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)CNC(=O)CN1CC[NH+](C[C@H](O)CN2CCOCC2)CC1 ZINC000025302895 202129079 /nfs/dbraw/zinc/12/90/79/202129079.db2.gz UDUMAUBTZQXZFI-INIZCTEOSA-N 1 1 342.484 -0.931 50 0 EBAAMO C[C@@H]1CN(C(=O)Cn2nc3ccccn3c2=O)C[C@@H]1[NH+]1CCOCC1 ZINC000076053480 202385691 /nfs/dbraw/zinc/38/56/91/202385691.db2.gz YOFDSLWFGZGUHJ-KGLIPLIRSA-N 1 1 345.403 -0.325 50 0 EBAAMO NC(=O)c1cc([C@H]2CCC[N@H+](CC(=O)NC3CCOCC3)C2)n[nH]1 ZINC000076059566 202387018 /nfs/dbraw/zinc/38/70/18/202387018.db2.gz OKZSMSGTBPVUGT-NSHDSACASA-N 1 1 335.408 -0.017 50 0 EBAAMO NC(=O)c1cc([C@H]2CCC[N@@H+](CC(=O)NC3CCOCC3)C2)n[nH]1 ZINC000076059566 202387023 /nfs/dbraw/zinc/38/70/23/202387023.db2.gz OKZSMSGTBPVUGT-NSHDSACASA-N 1 1 335.408 -0.017 50 0 EBAAMO O=C(CN1C(=O)CNC1=O)N[C@H]1CCC[N@H+](Cc2ccccn2)C1 ZINC000072478650 216256847 /nfs/dbraw/zinc/25/68/47/216256847.db2.gz PVHIMWMNIQEPCH-ZDUSSCGKSA-N 1 1 331.376 -0.286 50 0 EBAAMO O=C(CN1C(=O)CNC1=O)N[C@H]1CCC[N@@H+](Cc2ccccn2)C1 ZINC000072478650 216256850 /nfs/dbraw/zinc/25/68/50/216256850.db2.gz PVHIMWMNIQEPCH-ZDUSSCGKSA-N 1 1 331.376 -0.286 50 0 EBAAMO C[NH+](C)[C@@H](C(=O)NCCNS(C)(=O)=O)c1ccc2c(c1)OCO2 ZINC000244575000 243042584 /nfs/dbraw/zinc/04/25/84/243042584.db2.gz CUYUXKVUJLJZQW-CYBMUJFWSA-N 1 1 343.405 -0.317 50 0 EBAAMO CN1CCC2(CC1)CN(C(=O)C[C@@H]1NC(=O)NC1=O)CCC[N@H+]2C ZINC000071315554 203091629 /nfs/dbraw/zinc/09/16/29/203091629.db2.gz WNNJIQRUUOZWCC-LBPRGKRZSA-N 1 1 337.424 -0.787 50 0 EBAAMO CN1CCCN(C(=O)C[C@@H]2NC(=O)NC2=O)CC12CC[NH+](C)CC2 ZINC000071315554 203091631 /nfs/dbraw/zinc/09/16/31/203091631.db2.gz WNNJIQRUUOZWCC-LBPRGKRZSA-N 1 1 337.424 -0.787 50 0 EBAAMO CCOC[C@H](O)C[NH+]1CCN(C(=O)[C@@H]2CC(=O)N(CC)C2)CC1 ZINC000071881993 203135249 /nfs/dbraw/zinc/13/52/49/203135249.db2.gz KYGOTPDHAFBJOM-ZIAGYGMSSA-N 1 1 327.425 -0.604 50 0 EBAAMO CC(C)(O)C[NH+]1CCN(C(=O)c2csc(S(N)(=O)=O)c2)CC1 ZINC000071881831 203135303 /nfs/dbraw/zinc/13/53/03/203135303.db2.gz WMXZMDOCICCBHG-UHFFFAOYSA-N 1 1 347.462 -0.076 50 0 EBAAMO CCOC[C@@H](O)C[NH+]1CCN(C(=O)CN2CSCC2=O)CC1 ZINC000071881930 203135557 /nfs/dbraw/zinc/13/55/57/203135557.db2.gz HPGVKRUWNGLKSF-LBPRGKRZSA-N 1 1 331.438 -0.939 50 0 EBAAMO O=C(CCn1cnnn1)N1CC[NH2+]C[C@H]1C(=O)Nc1ccc(F)cc1 ZINC000072120682 203163355 /nfs/dbraw/zinc/16/33/55/203163355.db2.gz STPKIAKSDISCEX-ZDUSSCGKSA-N 1 1 347.354 -0.359 50 0 EBAAMO CCNc1ncc(C(=O)N2CC[NH2+]C[C@@H]2C(=O)N2CCCC2)cn1 ZINC000072164123 203178333 /nfs/dbraw/zinc/17/83/33/203178333.db2.gz JXWIWEZMTYHPOE-CYBMUJFWSA-N 1 1 332.408 -0.055 50 0 EBAAMO Cc1ccnn1CCC(=O)N1CC[NH2+]C[C@@H]1C(=O)N1CCOCC1 ZINC000072165355 203179480 /nfs/dbraw/zinc/17/94/80/203179480.db2.gz SKWUDTGIPGBXFB-CQSZACIVSA-N 1 1 335.408 -0.759 50 0 EBAAMO Cn1c(CN2CCC(O)CC2)nnc1[C@H]1CCC[N@H+](CC(N)=O)C1 ZINC000072436645 203223997 /nfs/dbraw/zinc/22/39/97/203223997.db2.gz AUAHXKVRZQFFBL-LBPRGKRZSA-N 1 1 336.440 -0.564 50 0 EBAAMO Cn1c(CN2CCC(O)CC2)nnc1[C@H]1CCC[N@@H+](CC(N)=O)C1 ZINC000072436645 203223999 /nfs/dbraw/zinc/22/39/99/203223999.db2.gz AUAHXKVRZQFFBL-LBPRGKRZSA-N 1 1 336.440 -0.564 50 0 EBAAMO Cn1ncc(N2CCO[C@H](CCNc3nc(N)cc[nH+]3)C2)cc1=O ZINC000077439044 203388761 /nfs/dbraw/zinc/38/87/61/203388761.db2.gz MCQIVMXBYWVHKW-GFCCVEGCSA-N 1 1 331.380 -0.140 50 0 EBAAMO CN(C)CCNS(=O)(=O)c1ccc(NCC[NH3+])c2nonc21 ZINC000086003239 203547974 /nfs/dbraw/zinc/54/79/74/203547974.db2.gz QKTBJERNSIEPPM-UHFFFAOYSA-N 1 1 328.398 -0.567 50 0 EBAAMO C[C@@H]1C[C@H](C)C[N@H+](CCCCNC(=O)NC(C(N)=O)C(N)=O)C1 ZINC000045441020 204323281 /nfs/dbraw/zinc/32/32/81/204323281.db2.gz QXINEPNIGYZLPX-PHIMTYICSA-N 1 1 327.429 -0.617 50 0 EBAAMO CC(=O)N1CCC[N@H+]([C@@H]2CN(CCS(N)(=O)=O)C[C@@H]2C)CC1 ZINC000229918576 375963236 /nfs/dbraw/zinc/96/32/36/375963236.db2.gz WLPDLCIRVCYQAH-GXTWGEPZSA-N 1 1 332.470 -0.851 50 0 EBAAMO CC(=O)N1CCCN([C@@H]2C[N@@H+](CCS(N)(=O)=O)C[C@@H]2C)CC1 ZINC000229918576 375963242 /nfs/dbraw/zinc/96/32/42/375963242.db2.gz WLPDLCIRVCYQAH-GXTWGEPZSA-N 1 1 332.470 -0.851 50 0 EBAAMO CC(=O)N1CCCN([C@@H]2C[N@H+](CCS(N)(=O)=O)C[C@@H]2C)CC1 ZINC000229918576 375963251 /nfs/dbraw/zinc/96/32/51/375963251.db2.gz WLPDLCIRVCYQAH-GXTWGEPZSA-N 1 1 332.470 -0.851 50 0 EBAAMO Cc1[nH+]ccn1-c1ccc(CNC(=O)C[C@H]2NC(=O)NC2=O)cn1 ZINC000097915089 376066631 /nfs/dbraw/zinc/06/66/31/376066631.db2.gz KYHIUNVTUFKTQI-LLVKDONJSA-N 1 1 328.332 -0.210 50 0 EBAAMO Cc1nn2cc(CNC(=O)[C@H]3CCC[N@@H+](CC(N)=O)C3)nc2s1 ZINC000055089293 376164022 /nfs/dbraw/zinc/16/40/22/376164022.db2.gz WLJDPSZAEWSZPU-JTQLQIEISA-N 1 1 336.421 -0.087 50 0 EBAAMO Cc1[nH+]ccn1-c1cc(CNC(=O)C[C@H]2NC(=O)NC2=O)ccn1 ZINC000058297144 376181873 /nfs/dbraw/zinc/18/18/73/376181873.db2.gz BJNVPKBRLWGBPZ-LLVKDONJSA-N 1 1 328.332 -0.210 50 0 EBAAMO CN1C[C@H]2C[NH2+]C[C@@]2(C(=O)NCc2nc(-c3cccnc3)no2)C1 ZINC000065534387 376227268 /nfs/dbraw/zinc/22/72/68/376227268.db2.gz FCDHMGBVPRCQKS-MLGOLLRUSA-N 1 1 328.376 -0.101 50 0 EBAAMO CCNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)CCN1C[C@@H](C)O[C@@H](C)C1 ZINC000067819098 376249588 /nfs/dbraw/zinc/24/95/88/376249588.db2.gz NFULKMKMUZLCJQ-CRWXNKLISA-N 1 1 326.441 -0.450 50 0 EBAAMO CCn1cc(S(=O)(=O)N[C@H]2C[C@H]3C[N@H+](C)CCN3C2)c(C)n1 ZINC000067790628 376250749 /nfs/dbraw/zinc/25/07/49/376250749.db2.gz BFIXAYQHALEPCK-STQMWFEESA-N 1 1 327.454 -0.122 50 0 EBAAMO CCn1cc(S(=O)(=O)N[C@H]2C[C@H]3C[N@@H+](C)CCN3C2)c(C)n1 ZINC000067790628 376250756 /nfs/dbraw/zinc/25/07/56/376250756.db2.gz BFIXAYQHALEPCK-STQMWFEESA-N 1 1 327.454 -0.122 50 0 EBAAMO CCn1cc(S(=O)(=O)N[C@H]2C[C@H]3CN(C)CC[N@@H+]3C2)c(C)n1 ZINC000067790628 376250761 /nfs/dbraw/zinc/25/07/61/376250761.db2.gz BFIXAYQHALEPCK-STQMWFEESA-N 1 1 327.454 -0.122 50 0 EBAAMO CCn1cc(S(=O)(=O)N[C@H]2C[C@H]3CN(C)CC[N@H+]3C2)c(C)n1 ZINC000067790628 376250766 /nfs/dbraw/zinc/25/07/66/376250766.db2.gz BFIXAYQHALEPCK-STQMWFEESA-N 1 1 327.454 -0.122 50 0 EBAAMO O=C([O-])[C@@]12C[NH2+]C[C@@H]1CN(c1nc(N3CCC(O)CC3)cc[nH+]1)C2 ZINC000091604093 376443783 /nfs/dbraw/zinc/44/37/83/376443783.db2.gz AEMKISUYDSRYDW-BDJLRTHQSA-N 1 1 333.392 -0.452 50 0 EBAAMO CN(CCC(=O)N[C@H]1C[N@@H+](CCO)C[C@@H]1C1CC1)S(C)(=O)=O ZINC000091603697 376444217 /nfs/dbraw/zinc/44/42/17/376444217.db2.gz IFPPEKZNZSOBQI-OLZOCXBDSA-N 1 1 333.454 -0.913 50 0 EBAAMO Cn1cccc(C(=O)N2C[C@@H](CO)C[C@H](C[NH+]3CCOCC3)C2)c1=O ZINC000091593573 376444433 /nfs/dbraw/zinc/44/44/33/376444433.db2.gz YOIZRRDWQULNRB-CABCVRRESA-N 1 1 349.431 -0.212 50 0 EBAAMO C[NH+]1CCN(c2cc(N3CC[C@@]4(C3)CCCNC4=O)nc(N)n2)CC1 ZINC000092002700 376449229 /nfs/dbraw/zinc/44/92/29/376449229.db2.gz AISIOMMMQHGVPU-QGZVFWFLSA-N 1 1 345.451 -0.083 50 0 EBAAMO Nc1cc[nH+]c(N2CCN(C(=O)Cc3cccnc3)C[C@@H](O)C2)n1 ZINC000097759453 376522808 /nfs/dbraw/zinc/52/28/08/376522808.db2.gz OMXHLZIKOGIZOY-CYBMUJFWSA-N 1 1 328.376 -0.294 50 0 EBAAMO CCOCC[N@@H+]1CCN(CC(=O)N[C@H]2CCCCNC2=O)C[C@@H]1C ZINC000252475357 377007537 /nfs/dbraw/zinc/00/75/37/377007537.db2.gz YZSMGDHLTDNHNQ-GJZGRUSLSA-N 1 1 340.468 -0.186 50 0 EBAAMO CCOCC[N@H+]1CCN(CC(=O)N[C@H]2CCCCNC2=O)C[C@@H]1C ZINC000252475357 377007545 /nfs/dbraw/zinc/00/75/45/377007545.db2.gz YZSMGDHLTDNHNQ-GJZGRUSLSA-N 1 1 340.468 -0.186 50 0 EBAAMO CCN1CCN(CC(=O)NCCC[N@@H+]2CCCC[C@@H]2CO)CC1 ZINC000584891951 379121562 /nfs/dbraw/zinc/12/15/62/379121562.db2.gz ZLYZGMUTMDDPRH-MRXNPFEDSA-N 1 1 326.485 -0.023 50 0 EBAAMO CCN1CCN(CC(=O)NCCC[N@H+]2CCCC[C@@H]2CO)CC1 ZINC000584891951 379121572 /nfs/dbraw/zinc/12/15/72/379121572.db2.gz ZLYZGMUTMDDPRH-MRXNPFEDSA-N 1 1 326.485 -0.023 50 0 EBAAMO Cc1cc(C)n(C[C@@H]2C[N@H+](C[C@@H](O)CN3CCOCC3)CCO2)n1 ZINC000106666386 379142613 /nfs/dbraw/zinc/14/26/13/379142613.db2.gz ZHVONEBLJFBTEA-IRXDYDNUSA-N 1 1 338.452 -0.106 50 0 EBAAMO Cc1cc(C)n(C[C@@H]2C[N@@H+](C[C@@H](O)CN3CCOCC3)CCO2)n1 ZINC000106666386 379142624 /nfs/dbraw/zinc/14/26/24/379142624.db2.gz ZHVONEBLJFBTEA-IRXDYDNUSA-N 1 1 338.452 -0.106 50 0 EBAAMO NC(=O)[C@@H]1CCC[N@@H+](CC(=O)N2CCN(c3ncccn3)CC2)C1 ZINC000007448191 379151917 /nfs/dbraw/zinc/15/19/17/379151917.db2.gz XTLFKJAGEYZALE-CYBMUJFWSA-N 1 1 332.408 -0.678 50 0 EBAAMO O[C@H](COC[C@H]1CCCO1)C[N@@H+]1CCO[C@H](Cn2cncn2)C1 ZINC000253615661 379193632 /nfs/dbraw/zinc/19/36/32/379193632.db2.gz ABPSRJXFUACCJV-ZNMIVQPWSA-N 1 1 326.397 -0.465 50 0 EBAAMO O[C@H](COC[C@H]1CCCO1)C[N@H+]1CCO[C@H](Cn2cncn2)C1 ZINC000253615661 379193638 /nfs/dbraw/zinc/19/36/38/379193638.db2.gz ABPSRJXFUACCJV-ZNMIVQPWSA-N 1 1 326.397 -0.465 50 0 EBAAMO CC(=O)N1CCCN([C@H]2C[N@H+](CCCS(N)(=O)=O)C[C@@H]2C)CC1 ZINC000089937248 379751222 /nfs/dbraw/zinc/75/12/22/379751222.db2.gz UXRYYPBARRHLCB-ZFWWWQNUSA-N 1 1 346.497 -0.461 50 0 EBAAMO CC(=O)N1CCC[N@@H+]([C@H]2CN(CCCS(N)(=O)=O)C[C@@H]2C)CC1 ZINC000089937248 379751228 /nfs/dbraw/zinc/75/12/28/379751228.db2.gz UXRYYPBARRHLCB-ZFWWWQNUSA-N 1 1 346.497 -0.461 50 0 EBAAMO CC(=O)N1CCC[N@H+]([C@H]2CN(CCCS(N)(=O)=O)C[C@@H]2C)CC1 ZINC000089937248 379751234 /nfs/dbraw/zinc/75/12/34/379751234.db2.gz UXRYYPBARRHLCB-ZFWWWQNUSA-N 1 1 346.497 -0.461 50 0 EBAAMO CCOCC[N@@H+]1CCN(CC(=O)N[C@@H]2CCCCNC2=O)C[C@H]1C ZINC000252475358 379812852 /nfs/dbraw/zinc/81/28/52/379812852.db2.gz YZSMGDHLTDNHNQ-HUUCEWRRSA-N 1 1 340.468 -0.186 50 0 EBAAMO CCOCC[N@H+]1CCN(CC(=O)N[C@@H]2CCCCNC2=O)C[C@H]1C ZINC000252475358 379812860 /nfs/dbraw/zinc/81/28/60/379812860.db2.gz YZSMGDHLTDNHNQ-HUUCEWRRSA-N 1 1 340.468 -0.186 50 0 EBAAMO CCS(=O)(=O)NCC[N@@H+]1CCCN(c2nccc(OC)n2)CC1 ZINC000068818919 379897323 /nfs/dbraw/zinc/89/73/23/379897323.db2.gz RTBQYMFVHXGIFU-UHFFFAOYSA-N 1 1 343.453 -0.063 50 0 EBAAMO CCS(=O)(=O)NCC[N@H+]1CCCN(c2nccc(OC)n2)CC1 ZINC000068818919 379897328 /nfs/dbraw/zinc/89/73/28/379897328.db2.gz RTBQYMFVHXGIFU-UHFFFAOYSA-N 1 1 343.453 -0.063 50 0 EBAAMO CS(=O)(=O)N1CCN(C(=O)N[C@@H]2CC[N@H+]3CCCC[C@H]23)CC1 ZINC000047105478 381445274 /nfs/dbraw/zinc/44/52/74/381445274.db2.gz VBJNFXUSCMLFCK-CHWSQXEVSA-N 1 1 330.454 -0.100 50 0 EBAAMO C[N@H+]1CC2(C[C@@H]1C(=O)N1CCOCC1)CCN(S(C)(=O)=O)CC2 ZINC000169787105 382132975 /nfs/dbraw/zinc/13/29/75/382132975.db2.gz IDRANIYQRJAPAW-CYBMUJFWSA-N 1 1 345.465 -0.409 50 0 EBAAMO Cc1nc(N2CC[NH+](C)CC2)ncc1C(=O)N[C@H](C)Cn1cncn1 ZINC000299761327 258078072 /nfs/dbraw/zinc/07/80/72/258078072.db2.gz VBVQKXYYUFNDPD-GFCCVEGCSA-N 1 1 344.423 -0.053 50 0 EBAAMO O=C([C@@H]1CCCCn2nnnc21)N1CCC2(CC1)[NH2+]CCNC2=O ZINC000067694915 304329274 /nfs/dbraw/zinc/32/92/74/304329274.db2.gz PVZGBNFVRZBBER-LLVKDONJSA-N 1 1 333.396 -0.979 50 0 EBAAMO CC(C)NS(=O)(=O)N1CC[NH+](C[C@H](O)Cn2cccn2)CC1 ZINC000330491882 155274853 /nfs/dbraw/zinc/27/48/53/155274853.db2.gz PWELVCIPFXPLBA-ZDUSSCGKSA-N 1 1 331.442 -0.896 50 0 EBAAMO CN1N=C(C(=O)NC[C@H]([C@H]2CCOC2)[NH+]2CCOCC2)CCC1=O ZINC000044911368 419219641 /nfs/dbraw/zinc/21/96/41/419219641.db2.gz FOCVUSUMFISREE-GXTWGEPZSA-N 1 1 338.408 -0.552 50 0 EBAAMO NC(=O)[C@@H]1CC[N@@H+](CC(=O)NCCc2ccc3c(c2)OCCO3)C1 ZINC000048035741 419230934 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