smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1onc(C)c1[C@@H]1CCC[N@@H+]1Cc1ccccc1[O-] ZINC000021720988 171320935 /nfs/dbraw/zinc/32/09/35/171320935.db2.gz WTFLUHNTCCWXLI-AWEZNQCLSA-N 0 3 286.375 3.588 50 10 CHCAHN CCc1onc(C)c1[C@@H]1CCC[N@H+]1Cc1ccccc1[O-] ZINC000021720988 171320937 /nfs/dbraw/zinc/32/09/37/171320937.db2.gz WTFLUHNTCCWXLI-AWEZNQCLSA-N 0 3 286.375 3.588 50 10 CHCAHN COc1cccc(C[NH2+]Cc2ccc(C(C)C)cc2)c1[O-] ZINC000040477116 174282681 /nfs/dbraw/zinc/28/26/81/174282681.db2.gz FSIPZFRUXXWKDQ-UHFFFAOYSA-N 0 3 285.387 3.814 50 10 CHCAHN Fc1ccc2c(c1)CC[C@@H]2NCc1ccc2c(c1)CCO2 ZINC000065521400 567007578 /nfs/dbraw/zinc/00/75/78/567007578.db2.gz PFEAPDHFROIQIX-KRWDZBQOSA-N 0 3 283.346 3.538 50 10 CHCAHN CC[C@@H]1Cc2ccccc2C[N@@H+]1Cc1ccccc1[O-] ZINC000170597316 567012288 /nfs/dbraw/zinc/01/22/88/567012288.db2.gz GLSZGTUMHCQLLL-QGZVFWFLSA-N 0 3 267.372 3.729 50 10 CHCAHN CC[C@@H]1Cc2ccccc2C[N@H+]1Cc1ccccc1[O-] ZINC000170597316 567012295 /nfs/dbraw/zinc/01/22/95/567012295.db2.gz GLSZGTUMHCQLLL-QGZVFWFLSA-N 0 3 267.372 3.729 50 10 CHCAHN CC[C@H]([NH2+]Cc1ccc(NC(C)=O)cc1)c1ccccc1[O-] ZINC000186092884 570344785 /nfs/dbraw/zinc/34/47/85/570344785.db2.gz NTIJARTXXFFRRH-KRWDZBQOSA-N 0 3 298.386 3.592 50 10 CHCAHN CC1(C[NH2+]Cc2ccccc2[O-])C2CC3CC(C2)CC1C3 ZINC000005043982 170060134 /nfs/dbraw/zinc/06/01/34/170060134.db2.gz FRNYNAGCUIJFRD-UHFFFAOYSA-N 0 3 285.431 3.944 50 10 CHCAHN CC[N@H+](Cc1ccncc1)Cc1c([O-])ccc2ccccc21 ZINC000006318709 170191142 /nfs/dbraw/zinc/19/11/42/170191142.db2.gz WVELZHAEBOZGQP-UHFFFAOYSA-N 0 3 292.382 3.963 50 10 CHCAHN CC[N@@H+](Cc1ccncc1)Cc1c([O-])ccc2ccccc21 ZINC000006318709 170191143 /nfs/dbraw/zinc/19/11/43/170191143.db2.gz WVELZHAEBOZGQP-UHFFFAOYSA-N 0 3 292.382 3.963 50 10 CHCAHN CN(C)c1ccc(CNCc2ccc(Cl)cc2)cc1 ZINC000007783414 170302688 /nfs/dbraw/zinc/30/26/88/170302688.db2.gz ARQAPYCQFLVWJF-UHFFFAOYSA-N 0 3 274.795 3.696 50 10 CHCAHN CC(C)c1cc([C@H]2CCCN2Cc2ccccc2O)on1 ZINC000035511314 172242360 /nfs/dbraw/zinc/24/23/60/172242360.db2.gz RZVQAMYAVOXNFS-OAHLLOKOSA-N 0 3 286.375 3.841 50 10 CHCAHN Cc1ccc([O-])c(C[N@@H+](C)[C@@H](C)c2cccs2)c1 ZINC000065405157 567899052 /nfs/dbraw/zinc/89/90/52/567899052.db2.gz ULPURDABWIVJED-LBPRGKRZSA-N 0 3 261.390 3.955 50 10 CHCAHN Cc1ccc([O-])c(C[N@H+](C)[C@@H](C)c2cccs2)c1 ZINC000065405157 567899054 /nfs/dbraw/zinc/89/90/54/567899054.db2.gz ULPURDABWIVJED-LBPRGKRZSA-N 0 3 261.390 3.955 50 10 CHCAHN [O-]c1ccccc1C[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000022023316 1118173814 /nfs/dbraw/zinc/17/38/14/1118173814.db2.gz QKGCWXDVBXIISA-MRXNPFEDSA-N 0 3 268.360 3.514 50 10 CHCAHN [O-]c1ccccc1C[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000022023316 1118173818 /nfs/dbraw/zinc/17/38/18/1118173818.db2.gz QKGCWXDVBXIISA-MRXNPFEDSA-N 0 3 268.360 3.514 50 10 CHCAHN [O-]c1ccccc1C[NH2+][C@@H]1CCCc2ccccc21 ZINC000020133496 171021095 /nfs/dbraw/zinc/02/10/95/171021095.db2.gz HCHNILMKJZYXOC-MRXNPFEDSA-N 0 3 253.345 3.559 50 10 CHCAHN C[C@H](NCc1ccc(N(C)C)cc1)c1ccccc1 ZINC000005912045 170154648 /nfs/dbraw/zinc/15/46/48/170154648.db2.gz KDFFNUSURATPTL-AWEZNQCLSA-N 0 3 254.377 3.603 50 10 CHCAHN CCC(=O)Nc1ccc([C@H](C)[NH2+]Cc2ccccc2[O-])cc1 ZINC000058440380 567177838 /nfs/dbraw/zinc/17/78/38/567177838.db2.gz WQGDDNHCKYUWRV-ZDUSSCGKSA-N 0 3 298.386 3.592 50 10 CHCAHN COc1cccc(CN2CCCC[C@@H]2c2cccnc2)c1O ZINC000022023195 567881309 /nfs/dbraw/zinc/88/13/09/567881309.db2.gz FXIRDCQKVPVYIE-MRXNPFEDSA-N 0 3 298.386 3.523 50 10 CHCAHN COc1ccc(C[N@@H+]2CCCC[C@H]2c2cccnc2)c([O-])c1 ZINC000022023297 1118173914 /nfs/dbraw/zinc/17/39/14/1118173914.db2.gz HMBGMIYYOICRLN-KRWDZBQOSA-N 0 3 298.386 3.523 50 10 CHCAHN COc1ccc(C[N@H+]2CCCC[C@H]2c2cccnc2)c([O-])c1 ZINC000022023297 1118173917 /nfs/dbraw/zinc/17/39/17/1118173917.db2.gz HMBGMIYYOICRLN-KRWDZBQOSA-N 0 3 298.386 3.523 50 10 CHCAHN COc1ccc(CN2CCCC[C@H]2c2cccnc2)c(O)c1 ZINC000022023297 1118173920 /nfs/dbraw/zinc/17/39/20/1118173920.db2.gz HMBGMIYYOICRLN-KRWDZBQOSA-N 0 3 298.386 3.523 50 10 CHCAHN CC[C@@H](NCc1cc(C(C)C)no1)c1ccccc1O ZINC000155844548 188230883 /nfs/dbraw/zinc/23/08/83/188230883.db2.gz LJVLLRYTHWZGBM-CQSZACIVSA-N 0 3 274.364 3.745 50 10 CHCAHN O=[N+]([N-]c1nc(-c2ccccc2)no1)c1ccccc1 ZINC000225404403 567112836 /nfs/dbraw/zinc/11/28/36/567112836.db2.gz GWDPBIGRFMWKMP-UHFFFAOYSA-N 0 3 267.268 3.554 50 10 CHCAHN CN(C)c1ccc(CN2CCCC[C@@H]2c2cccnc2)cc1 ZINC000584904352 567859913 /nfs/dbraw/zinc/85/99/13/567859913.db2.gz HYUKIKGTXIQLNB-LJQANCHMSA-N 0 3 295.430 3.875 50 10 CHCAHN Cc1cc([O-])c(C[N@@H+]2CC[C@@H]2c2ccccc2)cc1C ZINC000054493199 570374272 /nfs/dbraw/zinc/37/42/72/570374272.db2.gz SDLZPWGAOUGSML-QGZVFWFLSA-N 0 3 267.372 3.956 50 10 CHCAHN Cc1cc([O-])c(C[N@H+]2CC[C@@H]2c2ccccc2)cc1C ZINC000054493199 570374277 /nfs/dbraw/zinc/37/42/77/570374277.db2.gz SDLZPWGAOUGSML-QGZVFWFLSA-N 0 3 267.372 3.956 50 10 CHCAHN Cc1cc(O)c(CN2CC[C@@H]2c2ccccc2)cc1C ZINC000054493199 570374280 /nfs/dbraw/zinc/37/42/80/570374280.db2.gz SDLZPWGAOUGSML-QGZVFWFLSA-N 0 3 267.372 3.956 50 10 CHCAHN CCOc1cccc(CN[C@H](C)c2ccc(F)cc2)c1O ZINC000020095525 567880889 /nfs/dbraw/zinc/88/08/89/567880889.db2.gz FCCJHGQHMFGVEV-GFCCVEGCSA-N 0 3 289.350 3.781 50 10 CHCAHN CCOc1cccc(C[NH2+][C@H](C)c2ccc(F)cc2)c1[O-] ZINC000020095525 567880890 /nfs/dbraw/zinc/88/08/90/567880890.db2.gz FCCJHGQHMFGVEV-GFCCVEGCSA-N 0 3 289.350 3.781 50 10 CHCAHN CCOc1ccccc1CNCc1ccc(N(C)C)c(C)c1 ZINC000072289941 567884371 /nfs/dbraw/zinc/88/43/71/567884371.db2.gz FSQUMLYQGHSYBY-UHFFFAOYSA-N 0 3 298.430 3.750 50 10 CHCAHN C[N@@H+](Cc1cccc2cnccc21)Cc1cc(F)ccc1[O-] ZINC000067774490 567900814 /nfs/dbraw/zinc/90/08/14/567900814.db2.gz NBALVBXFPXYAED-UHFFFAOYSA-N 0 3 296.345 3.712 50 10 CHCAHN C[N@H+](Cc1cccc2cnccc21)Cc1cc(F)ccc1[O-] ZINC000067774490 567900816 /nfs/dbraw/zinc/90/08/16/567900816.db2.gz NBALVBXFPXYAED-UHFFFAOYSA-N 0 3 296.345 3.712 50 10 CHCAHN [O-]c1ccccc1C[NH2+][C@H]1CCCc2ccccc21 ZINC000020133499 171021500 /nfs/dbraw/zinc/02/15/00/171021500.db2.gz HCHNILMKJZYXOC-INIZCTEOSA-N 0 3 253.345 3.559 50 10 CHCAHN CCCN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3 ZINC000001735106 567842903 /nfs/dbraw/zinc/84/29/03/567842903.db2.gz BTGAJCKRXPNBFI-HNNXBMFYSA-N 0 3 295.382 3.630 50 10 in-vitro CHCAHN Cc1ccc([O-])c(C[N@@H+](C)[C@H](C)c2cccs2)c1 ZINC000065405159 567898999 /nfs/dbraw/zinc/89/89/99/567898999.db2.gz ULPURDABWIVJED-GFCCVEGCSA-N 0 3 261.390 3.955 50 10 CHCAHN Cc1ccc([O-])c(C[N@H+](C)[C@H](C)c2cccs2)c1 ZINC000065405159 567899001 /nfs/dbraw/zinc/89/90/01/567899001.db2.gz ULPURDABWIVJED-GFCCVEGCSA-N 0 3 261.390 3.955 50 10 CHCAHN CC[NH+](CC)Cc1cc(Cc2ccccc2)ccc1[O-] ZINC000001707018 1121721650 /nfs/dbraw/zinc/72/16/50/1121721650.db2.gz RKAAGHWZBLKAOY-UHFFFAOYSA-N 0 3 269.388 3.825 50 10 CHCAHN Cc1ccc2c(c1C)OC[C@H]2NCc1cc(C)c(C)cc1O ZINC000170642678 567056631 /nfs/dbraw/zinc/05/66/31/567056631.db2.gz KLCDTAQZPRPOGW-QGZVFWFLSA-N 0 3 297.398 3.849 50 10 CHCAHN CCN(CC)c1ccc(CN2CCCSCC2)cc1F ZINC000095468622 567136602 /nfs/dbraw/zinc/13/66/02/567136602.db2.gz WMLBOQWFUJPNAH-UHFFFAOYSA-N 0 3 296.455 3.611 50 10 CHCAHN CCc1onc(C)c1[C@H]1CCC[N@@H+]1Cc1ccccc1[O-] ZINC000021720990 171320898 /nfs/dbraw/zinc/32/08/98/171320898.db2.gz WTFLUHNTCCWXLI-CQSZACIVSA-N 0 3 286.375 3.588 50 10 CHCAHN CCc1onc(C)c1[C@H]1CCC[N@H+]1Cc1ccccc1[O-] ZINC000021720990 171320900 /nfs/dbraw/zinc/32/09/00/171320900.db2.gz WTFLUHNTCCWXLI-CQSZACIVSA-N 0 3 286.375 3.588 50 10 CHCAHN COc1ccc(C[N@@H+]2CCCC[C@@H]2c2cccnc2)c([O-])c1 ZINC000022023296 1118173989 /nfs/dbraw/zinc/17/39/89/1118173989.db2.gz HMBGMIYYOICRLN-QGZVFWFLSA-N 0 3 298.386 3.523 50 10 CHCAHN COc1ccc(C[N@H+]2CCCC[C@@H]2c2cccnc2)c([O-])c1 ZINC000022023296 1118173992 /nfs/dbraw/zinc/17/39/92/1118173992.db2.gz HMBGMIYYOICRLN-QGZVFWFLSA-N 0 3 298.386 3.523 50 10 CHCAHN COc1ccc(CN2CCCC[C@@H]2c2cccnc2)c(O)c1 ZINC000022023296 1118173994 /nfs/dbraw/zinc/17/39/94/1118173994.db2.gz HMBGMIYYOICRLN-QGZVFWFLSA-N 0 3 298.386 3.523 50 10 CHCAHN COc1ccc2nc3cc(Cl)ccc3c(N)c2c1 ZINC000004429033 567857279 /nfs/dbraw/zinc/85/72/79/567857279.db2.gz IHHSSHCBRVYGJX-UHFFFAOYSA-N 0 3 258.708 3.632 50 10 CHCAHN COc1ccccc1[C@@H](C)N(C)Cc1cc(C)ccc1O ZINC000065384311 567898687 /nfs/dbraw/zinc/89/86/87/567898687.db2.gz DZTBDNXHJAUVIU-CQSZACIVSA-N 0 3 285.387 3.902 50 10 CHCAHN Cc1ccc2c(c1C)OC[C@@H]2NCc1cc(C)c(C)cc1O ZINC000170642676 567056337 /nfs/dbraw/zinc/05/63/37/567056337.db2.gz KLCDTAQZPRPOGW-KRWDZBQOSA-N 0 3 297.398 3.849 50 10 CHCAHN CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3 ZINC000002539817 567847643 /nfs/dbraw/zinc/84/76/43/567847643.db2.gz BTGAJCKRXPNBFI-OAHLLOKOSA-N 0 3 295.382 3.630 50 10 in-vivo CHCAHN CN(C)c1ccc(CNCc2cccc3cccnc32)cc1 ZINC000032899527 567870972 /nfs/dbraw/zinc/87/09/72/567870972.db2.gz JAGKBLGLPPTPIZ-UHFFFAOYSA-N 0 3 291.398 3.591 50 10 CHCAHN CCOc1cccc(CNCc2cccc(Cl)c2)c1O ZINC000040477132 174282784 /nfs/dbraw/zinc/28/27/84/174282784.db2.gz RSEWHVPDVDZUAS-UHFFFAOYSA-N 0 3 291.778 3.734 50 10 CHCAHN CCOc1cccc(C[NH2+][C@@H](C)c2ccccc2)c1[O-] ZINC000019878309 567879491 /nfs/dbraw/zinc/87/94/91/567879491.db2.gz XTCVGLGZCBBRJV-ZDUSSCGKSA-N 0 3 271.360 3.642 50 10 CHCAHN Cc1ccc([O-])c(C[N@@H+](C)Cc2cccc3ncccc23)c1 ZINC000065375093 567898665 /nfs/dbraw/zinc/89/86/65/567898665.db2.gz DILNJGSIRUGYNC-UHFFFAOYSA-N 0 3 292.382 3.881 50 10 CHCAHN Cc1ccc([O-])c(C[N@H+](C)Cc2cccc3ncccc23)c1 ZINC000065375093 567898666 /nfs/dbraw/zinc/89/86/66/567898666.db2.gz DILNJGSIRUGYNC-UHFFFAOYSA-N 0 3 292.382 3.881 50 10 CHCAHN CC[C@@H]([NH2+]Cc1ccc(NC(C)=O)cc1)c1ccccc1[O-] ZINC000186092901 567937594 /nfs/dbraw/zinc/93/75/94/567937594.db2.gz NTIJARTXXFFRRH-QGZVFWFLSA-N 0 3 298.386 3.592 50 10 CHCAHN Cc1cc([O-])c(C[N@@H+]2CC[C@H]2c2ccccc2)cc1C ZINC000054493201 570374339 /nfs/dbraw/zinc/37/43/39/570374339.db2.gz SDLZPWGAOUGSML-KRWDZBQOSA-N 0 3 267.372 3.956 50 10 CHCAHN Cc1cc([O-])c(C[N@H+]2CC[C@H]2c2ccccc2)cc1C ZINC000054493201 570374342 /nfs/dbraw/zinc/37/43/42/570374342.db2.gz SDLZPWGAOUGSML-KRWDZBQOSA-N 0 3 267.372 3.956 50 10 CHCAHN Cc1cc(O)c(CN2CC[C@H]2c2ccccc2)cc1C ZINC000054493201 570374345 /nfs/dbraw/zinc/37/43/45/570374345.db2.gz SDLZPWGAOUGSML-KRWDZBQOSA-N 0 3 267.372 3.956 50 10 CHCAHN [O-]c1ccc(-c2cccnc2)cc1C[NH2+]Cc1ccccc1 ZINC000014986547 567956135 /nfs/dbraw/zinc/95/61/35/567956135.db2.gz GHPGRUSCVDQZKU-UHFFFAOYSA-N 0 3 290.366 3.744 50 10 CHCAHN CCOc1cccc(C[N@H+](CC)Cc2ccccc2)c1[O-] ZINC000004988523 170049450 /nfs/dbraw/zinc/04/94/50/170049450.db2.gz VSZZWGXEOUVQAS-UHFFFAOYSA-N 0 3 285.387 3.813 50 10 CHCAHN CCOc1cccc(C[N@@H+](CC)Cc2ccccc2)c1[O-] ZINC000004988523 170049451 /nfs/dbraw/zinc/04/94/51/170049451.db2.gz VSZZWGXEOUVQAS-UHFFFAOYSA-N 0 3 285.387 3.813 50 10 CHCAHN CC(C)[C@H]([NH2+]Cc1ccccc1[O-])c1ccccc1 ZINC000036967322 567009973 /nfs/dbraw/zinc/00/99/73/567009973.db2.gz COMLYFGIZNACNL-KRWDZBQOSA-N 0 3 255.361 3.879 50 10 CHCAHN CC[C@H]1Cc2ccccc2C[N@@H+]1Cc1ccccc1[O-] ZINC000170597317 567012106 /nfs/dbraw/zinc/01/21/06/567012106.db2.gz GLSZGTUMHCQLLL-KRWDZBQOSA-N 0 3 267.372 3.729 50 10 CHCAHN CC[C@H]1Cc2ccccc2C[N@H+]1Cc1ccccc1[O-] ZINC000170597317 567012112 /nfs/dbraw/zinc/01/21/12/567012112.db2.gz GLSZGTUMHCQLLL-KRWDZBQOSA-N 0 3 267.372 3.729 50 10 CHCAHN [O-]c1ccccc1C[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000022023317 1118173551 /nfs/dbraw/zinc/17/35/51/1118173551.db2.gz QKGCWXDVBXIISA-INIZCTEOSA-N 0 3 268.360 3.514 50 10 CHCAHN [O-]c1ccccc1C[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000022023317 1118173553 /nfs/dbraw/zinc/17/35/53/1118173553.db2.gz QKGCWXDVBXIISA-INIZCTEOSA-N 0 3 268.360 3.514 50 10 CHCAHN CC1CC[NH+](Cc2cc(C(C)(C)C)cc(O)c2[O-])CC1 ZINC000013000029 566956136 /nfs/dbraw/zinc/95/61/36/566956136.db2.gz IJRNEXUMASHAMA-UHFFFAOYSA-N 0 3 277.408 3.627 50 10 CHCAHN CCN(CC)c1ccc(CNCc2ccc(F)cc2)cc1 ZINC000000360718 567826809 /nfs/dbraw/zinc/82/68/09/567826809.db2.gz AORCMNREQLYCLT-UHFFFAOYSA-N 0 3 286.394 3.962 50 10 CHCAHN COc1ccc(O)c(CN2CCCC[C@H]2c2cccnc2)c1 ZINC000022023315 567881152 /nfs/dbraw/zinc/88/11/52/567881152.db2.gz FIASJTCNOGERCK-KRWDZBQOSA-N 0 3 298.386 3.523 50 10 CHCAHN c1nnc(Nc2c3ccccc3nc3ccccc32)s1 ZINC000004151277 567855805 /nfs/dbraw/zinc/85/58/05/567855805.db2.gz BXPSRTMMZJWLBI-UHFFFAOYSA-N 0 3 278.340 3.983 50 10 CHCAHN CN(C)c1ccc(CN2CCCC[C@H]2c2cccnc2)cc1 ZINC000584904351 567860007 /nfs/dbraw/zinc/86/00/07/567860007.db2.gz HYUKIKGTXIQLNB-IBGZPJMESA-N 0 3 295.430 3.875 50 10 CHCAHN [NH3+][C@@H](c1ccc(F)cc1)c1c([O-])ccc2ccccc21 ZINC000032098976 567885704 /nfs/dbraw/zinc/88/57/04/567885704.db2.gz DAZXLXCTCBZKGX-KRWDZBQOSA-N 0 3 267.303 3.733 50 10 CHCAHN CC(C)c1cc([C@@H]2CCCN2Cc2ccccc2O)on1 ZINC000035511313 172242128 /nfs/dbraw/zinc/24/21/28/172242128.db2.gz RZVQAMYAVOXNFS-HNNXBMFYSA-N 0 3 286.375 3.841 50 10 CHCAHN Oc1cc2c(cc1CN1CCc3sccc3C1)CCC2 ZINC000032888335 567870126 /nfs/dbraw/zinc/87/01/26/567870126.db2.gz ZZCDVWDIXOTDKP-UHFFFAOYSA-N 0 3 285.412 3.501 50 10 CHCAHN CCOc1cccc(CN[C@@H](C)c2ccc(F)cc2)c1O ZINC000020095523 567880855 /nfs/dbraw/zinc/88/08/55/567880855.db2.gz FCCJHGQHMFGVEV-LBPRGKRZSA-N 0 3 289.350 3.781 50 10 CHCAHN CCOc1cccc(C[NH2+][C@@H](C)c2ccc(F)cc2)c1[O-] ZINC000020095523 567880856 /nfs/dbraw/zinc/88/08/56/567880856.db2.gz FCCJHGQHMFGVEV-LBPRGKRZSA-N 0 3 289.350 3.781 50 10 CHCAHN C[C@@H](NCc1ccc(N(C)C)cc1)c1ccccc1 ZINC000005925537 170156046 /nfs/dbraw/zinc/15/60/46/170156046.db2.gz KDFFNUSURATPTL-CQSZACIVSA-N 0 3 254.377 3.603 50 10 CHCAHN Fc1ccc2c(c1)CC[C@H]2NCc1ccc2c(c1)CCO2 ZINC000065521398 567008200 /nfs/dbraw/zinc/00/82/00/567008200.db2.gz PFEAPDHFROIQIX-QGZVFWFLSA-N 0 3 283.346 3.538 50 10 CHCAHN COc1ccc(O)c(CN2CCCC[C@@H]2c2cccnc2)c1 ZINC000022023314 567881287 /nfs/dbraw/zinc/88/12/87/567881287.db2.gz FIASJTCNOGERCK-QGZVFWFLSA-N 0 3 298.386 3.523 50 10 CHCAHN Cc1ccc([C@H]([NH3+])c2c([O-])ccc3ccccc32)cc1 ZINC000032098979 567885695 /nfs/dbraw/zinc/88/56/95/567885695.db2.gz WOXKSBPHXSAUAJ-SFHVURJKSA-N 0 3 263.340 3.902 50 10 CHCAHN COc1ccccc1[C@H](C)N(C)Cc1cc(C)ccc1O ZINC000065384310 567898643 /nfs/dbraw/zinc/89/86/43/567898643.db2.gz DZTBDNXHJAUVIU-AWEZNQCLSA-N 0 3 285.387 3.902 50 10 CHCAHN Cc1cc([O-])c(C[N@@H+]2CCc3ccccc3C2)cc1C ZINC000006208936 170182879 /nfs/dbraw/zinc/18/28/79/170182879.db2.gz NNQCJBSOBDXWNJ-UHFFFAOYSA-N 0 3 267.372 3.567 50 10 CHCAHN Cc1cc([O-])c(C[N@H+]2CCc3ccccc3C2)cc1C ZINC000006208936 170182880 /nfs/dbraw/zinc/18/28/80/170182880.db2.gz NNQCJBSOBDXWNJ-UHFFFAOYSA-N 0 3 267.372 3.567 50 10 CHCAHN [NH3+][C@@H](c1ccc([N+](=O)[O-])cc1)c1c([O-])ccc2ccccc21 ZINC000032098966 567885426 /nfs/dbraw/zinc/88/54/26/567885426.db2.gz RCKKLKGXKJZYJL-KRWDZBQOSA-N 0 3 294.310 3.502 50 10 CHCAHN Cc1cc2n(c1CN1CCCCC1)CCn1c(C)ccc1-2 ZINC000000509208 570284168 /nfs/dbraw/zinc/28/41/68/570284168.db2.gz BAOFKHFGYMOQPA-UHFFFAOYSA-N 0 3 283.419 3.573 50 10 CHCAHN [O-]c1ccc(Cc2ccccc2)cc1C[NH+]1CCCCC1 ZINC000096026542 567138791 /nfs/dbraw/zinc/13/87/91/567138791.db2.gz JFCAQHJAOJDLBW-UHFFFAOYSA-N 0 3 281.399 3.969 50 10 CHCAHN Cc1ccc(OCC[N@@H+](C)Cc2ccccc2[O-])c(C)c1 ZINC000055108324 570240446 /nfs/dbraw/zinc/24/04/46/570240446.db2.gz VIGCIEQWXVSCFE-UHFFFAOYSA-N 0 3 285.387 3.520 50 10 CHCAHN Cc1ccc(OCC[N@H+](C)Cc2ccccc2[O-])c(C)c1 ZINC000055108324 570240449 /nfs/dbraw/zinc/24/04/49/570240449.db2.gz VIGCIEQWXVSCFE-UHFFFAOYSA-N 0 3 285.387 3.520 50 10 CHCAHN COc1cccc(CN2CCCC[C@H]2c2cccnc2)c1O ZINC000022023196 256874427 /nfs/dbraw/zinc/87/44/27/256874427.db2.gz FXIRDCQKVPVYIE-INIZCTEOSA-N 0 3 298.386 3.523 50 10 CHCAHN COc1ccc2ccc([O-])c(C[NH+]3CCCCC3)c2c1 ZINC000006985696 170260345 /nfs/dbraw/zinc/26/03/45/170260345.db2.gz YOOQBXDANCYCLB-UHFFFAOYSA-N 0 3 271.360 3.540 50 10 CHCAHN CCOc1cccc(CNCc2ccc(Cl)cc2)c1O ZINC000020209699 171073218 /nfs/dbraw/zinc/07/32/18/171073218.db2.gz MHKVJWHSXCJQJB-UHFFFAOYSA-N 0 3 291.778 3.734 50 10 CHCAHN CCOc1cccc(C[NH2+]Cc2ccc(Cl)cc2)c1[O-] ZINC000020209699 171073219 /nfs/dbraw/zinc/07/32/19/171073219.db2.gz MHKVJWHSXCJQJB-UHFFFAOYSA-N 0 3 291.778 3.734 50 10 CHCAHN [O-]c1ccccc1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000084857706 567917187 /nfs/dbraw/zinc/91/71/87/567917187.db2.gz HKQVTPBVLADEJE-UHFFFAOYSA-N 0 3 281.399 3.847 50 10 CHCAHN CC(C)[C@@H]([NH2+]Cc1ccccc1[O-])c1ccccc1 ZINC000036967324 567009601 /nfs/dbraw/zinc/00/96/01/567009601.db2.gz COMLYFGIZNACNL-QGZVFWFLSA-N 0 3 255.361 3.879 50 10 CHCAHN CCC(=O)Nc1ccc([C@@H](C)[NH2+]Cc2ccccc2[O-])cc1 ZINC000058440378 567178187 /nfs/dbraw/zinc/17/81/87/567178187.db2.gz WQGDDNHCKYUWRV-CYBMUJFWSA-N 0 3 298.386 3.592 50 10 CHCAHN [O-]c1ccccc1C[NH2+]CC12CC3CC(CC(C3)C1)C2 ZINC000004310793 567194920 /nfs/dbraw/zinc/19/49/20/567194920.db2.gz PHHQJRNBHFUTSH-UHFFFAOYSA-N 0 3 271.404 3.698 50 10 CHCAHN CCN(CC)c1ccc(CNCc2cccs2)cc1 ZINC000000360464 567826607 /nfs/dbraw/zinc/82/66/07/567826607.db2.gz NJYATSAMUKBJGQ-UHFFFAOYSA-N 0 3 274.433 3.884 50 10 CHCAHN CC[C@H](NCc1cc(C(C)C)no1)c1ccccc1O ZINC000155844439 188230608 /nfs/dbraw/zinc/23/06/08/188230608.db2.gz LJVLLRYTHWZGBM-AWEZNQCLSA-N 0 3 274.364 3.745 50 10 CHCAHN [NH3+][C@H](c1ccc([N+](=O)[O-])cc1)c1c([O-])ccc2ccccc21 ZINC000032098967 567885632 /nfs/dbraw/zinc/88/56/32/567885632.db2.gz RCKKLKGXKJZYJL-QGZVFWFLSA-N 0 3 294.310 3.502 50 10 CHCAHN C[C@H]1CCC[N@H+](Cc2cc(-c3cccnc3)ccc2[O-])C1 ZINC000015006615 567869745 /nfs/dbraw/zinc/86/97/45/567869745.db2.gz YOHNHXIJRQUGBU-AWEZNQCLSA-N 0 3 282.387 3.686 50 10 CHCAHN C[C@H]1CCC[N@@H+](Cc2cc(-c3cccnc3)ccc2[O-])C1 ZINC000015006615 567869746 /nfs/dbraw/zinc/86/97/46/567869746.db2.gz YOHNHXIJRQUGBU-AWEZNQCLSA-N 0 3 282.387 3.686 50 10 CHCAHN Cc1ccc([C@@H]([NH3+])c2c([O-])ccc3ccccc32)cc1 ZINC000032098978 567885384 /nfs/dbraw/zinc/88/53/84/567885384.db2.gz WOXKSBPHXSAUAJ-GOSISDBHSA-N 0 3 263.340 3.902 50 10 CHCAHN [NH3+][C@H](c1ccc(F)cc1)c1c([O-])ccc2ccccc21 ZINC000032098977 567885606 /nfs/dbraw/zinc/88/56/06/567885606.db2.gz DAZXLXCTCBZKGX-QGZVFWFLSA-N 0 3 267.303 3.733 50 10 CHCAHN C[C@@H]1CCC[N@H+](Cc2cc(-c3cccnc3)ccc2[O-])C1 ZINC000015006613 567870034 /nfs/dbraw/zinc/87/00/34/567870034.db2.gz YOHNHXIJRQUGBU-CQSZACIVSA-N 0 3 282.387 3.686 50 10 CHCAHN C[C@@H]1CCC[N@@H+](Cc2cc(-c3cccnc3)ccc2[O-])C1 ZINC000015006613 567870035 /nfs/dbraw/zinc/87/00/35/567870035.db2.gz YOHNHXIJRQUGBU-CQSZACIVSA-N 0 3 282.387 3.686 50 10 CHCAHN CCN(CC)c1ccc(CNCc2ccc(OC)cc2)cc1 ZINC000006869701 170251360 /nfs/dbraw/zinc/25/13/60/170251360.db2.gz SVUFGXYDOUBOFK-UHFFFAOYSA-N 0 3 298.430 3.831 50 10 CHCAHN CCOc1cccc(C[NH2+][C@H](C)c2ccccc2)c1[O-] ZINC000019878311 567879771 /nfs/dbraw/zinc/87/97/71/567879771.db2.gz XTCVGLGZCBBRJV-CYBMUJFWSA-N 0 3 271.360 3.642 50 10 CHCAHN