smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1CCN(C2=NC(=O)/C(=C/c3ccc(O)c(OC)c3)S2)CC1 ZINC000019720177 202017022 /nfs/dbraw/zinc/01/70/22/202017022.db2.gz PVLSWAPMYYWMEV-PTNGSMBKSA-N 0 0 347.440 2.009 50 10 EECARN COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCC(C)C ZINC000003000234 201553794 /nfs/dbraw/zinc/55/37/94/201553794.db2.gz DSKJCNKXYHVJCE-UHFFFAOYSA-N 0 0 346.383 2.164 50 10 EECARN COc1ccc2c(c1)N(C)/C(=C1/SC(=S)N(N)C1=O)S2 ZINC000100508948 277969759 /nfs/dbraw/zinc/96/97/59/277969759.db2.gz GFPURBZEYWWBQH-LUAWRHEFSA-N 0 0 325.440 2.140 50 10 EECARN C[C@H]1CCc2cc(F)ccc2N1C=C1C(=O)N(C)C(=S)N(C)C1=O ZINC000098086679 279769443 /nfs/dbraw/zinc/76/94/43/279769443.db2.gz YXQIRSPGPWWQFI-JTQLQIEISA-N 0 0 347.415 2.066 50 10 EECARN CCOC(=O)c1c2c(sc1NC(=O)CCC(=O)OC)CCC2 ZINC000004157073 462629657 /nfs/dbraw/zinc/62/96/57/462629657.db2.gz JTYFFGSPDNJWSV-UHFFFAOYSA-N 0 0 325.386 2.305 50 10 EECARN CCCCN1C(=O)C(=Cc2nc3ccccc3[nH]2)C(=O)NC1=S ZINC000006783090 462704831 /nfs/dbraw/zinc/70/48/31/462704831.db2.gz HEYWPQQOXFQVQF-KTKRTIGZSA-N 0 0 328.397 2.401 50 10 EECARN CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCCOC ZINC000100163485 463372393 /nfs/dbraw/zinc/37/23/93/463372393.db2.gz BDGBWZSYVHDKRQ-SDNWHVSQSA-N 0 0 332.360 2.217 50 10 EECARN O=C1/C(=C\[C@@H]2CC=CCC2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 ZINC000206234485 490699029 /nfs/dbraw/zinc/69/90/29/490699029.db2.gz VBZDNIQQRWGYJF-RJEBGXRKSA-N 0 0 343.495 2.274 50 10 EECARN CN(C)c1ccc(C=C2SC(NC[C@@H]3CCCO3)=NC2=O)cc1 ZINC000020806805 202054707 /nfs/dbraw/zinc/05/47/07/202054707.db2.gz JNWIOQAROPDDNK-QTNMRXCUSA-N 0 0 331.441 2.492 50 10 EECARN COc1cccc(N=Nc2c(=O)[n-]n3c2[nH]c2c(c3=O)CCC2)c1 ZINC000103674893 204084979 /nfs/dbraw/zinc/08/49/79/204084979.db2.gz PKKFIZBKRBCPLB-VHEBQXMUSA-N 0 0 325.328 2.229 50 10 EECARN O=C1/C(=C\c2ccccc2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 ZINC000000973170 304619217 /nfs/dbraw/zinc/61/92/17/304619217.db2.gz DFAPKTUAYLACDN-OYGDSYQHSA-N 0 0 339.463 2.075 50 10 EECARN COc1ccc(O)c([C@H]2NC(=S)N=C(C)C2C(=O)OC(C)C)c1 ZINC000000373433 462557137 /nfs/dbraw/zinc/55/71/37/462557137.db2.gz GEASHTWHQMUMIT-CQSZACIVSA-N 0 0 336.413 2.145 50 10 EECARN CCOC(=O)CN1C(=O)S/C(=C/c2ccc(N(C)C)cc2)C1=O ZINC000004819010 462638502 /nfs/dbraw/zinc/63/85/02/462638502.db2.gz PTDVALOQJMISHZ-UKTHLTGXSA-N 0 0 334.397 2.352 50 10 EECARN CC[C@H](C)N1C(=O)C(=CN[C@H](C)c2ccccc2)C(=O)NC1=S ZINC000005817752 462669946 /nfs/dbraw/zinc/66/99/46/462669946.db2.gz KTLGVBLLQAZAKD-BKATZTBISA-N 0 0 331.441 2.263 50 10 EECARN COc1cc(C=C2SC(=S)NC2=O)c([N+](=O)[O-])cc1OC ZINC000014230745 462920695 /nfs/dbraw/zinc/92/06/95/462920695.db2.gz PDHLPWGLBDIAAP-WMZJFQQLSA-N 0 0 326.355 2.101 50 10 EECARN CN(C)c1ccc(CNC(=O)CN2c3ccccc3CCC2=O)cc1 ZINC000009407007 577045825 /nfs/dbraw/zinc/04/58/25/577045825.db2.gz VEXQAUGHUSNUPR-UHFFFAOYSA-N 0 0 337.423 2.348 50 10 EECARN CCn1c(-c2ccccc2)cnc1SCC(=O)N1CCNC1=O ZINC000012531944 201852035 /nfs/dbraw/zinc/85/20/35/201852035.db2.gz JJZHXJGAKBKGHU-UHFFFAOYSA-N 0 0 330.413 2.214 50 10 EECARN O=C(NC1=N[C@H](c2ccccc2F)CC(=O)N1)c1cccc(F)c1 ZINC000015679128 201960799 /nfs/dbraw/zinc/96/07/99/201960799.db2.gz LHUJYUALUUQLST-AWEZNQCLSA-N 0 0 329.306 2.312 50 10 EECARN COc1ccc(N2CCN(C(=O)c3cc(C)[nH]c(=O)c3)[C@@H](C)C2)cc1 ZINC000217204627 241241585 /nfs/dbraw/zinc/24/15/85/241241585.db2.gz UZJYSEGWYQUJED-AWEZNQCLSA-N 0 0 341.411 2.043 50 10 EECARN O=C1/C(=C\c2ccccc2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 ZINC000002066007 280247477 /nfs/dbraw/zinc/24/74/77/280247477.db2.gz DFAPKTUAYLACDN-SERMCNLOSA-N 0 0 339.463 2.075 50 10 EECARN COC(=O)C=C1NN(c2ccc(F)cc2)C([O-])=C1C(C)=[NH+]C1CC1 ZINC000004999635 462643206 /nfs/dbraw/zinc/64/32/06/462643206.db2.gz XOTUQZFSUMJZQT-YBEGLDIGSA-N 0 0 331.347 2.117 50 10 EECARN COC(=O)c1c(C)sc([C@H](O)C(=O)c2ccc(OC)cc2)c1O ZINC000006667794 462696199 /nfs/dbraw/zinc/69/61/99/462696199.db2.gz BBPDYGYGENVVPR-CQSZACIVSA-N 0 0 336.365 2.474 50 10 EECARN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1ccc(=O)[nH]n1 ZINC000024207547 463080738 /nfs/dbraw/zinc/08/07/38/463080738.db2.gz DIAXSGZSHRSRRI-UHFFFAOYSA-N 0 0 326.400 2.445 50 10 EECARN O=C1CN(c2ccc(CNc3ccc([N+](=O)[O-])cc3F)cc2)CCN1 ZINC000032923720 202242781 /nfs/dbraw/zinc/24/27/81/202242781.db2.gz GGXIROASZPUQGO-UHFFFAOYSA-N 0 0 344.346 2.282 50 10 EECARN CC(C)n1ncc2c1[nH]c1nc(=O)n(C)c-1c2-c1ccc(O)c(O)c1 ZINC000085412528 278147563 /nfs/dbraw/zinc/14/75/63/278147563.db2.gz JEWXJNKOOYSRAC-UHFFFAOYSA-N 0 0 339.355 2.270 50 10 EECARN COCCN1C(=O)/C(=C\c2ccc(OC)cc2)C(C(=O)OC)=C1C ZINC000002305312 462591883 /nfs/dbraw/zinc/59/18/83/462591883.db2.gz CJKRJHJICJFWRO-PTNGSMBKSA-N 0 0 331.368 2.014 50 10 EECARN O=C1N=C(N2CCOCC2)S/C1=C\C=C\c1ccc([N+](=O)[O-])cc1 ZINC000008843424 462796494 /nfs/dbraw/zinc/79/64/94/462796494.db2.gz NIMLOOAJTILLAO-TVZYSNLZSA-N 0 0 345.380 2.454 50 10 EECARN CCOc1ccc(/C=C2\SC(N3CCN(C)CC3)=NC2=O)cc1 ZINC000013714371 462901440 /nfs/dbraw/zinc/90/14/40/462901440.db2.gz VDPNDGMZLJPSTP-QINSGFPZSA-N 0 0 331.441 2.303 50 10 EECARN CCCCO[C@@]1(O)C(=O)c2ccccc2C(=O)[C@@]1(O)OCCCC ZINC000013788315 462903986 /nfs/dbraw/zinc/90/39/86/462903986.db2.gz ZOVAOEAUQVSROT-HDICACEKSA-N 0 0 336.384 2.076 50 10 EECARN COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)C1C(C)=O ZINC000100124583 463372074 /nfs/dbraw/zinc/37/20/74/463372074.db2.gz OFLZLCRJSQJABV-JYRVWZFOSA-N 0 0 331.353 2.394 50 10 EECARN CC1=NN(c2ccccc2)C(=O)C1=CNN=c1[nH]ncc2ccccc21 ZINC000102915192 463392319 /nfs/dbraw/zinc/39/23/19/463392319.db2.gz YALAISJDIXLSTN-SFQUDFHCSA-N 0 0 344.378 2.275 50 10 EECARN COc1cc(/C=C2\CC(=O)N(Cc3ccccc3)C2=O)cc(O)c1O ZINC000070666523 202336916 /nfs/dbraw/zinc/33/69/16/202336916.db2.gz CKLSIXOSXKZFIB-VGOFMYFVSA-N 0 0 339.347 2.449 50 10 biogenic EECARN COc1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 ZINC000000472156 462566045 /nfs/dbraw/zinc/56/60/45/462566045.db2.gz XEYPZTXTFIEEAG-UHFFFAOYSA-N 0 0 346.452 2.347 50 10 aggregator EECARN COc1ccc(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)cn1 ZINC000016237020 462972858 /nfs/dbraw/zinc/97/28/58/462972858.db2.gz DATXCLUWKJWBEY-UHFFFAOYSA-N 0 0 341.411 2.199 50 10 EECARN O=c1cc(CO)oc([C@@H](Nc2ccccn2)c2ccccc2O)c1O ZINC000019867590 202023300 /nfs/dbraw/zinc/02/33/00/202023300.db2.gz VRSOJGCGXSWZNM-INIZCTEOSA-N 0 0 340.335 2.140 50 10 EECARN CC1(C)OC(=O)C(=Cc2ccc(I)o2)C(=O)O1 ZINC000000055722 462540488 /nfs/dbraw/zinc/54/04/88/462540488.db2.gz COVGXCJCQUSUJH-UHFFFAOYSA-N 0 0 348.092 2.104 50 10 EECARN CCOC(C)=C1C(=O)N(c2ccc(OC)cc2)N=C1CC(=O)OC ZINC000010493873 462819445 /nfs/dbraw/zinc/81/94/45/462819445.db2.gz DREBXBZSDLRMNK-WJDWOHSUSA-N 0 0 332.356 2.271 50 10 EECARN C[C@@H]1CCCN(c2ccc(CNC(=O)Cn3ccccc3=O)cc2)C1 ZINC000097679935 463360830 /nfs/dbraw/zinc/36/08/30/463360830.db2.gz CMJJDCFBHFAOAV-MRXNPFEDSA-N 0 0 339.439 2.401 50 10 EECARN CCNC(=O)c1cccnc1N1CCN(c2ccc(OC)cc2)CC1 ZINC000032550922 793127330 /nfs/dbraw/zinc/12/73/30/793127330.db2.gz DEGDBMTVTGGBNF-UHFFFAOYSA-N 0 0 340.427 2.167 50 10 EECARN Cc1cc(C(=O)N2CCOC[C@H](CO)C2)c(C)n1-c1ccccc1 ZINC000077426430 203388371 /nfs/dbraw/zinc/38/83/71/203388371.db2.gz TUYXEGXCPFEUQR-INIZCTEOSA-N 0 0 328.412 2.175 50 10 EECARN COc1cccc(/C=C2/SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)c1O ZINC000004812586 205720493 /nfs/dbraw/zinc/72/04/93/205720493.db2.gz IYDVHYBSQWPNII-UDDXXMGHSA-N 0 0 348.424 2.480 50 10 EECARN COc1cccc(O)c1CN1CCN(c2ncc(Cl)cn2)CC1 ZINC000065376227 274148384 /nfs/dbraw/zinc/14/83/84/274148384.db2.gz RROAKAGZFJQIMX-UHFFFAOYSA-N 0 0 334.807 2.166 50 10 EECARN CN1C(=O)C(=Cc2ccc(F)c(Br)c2)C(=O)N(C)C1=O ZINC000005059102 277006019 /nfs/dbraw/zinc/00/60/19/277006019.db2.gz HDRIYOFPUDXUIZ-UHFFFAOYSA-N 0 0 341.136 2.022 50 10 EECARN CN1C(=O)C(=Cc2ccccc2Br)C(=O)N(C)C1=S ZINC000003771652 277006250 /nfs/dbraw/zinc/00/62/50/277006250.db2.gz HVPBOBVCXPNGKN-UHFFFAOYSA-N 0 0 339.214 2.048 50 10 EECARN Cc1nc(CN2CCN(Cc3cc4c(cc3O)OCO4)CC2)cs1 ZINC000030002889 463284999 /nfs/dbraw/zinc/28/49/99/463284999.db2.gz OGVOXYPEFJZCIS-UHFFFAOYSA-N 0 0 347.440 2.204 50 10 EECARN CCOc1ccccc1[C@H]1CC(=O)NC(NC(=O)c2ccccc2)=N1 ZINC000020924793 202057946 /nfs/dbraw/zinc/05/79/46/202057946.db2.gz LMXDUYHQDWMDSO-OAHLLOKOSA-N 0 0 337.379 2.432 50 10 EECARN O=C1N=C(N2CCOCC2)SC1=Cc1c[nH]nc1-c1ccccc1 ZINC000002690851 201540675 /nfs/dbraw/zinc/54/06/75/201540675.db2.gz IJTIWTINIOYKPX-GXDHUFHOSA-N 0 0 340.408 2.379 50 10 EECARN Cc1ccc(C)n1-c1ccc(C(=O)OCC(=O)N2CCCC2=O)cc1 ZINC000004541473 201606254 /nfs/dbraw/zinc/60/62/54/201606254.db2.gz IQZFGPGBRYAOCE-UHFFFAOYSA-N 0 0 340.379 2.400 50 10 EECARN CC(=O)N1[C@H](C(=O)NC2CCCC2)CS[C@@H]1c1ccccc1O ZINC000004699308 278075346 /nfs/dbraw/zinc/07/53/46/278075346.db2.gz VFNIRURYDWTBMY-WMLDXEAASA-N 0 0 334.441 2.414 50 10 EECARN COc1ccc(N2CCN(C(=O)c3n[nH]c4c3CCCC4)CC2)cc1 ZINC000008741019 462795055 /nfs/dbraw/zinc/79/50/55/462795055.db2.gz MRVHEYFMIHCLIU-UHFFFAOYSA-N 0 0 340.427 2.260 50 10 EECARN CN1C(=O)/C(=C/c2ccc(-c3cccc(F)c3)o2)C(=O)NC1=S ZINC000004723863 210258967 /nfs/dbraw/zinc/25/89/67/210258967.db2.gz ICLURKDTEGVYQY-XYOKQWHBSA-N 0 0 330.340 2.342 50 10 EECARN Cc1cc(C(=O)OCC(=O)N2CCOCC2)c(C)n1-c1ccccc1 ZINC000003322880 210006540 /nfs/dbraw/zinc/00/65/40/210006540.db2.gz BUOFNPNJCHFXEC-UHFFFAOYSA-N 0 0 342.395 2.110 50 10 EECARN Cc1cc(C)n2c(nnc2SCC(=O)c2ccc(O)c(O)c2)n1 ZINC000023584948 212384098 /nfs/dbraw/zinc/38/40/98/212384098.db2.gz LCKBFTWNUHWZOQ-UHFFFAOYSA-N 0 0 330.369 2.127 50 10 EECARN CC[C@H](C)Oc1ccc(C=C2C(=O)NC(=S)N(C)C2=O)cc1OC ZINC000000573031 462571247 /nfs/dbraw/zinc/57/12/47/462571247.db2.gz DSNHFSNJHQLOQO-MJWAUXSNSA-N 0 0 348.424 2.129 50 10 EECARN COc1cc(/C=C2\CC(=O)N(c3ccccc3)C2=O)cc(O)c1O ZINC000061722076 462596894 /nfs/dbraw/zinc/59/68/94/462596894.db2.gz KAAZZOZAPZOXSR-KPKJPENVSA-N 0 0 325.320 2.453 50 10 EECARN Cc1ccc(C)n1-c1ccc(C(=O)N2CCC[C@@H](C(N)=O)C2)cc1 ZINC000008231771 462774062 /nfs/dbraw/zinc/77/40/62/462774062.db2.gz CFFBZHQYIVQDHS-MRXNPFEDSA-N 0 0 325.412 2.432 50 10 EECARN COc1cccc(/C=C2\SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)c1O ZINC000013942835 462906125 /nfs/dbraw/zinc/90/61/25/462906125.db2.gz IYDVHYBSQWPNII-ZCJISOJFSA-N 0 0 348.424 2.480 50 10 EECARN COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(N(C)C)cc2)C1=O ZINC000004457142 210193543 /nfs/dbraw/zinc/19/35/43/210193543.db2.gz GVFFHOHUGGYMHG-QQMDNXKGSA-N 0 0 334.397 2.350 50 10 EECARN CC(=CC(C)=C1SC(=S)NC1=O)C1SC(=S)NC1=O ZINC000003900140 210088242 /nfs/dbraw/zinc/08/82/42/210088242.db2.gz WCTMKYSKFWOZEY-YDFGWWAZSA-N 0 0 330.481 2.220 50 10 EECARN COc1ccc(N2CCN(C(=O)Cn3nccc3C)CC2(C)C)cc1 ZINC000091603312 218030748 /nfs/dbraw/zinc/03/07/48/218030748.db2.gz ZPHDVVPVYHGZJZ-UHFFFAOYSA-N 0 0 342.443 2.328 50 10 EECARN C[C@H](NC=C1C(=O)N(C)C(=O)N(C)C1=O)C12CC3CC(CC(C3)C1)C2 ZINC000020790006 289940978 /nfs/dbraw/zinc/94/09/78/289940978.db2.gz PDHFEUHROFJSSL-NZWMYCLXSA-N 0 0 345.443 2.115 50 10 EECARN CCC12CN3CC(CC)(CN(C1)C3c1cccc(OC)c1O)C2O ZINC000019320195 463015514 /nfs/dbraw/zinc/01/55/14/463015514.db2.gz IVSNBUZPJWVRIY-UHFFFAOYSA-N 0 0 332.444 2.198 50 10 biogenic EECARN COC(=O)c1ccc(/C=C2\C(=N)N(CC(C)C)C(=O)N(C)C2=O)cc1 ZINC000012640764 1205832725 /nfs/dbraw/zinc/83/27/25/1205832725.db2.gz ZBQRSYQACIADDK-DIQJHTJGSA-N 0 0 343.383 2.384 50 10 EECARN CC(=O)N1[C@@H](C(=O)N2CCCCC2)CS[C@H]1c1ccccc1O ZINC000004699301 210251724 /nfs/dbraw/zinc/25/17/24/210251724.db2.gz FNTXAWXJOBOBSX-PBHICJAKSA-N 0 0 334.441 2.367 50 10 EECARN COC(=O)C1=C(C)N=C2SCC(=O)N2[C@H]1c1ccc(N(C)C)cc1 ZINC000001128784 290918711 /nfs/dbraw/zinc/91/87/11/290918711.db2.gz MJYAMHKUKSDVAG-HNNXBMFYSA-N 0 0 345.424 2.186 50 10 EECARN COC(=O)Cc1c(C)c2cc(Cl)c([O-])c(C[NH+](C)C)c2oc1=O ZINC000020646654 212159569 /nfs/dbraw/zinc/15/95/69/212159569.db2.gz SAYBSJKIVVHQAP-UHFFFAOYSA-N 0 0 339.775 2.238 50 10 EECARN O=C1NC(=O)/C(=C/c2ccc(N3CCOCC3)cc2)c2ccccc21 ZINC000036380049 284857197 /nfs/dbraw/zinc/85/71/97/284857197.db2.gz NVFFSSZQLUEQSB-QGOAFFKASA-N 0 0 334.375 2.334 50 10 EECARN O=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)N1CCCC1 ZINC000001263167 257928420 /nfs/dbraw/zinc/92/84/20/257928420.db2.gz HQMRGYIBEMGXCL-ZRDIBKRKSA-N 0 0 336.438 2.493 50 10 EECARN CC(=O)N1[C@@H](c2ccccc2O)SC[C@@H]1C(=O)NC1CCCC1 ZINC000004699309 278075266 /nfs/dbraw/zinc/07/52/66/278075266.db2.gz VFNIRURYDWTBMY-RHSMWYFYSA-N 0 0 334.441 2.414 50 10 EECARN CCn1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c2ccccc21 ZINC000000382090 462558112 /nfs/dbraw/zinc/55/81/12/462558112.db2.gz FWHCYZFGEPQBOF-UHFFFAOYSA-N 0 0 327.409 2.260 50 10 EECARN CC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)cc1 ZINC000000455115 462565057 /nfs/dbraw/zinc/56/50/57/462565057.db2.gz BDWKDSRJYBXASH-UHFFFAOYSA-N 0 0 340.360 2.064 50 10 EECARN Oc1ccc(C2=Nn3c(nnc3-c3cccnc3)SC2)cc1O ZINC000000529726 462569468 /nfs/dbraw/zinc/56/94/68/462569468.db2.gz AUBZTEIPCFOFJG-UHFFFAOYSA-N 0 0 325.353 2.109 50 10 EECARN CCCNC(=O)CN1C(=O)/C(=C\c2cccs2)SC1=S ZINC000028296844 463221593 /nfs/dbraw/zinc/22/15/93/463221593.db2.gz JWNYLDXUYFRJTL-JXMROGBWSA-N 0 0 326.468 2.476 50 10 EECARN COC(=O)c1cc(CN(C)Cc2cc3c(cc2O)OCO3)oc1C ZINC000028793170 463232932 /nfs/dbraw/zinc/23/29/32/463232932.db2.gz LWYISMDZEOEWRU-UHFFFAOYSA-N 0 0 333.340 2.441 50 10 EECARN CC(C)(C)O[C@@H]1C[C@H](O)Cc2c(O)c3c(O)ccc(O)c3c(O)c21 ZINC000169616665 463671478 /nfs/dbraw/zinc/67/14/78/463671478.db2.gz QQRYTCXQPCBFMP-OTMMVIPVSA-N 0 0 334.368 2.048 50 10 EECARN COc1ccc(N2CCN(C(=O)c3[nH]nc(N)c3Cl)[C@H](C)C2)cc1 ZINC000217695518 536691801 /nfs/dbraw/zinc/69/18/01/536691801.db2.gz RTOSCUVUOYHBEM-SNVBAGLBSA-N 0 0 349.822 2.005 50 10 EECARN CC(C)(C)O[C@@H]1C[C@H](O)Cc2c(O)c3c(O)ccc(O)c3c(O)c21 ZINC000004568178 210222968 /nfs/dbraw/zinc/22/29/68/210222968.db2.gz QQRYTCXQPCBFMP-RQSQLSILSA-N 0 0 334.368 2.048 50 10 EECARN CN1C(=O)C(=Cc2ccc(OC(F)(F)F)cc2)C(=O)N(C)C1=O ZINC000012946327 211491778 /nfs/dbraw/zinc/49/17/78/211491778.db2.gz TUWRRDAVLDUFBM-UHFFFAOYSA-N 0 0 328.246 2.019 50 10 EECARN CCc1ccc(/C=C2/SC(N3CCN(C(C)=O)CC3)=NC2=O)cc1 ZINC000004942570 210334618 /nfs/dbraw/zinc/33/46/18/210334618.db2.gz 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/nfs/dbraw/zinc/39/24/57/463392457.db2.gz RCTHYBGBSFTNBB-WMLDXEAASA-N 0 0 347.459 2.072 50 10 EECARN N=C1/C(=C\c2ccc(O)cc2)C(=O)N=C2SC(c3cccnc3)=NN21 ZINC000013748721 283269046 /nfs/dbraw/zinc/26/90/46/283269046.db2.gz NVYULHSZSHBGJL-MOPLHIFFSA-N 0 0 349.375 2.455 50 10 EECARN COc1cc(N=CC2C(=O)OC(C)(C)OC2=O)c(OC)cc1Cl ZINC000000215664 209489126 /nfs/dbraw/zinc/48/91/26/209489126.db2.gz PSUDKHOBHPBQDU-UHFFFAOYSA-N 0 0 341.747 2.489 50 10 EECARN O=c1cc(CO)oc([C@H](Nc2ccccn2)c2ccccc2O)c1O ZINC000019867595 212077659 /nfs/dbraw/zinc/07/76/59/212077659.db2.gz VRSOJGCGXSWZNM-MRXNPFEDSA-N 0 0 340.335 2.140 50 10 EECARN Cc1c2c(ccc1Cl)/C(=C1/SC(=S)N(N)C1=O)C(=O)N2 ZINC000101010734 274666567 /nfs/dbraw/zinc/66/65/67/274666567.db2.gz JMUCZVNVTWFGFK-CLFYSBASSA-N 0 0 325.802 2.046 50 10 EECARN Cc1ccccc1C(=O)NCCC(=O)NCc1ccc(N(C)C)cc1 ZINC000007243721 462726438 /nfs/dbraw/zinc/72/64/38/462726438.db2.gz XVANUHZFESNQNN-UHFFFAOYSA-N 0 0 339.439 2.497 50 10 EECARN C/C=C\COC(=O)C1C(C)=NC(=O)N[C@H]1c1ccc(N(C)C)cc1 ZINC000033398672 463420858 /nfs/dbraw/zinc/42/08/58/463420858.db2.gz KPKYTNLSBLXVJL-KJPDOMRESA-N 0 0 329.400 2.500 50 10 EECARN Cc1ccc(/C=C2\SC(=S)N(CN3CCOCC3)C2=O)cc1 ZINC000033708876 463423719 /nfs/dbraw/zinc/42/37/19/463423719.db2.gz BZVGZKSOYUJCLK-UVTDQMKNSA-N 0 0 334.466 2.486 50 10 EECARN O=C1/C(=C/c2cccs2)SC(=S)N1CCN1CCOCC1 ZINC000014139768 684139449 /nfs/dbraw/zinc/13/94/49/684139449.db2.gz QEAZPTVFMHMMBO-BENRWUELSA-N 0 0 340.495 2.282 50 10 EECARN COC(=O)c1ccc(N=Cc2c(=O)n(C)[n-]c2C(F)(F)F)cc1 ZINC000100281595 219095699 /nfs/dbraw/zinc/09/56/99/219095699.db2.gz JYOOZSVPDZQXAS-YFHOEESVSA-N 0 0 327.262 2.159 50 10 EECARN CCCC1=NN(c2ccc(OC)cc2)C(=O)C1=C(C)NCCCO ZINC000100423192 219099449 /nfs/dbraw/zinc/09/94/49/219099449.db2.gz GHEJMSNSBWISRL-LGMDPLHJSA-N 0 0 331.416 2.444 50 10 EECARN Cn1cccc1C1=NNC(=NCc2ccc3c(c2)OCO3)SC1 ZINC000023622470 212386577 /nfs/dbraw/zinc/38/65/77/212386577.db2.gz CROISNAGPDDANW-UHFFFAOYSA-N 0 0 328.397 2.351 50 10 EECARN COc1ccc(N2CCN(C(=O)c3cccnn3)CC2(C)C)cc1 ZINC000091487068 218013482 /nfs/dbraw/zinc/01/34/82/218013482.db2.gz SHCBUFHTRMGBCC-UHFFFAOYSA-N 0 0 326.400 2.226 50 10 EECARN COc1ccc(N(CCC(N)=O)CC(=O)N2CCCCCCC2)cc1 ZINC000009157619 211046972 /nfs/dbraw/zinc/04/69/72/211046972.db2.gz AYJOUMRYOIWPDL-UHFFFAOYSA-N 0 0 347.459 2.170 50 10 EECARN CN1C(=O)C(=Cc2ccc(N3CCCCCC3)o2)C(=O)N(C)C1=S ZINC000000450955 277006228 /nfs/dbraw/zinc/00/62/28/277006228.db2.gz VTBXTOVUJVGTSP-UHFFFAOYSA-N 0 0 347.440 2.259 50 10 EECARN NN1C(=O)/C(=C/c2ccc(O)c(Br)c2)SC1=S ZINC000001006692 462575240 /nfs/dbraw/zinc/57/52/40/462575240.db2.gz KIKHLPWTUQPCSA-YWEYNIOJSA-N 0 0 331.216 2.230 50 10 EECARN COc1ccc(N2CCN(c3ncc4c(n3)CCCC4=O)CC2)cc1 ZINC000004418039 462631982 /nfs/dbraw/zinc/63/19/82/462631982.db2.gz JBYYBNWKRXHJKY-UHFFFAOYSA-N 0 0 338.411 2.331 50 10 EECARN COc1cc(OC)cc(C(=O)N2CCN(c3ccc(N)cc3)CC2)c1 ZINC000008701342 462792310 /nfs/dbraw/zinc/79/23/10/462792310.db2.gz QGQXBKKOPPLRIS-UHFFFAOYSA-N 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/nfs/dbraw/zinc/25/46/64/276254664.db2.gz OKICJVOIUUXPQU-SEYXRHQNSA-N 0 0 348.449 2.271 50 10 EECARN CN(C)c1ccc(/C=c2\sc3nc(-c4ccccc4)nn3c2=O)cc1 ZINC000013147490 276881657 /nfs/dbraw/zinc/88/16/57/276881657.db2.gz SFKFPLPBBNOSPV-VBKFSLOCSA-N 0 0 348.431 2.432 50 10 EECARN CN1C(=O)C(=Cc2cc(Br)ccc2F)C(=O)N(C)C1=O ZINC000006578476 462691126 /nfs/dbraw/zinc/69/11/26/462691126.db2.gz ZQUBPUSBAYZWGI-UHFFFAOYSA-N 0 0 341.136 2.022 50 10 EECARN CCCc1c(C)nc(N2CCN(c3ccc(OC)cc3)CC2)[nH]c1=O ZINC000006700618 462698403 /nfs/dbraw/zinc/69/84/03/462698403.db2.gz WFVFCDJZSCZSMY-UHFFFAOYSA-N 0 0 342.443 2.366 50 10 EECARN O=C1/C(=C\c2ccccn2)SC(=S)N1CCCN1CCOCC1 ZINC000012953494 462878364 /nfs/dbraw/zinc/87/83/64/462878364.db2.gz MVDWQAGHCYLWKU-WYMLVPIESA-N 0 0 349.481 2.005 50 10 EECARN CCOc1ccccc1/C=C1\SC(N2CCN(C)CC2)=NC1=O ZINC000013749119 462903352 /nfs/dbraw/zinc/90/33/52/462903352.db2.gz AJNVFFKLBBCHQA-QINSGFPZSA-N 0 0 331.441 2.303 50 10 EECARN O=C(NN1C(=O)/C(=C\c2ccccn2)SC1=S)c1ccncc1 ZINC000027229219 463185398 /nfs/dbraw/zinc/18/53/98/463185398.db2.gz JGKBUCYKLVKVFN-FMIVXFBMSA-N 0 0 342.405 2.023 50 10 EECARN COc1ccc(S(=O)(=O)Nc2cc(F)ccc2F)c2nonc21 ZINC000032579211 463381570 /nfs/dbraw/zinc/38/15/70/463381570.db2.gz FGTBCHPZCFRVBP-UHFFFAOYSA-N 0 0 341.295 2.310 50 10 EECARN Cc1cc(C(=O)N2CCN3C(=O)OC[C@H]3C2)c(C)n1-c1ccccc1 ZINC000378159230 534043707 /nfs/dbraw/zinc/04/37/07/534043707.db2.gz NLCZHCZZPGFFBG-MRXNPFEDSA-N 0 0 339.395 2.371 50 10 EECARN CCCCCCNC=C1C(=O)NC(=S)N(Cc2ccccc2)C1=O ZINC000101084384 219116135 /nfs/dbraw/zinc/11/61/35/219116135.db2.gz QTYKCOAZVXDAQM-QINSGFPZSA-N 0 0 345.468 2.484 50 10 EECARN NC(=O)[C@@H]1CCCN(c2cccc3c2C(=O)c2ccccc2C3=O)C1 ZINC000004030415 283320090 /nfs/dbraw/zinc/32/00/90/283320090.db2.gz YNHMOFQAFZLZCS-GFCCVEGCSA-N 0 0 334.375 2.164 50 10 EECARN O=C(C[C@@H]1SC(=S)NC1=O)Nc1ccccc1Br ZINC000034926767 213001609 /nfs/dbraw/zinc/00/16/09/213001609.db2.gz JEWULSHINZJDQM-QMMMGPOBSA-N 0 0 345.243 2.294 50 10 EECARN CN1C(=O)C(=CNCc2ccc(Cl)c(Cl)c2)C(=O)N(C)C1=O ZINC000019827419 212072918 /nfs/dbraw/zinc/07/29/18/212072918.db2.gz WBKNOIUESKZSIA-UHFFFAOYSA-N 0 0 342.182 2.017 50 10 EECARN CC(C)(C)c1cc(CN2CCOCC2)c(O)c(CN2CCOCC2)c1 ZINC000019313329 212013774 /nfs/dbraw/zinc/01/37/74/212013774.db2.gz ICWMMJVMJHKUBX-UHFFFAOYSA-N 0 0 348.487 2.354 50 10 EECARN CC(=O)Oc1cc(OC(C)=O)c2c(c1O)C(=O)c1ccccc1C2=O ZINC000004375890 462631990 /nfs/dbraw/zinc/63/19/90/462631990.db2.gz MLMDKFYYLSIXKT-UHFFFAOYSA-N 0 0 340.287 2.018 50 10 EECARN C[C@@H]1CN(C2=NC(=O)/C(=C/c3ccc4c(c3)OCO4)S2)C[C@@H](C)O1 ZINC000000508277 462568406 /nfs/dbraw/zinc/56/84/06/462568406.db2.gz JPCXTVCADHLXRT-ZRRWWSTKSA-N 0 0 346.408 2.495 50 10 EECARN C[C@H](C(=O)NCc1ccc(N2CCOCC2)cc1)C1CCOCC1 ZINC000122277693 1205167017 /nfs/dbraw/zinc/16/70/17/1205167017.db2.gz DKJAUJAYCYIUJS-HNNXBMFYSA-N 0 0 332.444 2.202 50 10 EECARN COC(=O)[C@H](C)N1C(=O)/C(=C/c2ccc(OC)cc2)SC1=S ZINC000001236358 277382154 /nfs/dbraw/zinc/38/21/54/277382154.db2.gz DXRYHIVTXJZNBI-RILYUOAZSA-N 0 0 337.422 2.458 50 10 EECARN COc1ccc(N2CCN(C(=O)c3ccco3)CC2)c([N+](=O)[O-])c1 ZINC000005050374 277908905 /nfs/dbraw/zinc/90/89/05/277908905.db2.gz GPAFLYVVEUVJBL-UHFFFAOYSA-N 0 0 331.328 2.159 50 10 EECARN COc1ccc(N2CCN(c3ncnc4onc(C)c43)CC2)cc1 ZINC000008595880 277909334 /nfs/dbraw/zinc/90/93/34/277909334.db2.gz RRRIZTCHGLEXKI-UHFFFAOYSA-N 0 0 325.372 2.261 50 10 EECARN O=C1/C(=C/c2ccc(F)cc2)SC(=S)N1CN1CCOCC1 ZINC000033286129 212915891 /nfs/dbraw/zinc/91/58/91/212915891.db2.gz MLINQFCXYMQZBL-LCYFTJDESA-N 0 0 338.429 2.317 50 10 EECARN O=C1/C(=C\c2cccs2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 ZINC000002069266 462589465 /nfs/dbraw/zinc/58/94/65/462589465.db2.gz JKCQEAOLCMVAGR-QMEHYBMDSA-N 0 0 345.492 2.136 50 10 EECARN CCCC1=Nc2ncnn2[C@@H](c2ccc(O)c(O)c2)C1C(=O)OCC ZINC000005340140 462656414 /nfs/dbraw/zinc/65/64/14/462656414.db2.gz RTYUWUVTUWTRSK-HNNXBMFYSA-N 0 0 344.371 2.322 50 10 EECARN COc1ccc(OCCN(CCC(N)=O)c2ccc(OC)cc2)cc1 ZINC000012539186 462855719 /nfs/dbraw/zinc/85/57/19/462855719.db2.gz GDCZESANYNMJRB-UHFFFAOYSA-N 0 0 344.411 2.465 50 10 EECARN CC(=O)Nc1cc(NS(=O)(=O)c2ccc(C(C)=O)cc2)ccc1O ZINC000032815426 463396335 /nfs/dbraw/zinc/39/63/35/463396335.db2.gz RADGOHIZNKUTDB-UHFFFAOYSA-N 0 0 348.380 2.354 50 10 EECARN CC(C)(C)O[C@@H]1C[C@@H](O)Cc2c(O)c3c(O)ccc(O)c3c(O)c21 ZINC000004568180 210222888 /nfs/dbraw/zinc/22/28/88/210222888.db2.gz QQRYTCXQPCBFMP-ZFWZSOMGSA-N 0 0 334.368 2.048 50 10 EECARN CCOc1cc(/C=C2\SC(N3CCOCC3)=NC2=O)ccc1O ZINC000012436489 211379252 /nfs/dbraw/zinc/37/92/52/211379252.db2.gz JNHJQDJACJYKJB-UVTDQMKNSA-N 0 0 334.397 2.093 50 10 EECARN COc1ccc(N2CCN(C(=O)c3c(C)cc(=O)oc3C)CC2)cc1 ZINC000000506661 135651641 /nfs/dbraw/zinc/65/16/41/135651641.db2.gz YIQSAQLCLCFFMV-UHFFFAOYSA-N 0 0 342.395 2.228 50 10 EECARN CN1C(=O)C(=Cc2ccc(Br)s2)C(=O)N(C)C1=S ZINC000000105183 277006048 /nfs/dbraw/zinc/00/60/48/277006048.db2.gz QNYMXLKBVRGOJD-UHFFFAOYSA-N 0 0 345.243 2.109 50 10 EECARN COc1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 ZINC000000859961 462575132 /nfs/dbraw/zinc/57/51/32/462575132.db2.gz AMHIJWVWOMLRMC-UHFFFAOYSA-N 0 0 332.425 2.206 50 10 EECARN CC(C)CCN(C)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1 ZINC000005481723 462660521 /nfs/dbraw/zinc/66/05/21/462660521.db2.gz JKSLUDQTCWGVON-UHFFFAOYSA-N 0 0 331.441 2.083 50 10 EECARN CCN1C(=O)C(=CNc2ccc(C(C)=O)cc2)C(=O)N(CC)C1=S ZINC000006144972 462678177 /nfs/dbraw/zinc/67/81/77/462678177.db2.gz ZTERKBYIZXLDCI-UHFFFAOYSA-N 0 0 345.424 2.181 50 10 EECARN COCCCn1[nH]c2c(ccc3c2C(=O)c2ccccc2C3=O)c1=O ZINC000008686117 462791019 /nfs/dbraw/zinc/79/10/19/462791019.db2.gz FMLSLAZWJRMBAY-UHFFFAOYSA-N 0 0 336.347 2.142 50 10 EECARN COc1ccc(N(CCC(N)=O)CC(=O)Nc2ccc(C)cc2)cc1 ZINC000008719445 462793125 /nfs/dbraw/zinc/79/31/25/462793125.db2.gz UWICEHNTCQHKKT-UHFFFAOYSA-N 0 0 341.411 2.324 50 10 EECARN C[C@@H](C(=O)NCc1ccc(N2CCOCC2)cc1)C1CCOCC1 ZINC000122277939 1205166756 /nfs/dbraw/zinc/16/67/56/1205166756.db2.gz DKJAUJAYCYIUJS-OAHLLOKOSA-N 0 0 332.444 2.202 50 10 EECARN CC1(C)OC(=O)C(=CNC(=O)c2ccc(Cl)cc2Cl)C(=O)O1 ZINC000001382342 209732294 /nfs/dbraw/zinc/73/22/94/209732294.db2.gz DBMWZPNMTGAXOX-UHFFFAOYSA-N 0 0 344.150 2.443 50 10 EECARN COc1c(CNCc2ccc(N3CCOCC3)c(F)c2)c(C)nn1C ZINC000058391345 135612009 /nfs/dbraw/zinc/61/20/09/135612009.db2.gz DOWHCHLJWXCSTQ-UHFFFAOYSA-N 0 0 348.422 2.003 50 10 EECARN CC[C@@H](C)CNC=C1C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O ZINC000001813145 462587316 /nfs/dbraw/zinc/58/73/16/462587316.db2.gz OUKYIBJWALMXPZ-PEHNMLCRSA-N 0 0 335.791 2.442 50 10 EECARN CCCCO[C@]1(O)C(=O)c2ccccc2C(=O)[C@@]1(O)OCCCC ZINC000002453457 462593940 /nfs/dbraw/zinc/59/39/40/462593940.db2.gz ZOVAOEAUQVSROT-QZTJIDSGSA-N 0 0 336.384 2.076 50 10 EECARN CNC=C1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O ZINC000005816892 462670026 /nfs/dbraw/zinc/67/00/26/462670026.db2.gz GFKOLONWGFEYSX-UHFFFAOYSA-N 0 0 337.404 2.455 50 10 EECARN O=S(=O)(Cc1ccccc1)NCc1ccc(N2CCOCC2)cc1 ZINC000013646839 462898145 /nfs/dbraw/zinc/89/81/45/462898145.db2.gz ZJJLXWDXPKYHAH-UHFFFAOYSA-N 0 0 346.452 2.143 50 10 EECARN COCCn1cc(NC(=O)NCc2ccc(N3CC=CC3)cc2)cn1 ZINC000101225430 219119574 /nfs/dbraw/zinc/11/95/74/219119574.db2.gz CAWJACBUBZNGJW-UHFFFAOYSA-N 0 0 341.415 2.227 50 10 EECARN O=C(NCc1ccc(O)cc1O)c1cc(COc2ccccc2)n[nH]1 ZINC000067649112 215173666 /nfs/dbraw/zinc/17/36/66/215173666.db2.gz BKFKNWLVCMKPQU-UHFFFAOYSA-N 0 0 339.351 2.330 50 10 EECARN CN(C)c1ccc(CNC(=O)[C@@H]2CCN(c3ccccc3)C2=O)cc1 ZINC000021642599 212236054 /nfs/dbraw/zinc/23/60/54/212236054.db2.gz YHHADOZRAHIRPA-SFHVURJKSA-N 0 0 337.423 2.422 50 10 EECARN Cc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(C)c1OC(F)F ZINC000012951135 211493373 /nfs/dbraw/zinc/49/33/73/211493373.db2.gz UYKHXGQQLZMHOT-UHFFFAOYSA-N 0 0 338.310 2.339 50 10 EECARN Cc1ncc(C(=O)NCc2ccc(N3CCC[C@H](C)C3)cc2)c(=O)[nH]1 ZINC000091575306 218023758 /nfs/dbraw/zinc/02/37/58/218023758.db2.gz JGAGJQNVZZLVON-ZDUSSCGKSA-N 0 0 340.427 2.245 50 10 EECARN O=C1c2ccccc2C(=O)c2c(N3CCOCC3)ccc([N+](=O)[O-])c21 ZINC000004140690 285022742 /nfs/dbraw/zinc/02/27/42/285022742.db2.gz ATFCRMQFDUKQFU-UHFFFAOYSA-N 0 0 338.319 2.207 50 10 EECARN O=C1NC(=S)NC(=O)C1=Cc1cccn1-c1ccc([N+](=O)[O-])cc1 ZINC000000191421 462546155 /nfs/dbraw/zinc/54/61/55/462546155.db2.gz GFNQUOQJWYCJOP-UHFFFAOYSA-N 0 0 342.336 2.140 50 10 EECARN CCOc1ccccc1/C=C1/SC(=S)N(CC(=O)OC)C1=O ZINC000001205792 462577544 /nfs/dbraw/zinc/57/75/44/462577544.db2.gz SYKSFVRXLWOSCE-XYOKQWHBSA-N 0 0 337.422 2.460 50 10 EECARN CC(C)CNC=C1C(=O)NC(=S)N(CCC2=CCCCC2)C1=O ZINC000006364234 462684422 /nfs/dbraw/zinc/68/44/22/462684422.db2.gz HDARWDRWTSKMIZ-SDNWHVSQSA-N 0 0 335.473 2.250 50 10 EECARN COc1ccc(N2CCN(c3cc(C(N)=O)ccn3)CC2(C)C)cc1 ZINC000096133843 463183541 /nfs/dbraw/zinc/18/35/41/463183541.db2.gz GNYNQNFZPTYOEQ-UHFFFAOYSA-N 0 0 340.427 2.294 50 10 EECARN CCN(CC)c1ccc(NC=C2C(=O)NC(=S)N(C)C2=O)cc1 ZINC000103089868 1358324000 /nfs/dbraw/zinc/32/40/00/1358324000.db2.gz RQZNHCVBMFZFFX-RAXLEYEMSA-N 0 0 332.429 2.113 50 10 EECARN O=C1Nc2ccccc2/C1=C\c1nc2ccccc2c(=O)n1CCCO ZINC000032634456 794441293 /nfs/dbraw/zinc/44/12/93/794441293.db2.gz MRUIHJWMAQHOGS-NTCAYCPXSA-N 0 0 347.374 2.272 50 10 EECARN COC(=O)C1=C(C)NC(=O)C1=CNc1ccc(OC(F)(F)F)cc1 ZINC000100913998 219111261 /nfs/dbraw/zinc/11/12/61/219111261.db2.gz UNEBBDUAJDURDZ-XFFZJAGNSA-N 0 0 342.273 2.458 50 10 EECARN O=C(Cn1ccnc1)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000010809353 211190322 /nfs/dbraw/zinc/19/03/22/211190322.db2.gz LUXQSRBGCLRJTE-UHFFFAOYSA-N 0 0 331.331 2.297 50 10 EECARN O=C1NC(=S)S/C1=C\c1ccc(I)o1 ZINC000013584566 296359770 /nfs/dbraw/zinc/35/97/70/296359770.db2.gz OGFAEIMENINWPZ-HYXAFXHYSA-N 0 0 337.163 2.373 50 10 EECARN Cc1ccc(/C=C2\C(=N)N3N=C(N4CCCC4)SC3=NC2=O)o1 ZINC000020356331 292040150 /nfs/dbraw/zinc/04/01/50/292040150.db2.gz GAWHHEVXFLADST-AHCHECIRSA-N 0 0 329.385 2.260 50 10 EECARN COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C\c1ccc(O)cc1 ZINC000000120697 462543022 /nfs/dbraw/zinc/54/30/22/462543022.db2.gz ZMABZAJKQAKIRW-CCAPLTMGSA-N 0 0 343.379 2.244 50 10 EECARN Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1-c1cccc(F)c1 ZINC000000450895 462563664 /nfs/dbraw/zinc/56/36/64/462563664.db2.gz ZTRPANYHFJJHPW-UHFFFAOYSA-N 0 0 343.383 2.148 50 10 EECARN CC(=O)NN1C(=O)/C(=C/c2ccc3c(c2)CCCN3C)SC1=S ZINC000013693788 462901509 /nfs/dbraw/zinc/90/15/09/462901509.db2.gz DQDRKNFNEFCALK-ZROIWOOFSA-N 0 0 347.465 2.321 50 10 EECARN COCc1ccc2c(c1OC)C(=O)c1ccc(O)c(OC)c1C2=O ZINC000014811208 462932746 /nfs/dbraw/zinc/93/27/46/462932746.db2.gz HEVJQUHAJKODII-UHFFFAOYSA-N 0 0 328.320 2.331 50 10 biogenic EECARN CCN1CCN(C2=NC(=O)/C(=C/c3ccc(N(C)C)cc3)S2)CC1 ZINC000019842477 212075151 /nfs/dbraw/zinc/07/51/51/212075151.db2.gz QAIICACNSABDIS-SSZFMOIBSA-N 0 0 344.484 2.360 50 10 EECARN C[C@H]1Cc2cc(/C=C3\SC(N4CCOCC4)=NC3=O)ccc2O1 ZINC000016810435 462991297 /nfs/dbraw/zinc/99/12/97/462991297.db2.gz LEFDFUUXVVNGRB-SAIXKJTDSA-N 0 0 330.409 2.313 50 10 EECARN C[C@@H]1O[C@H](Nc2ccc(/N=N\c3ccccc3)cc2)[C@H](O)[C@@H](O)[C@H]1O ZINC000252320850 1367315427 /nfs/dbraw/zinc/31/54/27/1367315427.db2.gz XGASUXNFWLJGAS-IGBHXYBWSA-N 0 0 343.383 2.341 50 10 EECARN Cc1cc(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c(C)n1-c1ccccc1 ZINC000029959269 212687023 /nfs/dbraw/zinc/68/70/23/212687023.db2.gz UVBFWTNFAIKVAE-MRXNPFEDSA-N 0 0 346.452 2.353 50 10 EECARN CCN1C(=O)/C(=C/c2c(OC)ccc3ccccc32)C(=O)NC1=S ZINC000000441000 462563450 /nfs/dbraw/zinc/56/34/50/462563450.db2.gz QXBPLMGDPSZVMX-GXDHUFHOSA-N 0 0 340.404 2.495 50 10 EECARN COC(=O)c1ccc(OC(=O)[C@@]23CC[C@@](C)(C(=O)C2=O)C3(C)C)cc1 ZINC000006764594 462704198 /nfs/dbraw/zinc/70/41/98/462704198.db2.gz LIUWPTDFIBNXQU-RBUKOAKNSA-N 0 0 344.363 2.343 50 10 EECARN O=C(NC1=N[C@@H](c2ccccc2F)CC(=O)N1)c1cccc(F)c1 ZINC000015679127 462960060 /nfs/dbraw/zinc/96/00/60/462960060.db2.gz LHUJYUALUUQLST-CQSZACIVSA-N 0 0 329.306 2.312 50 10 EECARN CN(C)c1ccc(CN(C)C(=O)CNC(=O)c2ccc(F)cc2)cc1 ZINC000018150761 463006634 /nfs/dbraw/zinc/00/66/34/463006634.db2.gz RYXIBKAJPHOWOW-UHFFFAOYSA-N 0 0 343.402 2.280 50 10 EECARN Cc1cc(C=C2C(=O)NC(=S)N(Cc3ccco3)C2=O)c(C)[nH]1 ZINC000016266453 1218314614 /nfs/dbraw/zinc/31/46/14/1218314614.db2.gz QGHZRBLLKNXQGK-QPEQYQDCSA-N 0 0 329.381 2.051 50 10 EECARN CN(C)c1ccc(CN2C(=O)CC[C@@]2(C)C(=O)N2CCCC2)cc1 ZINC000021782160 282289156 /nfs/dbraw/zinc/28/91/56/282289156.db2.gz LDRFJFFOGMQDRY-IBGZPJMESA-N 0 0 329.444 2.256 50 10 EECARN CCOc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(OCC)c1 ZINC000000105312 209423188 /nfs/dbraw/zinc/42/31/88/209423188.db2.gz WQATYLDOFDXNSB-UHFFFAOYSA-N 0 0 348.424 2.083 50 10 EECARN COc1ccc(N2CCN([C@H](CNC(C)=O)c3ccco3)CC2)cc1 ZINC000056946223 132198084 /nfs/dbraw/zinc/19/80/84/132198084.db2.gz OSUSEXWFBINCJP-GOSISDBHSA-N 0 0 343.427 2.288 50 10 EECARN CCOC(=O)c1sc2nc(C)c([N+](=O)[O-])c(COC)c2c1N ZINC000004499403 276305431 /nfs/dbraw/zinc/30/54/31/276305431.db2.gz XMTQLKAXMWZBIF-UHFFFAOYSA-N 0 0 325.346 2.418 50 10 EECARN CN1C(=O)C(=CNc2ccc(Cl)cc2Cl)C(=O)N(C)C1=O ZINC000006494352 277006015 /nfs/dbraw/zinc/00/60/15/277006015.db2.gz HIGBYZAEHGTKAI-UHFFFAOYSA-N 0 0 328.155 2.340 50 10 EECARN CCN1CC[NH+](Cc2c([O-])ccc3c4c(c(=O)oc32)CCC4)CC1 ZINC000019790370 279363641 /nfs/dbraw/zinc/36/36/41/279363641.db2.gz IPZDOOSRBDMKAI-UHFFFAOYSA-N 0 0 328.412 2.125 50 10 EECARN O=C1/C(=C/c2cccnc2)SC(=S)N1C1=C[C@H]2OCO[C@@H]2C=C1 ZINC000026771494 280246985 /nfs/dbraw/zinc/24/69/85/280246985.db2.gz PXMBMNUNRHBUDY-PETVBWCUSA-N 0 0 344.417 2.478 50 10 EECARN O=C(NC[C@H]1CCCO1)c1nc(-c2ccc(-n3cccc3)cc2)no1 ZINC000001432162 462582810 /nfs/dbraw/zinc/58/28/10/462582810.db2.gz AIABRDKEFPAHNH-OAHLLOKOSA-N 0 0 338.367 2.436 50 10 EECARN O=C1c2nc3ccccc3c(O)c2C(=O)c2nc3ccccc3c(O)c21 ZINC000005425576 462659963 /nfs/dbraw/zinc/65/99/63/462659963.db2.gz KSLLMGLKCVSKFF-UHFFFAOYSA-N 0 0 342.310 2.145 50 10 EECARN CN(C)c1ccc([C@H](CNC(=O)c2ccco2)N2CCOCC2)cc1 ZINC000020603956 212153024 /nfs/dbraw/zinc/15/30/24/212153024.db2.gz BRYRSPXEGOZIIY-KRWDZBQOSA-N 0 0 343.427 2.149 50 10 EECARN COCCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)SC1=S ZINC000004832777 210292074 /nfs/dbraw/zinc/29/20/74/210292074.db2.gz ZCMGZNTXUUDNIB-WQLSENKSSA-N 0 0 325.411 2.248 50 10 EECARN O=C1NN=C(c2cc([N+](=O)[O-])c(Cl)cc2Cl)/C1=C1/CCCN1 ZINC000100405659 296386376 /nfs/dbraw/zinc/38/63/76/296386376.db2.gz IPFMFYZZPWLODT-LUAWRHEFSA-N 0 0 341.154 2.373 50 10 EECARN CCCC1=NN(c2ccc(F)cc2)C(=O)/C1=C(/C)NN1CCOCC1 ZINC000013856401 276225872 /nfs/dbraw/zinc/22/58/72/276225872.db2.gz IFGBTAIUMHRFMU-LGMDPLHJSA-N 0 0 346.406 2.439 50 10 EECARN COc1ccc(/C=C2/SC(N3CCOCC3)=NC2=O)cc1OC ZINC000000088672 462541674 /nfs/dbraw/zinc/54/16/74/462541674.db2.gz RJMUQCUOEKPBKD-GXDHUFHOSA-N 0 0 334.397 2.006 50 10 EECARN COc1cc(C=C2C(=O)OC3(CCCC3)OC2=O)cc(OC)c1OC ZINC000000367938 462557531 /nfs/dbraw/zinc/55/75/31/462557531.db2.gz XQXUBVKUIFFNSO-UHFFFAOYSA-N 0 0 348.351 2.466 50 10 EECARN O=C(NN1C(=O)/C(=C/c2ccccn2)SC1=S)c1cccnc1 ZINC000013228287 462887562 /nfs/dbraw/zinc/88/75/62/462887562.db2.gz APIRADQKQPHJOJ-WQLSENKSSA-N 0 0 342.405 2.023 50 10 EECARN CN1C(=O)C(=Cc2ccccc2OC(F)(F)F)C(=O)N(C)C1=O ZINC000014165567 462915831 /nfs/dbraw/zinc/91/58/31/462915831.db2.gz TXSUVRLANSKQND-UHFFFAOYSA-N 0 0 328.246 2.019 50 10 EECARN C[C@@H]1O[C@@H](Nc2ccc(/N=N/c3ccccc3)cc2)[C@H](O)[C@H](O)[C@H]1O ZINC000018067622 463005908 /nfs/dbraw/zinc/00/59/08/463005908.db2.gz XGASUXNFWLJGAS-FQCUVGKBSA-N 0 0 343.383 2.341 50 10 EECARN CCOC(=O)N1CCC(C(=O)NCc2ccc(N(C)C)cc2)CC1 ZINC000009365606 520922502 /nfs/dbraw/zinc/92/25/02/520922502.db2.gz VQGWATFYRLHXGY-UHFFFAOYSA-N 0 0 333.432 2.237 50 10 EECARN CCc1noc([C@H](C)NCc2ccc(OC)c(Cn3cncn3)c2)n1 ZINC000952871796 796054984 /nfs/dbraw/zinc/05/49/84/796054984.db2.gz BQOVWZBXBHBOOP-LBPRGKRZSA-N 0 0 342.403 2.131 50 10 EECARN CC(NCCO)=C1C(=O)N(c2ccc(F)cc2)N=C1c1ccccc1 ZINC000004736927 210264840 /nfs/dbraw/zinc/26/48/40/210264840.db2.gz BIGCEPHTSMOJOA-LGMDPLHJSA-N 0 0 339.370 2.433 50 10 EECARN Cc1cc(C(=O)N[C@H]2C=CS(=O)(=O)C2)c(C)n1-c1ccccc1 ZINC000215362956 241123774 /nfs/dbraw/zinc/12/37/74/241123774.db2.gz XGMPFIBRYXRYGY-AWEZNQCLSA-N 0 0 330.409 2.135 50 10 EECARN CCCCN1CCc2cc(C=C3C(=O)NC(=S)N(C)C3=O)ccc21 ZINC000013842505 211650170 /nfs/dbraw/zinc/65/01/70/211650170.db2.gz DWRXCUWNJZTRFS-KAMYIIQDSA-N 0 0 343.452 2.106 50 10 EECARN Cc1cc(C(=O)N2CCN3C(=O)OC[C@@H]3C2)c(C)n1-c1ccccc1 ZINC000378159223 278636139 /nfs/dbraw/zinc/63/61/39/278636139.db2.gz NLCZHCZZPGFFBG-INIZCTEOSA-N 0 0 339.395 2.371 50 10 EECARN Cn1c2ccc(NCCCO)c3c2c(c(N)c1=O)-c1ccccc1C3=O ZINC000085408937 462545115 /nfs/dbraw/zinc/54/51/15/462545115.db2.gz KRFFCSMOPHRRCB-UHFFFAOYSA-N 0 0 349.390 2.126 50 10 EECARN CC[C@H](C)Oc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1Cl ZINC000000313466 462554481 /nfs/dbraw/zinc/55/44/81/462554481.db2.gz RXWZZOBEPWNNMR-QMMMGPOBSA-N 0 0 338.816 2.432 50 10 EECARN CC[C@@H](C)Oc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1Cl ZINC000000313465 462554754 /nfs/dbraw/zinc/55/47/54/462554754.db2.gz RXWZZOBEPWNNMR-MRVPVSSYSA-N 0 0 338.816 2.432 50 10 EECARN Cc1nc[nH]c1CSCCNC(=O)c1cc(-c2cccn2C)n[nH]1 ZINC000091636736 462895998 /nfs/dbraw/zinc/89/59/98/462895998.db2.gz RFDJICNXZTZKRD-UHFFFAOYSA-N 0 0 344.444 2.110 50 10 EECARN Cc1ccc(C)n1-c1ccc(C(=O)N2CCC[C@H](C(N)=O)C2)cc1 ZINC000008231770 518188599 /nfs/dbraw/zinc/18/85/99/518188599.db2.gz CFFBZHQYIVQDHS-INIZCTEOSA-N 0 0 325.412 2.432 50 10 EECARN Cc1ccc(S(C)(=O)=O)cc1C(=O)NCc1ccc(N(C)C)cc1 ZINC000008171789 462771851 /nfs/dbraw/zinc/77/18/51/462771851.db2.gz LHQRUZZAHZZWLV-UHFFFAOYSA-N 0 0 346.452 2.395 50 10 EECARN CN(C)c1ccc(CN(C)CN2C(=O)NC3(CCCCC3)C2=O)cc1 ZINC000012533034 462853934 /nfs/dbraw/zinc/85/39/34/462853934.db2.gz XUQZHLFGNVDIAJ-UHFFFAOYSA-N 0 0 344.459 2.397 50 10 EECARN O=C(/C=C\c1cccs1)NCc1ccc(N2CCNC(=O)C2)cc1 ZINC000206313770 1215120396 /nfs/dbraw/zinc/12/03/96/1215120396.db2.gz TULLYIKSDUWHSR-FPLPWBNLSA-N 0 0 341.436 2.014 50 10 EECARN CC(=O)N1CCN(C(=O)c2ccc(-n3c(C)ccc3C)cc2)CC1 ZINC000003343743 210013390 /nfs/dbraw/zinc/01/33/90/210013390.db2.gz DZQHAFVPXLLNAK-UHFFFAOYSA-N 0 0 325.412 2.398 50 10 EECARN CN(C)c1ccc([C@H](CNC(=O)C2CCCC2)N2CCOCC2)cc1 ZINC000022664774 212315722 /nfs/dbraw/zinc/31/57/22/212315722.db2.gz MPAYHDOFUAMUQJ-IBGZPJMESA-N 0 0 345.487 2.432 50 10 EECARN COc1cccc(C(=O)NC2=N[C@@H](c3ccc(C)cc3)CC(=O)N2)c1 ZINC000020135693 212104984 /nfs/dbraw/zinc/10/49/84/212104984.db2.gz RLZWDENUXIJBCH-MRXNPFEDSA-N 0 0 337.379 2.351 50 10 EECARN COc1ccc(/C=C2\SC(N3CCOCC3)=NC2=O)cc1OC ZINC000012436466 211379799 /nfs/dbraw/zinc/37/97/99/211379799.db2.gz RJMUQCUOEKPBKD-UVTDQMKNSA-N 0 0 334.397 2.006 50 10 EECARN O=C1c2ccccc2C(=O)c2c1ccc([N+](=O)[O-])c2N1CCOCC1 ZINC000004140691 275031492 /nfs/dbraw/zinc/03/14/92/275031492.db2.gz KZWDMVPWJVJECR-UHFFFAOYSA-N 0 0 338.319 2.207 50 10 EECARN CN1C(=O)/C(=C\c2cc3cc4c(cc3[nH]c2=O)OCO4)SC1=S ZINC000009419631 462802734 /nfs/dbraw/zinc/80/27/34/462802734.db2.gz YOQJUSICRWJLAG-UUILKARUSA-N 0 0 346.389 2.088 50 10 EECARN CCOc1ccccc1/C=C1\C(=O)N(CCOC)C(C)=C1C(=O)OC ZINC000013400053 462891832 /nfs/dbraw/zinc/89/18/32/462891832.db2.gz XBVXLEGPPKWRDB-QINSGFPZSA-N 0 0 345.395 2.404 50 10 EECARN CCC1=NN2C(=NC(=O)/C(=C/c3cccc(OC)c3O)C2=N)S1 ZINC000018284382 463010401 /nfs/dbraw/zinc/01/04/01/463010401.db2.gz YSZVTCSMKVQINJ-ZCXNKGSISA-N 0 0 330.369 2.430 50 10 EECARN COc1ccc(N2CCN(CC(=O)NC3CCCCC3)CC2)cc1 ZINC000055069598 536695314 /nfs/dbraw/zinc/69/53/14/536695314.db2.gz AZEJLSAUCRYAHK-UHFFFAOYSA-N 0 0 331.460 2.266 50 10 EECARN COC(=O)Cc1c(C)c2cc(C[NH+]3CCCC3)c([O-])c(C)c2oc1=O ZINC000009047744 211034703 /nfs/dbraw/zinc/03/47/03/211034703.db2.gz USAYGPKNGRWQMV-UHFFFAOYSA-N 0 0 345.395 2.427 50 10 EECARN COCC[NH+](CCOC)Cc1c([O-])ccc2c3c(c(=O)oc21)CCC3 ZINC000001780055 462586335 /nfs/dbraw/zinc/58/63/35/462586335.db2.gz JAODAQKLZHIQTL-UHFFFAOYSA-N 0 0 347.411 2.082 50 10 biogenic EECARN CSC1=NSC2=NC(=O)/C(=C\c3ccc([N+](=O)[O-])o3)C(=N)N12 ZINC000032945412 463405152 /nfs/dbraw/zinc/40/51/52/463405152.db2.gz OTQYYJXVQKNHQM-TYYPFFCMSA-N 0 0 337.342 2.127 50 10 EECARN CC(C)Nc1cc(NCCO)c(N)c2c1C(=O)c1ccccc1C2=O ZINC000005452411 201651627 /nfs/dbraw/zinc/65/16/27/201651627.db2.gz ZTFVDWWKQVZSJF-UHFFFAOYSA-N 0 0 339.395 2.269 50 10 EECARN CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1cccs1 ZINC000013800156 276186776 /nfs/dbraw/zinc/18/67/76/276186776.db2.gz XJRANQXIHUQTAW-ZROIWOOFSA-N 0 0 347.421 2.202 50 10 EECARN CCOc1ccc2ccccc2c1C=C1C(=O)NC(=S)N(C)C1=O ZINC000000478871 462565408 /nfs/dbraw/zinc/56/54/08/462565408.db2.gz OSWPNBLXQMHTSF-GXDHUFHOSA-N 0 0 340.404 2.495 50 10 EECARN C/C=C/COC(=O)C1C(C)=NC(=O)N[C@H]1c1ccc(N(C)C)cc1 ZINC000004044814 462626156 /nfs/dbraw/zinc/62/61/56/462626156.db2.gz KPKYTNLSBLXVJL-JFDDCEBESA-N 0 0 329.400 2.500 50 10 EECARN CCC1=NN2C(=NC(=O)/C(=C/c3ccc4c(c3)OCO4)C2=N)S1 ZINC000004613953 462635303 /nfs/dbraw/zinc/63/53/03/462635303.db2.gz MHDDCOQKVWSDNH-WTKXWPBNSA-N 0 0 328.353 2.444 50 10 EECARN CN1CCc2c(sc3c2C(=O)N[C@H](c2ccc(O)cc2O)N3)C1 ZINC000004905840 462641369 /nfs/dbraw/zinc/64/13/69/462641369.db2.gz PTLNTCXVHDDESR-AWEZNQCLSA-N 0 0 331.397 2.001 50 10 EECARN COC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3 ZINC000013424417 462893407 /nfs/dbraw/zinc/89/34/07/462893407.db2.gz AMWRPNOWRYPLHK-UHFFFAOYSA-N 0 0 347.440 2.381 50 10 EECARN COc1ccc(N2CCN(C(=O)c3cc(C4CC4)n[nH]3)CC2)cc1 ZINC000015680552 462960104 /nfs/dbraw/zinc/96/01/04/462960104.db2.gz ZERUQZFJHUEMEL-UHFFFAOYSA-N 0 0 326.400 2.258 50 10 EECARN CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCc1ccncc1 ZINC000100149137 463372366 /nfs/dbraw/zinc/37/23/66/463372366.db2.gz QTFGTRJNAOQOLR-LFIBNONCSA-N 0 0 337.339 2.386 50 10 EECARN COc1ccc(N2N=C(C)C(=C(C)NCCc3c[nH]cn3)C2=O)cc1 ZINC000100422688 463373966 /nfs/dbraw/zinc/37/39/66/463373966.db2.gz FCHBUHQUCDLNMI-ATVHPVEESA-N 0 0 339.399 2.247 50 10 EECARN CC(C)C12CN3CC(C(C)C)(CN(C1)C3c1ccc(O)c(O)c1)C2O ZINC000019323689 278706493 /nfs/dbraw/zinc/70/64/93/278706493.db2.gz IUYOBBCPRWNXCF-UHFFFAOYSA-N 0 0 346.471 2.387 50 10 biogenic EECARN COc1ccccc1C(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000013668597 462898598 /nfs/dbraw/zinc/89/85/98/462898598.db2.gz CAQHUVIQACLPQU-UHFFFAOYSA-N 0 0 326.396 2.462 50 10 EECARN CN(C)c1ccc(CNC(=O)N[C@@H]2CCCc3c2cnn3C)cc1 ZINC000031730964 202207908 /nfs/dbraw/zinc/20/79/08/202207908.db2.gz JNCFIRLMEUXNON-MRXNPFEDSA-N 0 0 327.432 2.363 50 10 EECARN CCOC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCC3 ZINC000000522425 276447800 /nfs/dbraw/zinc/44/78/00/276447800.db2.gz ZOOLZEWFARNRQV-UHFFFAOYSA-N 0 0 347.440 2.381 50 10 EECARN Cc1ccc(/C=C2\C(C)=NN(c3ccc(S(N)(=O)=O)cc3)C2=O)o1 ZINC000006034138 280754118 /nfs/dbraw/zinc/75/41/18/280754118.db2.gz ZJUKYPAAYFFLHR-OQLLNIDSSA-N 0 0 345.380 2.042 50 10 EECARN COc1c2occc2c(OC)c(C2=C[C@@](O)(C(F)(F)F)NN2)c1O ZINC000000236335 462550250 /nfs/dbraw/zinc/55/02/50/462550250.db2.gz RKALQAMBSLPRRO-CYBMUJFWSA-N 0 0 346.261 2.104 50 10 biogenic EECARN CCCCCCNC=C1C(=O)NC(=S)N(Cc2ccccc2)C1=O ZINC000002391898 462592868 /nfs/dbraw/zinc/59/28/68/462592868.db2.gz QTYKCOAZVXDAQM-NTCAYCPXSA-N 0 0 345.468 2.484 50 10 EECARN CCC(=O)OCC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000004979234 462642014 /nfs/dbraw/zinc/64/20/14/462642014.db2.gz YOASYYWJBWJZLK-UHFFFAOYSA-N 0 0 337.331 2.354 50 10 EECARN CN1C(=O)/C(=C\c2ccc(-c3ccc(F)cc3)o2)C(=O)NC1=S ZINC000006001711 462674864 /nfs/dbraw/zinc/67/48/64/462674864.db2.gz ZBMNRXPZRFMSBG-WQLSENKSSA-N 0 0 330.340 2.342 50 10 EECARN CCOc1ccccc1/C=C1\SC(=S)N(CC(=O)OC)C1=O ZINC000013532405 462894291 /nfs/dbraw/zinc/89/42/91/462894291.db2.gz SYKSFVRXLWOSCE-WQLSENKSSA-N 0 0 337.422 2.460 50 10 EECARN COc1cccc(/C=C2\SC(N3C[C@@H](C)O[C@H](C)C3)=NC2=O)c1O ZINC000013942837 462906768 /nfs/dbraw/zinc/90/67/68/462906768.db2.gz IYDVHYBSQWPNII-QOWMEECXSA-N 0 0 348.424 2.480 50 10 EECARN CCN1CCN(C2=NC(=O)/C(=C/c3ccccc3OC)S2)CC1 ZINC000019842492 202023396 /nfs/dbraw/zinc/02/33/96/202023396.db2.gz BQLKJYKKPCYPLL-QINSGFPZSA-N 0 0 331.441 2.303 50 10 EECARN COc1ccc(N2CCN(S(=O)(=O)c3cccs3)CC2)cc1 ZINC000000103785 462542485 /nfs/dbraw/zinc/54/24/85/462542485.db2.gz CTWQTDXATASNGZ-UHFFFAOYSA-N 0 0 338.454 2.268 50 10 EECARN O=C1N=C(NS(=O)(=O)c2ccccc2)S/C1=C/c1ccco1 ZINC000005684302 462666664 /nfs/dbraw/zinc/66/66/64/462666664.db2.gz TZJJIVFOMJBVAR-FMIVXFBMSA-N 0 0 334.378 2.228 50 10 EECARN CC(=O)c1ccc(S(=O)(=O)NCc2ccc(N(C)C)cc2)cc1 ZINC000007908313 462756378 /nfs/dbraw/zinc/75/63/78/462756378.db2.gz MGMGSOOZRGEKHB-UHFFFAOYSA-N 0 0 332.425 2.434 50 10 EECARN COc1cc(/C=C2\SC(N3CCCC3)=NC2=O)cc(OC)c1O ZINC000008569666 462789799 /nfs/dbraw/zinc/78/97/99/462789799.db2.gz DUYSFDKPWWKFLH-LCYFTJDESA-N 0 0 334.397 2.476 50 10 EECARN COc1cccc(C(=O)NC2=N[C@H](c3ccccc3F)CC(=O)N2)c1 ZINC000020135513 202032894 /nfs/dbraw/zinc/03/28/94/202032894.db2.gz YGRAIPPZDDLBGU-HNNXBMFYSA-N 0 0 341.342 2.181 50 10 EECARN COCCCNC(C)=C1C(C)=NN(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000006420548 201681202 /nfs/dbraw/zinc/68/12/02/201681202.db2.gz JYFMFVIGIHKSOY-RVDMUPIBSA-N 0 0 332.360 2.217 50 10 EECARN CN(Cc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccccc1 ZINC000012534623 207166134 /nfs/dbraw/zinc/16/61/34/207166134.db2.gz RVHHJNMFPHZYKO-UHFFFAOYSA-N 0 0 346.452 2.344 50 10 EECARN CC1(C)OC(=O)C(=CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)O1 ZINC000001382427 462580145 /nfs/dbraw/zinc/58/01/45/462580145.db2.gz AYNPEZMGOUFAJL-UHFFFAOYSA-N 0 0 343.257 2.155 50 10 EECARN CCOC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1ccc(N(C)C)cc1 ZINC000013124443 462886084 /nfs/dbraw/zinc/88/60/84/462886084.db2.gz ZJQSYMCEKYUWQZ-OAHLLOKOSA-N 0 0 327.388 2.196 50 10 EECARN COc1ccc2[nH]c(=NC=C3C(=O)OC(C)(C)OC3=O)sc2c1 ZINC000013999631 462907683 /nfs/dbraw/zinc/90/76/83/462907683.db2.gz RTXSNEZTYONXIY-UHFFFAOYSA-N 0 0 334.353 2.437 50 10 EECARN Cc1ccc(C(=O)NC2=N[C@H](c3ccccc3F)CC(=O)N2)cc1 ZINC000015679116 462960033 /nfs/dbraw/zinc/96/00/33/462960033.db2.gz CTIOXJCVAVKNLR-HNNXBMFYSA-N 0 0 325.343 2.481 50 10 EECARN CN(C)c1ccc([C@@H](CNC(=O)c2ccco2)N2CCOCC2)cc1 ZINC000020603953 202050065 /nfs/dbraw/zinc/05/00/65/202050065.db2.gz BRYRSPXEGOZIIY-QGZVFWFLSA-N 0 0 343.427 2.149 50 10 EECARN CCOc1ccccc1[C@@H]1CC(=O)NC(NC(=O)c2ccccc2)=N1 ZINC000020924787 202058030 /nfs/dbraw/zinc/05/80/30/202058030.db2.gz LMXDUYHQDWMDSO-HNNXBMFYSA-N 0 0 337.379 2.432 50 10 EECARN CN1C(=O)C(=Cc2cccn2-c2ccccc2)C(=O)N(C)C1=S ZINC000000564272 462570271 /nfs/dbraw/zinc/57/02/71/462570271.db2.gz HQOXSOYHKFWHQF-UHFFFAOYSA-N 0 0 325.393 2.076 50 10 EECARN O=C1Nc2ccccc2/C1=C1/SC(=S)N(C[C@H]2CCCO2)C1=O ZINC000001220131 462578195 /nfs/dbraw/zinc/57/81/95/462578195.db2.gz JXHKAFWUUUPKKJ-MMZVIXLHSA-N 0 0 346.433 2.389 50 10 EECARN O=C(NN1C(=O)/C(=C/c2cccnc2)SC1=S)c1cccnc1 ZINC000013228297 462888429 /nfs/dbraw/zinc/88/84/29/462888429.db2.gz GWTCCPYRIPWOGP-GHXNOFRVSA-N 0 0 342.405 2.023 50 10 EECARN Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1-c1cccc(C)c1 ZINC000013550252 462895388 /nfs/dbraw/zinc/89/53/88/462895388.db2.gz RSQWCNMSMAPTQC-UHFFFAOYSA-N 0 0 339.420 2.317 50 10 EECARN Cc1cccc(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)n1 ZINC000026404890 463162533 /nfs/dbraw/zinc/16/25/33/463162533.db2.gz CQNGAYPBFQGJGJ-UHFFFAOYSA-N 0 0 325.412 2.499 50 10 EECARN CC[C@@H](C)N1C(=O)C(=CN[C@H](C)c2ccccc2)C(=O)NC1=S ZINC000097969278 463366950 /nfs/dbraw/zinc/36/69/50/463366950.db2.gz KTLGVBLLQAZAKD-ZNOAOOIOSA-N 0 0 331.441 2.263 50 10 EECARN COc1cccc(C(=O)NC2=N[C@H](c3ccc(C)cc3)CC(=O)N2)c1 ZINC000020135696 202032875 /nfs/dbraw/zinc/03/28/75/202032875.db2.gz RLZWDENUXIJBCH-INIZCTEOSA-N 0 0 337.379 2.351 50 10 EECARN CCOC(=O)c1cnc2c(/N=N/c3ccccc3)c(N)nn2c1N ZINC000101869422 204024533 /nfs/dbraw/zinc/02/45/33/204024533.db2.gz PDIAEKUQDRSQIV-FMQUCBEESA-N 0 0 325.332 2.486 50 10 EECARN Cc1cc(N2CCCC2)ccc1C=C1C(=O)N(C)C(=S)N(C)C1=O ZINC000000573797 462571196 /nfs/dbraw/zinc/57/11/96/462571196.db2.gz JVEFSOROWYYGBN-UHFFFAOYSA-N 0 0 343.452 2.194 50 10 EECARN CSCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(N(C)C)cc1 ZINC000004117257 462627897 /nfs/dbraw/zinc/62/78/97/462627897.db2.gz ROHVJZDXKBIGSU-OAHLLOKOSA-N 0 0 349.456 2.287 50 10 EECARN CC(=O)N(C(C)=O)N1C(=O)/C(=C/c2cccc(F)c2)SC1=S ZINC000004106692 462628050 /nfs/dbraw/zinc/62/80/50/462628050.db2.gz CNHILOQQQWBQSW-GHXNOFRVSA-N 0 0 338.385 2.337 50 10 EECARN O=C(O[C@H]1CCOC1=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1 ZINC000004563054 462633978 /nfs/dbraw/zinc/63/39/78/462633978.db2.gz PPJCTGYMHDZVNS-HNNXBMFYSA-N 0 0 338.315 2.225 50 10 EECARN CC(=O)NN1C(=O)/C(=C\c2ccc(Br)o2)SC1=S ZINC000004860698 462639314 /nfs/dbraw/zinc/63/93/14/462639314.db2.gz TXLJNTGPMJQXJR-QPJJXVBHSA-N 0 0 347.215 2.294 50 10 EECARN O=C(Cc1ccc(F)cc1)N1CCN(C(=O)C2=CC(=O)CS2)CC1 ZINC000101072784 463376677 /nfs/dbraw/zinc/37/66/77/463376677.db2.gz CQLFOQGXQSADJQ-UHFFFAOYSA-N 0 0 348.399 2.120 50 10 EECARN Cc1cc(C(=O)N[C@@H]2C=CS(=O)(=O)C2)c(C)n1-c1ccccc1 ZINC000215363003 241123723 /nfs/dbraw/zinc/12/37/23/241123723.db2.gz XGMPFIBRYXRYGY-CQSZACIVSA-N 0 0 330.409 2.135 50 10 EECARN CCOC(=O)CN1C(=O)S/C(=C\c2ccc(N(C)C)cc2)C1=O ZINC000001140125 201499225 /nfs/dbraw/zinc/49/92/25/201499225.db2.gz PTDVALOQJMISHZ-LCYFTJDESA-N 0 0 334.397 2.352 50 10 EECARN CN1c2ccccc2/C(=C2\CC(=O)N(CCc3ccccc3)C2=O)C1=O ZINC000013655883 277216953 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CCS(=O)(=O)c1ccccc1C(=O)NCc1ccc(N(C)C)cc1 ZINC000015832827 211857523 /nfs/dbraw/zinc/85/75/23/211857523.db2.gz MAYDVWBCMYWNFX-UHFFFAOYSA-N 0 0 346.452 2.476 50 10 EECARN Cc1c(C=C2C(=O)N(C)C(=S)N(C)C2=O)c2ccccc2n1C ZINC000000105191 462542460 /nfs/dbraw/zinc/54/24/60/462542460.db2.gz SJVBFMOXDDVJQJ-UHFFFAOYSA-N 0 0 327.409 2.085 50 10 EECARN CCN1C(=O)C(=Cc2cc(OC)ccc2OC)C(=O)N(CC)C1=S ZINC000000500058 462568203 /nfs/dbraw/zinc/56/82/03/462568203.db2.gz VLXGBJRTFWDWJG-UHFFFAOYSA-N 0 0 348.424 2.083 50 10 EECARN COc1ccc(OC)c(/C=C2\C(=N)N3N=C(C)SC3=NC2=O)c1 ZINC000004550737 462634518 /nfs/dbraw/zinc/63/45/18/462634518.db2.gz GQWQYAYGCNCWFN-ZQJZDCJSSA-N 0 0 330.369 2.343 50 10 EECARN CN(C)c1ccc(CNC(=O)NC[C@H](O)c2ccccc2F)cc1 ZINC000032826202 463397352 /nfs/dbraw/zinc/39/73/52/463397352.db2.gz LPNLCYSRTSYBIK-KRWDZBQOSA-N 0 0 331.391 2.425 50 10 EECARN COCCN1C[C@@H](Cc2ccc(Oc3ccc(N)cn3)cc2)CC1=O ZINC000252484360 464962086 /nfs/dbraw/zinc/96/20/86/464962086.db2.gz FUUGVJIQVRJSQF-HNNXBMFYSA-N 0 0 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CN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1nccnc1N ZINC000010309164 462817697 /nfs/dbraw/zinc/81/76/97/462817697.db2.gz FHZNQUDXRHDJPN-UHFFFAOYSA-N 0 0 325.416 2.321 50 10 EECARN CC(C)(C)O[C@H]1C[C@H](O)Cc2c(O)c3c(O)ccc(O)c3c(O)c21 ZINC000004568179 210222945 /nfs/dbraw/zinc/22/29/45/210222945.db2.gz QQRYTCXQPCBFMP-PNZRWIHMSA-N 0 0 334.368 2.048 50 10 EECARN CN(C)c1ccc([C@@H](CNC(=O)C(C)(C)C)N2CCOCC2)cc1 ZINC000020603936 212152708 /nfs/dbraw/zinc/15/27/08/212152708.db2.gz LVZCTALVYPZJKG-QGZVFWFLSA-N 0 0 333.476 2.288 50 10 EECARN O=C(CN1CCCC1)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000007786198 258053271 /nfs/dbraw/zinc/05/32/71/258053271.db2.gz LFOMJZPLUQFNBN-UHFFFAOYSA-N 0 0 334.375 2.496 50 10 EECARN COc1ccc(N2CCN(C(=O)C3CCCC3)CC2)c([N+](=O)[O-])c1 ZINC000004710033 277909026 /nfs/dbraw/zinc/90/90/26/277909026.db2.gz IXJIYROTDNXQGQ-UHFFFAOYSA-N 0 0 333.388 2.442 50 10 EECARN CN(C)c1ccc(/C=C2\C(=O)NCC(=O)N2Cc2ccccc2)cc1 ZINC000001389713 462581359 /nfs/dbraw/zinc/58/13/59/462581359.db2.gz PKYCLKROCJHITC-LDADJPATSA-N 0 0 335.407 2.252 50 10 EECARN O=C(NC[C@@H]1CCCO1)c1nc(-c2ccc(-n3cccc3)cc2)no1 ZINC000001432163 462582774 /nfs/dbraw/zinc/58/27/74/462582774.db2.gz AIABRDKEFPAHNH-HNNXBMFYSA-N 0 0 338.367 2.436 50 10 EECARN O=C1/C(=C/c2cccnc2)SC(=S)N1C1=C[C@H]2OCO[C@H]2C=C1 ZINC000026771496 463171524 /nfs/dbraw/zinc/17/15/24/463171524.db2.gz PXMBMNUNRHBUDY-IUBKPTGXSA-N 0 0 344.417 2.478 50 10 EECARN CC[C@@H](C)N1C(=O)C(=CN[C@H](C)c2ccccc2)C(=O)NC1=S ZINC000020332231 212119285 /nfs/dbraw/zinc/11/92/85/212119285.db2.gz KTLGVBLLQAZAKD-QUVKRXKVSA-N 0 0 331.441 2.263 50 10 EECARN COc1ccc2c(c1)CCCN2Cc1nn2c(nc(C)cc2=O)s1 ZINC000022015451 463043817 /nfs/dbraw/zinc/04/38/17/463043817.db2.gz XWOMTEHCCLOQRB-UHFFFAOYSA-N 0 0 342.424 2.421 50 10 EECARN Cc1oc2c(c1C(=O)NC[C@H]1CCCO1)C(=O)c1ccccc1C2=O ZINC000000079314 462541441 /nfs/dbraw/zinc/54/14/41/462541441.db2.gz UQPPEIMDIHYWRS-LLVKDONJSA-N 0 0 339.347 2.272 50 10 EECARN CC(=O)NN1C(=O)/C(=C2\Sc3ccccc3N2C)SC1=S ZINC000002067928 462588806 /nfs/dbraw/zinc/58/88/06/462588806.db2.gz QWQIJHLDASHREP-ZRDIBKRKSA-N 0 0 337.451 2.309 50 10 EECARN O=C1NC(=S)NC(=O)C1=CNc1ccc(Nc2ccccc2)cc1 ZINC000006424054 462685812 /nfs/dbraw/zinc/68/58/12/462685812.db2.gz WPHLSZPVQQPTRN-UHFFFAOYSA-N 0 0 338.392 2.257 50 10 EECARN CN(C)c1ccc(/C=C2\SC(=O)N(CN3CCOCC3)C2=O)cc1 ZINC000033304138 463421453 /nfs/dbraw/zinc/42/14/53/463421453.db2.gz BGIGADXZYOGTEN-PTNGSMBKSA-N 0 0 347.440 2.079 50 10 EECARN COc1ccc(N2CCN(C(=O)[C@@H]3CSCN3C)CC2(C)C)cc1 ZINC000095389123 218320446 /nfs/dbraw/zinc/32/04/46/218320446.db2.gz HWRZAQMFTKNCQA-INIZCTEOSA-N 0 0 349.500 2.127 50 10 EECARN O=C1/C(=C/[C@H]2CC=CCC2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 ZINC000004808375 296312394 /nfs/dbraw/zinc/31/23/94/296312394.db2.gz VBZDNIQQRWGYJF-JNBVNVQXSA-N 0 0 343.495 2.274 50 10 EECARN CCOc1ccc(/C=C2/SC(N3CCOCC3)=NC2=O)cc1OC ZINC000000373576 462557101 /nfs/dbraw/zinc/55/71/01/462557101.db2.gz ZWYFYCLQWBXNDS-RVDMUPIBSA-N 0 0 348.424 2.396 50 10 EECARN COc1c2occc2c(OC)c(C2=C[C@](O)(C(F)(F)F)NN2)c1O ZINC000000236330 462549958 /nfs/dbraw/zinc/54/99/58/462549958.db2.gz RKALQAMBSLPRRO-ZDUSSCGKSA-N 0 0 346.261 2.104 50 10 biogenic EECARN COCCCN1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S ZINC000013370592 462891303 /nfs/dbraw/zinc/89/13/03/462891303.db2.gz IFLGIMALYVBQOZ-QXMHVHEDSA-N 0 0 334.422 2.247 50 10 EECARN CN(C)c1ccc(/C=c2\sc3nnc(-c4ccccc4)n3c2=O)cc1 ZINC000013713714 462901225 /nfs/dbraw/zinc/90/12/25/462901225.db2.gz FEEYIYJPKNMJLX-VBKFSLOCSA-N 0 0 348.431 2.432 50 10 EECARN CN(C)c1ccc(CNC(=O)CCCNC(=O)c2ccco2)cc1 ZINC000018215248 211989846 /nfs/dbraw/zinc/98/98/46/211989846.db2.gz KOBXQWOJJSTBAM-UHFFFAOYSA-N 0 0 329.400 2.172 50 10 EECARN COCCCN1C(=O)/C(=C2\c3ccccc3N(C)C2=O)SC1=S ZINC000002682483 462598987 /nfs/dbraw/zinc/59/89/87/462598987.db2.gz GERXQSHTKAFBQU-SEYXRHQNSA-N 0 0 348.449 2.271 50 10 EECARN COC(=O)c1ccccc1NC(=O)[C@@]12CC[C@@](C)(C(=O)C1=O)C2(C)C ZINC000006624220 462693656 /nfs/dbraw/zinc/69/36/56/462693656.db2.gz UEQXUPOXKONLOJ-RBUKOAKNSA-N 0 0 343.379 2.376 50 10 biogenic EECARN COCCN1C(=O)/C(=C\c2ccc(C(=O)OC)cc2)SC1=S ZINC000006581399 1205524975 /nfs/dbraw/zinc/52/49/75/1205524975.db2.gz COPCQAPQZODWLN-FMIVXFBMSA-N 0 0 337.422 2.321 50 10 EECARN CN(C)c1ccc(CN(C)C(=O)c2ccc(CNC(N)=O)cc2)cc1 ZINC000023744527 212393787 /nfs/dbraw/zinc/39/37/87/212393787.db2.gz LYORGMCFUFQBIZ-UHFFFAOYSA-N 0 0 340.427 2.193 50 10 EECARN CN1CCN(/C=C2/SC(=S)N(CCc3ccccc3)C2=O)CC1 ZINC000020647561 212160506 /nfs/dbraw/zinc/16/05/06/212160506.db2.gz RGYSROQVLUBCIH-FYWRMAATSA-N 0 0 347.509 2.178 50 10 EECARN CCOc1ccc(/C=C2\SC(N3CCOCC3)=NC2=O)cc1OC ZINC000013424023 211556368 /nfs/dbraw/zinc/55/63/68/211556368.db2.gz ZWYFYCLQWBXNDS-PTNGSMBKSA-N 0 0 348.424 2.396 50 10 EECARN O=C1/C(=C/c2ccccc2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 ZINC000002066008 280247080 /nfs/dbraw/zinc/24/70/80/280247080.db2.gz DFAPKTUAYLACDN-LCFDYFRESA-N 0 0 339.463 2.075 50 10 EECARN O=C1/C(=C/[C@@H]2CC=CCC2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 ZINC000004808376 280247149 /nfs/dbraw/zinc/24/71/49/280247149.db2.gz VBZDNIQQRWGYJF-IESZJLAKSA-N 0 0 343.495 2.274 50 10 EECARN Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1-c1cccnc1 ZINC000000379643 462558016 /nfs/dbraw/zinc/55/80/16/462558016.db2.gz OAPGFKJDKJUOBP-UHFFFAOYSA-N 0 0 326.381 2.244 50 10 EECARN CCCN1C(=O)/C(=C\c2ccc(O)c(OC)c2)C(C(=O)OC)=C1C ZINC000000574471 462570946 /nfs/dbraw/zinc/57/09/46/462570946.db2.gz KDHOKIGBPIUCBU-LCYFTJDESA-N 0 0 331.368 2.483 50 10 EECARN COc1ccc(N2CCN(C(=O)c3c(Cl)cnn3C)CC2)cc1 ZINC000006715593 462699689 /nfs/dbraw/zinc/69/96/89/462699689.db2.gz SBLMLAWAXVQANP-UHFFFAOYSA-N 0 0 334.807 2.045 50 10 EECARN CCN(CC)S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000004084182 210116869 /nfs/dbraw/zinc/11/68/69/210116869.db2.gz NORLRRLGRGZCIC-UHFFFAOYSA-N 0 0 343.404 2.493 50 10 EECARN CC[NH+](CC)Cc1c([O-])ccc2c(C)c(CC(=O)OC)c(=O)oc21 ZINC000005047475 210374314 /nfs/dbraw/zinc/37/43/14/210374314.db2.gz UEVBZABNKFGAJA-UHFFFAOYSA-N 0 0 333.384 2.364 50 10 aggregator EECARN CN1c2ccccc2/C(=C2\CC(=O)N(Cc3ccccc3)C2=O)C1=O ZINC000009486362 277216930 /nfs/dbraw/zinc/21/69/30/277216930.db2.gz IVMCNSSJOOLLFR-SDXDJHTJSA-N 0 0 332.359 2.376 50 10 EECARN CCN1C(=O)/C(=C/c2ccc(OS(C)(=O)=O)cc2)SC1=S ZINC000003003234 462608709 /nfs/dbraw/zinc/60/87/09/462608709.db2.gz BWCCOOULHBQKAX-FLIBITNWSA-N 0 0 343.451 2.246 50 10 EECARN Cc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)n1Cc1ccco1 ZINC000014181209 462915638 /nfs/dbraw/zinc/91/56/38/462915638.db2.gz FTMMZAKLXVNIPN-UHFFFAOYSA-N 0 0 341.367 2.180 50 10 EECARN CCn1ncnc1CN1CCN(c2ccc(OC)cc2)C(C)(C)C1 ZINC000214973763 464106067 /nfs/dbraw/zinc/10/60/67/464106067.db2.gz HIXCAEZFXQHLSE-UHFFFAOYSA-N 0 0 329.448 2.407 50 10 EECARN CCOc1ccc(NC=C2C(=O)NC(=S)N([C@@H](C)CC)C2=O)cc1 ZINC000009359396 211072794 /nfs/dbraw/zinc/07/27/94/211072794.db2.gz VBMPSMMXPIZFGM-HKLRHMNMSA-N 0 0 347.440 2.423 50 10 EECARN CN(C)c1ccc(/C=c2\sc3nc(-c4ccco4)nn3c2=O)cc1 ZINC000016735399 276881477 /nfs/dbraw/zinc/88/14/77/276881477.db2.gz PRTMZXIHNHIJOX-UVTDQMKNSA-N 0 0 338.392 2.025 50 10 EECARN COc1cccc2c1C(=O)c1ccc3c(c1C2=O)C(=O)C[C@](C)(O)C3 ZINC000006067381 278025558 /nfs/dbraw/zinc/02/55/58/278025558.db2.gz XZLGWJORNHETKI-HXUWFJFHSA-N 0 0 336.343 2.351 50 10 biogenic,in-vitro EECARN COC(=O)[C@H](C)N1C(=O)/C(=C/c2ccccc2OC)SC1=S ZINC000001276973 462579026 /nfs/dbraw/zinc/57/90/26/462579026.db2.gz HMEAVMYQSSWINZ-RILYUOAZSA-N 0 0 337.422 2.458 50 10 EECARN C[C@@H](NCc1ccc(N2CCOCC2)cc1)c1nnc2ccccn21 ZINC000015593732 462957588 /nfs/dbraw/zinc/95/75/88/462957588.db2.gz HDYDERFDXBAYHL-OAHLLOKOSA-N 0 0 337.427 2.417 50 10 EECARN COc1ccc(N2CCN(C(=O)c3cc(C)n[nH]3)CC2(C)C)cc1 ZINC000077438330 462984938 /nfs/dbraw/zinc/98/49/38/462984938.db2.gz BWYDEMAJAACOJP-UHFFFAOYSA-N 0 0 328.416 2.468 50 10 EECARN COc1cccc(/C=C2\SC(N3C[C@@H](C)O[C@@H](C)C3)=NC2=O)c1O ZINC000018105457 463005816 /nfs/dbraw/zinc/00/58/16/463005816.db2.gz IYDVHYBSQWPNII-FGLUKDLVSA-N 0 0 348.424 2.480 50 10 EECARN CCC12CN3CC(CC)(CN(C1)C3c1cccc(OC)c1O)C2=O ZINC000019323497 463015772 /nfs/dbraw/zinc/01/57/72/463015772.db2.gz NODXYYBOFCJSPB-UHFFFAOYSA-N 0 0 330.428 2.406 50 10 biogenic EECARN COc1ccc(CC(=O)NCc2ccc(N3CCOCC3)cc2)cc1 ZINC000020351429 463025859 /nfs/dbraw/zinc/02/58/59/463025859.db2.gz RJEJJWRXLVIJAM-UHFFFAOYSA-N 0 0 340.423 2.391 50 10 EECARN COCCN1C(=O)/C(=C/c2ccc(C(=O)OC)cc2)SC1=S ZINC000002946699 209944903 /nfs/dbraw/zinc/94/49/03/209944903.db2.gz COPCQAPQZODWLN-XFXZXTDPSA-N 0 0 337.422 2.321 50 10 EECARN NC(=O)[C@H]1CCCN(c2cccc3c2C(=O)c2ccccc2C3=O)C1 ZINC000004030414 283348967 /nfs/dbraw/zinc/34/89/67/283348967.db2.gz YNHMOFQAFZLZCS-LBPRGKRZSA-N 0 0 334.375 2.164 50 10 EECARN COCCCN1C(=O)/C(=C/c2ccc(O)cc2)C(C(=O)OC)=C1C ZINC000004859813 277205958 /nfs/dbraw/zinc/20/59/58/277205958.db2.gz IQLFYCIMAZIPLU-RVDMUPIBSA-N 0 0 331.368 2.101 50 10 EECARN COc1cc(/C=C2/SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)ccc1O ZINC000004548844 462633793 /nfs/dbraw/zinc/63/37/93/462633793.db2.gz WVOLKABMBHCACY-HUMSFLDHSA-N 0 0 348.424 2.480 50 10 EECARN Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(O)cc3)C2=O)c1 ZINC000004797332 462638356 /nfs/dbraw/zinc/63/83/56/462638356.db2.gz MHEJBUJUEUXROC-GDNBJRDFSA-N 0 0 337.335 2.279 50 10 EECARN Cn1cc(/C=C2\SC(N3CCOCC3)=NC2=O)c2ccccc21 ZINC000013511787 462894644 /nfs/dbraw/zinc/89/46/44/462894644.db2.gz VXJXFQHAQUSADA-GDNBJRDFSA-N 0 0 327.409 2.481 50 10 EECARN CC(=O)N1c2ccccc2C[C@@H]1C(=O)NCc1ccc(N(C)C)cc1 ZINC000015773361 462961802 /nfs/dbraw/zinc/96/18/02/462961802.db2.gz NNOPMHFYHBUYHJ-LJQANCHMSA-N 0 0 337.423 2.347 50 10 EECARN COCCN1C[C@H](Cc2ccc(Oc3ccc(N)cn3)cc2)CC1=O ZINC000252484361 464961878 /nfs/dbraw/zinc/96/18/78/464961878.db2.gz FUUGVJIQVRJSQF-OAHLLOKOSA-N 0 0 341.411 2.494 50 10 EECARN CCC[NH+]=C(C)C1=C([O-])N(c2ccc(F)cc2)NC1=CC(=O)OC ZINC000004999627 210356314 /nfs/dbraw/zinc/35/63/14/210356314.db2.gz FTCDLNSKRKQCBG-WJDWOHSUSA-N 0 0 333.363 2.365 50 10 EECARN COc1ccc(N2CCN(CC(=O)Nc3ccccc3)CC2)cc1 ZINC000055561934 536694587 /nfs/dbraw/zinc/69/45/87/536694587.db2.gz BGNMWGFQJCOAGU-UHFFFAOYSA-N 0 0 325.412 2.456 50 10 EECARN C[C@@H](NC=C1C(=O)N(C)C(=O)N(C)C1=O)C12CC3CC(CC(C3)C1)C2 ZINC000020790002 278337214 /nfs/dbraw/zinc/33/72/14/278337214.db2.gz PDHFEUHROFJSSL-UZNLNLPZSA-N 0 0 345.443 2.115 50 10 EECARN O=C1C[C@H](c2ccc(O)c(O)c2)c2cnn(Cc3ccco3)c2N1 ZINC000085412580 462544857 /nfs/dbraw/zinc/54/48/57/462544857.db2.gz JOFZTNBZADYPMH-GFCCVEGCSA-N 0 0 325.324 2.410 50 10 EECARN O=C1[N-]C(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C/c1ccc(O)cc1 ZINC000002277275 462590883 /nfs/dbraw/zinc/59/08/83/462590883.db2.gz QSEQMXXBAUHIOR-OQLLNIDSSA-N 0 0 340.310 2.193 50 10 EECARN CC1=NN2C(=NC(=O)/C(=C/c3coc4ccccc4c3=O)C2=N)S1 ZINC000005035157 462643364 /nfs/dbraw/zinc/64/33/64/462643364.db2.gz XDYNBAFBXFWBEN-UPJOTNOKSA-N 0 0 338.348 2.432 50 10 EECARN COCC(=O)Nc1ccc(NC(=O)Cc2ccc(N)cc2)cc1C ZINC001506417501 1114601488 /nfs/dbraw/zinc/60/14/88/1114601488.db2.gz KXRSNLXBTTVWIX-UHFFFAOYSA-N 0 0 327.384 2.343 50 10 EECARN O=C(/C=C/c1ccc(N2CCCCCC2)cc1)N1CCNC(=O)C1 ZINC000009117906 211043145 /nfs/dbraw/zinc/04/31/45/211043145.db2.gz LTLKIRWKIRJLGT-JXMROGBWSA-N 0 0 327.428 2.039 50 10 EECARN CN(C)c1ccc(CNC(=O)CNC(=O)Nc2ccccc2)cc1 ZINC000012561668 462857235 /nfs/dbraw/zinc/85/72/35/462857235.db2.gz JRYGCSCYKLHBNG-UHFFFAOYSA-N 0 0 326.400 2.191 50 10 EECARN C[NH+]1CCN(Cc2c([O-])c(Cl)cc3c4c(c(=O)oc32)CCC4)CC1 ZINC000020149694 463025964 /nfs/dbraw/zinc/02/59/64/463025964.db2.gz BFNXVPPMWRLXJL-UHFFFAOYSA-N 0 0 348.830 2.388 50 10 EECARN CN(C)c1ccc(CNC(=O)N[C@H]2CCCc3c2cnn3C)cc1 ZINC000031730967 463351868 /nfs/dbraw/zinc/35/18/68/463351868.db2.gz JNCFIRLMEUXNON-INIZCTEOSA-N 0 0 327.432 2.363 50 10 EECARN O=C(C1=CC(=O)CS1)N1CCN(c2nc3cccnc3s2)CC1 ZINC000101073228 463376642 /nfs/dbraw/zinc/37/66/42/463376642.db2.gz PCWIUGHKWZVKID-UHFFFAOYSA-N 0 0 346.437 2.421 50 10 EECARN COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)C1=CN(C)C ZINC000004436956 210193940 /nfs/dbraw/zinc/19/39/40/210193940.db2.gz JQHGACRTQZUMGS-MDZDMXLPSA-N 0 0 344.396 2.008 50 10 EECARN CN1c2ccccc2/C(=C2/SC(N3CCCCC3)=NC2=O)C1=O ZINC000000502286 283264520 /nfs/dbraw/zinc/26/45/20/283264520.db2.gz OKNPLNRWOYTVIS-YPKPFQOOSA-N 0 0 327.409 2.489 50 10 EECARN COc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c2ccccc12 ZINC000000037448 277884811 /nfs/dbraw/zinc/88/48/11/277884811.db2.gz IORSFYVMBCAERZ-UHFFFAOYSA-N 0 0 340.404 2.447 50 10 EECARN CC[C@@H](C)Oc1ccc(C=C2C(=O)NC(=S)N(C)C2=O)cc1OC ZINC000000573029 462571013 /nfs/dbraw/zinc/57/10/13/462571013.db2.gz DSNHFSNJHQLOQO-ZDIKFAODSA-N 0 0 348.424 2.129 50 10 EECARN CCOC(=O)c1nnsc1N1CCN(c2ccc(OC)cc2)CC1 ZINC000001417147 462581020 /nfs/dbraw/zinc/58/10/20/462581020.db2.gz CPTNOHOATITOHZ-UHFFFAOYSA-N 0 0 348.428 2.050 50 10 EECARN O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1cc(=O)n(-c2ccccc2)[nH]1 ZINC000001512329 462583802 /nfs/dbraw/zinc/58/38/02/462583802.db2.gz AXLWXJNUICQFGJ-UHFFFAOYSA-N 0 0 338.323 2.004 50 10 EECARN O=C(C[C@@H]1SC(=S)NC1=O)Nc1c(F)c(F)cc(F)c1F ZINC000034926885 213001164 /nfs/dbraw/zinc/00/11/64/213001164.db2.gz WCQUGVJHMGCSEY-YFKPBYRVSA-N 0 0 338.307 2.088 50 10 EECARN COc1ccc(N2CCN(C(=O)CCc3cnn(C)c3)[C@H](C)C2)cc1 ZINC000072470399 216248953 /nfs/dbraw/zinc/24/89/53/216248953.db2.gz SZMNTOZFAQFTKM-OAHLLOKOSA-N 0 0 342.443 2.099 50 10 EECARN O=C(NC[C@@H]1CCCO1)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000012377240 211360384 /nfs/dbraw/zinc/36/03/84/211360384.db2.gz ZDLYLQPXOBEDQA-ZDUSSCGKSA-N 0 0 335.359 2.371 50 10 EECARN O=C(CSc1n[nH]c(-c2ccncc2)n1)c1ccc(O)c(O)c1 ZINC000000285776 462552167 /nfs/dbraw/zinc/55/21/67/462552167.db2.gz RHSSONIQQLWDBH-UHFFFAOYSA-N 0 0 328.353 2.253 50 10 EECARN O=C(CC1CCCC1)N1CCN(Cc2cc3c(cc2O)OCO3)CC1 ZINC000012984358 462879059 /nfs/dbraw/zinc/87/90/59/462879059.db2.gz XMMBPIXBODBSKR-UHFFFAOYSA-N 0 0 346.427 2.345 50 10 EECARN O=C(C1=CC(=O)CS1)N1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000101072627 463376783 /nfs/dbraw/zinc/37/67/83/463376783.db2.gz OIZIPLFBUCEGDG-UHFFFAOYSA-N 0 0 334.372 2.191 50 10 EECARN Cc1cc(NS(=O)(=O)c2ccccc2)ccc1NS(C)(=O)=O ZINC000032759682 463393205 /nfs/dbraw/zinc/39/32/05/463393205.db2.gz RSMBUZBURKBXMK-UHFFFAOYSA-N 0 0 340.426 2.167 50 10 EECARN CCOC(=O)CN1CCCc2cc(/C=C3\SC(=N)NC3=O)ccc21 ZINC001772715460 1296874146 /nfs/dbraw/zinc/87/41/46/1296874146.db2.gz SCZOVDYMLJSXJF-ZROIWOOFSA-N 0 0 345.424 2.141 50 10 EECARN C[C@@H]1O[C@H](Nc2ccc(/N=N\c3ccccc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000252320851 1367315435 /nfs/dbraw/zinc/31/54/35/1367315435.db2.gz XGASUXNFWLJGAS-RTRICRAXSA-N 0 0 343.383 2.341 50 10 EECARN CN(C)c1ccc(CNC(=O)NC[C@H]2COc3ccccc3O2)cc1 ZINC000031729275 212744876 /nfs/dbraw/zinc/74/48/76/212744876.db2.gz IXLYGQXUXONYKG-INIZCTEOSA-N 0 0 341.411 2.392 50 10 EECARN C[C@@H]1Cc2cc(/C=C3\SC(N4CCOCC4)=NC3=O)ccc2O1 ZINC000016810433 211936050 /nfs/dbraw/zinc/93/60/50/211936050.db2.gz LEFDFUUXVVNGRB-MKVLZVNKSA-N 0 0 330.409 2.313 50 10 EECARN CCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)C(C(=O)OC)=C1C ZINC000001163878 462577834 /nfs/dbraw/zinc/57/78/34/462577834.db2.gz FLURTTLSXWXMSX-LCYFTJDESA-N 0 0 331.368 2.396 50 10 EECARN Cc1cccc(C(=O)NC2=N[C@H](c3ccccc3F)CC(=O)N2)c1 ZINC000015679130 462959485 /nfs/dbraw/zinc/95/94/85/462959485.db2.gz RFSHUAWDQFMRQL-HNNXBMFYSA-N 0 0 325.343 2.481 50 10 EECARN O=C(C[C@H]1SC(=S)NC1=O)Nc1c(F)c(F)cc(F)c1F ZINC000034926884 202281462 /nfs/dbraw/zinc/28/14/62/202281462.db2.gz WCQUGVJHMGCSEY-RXMQYKEDSA-N 0 0 338.307 2.088 50 10 EECARN O=C1/C(=C/c2cccnc2)SC(=S)N1C1=C[C@@H]2OCO[C@@H]2C=C1 ZINC000026771493 296312637 /nfs/dbraw/zinc/31/26/37/296312637.db2.gz PXMBMNUNRHBUDY-QWXIZGFTSA-N 0 0 344.417 2.478 50 10 EECARN CCN1C(=O)C(=Cc2ccc(OC)cc2OC)C(=O)N(CC)C1=S ZINC000000066285 462540788 /nfs/dbraw/zinc/54/07/88/462540788.db2.gz SUMARAKJUKLYDP-UHFFFAOYSA-N 0 0 348.424 2.083 50 10 EECARN Cc1cc(-c2csc(N)n2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000007762989 462750020 /nfs/dbraw/zinc/75/00/20/462750020.db2.gz FGZQGICEZGFDOU-UHFFFAOYSA-N 0 0 348.453 2.447 50 10 EECARN CCn1nc(C)c(C(=O)N2CCN(c3ccc(OC)cc3)CC2)c1C ZINC000027983056 463211406 /nfs/dbraw/zinc/21/14/06/463211406.db2.gz ZZVQUQVWZOIUBY-UHFFFAOYSA-N 0 0 342.443 2.491 50 10 EECARN CNn1c2c(c3ccc(OC)c(OC)c3c1=O)C(=O)c1ccccc1-2 ZINC000604404677 469476839 /nfs/dbraw/zinc/47/68/39/469476839.db2.gz IXOPCXHFEYLCEG-UHFFFAOYSA-N 0 0 336.347 2.403 50 10 biogenic EECARN C[C@H]1CN(C2=NC(=O)/C(=C/c3ccc4c(c3)OCO4)S2)C[C@H](C)O1 ZINC000004836796 201620996 /nfs/dbraw/zinc/62/09/96/201620996.db2.gz JPCXTVCADHLXRT-RVCWJPEXSA-N 0 0 346.408 2.495 50 10 EECARN CN(C)c1ccc2c(c1)S(=O)(=O)c1cc(N(C)C)ccc1C2O ZINC000000349646 462556420 /nfs/dbraw/zinc/55/64/20/462556420.db2.gz CKWWQFRQRAQONR-UHFFFAOYSA-N 0 0 332.425 2.047 50 10 EECARN CCCCC12CN3CC(C)(CN(C1)C3c1ccc(O)cc1O)C2=O ZINC000019320121 463015464 /nfs/dbraw/zinc/01/54/64/463015464.db2.gz WYHRZUFKROFQOP-UHFFFAOYSA-N 0 0 330.428 2.493 50 10 biogenic EECARN NC(=O)CN(/N=N/c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 ZINC000100087106 463372047 /nfs/dbraw/zinc/37/20/47/463372047.db2.gz XYMKVTMOAYFVQM-WUKNDPDISA-N 0 0 344.287 2.494 50 10 EECARN CCC(=O)N1N=C2[C@@H]([C@@H]1c1ccc(N(C)C)cc1)N1CCC2CC1 ZINC000019498382 281944460 /nfs/dbraw/zinc/94/44/60/281944460.db2.gz WJARXORPHUSHDW-OALUTQOASA-N 0 0 326.444 2.496 50 10 EECARN CCN(CC)c1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1 ZINC000000192698 462546316 /nfs/dbraw/zinc/54/63/16/462546316.db2.gz RBJJHQQXGDUIMI-UHFFFAOYSA-N 0 0 331.441 2.132 50 10 EECARN CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1ccc3c(c1)OCCO3)C(=O)C2=O ZINC000002140481 462589798 /nfs/dbraw/zinc/58/97/98/462589798.db2.gz TVHUCPYFHSMSDL-MOPGFXCFSA-N 0 0 343.379 2.361 50 10 biogenic EECARN COC(=O)c1ccccc1OC(=O)[C@@]12CC[C@@](C)(C(=O)C1=O)C2(C)C ZINC000006759935 462703188 /nfs/dbraw/zinc/70/31/88/462703188.db2.gz PEPMQQRIPNNVCH-RBUKOAKNSA-N 0 0 344.363 2.343 50 10 EECARN COc1ccc(N(CCC(N)=O)CC(=O)N(C)c2ccccc2)cc1 ZINC000008726590 462793700 /nfs/dbraw/zinc/79/37/00/462793700.db2.gz SZISLVRDLUYEMH-UHFFFAOYSA-N 0 0 341.411 2.040 50 10 EECARN COc1ccc(/C=C2\SC(N3CCOCC3)=NC2=O)c(OC)c1 ZINC000012436565 462853206 /nfs/dbraw/zinc/85/32/06/462853206.db2.gz KAQRNBFEIXEWRO-ZROIWOOFSA-N 0 0 334.397 2.006 50 10 EECARN CC[C@H](C)N1C(=O)C(=CN[C@H](C)c2ccccc2)C(=O)NC1=S ZINC000097969279 463367729 /nfs/dbraw/zinc/36/77/29/463367729.db2.gz KTLGVBLLQAZAKD-OOELYCGDSA-N 0 0 331.441 2.263 50 10 EECARN O=C1/C(=C\[C@H]2CC=CCC2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 ZINC000033409045 463420899 /nfs/dbraw/zinc/42/08/99/463420899.db2.gz VBZDNIQQRWGYJF-UKOINSAQSA-N 0 0 343.495 2.274 50 10 EECARN CC(C)CN1C(=O)C(=CNC2CCCCCCC2)C(=O)NC1=S ZINC000105490550 463454376 /nfs/dbraw/zinc/45/43/76/463454376.db2.gz BEVRCHMVZVGAJK-GXDHUFHOSA-N 0 0 337.489 2.472 50 10 EECARN Oc1ccc([C@H](c2cc3c(cc2O)OCO3)N2CCOCC2)cc1 ZINC000020729604 202054068 /nfs/dbraw/zinc/05/40/68/202054068.db2.gz UFMXOJNUTWKKDC-GOSISDBHSA-N 0 0 329.352 2.248 50 10 EECARN COc1ccc(N2CCN(C(=O)CCc3cnn(C)c3)[C@@H](C)C2)cc1 ZINC000072470401 203229007 /nfs/dbraw/zinc/22/90/07/203229007.db2.gz SZMNTOZFAQFTKM-HNNXBMFYSA-N 0 0 342.443 2.099 50 10 EECARN CC(=O)N1CCN(C2=NC(=O)/C(=C\c3ccccc3Cl)S2)CC1 ZINC000004942561 462640507 /nfs/dbraw/zinc/64/05/07/462640507.db2.gz DLUJKYDHPYAGAC-GXDHUFHOSA-N 0 0 349.843 2.474 50 10 EECARN CC(C)CS(=O)(=O)Nc1ccc(NS(=O)(=O)CC(C)C)cc1 ZINC000005481765 462660696 /nfs/dbraw/zinc/66/06/96/462660696.db2.gz JTQCNGLFSHILIB-UHFFFAOYSA-N 0 0 348.490 2.482 50 10 EECARN Cc1ccc(C)n1-c1ccc(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000008777855 462796584 /nfs/dbraw/zinc/79/65/84/462796584.db2.gz WLTQHHYIEYOBES-QGZVFWFLSA-N 0 0 346.452 2.353 50 10 EECARN Cc1ccsc1/C=C1/SC(N2CCC(C(N)=O)CC2)=NC1=O ZINC000096346689 463236449 /nfs/dbraw/zinc/23/64/49/463236449.db2.gz XSOVKOGCXMQPHF-XYOKQWHBSA-N 0 0 335.454 2.224 50 10 EECARN O=C1/C(=C\c2cccs2)SC(=S)N1CN1CCOCC1 ZINC000019335844 202004499 /nfs/dbraw/zinc/00/44/99/202004499.db2.gz RCGJRKIJTHBYNW-DHZHZOJOSA-N 0 0 326.468 2.239 50 10 EECARN CCN1CCN(C2=NC(=O)/C(=C/c3ccc4c(c3)OCO4)S2)CC1 ZINC000019842091 202023313 /nfs/dbraw/zinc/02/33/13/202023313.db2.gz OVTALRIRJWDNEG-GDNBJRDFSA-N 0 0 345.424 2.023 50 10 EECARN CN(C)c1ccc(CN(C)C(=O)c2ccc3c(c2)OCC(=O)N3)cc1 ZINC000024973182 202124134 /nfs/dbraw/zinc/12/41/34/202124134.db2.gz YLLGRSHOKQOCHD-UHFFFAOYSA-N 0 0 339.395 2.356 50 10 EECARN O=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2ccccc2)cc1 ZINC000000076580 462541116 /nfs/dbraw/zinc/54/11/16/462541116.db2.gz ATOXNHIHPBTBSX-UHFFFAOYSA-N 0 0 338.388 2.180 50 10 EECARN COCCN1C(=O)/C(=C\c2cccc(OC)c2)C(C(=O)OC)=C1C ZINC000004169905 462628997 /nfs/dbraw/zinc/62/89/97/462628997.db2.gz LWRQEOQJWIPCJL-PTNGSMBKSA-N 0 0 331.368 2.014 50 10 EECARN CC[C@H](C)N1C(=O)C(=CN[C@@H](C)c2ccccc2)C(=O)NC1=S ZINC000005625495 462664771 /nfs/dbraw/zinc/66/47/71/462664771.db2.gz KTLGVBLLQAZAKD-XOYZKQBYSA-N 0 0 331.441 2.263 50 10 EECARN COc1cccc(C2N3CC4(C)CN2CC(C(C)C)(C3)C4=O)c1O ZINC000032123993 463366294 /nfs/dbraw/zinc/36/62/94/463366294.db2.gz OXIBIMDJBKFTMB-UHFFFAOYSA-N 0 0 330.428 2.262 50 10 biogenic EECARN COc1ccc2c3ccc(OCC(=O)N(C)C)cc3oc(=O)c2c1 ZINC000000107556 201357227 /nfs/dbraw/zinc/35/72/27/201357227.db2.gz RKGDHKVKKPATNA-UHFFFAOYSA-N 0 0 327.336 2.422 50 10 biogenic EECARN CN(C)c1ccc(/C=c2/sc3nnc(-c4ccccc4)n3c2=O)cc1 ZINC000000521627 201482378 /nfs/dbraw/zinc/48/23/78/201482378.db2.gz FEEYIYJPKNMJLX-FOWTUZBSSA-N 0 0 348.431 2.432 50 10 EECARN CCCn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21 ZINC000005100059 201639327 /nfs/dbraw/zinc/63/93/27/201639327.db2.gz BBDQCSKRVTUDJW-UHFFFAOYSA-N 0 0 325.368 2.485 50 10 EECARN C[C@@H]1CCc2cc(F)ccc2N1C=C1C(=O)N(C)C(=S)N(C)C1=O ZINC000098086678 287819906 /nfs/dbraw/zinc/81/99/06/287819906.db2.gz YXQIRSPGPWWQFI-SNVBAGLBSA-N 0 0 347.415 2.066 50 10 EECARN CCOc1cc(/C=C2/SC(N3CCOCC3)=NC2=O)ccc1O ZINC000000032119 462539912 /nfs/dbraw/zinc/53/99/12/462539912.db2.gz JNHJQDJACJYKJB-GXDHUFHOSA-N 0 0 334.397 2.093 50 10 EECARN CCN1C(=O)/C(=C\c2cccc(OC)c2OC)C(C(=O)OC)=C1C ZINC000000312585 462555046 /nfs/dbraw/zinc/55/50/46/462555046.db2.gz FLMYVOCKJPBFQP-RAXLEYEMSA-N 0 0 331.368 2.396 50 10 EECARN COc1cc(/C=C2/C(=N)N3C(SC)=NSC3=NC2=O)ccc1O ZINC000003894848 462626521 /nfs/dbraw/zinc/62/65/21/462626521.db2.gz AGZSOGKOBZUKJZ-MBCYWTQPSA-N 0 0 348.409 2.340 50 10 EECARN CC1=NN([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1cc(C)cc(C)c1 ZINC000009423325 462802197 /nfs/dbraw/zinc/80/21/97/462802197.db2.gz VHFKZYZRTVMCOQ-WNLSXJKCSA-N 0 0 347.440 2.004 50 10 EECARN CCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1ccccc1O ZINC000014010508 462907708 /nfs/dbraw/zinc/90/77/08/462907708.db2.gz ZAKNHQKMADBSIL-KAMYIIQDSA-N 0 0 331.368 2.101 50 10 EECARN CN(C)c1ccc(CN(C)C(=O)c2cnc3ccccn3c2=O)cc1 ZINC000032900077 202239977 /nfs/dbraw/zinc/23/99/77/202239977.db2.gz QQKPIXGIWJYUND-UHFFFAOYSA-N 0 0 336.395 2.033 50 10 EECARN O=C(C[C@@H]1SC(=S)NC1=O)Nc1ccc(Br)cc1 ZINC000034926769 213001275 /nfs/dbraw/zinc/00/12/75/213001275.db2.gz LAKNDSSREWJBSH-QMMMGPOBSA-N 0 0 345.243 2.294 50 10 EECARN Cc1cc(NC(=O)N(C)Cc2ccc(N3CCOCC3)cc2)no1 ZINC000009596492 462805430 /nfs/dbraw/zinc/80/54/30/462805430.db2.gz BBFVAKGBYSKNOH-UHFFFAOYSA-N 0 0 330.388 2.484 50 10 EECARN Cc1ccc(NC=C2C(=O)NC(=S)N(Cc3ccco3)C2=O)cc1 ZINC000109082988 463632784 /nfs/dbraw/zinc/63/27/84/463632784.db2.gz AZCZOOURMHWUKA-NTEUORMPSA-N 0 0 341.392 2.327 50 10 EECARN Cc1ncc(C(=O)NCc2ccc(N3CCC[C@@H](C)C3)cc2)c(=O)[nH]1 ZINC000091575308 676480445 /nfs/dbraw/zinc/48/04/45/676480445.db2.gz JGAGJQNVZZLVON-CYBMUJFWSA-N 0 0 340.427 2.245 50 10 EECARN CN(C)c1ccc(CNC(=O)[C@H]2CCN(c3ccccc3)C2=O)cc1 ZINC000021642605 202066935 /nfs/dbraw/zinc/06/69/35/202066935.db2.gz YHHADOZRAHIRPA-GOSISDBHSA-N 0 0 337.423 2.422 50 10 EECARN CSCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(N(C)C)cc1 ZINC000004117256 201590073 /nfs/dbraw/zinc/59/00/73/201590073.db2.gz ROHVJZDXKBIGSU-HNNXBMFYSA-N 0 0 349.456 2.287 50 10 EECARN COC(=O)[C@@H](C)N1C(=O)/C(=C\c2ccc(OC)cc2)SC1=S ZINC000004936665 201627792 /nfs/dbraw/zinc/62/77/92/201627792.db2.gz DXRYHIVTXJZNBI-YXYQAXARSA-N 0 0 337.422 2.458 50 10 EECARN C[C@@H]1CCCN(c2ccc(Cn3cnc4cn(C)nc4c3=O)cc2)C1 ZINC000072144264 203170517 /nfs/dbraw/zinc/17/05/17/203170517.db2.gz CMZFWXUNRSICCV-CQSZACIVSA-N 0 0 337.427 2.415 50 10 EECARN O=C1/C(=C\c2cccs2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 ZINC000000974988 296312975 /nfs/dbraw/zinc/31/29/75/296312975.db2.gz JKCQEAOLCMVAGR-VSBFRKNKSA-N 0 0 345.492 2.136 50 10 EECARN CN1C(=O)C(=CC2=Cc3cc(Cl)ccc3OC2)C(=O)N(C)C1=O ZINC000011284927 277006035 /nfs/dbraw/zinc/00/60/35/277006035.db2.gz IGXWFZVSUQIQGX-UHFFFAOYSA-N 0 0 332.743 2.093 50 10 EECARN COC(=O)c1c(C)sc([C@@H](O)C(=O)c2ccc(OC)cc2)c1O ZINC000006667795 462695884 /nfs/dbraw/zinc/69/58/84/462695884.db2.gz BBPDYGYGENVVPR-AWEZNQCLSA-N 0 0 336.365 2.474 50 10 EECARN Cc1cc(C=C2C(=O)NC(=S)N(C)C2=O)c(C)n1C1CCCC1 ZINC000012468967 462854582 /nfs/dbraw/zinc/85/45/82/462854582.db2.gz CGCKDIGHPRSKLW-ZROIWOOFSA-N 0 0 331.441 2.477 50 10 EECARN O=C1NC(=S)NC(=O)C1=CN(Cc1ccccc1)c1ccccc1 ZINC000095471015 463091098 /nfs/dbraw/zinc/09/10/98/463091098.db2.gz ATHSWDORIWDILH-UHFFFAOYSA-N 0 0 337.404 2.108 50 10 EECARN C/C=C\COC(=O)C1C(C)=NC(=O)N[C@@H]1c1ccc(N(C)C)cc1 ZINC000033398671 463421536 /nfs/dbraw/zinc/42/15/36/463421536.db2.gz KPKYTNLSBLXVJL-OGZRUICASA-N 0 0 329.400 2.500 50 10 EECARN O=C1N=C(N2CCOCC2)S/C1=C\C1=Cc2ccccc2OC1 ZINC000000080584 284854890 /nfs/dbraw/zinc/85/48/90/284854890.db2.gz GCGRCTVWLSKSEZ-GDNBJRDFSA-N 0 0 328.393 2.308 50 10 EECARN COc1ccc(N2CCN(c3c(C)c(C)nc4ncnn43)CC2)cc1 ZINC000001326164 135654361 /nfs/dbraw/zinc/65/43/61/135654361.db2.gz LGPYBDXPGQYRHG-UHFFFAOYSA-N 0 0 338.415 2.076 50 10 EECARN Cc1cc(C)n(C(=O)C2=C3CCCN3c3ccccc3S2(=O)=O)n1 ZINC000067172860 301235945 /nfs/dbraw/zinc/23/59/45/301235945.db2.gz WKVQNCQNWCRNOF-UHFFFAOYSA-N 0 0 343.408 2.439 50 10 EECARN COCCN1C(=O)C(=Cc2ccc(N3CCCC3)cc2C)NC1=S ZINC000002145952 462590390 /nfs/dbraw/zinc/59/03/90/462590390.db2.gz NAXOFQYNHADUQK-VBKFSLOCSA-N 0 0 345.468 2.299 50 10 EECARN O=S(=O)(NCc1ccc(N2CCOCC2)cc1)c1ccccc1 ZINC000010113404 462813886 /nfs/dbraw/zinc/81/38/86/462813886.db2.gz VTEBPEOIHHLEBH-UHFFFAOYSA-N 0 0 332.425 2.002 50 10 EECARN COc1ccc(-c2cc3ccc([O-])c(C[NH2+]CCO)c3oc2=O)cc1 ZINC000032501414 463380176 /nfs/dbraw/zinc/38/01/76/463380176.db2.gz MRIDAVQLCALCCN-UHFFFAOYSA-N 0 0 341.363 2.256 50 10 biogenic EECARN COC(=O)CCC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000004016406 210100305 /nfs/dbraw/zinc/10/03/05/210100305.db2.gz YDZCQIMAACLIHK-UHFFFAOYSA-N 0 0 337.331 2.354 50 10 EECARN COc1ccc(N2C(=O)C/C(=C\c3ccc(O)c(O)c3)C2=O)cc1 ZINC000008992324 211027990 /nfs/dbraw/zinc/02/79/90/211027990.db2.gz LYFATQPROVEYST-XYOKQWHBSA-N 0 0 325.320 2.453 50 10 EECARN CCOC(=O)[C@H](Cc1ccc(N)cc1)N1C(=O)c2ccccc2C1=O ZINC000000262281 462551645 /nfs/dbraw/zinc/55/16/45/462551645.db2.gz RYROTMZMTMCWEP-INIZCTEOSA-N 0 0 338.363 2.039 50 10 EECARN CC(=O)N1CCN(C(=O)c2cc(C)n(-c3ccccc3)c2C)CC1 ZINC000033023712 463408264 /nfs/dbraw/zinc/40/82/64/463408264.db2.gz HVQCUEPACCUOQN-UHFFFAOYSA-N 0 0 325.412 2.398 50 10 EECARN Oc1c(CN2CCOCC2)cc(CN2CCOCC2)c2ccccc12 ZINC000071770077 463424506 /nfs/dbraw/zinc/42/45/06/463424506.db2.gz DWPNHWPBMLKGLD-UHFFFAOYSA-N 0 0 342.439 2.210 50 10 EECARN O=C(NCc1ccc(N2CCNC(=O)C2)cc1)c1cc2ccccc2[nH]1 ZINC000032923114 212872994 /nfs/dbraw/zinc/87/29/94/212872994.db2.gz BALXOJYOIHDQDH-UHFFFAOYSA-N 0 0 348.406 2.034 50 10 EECARN CCN(CC)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1[N+](=O)[O-] ZINC000004982327 210347799 /nfs/dbraw/zinc/34/77/99/210347799.db2.gz PZICCZVHOSAAAG-UHFFFAOYSA-N 0 0 348.384 2.196 50 10 EECARN CCOC(=O)C1C(C)=Nc2ncnn2[C@H]1c1ccc(N(C)C)cc1 ZINC000013124444 285670726 /nfs/dbraw/zinc/67/07/26/285670726.db2.gz ZJQSYMCEKYUWQZ-HNNXBMFYSA-N 0 0 327.388 2.196 50 10 EECARN Cc1noc(C)c1S(=O)(=O)NCc1ccc(N2CCCC2)cc1 ZINC000030419040 463297986 /nfs/dbraw/zinc/29/79/86/463297986.db2.gz AYBQRAKMVCYFJJ-UHFFFAOYSA-N 0 0 335.429 2.370 50 10 EECARN Cc1cc(C(=O)CN2C(=O)N[C@H](C)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000009217223 211053094 /nfs/dbraw/zinc/05/30/94/211053094.db2.gz OPAIVEQESFRZCV-LLVKDONJSA-N 0 0 343.358 2.356 50 10 EECARN Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc([N+](=O)[O-])o3)C2=O)c1 ZINC000004823871 210287540 /nfs/dbraw/zinc/28/75/40/210287540.db2.gz SZRYJQCKVOJONX-WQLSENKSSA-N 0 0 341.279 2.163 50 10 EECARN CCOc1cc(/C=C2\C(=O)N(CC)C(C)=C2C(=O)OC)ccc1O ZINC000000312693 462554517 /nfs/dbraw/zinc/55/45/17/462554517.db2.gz YLTUSCZUBVHYAA-LCYFTJDESA-N 0 0 331.368 2.483 50 10 EECARN O=C(CSc1nc2ccccc2c(=O)[nH]1)c1ccc(O)c(O)c1 ZINC000017889531 463003310 /nfs/dbraw/zinc/00/33/10/463003310.db2.gz HMNDONBLFVVXGP-UHFFFAOYSA-N 0 0 328.349 2.309 50 10 EECARN C[C@H]1CCCN(c2ccc(CNC(=O)Cn3ccccc3=O)cc2)C1 ZINC000097679936 219047255 /nfs/dbraw/zinc/04/72/55/219047255.db2.gz CMJJDCFBHFAOAV-INIZCTEOSA-N 0 0 339.439 2.401 50 10 EECARN COc1ccc(N(CC(=O)N2CCNC2=O)Cc2ccccc2)cc1 ZINC000022983807 212340807 /nfs/dbraw/zinc/34/08/07/212340807.db2.gz NWRZCLPPVDPAKH-UHFFFAOYSA-N 0 0 339.395 2.254 50 10 EECARN CC1(C)OC(=O)C(=CNC(=O)c2ccc(Cl)c(Cl)c2)C(=O)O1 ZINC000001382420 275879516 /nfs/dbraw/zinc/87/95/16/275879516.db2.gz WEBIUCKNTFKUNI-UHFFFAOYSA-N 0 0 344.150 2.443 50 10 EECARN COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCCC(C)C ZINC000000368462 462557254 /nfs/dbraw/zinc/55/72/54/462557254.db2.gz FQDJNAWPPOJSBB-UHFFFAOYSA-N 0 0 348.424 2.034 50 10 EECARN Cc1ccc(C(=O)NC2=N[C@@H](c3ccccc3F)CC(=O)N2)cc1 ZINC000015679115 462960024 /nfs/dbraw/zinc/96/00/24/462960024.db2.gz CTIOXJCVAVKNLR-OAHLLOKOSA-N 0 0 325.343 2.481 50 10 EECARN N=C1/C(=C\c2ccco2)C(=O)N=C2SC(N3CCCCC3)=NN21 ZINC000020356460 283269388 /nfs/dbraw/zinc/26/93/88/283269388.db2.gz WLUVVOUXSKJNDO-RLMFBRBMSA-N 0 0 329.385 2.342 50 10 EECARN COc1cccc(OCC(=O)c2ccc([O-])c(C[NH+](C)C)c2O)c1 ZINC000023135291 212353788 /nfs/dbraw/zinc/35/37/88/212353788.db2.gz OMCVIAJBIOEFPA-UHFFFAOYSA-N 0 0 331.368 2.430 50 10 biogenic EECARN CCC1=NN2C(=NC(=O)/C(=C\c3ccc4c(c3)OCO4)C2=N)S1 ZINC000004656083 278649122 /nfs/dbraw/zinc/64/91/22/278649122.db2.gz MHDDCOQKVWSDNH-BKCLFSJNSA-N 0 0 328.353 2.444 50 10 EECARN COc1cc(/C=C2/SC(N3C[C@@H](C)O[C@H](C)C3)=NC2=O)ccc1O ZINC000004548847 462634056 /nfs/dbraw/zinc/63/40/56/462634056.db2.gz WVOLKABMBHCACY-UOZUHTBQSA-N 0 0 348.424 2.480 50 10 EECARN CN(C)c1ccc(CNC(=O)NCCc2cn3ccccc3n2)cc1 ZINC000031728686 463351159 /nfs/dbraw/zinc/35/11/59/463351159.db2.gz ACLAVXDRLNRIKI-UHFFFAOYSA-N 0 0 337.427 2.442 50 10 EECARN O=C1NC(=S)NC(=O)C1=CNc1ccc(Cl)cc1C(F)(F)F ZINC000040476891 463457137 /nfs/dbraw/zinc/45/71/37/463457137.db2.gz VOZIVNDTUHVCDW-UHFFFAOYSA-N 0 0 349.721 2.186 50 10 EECARN O=C(N[C@H]1CCCN(c2ccc(OC(F)F)cc2)C1)[C@H]1CCOC1 ZINC000110631103 463661150 /nfs/dbraw/zinc/66/11/50/463661150.db2.gz NRZTZPKLSSFPDL-STQMWFEESA-N 0 0 340.370 2.410 50 10 EECARN O=C1c2ccccc2C(=O)c2c(NCCN3CCOCC3)cccc21 ZINC000027534278 212563296 /nfs/dbraw/zinc/56/32/96/212563296.db2.gz PMSJQWSSPGQEJD-UHFFFAOYSA-N 0 0 336.391 2.206 50 10 EECARN CN(C)c1ccc(CNC(=O)c2ccccc2S(C)(=O)=O)cc1 ZINC000023694882 212390493 /nfs/dbraw/zinc/39/04/93/212390493.db2.gz LNIBWYRAAMXKJD-UHFFFAOYSA-N 0 0 332.425 2.086 50 10 EECARN CCOc1ccc(NC=C2C(=O)NC(=S)N([C@H](C)CC)C2=O)cc1 ZINC000009477195 211089033 /nfs/dbraw/zinc/08/90/33/211089033.db2.gz VBMPSMMXPIZFGM-UXEDPAHQSA-N 0 0 347.440 2.423 50 10 EECARN COc1ccc(N2CCN(C(=O)c3ccc(CO)cc3)CC2)cc1 ZINC000006831204 135677462 /nfs/dbraw/zinc/67/74/62/135677462.db2.gz ZTNSAMYOXWAJNS-UHFFFAOYSA-N 0 0 326.396 2.150 50 10 EECARN COC(=O)CCNC(=O)c1cc(C)n(-c2ccccc2OC)c1C ZINC000095474529 463092370 /nfs/dbraw/zinc/09/23/70/463092370.db2.gz PVBNMJBZIVLFDF-UHFFFAOYSA-N 0 0 330.384 2.396 50 10 EECARN COCCN1C(=O)c2ccccc2N[C@H]1c1cc(O)c(O)c(OC)c1 ZINC000025309740 463118801 /nfs/dbraw/zinc/11/88/01/463118801.db2.gz FAMVXXJXNFEDOC-QGZVFWFLSA-N 0 0 344.367 2.319 50 10 EECARN COc1ccc([N+](=O)[O-])cc1/C=C1\C(=N)N2N=C(C)SC2=NC1=O ZINC000004599581 210230343 /nfs/dbraw/zinc/23/03/43/210230343.db2.gz UBCGDDBTJUJRPG-AWCBUHMASA-N 0 0 345.340 2.242 50 10 EECARN C[C@H]1Cc2cc(/C=C3/SC(N4CCOCC4)=NC3=O)ccc2O1 ZINC000002436058 209850436 /nfs/dbraw/zinc/85/04/36/209850436.db2.gz LEFDFUUXVVNGRB-KBVGCWLLSA-N 0 0 330.409 2.313 50 10 EECARN Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1-c1ccccc1 ZINC000000177822 462545144 /nfs/dbraw/zinc/54/51/44/462545144.db2.gz DUUZZRCMGNQZEW-UHFFFAOYSA-N 0 0 325.393 2.008 50 10 EECARN CCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1ccccc1OC ZINC000013402974 462891927 /nfs/dbraw/zinc/89/19/27/462891927.db2.gz BJSDBHLSTDYRJR-QINSGFPZSA-N 0 0 345.395 2.404 50 10 EECARN O=c1[nH]n(C2CCOCC2)c2c1[C@H](c1ccc(O)c(O)c1)CC(=O)N2 ZINC000095478865 463093711 /nfs/dbraw/zinc/09/37/11/463093711.db2.gz DJOUDGYCBFFLOO-NSHDSACASA-N 0 0 345.355 2.063 50 10 EECARN O=C(CCn1cnc([N+](=O)[O-])c1)NCc1ccc(N2CCCC2)cc1 ZINC000028334002 463223110 /nfs/dbraw/zinc/22/31/10/463223110.db2.gz FSEJGGMRMVXHOY-UHFFFAOYSA-N 0 0 343.387 2.098 50 10 EECARN COc1ccc(N2CCN(CCNC(=O)c3cccs3)CC2)cc1 ZINC000056997194 536697801 /nfs/dbraw/zinc/69/78/01/536697801.db2.gz IIMWWOYHOAPQRV-UHFFFAOYSA-N 0 0 345.468 2.309 50 10 EECARN Cc1cc2oc(=O)c3c(c2c([O-])c1C[NH+]1CCN(C)CC1)CCCC3 ZINC000019789564 292026882 /nfs/dbraw/zinc/02/68/82/292026882.db2.gz FPTMXCLKVRXFJE-UHFFFAOYSA-N 0 0 342.439 2.433 50 10 EECARN CCc1ccc(/C=C2\SC(N3CCN(C(C)=O)CC3)=NC2=O)cc1 ZINC000013811224 281389127 /nfs/dbraw/zinc/38/91/27/281389127.db2.gz PIERCUHWCJBUEL-VBKFSLOCSA-N 0 0 343.452 2.383 50 10 EECARN Cc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1N1CCCC1 ZINC000002832727 462604679 /nfs/dbraw/zinc/60/46/79/462604679.db2.gz RLRGMGMCFNBXJF-UHFFFAOYSA-N 0 0 327.384 2.029 50 10 EECARN CCOc1cc(/C=C2\SC(N3CCN(C)CC3)=NC2=O)ccc1O ZINC000013547482 462895796 /nfs/dbraw/zinc/89/57/96/462895796.db2.gz GRIKLRHBHOZIEH-PTNGSMBKSA-N 0 0 347.440 2.009 50 10 EECARN COc1cccc(CC(=O)NCc2ccc(N3CCOCC3)cc2)c1 ZINC000020451115 463027456 /nfs/dbraw/zinc/02/74/56/463027456.db2.gz XAKJCKPSSBXKFX-UHFFFAOYSA-N 0 0 340.423 2.391 50 10 EECARN CN(C)c1ccc(CN2C(=O)CC[C@]2(C)C(=O)N2CCCC2)cc1 ZINC000021782162 463041008 /nfs/dbraw/zinc/04/10/08/463041008.db2.gz LDRFJFFOGMQDRY-LJQANCHMSA-N 0 0 329.444 2.256 50 10 EECARN COc1ccc(N2CCN(C(=O)NC(=O)c3ccccc3)CC2)cc1 ZINC000000081858 524414812 /nfs/dbraw/zinc/41/48/12/524414812.db2.gz WSWUTRIHOKXANQ-UHFFFAOYSA-N 0 0 339.395 2.367 50 10 EECARN Cc1ccc(C)n1-c1cc(C(=O)N2CCNC(=O)C2)ccc1Cl ZINC000019225101 1229225146 /nfs/dbraw/zinc/22/51/46/1229225146.db2.gz LCOYAULKPPXVAI-UHFFFAOYSA-N 0 0 331.803 2.320 50 10 EECARN COc1cccc(C(=O)NC2=N[C@@H](c3ccccc3F)CC(=O)N2)c1 ZINC000020135509 212104914 /nfs/dbraw/zinc/10/49/14/212104914.db2.gz YGRAIPPZDDLBGU-OAHLLOKOSA-N 0 0 341.342 2.181 50 10 EECARN CCCC1=Nc2ncnn2[C@H](c2ccc(O)c(O)c2)C1C(=O)OCC ZINC000005340149 210442664 /nfs/dbraw/zinc/44/26/64/210442664.db2.gz RTYUWUVTUWTRSK-OAHLLOKOSA-N 0 0 344.371 2.322 50 10 EECARN O=C1CSC(=S)N1CCCCCCN1C(=O)CSC1=S ZINC000001746891 462586468 /nfs/dbraw/zinc/58/64/68/462586468.db2.gz SDPTXUTYVKLBKU-UHFFFAOYSA-N 0 0 348.540 2.267 50 10 EECARN COCCN1C(=O)/C(=C\c2ccccc2OC)C(C(=O)OC)=C1C ZINC000002058455 462589289 /nfs/dbraw/zinc/58/92/89/462589289.db2.gz GONQDAGZSJGXDS-KAMYIIQDSA-N 0 0 331.368 2.014 50 10 EECARN C/C=C/C=C/C(=O)OCC(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000005405903 462658865 /nfs/dbraw/zinc/65/88/65/462658865.db2.gz YCHFWHROCUHTRS-VNKDHWASSA-N 0 0 344.411 2.019 50 10 EECARN CS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)/C=C/c1cccnc1 ZINC000119920998 462941858 /nfs/dbraw/zinc/94/18/58/462941858.db2.gz MNAXHXIKAVXOJD-RMKNXTFCSA-N 0 0 342.420 2.478 50 10 EECARN CCCN1C(=O)C(=CN[C@@H](C)CCc2ccccc2)C(=O)NC1=S ZINC000105490540 463454231 /nfs/dbraw/zinc/45/42/31/463454231.db2.gz SVHQXYJBWWRQGC-UESPBHMZSA-N 0 0 345.468 2.135 50 10 EECARN CC[C@@H](C)N1C(=O)C(=CNCCC2=CCCCC2)C(=O)NC1=S ZINC000101033563 219114622 /nfs/dbraw/zinc/11/46/22/219114622.db2.gz JPRCGHBIDNJSLS-SLQMCABGSA-N 0 0 335.473 2.392 50 10 EECARN CCC1=Nc2ncnn2[C@@H](c2ccc(N(C)C)cc2)C1C(=O)OC ZINC000006721137 282534697 /nfs/dbraw/zinc/53/46/97/282534697.db2.gz YCFGPJAUTPSCFE-HNNXBMFYSA-N 0 0 327.388 2.196 50 10 EECARN COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1ccc(O)cc1 ZINC000000120702 209433711 /nfs/dbraw/zinc/43/37/11/209433711.db2.gz ZMABZAJKQAKIRW-HEUOVEHFSA-N 0 0 343.379 2.244 50 10 EECARN COc1ccc(N2CCN(C(=O)c3cc(C)[nH]c(=O)c3)[C@H](C)C2)cc1 ZINC000217204636 241242769 /nfs/dbraw/zinc/24/27/69/241242769.db2.gz UZJYSEGWYQUJED-CQSZACIVSA-N 0 0 341.411 2.043 50 10 EECARN O=C(NC[C@H]1CCCO1)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000012377241 211360154 /nfs/dbraw/zinc/36/01/54/211360154.db2.gz ZDLYLQPXOBEDQA-CYBMUJFWSA-N 0 0 335.359 2.371 50 10 EECARN CC1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1cc(C)cc(C)c1 ZINC000009423324 211082458 /nfs/dbraw/zinc/08/24/58/211082458.db2.gz VHFKZYZRTVMCOQ-INQNZLQJSA-N 0 0 347.440 2.004 50 10 EECARN CCN(CC)c1ccc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc1 ZINC000004859513 210302909 /nfs/dbraw/zinc/30/29/09/210302909.db2.gz UAHOQUCDBJYGKW-JXMROGBWSA-N 0 0 330.344 2.400 50 10 EECARN O=C(O[C@@H]1CCOC1=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1 ZINC000004563052 462634590 /nfs/dbraw/zinc/63/45/90/462634590.db2.gz PPJCTGYMHDZVNS-OAHLLOKOSA-N 0 0 338.315 2.225 50 10 EECARN O=C(c1cccc(O)c1O)N1CCC[C@]2(CCC(=O)N(C3CC3)C2)C1 ZINC000077393988 462980217 /nfs/dbraw/zinc/98/02/17/462980217.db2.gz ITZGCHLWBSFLMO-IBGZPJMESA-N 0 0 344.411 2.105 50 10 EECARN O=c1c(-c2ccc(F)cc2)coc2c1ccc([O-])c2C[NH2+]CCO ZINC000057312232 463477710 /nfs/dbraw/zinc/47/77/10/463477710.db2.gz SBEZMIYIEDKXFA-UHFFFAOYSA-N 0 0 329.327 2.387 50 10 EECARN CC1=NN(CC(C)C)C(=O)C1C(=O)Cn1c(=O)cnc2ccccc21 ZINC000104212371 1204615487 /nfs/dbraw/zinc/61/54/87/1204615487.db2.gz SRJBARVDXFETJO-BMRADRMJSA-N 0 0 340.383 2.083 50 10 EECARN Cc1ccc(C)n1-c1ccc(C(=O)NCCN2CCOCC2)cc1 ZINC000036226596 213077384 /nfs/dbraw/zinc/07/73/84/213077384.db2.gz HULHBBCXOWBEFM-UHFFFAOYSA-N 0 0 327.428 2.156 50 10 EECARN Cc1ccc(C)n1-c1ccc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000008777856 211005139 /nfs/dbraw/zinc/00/51/39/211005139.db2.gz WLTQHHYIEYOBES-KRWDZBQOSA-N 0 0 346.452 2.353 50 10 EECARN O=C1/C(=C/c2ccccc2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 ZINC000000973171 280247179 /nfs/dbraw/zinc/24/71/79/280247179.db2.gz 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/nfs/dbraw/zinc/31/24/18/296312418.db2.gz VBZDNIQQRWGYJF-QGXQPGLJSA-N 0 0 343.495 2.274 50 10 EECARN CN1C(=O)/C(=C/c2cc3cc4c(cc3[nH]c2=O)OCO4)SC1=S ZINC000051330820 277005389 /nfs/dbraw/zinc/00/53/89/277005389.db2.gz YOQJUSICRWJLAG-QCDXTXTGSA-N 0 0 346.389 2.088 50 10 EECARN COc1ccc([C@H]2NCCc3cc(O)c(O)cc32)c(OC)c1OC ZINC000012420990 277430683 /nfs/dbraw/zinc/43/06/83/277430683.db2.gz HSPVNPQGCDDHKU-MRXNPFEDSA-N 0 0 331.368 2.359 50 10 EECARN CCNc1nc2nnc(SCC(=O)C(C)(C)C)n2c(NCC)n1 ZINC000001772013 462586811 /nfs/dbraw/zinc/58/68/11/462586811.db2.gz MOTRIYPYBXAWDL-UHFFFAOYSA-N 0 0 337.453 2.090 50 10 EECARN Oc1ccc(CC[C@@H](O)C[C@H](O)CCc2ccc(O)c(O)c2)cc1 ZINC000013341036 462890932 /nfs/dbraw/zinc/89/09/32/462890932.db2.gz XLTITIJKWVRJMS-IAGOWNOFSA-N 0 0 332.396 2.481 50 10 biogenic,in-vitro EECARN CN1CCN(n2c3c(c4ccccc4c2=O)C(=O)c2ccccc2-3)CC1 ZINC001547138277 1124223804 /nfs/dbraw/zinc/22/38/04/1124223804.db2.gz FCGAQKUGRDYECG-UHFFFAOYSA-N 0 0 345.402 2.096 50 10 EECARN O=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)n1Cc1ccccc1 ZINC000002148173 209825469 /nfs/dbraw/zinc/82/54/69/209825469.db2.gz BWWWUZKGLCOHLC-UHFFFAOYSA-N 0 0 335.370 2.136 50 10 EECARN COc1ccc(N2CCN(C(=O)CCn3nccc3C)[C@H](C)C2)cc1 ZINC000072438478 216232898 /nfs/dbraw/zinc/23/28/98/216232898.db2.gz JHYBJIZGTYGTGS-MRXNPFEDSA-N 0 0 342.443 2.328 50 10 EECARN CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(OCC(N)=O)cc1 ZINC000015013210 258056541 /nfs/dbraw/zinc/05/65/41/258056541.db2.gz UQJAHWYSODKAAU-BOPFTXTBSA-N 0 0 335.363 2.357 50 10 EECARN COc1ccc(N2CCN([C@@H](CNC(C)=O)c3ccco3)CC2)cc1 ZINC000056946222 132198210 /nfs/dbraw/zinc/19/82/10/132198210.db2.gz OSUSEXWFBINCJP-SFHVURJKSA-N 0 0 343.427 2.288 50 10 EECARN CN1C(=O)C(=Cc2ccc(N3CCCCC3)cc2)C(=O)N(C)C1=S ZINC000000573798 277006174 /nfs/dbraw/zinc/00/61/74/277006174.db2.gz MVACKEAVHMIVOM-UHFFFAOYSA-N 0 0 343.452 2.276 50 10 EECARN CCN1C(=O)C(=CNc2cccc(C(C)=O)c2)C(=O)N(CC)C1=S ZINC000005585531 462663956 /nfs/dbraw/zinc/66/39/56/462663956.db2.gz VGGDXYWUBDIKHB-UHFFFAOYSA-N 0 0 345.424 2.181 50 10 EECARN CC[C@@H](C)N1C(=O)C(=CN[C@@H](C)c2ccccc2)C(=O)NC1=S ZINC000097969276 463367579 /nfs/dbraw/zinc/36/75/79/463367579.db2.gz KTLGVBLLQAZAKD-GWQMMKDHSA-N 0 0 331.441 2.263 50 10 EECARN CN(C)c1ccc(/C=C/c2cccc[n+]2CCCS(=O)(=O)[O-])cc1 ZINC000003878262 210082087 /nfs/dbraw/zinc/08/20/87/210082087.db2.gz UMTFNVJWCJSWSC-UHFFFAOYSA-O 0 0 347.460 2.488 50 10 EECARN CC1=NN([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1cc(C)cc(C)c1 ZINC000102675819 219220782 /nfs/dbraw/zinc/22/07/82/219220782.db2.gz VHFKZYZRTVMCOQ-HVVQPJKBSA-N 0 0 347.440 2.004 50 10 EECARN COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)C1=CN(C)C ZINC000035303646 213019861 /nfs/dbraw/zinc/01/98/61/213019861.db2.gz JQHGACRTQZUMGS-KTKRTIGZSA-N 0 0 344.396 2.008 50 10 EECARN COC(=O)CCC(=O)Nc1sc2c(c1C(=O)OC)CCCC2 ZINC000000038900 283779030 /nfs/dbraw/zinc/77/90/30/283779030.db2.gz HCCPEWLYJKJJEC-UHFFFAOYSA-N 0 0 325.386 2.305 50 10 EECARN COc1ccc(N2CCN(C(=O)Cn3ccnc3)CC2(C)C)cc1 ZINC000077503844 216921074 /nfs/dbraw/zinc/92/10/74/216921074.db2.gz RKXFLCQRHCKDEI-UHFFFAOYSA-N 0 0 328.416 2.019 50 10 EECARN Cc1cccc(C(=O)NC2=N[C@@H](c3ccccc3F)CC(=O)N2)c1 ZINC000015679129 211843194 /nfs/dbraw/zinc/84/31/94/211843194.db2.gz RFSHUAWDQFMRQL-OAHLLOKOSA-N 0 0 325.343 2.481 50 10 EECARN O=C(CSc1n[nH]c(-c2cccnc2)n1)c1ccc(O)c(O)c1 ZINC000009052550 211034522 /nfs/dbraw/zinc/03/45/22/211034522.db2.gz QBUKOOOBRVBGFC-UHFFFAOYSA-N 0 0 328.353 2.253 50 10 EECARN O=C1/C(=C/[C@@H]2CC=CCC2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 ZINC000004808373 296312234 /nfs/dbraw/zinc/31/22/34/296312234.db2.gz VBZDNIQQRWGYJF-HPPFBBELSA-N 0 0 343.495 2.274 50 10 EECARN Cn1c(-c2ccc(Br)cc2)cnc1SCC(N)=O ZINC000006973015 210750616 /nfs/dbraw/zinc/75/06/16/210750616.db2.gz LHKABTDSJUAEPA-UHFFFAOYSA-N 0 0 326.219 2.427 50 10 EECARN COC(=O)[C@@H](C)N1C(=O)/C(=C/c2ccccc2OC)SC1=S ZINC000001276975 277075633 /nfs/dbraw/zinc/07/56/33/277075633.db2.gz HMEAVMYQSSWINZ-ZPBHHCQCSA-N 0 0 337.422 2.458 50 10 EECARN CCC1=NN2C(=NC(=O)/C(=C\c3ccc(O)c(OC)c3)C2=N)S1 ZINC000000372785 462557572 /nfs/dbraw/zinc/55/75/72/462557572.db2.gz QEDAWGUTQLSLBM-MEHXIVOCSA-N 0 0 330.369 2.430 50 10 EECARN CCOc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OCC ZINC000000450898 462563983 /nfs/dbraw/zinc/56/39/83/462563983.db2.gz OBNBTIICKKUTFN-UHFFFAOYSA-N 0 0 348.424 2.083 50 10 EECARN CCCOc1ccc([N+](=O)[O-])cc1C=C1C(=O)NC(=S)NC1=O ZINC000002878303 462606880 /nfs/dbraw/zinc/60/68/80/462606880.db2.gz CGLFLCBUGXUJIO-UHFFFAOYSA-N 0 0 335.341 2.138 50 10 EECARN Cc1c2ccc(O)c(O)c2oc(=O)c1CC(=O)NCc1ccccc1 ZINC000006623920 462693279 /nfs/dbraw/zinc/69/32/79/462693279.db2.gz VRTBHUHGIPABPH-UHFFFAOYSA-N 0 0 339.347 2.372 50 10 biogenic EECARN O=C(COc1ccc(F)cc1)NCc1ccc(N2CCOCC2)cc1 ZINC000054285273 463224044 /nfs/dbraw/zinc/22/40/44/463224044.db2.gz YWMPPQNLQSQCOS-UHFFFAOYSA-N 0 0 344.386 2.358 50 10 EECARN COc1ccc(N2CCN(c3nc(Cl)nc4nc[nH]c43)CC2)cc1 ZINC000009421071 211081141 /nfs/dbraw/zinc/08/11/41/211081141.db2.gz LAHPUIZIKIOECV-UHFFFAOYSA-N 0 0 344.806 2.342 50 10 EECARN CC1(C)OC(=O)C(=CNNc2ccc(C(F)(F)F)cc2)C(=O)O1 ZINC000000142495 462543469 /nfs/dbraw/zinc/54/34/69/462543469.db2.gz PHBYEPGTVFYUJU-UHFFFAOYSA-N 0 0 330.262 2.342 50 10 EECARN Cc1ccc(S(=O)(=O)Nc2ccc(NS(C)(=O)=O)cc2)cc1 ZINC000000483557 462566971 /nfs/dbraw/zinc/56/69/71/462566971.db2.gz QXPKCKBPHISPTO-UHFFFAOYSA-N 0 0 340.426 2.167 50 10 EECARN CCN(CC)c1ccc(NC=C2C(=O)N(C)C(=S)N(C)C2=O)cc1 ZINC000006533519 462689305 /nfs/dbraw/zinc/68/93/05/462689305.db2.gz FLOGPZQCIKHOCY-UHFFFAOYSA-N 0 0 346.456 2.044 50 10 EECARN O=C(CCc1ccc(O)c(O)c1)C[C@@H](O)CCc1ccc(O)c(O)c1 ZINC000013377898 462891620 /nfs/dbraw/zinc/89/16/20/462891620.db2.gz MVIYWFBLVAFZID-AWEZNQCLSA-N 0 0 346.379 2.395 50 10 biogenic,in-vitro EECARN COC(=O)CCN1C(=O)/C(=C\c2ccccc2OC)SC1=S ZINC000004425608 210190532 /nfs/dbraw/zinc/19/05/32/210190532.db2.gz INTNBKJLBPMBOU-FMIVXFBMSA-N 0 0 337.422 2.460 50 10 EECARN CCCCO[C@@]1(O)C(=O)c2ccccc2C(=O)[C@]1(O)OCCCC ZINC000002453454 462593647 /nfs/dbraw/zinc/59/36/47/462593647.db2.gz ZOVAOEAUQVSROT-ROUUACIJSA-N 0 0 336.384 2.076 50 10 EECARN COC(=O)c1c(C)sc([C@H](O)C(=O)c2cccc(OC)c2)c1O ZINC000006668003 462696215 /nfs/dbraw/zinc/69/62/15/462696215.db2.gz UUHRJQUFGZJZKV-CQSZACIVSA-N 0 0 336.365 2.474 50 10 EECARN NC(=O)c1cc(C2=NNC(=NCc3ccccc3)SC2)ccc1O ZINC000012805344 462869721 /nfs/dbraw/zinc/86/97/21/462869721.db2.gz MRZWUPHRMKZAJN-UHFFFAOYSA-N 0 0 340.408 2.088 50 10 EECARN CCc1nc(CN2CCN(C(=O)C3=CC(=O)CS3)CC2)cs1 ZINC000101044851 463375832 /nfs/dbraw/zinc/37/58/32/463375832.db2.gz ZTLORRVJPLHOED-UHFFFAOYSA-N 0 0 337.470 2.431 50 10 EECARN COc1ccc(NC(=O)C[C@H]2SC(=S)NC2=O)cc1Cl ZINC000034926876 213001082 /nfs/dbraw/zinc/00/10/82/213001082.db2.gz YFCXCXHBUNLEQL-SECBINFHSA-N 0 0 330.818 2.194 50 10 EECARN CN(C)c1ccc(CNC(=O)C[C@@H](NC(N)=O)c2cccs2)cc1 ZINC000014527377 211741281 /nfs/dbraw/zinc/74/12/81/211741281.db2.gz GKQLBEHQAKIIOW-CQSZACIVSA-N 0 0 346.456 2.230 50 10 EECARN COc1ccc(-n2nnnc2CNC(=O)c2cc3ccccc3o2)cc1 ZINC000009570408 211102529 /nfs/dbraw/zinc/10/25/29/211102529.db2.gz JOAJQMFLJDMKST-UHFFFAOYSA-N 0 0 349.350 2.347 50 10 EECARN O=C1/C(=C/c2cccs2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 ZINC000000974989 296312561 /nfs/dbraw/zinc/31/25/61/296312561.db2.gz JKCQEAOLCMVAGR-NDVARNPJSA-N 0 0 345.492 2.136 50 10 EECARN COC(=O)CN1C(=O)/C(=C/c2ccc(N(C)C)cc2)SC1=S ZINC000001219124 462577338 /nfs/dbraw/zinc/57/73/38/462577338.db2.gz BGUKLHIMICEUNB-WQLSENKSSA-N 0 0 336.438 2.127 50 10 EECARN CN(C)c1ccc(CN(C)C(=O)c2n[nH]c(=O)c3ccccc32)cc1 ZINC000012533637 462854578 /nfs/dbraw/zinc/85/45/78/462854578.db2.gz RLVJLNAKRCGEMR-UHFFFAOYSA-N 0 0 336.395 2.261 50 10 EECARN COc1ccc2cc(/C=C3/SC(=S)N(C)C3=O)c(=O)[nH]c2c1 ZINC000013728203 462902102 /nfs/dbraw/zinc/90/21/02/462902102.db2.gz ZQBLACADZYNKHC-WUXMJOGZSA-N 0 0 332.406 2.368 50 10 EECARN C[C@H]1CCCN(c2ccc(Cn3cnc4cn(C)nc4c3=O)cc2)C1 ZINC000072144265 216030680 /nfs/dbraw/zinc/03/06/80/216030680.db2.gz CMZFWXUNRSICCV-AWEZNQCLSA-N 0 0 337.427 2.415 50 10 EECARN CC1=CC(=O)C2N(C=NN2CC(=O)N=NC=C2C=Nc3ccccc32)N1 ZINC000334159114 258004354 /nfs/dbraw/zinc/00/43/54/258004354.db2.gz NYIVZJWHAUGUOT-RNUREKELSA-N 0 0 349.354 2.432 50 10 EECARN COc1ccc(/C=C2/SC(N3CCOCC3)=NC2=O)c(OC)c1 ZINC000000083828 462541429 /nfs/dbraw/zinc/54/14/29/462541429.db2.gz KAQRNBFEIXEWRO-NTEUORMPSA-N 0 0 334.397 2.006 50 10 EECARN O=C1C[C@@H](c2ccc(O)c(O)c2)c2cnn(Cc3ccco3)c2N1 ZINC000085412577 462545725 /nfs/dbraw/zinc/54/57/25/462545725.db2.gz JOFZTNBZADYPMH-LBPRGKRZSA-N 0 0 325.324 2.410 50 10 EECARN CCOc1cc(/C=C2/SC(N3CCOCC3)=NC2=O)ccc1OC ZINC000013778977 462903318 /nfs/dbraw/zinc/90/33/18/462903318.db2.gz YTMGRIURDZMZHG-RVDMUPIBSA-N 0 0 348.424 2.396 50 10 EECARN CC(C)(C)c1cc(CN2CCOCC2)c(O)c(N2CCOCC2)c1 ZINC000034696151 463428136 /nfs/dbraw/zinc/42/81/36/463428136.db2.gz OUBIBBFSXOZBBU-UHFFFAOYSA-N 0 0 334.460 2.359 50 10 EECARN CC(=O)N1[C@@H](C(=O)NC2CCCC2)CS[C@H]1c1ccccc1O ZINC000004699311 210252566 /nfs/dbraw/zinc/25/25/66/210252566.db2.gz VFNIRURYDWTBMY-PBHICJAKSA-N 0 0 334.441 2.414 50 10 EECARN CC(=O)N1[C@@H](c2ccccc2O)SC[C@@H]1C(=O)N1CCCCC1 ZINC000004699299 210251481 /nfs/dbraw/zinc/25/14/81/210251481.db2.gz FNTXAWXJOBOBSX-RHSMWYFYSA-N 0 0 334.441 2.367 50 10 EECARN CC(NCCCO)=C1C(=O)N(c2nc3ccccc3s2)N=C1C ZINC000100422739 219099367 /nfs/dbraw/zinc/09/93/67/219099367.db2.gz ZUALAKFOCXRNMG-UVTDQMKNSA-N 0 0 330.413 2.265 50 10 EECARN COc1ccc(-n2nnnc2CNC(=O)Nc2ccccc2F)cc1 ZINC000009571364 211102710 /nfs/dbraw/zinc/10/27/10/211102710.db2.gz DLVKFHZCJKNXNA-UHFFFAOYSA-N 0 0 342.334 2.132 50 10 EECARN COc1cc2c(cc1OC)C(=O)c1cc(OC)c(OC)cc1C2=O ZINC000014628744 286257785 /nfs/dbraw/zinc/25/77/85/286257785.db2.gz WAKICGWWAOUTLO-UHFFFAOYSA-N 0 0 328.320 2.496 50 10 EECARN COc1cc2c(cc1C=C1C(=O)N(C)C(=S)N(C)C1=O)CCCC2 ZINC000000382335 277391390 /nfs/dbraw/zinc/39/13/90/277391390.db2.gz MYYIPOBYXZANIN-UHFFFAOYSA-N 0 0 344.436 2.173 50 10 EECARN CN(c1cn2c(nc(=O)n2C(C)(C)C)s1)c1ccc(O)c(O)c1 ZINC000000405702 462559571 /nfs/dbraw/zinc/55/95/71/462559571.db2.gz MHXVYPCCKNMQBA-UHFFFAOYSA-N 0 0 334.401 2.492 50 10 EECARN COc1cc(/C=C2\SC(=S)N(N)C2=O)cc(Cl)c1OC ZINC000015016277 462938657 /nfs/dbraw/zinc/93/86/57/462938657.db2.gz HWNCUOXUHMIUCU-UITAMQMPSA-N 0 0 330.818 2.432 50 10 EECARN CCCC12CN3CC(C)(CN(C1)C3c1cccc(OC)c1O)C2=O ZINC000019323628 463016422 /nfs/dbraw/zinc/01/64/22/463016422.db2.gz VPVNIHKQDUXWFT-UHFFFAOYSA-N 0 0 330.428 2.406 50 10 biogenic EECARN CN(C)c1ccc(CNC(=O)Cn2ccc3sccc3c2=O)cc1 ZINC000033173135 463415683 /nfs/dbraw/zinc/41/56/83/463415683.db2.gz ISMCOTMVGWSQHR-UHFFFAOYSA-N 0 0 341.436 2.445 50 10 EECARN CC(=O)NCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 ZINC000604404455 469476798 /nfs/dbraw/zinc/47/67/98/469476798.db2.gz HHOHIRPTHXYFET-UHFFFAOYSA-N 0 0 332.359 2.349 50 10 biogenic EECARN CN(C)c1ccc(CNC(=O)c2cc(CN3CCCC3)on2)cc1 ZINC000021540884 212232198 /nfs/dbraw/zinc/23/21/98/212232198.db2.gz ABPZISYHAKIQIW-UHFFFAOYSA-N 0 0 328.416 2.266 50 10 EECARN Cc1cnc(NC(=O)Cc2c(C)c3ccc(O)c(O)c3oc2=O)s1 ZINC000009305013 211063238 /nfs/dbraw/zinc/06/32/38/211063238.db2.gz MBOCHLCBHWZNDZ-UHFFFAOYSA-N 0 0 346.364 2.459 50 10 EECARN O=C1NC(=S)N(C2CCCCC2)C(=O)C1=CNN1CCCCC1 ZINC000001243059 280246976 /nfs/dbraw/zinc/24/69/76/280246976.db2.gz YONJYNNFTHJMOO-ACCUITESSA-N 0 0 336.461 2.277 50 10 EECARN COc1ccc(O)c([C@@H]2NC(=S)N=C(C)C2C(=O)OC(C)C)c1 ZINC000000373434 462557316 /nfs/dbraw/zinc/55/73/16/462557316.db2.gz GEASHTWHQMUMIT-AWEZNQCLSA-N 0 0 336.413 2.145 50 10 EECARN CCCN(CCC)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1 ZINC000000176417 462545549 /nfs/dbraw/zinc/54/55/49/462545549.db2.gz LSAZZOLMIJDNNV-UHFFFAOYSA-N 0 0 331.441 2.227 50 10 EECARN CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCc1ccncc1 ZINC000016512615 462982436 /nfs/dbraw/zinc/98/24/36/462982436.db2.gz QTFGTRJNAOQOLR-WJDWOHSUSA-N 0 0 337.339 2.386 50 10 EECARN COc1ccc(/C=C2/SC(=S)N(CCCC(N)=O)C2=O)cc1 ZINC000002207802 209830535 /nfs/dbraw/zinc/83/05/35/209830535.db2.gz PQFZETZMDXGXDX-FMIVXFBMSA-N 0 0 336.438 2.162 50 10 EECARN O=C1NC(=S)NC(=O)C1=CNc1ccc(Cl)c(C(F)(F)F)c1 ZINC000040476893 213312544 /nfs/dbraw/zinc/31/25/44/213312544.db2.gz GHUGNMHYKXRCHZ-UHFFFAOYSA-N 0 0 349.721 2.186 50 10 EECARN Cc1ccc(S(=O)(=O)NCc2ccc(N3CCOCC3)cc2)cc1 ZINC000010113405 135688633 /nfs/dbraw/zinc/68/86/33/135688633.db2.gz PREMQNHMWATNNX-UHFFFAOYSA-N 0 0 346.452 2.310 50 10 EECARN O=C1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCO4)ccc2N1 ZINC000005602413 462663900 /nfs/dbraw/zinc/66/39/00/462663900.db2.gz NSTFHNGEZQJFEJ-UHFFFAOYSA-N 0 0 346.364 2.101 50 10 EECARN COc1ccc(N2CCN(c3c(=O)c(=O)c3-c3ccccc3)CC2)cc1 ZINC000006791258 462705881 /nfs/dbraw/zinc/70/58/81/462705881.db2.gz FGHFIDZEWLWOGY-UHFFFAOYSA-N 0 0 348.402 2.285 50 10 EECARN COc1ccc(-n2nnnc2CNC(=O)c2ccccc2Cl)cc1 ZINC000010591811 462820535 /nfs/dbraw/zinc/82/05/35/462820535.db2.gz QGOQOJQFBHRNFG-UHFFFAOYSA-N 0 0 343.774 2.254 50 10 EECARN O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=CNCC[NH+]1CCCCC1 ZINC000019950132 463022969 /nfs/dbraw/zinc/02/29/69/463022969.db2.gz GOOQRUBLUDRSQI-FYWRMAATSA-N 0 0 342.399 2.069 50 10 EECARN COc1ccc(N2CCN(Cn3nc(C)c([N+](=O)[O-])c3C)CC2)cc1 ZINC000025499560 463126511 /nfs/dbraw/zinc/12/65/11/463126511.db2.gz OTCADTZTPVWHOA-UHFFFAOYSA-N 0 0 345.403 2.196 50 10 EECARN CN(C)c1ccc(CNC(=O)NC[C@@H](O)c2ccccc2F)cc1 ZINC000032826200 463397908 /nfs/dbraw/zinc/39/79/08/463397908.db2.gz LPNLCYSRTSYBIK-QGZVFWFLSA-N 0 0 331.391 2.425 50 10 EECARN Cn1nnnc1-c1cccc(NC(=O)CSc2nccs2)c1 ZINC000032932566 463403119 /nfs/dbraw/zinc/40/31/19/463403119.db2.gz KALXNRCMMKHLGH-UHFFFAOYSA-N 0 0 332.414 2.064 50 10 EECARN C[C@@H]1O[C@H](Nc2ccc(/N=N\c3ccccc3)cc2)[C@H](O)[C@H](O)[C@H]1O ZINC000102686235 1367228651 /nfs/dbraw/zinc/22/86/51/1367228651.db2.gz XGASUXNFWLJGAS-DFYZPTRASA-N 0 0 343.383 2.341 50 10 EECARN COCCCN1C(=O)/C(=C\c2cccc(OC)c2)C(C(=O)OC)=C1C ZINC000004169919 210139085 /nfs/dbraw/zinc/13/90/85/210139085.db2.gz FMVVQPDAKRYOSS-VBKFSLOCSA-N 0 0 345.395 2.404 50 10 EECARN O=C1/C(=C/c2ccncc2)SC(=S)N1CCCN1CCOCC1 ZINC000020227296 212113124 /nfs/dbraw/zinc/11/31/24/212113124.db2.gz QRCRYLYGWAYBTK-OWBHPGMISA-N 0 0 349.481 2.005 50 10 EECARN CCC(=O)OCC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000004966384 210341611 /nfs/dbraw/zinc/34/16/11/210341611.db2.gz ZWANFKDCMIAEER-UHFFFAOYSA-N 0 0 337.331 2.354 50 10 EECARN CC(C)NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000010435031 277665783 /nfs/dbraw/zinc/66/57/83/277665783.db2.gz XNCXWRPAPMIBNC-UHFFFAOYSA-N 0 0 329.377 2.149 50 10 EECARN Cn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccco1 ZINC000000523794 462568105 /nfs/dbraw/zinc/56/81/05/462568105.db2.gz WPGMXYKHYSHNTC-UHFFFAOYSA-N 0 0 331.353 2.461 50 10 EECARN CCN1C(=O)/C(=C/c2ccccc2OCC(=O)OC)SC1=S ZINC000001162518 462577787 /nfs/dbraw/zinc/57/77/87/462577787.db2.gz IEPNOQTWFOZGCA-WQLSENKSSA-N 0 0 337.422 2.460 50 10 EECARN CCOc1ncccc1C(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000006125035 462678289 /nfs/dbraw/zinc/67/82/89/462678289.db2.gz ATZKARFRXFGWDJ-UHFFFAOYSA-N 0 0 341.411 2.451 50 10 EECARN O=C(COc1ccccc1)NCc1ccc(N2CCOCC2)cc1 ZINC000010113271 462813875 /nfs/dbraw/zinc/81/38/75/462813875.db2.gz YJIZFEUEHHUERW-UHFFFAOYSA-N 0 0 326.396 2.218 50 10 EECARN CSC1=NSC2=NC(=O)/C(=C\c3ccc(O)c(O)c3)C(=N)N12 ZINC000003894857 210086809 /nfs/dbraw/zinc/08/68/09/210086809.db2.gz ZVQXVOKBVGYKKJ-FFHGDWALSA-N 0 0 334.382 2.037 50 10 EECARN Cn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccncc1 ZINC000000529760 209650186 /nfs/dbraw/zinc/65/01/86/209650186.db2.gz PXGIADBXQZNQME-UHFFFAOYSA-N 0 0 342.380 2.263 50 10 EECARN COc1ccc(Cl)cc1NC(=O)C[C@H]1SC(=S)NC1=O ZINC000034926878 213001343 /nfs/dbraw/zinc/00/13/43/213001343.db2.gz GZNFIQDMXJZSEI-SECBINFHSA-N 0 0 330.818 2.194 50 10 EECARN O=C(c1cccc(O)c1O)N1CCC2(CCC(=O)N(C3CC3)C2)CC1 ZINC000091416446 218002544 /nfs/dbraw/zinc/00/25/44/218002544.db2.gz WMRQRUGHCSMIBG-UHFFFAOYSA-N 0 0 344.411 2.105 50 10 EECARN O=C(/C=C/c1cccs1)NCc1ccc(N2CCNC(=O)C2)cc1 ZINC000036392478 132392313 /nfs/dbraw/zinc/39/23/13/132392313.db2.gz TULLYIKSDUWHSR-BQYQJAHWSA-N 0 0 341.436 2.014 50 10 EECARN CC(=O)NN1C(=O)/C(=C2/Sc3ccccc3N2C)SC1=S ZINC000013549557 275783020 /nfs/dbraw/zinc/78/30/20/275783020.db2.gz QWQIJHLDASHREP-BENRWUELSA-N 0 0 337.451 2.309 50 10 EECARN CN1C(=O)C(=CNc2ccc(Cl)c(Cl)c2)C(=O)N(C)C1=O ZINC000002505878 462595856 /nfs/dbraw/zinc/59/58/56/462595856.db2.gz HITNQPHLNFFAGE-UHFFFAOYSA-N 0 0 328.155 2.340 50 10 EECARN COc1ccccc1/C=C1\SC(=S)N(N2CCOCC2)C1=O ZINC000012492129 462854734 /nfs/dbraw/zinc/85/47/34/462854734.db2.gz MKJKFTSKLUWPEU-RAXLEYEMSA-N 0 0 336.438 2.144 50 10 EECARN CN1C(=O)/C(=C\c2ccc(N3CCCCCC3)cc2)C(=O)NC1=S ZINC000005215675 277005855 /nfs/dbraw/zinc/00/58/55/277005855.db2.gz VUKDEDOJFYPNSZ-QINSGFPZSA-N 0 0 343.452 2.324 50 10 EECARN CN(C)c1ccc(-n2cccc2C=C2C(=O)NC(=S)NC2=O)cc1 ZINC000000104950 462542411 /nfs/dbraw/zinc/54/24/11/462542411.db2.gz ILMKKTCYRKYJDK-UHFFFAOYSA-N 0 0 340.408 2.298 50 10 EECARN COc1ccc(-n2nnnc2CNC(=O)Nc2cccs2)cc1 ZINC000009571365 462804143 /nfs/dbraw/zinc/80/41/43/462804143.db2.gz STUPDMGBNCVVSN-UHFFFAOYSA-N 0 0 330.373 2.054 50 10 EECARN COC(=O)/C=C/c1ccc(N2CCC3(CC2)OCCO3)c([N+](=O)[O-])c1 ZINC000026704999 463168756 /nfs/dbraw/zinc/16/87/56/463168756.db2.gz TXHVAMIUWBQJJD-HWKANZROSA-N 0 0 348.355 2.124 50 10 EECARN CC1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1cc(C)cc(C)c1 ZINC000102675817 463389889 /nfs/dbraw/zinc/38/98/89/463389889.db2.gz VHFKZYZRTVMCOQ-AVIKPIRVSA-N 0 0 347.440 2.004 50 10 EECARN CN(C)c1ccc(CNC(=O)C[C@H](NC(N)=O)c2cccs2)cc1 ZINC000014527378 201938870 /nfs/dbraw/zinc/93/88/70/201938870.db2.gz GKQLBEHQAKIIOW-AWEZNQCLSA-N 0 0 346.456 2.230 50 10 EECARN CN(C)c1ccc(CNC(=O)NC[C@@H]2COc3ccccc3O2)cc1 ZINC000031729273 202208010 /nfs/dbraw/zinc/20/80/10/202208010.db2.gz IXLYGQXUXONYKG-MRXNPFEDSA-N 0 0 341.411 2.392 50 10 EECARN O=C1N=C(N2CCOCC2)S/C1=C\c1ccc(-n2ccnc2)cc1 ZINC000032743590 202232474 /nfs/dbraw/zinc/23/24/74/202232474.db2.gz FFQFOFASKUWOHT-PTNGSMBKSA-N 0 0 340.408 2.175 50 10 EECARN Cc1oc2c(c1C(=O)NC[C@@H]1CCCO1)C(=O)c1ccccc1C2=O ZINC000000079316 201431366 /nfs/dbraw/zinc/43/13/66/201431366.db2.gz UQPPEIMDIHYWRS-NSHDSACASA-N 0 0 339.347 2.272 50 10 EECARN COC(=O)[C@@H](C)N1C(=O)/C(=C/c2ccc(OC)cc2)SC1=S ZINC000001236360 283931896 /nfs/dbraw/zinc/93/18/96/283931896.db2.gz DXRYHIVTXJZNBI-ZPBHHCQCSA-N 0 0 337.422 2.458 50 10 EECARN COCCNc1cc(N(C)C)c(N)c2c1C(=O)c1ccccc1C2=O ZINC000006664833 277535620 /nfs/dbraw/zinc/53/56/20/277535620.db2.gz GLFXHPFBKIXUQD-UHFFFAOYSA-N 0 0 339.395 2.169 50 10 EECARN O=c1nc(Sc2ncc([N+](=O)[O-])s2)nc2ccc(Cl)cn12 ZINC000017117921 462995594 /nfs/dbraw/zinc/99/55/94/462995594.db2.gz SPFNZYVLICBSRO-UHFFFAOYSA-N 0 0 341.761 2.259 50 10 EECARN O=c1[nH]n(C2CCOCC2)c2c1[C@@H](c1ccc(O)c(O)c1)CC(=O)N2 ZINC000095478866 463093333 /nfs/dbraw/zinc/09/33/33/463093333.db2.gz DJOUDGYCBFFLOO-LLVKDONJSA-N 0 0 345.355 2.063 50 10 EECARN CN(C)c1ccc([C@H](CNC(=O)C(C)(C)C)N2CCOCC2)cc1 ZINC000020603939 202049891 /nfs/dbraw/zinc/04/98/91/202049891.db2.gz LVZCTALVYPZJKG-KRWDZBQOSA-N 0 0 333.476 2.288 50 10 EECARN C[C@H](c1ccccc1O)N(C)S(=O)(=O)c1ncn(C)c1Cl ZINC000038109394 202112498 /nfs/dbraw/zinc/11/24/98/202112498.db2.gz LMLGRYCOXMFCEQ-SECBINFHSA-N 0 0 329.809 2.161 50 10 EECARN Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1-c1ccccc1C ZINC000000313299 462554444 /nfs/dbraw/zinc/55/44/44/462554444.db2.gz MFZOOFFPRFYFGX-UHFFFAOYSA-N 0 0 339.420 2.317 50 10 EECARN COc1ccc2c(c1OC)C(=O)N1N=C(c3ccc(O)cc3O)C[C@H]21 ZINC000001458801 462582909 /nfs/dbraw/zinc/58/29/09/462582909.db2.gz DEKCAPSOTIRXGJ-CYBMUJFWSA-N 0 0 340.335 2.420 50 10 EECARN COC(=O)c1c(C)sc([C@@H](O)C(=O)c2cccc(OC)c2)c1O ZINC000006668004 462696348 /nfs/dbraw/zinc/69/63/48/462696348.db2.gz UUHRJQUFGZJZKV-AWEZNQCLSA-N 0 0 336.365 2.474 50 10 EECARN Cc1csc(NC(=O)Cc2c(C)c3ccc(O)c(O)c3oc2=O)n1 ZINC000009530493 462803776 /nfs/dbraw/zinc/80/37/76/462803776.db2.gz QJLSGNYIILZGNM-UHFFFAOYSA-N 0 0 346.364 2.459 50 10 EECARN C[C@H](NCc1ccc(N2CCOCC2)cc1)c1nnc2ccccn21 ZINC000015593733 462957370 /nfs/dbraw/zinc/95/73/70/462957370.db2.gz HDYDERFDXBAYHL-HNNXBMFYSA-N 0 0 337.427 2.417 50 10 EECARN O=C1/C(=C\c2ccccc2F)SC(=S)N1CN1CCOCC1 ZINC000019781630 202019802 /nfs/dbraw/zinc/01/98/02/202019802.db2.gz CGIXHGDOEBBSHK-UKTHLTGXSA-N 0 0 338.429 2.317 50 10 EECARN COc1cc(OC)c(OC)cc1C=C1C(=O)OC2(CCCC2)OC1=O ZINC000000382154 201466747 /nfs/dbraw/zinc/46/67/47/201466747.db2.gz GIJLQRFKIBMSPK-UHFFFAOYSA-N 0 0 348.351 2.466 50 10 EECARN CC(=O)NN1C(=O)/C(=C\C2=Cc3ccccc3OC2)SC1=S ZINC000013731671 277038244 /nfs/dbraw/zinc/03/82/44/277038244.db2.gz GYACUFQVKHCFGL-NTUHNPAUSA-N 0 0 332.406 2.258 50 10 EECARN CC(=O)N1[C@H](C(=O)N2CCCCC2)CS[C@H]1c1ccccc1O ZINC000004699300 278075327 /nfs/dbraw/zinc/07/53/27/278075327.db2.gz FNTXAWXJOBOBSX-YOEHRIQHSA-N 0 0 334.441 2.367 50 10 EECARN CC(=O)N1CCN(C2=NC(=O)/C(=C\c3ccc(Cl)cc3)S2)CC1 ZINC000004862843 462639849 /nfs/dbraw/zinc/63/98/49/462639849.db2.gz OIGLUCNIDIXAFI-GXDHUFHOSA-N 0 0 349.843 2.474 50 10 EECARN COc1ccc(N2CCN(C(=O)c3[nH]nc(N)c3Cl)[C@@H](C)C2)cc1 ZINC000217695443 536691035 /nfs/dbraw/zinc/69/10/35/536691035.db2.gz RTOSCUVUOYHBEM-JTQLQIEISA-N 0 0 349.822 2.005 50 10 EECARN CC[NH+](CC)CCNC=C1C(=O)[N-]C(=O)N(C2CCCCC2)C1=O ZINC000103096630 1358324025 /nfs/dbraw/zinc/32/40/25/1358324025.db2.gz VVJMIXNCRZZULN-OWBHPGMISA-N 0 0 336.436 2.053 50 10 EECARN COc1ccc(N(CCC(N)=O)CC(=O)N(C(C)C)C(C)C)cc1 ZINC000022012759 202077622 /nfs/dbraw/zinc/07/76/22/202077622.db2.gz YCCCQAFYDFSRCI-UHFFFAOYSA-N 0 0 335.448 2.022 50 10 EECARN CCC1=Nc2ncnn2[C@H](c2ccc(N(C)C)cc2)C1C(=O)OC ZINC000006721138 201692189 /nfs/dbraw/zinc/69/21/89/201692189.db2.gz YCFGPJAUTPSCFE-OAHLLOKOSA-N 0 0 327.388 2.196 50 10 EECARN COCCCn1cnnc1Cn1ccnc1-c1ccc(N(C)C)cc1 ZINC000072171667 203180301 /nfs/dbraw/zinc/18/03/01/203180301.db2.gz WMDSRKNSJBPCGZ-UHFFFAOYSA-N 0 0 340.431 2.292 50 10 EECARN CCOC(=O)[C@@H](Cc1ccc(N)cc1)N1C(=O)c2ccccc2C1=O ZINC000000262280 462551562 /nfs/dbraw/zinc/55/15/62/462551562.db2.gz RYROTMZMTMCWEP-MRXNPFEDSA-N 0 0 338.363 2.039 50 10 EECARN COc1ccc(-n2nnnc2CNC(=O)Nc2cccc(C)c2)cc1 ZINC000009571346 462804059 /nfs/dbraw/zinc/80/40/59/462804059.db2.gz WTNJJGILKMMZHG-UHFFFAOYSA-N 0 0 338.371 2.301 50 10 EECARN Cc1[nH]c(=S)[nH]c(=O)c1CCC(=O)NCc1ccc(N(C)C)cc1 ZINC000010433367 462819914 /nfs/dbraw/zinc/81/99/14/462819914.db2.gz XRSPBKCSPCYHOA-UHFFFAOYSA-N 0 0 346.456 2.056 50 10 EECARN CC12CN3CC(c4ccccc4)(CN(C1)C3c1ccccc1O)[C@H]2O ZINC000035585712 463432846 /nfs/dbraw/zinc/43/28/46/463432846.db2.gz TVCINLRBECBVSU-SAOGTBAESA-N 0 0 336.435 2.341 50 10 biogenic EECARN COC(=O)CCNc1ccc(O)c2c1C(=O)c1ccccc1C2=O ZINC000003878836 682700739 /nfs/dbraw/zinc/70/07/39/682700739.db2.gz YPAXZARCKVMKEA-UHFFFAOYSA-N 0 0 325.320 2.143 50 10 EECARN C[C@@H](c1ccccc1O)N(C)S(=O)(=O)c1ncn(C)c1Cl ZINC000038109393 202111959 /nfs/dbraw/zinc/11/19/59/202111959.db2.gz LMLGRYCOXMFCEQ-VIFPVBQESA-N 0 0 329.809 2.161 50 10 EECARN CCOc1ccc(/C=C2/SC(=S)N(CC(=O)OC)C2=O)cc1 ZINC000032708031 202231013 /nfs/dbraw/zinc/23/10/13/202231013.db2.gz ZCHFCTSNSZPMEI-XYOKQWHBSA-N 0 0 337.422 2.460 50 10 EECARN Cc1cc(C)n2nc(SCC(=O)c3ccc(O)c(O)c3)nc2n1 ZINC000004313219 462630751 /nfs/dbraw/zinc/63/07/51/462630751.db2.gz OQGKHNLYKQLVED-UHFFFAOYSA-N 0 0 330.369 2.127 50 10 EECARN C[C@@H]1O[C@H](Nc2ccc(/N=N/c3ccccc3)cc2)[C@H](O)[C@H](O)[C@H]1O ZINC000017885391 463003773 /nfs/dbraw/zinc/00/37/73/463003773.db2.gz XGASUXNFWLJGAS-UZOCJORNSA-N 0 0 343.383 2.341 50 10 EECARN COc1ccc(S(=O)(=O)NCc2ccc(N(C)C)cc2)cc1F ZINC000030324613 202195130 /nfs/dbraw/zinc/19/51/30/202195130.db2.gz KZUBQDCKQDHVCS-UHFFFAOYSA-N 0 0 338.404 2.379 50 10 EECARN O=C1NC(=S)NC(=O)C1=CNc1cccc(Nc2ccccc2)c1 ZINC000031434509 202206035 /nfs/dbraw/zinc/20/60/35/202206035.db2.gz QTKPPAVOXYIASR-UHFFFAOYSA-N 0 0 338.392 2.257 50 10 EECARN COC(=O)CN1C(=O)S/C(=C/c2ccc(N3CCCC3)cc2)C1=O ZINC000004687741 201610610 /nfs/dbraw/zinc/61/06/10/201610610.db2.gz OYYJPSGZQOSTFX-GXDHUFHOSA-N 0 0 346.408 2.496 50 10 EECARN Cn1cc(/C=C2/SC(N3CCOCC3)=NC2=O)c2ccccc21 ZINC000000526755 294196392 /nfs/dbraw/zinc/19/63/92/294196392.db2.gz VXJXFQHAQUSADA-XNTDXEJSSA-N 0 0 327.409 2.481 50 10 EECARN COc1ccc(N2CCN(C(=O)Cc3c(C)noc3C)CC2)cc1 ZINC000007284193 462729121 /nfs/dbraw/zinc/72/91/21/462729121.db2.gz LCPVWFCDZQGSHB-UHFFFAOYSA-N 0 0 329.400 2.191 50 10 EECARN CN(C)c1ccc(CNC(=O)CSC(=S)N2CCCC2)cc1 ZINC000007484324 462737023 /nfs/dbraw/zinc/73/70/23/462737023.db2.gz XAGZOSHUBDFUGQ-UHFFFAOYSA-N 0 0 337.514 2.483 50 10 EECARN CCCOc1c(C=C2C(=O)N(C)C(=O)N(C)C2=O)cccc1OCC ZINC000014197415 462918577 /nfs/dbraw/zinc/91/85/77/462918577.db2.gz DKPCIHPDAFMMHO-UHFFFAOYSA-N 0 0 346.383 2.308 50 10 EECARN CC(=O)N1c2ccccc2C[C@H]1C(=O)NCc1ccc(N(C)C)cc1 ZINC000015773359 462962367 /nfs/dbraw/zinc/96/23/67/462962367.db2.gz NNOPMHFYHBUYHJ-IBGZPJMESA-N 0 0 337.423 2.347 50 10 EECARN COCCCN1C(=O)/C(=C\c2ccc(O)cc2)C(C(=O)OC)=C1C ZINC000002306958 201528223 /nfs/dbraw/zinc/52/82/23/201528223.db2.gz IQLFYCIMAZIPLU-PTNGSMBKSA-N 0 0 331.368 2.101 50 10 EECARN CCOc1c(Cl)cc(C=C2C(=O)NC(=S)NC2=O)cc1Cl ZINC000000441284 276367716 /nfs/dbraw/zinc/36/77/16/276367716.db2.gz UHPRFFLOEVDOJS-UHFFFAOYSA-N 0 0 345.207 2.306 50 10 EECARN COc1cccc(O)c1CN1CCN(C(=O)c2ccccc2)CC1 ZINC000055371063 463312459 /nfs/dbraw/zinc/31/24/59/463312459.db2.gz USNSDKLNGUYLJO-UHFFFAOYSA-N 0 0 326.396 2.359 50 10 EECARN CC(C)(C)O[C@@H]1C[C@H](O)Cc2c(O)c3c(O)ccc(O)c3c(O)c21 ZINC000248169247 464736776 /nfs/dbraw/zinc/73/67/76/464736776.db2.gz QQRYTCXQPCBFMP-DTVLGXAZSA-N 0 0 334.368 2.048 50 10 EECARN COCCNC(=O)COC(=O)c1ccc(-n2c(C)ccc2C)cc1 ZINC000004541449 210216454 /nfs/dbraw/zinc/21/64/54/210216454.db2.gz GGDJCIYFZQUBNI-UHFFFAOYSA-N 0 0 330.384 2.014 50 10 EECARN O=C1OC2(CCCCC2)OC(=O)C1=CNc1ccc2c(c1)OCO2 ZINC000100804847 219107318 /nfs/dbraw/zinc/10/73/18/219107318.db2.gz POPUUFAHMSQJQZ-UHFFFAOYSA-N 0 0 331.324 2.472 50 10 EECARN CCN1c2ccccc2S/C1=C\C=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000202377506 564177432 /nfs/dbraw/zinc/17/74/32/564177432.db2.gz GFMCDQXHMXXTLQ-UVTDQMKNSA-N 0 0 343.408 2.437 50 10 EECARN COc1ccc(/C=C2\NC(=S)N(C)C2=O)cc1Br ZINC000004725628 210261539 /nfs/dbraw/zinc/26/15/39/210261539.db2.gz DABICTVNIFFDEF-TWGQIWQCSA-N 0 0 327.203 2.145 50 10 EECARN CC[C@H](C)N1C(=O)C(=CN[C@@H](C)c2ccccc2)C(=O)NC1=S ZINC000097969277 219065464 /nfs/dbraw/zinc/06/54/64/219065464.db2.gz KTLGVBLLQAZAKD-GUKYVBMTSA-N 0 0 331.441 2.263 50 10 EECARN O=C1Nc2ccccc2/C1=C/c1nc2ccccc2c(=O)n1CCCO ZINC000004028755 210103101 /nfs/dbraw/zinc/10/31/01/210103101.db2.gz MRUIHJWMAQHOGS-QINSGFPZSA-N 0 0 347.374 2.272 50 10 biogenic EECARN N=C1/C(=C\c2ccc(O)cc2)C(=O)N=C2SC(N3CCCC3)=NN21 ZINC000020356247 283269121 /nfs/dbraw/zinc/26/91/21/283269121.db2.gz QXMGAVSTLZIDLI-AOAZTSALSA-N 0 0 341.396 2.065 50 10 EECARN O=C1/C(=C/c2cccs2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 ZINC000002069267 296312537 /nfs/dbraw/zinc/31/25/37/296312537.db2.gz JKCQEAOLCMVAGR-KZSPTFSBSA-N 0 0 345.492 2.136 50 10 EECARN O=C1Nc2ccccc2/C1=C1/SC(=S)N(C[C@@H]2CCCO2)C1=O ZINC000001220133 284928339 /nfs/dbraw/zinc/92/83/39/284928339.db2.gz JXHKAFWUUUPKKJ-LZTQFINJSA-N 0 0 346.433 2.389 50 10 EECARN O=C1N=C(N2CCOCC2)S/C1=C/c1ccc(Br)o1 ZINC000002444606 296354920 /nfs/dbraw/zinc/35/49/20/296354920.db2.gz UZQROFHRMBKSQF-VQHVLOKHSA-N 0 0 343.202 2.345 50 10 EECARN CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000004758049 210271694 /nfs/dbraw/zinc/27/16/94/210271694.db2.gz XISVLIQZABDNTH-UHFFFAOYSA-N 0 0 334.353 2.175 50 10 EECARN COc1ccc(N2CCN(C(=O)c3c(C)nn(C)c3C)CC2)cc1 ZINC000027982753 135740188 /nfs/dbraw/zinc/74/01/88/135740188.db2.gz SJNDOYNWWVFSAX-UHFFFAOYSA-N 0 0 328.416 2.008 50 10 EECARN CC(=O)N1CCN(C2=NC(=O)/C(=C/c3ccc(Cl)cc3)S2)CC1 ZINC000000114335 275768027 /nfs/dbraw/zinc/76/80/27/275768027.db2.gz OIGLUCNIDIXAFI-UVTDQMKNSA-N 0 0 349.843 2.474 50 10 EECARN CC1(C)OC(=O)C(=CNC(=O)c2cc(Cl)cc(Cl)c2)C(=O)O1 ZINC000001382430 462580026 /nfs/dbraw/zinc/58/00/26/462580026.db2.gz DKVSHTIQWCFYTE-UHFFFAOYSA-N 0 0 344.150 2.443 50 10 EECARN COc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccsc2)C1=O ZINC000004808795 462638446 /nfs/dbraw/zinc/63/84/46/462638446.db2.gz ZUVYDHBNOGOQSK-FLIBITNWSA-N 0 0 328.349 2.423 50 10 EECARN COc1ccc(N2CCN(C(=O)Cc3csc(C)n3)CC2)cc1 ZINC000011866060 462839485 /nfs/dbraw/zinc/83/94/85/462839485.db2.gz WJTDPBSACNQYMV-UHFFFAOYSA-N 0 0 331.441 2.351 50 10 EECARN CC(C)(C)O[C@@H]1C[C@H](O)Cc2c(O)c3c(O)ccc(O)c3c(O)c21 ZINC000248169248 464736425 /nfs/dbraw/zinc/73/64/25/464736425.db2.gz QQRYTCXQPCBFMP-NRMKKVEVSA-N 0 0 334.368 2.048 50 10 EECARN COc1ccc(N(CCC(N)=O)CC(=O)N[C@H]2CCCC[C@@H]2C)cc1 ZINC000032757634 212834988 /nfs/dbraw/zinc/83/49/88/212834988.db2.gz RCTHYBGBSFTNBB-YOEHRIQHSA-N 0 0 347.459 2.072 50 10 EECARN CC[C@H](C)CNC=C1C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O ZINC000001813147 462587880 /nfs/dbraw/zinc/58/78/80/462587880.db2.gz OUKYIBJWALMXPZ-AVMBBCFPSA-N 0 0 335.791 2.442 50 10 EECARN CN(C)c1ccc(CNC(=O)C2CCN(C(=O)C3CC3)CC2)cc1 ZINC000018215034 463009092 /nfs/dbraw/zinc/00/90/92/463009092.db2.gz LCKTZXSMPONUTH-UHFFFAOYSA-N 0 0 329.444 2.017 50 10 EECARN COc1ccc(N=CC2C(=O)OC(C)(C)OC2=O)c2ncccc12 ZINC000108716281 463622756 /nfs/dbraw/zinc/62/27/56/463622756.db2.gz IACRKBAELNPUCV-UHFFFAOYSA-N 0 0 328.324 2.375 50 10 EECARN COc1ccc(N2CCN(CC(=O)c3ccc(O)cc3O)CC2)cc1 ZINC000036056621 536695963 /nfs/dbraw/zinc/69/59/63/536695963.db2.gz VNBMDIPHLQJKKP-UHFFFAOYSA-N 0 0 342.395 2.111 50 10 EECARN COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(N(C)C)cc2)C1=O ZINC000004457141 210193595 /nfs/dbraw/zinc/19/35/95/210193595.db2.gz GVFFHOHUGGYMHG-YWEFTTLKSA-N 0 0 334.397 2.350 50 10 EECARN COC(=O)C=C1NN(c2ccccc2)C([O-])=C1C(C)=[NH+]CC(C)C ZINC000009356319 211074262 /nfs/dbraw/zinc/07/42/62/211074262.db2.gz OFGWZIAFPSZGFL-LGMDPLHJSA-N 0 0 329.400 2.472 50 10 EECARN COC(=O)Cc1c(C)c2ccc([O-])c(C[NH+]3CCCC3)c2oc1=O ZINC000000489924 462566631 /nfs/dbraw/zinc/56/66/31/462566631.db2.gz GWYINCCJRGTRLX-UHFFFAOYSA-N 0 0 331.368 2.118 50 10 biogenic EECARN COc1ccc(/C=C2\SC(=S)N(CCCC(N)=O)C2=O)cc1 ZINC000013603309 462896879 /nfs/dbraw/zinc/89/68/79/462896879.db2.gz PQFZETZMDXGXDX-XFXZXTDPSA-N 0 0 336.438 2.162 50 10 EECARN COc1ccc(N2CCN(C(=O)CN(C)c3ccccc3)CC2)cc1 ZINC000006911048 536680636 /nfs/dbraw/zinc/68/06/36/536680636.db2.gz YNKYRCSJBMSONT-UHFFFAOYSA-N 0 0 339.439 2.480 50 10 EECARN COc1cccc(C(=O)NC2=N[C@H](c3cccc(F)c3)CC(=O)N2)c1 ZINC000020135471 212105180 /nfs/dbraw/zinc/10/51/80/212105180.db2.gz YZASNQGGENJBHG-HNNXBMFYSA-N 0 0 341.342 2.181 50 10 EECARN Cc1ccc(NC(=O)Cc2c(C)c3ccc(O)c(O)c3oc2=O)nc1 ZINC000008990926 211028816 /nfs/dbraw/zinc/02/88/16/211028816.db2.gz CLULLWGSQSCOIB-UHFFFAOYSA-N 0 0 340.335 2.397 50 10 EECARN COc1cc(OC)c([C@@H]2NCCc3cc(O)c(O)cc32)cc1OC ZINC000003719665 286240236 /nfs/dbraw/zinc/24/02/36/286240236.db2.gz WDUBPLAZSFKTLW-GOSISDBHSA-N 0 0 331.368 2.359 50 10 EECARN CC[C@@H](C)Oc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1 ZINC000000303067 462554107 /nfs/dbraw/zinc/55/41/07/462554107.db2.gz SDKCVGAEODGAEO-LLVKDONJSA-N 0 0 332.425 2.463 50 10 EECARN CC(=O)NN1C(=O)/C(=C/c2ccc(Br)o2)SC1=S ZINC000001091128 462576795 /nfs/dbraw/zinc/57/67/95/462576795.db2.gz TXLJNTGPMJQXJR-DAXSKMNVSA-N 0 0 347.215 2.294 50 10 EECARN O=C1NC(=S)NC(=O)C1=Cc1ccccc1OCc1ccccc1 ZINC000001580988 462583592 /nfs/dbraw/zinc/58/35/92/462583592.db2.gz MFFGWQOQICUSKO-UHFFFAOYSA-N 0 0 338.388 2.180 50 10 EECARN O=C1[N-]C(=O)N(c2ccccc2F)C(=O)/C1=C/c1ccc(O)cc1 ZINC000004825069 462638728 /nfs/dbraw/zinc/63/87/28/462638728.db2.gz KYFOYHGUQYIOFT-FMIVXFBMSA-N 0 0 326.283 2.198 50 10 EECARN COC(=O)c1c(CN2CCc3n[nH]cc3C2)c2cc(F)ccc2n1C ZINC000895387421 684572636 /nfs/dbraw/zinc/57/26/36/684572636.db2.gz AODAQQIFVGTOIX-UHFFFAOYSA-N 0 0 342.374 2.385 50 10 EECARN Oc1ccc(F)cc1CN(CCN1CCOCC1)Cc1ccco1 ZINC000055167382 214282117 /nfs/dbraw/zinc/28/21/17/214282117.db2.gz HJFODJXXUOMHCU-UHFFFAOYSA-N 0 0 334.391 2.459 50 10 EECARN O=C1/C(=C\[C@@H]2CC=CCC2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 ZINC000102794906 296312585 /nfs/dbraw/zinc/31/25/85/296312585.db2.gz VBZDNIQQRWGYJF-XGFGGAMFSA-N 0 0 343.495 2.274 50 10 EECARN CN1C(=O)C(=CNc2cccc(C(F)(F)F)c2)C(=O)N(C)C1=O ZINC000006413613 210630923 /nfs/dbraw/zinc/63/09/23/210630923.db2.gz LWUQPVSGMJUFLK-UHFFFAOYSA-N 0 0 327.262 2.052 50 10 EECARN CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(Cl)cc(OC)c1O ZINC000000451792 462563407 /nfs/dbraw/zinc/56/34/07/462563407.db2.gz JVBGPWAGGYAUMW-GFCCVEGCSA-N 0 0 340.763 2.245 50 10 EECARN CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(Cl)cc(OC)c1O ZINC000000451791 462563844 /nfs/dbraw/zinc/56/38/44/462563844.db2.gz JVBGPWAGGYAUMW-LBPRGKRZSA-N 0 0 340.763 2.245 50 10 EECARN COc1ccc(N2CCOCC2)c(NC(=O)c2ccc([N+](=O)[O-])o2)c1 ZINC000007496689 462738636 /nfs/dbraw/zinc/73/86/36/462738636.db2.gz GIWPDDCIYAJVRI-UHFFFAOYSA-N 0 0 347.327 2.285 50 10 EECARN CN1c2ccccc2C(C)(C)/C1=C\C=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000255354197 539690328 /nfs/dbraw/zinc/69/03/28/539690328.db2.gz NWDZCIALNQFMGM-RVDMUPIBSA-N 0 0 339.395 2.275 50 10 EECARN O=C(C[C@H]1SC(=S)NC1=O)Nc1ccc(Br)cc1 ZINC000034926768 213001166 /nfs/dbraw/zinc/00/11/66/213001166.db2.gz LAKNDSSREWJBSH-MRVPVSSYSA-N 0 0 345.243 2.294 50 10 EECARN CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccccc1OCC(N)=O ZINC000013914539 211655925 /nfs/dbraw/zinc/65/59/25/211655925.db2.gz AKLXBYWHZLCAGG-WJDWOHSUSA-N 0 0 335.363 2.357 50 10 EECARN COc1cccc(/C=C2/SC(N3C[C@@H](C)O[C@@H](C)C3)=NC2=O)c1O ZINC000004812588 210283687 /nfs/dbraw/zinc/28/36/87/210283687.db2.gz IYDVHYBSQWPNII-WMNKIYBBSA-N 0 0 348.424 2.480 50 10 EECARN COc1ccccc1N1C(=O)C/C(=C2\c3ccccc3N(C)C2=O)C1=O ZINC000008990747 278051639 /nfs/dbraw/zinc/05/16/39/278051639.db2.gz YTFBMTOSVXQHKS-AQTBWJFISA-N 0 0 348.358 2.389 50 10 EECARN O=C(c1cccc(O)c1O)N1CCC[C@@]2(CCC(=O)N(C3CC3)C2)C1 ZINC000077393990 462979957 /nfs/dbraw/zinc/97/99/57/462979957.db2.gz ITZGCHLWBSFLMO-LJQANCHMSA-N 0 0 344.411 2.105 50 10 EECARN CCOC(=O)CC(=O)CSc1nnc2c(n1)[nH]c1ccccc12 ZINC000018039861 463004706 /nfs/dbraw/zinc/00/47/06/463004706.db2.gz UUZWYCOJNRRIAP-UHFFFAOYSA-N 0 0 330.369 2.121 50 10 EECARN Cc1ccc(/C=C2/SC(=S)N(CN3CCOCC3)C2=O)cc1 ZINC000019990339 463024685 /nfs/dbraw/zinc/02/46/85/463024685.db2.gz BZVGZKSOYUJCLK-GXDHUFHOSA-N 0 0 334.466 2.486 50 10 EECARN COc1ccc(C2=NN(CCO)C(=O)/C2=C\c2ccccc2O)cc1 ZINC000102411870 219201158 /nfs/dbraw/zinc/20/11/58/219201158.db2.gz SEWUBNFJQCXQRW-VBKFSLOCSA-N 0 0 338.363 2.023 50 10 EECARN Cc1ccc(-n2nnnc2SCC(=O)c2ccc(O)c(O)c2)cc1 ZINC000000545196 209657445 /nfs/dbraw/zinc/65/74/45/209657445.db2.gz MVIWFFDPSPYDKQ-UHFFFAOYSA-N 0 0 342.380 2.357 50 10 EECARN CC(C)CC(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCOCC1 ZINC000020603864 212152831 /nfs/dbraw/zinc/15/28/31/212152831.db2.gz SDUQHMBOJQISQO-GOSISDBHSA-N 0 0 333.476 2.288 50 10 EECARN COc1cc(OC)c([C@H]2NCCc3cc(O)c(O)cc32)cc1OC ZINC000003719666 286240403 /nfs/dbraw/zinc/24/04/03/286240403.db2.gz WDUBPLAZSFKTLW-SFHVURJKSA-N 0 0 331.368 2.359 50 10 EECARN Oc1ccc(Br)cc1CN1CCN(c2ncccn2)CC1 ZINC000023281850 304844864 /nfs/dbraw/zinc/84/48/64/304844864.db2.gz JLLRGMKUCWHXEP-UHFFFAOYSA-N 0 0 349.232 2.267 50 10 EECARN CCN1C(=O)C(=Cc2ccc(N(C)C)cc2)C(=O)N(CC)C1=S ZINC000000173449 276145713 /nfs/dbraw/zinc/14/57/13/276145713.db2.gz WSARKVPGXLRBJI-UHFFFAOYSA-N 0 0 331.441 2.132 50 10 EECARN CCN1C(=O)/C(=C\c2ccc(OC)c([N+](=O)[O-])c2)C(C(=O)OC)=C1C ZINC000000257915 462551211 /nfs/dbraw/zinc/55/12/11/462551211.db2.gz RTLSYZRBNGGTTM-WQLSENKSSA-N 0 0 346.339 2.296 50 10 EECARN COCCN1C(=O)/C(=C/c2ccc(OC)c(O)c2)SC1=S ZINC000002929641 462608140 /nfs/dbraw/zinc/60/81/40/462608140.db2.gz FOEGLDQYTHKESR-WQLSENKSSA-N 0 0 325.411 2.248 50 10 EECARN COc1ccc2c(c1)CCCN2CC(=O)Nc1sccc1C(N)=O ZINC000008725857 462793411 /nfs/dbraw/zinc/79/34/11/462793411.db2.gz QOTXBHASGKZAAF-UHFFFAOYSA-N 0 0 345.424 2.247 50 10 EECARN COc1cccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c1OC(C)C ZINC000004723777 210260261 /nfs/dbraw/zinc/26/02/61/210260261.db2.gz PMJSXDIYSMXGSB-UHFFFAOYSA-N 0 0 348.424 2.081 50 10 EECARN O=C1NC(=S)NC(=O)C1=Cc1cccn1-c1cccc([N+](=O)[O-])c1 ZINC000004700960 210253579 /nfs/dbraw/zinc/25/35/79/210253579.db2.gz SLTYDQPNENKFTD-UHFFFAOYSA-N 0 0 342.336 2.140 50 10 EECARN CC(C)(C)O[C@H]1C[C@@H](O)Cc2c(O)c3c(O)ccc(O)c3c(O)c21 ZINC000004568181 210223489 /nfs/dbraw/zinc/22/34/89/210223489.db2.gz QQRYTCXQPCBFMP-FQPOAREZSA-N 0 0 334.368 2.048 50 10 EECARN CCC[NH+]=C(C)C1=C([O-])N(c2ccc(OC)cc2)NC1=CC(=O)OC ZINC000004999626 210356424 /nfs/dbraw/zinc/35/64/24/210356424.db2.gz REVQUWMVMAJZAB-ATVHPVEESA-N 0 0 345.399 2.235 50 10 EECARN CN1C(=O)C(=CNc2cc(Cl)cc(Cl)c2)C(=O)N(C)C1=O ZINC000002550922 462594791 /nfs/dbraw/zinc/59/47/91/462594791.db2.gz SSSQBIJAJCQPBJ-UHFFFAOYSA-N 0 0 328.155 2.340 50 10 EECARN COc1ccc(Cl)cc1NC(=O)C[C@@H]1SC(=S)NC1=O ZINC000034926879 213000729 /nfs/dbraw/zinc/00/07/29/213000729.db2.gz GZNFIQDMXJZSEI-VIFPVBQESA-N 0 0 330.818 2.194 50 10 EECARN CN1C(=O)C(=Cc2csc(-c3ccccc3)n2)C(=O)N(C)C1=O ZINC000032751831 212834677 /nfs/dbraw/zinc/83/46/77/212834677.db2.gz UDUZTWHWDZXGSE-UHFFFAOYSA-N 0 0 327.365 2.244 50 10 EECARN O=C1NC(=S)S/C1=C1\C(=O)Nc2ccc(Br)cc21 ZINC000001082429 284867968 /nfs/dbraw/zinc/86/79/68/284867968.db2.gz 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Cc1cc(C(=O)CN2CCNC(=O)C2)c(C)n1-c1ccc(C)cc1 ZINC000012646020 211427517 /nfs/dbraw/zinc/42/75/17/211427517.db2.gz TXNHZLNKRHNJPB-UHFFFAOYSA-N 0 0 325.412 2.017 50 10 EECARN COc1ccc(-n2nnnc2CNC(=O)Nc2ccc(C)cc2)cc1 ZINC000009571347 277867082 /nfs/dbraw/zinc/86/70/82/277867082.db2.gz PUUYMJFVISTIIE-UHFFFAOYSA-N 0 0 338.371 2.301 50 10 EECARN COc1cccc(/C=C2/SC(N3C[C@@H](C)O[C@H](C)C3)=NC2=O)c1O ZINC000004812587 278006919 /nfs/dbraw/zinc/00/69/19/278006919.db2.gz IYDVHYBSQWPNII-PRRORJFTSA-N 0 0 348.424 2.480 50 10 EECARN CC[C@@H](C)N1C(=O)/C(=C\c2ccc(OC)c(OC)c2)C(=O)NC1=S ZINC000005908097 280103886 /nfs/dbraw/zinc/10/38/86/280103886.db2.gz VTWPNKDTDFSRIH-BKLZJWBFSA-N 0 0 348.424 2.129 50 10 EECARN O=C1/C(=C/c2cccnc2)SC(=S)N1C1=C[C@@H]2OCO[C@H]2C=C1 ZINC000026771495 280246835 /nfs/dbraw/zinc/24/68/35/280246835.db2.gz PXMBMNUNRHBUDY-QNVQFBBUSA-N 0 0 344.417 2.478 50 10 EECARN COc1cccc(/C=C2\SC(N3CCOCC3)=NC2=O)c1OC ZINC000013942185 462906801 /nfs/dbraw/zinc/90/68/01/462906801.db2.gz 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COc1cccc(C(=O)NC2=N[C@@H](c3cccc(F)c3)CC(=O)N2)c1 ZINC000020135468 212104988 /nfs/dbraw/zinc/10/49/88/212104988.db2.gz YZASNQGGENJBHG-OAHLLOKOSA-N 0 0 341.342 2.181 50 10 EECARN O=C1N=C(N2CCOCC2)S/C1=C/C1=Cc2ccccc2OC1 ZINC000000080576 296354851 /nfs/dbraw/zinc/35/48/51/296354851.db2.gz GCGRCTVWLSKSEZ-XNTDXEJSSA-N 0 0 328.393 2.308 50 10 EECARN CSC1=NSC2=NC(=O)/C(=C\c3ccc4c(c3)OCO4)C(=N)N12 ZINC000003894844 277508365 /nfs/dbraw/zinc/50/83/65/277508365.db2.gz CKWAXJPNKBISHW-KRYVFPOLSA-N 0 0 346.393 2.355 50 10 EECARN COC(=O)CN1C(=O)/C(=C\c2ccc(N(C)C)cc2)SC1=S ZINC000001219123 462577374 /nfs/dbraw/zinc/57/73/74/462577374.db2.gz BGUKLHIMICEUNB-XYOKQWHBSA-N 0 0 336.438 2.127 50 10 EECARN Cn1ccc(C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)n1 ZINC000004179327 462628672 /nfs/dbraw/zinc/62/86/72/462628672.db2.gz WVYNZUUHXPIZSY-UHFFFAOYSA-N 0 0 331.331 2.448 50 10 EECARN CN1C(=O)C(=CNc2cccc3ccccc32)C(=O)N(C)C1=S ZINC000006056781 462676457 /nfs/dbraw/zinc/67/64/57/462676457.db2.gz 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