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@@H]([NH2+]CCn1cncn1)c1cc(Br)ccc1[O-] ZINC000274911436 464759252 /nfs/dbraw/zinc/75/92/52/464759252.db2.gz NHHSIFADYCNETA-GFCCVEGCSA-N 0 1 325.210 2.487 10 10 EECEMN O=S(=O)(NC1CCCC1)C1CN(Cc2cccc(Cl)c2O)C1 ZINC000368093048 466578756 /nfs/dbraw/zinc/57/87/56/466578756.db2.gz MHSLULKFBLDSLL-UHFFFAOYSA-N 0 1 344.864 2.092 10 10 EECEMN COc1ccnc(N2CCN(Cc3cc(C)c(C)cc3O)CC2)n1 ZINC000049979449 537117273 /nfs/dbraw/zinc/11/72/73/537117273.db2.gz RIVVLYBQGXGRBO-UHFFFAOYSA-N 0 1 328.416 2.130 10 10 EECEMN CN(Cc1cc(Br)ccc1O)C[C@@H]1CCS(=O)(=O)C1 ZINC000769468085 577578635 /nfs/dbraw/zinc/57/86/35/577578635.db2.gz ADUKAQNEZGQSGK-JTQLQIEISA-N 0 1 348.262 2.021 10 10 EECEMN CCN(CC)c1ccc(CN(C)C(=O)C2CN([C@@H]3CCOC3)C2)cc1 ZINC000895492947 684619642 /nfs/dbraw/zinc/61/96/42/684619642.db2.gz CTLJBNVTMXNMMV-LJQANCHMSA-N 0 1 345.487 2.212 10 10 EECEMN O=C(NCCCSc1nccs1)N[C@@H]1CCc2nc[nH]c2C1 ZINC000812153449 1200546461 /nfs/dbraw/zinc/54/64/61/1200546461.db2.gz CCQDRKABRKXGFJ-SNVBAGLBSA-N 0 1 337.474 2.205 10 10 EECEMN COc1ccc(O)c([C@H](C)NC(=O)c2cccc3nc(CO)[nH]c32)c1 ZINC001137473793 1248708742 /nfs/dbraw/zinc/70/87/42/1248708742.db2.gz WIMDGGGJOCBSKE-JTQLQIEISA-N 0 1 341.367 2.260 10 10 EECEMN CCc1nc([C@H](C)N2CCN(c3ccc(OC)c(F)c3)CC2)n[nH]1 ZINC000851808065 1291850789 /nfs/dbraw/zinc/85/07/89/1291850789.db2.gz KLNCOTCOXVSMME-LBPRGKRZSA-N 0 1 333.411 2.398 10 10 EECEMN COc1nc(C)cc(C)c1CN(C)Cc1cc2c(cc1O)OC[C@@H]2O ZINC000857243112 1293770373 /nfs/dbraw/zinc/77/03/73/1293770373.db2.gz WMALOTRDFSAQJB-KRWDZBQOSA-N 0 1 344.411 2.470 10 10 EECEMN O=C(Nc1cccc([C@H]2CNC(=O)C2)c1)c1c(F)ccc(O)c1O ZINC001161028295 1320360147 /nfs/dbraw/zinc/36/01/47/1320360147.db2.gz XYVDEJLGKBQWFP-SNVBAGLBSA-N 0 1 330.315 2.093 10 10 EECEMN COC(=O)COc1cccc(NC(=O)c2c(F)ccc(O)c2O)c1 ZINC001306435934 1331470830 /nfs/dbraw/zinc/47/08/30/1331470830.db2.gz QNXFOPJJVLUSLD-UHFFFAOYSA-N 0 1 335.287 2.041 10 10 EECEMN CC1(C)CC(=O)NCC[N@H+]1Cc1cccc(Br)c1[O-] ZINC001332012383 1335705750 /nfs/dbraw/zinc/70/57/50/1335705750.db2.gz RSUPOIICBLKPPG-UHFFFAOYSA-N 0 1 327.222 2.255 10 10 EECEMN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)C1=NC(=O)N(C)C1 ZINC000819979349 785729450 /nfs/dbraw/zinc/72/94/50/785729450.db2.gz VFAHDCQILVYYFW-UHFFFAOYSA-N 0 1 328.416 2.388 10 10 EECEMN [O-]c1ccc(Br)cc1C[NH2+]C[C@H]1CCCCN1CCO ZINC000824584208 788247122 /nfs/dbraw/zinc/24/71/22/788247122.db2.gz XFVDVOUVVKGNOX-CQSZACIVSA-N 0 1 343.265 2.091 10 10 EECEMN Cc1cc(C(=O)N(C)CC[N@@H+](C)CCO)c(C)n1-c1ccc(F)cc1 ZINC000912611421 788267331 /nfs/dbraw/zinc/26/73/31/788267331.db2.gz PQTHRMDDOGPIIC-UHFFFAOYSA-N 0 1 347.434 2.229 10 10 EECEMN COc1ccc(C[NH2+][C@H](C)CN(C)C(=O)c2ncccc2[O-])cc1C ZINC001507069089 1115091478 /nfs/dbraw/zinc/09/14/78/1115091478.db2.gz VVQXRODROSMALA-CQSZACIVSA-N 0 1 343.427 2.355 10 10 EECEMN O=C([C@@H]1CCC[N@H+](Cc2cccc(Cl)c2[O-])C1)N1CCOCC1 ZINC000179659923 464168949 /nfs/dbraw/zinc/16/89/49/464168949.db2.gz OTWRNEYRUULOCV-CQSZACIVSA-N 0 1 338.835 2.116 10 10 EECEMN CCN1CCN(c2ccc(CNC(=O)N[C@H]3C[C@@H]3C)cc2F)CC1 ZINC000106584842 529153319 /nfs/dbraw/zinc/15/33/19/529153319.db2.gz ZOQMZRSUOMULRN-BBRMVZONSA-N 0 1 334.439 2.175 10 10 EECEMN CN1CCN(c2ccc(/C=C3/N=C(c4cccnc4)OC3=O)cc2)CC1 ZINC000771519521 577216699 /nfs/dbraw/zinc/21/66/99/577216699.db2.gz GRBSVVZKLUZMRM-QGOAFFKASA-N 0 1 348.406 2.178 10 10 EECEMN C[C@H]([NH2+]CCC1CS(=O)(=O)C1)c1ccc(Br)cc1[O-] ZINC000786952347 691800739 /nfs/dbraw/zinc/80/07/39/691800739.db2.gz VYWYBMYPCGJBRJ-VIFPVBQESA-N 0 1 348.262 2.240 10 10 EECEMN COc1ccc(O)c([C@@H](C)NC(=O)N[C@@H](C)Cc2cc(C)[nH]n2)c1 ZINC000124554578 1198621158 /nfs/dbraw/zinc/62/11/58/1198621158.db2.gz XHDCFKFEWDCXFJ-CMPLNLGQSA-N 0 1 332.404 2.424 10 10 EECEMN [O-]c1ccc(Br)cc1C[NH2+]C[C@H]1C[C@@H]2COC[C@@H]2O1 ZINC000724600943 1230669237 /nfs/dbraw/zinc/66/92/37/1230669237.db2.gz TVMCEYYRZYSFCX-QKCSRTOESA-N 0 1 328.206 2.048 10 10 EECEMN CN(C)c1ccc(CN[C@@H](c2cnn(C)c2)C2(CO)CCC2)cc1 ZINC000852073073 1291982181 /nfs/dbraw/zinc/98/21/81/1291982181.db2.gz OTALFNZIZJWYEI-SFHVURJKSA-N 0 1 328.460 2.480 10 10 EECEMN COC(=O)C=Cc1ccc(N2CCCc3[nH]ncc3C2)c([N+](=O)[O-])c1 ZINC000852968501 1292244743 /nfs/dbraw/zinc/24/47/43/1292244743.db2.gz VPRIRCZEWRIOOI-FNORWQNLSA-N 0 1 342.355 2.457 10 10 EECEMN O=C1OC[C@H]2CN(Cc3ccc(N4CCCCC4)c([N+](=O)[O-])c3)C[C@@H]12 ZINC000862544600 1295873608 /nfs/dbraw/zinc/87/36/08/1295873608.db2.gz CGWGIDWVQFEFCQ-HUUCEWRRSA-N 0 1 345.399 2.190 10 10 EECEMN CNS(=O)(=O)C[C@H]1CCC[N@H+](Cc2cc(Cl)c(C)cc2[O-])C1 ZINC000862549944 1295876783 /nfs/dbraw/zinc/87/67/83/1295876783.db2.gz AVXPZIMRPJNQRE-LBPRGKRZSA-N 0 1 346.880 2.115 10 10 EECEMN CNS(=O)(=O)C[C@H]1CCC[N@@H+](Cc2cc(Cl)c(C)cc2[O-])C1 ZINC000862549944 1295876796 /nfs/dbraw/zinc/87/67/96/1295876796.db2.gz AVXPZIMRPJNQRE-LBPRGKRZSA-N 0 1 346.880 2.115 10 10 EECEMN Cc1cc([O-])c(C[N@@H+]2CCC[C@H](CNS(C)(=O)=O)C2)c(Cl)c1 ZINC000840908268 1315433428 /nfs/dbraw/zinc/43/34/28/1315433428.db2.gz RDXHKHCLQHHWNE-GFCCVEGCSA-N 0 1 346.880 2.115 10 10 EECEMN Cc1cc([O-])c(C[N@H+]2CCC[C@H](CNS(C)(=O)=O)C2)c(Cl)c1 ZINC000840908268 1315433432 /nfs/dbraw/zinc/43/34/32/1315433432.db2.gz RDXHKHCLQHHWNE-GFCCVEGCSA-N 0 1 346.880 2.115 10 10 EECEMN O=C(c1cc2cc(O)c(O)cc2s1)N1CCC[C@H]1c1nnc[nH]1 ZINC001641970347 1352727502 /nfs/dbraw/zinc/72/75/02/1352727502.db2.gz IGLNATIKONYRLU-VIFPVBQESA-N 0 1 330.369 2.408 10 10 EECEMN CN(C)S(=O)(=O)[C@@H]1CCC[N@H+](Cc2ccc3ccccc3c2[O-])C1 ZINC000816607767 784148772 /nfs/dbraw/zinc/14/87/72/784148772.db2.gz FIVXPWIQEFIOET-MRXNPFEDSA-N 0 1 348.468 2.401 10 10 EECEMN CN(C)S(=O)(=O)[C@@H]1CCC[N@@H+](Cc2ccc3ccccc3c2[O-])C1 ZINC000816607767 784148777 /nfs/dbraw/zinc/14/87/77/784148777.db2.gz FIVXPWIQEFIOET-MRXNPFEDSA-N 0 1 348.468 2.401 10 10 EECEMN CN(C)c1ccc(CNC(=O)c2ccc(Cc3nc[nH]n3)cc2)cc1 ZINC001539050727 1124043768 /nfs/dbraw/zinc/04/37/68/1124043768.db2.gz WNNOMRNYNZHECB-UHFFFAOYSA-N 0 1 335.411 2.392 10 10 EECEMN COC(=O)/C=C/c1ccc(N2CCN(CC3CC3)CC2)c([N+](=O)[O-])c1 ZINC000052472634 463082410 /nfs/dbraw/zinc/08/24/10/463082410.db2.gz SANCCHUWGNPDCI-FNORWQNLSA-N 0 1 345.399 2.313 10 10 EECEMN CC[C@H](O)CN1CCN(Cc2cc(Br)ccc2O)CC1 ZINC000123463054 463344144 /nfs/dbraw/zinc/34/41/44/463344144.db2.gz JYPPKMMJOZVBQS-AWEZNQCLSA-N 0 1 343.265 2.043 10 10 EECEMN COCCc1noc(CN(C)Cc2cc(Cl)c(F)cc2O)n1 ZINC000295497630 464859478 /nfs/dbraw/zinc/85/94/78/464859478.db2.gz YDZQYHQUUXIXIL-UHFFFAOYSA-N 0 1 329.759 2.389 10 10 EECEMN C[C@@H]1C[C@H]1N1C[C@H]([NH2+]Cc2cc(Br)ccc2[O-])CC1=O ZINC000361390324 465956118 /nfs/dbraw/zinc/95/61/18/465956118.db2.gz MVEGNHBWYUXFIW-OASPWFOLSA-N 0 1 339.233 2.254 10 10 EECEMN COC[C@H]1CN(Cc2c(O)c(C(=O)OC)cc3ccccc32)CCO1 ZINC000742157338 578128164 /nfs/dbraw/zinc/12/81/64/578128164.db2.gz KRKUCJXQMOJGSP-CQSZACIVSA-N 0 1 345.395 2.179 10 10 EECEMN CN1C[C@H](CC[NH2+]Cc2cc(Br)ccc2[O-])CC1=O ZINC000723535618 676581728 /nfs/dbraw/zinc/58/17/28/676581728.db2.gz HRKMXKXUEDZIOZ-SNVBAGLBSA-N 0 1 327.222 2.113 10 10 EECEMN COC(=O)c1c(CN2CCC[C@@H](O)CC2)c2cc(F)ccc2n1C ZINC000894866701 683240048 /nfs/dbraw/zinc/24/00/48/683240048.db2.gz YLYCSGQWMVTBMF-CYBMUJFWSA-N 0 1 334.391 2.451 10 10 EECEMN COc1ccc(N2CCN(Cc3n[nH]c(C)c3C)CC2)c(OC)c1 ZINC000895454363 684609015 /nfs/dbraw/zinc/60/90/15/684609015.db2.gz KQEZFCFQYFGGQD-UHFFFAOYSA-N 0 1 330.432 2.366 10 10 EECEMN C[C@@H]1CC[C@@H](C(N)=O)C[N@H+]1Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000159564804 1208480392 /nfs/dbraw/zinc/48/03/92/1208480392.db2.gz LEDOQIIBZQLRPX-RKDXNWHRSA-N 0 1 327.768 2.040 10 10 EECEMN C[C@@H]1CC[C@@H]([NH2+]Cc2ccc(Br)cc2[O-])CS1(=O)=O ZINC000827164300 1250320789 /nfs/dbraw/zinc/32/07/89/1250320789.db2.gz FRCDXFXFRNTERY-BXKDBHETSA-N 0 1 348.262 2.210 10 10 EECEMN Cc1nc(C)c(CNCc2ccc(N3CCC[C@H](C(N)=O)C3)cc2)o1 ZINC000862294563 1295784868 /nfs/dbraw/zinc/78/48/68/1295784868.db2.gz MVWFLCQVLMKLCT-INIZCTEOSA-N 0 1 342.443 2.283 10 10 EECEMN CNS(=O)(=O)C[C@@H]1CCC[N@H+](Cc2cc(Cl)c(C)cc2[O-])C1 ZINC000862549943 1295877041 /nfs/dbraw/zinc/87/70/41/1295877041.db2.gz AVXPZIMRPJNQRE-GFCCVEGCSA-N 0 1 346.880 2.115 10 10 EECEMN CNS(=O)(=O)C[C@@H]1CCC[N@@H+](Cc2cc(Cl)c(C)cc2[O-])C1 ZINC000862549943 1295877051 /nfs/dbraw/zinc/87/70/51/1295877051.db2.gz AVXPZIMRPJNQRE-GFCCVEGCSA-N 0 1 346.880 2.115 10 10 EECEMN O=C(NCc1ccc(N2CCCC2)cc1)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000841709888 1315601705 /nfs/dbraw/zinc/60/17/05/1315601705.db2.gz OFYXLCCCVGDALB-CALCHBBNSA-N 0 1 328.460 2.323 10 10 EECEMN CCN(OC)C(=O)CNCc1ccc(N(C)C)cc1C(F)(F)F ZINC000842769201 1315770391 /nfs/dbraw/zinc/77/03/91/1315770391.db2.gz LRNDRMUEUORBDK-UHFFFAOYSA-N 0 1 333.354 2.271 10 10 EECEMN CCOC(=O)c1cc(NC(=O)c2cc3cc(O)c(O)cc3s2)n[nH]1 ZINC001624436389 1352421516 /nfs/dbraw/zinc/42/15/16/1352421516.db2.gz XCHRRTNITDQZIR-UHFFFAOYSA-N 0 1 347.352 2.465 10 10 EECEMN C[C@@H]1CCC[N@H+](Cc2ccc(N3CCN(C)CC3)cc2)[C@H]1C(=O)[O-] ZINC000818631082 785310790 /nfs/dbraw/zinc/31/07/90/785310790.db2.gz CAOUOGFEGAMLJZ-CRAIPNDOSA-N 0 1 331.460 2.124 10 10 EECEMN C[C@@H]1CCC[N@@H+](Cc2ccc(N3CCN(C)CC3)cc2)[C@H]1C(=O)[O-] ZINC000818631082 785310799 /nfs/dbraw/zinc/31/07/99/785310799.db2.gz CAOUOGFEGAMLJZ-CRAIPNDOSA-N 0 1 331.460 2.124 10 10 EECEMN O=S1(=O)CCN(Cc2c(O)ccc(Cl)c2F)[C@@H]2CCC[C@H]21 ZINC000825203203 788497265 /nfs/dbraw/zinc/49/72/65/788497265.db2.gz YMSDPZXQWCPGOB-DGCLKSJQSA-N 0 1 333.812 2.336 10 10 EECEMN NC(=O)[C@H]1CCC[C@@H]([NH2+]Cc2ccc(Br)cc2[O-])C1 ZINC000825297769 788555196 /nfs/dbraw/zinc/55/51/96/788555196.db2.gz MYNPXMKABTWSIP-JOYOIKCWSA-N 0 1 327.222 2.288 10 10 EECEMN CNC(=O)c1ccc(NCc2cc(Cl)cc(Cl)c2O)nn1 ZINC000808090161 812453763 /nfs/dbraw/zinc/45/37/63/812453763.db2.gz RJCLOVZNDIHADO-UHFFFAOYSA-N 0 1 327.171 2.461 10 10 EECEMN CC[N@@H+](Cc1cc(Br)ccc1[O-])C[C@H](O)C(C)(C)O ZINC001459566754 1110224073 /nfs/dbraw/zinc/22/40/73/1110224073.db2.gz BMPJVJDEFNUMPC-ZDUSSCGKSA-N 0 1 332.238 2.108 10 10 EECEMN CC[N@H+](Cc1cc(Br)ccc1[O-])C[C@H](O)C(C)(C)O ZINC001459566754 1110224075 /nfs/dbraw/zinc/22/40/75/1110224075.db2.gz BMPJVJDEFNUMPC-ZDUSSCGKSA-N 0 1 332.238 2.108 10 10 EECEMN Cc1nnc([C@@H]2CN(Cc3c(O)ccc(Cl)c3F)CCO2)[nH]1 ZINC000191425531 237257871 /nfs/dbraw/zinc/25/78/71/237257871.db2.gz RDMNICIWBDMWIW-LBPRGKRZSA-N 0 1 326.759 2.185 10 10 EECEMN Cc1nc([C@@H]2CN(Cc3c(O)ccc(Cl)c3F)CCO2)n[nH]1 ZINC000191425531 237257897 /nfs/dbraw/zinc/25/78/97/237257897.db2.gz RDMNICIWBDMWIW-LBPRGKRZSA-N 0 1 326.759 2.185 10 10 EECEMN COc1ccc(N2CCN(CCCNC(=O)[C@@H]3CC3(C)C)CC2)cc1 ZINC000152317068 463675168 /nfs/dbraw/zinc/67/51/68/463675168.db2.gz GTYMCWSQWDIJCX-SFHVURJKSA-N 0 1 345.487 2.370 10 10 EECEMN CN(C)c1ccc(CNC(=O)CN2CCC[C@@]3(CCCOC3)C2)cc1 ZINC000747847126 577951367 /nfs/dbraw/zinc/95/13/67/577951367.db2.gz LJTMOGNIEGTPDR-HXUWFJFHSA-N 0 1 345.487 2.261 10 10 EECEMN O=C(NCc1cc(Br)ccc1O)[C@H]1CCCN1C1CC1 ZINC000804738546 675611482 /nfs/dbraw/zinc/61/14/82/675611482.db2.gz UMBVGMHCGBQLBO-CYBMUJFWSA-N 0 1 339.233 2.398 10 10 EECEMN CCOC(=O)c1n[n-]c([C@@H](C)[NH2+]CC=Cc2ccc(N(C)C)cc2)n1 ZINC000895237428 684342781 /nfs/dbraw/zinc/34/27/81/684342781.db2.gz HCZUVKGIGDFKQG-FMFIFOJESA-N 0 1 343.431 2.411 10 10 EECEMN COc1ccc(N2CC[C@H](NC(=O)[C@@H]3CCN3C(C)(C)C)C2)cc1 ZINC000898581226 693382971 /nfs/dbraw/zinc/38/29/71/693382971.db2.gz VHPMYWARXKTNQU-YOEHRIQHSA-N 0 1 331.460 2.263 10 10 EECEMN Cn1cc(Br)c(C[NH2+]Cc2ccc(F)c(F)c2[O-])n1 ZINC000703287461 1196421319 /nfs/dbraw/zinc/42/13/19/1196421319.db2.gz VZLFWEIQSYJKNK-UHFFFAOYSA-N 0 1 332.148 2.456 10 10 EECEMN CCN(CC)CCS(=O)(=O)N[C@@H](C)c1ccc(N(C)C)cc1 ZINC000810065558 1199254520 /nfs/dbraw/zinc/25/45/20/1199254520.db2.gz WXAFFFCACOYTSD-AWEZNQCLSA-N 0 1 327.494 2.075 10 10 EECEMN Cc1cc([O-])c(C[NH2+]C[C@@H]2CCCCN2S(C)(=O)=O)cc1Cl ZINC000825893125 1199729980 /nfs/dbraw/zinc/72/99/80/1199729980.db2.gz PRZKJIZZTLDOQV-ZDUSSCGKSA-N 0 1 346.880 2.258 10 10 EECEMN CC(=O)c1cc(F)cc(CN2CCC([C@@H]3COC(=O)N3)CC2)c1O ZINC000932781868 1207677286 /nfs/dbraw/zinc/67/72/86/1207677286.db2.gz YOGQOFQQYMLWBK-HNNXBMFYSA-N 0 1 336.363 2.054 10 10 EECEMN [O-]c1c(Br)cccc1C[NH2+]C[C@@H]1CNCCC1(F)F ZINC000903955262 1242700245 /nfs/dbraw/zinc/70/02/45/1242700245.db2.gz OAOFZKSWNJEEHE-JTQLQIEISA-N 0 1 335.192 2.489 10 10 EECEMN CC(=O)c1cc(Cl)cc(C[N@@H+]2CC[C@@H](Cn3ccnn3)C2)c1[O-] ZINC000852314903 1292089669 /nfs/dbraw/zinc/08/96/69/1292089669.db2.gz NDJHQWSHWAPGRJ-GFCCVEGCSA-N 0 1 334.807 2.362 10 10 EECEMN CC(=O)c1cc(Cl)cc(C[N@H+]2CC[C@@H](Cn3ccnn3)C2)c1[O-] ZINC000852314903 1292089679 /nfs/dbraw/zinc/08/96/79/1292089679.db2.gz NDJHQWSHWAPGRJ-GFCCVEGCSA-N 0 1 334.807 2.362 10 10 EECEMN COc1ccc(N2CC[C@H](NC(=O)[C@@H]3CCCN3C3CC3)C2)cc1 ZINC000855226514 1293118979 /nfs/dbraw/zinc/11/89/79/1293118979.db2.gz QFVGMKPCNICGLE-KSSFIOAISA-N 0 1 329.444 2.017 10 10 EECEMN COCC(COC)N1CCN(C/C=C\c2ccc(N(C)C)cc2)CC1 ZINC000840954044 1315445255 /nfs/dbraw/zinc/44/52/55/1315445255.db2.gz FUXXKPIZQOQUDK-WAYWQWQTSA-N 0 1 347.503 2.045 10 10 EECEMN COc1ccc(N2CC[C@H](N[C@H](C(N)=O)c3ccc(F)cc3)C2)cc1 ZINC000849321552 1339152960 /nfs/dbraw/zinc/15/29/60/1339152960.db2.gz HVFXBVNVWBYCOF-YJBOKZPZSA-N 0 1 343.402 2.229 10 10 EECEMN COc1ccc(N(C)CC2=Nc3ccccc3S(=O)(=O)N2)cc1 ZINC001654957780 1354161856 /nfs/dbraw/zinc/16/18/56/1354161856.db2.gz OUYFHRHLFJTFBZ-UHFFFAOYSA-N 0 1 331.397 2.154 10 10 EECEMN C[C@H]1CCC[N@H+](Cc2ccc(N3CCN(C)CC3)cc2)[C@H]1C(=O)[O-] ZINC000818631083 785309692 /nfs/dbraw/zinc/30/96/92/785309692.db2.gz CAOUOGFEGAMLJZ-MAUKXSAKSA-N 0 1 331.460 2.124 10 10 EECEMN C[C@H]1CCC[N@@H+](Cc2ccc(N3CCN(C)CC3)cc2)[C@H]1C(=O)[O-] ZINC000818631083 785309702 /nfs/dbraw/zinc/30/97/02/785309702.db2.gz CAOUOGFEGAMLJZ-MAUKXSAKSA-N 0 1 331.460 2.124 10 10 EECEMN O[C@H]1COCCN(Cc2ccc3c(c2)CCN3Cc2ccccc2)C1 ZINC000824626315 788263513 /nfs/dbraw/zinc/26/35/13/788263513.db2.gz WITLUDJXZCFUHH-HXUWFJFHSA-N 0 1 338.451 2.442 10 10 EECEMN COc1ccc(N2CCN(c3nc(N)nc4c3CCCC4)CC2)cc1 ZINC000825517875 788663454 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EECEMN CC[C@H]([NH2+]C[C@@]1(OC)CCS(=O)(=O)C1)c1cc(Cl)ccc1[O-] ZINC000903364850 1240318044 /nfs/dbraw/zinc/31/80/44/1240318044.db2.gz COAWWXOSYSLVMA-ZFWWWQNUSA-N 0 1 347.864 2.290 10 10 EECEMN COc1cc(Cl)cc(CN2CC[C@@H](N(C)C(=O)N(C)C)C2)c1O ZINC000827545242 1248407830 /nfs/dbraw/zinc/40/78/30/1248407830.db2.gz XROYQNZWRMRSTJ-CYBMUJFWSA-N 0 1 341.839 2.242 10 10 EECEMN CCOCc1cc(CN[C@@H]2CC[C@@H](C)S(=O)(=O)C2)ccc1OC ZINC000850367627 1277202576 /nfs/dbraw/zinc/20/25/76/1277202576.db2.gz AWXUQHWBZFVVMY-CZUORRHYSA-N 0 1 341.473 2.287 10 10 EECEMN CO[C@H](C(=O)NCc1cc(Cl)cc(Cl)c1O)[C@@H]1CCOC1 ZINC000854474738 1292798111 /nfs/dbraw/zinc/79/81/11/1292798111.db2.gz NCTNEWMZNXOHED-OQPBUACISA-N 0 1 334.199 2.367 10 10 EECEMN CCOC(=O)c1cnn2c1[nH]c(CN1CC(C)=C[C@H](C)C1)cc2=O ZINC000797526538 1304764871 /nfs/dbraw/zinc/76/48/71/1304764871.db2.gz TVAIPFBPZNSSNI-NSHDSACASA-N 0 1 330.388 2.010 10 10 EECEMN Cc1ccc(CN2CC[C@H](NC(=O)c3cccc(O)c3O)C2)cc1 ZINC001558018215 1342463069 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C[C@@H](NCc1cc(F)c(N2CCOCC2)c(F)c1)c1ccnnc1 ZINC000926561039 1206227593 /nfs/dbraw/zinc/22/75/93/1206227593.db2.gz XJGHMEPZCOSFCT-GFCCVEGCSA-N 0 1 334.370 2.442 10 10 EECEMN COc1cc(O)c(CN2CCOc3ccc(N)cc3C2)cc1OC ZINC000903945147 1242640404 /nfs/dbraw/zinc/64/04/04/1242640404.db2.gz QXNXIPRQWMCYTF-UHFFFAOYSA-N 0 1 330.384 2.386 10 10 EECEMN Cc1cc(CN2CCN(Cc3ccnn3C)CC2)ccc1N(C)C ZINC001198741167 1285314714 /nfs/dbraw/zinc/31/47/14/1285314714.db2.gz DSXBDELRMLSCOM-UHFFFAOYSA-N 0 1 327.476 2.112 10 10 EECEMN CC(C)OC[C@H](N)C(=O)N(C)Cc1ccc(N2CCCCC2)cc1 ZINC000852777189 1292195469 /nfs/dbraw/zinc/19/54/69/1292195469.db2.gz KGSWZFUJACRDOQ-SFHVURJKSA-N 0 1 333.476 2.388 10 10 EECEMN CNc1cnc(C(=O)NCc2cc(Cl)cc(Cl)c2O)cn1 ZINC001298840443 1330126644 /nfs/dbraw/zinc/12/66/44/1330126644.db2.gz AQRFNOIZLUMJIH-UHFFFAOYSA-N 0 1 327.171 2.461 10 10 EECEMN CN(C)c1cc(F)c(CN2C[C@H](O)CC3(CCOCC3)C2)cc1F ZINC001119517381 1309096445 /nfs/dbraw/zinc/09/64/45/1309096445.db2.gz SHIMVDHHWMGOFF-CQSZACIVSA-N 0 1 340.414 2.394 10 10 EECEMN Cc1cc(Br)c([O-])c(CN[C@@H](C[NH3+])C(F)(F)F)c1 ZINC000848714736 1338745597 /nfs/dbraw/zinc/74/55/97/1338745597.db2.gz UITBABWVLAHAOC-VIFPVBQESA-N 0 1 327.144 2.442 10 10 EECEMN COc1ccc(N2CC[C@@H](N[C@@H](C(N)=O)c3ccc(F)cc3)C2)cc1 ZINC000849321549 1339152676 /nfs/dbraw/zinc/15/26/76/1339152676.db2.gz HVFXBVNVWBYCOF-CRAIPNDOSA-N 0 1 343.402 2.229 10 10 EECEMN CN1CCN(C[C@H](O)CNc2ccc(Nc3ccccc3)cc2)CC1 ZINC000819395608 785528166 /nfs/dbraw/zinc/52/81/66/785528166.db2.gz NKFNDJJOCXFEJA-HXUWFJFHSA-N 0 1 340.471 2.450 10 10 EECEMN CCn1nc2c(cc1=O)CN(Cc1cc(Cl)c(C)cc1O)CC2 ZINC000824890193 788354411 /nfs/dbraw/zinc/35/44/11/788354411.db2.gz YJMYFHRKJFBDIH-UHFFFAOYSA-N 0 1 333.819 2.489 10 10 EECEMN CN(Cc1ccc(N2CCCC2)cc1)C(=O)CN(C)[C@@H]1CCC[C@H]1O ZINC001540567309 1124086680 /nfs/dbraw/zinc/08/66/80/1124086680.db2.gz HPDXGITXHHIMHG-RTBURBONSA-N 0 1 345.487 2.090 10 10 EECEMN [O-]c1c(F)cc(Br)cc1C[N@@H+]1CC[C@@](O)(C(F)F)C1 ZINC000894889637 683332640 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C[C@H]([NH2+][C@H]1CNCC2(CCOCC2)C1)c1cc([N+](=O)[O-])ccc1[O-] ZINC000925791615 1206154343 /nfs/dbraw/zinc/15/43/43/1206154343.db2.gz MCWUROMFIKRGJO-QWHCGFSZSA-N 0 1 335.404 2.110 10 10 EECEMN Oc1ccccc1C[N@H+](C[C@H]1CCC2(COC2)O1)C[C@@H]1CCCO1 ZINC000929973192 1206523736 /nfs/dbraw/zinc/52/37/36/1206523736.db2.gz XYRSXFJVHSVSJK-DLBZAZTESA-N 0 1 333.428 2.321 10 10 EECEMN Cc1cc(Cl)cc(C[NH2+][C@H]2CCC[C@@H]2CNS(C)(=O)=O)c1[O-] ZINC000800541685 1234289296 /nfs/dbraw/zinc/28/92/96/1234289296.db2.gz QICCGSIZPYPJQZ-RISCZKNCSA-N 0 1 346.880 2.162 10 10 EECEMN [O-]c1cc(Br)ccc1C[N@@H+]1CC[C@@H](Cn2ccnn2)C1 ZINC000826851083 1248091667 /nfs/dbraw/zinc/09/16/67/1248091667.db2.gz CMZYYGANGPXNJL-LLVKDONJSA-N 0 1 337.221 2.268 10 10 EECEMN [O-]c1cc(Br)ccc1C[N@H+]1CC[C@@H](Cn2ccnn2)C1 ZINC000826851083 1248091678 /nfs/dbraw/zinc/09/16/78/1248091678.db2.gz CMZYYGANGPXNJL-LLVKDONJSA-N 0 1 337.221 2.268 10 10 EECEMN COc1cc(O)c(CN2CCN(c3cnccc3C)CC2)cc1OC ZINC000798961663 1305123654 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CC(=O)c1cc(F)cc(C[N@H+]2CCC[C@H](c3nnc(N)o3)C2)c1[O-] ZINC001655203496 1354167774 /nfs/dbraw/zinc/16/77/74/1354167774.db2.gz VAWMMAXYSFIDCA-JTQLQIEISA-N 0 1 334.351 2.079 10 10 EECEMN C[C@@H](C(=O)NCc1ccc(N2CCN(C)CC2)cc1)c1ccncc1 ZINC000918839792 769414185 /nfs/dbraw/zinc/41/41/85/769414185.db2.gz VTEKCERTGQQJTP-MRXNPFEDSA-N 0 1 338.455 2.253 10 10 EECEMN COc1ccc(N2CC[C@H](CNC(=O)C(C)(C)c3cnc[nH]3)C2)cc1 ZINC000819588786 785598155 /nfs/dbraw/zinc/59/81/55/785598155.db2.gz OPSRVBGSPLABBZ-CQSZACIVSA-N 0 1 342.443 2.339 10 10 EECEMN COC[C@@H]1C[C@@H](O)CN1Cc1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000846046854 790036265 /nfs/dbraw/zinc/03/62/65/790036265.db2.gz DDQNFLMZZZIPSJ-JKSUJKDBSA-N 0 1 349.431 2.167 10 10 EECEMN C[C@@H]([NH2+]CCC1CS(=O)(=O)C1)c1cc(Br)ccc1[O-] ZINC000786944267 806957968 /nfs/dbraw/zinc/95/79/68/806957968.db2.gz DXYKZZSOABKKNG-SECBINFHSA-N 0 1 348.262 2.240 10 10 EECEMN NC(=O)[C@H](NCc1cc(Br)ccc1O)c1ccccc1 ZINC000069777999 463324623 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C[N@H+]1CCC[C@H](NC(=O)NCc2cccc(Br)c2[O-])C1 ZINC000764790249 577488566 /nfs/dbraw/zinc/48/85/66/577488566.db2.gz ITFXRJYWBFGNMR-NSHDSACASA-N 0 1 342.237 2.048 10 10 EECEMN C/C=C\C[C@@H](NCc1ccc(N2CCN(C)CC2)cc1)C(=O)OCC ZINC000763360183 577719809 /nfs/dbraw/zinc/71/98/09/577719809.db2.gz BASAZHWOIBCPFS-GJEJWFRCSA-N 0 1 345.487 2.426 10 10 EECEMN COc1cccc(CN2CCc3nc[nH]c3C23CCOCC3)c1O ZINC000895070007 683690127 /nfs/dbraw/zinc/69/01/27/683690127.db2.gz AKUUARVFVUKUAG-UHFFFAOYSA-N 0 1 329.400 2.188 10 10 EECEMN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)[C@@H](O)c1c[nH]cn1 ZINC000864636993 1197857310 /nfs/dbraw/zinc/85/73/10/1197857310.db2.gz DRFHCYDTWTUPGK-KRWDZBQOSA-N 0 1 328.416 2.092 10 10 EECEMN C[C@H]([NH2+]C[C@@]12COC(=O)N1CCOC2)c1ccc2ccccc2c1[O-] ZINC000866520998 1201539787 /nfs/dbraw/zinc/53/97/87/1201539787.db2.gz JLIBCHSLMQJHID-ORAYPTAESA-N 0 1 342.395 2.417 10 10 EECEMN C[C@H]1CC[C@@H](C(N)=O)C[N@H+]1Cc1cccc(Br)c1[O-] ZINC000159615386 1208485437 /nfs/dbraw/zinc/48/54/37/1208485437.db2.gz 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COCC(=O)NC1CC[NH+](Cc2c([O-])cc(C)cc2Cl)CC1 ZINC000840910557 1315433391 /nfs/dbraw/zinc/43/33/91/1315433391.db2.gz ITZUTUWPKONMFU-UHFFFAOYSA-N 0 1 326.824 2.081 10 10 EECEMN CNC(=O)CCOC1CC[NH+](Cc2c([O-])cc(C)cc2Cl)CC1 ZINC000840924390 1315437930 /nfs/dbraw/zinc/43/79/30/1315437930.db2.gz ZPVXRXFDIUGHNJ-UHFFFAOYSA-N 0 1 340.851 2.471 10 10 EECEMN CC(=O)c1cc(F)cc(CN2CCC[C@@H](c3nnc(N)o3)C2)c1O ZINC001655203497 1354167915 /nfs/dbraw/zinc/16/79/15/1354167915.db2.gz VAWMMAXYSFIDCA-SNVBAGLBSA-N 0 1 334.351 2.079 10 10 EECEMN CC(=O)c1cc(F)cc(C[N@@H+]2CCC[C@@H](c3nnc(N)o3)C2)c1[O-] ZINC001655203497 1354167916 /nfs/dbraw/zinc/16/79/16/1354167916.db2.gz VAWMMAXYSFIDCA-SNVBAGLBSA-N 0 1 334.351 2.079 10 10 EECEMN CC(=O)c1cc(F)cc(C[N@H+]2CCC[C@@H](c3nnc(N)o3)C2)c1[O-] ZINC001655203497 1354167918 /nfs/dbraw/zinc/16/79/18/1354167918.db2.gz VAWMMAXYSFIDCA-SNVBAGLBSA-N 0 1 334.351 2.079 10 10 EECEMN C[C@H]1CCC[N@@H+](Cc2ccc(N3CCOCC3)c(F)c2)[C@@H]1C(=O)[O-] ZINC000818631099 785310448 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Oc1c(Br)cccc1C[NH2+]C1(c2nnn[n-]2)CCCC1 ZINC000735407102 578152382 /nfs/dbraw/zinc/15/23/82/578152382.db2.gz CBZFEKBQUYAULF-UHFFFAOYSA-N 0 1 338.209 2.227 10 10 EECEMN COC(=O)[C@H](CF)NCc1cc(Cl)cc(Br)c1O ZINC000894782370 683092917 /nfs/dbraw/zinc/09/29/17/683092917.db2.gz YKEHEMMIWGPUGB-VIFPVBQESA-N 0 1 340.576 2.409 10 10 EECEMN COCC[N@H+](Cc1cc(Br)ccc1[O-])[C@@H]1CCOC1 ZINC000787333877 692443381 /nfs/dbraw/zinc/44/33/81/692443381.db2.gz DMVJTQWTVIIPCO-CYBMUJFWSA-N 0 1 330.222 2.392 10 10 EECEMN COCC[N@@H+](Cc1cc(Br)ccc1[O-])[C@@H]1CCOC1 ZINC000787333877 692443386 /nfs/dbraw/zinc/44/33/86/692443386.db2.gz DMVJTQWTVIIPCO-CYBMUJFWSA-N 0 1 330.222 2.392 10 10 EECEMN O=C1O[C@@H](C[NH2+]Cc2ccc(Br)cc2[O-])CN1C1CC1 ZINC000826538744 1204221211 /nfs/dbraw/zinc/22/12/11/1204221211.db2.gz JHGVKYMEDPPBCS-LBPRGKRZSA-N 0 1 341.205 2.228 10 10 EECEMN C[C@H]1CC[C@@H]([NH2+]Cc2ccc(Br)cc2[O-])CS1(=O)=O ZINC000827164304 1250320141 /nfs/dbraw/zinc/32/01/41/1250320141.db2.gz FRCDXFXFRNTERY-JOYOIKCWSA-N 0 1 348.262 2.210 10 10 EECEMN COc1ccc(N2CC[C@@H](NC(=O)c3cnccc3N(C)C)C2)cc1 ZINC000855224968 1293117832 /nfs/dbraw/zinc/11/78/32/1293117832.db2.gz GZCQYXLLPKAMBO-CQSZACIVSA-N 0 1 340.427 2.165 10 10 EECEMN COCCO[C@@H]1C[C@@H](CO)C[N@H+](Cc2c([O-])cc(C)cc2Cl)C1 ZINC000840941262 1315442066 /nfs/dbraw/zinc/44/20/66/1315442066.db2.gz VARWMDDXRPBGSC-ZIAGYGMSSA-N 0 1 343.851 2.200 10 10 EECEMN COCCO[C@@H]1C[C@@H](CO)C[N@@H+](Cc2c([O-])cc(C)cc2Cl)C1 ZINC000840941262 1315442069 /nfs/dbraw/zinc/44/20/69/1315442069.db2.gz VARWMDDXRPBGSC-ZIAGYGMSSA-N 0 1 343.851 2.200 10 10 EECEMN Cc1cc(N(C)C)ccc1C[C@H](C)NC(=O)Cc1n[nH]c(C2CC2)n1 ZINC001142419156 1315600879 /nfs/dbraw/zinc/60/08/79/1315600879.db2.gz PDICTNPERBFTNV-ZDUSSCGKSA-N 0 1 341.459 2.346 10 10 EECEMN O=C(Nc1nnc(-c2ccncc2)s1)c1c(F)ccc(O)c1O ZINC001611075083 1352294073 /nfs/dbraw/zinc/29/40/73/1352294073.db2.gz WSUAMRPSCNRHKT-UHFFFAOYSA-N 0 1 332.316 2.403 10 10 EECEMN Cc1cc(CNC[C@@H](C)NC(=O)c2ccc(N=NC(N)=O)cc2)on1 ZINC001699391754 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C[C@@H]1OCC[C@H]1[N@H+](CCO)Cc1cc(Br)ccc1[O-] ZINC000825130285 788450678 /nfs/dbraw/zinc/45/06/78/788450678.db2.gz RQPYLIXGRRBZJZ-GXFFZTMASA-N 0 1 330.222 2.126 10 10 EECEMN C[C@@H]1OCC[C@H]1[N@@H+](CCO)Cc1cc(Br)ccc1[O-] ZINC000825130285 788450681 /nfs/dbraw/zinc/45/06/81/788450681.db2.gz RQPYLIXGRRBZJZ-GXFFZTMASA-N 0 1 330.222 2.126 10 10 EECEMN O=S1(=O)CCN(Cc2cc(Cl)cc(F)c2O)[C@@H]2CCC[C@H]21 ZINC000825200513 788524052 /nfs/dbraw/zinc/52/40/52/788524052.db2.gz DSGQRFSFIXILIL-CHWSQXEVSA-N 0 1 333.812 2.336 10 10 EECEMN O=S1(=O)CCC[C@@H]1CC[NH2+]Cc1c([O-])cccc1Br ZINC000714327048 794920695 /nfs/dbraw/zinc/92/06/95/794920695.db2.gz IAGOPYMIXYYYEV-SNVBAGLBSA-N 0 1 348.262 2.212 10 10 EECEMN O=C(NCc1ccc(=O)[nH]n1)NCc1cc(Cl)cc(Cl)c1O ZINC001470289196 1110504141 /nfs/dbraw/zinc/50/41/41/1110504141.db2.gz AGBQUUISNAJEGP-UHFFFAOYSA-N 0 1 343.170 2.194 10 10 EECEMN CCN(CC)c1ccc(CN(C)C(=O)CN(C)[C@@H]2CCC[C@H]2O)cc1 ZINC001540537649 1124085669 /nfs/dbraw/zinc/08/56/69/1124085669.db2.gz 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Cn1c(=O)ccc2ccc(NC(=O)c3c(F)ccc(O)c3O)cc21 ZINC001472553100 1110559087 /nfs/dbraw/zinc/55/90/87/1110559087.db2.gz WMVDLNVLVWSRDN-UHFFFAOYSA-N 0 1 328.299 2.341 10 10 EECEMN O=[N+]([O-])c1cc(Cl)cc(C[N@H+]2CCC[C@H](n3cncn3)C2)c1[O-] ZINC000119498138 462905919 /nfs/dbraw/zinc/90/59/19/462905919.db2.gz ZAVOEEVZAQBZIJ-LBPRGKRZSA-N 0 1 337.767 2.382 10 10 EECEMN COc1cccc(CN2CCN(Cc3c(C)nn(C)c3C)CC2)c1O ZINC000121456917 463138798 /nfs/dbraw/zinc/13/87/98/463138798.db2.gz LUSBLEOTSHKELX-UHFFFAOYSA-N 0 1 344.459 2.069 10 10 EECEMN CS(=O)(=O)C[C@@H]1CCCN(Cc2cc(Cl)c(F)cc2O)C1 ZINC000293973591 464429094 /nfs/dbraw/zinc/42/90/94/464429094.db2.gz QTXYGOGOWTYDRT-SNVBAGLBSA-N 0 1 335.828 2.441 10 10 EECEMN CN(C)c1ccc2c(c1)OCCN2C(=O)[C@H]1CCc2[nH]cnc2C1 ZINC000611650493 469298041 /nfs/dbraw/zinc/29/80/41/469298041.db2.gz OTDGHLUSHKWJGI-LBPRGKRZSA-N 0 1 326.400 2.006 10 10 EECEMN c1cc(N2CCOCC2)ccc1CN1CCOC[C@H]1C[C@@H]1CCCO1 ZINC000933688918 676831589 /nfs/dbraw/zinc/83/15/89/676831589.db2.gz 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O=C([C@H]1CCCO1)N1CCN(Cc2cc(Cl)c(F)cc2O)CC1 ZINC000294850476 464624302 /nfs/dbraw/zinc/62/43/02/464624302.db2.gz ISBHUUQRHCUTDR-OAHLLOKOSA-N 0 1 342.798 2.008 10 10 EECEMN C[C@@H]([NH2+][C@@H](C)Cn1cncn1)c1ccc(Br)cc1[O-] ZINC000273468094 464717008 /nfs/dbraw/zinc/71/70/08/464717008.db2.gz FGBNFDRWLNNYPN-VHSXEESVSA-N 0 1 325.210 2.486 10 10 EECEMN CCC[N@@H+](Cc1ccccc1[O-])C[C@@H]1CCCN(S(C)(=O)=O)C1 ZINC000085791585 528147790 /nfs/dbraw/zinc/14/77/90/528147790.db2.gz HDLICHJOGLFWCG-HNNXBMFYSA-N 0 1 340.489 2.276 10 10 EECEMN CCC[N@H+](Cc1ccccc1[O-])C[C@@H]1CCCN(S(C)(=O)=O)C1 ZINC000085791585 528147792 /nfs/dbraw/zinc/14/77/92/528147792.db2.gz HDLICHJOGLFWCG-HNNXBMFYSA-N 0 1 340.489 2.276 10 10 EECEMN [O-]c1cc(Br)ccc1C[NH2+]C[C@@H](CO)c1cccnc1 ZINC000825940245 1199876396 /nfs/dbraw/zinc/87/63/96/1199876396.db2.gz QOKBUTDATUSRJW-ZDUSSCGKSA-N 0 1 337.217 2.415 10 10 EECEMN CC(=O)c1cc(F)cc(CN(CC2CC2)[C@@H](C(N)=O)C2CC2)c1O ZINC000879490081 1201099043 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EECEMN COCCO[C@H]1C[C@H](CO)C[N@H+](Cc2c([O-])cc(C)cc2Cl)C1 ZINC000840941171 1315441862 /nfs/dbraw/zinc/44/18/62/1315441862.db2.gz VARWMDDXRPBGSC-KBPBESRZSA-N 0 1 343.851 2.200 10 10 EECEMN COCCO[C@H]1C[C@H](CO)C[N@@H+](Cc2c([O-])cc(C)cc2Cl)C1 ZINC000840941171 1315441866 /nfs/dbraw/zinc/44/18/66/1315441866.db2.gz VARWMDDXRPBGSC-KBPBESRZSA-N 0 1 343.851 2.200 10 10 EECEMN Cc1cnc(N)c(S(=O)(=O)[N-]c2cc(Cl)c([O-])cc2F)c1 ZINC000808114458 812461999 /nfs/dbraw/zinc/46/19/99/812461999.db2.gz ZELBOKGYNNCZBT-UHFFFAOYSA-N 0 1 331.756 2.271 10 10 EECEMN Cc1cnc(N)c(S(=O)(=O)Nc2cc(Cl)c(O)cc2F)c1 ZINC000808114458 812462000 /nfs/dbraw/zinc/46/20/00/812462000.db2.gz ZELBOKGYNNCZBT-UHFFFAOYSA-N 0 1 331.756 2.271 10 10 EECEMN C[C@H]1C[N@@H+](Cc2c([O-])ccc(Cl)c2F)C[C@H]1N1CCOCC1 ZINC000248806729 464804062 /nfs/dbraw/zinc/80/40/62/464804062.db2.gz BQCFZLDFWFSVRZ-SMDDNHRTSA-N 0 1 328.815 2.337 10 10 EECEMN CC(=O)c1cc(F)cc(C[N@H+]2CCCC[C@@H]2[C@@H]2CNC(=O)C2)c1[O-] ZINC000362076638 466536591 /nfs/dbraw/zinc/53/65/91/466536591.db2.gz HOHHXVAOTGBXMA-BLLLJJGKSA-N 0 1 334.391 2.225 10 10 EECEMN COc1ccc(-n2c(C)cc(C(=O)NCc3c[nH]nn3)c2C)cc1 ZINC000748056661 577954224 /nfs/dbraw/zinc/95/42/24/577954224.db2.gz CXTFDZMIWXKKCV-UHFFFAOYSA-N 0 1 325.372 2.151 10 10 EECEMN C[N@H+]1C[C@H]2CCN(Cc3cc(Br)cc(F)c3[O-])[C@H]2C1 ZINC000894843796 683183070 /nfs/dbraw/zinc/18/30/70/683183070.db2.gz YSBDQQZCWSXKPK-RNCFNFMXSA-N 0 1 329.213 2.430 10 10 EECEMN C[C@@H]([NH2+]Cc1ccc(Br)cc1[O-])C1(S(C)(=O)=O)CC1 ZINC000825887885 1199685064 /nfs/dbraw/zinc/68/50/64/1199685064.db2.gz XEKZHEZWPJTORW-SECBINFHSA-N 0 1 348.262 2.210 10 10 EECEMN C[C@@H](NC(=O)C(C)(C)c1cnc[nH]1)c1ccc(N2CCOCC2)cc1 ZINC000857046239 1293706732 /nfs/dbraw/zinc/70/67/32/1293706732.db2.gz ARRJXSUOOWSYRK-CQSZACIVSA-N 0 1 342.443 2.401 10 10 EECEMN C[C@H]([NH2+]C[C@H]1COCCN1C)c1cc(Br)ccc1[O-] ZINC000858522689 1294142493 /nfs/dbraw/zinc/14/24/93/1294142493.db2.gz HNYJODONEGBEKX-JQWIXIFHSA-N 0 1 329.238 2.136 10 10 EECEMN C/C=C/C[C@@H]1CCC[N@@H+](Cc2cc(=O)n3ncc(C(=O)[O-])c3[nH]2)C1 ZINC000863477281 1296301105 /nfs/dbraw/zinc/30/11/05/1296301105.db2.gz YTUGRHKQTMRNQS-QAVQXKDTSA-N 0 1 330.388 2.311 10 10 EECEMN CCS(=O)(=O)N(C)CCC[NH2+]Cc1c([O-])cc(C)cc1Cl ZINC000840875880 1315425621 /nfs/dbraw/zinc/42/56/21/1315425621.db2.gz KDXBOBJYJXGANC-UHFFFAOYSA-N 0 1 334.869 2.115 10 10 EECEMN O=C(Nc1cccc([C@@H]2CNC(=O)C2)c1)c1c(F)ccc(O)c1O ZINC001161028293 1320359618 /nfs/dbraw/zinc/35/96/18/1320359618.db2.gz XYVDEJLGKBQWFP-JTQLQIEISA-N 0 1 330.315 2.093 10 10 EECEMN C[C@@H]1C[C@H]1N1C[C@@H]([NH2+]Cc2ccc(Br)cc2[O-])CC1=O ZINC000825308595 788561858 /nfs/dbraw/zinc/56/18/58/788561858.db2.gz CFLGDKLEWUFPKC-JIMOISOXSA-N 0 1 339.233 2.254 10 10 EECEMN C[C@@H]1CN(CCO)CCN1Cc1ccc(N(C)C)cc1C(F)(F)F ZINC000825337923 788577312 /nfs/dbraw/zinc/57/73/12/788577312.db2.gz IZHDGBFKHYUKSP-CYBMUJFWSA-N 0 1 345.409 2.270 10 10 EECEMN Cn1nccc1[C@H]1COCCN1Cc1cc(Cl)cc(F)c1O ZINC000846114528 790054993 /nfs/dbraw/zinc/05/49/93/790054993.db2.gz DLDVNAVQCQDUNB-CQSZACIVSA-N 0 1 325.771 2.492 10 10 EECEMN Cn1cc(CN2CCC[N@H+](Cc3cc(Cl)ccc3[O-])CC2)cn1 ZINC000121564982 463158889 /nfs/dbraw/zinc/15/88/89/463158889.db2.gz QOCBIRJWANQKSW-UHFFFAOYSA-N 0 1 334.851 2.487 10 10 EECEMN Cn1cc(CN2CCC[N@@H+](Cc3cc(Cl)ccc3[O-])CC2)cn1 ZINC000121564982 463158896 /nfs/dbraw/zinc/15/88/96/463158896.db2.gz QOCBIRJWANQKSW-UHFFFAOYSA-N 0 1 334.851 2.487 10 10 EECEMN COC(=O)c1c(CN[C@H]2C[C@@H](C(=O)OC)C2)c2cc(F)ccc2n1C ZINC000895314279 684480480 /nfs/dbraw/zinc/48/04/80/684480480.db2.gz KUNOYXRRMATBKD-KLPPZKSPSA-N 0 1 348.374 2.145 10 10 EECEMN CC[C@H]1CN(C)CCN1c1ccc(/C=C/C(=O)OC)cc1[N+](=O)[O-] ZINC000814938236 1199802317 /nfs/dbraw/zinc/80/23/17/1199802317.db2.gz HNLFDBXFATZOML-OWNNVSBGSA-N 0 1 333.388 2.311 10 10 EECEMN Cc1n[nH]c(CCNC(=O)Cc2cc(C)n(-c3ccccc3)c2C)n1 ZINC000826699124 1204868160 /nfs/dbraw/zinc/86/81/60/1204868160.db2.gz HRLALSWCKOZRSZ-UHFFFAOYSA-N 0 1 337.427 2.422 10 10 EECEMN COc1cc(NS(=O)(=O)c2cnc3onc(C)c3c2)ccc1O ZINC000797820019 1296570514 /nfs/dbraw/zinc/57/05/14/1296570514.db2.gz BULBYNZNVPQNFS-UHFFFAOYSA-N 0 1 335.341 2.046 10 10 EECEMN CC(C)OCCOC[C@H](O)C[N@@H+](C)Cc1cc(Cl)c(F)cc1[O-] ZINC000295372466 464806291 /nfs/dbraw/zinc/80/62/91/464806291.db2.gz OMIIPRFOGBUTFG-CYBMUJFWSA-N 0 1 349.830 2.419 10 10 EECEMN C[C@@H](NC(=O)NCCCCN1CCOCC1)c1ccc(N(C)C)cc1 ZINC000773220068 577324293 /nfs/dbraw/zinc/32/42/93/577324293.db2.gz PJGGPXNPLLPXIB-MRXNPFEDSA-N 0 1 348.491 2.225 10 10 EECEMN CCOC(=O)[C@H](CC1CC1)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000753572159 577790133 /nfs/dbraw/zinc/79/01/33/577790133.db2.gz RIPCQZCBKRBKDO-IBGZPJMESA-N 0 1 345.487 2.260 10 10 EECEMN C[C@H]([NH2+]CCCN1CCCS1(=O)=O)c1cc(Cl)ccc1[O-] ZINC000756687558 577848515 /nfs/dbraw/zinc/84/85/15/577848515.db2.gz NWEXEZUVAYEGAP-NSHDSACASA-N 0 1 332.853 2.122 10 10 EECEMN COC(=O)[C@@H]1C[C@H]1[C@@H](C)[NH2+]Cc1cc(Br)ccc1[O-] ZINC000825893210 1199729873 /nfs/dbraw/zinc/72/98/73/1199729873.db2.gz SBLWMYBOYKOLEZ-JFUSQASVSA-N 0 1 328.206 2.442 10 10 EECEMN CC(=O)c1cc(Cl)cc(C[N@H+]2C[C@@H]3CCC[C@]3(C(N)=O)C2)c1[O-] ZINC000933754560 1207834294 /nfs/dbraw/zinc/83/42/94/1207834294.db2.gz GLSBRKUSQAGRLE-SJCJKPOMSA-N 0 1 336.819 2.336 10 10 EECEMN C[C@@H]1CC[C@H]([NH2+]Cc2ccc(Br)cc2[O-])CS1(=O)=O ZINC000827164305 1250320685 /nfs/dbraw/zinc/32/06/85/1250320685.db2.gz FRCDXFXFRNTERY-SKDRFNHKSA-N 0 1 348.262 2.210 10 10 EECEMN CC[C@@H](O)CC(=O)N[C@@H]1CCCN(Cc2cc(Cl)ccc2O)C1 ZINC000827311367 1247883171 /nfs/dbraw/zinc/88/31/71/1247883171.db2.gz YXWAYKSKIPOFLM-HUUCEWRRSA-N 0 1 340.851 2.287 10 10 EECEMN O=C([O-])c1cnn2c1[nH]c(C[N@@H+](CCC1CC1)CC1CC1)cc2=O ZINC000851709115 1277720731 /nfs/dbraw/zinc/72/07/31/1277720731.db2.gz FILJFNYQAARRKR-UHFFFAOYSA-N 0 1 330.388 2.145 10 10 EECEMN CC(=O)c1cc(F)cc(C[N@H+]2CCC[C@H](C(=O)NC(C)C)C2)c1[O-] ZINC000852696449 1292167752 /nfs/dbraw/zinc/16/77/52/1292167752.db2.gz AYIOXSCGBUSYDA-ZDUSSCGKSA-N 0 1 336.407 2.471 10 10 EECEMN CC(=O)c1cc(F)cc(C[N@@H+]2CCC[C@H](C(=O)NC(C)C)C2)c1[O-] ZINC000852696449 1292167757 /nfs/dbraw/zinc/16/77/57/1292167757.db2.gz AYIOXSCGBUSYDA-ZDUSSCGKSA-N 0 1 336.407 2.471 10 10 EECEMN CC(=O)c1cc(F)cc(CN2CCC[C@H](C(=O)NC(C)C)C2)c1O ZINC000852696449 1292167761 /nfs/dbraw/zinc/16/77/61/1292167761.db2.gz AYIOXSCGBUSYDA-ZDUSSCGKSA-N 0 1 336.407 2.471 10 10 EECEMN [O-]c1cccc(Br)c1C[N@@H+]1CC[C@@H](Cn2ccnn2)C1 ZINC000862408158 1295834255 /nfs/dbraw/zinc/83/42/55/1295834255.db2.gz WKAZZPYBXPCNHZ-LLVKDONJSA-N 0 1 337.221 2.268 10 10 EECEMN [O-]c1cccc(Br)c1C[N@H+]1CC[C@@H](Cn2ccnn2)C1 ZINC000862408158 1295834268 /nfs/dbraw/zinc/83/42/68/1295834268.db2.gz WKAZZPYBXPCNHZ-LLVKDONJSA-N 0 1 337.221 2.268 10 10 EECEMN CCOc1ccc(N2CCN(C[C@@H]3CCC4(COC4)O3)CC2)cc1 ZINC001262234425 1322259350 /nfs/dbraw/zinc/25/93/50/1322259350.db2.gz COGYEBJDTMAFCM-SFHVURJKSA-N 0 1 332.444 2.155 10 10 EECEMN Cc1ccc(C)n1-c1ccc(C)cc1C(=O)NCc1n[nH]c(=O)n1C ZINC001299993131 1330170025 /nfs/dbraw/zinc/17/00/25/1330170025.db2.gz AIRSZEFWFVIDCU-UHFFFAOYSA-N 0 1 339.399 2.167 10 10 EECEMN Cc1nocc1CN[C@H](C)CNC(=O)c1ccc(N=NC(N)=O)cc1 ZINC001491692278 1330208156 /nfs/dbraw/zinc/20/81/56/1330208156.db2.gz YNNNAENVIACLMG-SNVBAGLBSA-N 0 1 344.375 2.054 10 10 EECEMN O=C(C1=CC(=O)CS1)N1CCc2nc[nH]c2[C@H]1c1cccnc1 ZINC001570722833 1343106852 /nfs/dbraw/zinc/10/68/52/1343106852.db2.gz FNRGJKCYJSZWJJ-OAHLLOKOSA-N 0 1 326.381 2.360 10 10 EECEMN CCn1nccc1CN(CCO)Cc1cc(Cl)cc(F)c1O ZINC000793307504 810245372 /nfs/dbraw/zinc/24/53/72/810245372.db2.gz OTJNADRYWUJANV-UHFFFAOYSA-N 0 1 327.787 2.396 10 10 EECEMN CCn1nccc1C[N@H+](CCO)Cc1cc(Cl)cc(F)c1[O-] ZINC000793307504 810245377 /nfs/dbraw/zinc/24/53/77/810245377.db2.gz OTJNADRYWUJANV-UHFFFAOYSA-N 0 1 327.787 2.396 10 10 EECEMN CCn1nccc1C[N@@H+](CCO)Cc1cc(Cl)cc(F)c1[O-] ZINC000793307504 810245385 /nfs/dbraw/zinc/24/53/85/810245385.db2.gz OTJNADRYWUJANV-UHFFFAOYSA-N 0 1 327.787 2.396 10 10 EECEMN C[C@H]([NH2+]C[C@@H](O)[C@H]1CCCO1)c1ccc(Br)cc1[O-] ZINC000527953603 317292238 /nfs/dbraw/zinc/29/22/38/317292238.db2.gz IRCLYORAFNWIDM-CUOATXAZSA-N 0 1 330.222 2.345 10 10 EECEMN CCOc1ccnc(N2CCN(Cc3cc(C)ccc3O)CC2)n1 ZINC000121515709 463149427 /nfs/dbraw/zinc/14/94/27/463149427.db2.gz GHGMMZCTSAODIT-UHFFFAOYSA-N 0 1 328.416 2.212 10 10 EECEMN COc1cc(Br)cc(CN2C[C@@H](O)C3(CC3)C2)c1O ZINC000372364275 466331371 /nfs/dbraw/zinc/33/13/71/466331371.db2.gz FUIBCIOYSQZFAZ-GFCCVEGCSA-N 0 1 328.206 2.120 10 10 EECEMN CN1CCN(c2ccc(/C=C3\N=C(c4cccnc4)OC3=O)cc2)CC1 ZINC000771519519 577216575 /nfs/dbraw/zinc/21/65/75/577216575.db2.gz GRBSVVZKLUZMRM-AQTBWJFISA-N 0 1 348.406 2.178 10 10 EECEMN CCn1nc2c(cc1=O)C[N@@H+](Cc1cc(Cl)cc(F)c1[O-])CC2 ZINC000775723472 577443840 /nfs/dbraw/zinc/44/38/40/577443840.db2.gz ICROPEOJAHIBPK-UHFFFAOYSA-N 0 1 337.782 2.320 10 10 EECEMN CCn1nc2c(cc1=O)C[N@H+](Cc1cc(Cl)cc(F)c1[O-])CC2 ZINC000775723472 577443841 /nfs/dbraw/zinc/44/38/41/577443841.db2.gz ICROPEOJAHIBPK-UHFFFAOYSA-N 0 1 337.782 2.320 10 10 EECEMN C[C@H]1CC[C@@H](C(N)=O)C[N@@H+]1Cc1cc(Br)ccc1[O-] ZINC000159504755 1208468502 /nfs/dbraw/zinc/46/85/02/1208468502.db2.gz QRYRCBPVDIIZDX-VHSXEESVSA-N 0 1 327.222 2.241 10 10 EECEMN C[C@H]1CC[C@@H](C(N)=O)C[N@H+]1Cc1cc(Br)ccc1[O-] ZINC000159504755 1208468503 /nfs/dbraw/zinc/46/85/03/1208468503.db2.gz QRYRCBPVDIIZDX-VHSXEESVSA-N 0 1 327.222 2.241 10 10 EECEMN NC(=O)C[C@@H]1CCCC[N@@H+]1Cc1c([O-])cccc1Br ZINC000862235470 1295762118 /nfs/dbraw/zinc/76/21/18/1295762118.db2.gz SOFNJZZVTDKWMJ-JTQLQIEISA-N 0 1 327.222 2.385 10 10 EECEMN NC(=O)C[C@@H]1CCCC[N@H+]1Cc1c([O-])cccc1Br ZINC000862235470 1295762132 /nfs/dbraw/zinc/76/21/32/1295762132.db2.gz SOFNJZZVTDKWMJ-JTQLQIEISA-N 0 1 327.222 2.385 10 10 EECEMN CC(C)(C)[C@@H](O)C[C@@H](CO)[NH2+]Cc1c([O-])cccc1Br ZINC001118803983 1308944267 /nfs/dbraw/zinc/94/42/67/1308944267.db2.gz UQQQATCNNGCWID-HZMBPMFUSA-N 0 1 346.265 2.402 10 10 EECEMN Cc1nc(CC(=O)Nc2c(-c3ccccn3)nc3ccccn32)n[nH]1 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[O-]c1ccc(Cl)c(F)c1CN1CCC([N@H+]2CC[C@@H](O)C2)CC1 ZINC000827700405 1248655013 /nfs/dbraw/zinc/65/50/13/1248655013.db2.gz RZJYLEWXGVNDCJ-GFCCVEGCSA-N 0 1 328.815 2.216 10 10 EECEMN CC[N@H+](Cc1cc(Br)ccc1[O-])C[C@@](C)(O)C(C)=O ZINC000827945365 1252448651 /nfs/dbraw/zinc/44/86/51/1252448651.db2.gz SZIQHBGXZNODSS-CQSZACIVSA-N 0 1 330.222 2.317 10 10 EECEMN CC[N@@H+](Cc1cc(Br)ccc1[O-])C[C@@](C)(O)C(C)=O ZINC000827945365 1252448657 /nfs/dbraw/zinc/44/86/57/1252448657.db2.gz SZIQHBGXZNODSS-CQSZACIVSA-N 0 1 330.222 2.317 10 10 EECEMN CC(=O)c1cc(F)cc(C[NH2+][C@H]2CCO[C@H]2c2nc(C)no2)c1[O-] ZINC001196657224 1284188980 /nfs/dbraw/zinc/18/89/80/1284188980.db2.gz HRSYLBGZOHBMHO-DZGCQCFKSA-N 0 1 335.335 2.045 10 10 EECEMN COc1ccc(N2CC[C@@H](NC(=O)C(C)(C)c3cnc[nH]3)C2)cc1 ZINC000855224365 1293116890 /nfs/dbraw/zinc/11/68/90/1293116890.db2.gz KCAZMBHHYJZDTC-CYBMUJFWSA-N 0 1 328.416 2.091 10 10 EECEMN CC[C@@H]([NH2+][C@H]1C[C@H](C(N)=O)C1)c1cc(Br)ccc1[O-] ZINC000858494856 1294133470 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O=C(/C=C/Cn1cncn1)NCc1cc(Cl)cc(Cl)c1O ZINC001450720188 1095124228 /nfs/dbraw/zinc/12/42/28/1095124228.db2.gz FHHGMWRIBMVUBC-OWOJBTEDSA-N 0 1 327.171 2.163 10 10 EECEMN CC(C)N(Cc1ccc(N(C)C)cc1)C(=O)CN(C)[C@@H]1CCC[C@H]1O ZINC001464346076 1110392271 /nfs/dbraw/zinc/39/22/71/1110392271.db2.gz GNLGUWXAZYXHNB-RTBURBONSA-N 0 1 347.503 2.335 10 10 EECEMN CC[C@@H]([NH2+]CC(=O)NC1CC1)c1cc(Br)ccc1[O-] ZINC000036782426 213118406 /nfs/dbraw/zinc/11/84/06/213118406.db2.gz HNFWYBQZMNOLJG-GFCCVEGCSA-N 0 1 327.222 2.474 10 10 EECEMN CCCCOC[C@H](O)CN1CCN(c2ccc(OC)c(F)c2)CC1 ZINC000195182714 464013832 /nfs/dbraw/zinc/01/38/32/464013832.db2.gz RAOLIQURNKUYNN-MRXNPFEDSA-N 0 1 340.439 2.134 10 10 EECEMN COc1cccc(CNCc2c(Br)cnn2C)c1O ZINC000289523731 464082595 /nfs/dbraw/zinc/08/25/95/464082595.db2.gz VOWSPZAPSGNGRY-UHFFFAOYSA-N 0 1 326.194 2.187 10 10 EECEMN Cc1nc([C@@H](NC(=O)c2ccc(C)c(O)c2O)c2ccccc2)n[nH]1 ZINC000179476181 464143002 /nfs/dbraw/zinc/14/30/02/464143002.db2.gz NTNONQFEVBPFKL-AWEZNQCLSA-N 0 1 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Cc1cc([O-])c(C[NH2+]C[C@@H]2COC3(CCOCC3)O2)c(Cl)c1 ZINC000840937757 1315440891 /nfs/dbraw/zinc/44/08/91/1315440891.db2.gz XHUVAJILHFSXDH-GFCCVEGCSA-N 0 1 327.808 2.366 10 10 EECEMN O=C(NCc1cc(Cl)cc(Cl)c1O)[C@H]1CCNC(=O)CC1 ZINC000816681803 784194867 /nfs/dbraw/zinc/19/48/67/784194867.db2.gz HNXVWUMGHHHOPR-MRVPVSSYSA-N 0 1 331.199 2.232 10 10 EECEMN O=C1[C@H](NCc2c(O)cccc2Br)CCN1C1CCC1 ZINC000708720635 786856992 /nfs/dbraw/zinc/85/69/92/786856992.db2.gz CBDDYIFOKWUCGD-CYBMUJFWSA-N 0 1 339.233 2.398 10 10 EECEMN O=C1[C@H]([NH2+]Cc2c([O-])cccc2Br)CCN1C1CCC1 ZINC000708720635 786857006 /nfs/dbraw/zinc/85/70/06/786857006.db2.gz CBDDYIFOKWUCGD-CYBMUJFWSA-N 0 1 339.233 2.398 10 10 EECEMN COc1ccc(N2CC[C@H](CNC(=O)[C@@H]3C[C@H]3c3cnc[nH]3)C2)cc1 ZINC000823776355 787931727 /nfs/dbraw/zinc/93/17/27/787931727.db2.gz NZVCNZLMNLVMLC-KBRIMQKVSA-N 0 1 340.427 2.165 10 10 EECEMN CN(C)c1ccc(CNC(=O)CN2CCC[C@]3(CC3(F)F)C2)cc1 ZINC000844441475 789124891 /nfs/dbraw/zinc/12/48/91/789124891.db2.gz 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COc1cccc(O)c1CN1CCNC(=O)C[C@H]1c1ccccc1 ZINC000768903708 577565411 /nfs/dbraw/zinc/56/54/11/577565411.db2.gz SGYBTYCPAPFXKD-INIZCTEOSA-N 0 1 326.396 2.464 10 10 EECEMN c1cc(N2CCOCC2)ccc1CN1CCOC[C@@H]1C[C@H]1CCCO1 ZINC000933688919 676831550 /nfs/dbraw/zinc/83/15/50/676831550.db2.gz NDWNCDOSQCUPLI-VQTJNVASSA-N 0 1 346.471 2.293 10 10 EECEMN O=C1OC[C@H]2C[N@H+](Cc3cc(Cl)cc(Br)c3[O-])C[C@@H]12 ZINC000895415315 684592871 /nfs/dbraw/zinc/59/28/71/684592871.db2.gz UAYUFBZJCVOZCM-PSASIEDQSA-N 0 1 346.608 2.413 10 10 EECEMN COC(=O)[C@@H](C[C@H]1CCCO1)NCc1cc(Cl)c(F)cc1O ZINC000895864909 684754761 /nfs/dbraw/zinc/75/47/61/684754761.db2.gz PEMLCUKSCWLWPB-ZWNOBZJWSA-N 0 1 331.771 2.385 10 10 EECEMN C/C=C/[C@H](O)C(=O)N[C@H]1CCCN(Cc2cc(Cl)ccc2O)C1 ZINC000901127970 1235257301 /nfs/dbraw/zinc/25/73/01/1235257301.db2.gz RENCQRQQXJSRQQ-CALSWETCSA-N 0 1 338.835 2.063 10 10 EECEMN Cc1cc([O-])c(C[NH2+]CCS(=O)(=O)CC(F)(F)F)cc1Cl ZINC000827044077 1249647205 /nfs/dbraw/zinc/64/72/05/1249647205.db2.gz 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464321932 /nfs/dbraw/zinc/32/19/32/464321932.db2.gz BNTIXYSGAFQVIM-AWEZNQCLSA-N 0 1 348.834 2.373 10 10 EECEMN Cc1nc(CN2CCN(Cc3cc(Cl)c(F)cc3O)CC2)no1 ZINC000295262554 464766795 /nfs/dbraw/zinc/76/67/95/464766795.db2.gz HASNLTUGDCHROX-UHFFFAOYSA-N 0 1 340.786 2.194 10 10 EECEMN COc1cc(O)c(CN2CCO[C@@H]3CC[C@H](OC)C[C@@H]32)cc1OC ZINC000372391162 466347745 /nfs/dbraw/zinc/34/77/45/466347745.db2.gz DWJNNXCRNFZZPO-OFQRWUPVSA-N 0 1 337.416 2.178 10 10 EECEMN COC(=O)/C=C/c1ccc(N2CCN(C)[C@H](C)[C@H]2C)c([N+](=O)[O-])c1 ZINC000771288914 577613102 /nfs/dbraw/zinc/61/31/02/577613102.db2.gz PIRRGDUMITXMMG-ZYARKTQMSA-N 0 1 333.388 2.310 10 10 EECEMN [O-]c1cccc(Br)c1C[NH2+]C[C@H]1C[C@@H]2COC[C@@H]2O1 ZINC000724579775 678534595 /nfs/dbraw/zinc/53/45/95/678534595.db2.gz SYCDOKVGXQOUPV-RULNRJAQSA-N 0 1 328.206 2.048 10 10 EECEMN O=C(NCc1ccc(N2CCCCC2)cc1)C1CN([C@H]2CCOC2)C1 ZINC000895940554 684782880 /nfs/dbraw/zinc/78/28/80/684782880.db2.gz SHQQECJXAZRKKI-IBGZPJMESA-N 0 1 343.471 2.014 10 10 EECEMN C[C@H]([NH2+]C[C@@H](O)c1ccnn1C)c1ccc(Br)cc1[O-] ZINC000927138215 693391760 /nfs/dbraw/zinc/39/17/60/693391760.db2.gz ZRVPFOWZUZKKSL-LKFCYVNXSA-N 0 1 340.221 2.272 10 10 EECEMN O=C(NCc1cc(Cl)cc(Cl)c1O)C1(N2CCOCC2)CC1 ZINC000868359190 1201798032 /nfs/dbraw/zinc/79/80/32/1201798032.db2.gz VRMBNALUSPJHQA-UHFFFAOYSA-N 0 1 345.226 2.180 10 10 EECEMN [O-]c1c(F)cc(Cl)cc1CN1CCC([N@H+]2CC[C@@H](O)C2)CC1 ZINC000827698838 1248656714 /nfs/dbraw/zinc/65/67/14/1248656714.db2.gz BQMIWFICVALHSF-CQSZACIVSA-N 0 1 328.815 2.216 10 10 EECEMN CC(=O)c1cc(F)cc(C[NH2+][C@@H]2CCO[C@@H]2c2nc(C)no2)c1[O-] ZINC000860156239 1294840835 /nfs/dbraw/zinc/84/08/35/1294840835.db2.gz HRSYLBGZOHBMHO-HIFRSBDPSA-N 0 1 335.335 2.045 10 10 EECEMN C[C@H]([NH2+]C[C@@H](O)c1ccnn1C)c1cc(Br)ccc1[O-] ZINC000927136307 1297032603 /nfs/dbraw/zinc/03/26/03/1297032603.db2.gz QHQVJIBZKFVVNH-LKFCYVNXSA-N 0 1 340.221 2.272 10 10 EECEMN Cc1cc([O-])c(C[NH+]2CCC(CNS(C)(=O)=O)CC2)c(Cl)c1 ZINC000840948342 1315443356 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COc1ccc(N2CCN(Cc3c(O)cccc3OC)CC2)nc1 ZINC000825305258 788558931 /nfs/dbraw/zinc/55/89/31/788558931.db2.gz FYUTZBFKEFOZHH-UHFFFAOYSA-N 0 1 329.400 2.127 10 10 EECEMN CNC(=O)[C@@H]1CCCN1Cc1cc(Br)cc(F)c1O ZINC000715739230 795492814 /nfs/dbraw/zinc/49/28/14/795492814.db2.gz XMFFZXIGLWVSHA-NSHDSACASA-N 0 1 331.185 2.004 10 10 EECEMN CCCN(CCC)c1ccc(CN2CC[C@@H](S(N)(=O)=O)C2)cc1 ZINC000785985245 806657951 /nfs/dbraw/zinc/65/79/51/806657951.db2.gz NLOCFEWPYAZLOB-QGZVFWFLSA-N 0 1 339.505 2.176 10 10 EECEMN CN(C)c1cc(F)c(CNCC(C)(C)CS(C)(=O)=O)cc1F ZINC000922733435 801785198 /nfs/dbraw/zinc/78/51/98/801785198.db2.gz AHXDYPMQBJYLFL-UHFFFAOYSA-N 0 1 334.432 2.191 10 10 EECEMN CCN1C(=O)CC[N@@H+](Cc2cccc(F)c2[O-])CC12CCOCC2 ZINC000581801918 803098102 /nfs/dbraw/zinc/09/81/02/803098102.db2.gz VRQOVLDVVYTACN-UHFFFAOYSA-N 0 1 336.407 2.135 10 10 EECEMN COc1ccc(N(C)CCN(C)C(=O)CCN2CC[C@@H](F)C2)cc1 ZINC001452830975 1105717160 /nfs/dbraw/zinc/71/71/60/1105717160.db2.gz FBKOLXWWZUCBDQ-OAHLLOKOSA-N 0 1 337.439 2.024 10 10 EECEMN Nc1cc(CCCCNC(=O)/C=C\c2ccc(O)c(O)c2)ccn1 ZINC001472460450 1110556907 /nfs/dbraw/zinc/55/69/07/1110556907.db2.gz UCHXEYRVQMIAEQ-ALCCZGGFSA-N 0 1 327.384 2.227 10 10 EECEMN COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)c(O)c1O ZINC000013558332 462895484 /nfs/dbraw/zinc/89/54/84/462895484.db2.gz WCZBBVLCJJAASE-UHFFFAOYSA-N 0 1 334.324 2.363 10 10 EECEMN COc1ccc(O)c(CN2CCNC(=O)C[C@H]2c2ccccc2)c1 ZINC000179784174 464188010 /nfs/dbraw/zinc/18/80/10/464188010.db2.gz LGMVCPCEIKJTLU-KRWDZBQOSA-N 0 1 326.396 2.464 10 10 EECEMN Cc1n[nH]c(C(=O)N[C@H](C)c2ccc(N3CCOCC3)cc2)c1C ZINC000734427778 577295983 /nfs/dbraw/zinc/29/59/83/577295983.db2.gz ZFKCQOMMNFAFGO-CQSZACIVSA-N 0 1 328.416 2.354 10 10 EECEMN COC(=O)[C@@H](C[C@H]1CCCO1)NCc1cc(Cl)cc(F)c1O ZINC000895866436 684755106 /nfs/dbraw/zinc/75/51/06/684755106.db2.gz WPAFMDFRUAWLMZ-DGCLKSJQSA-N 0 1 331.771 2.385 10 10 EECEMN COCCC(=O)N1CCC([NH2+]Cc2c([O-])cc(C)cc2Cl)CC1 ZINC000840909458 684785241 /nfs/dbraw/zinc/78/52/41/684785241.db2.gz RZYGBGHVDWUMME-UHFFFAOYSA-N 0 1 340.851 2.471 10 10 EECEMN O=C(N[C@@H]1CCc2nc[nH]c2C1)c1cc2cc(O)c(O)cc2s1 ZINC000897088152 686097178 /nfs/dbraw/zinc/09/71/78/686097178.db2.gz XFGBXHCPPRQXRF-SECBINFHSA-N 0 1 329.381 2.323 10 10 EECEMN CC(=O)c1cc(F)cc(C[N@@H+]2C[C@H](O)CC3(CCOCC3)C2)c1[O-] ZINC000880583044 1201529486 /nfs/dbraw/zinc/52/94/86/1201529486.db2.gz DCQZYOBKDUZZHE-OAHLLOKOSA-N 0 1 337.391 2.097 10 10 EECEMN CC(=O)c1cc(F)cc(C[N@H+]2C[C@H](O)CC3(CCOCC3)C2)c1[O-] ZINC000880583044 1201529489 /nfs/dbraw/zinc/52/94/89/1201529489.db2.gz DCQZYOBKDUZZHE-OAHLLOKOSA-N 0 1 337.391 2.097 10 10 EECEMN CC(=O)c1cc(F)cc(CN2C[C@H](O)CC3(CCOCC3)C2)c1O ZINC000880583044 1201529494 /nfs/dbraw/zinc/52/94/94/1201529494.db2.gz DCQZYOBKDUZZHE-OAHLLOKOSA-N 0 1 337.391 2.097 10 10 EECEMN C[C@@H]1[C@H](NC(=O)NCc2cccc(Br)c2[O-])CC[N@@H+]1C ZINC000925334816 1206099212 /nfs/dbraw/zinc/09/92/12/1206099212.db2.gz NWXNKIOXJPDWJB-BXKDBHETSA-N 0 1 342.237 2.047 10 10 EECEMN C[C@@H]1[C@H](NC(=O)NCc2cccc(Br)c2[O-])CC[N@H+]1C ZINC000925334816 1206099215 /nfs/dbraw/zinc/09/92/15/1206099215.db2.gz NWXNKIOXJPDWJB-BXKDBHETSA-N 0 1 342.237 2.047 10 10 EECEMN C[C@@H]1CC[C@@H](C(N)=O)C[N@@H+]1Cc1cc(Br)ccc1[O-] ZINC000159504620 1208468560 /nfs/dbraw/zinc/46/85/60/1208468560.db2.gz QRYRCBPVDIIZDX-NXEZZACHSA-N 0 1 327.222 2.241 10 10 EECEMN C[C@@H]1CC[C@@H](C(N)=O)C[N@H+]1Cc1cc(Br)ccc1[O-] ZINC000159504620 1208468562 /nfs/dbraw/zinc/46/85/62/1208468562.db2.gz QRYRCBPVDIIZDX-NXEZZACHSA-N 0 1 327.222 2.241 10 10 EECEMN CC(C)[C@@H](NCc1ccc(N2CCOCC2)cc1)c1nncn1C ZINC000796454048 1218249605 /nfs/dbraw/zinc/24/96/05/1218249605.db2.gz NZUAVWFGKYMBJI-QGZVFWFLSA-N 0 1 329.448 2.139 10 10 EECEMN COC(=O)[C@H]1CSCCN(Cc2cc(Cl)cc(OC)c2O)C1 ZINC000840978977 1315451110 /nfs/dbraw/zinc/45/11/10/1315451110.db2.gz YFKXQBPDHQECFM-LLVKDONJSA-N 0 1 345.848 2.392 10 10 EECEMN C[N@H+](Cc1ccc(Br)cc1O)C[C@H]1CCS(=O)(=O)C1 ZINC000824849272 788322121 /nfs/dbraw/zinc/32/21/21/788322121.db2.gz FAWWWOGCHZWLHP-SNVBAGLBSA-N 0 1 348.262 2.021 10 10 EECEMN CN(Cc1ccc(Br)cc1O)C[C@H]1CCS(=O)(=O)C1 ZINC000824849272 788322128 /nfs/dbraw/zinc/32/21/28/788322128.db2.gz FAWWWOGCHZWLHP-SNVBAGLBSA-N 0 1 348.262 2.021 10 10 EECEMN C[N@@H+](Cc1ccc(Br)cc1[O-])C[C@H]1CCS(=O)(=O)C1 ZINC000824849272 788322136 /nfs/dbraw/zinc/32/21/36/788322136.db2.gz FAWWWOGCHZWLHP-SNVBAGLBSA-N 0 1 348.262 2.021 10 10 EECEMN C[N@H+](Cc1ccc(Br)cc1[O-])C[C@H]1CCS(=O)(=O)C1 ZINC000824849272 788322141 /nfs/dbraw/zinc/32/21/41/788322141.db2.gz FAWWWOGCHZWLHP-SNVBAGLBSA-N 0 1 348.262 2.021 10 10 EECEMN CN1CCN(c2ccc(CNc3cc(Cl)n[nH]c3=O)cc2)CC1 ZINC000788864784 807727368 /nfs/dbraw/zinc/72/73/68/807727368.db2.gz BABUDOGTOLATDX-UHFFFAOYSA-N 0 1 333.823 2.200 10 10 EECEMN Cn1nccc1CNC(=O)NCc1cc(Cl)cc(Cl)c1O ZINC000804903776 811078631 /nfs/dbraw/zinc/07/86/31/811078631.db2.gz GDVLDAYDXQQKFI-UHFFFAOYSA-N 0 1 329.187 2.432 10 10 EECEMN C[C@H](Cn1cncn1)NC(=O)NCc1cc(Cl)cc(Cl)c1O ZINC000805069028 811132714 /nfs/dbraw/zinc/13/27/14/811132714.db2.gz HRNSNCOINYHURI-MRVPVSSYSA-N 0 1 344.202 2.178 10 10 EECEMN Cc1ccc(O)c(CNC(=O)c2n[nH]c3ccc([N+](=O)[O-])cc32)c1 ZINC001453651981 1106365609 /nfs/dbraw/zinc/36/56/09/1106365609.db2.gz QYXYXMUXTLVSCY-UHFFFAOYSA-N 0 1 326.312 2.415 10 10 EECEMN CC(C)c1nc(CNC(=O)c2cc3cc(O)c(O)cc3s2)n[nH]1 ZINC001468369706 1110473384 /nfs/dbraw/zinc/47/33/84/1110473384.db2.gz MSYGDQHXWZTHJF-UHFFFAOYSA-N 0 1 332.385 2.484 10 10 EECEMN O=C(Nc1cnn(Cc2cccnc2)c1)c1c(F)ccc(O)c1O ZINC001472500785 1110557619 /nfs/dbraw/zinc/55/76/19/1110557619.db2.gz HWNBYPRBIJBNJW-UHFFFAOYSA-N 0 1 328.303 2.129 10 10 EECEMN Cc1noc([C@H]2COCCN2Cc2c(O)ccc(Cl)c2F)n1 ZINC000191497123 464817638 /nfs/dbraw/zinc/81/76/38/464817638.db2.gz NGURZHMCDCYJCG-LLVKDONJSA-N 0 1 327.743 2.450 10 10 EECEMN CC(=O)c1cc(Cl)cc(CN2CCO[C@H](CN(C)C)C2)c1O ZINC000177143067 464942507 /nfs/dbraw/zinc/94/25/07/464942507.db2.gz BCIOYXMQQDEQIN-CQSZACIVSA-N 0 1 326.824 2.011 10 10 EECEMN COc1cc(O)c(CN[C@H](c2nnc[nH]2)c2ccccc2)cc1OC ZINC000372927266 466640036 /nfs/dbraw/zinc/64/00/36/466640036.db2.gz UYHARZOKUZOJKC-KRWDZBQOSA-N 0 1 340.383 2.407 10 10 EECEMN CNC(=O)CCOC1CC[NH+](Cc2c([O-])ccc3ccncc32)CC1 ZINC000751955432 577763176 /nfs/dbraw/zinc/76/31/76/577763176.db2.gz RRCORZXBSUDWQD-UHFFFAOYSA-N 0 1 343.427 2.058 10 10 EECEMN O=C([O-])c1cnn2c1[nH]c(C[N@H+]1CCC[C@@]3(CC=CCC3)C1)cc2=O ZINC000738702157 578024269 /nfs/dbraw/zinc/02/42/69/578024269.db2.gz GBJNAPGQWJYSDL-SFHVURJKSA-N 0 1 342.399 2.455 10 10 EECEMN COc1ccc(N2CC[C@@H](NC(=O)[C@@H]3CCN3C(C)(C)C)C2)cc1 ZINC000898581223 693383293 /nfs/dbraw/zinc/38/32/93/693383293.db2.gz VHPMYWARXKTNQU-PBHICJAKSA-N 0 1 331.460 2.263 10 10 EECEMN O=C(NCc1cccc(Br)c1[O-])C12CCC[NH+]1CCC2 ZINC000290513113 1185690372 /nfs/dbraw/zinc/69/03/72/1185690372.db2.gz UCNXZYLEFJFCNW-UHFFFAOYSA-N 0 1 339.233 2.399 10 10 EECEMN CC(C)(C)[C@@H](O)C[C@H](CO)[NH2+]Cc1ccc(Br)cc1[O-] ZINC000825824276 1199408708 /nfs/dbraw/zinc/40/87/08/1199408708.db2.gz ILCDBJOCTPBBBR-OCCSQVGLSA-N 0 1 346.265 2.402 10 10 EECEMN COCC(C)(C)CC(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000881853521 1201775749 /nfs/dbraw/zinc/77/57/49/1201775749.db2.gz YZTLUJSWYIZABG-UHFFFAOYSA-N 0 1 333.476 2.117 10 10 EECEMN C[C@H]1CC[C@H](C(N)=O)C[N@@H+]1Cc1cc(Br)ccc1[O-] ZINC000159504483 1208468699 /nfs/dbraw/zinc/46/86/99/1208468699.db2.gz QRYRCBPVDIIZDX-UWVGGRQHSA-N 0 1 327.222 2.241 10 10 EECEMN C[C@H]1CC[C@H](C(N)=O)C[N@H+]1Cc1cc(Br)ccc1[O-] ZINC000159504483 1208468702 /nfs/dbraw/zinc/46/87/02/1208468702.db2.gz QRYRCBPVDIIZDX-UWVGGRQHSA-N 0 1 327.222 2.241 10 10 EECEMN CCCC[N@@H+](Cc1ccccc1[O-])C[C@@H]1CCN(S(C)(=O)=O)C1 ZINC000801595116 1235882035 /nfs/dbraw/zinc/88/20/35/1235882035.db2.gz IHZWCZUBCXJULH-HNNXBMFYSA-N 0 1 340.489 2.276 10 10 EECEMN CCCC[N@H+](Cc1ccccc1[O-])C[C@@H]1CCN(S(C)(=O)=O)C1 ZINC000801595116 1235882037 /nfs/dbraw/zinc/88/20/37/1235882037.db2.gz IHZWCZUBCXJULH-HNNXBMFYSA-N 0 1 340.489 2.276 10 10 EECEMN O=C1CCC2=C(CCN(Cc3ccc(N4CCOCC4)c(F)c3)C2)N1 ZINC000826780830 1248061432 /nfs/dbraw/zinc/06/14/32/1248061432.db2.gz RRLBJJGIHMYLJF-UHFFFAOYSA-N 0 1 345.418 2.032 10 10 EECEMN COc1ccc(N2CC[C@@H](NCc3cn(C(C)(C)C)nn3)C2)cc1 ZINC000850347315 1277191166 /nfs/dbraw/zinc/19/11/66/1277191166.db2.gz QCIBAYZLZOTRBK-CQSZACIVSA-N 0 1 329.448 2.410 10 10 EECEMN C[C@@H]1CC[C@H]([NH2+]Cc2cc(Br)ccc2[O-])CS1(=O)=O ZINC000850369299 1277202621 /nfs/dbraw/zinc/20/26/21/1277202621.db2.gz UPHDUTYEAWYODM-SKDRFNHKSA-N 0 1 348.262 2.210 10 10 EECEMN C[C@@H]1CCN(CC(=O)N(C)Cc2ccc(N(C)C)cc2)C[C@H](C)O1 ZINC000852589684 1292141597 /nfs/dbraw/zinc/14/15/97/1292141597.db2.gz ZCFUSHXRXLVNFR-CVEARBPZSA-N 0 1 333.476 2.210 10 10 EECEMN COc1ccc(N2CC[C@@H](NC(=O)N3CCN(C(C)C)CC3)C2)cc1 ZINC000854302378 1292712139 /nfs/dbraw/zinc/71/21/39/1292712139.db2.gz JTQAQHFXEFHCTK-MRXNPFEDSA-N 0 1 346.475 2.010 10 10 EECEMN COc1ccc2c(c1)c1c(n2CC(=O)NC[C@@H]2CCN2C)CCCC1 ZINC001289119496 1327997088 /nfs/dbraw/zinc/99/70/88/1327997088.db2.gz IXZQTIVXYYOWLL-AWEZNQCLSA-N 0 1 341.455 2.349 10 10 EECEMN COC(=O)c1c(CN2CC[C@@](O)(C3CC3)C2)c2cc(F)ccc2n1C ZINC001331550908 1335035560 /nfs/dbraw/zinc/03/55/60/1335035560.db2.gz WHPJVHTUXREFIE-IBGZPJMESA-N 0 1 346.402 2.451 10 10 EECEMN COc1ccc(N2CC[C@H](CNC(=O)CCN3CC[C@@H](F)C3)C2)cc1 ZINC001643346673 1352746907 /nfs/dbraw/zinc/74/69/07/1352746907.db2.gz OPAZLBKHXHCEKZ-HZPDHXFCSA-N 0 1 349.450 2.072 10 10 EECEMN COC(=O)N(C)CC[N@@H+](C)Cc1cccc(Br)c1[O-] ZINC000690817891 768850718 /nfs/dbraw/zinc/85/07/18/768850718.db2.gz ZUKKPFATZYVRLH-UHFFFAOYSA-N 0 1 331.210 2.285 10 10 EECEMN C[C@@H]1OCC[C@@H]1[N@H+](CCO)Cc1cc(Br)ccc1[O-] ZINC000825130284 788449910 /nfs/dbraw/zinc/44/99/10/788449910.db2.gz RQPYLIXGRRBZJZ-GWCFXTLKSA-N 0 1 330.222 2.126 10 10 EECEMN C[C@@H]1OCC[C@@H]1[N@@H+](CCO)Cc1cc(Br)ccc1[O-] ZINC000825130284 788449918 /nfs/dbraw/zinc/44/99/18/788449918.db2.gz RQPYLIXGRRBZJZ-GWCFXTLKSA-N 0 1 330.222 2.126 10 10 EECEMN COc1ccc(N(C)CCN(C)Cc2cnc(OC)nc2C)cc1 ZINC000844401367 789070383 /nfs/dbraw/zinc/07/03/83/789070383.db2.gz KCVNZKGKIAGGCQ-UHFFFAOYSA-N 0 1 330.432 2.370 10 10 EECEMN O=S1(=O)CCC[C@@H]1CC[NH2+]Cc1cc(Br)ccc1[O-] ZINC000714342820 794922985 /nfs/dbraw/zinc/92/29/85/794922985.db2.gz RZRNAIJVFPIVCP-GFCCVEGCSA-N 0 1 348.262 2.212 10 10 EECEMN O=C1C[C@H]([NH2+]Cc2c([O-])cccc2Br)CN1CC1CC1 ZINC000716766918 796454386 /nfs/dbraw/zinc/45/43/86/796454386.db2.gz WTVSGVCKGSJILZ-NSHDSACASA-N 0 1 339.233 2.255 10 10 EECEMN O=C(c1ncc(Br)cc1O)N1Cc2cccc(O)c2C1 ZINC001471355703 1110521217 /nfs/dbraw/zinc/52/12/17/1110521217.db2.gz RPIRTSOUTWYMRP-UHFFFAOYSA-N 0 1 335.157 2.411 10 10 EECEMN COC(=O)[C@@H]1[C@@H]2CCC[C@@H]2CN1Cc1ccc(N2CCOCC2)cc1 ZINC000191673271 533081987 /nfs/dbraw/zinc/08/19/87/533081987.db2.gz MSYSOVBWBLWDBP-QRQLOZEOSA-N 0 1 344.455 2.297 10 10 EECEMN C[C@H]([NH2+]C[C@@H](O)[C@@H]1CCCO1)c1cc(Br)ccc1[O-] ZINC000527956279 317293406 /nfs/dbraw/zinc/29/34/06/317293406.db2.gz ONRHSPMUJIOPHE-FZZIBODNSA-N 0 1 330.222 2.345 10 10 EECEMN C[C@@H](CN1CCOCC1)C(=O)N(Cc1ccc(N(C)C)cc1)C1CC1 ZINC000273051192 464700849 /nfs/dbraw/zinc/70/08/49/464700849.db2.gz HTKQCKKFSBWIKM-INIZCTEOSA-N 0 1 345.487 2.212 10 10 EECEMN COc1ccc(N2CCN(CCCNC(=O)/C=C/C3CC3)CC2)cc1 ZINC000266253303 464770585 /nfs/dbraw/zinc/77/05/85/464770585.db2.gz KZWWHFVMKKVWLZ-BJMVGYQFSA-N 0 1 343.471 2.290 10 10 EECEMN O=C(C=Cc1ccc(O)c(O)c1)N[C@@H](c1nnc[nH]1)c1ccccc1 ZINC000756121084 577838735 /nfs/dbraw/zinc/83/87/35/577838735.db2.gz GDGHNFKVOROKAV-NBEHIINDSA-N 0 1 336.351 2.135 10 10 EECEMN CN(CCNCc1cncs1)C(=O)c1ccc(N=NC(N)=O)cc1 ZINC001481321667 1181030848 /nfs/dbraw/zinc/03/08/48/1181030848.db2.gz AZFJRYTUWXLOAO-UHFFFAOYSA-N 0 1 346.416 2.167 10 10 EECEMN CC(=O)c1cc(Cl)cc(CN2CCC[C@@](O)(C[NH+](C)C)C2)c1[O-] ZINC000878868149 1200720419 /nfs/dbraw/zinc/72/04/19/1200720419.db2.gz NBUWEGDHXSVGLN-QGZVFWFLSA-N 0 1 340.851 2.137 10 10 EECEMN Oc1ccccc1C[N@@H+](C[C@H]1CCCO1)C[C@@H]1CCC2(COC2)O1 ZINC000929973195 1206523668 /nfs/dbraw/zinc/52/36/68/1206523668.db2.gz XYRSXFJVHSVSJK-SJORKVTESA-N 0 1 333.428 2.321 10 10 EECEMN CN1CC[C@@H]1CNC(=O)Nc1c(-c2ccccn2)nc2ccccn21 ZINC000931784365 1207462429 /nfs/dbraw/zinc/46/24/29/1207462429.db2.gz BQENUXHSIFQWNM-CYBMUJFWSA-N 0 1 336.399 2.222 10 10 EECEMN CO[C@@H](C[NH2+]Cc1ccc(Br)cc1[O-])[C@@H]1CCOC1 ZINC000826822458 1248084208 /nfs/dbraw/zinc/08/42/08/1248084208.db2.gz UGLXLOBWPMCWOA-RISCZKNCSA-N 0 1 330.222 2.296 10 10 EECEMN C[C@@H]([NH2+]C[C@]1(OCCO)CCOC1)c1ccc2ccccc2c1[O-] ZINC000850508469 1277254242 /nfs/dbraw/zinc/25/42/42/1277254242.db2.gz NQKWZYMIJDHFLP-AUUYWEPGSA-N 0 1 331.412 2.364 10 10 EECEMN C[C@H]([NH2+]C[C@]1(OCCO)CCOC1)c1ccc2ccccc2c1[O-] ZINC000850508472 1277254409 /nfs/dbraw/zinc/25/44/09/1277254409.db2.gz NQKWZYMIJDHFLP-IFXJQAMLSA-N 0 1 331.412 2.364 10 10 EECEMN CC(C)(C)n1nnc(C(=O)NCc2cc(Cl)cc(Cl)c2O)n1 ZINC000854473505 1292798150 /nfs/dbraw/zinc/79/81/50/1292798150.db2.gz AOMLNBPZUUEKCK-UHFFFAOYSA-N 0 1 344.202 2.371 10 10 EECEMN C[C@H]([NH2+]C[C@H](O)c1ccnn1C)c1cc(Br)ccc1[O-] ZINC000927136309 1297032988 /nfs/dbraw/zinc/03/29/88/1297032988.db2.gz QHQVJIBZKFVVNH-XPTSAGLGSA-N 0 1 340.221 2.272 10 10 EECEMN Cc1cc([O-])c(C[N@@H+]2CCC[C@H](n3cc(CO)nn3)C2)c(Cl)c1 ZINC000840948174 1315443364 /nfs/dbraw/zinc/44/33/64/1315443364.db2.gz ALMPYLBFPZRRNE-ZDUSSCGKSA-N 0 1 336.823 2.275 10 10 EECEMN Cc1cc([O-])c(C[N@H+]2CCC[C@H](n3cc(CO)nn3)C2)c(Cl)c1 ZINC000840948174 1315443366 /nfs/dbraw/zinc/44/33/66/1315443366.db2.gz ALMPYLBFPZRRNE-ZDUSSCGKSA-N 0 1 336.823 2.275 10 10 EECEMN COc1c(C(=O)NCc2cc(Cl)cc(Cl)c2O)cnn1C ZINC001328675185 1334497174 /nfs/dbraw/zinc/49/71/74/1334497174.db2.gz OCMVZCCRLMRZOZ-UHFFFAOYSA-N 0 1 330.171 2.371 10 10 EECEMN CN(C)S(=O)(=O)c1ccccc1CNCc1ccc2c(c1)CCO2 ZINC000040154941 213274400 /nfs/dbraw/zinc/27/44/00/213274400.db2.gz YMEMXAXWGRMIPM-UHFFFAOYSA-N 0 1 346.452 2.162 10 10 EECEMN C[C@H]1C[C@H](N2CCOCC2)C[N@H+]1Cc1cc(Cl)c(F)cc1[O-] ZINC000294638745 464561137 /nfs/dbraw/zinc/56/11/37/464561137.db2.gz KDZJXFHNNYWWAN-AAEUAGOBSA-N 0 1 328.815 2.480 10 10 EECEMN [O-]c1ccc(Br)cc1C[NH2+]C[C@@H]1C[C@@H]2COC[C@@H]2O1 ZINC000724570464 678499020 /nfs/dbraw/zinc/49/90/20/678499020.db2.gz TVMCEYYRZYSFCX-OSMZGAPFSA-N 0 1 328.206 2.048 10 10 EECEMN COC(=O)c1c(CN2CCC[C@H](O)CC2)c2cc(F)ccc2n1C ZINC000894866702 683240198 /nfs/dbraw/zinc/24/01/98/683240198.db2.gz YLYCSGQWMVTBMF-ZDUSSCGKSA-N 0 1 334.391 2.451 10 10 EECEMN FC(F)[C@H]1CCN(Cc2ccc(N3CCOCC3)cc2)CCO1 ZINC000872254469 1198113545 /nfs/dbraw/zinc/11/35/45/1198113545.db2.gz FDRXYRQKKWUZLX-MRXNPFEDSA-N 0 1 326.387 2.379 10 10 EECEMN COc1ccc(N2CCCN(C(=O)c3cnccc3N)CC2)cc1 ZINC000188113973 1208620391 /nfs/dbraw/zinc/62/03/91/1208620391.db2.gz JNWXBGZYOHYQIZ-UHFFFAOYSA-N 0 1 326.400 2.025 10 10 EECEMN C/C=C\[C@H](O)C(=O)N[C@H]1CCCN(Cc2cc(Cl)ccc2O)C1 ZINC000901127972 1235257238 /nfs/dbraw/zinc/25/72/38/1235257238.db2.gz RENCQRQQXJSRQQ-QJKPGOQRSA-N 0 1 338.835 2.063 10 10 EECEMN CO[C@]1(C[NH2+][C@H](C)c2ccc3ccccc3c2[O-])CCS(=O)(=O)C1 ZINC000903365398 1240319142 /nfs/dbraw/zinc/31/91/42/1240319142.db2.gz NABPOGHQIQKMPX-ACJLOTCBSA-N 0 1 349.452 2.400 10 10 EECEMN CO[C@H](C[NH2+]Cc1c([O-])cccc1Br)[C@@H]1CCOC1 ZINC000858186735 1294037507 /nfs/dbraw/zinc/03/75/07/1294037507.db2.gz CIPOJLIBGWNDDF-QMTHXVAHSA-N 0 1 330.222 2.296 10 10 EECEMN C[C@@H](N[C@@H](CO)c1ccnn1C)c1cc(Br)ccc1O ZINC000858434766 1294116717 /nfs/dbraw/zinc/11/67/17/1294116717.db2.gz OSNSJGSBCLOKGF-SKDRFNHKSA-N 0 1 340.221 2.272 10 10 EECEMN CSCc1n[nH]c(CNC(=O)NCc2cc(Cl)ccc2O)n1 ZINC001255509094 1318442193 /nfs/dbraw/zinc/44/21/93/1318442193.db2.gz MNXPYQIVFKZQJT-UHFFFAOYSA-N 0 1 341.824 2.026 10 10 EECEMN CSCc1nnc(CNC(=O)NCc2cc(Cl)ccc2O)[nH]1 ZINC001255509094 1318442200 /nfs/dbraw/zinc/44/22/00/1318442200.db2.gz MNXPYQIVFKZQJT-UHFFFAOYSA-N 0 1 341.824 2.026 10 10 EECEMN COc1ccc(N2CC[C@@H](N[C@H](C(N)=O)c3ccc(F)cc3)C2)cc1 ZINC000849321551 1339152828 /nfs/dbraw/zinc/15/28/28/1339152828.db2.gz HVFXBVNVWBYCOF-QAPCUYQASA-N 0 1 343.402 2.229 10 10 EECEMN Cc1ccc(C(=O)NC[C@H](c2nc[nH]n2)c2ccccc2)c(O)c1O ZINC001640624146 1352712652 /nfs/dbraw/zinc/71/26/52/1352712652.db2.gz DPXJUYOASXHRKW-AWEZNQCLSA-N 0 1 338.367 2.086 10 10 EECEMN C[C@H]1OCC[C@H]1[N@H+](CCO)Cc1cc(Br)ccc1[O-] ZINC000825130287 788450394 /nfs/dbraw/zinc/45/03/94/788450394.db2.gz RQPYLIXGRRBZJZ-ZWNOBZJWSA-N 0 1 330.222 2.126 10 10 EECEMN C[C@H]1OCC[C@H]1[N@@H+](CCO)Cc1cc(Br)ccc1[O-] ZINC000825130287 788450396 /nfs/dbraw/zinc/45/03/96/788450396.db2.gz RQPYLIXGRRBZJZ-ZWNOBZJWSA-N 0 1 330.222 2.126 10 10 EECEMN Cc1cc([O-])c(C[NH2+]CC2(O)CCC3(CC2)OCCO3)c(Cl)c1 ZINC000922621562 801520943 /nfs/dbraw/zinc/52/09/43/801520943.db2.gz OQSMSWNQHCTYJA-UHFFFAOYSA-N 0 1 341.835 2.492 10 10 EECEMN c1csc(SCCCNCc2cn(Cc3cccnc3)nn2)n1 ZINC001474018667 1110588335 /nfs/dbraw/zinc/58/83/35/1110588335.db2.gz YIVCTICTFWDNPS-UHFFFAOYSA-N 0 1 346.485 2.450 10 10 EECEMN C[C@@H]([NH2+][C@H]1CCC(=O)N(C)C1)c1cc(Br)ccc1[O-] ZINC000185502224 463834632 /nfs/dbraw/zinc/83/46/32/463834632.db2.gz VTHIKDLDKHFVAI-KOLCDFICSA-N 0 1 327.222 2.426 10 10 EECEMN CC(=O)c1cc(F)cc(CN2CCC[C@H](c3ccnc(N)n3)C2)c1O ZINC000368458371 466642224 /nfs/dbraw/zinc/64/22/24/466642224.db2.gz NTCIBUKYMWHYNM-LBPRGKRZSA-N 0 1 344.390 2.486 10 10 EECEMN CC(=O)c1cc(F)cc(C[N@@H+]2CCC[C@H](c3ccnc(N)n3)C2)c1[O-] ZINC000368458371 466642227 /nfs/dbraw/zinc/64/22/27/466642227.db2.gz NTCIBUKYMWHYNM-LBPRGKRZSA-N 0 1 344.390 2.486 10 10 EECEMN CC(=O)c1cc(F)cc(C[N@H+]2CCC[C@H](c3ccnc(N)n3)C2)c1[O-] ZINC000368458371 466642230 /nfs/dbraw/zinc/64/22/30/466642230.db2.gz NTCIBUKYMWHYNM-LBPRGKRZSA-N 0 1 344.390 2.486 10 10 EECEMN COC(=O)[C@]12C[N@@H+](Cc3c([O-])ccc(Cl)c3F)C[C@H]1COCC2 ZINC000369542916 466737040 /nfs/dbraw/zinc/73/70/40/466737040.db2.gz YUYVKAMQNBIWGC-MGPLVRAMSA-N 0 1 343.782 2.196 10 10 EECEMN CC(C)C(=O)N1CCN(Cc2cccc(Br)c2O)CC1 ZINC000728299220 576488665 /nfs/dbraw/zinc/48/86/65/576488665.db2.gz FIZNDHOYYGBFTL-UHFFFAOYSA-N 0 1 341.249 2.455 10 10 EECEMN CCN1CCN(c2ccc(/C=C/C(=O)OC)cc2[N+](=O)[O-])C[C@H]1C ZINC000754079338 577799861 /nfs/dbraw/zinc/79/98/61/577799861.db2.gz GBASOEQLWCWBNM-STMXVASLSA-N 0 1 333.388 2.311 10 10 EECEMN CCN(CC)c1ccc(CN(C)C(=O)CN2CCN(CC)CC2)cc1 ZINC000746104565 577922276 /nfs/dbraw/zinc/92/22/76/577922276.db2.gz AZFNHHZZLSMCCE-UHFFFAOYSA-N 0 1 346.519 2.129 10 10 EECEMN O=C(NCc1cc(Br)ccc1O)c1ccc2[nH]nnc2c1 ZINC000804735593 675610093 /nfs/dbraw/zinc/61/00/93/675610093.db2.gz ASIBQKGRTVIPFD-UHFFFAOYSA-N 0 1 347.172 2.356 10 10 EECEMN Cc1ccc(O)c(CN(CC(=O)N2CCCC2)C[C@H]2CCCO2)c1 ZINC000093667319 1214919473 /nfs/dbraw/zinc/91/94/73/1214919473.db2.gz DDPJRGLFAYCXJO-QGZVFWFLSA-N 0 1 332.444 2.304 10 10 EECEMN COc1ccc(CNCc2cn(C)nc2Br)c(O)c1 ZINC000720679989 1217292086 /nfs/dbraw/zinc/29/20/86/1217292086.db2.gz BJXNMJXZCDGKOZ-UHFFFAOYSA-N 0 1 326.194 2.187 10 10 EECEMN COC[C@]1(C(=O)OC)CCCN1Cc1c(O)ccc(Cl)c1F ZINC000827488791 1248190664 /nfs/dbraw/zinc/19/06/64/1248190664.db2.gz LGFINXLBXFPFIG-HNNXBMFYSA-N 0 1 331.771 2.339 10 10 EECEMN [O-]c1c(Cl)cccc1C[N@H+]1Cc2cccnc2N2C[C@H](O)C[C@H]2C1 ZINC000856535308 1293559361 /nfs/dbraw/zinc/55/93/61/1293559361.db2.gz VBLYUSNMMGWNJN-LSDHHAIUSA-N 0 1 345.830 2.396 10 10 EECEMN CC(C)(C[NH2+]Cc1c([O-])cccc1Br)[C@@]1(O)CCOC1 ZINC000858182468 1294036445 /nfs/dbraw/zinc/03/64/45/1294036445.db2.gz UNVMDJYCFZDCPR-OAHLLOKOSA-N 0 1 344.249 2.422 10 10 EECEMN Cc1cc([O-])c(C[NH2+]CCS(=O)(=O)C2CCOCC2)c(Cl)c1 ZINC000840950689 1315444062 /nfs/dbraw/zinc/44/40/62/1315444062.db2.gz MFTKWUNVNMYNAJ-UHFFFAOYSA-N 0 1 347.864 2.037 10 10 EECEMN CC[C@H]([NH2+][C@H]1CCOC[C@H]1O)c1cc(Br)ccc1[O-] ZINC000706698950 785602051 /nfs/dbraw/zinc/60/20/51/785602051.db2.gz AETXPYAMHOYOGY-SGMGOOAPSA-N 0 1 330.222 2.345 10 10 EECEMN O=C([C@@H]1C[C@H]1c1cnc[nH]1)N(Cc1ccccc1O)C[C@@H]1CCCO1 ZINC000821195149 786630991 /nfs/dbraw/zinc/63/09/91/786630991.db2.gz MUXNMQQKPNZGGX-ARFHVFGLSA-N 0 1 341.411 2.427 10 10 EECEMN Cc1ccc(C)c(C[N@@H+](C)Cc2cc(=O)n3ncc(C(=O)[O-])c3[nH]2)c1 ZINC000846253712 790105861 /nfs/dbraw/zinc/10/58/61/790105861.db2.gz FVKGQQKWQKJKBR-UHFFFAOYSA-N 0 1 340.383 2.382 10 10 EECEMN COCCOCC[N@H+](C)Cc1c([O-])c(C(=O)OC)cc2ccccc21 ZINC000808237973 812550699 /nfs/dbraw/zinc/55/06/99/812550699.db2.gz MWYCGHVLBLWQCT-UHFFFAOYSA-N 0 1 347.411 2.427 10 10 EECEMN COCCOCC[N@@H+](C)Cc1c([O-])c(C(=O)OC)cc2ccccc21 ZINC000808237973 812550701 /nfs/dbraw/zinc/55/07/01/812550701.db2.gz MWYCGHVLBLWQCT-UHFFFAOYSA-N 0 1 347.411 2.427 10 10 EECEMN