smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2nc(C(=O)Nc3nc(C#N)c(C#N)[n-]3)ccc2c(=O)n(C)c1=O ZINC000026266344 484622801 /nfs/dbraw/zinc/62/28/01/484622801.db2.gz FWWNEDXLHYPRAL-UHFFFAOYSA-N -1 0 350.298 -0.649 20 30 FBEDRM Cn1c2ncc(C(=O)Nc3nc(C#N)c(C#N)[n-]3)cc2c(=O)n(C)c1=O ZINC000026267566 484389875 /nfs/dbraw/zinc/38/98/75/484389875.db2.gz MTKSNFLJSKNKRP-UHFFFAOYSA-N -1 0 350.298 -0.649 20 30 FBEDRM N#Cc1cccnc1N1CCCN(C(=O)Cn2[n-]c(=O)ccc2=O)CC1 ZINC000098036487 243130644 /nfs/dbraw/zinc/13/06/44/243130644.db2.gz YNGCDOUYOKOCJU-UHFFFAOYSA-N -1 0 354.370 -0.458 20 30 FBEDRM CN(Cc1nc(=O)c2sccc2[n-]1)c1c(C#N)c(=O)n(C)c(=O)n1C ZINC000186581723 484298801 /nfs/dbraw/zinc/29/88/01/484298801.db2.gz UJQNLOMKOGZIBJ-UHFFFAOYSA-N -1 0 358.383 -0.110 20 30 FBEDRM C#CCNS(=O)(=O)c1ccc(C(=O)N[C@@]2(C(=O)[O-])CCOC2)cc1 ZINC000262074511 484937850 /nfs/dbraw/zinc/93/78/50/484937850.db2.gz CUBIZRWMCBAJCQ-HNNXBMFYSA-N -1 0 352.368 -0.428 20 30 FBEDRM C#CCNS(=O)(=O)c1ccc(C(=O)N[C@]2(C(=O)[O-])CCOC2)cc1 ZINC000262074512 484937389 /nfs/dbraw/zinc/93/73/89/484937389.db2.gz CUBIZRWMCBAJCQ-OAHLLOKOSA-N -1 0 352.368 -0.428 20 30 FBEDRM C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@](C)(COC)C(=O)[O-])c1 ZINC000262080398 484937532 /nfs/dbraw/zinc/93/75/32/484937532.db2.gz DOPCWDYWEMMKHP-HNNXBMFYSA-N -1 0 354.384 -0.182 20 30 FBEDRM C#CCNS(=O)(=O)c1cccc(C(=O)N[C@](C)(COC)C(=O)[O-])c1 ZINC000262080402 484937656 /nfs/dbraw/zinc/93/76/56/484937656.db2.gz DOPCWDYWEMMKHP-OAHLLOKOSA-N -1 0 354.384 -0.182 20 30 FBEDRM C#CCNS(=O)(=O)c1ccc(C(=O)N2C[C@@H](C)O[C@@H](C(=O)[O-])C2)cc1 ZINC000262104218 484938463 /nfs/dbraw/zinc/93/84/63/484938463.db2.gz CUBRUKBQZFGPNR-BXUZGUMPSA-N -1 0 366.395 -0.088 20 30 FBEDRM C#CCNS(=O)(=O)c1ccc(C(=O)N2C[C@@H](C)O[C@H](C(=O)[O-])C2)cc1 ZINC000262104219 484939171 /nfs/dbraw/zinc/93/91/71/484939171.db2.gz CUBRUKBQZFGPNR-RISCZKNCSA-N -1 0 366.395 -0.088 20 30 FBEDRM C#CCNS(=O)(=O)c1ccc(C(=O)N[C@@](C)(COC)C(=O)[O-])cc1 ZINC000262178501 484938793 /nfs/dbraw/zinc/93/87/93/484938793.db2.gz XIJYLGKWOGMIJL-HNNXBMFYSA-N -1 0 354.384 -0.182 20 30 FBEDRM C#CCNS(=O)(=O)c1ccc(C(=O)N[C@](C)(COC)C(=O)[O-])cc1 ZINC000262178503 484939046 /nfs/dbraw/zinc/93/90/46/484939046.db2.gz XIJYLGKWOGMIJL-OAHLLOKOSA-N -1 0 354.384 -0.182 20 30 FBEDRM C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@]2(C(=O)[O-])CCOC2)c1 ZINC000262225095 484940286 /nfs/dbraw/zinc/94/02/86/484940286.db2.gz UMLIWOOOXDUHOM-HNNXBMFYSA-N -1 0 352.368 -0.428 20 30 FBEDRM C#CCNS(=O)(=O)c1cccc(C(=O)N[C@]2(C(=O)[O-])CCOC2)c1 ZINC000262225097 484940417 /nfs/dbraw/zinc/94/04/17/484940417.db2.gz UMLIWOOOXDUHOM-OAHLLOKOSA-N -1 0 352.368 -0.428 20 30 FBEDRM C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H](CCOC)C(=O)[O-])c1 ZINC000262264754 484940230 /nfs/dbraw/zinc/94/02/30/484940230.db2.gz FRKKPUNTKJQNBF-CYBMUJFWSA-N -1 0 354.384 -0.182 20 30 FBEDRM C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](CCOC)C(=O)[O-])c1 ZINC000262264756 484940240 /nfs/dbraw/zinc/94/02/40/484940240.db2.gz FRKKPUNTKJQNBF-ZDUSSCGKSA-N -1 0 354.384 -0.182 20 30 FBEDRM C#CCNS(=O)(=O)c1cccc(C(=O)N2C[C@@H](C)O[C@@H](C(=O)[O-])C2)c1 ZINC000262284754 484940545 /nfs/dbraw/zinc/94/05/45/484940545.db2.gz ZFYQPFDMHOTUIT-BXUZGUMPSA-N -1 0 366.395 -0.088 20 30 FBEDRM C#CCNS(=O)(=O)c1cccc(C(=O)N2C[C@@H](C)O[C@H](C(=O)[O-])C2)c1 ZINC000262284757 484940621 /nfs/dbraw/zinc/94/06/21/484940621.db2.gz ZFYQPFDMHOTUIT-RISCZKNCSA-N -1 0 366.395 -0.088 20 30 FBEDRM C#CCNS(=O)(=O)c1ccc(C(=O)N[C@H](CCOC)C(=O)[O-])cc1 ZINC000262288689 657653176 /nfs/dbraw/zinc/65/31/76/657653176.db2.gz KTUGZSVFVPYVIJ-CYBMUJFWSA-N -1 0 354.384 -0.182 20 30 FBEDRM C#CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](CCOC)C(=O)[O-])cc1 ZINC000262288692 659066368 /nfs/dbraw/zinc/06/63/68/659066368.db2.gz KTUGZSVFVPYVIJ-ZDUSSCGKSA-N -1 0 354.384 -0.182 20 30 FBEDRM C#CCNS(=O)(=O)c1cccc(C(=O)N(CCOC)CC(=O)[O-])c1 ZINC000262345204 484335772 /nfs/dbraw/zinc/33/57/72/484335772.db2.gz AFJGVRHVOXKZPI-UHFFFAOYSA-N -1 0 354.384 -0.229 20 30 FBEDRM C#CCNS(=O)(=O)c1ccc(C(=O)N(CCOC)CC(=O)[O-])cc1 ZINC000262365417 484341555 /nfs/dbraw/zinc/34/15/55/484341555.db2.gz DLZPKLUTMLSPKK-UHFFFAOYSA-N -1 0 354.384 -0.229 20 30 FBEDRM C#CCNS(=O)(=O)c1ccc(C(=O)N2CCO[C@H](CC(=O)[O-])C2)cc1 ZINC000262436879 484367944 /nfs/dbraw/zinc/36/79/44/484367944.db2.gz LXSAKTBRQHRYHE-CYBMUJFWSA-N -1 0 366.395 -0.086 20 30 FBEDRM C#CCNS(=O)(=O)c1ccc(C(=O)N2CCO[C@@H](CC(=O)[O-])C2)cc1 ZINC000262436882 484367757 /nfs/dbraw/zinc/36/77/57/484367757.db2.gz LXSAKTBRQHRYHE-ZDUSSCGKSA-N -1 0 366.395 -0.086 20 30 FBEDRM C#CCNS(=O)(=O)c1cccc(C(=O)N2CCO[C@H](CC(=O)[O-])C2)c1 ZINC000262462440 484381304 /nfs/dbraw/zinc/38/13/04/484381304.db2.gz WHLBSYIBSUWRHV-CYBMUJFWSA-N -1 0 366.395 -0.086 20 30 FBEDRM C#CCNS(=O)(=O)c1cccc(C(=O)N2CCO[C@@H](CC(=O)[O-])C2)c1 ZINC000262462443 484381442 /nfs/dbraw/zinc/38/14/42/484381442.db2.gz WHLBSYIBSUWRHV-ZDUSSCGKSA-N -1 0 366.395 -0.086 20 30 FBEDRM C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC(O)(C(=O)[O-])CC2)cc1 ZINC000262484053 604752502 /nfs/dbraw/zinc/75/25/02/604752502.db2.gz KZBFLKHOQQGNFV-UHFFFAOYSA-N -1 0 366.395 -0.350 20 30 FBEDRM C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC(O)(C(=O)[O-])CC2)c1 ZINC000262502834 604752737 /nfs/dbraw/zinc/75/27/37/604752737.db2.gz NUTVLHPQAPQXIS-UHFFFAOYSA-N -1 0 366.395 -0.350 20 30 FBEDRM C#CCNS(=O)(=O)c1ccc(C(=O)N2CCOC[C@@H]2C(=O)[O-])cc1 ZINC000262532736 484428493 /nfs/dbraw/zinc/42/84/93/484428493.db2.gz SWYGKDBAZYLDAD-CYBMUJFWSA-N -1 0 352.368 -0.476 20 30 FBEDRM C#CCNS(=O)(=O)c1ccc(C(=O)N2CCOC[C@H]2C(=O)[O-])cc1 ZINC000262532737 484428183 /nfs/dbraw/zinc/42/81/83/484428183.db2.gz SWYGKDBAZYLDAD-ZDUSSCGKSA-N -1 0 352.368 -0.476 20 30 FBEDRM C#CCNS(=O)(=O)c1cccc(C(=O)N2CCOC[C@@H]2C(=O)[O-])c1 ZINC000262537692 484433390 /nfs/dbraw/zinc/43/33/90/484433390.db2.gz UNJYVARHJFUYLX-CYBMUJFWSA-N -1 0 352.368 -0.476 20 30 FBEDRM C#CCNS(=O)(=O)c1cccc(C(=O)N2CCOC[C@H]2C(=O)[O-])c1 ZINC000262537696 484433200 /nfs/dbraw/zinc/43/32/00/484433200.db2.gz UNJYVARHJFUYLX-ZDUSSCGKSA-N -1 0 352.368 -0.476 20 30 FBEDRM C=CCOC[C@@H](NC(=O)CCn1[nH]c(=O)c2ccccc2c1=O)C(=O)[O-] ZINC000262907817 484951026 /nfs/dbraw/zinc/95/10/26/484951026.db2.gz FDAYJOSOHFYXBH-CYBMUJFWSA-N -1 0 361.354 -0.148 20 30 FBEDRM C=CCOC[C@H](NC(=O)CCn1[nH]c(=O)c2ccccc2c1=O)C(=O)[O-] ZINC000262907819 484951004 /nfs/dbraw/zinc/95/10/04/484951004.db2.gz FDAYJOSOHFYXBH-ZDUSSCGKSA-N -1 0 361.354 -0.148 20 30 FBEDRM C=CCOC[C@@H](NC(=O)C1=CC=CN2CCS(=O)(=O)N=C12)C(=O)[O-] ZINC000262946373 659908959 /nfs/dbraw/zinc/90/89/59/659908959.db2.gz IBSHEUDHRHVSOG-LLVKDONJSA-N -1 0 355.372 -0.744 20 30 FBEDRM C=CCOC[C@H](NC(=O)C1=CC=CN2CCS(=O)(=O)N=C12)C(=O)[O-] ZINC000262946375 659909039 /nfs/dbraw/zinc/90/90/39/659909039.db2.gz IBSHEUDHRHVSOG-NSHDSACASA-N -1 0 355.372 -0.744 20 30 FBEDRM C#CCNS(=O)(=O)c1ccc(C(=O)N2CCO[C@@H](C(=O)[O-])C2)cc1 ZINC000262964698 599943984 /nfs/dbraw/zinc/94/39/84/599943984.db2.gz KTNPPIZINASRPC-CYBMUJFWSA-N -1 0 352.368 -0.476 20 30 FBEDRM C#CCNS(=O)(=O)c1ccc(C(=O)N2CCO[C@H](C(=O)[O-])C2)cc1 ZINC000262964705 599943746 /nfs/dbraw/zinc/94/37/46/599943746.db2.gz KTNPPIZINASRPC-ZDUSSCGKSA-N -1 0 352.368 -0.476 20 30 FBEDRM C=CCOC[C@@H](NC(=O)CNC(=O)c1ccc2c(c1)OCO2)C(=O)[O-] ZINC000262995435 484951845 /nfs/dbraw/zinc/95/18/45/484951845.db2.gz LWDDJXFMKSYLES-LLVKDONJSA-N -1 0 350.327 -0.083 20 30 FBEDRM C=CCOC[C@H](NC(=O)CNC(=O)c1ccc2c(c1)OCO2)C(=O)[O-] ZINC000262995436 484951943 /nfs/dbraw/zinc/95/19/43/484951943.db2.gz LWDDJXFMKSYLES-NSHDSACASA-N -1 0 350.327 -0.083 20 30 FBEDRM C#CCNS(=O)(=O)c1ccc(C(=O)N[C@]2(CC(=O)[O-])CCOC2)cc1 ZINC000262995998 659909842 /nfs/dbraw/zinc/90/98/42/659909842.db2.gz OKZUTHZLQDIZDB-INIZCTEOSA-N -1 0 366.395 -0.038 20 30 FBEDRM C#CCNS(=O)(=O)c1ccc(C(=O)N[C@@]2(CC(=O)[O-])CCOC2)cc1 ZINC000262996000 659909939 /nfs/dbraw/zinc/90/99/39/659909939.db2.gz OKZUTHZLQDIZDB-MRXNPFEDSA-N -1 0 366.395 -0.038 20 30 FBEDRM C#CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](COCC=C)C(=O)[O-])cc1 ZINC000263008281 659909954 /nfs/dbraw/zinc/90/99/54/659909954.db2.gz MWMOHMYPUXSPSZ-AWEZNQCLSA-N -1 0 366.395 -0.016 20 30 FBEDRM C#CCNS(=O)(=O)c1ccc(C(=O)N[C@H](COCC=C)C(=O)[O-])cc1 ZINC000263008282 659909916 /nfs/dbraw/zinc/90/99/16/659909916.db2.gz MWMOHMYPUXSPSZ-CQSZACIVSA-N -1 0 366.395 -0.016 20 30 FBEDRM C#CCNS(=O)(=O)c1cccc(C(=O)N2CCO[C@@H](C(=O)[O-])C2)c1 ZINC000263068003 599944795 /nfs/dbraw/zinc/94/47/95/599944795.db2.gz ZGHNZJYGPXKVJQ-CYBMUJFWSA-N -1 0 352.368 -0.476 20 30 FBEDRM C#CCNS(=O)(=O)c1cccc(C(=O)N2CCO[C@H](C(=O)[O-])C2)c1 ZINC000263068006 599944589 /nfs/dbraw/zinc/94/45/89/599944589.db2.gz ZGHNZJYGPXKVJQ-ZDUSSCGKSA-N -1 0 352.368 -0.476 20 30 FBEDRM CC(=O)NCCN([C@@H](C)C(=O)[O-])S(=O)(=O)c1cnc(C)c(C#N)c1 ZINC000263108523 243345726 /nfs/dbraw/zinc/34/57/26/243345726.db2.gz PMHKVQBGFLALHP-JTQLQIEISA-N -1 0 354.388 -0.138 20 30 FBEDRM CC(=O)NCCN([C@H](C)C(=O)[O-])S(=O)(=O)c1cnc(C)c(C#N)c1 ZINC000263108535 243345686 /nfs/dbraw/zinc/34/56/86/243345686.db2.gz PMHKVQBGFLALHP-SNVBAGLBSA-N -1 0 354.388 -0.138 20 30 FBEDRM C#CCNS(=O)(=O)c1cccc(C(=O)N[C@]2(CC(=O)[O-])CCOC2)c1 ZINC000263122403 659920805 /nfs/dbraw/zinc/92/08/05/659920805.db2.gz XDYCDZORWRZCQW-INIZCTEOSA-N -1 0 366.395 -0.038 20 30 FBEDRM C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@]2(CC(=O)[O-])CCOC2)c1 ZINC000263122406 659920730 /nfs/dbraw/zinc/92/07/30/659920730.db2.gz XDYCDZORWRZCQW-MRXNPFEDSA-N -1 0 366.395 -0.038 20 30 FBEDRM C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](COCC=C)C(=O)[O-])c1 ZINC000263160530 659921564 /nfs/dbraw/zinc/92/15/64/659921564.db2.gz XZXSBDCVFASCLK-AWEZNQCLSA-N -1 0 366.395 -0.016 20 30 FBEDRM C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H](COCC=C)C(=O)[O-])c1 ZINC000263160531 659921481 /nfs/dbraw/zinc/92/14/81/659921481.db2.gz XZXSBDCVFASCLK-CQSZACIVSA-N -1 0 366.395 -0.016 20 30 FBEDRM C#CCNS(=O)(=O)c1cccc(C(=O)N2CCOC[C@H]2CC(=O)[O-])c1 ZINC000263251186 484954589 /nfs/dbraw/zinc/95/45/89/484954589.db2.gz DUVQKZBGHIRKOZ-CYBMUJFWSA-N -1 0 366.395 -0.086 20 30 FBEDRM C#CCNS(=O)(=O)c1cccc(C(=O)N2CCOC[C@@H]2CC(=O)[O-])c1 ZINC000263251188 484955064 /nfs/dbraw/zinc/95/50/64/484955064.db2.gz DUVQKZBGHIRKOZ-ZDUSSCGKSA-N -1 0 366.395 -0.086 20 30 FBEDRM C#CCNS(=O)(=O)c1ccc(C(=O)N2CCOC[C@H]2CC(=O)[O-])cc1 ZINC000263283402 484817624 /nfs/dbraw/zinc/81/76/24/484817624.db2.gz KFEFFCYUAFPBEE-CYBMUJFWSA-N -1 0 366.395 -0.086 20 30 FBEDRM C#CCNS(=O)(=O)c1ccc(C(=O)N2CCOC[C@@H]2CC(=O)[O-])cc1 ZINC000263283406 484816891 /nfs/dbraw/zinc/81/68/91/484816891.db2.gz KFEFFCYUAFPBEE-ZDUSSCGKSA-N -1 0 366.395 -0.086 20 30 FBEDRM COCCN(CCC#N)S(=O)(=O)N(CCNC(C)=O)[C@H](C)C(=O)[O-] ZINC000263516056 484958498 /nfs/dbraw/zinc/95/84/98/484958498.db2.gz ZXEUNKOGPQVYOR-LLVKDONJSA-N -1 0 364.424 -0.996 20 30 FBEDRM COCCN(CCC#N)S(=O)(=O)N(CCNC(C)=O)[C@@H](C)C(=O)[O-] ZINC000263516058 484958741 /nfs/dbraw/zinc/95/87/41/484958741.db2.gz ZXEUNKOGPQVYOR-NSHDSACASA-N -1 0 364.424 -0.996 20 30 FBEDRM COCCNC(=O)Cn1cc([N-]S(=O)(=O)c2ccc(C#N)nc2)cn1 ZINC000266105116 484453634 /nfs/dbraw/zinc/45/36/34/484453634.db2.gz 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C=CCS(=O)(=O)CCNC(=O)Cc1c(C)nc2cc(=O)[n-]n2c1C ZINC000272874253 484976300 /nfs/dbraw/zinc/97/63/00/484976300.db2.gz PKLHCSIRYOIVBW-UHFFFAOYSA-N -1 0 352.416 -0.101 20 30 FBEDRM C=CCS(=O)(=O)CCNS(=O)(=O)c1c[nH]c2nc(=O)[n-]c(=O)c-2c1 ZINC000272878561 484975816 /nfs/dbraw/zinc/97/58/16/484975816.db2.gz UWYXZIVZXIWDSA-UHFFFAOYSA-N -1 0 374.400 -0.685 20 30 FBEDRM C#CCNS(=O)(=O)c1ccc(C(=O)N(C)C[C@@H](C)c2nnn[n-]2)cc1 ZINC000273411519 484976661 /nfs/dbraw/zinc/97/66/61/484976661.db2.gz DCPDSRBWJQEPQK-LLVKDONJSA-N -1 0 362.415 -0.013 20 30 FBEDRM C#CCNS(=O)(=O)c1ccc(C(=O)N(C)C[C@H](C)c2nnn[n-]2)cc1 ZINC000273411525 484976455 /nfs/dbraw/zinc/97/64/55/484976455.db2.gz DCPDSRBWJQEPQK-NSHDSACASA-N -1 0 362.415 -0.013 20 30 FBEDRM C#CCNS(=O)(=O)c1cccc(C(=O)N(C)C[C@@H](C)c2nnn[n-]2)c1 ZINC000273595308 484976251 /nfs/dbraw/zinc/97/62/51/484976251.db2.gz VXNBJWKORSHRPX-LLVKDONJSA-N -1 0 362.415 -0.013 20 30 FBEDRM C#CCNS(=O)(=O)c1cccc(C(=O)N(C)C[C@H](C)c2nnn[n-]2)c1 ZINC000273595310 484976048 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C[C@H](CN(C)C(=O)C(=O)N1CCN(c2cccc(C#N)n2)CC1)C(=O)[O-] ZINC000422864888 484743471 /nfs/dbraw/zinc/74/34/71/484743471.db2.gz WSFUPLSOUTUDER-GFCCVEGCSA-N -1 0 359.386 -0.219 20 30 FBEDRM C[C@@H](CN(C)C(=O)C(=O)N1CCN(c2cccc(C#N)n2)CC1)C(=O)[O-] ZINC000422864889 484743296 /nfs/dbraw/zinc/74/32/96/484743296.db2.gz WSFUPLSOUTUDER-LBPRGKRZSA-N -1 0 359.386 -0.219 20 30 FBEDRM C=CCN1CC[C@H](N(C)C(=O)C(=O)N2C[C@H](C)C[C@H](C(=O)[O-])C2)C1=O ZINC000422888773 485047678 /nfs/dbraw/zinc/04/76/78/485047678.db2.gz NVQMMINEMXLZAZ-AGIUHOORSA-N -1 0 351.403 -0.199 20 30 FBEDRM C=CCN1CC[C@H](N(C)C(=O)C(=O)N2C[C@@H](C)C[C@H](C(=O)[O-])C2)C1=O ZINC000422888774 485047561 /nfs/dbraw/zinc/04/75/61/485047561.db2.gz NVQMMINEMXLZAZ-AVGNSLFASA-N -1 0 351.403 -0.199 20 30 FBEDRM C=CCN1CC[C@H](N(C)C(=O)C(=O)N2C[C@H](C)C[C@@H](C(=O)[O-])C2)C1=O ZINC000422888775 485047097 /nfs/dbraw/zinc/04/70/97/485047097.db2.gz NVQMMINEMXLZAZ-UPJWGTAASA-N -1 0 351.403 -0.199 20 30 FBEDRM C=CCN1CC[C@H](N(C)C(=O)C(=O)N2C[C@H](C(=O)[O-])C[C@H](C)C2)C1=O ZINC000422888776 485047046 /nfs/dbraw/zinc/04/70/46/485047046.db2.gz NVQMMINEMXLZAZ-XQQFMLRXSA-N -1 0 351.403 -0.199 20 30 FBEDRM C=CCN1CC[C@@H](N(C)C(=O)C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)[O-])C2)C1=O ZINC000422891897 485047219 /nfs/dbraw/zinc/04/72/19/485047219.db2.gz WRPVNQKLEXDNNK-VEVIJQCQSA-N -1 0 363.414 -0.055 20 30 FBEDRM C=CCN1CC[C@H](N(C)C(=O)C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)[O-])C2)C1=O ZINC000422891898 485047204 /nfs/dbraw/zinc/04/72/04/485047204.db2.gz WRPVNQKLEXDNNK-ZJNRKIDTSA-N -1 0 363.414 -0.055 20 30 FBEDRM C[C@H](CN(C)C(=O)C(=O)N1CCN(c2nccnc2C#N)C[C@@H]1C)C(=O)[O-] ZINC000422896952 484742922 /nfs/dbraw/zinc/74/29/22/484742922.db2.gz BATYEKBNDFPGRB-NEPJUHHUSA-N -1 0 374.401 -0.436 20 30 FBEDRM C[C@@H](CN(C)C(=O)C(=O)N1CCN(c2nccnc2C#N)C[C@H]1C)C(=O)[O-] ZINC000422896961 484743285 /nfs/dbraw/zinc/74/32/85/484743285.db2.gz BATYEKBNDFPGRB-NWDGAFQWSA-N -1 0 374.401 -0.436 20 30 FBEDRM C[C@@H](CN(C)C(=O)C(=O)N1CCN(c2nccnc2C#N)C[C@@H]1C)C(=O)[O-] ZINC000422896963 484743623 /nfs/dbraw/zinc/74/36/23/484743623.db2.gz BATYEKBNDFPGRB-RYUDHWBXSA-N -1 0 374.401 -0.436 20 30 FBEDRM C[C@H](CN(C)C(=O)C(=O)N1CCN(c2nccnc2C#N)C[C@H]1C)C(=O)[O-] ZINC000422896965 484742549 /nfs/dbraw/zinc/74/25/49/484742549.db2.gz BATYEKBNDFPGRB-VXGBXAGGSA-N -1 0 374.401 -0.436 20 30 FBEDRM N#Cc1ccc(O[C@@H]2CCN(C(=O)C(=O)N3CC[C@@H](C(=O)[O-])C3)C2)nc1 ZINC000422925736 484743749 /nfs/dbraw/zinc/74/37/49/484743749.db2.gz BOLURLOCOQHJTC-CHWSQXEVSA-N -1 0 358.354 -0.134 20 30 FBEDRM N#Cc1ccc(O[C@H]2CCN(C(=O)C(=O)N3CC[C@@H](C(=O)[O-])C3)C2)nc1 ZINC000422925741 484742698 /nfs/dbraw/zinc/74/26/98/484742698.db2.gz BOLURLOCOQHJTC-OLZOCXBDSA-N -1 0 358.354 -0.134 20 30 FBEDRM N#Cc1ccc(O[C@@H]2CCN(C(=O)C(=O)N3CC[C@H](C(=O)[O-])C3)C2)nc1 ZINC000422925743 484743132 /nfs/dbraw/zinc/74/31/32/484743132.db2.gz BOLURLOCOQHJTC-QWHCGFSZSA-N -1 0 358.354 -0.134 20 30 FBEDRM N#Cc1ccc(O[C@H]2CCN(C(=O)C(=O)N3CC[C@H](C(=O)[O-])C3)C2)nc1 ZINC000422925745 484743268 /nfs/dbraw/zinc/74/32/68/484743268.db2.gz BOLURLOCOQHJTC-STQMWFEESA-N -1 0 358.354 -0.134 20 30 FBEDRM Cc1nsc(N2CCN(C(=O)C(=O)N(C)CCC(=O)[O-])CC2)c1C#N ZINC000422943694 484743502 /nfs/dbraw/zinc/74/35/02/484743502.db2.gz RCGFOSKBYUYZFS-UHFFFAOYSA-N -1 0 365.415 -0.095 20 30 FBEDRM COc1cc(C#N)ccc1OCC(=O)N1CCS(=O)(=O)[C@@H](C(=O)[O-])C1 ZINC000424252278 484754443 /nfs/dbraw/zinc/75/44/43/484754443.db2.gz WHUNGAILHGIXSQ-CYBMUJFWSA-N -1 0 368.367 -0.344 20 30 FBEDRM COc1cc(C#N)ccc1OCC(=O)N1CCS(=O)(=O)[C@H](C(=O)[O-])C1 ZINC000424252279 484754007 /nfs/dbraw/zinc/75/40/07/484754007.db2.gz WHUNGAILHGIXSQ-ZDUSSCGKSA-N -1 0 368.367 -0.344 20 30 FBEDRM N#Cc1ccc(CS(=O)(=O)N2CCS(=O)(=O)[C@@H](C(=O)[O-])C2)cc1 ZINC000424364231 484756401 /nfs/dbraw/zinc/75/64/01/484756401.db2.gz DDLUJTVVQSVDIR-GFCCVEGCSA-N -1 0 358.397 -0.428 20 30 FBEDRM N#Cc1ccc(CS(=O)(=O)N2CCS(=O)(=O)[C@H](C(=O)[O-])C2)cc1 ZINC000424364232 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GVYMKAKIEISKJG-XLKFXECMSA-N -1 0 351.388 -0.460 20 30 FBEDRM C=C[C@@H]1C[C@]1(Nc1ncnc2c1nnn2C)C(=O)[N-]S(=O)(=O)C1CC1 ZINC001159650590 843885738 /nfs/dbraw/zinc/88/57/38/843885738.db2.gz OOSPLWIZHNWJSL-XLKFXECMSA-N -1 0 363.403 -0.277 20 30 FBEDRM C=C[C@@H]1C[C@]1(Nc1ccc(C(=O)NC)nn1)C(=O)[N-]S(=O)(=O)C1CC1 ZINC001159651952 843885507 /nfs/dbraw/zinc/88/55/07/843885507.db2.gz MZKZESNHVZRSBR-RFAUZJTJSA-N -1 0 365.415 -0.199 20 30 FBEDRM CNS(=O)(=O)c1ccc(CNc2[n-]c(=O)n(C)c(=O)c2C#N)s1 ZINC001162055757 843929328 /nfs/dbraw/zinc/92/93/28/843929328.db2.gz PLJKVYYWIJGHAF-UHFFFAOYSA-N -1 0 355.401 -0.473 20 30 FBEDRM CCNS(=O)(=O)c1ccc(CNc2[n-]c(=O)n(C)c(=O)c2C#N)cc1 ZINC001162756225 843936797 /nfs/dbraw/zinc/93/67/97/843936797.db2.gz ZTRAVRANXZHQLG-UHFFFAOYSA-N -1 0 363.399 -0.144 20 30 FBEDRM Cn1cnc2c1ncnc2N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-] ZINC001163065089 843940463 /nfs/dbraw/zinc/94/04/63/843940463.db2.gz CDVXAOJJRDEIDS-MRVPVSSYSA-N -1 0 362.352 -0.116 20 30 FBEDRM Cn1cnc2c1ncnc2N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-] ZINC001163065090 843940269 /nfs/dbraw/zinc/94/02/69/843940269.db2.gz CDVXAOJJRDEIDS-QMMMGPOBSA-N -1 0 362.352 -0.116 20 30 FBEDRM NC(=O)c1ccc(N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])nc1 ZINC001163065205 843940577 /nfs/dbraw/zinc/94/05/77/843940577.db2.gz FYMUFKWBQVDGFZ-JTQLQIEISA-N -1 0 350.337 -0.299 20 30 FBEDRM NC(=O)c1ccc(N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])nc1 ZINC001163065206 843940384 /nfs/dbraw/zinc/94/03/84/843940384.db2.gz FYMUFKWBQVDGFZ-SNVBAGLBSA-N -1 0 350.337 -0.299 20 30 FBEDRM Cn1cnc2ncnc(N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])c21 ZINC001163065441 843940480 /nfs/dbraw/zinc/94/04/80/843940480.db2.gz HFJSXKUDFZKQKI-MRVPVSSYSA-N -1 0 362.352 -0.116 20 30 FBEDRM Cn1cnc2ncnc(N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])c21 ZINC001163065442 843940284 /nfs/dbraw/zinc/94/02/84/843940284.db2.gz HFJSXKUDFZKQKI-QMMMGPOBSA-N -1 0 362.352 -0.116 20 30 FBEDRM COC(=O)c1cnc(N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])cn1 ZINC001163065599 843940472 /nfs/dbraw/zinc/94/04/72/843940472.db2.gz JWKCXMBKFCEMHE-JTQLQIEISA-N -1 0 366.336 -0.216 20 30 FBEDRM COC(=O)c1cnc(N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])cn1 ZINC001163065601 843940459 /nfs/dbraw/zinc/94/04/59/843940459.db2.gz JWKCXMBKFCEMHE-SNVBAGLBSA-N -1 0 366.336 -0.216 20 30 FBEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])c1cc([N+](=O)[O-])cc[n+]1[O-] ZINC001163065603 843940525 /nfs/dbraw/zinc/94/05/25/843940525.db2.gz JXILPCNRVQEHJT-JTQLQIEISA-N -1 0 368.308 -0.251 20 30 FBEDRM [NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])c1cc([N+](=O)[O-])cc[n+]1[O-] ZINC001163065605 843940423 /nfs/dbraw/zinc/94/04/23/843940423.db2.gz JXILPCNRVQEHJT-SNVBAGLBSA-N -1 0 368.308 -0.251 20 30 FBEDRM NC(=O)c1cccnc1N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-] ZINC001163065855 843940444 /nfs/dbraw/zinc/94/04/44/843940444.db2.gz LQCPRQHOCDWQOX-SECBINFHSA-N -1 0 350.337 -0.299 20 30 FBEDRM NC(=O)c1cccnc1N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-] ZINC001163065856 843940344 /nfs/dbraw/zinc/94/03/44/843940344.db2.gz LQCPRQHOCDWQOX-VIFPVBQESA-N -1 0 350.337 -0.299 20 30 FBEDRM COC(=O)c1cnc(N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])nc1 ZINC001163065887 843940440 /nfs/dbraw/zinc/94/04/40/843940440.db2.gz MUWBFTIVCKIMEW-SECBINFHSA-N -1 0 366.336 -0.216 20 30 FBEDRM COC(=O)c1cnc(N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])nc1 ZINC001163065888 843940277 /nfs/dbraw/zinc/94/02/77/843940277.db2.gz MUWBFTIVCKIMEW-VIFPVBQESA-N -1 0 366.336 -0.216 20 30 FBEDRM NC(=O)c1ccc(N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])nn1 ZINC001163066109 843940536 /nfs/dbraw/zinc/94/05/36/843940536.db2.gz QDPCLTWBVDFONP-SECBINFHSA-N -1 0 351.325 -0.904 20 30 FBEDRM NC(=O)c1ccc(N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])nn1 ZINC001163066113 843940367 /nfs/dbraw/zinc/94/03/67/843940367.db2.gz QDPCLTWBVDFONP-VIFPVBQESA-N -1 0 351.325 -0.904 20 30 FBEDRM NC(=O)c1ccnc(N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])n1 ZINC001163066208 843940588 /nfs/dbraw/zinc/94/05/88/843940588.db2.gz QZHIXQVFQHTKJR-MRVPVSSYSA-N -1 0 351.325 -0.904 20 30 FBEDRM NC(=O)c1ccnc(N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])n1 ZINC001163066210 843940402 /nfs/dbraw/zinc/94/04/02/843940402.db2.gz QZHIXQVFQHTKJR-QMMMGPOBSA-N -1 0 351.325 -0.904 20 30 FBEDRM COc1nc(N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])ncc1C#N ZINC001163066263 843940468 /nfs/dbraw/zinc/94/04/68/843940468.db2.gz RJUZMWOYJIVZJX-SECBINFHSA-N -1 0 363.336 -0.123 20 30 FBEDRM COc1nc(N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])ncc1C#N ZINC001163066267 843940363 /nfs/dbraw/zinc/94/03/63/843940363.db2.gz RJUZMWOYJIVZJX-VIFPVBQESA-N -1 0 363.336 -0.123 20 30 FBEDRM COC(=O)c1ccc(N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])nn1 ZINC001163066479 843940516 /nfs/dbraw/zinc/94/05/16/843940516.db2.gz STJZDDWDZUCCSW-JTQLQIEISA-N -1 0 366.336 -0.216 20 30 FBEDRM COC(=O)c1ccc(N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])nn1 ZINC001163066480 843940493 /nfs/dbraw/zinc/94/04/93/843940493.db2.gz STJZDDWDZUCCSW-SNVBAGLBSA-N -1 0 366.336 -0.216 20 30 FBEDRM COC(=O)c1nccnc1N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-] ZINC001163066563 843940499 /nfs/dbraw/zinc/94/04/99/843940499.db2.gz UUQIPSRAVBNYHU-MRVPVSSYSA-N -1 0 366.336 -0.216 20 30 FBEDRM COC(=O)c1nccnc1N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-] ZINC001163066564 843940556 /nfs/dbraw/zinc/94/05/56/843940556.db2.gz UUQIPSRAVBNYHU-QMMMGPOBSA-N -1 0 366.336 -0.216 20 30 FBEDRM NC(=O)c1cncc(N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])n1 ZINC001163066753 843940272 /nfs/dbraw/zinc/94/02/72/843940272.db2.gz WRYJRMUTDSUIMK-SECBINFHSA-N -1 0 351.325 -0.904 20 30 FBEDRM NC(=O)c1cncc(N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])n1 ZINC001163066754 843940487 /nfs/dbraw/zinc/94/04/87/843940487.db2.gz WRYJRMUTDSUIMK-VIFPVBQESA-N -1 0 351.325 -0.904 20 30 FBEDRM CNC(=O)c1cccnc1N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-] ZINC001163068027 843940375 /nfs/dbraw/zinc/94/03/75/843940375.db2.gz HELKJBINPFWHRZ-JTQLQIEISA-N -1 0 364.364 -0.038 20 30 FBEDRM CNC(=O)c1cccnc1N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-] ZINC001163068028 843940595 /nfs/dbraw/zinc/94/05/95/843940595.db2.gz HELKJBINPFWHRZ-SNVBAGLBSA-N -1 0 364.364 -0.038 20 30 FBEDRM COC(=O)c1cc(N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])ncn1 ZINC001163068087 843940542 /nfs/dbraw/zinc/94/05/42/843940542.db2.gz INMFEZVEUNNSEY-JTQLQIEISA-N -1 0 366.336 -0.216 20 30 FBEDRM COC(=O)c1cc(N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])ncn1 ZINC001163068088 843940298 /nfs/dbraw/zinc/94/02/98/843940298.db2.gz INMFEZVEUNNSEY-SNVBAGLBSA-N -1 0 366.336 -0.216 20 30 FBEDRM Cn1cnc2cnc(N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])nc21 ZINC001163068127 843940564 /nfs/dbraw/zinc/94/05/64/843940564.db2.gz JKIHDANMMKDQOB-SECBINFHSA-N -1 0 362.352 -0.116 20 30 FBEDRM Cn1cnc2cnc(N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])nc21 ZINC001163068128 843940426 /nfs/dbraw/zinc/94/04/26/843940426.db2.gz JKIHDANMMKDQOB-VIFPVBQESA-N -1 0 362.352 -0.116 20 30 FBEDRM NC(=O)c1cc(F)cnc1N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-] ZINC001163068287 843940437 /nfs/dbraw/zinc/94/04/37/843940437.db2.gz KXFZQZZWMWKUMD-SECBINFHSA-N -1 0 368.327 -0.160 20 30 FBEDRM NC(=O)c1cc(F)cnc1N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-] ZINC001163068288 843940570 /nfs/dbraw/zinc/94/05/70/843940570.db2.gz KXFZQZZWMWKUMD-VIFPVBQESA-N -1 0 368.327 -0.160 20 30 FBEDRM COC(=O)c1cncnc1N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-] ZINC001163068426 843940540 /nfs/dbraw/zinc/94/05/40/843940540.db2.gz NNSGIRQRVWECDA-SECBINFHSA-N -1 0 366.336 -0.216 20 30 FBEDRM COC(=O)c1cncnc1N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-] ZINC001163068428 843940379 /nfs/dbraw/zinc/94/03/79/843940379.db2.gz NNSGIRQRVWECDA-VIFPVBQESA-N -1 0 366.336 -0.216 20 30 FBEDRM CNC(=O)c1ccnc(N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])c1 ZINC001163068987 843940580 /nfs/dbraw/zinc/94/05/80/843940580.db2.gz UXVMVKMNHCZQJK-LLVKDONJSA-N -1 0 364.364 -0.038 20 30 FBEDRM CNC(=O)c1ccnc(N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])c1 ZINC001163068988 843940419 /nfs/dbraw/zinc/94/04/19/843940419.db2.gz UXVMVKMNHCZQJK-NSHDSACASA-N -1 0 364.364 -0.038 20 30 FBEDRM Cc1nc(N(C)C)nc(N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])n1 ZINC001163069347 843940387 /nfs/dbraw/zinc/94/03/87/843940387.db2.gz YXVCWCHBQIOKOQ-SECBINFHSA-N -1 0 366.384 -0.234 20 30 FBEDRM Cc1nc(N(C)C)nc(N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])n1 ZINC001163069348 843940602 /nfs/dbraw/zinc/94/06/02/843940602.db2.gz YXVCWCHBQIOKOQ-VIFPVBQESA-N -1 0 366.384 -0.234 20 30 FBEDRM N#Cc1ncc(N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])nc1C#N ZINC001163071513 843941469 /nfs/dbraw/zinc/94/14/69/843941469.db2.gz FSLBCXAVRDAUMQ-LLVKDONJSA-N -1 0 358.320 -0.260 20 30 FBEDRM N#Cc1ncc(N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])nc1C#N ZINC001163071517 843941618 /nfs/dbraw/zinc/94/16/18/843941618.db2.gz FSLBCXAVRDAUMQ-NSHDSACASA-N -1 0 358.320 -0.260 20 30 FBEDRM CNC(=O)c1ccc(N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])nn1 ZINC001163071884 843941215 /nfs/dbraw/zinc/94/12/15/843941215.db2.gz KGSIKIHKWFZKTB-JTQLQIEISA-N -1 0 365.352 -0.643 20 30 FBEDRM CNC(=O)c1ccc(N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])nn1 ZINC001163071885 843941171 /nfs/dbraw/zinc/94/11/71/843941171.db2.gz 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XYVKFIKROXJVPA-CYBMUJFWSA-N -1 0 359.344 -0.024 20 30 FBEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)C#Cc1ccccn1 ZINC001177807710 840324867 /nfs/dbraw/zinc/32/48/67/840324867.db2.gz XYVKFIKROXJVPA-ZDUSSCGKSA-N -1 0 359.344 -0.024 20 30 FBEDRM Cn1cnc(CC(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])c1 ZINC001177856587 840325842 /nfs/dbraw/zinc/32/58/42/840325842.db2.gz RZQZMFMSHIXXLO-LLVKDONJSA-N -1 0 352.353 -0.495 20 30 FBEDRM Cn1cnc(CC(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])c1 ZINC001177856588 840325456 /nfs/dbraw/zinc/32/54/56/840325456.db2.gz RZQZMFMSHIXXLO-NSHDSACASA-N -1 0 352.353 -0.495 20 30 FBEDRM [NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])C(=O)CCc1ncc[nH]1 ZINC001178000655 840326534 /nfs/dbraw/zinc/32/65/34/840326534.db2.gz YUXQRFIEJTZFML-LLVKDONJSA-N -1 0 352.353 -0.115 20 30 FBEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)CCc1ncc[nH]1 ZINC001178000656 840326520 /nfs/dbraw/zinc/32/65/20/840326520.db2.gz YUXQRFIEJTZFML-NSHDSACASA-N -1 0 352.353 -0.115 20 30 FBEDRM COC(=O)[C@H](CS)NC(=O)c1cc2n(n1)CCCN(CC(=O)[O-])C2=O ZINC001178371908 840332539 /nfs/dbraw/zinc/33/25/39/840332539.db2.gz WORZAHZMMRYEQK-VIFPVBQESA-N -1 0 370.387 -0.985 20 30 FBEDRM CN1C[C@H](C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])CC1=O ZINC001178526855 840336784 /nfs/dbraw/zinc/33/67/84/840336784.db2.gz FOTJQCVGCQARIE-PSASIEDQSA-N -1 0 355.353 -0.993 20 30 FBEDRM CN1C[C@H](C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])CC1=O ZINC001178526856 840336581 /nfs/dbraw/zinc/33/65/81/840336581.db2.gz FOTJQCVGCQARIE-SCZZXKLOSA-N -1 0 355.353 -0.993 20 30 FBEDRM CN1C[C@@H](C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])CC1=O ZINC001178526857 840337001 /nfs/dbraw/zinc/33/70/01/840337001.db2.gz FOTJQCVGCQARIE-WCBMZHEXSA-N -1 0 355.353 -0.993 20 30 FBEDRM CN1C[C@@H](C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])CC1=O ZINC001178526858 840336826 /nfs/dbraw/zinc/33/68/26/840336826.db2.gz FOTJQCVGCQARIE-WPRPVWTQSA-N -1 0 355.353 -0.993 20 30 FBEDRM C[C@H]1CS(=O)(=O)CCCN1C(=O)CCn1cc(C#N)c(=O)[n-]c1=O ZINC001178575405 840338106 /nfs/dbraw/zinc/33/81/06/840338106.db2.gz HDXPQWKJNDXULW-JTQLQIEISA-N -1 0 354.388 -0.754 20 30 FBEDRM C[C@@H]1CS(=O)(=O)CCCN1C(=O)CCn1cc(C#N)c(=O)[n-]c1=O ZINC001178575406 840337737 /nfs/dbraw/zinc/33/77/37/840337737.db2.gz HDXPQWKJNDXULW-SNVBAGLBSA-N -1 0 354.388 -0.754 20 30 FBEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)CCN1CCOC1=O ZINC001178787823 840344536 /nfs/dbraw/zinc/34/45/36/840344536.db2.gz OVJRNXJDCYRVRV-JTQLQIEISA-N -1 0 371.352 -0.629 20 30 FBEDRM [NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])C(=O)CCN1CCOC1=O ZINC001178787824 840345291 /nfs/dbraw/zinc/34/52/91/840345291.db2.gz OVJRNXJDCYRVRV-SNVBAGLBSA-N -1 0 371.352 -0.629 20 30 FBEDRM C=C[C@@](C)(O)C(=O)Nc1cccc(S(=O)(=O)[N-]c2nnn(C)n2)c1 ZINC001179128091 840352603 /nfs/dbraw/zinc/35/26/03/840352603.db2.gz FOXSVVJVSYRZHQ-CYBMUJFWSA-N -1 0 352.376 -0.114 20 30 FBEDRM C=C[C@](C)(O)C(=O)Nc1cccc(S(=O)(=O)[N-]c2nnn(C)n2)c1 ZINC001179128092 840353090 /nfs/dbraw/zinc/35/30/90/840353090.db2.gz 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C[C@@](O)(C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])C(F)(F)F ZINC001180491354 840380342 /nfs/dbraw/zinc/38/03/42/840380342.db2.gz UBXQQECOZSDISB-HTRCEHHLSA-N -1 0 370.286 -0.158 20 30 FBEDRM C[C@@](O)(C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])C(F)(F)F ZINC001180491355 840380043 /nfs/dbraw/zinc/38/00/43/840380043.db2.gz UBXQQECOZSDISB-POYBYMJQSA-N -1 0 370.286 -0.158 20 30 FBEDRM CN1CC[C@H](C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])CC1=O ZINC001180639338 840387981 /nfs/dbraw/zinc/38/79/81/840387981.db2.gz QRTUIDURYKXOJR-GXSJLCMTSA-N -1 0 369.380 -0.603 20 30 FBEDRM CN1CC[C@@H](C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])CC1=O ZINC001180639339 840388236 /nfs/dbraw/zinc/38/82/36/840388236.db2.gz QRTUIDURYKXOJR-KOLCDFICSA-N -1 0 369.380 -0.603 20 30 FBEDRM CN1CC[C@@H](C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])CC1=O ZINC001180639340 840387849 /nfs/dbraw/zinc/38/78/49/840387849.db2.gz QRTUIDURYKXOJR-MWLCHTKSSA-N -1 0 369.380 -0.603 20 30 FBEDRM CN1CC[C@H](C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])CC1=O ZINC001180639341 840388085 /nfs/dbraw/zinc/38/80/85/840388085.db2.gz QRTUIDURYKXOJR-ONGXEEELSA-N -1 0 369.380 -0.603 20 30 FBEDRM [NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])C(=O)CCNC(=O)C1CC1 ZINC001180853513 840394167 /nfs/dbraw/zinc/39/41/67/840394167.db2.gz RFZGKJDVMOUAAI-LLVKDONJSA-N -1 0 369.380 -0.555 20 30 FBEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)CCNC(=O)C1CC1 ZINC001180853514 840393589 /nfs/dbraw/zinc/39/35/89/840393589.db2.gz RFZGKJDVMOUAAI-NSHDSACASA-N -1 0 369.380 -0.555 20 30 FBEDRM N#Cc1cn(CC(=O)N[C@H](CO)c2cc(F)ccc2F)c(=O)[n-]c1=O ZINC001180947095 840395696 /nfs/dbraw/zinc/39/56/96/840395696.db2.gz YFSLUJLESBTRAX-GFCCVEGCSA-N -1 0 350.281 -0.051 20 30 FBEDRM N#Cc1cn(CC(=O)N[C@@H](CO)c2cc(F)ccc2F)c(=O)[n-]c1=O ZINC001180947097 840394921 /nfs/dbraw/zinc/39/49/21/840394921.db2.gz YFSLUJLESBTRAX-LBPRGKRZSA-N -1 0 350.281 -0.051 20 30 FBEDRM CCC[C@@H](NC(C)=O)C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-] ZINC001180980440 840395732 /nfs/dbraw/zinc/39/57/32/840395732.db2.gz MWRVIXRJBFZKNO-GHMZBOCLSA-N -1 0 371.396 -0.166 20 30 FBEDRM CCC[C@@H](NC(C)=O)C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-] ZINC001180980442 840395638 /nfs/dbraw/zinc/39/56/38/840395638.db2.gz MWRVIXRJBFZKNO-MNOVXSKESA-N -1 0 371.396 -0.166 20 30 FBEDRM C[C@@H](C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])N1CCCC1=O ZINC001181313881 840402048 /nfs/dbraw/zinc/40/20/48/840402048.db2.gz VXODFSMJJNTGEN-GXSJLCMTSA-N -1 0 369.380 -0.460 20 30 FBEDRM C[C@@H](C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])N1CCCC1=O ZINC001181313886 840402171 /nfs/dbraw/zinc/40/21/71/840402171.db2.gz VXODFSMJJNTGEN-ONGXEEELSA-N -1 0 369.380 -0.460 20 30 FBEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)C1CC2(C1)OCCO2 ZINC001181513954 840405611 /nfs/dbraw/zinc/40/56/11/840405611.db2.gz UKOJIBACIDSWET-JTQLQIEISA-N -1 0 370.364 -0.318 20 30 FBEDRM [NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])C(=O)C1CC2(C1)OCCO2 ZINC001181513956 840405378 /nfs/dbraw/zinc/40/53/78/840405378.db2.gz UKOJIBACIDSWET-SNVBAGLBSA-N -1 0 370.364 -0.318 20 30 FBEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)C1CC2(COC2)C1 ZINC001181621239 840408440 /nfs/dbraw/zinc/40/84/40/840408440.db2.gz YBHOIAYHGVPMLP-JTQLQIEISA-N -1 0 354.365 -0.044 20 30 FBEDRM [NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])C(=O)C1CC2(COC2)C1 ZINC001181621243 840408290 /nfs/dbraw/zinc/40/82/90/840408290.db2.gz YBHOIAYHGVPMLP-SNVBAGLBSA-N -1 0 354.365 -0.044 20 30 FBEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)c1ccc(=O)[nH]n1 ZINC001181715478 840409799 /nfs/dbraw/zinc/40/97/99/840409799.db2.gz XLLZJEFIIMTTCH-APPZFPTMSA-N -1 0 352.309 -0.554 20 30 FBEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)c1ccc(=O)[nH]n1 ZINC001181715482 840409469 /nfs/dbraw/zinc/40/94/69/840409469.db2.gz XLLZJEFIIMTTCH-CBAPKCEASA-N -1 0 352.309 -0.554 20 30 FBEDRM [NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])C(=O)c1ccc(=O)[nH]n1 ZINC001181715483 840409763 /nfs/dbraw/zinc/40/97/63/840409763.db2.gz XLLZJEFIIMTTCH-IONNQARKSA-N -1 0 352.309 -0.554 20 30 FBEDRM [NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])C(=O)c1ccc(=O)[nH]n1 ZINC001181715484 840409698 /nfs/dbraw/zinc/40/96/98/840409698.db2.gz XLLZJEFIIMTTCH-VXNVDRBHSA-N -1 0 352.309 -0.554 20 30 FBEDRM CC1(C)OC[C@H](C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])O1 ZINC001181748419 840410382 /nfs/dbraw/zinc/41/03/82/840410382.db2.gz LHRDFFXWSOPMIN-BDAKNGLRSA-N -1 0 358.353 -0.320 20 30 FBEDRM CC1(C)OC[C@@H](C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])O1 ZINC001181748421 840410961 /nfs/dbraw/zinc/41/09/61/840410961.db2.gz LHRDFFXWSOPMIN-DTWKUNHWSA-N -1 0 358.353 -0.320 20 30 FBEDRM CC1(C)OC[C@@H](C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])O1 ZINC001181748423 840410631 /nfs/dbraw/zinc/41/06/31/840410631.db2.gz LHRDFFXWSOPMIN-IUCAKERBSA-N -1 0 358.353 -0.320 20 30 FBEDRM CC1(C)OC[C@H](C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])O1 ZINC001181748424 840410788 /nfs/dbraw/zinc/41/07/88/840410788.db2.gz LHRDFFXWSOPMIN-RKDXNWHRSA-N -1 0 358.353 -0.320 20 30 FBEDRM [NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])C(=O)c1ccc(=O)[nH]n1 ZINC001181752185 840410409 /nfs/dbraw/zinc/41/04/09/840410409.db2.gz KIMSDJFVMJEWOM-SECBINFHSA-N -1 0 352.309 -0.205 20 30 FBEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)c1ccc(=O)[nH]n1 ZINC001181752186 840410954 /nfs/dbraw/zinc/41/09/54/840410954.db2.gz KIMSDJFVMJEWOM-VIFPVBQESA-N -1 0 352.309 -0.205 20 30 FBEDRM N#Cc1ccccc1CC(=O)n1c(N)c(N)c(OS(=O)(=O)[O-])nc1=N ZINC001181797999 840411885 /nfs/dbraw/zinc/41/18/85/840411885.db2.gz YFTOZMXSZKJCBQ-UHFFFAOYSA-N -1 0 364.343 -0.537 20 30 FBEDRM C[C@@H]1C(=O)OC[C@@H]1C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-] ZINC001182093951 840419113 /nfs/dbraw/zinc/41/91/13/840419113.db2.gz YAXANLFLZINKJP-CIUDSAMLSA-N -1 0 356.337 -0.662 20 30 FBEDRM C[C@@H]1C(=O)OC[C@H]1C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-] ZINC001182093954 840419621 /nfs/dbraw/zinc/41/96/21/840419621.db2.gz YAXANLFLZINKJP-DJLDLDEBSA-N -1 0 356.337 -0.662 20 30 FBEDRM C[C@@H]1C(=O)OC[C@@H]1C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-] ZINC001182093955 840419345 /nfs/dbraw/zinc/41/93/45/840419345.db2.gz YAXANLFLZINKJP-XHNCKOQMSA-N -1 0 356.337 -0.662 20 30 FBEDRM C[C@@H]1C(=O)OC[C@H]1C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-] ZINC001182093959 840419520 /nfs/dbraw/zinc/41/95/20/840419520.db2.gz YAXANLFLZINKJP-YIZRAAEISA-N -1 0 356.337 -0.662 20 30 FBEDRM COC1(OC)CC(C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])C1 ZINC001182476266 840432306 /nfs/dbraw/zinc/43/23/06/840432306.db2.gz RZZAXFSWCZIWQW-JTQLQIEISA-N -1 0 372.380 -0.072 20 30 FBEDRM COC1(OC)CC(C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])C1 ZINC001182476267 840432191 /nfs/dbraw/zinc/43/21/91/840432191.db2.gz RZZAXFSWCZIWQW-SNVBAGLBSA-N -1 0 372.380 -0.072 20 30 FBEDRM N#C[C@@H](NC(=O)COc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1)C(N)=O ZINC001182553537 840433370 /nfs/dbraw/zinc/43/33/70/840433370.db2.gz ZMMCCBZFYUKKIM-GHMZBOCLSA-N -1 0 362.367 -0.547 20 30 FBEDRM N#C[C@@H](NC(=O)COc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1)C(N)=O ZINC001182553538 840434206 /nfs/dbraw/zinc/43/42/06/840434206.db2.gz ZMMCCBZFYUKKIM-MNOVXSKESA-N -1 0 362.367 -0.547 20 30 FBEDRM N#C[C@H](NC(=O)COc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1)C(N)=O ZINC001182553540 840433520 /nfs/dbraw/zinc/43/35/20/840433520.db2.gz ZMMCCBZFYUKKIM-QWRGUYRKSA-N -1 0 362.367 -0.547 20 30 FBEDRM N#C[C@H](NC(=O)COc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1)C(N)=O ZINC001182553542 840433676 /nfs/dbraw/zinc/43/36/76/840433676.db2.gz ZMMCCBZFYUKKIM-WDEREUQCSA-N -1 0 362.367 -0.547 20 30 FBEDRM [NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])C(=O)CCC1OCCO1 ZINC001182734914 840437342 /nfs/dbraw/zinc/43/73/42/840437342.db2.gz ALYAFUJHVLDREJ-LLVKDONJSA-N -1 0 358.353 -0.318 20 30 FBEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)CCC1OCCO1 ZINC001182734915 840437774 /nfs/dbraw/zinc/43/77/74/840437774.db2.gz ALYAFUJHVLDREJ-NSHDSACASA-N -1 0 358.353 -0.318 20 30 FBEDRM CC1(C)OC(=O)C[C@@H]1C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-] ZINC001182757339 840437929 /nfs/dbraw/zinc/43/79/29/840437929.db2.gz DEKYEZRAPSJJGV-PSASIEDQSA-N -1 0 370.364 -0.129 20 30 FBEDRM CC1(C)OC(=O)C[C@@H]1C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-] ZINC001182757340 840437428 /nfs/dbraw/zinc/43/74/28/840437428.db2.gz DEKYEZRAPSJJGV-SCZZXKLOSA-N -1 0 370.364 -0.129 20 30 FBEDRM CC1(C)OC(=O)C[C@H]1C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-] ZINC001182757341 840437378 /nfs/dbraw/zinc/43/73/78/840437378.db2.gz DEKYEZRAPSJJGV-WCBMZHEXSA-N -1 0 370.364 -0.129 20 30 FBEDRM CC1(C)OC(=O)C[C@H]1C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-] ZINC001182757342 840437411 /nfs/dbraw/zinc/43/74/11/840437411.db2.gz DEKYEZRAPSJJGV-WPRPVWTQSA-N -1 0 370.364 -0.129 20 30 FBEDRM C[C@@H](O)[C@@H](C(=O)N(O)C(=N)c1nonc1N)N(C)C(=O)OC(C)(C)C ZINC001182953030 840443231 /nfs/dbraw/zinc/44/32/31/840443231.db2.gz AZNULXDRTWWITB-SVRRBLITSA-N -1 0 358.355 -0.189 20 30 FBEDRM C[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N(O)C(=N)c1nonc1N ZINC001182957820 840443280 /nfs/dbraw/zinc/44/32/80/840443280.db2.gz RWJMHGBGGSEJTL-QMMMGPOBSA-N -1 0 368.375 -0.297 20 30 FBEDRM [NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])C(=O)C(O)C(F)(F)F ZINC001183202086 840452184 /nfs/dbraw/zinc/45/21/84/840452184.db2.gz RUBIAKOCUWZOIE-RITPCOANSA-N -1 0 356.259 -0.548 20 30 FBEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)C(O)C(F)(F)F ZINC001183202089 840452156 /nfs/dbraw/zinc/45/21/56/840452156.db2.gz RUBIAKOCUWZOIE-WDSKDSINSA-N -1 0 356.259 -0.548 20 30 FBEDRM CCCCC(=O)NCC(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-] ZINC001183270972 840453187 /nfs/dbraw/zinc/45/31/87/840453187.db2.gz HVQZFFIQKXALOC-GFCCVEGCSA-N -1 0 371.396 -0.165 20 30 FBEDRM CCCCC(=O)NCC(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-] ZINC001183270973 840453135 /nfs/dbraw/zinc/45/31/35/840453135.db2.gz HVQZFFIQKXALOC-LBPRGKRZSA-N -1 0 371.396 -0.165 20 30 FBEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)[C@H](CO)C(F)(F)F ZINC001183285743 840453981 /nfs/dbraw/zinc/45/39/81/840453981.db2.gz JAJGRJDICXGQAR-BQBZGAKWSA-N -1 0 370.286 -0.300 20 30 FBEDRM [NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])C(=O)[C@H](CO)C(F)(F)F ZINC001183285744 840454508 /nfs/dbraw/zinc/45/45/08/840454508.db2.gz JAJGRJDICXGQAR-NKWVEPMBSA-N -1 0 370.286 -0.300 20 30 FBEDRM [NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])C(=O)[C@@H](CO)C(F)(F)F ZINC001183285745 840454364 /nfs/dbraw/zinc/45/43/64/840454364.db2.gz JAJGRJDICXGQAR-RNFRBKRXSA-N -1 0 370.286 -0.300 20 30 FBEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)[C@@H](CO)C(F)(F)F ZINC001183285746 840454554 /nfs/dbraw/zinc/45/45/54/840454554.db2.gz JAJGRJDICXGQAR-RQJHMYQMSA-N -1 0 370.286 -0.300 20 30 FBEDRM N#C[C@@H](NC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1[O-])C(N)=O ZINC001183428979 840454594 /nfs/dbraw/zinc/45/45/94/840454594.db2.gz PVLXTHUHLFDLMP-SECBINFHSA-N -1 0 361.745 -0.183 20 30 FBEDRM N#C[C@H](NC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1[O-])C(N)=O ZINC001183428984 840454279 /nfs/dbraw/zinc/45/42/79/840454279.db2.gz PVLXTHUHLFDLMP-VIFPVBQESA-N -1 0 361.745 -0.183 20 30 FBEDRM C[C@H]1[C@H](NC(=O)[C@H](C#N)Cc2ccc(O)cc2)C(=O)N1S(=O)(=O)[O-] ZINC001183618209 840459689 /nfs/dbraw/zinc/45/96/89/840459689.db2.gz ZYXCLSGNQHPYQW-PEXQALLHSA-N -1 0 353.356 -0.407 20 30 FBEDRM C[C@H]1[C@H](NC(=O)[C@@H](C#N)Cc2ccc(O)cc2)C(=O)N1S(=O)(=O)[O-] ZINC001183618212 840459460 /nfs/dbraw/zinc/45/94/60/840459460.db2.gz ZYXCLSGNQHPYQW-XRNSZHNASA-N -1 0 353.356 -0.407 20 30 FBEDRM C=CCOC(=O)N[C@H]1CCCN(C(=O)Cn2cc(F)c(=O)[nH]c2=O)C1 ZINC001183660039 840462137 /nfs/dbraw/zinc/46/21/37/840462137.db2.gz NCOIPKKEUZRYHM-JTQLQIEISA-N -1 0 354.338 -0.009 20 30 FBEDRM C=CCOC(=O)N[C@@H]1CCCN(C(=O)Cn2cc(F)c(=O)[nH]c2=O)C1 ZINC001183660040 840461954 /nfs/dbraw/zinc/46/19/54/840461954.db2.gz NCOIPKKEUZRYHM-SNVBAGLBSA-N -1 0 354.338 -0.009 20 30 FBEDRM N=C(c1nonc1N)N(O)C(=O)COc1ccc(OCC(=O)[O-])cc1 ZINC001183903064 840467628 /nfs/dbraw/zinc/46/76/28/840467628.db2.gz LFMGSNOURYYXLQ-UHFFFAOYSA-N -1 0 351.275 -0.263 20 30 FBEDRM [NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])C(=O)C[C@@H](O)C(F)(F)F ZINC001184039353 840469938 /nfs/dbraw/zinc/46/99/38/840469938.db2.gz REBPOKBKCKNVDC-HTRCEHHLSA-N -1 0 370.286 -0.158 20 30 FBEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)C[C@@H](O)C(F)(F)F ZINC001184039354 840470230 /nfs/dbraw/zinc/47/02/30/840470230.db2.gz REBPOKBKCKNVDC-SVRRBLITSA-N -1 0 370.286 -0.158 20 30 FBEDRM CCOC(=O)[C@H](C)C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-] ZINC001184239342 840475213 /nfs/dbraw/zinc/47/52/13/840475213.db2.gz XLMVNYORJTYDRY-BDAKNGLRSA-N -1 0 358.353 -0.272 20 30 FBEDRM CCOC(=O)[C@@H](C)C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-] ZINC001184239343 840475694 /nfs/dbraw/zinc/47/56/94/840475694.db2.gz XLMVNYORJTYDRY-DTWKUNHWSA-N -1 0 358.353 -0.272 20 30 FBEDRM CCOC(=O)[C@@H](C)C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-] ZINC001184239344 840475591 /nfs/dbraw/zinc/47/55/91/840475591.db2.gz XLMVNYORJTYDRY-IUCAKERBSA-N -1 0 358.353 -0.272 20 30 FBEDRM CCOC(=O)[C@H](C)C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-] ZINC001184239345 840475576 /nfs/dbraw/zinc/47/55/76/840475576.db2.gz XLMVNYORJTYDRY-RKDXNWHRSA-N -1 0 358.353 -0.272 20 30 FBEDRM CN1C(=O)CC[C@H]1C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-] ZINC001184335583 840476513 /nfs/dbraw/zinc/47/65/13/840476513.db2.gz GICWARGCHIGYFB-WCBMZHEXSA-N -1 0 355.353 -0.850 20 30 FBEDRM CN1C(=O)CC[C@H]1C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-] ZINC001184335584 840476531 /nfs/dbraw/zinc/47/65/31/840476531.db2.gz GICWARGCHIGYFB-WPRPVWTQSA-N -1 0 355.353 -0.850 20 30 FBEDRM CC(C)OC(=O)CC(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-] ZINC001184453769 840478502 /nfs/dbraw/zinc/47/85/02/840478502.db2.gz WTYKLUBIFYNQAR-LLVKDONJSA-N -1 0 358.353 -0.129 20 30 FBEDRM CC(C)OC(=O)CC(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-] ZINC001184453770 840478777 /nfs/dbraw/zinc/47/87/77/840478777.db2.gz WTYKLUBIFYNQAR-NSHDSACASA-N -1 0 358.353 -0.129 20 30 FBEDRM CC1(C)OCC(C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])CO1 ZINC001184458561 840478943 /nfs/dbraw/zinc/47/89/43/840478943.db2.gz AMGAEPKWWLIBSF-JTQLQIEISA-N -1 0 372.380 -0.072 20 30 FBEDRM CC1(C)OCC(C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])CO1 ZINC001184458562 840479077 /nfs/dbraw/zinc/47/90/77/840479077.db2.gz AMGAEPKWWLIBSF-SNVBAGLBSA-N -1 0 372.380 -0.072 20 30 FBEDRM CCCC[C@H](NC=O)C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-] ZINC001184599906 840481439 /nfs/dbraw/zinc/48/14/39/840481439.db2.gz MRLDXJCODIBYJE-QWRGUYRKSA-N -1 0 371.396 -0.166 20 30 FBEDRM CCCC[C@H](NC=O)C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-] ZINC001184599914 840481209 /nfs/dbraw/zinc/48/12/09/840481209.db2.gz MRLDXJCODIBYJE-WDEREUQCSA-N -1 0 371.396 -0.166 20 30 FBEDRM CN(CC(=O)N(CCC#N)Cc1cccnc1)C(N)=[NH+]P(=O)([O-])[O-] ZINC001185654017 840499571 /nfs/dbraw/zinc/49/95/71/840499571.db2.gz LSZVCGBLXMFJBQ-UHFFFAOYSA-N -1 0 354.307 -0.127 20 30 FBEDRM CN(CC(=O)Nc1nc2ncccc2cc1C#N)C(N)=[NH+]P(=O)([O-])[O-] ZINC001185655049 840499322 /nfs/dbraw/zinc/49/93/22/840499322.db2.gz ZYGRFJYIYQDNFO-UHFFFAOYSA-N -1 0 363.274 -0.011 20 30 FBEDRM CN(CC(=O)N1CCc2cc(C#N)ccc2C1)C(N)=[NH+]P(=O)([O-])[O-] ZINC001185655283 840499383 /nfs/dbraw/zinc/49/93/83/840499383.db2.gz WAYKMMOJZWEXES-UHFFFAOYSA-N -1 0 351.303 -0.008 20 30 FBEDRM COC(=O)c1cc(C#N)cc(NC(=O)CN(C)C(N)=[NH+]P(=O)([O-])[O-])c1 ZINC001185662188 840503063 /nfs/dbraw/zinc/50/30/63/840503063.db2.gz PUIIWUPLOYYKAM-UHFFFAOYSA-N -1 0 369.274 -0.168 20 30 FBEDRM CN(CC(=O)NCCCOc1ccccc1C#N)C(N)=[NH+]P(=O)([O-])[O-] ZINC001185663842 840503074 /nfs/dbraw/zinc/50/30/74/840503074.db2.gz PUAPEOTXYDJPLZ-UHFFFAOYSA-N -1 0 369.318 -0.008 20 30 FBEDRM CN(CC(=O)NC1(C#N)Cc2ccccc2C1)C(N)=[NH+]P(=O)([O-])[O-] ZINC001185667435 840503920 /nfs/dbraw/zinc/50/39/20/840503920.db2.gz NASHEMNHRZQENR-UHFFFAOYSA-N -1 0 351.303 -0.287 20 30 FBEDRM CN(CCNc1[n-]c(=O)n(C)c(=O)c1C#N)S(=O)(=O)c1cccs1 ZINC001185857238 840507905 /nfs/dbraw/zinc/50/79/05/840507905.db2.gz KPQKTIQUDSQFEV-UHFFFAOYSA-N -1 0 369.428 -0.261 20 30 FBEDRM Cn1c(=O)[n-]c(N2CCC[C@@H](CNS(=O)(=O)C3CC3)C2)c(C#N)c1=O ZINC001186639957 840527257 /nfs/dbraw/zinc/52/72/57/840527257.db2.gz UJJVTGARJBVXNQ-JTQLQIEISA-N -1 0 367.431 -0.757 20 30 FBEDRM Cn1c(=O)[n-]c(N2CCC[C@H](CNS(=O)(=O)C3CC3)C2)c(C#N)c1=O ZINC001186639958 840528096 /nfs/dbraw/zinc/52/80/96/840528096.db2.gz UJJVTGARJBVXNQ-SNVBAGLBSA-N -1 0 367.431 -0.757 20 30 FBEDRM C[C@H]1CN(c2[n-]c(=O)n(C)c(=O)c2C#N)CCN1C(=O)c1cscn1 ZINC001186647699 840528115 /nfs/dbraw/zinc/52/81/15/840528115.db2.gz JGXQFNKCSBVEDD-VIFPVBQESA-N -1 0 360.399 -0.247 20 30 FBEDRM CC(C)(C)OC(=O)N[C@@H]1COC[C@@H]1C(=O)N(O)C(=N)c1nonc1N ZINC001186915140 840542334 /nfs/dbraw/zinc/54/23/34/840542334.db2.gz GRGMLFKITAKYLI-NKWVEPMBSA-N -1 0 356.339 -0.265 20 30 FBEDRM C[C@@H](C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])N1CCOCC1 ZINC001187176681 840553753 /nfs/dbraw/zinc/55/37/53/840553753.db2.gz QFMVPVOBWXIPGQ-QWRGUYRKSA-N -1 0 371.396 -0.750 20 30 FBEDRM C[C@@H](C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])N1CCOCC1 ZINC001187176682 840553662 /nfs/dbraw/zinc/55/36/62/840553662.db2.gz QFMVPVOBWXIPGQ-WDEREUQCSA-N -1 0 371.396 -0.750 20 30 FBEDRM C=C[C@@H]1C[C@]1(NC(=O)NCCC(=O)OCC)C(=O)[N-]S(=O)(=O)C1CC1 ZINC001187234998 840553364 /nfs/dbraw/zinc/55/33/64/840553364.db2.gz NECQAVVMQVMLSC-MEBBXXQBSA-N -1 0 373.431 -0.208 20 30 FBEDRM C=C[C@@H]1C[C@]1(NS(=O)(=O)CCOCC)C(=O)[N-]S(=O)(=O)C1CC1 ZINC001187308797 840558799 /nfs/dbraw/zinc/55/87/99/840558799.db2.gz GXMVDXOZJUBGDX-ZWNOBZJWSA-N -1 0 366.461 -0.505 20 30 FBEDRM COc1cccc(OC)c1NC(=O)C(=O)N([O-])C(=N)c1nonc1N ZINC001187476005 840566857 /nfs/dbraw/zinc/56/68/57/840566857.db2.gz CCFYVFRUZGKKOK-UHFFFAOYSA-N -1 0 350.291 -0.149 20 30 FBEDRM C=C[C@@H]1C[C@]1(NS(=O)(=O)c1c[nH]cn1)C(=O)[N-]S(=O)(=O)C1CC1 ZINC001187785825 840587420 /nfs/dbraw/zinc/58/74/20/840587420.db2.gz CICDZLMWSBIHBY-PRHODGIISA-N -1 0 360.417 -0.759 20 30 FBEDRM Cc1nccc(C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])n1 ZINC001188187307 840612462 /nfs/dbraw/zinc/61/24/62/840612462.db2.gz FUOOVOIWBWMMTE-JTQLQIEISA-N -1 0 350.337 -0.059 20 30 FBEDRM Cc1nccc(C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])n1 ZINC001188187308 840612425 /nfs/dbraw/zinc/61/24/25/840612425.db2.gz FUOOVOIWBWMMTE-SNVBAGLBSA-N -1 0 350.337 -0.059 20 30 FBEDRM COCc1oncc1C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-] ZINC001188333992 840618255 /nfs/dbraw/zinc/61/82/55/840618255.db2.gz IMDFWYVFZSSXAR-JTQLQIEISA-N -1 0 369.336 -0.023 20 30 FBEDRM COCc1oncc1C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-] ZINC001188333993 840618408 /nfs/dbraw/zinc/61/84/08/840618408.db2.gz IMDFWYVFZSSXAR-SNVBAGLBSA-N -1 0 369.336 -0.023 20 30 FBEDRM C=CCOC(=O)C[C@H]([N-]S(=O)(=O)CCC(=O)OC)C(=O)OCC=C ZINC001188412634 840629050 /nfs/dbraw/zinc/62/90/50/840629050.db2.gz XCTZJBVUWCJBCD-NSHDSACASA-N -1 0 363.388 -0.314 20 30 FBEDRM N#CCc1cccc(C(=O)n2c(N)c(N)c(OS(=O)(=O)[O-])nc2=N)c1 ZINC001188667205 840643841 /nfs/dbraw/zinc/64/38/41/840643841.db2.gz YJMBKSJYMCXMFA-UHFFFAOYSA-N -1 0 364.343 -0.537 20 30 FBEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)c1ccc(CO)o1 ZINC001189163207 840664190 /nfs/dbraw/zinc/66/41/90/840664190.db2.gz UXJIRUSLLSBBPL-JTQLQIEISA-N -1 0 354.321 -0.072 20 30 FBEDRM [NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])C(=O)c1ccc(CO)o1 ZINC001189163209 840664084 /nfs/dbraw/zinc/66/40/84/840664084.db2.gz UXJIRUSLLSBBPL-SNVBAGLBSA-N -1 0 354.321 -0.072 20 30 FBEDRM N#Cc1c[n-]c(=O)n(CC(=O)C2CCN(C(=O)C(F)(F)F)CC2)c1=O ZINC001189574461 840689614 /nfs/dbraw/zinc/68/96/14/840689614.db2.gz MEHYTNNSBBLOPK-UHFFFAOYSA-N -1 0 358.276 -0.222 20 30 FBEDRM Cn1ccc(C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])cc1=O ZINC001189657013 840694373 /nfs/dbraw/zinc/69/43/73/840694373.db2.gz ZTFXVGIIPYYQFS-LLVKDONJSA-N -1 0 365.348 -0.459 20 30 FBEDRM Cn1ccc(C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])cc1=O ZINC001189657014 840694576 /nfs/dbraw/zinc/69/45/76/840694576.db2.gz ZTFXVGIIPYYQFS-NSHDSACASA-N -1 0 365.348 -0.459 20 30 FBEDRM C=C[C@@H]1C[C@]1(NC(=O)NCC(=O)OCC)C(=O)[N-]S(=O)(=O)C1CC1 ZINC001189929157 840704483 /nfs/dbraw/zinc/70/44/83/840704483.db2.gz SZAFRLPXPZXGEU-YMTOWFKASA-N -1 0 359.404 -0.598 20 30 FBEDRM C=C[C@@H]1C[C@]1(NS(=O)(=O)CCCF)C(=O)[N-]S(=O)(=O)C1CC1 ZINC001189934093 840705702 /nfs/dbraw/zinc/70/57/02/840705702.db2.gz VNAJOXNUMXDSSN-BXKDBHETSA-N -1 0 354.425 -0.182 20 30 FBEDRM N#Cc1cccc(C(=O)n2c(N)c(N)c(OS(=O)(=O)[O-])nc2=N)c1F ZINC001190525498 840740062 /nfs/dbraw/zinc/74/00/62/840740062.db2.gz QDTQAHLXXRVFJE-UHFFFAOYSA-N -1 0 368.306 -0.592 20 30 FBEDRM C=C[C@@H]1C[C@]1(NC(=O)N[C@@H](C)C(=O)OC)C(=O)[N-]S(=O)(=O)C1CC1 ZINC001190572375 840742494 /nfs/dbraw/zinc/74/24/94/840742494.db2.gz XWOCJNKLKWKLLP-ATEUNZGCSA-N -1 0 359.404 -0.600 20 30 FBEDRM C[C@H]1[C@H](NS(=O)(=O)c2cc(C#N)ccc2F)C(=O)N1S(=O)(=O)[O-] ZINC001190661499 840747922 /nfs/dbraw/zinc/74/79/22/840747922.db2.gz WJEVDZVQYQKAQZ-WKEGUHRASA-N -1 0 363.348 -0.622 20 30 FBEDRM C=CCN1CCN(C)C2(CCN(S(=O)(=O)c3ncc[n-]3)CC2)C1=O ZINC001190706488 840753289 /nfs/dbraw/zinc/75/32/89/840753289.db2.gz STCLDRFUWXRPMZ-UHFFFAOYSA-N -1 0 353.448 -0.107 20 30 FBEDRM C=C[C@@H]1C[C@]1(NS(=O)(=O)c1ccncc1)C(=O)[N-]S(=O)(=O)C1CC1 ZINC001190916160 840774526 /nfs/dbraw/zinc/77/45/26/840774526.db2.gz KTPQRRRIIQCZMA-QMTHXVAHSA-N -1 0 371.440 -0.087 20 30 FBEDRM Cn1c(C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])c[nH]c1=O ZINC001191002409 840782714 /nfs/dbraw/zinc/78/27/14/840782714.db2.gz PVMDVUKTLSRGRO-MRVPVSSYSA-N -1 0 354.325 -0.718 20 30 FBEDRM Cn1c(C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])c[nH]c1=O ZINC001191002410 840782643 /nfs/dbraw/zinc/78/26/43/840782643.db2.gz PVMDVUKTLSRGRO-QMMMGPOBSA-N -1 0 354.325 -0.718 20 30 FBEDRM N#Cc1c(N)nn(C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2[O-])c1N ZINC001191018381 840785148 /nfs/dbraw/zinc/78/51/48/840785148.db2.gz WLHQGHCLPWHIQA-UHFFFAOYSA-N -1 0 356.751 -0.386 20 30 FBEDRM COC(=O)[C@H](CS)NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1[O-] ZINC001191036727 840786549 /nfs/dbraw/zinc/78/65/49/840786549.db2.gz WAKROEWANNSNFQ-ZETCQYMHSA-N -1 0 368.820 -0.106 20 30 FBEDRM CCOC(=O)[C@@H](C#N)NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1[O-] ZINC001191045741 840789652 /nfs/dbraw/zinc/78/96/52/840789652.db2.gz JESAWQJEGUMXIQ-MRVPVSSYSA-N -1 0 361.763 -0.122 20 30 FBEDRM CCOC(=O)[C@H](C#N)NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1[O-] ZINC001191045788 840789987 /nfs/dbraw/zinc/78/99/87/840789987.db2.gz JESAWQJEGUMXIQ-QMMMGPOBSA-N -1 0 361.763 -0.122 20 30 FBEDRM C[C@H]1[C@H](NC(=O)c2ccc(C#CC(C)(C)O)cc2)C(=O)N1S(=O)(=O)[O-] ZINC001191188456 840803153 /nfs/dbraw/zinc/80/31/53/840803153.db2.gz CPBWRCLCWMRPHY-GWCFXTLKSA-N -1 0 366.395 -0.059 20 30 FBEDRM [NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])C(=O)c1cnc(=O)[nH]c1 ZINC001191191054 840802607 /nfs/dbraw/zinc/80/26/07/840802607.db2.gz RVGWZELZNFBNOA-MRVPVSSYSA-N -1 0 352.309 -0.662 20 30 FBEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)c1cnc(=O)[nH]c1 ZINC001191191065 840803289 /nfs/dbraw/zinc/80/32/89/840803289.db2.gz RVGWZELZNFBNOA-QMMMGPOBSA-N -1 0 352.309 -0.662 20 30 FBEDRM [NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])C(=O)c1cn[nH]c(=O)c1 ZINC001191580999 840843876 /nfs/dbraw/zinc/84/38/76/840843876.db2.gz IGKHTFAYJHGHJC-SECBINFHSA-N -1 0 352.309 -0.662 20 30 FBEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)c1cn[nH]c(=O)c1 ZINC001191581000 840843658 /nfs/dbraw/zinc/84/36/58/840843658.db2.gz IGKHTFAYJHGHJC-VIFPVBQESA-N -1 0 352.309 -0.662 20 30 FBEDRM [NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])C(=O)c1ccn[nH]c1=O ZINC001192405095 840929917 /nfs/dbraw/zinc/92/99/17/840929917.db2.gz SUHXELKGPVFBBR-MRVPVSSYSA-N -1 0 352.309 -0.662 20 30 FBEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)c1ccn[nH]c1=O ZINC001192405096 840929302 /nfs/dbraw/zinc/92/93/02/840929302.db2.gz SUHXELKGPVFBBR-QMMMGPOBSA-N -1 0 352.309 -0.662 20 30 FBEDRM N#Cc1cn(CCNS(=O)(=O)c2cccnc2Cl)c(=O)[n-]c1=O ZINC001192715772 840959250 /nfs/dbraw/zinc/95/92/50/840959250.db2.gz WBUXBCZXEDYYRO-UHFFFAOYSA-N -1 0 355.763 -0.153 20 30 FBEDRM COc1cccc(CS(=O)(=O)NCCn2cc(C#N)c(=O)[n-]c2=O)c1 ZINC001192716050 840959526 /nfs/dbraw/zinc/95/95/26/840959526.db2.gz YTFFBUYHTDNKGD-UHFFFAOYSA-N -1 0 364.383 -0.051 20 30 FBEDRM C=CCCOCCCCC(=O)N[C@@H]1CN(Cc2n[nH]c(=O)[n-]2)C[C@H]1O ZINC001192924484 840981530 /nfs/dbraw/zinc/98/15/30/840981530.db2.gz IEQPIMWDFVAIEN-CHWSQXEVSA-N -1 0 353.423 -0.065 20 30 FBEDRM COC(=O)[C@H](O)CCn1cnc2c1ncnc2[N-]S(=O)(=O)CC#N ZINC001192943040 840976741 /nfs/dbraw/zinc/97/67/41/840976741.db2.gz HOKSXHCOIFGLFT-MRVPVSSYSA-N -1 0 354.348 -0.984 20 30 FBEDRM COC(=O)[C@@H](O)CCn1cnc2c1ncnc2[N-]S(=O)(=O)CC#N ZINC001192943041 840977120 /nfs/dbraw/zinc/97/71/20/840977120.db2.gz HOKSXHCOIFGLFT-QMMMGPOBSA-N -1 0 354.348 -0.984 20 30 FBEDRM Cc1cnncc1C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-] ZINC001192945594 840978143 /nfs/dbraw/zinc/97/81/43/840978143.db2.gz HAJWGXMIRYWTKT-JTQLQIEISA-N -1 0 350.337 -0.059 20 30 FBEDRM Cc1cnncc1C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-] ZINC001192945596 840977807 /nfs/dbraw/zinc/97/78/07/840977807.db2.gz HAJWGXMIRYWTKT-SNVBAGLBSA-N -1 0 350.337 -0.059 20 30 FBEDRM CN1CCN(S(=O)(=O)c2ccc([N-]S(=O)(=O)CC#N)cc2)CC1 ZINC001192972056 840989101 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