smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)N1CCc2c(C#N)c([N-]C(=O)c3nc4ccccc4s3)sc2C1 ZINC000004086995 817502295 /nfs/dbraw/zinc/50/22/95/817502295.db2.gz APPWJMMAKJKMEN-UHFFFAOYSA-N -1 3 382.514 4.248 50 30 GIEAHM CC(=O)C1=C([O-])C(=O)N(c2ccc(C)cc2)[C@H]1c1ccc(Br)cc1 ZINC000004650270 204059066 /nfs/dbraw/zinc/05/90/66/204059066.db2.gz DNMIVGPRKRLQLY-KRWDZBQOSA-N -1 3 386.245 4.247 50 30 GIEAHM CC([O-])=C1C(=O)C(=O)N(c2ccc(C)cc2)[C@H]1c1ccc(Br)cc1 ZINC000004650270 204059070 /nfs/dbraw/zinc/05/90/70/204059070.db2.gz DNMIVGPRKRLQLY-KRWDZBQOSA-N -1 3 386.245 4.247 50 30 GIEAHM N#CC(=NNc1cc(Cl)c(Cl)cc1Cl)c1nc2ccccc2c(=O)[n-]1 ZINC000005729152 204149317 /nfs/dbraw/zinc/14/93/17/204149317.db2.gz OWYFZKRRFOCQNM-OYKKKHCWSA-N -1 3 392.633 4.223 50 30 GIEAHM O=C1[N-]/C(=N\N=C\c2ccccc2Cl)S[C@H]1Cc1ccc(Cl)cc1 ZINC000006222232 204171598 /nfs/dbraw/zinc/17/15/98/204171598.db2.gz YNRYLJCKWOYNAS-VYXQJKENSA-N -1 3 378.284 4.158 50 30 GIEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccccc1Cc1ccccc1 ZINC000007286581 204238857 /nfs/dbraw/zinc/23/88/57/204238857.db2.gz DSQDQIFOMYGQRA-UHFFFAOYSA-N -1 3 385.467 4.026 50 30 GIEAHM Cc1ccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)s1 ZINC000018200807 204618063 /nfs/dbraw/zinc/61/80/63/204618063.db2.gz QJNPVNBKCHTZSD-SFHVURJKSA-N -1 3 377.469 4.100 50 30 GIEAHM CCOc1cc(/C=C\C(=O)c2ccc(OCCOC)cc2)cc(Cl)c1[O-] ZINC000096130154 520637690 /nfs/dbraw/zinc/63/76/90/520637690.db2.gz IOWNPFKXVLPSJA-WTKPLQERSA-N -1 3 376.836 4.366 50 30 GIEAHM COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCCC[C@@H]3C)C2=O)cc1 ZINC000016810025 523422950 /nfs/dbraw/zinc/42/29/50/523422950.db2.gz JVALZDFTUNMDKF-MNAFEPAFSA-N -1 3 379.456 4.391 50 30 GIEAHM COc1ccc(C(=O)/C=C/c2cc(Br)c([O-])c(OC)c2)c(OC)c1 ZINC000006641299 523539371 /nfs/dbraw/zinc/53/93/71/523539371.db2.gz YNWDWFAPAWRTFT-QPJJXVBHSA-N -1 3 393.233 4.077 50 30 GIEAHM COc1ccc(C(=O)/C=C\c2cc(OC)c([O-])c(OC)c2)cc1Br ZINC000096766133 523544731 /nfs/dbraw/zinc/54/47/31/523544731.db2.gz KFOXTXYIMHSWHA-XQRVVYSFSA-N -1 3 393.233 4.077 50 30 GIEAHM CCc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102534127 524052120 /nfs/dbraw/zinc/05/21/20/524052120.db2.gz WFCBCPVWYICAIC-GHNGSUTGSA-N -1 3 394.452 4.233 50 30 GIEAHM COc1ccccc1/C=C1\Oc2c(ccc([O-])c2CN2CCC[C@@H](C)C2)C1=O ZINC000016810038 524321869 /nfs/dbraw/zinc/32/18/69/524321869.db2.gz UTLQYUVEBNXDPN-OFNOZLENSA-N -1 3 379.456 4.249 50 30 GIEAHM COc1cccc(/C=C2\Oc3c(ccc([O-])c3CN3CCC[C@H](C)C3)C2=O)c1 ZINC000016810037 525768988 /nfs/dbraw/zinc/76/89/88/525768988.db2.gz RRCYXZJIYIGMAU-RANIVTSPSA-N -1 3 379.456 4.249 50 30 GIEAHM Cc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)o1 ZINC000102742533 525983332 /nfs/dbraw/zinc/98/33/32/525983332.db2.gz PBXWRXPBEWNEAI-HVESIFNPSA-N -1 3 394.452 4.288 50 30 GIEAHM [O-]c1ccc2ccccc2c1/C=N/N1CCN(Cc2ccccc2Cl)CC1 ZINC000019771458 526354331 /nfs/dbraw/zinc/35/43/31/526354331.db2.gz AQTNIGVZOOKFSI-BUVRLJJBSA-N -1 3 379.891 4.351 50 30 GIEAHM O=C1C(=O)N(c2ccccn2)[C@H](c2ccccc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000100439979 526956599 /nfs/dbraw/zinc/95/65/99/526956599.db2.gz SKWNEIQYLIPJAF-LFVOPCPISA-N -1 3 390.826 4.361 50 30 GIEAHM O=c1[nH][n-]c2c1[C@H](c1cccc(OCc3ccccc3)c1)C1=C(CCCC1=O)N2 ZINC000012347118 570367940 /nfs/dbraw/zinc/36/79/40/570367940.db2.gz BUBSZHYMPAPDIS-LJQANCHMSA-N -1 3 387.439 4.259 50 30 GIEAHM O=c1[n-][nH]c2c1[C@H](c1cccc(OCc3ccccc3)c1)C1=C(CCCC1=O)N2 ZINC000012347118 570367941 /nfs/dbraw/zinc/36/79/41/570367941.db2.gz BUBSZHYMPAPDIS-LJQANCHMSA-N -1 3 387.439 4.259 50 30 GIEAHM O=c1[n-][nH]c2c1[C@@H](c1ccc(Cl)cc1)C1=C(C[C@H](c3ccco3)CC1=O)N2 ZINC000018197866 570809507 /nfs/dbraw/zinc/80/95/07/570809507.db2.gz NJJCDFOYILRGTH-ZBEGNZNMSA-N -1 3 381.819 4.320 50 30 GIEAHM N#Cc1ccsc1[N-]C(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1 ZINC000012746090 570988955 /nfs/dbraw/zinc/98/89/55/570988955.db2.gz QGXFRUKUUQMDIC-UHFFFAOYSA-N -1 3 395.444 4.320 50 30 GIEAHM [O-]c1ccc(Br)cc1/C=N/N=C/c1ccc(Br)cc1 ZINC000004703550 204066972 /nfs/dbraw/zinc/06/69/72/204066972.db2.gz MITOMULJQZIFIQ-YPOGWSRFSA-N -1 3 382.055 4.370 50 30 GIEAHM O=C1C(=O)N(c2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C1=C([O-])c1ccccc1 ZINC000005409240 204131017 /nfs/dbraw/zinc/13/10/17/204131017.db2.gz SYXCRUWJCDGGCY-NRFANRHFSA-N -1 3 399.402 4.198 50 30 GIEAHM O=C(C1=C([O-])C(=O)N(c2ccccc2)[C@H]1c1ccc2c(c1)OCO2)c1ccccc1 ZINC000005409240 204131020 /nfs/dbraw/zinc/13/10/20/204131020.db2.gz SYXCRUWJCDGGCY-NRFANRHFSA-N -1 3 399.402 4.198 50 30 GIEAHM COc1cc(OC)c(C=N[N-]c2nc3ccccc3o2)cc1Br ZINC000005660989 204144912 /nfs/dbraw/zinc/14/49/12/204144912.db2.gz XFFQRJZDFYUQHV-GIJQJNRQSA-N -1 3 376.210 4.054 50 30 GIEAHM O=C1C(=O)N(c2ccccn2)[C@H](c2ccccc2)C1=C([O-])C=Cc1ccccc1 ZINC000009009887 204297591 /nfs/dbraw/zinc/29/75/91/204297591.db2.gz RRRVBNJQXGWEIM-JXVRESAISA-N -1 3 382.419 4.264 50 30 GIEAHM O=c1[n-][nH]c2c1[C@H](c1cccc(Cl)c1)C1=C(C[C@H](c3ccco3)CC1=O)N2 ZINC000018200813 204618369 /nfs/dbraw/zinc/61/83/69/204618369.db2.gz BJIUIXCCFFKENF-MEDUHNTESA-N -1 3 381.819 4.320 50 30 GIEAHM Cc1ccc([N-]C(NC(=O)c2ccc(F)cc2)(C(F)(F)F)C(F)(F)F)nc1 ZINC000017241669 525266389 /nfs/dbraw/zinc/26/63/89/525266389.db2.gz FGFXYQVDYQQPNC-UHFFFAOYSA-N -1 3 395.278 4.192 50 30 GIEAHM O=C1CCCC2=Nc3nonc3[N-][C@H](c3ccc(OCc4ccccc4)cc3)C12 ZINC000020718156 526966929 /nfs/dbraw/zinc/96/69/29/526966929.db2.gz JOOHHYFZFYYVPD-HXUWFJFHSA-N -1 3 388.427 4.234 50 30 GIEAHM O=C1C[C@@H](c2ccc(F)cc2)CC2=Nc3nonc3[N-][C@H](c3ccccc3)C12 ZINC000040286817 527022453 /nfs/dbraw/zinc/02/24/53/527022453.db2.gz GNEXLBWRECTLQB-IFXJQAMLSA-N -1 3 376.391 4.188 50 30 GIEAHM CC(=O)C1=C([O-])C(=O)N(c2ccc(Br)cc2)[C@H]1c1cccc(F)c1 ZINC000000836134 570226142 /nfs/dbraw/zinc/22/61/42/570226142.db2.gz HYZRLDXTXDLEPO-INIZCTEOSA-N -1 3 390.208 4.077 50 30 GIEAHM CC([O-])=C1C(=O)C(=O)N(c2ccc(Br)cc2)[C@H]1c1cccc(F)c1 ZINC000000836134 570226144 /nfs/dbraw/zinc/22/61/44/570226144.db2.gz HYZRLDXTXDLEPO-INIZCTEOSA-N -1 3 390.208 4.077 50 30 GIEAHM O=C1CCCC2=C1C(c1ccc([O-])c(Br)c1)C1=C(CCCC1=O)O2 ZINC000001156618 570250286 /nfs/dbraw/zinc/25/02/86/570250286.db2.gz RELKBWXEMXCDKX-UHFFFAOYSA-N -1 3 389.245 4.283 50 30 GIEAHM CCCCN1C(=O)[N-]C(C(F)(F)F)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000002432516 570287028 /nfs/dbraw/zinc/28/70/28/570287028.db2.gz BQPXQWQMQNGQIB-UHFFFAOYSA-N -1 3 386.336 4.318 50 30 GIEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000014122872 570291758 /nfs/dbraw/zinc/29/17/58/570291758.db2.gz YDTIFKHTIWYUEF-UHFFFAOYSA-N -1 3 387.439 4.227 50 30 GIEAHM COc1cc(/C=C/C(=O)c2cc(C)ccc2OC)cc(Br)c1[O-] ZINC000007915519 570347660 /nfs/dbraw/zinc/34/76/60/570347660.db2.gz XFRRBRLGEYTAHG-AATRIKPKSA-N -1 3 377.234 4.376 50 30 GIEAHM CCN(CC)c1ccc([C@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000012347590 570365653 /nfs/dbraw/zinc/36/56/53/570365653.db2.gz FXDUFQLVMHYMAL-QGZVFWFLSA-N -1 3 380.492 4.162 50 30 GIEAHM C=CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(=O)[n-]n3C2CCCCC2)cc1 ZINC000005789345 570690314 /nfs/dbraw/zinc/69/03/14/570690314.db2.gz AUPBPGARDJFDNA-IBGZPJMESA-N -1 3 399.516 4.433 50 30 GIEAHM O=c1c2c3c(sc2ncn1/N=C/c1c([O-])ccc2ccccc21)CCCC3 ZINC000000972475 570740936 /nfs/dbraw/zinc/74/09/36/570740936.db2.gz KYJMLIDDTUTNBT-FOKLQQMPSA-N -1 3 375.453 4.078 50 30 GIEAHM Cc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccs2)n1 ZINC000005813261 570774437 /nfs/dbraw/zinc/77/44/37/570774437.db2.gz UGXOZDUQRMSDPV-SFHVURJKSA-N -1 3 376.437 4.234 50 30 GIEAHM Cc1cccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2cccs2)n1 ZINC000005813261 570774440 /nfs/dbraw/zinc/77/44/40/570774440.db2.gz UGXOZDUQRMSDPV-SFHVURJKSA-N -1 3 376.437 4.234 50 30 GIEAHM CCOc1cc(/C=C/C(=O)c2cccc(N3CCOCC3)c2)cc(Cl)c1[O-] ZINC000011334745 818073532 /nfs/dbraw/zinc/07/35/32/818073532.db2.gz WNEBKZCTVMHICL-VOTSOKGWSA-N -1 3 387.863 4.177 50 30 GIEAHM [O-]c1csc(NN=Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)n1 ZINC000004592195 204056140 /nfs/dbraw/zinc/05/61/40/204056140.db2.gz RLRMCEJTTYQEAH-DNTJNYDQSA-N -1 3 394.283 4.125 50 30 GIEAHM O=C1[N-]/C(=N\N=C\c2ccccc2Cl)S[C@@H]1Cc1cccc(Cl)c1 ZINC000006222235 204171347 /nfs/dbraw/zinc/17/13/47/204171347.db2.gz PHNSNVNCVAXHHV-IXJMWADBSA-N -1 3 378.284 4.158 50 30 GIEAHM N#Cc1cccc(NC(=O)CSc2nnc([N-]c3ccccc3F)s2)c1 ZINC000006473997 204180569 /nfs/dbraw/zinc/18/05/69/204180569.db2.gz LLSBUGYCISTWKB-UHFFFAOYSA-N -1 3 385.449 4.023 50 30 GIEAHM CC[C@H](C)c1ccc(S(=O)(=O)N/N=C(/C)c2cc(Cl)ccc2[O-])cc1 ZINC000017077890 522038152 /nfs/dbraw/zinc/03/81/52/522038152.db2.gz HSWPXAXWKUKCRX-HLBVEJKMSA-N -1 3 380.897 4.262 50 30 GIEAHM COc1ccccc1/C=C1\Oc2c(ccc([O-])c2CN2CCC(C)CC2)C1=O ZINC000016810046 524322530 /nfs/dbraw/zinc/32/25/30/524322530.db2.gz RIVJVOUWYYEMDA-BKUYFWCQSA-N -1 3 379.456 4.249 50 30 GIEAHM COc1cccc(/C=C2\Oc3c(ccc([O-])c3CN3CCC(C)CC3)C2=O)c1 ZINC000016810045 525768654 /nfs/dbraw/zinc/76/86/54/525768654.db2.gz ITFYZJMUEBSMOM-BKUYFWCQSA-N -1 3 379.456 4.249 50 30 GIEAHM O=C1C[C@H](c2ccc(Cl)cc2)CC2=Nc3nonc3[N-][C@H](c3ccccn3)C12 ZINC000020717453 527031883 /nfs/dbraw/zinc/03/18/83/527031883.db2.gz KWKVRDJQYOZDLC-KZULUSFZSA-N -1 3 393.834 4.098 50 30 GIEAHM CCOc1cc(/C=C2/Cc3c(cccc3[O-])C2=O)cc(Br)c1OC ZINC000048288750 570228589 /nfs/dbraw/zinc/22/85/89/570228589.db2.gz FRAQGPQZSGDTMX-GHXNOFRVSA-N -1 3 389.245 4.384 50 30 GIEAHM O=C1N/C(=N/N=C/c2ccc(Cl)cc2)S/C1=C\c1cc(Cl)ccc1[O-] ZINC000001032107 570236288 /nfs/dbraw/zinc/23/62/88/570236288.db2.gz YGNSMSOCDAVRLP-RWVGOLBQSA-N -1 3 392.267 4.293 50 30 GIEAHM CCCOc1ccc(C=NN=c2cc(C)[nH]c(NCc3ccccc3)n2)c([O-])c1 ZINC000004858087 570349531 /nfs/dbraw/zinc/34/95/31/570349531.db2.gz VETRKTSKFVDHFE-BUVRLJJBSA-N -1 3 391.475 4.338 50 30 GIEAHM COc1cccc([C@@H]2[N-]c3nonc3N=C3C[C@@H](c4cccs4)CC(=O)C32)c1 ZINC000012406473 570662368 /nfs/dbraw/zinc/66/23/68/570662368.db2.gz IBISBKYAIDVORC-XIKOKIGWSA-N -1 3 394.456 4.119 50 30 GIEAHM O=C1[N-]/C(=N/N=C/c2cccs2)S[C@@H]1Cc1cccc(Cl)c1Cl ZINC000013144298 570748950 /nfs/dbraw/zinc/74/89/50/570748950.db2.gz NUICNRUIBGARID-VGTRTNLYSA-N -1 3 384.313 4.219 50 30 GIEAHM CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(C)=O)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000001064912 570749885 /nfs/dbraw/zinc/74/98/85/570749885.db2.gz VSFONMYTVFFPRE-GOSISDBHSA-N -1 3 399.830 4.006 50 30 GIEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(C)[O-])[C@H]2c2ccc(Cl)cc2)cc1 ZINC000001064912 570749889 /nfs/dbraw/zinc/74/98/89/570749889.db2.gz VSFONMYTVFFPRE-GOSISDBHSA-N -1 3 399.830 4.006 50 30 GIEAHM O=c1[n-][nH]c2c1[C@H](c1cccc(Cl)c1)C1=C(C[C@@H](c3ccco3)CC1=O)N2 ZINC000018200809 570808896 /nfs/dbraw/zinc/80/88/96/570808896.db2.gz BJIUIXCCFFKENF-BDJLRTHQSA-N -1 3 381.819 4.320 50 30 GIEAHM Cc1ccc(/C=N/c2sc3c(c2C(=O)OC(C)(C)C)CCN(C)C3)c([O-])c1 ZINC000001808188 570817448 /nfs/dbraw/zinc/81/74/48/570817448.db2.gz CXZMPGFHOGKQRN-SSDVNMTOSA-N -1 3 386.517 4.456 50 30 GIEAHM N#CC(C(=O)Nc1ccccn1)=C([O-])c1cc2sc3ccccc3c2s1 ZINC000102104150 570841211 /nfs/dbraw/zinc/84/12/11/570841211.db2.gz CJMRDYZEFMRMCY-GFCCVEGCSA-N -1 3 377.450 4.472 50 30 GIEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccs2)cc1 ZINC000104226610 570897975 /nfs/dbraw/zinc/89/79/75/570897975.db2.gz MOQUWWQSQORJHX-DPEHCCBOSA-N -1 3 382.466 4.139 50 30 GIEAHM CCOC(=O)c1c2c(sc1NC(=O)c1ccc(Cl)cc1)C(=N[O-])CCC2 ZINC000252591347 571001061 /nfs/dbraw/zinc/00/10/61/571001061.db2.gz BADSTORRMJHCDD-UHFFFAOYSA-N -1 3 392.864 4.345 50 30 GIEAHM C=CCn1c(SCc2ccc(C(=O)OCC)cc2)nnc1-c1ccccc1[O-] ZINC000005060374 571043413 /nfs/dbraw/zinc/04/34/13/571043413.db2.gz BGDUEBPJLVPAGW-UHFFFAOYSA-N -1 3 395.484 4.306 50 30 GIEAHM O=C1[N-]/C(=N/N=C/c2ccc(Cl)cc2)S[C@H]1Cc1ccccc1Cl ZINC000006059720 204163374 /nfs/dbraw/zinc/16/33/74/204163374.db2.gz KDIAVEZHVTYOOR-VYXQJKENSA-N -1 3 378.284 4.158 50 30 GIEAHM N#Cc1c([N-]C(=S)NC(=O)c2ccc(F)cc2Cl)sc2c1CCCC2 ZINC000006505502 204181550 /nfs/dbraw/zinc/18/15/50/204181550.db2.gz RSRSMQAIURNRMJ-UHFFFAOYSA-N -1 3 393.896 4.418 50 30 GIEAHM COc1cccc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)c1 ZINC000006762290 204201399 /nfs/dbraw/zinc/20/13/99/204201399.db2.gz JLOPKUFMDMCQBT-LJQANCHMSA-N -1 3 387.439 4.151 50 30 GIEAHM COc1ccc(C(=O)/C=C\c2cc(Br)c([O-])c(OC)c2)cc1F ZINC000096861779 523545174 /nfs/dbraw/zinc/54/51/74/523545174.db2.gz QVPFQRCNWSBTMM-HYXAFXHYSA-N -1 3 381.197 4.207 50 30 GIEAHM COc1ccc2c(ccn2CCC(=O)Nc2n[n-]c(-c3ccccc3OC)n2)c1 ZINC000095475702 525616777 /nfs/dbraw/zinc/61/67/77/525616777.db2.gz DJWBHCKRVNAJEI-UHFFFAOYSA-N -1 3 391.431 4.122 50 30 GIEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(Cc3ccco3)[C@@H]2c2ccc(F)cc2)o1 ZINC000001121116 526026396 /nfs/dbraw/zinc/02/63/96/526026396.db2.gz PAPIPFQVMCREPT-GOSISDBHSA-N -1 3 381.359 4.099 50 30 GIEAHM O=C1C(=O)N(c2ccc(O)cc2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccccc1 ZINC000102482281 526957567 /nfs/dbraw/zinc/95/75/67/526957567.db2.gz JCEZZFXGOIMEDA-NHFXJNLRSA-N -1 3 389.382 4.158 50 30 GIEAHM CC[C@@H](C)C(=O)Nc1cccc(CNC(=O)c2cc3cnn(C)c3c([O-])c2)c1 ZINC000328592837 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50 30 GIEAHM CCOc1ccc(C(=O)CCC(=O)Nc2n[n-]c(-c3ccccc3OC)n2)cc1 ZINC000052778679 570817388 /nfs/dbraw/zinc/81/73/88/570817388.db2.gz ARDBQVCFPGQIOY-UHFFFAOYSA-N -1 3 394.431 4.130 50 30 GIEAHM N#Cc1c([N-]C(=S)NC(=O)c2cccc(Cl)c2)sc2c1CCCC2 ZINC000001260236 570950687 /nfs/dbraw/zinc/95/06/87/570950687.db2.gz UHQXLCPUNFUXRM-UHFFFAOYSA-N -1 3 375.906 4.279 50 30 GIEAHM CC[C@@H](C)N=C(C)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000108439497 570989043 /nfs/dbraw/zinc/98/90/43/570989043.db2.gz GISAQIXBQRRWCH-DKUHFHLGSA-N -1 3 382.411 4.402 50 30 GIEAHM COc1cc(Br)cc(C=NN=c2[nH]c3ccccc3s2)c1[O-] ZINC000252598014 571004212 /nfs/dbraw/zinc/00/42/12/571004212.db2.gz CXGFQDFTTTWLCO-UHFFFAOYSA-N -1 3 378.251 4.219 50 30 GIEAHM C=C(C)COc1ccc(-c2n[nH]cc2Oc2ccc(C(=O)OC)cc2)c([O-])c1 ZINC000005164836 817555750 /nfs/dbraw/zinc/55/57/50/817555750.db2.gz LUWQUMIDVWHMKF-UHFFFAOYSA-N -1 3 380.400 4.316 50 30 GIEAHM CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccc([O-])cc2)C1=O ZINC000006387163 204176945 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COc1ccc([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000018196479 570808329 /nfs/dbraw/zinc/80/83/29/570808329.db2.gz SNHNUUQBMVGOIU-SJCJKPOMSA-N -1 3 393.468 4.144 50 30 GIEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(Cl)cc1 ZINC000102045713 570839623 /nfs/dbraw/zinc/83/96/23/570839623.db2.gz WSGNOKFXYZAWOH-SFHVURJKSA-N -1 3 391.858 4.384 50 30 GIEAHM COc1ccc(-c2cc(C(=O)[N-]c3sc4c(c3C#N)CCC4)no2)cc1OC ZINC000002465570 570931963 /nfs/dbraw/zinc/93/19/63/570931963.db2.gz CFIOCQHZKABRBX-UHFFFAOYSA-N -1 3 395.440 4.033 50 30 GIEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(F)cc2)cc1 ZINC000016971332 570936280 /nfs/dbraw/zinc/93/62/80/570936280.db2.gz ANXLLNKPSOBJTQ-FQEVSTJZSA-N -1 3 388.398 4.312 50 30 GIEAHM CCOc1ccc(Br)c(C=Nc2ccc3oc(=O)ccc3c2)c1[O-] ZINC000252589680 570997573 /nfs/dbraw/zinc/99/75/73/570997573.db2.gz AMNQPJQVCLJXQL-UHFFFAOYSA-N -1 3 388.217 4.410 50 30 GIEAHM O=C1N/C(=N/c2ccccc2)S/C1=C/c1cc(Br)ccc1[O-] ZINC000005007469 204102421 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376.456 4.342 50 30 GIEAHM CCOc1ccccc1/C=C1\Oc2c(ccc([O-])c2CN2CCCCC2)C1=O ZINC000022625636 521447691 /nfs/dbraw/zinc/44/76/91/521447691.db2.gz ZZERDUKIXWTYOP-STZFKDTASA-N -1 3 379.456 4.393 50 30 GIEAHM COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCC[C@H](C)C3)C2=O)cc1 ZINC000016740614 523420798 /nfs/dbraw/zinc/42/07/98/523420798.db2.gz HHCMNMSLZNWTCC-RANIVTSPSA-N -1 3 379.456 4.249 50 30 GIEAHM COc1ccc(C(=O)Oc2ccc(/C=N/c3ccccc3[O-])cc2[N+](=O)[O-])cc1 ZINC000003089432 523774250 /nfs/dbraw/zinc/77/42/50/523774250.db2.gz NBDIOUJZDUEFRL-LPYMAVHISA-N -1 3 392.367 4.279 50 30 GIEAHM O=C1CCCC2=Nc3nonc3[N-][C@@H](c3ccc(OCc4ccccc4)cc3)C12 ZINC000020718160 526968057 /nfs/dbraw/zinc/96/80/57/526968057.db2.gz JOOHHYFZFYYVPD-FQEVSTJZSA-N -1 3 388.427 4.234 50 30 GIEAHM O=C1[N-]/C(=N\N=C\[C@@H]2CC=CCC2)S[C@H]1Cc1ccc(SC(F)F)cc1 ZINC000005157012 527041941 /nfs/dbraw/zinc/04/19/41/527041941.db2.gz DCLVSAKJMCKMTK-YRVDIDOUSA-N -1 3 395.500 4.474 50 30 GIEAHM 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385.419 4.478 50 30 GIEAHM CCCCN(C)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cccc(OC)c1OC)O2 ZINC000020610485 520416090 /nfs/dbraw/zinc/41/60/90/520416090.db2.gz AJTMBZLVYDYVLN-MOSHPQCFSA-N -1 3 397.471 4.258 50 30 GIEAHM CC[C@@H](C)N=C(C)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000095108938 521900472 /nfs/dbraw/zinc/90/04/72/521900472.db2.gz GISAQIXBQRRWCH-OTCZBXRXSA-N -1 3 382.411 4.402 50 30 GIEAHM COc1ccccc1/C=C/C=C1\Oc2c(ccc([O-])c2CN2CCCC2)C1=O ZINC000020649841 524317755 /nfs/dbraw/zinc/31/77/55/524317755.db2.gz WHEMBMPIXMTFNQ-XNRSFFRDSA-N -1 3 377.440 4.169 50 30 GIEAHM Cc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cccc(C)n2)cc1 ZINC000102491049 525788301 /nfs/dbraw/zinc/78/83/01/525788301.db2.gz OGAAYIRCBDPCBN-LFVOPCPISA-N -1 3 390.464 4.386 50 30 GIEAHM O=C(c1cccs1)C1=C([O-])C(=O)N(Cc2ccco2)[C@@H]1c1ccccc1F ZINC000001128357 526833325 /nfs/dbraw/zinc/83/33/25/526833325.db2.gz YGCQVXSDMKNTDS-QGZVFWFLSA-N -1 3 383.400 4.259 50 30 GIEAHM O=C1[N-]/C(=N\N=C\c2ccc(Cl)cc2)S[C@@H]1Cc1ccccc1Cl 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391.858 4.384 50 30 GIEAHM Cc1ccc([N-]C(NC(=O)c2cccc(F)c2)(C(F)(F)F)C(F)(F)F)nc1 ZINC000015276578 570886571 /nfs/dbraw/zinc/88/65/71/570886571.db2.gz VQEOWJKODVYQEU-UHFFFAOYSA-N -1 3 395.278 4.192 50 30 GIEAHM CCOc1cc(/C=C2\Cc3c(cccc3[O-])C2=O)cc(Br)c1OC ZINC000011336061 570974994 /nfs/dbraw/zinc/97/49/94/570974994.db2.gz FRAQGPQZSGDTMX-KPKJPENVSA-N -1 3 389.245 4.384 50 30 GIEAHM CCOc1cc(/C=C/C(=O)c2cccc(N3CCCC3=O)c2)cc(Cl)c1[O-] ZINC000012918067 818194016 /nfs/dbraw/zinc/19/40/16/818194016.db2.gz IISVZXBODUEPJF-CMDGGOBGSA-N -1 3 385.847 4.467 50 30 GIEAHM C=CCOc1ccc([C@H]2SCC(=O)Nc3c2c(=O)[n-]n3[C@@H](C)CCC)cc1 ZINC000006075927 206229166 /nfs/dbraw/zinc/22/91/66/206229166.db2.gz DYOKCUFIRHAXFQ-SCLBCKFNSA-N -1 3 387.505 4.289 50 30 GIEAHM CCOc1ccc(Br)c(/C=N/c2ccc3oc(=O)ccc3c2)c1[O-] ZINC000002067908 206397424 /nfs/dbraw/zinc/39/74/24/206397424.db2.gz AMNQPJQVCLJXQL-KEBDBYFISA-N -1 3 388.217 4.410 50 30 GIEAHM O=C1[N-]/C(=N/N=C/c2ccccc2)S[C@@H]1Cc1cc(Cl)ccc1Cl ZINC000005734668 206627072 /nfs/dbraw/zinc/62/70/72/206627072.db2.gz AXPCKPFDZISXTK-IXJMWADBSA-N -1 3 378.284 4.158 50 30 GIEAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH][n-]c(=O)c1[C@@H]2c1ccccc1C(F)(F)F ZINC000018195838 207095370 /nfs/dbraw/zinc/09/53/70/207095370.db2.gz TXHJHVAEDJFVTF-CYBMUJFWSA-N -1 3 377.366 4.335 50 30 GIEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cccc(/C=C\c2ccccn2)c1 ZINC000096875815 208325381 /nfs/dbraw/zinc/32/53/81/208325381.db2.gz XMXWQQKZWFXZPK-KTKRTIGZSA-N -1 3 398.466 4.000 50 30 GIEAHM C=C(C)CN1CCN([C@H](C(=O)[O-])c2c3ccccc3[nH]c2-c2ccccc2)CC1 ZINC000020737106 518603091 /nfs/dbraw/zinc/60/30/91/518603091.db2.gz CJICBYGGLMTGMP-QHCPKHFHSA-N -1 3 389.499 4.154 50 30 GIEAHM C=CCN(CCSc1ccccc1)C(=O)c1c[n-]c2ccc(C)cc2c1=O ZINC000055074140 518775230 /nfs/dbraw/zinc/77/52/30/518775230.db2.gz IOVWWWMDDCLOLB-UHFFFAOYSA-N -1 3 378.497 4.257 50 30 GIEAHM C=CCn1c(SCc2cc(=O)oc3cc([O-])c(CC)cc23)nnc1C1CC1 ZINC000036818969 519237021 /nfs/dbraw/zinc/23/70/21/519237021.db2.gz OENWMXDIBBRVSQ-UHFFFAOYSA-N -1 3 383.473 4.008 50 30 GIEAHM CCOC(=O)C1=C(Nc2ccccc2C)SC(=Cc2ccc([O-])cc2)C1=O ZINC000036258161 520538806 /nfs/dbraw/zinc/53/88/06/520538806.db2.gz ZBMDWABFTAXSJI-SFQUDFHCSA-N -1 3 381.453 4.244 50 30 GIEAHM CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1[O-] ZINC000019973805 520689757 /nfs/dbraw/zinc/68/97/57/520689757.db2.gz PFGBOMKSATVFOM-UHFFFAOYSA-N -1 3 387.863 4.145 50 30 GIEAHM COc1ccc(C(C)=NNc2nnc(SCc3ccccc3C)[n-]2)c(OC)c1 ZINC000020418659 523365184 /nfs/dbraw/zinc/36/51/84/523365184.db2.gz RBSURLZSSFLJLD-HYARGMPZSA-N -1 3 397.504 4.259 50 30 GIEAHM COc1ccc(C(C)=[NH+][N-]c2nnc(SCc3ccccc3C)[n-]2)c(OC)c1 ZINC000020418659 523365207 /nfs/dbraw/zinc/36/52/07/523365207.db2.gz RBSURLZSSFLJLD-HYARGMPZSA-N -1 3 397.504 4.259 50 30 GIEAHM Cc1cccc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccccc2)n1 ZINC000102486733 524532248 /nfs/dbraw/zinc/53/22/48/524532248.db2.gz AHLODUKJSKXMHH-GHNGSUTGSA-N -1 3 376.437 4.078 50 30 GIEAHM COc1ccccc1[C@@H]1[N-]c2nonc2N=C2C[C@@H](c3cccs3)CC(=O)C21 ZINC000012391564 524761140 /nfs/dbraw/zinc/76/11/40/524761140.db2.gz MSIMCMOGZNEWQP-ZMZPIMSZSA-N -1 3 394.456 4.119 50 30 GIEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)cc1 ZINC000013548841 526824787 /nfs/dbraw/zinc/82/47/87/526824787.db2.gz RQEMWNMZBGZYLN-SFHVURJKSA-N -1 3 394.814 4.107 50 30 GIEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccs2)sc1C ZINC000102799865 526961509 /nfs/dbraw/zinc/96/15/09/526961509.db2.gz KFZWSPWPPPRAHK-UYTDBDHRSA-N -1 3 396.493 4.448 50 30 GIEAHM O=C1C[C@@H](c2ccc(F)cc2)CC2=Nc3nonc3[N-][C@@H](c3ccccc3)C12 ZINC000040286818 527022611 /nfs/dbraw/zinc/02/26/11/527022611.db2.gz GNEXLBWRECTLQB-LIRRHRJNSA-N -1 3 376.391 4.188 50 30 GIEAHM O=C1[N-]/C(=N/N=C\c2cccs2)S[C@H]1Cc1ccc(Cl)cc1Cl ZINC000016764499 527040200 /nfs/dbraw/zinc/04/02/00/527040200.db2.gz HEGIRXVLVLQKLJ-WUQDTEKSSA-N -1 3 384.313 4.219 50 30 GIEAHM [O-]c1nc(NN=Cc2cccs2)sc1Cc1ccc(Cl)c(Cl)c1 ZINC000018209424 527045004 /nfs/dbraw/zinc/04/50/04/527045004.db2.gz 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COc1ccccc1Nc1ccc([N-]S(=O)(=O)c2cccc(C#N)c2)cc1 ZINC000005884366 570800996 /nfs/dbraw/zinc/80/09/96/570800996.db2.gz JQRVEAJSDZUECC-UHFFFAOYSA-N -1 3 379.441 4.111 50 30 GIEAHM O=C1[N-]/C(=N/N=C\c2ccc(-c3ccccc3)o2)S[C@@H]1Cc1ccccc1 ZINC000016662205 570930248 /nfs/dbraw/zinc/93/02/48/570930248.db2.gz JPKLBERGUZDEHT-HBEGMLAUSA-N -1 3 375.453 4.111 50 30 GIEAHM CCc1c(C)sc([N-]C(=O)c2cc(-c3cc(OC)ccc3OC)on2)c1C#N ZINC000004101748 817503341 /nfs/dbraw/zinc/50/33/41/817503341.db2.gz DLBCPQCKNKEZMV-UHFFFAOYSA-N -1 3 397.456 4.415 50 30 GIEAHM O=C1[N-]/C(=N\N=C\c2ccccc2F)S[C@@H]1Cc1cccc(C(F)(F)F)c1 ZINC000018209012 207095728 /nfs/dbraw/zinc/09/57/28/207095728.db2.gz OOOKRUWVXUFODH-GQLBNTDBSA-N -1 3 395.381 4.009 50 30 GIEAHM CCCCCCCNC(=O)C(=C([O-])c1ccc(Cl)cc1)n1ccccc1=O ZINC000098045174 520054463 /nfs/dbraw/zinc/05/44/63/520054463.db2.gz RZCPAQIKRUJDPX-LJQANCHMSA-N -1 3 388.895 4.012 50 30 GIEAHM CCOc1cc(CN=NC(=S)Nc2ccccc2)cc(Br)c1[O-] ZINC000055406204 520645941 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393.439 4.112 50 30 GIEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(Cc2ccco2)[C@@H]1c1cccc(Cl)c1 ZINC000001117624 526823769 /nfs/dbraw/zinc/82/37/69/526823769.db2.gz JHESHQGJKDGYKA-QGZVFWFLSA-N -1 3 383.787 4.305 50 30 GIEAHM O=C1C(=O)N(c2ccccn2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1 ZINC000102931960 526956383 /nfs/dbraw/zinc/95/63/83/526956383.db2.gz HAMLLXBMNDCGAF-WOOAAIBNSA-N -1 3 390.826 4.361 50 30 GIEAHM O=C1C(=O)N(c2ccc(O)cc2)[C@H](c2cccc(F)c2)C1=C([O-])c1ccccc1 ZINC000102503920 526957036 /nfs/dbraw/zinc/95/70/36/526957036.db2.gz DDTANCIXFMLXGD-YDJIHCHBSA-N -1 3 389.382 4.158 50 30 GIEAHM [O-]c1csc(NN=Cc2cccc(OCc3ccc(Cl)c(Cl)c3)c2)n1 ZINC000004679821 527016898 /nfs/dbraw/zinc/01/68/98/527016898.db2.gz PINLMEGNOXZHJC-DNTJNYDQSA-N -1 3 394.283 4.125 50 30 GIEAHM O=C1C[C@H](c2ccc(Cl)cc2)CC2=Nc3nonc3[N-][C@@H](c3ccccn3)C12 ZINC000020717460 527031460 /nfs/dbraw/zinc/03/14/60/527031460.db2.gz KWKVRDJQYOZDLC-XIKOKIGWSA-N -1 3 393.834 4.098 50 30 GIEAHM CC(=O)C1=C([O-])C(=O)N(c2nc3ccccc3s2)[C@H]1c1ccc(Cl)cc1 ZINC000008564761 570534480 /nfs/dbraw/zinc/53/44/80/570534480.db2.gz YOTXNOWTUOGBOU-INIZCTEOSA-N -1 3 384.844 4.439 50 30 GIEAHM CC([O-])=C1C(=O)C(=O)N(c2nc3ccccc3s2)[C@H]1c1ccc(Cl)cc1 ZINC000008564761 570534485 /nfs/dbraw/zinc/53/44/85/570534485.db2.gz YOTXNOWTUOGBOU-INIZCTEOSA-N -1 3 384.844 4.439 50 30 GIEAHM COc1cccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)c1 ZINC000006762272 570575963 /nfs/dbraw/zinc/57/59/63/570575963.db2.gz JLOPKUFMDMCQBT-IBGZPJMESA-N -1 3 387.439 4.151 50 30 GIEAHM CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccc([O-])cc2)C1=O ZINC000004663395 570812023 /nfs/dbraw/zinc/81/20/23/570812023.db2.gz OBYXJJCYKIFROD-ATVHPVEESA-N -1 3 381.453 4.244 50 30 GIEAHM CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(C)=O)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000101152707 570814454 /nfs/dbraw/zinc/81/44/54/570814454.db2.gz PVPLRUMKDASFJZ-XUDLPTGHSA-N -1 3 399.830 4.006 50 30 GIEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(C)[O-])[C@H]2c2ccc(Cl)cc2)cc1 ZINC000101152707 570814458 /nfs/dbraw/zinc/81/44/58/570814458.db2.gz PVPLRUMKDASFJZ-XUDLPTGHSA-N -1 3 399.830 4.006 50 30 GIEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1ccc(Cl)cc1 ZINC000102045722 570839617 /nfs/dbraw/zinc/83/96/17/570839617.db2.gz WSGNOKFXYZAWOH-GOSISDBHSA-N -1 3 391.858 4.384 50 30 GIEAHM N#Cc1c([N-]C(=S)NC(=O)c2ccc(Cl)cc2)sc2c1CCCC2 ZINC000004699641 570843749 /nfs/dbraw/zinc/84/37/49/570843749.db2.gz CGMLKPUWNMWNEB-UHFFFAOYSA-N -1 3 375.906 4.279 50 30 GIEAHM Cc1cc(Br)cc(C=Nc2ccc(N3CCOCC3)cc2)c1[O-] ZINC000252611735 571015149 /nfs/dbraw/zinc/01/51/49/571015149.db2.gz IMMAZFNKAKCEFY-UHFFFAOYSA-N -1 3 375.266 4.050 50 30 GIEAHM CC(=O)C1=C([O-])C(=O)N(c2ccc(Br)cc2)[C@@H]1c1cccc(F)c1 ZINC000000836139 206326189 /nfs/dbraw/zinc/32/61/89/206326189.db2.gz HYZRLDXTXDLEPO-MRXNPFEDSA-N -1 3 390.208 4.077 50 30 GIEAHM CC([O-])=C1C(=O)C(=O)N(c2ccc(Br)cc2)[C@@H]1c1cccc(F)c1 ZINC000000836139 206326192 /nfs/dbraw/zinc/32/61/92/206326192.db2.gz HYZRLDXTXDLEPO-MRXNPFEDSA-N -1 3 390.208 4.077 50 30 GIEAHM C=CCN(Cc1cccc(-c2nc(C(F)F)cc(=O)[n-]2)c1)Cc1ccccn1 ZINC000023191989 518784121 /nfs/dbraw/zinc/78/41/21/518784121.db2.gz JWKLQHOARKHKDP-UHFFFAOYSA-N -1 3 382.414 4.370 50 30 GIEAHM CCOC(=O)C1=C(Nc2cccc(C)c2)SC(=Cc2ccccc2[O-])C1=O ZINC000036258263 520536509 /nfs/dbraw/zinc/53/65/09/520536509.db2.gz OOJVUCUNSVFKSD-SFQUDFHCSA-N -1 3 381.453 4.244 50 30 GIEAHM COC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2ccccc2[O-])C1=O ZINC000036257281 522894815 /nfs/dbraw/zinc/89/48/15/522894815.db2.gz QNZORKPEKGFMPL-OQLLNIDSSA-N -1 3 387.844 4.199 50 30 GIEAHM Cc1cc(C)nc(N=C([N-]C(=O)Nc2ccc(F)cc2)Nc2ccccc2)n1 ZINC000017027846 524576491 /nfs/dbraw/zinc/57/64/91/524576491.db2.gz MYSZUMWUMZYTTN-UHFFFAOYSA-N -1 3 378.411 4.345 50 30 GIEAHM COc1ccccc1[C@@H]1[N-]c2nonc2N=C2C[C@H](c3cccs3)CC(=O)C21 ZINC000012391562 524762600 /nfs/dbraw/zinc/76/26/00/524762600.db2.gz MSIMCMOGZNEWQP-VOJFVSQTSA-N -1 3 394.456 4.119 50 30 GIEAHM O=C1C(=O)N(c2ccccn2)[C@@H](c2ccccc2Cl)C1=C([O-])c1ccccc1 ZINC000102857046 526957126 /nfs/dbraw/zinc/95/71/26/526957126.db2.gz OSEJIHKSNQBYPV-WOOAAIBNSA-N -1 3 390.826 4.361 50 30 GIEAHM O=C1CS/C(=N\N=C/c2ccccc2OCc2ccc(Cl)cc2Cl)[N-]1 ZINC000004558111 527015501 /nfs/dbraw/zinc/01/55/01/527015501.db2.gz FHPOJRJDUCEYPJ-ZBKNUEDVSA-N -1 3 394.283 4.125 50 30 GIEAHM O=C(Nc1nnc(SCc2cccnc2)[n-]1)c1ccc(Cl)cc1Cl ZINC000018199384 527585732 /nfs/dbraw/zinc/58/57/32/527585732.db2.gz BPPGZWILJFGVPP-UHFFFAOYSA-N -1 3 380.260 4.435 50 30 GIEAHM O=C(Nc1nc(SCc2cccnc2)n[n-]1)c1ccc(Cl)cc1Cl ZINC000018199384 527585738 /nfs/dbraw/zinc/58/57/38/527585738.db2.gz BPPGZWILJFGVPP-UHFFFAOYSA-N -1 3 380.260 4.435 50 30 GIEAHM O=C(Nc1n[n-]c(SCc2cccnc2)n1)c1ccc(Cl)cc1Cl ZINC000018199384 527585741 /nfs/dbraw/zinc/58/57/41/527585741.db2.gz BPPGZWILJFGVPP-UHFFFAOYSA-N -1 3 380.260 4.435 50 30 GIEAHM CC1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)O3)CC1 ZINC000020533534 570265859 /nfs/dbraw/zinc/26/58/59/570265859.db2.gz WDZQVHNDOWNKHZ-NDENLUEZSA-N -1 3 394.427 4.149 50 30 GIEAHM O=c1[nH][n-]c2c1[C@@H](c1cccc(OCc3ccccc3)c1)C1=C(CCCC1=O)N2 ZINC000012347130 570367890 /nfs/dbraw/zinc/36/78/90/570367890.db2.gz BUBSZHYMPAPDIS-IBGZPJMESA-N -1 3 387.439 4.259 50 30 GIEAHM O=c1[n-][nH]c2c1[C@@H](c1cccc(OCc3ccccc3)c1)C1=C(CCCC1=O)N2 ZINC000012347130 570367893 /nfs/dbraw/zinc/36/78/93/570367893.db2.gz BUBSZHYMPAPDIS-IBGZPJMESA-N -1 3 387.439 4.259 50 30 GIEAHM CCCOC(=O)CSc1nc2c(c(-c3ccc([O-])cc3)c1C#N)CCCC2 ZINC000002027075 570480870 /nfs/dbraw/zinc/48/08/70/570480870.db2.gz DKPQUOQFDWWEEJ-UHFFFAOYSA-N -1 3 382.485 4.250 50 30 GIEAHM COc1cc(C=C2SC(=Nc3cccc([O-])c3)NC2=O)cc(OC)c1OC ZINC000006641365 570515415 /nfs/dbraw/zinc/51/54/15/570515415.db2.gz FUHKYECGYRQAKW-SXGWCWSVSA-N -1 3 386.429 4.150 50 30 GIEAHM O=S(=O)(c1ccc(N=Cc2c([O-])ccc3ccccc32)cc1)N1CCCCC1 ZINC000252462258 570960428 /nfs/dbraw/zinc/96/04/28/570960428.db2.gz RBFCISNFMKBGJM-UHFFFAOYSA-N -1 3 394.496 4.471 50 30 GIEAHM CN(C)c1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccc2)cc1 ZINC000109385325 571007954 /nfs/dbraw/zinc/00/79/54/571007954.db2.gz PRVWZLMJGSIEJW-HOGKFDNTSA-N -1 3 398.462 4.379 50 30 GIEAHM CN(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccccc2)cc1 ZINC000109385325 571007959 /nfs/dbraw/zinc/00/79/59/571007959.db2.gz PRVWZLMJGSIEJW-HOGKFDNTSA-N -1 3 398.462 4.379 50 30 GIEAHM O=C1C[C@@H](c2ccc(F)cc2)CC2=Nc3nonc3[N-][C@@H](c3cccs3)C12 ZINC000040283748 230930701 /nfs/dbraw/zinc/93/07/01/230930701.db2.gz BUGIKRMWCVTBOD-GTNSWQLSSA-N -1 3 382.420 4.250 50 30 GIEAHM C=CCn1c(SCC(=O)c2cc(C)n(CC)c2C)nnc1-c1ccccc1[O-] ZINC000010231470 206245830 /nfs/dbraw/zinc/24/58/30/206245830.db2.gz GKGIAZTUKPIIEJ-UHFFFAOYSA-N -1 3 396.516 4.250 50 30 GIEAHM Cc1cc(C)c(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccnc2)c(C)c1 ZINC000000852294 206327493 /nfs/dbraw/zinc/32/74/93/206327493.db2.gz SCRJCXYVJRXDPF-OAQYLSRUSA-N -1 3 399.450 4.185 50 30 GIEAHM Cc1cc(C)c(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@@H]2c2cccnc2)c(C)c1 ZINC000000852294 206327497 /nfs/dbraw/zinc/32/74/97/206327497.db2.gz SCRJCXYVJRXDPF-OAQYLSRUSA-N -1 3 399.450 4.185 50 30 GIEAHM CC(=O)C1=C([O-])C(=O)N(c2ccc(F)cc2)[C@H]1c1ccc(Br)cc1 ZINC000001181878 206363578 /nfs/dbraw/zinc/36/35/78/206363578.db2.gz BOQIDTZDXVUNQF-INIZCTEOSA-N -1 3 390.208 4.077 50 30 GIEAHM CC([O-])=C1C(=O)C(=O)N(c2ccc(F)cc2)[C@H]1c1ccc(Br)cc1 ZINC000001181878 206363581 /nfs/dbraw/zinc/36/35/81/206363581.db2.gz BOQIDTZDXVUNQF-INIZCTEOSA-N -1 3 390.208 4.077 50 30 GIEAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH][n-]c(=O)c1[C@H]2c1ccccc1C(F)(F)F ZINC000018195840 207095852 /nfs/dbraw/zinc/09/58/52/207095852.db2.gz TXHJHVAEDJFVTF-ZDUSSCGKSA-N -1 3 377.366 4.335 50 30 GIEAHM CC[C@@H](C)c1ccc(S(=O)(=O)N/N=C/c2c([O-])ccc3ccccc32)cc1 ZINC000017078123 522428901 /nfs/dbraw/zinc/42/89/01/522428901.db2.gz HUKUUQJBDHCEPT-QQHUYRGFSA-N -1 3 382.485 4.371 50 30 GIEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000104100387 524385441 /nfs/dbraw/zinc/38/54/41/524385441.db2.gz SASSUNQEHMOPAV-JBCNATCCSA-N -1 3 385.419 4.322 50 30 GIEAHM COc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000104100387 524385451 /nfs/dbraw/zinc/38/54/51/524385451.db2.gz SASSUNQEHMOPAV-JBCNATCCSA-N -1 3 385.419 4.322 50 30 GIEAHM O=C1C(=O)N(c2cccnc2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1 ZINC000102879738 526957526 /nfs/dbraw/zinc/95/75/26/526957526.db2.gz IHLPFFBLKRSUFW-LFVOPCPISA-N -1 3 390.826 4.361 50 30 GIEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2)sc1C ZINC000102883255 526960851 /nfs/dbraw/zinc/96/08/51/526960851.db2.gz LXJOCHOZQHNLRJ-GHNGSUTGSA-N -1 3 390.464 4.386 50 30 GIEAHM Cc1nc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2)sc1C ZINC000102883255 526960855 /nfs/dbraw/zinc/96/08/55/526960855.db2.gz LXJOCHOZQHNLRJ-GHNGSUTGSA-N -1 3 390.464 4.386 50 30 GIEAHM Cc1nc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@@H]2c2ccco2)sc1C ZINC000102799236 526962050 /nfs/dbraw/zinc/96/20/50/526962050.db2.gz OVVMDBYNZBKBPH-MRPLLJTBSA-N -1 3 386.454 4.041 50 30 GIEAHM 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50 30 GIEAHM O=C1C(=O)N(c2ccccn2)[C@@H](c2ccccc2)C1=C([O-])C=Cc1ccccc1 ZINC000102802238 526957415 /nfs/dbraw/zinc/95/74/15/526957415.db2.gz RKKOJCXYDREYOJ-CQVACKJZSA-N -1 3 382.419 4.264 50 30 GIEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccco2)sc1C ZINC000102799369 526961974 /nfs/dbraw/zinc/96/19/74/526961974.db2.gz XBSVECSASFKMID-HVESIFNPSA-N -1 3 394.452 4.288 50 30 GIEAHM O=c1c2ccccc2nc(-c2ccco2)n1/N=C/c1c([O-])ccc2ccccc21 ZINC000000726821 570221202 /nfs/dbraw/zinc/22/12/02/570221202.db2.gz JJZROHYNNNNKRM-ZVHZXABRSA-N -1 3 381.391 4.398 50 30 GIEAHM COc1cc(Br)cc(/C=N/c2ccc3nc(C)c(C)nc3c2)c1[O-] ZINC000100318998 570270952 /nfs/dbraw/zinc/27/09/52/570270952.db2.gz NATZKSGVHZWXHN-AWQFTUOYSA-N -1 3 386.249 4.474 50 30 GIEAHM COc1ccc([C@H]2[N-]c3nonc3N=C3C[C@@H](c4cccs4)CC(=O)C32)cc1 ZINC000012323434 570314307 /nfs/dbraw/zinc/31/43/07/570314307.db2.gz QJBGDNJKUXOVFT-KZULUSFZSA-N -1 3 394.456 4.119 50 30 GIEAHM COc1cccc(-c2cc(C(=O)[N-]c3sc4c(c3C#N)CCCC4)no2)c1 ZINC000004880811 570354472 /nfs/dbraw/zinc/35/44/72/570354472.db2.gz SGBTUQGUXSHNJF-UHFFFAOYSA-N -1 3 379.441 4.414 50 30 GIEAHM O=c1[n-][nH]c2c1[C@@H](c1ccccc1C(F)(F)F)C1=C(N2)c2ccccc2C1=O ZINC000012349285 570369897 /nfs/dbraw/zinc/36/98/97/570369897.db2.gz ALRYIRZJOOGBGD-ZDUSSCGKSA-N -1 3 383.329 4.299 50 30 GIEAHM COc1cccc([C@@H]2[N-]c3nonc3N=C3C[C@H](c4cccs4)CC(=O)C32)c1 ZINC000012406467 570662242 /nfs/dbraw/zinc/66/22/42/570662242.db2.gz IBISBKYAIDVORC-SGTLLEGYSA-N -1 3 394.456 4.119 50 30 GIEAHM CN(C)c1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccc2)cc1 ZINC000101278869 570818381 /nfs/dbraw/zinc/81/83/81/570818381.db2.gz PRVWZLMJGSIEJW-RKKARLDVSA-N -1 3 398.462 4.379 50 30 GIEAHM CN(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccccc2)cc1 ZINC000101278869 570818386 /nfs/dbraw/zinc/81/83/86/570818386.db2.gz PRVWZLMJGSIEJW-RKKARLDVSA-N -1 3 398.462 4.379 50 30 GIEAHM N#CC(C(=O)Nc1ccccn1)=C([O-])c1cc2sc3ccccc3c2s1 ZINC000102104153 570841091 /nfs/dbraw/zinc/84/10/91/570841091.db2.gz CJMRDYZEFMRMCY-LBPRGKRZSA-N -1 3 377.450 4.472 50 30 GIEAHM Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(O)cc2)cc1 ZINC000004312031 817519430 /nfs/dbraw/zinc/51/94/30/817519430.db2.gz NLKSBDASVHXQHQ-OAQYLSRUSA-N -1 3 385.419 4.484 50 30 GIEAHM CCOC(=O)c1[nH]c(C)c(C(=O)/C=C/c2cc(Cl)c([O-])c(OC)c2)c1C ZINC000008078891 817995512 /nfs/dbraw/zinc/99/55/12/817995512.db2.gz QNRDAWJJGSSVQG-VOTSOKGWSA-N -1 3 377.824 4.072 50 30 GIEAHM C=CCN(Cc1ccco1)Cc1cccc(-c2nc([C@H]3CCCO3)cc(=O)[n-]2)c1 ZINC000023478522 818944540 /nfs/dbraw/zinc/94/45/40/818944540.db2.gz GGMMXYGFFNTACF-OAQYLSRUSA-N -1 3 391.471 4.070 50 30 GIEAHM CC(C)C(=O)C1=C([O-])C(=O)N(c2cc(F)cc(F)c2)[C@H]1c1ccccc1F ZINC000058306413 823377095 /nfs/dbraw/zinc/37/70/95/823377095.db2.gz VUVIOVFAMWHCMA-KRWDZBQOSA-N -1 3 375.346 4.229 50 30 GIEAHM Cc1oc(-n2cccc2)c(C#N)c1C(=O)[N-]c1nnc(-c2ccccc2)s1 ZINC000012766056 210004684 /nfs/dbraw/zinc/00/46/84/210004684.db2.gz QMQUJZMNAKCPPW-UHFFFAOYSA-N -1 3 375.413 4.021 50 30 GIEAHM CC(=O)C1=C([O-])C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccccc1F ZINC000001196939 209313458 /nfs/dbraw/zinc/31/34/58/209313458.db2.gz LVWLYXDVWGQALY-INIZCTEOSA-N -1 3 379.309 4.334 50 30 GIEAHM N#Cc1c(N)nc(-c2ccc(F)cc2C(F)(F)F)cc1-c1ccc([O-])c(O)c1 ZINC000071764598 211060312 /nfs/dbraw/zinc/06/03/12/211060312.db2.gz TUIPWBXAHFSGMF-UHFFFAOYSA-N -1 3 389.308 4.439 50 30 GIEAHM CCCCCCCNC(=O)C(=C([O-])c1ccc(Cl)cc1)n1ccccc1=O ZINC000098045175 520053706 /nfs/dbraw/zinc/05/37/06/520053706.db2.gz RZCPAQIKRUJDPX-IBGZPJMESA-N -1 3 388.895 4.012 50 30 GIEAHM CCCCN(C)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(OC)ccc1OC)O2 ZINC000020611094 520416452 /nfs/dbraw/zinc/41/64/52/520416452.db2.gz UTCVMWVGPIYCTH-BKUYFWCQSA-N -1 3 397.471 4.258 50 30 GIEAHM COc1cc(OC)c(C(=O)/C=C/c2cc(Br)ccc2[O-])c(OC)c1 ZINC000004252504 522786722 /nfs/dbraw/zinc/78/67/22/522786722.db2.gz BHAFIADAKPBPQC-GQCTYLIASA-N -1 3 393.233 4.077 50 30 GIEAHM COc1cccc2c1ccn2CCC(=O)Nc1n[n-]c(-c2ccccc2OC)n1 ZINC000095472111 524251816 /nfs/dbraw/zinc/25/18/16/524251816.db2.gz AQFYFYMZSVFHHR-UHFFFAOYSA-N -1 3 391.431 4.122 50 30 GIEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2)sc1C ZINC000102883251 526960682 /nfs/dbraw/zinc/96/06/82/526960682.db2.gz LXJOCHOZQHNLRJ-SELCWUDQSA-N -1 3 390.464 4.386 50 30 GIEAHM Cc1nc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccccc2)sc1C ZINC000102883251 526960686 /nfs/dbraw/zinc/96/06/86/526960686.db2.gz LXJOCHOZQHNLRJ-SELCWUDQSA-N -1 3 390.464 4.386 50 30 GIEAHM Cn1cc(/C=C2\Oc3c(ccc([O-])c3CN3CCCCC3)C2=O)c2ccccc21 ZINC000028182423 527144994 /nfs/dbraw/zinc/14/49/94/527144994.db2.gz KEZUVMYJHOLRSK-XKZIYDEJSA-N -1 3 388.467 4.486 50 30 GIEAHM [O-]c1ccc2ccccc2c1CN=Nc1ncnc2c1cnn2-c1ccccc1 ZINC000004577768 570385564 /nfs/dbraw/zinc/38/55/64/570385564.db2.gz LPEQSJOBNNJKGS-BRJLIKDPSA-N -1 3 380.411 4.120 50 30 GIEAHM CCOC(=S)N=C([N-]S(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1 ZINC000004693006 570393967 /nfs/dbraw/zinc/39/39/67/570393967.db2.gz IBWLEBDXCJVYDK-UHFFFAOYSA-N -1 3 396.921 4.106 50 30 GIEAHM CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(C)=O)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000101152709 570814524 /nfs/dbraw/zinc/81/45/24/570814524.db2.gz PVPLRUMKDASFJZ-FSEPTYSPSA-N -1 3 399.830 4.006 50 30 GIEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(C)[O-])[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000101152709 570814527 /nfs/dbraw/zinc/81/45/27/570814527.db2.gz PVPLRUMKDASFJZ-FSEPTYSPSA-N -1 3 399.830 4.006 50 30 GIEAHM Cc1nn(-c2ccccc2)c(CSc2n[n-]c(-c3cccs3)n2)c1C#N ZINC000027212472 570965699 /nfs/dbraw/zinc/96/56/99/570965699.db2.gz OSRDIECJHBXJDW-UHFFFAOYSA-N -1 3 378.486 4.191 50 30 GIEAHM Cc1cccc(OCC(=O)NC(=S)[N-]c2sc3c(c2C#N)CCCC3)c1C ZINC000002840797 209389320 /nfs/dbraw/zinc/38/93/20/209389320.db2.gz ZXDVYVUYYFBVOZ-UHFFFAOYSA-N -1 3 399.541 4.007 50 30 GIEAHM Cc1cc(=O)oc2c3c(ccc12)O/C(=C\c1cc(Br)ccc1[O-])C3=O ZINC000001066326 209295356 /nfs/dbraw/zinc/29/53/56/209295356.db2.gz ALQMALSJTVNNKY-NVNXTCNLSA-N -1 3 399.196 4.186 50 30 GIEAHM C=CCc1cccc(C=Nc2c(-c3cccc(OC(C)C)c3)[n-][nH]c2=S)c1O ZINC000102285656 519141102 /nfs/dbraw/zinc/14/11/02/519141102.db2.gz SQODMDVMQXCWCY-VMHRPQTGSA-N -1 3 393.512 4.442 50 30 GIEAHM C=CCc1cccc(/C=N/N2CCN(Cc3cccc4ccccc43)CC2)c1[O-] ZINC000019849108 519141634 /nfs/dbraw/zinc/14/16/34/519141634.db2.gz YHHQISCCIKLQSB-NLRVBDNBSA-N -1 3 385.511 4.426 50 30 GIEAHM CCOc1cc(/C=C\C(=O)c2cc(OC)c(OC)c(OC)c2)cc(Cl)c1[O-] ZINC000033476416 520637829 /nfs/dbraw/zinc/63/78/29/520637829.db2.gz TUFRSCFYKUQPKO-SREVYHEPSA-N -1 3 392.835 4.366 50 30 GIEAHM COc1cc(/C=C\C(=O)c2sc(-c3ccc(O)cc3)nc2C)cc(OC)c1[O-] ZINC000096920121 521984332 /nfs/dbraw/zinc/98/43/32/521984332.db2.gz BMWOIQUCMGJRSC-WTKPLQERSA-N -1 3 397.452 4.443 50 30 GIEAHM COc1ccc(C(=O)/C=C/c2cc(OC)c([O-])c(OC)c2)cc1Br ZINC000007717722 523537840 /nfs/dbraw/zinc/53/78/40/523537840.db2.gz KFOXTXYIMHSWHA-GQCTYLIASA-N -1 3 393.233 4.077 50 30 GIEAHM CC[C@H](C)N=C(C)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000095108940 523820943 /nfs/dbraw/zinc/82/09/43/523820943.db2.gz GISAQIXBQRRWCH-LCCAPQRVSA-N -1 3 382.411 4.402 50 30 GIEAHM COc1ccccc1/C=C1\Oc2c(ccc([O-])c2CN2CCCC[C@H]2C)C1=O ZINC000016810031 524323013 /nfs/dbraw/zinc/32/30/13/524323013.db2.gz CAEYRKUXZWZVOL-PJMHOZITSA-N -1 3 379.456 4.391 50 30 GIEAHM COc1cccc(/C=C2\Oc3c(ccc([O-])c3CN3CCCCC3)C2=O)c1OC ZINC000020611187 525767199 /nfs/dbraw/zinc/76/71/99/525767199.db2.gz NHSHWZKPAMCNTE-MOSHPQCFSA-N -1 3 395.455 4.012 50 30 GIEAHM Cc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(O)cc2)cc1 ZINC000102929841 525788478 /nfs/dbraw/zinc/78/84/78/525788478.db2.gz WVYZLBSTUAWJRF-JBCNATCCSA-N -1 3 385.419 4.327 50 30 GIEAHM COc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2)c1 ZINC000102802284 526137800 /nfs/dbraw/zinc/13/78/00/526137800.db2.gz FJAFAAFSKGJMEX-MRJHHRETSA-N -1 3 385.419 4.322 50 30 GIEAHM COc1cccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2)c1 ZINC000102802284 526137807 /nfs/dbraw/zinc/13/78/07/526137807.db2.gz FJAFAAFSKGJMEX-MRJHHRETSA-N -1 3 385.419 4.322 50 30 GIEAHM O=C1[N-]/C(=N/N=C/c2ccc(-c3ccccc3)o2)S[C@H]1Cc1ccc(F)cc1 ZINC000009332247 527040955 /nfs/dbraw/zinc/04/09/55/527040955.db2.gz SJMJQFXXZZWERM-QMFLXTPQSA-N -1 3 393.443 4.250 50 30 GIEAHM O=C1c2ccccc2O[C@H](c2ccccc2)C1=Cc1ccc(-c2nnn[n-]2)cc1 ZINC000100223095 527135945 /nfs/dbraw/zinc/13/59/45/527135945.db2.gz QAVWDMZNEFIQHK-PZNLSKEWSA-N -1 3 380.407 4.267 50 30 GIEAHM O=C1c2ccccc2O[C@H](c2ccccc2)C1=Cc1ccc(-c2nn[n-]n2)cc1 ZINC000100223095 527135951 /nfs/dbraw/zinc/13/59/51/527135951.db2.gz QAVWDMZNEFIQHK-PZNLSKEWSA-N -1 3 380.407 4.267 50 30 GIEAHM COc1ccc([C@@H]2[N-]c3nonc3N=C3C[C@@H](c4cccs4)CC(=O)C32)cc1 ZINC000012323433 570314259 /nfs/dbraw/zinc/31/42/59/570314259.db2.gz QJBGDNJKUXOVFT-XIKOKIGWSA-N -1 3 394.456 4.119 50 30 GIEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(O)cc3)[C@@H]2c2ccccc2)cc1 ZINC000005595793 570448324 /nfs/dbraw/zinc/44/83/24/570448324.db2.gz WNEOCCRKNAHCDN-OAQYLSRUSA-N -1 3 385.419 4.484 50 30 GIEAHM Cc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000005595811 570448387 /nfs/dbraw/zinc/44/83/87/570448387.db2.gz VKZQBDHYTRCEGN-KRWDZBQOSA-N -1 3 376.437 4.234 50 30 GIEAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3cccs3)C2)cc1 ZINC000012408746 570663214 /nfs/dbraw/zinc/66/32/14/570663214.db2.gz QYPXXAOEEYUZGU-KPZWWZAWSA-N -1 3 394.456 4.119 50 30 GIEAHM COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCC[C@@H](C)C3)C2=O)cc1 ZINC000016740613 570908724 /nfs/dbraw/zinc/90/87/24/570908724.db2.gz HHCMNMSLZNWTCC-OFNOZLENSA-N -1 3 379.456 4.249 50 30 GIEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccsc1 ZINC000018199328 210216830 /nfs/dbraw/zinc/21/68/30/210216830.db2.gz ZTPUKGCCNLRHBV-QGZVFWFLSA-N -1 3 391.496 4.428 50 30 GIEAHM CCOC(=O)[C@@]([O-])(c1ccc(/N=C/c2ccc(F)cc2)c(C)c1)C(F)(F)F ZINC000002305952 209355579 /nfs/dbraw/zinc/35/55/79/209355579.db2.gz ANBVVBHUUVJMOY-DAFNMPDCSA-N -1 3 383.341 4.198 50 30 GIEAHM N#Cc1ccc(S(=O)(=O)[N-]c2ccc3nc(C4CCC4)[nH]c3c2)cc1Cl ZINC000079047655 211152959 /nfs/dbraw/zinc/15/29/59/211152959.db2.gz LXGMURKHPBJGKY-UHFFFAOYSA-N -1 3 386.864 4.156 50 30 GIEAHM C=C(C)CN1CCN([C@@H](C(=O)[O-])c2c3ccccc3[nH]c2-c2ccccc2)CC1 ZINC000020737104 518605122 /nfs/dbraw/zinc/60/51/22/518605122.db2.gz CJICBYGGLMTGMP-HSZRJFAPSA-N -1 3 389.499 4.154 50 30 GIEAHM C=CCn1c(CN(C)Cc2ccccc2[O-])nnc1SCc1cccc(F)c1 ZINC000014882072 519179054 /nfs/dbraw/zinc/17/90/54/519179054.db2.gz SIPNLUNULZOKBE-UHFFFAOYSA-N -1 3 398.507 4.233 50 30 GIEAHM CCOC(=O)c1[nH]c(C)c(C(=O)/C=C\c2cc(Cl)c([O-])c(OC)c2)c1C ZINC000096447613 521357251 /nfs/dbraw/zinc/35/72/51/521357251.db2.gz QNRDAWJJGSSVQG-SREVYHEPSA-N -1 3 377.824 4.072 50 30 GIEAHM COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCCC[C@H]3C)C2=O)cc1 ZINC000016810027 523421248 /nfs/dbraw/zinc/42/12/48/523421248.db2.gz JVALZDFTUNMDKF-PJMHOZITSA-N -1 3 379.456 4.391 50 30 GIEAHM C[C@@H]1CCCCN1Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc3c(c1)OCO3)O2 ZINC000020611616 524114982 /nfs/dbraw/zinc/11/49/82/524114982.db2.gz DXYFJLIDWRVMQF-WHJAWBAWSA-N -1 3 393.439 4.112 50 30 GIEAHM Cc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(F)cc2)n1 ZINC000102875063 524531958 /nfs/dbraw/zinc/53/19/58/524531958.db2.gz LBTHOBRYRBWGBU-YDJIHCHBSA-N -1 3 388.398 4.155 50 30 GIEAHM COc1ccccc1[C@H]1[N-]c2nonc2N=C2C[C@H](c3cccs3)CC(=O)C21 ZINC000012391563 524819342 /nfs/dbraw/zinc/81/93/42/524819342.db2.gz MSIMCMOGZNEWQP-BBATYDOGSA-N -1 3 394.456 4.119 50 30 GIEAHM C[C@H]1CCCCN1Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)O2 ZINC000020518174 526251415 /nfs/dbraw/zinc/25/14/15/526251415.db2.gz LWIRBGUTAVQGHG-GQFJFNLSSA-N -1 3 394.427 4.291 50 30 GIEAHM N#CC(C(=O)C1=NO[C@H](c2ccccc2)C1)=C([O-])c1c[nH]c2cc(Cl)ccc12 ZINC000104107114 526506886 /nfs/dbraw/zinc/50/68/86/526506886.db2.gz LELOCRZOKWHBRP-BEFAXECRSA-N -1 3 391.814 4.230 50 30 GIEAHM N#CC(C(=O)c1c[nH]c2cc(Cl)ccc12)=C([O-])C1=NO[C@H](c2ccccc2)C1 ZINC000104107114 526506893 /nfs/dbraw/zinc/50/68/93/526506893.db2.gz LELOCRZOKWHBRP-BEFAXECRSA-N -1 3 391.814 4.230 50 30 GIEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccco2)sc1C ZINC000102799371 526962136 /nfs/dbraw/zinc/96/21/36/526962136.db2.gz XBSVECSASFKMID-GROYHEBESA-N -1 3 394.452 4.288 50 30 GIEAHM Cn1cc(/C=C2/Oc3c(ccc([O-])c3CN3CCCCC3)C2=O)c2ccccc21 ZINC000020647870 527144796 /nfs/dbraw/zinc/14/47/96/527144796.db2.gz KEZUVMYJHOLRSK-LPYMAVHISA-N -1 3 388.467 4.486 50 30 GIEAHM O=c1[nH][n-]c2c1[C@@H](c1ccc(OCc3ccccc3)cc1)C1=C(CCCC1=O)N2 ZINC000012347153 570368288 /nfs/dbraw/zinc/36/82/88/570368288.db2.gz HRMDDQKLHSLFJW-IBGZPJMESA-N -1 3 387.439 4.259 50 30 GIEAHM O=c1[n-][nH]c2c1[C@@H](c1ccc(OCc3ccccc3)cc1)C1=C(CCCC1=O)N2 ZINC000012347153 570368290 /nfs/dbraw/zinc/36/82/90/570368290.db2.gz HRMDDQKLHSLFJW-IBGZPJMESA-N -1 3 387.439 4.259 50 30 GIEAHM O=C1[N-]/C(=N\N=C\c2ccccc2)S[C@@H]1Cc1ccc(Cl)c(Cl)c1 ZINC000006222631 570493572 /nfs/dbraw/zinc/49/35/72/570493572.db2.gz RUOKZOYNUJFADU-IXJMWADBSA-N -1 3 378.284 4.158 50 30 GIEAHM O=C1[N-]/C(=N/N=C/c2cccs2)S[C@@H]1Cc1ccc(Cl)cc1Cl ZINC000011847388 570588201 /nfs/dbraw/zinc/58/82/01/570588201.db2.gz HEGIRXVLVLQKLJ-NACCWKTGSA-N -1 3 384.313 4.219 50 30 GIEAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3ccccc3)C2)cc1 ZINC000012390007 570641155 /nfs/dbraw/zinc/64/11/55/570641155.db2.gz PWVOBNSEFYTWPE-MGPUTAFESA-N -1 3 388.427 4.058 50 30 GIEAHM COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3ccccc3)C2)cc1 ZINC000012390008 570641300 /nfs/dbraw/zinc/64/13/00/570641300.db2.gz PWVOBNSEFYTWPE-FOIQADDNSA-N -1 3 388.427 4.058 50 30 GIEAHM COc1ccc(C(=O)/C=C/c2cc(Br)c([O-])c(OC)c2)c(F)c1 ZINC000005832606 817620756 /nfs/dbraw/zinc/62/07/56/817620756.db2.gz PKHAYJFRBFKYJR-ZZXKWVIFSA-N -1 3 381.197 4.207 50 30 GIEAHM CC(C)C(=O)C1=C([O-])C(=O)N(c2cc(F)cc(F)c2)[C@@H]1c1ccccc1F ZINC000058306411 823377060 /nfs/dbraw/zinc/37/70/60/823377060.db2.gz VUVIOVFAMWHCMA-QGZVFWFLSA-N -1 3 375.346 4.229 50 30 GIEAHM CCOC(=O)[C@@]([O-])(c1ccc(/N=C/c2ccc(OC)cc2)c(C)c1)C(F)(F)F ZINC000002306192 209356534 /nfs/dbraw/zinc/35/65/34/209356534.db2.gz TXAJHURMADEUOZ-OGBFJMLUSA-N -1 3 395.377 4.067 50 30 GIEAHM N#Cc1c([N-]C(=S)NC(=O)Cc2cccs2)sc2c1CCCCC2 ZINC000002316578 209355667 /nfs/dbraw/zinc/35/56/67/209355667.db2.gz QZNWJDHPYHYFNH-UHFFFAOYSA-N -1 3 375.544 4.006 50 30 GIEAHM CCCCCCCCCCS(=O)(=O)[N-]/N=C/c1ccc(OC)c(OC)c1 ZINC000098001296 520024341 /nfs/dbraw/zinc/02/43/41/520024341.db2.gz CCRVHMARIVWAOF-CAPFRKAQSA-N -1 3 384.542 4.098 50 30 GIEAHM CC1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)O3)CC1 ZINC000020504027 521021726 /nfs/dbraw/zinc/02/17/26/521021726.db2.gz WUVOOJNXHQTYTD-NDENLUEZSA-N -1 3 394.427 4.149 50 30 GIEAHM COc1cc(/C=C/C(=O)c2ccc(OC)c(OC)c2)cc(Br)c1[O-] ZINC000005129353 521939664 /nfs/dbraw/zinc/93/96/64/521939664.db2.gz LPARQHJUPDISCE-GQCTYLIASA-N -1 3 393.233 4.077 50 30 GIEAHM COc1ccc(C(=O)Oc2ccc(/C=N/c3ccc([O-])cc3)cc2[N+](=O)[O-])cc1 ZINC000003089035 523774641 /nfs/dbraw/zinc/77/46/41/523774641.db2.gz RUQXNDRIYHAYFH-LPYMAVHISA-N -1 3 392.367 4.279 50 30 GIEAHM COc1ccc2c(c1)CC/C(=C/c1cc(Br)c([O-])c(OC)c1)C2=O ZINC000013140828 525511192 /nfs/dbraw/zinc/51/11/92/525511192.db2.gz QZJQEYFTFUWHPG-QPEQYQDCSA-N -1 3 389.245 4.384 50 30 GIEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)cc1 ZINC000013548840 526824973 /nfs/dbraw/zinc/82/49/73/526824973.db2.gz RQEMWNMZBGZYLN-GOSISDBHSA-N -1 3 394.814 4.107 50 30 GIEAHM O=C1C(=O)N(c2ccccn2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1 ZINC000102931961 526957073 /nfs/dbraw/zinc/95/70/73/526957073.db2.gz HAMLLXBMNDCGAF-LFVOPCPISA-N -1 3 390.826 4.361 50 30 GIEAHM O=C1C(=O)N(c2ccc(O)cc2)[C@@H](c2cccc(F)c2)C1=C([O-])c1ccccc1 ZINC000102503913 526957668 /nfs/dbraw/zinc/95/76/68/526957668.db2.gz DDTANCIXFMLXGD-NHFXJNLRSA-N -1 3 389.382 4.158 50 30 GIEAHM CCCCC(=N\[O-])/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 ZINC000005501792 570283146 /nfs/dbraw/zinc/28/31/46/570283146.db2.gz KGCYOZVMIIBKEW-OUONPEQCSA-N -1 3 387.505 4.006 50 30 GIEAHM Cc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(F)cc2)n1 ZINC000004312129 570367256 /nfs/dbraw/zinc/36/72/56/570367256.db2.gz FFJSSICDUZZSCS-HXUWFJFHSA-N -1 3 388.398 4.312 50 30 GIEAHM [O-]c1ccc(Br)cc1/C=N/NC(=S)Nc1cccc(Cl)c1 ZINC000004360401 570370753 /nfs/dbraw/zinc/37/07/53/570370753.db2.gz WQNMEXBLAGODOM-CAOOACKPSA-N -1 3 384.686 4.129 50 30 GIEAHM O=C1[N-]/C(=N\N=C\c2ccccc2)S[C@H]1Cc1ccc(Cl)cc1Cl ZINC000005215023 570431860 /nfs/dbraw/zinc/43/18/60/570431860.db2.gz HZOCNBQXZIKIBC-VYXQJKENSA-N -1 3 378.284 4.158 50 30 GIEAHM CC(=O)C1=C([O-])C(=O)N(c2nc3ccccc3s2)[C@@H]1c1ccccc1Cl ZINC000008565584 570534470 /nfs/dbraw/zinc/53/44/70/570534470.db2.gz CHCNZKBGTSMEGO-MRXNPFEDSA-N -1 3 384.844 4.439 50 30 GIEAHM CC([O-])=C1C(=O)C(=O)N(c2nc3ccccc3s2)[C@@H]1c1ccccc1Cl ZINC000008565584 570534472 /nfs/dbraw/zinc/53/44/72/570534472.db2.gz CHCNZKBGTSMEGO-MRXNPFEDSA-N -1 3 384.844 4.439 50 30 GIEAHM COc1cc2ccnc(Cc3cc(OC)c(OC)cc3/C(C)=N/[O-])c2cc1OC ZINC000012362666 570646150 /nfs/dbraw/zinc/64/61/50/570646150.db2.gz PYOHLHVVJWGAPE-ZMOGYAJESA-N -1 3 396.443 4.058 50 30 biogenic,in-vitro GIEAHM COc1cccc(/C=N/c2c(-c3ccc([O-])c(OC)c3)nc3ccccn32)c1O ZINC000013120061 570747391 /nfs/dbraw/zinc/74/73/91/570747391.db2.gz STGHGKZTNYRZTM-YDZHTSKRSA-N -1 3 389.411 4.180 50 30 GIEAHM N#Cc1ccc(-c2csc([N-]C(=O)c3cc(Cl)ccc3[N+](=O)[O-])n2)cc1 ZINC000004072650 570929900 /nfs/dbraw/zinc/92/99/00/570929900.db2.gz PJJLYMXVUGRSEA-UHFFFAOYSA-N -1 3 384.804 4.496 50 30 GIEAHM CCCCC(=O)Nc1sc2c(c1C(=O)OCC)CCC(C=N[O-])=C2Cl ZINC000252588822 570997757 /nfs/dbraw/zinc/99/77/57/570997757.db2.gz AEIPRVSMLYGFSI-UHFFFAOYSA-N -1 3 384.885 4.410 50 30 GIEAHM O=c1c2ccccc2nc(-c2ccco2)n1N=Cc1c([O-])ccc2ccccc21 ZINC000252614474 571017684 /nfs/dbraw/zinc/01/76/84/571017684.db2.gz JJZROHYNNNNKRM-UHFFFAOYSA-N -1 3 381.391 4.398 50 30 GIEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@@H]2c1cccnc1 ZINC000018249489 210217810 /nfs/dbraw/zinc/21/78/10/210217810.db2.gz FFJPIRYWLDGSOO-GOSISDBHSA-N -1 3 386.455 4.174 50 30 GIEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-][nH]c(=O)c1[C@@H]2c1ccccc1Br ZINC000018200383 210216369 /nfs/dbraw/zinc/21/63/69/210216369.db2.gz WCJRISAHUZOMQF-CYBMUJFWSA-N -1 3 388.265 4.078 50 30 GIEAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH][n-]c(=O)c1[C@@H]2c1ccccc1Br ZINC000018200383 210216373 /nfs/dbraw/zinc/21/63/73/210216373.db2.gz WCJRISAHUZOMQF-CYBMUJFWSA-N -1 3 388.265 4.078 50 30 GIEAHM COc1ccc(OC)c(-c2cc(C(=O)[N-]c3sc4c(c3C#N)CCC4)no2)c1 ZINC000002465616 209366090 /nfs/dbraw/zinc/36/60/90/209366090.db2.gz HEIQHOGETAVXGS-UHFFFAOYSA-N -1 3 395.440 4.033 50 30 GIEAHM Cn1nc(C(=O)[N-]c2sc3c(c2C#N)CCCC3)c(Cl)c1C(F)(F)F ZINC000002780453 209383515 /nfs/dbraw/zinc/38/35/15/209383515.db2.gz YIVZKTXRPMPATC-UHFFFAOYSA-N -1 3 388.802 4.157 50 30 GIEAHM COc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CCCCCC3)cc1 ZINC000002316689 209355544 /nfs/dbraw/zinc/35/55/44/209355544.db2.gz NTSVXDRRAVFXHT-UHFFFAOYSA-N -1 3 399.541 4.414 50 30 GIEAHM CCCCC(=O)Nc1sc2c(c1C(=O)OCC)CCC(/C=N/[O-])=C2Cl ZINC000002075313 209344578 /nfs/dbraw/zinc/34/45/78/209344578.db2.gz AEIPRVSMLYGFSI-DJKKODMXSA-N -1 3 384.885 4.410 50 30 GIEAHM CC(=O)C1=C([O-])C(=O)N(c2ccc(Br)cc2)[C@@H]1c1ccc(F)cc1 ZINC000001196913 209313870 /nfs/dbraw/zinc/31/38/70/209313870.db2.gz PXPJLOGHQOKOQR-MRXNPFEDSA-N -1 3 390.208 4.077 50 30 GIEAHM CC([O-])=C1C(=O)C(=O)N(c2ccc(Br)cc2)[C@@H]1c1ccc(F)cc1 ZINC000001196913 209313873 /nfs/dbraw/zinc/31/38/73/209313873.db2.gz PXPJLOGHQOKOQR-MRXNPFEDSA-N -1 3 390.208 4.077 50 30 GIEAHM Cc1ccc(N2C(=O)C([O-])=C(C(=O)C(C)(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001085837 209298620 /nfs/dbraw/zinc/29/86/20/209298620.db2.gz OVXZFXOPYORVNX-GOSISDBHSA-N -1 3 394.427 4.418 50 30 GIEAHM Cc1ccc(N2C(=O)C(=O)C(=C([O-])C(C)(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001085837 209298622 /nfs/dbraw/zinc/29/86/22/209298622.db2.gz OVXZFXOPYORVNX-GOSISDBHSA-N -1 3 394.427 4.418 50 30 GIEAHM CC(C)Cc1ccc(S(=O)(=O)N/N=C\c2c([O-])ccc3ccccc32)cc1 ZINC000017078125 519439975 /nfs/dbraw/zinc/43/99/75/519439975.db2.gz WMRXIXJXAVEMBF-HMAPJEAMSA-N -1 3 382.485 4.056 50 30 GIEAHM CCOC(=O)c1c2c(sc1NC(=O)c1ccc(Cl)cc1)/C(=N\[O-])CCC2 ZINC000013475879 521418395 /nfs/dbraw/zinc/41/83/95/521418395.db2.gz BADSTORRMJHCDD-BKUYFWCQSA-N -1 3 392.864 4.345 50 30 GIEAHM COc1cc(C(=O)/C=C/c2cc(Br)ccc2[O-])cc(OC)c1OC ZINC000095100015 522050458 /nfs/dbraw/zinc/05/04/58/522050458.db2.gz GCHMDQZQBUMMIB-GQCTYLIASA-N -1 3 393.233 4.077 50 30 GIEAHM Cc1cccc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccccc2)n1 ZINC000102486724 524531420 /nfs/dbraw/zinc/53/14/20/524531420.db2.gz AHLODUKJSKXMHH-SELCWUDQSA-N -1 3 376.437 4.078 50 30 GIEAHM Cc1ccc(NC(=N)Nc2nc(CSc3ccc(Cl)cc3)cc(=O)[n-]2)cc1 ZINC000020081964 524911431 /nfs/dbraw/zinc/91/14/31/524911431.db2.gz BXVNGJPCAHLNBM-UHFFFAOYSA-N -1 3 399.907 4.495 50 30 GIEAHM O=C(c1cccs1)C1=C([O-])C(=O)N(Cc2ccco2)[C@H]1c1ccccc1F ZINC000001128351 526833709 /nfs/dbraw/zinc/83/37/09/526833709.db2.gz YGCQVXSDMKNTDS-KRWDZBQOSA-N -1 3 383.400 4.259 50 30 GIEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccccc2)sc1C ZINC000102798576 526960990 /nfs/dbraw/zinc/96/09/90/526960990.db2.gz NLYNVHPPWJGRSQ-UYTDBDHRSA-N -1 3 396.493 4.448 50 30 GIEAHM O=C1CS/C(=N/N=C/c2ccccc2OCc2ccc(Cl)cc2Cl)[N-]1 ZINC000005636551 527015545 /nfs/dbraw/zinc/01/55/45/527015545.db2.gz FHPOJRJDUCEYPJ-DNTJNYDQSA-N -1 3 394.283 4.125 50 30 GIEAHM O=C1[N-]/C(=N\N=C\[C@H]2CC=CCC2)S[C@H]1Cc1ccc(SC(F)F)cc1 ZINC000005157009 527042173 /nfs/dbraw/zinc/04/21/73/527042173.db2.gz DCLVSAKJMCKMTK-QIDYCNHXSA-N -1 3 395.500 4.474 50 30 GIEAHM O=[N+]([O-])c1cccc(-c2csc(=NN=Cc3c(F)cccc3Cl)[n-]2)c1 ZINC000016972566 527381697 /nfs/dbraw/zinc/38/16/97/527381697.db2.gz GFWQPGMGAGMUEM-UFWORHAWSA-N -1 3 376.800 4.379 50 30 GIEAHM COc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2)c1 ZINC000005595686 570448367 /nfs/dbraw/zinc/44/83/67/570448367.db2.gz DXZRCSWCYVZROO-OAQYLSRUSA-N -1 3 385.419 4.478 50 30 GIEAHM COc1cccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccccc2)c1 ZINC000005595686 570448369 /nfs/dbraw/zinc/44/83/69/570448369.db2.gz DXZRCSWCYVZROO-OAQYLSRUSA-N -1 3 385.419 4.478 50 30 GIEAHM O=C(C1=C([O-])C(=O)N(c2cccc(Br)c2)[C@@H]1c1ccccc1)C1CC1 ZINC000058306423 570725927 /nfs/dbraw/zinc/72/59/27/570725927.db2.gz GMYGHBCNCGVTTN-QGZVFWFLSA-N -1 3 398.256 4.328 50 30 GIEAHM O=C1C(=O)N(c2cccc(Br)c2)[C@H](c2ccccc2)C1=C([O-])C1CC1 ZINC000058306423 570725929 /nfs/dbraw/zinc/72/59/29/570725929.db2.gz GMYGHBCNCGVTTN-QGZVFWFLSA-N -1 3 398.256 4.328 50 30 GIEAHM O=C(C1=C([O-])C(=O)N(c2cccc(Br)c2)[C@H]1c1ccccc1)C1CC1 ZINC000058306425 570725987 /nfs/dbraw/zinc/72/59/87/570725987.db2.gz GMYGHBCNCGVTTN-KRWDZBQOSA-N -1 3 398.256 4.328 50 30 GIEAHM O=C1C(=O)N(c2cccc(Br)c2)[C@@H](c2ccccc2)C1=C([O-])C1CC1 ZINC000058306425 570725990 /nfs/dbraw/zinc/72/59/90/570725990.db2.gz GMYGHBCNCGVTTN-KRWDZBQOSA-N -1 3 398.256 4.328 50 30 GIEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccccc1SC1CCCC1 ZINC000032817576 570830601 /nfs/dbraw/zinc/83/06/01/570830601.db2.gz MJIBDFROLOKICQ-UHFFFAOYSA-N -1 3 395.528 4.469 50 30 GIEAHM N#Cc1ccccc1NC(=O)CSc1nnc([N-]c2ccccc2F)s1 ZINC000003371706 817444029 /nfs/dbraw/zinc/44/40/29/817444029.db2.gz CZHXPDKZXZDCOQ-UHFFFAOYSA-N -1 3 385.449 4.023 50 30 GIEAHM O=C1c2ccc([O-])c(CN3CCCCCC3)c2O/C1=C\c1ccc([N+](=O)[O-])cc1 ZINC000002438476 212146872 /nfs/dbraw/zinc/14/68/72/212146872.db2.gz LCSNCMJOWOOZTG-MOSHPQCFSA-N -1 3 394.427 4.293 50 30 GIEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)OC1c2ccccc2-c2ccccc21 ZINC000007674057 221005553 /nfs/dbraw/zinc/00/55/53/221005553.db2.gz HWTHKDDTKDXOBY-UHFFFAOYSA-N -1 3 384.435 4.109 50 30 GIEAHM N#Cc1c(N)nc(-c2ccc(N3CCCCC3)cc2)cc1-c1ccc([O-])c(O)c1 ZINC000071415829 222183050 /nfs/dbraw/zinc/18/30/50/222183050.db2.gz HHCOGMWZONRYSH-UHFFFAOYSA-N -1 3 386.455 4.271 50 30 GIEAHM CCOC(=O)C1=C(Nc2ccccc2F)SC(=Cc2ccc(C)cc2[O-])C1=O ZINC000036258004 520539406 /nfs/dbraw/zinc/53/94/06/520539406.db2.gz FAWPKGQGBQDRSJ-GZTJUZNOSA-N -1 3 399.443 4.383 50 30 GIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000102875781 523377522 /nfs/dbraw/zinc/37/75/22/523377522.db2.gz BUVSCHHQQWLPLA-JBCNATCCSA-N -1 3 385.419 4.322 50 30 GIEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000102875781 523377528 /nfs/dbraw/zinc/37/75/28/523377528.db2.gz BUVSCHHQQWLPLA-JBCNATCCSA-N -1 3 385.419 4.322 50 30 GIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000102875778 523377609 /nfs/dbraw/zinc/37/76/09/523377609.db2.gz BUVSCHHQQWLPLA-MRJHHRETSA-N -1 3 385.419 4.322 50 30 GIEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000102875778 523377615 /nfs/dbraw/zinc/37/76/15/523377615.db2.gz BUVSCHHQQWLPLA-MRJHHRETSA-N -1 3 385.419 4.322 50 30 GIEAHM COc1cccc(/C=C2\Oc3c(ccc([O-])c3CN3CCC[C@@H](C)C3)C2=O)c1 ZINC000016810035 525768789 /nfs/dbraw/zinc/76/87/89/525768789.db2.gz RRCYXZJIYIGMAU-OFNOZLENSA-N -1 3 379.456 4.249 50 30 GIEAHM Cc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)o1 ZINC000102742530 525788412 /nfs/dbraw/zinc/78/84/12/525788412.db2.gz PBXWRXPBEWNEAI-GROYHEBESA-N -1 3 394.452 4.288 50 30 GIEAHM Cc1cccc(NC(=O)C(=O)C=C([O-])C2=C(C)Nc3ccccc3S2)c1C ZINC000100742263 570275972 /nfs/dbraw/zinc/27/59/72/570275972.db2.gz UUCWPRWAEATLDQ-UHFFFAOYSA-N -1 3 380.469 4.220 50 30 GIEAHM [O-]c1ccc(Br)cc1C=NN=Cc1cc(Br)ccc1O ZINC000254865413 570299164 /nfs/dbraw/zinc/29/91/64/570299164.db2.gz LEEGNGSQQIHNKM-UHFFFAOYSA-N -1 3 398.054 4.076 50 30 GIEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C)cc2)cc1 ZINC000004312675 570367233 /nfs/dbraw/zinc/36/72/33/570367233.db2.gz SVTIPFDBKWKWLY-NRFANRHFSA-N -1 3 384.435 4.481 50 30 GIEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@H]2c2ccc(C)cc2)cc1 ZINC000004312675 570367235 /nfs/dbraw/zinc/36/72/35/570367235.db2.gz SVTIPFDBKWKWLY-NRFANRHFSA-N -1 3 384.435 4.481 50 30 GIEAHM Cc1ccsc1[C@H]1c2c([n-]n(-c3ccccc3)c2=O)NC2=C1C(=O)CCC2 ZINC000012348688 570369554 /nfs/dbraw/zinc/36/95/54/570369554.db2.gz NZIRFFWKZRMZRI-QGZVFWFLSA-N -1 3 377.469 4.100 50 30 GIEAHM Cc1nc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@H]2c2ccco2)sc1C ZINC000006812803 570494862 /nfs/dbraw/zinc/49/48/62/570494862.db2.gz SZTDNHPONXAGOX-CQSZACIVSA-N -1 3 386.454 4.197 50 30 GIEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(C)cc2)cc1 ZINC000104184821 570897053 /nfs/dbraw/zinc/89/70/53/570897053.db2.gz PQDLUCSZMQMSBV-GHNGSUTGSA-N -1 3 390.464 4.386 50 30 GIEAHM COc1ccc(C(=O)Nc2cccc(/C=C3/Cc4c(cccc4[O-])C3=O)c2)cc1 ZINC000096931952 570911080 /nfs/dbraw/zinc/91/10/80/570911080.db2.gz WQVCBAOQFWIQKT-ATVHPVEESA-N -1 3 385.419 4.476 50 30 GIEAHM CC[C@H](C)N=C(C)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000108439502 570989023 /nfs/dbraw/zinc/98/90/23/570989023.db2.gz GISAQIXBQRRWCH-JNKZXVPYSA-N -1 3 382.411 4.402 50 30 GIEAHM O=C1[N-]C(=NN=Cc2cccs2)S[C@@H]1Cc1ccc(Cl)cc1Cl ZINC000252607795 571007966 /nfs/dbraw/zinc/00/79/66/571007966.db2.gz HEGIRXVLVLQKLJ-CYBMUJFWSA-N -1 3 384.313 4.219 50 30 aggregator GIEAHM CC1(C)Cc2c(C#N)c([N-]C(=O)c3ccc(Br)o3)sc2CO1 ZINC000000849626 212188830 /nfs/dbraw/zinc/18/88/30/212188830.db2.gz FTRZPOPUBMWRNY-UHFFFAOYSA-N -1 3 381.251 4.079 50 30 GIEAHM O=c1[n-][nH]c2c1[C@@H](c1ccc(F)cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196457 221390368 /nfs/dbraw/zinc/39/03/68/221390368.db2.gz SCLOGCMCRALPNA-ZBEGNZNMSA-N -1 3 381.432 4.274 50 30 GIEAHM O=c1[nH][n-]c2c1[C@@H](c1ccc(F)cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196457 221390371 /nfs/dbraw/zinc/39/03/71/221390371.db2.gz SCLOGCMCRALPNA-ZBEGNZNMSA-N -1 3 381.432 4.274 50 30 GIEAHM CCOC(=O)c1c2c(sc1NC(=O)c1ccccc1Cl)/C(=N\[O-])CCC2 ZINC000100208834 521419687 /nfs/dbraw/zinc/41/96/87/521419687.db2.gz UAMVBTRCGVPUDI-BKUYFWCQSA-N -1 3 392.864 4.345 50 30 GIEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000104100390 524385735 /nfs/dbraw/zinc/38/57/35/524385735.db2.gz SASSUNQEHMOPAV-MRJHHRETSA-N -1 3 385.419 4.322 50 30 GIEAHM COc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000104100390 524385743 /nfs/dbraw/zinc/38/57/43/524385743.db2.gz SASSUNQEHMOPAV-MRJHHRETSA-N -1 3 385.419 4.322 50 30 GIEAHM Cc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(F)cc2)n1 ZINC000102875066 524531649 /nfs/dbraw/zinc/53/16/49/524531649.db2.gz LBTHOBRYRBWGBU-NHFXJNLRSA-N -1 3 388.398 4.155 50 30 GIEAHM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2cccs2)no1 ZINC000013569934 525049684 /nfs/dbraw/zinc/04/96/84/525049684.db2.gz RAOCRJYLVJZKGN-KRWDZBQOSA-N -1 3 380.425 4.136 50 30 GIEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102802985 525946249 /nfs/dbraw/zinc/94/62/49/525946249.db2.gz RABNOOAYQARTNM-YDJIHCHBSA-N -1 3 388.398 4.155 50 30 GIEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2cccs2)cc1 ZINC000013570933 526031759 /nfs/dbraw/zinc/03/17/59/526031759.db2.gz HYHQMNHNWLJZOT-HNNXBMFYSA-N -1 3 382.466 4.296 50 30 GIEAHM N#CCN1CCc2ccc([N-]S(=O)(=O)c3ccc(C4CCCCC4)cc3)cc21 ZINC000065565293 526471366 /nfs/dbraw/zinc/47/13/66/526471366.db2.gz FRTLVIUTIVZIFA-UHFFFAOYSA-N -1 3 395.528 4.421 50 30 GIEAHM N#CC(C(=O)C1=NO[C@@H](c2ccccc2)C1)=C([O-])c1c[nH]c2cc(Cl)ccc12 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CCN(CC)c1ccc([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000012347599 570365591 /nfs/dbraw/zinc/36/55/91/570365591.db2.gz FXDUFQLVMHYMAL-KRWDZBQOSA-N -1 3 380.492 4.162 50 30 GIEAHM O=C1[N-]/C(=N\N=C\c2ccc(Cl)cc2)S[C@H]1Cc1ccc(Cl)cc1 ZINC000005214276 570431442 /nfs/dbraw/zinc/43/14/42/570431442.db2.gz ISXYXTOWIYQNTK-VYXQJKENSA-N -1 3 378.284 4.158 50 30 GIEAHM COc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2)c1 ZINC000005595688 570448259 /nfs/dbraw/zinc/44/82/59/570448259.db2.gz DXZRCSWCYVZROO-NRFANRHFSA-N -1 3 385.419 4.478 50 30 GIEAHM COc1cccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2)c1 ZINC000005595688 570448263 /nfs/dbraw/zinc/44/82/63/570448263.db2.gz DXZRCSWCYVZROO-NRFANRHFSA-N -1 3 385.419 4.478 50 30 GIEAHM O=C1[N-]/C(=N\N=C\c2ccccc2Cl)S[C@H]1Cc1cccc(Cl)c1 ZINC000006222233 570472713 /nfs/dbraw/zinc/47/27/13/570472713.db2.gz PHNSNVNCVAXHHV-VYXQJKENSA-N -1 3 378.284 4.158 50 30 GIEAHM O=C1N/C(=N\c2ccccc2)S/C1=C\c1cc(Br)ccc1[O-] ZINC000005556969 570640069 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