smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSC1=NSC2=NC(=O)/C(=C/c3cccn3-c3ccccc3)C(=N)N12 ZINC000096462585 700459331 /nfs/dbraw/zinc/45/93/31/700459331.db2.gz VKTLRPBBGCHJLE-RBOLIFNISA-N 0 0 367.459 3.417 10 10 FGCERN Nc1ncccc1OCc1ccccc1CS(=O)(=O)c1ccccc1 ZINC000038894876 205023890 /nfs/dbraw/zinc/02/38/90/205023890.db2.gz BGPPUVHHJZTTDF-UHFFFAOYSA-N 0 0 354.431 3.217 10 10 FGCERN NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2 ZINC000001205673 493789213 /nfs/dbraw/zinc/78/92/13/493789213.db2.gz VQNQQBXEORLNLV-DAYGRLMNSA-N 0 0 371.418 3.069 10 10 FGCERN C[C@@H]1C[C@@H]1NC(=O)CCCN1C(=O)/C(=C/c2cccs2)SC1=S ZINC000075517154 494782687 /nfs/dbraw/zinc/78/26/87/494782687.db2.gz USGUULANKPFTFK-WJKCFPCCSA-N 0 0 366.533 3.254 10 10 FGCERN CCN(CC)c1ccc(CNC(=O)N[C@H](C)c2nnc3n2CCCC3)cc1 ZINC000178566129 496501101 /nfs/dbraw/zinc/50/11/01/496501101.db2.gz WEBALBNGUCNUMF-OAHLLOKOSA-N 0 0 370.501 3.021 10 10 FGCERN CCCC(=O)N[C@@H]1CCC[N@H+](Cc2cccc(Br)c2[O-])C1 ZINC000092708460 700440256 /nfs/dbraw/zinc/44/02/56/700440256.db2.gz MWBNOUVSDLCQFJ-CYBMUJFWSA-N 0 0 355.276 3.035 10 10 FGCERN Cc1nccn1C[C@H]1CCC[N@@H+]1Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000180124394 705729347 /nfs/dbraw/zinc/72/93/47/705729347.db2.gz KNBNBTNUPQSMMF-CQSZACIVSA-N 0 0 350.806 3.123 10 10 FGCERN C/C=C\COC(=O)C1C(C)=NC(=O)N[C@@H]1c1ccc(N(CC)CC)cc1 ZINC000033398757 494060262 /nfs/dbraw/zinc/06/02/62/494060262.db2.gz LMWOVQPGLVEABC-GNJLHFKMSA-N 0 0 357.454 3.280 10 10 FGCERN CC1=CC2=NC(=O)/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C(=N)N2O1 ZINC000041078285 494148342 /nfs/dbraw/zinc/14/83/42/494148342.db2.gz PMZHLFPVPQGNDM-IBEXDWOESA-N 0 0 364.317 3.305 10 10 FGCERN O=C(c1cccc(O)c1O)N1C[C@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000185884865 495764977 /nfs/dbraw/zinc/76/49/77/495764977.db2.gz HNNVCFNHTIDZNP-TZMCWYRMSA-N 0 0 367.323 3.065 10 10 FGCERN COc1cc(Cl)cc(CN2CCO[C@@H](c3nc(C)cs3)C2)c1O ZINC000184686660 496493278 /nfs/dbraw/zinc/49/32/78/496493278.db2.gz PYBZZELTJNSRLX-CQSZACIVSA-N 0 0 354.859 3.393 10 10 FGCERN CCn1cc([C@@H]2CN(Cc3cc(Cl)cc(C(C)=O)c3O)CCO2)cn1 ZINC000190782418 497602303 /nfs/dbraw/zinc/60/23/03/497602303.db2.gz SJGYLFJJMLZWFF-KRWDZBQOSA-N 0 0 363.845 3.038 10 10 FGCERN CCO[P@H](=O)[C@@H]([NH3+])c1c(Br)ccc(Br)c1[O-] ZINC000382740797 499546056 /nfs/dbraw/zinc/54/60/56/499546056.db2.gz KQONBNQTNAFSFJ-SECBINFHSA-N 0 0 372.981 3.386 10 10 FGCERN COc1cc(/C=C2/C(=N)N3N=C(CC(C)C)SC3=NC2=O)ccc1O ZINC000041082996 494148106 /nfs/dbraw/zinc/14/81/06/494148106.db2.gz RVJGPNSRWHHFSK-GIZZYUGMSA-N 0 0 358.423 3.066 10 10 FGCERN Cc1cnn([C@@H]2CCCN(C(=O)c3cc(C)n(-c4ccccn4)c3C)C2)c1 ZINC000109684553 494907640 /nfs/dbraw/zinc/90/76/40/494907640.db2.gz GXJNRJYMJDACLH-GOSISDBHSA-N 0 0 363.465 3.471 10 10 FGCERN COc1cc(O)c(CN2CCCC[C@@H]2c2nnc3n2CCCC3)cc1OC ZINC000160082375 495880738 /nfs/dbraw/zinc/88/07/38/495880738.db2.gz RPWMCCNUHUYMEN-OAHLLOKOSA-N 0 0 372.469 3.064 10 10 FGCERN COc1cc(O)c(CNC2(c3noc(C(C)C)n3)CCCC2)cc1OC ZINC000160516955 495981009 /nfs/dbraw/zinc/98/10/09/495981009.db2.gz CIJDSMZRUWPGAJ-UHFFFAOYSA-N 0 0 361.442 3.475 10 10 FGCERN O=C1c2c(O)ccc(O)c2C(=O)c2c(O)c(Oc3ccccc3)cc(O)c21 ZINC000164046998 496581396 /nfs/dbraw/zinc/58/13/96/496581396.db2.gz VHZOXMYERLPGLD-UHFFFAOYSA-N 0 0 364.309 3.077 10 10 FGCERN CC1=CSC2=NC(=O)/C(=C\c3ccc(O)c(Br)c3)C(=N)N12 ZINC000102446454 570832535 /nfs/dbraw/zinc/83/25/35/570832535.db2.gz XYZINOQMWLNVHS-ZTNZKHEOSA-N 0 0 364.224 3.322 10 10 FGCERN CCN(Cc1cc(Br)ccc1O)C(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000073720289 695971856 /nfs/dbraw/zinc/97/18/56/695971856.db2.gz CUMFGLIPSAPQFP-ABAIWWIYSA-N 0 0 371.275 3.254 10 10 FGCERN CCCCOc1ccc(/C=C2\SC(=S)N(NC(C)=O)C2=O)cc1 ZINC000040867491 205083475 /nfs/dbraw/zinc/08/34/75/205083475.db2.gz QHIGJPCRUSCVIP-UVTDQMKNSA-N 0 0 350.465 3.118 10 10 FGCERN O=C(c1cccc(O)c1O)N1C[C@@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000185884822 495764240 /nfs/dbraw/zinc/76/42/40/495764240.db2.gz HNNVCFNHTIDZNP-GXTWGEPZSA-N 0 0 367.323 3.065 10 10 FGCERN CCn1cc([C@@H]2CN(Cc3ccc(N4CCCCC4)cc3)CCO2)cn1 ZINC000191699561 496858733 /nfs/dbraw/zinc/85/87/33/496858733.db2.gz ACNKJOZFFCPEMN-NRFANRHFSA-N 0 0 354.498 3.467 10 10 FGCERN Cc1nc2n(n1)CCC[C@@H]2NC(=O)c1sccc1-n1c(C)ccc1C ZINC000081813084 700340528 /nfs/dbraw/zinc/34/05/28/700340528.db2.gz WHRNECOBXQSJQX-AWEZNQCLSA-N 0 0 355.467 3.320 10 10 FGCERN COC(=O)[C@H](Cc1ccc(N)cc1)NCc1c(Cl)cccc1Cl ZINC000034461869 494066463 /nfs/dbraw/zinc/06/64/63/494066463.db2.gz FQWCEXNLYIPQLG-INIZCTEOSA-N 0 0 353.249 3.450 10 10 FGCERN O=C(NCc1ccc(N2CCCC2)cc1)N1CCCC[C@H]1c1cn[nH]c1 ZINC000182374495 495536848 /nfs/dbraw/zinc/53/68/48/495536848.db2.gz XJSRQZMAGXRONW-IBGZPJMESA-N 0 0 353.470 3.447 10 10 FGCERN COc1cccc2c1C(=O)c1c(O)c3ccc([C@H](C)O)cc3c(O)c1C2=O ZINC000006030351 560204430 /nfs/dbraw/zinc/20/44/30/560204430.db2.gz GXNBQMKESQAVQC-VIFPVBQESA-N 0 0 364.353 3.088 10 10 in-vitro FGCERN C[C@H](NC(=O)N(C)Cc1ccc(N2CCOCC2)cc1)c1cccs1 ZINC000026245479 695682297 /nfs/dbraw/zinc/68/22/97/695682297.db2.gz KKJPOQFXPDVUGJ-HNNXBMFYSA-N 0 0 359.495 3.487 10 10 FGCERN Cc1nc2n(n1)CCC[C@H]2NC(=O)c1sccc1-n1c(C)ccc1C ZINC000081813083 700340480 /nfs/dbraw/zinc/34/04/80/700340480.db2.gz WHRNECOBXQSJQX-CQSZACIVSA-N 0 0 355.467 3.320 10 10 FGCERN [O-]c1c(Br)cccc1C[N@@H+]1CC[C@@H](CNc2ccccn2)C1 ZINC000092812717 700441325 /nfs/dbraw/zinc/44/13/25/700441325.db2.gz QCONIARSMDLTSR-ZDUSSCGKSA-N 0 0 362.271 3.484 10 10 FGCERN COCC(=O)N[C@@H](c1ccccc1)c1cc(Cl)c2cccnc2c1O ZINC000002921305 204067252 /nfs/dbraw/zinc/06/72/52/204067252.db2.gz PPDDUHDEAGXWTA-KRWDZBQOSA-N 0 0 356.809 3.446 10 10 FGCERN CN(C)c1ccc([C@H]([C@H](O)c2ccncc2)n2nnc3ccccc32)cc1 ZINC000005328683 204203183 /nfs/dbraw/zinc/20/31/83/204203183.db2.gz YYKAKZBYBNLUTG-NHCUHLMSSA-N 0 0 359.433 3.215 10 10 FGCERN CN1C(=O)/C(=C/c2nc3cc4c(cc3cc2Cl)OCO4)SC1=S ZINC000057434730 205239450 /nfs/dbraw/zinc/23/94/50/205239450.db2.gz ZAXGHQQZWJCGJT-ACAGNQJTSA-N 0 0 364.835 3.448 10 10 FGCERN COc1ccc(N2CCN(c3cc(N4CCC[C@@H](C)C4)ncn3)CC2)cc1 ZINC000110111967 494950215 /nfs/dbraw/zinc/95/02/15/494950215.db2.gz UOHVZGHGJRCVRI-QGZVFWFLSA-N 0 0 367.497 3.048 10 10 FGCERN COc1cccc(C2=NN(C(N)=S)[C@H](c3ccc(N(C)C)cc3)C2)c1 ZINC000072413199 205534728 /nfs/dbraw/zinc/53/47/28/205534728.db2.gz GFIXOZVJOUHXGW-SFHVURJKSA-N 0 0 354.479 3.156 10 10 FGCERN CCOC(=O)CCN1C(=O)/C(=C\c2cccc(OCC)c2)SC1=S ZINC000028048193 493775102 /nfs/dbraw/zinc/77/51/02/493775102.db2.gz ADDGQYBOYFEMMS-SDNWHVSQSA-N 0 0 365.476 3.240 10 10 FGCERN CC(=C1SC(N2CCOCC2)=NC1=O)c1ccc(Br)cc1 ZINC000001215106 493790378 /nfs/dbraw/zinc/79/03/78/493790378.db2.gz RKPRTSBFAHUQCT-JLHYYAGUSA-N 0 0 367.268 3.142 10 10 FGCERN Oc1ccc(Br)cc1CN1CCO[C@@H](c2nccs2)C1 ZINC000092831202 494767827 /nfs/dbraw/zinc/76/78/27/494767827.db2.gz VCWGSSUMFBBAPV-CYBMUJFWSA-N 0 0 355.257 3.185 10 10 FGCERN O=C(NCCc1ccc(O)c(O)c1)N[C@@H](Cc1ccccc1)C(F)(F)F ZINC000184247942 496303194 /nfs/dbraw/zinc/30/31/94/496303194.db2.gz UIVYRBJODVKCPJ-INIZCTEOSA-N 0 0 368.355 3.113 10 10 FGCERN COC(=O)/C=C/c1ccc(N(C)[C@@H]2[C@@H]3CCO[C@@H]3C2(C)C)c([N+](=O)[O-])c1 ZINC000156732194 496322217 /nfs/dbraw/zinc/32/22/17/496322217.db2.gz JYTWBVOSWJEWST-VTDUNCAWSA-N 0 0 360.410 3.031 10 10 FGCERN Cc1c(NN=c2c(=O)c3ccc(C)cc3c2=O)c(=O)n(-c2ccccc2)n1C ZINC000584655616 507436993 /nfs/dbraw/zinc/43/69/93/507436993.db2.gz NDRWCZDWWDCGFU-KGNHYALCSA-N 0 0 374.400 3.324 10 10 FGCERN O=[N+]([O-])c1cc(Cl)cc(C[N@@H+]2CC[C@@H](CNc3ccccn3)C2)c1[O-] ZINC000092812568 700441483 /nfs/dbraw/zinc/44/14/83/700441483.db2.gz AARIVUPTJAPRGN-LBPRGKRZSA-N 0 0 362.817 3.283 10 10 FGCERN Cc1c2ccc([O-])c(C[NH2+]CCO)c2oc(=O)c1-c1ccc(Cl)cc1 ZINC000094993420 700458362 /nfs/dbraw/zinc/45/83/62/700458362.db2.gz UQHWLWQMGUQYDM-UHFFFAOYSA-N 0 0 359.809 3.209 10 10 FGCERN COC(=O)C1=C(C)N(c2ccc(OC)c(OC)c2)C(=O)/C1=C/c1ccco1 ZINC000005865046 204228031 /nfs/dbraw/zinc/22/80/31/204228031.db2.gz FWSZMLOPRAFYNW-RVDMUPIBSA-N 0 0 369.373 3.174 10 10 FGCERN O=C(Nc1ccc(/N=N/c2ccccc2)cc1)N[C@@H]1CCS(=O)(=O)C1 ZINC000018189407 206089169 /nfs/dbraw/zinc/08/91/69/206089169.db2.gz DVHQBKSOCXGKPD-FVGNFYTDSA-N 0 0 358.423 3.411 10 10 FGCERN CCN(Cc1cc(=O)n2nc(C(C)C)sc2n1)c1ccc(OC)cc1 ZINC000041108710 494148691 /nfs/dbraw/zinc/14/86/91/494148691.db2.gz TXDHLLNETSSBLG-UHFFFAOYSA-N 0 0 358.467 3.310 10 10 FGCERN CCCN(Cc1ccccc1O)C(=O)N[C@H]1CCCn2nc(CC)nc21 ZINC000088756662 494258977 /nfs/dbraw/zinc/25/89/77/494258977.db2.gz LLRHCWUHLZRIDA-HNNXBMFYSA-N 0 0 357.458 3.003 10 10 FGCERN CN(c1cccnn1)C1CC[NH+](Cc2c([O-])ccc(Cl)c2F)CC1 ZINC000191334411 497783494 /nfs/dbraw/zinc/78/34/94/497783494.db2.gz ZZKKXQZQKCDFDG-UHFFFAOYSA-N 0 0 350.825 3.076 10 10 FGCERN N=C1/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N=C2SC=NN21 ZINC000002830691 206686813 /nfs/dbraw/zinc/68/68/13/206686813.db2.gz QTSPPPLERLPEOE-DICXTUCDSA-N 0 0 367.346 3.104 10 10 FGCERN COCCN1C(=O)/C(=C/c2ccc(Cl)cc2Cl)C(C(=O)OC)=C1C ZINC000006241587 207135062 /nfs/dbraw/zinc/13/50/62/207135062.db2.gz CWEWGIQPFHZEEA-MDWZMJQESA-N 0 0 370.232 3.312 10 10 FGCERN Cc1cc(C(=O)N[C@H]2CCCn3nc(C)nc32)c(C)n1-c1ccc(F)cc1 ZINC000081812528 493958985 /nfs/dbraw/zinc/95/89/85/493958985.db2.gz XVWNTLVQRNTZQP-SFHVURJKSA-N 0 0 367.428 3.398 10 10 FGCERN CCOc1cc(/C=C2/C(=N)N3N=C(CC(C)C)SC3=NC2=O)ccc1O ZINC000041082986 494148048 /nfs/dbraw/zinc/14/80/48/494148048.db2.gz FKPPWUPIYWTYIN-JDNHBDJVSA-N 0 0 372.450 3.456 10 10 FGCERN Cc1cnn(C[C@H]2CN(Cc3cc(Cl)cc(Cl)c3[O-])CCO2)c1 ZINC000122434531 700689699 /nfs/dbraw/zinc/68/96/99/700689699.db2.gz XOUXCHNBGBFLKI-CQSZACIVSA-N 0 0 356.253 3.105 10 10 FGCERN Cc1cnn(C[C@@H]2CN(Cc3cc(Cl)cc(Cl)c3[O-])CCO2)c1 ZINC000122434345 700689869 /nfs/dbraw/zinc/68/98/69/700689869.db2.gz XOUXCHNBGBFLKI-AWEZNQCLSA-N 0 0 356.253 3.105 10 10 FGCERN Cc1cnn([C@@H]2CCC[N@H+](Cc3cccc(Br)c3[O-])C2)c1 ZINC000123050805 700699458 /nfs/dbraw/zinc/69/94/58/700699458.db2.gz GPNCPMAEGWOXEU-CQSZACIVSA-N 0 0 350.260 3.497 10 10 FGCERN NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2 ZINC000005034147 207073477 /nfs/dbraw/zinc/07/34/77/207073477.db2.gz TZCNHRPXIUGBPZ-RLFYNMQTSA-N 0 0 371.418 3.069 10 10 FGCERN Cc1cccc(NC(=O)c2ccc(/C=C3\SC(=S)N(C)C3=O)cc2)n1 ZINC000035655884 208131830 /nfs/dbraw/zinc/13/18/30/208131830.db2.gz ZJCLCASPFVFSJC-UVTDQMKNSA-N 0 0 369.471 3.473 10 10 FGCERN CCOc1ccc(-n2cccc2/C=C2/C(=N)N3N=CSC3=NC2=O)cc1 ZINC000041076638 494148728 /nfs/dbraw/zinc/14/87/28/494148728.db2.gz MDHUUZZJMYMORV-PFHNUVSISA-N 0 0 365.418 3.125 10 10 FGCERN Cc1cc(C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)c(C)n1-c1ccccn1 ZINC000120206828 495327060 /nfs/dbraw/zinc/32/70/60/495327060.db2.gz NGDKUJHNWVXIPU-UWJYYQICSA-N 0 0 353.466 3.256 10 10 FGCERN COc1ccc(N2CCN(c3nc(C(C)(C)C)ns3)CC2)cc1F ZINC000159913016 495838290 /nfs/dbraw/zinc/83/82/90/495838290.db2.gz RAWMSCBYETWTLC-UHFFFAOYSA-N 0 0 350.463 3.310 10 10 FGCERN CCN(CC)c1ccc(CNC(=O)N2CCO[C@H](c3nccs3)C2)cc1 ZINC000171903022 496084537 /nfs/dbraw/zinc/08/45/37/496084537.db2.gz ZCDQZXCEGYZMRT-KRWDZBQOSA-N 0 0 374.510 3.272 10 10 FGCERN CCOC1=NN(c2ccc(Cl)cc2)C(=O)C1=CNCc1cccnc1 ZINC000100249988 209212625 /nfs/dbraw/zinc/21/26/25/209212625.db2.gz DNIFCJNXBDNDPZ-FOWTUZBSSA-N 0 0 356.813 3.105 10 10 FGCERN N=C1/C(=C/c2ccc(Cl)cc2)C(=O)N=C2SC(N3CCCC3)=NN21 ZINC000041084968 206661836 /nfs/dbraw/zinc/66/18/36/206661836.db2.gz RQFNUSONHHUULJ-CFIXHINXSA-N 0 0 359.842 3.012 10 10 FGCERN CC(=O)C(=NNc1ccc(N2CCOCC2)cc1)C(=O)Nc1ccccc1 ZINC000255967509 132377293 /nfs/dbraw/zinc/37/72/93/132377293.db2.gz CPMFUSJRVHGYCR-IBGZPJMESA-N 0 0 366.421 3.203 10 10 FGCERN CC(=O)C(=NNc1ccc(N2CCOCC2)cc1)C(=O)Nc1ccccc1 ZINC000255967510 132377302 /nfs/dbraw/zinc/37/73/02/132377302.db2.gz CPMFUSJRVHGYCR-LJQANCHMSA-N 0 0 366.421 3.203 10 10 FGCERN Cn1nccc1C1CC[NH+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])CC1 ZINC000092810349 494756351 /nfs/dbraw/zinc/75/63/51/494756351.db2.gz NWIHYNYIDXAPOI-UHFFFAOYSA-N 0 0 350.806 3.067 10 10 FGCERN Cc1nc(C[C@@H]2CCC[N@H+](Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])C2)no1 ZINC000092813896 494761570 /nfs/dbraw/zinc/76/15/70/494761570.db2.gz LLABRLRURVDTOV-NSHDSACASA-N 0 0 366.805 3.100 10 10 FGCERN Cc1ccccc1NC(=S)NN=c1nc(NC(C)C)nc(NC(C)C)[nH]1 ZINC000027546093 494873670 /nfs/dbraw/zinc/87/36/70/494873670.db2.gz XROBLZJPXIJNBO-UHFFFAOYSA-N 0 0 374.518 3.134 10 10 FGCERN Cc1cc(C(=O)N2CC[C@H](Oc3cccnc3)C2)c(C)n1-c1ccccn1 ZINC000123306465 495111763 /nfs/dbraw/zinc/11/17/63/495111763.db2.gz BPRAPNKJQRLQIE-SFHVURJKSA-N 0 0 362.433 3.178 10 10 FGCERN CC(C)C[C@@H](N[C@@H](C)c1cc(F)ccc1O)c1nc(-c2nc[nH]n2)no1 ZINC000186364520 495965773 /nfs/dbraw/zinc/96/57/73/495965773.db2.gz QSURVBJGDZMXHT-GXFFZTMASA-N 0 0 360.393 3.137 10 10 FGCERN Cn1cc(CN2CCC[N@H+](Cc3cc(Cl)cc(Cl)c3[O-])CC2)cn1 ZINC000121572811 700675741 /nfs/dbraw/zinc/67/57/41/700675741.db2.gz GWHWMBLFNFASBS-UHFFFAOYSA-N 0 0 369.296 3.140 10 10 FGCERN Cc1cnn([C@@H]2CCC[N@H+](Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])C2)c1 ZINC000123008473 700698888 /nfs/dbraw/zinc/69/88/88/700698888.db2.gz AIXUGZRGLBJTPR-CQSZACIVSA-N 0 0 350.806 3.296 10 10 FGCERN CN1C(=O)/C(=C/c2ccc(C(=O)Nc3ccccc3O)cc2)SC1=S ZINC000008375456 207231100 /nfs/dbraw/zinc/23/11/00/207231100.db2.gz QXDHNGFQXGCUAK-GDNBJRDFSA-N 0 0 370.455 3.476 10 10 FGCERN CCOC(=O)CCN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S ZINC000040884796 208273100 /nfs/dbraw/zinc/27/31/00/208273100.db2.gz FZUFQEYIOZQXJG-XFXZXTDPSA-N 0 0 355.868 3.494 10 10 FGCERN CCOC(=O)N(CCNC(=O)OC(C)(C)C)Cc1ccc(N(C)C)cc1 ZINC000253574387 497342238 /nfs/dbraw/zinc/34/22/38/497342238.db2.gz SNTUPCCOOQJNIJ-UHFFFAOYSA-N 0 0 365.474 3.236 10 10 FGCERN N=C1/C(=C/c2ccc(Cl)cc2)C(=O)N=C2SC(N3CCCCC3)=NN21 ZINC000041084822 206661302 /nfs/dbraw/zinc/66/13/02/206661302.db2.gz JRBGUMGXPOMBTE-KDHOSJJSSA-N 0 0 373.869 3.403 10 10 FGCERN COc1ccc(N2C(=O)/C(=C3\C(=O)Nc4ccccc43)SC2=S)cc1 ZINC000001750209 206893510 /nfs/dbraw/zinc/89/35/10/206893510.db2.gz KWUQMSMIWCVNNZ-CCEZHUSRSA-N 0 0 368.439 3.423 10 10 FGCERN C[C@@H]1CCCN(c2cc(NCc3ccc(N4CCOCC4)cc3)ncn2)C1 ZINC000110266741 494963311 /nfs/dbraw/zinc/96/33/11/494963311.db2.gz BNQZWNVZNOSTGC-QGZVFWFLSA-N 0 0 367.497 3.162 10 10 FGCERN COC(=O)/C=C/c1ccc(N(C)[C@@H]2[C@@H]3CCO[C@H]3C2(C)C)c([N+](=O)[O-])c1 ZINC000301346634 498067426 /nfs/dbraw/zinc/06/74/26/498067426.db2.gz JYTWBVOSWJEWST-WOWKPSQRSA-N 0 0 360.410 3.031 10 10 FGCERN COCCn1c(C)cc(/C=C2\NC(=O)N(Cc3ccc(C)cc3)C2=O)c1C ZINC000033926069 522063088 /nfs/dbraw/zinc/06/30/88/522063088.db2.gz CATDDFOXZOTVFD-UNOMPAQXSA-N 0 0 367.449 3.153 10 10 FGCERN CCOC1=NN(c2ccccc2)C(=O)C1=CNc1ccc(C(=O)OC)cc1 ZINC000100249942 209211958 /nfs/dbraw/zinc/21/19/58/209211958.db2.gz AXRQMMZBTIGCSZ-GHRIWEEISA-N 0 0 365.389 3.166 10 10 FGCERN CC1CCN(C(=O)c2ccc(/C=C3\SC(=S)N(C)C3=O)cc2)CC1 ZINC000035655882 208133955 /nfs/dbraw/zinc/13/39/55/208133955.db2.gz QHDBSVFFABVUFX-PTNGSMBKSA-N 0 0 360.504 3.390 10 10 FGCERN Nc1ccc(NS(=O)(=O)c2ccc(Br)cc2Cl)cc1 ZINC000034955846 208117306 /nfs/dbraw/zinc/11/73/06/208117306.db2.gz ISAWVMPDJGQHPI-UHFFFAOYSA-N 0 0 361.648 3.486 10 10 FGCERN CCOc1ccccc1/C=C1\SC(=S)N(CCCC(=O)OC)C1=O ZINC000040888338 208272976 /nfs/dbraw/zinc/27/29/76/208272976.db2.gz JBQUVHDBDCPPPO-KAMYIIQDSA-N 0 0 365.476 3.240 10 10 FGCERN FCCOc1ccc(N2CCN(Cc3cc4ccccn4n3)CC2)cc1 ZINC000029133960 493819566 /nfs/dbraw/zinc/81/95/66/493819566.db2.gz MUMVCUPHGPDDKM-UHFFFAOYSA-N 0 0 354.429 3.005 10 10 FGCERN CC(=O)c1cc(Cl)cc(CN2CCC(Nc3cccnn3)CC2)c1O ZINC000177126950 495937225 /nfs/dbraw/zinc/93/72/25/495937225.db2.gz AAULWJDUCKZRLY-UHFFFAOYSA-N 0 0 360.845 3.115 10 10 FGCERN Cc1cc(C=c2sc3nc4ccccc4n3c2=O)c(C)n1-c1ccccn1 ZINC000254566203 497349748 /nfs/dbraw/zinc/34/97/48/497349748.db2.gz GJBWPMBFDLDCDX-UHFFFAOYSA-N 0 0 372.453 3.259 10 10 FGCERN Cc1cccc2c1NC(=O)/C2=C1\SC(=S)N(Cc2ccco2)C1=O ZINC000096602929 700459599 /nfs/dbraw/zinc/45/95/99/700459599.db2.gz UIPSMYLRFKILTK-OWBHPGMISA-N 0 0 356.428 3.312 10 10 FGCERN CC[C@H](NC(=O)NCc1cccc(OC)c1O)c1cccc([N+](=O)[O-])c1 ZINC000090689642 494493762 /nfs/dbraw/zinc/49/37/62/494493762.db2.gz ZEHHIGXECWXGJJ-HNNXBMFYSA-N 0 0 359.382 3.260 10 10 FGCERN C[C@H](N[C@@H](C)c1ccc(N2CCOCC2)c(F)c1)c1nnc2n1CCCC2 ZINC000131145400 495498216 /nfs/dbraw/zinc/49/82/16/495498216.db2.gz OHOSITPBVBQTDZ-GJZGRUSLSA-N 0 0 373.476 3.002 10 10 FGCERN COc1cc(O)c2c(c1)C(=O)c1cc3cc(O)cc(C)c3c(O)c1C2=O ZINC000004654708 560199068 /nfs/dbraw/zinc/19/90/68/560199068.db2.gz CXOLVKMMHKZPPM-UHFFFAOYSA-N 0 0 350.326 3.049 10 10 in-vitro FGCERN O=C(/C=C/c1ccc(O)c(O)c1)N[C@@H](Cc1ccccc1)C(F)(F)F ZINC000180870357 705761233 /nfs/dbraw/zinc/76/12/33/705761233.db2.gz MJHLYPVFXYCPEI-DYLHUKMJSA-N 0 0 351.324 3.401 10 10 FGCERN CC(C)(C)OC(=O)[C@@H](Cc1ccc(N)cc1)NC(=O)OCc1ccccc1 ZINC000098088213 209204489 /nfs/dbraw/zinc/20/44/89/209204489.db2.gz PDVYBWWBCFHHFE-GOSISDBHSA-N 0 0 370.449 3.448 10 10 FGCERN O=C1CSC(=S)N1c1ccc(I)c(Cl)c1 ZINC000003615943 206798726 /nfs/dbraw/zinc/79/87/26/206798726.db2.gz NOEHQZDCBDHPCY-UHFFFAOYSA-N 0 0 369.636 3.309 10 10 FGCERN CN1C(=O)/C(=C/c2ccc(C(=O)Nc3cccc(O)c3)cc2)SC1=S ZINC000008375441 207230954 /nfs/dbraw/zinc/23/09/54/207230954.db2.gz ZLDLBABVRAWUKR-DHDCSXOGSA-N 0 0 370.455 3.476 10 10 FGCERN C[C@H](NC(=O)C1=C2CCCN2c2ccccc2S1(=O)=O)c1ccccc1 ZINC000065239776 208648799 /nfs/dbraw/zinc/64/87/99/208648799.db2.gz VNBOZVLNIIASQF-AWEZNQCLSA-N 0 0 368.458 3.163 10 10 FGCERN CC1=CC2=NC(=O)/C(=C/c3cccn3CCOc3ccccc3)C(=N)N2O1 ZINC000002331036 493805208 /nfs/dbraw/zinc/80/52/08/493805208.db2.gz POCDEUQJVPBYOU-BEOJHSSFSA-N 0 0 362.389 3.017 10 10 FGCERN COc1ccc(N2CCN(c3cc(N4CCC[C@H](C)C4)ncn3)CC2)cc1 ZINC000110111969 494949742 /nfs/dbraw/zinc/94/97/42/494949742.db2.gz UOHVZGHGJRCVRI-KRWDZBQOSA-N 0 0 367.497 3.048 10 10 FGCERN CCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C\c1ccncc1 ZINC000137732537 495449767 /nfs/dbraw/zinc/44/97/67/495449767.db2.gz FEMLTJVIVNTUMU-AQTBWJFISA-N 0 0 364.401 3.358 10 10 FGCERN C[C@@H](N[C@H](C)c1ccc(N2CCOCC2)c(F)c1)c1nnc2n1CCCC2 ZINC000131146026 495499415 /nfs/dbraw/zinc/49/94/15/495499415.db2.gz OHOSITPBVBQTDZ-HUUCEWRRSA-N 0 0 373.476 3.002 10 10 FGCERN Cc1c(NN=c2c(=O)c3ccc(C)cc3c2=O)c(=O)n(-c2ccccc2)n1C ZINC000584655615 507436528 /nfs/dbraw/zinc/43/65/28/507436528.db2.gz NDRWCZDWWDCGFU-CCWVLBSLSA-N 0 0 374.400 3.324 10 10 FGCERN COc1ccc(NC(=O)CN2C(=O)/C(=C/c3ccco3)SC2=S)cc1 ZINC000015035873 211115653 /nfs/dbraw/zinc/11/56/53/211115653.db2.gz UXLIKWRNWUCJIK-ZROIWOOFSA-N 0 0 374.443 3.128 10 10 FGCERN CCN(Cc1nnc(C2CC2)n1C)Cc1cc(Br)ccc1O ZINC000076118441 493825729 /nfs/dbraw/zinc/82/57/29/493825729.db2.gz UTMBLWLMHLMQOG-UHFFFAOYSA-N 0 0 365.275 3.183 10 10 FGCERN CCN(CC)c1ccc(/N=N/c2nc(C#N)c(C#N)n2C)c(NC(C)=O)c1 ZINC000005114763 493914322 /nfs/dbraw/zinc/91/43/22/493914322.db2.gz AEHRLZWWXVZUHG-WCWDXBQESA-N 0 0 364.413 3.383 10 10 FGCERN CCc1nc2n(n1)CCC[C@H]2NC(=O)NCc1ccc(N(CC)CC)cc1 ZINC000087058895 494167493 /nfs/dbraw/zinc/16/74/93/494167493.db2.gz SYGDWALOWSKXQD-QGZVFWFLSA-N 0 0 370.501 3.021 10 10 FGCERN Cc1ccc(C)n1-c1ccsc1C(=O)N1CCC[C@H](Cn2cncn2)C1 ZINC000127764529 494994132 /nfs/dbraw/zinc/99/41/32/494994132.db2.gz XHBNZJDUKZYKTD-INIZCTEOSA-N 0 0 369.494 3.300 10 10 FGCERN CC(=O)c1cc(Cl)cc(CN2CCO[C@@H](c3nccs3)C2)c1O ZINC000177095229 495923916 /nfs/dbraw/zinc/92/39/16/495923916.db2.gz HBNYVPZOTZMGQE-CQSZACIVSA-N 0 0 352.843 3.278 10 10 FGCERN O=C(/C=C/c1ccc(O)c(O)c1)N1CCC[C@@H]1C[C@H](O)c1ccccc1 ZINC000180829442 496162093 /nfs/dbraw/zinc/16/20/93/496162093.db2.gz IAIFYASPHQEWOQ-FPHKYIKUSA-N 0 0 353.418 3.226 10 10 FGCERN COC(=O)C1=C(C)NC(=O)C1=CNc1ccc(Oc2ccccc2)cc1 ZINC000100593043 210242422 /nfs/dbraw/zinc/24/24/22/210242422.db2.gz TUEFBTPCUWBSIO-SFQUDFHCSA-N 0 0 350.374 3.352 10 10 FGCERN Cc1nn2c(/C=C3\SC(=S)NC3=O)c(-c3ccccc3)nc2s1 ZINC000041074262 210045290 /nfs/dbraw/zinc/04/52/90/210045290.db2.gz GICHIRHAVVZKSO-XFFZJAGNSA-N 0 0 358.473 3.255 10 10 FGCERN Cc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccc(O)cc3)C2=O)o1 ZINC000016922408 211171322 /nfs/dbraw/zinc/17/13/22/211171322.db2.gz OWGNDPLERPVKII-ZSOIEALJSA-N 0 0 374.443 3.134 10 10 FGCERN CC(=O)C(=NNc1ccc(N2CCOCC2)cc1)C(=O)Nc1ccccc1 ZINC000100373471 132232645 /nfs/dbraw/zinc/23/26/45/132232645.db2.gz CPMFUSJRVHGYCR-VCGVYRDQSA-N 0 0 366.421 3.203 10 10 FGCERN O=C(NCc1ccc(N2CCOCC2)c(F)c1)N1CCC[C@@H]1c1ccco1 ZINC000116422991 494782611 /nfs/dbraw/zinc/78/26/11/494782611.db2.gz CNSFWCZLEGDCFT-GOSISDBHSA-N 0 0 373.428 3.302 10 10 FGCERN CN(Cc1ccccc1O)C(=O)[C@H]1CCC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000175505733 496418835 /nfs/dbraw/zinc/41/88/35/496418835.db2.gz FIQWCKMKJSLJGV-HOCLYGCPSA-N 0 0 362.470 3.434 10 10 FGCERN CSc1cccc(-n2c(C)cc(C(=O)CSC[C@H](O)CO)c2C)c1 ZINC000177422326 705622625 /nfs/dbraw/zinc/62/26/25/705622625.db2.gz JPELIFFPBMWGRM-OAHLLOKOSA-N 0 0 365.520 3.085 10 10 FGCERN CN(C)c1ccc([C@@H]([C@H](O)c2ccncc2)n2nnc3ccccc32)cc1 ZINC000005328617 210614496 /nfs/dbraw/zinc/61/44/96/210614496.db2.gz YYKAKZBYBNLUTG-LEWJYISDSA-N 0 0 359.433 3.215 10 10 FGCERN COc1cccc(C2=NN(C(N)=S)[C@@H](c3ccc(N(C)C)cc3)C2)c1 ZINC000072413200 494167164 /nfs/dbraw/zinc/16/71/64/494167164.db2.gz GFIXOZVJOUHXGW-GOSISDBHSA-N 0 0 354.479 3.156 10 10 FGCERN C[C@@H](N[C@@H](C)c1nnc2n1CCCC2)c1ccc(N2CCOCC2)c(F)c1 ZINC000131145600 495498196 /nfs/dbraw/zinc/49/81/96/495498196.db2.gz OHOSITPBVBQTDZ-CABCVRRESA-N 0 0 373.476 3.002 10 10 FGCERN Cc1cnn([C@@H]2CCCN(C(=O)NCc3ccc(N4CC=CC4)cc3)C2)c1 ZINC000155699400 496038691 /nfs/dbraw/zinc/03/86/91/496038691.db2.gz HBKDUQYJPUHEBU-HXUWFJFHSA-N 0 0 365.481 3.114 10 10 FGCERN CCn1cc([C@H]2CN(Cc3cc(Cl)cc(C(C)=O)c3O)CCO2)cn1 ZINC000190782430 497601633 /nfs/dbraw/zinc/60/16/33/497601633.db2.gz SJGYLFJJMLZWFF-QGZVFWFLSA-N 0 0 363.845 3.038 10 10 FGCERN CCN(CC)c1ccc(/C=C2\C(=N)N3C(SC)=NSC3=NC2=O)cc1 ZINC000096450510 700459302 /nfs/dbraw/zinc/45/93/02/700459302.db2.gz KFICIYTXIBMDTP-RBOLIFNISA-N 0 0 373.507 3.472 10 10 FGCERN COc1ccc(C2=NN(C(N)=S)[C@@H](c3ccc(N(C)C)cc3)C2)cc1 ZINC000072413234 494166696 /nfs/dbraw/zinc/16/66/96/494166696.db2.gz QNUZNBKRKOJMEL-GOSISDBHSA-N 0 0 354.479 3.156 10 10 FGCERN O=C(NCc1ccc(N2CCOCC2)c(F)c1)N1CCC[C@H]1c1ccco1 ZINC000116422989 494781924 /nfs/dbraw/zinc/78/19/24/494781924.db2.gz CNSFWCZLEGDCFT-SFHVURJKSA-N 0 0 373.428 3.302 10 10 FGCERN Cc1cc(C(=O)N2CC[C@@H](Oc3cccnc3)C2)c(C)n1-c1ccccn1 ZINC000123306692 495112256 /nfs/dbraw/zinc/11/22/56/495112256.db2.gz BPRAPNKJQRLQIE-GOSISDBHSA-N 0 0 362.433 3.178 10 10 FGCERN Cc1c(CCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1 ZINC000113882396 495332970 /nfs/dbraw/zinc/33/29/70/495332970.db2.gz BVQJAGNZOAELDE-UHFFFAOYSA-N 0 0 355.459 3.391 10 10 FGCERN C[C@H]([NH2+][C@H]1CCCn2ncnc21)c1cc(Br)cc(F)c1[O-] ZINC000185662949 495667949 /nfs/dbraw/zinc/66/79/49/495667949.db2.gz KSGWVRQVJUSLND-UFBFGSQYSA-N 0 0 355.211 3.071 10 10 FGCERN CC(C)C[C@H](N[C@@H](C)c1ccc(N(C)C)cc1)c1nc(-c2nc[nH]n2)no1 ZINC000179808081 495742559 /nfs/dbraw/zinc/74/25/59/495742559.db2.gz FGYDCLSPBZNEOK-BBRMVZONSA-N 0 0 369.473 3.359 10 10 FGCERN O=C(/C=C/c1ccc(O)c(O)c1)N1CCC[C@@H]1C[C@@H](O)c1ccccc1 ZINC000180829426 496162597 /nfs/dbraw/zinc/16/25/97/496162597.db2.gz IAIFYASPHQEWOQ-PDPNLBHKSA-N 0 0 353.418 3.226 10 10 FGCERN CCn1cc(C2CCN(C(=O)NCc3ccc(N(C)C)c(F)c3)CC2)cn1 ZINC000158086255 496624486 /nfs/dbraw/zinc/62/44/86/496624486.db2.gz GRVKZMISXODYGC-UHFFFAOYSA-N 0 0 373.476 3.197 10 10 FGCERN Cc1nc(C)n(C[C@H]2CCC[N@H+](Cc3c([O-])ccc(Cl)c3F)C2)n1 ZINC000191341261 496731692 /nfs/dbraw/zinc/73/16/92/496731692.db2.gz CUFNPXAJNFCFRK-ZDUSSCGKSA-N 0 0 352.841 3.305 10 10 FGCERN Cc1cnn([C@H]2CCC[N@H+](Cc3cccc(Br)c3[O-])C2)c1 ZINC000123051048 700699558 /nfs/dbraw/zinc/69/95/58/700699558.db2.gz GPNCPMAEGWOXEU-AWEZNQCLSA-N 0 0 350.260 3.497 10 10 FGCERN CN(C(=O)c1cccc(I)c1)c1ccc(N)cc1 ZINC000020480558 211284054 /nfs/dbraw/zinc/28/40/54/211284054.db2.gz FHUHKOGPZHLDEB-UHFFFAOYSA-N 0 0 352.175 3.150 10 10 FGCERN CCCCOc1ccc(/C=C2\SC(=S)N(CCO)C2=O)cc1OC ZINC000016937934 211174122 /nfs/dbraw/zinc/17/41/22/211174122.db2.gz IPCCEUNGXFXZIO-PTNGSMBKSA-N 0 0 367.492 3.068 10 10 FGCERN COC(=O)CCCCCN1C(=O)/C(=C/c2cccc(O)c2)SC1=S ZINC000001768424 210370404 /nfs/dbraw/zinc/37/04/04/210370404.db2.gz PMQYPUDRJMXBKG-KAMYIIQDSA-N 0 0 365.476 3.327 10 10 FGCERN NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2 ZINC000001205173 210335994 /nfs/dbraw/zinc/33/59/94/210335994.db2.gz TZCNHRPXIUGBPZ-DAYGRLMNSA-N 0 0 371.418 3.069 10 10 FGCERN Cc1c(S(=O)(=O)c2ccc(C(C)C)cc2)nnn1-c1ccc(N)cc1 ZINC000011730808 494189313 /nfs/dbraw/zinc/18/93/13/494189313.db2.gz YLRKJAIWZRTBGY-UHFFFAOYSA-N 0 0 356.451 3.114 10 10 FGCERN CCOc1cccc(CN2CCCC[C@H]2c2nnc3n2CCCC3)c1O ZINC000092812014 494757821 /nfs/dbraw/zinc/75/78/21/494757821.db2.gz GVUNPEPTRHTULI-INIZCTEOSA-N 0 0 356.470 3.446 10 10 FGCERN CCCN(Cc1ccccc1O)C(=O)N[C@@H](C)c1nnc2n1CCCC2 ZINC000121472751 494772021 /nfs/dbraw/zinc/77/20/21/494772021.db2.gz GVBDGXGWCGJHAD-AWEZNQCLSA-N 0 0 357.458 3.003 10 10 FGCERN Cc1nc2n(n1)CCC[C@@H]2[NH2+][C@H](C)c1cc(Br)ccc1O ZINC000186096023 495854004 /nfs/dbraw/zinc/85/40/04/495854004.db2.gz AXLLPFJUERTBRR-RNCFNFMXSA-N 0 0 351.248 3.240 10 10 FGCERN Cc1cc(C(=O)N2CCC[C@@H]2Cn2ccnc2C)c(C)n1-c1ccccn1 ZINC000177204886 495977055 /nfs/dbraw/zinc/97/70/55/495977055.db2.gz CRLRLYRLGIDSAF-GOSISDBHSA-N 0 0 363.465 3.299 10 10 FGCERN FC(F)(F)Oc1ccc(NCc2ccc(N3CCOCC3)cc2)nc1 ZINC000302300680 498465621 /nfs/dbraw/zinc/46/56/21/498465621.db2.gz NASIJIMNRAPGGQ-UHFFFAOYSA-N 0 0 353.344 3.429 10 10 FGCERN Nc1ccc(OCCOc2ccccc2I)cc1 ZINC000035454051 211636390 /nfs/dbraw/zinc/63/63/90/211636390.db2.gz BDEWFRMQAXALOA-UHFFFAOYSA-N 0 0 355.175 3.331 10 10 FGCERN Cc1cc(O)ccc1NC(=O)CN1C(=O)/C(=C/c2ccco2)SC1=S ZINC000016922332 211172114 /nfs/dbraw/zinc/17/21/14/211172114.db2.gz NGXVHJXLRNLCFD-ZSOIEALJSA-N 0 0 374.443 3.134 10 10 FGCERN NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2 ZINC000005034150 493909993 /nfs/dbraw/zinc/90/99/93/493909993.db2.gz TZCNHRPXIUGBPZ-MPGHIAIKSA-N 0 0 371.418 3.069 10 10 FGCERN Cc1cc(C(=O)N[C@@H]2CCCn3nc(C)nc32)c(C)n1-c1ccc(F)cc1 ZINC000081812525 493958750 /nfs/dbraw/zinc/95/87/50/493958750.db2.gz XVWNTLVQRNTZQP-GOSISDBHSA-N 0 0 367.428 3.398 10 10 FGCERN CCn1cc(/C=C2/C(=O)N(c3ccccc3)N=C2c2cc(C)nn2C)c(C)n1 ZINC000035678377 494080629 /nfs/dbraw/zinc/08/06/29/494080629.db2.gz YFKKAMNYYLRMOC-LDADJPATSA-N 0 0 374.448 3.088 10 10 FGCERN Cc1cc(C(=O)N2CCC(Cn3cccn3)CC2)c(C)n1-c1ccccn1 ZINC000126533995 494782032 /nfs/dbraw/zinc/78/20/32/494782032.db2.gz GKWWCDHNSMNQOW-UHFFFAOYSA-N 0 0 363.465 3.238 10 10 FGCERN O=C(N[C@H]1CCCn2ncnc21)N(Cc1ccccc1O)C1CCCCC1 ZINC000176596437 495714371 /nfs/dbraw/zinc/71/43/71/495714371.db2.gz KFDHWGADHWWEQU-KRWDZBQOSA-N 0 0 369.469 3.363 10 10 FGCERN CC(C)C[C@H](N[C@H](C)c1cc(F)ccc1O)c1nc(-c2nc[nH]n2)no1 ZINC000186364539 495965926 /nfs/dbraw/zinc/96/59/26/495965926.db2.gz QSURVBJGDZMXHT-MFKMUULPSA-N 0 0 360.393 3.137 10 10 FGCERN CCN(Cc1cc(Br)ccc1O)C(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000073720286 695972008 /nfs/dbraw/zinc/97/20/08/695972008.db2.gz CUMFGLIPSAPQFP-NHYWBVRUSA-N 0 0 371.275 3.254 10 10 FGCERN CCCOc1cccc(/C=C2/SC(=S)N(CCC(=O)OC)C2=O)c1 ZINC000040937966 211764274 /nfs/dbraw/zinc/76/42/74/211764274.db2.gz FTBUHKUAQXSVFK-SDNWHVSQSA-N 0 0 365.476 3.240 10 10 FGCERN Cc1noc([C@H](C)N2CCN(Cc3ccc(N4CCCCC4)cc3)CC2)n1 ZINC000121255478 494670027 /nfs/dbraw/zinc/67/00/27/494670027.db2.gz RPABADRNRNMEPT-KRWDZBQOSA-N 0 0 369.513 3.247 10 10 FGCERN COc1cc(Br)cc(CN2CCC[C@@H]2c2cnn(C)c2)c1O ZINC000131829273 494745507 /nfs/dbraw/zinc/74/55/07/494745507.db2.gz RIMZCXYLLZVRDO-CQSZACIVSA-N 0 0 366.259 3.234 10 10 FGCERN CCOc1ccc(O)c(CN2CCCC[C@H]2c2nnc3n2CCCC3)c1 ZINC000092812252 494758087 /nfs/dbraw/zinc/75/80/87/494758087.db2.gz WBGUURDBGGVEKH-KRWDZBQOSA-N 0 0 356.470 3.446 10 10 FGCERN Cc1cnn([C@H]2CCCN(C(=O)c3cc(C)n(-c4ccccn4)c3C)C2)c1 ZINC000109684549 494907705 /nfs/dbraw/zinc/90/77/05/494907705.db2.gz GXJNRJYMJDACLH-SFHVURJKSA-N 0 0 363.465 3.471 10 10 FGCERN Cc1ccc(C)n1-c1ccsc1C(=O)N1CCC[C@@H](Cn2cncn2)C1 ZINC000127764757 494993748 /nfs/dbraw/zinc/99/37/48/494993748.db2.gz XHBNZJDUKZYKTD-MRXNPFEDSA-N 0 0 369.494 3.300 10 10 FGCERN COc1cc(O)c(CN2CCCC[C@H]2c2nnc3n2CCCC3)cc1OC ZINC000160082518 495880887 /nfs/dbraw/zinc/88/08/87/495880887.db2.gz RPWMCCNUHUYMEN-HNNXBMFYSA-N 0 0 372.469 3.064 10 10 FGCERN CCn1cc(/C=C2/SC(N3CCc4ccccc4C3)=NC2=O)c(C)n1 ZINC000096569338 700459658 /nfs/dbraw/zinc/45/96/58/700459658.db2.gz WVHNEGAKTJOKJY-LICLKQGHSA-N 0 0 352.463 3.240 10 10 FGCERN CC(C)c1ccc(/C=C2/C(=N)N3N=C(N4CCCC4)SC3=NC2=O)cc1 ZINC000041084965 210044064 /nfs/dbraw/zinc/04/40/64/210044064.db2.gz ONFIFXJCVQKSGH-GQECEEOXSA-N 0 0 367.478 3.482 10 10 FGCERN CC(=O)Oc1ccc(-n2c(C)cc(C=C3SC(=O)NC3=O)c2C)cc1 ZINC000059427063 212016939 /nfs/dbraw/zinc/01/69/39/212016939.db2.gz ACGPIMXYKJAZLP-CXUHLZMHSA-N 0 0 356.403 3.343 10 10 FGCERN CCOc1cc(/C=C2/SC(=S)N(C[C@H]3CCCO3)C2=O)ccc1O ZINC000002682609 210413435 /nfs/dbraw/zinc/41/34/35/210413435.db2.gz CBGQEKXIRAJAAT-KMHUVPDISA-N 0 0 365.476 3.171 10 10 FGCERN Cc1ccc(/C=C2/SC(=S)N(NC(=O)Cc3ccccc3)C2=O)cc1 ZINC000001187333 210331724 /nfs/dbraw/zinc/33/17/24/210331724.db2.gz NJCACNTUHVDPRM-LFIBNONCSA-N 0 0 368.483 3.470 10 10 FGCERN CC(=O)c1ccc(NN=C(C(N)=O)[C@H]2NC(C)(C)Cc3ccccc32)cc1 ZINC000100448401 222244359 /nfs/dbraw/zinc/24/43/59/222244359.db2.gz WQFHCZGUBRVAAW-UBLSYGHESA-N 0 0 364.449 3.492 10 10 FGCERN COc1ccc(C2=NN(C(N)=S)[C@H](c3ccc(N(C)C)cc3)C2)cc1 ZINC000072413233 494166855 /nfs/dbraw/zinc/16/68/55/494166855.db2.gz QNUZNBKRKOJMEL-SFHVURJKSA-N 0 0 354.479 3.156 10 10 FGCERN C[C@H]([NH2+][C@@H]1CCCn2ncnc21)c1cc(Br)cc(F)c1[O-] ZINC000185662911 495668440 /nfs/dbraw/zinc/66/84/40/495668440.db2.gz KSGWVRQVJUSLND-QPUJVOFHSA-N 0 0 355.211 3.071 10 10 FGCERN Cc1cc(C(=O)CSC[C@@H](O)CO)c(C)n1-c1ccc(F)c(Cl)c1 ZINC000177445603 705623113 /nfs/dbraw/zinc/62/31/13/705623113.db2.gz FCXDJQWROLYEEV-ZDUSSCGKSA-N 0 0 371.861 3.156 10 10 FGCERN NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2 ZINC000004132214 493866116 /nfs/dbraw/zinc/86/61/16/493866116.db2.gz VQNQQBXEORLNLV-RLFYNMQTSA-N 0 0 371.418 3.069 10 10 FGCERN Cc1csc([C@@H]2CN(Cc3cc(Br)ccc3O)CCO2)n1 ZINC000092789698 494749560 /nfs/dbraw/zinc/74/95/60/494749560.db2.gz YSJRYKYOACGXMG-AWEZNQCLSA-N 0 0 369.284 3.493 10 10 FGCERN Oc1ccc(Br)cc1CN1CCO[C@H](c2nccs2)C1 ZINC000092831201 494767976 /nfs/dbraw/zinc/76/79/76/494767976.db2.gz VCWGSSUMFBBAPV-ZDUSSCGKSA-N 0 0 355.257 3.185 10 10 FGCERN Cc1cnn(CCNC(=O)N(C)Cc2ccc(N3CCCCC3)cc2)c1 ZINC000118078782 494976428 /nfs/dbraw/zinc/97/64/28/494976428.db2.gz GZLQHLJVTOHCDZ-UHFFFAOYSA-N 0 0 355.486 3.023 10 10 FGCERN CC(C)c1nc([C@H]2CCCN2C(=O)NCc2ccc(N(C)C)cc2)no1 ZINC000176328738 495602249 /nfs/dbraw/zinc/60/22/49/495602249.db2.gz ZQBVCQUCGFJDPN-MRXNPFEDSA-N 0 0 357.458 3.306 10 10 FGCERN CCN(CC)c1ccc(CNC(=O)N2CCC(c3ccnn3C)CC2)cc1 ZINC000172555792 496339148 /nfs/dbraw/zinc/33/91/48/496339148.db2.gz ZDDHWQJVJJSIOL-UHFFFAOYSA-N 0 0 369.513 3.356 10 10 FGCERN CC(=O)c1cc(F)cc(CN2CCO[C@H](c3nc(C)cs3)C2)c1O ZINC000175618111 496466588 /nfs/dbraw/zinc/46/65/88/496466588.db2.gz IRWNMKRPSFLTQB-HNNXBMFYSA-N 0 0 350.415 3.072 10 10 FGCERN Cc1nccn1C[C@H]1CCCN1C(=O)NCc1ccc(N2CCCC2)cc1 ZINC000175861774 496577103 /nfs/dbraw/zinc/57/71/03/496577103.db2.gz YYGDSKXWDLQCKS-HXUWFJFHSA-N 0 0 367.497 3.166 10 10 FGCERN CN1CCN(C2=NC(=O)/C(=C\c3c(Cl)cccc3Cl)S2)CC1 ZINC000083317912 700347060 /nfs/dbraw/zinc/34/70/60/700347060.db2.gz OYTKANKARLNNLC-UKTHLTGXSA-N 0 0 356.278 3.211 10 10 FGCERN C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NCc1ccc(O)c(O)c1 ZINC000142585507 704884380 /nfs/dbraw/zinc/88/43/80/704884380.db2.gz JYNRPLILTVAFLG-SECBINFHSA-N 0 0 356.205 3.488 10 10 FGCERN Cc1nccn1C[C@@H]1CCCN1C(=O)NCCCSc1nccs1 ZINC000154555706 705038748 /nfs/dbraw/zinc/03/87/48/705038748.db2.gz ZPSLJSQKLXBIQB-AWEZNQCLSA-N 0 0 365.528 3.004 10 10 FGCERN Cc1cc(Cl)ccc1O[C@H](C)C(=O)Nc1cc(=O)n(-c2ccccc2)[nH]1 ZINC000021024396 220349257 /nfs/dbraw/zinc/34/92/57/220349257.db2.gz LYPQGECRMOMWBP-CYBMUJFWSA-N 0 0 371.824 3.282 10 10 FGCERN NS(=O)(=O)c1ccc(/N=N\c2ccc(NCCO)c3ccccc23)cc1 ZINC000103833274 222344090 /nfs/dbraw/zinc/34/40/90/222344090.db2.gz HHKJIOMRTXTUEN-DQRAZIAOSA-N 0 0 370.434 3.307 10 10 FGCERN CCOc1cc(/C=C2/SC(=S)N(CC)C2=O)ccc1OC(C)=O ZINC000034988275 494071347 /nfs/dbraw/zinc/07/13/47/494071347.db2.gz SCMJKILVNNDWFO-NTEUORMPSA-N 0 0 351.449 3.232 10 10 FGCERN CC(=O)c1cc(F)cc(CN2CCCC[C@H]2c2nnc3n2CCCC3)c1O ZINC000175620127 496467347 /nfs/dbraw/zinc/46/73/47/496467347.db2.gz QLXNPNDKQHPDKT-KRWDZBQOSA-N 0 0 372.444 3.389 10 10 FGCERN CCN(Cc1cc(Br)ccc1O)C(=O)N[C@H](C)[C@H]1CCCO1 ZINC000073720292 695972037 /nfs/dbraw/zinc/97/20/37/695972037.db2.gz CUMFGLIPSAPQFP-IAQYHMDHSA-N 0 0 371.275 3.254 10 10 FGCERN Cc1nccn1C[C@@H]1CCC[N@@H+]1Cc1cccc(Br)c1[O-] ZINC000180128343 705729280 /nfs/dbraw/zinc/72/92/80/705729280.db2.gz QPBVAGYYQDDGOB-AWEZNQCLSA-N 0 0 350.260 3.324 10 10 FGCERN Cc1ccc(/C=C2/C(=N)N3N=C(N4CCCCC4)SC3=NC2=O)cc1 ZINC000041084830 494148608 /nfs/dbraw/zinc/14/86/08/494148608.db2.gz MZMPZEKDGLQODA-JCOXHHPGSA-N 0 0 353.451 3.058 10 10 FGCERN Cc1cc(C(=O)N2CCO[C@H](c3nccs3)C2)c(C)n1-c1ccccn1 ZINC000110877529 495016326 /nfs/dbraw/zinc/01/63/26/495016326.db2.gz VSIAAPWKEHHRGN-INIZCTEOSA-N 0 0 368.462 3.159 10 10 FGCERN Cc1nn(C)c(C)c1[C@H]1CCCN1C(=O)NCc1ccc(N(C)C)c(F)c1 ZINC000114592837 495396505 /nfs/dbraw/zinc/39/65/05/495396505.db2.gz KTHAJIJMLAXWQU-GOSISDBHSA-N 0 0 373.476 3.289 10 10 FGCERN CCN(Cc1nnc(C(C)C)n1C)Cc1cc(Br)ccc1O ZINC000174423818 495953324 /nfs/dbraw/zinc/95/33/24/495953324.db2.gz BXHCOGADUHGPSH-UHFFFAOYSA-N 0 0 367.291 3.429 10 10 FGCERN O=C(NCc1ccc(N2CCCC2)cc1)N1CCC(Cn2cccn2)CC1 ZINC000172357346 496267019 /nfs/dbraw/zinc/26/70/19/496267019.db2.gz HLIRVAGVYVHZMF-UHFFFAOYSA-N 0 0 367.497 3.105 10 10 FGCERN Cc1nc(CN2CCC[N@H+](Cc3cc(Cl)cc(Cl)c3[O-])CC2)no1 ZINC000179213210 496713914 /nfs/dbraw/zinc/71/39/14/496713914.db2.gz IBEWCXGDMHCKBF-UHFFFAOYSA-N 0 0 371.268 3.098 10 10 FGCERN CC(C)CSC1=NSC2=NC(=O)/C(=C/c3ccc(O)cc3)C(=N)N12 ZINC000096450641 700459337 /nfs/dbraw/zinc/45/93/37/700459337.db2.gz SVHFTLCYFRMHBX-RMPAWCBFSA-N 0 0 360.464 3.358 10 10 FGCERN CCOc1ccc(C(=O)Nc2cc(=O)n(-c3ccccc3)[nH]2)cc1Cl ZINC000021024886 220349633 /nfs/dbraw/zinc/34/96/33/220349633.db2.gz IUAURFZHNRGXJR-UHFFFAOYSA-N 0 0 357.797 3.219 10 10 FGCERN COc1cc(/C=C2\C(=N)N3OC(C)=CC3=NC2=O)ccc1OCC(C)C ZINC000041078331 494148095 /nfs/dbraw/zinc/14/80/95/494148095.db2.gz OQVOWXJUYXXBDR-JDSIUFIHSA-N 0 0 355.394 3.180 10 10 FGCERN CSc1ccc(/C=C2/C(=N)N3N=C(N4CCCC4)SC3=NC2=O)cc1 ZINC000041084970 494148145 /nfs/dbraw/zinc/14/81/45/494148145.db2.gz OCOWXFBOGMJSGG-OVPUCLHSSA-N 0 0 371.491 3.081 10 10 FGCERN COc1cc(Br)cc(CN2CCC[C@H]2c2cnn(C)c2)c1O ZINC000131829062 494745646 /nfs/dbraw/zinc/74/56/46/494745646.db2.gz RIMZCXYLLZVRDO-AWEZNQCLSA-N 0 0 366.259 3.234 10 10 FGCERN CC(C)C[C@@H](N[C@H](C)c1ccc(N(C)C)cc1)c1nc(-c2nc[nH]n2)no1 ZINC000179808119 495742397 /nfs/dbraw/zinc/74/23/97/495742397.db2.gz FGYDCLSPBZNEOK-CZUORRHYSA-N 0 0 369.473 3.359 10 10 FGCERN Cc1cnn([C@H]2CCC[N@H+](Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])C2)c1 ZINC000123008682 700698745 /nfs/dbraw/zinc/69/87/45/700698745.db2.gz AIXUGZRGLBJTPR-AWEZNQCLSA-N 0 0 350.806 3.296 10 10 FGCERN Nc1ccc(CS(=O)(=O)Nc2ccc(F)cc2Br)cc1 ZINC000034940569 220770384 /nfs/dbraw/zinc/77/03/84/220770384.db2.gz IRGYVNYCCCCWMA-UHFFFAOYSA-N 0 0 359.220 3.112 10 10 FGCERN CCCOC(=O)CCN1C(=O)/C(=C\c2ccccc2F)SC1=S ZINC000027530568 494871201 /nfs/dbraw/zinc/87/12/01/494871201.db2.gz KKUAPXLDDUMHNV-JLHYYAGUSA-N 0 0 353.440 3.370 10 10 FGCERN CCN(Cc1nnc(C)n1CC)Cc1cc(Br)ccc1O ZINC000174424376 495952728 /nfs/dbraw/zinc/95/27/28/495952728.db2.gz YWBDRQYZYYPJSU-UHFFFAOYSA-N 0 0 353.264 3.097 10 10 FGCERN CN(C)c1ccc(CN(C)C(=O)CN2CCCC[C@@H]2c2nccs2)cc1 ZINC000195365045 496901959 /nfs/dbraw/zinc/90/19/59/496901959.db2.gz KDEDBWJKTCILBC-GOSISDBHSA-N 0 0 372.538 3.395 10 10 FGCERN COc1ccc(N2CCN(c3ccc(OC(F)(F)F)cn3)CC2)cc1F ZINC000302592793 498514590 /nfs/dbraw/zinc/51/45/90/498514590.db2.gz WLBJPFBOEBSIKW-UHFFFAOYSA-N 0 0 371.334 3.455 10 10 FGCERN CCCC(=O)N[C@@H]1CCCN(Cc2cc(Br)ccc2O)C1 ZINC000092708098 700440236 /nfs/dbraw/zinc/44/02/36/700440236.db2.gz CDDPOIMISCGBHW-CQSZACIVSA-N 0 0 355.276 3.035 10 10 FGCERN Cn1nccc1C1CC[NH+](Cc2cccc(Br)c2[O-])CC1 ZINC000092810453 700441552 /nfs/dbraw/zinc/44/15/52/700441552.db2.gz MSLCMFHUBGGZMY-UHFFFAOYSA-N 0 0 350.260 3.268 10 10 FGCERN Cc1ccccc1NC(=O)CN1C(=O)/C(=C/c2ccco2)SC1=S ZINC000015035210 220143158 /nfs/dbraw/zinc/14/31/58/220143158.db2.gz DEBGGFJLPORBEO-ZROIWOOFSA-N 0 0 358.444 3.428 10 10 FGCERN CCC(NC#N)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000100097804 222236403 /nfs/dbraw/zinc/23/64/03/222236403.db2.gz NGLOCZYSKBKHRX-FLIBITNWSA-N 0 0 365.340 3.296 10 10 FGCERN COC(=O)C1=C(C)N(Cc2cccnc2)C(=O)/C1=C/c1cccc(F)c1 ZINC000033338236 494059230 /nfs/dbraw/zinc/05/92/30/494059230.db2.gz UZNSVVVOULFJRU-LICLKQGHSA-N 0 0 352.365 3.094 10 10 FGCERN CC(C)c1nc([C@@H]2CCCN2Cc2ccc(N3CCOCC3)cc2)no1 ZINC000127804147 495000466 /nfs/dbraw/zinc/00/04/66/495000466.db2.gz ADHAKWBCNAMDIB-SFHVURJKSA-N 0 0 356.470 3.367 10 10 FGCERN CCc1nc2n(n1)CCC[C@H]2N[C@H](C)c1ccc(N2CCOCC2)c(F)c1 ZINC000167879591 496707396 /nfs/dbraw/zinc/70/73/96/496707396.db2.gz RXIOBVMQHYDWAM-RHSMWYFYSA-N 0 0 373.476 3.002 10 10 FGCERN O=C1c2ccccc2[N+]([O-])=C1c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000575447500 505977366 /nfs/dbraw/zinc/97/73/66/505977366.db2.gz PIKKNEWHPZQGQV-UHFFFAOYSA-N 0 0 354.341 3.181 10 10 FGCERN CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)Cc1ccccc1O ZINC000104853147 700496910 /nfs/dbraw/zinc/49/69/10/700496910.db2.gz ILOHWWHLLVWYEX-CJNGLKHVSA-N 0 0 350.459 3.290 10 10 FGCERN COc1ccc(N(C)C[C@H](O)COCc2ccc(Cl)cc2)c(OC)c1 ZINC000131858003 700820795 /nfs/dbraw/zinc/82/07/95/700820795.db2.gz DQGQYJYJVMDSHK-INIZCTEOSA-N 0 0 365.857 3.371 10 10 FGCERN CN1C(=O)/C(=C/c2ccc(C(=O)Nc3ccc(O)cc3)cc2)SC1=S ZINC000008375432 219861381 /nfs/dbraw/zinc/86/13/81/219861381.db2.gz GBPWUFIIKOQZPK-GDNBJRDFSA-N 0 0 370.455 3.476 10 10 FGCERN O=C(OCC1(c2ccccc2)C(=O)c2ccccc2C1=O)c1cccnc1 ZINC000033605504 220746760 /nfs/dbraw/zinc/74/67/60/220746760.db2.gz YNXNJJJLDKPZGZ-UHFFFAOYSA-N 0 0 357.365 3.256 10 10 FGCERN CCc1ccc(/C=C2/C(=N)N3N=C(N4CCCCC4)SC3=NC2=O)cc1 ZINC000041084820 220928975 /nfs/dbraw/zinc/92/89/75/220928975.db2.gz MBSREWBGFWMZFA-BRHIJAEZSA-N 0 0 367.478 3.312 10 10 FGCERN CCCC1=NN2C(=NC(=O)/C(=C\c3coc4ccccc4c3=O)C2=N)S1 ZINC000041108474 494148617 /nfs/dbraw/zinc/14/86/17/494148617.db2.gz LCNBONKIAHSAFW-JDNHBDJVSA-N 0 0 366.402 3.212 10 10 FGCERN CCO[C@H]1C[C@@H]([NH2+]Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C12CCOCC2 ZINC000185669990 495672134 /nfs/dbraw/zinc/67/21/34/495672134.db2.gz QBLBNWUJQCCFMS-CABCVRRESA-N 0 0 370.833 3.018 10 10 FGCERN Cn1nccc1C1CCN(C(=O)NCc2ccc(N3CCCC3)cc2)CC1 ZINC000172549217 496337171 /nfs/dbraw/zinc/33/71/71/496337171.db2.gz LEQRFFRJEQSVJD-UHFFFAOYSA-N 0 0 367.497 3.110 10 10 FGCERN O=C(NCc1ccc(N2CCCC2)cc1)N1CCC(c2cc[nH]n2)CC1 ZINC000172549196 496337266 /nfs/dbraw/zinc/33/72/66/496337266.db2.gz ZJLYCBGBYJSYHH-UHFFFAOYSA-N 0 0 353.470 3.099 10 10 FGCERN CC(C)SC1=NSC2=NC(=O)/C(=C/c3ccc(N(C)C)cc3)C(=N)N12 ZINC000096450432 700459339 /nfs/dbraw/zinc/45/93/39/700459339.db2.gz AMCYTVVKSPNWJX-WVXZETEUSA-N 0 0 373.507 3.471 10 10 FGCERN Cc1nn([C@H](C)c2ccc(N(C)C)cc2)c(N)c1I ZINC000043669355 206060400 /nfs/dbraw/zinc/06/04/00/206060400.db2.gz SNHLWEPFYBPWMU-SNVBAGLBSA-N 0 0 370.238 3.054 10 10 FGCERN Cc1cc(/C=C2/C(=N)N3N=CSC3=NC2=O)c(C)n1-c1cccc(F)c1 ZINC000033368918 494059790 /nfs/dbraw/zinc/05/97/90/494059790.db2.gz TYHFTPJSCDJVIU-ZFWHUMDSSA-N 0 0 367.409 3.482 10 10 FGCERN C[C@H]1CCCN(c2cc(NCc3ccc(N4CCOCC4)cc3)ncn2)C1 ZINC000110266744 494963364 /nfs/dbraw/zinc/96/33/64/494963364.db2.gz BNQZWNVZNOSTGC-KRWDZBQOSA-N 0 0 367.497 3.162 10 10 FGCERN CC(=O)c1cc(Cl)cc(CN2CCO[C@H](c3nccs3)C2)c1O ZINC000177095212 495923837 /nfs/dbraw/zinc/92/38/37/495923837.db2.gz HBNYVPZOTZMGQE-AWEZNQCLSA-N 0 0 352.843 3.278 10 10 FGCERN COc1cc(Br)cc(CN2CCO[C@H]3CCCC[C@H]32)c1O ZINC000245537298 713606601 /nfs/dbraw/zinc/60/66/01/713606601.db2.gz IUHJIADQVSAZIJ-KGLIPLIRSA-N 0 0 356.260 3.307 10 10 FGCERN Nc1c(C(=O)NCCc2ccccc2)ccc2c1C(=O)c1ccccc1C2=O ZINC000005520561 203811639 /nfs/dbraw/zinc/81/16/39/203811639.db2.gz WXYMGHLNFSNMAI-UHFFFAOYSA-N 0 0 370.408 3.017 10 10 FGCERN Nc1ccc(C[N@@H+]2Cc3cc(C(F)(F)F)ccc3C[C@@H]2C(=O)[O-])cc1 ZINC000008699757 204339131 /nfs/dbraw/zinc/33/91/31/204339131.db2.gz PFMVZAYJLPMTKQ-MRXNPFEDSA-N 0 0 350.340 3.299 10 10 FGCERN CCCOC(=O)CCCN1C(=O)/C(=C\c2cccc(O)c2)SC1=S ZINC000040938876 205084888 /nfs/dbraw/zinc/08/48/88/205084888.db2.gz OWRVLXORPNREPL-SDNWHVSQSA-N 0 0 365.476 3.327 10 10 FGCERN CCCCOCCNc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O ZINC000034224899 494065182 /nfs/dbraw/zinc/06/51/82/494065182.db2.gz RWOKTCVFQFPYSE-UHFFFAOYSA-N 0 0 355.390 3.102 10 10 FGCERN CC(C)C[C@H](N[C@@H](C)c1cc(F)ccc1O)c1nc(-c2nc[nH]n2)no1 ZINC000186364499 495965736 /nfs/dbraw/zinc/96/57/36/495965736.db2.gz QSURVBJGDZMXHT-GWCFXTLKSA-N 0 0 360.393 3.137 10 10 FGCERN CCCN(Cc1ccccc1O)C(=O)N[C@@H]1CCc2nc(C(C)C)nn2C1 ZINC000161534949 496194023 /nfs/dbraw/zinc/19/40/23/496194023.db2.gz VOTVBUACBYNQFK-MRXNPFEDSA-N 0 0 371.485 3.044 10 10 FGCERN O=[N+]([O-])c1cc(Cl)cc(C[NH+]2CCC(Cn3cccn3)CC2)c1[O-] ZINC000122068675 700684062 /nfs/dbraw/zinc/68/40/62/700684062.db2.gz GTQKFIJWYJIHKY-UHFFFAOYSA-N 0 0 350.806 3.063 10 10 FGCERN O=C(NCCCSc1nccs1)N1CCCC[C@H]1c1cn[nH]c1 ZINC000183287923 705886610 /nfs/dbraw/zinc/88/66/10/705886610.db2.gz KRSZDIRMMPLOAS-ZDUSSCGKSA-N 0 0 351.501 3.285 10 10 FGCERN N=C1/C(=C/c2ccc(Cl)cc2)C(=O)N=C2SC(c3cccnc3)=NN21 ZINC000004649976 493885447 /nfs/dbraw/zinc/88/54/47/493885447.db2.gz WDEDMKKXINRYRO-MALKNPNJSA-N 0 0 367.821 3.402 10 10 FGCERN CC(C)SC1=NSC2=NC(=O)/C(=C/c3ccc4c(c3)OCO4)C(=N)N12 ZINC000096450425 700459310 /nfs/dbraw/zinc/45/93/10/700459310.db2.gz JFZCMFFJQKRQLF-SMKKRGQSSA-N 0 0 374.447 3.134 10 10 FGCERN Cc1nn(C)c(C)c1/C=C1/SC(N2CCc3ccccc3C2)=NC1=O ZINC000096569339 700459552 /nfs/dbraw/zinc/45/95/52/700459552.db2.gz UIYJHUWUZQJRAM-LICLKQGHSA-N 0 0 352.463 3.066 10 10 FGCERN Cc1ccccc1C(=O)NN1C(=O)/C(=C\c2ccc(O)cc2)SC1=S ZINC000006218008 204241395 /nfs/dbraw/zinc/24/13/95/204241395.db2.gz UEZHNBVBGMGBSB-XNTDXEJSSA-N 0 0 370.455 3.247 10 10 FGCERN COc1ccc(/C=C2\C(C)=NN(C(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000034780818 204981227 /nfs/dbraw/zinc/98/12/27/204981227.db2.gz ZXOCFPXPQJNRMM-GZTJUZNOSA-N 0 0 365.345 3.045 10 10 FGCERN CCCOC(=O)CCCN1C(=O)/C(=C\c2ccc(O)cc2)SC1=S ZINC000040938874 205085287 /nfs/dbraw/zinc/08/52/87/205085287.db2.gz FBPQEGGOGCADEK-SDNWHVSQSA-N 0 0 365.476 3.327 10 10 FGCERN COC(=O)CCN1C(=O)/C(=C\c2cccc(OC(C)C)c2)SC1=S ZINC000040937979 205085398 /nfs/dbraw/zinc/08/53/98/205085398.db2.gz FYWLKXHTHFPAFW-GXDHUFHOSA-N 0 0 365.476 3.238 10 10 FGCERN CCCOc1ccc(/C=C2\SC(=S)N(CCC(=O)OC)C2=O)cc1 ZINC000040937850 205085556 /nfs/dbraw/zinc/08/55/56/205085556.db2.gz RGVWNEIIKRLKLX-KAMYIIQDSA-N 0 0 365.476 3.240 10 10 FGCERN CCc1nc2n(n1)CCC[C@@H]2NC(=O)NCc1ccc(N(CC)CC)cc1 ZINC000087058893 494167535 /nfs/dbraw/zinc/16/75/35/494167535.db2.gz SYGDWALOWSKXQD-KRWDZBQOSA-N 0 0 370.501 3.021 10 10 FGCERN CC(C)c1nc(C2(NC(=O)/C=C/c3ccc(O)c(O)c3)CCCC2)no1 ZINC000181157126 496291192 /nfs/dbraw/zinc/29/11/92/496291192.db2.gz FPXKFPLNADNVAS-SOFGYWHQSA-N 0 0 357.410 3.203 10 10 FGCERN CCCC(=O)N[C@H]1CCCN(Cc2cc(Br)ccc2O)C1 ZINC000092708099 700440076 /nfs/dbraw/zinc/44/00/76/700440076.db2.gz CDDPOIMISCGBHW-AWEZNQCLSA-N 0 0 355.276 3.035 10 10 FGCERN COc1cc(Br)cc(CN(C)[C@@H](C)C(=O)OC(C)(C)C)c1O ZINC000131487107 700815986 /nfs/dbraw/zinc/81/59/86/700815986.db2.gz OWNVLAVYYGULPA-JTQLQIEISA-N 0 0 374.275 3.325 10 10 FGCERN C[N@@H+](Cc1cc(F)ccc1O)C[C@@H](c1cccs1)N1CCOCC1 ZINC000180113227 705728207 /nfs/dbraw/zinc/72/82/07/705728207.db2.gz OCZRDZFOJKWLQG-INIZCTEOSA-N 0 0 350.459 3.098 10 10 FGCERN COC(=O)c1ccc(C=C2SC(Nc3cccc(O)c3)=NC2=O)cc1 ZINC000005586288 204217517 /nfs/dbraw/zinc/21/75/17/204217517.db2.gz SMUPSPCWWWAPQF-DHDCSXOGSA-N 0 0 354.387 3.261 10 10 FGCERN NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2 ZINC000005034144 204185904 /nfs/dbraw/zinc/18/59/04/204185904.db2.gz TZCNHRPXIUGBPZ-HDMKZQKVSA-N 0 0 371.418 3.069 10 10 FGCERN CCOC(=O)CCN1C(=O)/C(=C/c2ccccc2OCC)SC1=S ZINC000040888340 205084507 /nfs/dbraw/zinc/08/45/07/205084507.db2.gz VJUNWJNKBZNTGW-KAMYIIQDSA-N 0 0 365.476 3.240 10 10 FGCERN Cc1ccc([C@H](C)NC(=O)NCc2ccc(N3CCC(CO)CC3)cc2)o1 ZINC000079883659 494543503 /nfs/dbraw/zinc/54/35/03/494543503.db2.gz CXEAFOVEDAPTKX-INIZCTEOSA-N 0 0 371.481 3.357 10 10 FGCERN Cc1cc(C(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)c(C)n1-c1ccccn1 ZINC000120206309 495327631 /nfs/dbraw/zinc/32/76/31/495327631.db2.gz NGDKUJHNWVXIPU-DYESRHJHSA-N 0 0 353.466 3.256 10 10 FGCERN Cc1nc2n(n1)CCC[C@H]2[NH2+][C@H](C)c1cc(Br)ccc1O ZINC000186096036 495854432 /nfs/dbraw/zinc/85/44/32/495854432.db2.gz AXLLPFJUERTBRR-NOZJJQNGSA-N 0 0 351.248 3.240 10 10 FGCERN CN(C)c1ccc(CN(C)C(=O)CN2CCCC[C@H]2c2nccs2)cc1 ZINC000195365051 496902071 /nfs/dbraw/zinc/90/20/71/496902071.db2.gz KDEDBWJKTCILBC-SFHVURJKSA-N 0 0 372.538 3.395 10 10 FGCERN CN(C)c1ccc([C@@H]([C@@H](O)c2ccncc2)n2nnc3ccccc32)cc1 ZINC000005328618 204203385 /nfs/dbraw/zinc/20/33/85/204203385.db2.gz YYKAKZBYBNLUTG-SFTDATJTSA-N 0 0 359.433 3.215 10 10 FGCERN Cc1nnc(NC(=O)c2ccc(C(=O)C(=O)c3ccccc3)cc2)s1 ZINC000005756543 204224163 /nfs/dbraw/zinc/22/41/63/204224163.db2.gz PKCNVNJFFDOUKE-UHFFFAOYSA-N 0 0 351.387 3.164 10 10 FGCERN COc1cc(Br)c([C@H](O)COc2ccc(N)cc2)cc1OC ZINC000040352078 205066264 /nfs/dbraw/zinc/06/62/64/205066264.db2.gz RNNVPMHYPNIXGJ-CQSZACIVSA-N 0 0 368.227 3.161 10 10 FGCERN CCOC(=O)CCN1C(=O)/C(=C/c2c[nH]c3ccccc23)SC1=S ZINC000040888976 205084455 /nfs/dbraw/zinc/08/44/55/205084455.db2.gz BXOXUNVSIFDBJP-ZROIWOOFSA-N 0 0 360.460 3.322 10 10 FGCERN CN1c2ccccc2/C(=C2\SC(=S)N(Cc3ccco3)C2=O)C1=O ZINC000033296754 494057114 /nfs/dbraw/zinc/05/71/14/494057114.db2.gz DIOXXTLSYFJOPZ-BUHFOSPRSA-N 0 0 356.428 3.028 10 10 FGCERN COC(=O)[C@@H](Cc1ccc(N)cc1)NCc1c(Cl)cccc1Cl ZINC000034461868 494066847 /nfs/dbraw/zinc/06/68/47/494066847.db2.gz FQWCEXNLYIPQLG-MRXNPFEDSA-N 0 0 353.249 3.450 10 10 FGCERN CCOc1c(Cl)cc(/C=C2\C(=N)N3OC(C)=CC3=NC2=O)cc1OC ZINC000041078345 494148055 /nfs/dbraw/zinc/14/80/55/494148055.db2.gz ZAAJYXQRMLQCQJ-NVMOYFHGSA-N 0 0 361.785 3.198 10 10 FGCERN CC(C)C1=NN2C(=NC(=O)/C(=C\c3coc4ccccc4c3=O)C2=N)S1 ZINC000041083182 494148303 /nfs/dbraw/zinc/14/83/03/494148303.db2.gz IMPVBQXMQZNDGR-AQINLTQESA-N 0 0 366.402 3.068 10 10 FGCERN COC(=O)/C=C/c1ccc(N(C)[C@@H]2[C@H]3CCO[C@@H]3C2(C)C)c([N+](=O)[O-])c1 ZINC000156731909 496322234 /nfs/dbraw/zinc/32/22/34/496322234.db2.gz JYTWBVOSWJEWST-LUHDVIJZSA-N 0 0 360.410 3.031 10 10 FGCERN CCOc1cc(/C=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)ccc1O ZINC000002682611 204050831 /nfs/dbraw/zinc/05/08/31/204050831.db2.gz CBGQEKXIRAJAAT-DGGAMASNSA-N 0 0 365.476 3.171 10 10 FGCERN CC(C)C[C@H](N[C@H](C)c1ccc(N(C)C)cc1)c1nc(-c2nc[nH]n2)no1 ZINC000179808106 495742622 /nfs/dbraw/zinc/74/26/22/495742622.db2.gz FGYDCLSPBZNEOK-CJNGLKHVSA-N 0 0 369.473 3.359 10 10 FGCERN CC(C)C[C@@H](N[C@H](C)c1cc(F)ccc1O)c1nc(-c2nc[nH]n2)no1 ZINC000186364558 495965531 /nfs/dbraw/zinc/96/55/31/495965531.db2.gz QSURVBJGDZMXHT-ZWNOBZJWSA-N 0 0 360.393 3.137 10 10 FGCERN Cc1cc(C(=O)N[C@@H]2CCCn3ncnc32)c(C)n1-c1ccc(F)cc1 ZINC000175717421 496513662 /nfs/dbraw/zinc/51/36/62/496513662.db2.gz AOCWEKWZOSBHQZ-QGZVFWFLSA-N 0 0 353.401 3.090 10 10 FGCERN CCO[P@H](=O)[C@@H]([NH3+])c1c([O-])cc(Br)cc1Br ZINC000382740480 499546093 /nfs/dbraw/zinc/54/60/93/499546093.db2.gz JTOTYMOYMBCFKG-SECBINFHSA-N 0 0 372.981 3.386 10 10 FGCERN Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1 ZINC000090599707 527499216 /nfs/dbraw/zinc/49/92/16/527499216.db2.gz FARBEOPJICOMIE-UHFFFAOYSA-N 0 0 352.415 3.301 10 10 FGCERN Oc1cc2c(cc1CNc1ccc(I)cc1)OCO2 ZINC000042879641 206009421 /nfs/dbraw/zinc/00/94/21/206009421.db2.gz RLPZMKHTNCOUSB-UHFFFAOYSA-N 0 0 369.158 3.338 10 10 FGCERN Cc1ccc(/C=C2/C(=N)N3N=C(N4CCC(C)CC4)SC3=NC2=O)cc1 ZINC000041084655 494148312 /nfs/dbraw/zinc/14/83/12/494148312.db2.gz GNBUEHBGUOLLTJ-GQECEEOXSA-N 0 0 367.478 3.304 10 10 FGCERN CN(C)c1ccc([C@@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(N)=S)cc1 ZINC000072413301 494166525 /nfs/dbraw/zinc/16/65/25/494166525.db2.gz HUXPNWHVFUNMCU-KRWDZBQOSA-N 0 0 369.450 3.056 10 10 FGCERN CN(C)c1ccc([C@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(N)=S)cc1 ZINC000072413302 494166846 /nfs/dbraw/zinc/16/68/46/494166846.db2.gz HUXPNWHVFUNMCU-QGZVFWFLSA-N 0 0 369.450 3.056 10 10 FGCERN Cc1cc(C(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)c(C)n1-c1ccccn1 ZINC000120206493 495327492 /nfs/dbraw/zinc/32/74/92/495327492.db2.gz NGDKUJHNWVXIPU-UTKZUKDTSA-N 0 0 353.466 3.256 10 10 FGCERN CC[C@@H](NC(=O)NCc1cccc(OC)c1O)c1cccc([N+](=O)[O-])c1 ZINC000176704520 495755596 /nfs/dbraw/zinc/75/55/96/495755596.db2.gz ZEHHIGXECWXGJJ-OAHLLOKOSA-N 0 0 359.382 3.260 10 10 FGCERN COc1cc(Cl)cc(CN2CCO[C@H](c3nc(C)cs3)C2)c1O ZINC000184686638 496493543 /nfs/dbraw/zinc/49/35/43/496493543.db2.gz PYBZZELTJNSRLX-AWEZNQCLSA-N 0 0 354.859 3.393 10 10 FGCERN O=C(NCc1ccc(N2CCCC2)cc1)N1CC[C@]2(O)CCCC[C@H]2C1 ZINC000178565650 496501083 /nfs/dbraw/zinc/50/10/83/496501083.db2.gz CNQCMQDKDSQYFY-GHTZIAJQSA-N 0 0 357.498 3.123 10 10 FGCERN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)N[C@H]1CCc2ccccc21 ZINC000298290185 498722742 /nfs/dbraw/zinc/72/27/42/498722742.db2.gz CEBKKBFWVMURAY-NRFANRHFSA-N 0 0 365.477 3.352 10 10 FGCERN CCCC(=O)N[C@H]1CCCN(Cc2cc(Cl)cc(C(C)=O)c2O)C1 ZINC000177098343 705606116 /nfs/dbraw/zinc/60/61/16/705606116.db2.gz JUGCRHFDIBQEGS-HNNXBMFYSA-N 0 0 352.862 3.129 10 10 FGCERN CC1(C)OC(=O)C(C=Nc2ccc(OCc3ccccc3)cc2)C(=O)O1 ZINC000010121501 207294218 /nfs/dbraw/zinc/29/42/18/207294218.db2.gz SCESXTXRALBVDU-UHFFFAOYSA-N 0 0 353.374 3.398 10 10 FGCERN CCc1cc2c3c(c1)C(C)=CC(C)(C)N3C(=O)C2=C1SC(N)=NC1=O ZINC000001425541 493794887 /nfs/dbraw/zinc/79/48/87/493794887.db2.gz BGPIECYCBAASLE-FYWRMAATSA-N 0 0 353.447 3.090 10 10 FGCERN CCCN(Cc1ccccc1O)C(=O)N[C@@H]1CCc2nnc(C(C)C)n2C1 ZINC000181724702 496518632 /nfs/dbraw/zinc/51/86/32/496518632.db2.gz SZVPWMSNLGGONU-MRXNPFEDSA-N 0 0 371.485 3.044 10 10 FGCERN CCc1ccc(/C=C2/C(=N)N3N=C(c4cccnc4)SC3=NC2=O)cc1 ZINC000034888432 206755911 /nfs/dbraw/zinc/75/59/11/206755911.db2.gz YMOMQACASFSFLF-YERBQUFUSA-N 0 0 361.430 3.311 10 10 FGCERN Cc1cc(N2CCOCC2)nc2ccc(NC(=O)/C=C/c3cccnc3)cc12 ZINC000008661080 494099310 /nfs/dbraw/zinc/09/93/10/494099310.db2.gz MSYCOFRWQOSSMK-QPJJXVBHSA-N 0 0 374.444 3.427 10 10 FGCERN Cc1cc(C(=O)N2CCC(c3ccnn3C)CC2)c(C)n1-c1ccccn1 ZINC000124911642 495362752 /nfs/dbraw/zinc/36/27/52/495362752.db2.gz GPSOWWRJSWZCOG-UHFFFAOYSA-N 0 0 363.465 3.242 10 10 FGCERN CC(=O)c1cc(F)cc(CN2CCCC[C@@H]2c2nnc3n2CCCC3)c1O ZINC000175620105 496467784 /nfs/dbraw/zinc/46/77/84/496467784.db2.gz QLXNPNDKQHPDKT-QGZVFWFLSA-N 0 0 372.444 3.389 10 10 FGCERN [O-]c1c(Br)cccc1C[N@@H+]1CC[C@H](CNc2ccccn2)C1 ZINC000092812718 700441571 /nfs/dbraw/zinc/44/15/71/700441571.db2.gz QCONIARSMDLTSR-CYBMUJFWSA-N 0 0 362.271 3.484 10 10 FGCERN Cc1nccn1C[C@H]1CCCN1C(=O)NCCCSc1nccs1 ZINC000154555836 705038780 /nfs/dbraw/zinc/03/87/80/705038780.db2.gz ZPSLJSQKLXBIQB-CQSZACIVSA-N 0 0 365.528 3.004 10 10 FGCERN COc1ccc(N2CCN(C(=O)N[C@@H](C)c3cccs3)CC2)cc1F ZINC000177622283 705631144 /nfs/dbraw/zinc/63/11/44/705631144.db2.gz NDZCCNZSJKXKBK-ZDUSSCGKSA-N 0 0 363.458 3.489 10 10 FGCERN COc1cccc(CNc2cnn(-c3ccccc3)c(=O)c2Cl)c1O ZINC000091479364 494607131 /nfs/dbraw/zinc/60/71/31/494607131.db2.gz LTWZHHGQHAYQDF-UHFFFAOYSA-N 0 0 357.797 3.212 10 10 FGCERN CC(C)c1nc2c(n1C)CCN(C(=O)NCc1ccc(N(C)C)c(F)c1)C2 ZINC000112746887 495235318 /nfs/dbraw/zinc/23/53/18/495235318.db2.gz CGPLFGYMLOCLAO-UHFFFAOYSA-N 0 0 373.476 3.017 10 10 FGCERN COC(=O)[C@@H](Cc1ccc(N)cc1)NC(=O)c1c(Cl)cccc1Cl ZINC000115635230 495521725 /nfs/dbraw/zinc/52/17/25/495521725.db2.gz QRBSHIWRBQCSBT-CQSZACIVSA-N 0 0 367.232 3.090 10 10 FGCERN Cc1cc(C(=O)N2CCC[C@H]2Cn2ccnc2C)c(C)n1-c1ccccn1 ZINC000177204902 495976821 /nfs/dbraw/zinc/97/68/21/495976821.db2.gz CRLRLYRLGIDSAF-SFHVURJKSA-N 0 0 363.465 3.299 10 10 FGCERN O=C(NCCc1ccc(O)c(O)c1)N[C@H](Cc1ccccc1)C(F)(F)F ZINC000184247959 496303229 /nfs/dbraw/zinc/30/32/29/496303229.db2.gz UIVYRBJODVKCPJ-MRXNPFEDSA-N 0 0 368.355 3.113 10 10 FGCERN CCN(CC)c1ccc(CNC(=O)N2CCC(c3cc[nH]n3)CC2)cc1 ZINC000172555768 496339267 /nfs/dbraw/zinc/33/92/67/496339267.db2.gz NWSJFNSZVIKALJ-UHFFFAOYSA-N 0 0 355.486 3.345 10 10 FGCERN CN(Cc1ccccc1O)C(=O)[C@H]1CCC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000175505716 496418842 /nfs/dbraw/zinc/41/88/42/496418842.db2.gz FIQWCKMKJSLJGV-GOEBONIOSA-N 0 0 362.470 3.434 10 10 FGCERN CCc1nc2n(n1)CCC[C@@H]2N[C@H](C)c1ccc(N2CCOCC2)c(F)c1 ZINC000167879465 496707405 /nfs/dbraw/zinc/70/74/05/496707405.db2.gz RXIOBVMQHYDWAM-PBHICJAKSA-N 0 0 373.476 3.002 10 10 FGCERN C[C@@H](NC(=O)N(C)Cc1ccc(N2CCOCC2)cc1)c1cccs1 ZINC000026245472 695682343 /nfs/dbraw/zinc/68/23/43/695682343.db2.gz KKJPOQFXPDVUGJ-OAHLLOKOSA-N 0 0 359.495 3.487 10 10 FGCERN O=C(Nc1ccc(/N=N/c2ccccc2)cc1)N[C@H]1CCS(=O)(=O)C1 ZINC000018045749 209336210 /nfs/dbraw/zinc/33/62/10/209336210.db2.gz DVHQBKSOCXGKPD-BZROSYFNSA-N 0 0 358.423 3.411 10 10 FGCERN O=[N+]([O-])c1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)c(Cl)c1 ZINC000005420680 207099556 /nfs/dbraw/zinc/09/95/56/207099556.db2.gz JIPUSMUWJRCMRR-VHEBQXMUSA-N 0 0 364.789 3.455 10 10 FGCERN Cc1cc(C)c(S(=O)(=O)NC2=CC(=S)C(=O)c3ccccc32)c(C)c1 ZINC000011615802 494184200 /nfs/dbraw/zinc/18/42/00/494184200.db2.gz AOYIMJOLWROVEC-UHFFFAOYSA-N 0 0 371.483 3.497 10 10 FGCERN Cc1cc(Br)cc(CN2CCO[C@@H](c3nccs3)C2)c1O ZINC000180007613 495819865 /nfs/dbraw/zinc/81/98/65/495819865.db2.gz IJDVYIRFSRAADL-CYBMUJFWSA-N 0 0 369.284 3.493 10 10 FGCERN Cc1cnn([C@H]2CCCN(C(=O)NCc3ccc(N4CC=CC4)cc3)C2)c1 ZINC000155699503 496039318 /nfs/dbraw/zinc/03/93/18/496039318.db2.gz HBKDUQYJPUHEBU-FQEVSTJZSA-N 0 0 365.481 3.114 10 10 FGCERN O=C(NCc1ccc(N2CCCC2)cc1)N1CCO[C@H](c2nccs2)C1 ZINC000171901746 496084285 /nfs/dbraw/zinc/08/42/85/496084285.db2.gz CGWDGIGANOJYAF-KRWDZBQOSA-N 0 0 372.494 3.026 10 10 FGCERN CCc1nccn1[C@H]1CCCN(C(=O)NCc2ccc(N(C)C)c(F)c2)C1 ZINC000152597570 496199066 /nfs/dbraw/zinc/19/90/66/496199066.db2.gz PMXHBJWNLICOBL-INIZCTEOSA-N 0 0 373.476 3.197 10 10 FGCERN COc1ccc(N2CCOCC2)cc1NC(=S)c1nc2ccccc2[nH]1 ZINC000215727587 496983300 /nfs/dbraw/zinc/98/33/00/496983300.db2.gz VFYIWTWAQCYYCY-UHFFFAOYSA-N 0 0 368.462 3.196 10 10 FGCERN O=[N+]([O-])c1ccc(F)cc1NCc1ccc(N2CCC(O)CC2)c(F)c1 ZINC000302787624 498575043 /nfs/dbraw/zinc/57/50/43/498575043.db2.gz BDWPCOJCGIMIGU-UHFFFAOYSA-N 0 0 363.364 3.446 10 10 FGCERN N=C1/C(=C/c2ccc(SCc3ccco3)o2)C(=O)N=C2SC=NN21 ZINC000096475666 700459318 /nfs/dbraw/zinc/45/93/18/700459318.db2.gz SARXRMBOHZLQRM-LKPZXFAFSA-N 0 0 358.404 3.414 10 10 FGCERN COc1cc([C@@H](O)COc2ccc(N)cc2)c(OC)cc1Br ZINC000040352046 208247303 /nfs/dbraw/zinc/24/73/03/208247303.db2.gz VYYPKQFWDLYJRA-AWEZNQCLSA-N 0 0 368.227 3.161 10 10 FGCERN COC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)c1c(Cl)cccc1Cl ZINC000038698444 494116567 /nfs/dbraw/zinc/11/65/67/494116567.db2.gz QRBSHIWRBQCSBT-AWEZNQCLSA-N 0 0 367.232 3.090 10 10 FGCERN N=C1/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N=C2SC=NN21 ZINC000041107932 494148119 /nfs/dbraw/zinc/14/81/19/494148119.db2.gz BGYOUICUIICAOW-DICXTUCDSA-N 0 0 367.346 3.104 10 10 FGCERN Cc1cc(C(=O)N2CC[C@]3(O)CCCC[C@H]3C2)c(C)n1-c1ccccn1 ZINC000120206661 495327646 /nfs/dbraw/zinc/32/76/46/495327646.db2.gz NGDKUJHNWVXIPU-LAUBAEHRSA-N 0 0 353.466 3.256 10 10 FGCERN CCn1cc(C2CCN(C(=O)NCc3ccc(N(C)C)cc3)CC2)cn1 ZINC000120894118 495479965 /nfs/dbraw/zinc/47/99/65/495479965.db2.gz KSICXYKAQDYOAK-UHFFFAOYSA-N 0 0 355.486 3.058 10 10 FGCERN CCO[C@@H]1C[C@H]([NH2+]Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C12CCOCC2 ZINC000185669940 495671311 /nfs/dbraw/zinc/67/13/11/495671311.db2.gz QBLBNWUJQCCFMS-LSDHHAIUSA-N 0 0 370.833 3.018 10 10 FGCERN CCn1cc([C@H]2CN(Cc3ccc(N4CCCCC4)cc3)CCO2)cn1 ZINC000191699575 496858038 /nfs/dbraw/zinc/85/80/38/496858038.db2.gz ACNKJOZFFCPEMN-OAQYLSRUSA-N 0 0 354.498 3.467 10 10 FGCERN CCCC(=O)N[C@H]1CCC[N@H+](Cc2cccc(Br)c2[O-])C1 ZINC000092708461 700440051 /nfs/dbraw/zinc/44/00/51/700440051.db2.gz MWBNOUVSDLCQFJ-ZDUSSCGKSA-N 0 0 355.276 3.035 10 10 FGCERN CSC1=NSC2=NC(=O)/C(=C/c3c(C)[nH]c4ccccc43)C(=N)N12 ZINC000096450547 700459220 /nfs/dbraw/zinc/45/92/20/700459220.db2.gz JNKHBUBOVXYTPQ-DUMVDREWSA-N 0 0 355.448 3.416 10 10 FGCERN CC(C)(C)n1cc(CN2CCN(Cc3cc(Cl)ccc3O)CC2)cn1 ZINC000121481939 700673483 /nfs/dbraw/zinc/67/34/83/700673483.db2.gz KRRITDNPLCIOPD-UHFFFAOYSA-N 0 0 362.905 3.315 10 10 FGCERN COc1cc(Br)cc(CN(C)[C@H](C)C(=O)OC(C)(C)C)c1O ZINC000131487333 700815997 /nfs/dbraw/zinc/81/59/97/700815997.db2.gz OWNVLAVYYGULPA-SNVBAGLBSA-N 0 0 374.275 3.325 10 10 FGCERN Cc1ccc(C)n1-c1ccc(C(=O)N2CCC[C@@H](NC(=O)C(C)C)C2)cc1 ZINC000110095026 209318800 /nfs/dbraw/zinc/31/88/00/209318800.db2.gz OIKSDOKYIYWVMA-LJQANCHMSA-N 0 0 367.493 3.471 10 10 FGCERN CN(C(=O)c1ccc(I)cc1)c1ccc(N)cc1 ZINC000034957790 208116553 /nfs/dbraw/zinc/11/65/53/208116553.db2.gz KNHSBGWDPYQHBB-UHFFFAOYSA-N 0 0 352.175 3.150 10 10 FGCERN CC(=O)C(=NNc1ccc(N2CCOCC2)cc1)C(=O)Nc1ccccc1 ZINC000100373468 132232621 /nfs/dbraw/zinc/23/26/21/132232621.db2.gz CPMFUSJRVHGYCR-VLZBMTSBSA-N 0 0 366.421 3.203 10 10 FGCERN CC(=O)C(=NNc1ccc(N2CCOCC2)cc1)C(=O)Nc1ccccc1 ZINC000100373464 132232898 /nfs/dbraw/zinc/23/28/98/132232898.db2.gz CPMFUSJRVHGYCR-CWJYSFMFSA-N 0 0 366.421 3.203 10 10 FGCERN CCN(CC)c1ccc(CNC(=O)N2CCO[C@@H](c3nccs3)C2)cc1 ZINC000171903023 496085046 /nfs/dbraw/zinc/08/50/46/496085046.db2.gz ZCDQZXCEGYZMRT-QGZVFWFLSA-N 0 0 374.510 3.272 10 10 FGCERN CCN(Cc1cc(Br)ccc1O)C(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000073720291 695971979 /nfs/dbraw/zinc/97/19/79/695971979.db2.gz CUMFGLIPSAPQFP-XHDPSFHLSA-N 0 0 371.275 3.254 10 10 FGCERN COc1ccc(N(C)C[C@@H](O)COCc2ccc(Cl)cc2)c(OC)c1 ZINC000131858215 700820921 /nfs/dbraw/zinc/82/09/21/700820921.db2.gz DQGQYJYJVMDSHK-MRXNPFEDSA-N 0 0 365.857 3.371 10 10 FGCERN CSc1cccc(-n2c(C)cc(C(=O)CSC[C@@H](O)CO)c2C)c1 ZINC000177422338 705622568 /nfs/dbraw/zinc/62/25/68/705622568.db2.gz JPELIFFPBMWGRM-HNNXBMFYSA-N 0 0 365.520 3.085 10 10 FGCERN CC(=O)c1ccc(NN=C(C(N)=O)[C@H]2NC(C)(C)Cc3ccccc32)cc1 ZINC000100448403 209213188 /nfs/dbraw/zinc/21/31/88/209213188.db2.gz WQFHCZGUBRVAAW-RDFYUKQNSA-N 0 0 364.449 3.492 10 10 FGCERN CC(=O)C(=NNc1ccc(N2CCOCC2)cc1)C(=O)Nc1ccccc1 ZINC000100373461 132232663 /nfs/dbraw/zinc/23/26/63/132232663.db2.gz CPMFUSJRVHGYCR-ZABCRHKISA-N 0 0 366.421 3.203 10 10 FGCERN O=C(NC1(Cl)C(=O)c2ccccc2C1=O)c1ccc(C(F)(F)F)cc1 ZINC000002387748 493806486 /nfs/dbraw/zinc/80/64/86/493806486.db2.gz NJZAVXPRHZLOQE-UHFFFAOYSA-N 0 0 367.710 3.450 10 10 FGCERN NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2 ZINC000004132212 493866223 /nfs/dbraw/zinc/86/62/23/493866223.db2.gz VQNQQBXEORLNLV-HDMKZQKVSA-N 0 0 371.418 3.069 10 10 FGCERN Cc1noc([C@@H](C)N2CCN(Cc3ccc(N4CCCCC4)cc3)CC2)n1 ZINC000121255303 494668067 /nfs/dbraw/zinc/66/80/67/494668067.db2.gz RPABADRNRNMEPT-QGZVFWFLSA-N 0 0 369.513 3.247 10 10 FGCERN CCCN(Cc1ccccc1O)C(=O)N[C@H](C)c1nnc2n1CCCC2 ZINC000121472895 494771852 /nfs/dbraw/zinc/77/18/52/494771852.db2.gz GVBDGXGWCGJHAD-CQSZACIVSA-N 0 0 357.458 3.003 10 10 FGCERN COc1ccc(N2CCN(C(=O)N[C@H](C)c3cccs3)CC2)cc1F ZINC000177622290 705631192 /nfs/dbraw/zinc/63/11/92/705631192.db2.gz NDZCCNZSJKXKBK-CYBMUJFWSA-N 0 0 363.458 3.489 10 10 FGCERN Cc1nccn1C[C@@H]1CCC[N@@H+]1Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000180124375 705729399 /nfs/dbraw/zinc/72/93/99/705729399.db2.gz KNBNBTNUPQSMMF-AWEZNQCLSA-N 0 0 350.806 3.123 10 10 FGCERN COC(=O)CCN1C(=O)/C(=C/c2ccc(OC(C)C)cc2)SC1=S ZINC000040937940 208276403 /nfs/dbraw/zinc/27/64/03/208276403.db2.gz LWVIYFKAAYWMEW-UVTDQMKNSA-N 0 0 365.476 3.238 10 10 FGCERN COc1ccc(C(=O)Oc2ccc(C=C3SC(=S)NC3=O)cc2)cc1 ZINC000008117008 494068468 /nfs/dbraw/zinc/06/84/68/494068468.db2.gz DPMCIBHDQFVRPL-XNTDXEJSSA-N 0 0 371.439 3.403 10 10 FGCERN CCO[C@@H]1C[C@@H]([NH2+]Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C12CCOCC2 ZINC000185669976 495670984 /nfs/dbraw/zinc/67/09/84/495670984.db2.gz QBLBNWUJQCCFMS-HUUCEWRRSA-N 0 0 370.833 3.018 10 10 FGCERN CC(=O)c1cc(F)cc(CN2CCO[C@@H](c3nc(C)cs3)C2)c1O ZINC000175618131 496466681 /nfs/dbraw/zinc/46/66/81/496466681.db2.gz IRWNMKRPSFLTQB-OAHLLOKOSA-N 0 0 350.415 3.072 10 10 FGCERN CC1=CC(=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(=O)C=C1 ZINC000253947009 497346529 /nfs/dbraw/zinc/34/65/29/497346529.db2.gz DIUMKGCYLLEYNO-UHFFFAOYSA-N 0 0 361.423 3.137 10 10 FGCERN Cc1nc(C[C@@H]2CCC[N@H+](Cc3cccc(Br)c3[O-])C2)no1 ZINC000092814069 700442087 /nfs/dbraw/zinc/44/20/87/700442087.db2.gz QLSUJHVWAJIMPO-LBPRGKRZSA-N 0 0 366.259 3.301 10 10 FGCERN CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N(C)Cc1ccccc1O ZINC000104853152 700497355 /nfs/dbraw/zinc/49/73/55/700497355.db2.gz ILOHWWHLLVWYEX-XJKSGUPXSA-N 0 0 350.459 3.290 10 10 FGCERN Cc1cnn([C@@H]2CCCN(C(=O)NCCCSc3nccs3)C2)c1 ZINC000154673090 705044782 /nfs/dbraw/zinc/04/47/82/705044782.db2.gz BJUKCZRSGRLAJR-CQSZACIVSA-N 0 0 365.528 3.177 10 10 FGCERN C[C@@H](C[NH2+]Cc1cccc(Br)c1[O-])N(C)C(=O)OC(C)(C)C ZINC000309953078 713797696 /nfs/dbraw/zinc/79/76/96/713797696.db2.gz PDYCWLPLNCLZFB-NSHDSACASA-N 0 0 373.291 3.500 10 10 FGCERN Cc1cccc(NC(=O)CN2C(=O)/C(=C/c3ccco3)SC2=S)c1 ZINC000015035293 211115694 /nfs/dbraw/zinc/11/56/94/211115694.db2.gz TWKJTOMRGPQXMH-ZROIWOOFSA-N 0 0 358.444 3.428 10 10 FGCERN CCO[P@H](=O)[C@H]([NH3+])c1cc(Br)cc(Br)c1[O-] ZINC000382638868 499545478 /nfs/dbraw/zinc/54/54/78/499545478.db2.gz KCVWELATSYTLQD-VIFPVBQESA-N 0 0 372.981 3.386 10 10 FGCERN COc1cc(Br)cc(CN2CCO[C@H]3CCCC[C@@H]32)c1O ZINC000091978761 700429570 /nfs/dbraw/zinc/42/95/70/700429570.db2.gz IUHJIADQVSAZIJ-KBPBESRZSA-N 0 0 356.260 3.307 10 10 FGCERN O=C(CN1C(=O)/C(=C/c2cccc(O)c2)SC1=S)Nc1ccccc1 ZINC000015035091 211115743 /nfs/dbraw/zinc/11/57/43/211115743.db2.gz JNNJJRWLXJQZNE-GDNBJRDFSA-N 0 0 370.455 3.232 10 10 FGCERN CCCN(Cc1ccccc1O)C(=O)N[C@@H]1CCCn2nc(CC)nc21 ZINC000088756661 494258480 /nfs/dbraw/zinc/25/84/80/494258480.db2.gz LLRHCWUHLZRIDA-OAHLLOKOSA-N 0 0 357.458 3.003 10 10 FGCERN CCCNC=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000103629641 495251067 /nfs/dbraw/zinc/25/10/67/495251067.db2.gz HVOADOWYXHPJRJ-CMDGGOBGSA-N 0 0 354.357 3.445 10 10 FGCERN CCN(CC)c1ccc(CNC(=O)N2CCC[C@H]2c2cnn(C)c2)cc1 ZINC000171462910 495885307 /nfs/dbraw/zinc/88/53/07/495885307.db2.gz MFFJQDVLENZOIS-IBGZPJMESA-N 0 0 355.486 3.313 10 10 FGCERN CCCN(Cc1ccccc1O)C(=O)N[C@H]1CCc2nnc(C(C)C)n2C1 ZINC000181724724 496518809 /nfs/dbraw/zinc/51/88/09/496518809.db2.gz SZVPWMSNLGGONU-INIZCTEOSA-N 0 0 371.485 3.044 10 10 FGCERN O=C(/C=C/c1ccc(O)c(O)c1)N[C@H](Cc1ccccc1)C(F)(F)F ZINC000180870374 705760892 /nfs/dbraw/zinc/76/08/92/705760892.db2.gz MJHLYPVFXYCPEI-MNDMWVCDSA-N 0 0 351.324 3.401 10 10 FGCERN C[C@H](NC(=O)NCc1ccc(N2CCOCC2)c(F)c1)c1cccs1 ZINC000194291440 713517047 /nfs/dbraw/zinc/51/70/47/713517047.db2.gz ABMFNOWOOGAIQA-ZDUSSCGKSA-N 0 0 363.458 3.284 10 10 FGCERN CCOc1ccc(O)c(CN2CCCC[C@@H]2c2nnc3n2CCCC3)c1 ZINC000092812251 494759194 /nfs/dbraw/zinc/75/91/94/494759194.db2.gz WBGUURDBGGVEKH-QGZVFWFLSA-N 0 0 356.470 3.446 10 10 FGCERN Cc1nn(C)c(C)c1[C@@H]1CCCN1C(=O)NCc1ccc(N(C)C)c(F)c1 ZINC000114592835 495396589 /nfs/dbraw/zinc/39/65/89/495396589.db2.gz KTHAJIJMLAXWQU-SFHVURJKSA-N 0 0 373.476 3.289 10 10 FGCERN CC(C)C[C@@H](N[C@@H](C)c1ccc(N(C)C)cc1)c1nc(-c2nc[nH]n2)no1 ZINC000179808093 495742309 /nfs/dbraw/zinc/74/23/09/495742309.db2.gz FGYDCLSPBZNEOK-XJKSGUPXSA-N 0 0 369.473 3.359 10 10 FGCERN Cc1cc(Br)cc(CN2CCO[C@H](c3nccs3)C2)c1O ZINC000180007601 495820254 /nfs/dbraw/zinc/82/02/54/495820254.db2.gz IJDVYIRFSRAADL-ZDUSSCGKSA-N 0 0 369.284 3.493 10 10 FGCERN Cn1cc([C@H]2CCCN2C(=O)NCc2ccc(N3CCCC3)cc2)cn1 ZINC000171462875 495885915 /nfs/dbraw/zinc/88/59/15/495885915.db2.gz OSXAIDAQELQVDX-LJQANCHMSA-N 0 0 353.470 3.067 10 10 FGCERN Cc1nc(C)n(C[C@@H]2CCC[N@H+](Cc3c([O-])ccc(Cl)c3F)C2)n1 ZINC000191341249 496731734 /nfs/dbraw/zinc/73/17/34/496731734.db2.gz CUFNPXAJNFCFRK-CYBMUJFWSA-N 0 0 352.841 3.305 10 10 FGCERN O=[N+]([O-])c1cc(Cl)cc(C[N@@H+]2C[C@@H](c3ccsc3)[C@H](CO)C2)c1[O-] ZINC000249977408 497259781 /nfs/dbraw/zinc/25/97/81/497259781.db2.gz LATXZMMVNXWECF-JSGCOSHPSA-N 0 0 368.842 3.223 10 10 FGCERN Cc1ccc(NC(=O)CN2C(=O)/C(=C/c3ccco3)SC2=S)cc1 ZINC000015035400 211114976 /nfs/dbraw/zinc/11/49/76/211114976.db2.gz BPYPKBGHGNEOBO-ZROIWOOFSA-N 0 0 358.444 3.428 10 10 FGCERN COc1ccc(/C=C2/SC(=S)N(C[C@H]3CCCO3)C2=O)c(OC)c1 ZINC000001450942 210354643 /nfs/dbraw/zinc/35/46/43/210354643.db2.gz VWJWCJULCKHAAZ-MGMWDDNKSA-N 0 0 365.476 3.084 10 10 FGCERN CC(=O)c1ccc(NN=C(C(N)=O)[C@H]2NC(C)(C)Cc3ccccc32)cc1 ZINC000100448396 222243920 /nfs/dbraw/zinc/24/39/20/222243920.db2.gz WQFHCZGUBRVAAW-LJIFUJIGSA-N 0 0 364.449 3.492 10 10 FGCERN Cc1ccc(C)n1-c1ccsc1C(=O)N1CCC[C@H](n2cncn2)C1 ZINC000109679130 494906124 /nfs/dbraw/zinc/90/61/24/494906124.db2.gz RSEIALMNKXOMSH-HNNXBMFYSA-N 0 0 355.467 3.224 10 10 FGCERN Cc1cnn([C@H]2CCCN(C(=O)NCc3ccc(N4CCCC4)cc3)C2)c1 ZINC000171901763 496084655 /nfs/dbraw/zinc/08/46/55/496084655.db2.gz AMOKPVLYXZKVNM-FQEVSTJZSA-N 0 0 367.497 3.338 10 10 FGCERN COc1cc(Br)cc(CN2CCO[C@@H]3CCCC[C@@H]32)c1O ZINC000091978762 700429713 /nfs/dbraw/zinc/42/97/13/700429713.db2.gz IUHJIADQVSAZIJ-UONOGXRCSA-N 0 0 356.260 3.307 10 10 FGCERN Cc1nc(C[C@H]2CCC[N@H+](Cc3cccc(Br)c3[O-])C2)no1 ZINC000092814070 700442060 /nfs/dbraw/zinc/44/20/60/700442060.db2.gz QLSUJHVWAJIMPO-GFCCVEGCSA-N 0 0 366.259 3.301 10 10 FGCERN CCN(Cc1c(C)nn(C)c1OC)Cc1cc(Br)ccc1O ZINC000093866963 700455520 /nfs/dbraw/zinc/45/55/20/700455520.db2.gz SOYMSLOVAZGYEV-UHFFFAOYSA-N 0 0 368.275 3.227 10 10 FGCERN O=c1cc(C(F)(F)F)nc(NCc2ccc(N3CCCCC3)cc2)[nH]1 ZINC000057342754 132376452 /nfs/dbraw/zinc/37/64/52/132376452.db2.gz HZUNYLMCISTOLQ-UHFFFAOYSA-N 0 0 352.360 3.391 10 10 FGCERN CCN(CC)c1ccc(CNC(=O)N2CC[C@H](c3cnn(C)c3)C2)cc1F ZINC000116431399 494784846 /nfs/dbraw/zinc/78/48/46/494784846.db2.gz PCISUMNIVSATAG-INIZCTEOSA-N 0 0 373.476 3.105 10 10 FGCERN CCN(CC)c1ccc(CNC(=O)N2CC[C@@H](c3cnn(C)c3)C2)cc1F ZINC000116431401 494784853 /nfs/dbraw/zinc/78/48/53/494784853.db2.gz PCISUMNIVSATAG-MRXNPFEDSA-N 0 0 373.476 3.105 10 10 FGCERN Cc1cc(C(=O)N2CCO[C@@H](c3nccs3)C2)c(C)n1-c1ccccn1 ZINC000110877530 495016939 /nfs/dbraw/zinc/01/69/39/495016939.db2.gz VSIAAPWKEHHRGN-MRXNPFEDSA-N 0 0 368.462 3.159 10 10 FGCERN O=C(NCc1ccc(N2CC=CC2)cc1)N1CCCC[C@@H]1c1cn[nH]c1 ZINC000183049167 495813838 /nfs/dbraw/zinc/81/38/38/495813838.db2.gz JEYOAYJCBQXRFK-LJQANCHMSA-N 0 0 351.454 3.223 10 10 FGCERN COc1cc(Br)cc(CN2CCO[C@@H]3CCCC[C@H]32)c1O ZINC000245537300 713606693 /nfs/dbraw/zinc/60/66/93/713606693.db2.gz IUHJIADQVSAZIJ-ZIAGYGMSSA-N 0 0 356.260 3.307 10 10 FGCERN NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2 ZINC000004132215 493866159 /nfs/dbraw/zinc/86/61/59/493866159.db2.gz VQNQQBXEORLNLV-MPGHIAIKSA-N 0 0 371.418 3.069 10 10 FGCERN Cc1csc([C@H]2CN(Cc3cc(Br)ccc3O)CCO2)n1 ZINC000092789699 494749969 /nfs/dbraw/zinc/74/99/69/494749969.db2.gz YSJRYKYOACGXMG-CQSZACIVSA-N 0 0 369.284 3.493 10 10 FGCERN CCOc1cccc(CN2CCCC[C@@H]2c2nnc3n2CCCC3)c1O ZINC000092812013 494757723 /nfs/dbraw/zinc/75/77/23/494757723.db2.gz GVUNPEPTRHTULI-MRXNPFEDSA-N 0 0 356.470 3.446 10 10 FGCERN CC(C)c1nc([C@H]2CCCN2Cc2ccc(N3CCOCC3)cc2)no1 ZINC000127804387 495000884 /nfs/dbraw/zinc/00/08/84/495000884.db2.gz ADHAKWBCNAMDIB-GOSISDBHSA-N 0 0 356.470 3.367 10 10 FGCERN CCO[C@H]1C[C@H]([NH2+]Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C12CCOCC2 ZINC000185669958 495671003 /nfs/dbraw/zinc/67/10/03/495671003.db2.gz QBLBNWUJQCCFMS-GJZGRUSLSA-N 0 0 370.833 3.018 10 10 FGCERN Cc1cnn([C@H]2CCCN(C(=O)NCCCSc3nccs3)C2)c1 ZINC000154673191 705044493 /nfs/dbraw/zinc/04/44/93/705044493.db2.gz BJUKCZRSGRLAJR-AWEZNQCLSA-N 0 0 365.528 3.177 10 10 FGCERN O=C(NCc1ccc(N2CCCC2)cc1)N1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000178565627 496501142 /nfs/dbraw/zinc/50/11/42/496501142.db2.gz CNQCMQDKDSQYFY-WIYYLYMNSA-N 0 0 357.498 3.123 10 10 FGCERN O=C1c2ccccc2C(=O)N1N1C(=O)/C(=C\c2ccccc2)SC1=S ZINC000083324591 700347056 /nfs/dbraw/zinc/34/70/56/700347056.db2.gz NUCJIXCVJJVOTF-GXDHUFHOSA-N 0 0 366.423 3.099 10 10 FGCERN N=C1/C(=C/c2ccc(O)cc2)C(=O)N=C2SC(Cc3cccs3)=NN21 ZINC000089269837 700385643 /nfs/dbraw/zinc/38/56/43/700385643.db2.gz UEDMANKOMATNKO-TUWMJTPHSA-N 0 0 368.443 3.316 10 10 FGCERN CC1=CC2=NC(=O)/C(=C/c3ccc(OC(=O)c4ccccc4)cc3)C(=N)N2O1 ZINC000041078400 210044625 /nfs/dbraw/zinc/04/46/25/210044625.db2.gz LBGUVIDJDVZALA-KDAGATOZSA-N 0 0 373.368 3.356 10 10 FGCERN O=C(CN1C(=O)/C(=C/c2ccncc2)SC1=S)OC1CCCCC1 ZINC000040888569 211763121 /nfs/dbraw/zinc/76/31/21/211763121.db2.gz FEZZSIDCUHFUDR-UVTDQMKNSA-N 0 0 362.476 3.159 10 10 FGCERN COc1ccc(N2CCOCC2)c2sc(NC(=O)c3ccccc3)nc21 ZINC000034337975 494065868 /nfs/dbraw/zinc/06/58/68/494065868.db2.gz KEJUVOFMRNLHJQ-UHFFFAOYSA-N 0 0 369.446 3.394 10 10 FGCERN Cn1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C(F)(F)C(F)(F)F)n1 ZINC000035678413 494080594 /nfs/dbraw/zinc/08/05/94/494080594.db2.gz GGVBMUBQKYEKSH-XFXZXTDPSA-N 0 0 370.281 3.404 10 10 FGCERN Cc1cc(C(=O)N[C@H]2CCCn3ncnc32)c(C)n1-c1ccc(F)cc1 ZINC000175717437 496514487 /nfs/dbraw/zinc/51/44/87/496514487.db2.gz AOCWEKWZOSBHQZ-KRWDZBQOSA-N 0 0 353.401 3.090 10 10 FGCERN COc1cccc2c1C(=O)c1c(O)c3ccc([C@@H](C)O)cc3c(O)c1C2=O ZINC000006037124 560204827 /nfs/dbraw/zinc/20/48/27/560204827.db2.gz GXNBQMKESQAVQC-SECBINFHSA-N 0 0 364.353 3.088 10 10 in-vitro FGCERN COC[C@H](C)[NH2+]Cc1cc(Br)cc(Br)c1[O-] ZINC000132562612 700829002 /nfs/dbraw/zinc/82/90/02/700829002.db2.gz RYOXMEPDPJAKHZ-ZETCQYMHSA-N 0 0 353.054 3.042 10 10 FGCERN O=C1N=C(N2CCN(c3ccccc3F)CC2)S/C1=C/c1ccncc1 ZINC000027530494 494870723 /nfs/dbraw/zinc/87/07/23/494870723.db2.gz MEIFIIWRZJYAMJ-GHRIWEEISA-N 0 0 368.437 3.013 10 10 FGCERN O=C(NCc1ccc(N2CCCC2)cc1)N1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000178565637 496501055 /nfs/dbraw/zinc/50/10/55/496501055.db2.gz CNQCMQDKDSQYFY-NQIIRXRSSA-N 0 0 357.498 3.123 10 10 FGCERN O=C(NC1(NC2CCCCC2)C(=O)c2ccccc2C1=O)c1ccccc1 ZINC000226297982 497081777 /nfs/dbraw/zinc/08/17/77/497081777.db2.gz QVQZSYNBMLTPRR-UHFFFAOYSA-N 0 0 362.429 3.114 10 10 FGCERN CCCC(=O)N[C@@H]1CCCN(Cc2cc(Cl)cc(C(C)=O)c2O)C1 ZINC000177098326 705605582 /nfs/dbraw/zinc/60/55/82/705605582.db2.gz JUGCRHFDIBQEGS-OAHLLOKOSA-N 0 0 352.862 3.129 10 10 FGCERN O=C(NCCCSc1nccs1)N1CCCC[C@@H]1c1cn[nH]c1 ZINC000183287906 705886756 /nfs/dbraw/zinc/88/67/56/705886756.db2.gz KRSZDIRMMPLOAS-CYBMUJFWSA-N 0 0 351.501 3.285 10 10 FGCERN CN1C(=O)/C(=C/c2ccc(C(=O)NCc3ccco3)cc2)SC1=S ZINC000008375351 219861216 /nfs/dbraw/zinc/86/12/16/219861216.db2.gz GUJKNEBJOPSSAL-ZROIWOOFSA-N 0 0 358.444 3.041 10 10 FGCERN Nc1ccc2nc(-c3ccc(O)c(O)c3)c(-c3ccc(O)c(O)c3)nc2c1 ZINC000139983776 495486159 /nfs/dbraw/zinc/48/61/59/495486159.db2.gz UJEGEVPBHHAEBT-UHFFFAOYSA-N 0 0 361.357 3.368 10 10 FGCERN COc1ccc(/C=C2\C(=N)N3C(SC(C)C)=NSC3=NC2=O)cc1 ZINC000096450436 700459316 /nfs/dbraw/zinc/45/93/16/700459316.db2.gz UHXLBMXKXOCVCB-NLFVLIHZSA-N 0 0 360.464 3.413 10 10 FGCERN C[C@H](C[NH2+]Cc1cccc(Br)c1[O-])N(C)C(=O)OC(C)(C)C ZINC000309953077 713797607 /nfs/dbraw/zinc/79/76/07/713797607.db2.gz PDYCWLPLNCLZFB-LLVKDONJSA-N 0 0 373.291 3.500 10 10 FGCERN Cc1ccc(O)c(NC(=O)CN2C(=O)/C(=C/c3ccco3)SC2=S)c1 ZINC000016922335 220196778 /nfs/dbraw/zinc/19/67/78/220196778.db2.gz NUYDSQZDKQXRQF-ZSOIEALJSA-N 0 0 374.443 3.134 10 10 FGCERN CC1=CC2=NC(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C(=N)N2O1 ZINC000041078284 494148184 /nfs/dbraw/zinc/14/81/84/494148184.db2.gz MTBKXPLIEMTVRC-IBEXDWOESA-N 0 0 364.317 3.305 10 10 FGCERN C[C@@H]([NH2+][C@H]1CCCn2ncnc21)c1cc(Br)cc(F)c1[O-] ZINC000185662968 495668379 /nfs/dbraw/zinc/66/83/79/495668379.db2.gz KSGWVRQVJUSLND-PELKAZGASA-N 0 0 355.211 3.071 10 10 FGCERN O=C(c1cccc(O)c1O)N1C[C@@H](O)C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000185884802 495764548 /nfs/dbraw/zinc/76/45/48/495764548.db2.gz HNNVCFNHTIDZNP-JSGCOSHPSA-N 0 0 367.323 3.065 10 10 FGCERN O=C(c1cccc(O)c1O)N1C[C@H](O)C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000185884847 495764914 /nfs/dbraw/zinc/76/49/14/495764914.db2.gz HNNVCFNHTIDZNP-OCCSQVGLSA-N 0 0 367.323 3.065 10 10 FGCERN CCN(CC)c1ccc(CNC(=O)N2CCC[C@@H]2c2cnn(C)c2)cc1 ZINC000171462908 495885780 /nfs/dbraw/zinc/88/57/80/495885780.db2.gz MFFJQDVLENZOIS-LJQANCHMSA-N 0 0 355.486 3.313 10 10 FGCERN CCCN(Cc1ccccc1O)C(=O)N[C@H]1CCc2nc(C(C)C)nn2C1 ZINC000161535063 496193954 /nfs/dbraw/zinc/19/39/54/496193954.db2.gz VOTVBUACBYNQFK-INIZCTEOSA-N 0 0 371.485 3.044 10 10 FGCERN CCN(CC)c1ccc(CNC(=O)N[C@@H](C)c2nnc3n2CCCC3)cc1 ZINC000178566119 496501301 /nfs/dbraw/zinc/50/13/01/496501301.db2.gz WEBALBNGUCNUMF-HNNXBMFYSA-N 0 0 370.501 3.021 10 10 FGCERN CCc1nc2n(n1)CCC[C@H]2N[C@@H](C)c1ccc(N2CCOCC2)c(F)c1 ZINC000167879364 496707248 /nfs/dbraw/zinc/70/72/48/496707248.db2.gz RXIOBVMQHYDWAM-WMLDXEAASA-N 0 0 373.476 3.002 10 10 FGCERN CCc1nc2n(n1)CCC[C@@H]2N[C@@H](C)c1ccc(N2CCOCC2)c(F)c1 ZINC000167879261 496707335 /nfs/dbraw/zinc/70/73/35/496707335.db2.gz RXIOBVMQHYDWAM-YOEHRIQHSA-N 0 0 373.476 3.002 10 10 FGCERN O=[N+]([O-])c1cc(Cl)cc(C[N@@H+]2CC[C@H](CNc3ccccn3)C2)c1[O-] ZINC000092812569 700441456 /nfs/dbraw/zinc/44/14/56/700441456.db2.gz AARIVUPTJAPRGN-GFCCVEGCSA-N 0 0 362.817 3.283 10 10 FGCERN CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N(C)Cc1ccccc1O ZINC000104853151 700497295 /nfs/dbraw/zinc/49/72/95/700497295.db2.gz ILOHWWHLLVWYEX-CZUORRHYSA-N 0 0 350.459 3.290 10 10 FGCERN [O-]c1c(Br)cccc1C[NH+]1CCC(Cn2cccn2)CC1 ZINC000122094348 700684261 /nfs/dbraw/zinc/68/42/61/700684261.db2.gz MRFZMLCJLUAOIB-UHFFFAOYSA-N 0 0 350.260 3.263 10 10 FGCERN Cc1cc(C(=O)CSC[C@H](O)CO)c(C)n1-c1ccc(F)c(Cl)c1 ZINC000177445587 705623010 /nfs/dbraw/zinc/62/30/10/705623010.db2.gz FCXDJQWROLYEEV-CYBMUJFWSA-N 0 0 371.861 3.156 10 10 FGCERN C[C@@H](NC(=O)NCc1ccc(N2CCOCC2)c(F)c1)c1cccs1 ZINC000194291462 713517075 /nfs/dbraw/zinc/51/70/75/713517075.db2.gz ABMFNOWOOGAIQA-CYBMUJFWSA-N 0 0 363.458 3.284 10 10 FGCERN Cc1cc(OCC(=O)Nc2cc(=O)n(-c3ccccc3)[nH]2)cc(C)c1Cl ZINC000021024493 220349140 /nfs/dbraw/zinc/34/91/40/220349140.db2.gz XCIKKNWXBXPAEX-UHFFFAOYSA-N 0 0 371.824 3.202 10 10 FGCERN CC(=O)c1cc(Cl)cc(CN2CCC(N(C)c3cccnn3)CC2)c1O ZINC000177127199 495937069 /nfs/dbraw/zinc/93/70/69/495937069.db2.gz MQOGHZWIUFOHDP-UHFFFAOYSA-N 0 0 374.872 3.139 10 10 FGCERN COC(=O)/C=C/c1ccc(N(C)[C@@H]2[C@H]3CCO[C@H]3C2(C)C)c([N+](=O)[O-])c1 ZINC000301346633 498067408 /nfs/dbraw/zinc/06/74/08/498067408.db2.gz JYTWBVOSWJEWST-UMQWXKIGSA-N 0 0 360.410 3.031 10 10 FGCERN Cc1cccc(/C=C2\SC(=S)N(NC(=O)c3cccc(O)c3)C2=O)c1 ZINC000016929579 220197344 /nfs/dbraw/zinc/19/73/44/220197344.db2.gz SMBSKPYLFJCTDI-DHDCSXOGSA-N 0 0 370.455 3.247 10 10 FGCERN CC(=O)c1ccc(NN=C(C(N)=O)[C@H]2NC(C)(C)Cc3ccccc32)cc1 ZINC000100448398 222244352 /nfs/dbraw/zinc/24/43/52/222244352.db2.gz WQFHCZGUBRVAAW-QWVLCHBDSA-N 0 0 364.449 3.492 10 10 FGCERN C/C=C\COC(=O)C1C(C)=NC(=O)N[C@H]1c1ccc(N(CC)CC)cc1 ZINC000033398756 494060043 /nfs/dbraw/zinc/06/00/43/494060043.db2.gz LMWOVQPGLVEABC-MTIYJEKLSA-N 0 0 357.454 3.280 10 10 FGCERN CC(C)c1nc([C@@H]2CCCN2C(=O)NCc2ccc(N(C)C)cc2)no1 ZINC000176328717 495602681 /nfs/dbraw/zinc/60/26/81/495602681.db2.gz ZQBVCQUCGFJDPN-INIZCTEOSA-N 0 0 357.458 3.306 10 10 FGCERN C[C@@H]([NH2+][C@@H]1CCCn2ncnc21)c1cc(Br)cc(F)c1[O-] ZINC000185662926 495668588 /nfs/dbraw/zinc/66/85/88/495668588.db2.gz KSGWVRQVJUSLND-PRHODGIISA-N 0 0 355.211 3.071 10 10 FGCERN CCc1nccn1[C@@H]1CCCN(C(=O)NCc2ccc(N(C)C)c(F)c2)C1 ZINC000152597478 496198968 /nfs/dbraw/zinc/19/89/68/496198968.db2.gz PMXHBJWNLICOBL-MRXNPFEDSA-N 0 0 373.476 3.197 10 10 FGCERN Cc1nccn1C[C@H]1CCC[N@@H+]1Cc1cccc(Br)c1[O-] ZINC000180128363 705729415 /nfs/dbraw/zinc/72/94/15/705729415.db2.gz QPBVAGYYQDDGOB-CQSZACIVSA-N 0 0 350.260 3.324 10 10 FGCERN Cc1ccc([C@@H](C)NC(=O)NCc2ccc(N3CCC(CO)CC3)cc2)o1 ZINC000079883652 494543577 /nfs/dbraw/zinc/54/35/77/494543577.db2.gz CXEAFOVEDAPTKX-MRXNPFEDSA-N 0 0 371.481 3.357 10 10 FGCERN COC(=O)c1ccc(N2C(=O)/C(=C\c3ccccn3)SC2=S)cc1 ZINC000005738251 219696986 /nfs/dbraw/zinc/69/69/86/219696986.db2.gz JDRBCBVEYPICQE-GXDHUFHOSA-N 0 0 356.428 3.274 10 10 FGCERN C[C@@H](NC(=O)C1=C2CCCN2c2ccccc2S1(=O)=O)c1ccccc1 ZINC000065239777 221185048 /nfs/dbraw/zinc/18/50/48/221185048.db2.gz VNBOZVLNIIASQF-CQSZACIVSA-N 0 0 368.458 3.163 10 10 FGCERN CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(N(C)C)c([N+](=O)[O-])c1 ZINC000096193264 222071264 /nfs/dbraw/zinc/07/12/64/222071264.db2.gz JYJFMCGLDFHCHB-WJDWOHSUSA-N 0 0 350.378 3.467 10 10 FGCERN CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCCCc1ccccc1 ZINC000100149212 222237196 /nfs/dbraw/zinc/23/71/96/222237196.db2.gz AVOYEGZLLBRITC-XMHGGMMESA-N 0 0 364.405 3.424 10 10 FGCERN O=C(N[C@@H]1CCCn2ncnc21)N(Cc1ccccc1O)C1CCCCC1 ZINC000176596424 495713976 /nfs/dbraw/zinc/71/39/76/495713976.db2.gz KFDHWGADHWWEQU-QGZVFWFLSA-N 0 0 369.469 3.363 10 10 FGCERN O=C(NCc1ccc(N2CC=CC2)cc1)N1CCCC[C@H]1c1cn[nH]c1 ZINC000183049183 495813475 /nfs/dbraw/zinc/81/34/75/495813475.db2.gz JEYOAYJCBQXRFK-IBGZPJMESA-N 0 0 351.454 3.223 10 10 FGCERN [O-]c1c(Br)cccc1C[NH+]1CCC(Nc2cccnn2)CC1 ZINC000120309407 700652554 /nfs/dbraw/zinc/65/25/54/700652554.db2.gz LVQBLMNVLOIFHY-UHFFFAOYSA-N 0 0 363.259 3.021 10 10 FGCERN Nc1ccc(C[N@@H+]2Cc3cc(C(F)(F)F)ccc3C[C@H]2C(=O)[O-])cc1 ZINC000008699758 494099216 /nfs/dbraw/zinc/09/92/16/494099216.db2.gz PFMVZAYJLPMTKQ-INIZCTEOSA-N 0 0 350.340 3.299 10 10 FGCERN Cc1nc(C[C@H]2CCC[N@H+](Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])C2)no1 ZINC000092813897 494761366 /nfs/dbraw/zinc/76/13/66/494761366.db2.gz LLABRLRURVDTOV-LLVKDONJSA-N 0 0 366.805 3.100 10 10 FGCERN Cc1ccc(C)n1-c1ccsc1C(=O)N1CCC[C@@H](n2cncn2)C1 ZINC000109679133 494905963 /nfs/dbraw/zinc/90/59/63/494905963.db2.gz RSEIALMNKXOMSH-OAHLLOKOSA-N 0 0 355.467 3.224 10 10 FGCERN C[C@@H](N[C@@H](C)c1ccc(N2CCOCC2)c(F)c1)c1nnc2n1CCCC2 ZINC000131145823 495498024 /nfs/dbraw/zinc/49/80/24/495498024.db2.gz OHOSITPBVBQTDZ-LSDHHAIUSA-N 0 0 373.476 3.002 10 10 FGCERN