC(NCCCn1ccnc1)=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C ZINC000018276166 206325461 /nfs/dbraw/zinc/32/54/61/206325461.db2.gz DYHFVSHAAZMQOT-GHRIWEEISA-N 0 0 368.397 2.468 50 10 FECARN 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/nfs/dbraw/zinc/12/62/92/136126292.db2.gz SHSXMWGGUWDXIG-JTQLQIEISA-N 0 0 373.400 2.147 50 10 FECARN COc1ccc(OC)c([C@H]2CC(=O)NC(NC(=O)c3ccc(C)cc3)=N2)c1 ZINC000006868800 263348038 /nfs/dbraw/zinc/34/80/38/263348038.db2.gz KVTCCRNSIFPFKE-MRXNPFEDSA-N 0 0 367.405 2.359 50 10 FECARN O=C(NCc1ccc(N2CCOCC2)c(F)c1)N[C@@H](CO)c1ccccc1 ZINC000079969339 526682181 /nfs/dbraw/zinc/68/21/81/526682181.db2.gz VMVPSNTXBRDNCM-SFHVURJKSA-N 0 0 373.428 2.195 50 10 FECARN COc1cccc(/C=C2\SC(=S)N(CCN3CCOCC3)C2=O)c1 ZINC000012763368 539572523 /nfs/dbraw/zinc/57/25/23/539572523.db2.gz BLZGRFZDUKPSIA-QINSGFPZSA-N 0 0 364.492 2.229 50 10 FECARN COc1ccc(/C=C2\SC(=S)N(CN3CCOCC3)C2=O)cc1 ZINC000013398566 539586519 /nfs/dbraw/zinc/58/65/19/539586519.db2.gz ONCTWZBSVVJKTM-UVTDQMKNSA-N 0 0 350.465 2.186 50 10 FECARN COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1ccc(N2CCCC2)cc1C ZINC000015011261 539609019 /nfs/dbraw/zinc/60/90/19/539609019.db2.gz JCWOKPRHSBFYBG-WJDWOHSUSA-N 0 0 373.478 2.168 50 10 FECARN COc1ccc(N2CCN(c3c4c(nc5ncnn53)CCCC4)CC2)cc1 ZINC000015786718 539623478 /nfs/dbraw/zinc/62/34/78/539623478.db2.gz XGMZDRNZKFRKSB-UHFFFAOYSA-N 0 0 364.453 2.338 50 10 FECARN CN(C)c1ccc(CNC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 ZINC000015832756 539623950 /nfs/dbraw/zinc/62/39/50/539623950.db2.gz QSSNHXYJWULQBI-UHFFFAOYSA-N 0 0 357.366 2.362 50 10 FECARN CCOc1ccc([C@H]2CC(=O)NC(NC(=O)c3ccccc3)=N2)cc1OC ZINC000020925036 539678553 /nfs/dbraw/zinc/67/85/53/539678553.db2.gz MMRQBQNZLHKPKR-OAHLLOKOSA-N 0 0 367.405 2.441 50 10 FECARN COc1ccc(N2C[C@@H](C(=O)NCc3ccc(N(C)C)cc3)CC2=O)cc1 ZINC000030523555 539884562 /nfs/dbraw/zinc/88/45/62/539884562.db2.gz NGZWIOMCNDZTQY-INIZCTEOSA-N 0 0 367.449 2.431 50 10 FECARN O=C1NC(=S)N(Cc2ccccc2)C(=O)C1=CNCCc1ccccc1 ZINC000001790834 204019164 /nfs/dbraw/zinc/01/91/64/204019164.db2.gz BIDVUOCYCXPOBM-GHRIWEEISA-N 0 0 365.458 2.146 50 10 FECARN Cc1nn(-c2ccccc2)c(Cl)c1C=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000004660063 204152942 /nfs/dbraw/zinc/15/29/42/204152942.db2.gz BMBZJTYOGICOPL-UHFFFAOYSA-N 0 0 358.785 2.268 50 10 FECARN CCN1C(=O)C(=Cc2cc(Cl)cc(OC)c2O)C(=O)N(CC)C1=S ZINC000005576597 204216171 /nfs/dbraw/zinc/21/61/71/204216171.db2.gz IVZZZGLXUQBECB-UHFFFAOYSA-N 0 0 368.842 2.433 50 10 FECARN CC12CN3CC(c4ccccc4)(CN(C1)C3c1ccc(O)c(O)c1)[C@H]2O ZINC000035585738 204319969 /nfs/dbraw/zinc/31/99/69/204319969.db2.gz HSIUVDMDRCSOHB-SAOGTBAESA-N 0 0 352.434 2.046 50 10 FECARN COc1ccc(N2CCN(C(=O)c3c[nH]c(C)cc3=O)CC2(C)C)cc1 ZINC000077376646 132182913 /nfs/dbraw/zinc/18/29/13/132182913.db2.gz ZSPRDXSVMQAPTM-UHFFFAOYSA-N 0 0 355.438 2.433 50 10 FECARN Cc1cnc(C(=O)NCc2ccc(N3C[C@H](C)O[C@@H](C)C3)c(F)c2)cn1 ZINC000048365466 136123566 /nfs/dbraw/zinc/12/35/66/136123566.db2.gz LJIMLJVDXXKAID-KBPBESRZSA-N 0 0 358.417 2.468 50 10 FECARN COc1ccc(N2CCN(CCNC(=O)Cc3ccc(F)cc3)CC2)cc1 ZINC000056997183 536698231 /nfs/dbraw/zinc/69/82/31/536698231.db2.gz IOHHZGLBAJIPDX-UHFFFAOYSA-N 0 0 371.456 2.315 50 10 FECARN COc1ccc(N2CCN(c3ncc([N+](=O)[O-])c4nc[nH]c43)CC2)cc1 ZINC000005024643 536702361 /nfs/dbraw/zinc/70/23/61/536702361.db2.gz MMLBIQAQCFYPSB-UHFFFAOYSA-N 0 0 354.370 2.201 50 10 FECARN O=C(NN1C(=O)/C(=C/c2cccnc2)SC1=S)c1cccc(O)c1 ZINC000001254517 539339858 /nfs/dbraw/zinc/33/98/58/539339858.db2.gz ICODMLNAXZKNLC-QPEQYQDCSA-N 0 0 357.416 2.333 50 10 FECARN CN1C(=O)/C(=C\c2nc3ccccc3c(=O)n2CCCO)c2ccccc21 ZINC000004063385 539375596 /nfs/dbraw/zinc/37/55/96/539375596.db2.gz KOTYTERACLWGKP-SSZFMOIBSA-N 0 0 361.401 2.296 50 10 biogenic FECARN O=S(=O)(Cc1ccc(F)cc1)NCc1ccc(N2CCOCC2)cc1 ZINC000013612499 539588638 /nfs/dbraw/zinc/58/86/38/539588638.db2.gz UPXGGHXDURMXNG-UHFFFAOYSA-N 0 0 364.442 2.282 50 10 FECARN COc1ccc(N2CCN(C(=O)CNC(=O)c3ccc(C)cc3)CC2)cc1 ZINC000016652106 539635414 /nfs/dbraw/zinc/63/54/14/539635414.db2.gz WYUIKUKJEXSDOL-UHFFFAOYSA-N 0 0 367.449 2.082 50 10 FECARN Cc1cc2n(n1)CCCN2C(=O)CCC(=O)NCc1ccc(N(C)C)cc1 ZINC000021163248 539681416 /nfs/dbraw/zinc/68/14/16/539681416.db2.gz RZDIVSVTKFKUDG-UHFFFAOYSA-N 0 0 369.469 2.091 50 10 FECARN CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(O)cc3)c2C)C(=O)NC1=S ZINC000001133892 219376785 /nfs/dbraw/zinc/37/67/85/219376785.db2.gz HGUQTMJZCSVXKC-MHWRWJLKSA-N 0 0 369.446 2.446 50 10 FECARN COCCCN1C(=O)/C(=C\c2ccc(N(C)C)cc2)C(C(=O)OC)=C1C ZINC000002075896 204024728 /nfs/dbraw/zinc/02/47/28/204024728.db2.gz OPKBXBOGAMUUQD-LGMDPLHJSA-N 0 0 358.438 2.462 50 10 FECARN CC1=C(C(=O)OCCOC(C)C)[C@@H](c2ccc(N(C)C)cc2)NC(=O)N1 ZINC000004044801 204119358 /nfs/dbraw/zinc/11/93/58/204119358.db2.gz ADYFGVKDSDGQAR-QGZVFWFLSA-N 0 0 361.442 2.349 50 10 FECARN COC(=O)C1=C(C)NC(=O)/C1=C\c1cc2c(cc1Br)OCO2 ZINC000004699128 204157088 /nfs/dbraw/zinc/15/70/88/204157088.db2.gz CGQKYYCPAIUEQG-OQFOIZHKSA-N 0 0 366.167 2.138 50 10 FECARN O=C1NC(=S)N(CCc2ccccc2)C(=O)C1=CNCc1ccccc1 ZINC000005626361 204218216 /nfs/dbraw/zinc/21/82/16/204218216.db2.gz GINIGATWAXRCEJ-SAPNQHFASA-N 0 0 365.458 2.146 50 10 FECARN Cc1cc(C(=O)COC(=O)C2=NNC(=O)CC2)c(C)n1-c1ccc(C)cc1 ZINC000007141466 204290614 /nfs/dbraw/zinc/29/06/14/204290614.db2.gz NCZPFCVTQOQENI-UHFFFAOYSA-N 0 0 367.405 2.394 50 10 FECARN CCOC(=O)CNC(=O)NCc1cc(C)n(-c2ccccc2OC)c1C ZINC000009228898 204359310 /nfs/dbraw/zinc/35/93/10/204359310.db2.gz AXDCKMQGRUVMNY-UHFFFAOYSA-N 0 0 359.426 2.465 50 10 FECARN CN(C)c1ccc(CNC(=O)NC2CCN(C(=O)C3CC3)CC2)cc1F ZINC000058210854 205261853 /nfs/dbraw/zinc/26/18/53/205261853.db2.gz CZLKMGWLUXQONK-UHFFFAOYSA-N 0 0 362.449 2.092 50 10 FECARN COc1cccc(C(=O)N2CCN(Cc3cccc(OC)c3O)CC2)c1 ZINC000065410600 205348470 /nfs/dbraw/zinc/34/84/70/205348470.db2.gz ZVMYROXIWLZSER-UHFFFAOYSA-N 0 0 356.422 2.367 50 10 FECARN O=C(COC(=O)c1ccc(O)c(O)c1)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000005833448 206197718 /nfs/dbraw/zinc/19/77/18/206197718.db2.gz RXVDNFFSQPMEMD-UHFFFAOYSA-N 0 0 366.713 2.455 50 10 FECARN O=C([O-])[C@@H]1C[N@@H+](C2CCN(c3ccc4c(c3)OCO4)CC2)C[C@H]1C1CC1 ZINC000091620037 132202410 /nfs/dbraw/zinc/20/24/10/132202410.db2.gz PIBCOYLCCOCRBM-DLBZAZTESA-N 0 0 358.438 2.427 50 10 FECARN COc1ccc(N2CCN(C(=O)COC(=O)c3ccc(F)cc3)CC2)cc1 ZINC000003555405 132385420 /nfs/dbraw/zinc/38/54/20/132385420.db2.gz SMTQCSXYHGDKRO-UHFFFAOYSA-N 0 0 372.396 2.340 50 10 FECARN CC(=O)N(C(C)=O)N1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)SC1=S ZINC000096581547 542999226 /nfs/dbraw/zinc/99/92/26/542999226.db2.gz SYDOUBZNDWFWBM-KPKJPENVSA-N 0 0 365.392 2.106 50 10 FECARN N=C1/C(=C/c2ccco2)C(=O)N=C2SC(CC(=O)N3CCCCC3)=NN21 ZINC000101175669 543026398 /nfs/dbraw/zinc/02/63/98/543026398.db2.gz XGVOUFTXYVFBCG-LRMJRWEHSA-N 0 0 371.422 2.301 50 10 FECARN CC1=NN(c2ccc3nncn3n2)C(=O)C1=CNc1cc(F)c(F)c(F)c1 ZINC000101644412 543039009 /nfs/dbraw/zinc/03/90/09/543039009.db2.gz FTEGPQAIBHHTJU-UXBLZVDNSA-N 0 0 373.298 2.260 50 10 FECARN Cc1ccc(NC[C@H](O)[C@H](O)[C@H](O)CO)c(/N=N/c2ccccc2)c1C ZINC000005005333 263338001 /nfs/dbraw/zinc/33/80/01/263338001.db2.gz BVMBLTCSAVCYFW-OEENTXNTSA-N 0 0 359.426 2.206 50 10 FECARN O=C1NC(=S)NC(=O)C1=Cc1ccccc1OCc1ccccc1F ZINC000001063040 539337930 /nfs/dbraw/zinc/33/79/30/539337930.db2.gz WPSGUGQHEVYVNE-UHFFFAOYSA-N 0 0 356.378 2.319 50 10 FECARN CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc(S(N)(=O)=O)cc1 ZINC000013659472 539589218 /nfs/dbraw/zinc/58/92/18/539589218.db2.gz IUWZDABDTAUMTC-WJDWOHSUSA-N 0 0 356.407 2.053 50 10 FECARN CN(Cc1ccc(N2CCOCC2)cc1)CN1C(=O)CC2(CCCC2)C1=O ZINC000023642318 539717297 /nfs/dbraw/zinc/71/72/97/539717297.db2.gz BOKWSYRMBSSSHH-UHFFFAOYSA-N 0 0 371.481 2.232 50 10 FECARN COc1ccc2ccc(OC)c(C=C3C(=O)N(C)C(=S)N(C)C3=O)c2c1 ZINC000001185919 219386109 /nfs/dbraw/zinc/38/61/09/219386109.db2.gz NOMMHYUHLCPXAI-UHFFFAOYSA-N 0 0 370.430 2.456 50 10 FECARN Cc1cccn2cc(C(=O)NCc3ccc(N4CCOCC4)cc3)nc12 ZINC000065229855 541229977 /nfs/dbraw/zinc/22/99/77/541229977.db2.gz HPCPDWZVPKVMJM-UHFFFAOYSA-N 0 0 350.422 2.409 50 10 FECARN COC(=O)[C@H](C)N1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)SC1=S ZINC000001276921 203997220 /nfs/dbraw/zinc/99/72/20/203997220.db2.gz GEDDPWJDANKOLE-CLUBXZQOSA-N 0 0 352.393 2.358 50 10 FECARN Cc1cc(C(=O)COC(=O)Cn2cncn2)c(C)n1-c1ccc(F)cc1 ZINC000003303149 204089443 /nfs/dbraw/zinc/08/94/43/204089443.db2.gz GAJVQOYDNRTQFX-UHFFFAOYSA-N 0 0 356.357 2.251 50 10 FECARN CCN(CC)c1ccc(/C=C2/C(=O)N(C)C(=S)N2CC(=O)OC)cc1 ZINC000002829096 204061026 /nfs/dbraw/zinc/06/10/26/204061026.db2.gz SHNRTMBRSNTDHI-PTNGSMBKSA-N 0 0 361.467 2.106 50 10 FECARN Cc1c2ccc(O)c(O)c2oc(=O)c1CC(=O)NCCc1ccsc1 ZINC000006719814 204263064 /nfs/dbraw/zinc/26/30/64/204263064.db2.gz XBKTUINCJQJJPN-UHFFFAOYSA-N 0 0 359.403 2.476 50 10 FECARN CN(C)c1ccc(CNS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 ZINC000007908454 204310392 /nfs/dbraw/zinc/31/03/92/204310392.db2.gz AOBZMBRXTOROGB-UHFFFAOYSA-N 0 0 362.451 2.392 50 10 FECARN COC(=O)[C@@H](C)N1C(=O)/C(=C/c2cc(OC)ccc2OC)SC1=S ZINC000001276987 206147114 /nfs/dbraw/zinc/14/71/14/206147114.db2.gz HXPMDJWREVGHAM-PGEKAQRJSA-N 0 0 367.448 2.467 50 10 FECARN CC(C)n1[nH]c(=O)c2c1[nH]c1nc(=O)sc-1c2-c1ccc(O)c(O)c1 ZINC000085412752 542726371 /nfs/dbraw/zinc/72/63/71/542726371.db2.gz ZROAHQSMTHATSQ-UHFFFAOYSA-N 0 0 358.379 2.287 50 10 FECARN Nc1c(C(=O)Nc2cccc(N3CCOCC3)c2)cc(F)cc1[N+](=O)[O-] ZINC000070039010 136138143 /nfs/dbraw/zinc/13/81/43/136138143.db2.gz BCIOKWYXJVVINA-UHFFFAOYSA-N 0 0 360.345 2.405 50 10 FECARN COc1cccc(/C=C2/SC(=S)N(CCN3CCOCC3)C2=O)c1 ZINC000096935889 543000032 /nfs/dbraw/zinc/00/00/32/543000032.db2.gz BLZGRFZDUKPSIA-NTCAYCPXSA-N 0 0 364.492 2.229 50 10 FECARN Cc1nc[nH]c1CSCCNC(=O)c1cc(-c2ccc(O)cc2)n[nH]1 ZINC000091493728 525463532 /nfs/dbraw/zinc/46/35/32/525463532.db2.gz DOVHPANKYBPGQA-UHFFFAOYSA-N 0 0 357.439 2.477 50 10 FECARN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)N[C@@H]1CCCCNC1=O ZINC000045668813 570910586 /nfs/dbraw/zinc/91/05/86/570910586.db2.gz NYCWZYPXLAHNAI-GOSISDBHSA-N 0 0 358.486 2.487 50 10 FECARN COc1ccc(CCNC(=O)[C@@]23CC[C@@](C)(C(=O)C2=O)C3(C)C)cc1OC ZINC000002096472 539344609 /nfs/dbraw/zinc/34/46/09/539344609.db2.gz WKJZKNFGZORWFP-LEWJYISDSA-N 0 0 373.449 2.327 50 10 biogenic FECARN CCOC(=O)c1cnc(N2CCN(c3ccc(OC)cc3)CC2)nc1C 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CN(C)c1ccc(CN(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1 ZINC000020003859 220309121 /nfs/dbraw/zinc/30/91/21/220309121.db2.gz KVOQUSVBCFRCGB-UHFFFAOYSA-N 0 0 373.478 2.458 50 10 FECARN COc1ccc(OC)c([C@@H]2CC(=O)NC(NC(=O)c3ccccc3C)=N2)c1 ZINC000020925201 220345425 /nfs/dbraw/zinc/34/54/25/220345425.db2.gz VRBJGRQICYDXLG-INIZCTEOSA-N 0 0 367.405 2.359 50 10 FECARN O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)c1cnn2c1CCCC2 ZINC000128220976 132251006 /nfs/dbraw/zinc/25/10/06/132251006.db2.gz IUFCSDYBYOOVAH-UHFFFAOYSA-N 0 0 372.444 2.250 50 10 FECARN CC[NH+](CC)CCNC=C1C(=O)[N-]C(=O)N(c2ccc(C(C)C)cc2)C1=O ZINC000002355683 132383280 /nfs/dbraw/zinc/38/32/80/132383280.db2.gz SGCMLXOFEUBYSM-LGMDPLHJSA-N 0 0 372.469 2.208 50 10 FECARN COc1ccc(N2CCN(Cc3nc(C(=O)NCC(C)C)co3)CC2)cc1 ZINC000034684276 136117999 /nfs/dbraw/zinc/11/79/99/136117999.db2.gz YNARRFGRVYCSNF-UHFFFAOYSA-N 0 0 372.469 2.391 50 10 FECARN O=C1N=C(N2CCN(CCO)CC2)S/C1=C\c1cccc2ccccc12 ZINC000008569706 263355978 /nfs/dbraw/zinc/35/59/78/263355978.db2.gz 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FECARN Cc1ccc(COc2ccccc2C=C2C(=O)NC(=S)NC2=O)cc1 ZINC000004695844 539390149 /nfs/dbraw/zinc/39/01/49/539390149.db2.gz ZSYKWIKUUSYJEA-UHFFFAOYSA-N 0 0 352.415 2.488 50 10 FECARN Cc1c2ccc(O)c(O)c2oc(=O)c1CC(=O)NC1Cc2ccccc2C1 ZINC000009547611 539504124 /nfs/dbraw/zinc/50/41/24/539504124.db2.gz BNVPDWGNFNKHER-UHFFFAOYSA-N 0 0 365.385 2.339 50 10 FECARN COc1ccc(N2CCn3c(nc4ccccc43)C2)cc1NS(C)(=O)=O ZINC000019855505 539669981 /nfs/dbraw/zinc/66/99/81/539669981.db2.gz KDDIXEHUPDSPIN-UHFFFAOYSA-N 0 0 372.450 2.437 50 10 FECARN COc1ccc(N2CCN(C(=O)c3ccc(Cn4cccn4)o3)CC2)cc1 ZINC000027981407 539822420 /nfs/dbraw/zinc/82/24/20/539822420.db2.gz VPZFEIBVUJDRKY-UHFFFAOYSA-N 0 0 366.421 2.495 50 10 FECARN COC(=O)CN1C(=O)/C(=C/c2cc(OC)ccc2OC)SC1=S ZINC000001212655 219390161 /nfs/dbraw/zinc/39/01/61/219390161.db2.gz RDWUOKHXLKJEDM-GHXNOFRVSA-N 0 0 353.421 2.078 50 10 FECARN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)Cn1cc([N+](=O)[O-])cn1 ZINC000028497665 539833181 /nfs/dbraw/zinc/83/31/81/539833181.db2.gz 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132837857 /nfs/dbraw/zinc/83/78/57/132837857.db2.gz XIETWMBUAUOWKM-UHFFFAOYSA-N 0 0 357.410 2.070 50 10 FECARN C[C@H]1C[C@@H]1C(=O)NCCC(=O)NCc1ccc(N2CCSCC2)cc1 ZINC000054037594 136125067 /nfs/dbraw/zinc/12/50/67/136125067.db2.gz WFCRXAVXLHQHJG-YOEHRIQHSA-N 0 0 361.511 2.018 50 10 FECARN Cc1ccnc(N2CCC[C@@H](C(=O)NCc3ccc(N(C)C)cc3)C2)n1 ZINC000065001315 136134400 /nfs/dbraw/zinc/13/44/00/136134400.db2.gz DFXZKUQTURTCJR-QGZVFWFLSA-N 0 0 353.470 2.384 50 10 FECARN Cc1cc(C(=O)N2CCOC[C@@H]2c2ncon2)c(C)n1-c1ccccn1 ZINC000095981303 542985466 /nfs/dbraw/zinc/98/54/66/542985466.db2.gz KJWSNOLHVUGVKV-OAHLLOKOSA-N 0 0 353.382 2.086 50 10 FECARN CCOC(=O)C(/N=N/c1ccc(Cl)cc1)(NC(C)=O)C(=O)OCC ZINC000100025437 222232554 /nfs/dbraw/zinc/23/25/54/222232554.db2.gz HWHIJSLYDHHBBM-VHEBQXMUSA-N 0 0 355.778 2.382 50 10 FECARN COc1ccc(N2CCN(C(=O)CCc3nc(Cl)n[nH]3)[C@@H](C)C2)cc1 ZINC000072475374 536680254 /nfs/dbraw/zinc/68/02/54/536680254.db2.gz XNXAQOVTXUFOCB-LBPRGKRZSA-N 0 0 363.849 2.137 50 10 FECARN O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)c1cn2c(n1)CCCC2 ZINC000252484419 549667733 /nfs/dbraw/zinc/66/77/33/549667733.db2.gz FVTKJWUXYOEFST-UHFFFAOYSA-N 0 0 372.444 2.250 50 10 FECARN