smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)C[C@H](NC(=O)c1ccc(Br)cc1F)C(=O)[O-] ZINC000019432255 202007660 /nfs/dbraw/zinc/00/76/60/202007660.db2.gz NTVKZMVHVVGWQX-QMMMGPOBSA-N -1 0 333.113 0.647 10 0 ECAERM CN(CC(=O)[O-])S(=O)(=O)c1cc(C(=O)N2CCCCC2)n(C)c1 ZINC000032918214 202241944 /nfs/dbraw/zinc/24/19/44/202241944.db2.gz PBJMONIEXDRUSL-UHFFFAOYSA-N -1 0 343.405 0.356 10 0 ECAERM CCCS(=O)(=O)NC1CCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1 ZINC000262118762 283450391 /nfs/dbraw/zinc/45/03/91/283450391.db2.gz NBZPBMUPOYUJAZ-NWDGAFQWSA-N -1 0 332.422 0.418 10 0 ECAERM COc1ccccc1OC[C@H]1N(C(=O)CC(=O)[O-])CC[S@@]1=O ZINC000027564383 201386740 /nfs/dbraw/zinc/38/67/40/201386740.db2.gz DZFYSYCITSELEY-WHEQGISXSA-N -1 0 327.358 0.466 10 0 ECAERM O=C([O-])[C@H]1CN(C(=O)CNC(=O)COc2ccccc2)C[C@@H]1C1CC1 ZINC000262073078 244788236 /nfs/dbraw/zinc/78/82/36/244788236.db2.gz KBUJRJUCTUDCFL-CABCVRRESA-N -1 0 346.383 0.751 10 0 ECAERM NC(=O)CC[C@@H](NC(=O)Cc1ccc(Br)cc1)C(=O)[O-] ZINC000019405436 212025440 /nfs/dbraw/zinc/02/54/40/212025440.db2.gz URQXJDIHLLUTEG-SNVBAGLBSA-N -1 0 343.177 0.827 10 0 ECAERM CC(C)[C@H](NC(=O)[C@@H](C)NS(=O)(=O)c1ccccc1F)C(=O)[O-] ZINC000262916433 245249618 /nfs/dbraw/zinc/24/96/18/245249618.db2.gz UDSHVOLOXUWNTN-SKDRFNHKSA-N -1 0 346.380 0.718 10 0 ECAERM Cc1oc(C(=O)N[C@H](CF)C(=O)[O-])cc1S(=O)(=O)N1CCCC1 ZINC000262905978 245243409 /nfs/dbraw/zinc/24/34/09/245243409.db2.gz JDQOHJGKVSECCO-SECBINFHSA-N -1 0 348.352 0.525 10 0 ECAERM CCC[C@@H](NC(=O)c1cccc([C@]2(C)NC(=O)NC2=O)c1)C(=O)[O-] ZINC000262962297 245273100 /nfs/dbraw/zinc/27/31/00/245273100.db2.gz OJLCLNHLHWFKIB-BZNIZROVSA-N -1 0 333.344 0.724 10 0 ECAERM O=C([O-])[C@H](CF)NC(=O)[C@@H]1CSCN1C(=O)c1ccccc1 ZINC000262978426 245279455 /nfs/dbraw/zinc/27/94/55/245279455.db2.gz PDLCGLYHTFSIOB-QWRGUYRKSA-N -1 0 326.349 0.741 10 0 ECAERM O=C([O-])[C@H](CF)NC(=O)CNC(=O)c1cccc(Br)c1 ZINC000263046679 245311236 /nfs/dbraw/zinc/31/12/36/245311236.db2.gz WEOCTGXTBCUTET-VIFPVBQESA-N -1 0 347.140 0.718 10 0 ECAERM O=C([O-])[C@H](CC(F)(F)F)NC(=O)Cn1nnc(-c2ccccc2)n1 ZINC000263144118 245341118 /nfs/dbraw/zinc/34/11/18/245341118.db2.gz YODLYPVRTMNKKW-VIFPVBQESA-N -1 0 343.265 0.862 10 0 ECAERM CCN(C1CCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1)S(C)(=O)=O ZINC000262247744 284375727 /nfs/dbraw/zinc/37/57/27/284375727.db2.gz WQYKSIIYLASNSK-NWDGAFQWSA-N -1 0 332.422 0.370 10 0 ECAERM CC(=O)N1CCN(S(=O)(=O)c2ccc(CC(=O)[O-])s2)CC1 ZINC000013305691 207381618 /nfs/dbraw/zinc/38/16/18/207381618.db2.gz IOEZGYKNRRLIQZ-UHFFFAOYSA-N -1 0 332.403 0.228 10 0 ECAERM C[C@@H]1C[C@@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C(=O)[O-])o1 ZINC000262121963 165294878 /nfs/dbraw/zinc/29/48/78/165294878.db2.gz LKGVVRUGUHUSTL-UTLUCORTSA-N -1 0 342.373 0.656 10 0 ECAERM CCS(=O)(=O)N(C)CC(=O)N1CCc2ccccc2[C@@H]1C(=O)[O-] ZINC000262134956 165296296 /nfs/dbraw/zinc/29/62/96/165296296.db2.gz LJSYSTDVTFWGIX-CQSZACIVSA-N -1 0 340.401 0.479 10 0 ECAERM CO[C@H]1C[C@@H](C(=O)[O-])N(C(=O)Cn2c3ccccc3n(C)c2=O)C1 ZINC000262142114 165298498 /nfs/dbraw/zinc/29/84/98/165298498.db2.gz MDZIWIKGFPMDNQ-GWCFXTLKSA-N -1 0 333.344 0.041 10 0 ECAERM C[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000262156565 165301625 /nfs/dbraw/zinc/30/16/25/165301625.db2.gz RYUDCPZSBCSFEN-KOLCDFICSA-N -1 0 344.364 0.568 10 0 ECAERM O=C([O-])[C@@]1(NC(=O)Cc2ccc(-n3cnnn3)cc2)CCSC1 ZINC000262191795 165306658 /nfs/dbraw/zinc/30/66/58/165306658.db2.gz PZNWANJFLXKUEK-CQSZACIVSA-N -1 0 333.373 0.281 10 0 ECAERM O=C([O-])[C@]1(NC(=O)Cc2ccc(-n3cnnn3)cc2)CCSC1 ZINC000262191790 165306844 /nfs/dbraw/zinc/30/68/44/165306844.db2.gz PZNWANJFLXKUEK-AWEZNQCLSA-N -1 0 333.373 0.281 10 0 ECAERM CO[C@H]1C[C@@H](C(=O)[O-])N(C(=O)CSc2nc(C)cc(C)n2)C1 ZINC000262197527 165306960 /nfs/dbraw/zinc/30/69/60/165306960.db2.gz VMMFDLIJNBVOJL-QWRGUYRKSA-N -1 0 325.390 0.886 10 0 ECAERM CN(C)C(=O)Cn1cc(C(=O)Nc2cccc(OCC(=O)[O-])c2)nn1 ZINC000262246386 165315775 /nfs/dbraw/zinc/31/57/75/165315775.db2.gz YRZNJLKXKSLFSN-UHFFFAOYSA-N -1 0 347.331 0.082 10 0 ECAERM COc1cc(CN(CC(=O)[O-])C(=O)[C@H](C)NC(C)=O)cc(OC)c1 ZINC000262345228 165335433 /nfs/dbraw/zinc/33/54/33/165335433.db2.gz AGVQIAXWNHSCKX-JTQLQIEISA-N -1 0 338.360 0.642 10 0 ECAERM NS(=O)(=O)c1cccc(CNC(=O)CC2(C(=O)[O-])CCC2)c1 ZINC000262398027 165344418 /nfs/dbraw/zinc/34/44/18/165344418.db2.gz CAICMPAQPDBLNS-UHFFFAOYSA-N -1 0 326.374 0.595 10 0 ECAERM CC[C@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)NC[C@@](C)(O)C(=O)[O-] ZINC000262449609 165352070 /nfs/dbraw/zinc/35/20/70/165352070.db2.gz VRSNBCSRSKHYPG-XTQGRXLLSA-N -1 0 336.388 0.783 10 0 ECAERM Cc1noc(C)c1S(=O)(=O)N[C@H](C)C(=O)N(C)CCCC(=O)[O-] ZINC000262571413 165363111 /nfs/dbraw/zinc/36/31/11/165363111.db2.gz CPVXAQLFJBIHPM-SECBINFHSA-N -1 0 347.393 0.281 10 0 ECAERM O=C([O-])c1cccc(C(=O)N2CCC[C@H](C(=O)N3CCOCC3)C2)n1 ZINC000262666778 165374256 /nfs/dbraw/zinc/37/42/56/165374256.db2.gz WABCYUORGBBBJE-LBPRGKRZSA-N -1 0 347.371 0.491 10 0 ECAERM COc1cccc([C@H]2C[C@H]2C(=O)NCc2cn(CC(=O)[O-])nn2)c1 ZINC000262762417 165383898 /nfs/dbraw/zinc/38/38/98/165383898.db2.gz FWTYWSKOKXIQPD-ZIAGYGMSSA-N -1 0 330.344 0.791 10 0 ECAERM O=C([O-])[C@H](NC(=O)Cn1cc(-c2ccccc2)nn1)[C@@H]1CCCOC1 ZINC000262793471 165388817 /nfs/dbraw/zinc/38/88/17/165388817.db2.gz NGHGHVFNHWBKKB-CZUORRHYSA-N -1 0 344.371 0.941 10 0 ECAERM CCS(=O)(=O)N(C)CC(=O)N[C@@H](C(=O)[O-])c1cc(C)cc(C)c1 ZINC000262881031 165398557 /nfs/dbraw/zinc/39/85/57/165398557.db2.gz BSBFJCGTVZFVAK-CQSZACIVSA-N -1 0 342.417 0.827 10 0 ECAERM CO[C@H]1C[C@H](C(=O)[O-])N(C(=O)c2cn(-c3ccc(C)cc3)nn2)C1 ZINC000262179279 263176907 /nfs/dbraw/zinc/17/69/07/263176907.db2.gz RRMMDYARFYQGSB-GXTWGEPZSA-N -1 0 330.344 0.890 10 0 ECAERM CC(=O)N1CCC[C@H](C(=O)N2C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C2)C1 ZINC000262240171 278019499 /nfs/dbraw/zinc/01/94/99/278019499.db2.gz KUXHEKUDYQHCQY-HBNTYKKESA-N -1 0 336.310 0.966 10 0 ECAERM CN(C)S(=O)(=O)N1CCCC[C@@H]1CNc1cnc(C(=O)[O-])cn1 ZINC000263435109 289253310 /nfs/dbraw/zinc/25/33/10/289253310.db2.gz UYRDWNBXEZQPTM-SNVBAGLBSA-N -1 0 343.409 0.248 10 0 ECAERM CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)CCN2C(=O)COc3ccccc32)C1 ZINC000262135879 293921662 /nfs/dbraw/zinc/92/16/62/293921662.db2.gz LFSPTFHANWYYJZ-DGCLKSJQSA-N -1 0 348.355 0.503 10 0 ECAERM Cc1cc2c(cc1S(=O)(=O)N[C@@H](C(=O)[O-])C(C)C)OCC(=O)N2 ZINC000032917691 301452010 /nfs/dbraw/zinc/45/20/10/301452010.db2.gz DZELRDJFXFJIPI-CYBMUJFWSA-N -1 0 342.373 0.713 10 0 ECAERM C[C@@H](O)CNc1cc(N2C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C2)ncn1 ZINC000263538983 436969929 /nfs/dbraw/zinc/96/99/29/436969929.db2.gz BIEMMUOOWVVLJH-IWSPIJDZSA-N -1 0 334.298 0.969 10 0 ECAERM CS(=O)(=O)N(CC(=O)[O-])C[C@@H]1CN(CC2CCCC2)CCO1 ZINC000263017342 436948978 /nfs/dbraw/zinc/94/89/78/436948978.db2.gz ZLXZZSXNGRZULE-ZDUSSCGKSA-N -1 0 334.438 0.224 10 0 ECAERM Cn1nccc1[C@H]1[C@H](NC(=O)c2cccc(C(=O)[O-])c2)CC(=O)N1C ZINC000263477560 303097033 /nfs/dbraw/zinc/09/70/33/303097033.db2.gz ZOUXKPIGZSNCPB-IUODEOHRSA-N -1 0 342.355 0.820 10 0 ECAERM CN(C)c1nccc(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])N2C2CC2)n1 ZINC000663225113 440038484 /nfs/dbraw/zinc/03/84/84/440038484.db2.gz IPDYLJBQMNAVJO-CHWSQXEVSA-N -1 0 333.392 0.239 10 0 ECAERM O=C([O-])[C@H]1Cn2cnnc2CN1Cc1ccncc1Br ZINC000629488075 440714477 /nfs/dbraw/zinc/71/44/77/440714477.db2.gz VKCMFHIXKTYVMK-SNVBAGLBSA-N -1 0 338.165 0.905 10 0 ECAERM Cn1cc(N2[C@@H](C(=O)[O-])CC[C@@H]2C(=O)NC2(C)CCOCC2)cn1 ZINC000630668279 440937106 /nfs/dbraw/zinc/93/71/06/440937106.db2.gz XMZAZDITOCCLKA-CHWSQXEVSA-N -1 0 336.392 0.527 10 0 ECAERM COCC(C)(C)N(C)C(=O)[C@H]1CC[C@@H](C(=O)[O-])N1c1cnn(C)c1 ZINC000630672764 440939899 /nfs/dbraw/zinc/93/98/99/440939899.db2.gz QIMAPHZZKDUDSI-OLZOCXBDSA-N -1 0 338.408 0.726 10 0 ECAERM O=C([O-])C[C@H]1CN(C(=O)OCc2ccccc2)CCS1(=O)=O ZINC000669384957 547884849 /nfs/dbraw/zinc/88/48/49/547884849.db2.gz PKUPKEXYYRQBFG-LBPRGKRZSA-N -1 0 327.358 0.897 10 0 ECAERM CC(=O)N(CC(=O)[O-])[C@@H]1CCCN(C(=O)/C=C\c2ccnn2C)CC1 ZINC000780124319 578688881 /nfs/dbraw/zinc/68/88/81/578688881.db2.gz OXLLBYRSLHMXIL-IYKSTZQJSA-N -1 0 348.403 0.748 10 0 ECAERM CC(C)(C)c1nc(CN2CCN([C@]3(C(=O)[O-])CCOC3)CC2)no1 ZINC000886072004 590789576 /nfs/dbraw/zinc/78/95/76/590789576.db2.gz WMOKVLPFSNMTTF-MRXNPFEDSA-N -1 0 338.408 0.728 10 0 ECAERM O=C([O-])c1nccnc1C(=O)N1CCn2c(nnc2C(F)(F)F)C1 ZINC000223491399 609711715 /nfs/dbraw/zinc/71/17/15/609711715.db2.gz SFIPSESZCZKGDH-UHFFFAOYSA-N -1 0 342.237 0.441 10 0 ECAERM O=C([N-]S(=O)(=O)c1cccc(C(F)(F)F)c1)[C@H]1CNC(=O)C1 ZINC000195284846 612373681 /nfs/dbraw/zinc/37/36/81/612373681.db2.gz XKMAEEPUIGPLEH-SSDOTTSWSA-N -1 0 336.291 0.646 10 0 ECAERM CC(=O)N[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)[O-])cs2)C1 ZINC000037837507 202046427 /nfs/dbraw/zinc/04/64/27/202046427.db2.gz IUFAYPDXCNXEOF-SNVBAGLBSA-N -1 0 332.403 0.736 10 0 ECAERM C[C@@H](CN(C)C(=O)[C@H](C)NC(=O)Nc1ccccc1)c1nnn[n-]1 ZINC000124296387 201095875 /nfs/dbraw/zinc/09/58/75/201095875.db2.gz NKGRDNHJJLTZEH-QWRGUYRKSA-N -1 0 331.380 0.972 10 0 ECAERM Cn1c(=O)ccn(CC(=O)NCCCCCCCC(=O)[O-])c1=O ZINC000262168336 201202870 /nfs/dbraw/zinc/20/28/70/201202870.db2.gz LCNVOYYFQXSPIH-UHFFFAOYSA-N -1 0 325.365 0.088 10 0 ECAERM C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CC[S@@](=O)C3)S[C@H]12 ZINC000003781855 201360449 /nfs/dbraw/zinc/36/04/49/201360449.db2.gz FLSUCZWOEMTFAQ-PKHVTOCSSA-N -1 0 349.455 0.406 10 0 investigational ECAERM N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nncs3)CS[C@@H]12 ZINC000006119322 201361304 /nfs/dbraw/zinc/36/13/04/201361304.db2.gz OBZPELDGSNYFTD-XRGYYRRGSA-N -1 0 330.416 0.211 10 0 ECAERM O=C([O-])[C@@H]1CC[C@H](C(=O)N2CSC[C@H]2C(=O)NCC2CC2)C1 ZINC000263044075 304126901 /nfs/dbraw/zinc/12/69/01/304126901.db2.gz DIJBVCRQWKBZEN-TUAOUCFPSA-N -1 0 326.418 0.915 10 0 ECAERM CCN1C[C@@H](C(=O)N[C@@H](C(=O)[O-])c2ccc3c(c2)CCO3)CC1=O ZINC000262925023 245255555 /nfs/dbraw/zinc/25/55/55/245255555.db2.gz FOAQUKMBWCTOCV-SWLSCSKDSA-N -1 0 332.356 0.732 10 0 ECAERM CC(C)CNS(=O)(=O)c1ccc(C(=O)N[C@H](CF)C(=O)[O-])cc1 ZINC000262908494 245244170 /nfs/dbraw/zinc/24/41/70/245244170.db2.gz JIZQMIJMVJPJLM-GFCCVEGCSA-N -1 0 346.380 0.773 10 0 ECAERM O=C([O-])[C@H](CF)NC(=O)CS(=O)(=O)CCCc1ccccc1 ZINC000263000941 245292859 /nfs/dbraw/zinc/29/28/59/245292859.db2.gz RCSZIZKGOODWQS-LBPRGKRZSA-N -1 0 331.365 0.573 10 0 ECAERM Cc1nnnn1[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](CF)C(=O)[O-] ZINC000263015588 245298194 /nfs/dbraw/zinc/29/81/94/245298194.db2.gz SQAFGVJSPPKNCS-NEPJUHHUSA-N -1 0 339.302 0.443 10 0 ECAERM CCNS(=O)(=O)c1ccc(C)c(C(=O)N[C@H](CF)C(=O)[O-])c1 ZINC000262969803 245275270 /nfs/dbraw/zinc/27/52/70/245275270.db2.gz ONOOABRUGLNMDG-LLVKDONJSA-N -1 0 332.353 0.446 10 0 ECAERM O=C([O-])[C@@H](CF)NC(=O)C1=NN(Cc2ccc(F)cc2)C(=O)CC1 ZINC000263045327 245309026 /nfs/dbraw/zinc/30/90/26/245309026.db2.gz WBUMQFMLNJRVNV-GFCCVEGCSA-N -1 0 339.298 0.843 10 0 ECAERM CCN1C[C@H](C(=O)Nc2ccc(C(=O)N[C@H](C)C(=O)[O-])cc2)CC1=O ZINC000263075572 245321502 /nfs/dbraw/zinc/32/15/02/245321502.db2.gz YQQDDJSZATUSHX-ZYHUDNBSSA-N -1 0 347.371 0.696 10 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320700101 /nfs/dbraw/zinc/70/01/01/320700101.db2.gz IEXLMBHTWVIQCS-OAHLLOKOSA-N -1 0 343.380 0.492 10 0 ECAERM CC(=O)N1CCN(c2ncc(Br)c(C(=O)[O-])n2)CC1 ZINC000057347518 519594636 /nfs/dbraw/zinc/59/46/36/519594636.db2.gz ULEPBAYGFWNOKO-UHFFFAOYSA-N -1 0 329.154 0.606 10 0 ECAERM Cc1nc(C(=O)N2CCN([C@H]3CCC[C@H]3O)CC2)ccc1C(=O)[O-] ZINC000738338599 579621761 /nfs/dbraw/zinc/62/17/61/579621761.db2.gz HATPNKFDXZSFRV-LSDHHAIUSA-N -1 0 333.388 0.759 10 0 ECAERM Cn1cc([C@H]2[C@@H](C(=O)N3CC(C)(C(=O)[O-])C3)CCC(=O)N2C)cn1 ZINC000910057819 609705782 /nfs/dbraw/zinc/70/57/82/609705782.db2.gz UZLGCJSFWZTFJZ-AAEUAGOBSA-N -1 0 334.376 0.263 10 0 ECAERM CC(C)(C)OC(=O)N1CC[C@H](C(=O)N2CCO[C@@](C)(C(=O)[O-])C2)C1 ZINC000910322766 609716727 /nfs/dbraw/zinc/71/67/27/609716727.db2.gz JPIHGQXBLRFLLT-MEDUHNTESA-N -1 0 342.392 0.946 10 0 ECAERM CCc1nn(C)c(CC)c1S(=O)(=O)[N-]C(=O)c1c[nH]c(C#N)c1 ZINC000181883328 610190299 /nfs/dbraw/zinc/19/02/99/610190299.db2.gz MMNDZOUSKJFPHC-UHFFFAOYSA-N -1 0 335.389 0.863 10 0 ECAERM O=S(=O)([N-]C(=S)Nc1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000040166335 213278700 /nfs/dbraw/zinc/27/87/00/213278700.db2.gz DMETVRHJMMWNOE-JTQLQIEISA-N -1 0 334.444 0.490 10 0 ECAERM NC(=O)C[C@@H](NC(=O)/C=C/c1ccc(Br)s1)C(=O)[O-] ZINC000036966640 213128976 /nfs/dbraw/zinc/12/89/76/213128976.db2.gz RSHFCLSVQXNHKI-NUOXCJHRSA-N -1 0 347.190 0.969 10 0 ECAERM O=C([O-])CNC(=O)CNC(=O)c1cc(Br)ccc1F ZINC000035384356 213024015 /nfs/dbraw/zinc/02/40/15/213024015.db2.gz RHNUPTKHALTBFB-UHFFFAOYSA-N -1 0 333.113 0.519 10 0 ECAERM COCCSc1nc(N)c(N(CCOC)CCOC)c(=O)[n-]1 ZINC000073160433 216358459 /nfs/dbraw/zinc/35/84/59/216358459.db2.gz MTWTXWRZGWEAGF-UHFFFAOYSA-N -1 0 332.426 0.190 10 0 ECAERM O=C([O-])CS(=O)(=O)CC(=O)Nc1ccccc1Br ZINC000019802600 212069708 /nfs/dbraw/zinc/06/97/08/212069708.db2.gz KNGIAWVTHNZKMO-UHFFFAOYSA-N -1 0 336.163 0.887 10 0 ECAERM Cc1nnnn1[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CF)C(=O)[O-] ZINC000263015590 245298851 /nfs/dbraw/zinc/29/88/51/245298851.db2.gz SQAFGVJSPPKNCS-RYUDHWBXSA-N -1 0 339.302 0.443 10 0 ECAERM COc1ccc([C@@H](NC(=O)Cn2cnnn2)C(=O)[O-])cc1Cl ZINC000263099720 245328235 /nfs/dbraw/zinc/32/82/35/245328235.db2.gz QZSZICMOIWRCPT-LLVKDONJSA-N -1 0 325.712 0.277 10 0 ECAERM Cc1ccccc1OCC(=O)N1CCC2(CC1)NC(=O)C[C@@H]2C(=O)[O-] ZINC000092107996 218121959 /nfs/dbraw/zinc/12/19/59/218121959.db2.gz AZFGLHWXCUPHSB-CYBMUJFWSA-N -1 0 346.383 0.956 10 0 ECAERM CC(=O)N1C[C@H]2CN(C(=O)c3ccncc3)CCC[C@@]2(C(=O)[O-])C1 ZINC000247965105 257672231 /nfs/dbraw/zinc/67/22/31/257672231.db2.gz WZEXMHKDAQBYMW-RHSMWYFYSA-N -1 0 331.372 0.867 10 0 ECAERM CC[C@@H](C)[C@@H](NC(=O)C1CCN(S(=O)(=O)CC)CC1)C(=O)[O-] ZINC000261608348 165215460 /nfs/dbraw/zinc/21/54/60/165215460.db2.gz DJSJNMMGLSLIDA-ZYHUDNBSSA-N -1 0 334.438 0.664 10 0 ECAERM CO[C@H]1C[C@H](C(=O)[O-])N(C(=O)CCNC(=O)c2ccsc2)C1 ZINC000261703999 165229693 /nfs/dbraw/zinc/22/96/93/165229693.db2.gz OMQYLVFZZVQZQZ-WDEREUQCSA-N -1 0 326.374 0.569 10 0 ECAERM COc1ccc(SCC(=O)NCc2cn(CC(=O)[O-])nn2)cc1 ZINC000261857845 165253263 /nfs/dbraw/zinc/25/32/63/165253263.db2.gz KDEMLDIOIBKSFY-UHFFFAOYSA-N -1 0 336.373 0.780 10 0 ECAERM Cn1cc(C(=O)NCC2CCN(C(=O)[C@H]3CC[C@@H]3C(=O)[O-])CC2)cn1 ZINC000262008126 165274026 /nfs/dbraw/zinc/27/40/26/165274026.db2.gz FFJDIVBQGDKEFA-KBPBESRZSA-N -1 0 348.403 0.499 10 0 ECAERM CO[C@H]1C[C@@H](C(=O)[O-])N(C(=O)CCCNC(=O)c2ccsc2)C1 ZINC000262086014 165288138 /nfs/dbraw/zinc/28/81/38/165288138.db2.gz BXSQISVNWVIISQ-RYUDHWBXSA-N -1 0 340.401 0.959 10 0 ECAERM C=C1c2ccccc2C(=O)N1CC(=O)N1C[C@@H](OC)C[C@H]1C(=O)[O-] ZINC000262101974 165290852 /nfs/dbraw/zinc/29/08/52/165290852.db2.gz FNKFMFDQSOJJAX-FZMZJTMJSA-N -1 0 330.340 0.814 10 0 ECAERM C=C1c2ccccc2C(=O)N1CC(=O)N1C[C@@H](OC)C[C@@H]1C(=O)[O-] ZINC000262101985 165291138 /nfs/dbraw/zinc/29/11/38/165291138.db2.gz FNKFMFDQSOJJAX-SMDDNHRTSA-N -1 0 330.340 0.814 10 0 ECAERM CO[C@H]1C[C@H](C(=O)[O-])N(C(=O)c2ccc3c(c2)CCN3C(C)=O)C1 ZINC000262115582 165294179 /nfs/dbraw/zinc/29/41/79/165294179.db2.gz HRJSLMXIJONRLW-DZGCQCFKSA-N -1 0 332.356 0.910 10 0 ECAERM NC(=O)N1CCC[C@@H](C(=O)N2C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C2)C1 ZINC000262135183 165296388 /nfs/dbraw/zinc/29/63/88/165296388.db2.gz GTZJXVIGKMQCCK-IWSPIJDZSA-N -1 0 337.298 0.499 10 0 ECAERM CCOC(=O)c1cccnc1N1CCO[C@H](C[N@H+](C)CC(=O)[O-])C1 ZINC000262155173 165300618 /nfs/dbraw/zinc/30/06/18/165300618.db2.gz RSWICQCJWBYKSP-GFCCVEGCSA-N -1 0 337.376 0.480 10 0 ECAERM CC(C)(C)NC(=O)[C@H]1CSCN1C(=O)[C@@H]1CC[C@H](C(=O)[O-])O1 ZINC000262263972 165317987 /nfs/dbraw/zinc/31/79/87/165317987.db2.gz FITCWJLJPKZFDU-KXUCPTDWSA-N -1 0 330.406 0.435 10 0 ECAERM CCCC[C@@H](NC(=O)[C@H](C)N1C(=O)NC2(CCCC2)C1=O)C(=O)[O-] ZINC000262284142 165322334 /nfs/dbraw/zinc/32/23/34/165322334.db2.gz LVJHXRHZSCCMCR-WDEREUQCSA-N -1 0 339.392 0.999 10 0 ECAERM CC(C)[C@@H](C)NC(=O)[C@@H]1CSCN1C(=O)[C@@H]1CC[C@H](C(=O)[O-])O1 ZINC000262332521 165331813 /nfs/dbraw/zinc/33/18/13/165331813.db2.gz VKZFFALAEUKOKM-NOOOWODRSA-N -1 0 344.433 0.681 10 0 ECAERM CC(=O)NCc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)[O-])C2)cc1 ZINC000262452681 165351718 /nfs/dbraw/zinc/35/17/18/165351718.db2.gz HXEYASSTNUFAHY-CYBMUJFWSA-N -1 0 340.401 0.808 10 0 ECAERM CC(=O)N(CC(=O)[O-])[C@@H]1CCCN(C(=O)c2cn(C)nc2C)CC1 ZINC000262871481 165396429 /nfs/dbraw/zinc/39/64/29/165396429.db2.gz CXPVHXRLKDOJNR-CYBMUJFWSA-N -1 0 336.392 0.656 10 0 ECAERM C[C@@H]1[C@@H](C(=O)[O-])CCN1C(=O)CCN1C(=O)c2ccccc2C1=O ZINC000263060771 165414794 /nfs/dbraw/zinc/41/47/94/165414794.db2.gz OLEWLOKTGGTNNC-MNOVXSKESA-N -1 0 330.340 0.994 10 0 ECAERM O=C([O-])[C@@H]1CN(C(=O)N[C@@H]2CC(=O)N(C3CC3)C2)C[C@H]1C(F)(F)F ZINC000263196653 165422063 /nfs/dbraw/zinc/42/20/63/165422063.db2.gz GZJCCUWXCVJXJC-SZEHBUNVSA-N -1 0 349.309 0.654 10 0 ECAERM C[C@@H](CN(C)C(=O)N[C@@H]1CCCN(c2cccnc2)C1=O)C(=O)[O-] ZINC000263289152 165434212 /nfs/dbraw/zinc/43/42/12/165434212.db2.gz UZGPZRDETFGPND-WCQYABFASA-N -1 0 334.376 0.939 10 0 ECAERM CC[C@H](C)[C@@H](NC(=O)c1cccc(CS(N)(=O)=O)c1)C(=O)[O-] ZINC000262473566 287657926 /nfs/dbraw/zinc/65/79/26/287657926.db2.gz CHMBPOQVFTWYEJ-JOYOIKCWSA-N -1 0 328.390 0.704 10 0 ECAERM Cc1cc2c(cc1S(=O)(=O)N(C)CC(=O)[O-])O[C@H](C)C(=O)N2 ZINC000032918060 436247803 /nfs/dbraw/zinc/24/78/03/436247803.db2.gz RJQPJWGIBBBUDG-MRVPVSSYSA-N -1 0 328.346 0.420 10 0 ECAERM CC(C)NS(=O)(=O)c1ccc2c(c1)N(CC(=O)[O-])C(=O)CO2 ZINC000032917708 436247995 /nfs/dbraw/zinc/24/79/95/436247995.db2.gz BAUDZOWXYOSKPP-UHFFFAOYSA-N -1 0 328.346 0.183 10 0 ECAERM O=C([O-])[C@@H]1Cc2[nH]cnc2CN1C(=O)Cn1[nH]c2ccccc2c1=O ZINC000095498389 436496175 /nfs/dbraw/zinc/49/61/75/436496175.db2.gz YCRCEEFYZPQEGR-ZDUSSCGKSA-N -1 0 341.327 0.091 10 0 ECAERM O=C([O-])C[C@@H](NC(=O)CCN1CCCS1(=O)=O)c1ccccc1 ZINC000262056915 436903627 /nfs/dbraw/zinc/90/36/27/436903627.db2.gz XMTGYECHIJYEQZ-CYBMUJFWSA-N -1 0 340.401 0.744 10 0 ECAERM C[C@@H]1CN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)C[C@H]1C(=O)[O-] ZINC000263195375 436955921 /nfs/dbraw/zinc/95/59/21/436955921.db2.gz WIFYYFZWDGJRDO-VXNVDRBHSA-N -1 0 326.330 0.462 10 0 ECAERM Cn1cc([C@@]2(C)CN(C(=O)c3cnc(C(=O)[O-])cn3)CCO2)cn1 ZINC000263266276 436959116 /nfs/dbraw/zinc/95/91/16/436959116.db2.gz KZVZQFQWYSPXCL-OAHLLOKOSA-N -1 0 331.332 0.296 10 0 ECAERM O=C([O-])[C@@H]1Cn2cnnc2CN1C(=O)c1ccc(Br)o1 ZINC000643853514 440355715 /nfs/dbraw/zinc/35/57/15/440355715.db2.gz BDNSMMBOQXGJPP-LURJTMIESA-N -1 0 341.121 0.743 10 0 ECAERM Cn1cc(N2[C@@H](C(=O)N3CCOC(C)(C)C3)CC[C@H]2C(=O)[O-])cn1 ZINC000630654612 440933002 /nfs/dbraw/zinc/93/30/02/440933002.db2.gz CKINHXRUXLWYLL-OLZOCXBDSA-N -1 0 336.392 0.480 10 0 ECAERM COc1c(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])N2C2CC2)c(C)nn1C ZINC000888102084 586350309 /nfs/dbraw/zinc/35/03/09/586350309.db2.gz ZGZPNHBVZLSZHY-OLZOCXBDSA-N -1 0 336.392 0.433 10 0 ECAERM O=C([O-])[C@@]1(N2CCN(C(=O)c3ccncc3Cl)CC2)CCOC1 ZINC000886096670 590795674 /nfs/dbraw/zinc/79/56/74/590795674.db2.gz IJVZWKGCXRBIKR-OAHLLOKOSA-N -1 0 339.779 0.737 10 0 ECAERM O=C([O-])[C@@H](NC(=O)OCc1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000226810692 609737415 /nfs/dbraw/zinc/73/74/15/609737415.db2.gz NBTRLLWBVLJHKF-RYUDHWBXSA-N -1 0 327.358 0.801 10 0 ECAERM COC(=O)c1ccc(OCCCS(=O)(=O)[O-])cc1C(=O)OC ZINC000038612142 213218015 /nfs/dbraw/zinc/21/80/15/213218015.db2.gz VDYZZJVJTFTYAU-UHFFFAOYSA-N -1 0 332.330 0.917 10 0 ECAERM O=C([O-])CC[C@@H](Cc1ccccc1)NC(=O)N1CCOC[C@H](O)C1 ZINC000263463083 304057739 /nfs/dbraw/zinc/05/77/39/304057739.db2.gz JIFZAHXUWQBTJO-LSDHHAIUSA-N -1 0 336.388 0.865 10 0 ECAERM O=C([O-])CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21 ZINC000006919097 304066896 /nfs/dbraw/zinc/06/68/96/304066896.db2.gz RAJPZDKGUATURC-UHFFFAOYSA-N -1 0 340.357 0.281 10 0 ECAERM O=C([O-])c1ccc2c(c1)[nH]c(=O)n(CCCN1CCCC1=O)c2=O ZINC000070460628 215697075 /nfs/dbraw/zinc/69/70/75/215697075.db2.gz HHGLEENUXJWDRJ-UHFFFAOYSA-N -1 0 331.328 0.401 10 0 ECAERM Cn1c2ccccc2n(CC(=O)N2C[C@H](C(=O)[O-])[C@@H](C3CC3)C2)c1=O ZINC000262644708 245092564 /nfs/dbraw/zinc/09/25/64/245092564.db2.gz IURCNSQVMNGGTC-OLZOCXBDSA-N -1 0 343.383 0.909 10 0 ECAERM 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