smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cc(CN2CCC[C@H](N3CC[NH2+]CC3=O)C2)c([N+](=O)[O-])n1 ZINC000603427705 382640334 /nfs/dbraw/zinc/64/03/34/382640334.db2.gz DKOQUHVPQNNWLI-LBPRGKRZSA-N 2 1 322.369 -0.276 20 5 DBBDMP O=[N+]([O-])c1cnn(C[C@@H](O)C[N@H+]2CC[C@H](N3CC[NH2+]CC3)C2)c1 ZINC001333530115 808072249 /nfs/dbraw/zinc/07/22/49/808072249.db2.gz SFRLGKGYCZKRJB-JSGCOSHPSA-N 2 1 324.385 -0.868 20 5 DBBDMP O=[N+]([O-])c1cnn(C[C@H](O)C[N@H+]2CC[C@@H](N3CC[NH2+]CC3)C2)c1 ZINC001333530117 808072531 /nfs/dbraw/zinc/07/25/31/808072531.db2.gz SFRLGKGYCZKRJB-TZMCWYRMSA-N 2 1 324.385 -0.868 20 5 DBBDMP CC[N@H+](C)CCC(=O)NCC[NH2+]Cc1c([N+](=O)[O-])ncn1C ZINC001146719280 831291974 /nfs/dbraw/zinc/29/19/74/831291974.db2.gz OCYZQVALACTHQY-UHFFFAOYSA-N 2 1 312.374 -0.124 20 5 DBBDMP CC[N@@H+](C)CCC(=O)NCC[NH2+]Cc1c([N+](=O)[O-])ncn1C ZINC001146719280 831291979 /nfs/dbraw/zinc/29/19/79/831291979.db2.gz OCYZQVALACTHQY-UHFFFAOYSA-N 2 1 312.374 -0.124 20 5 DBBDMP C[NH+](C)/C=C/c1cc(-n2nnc(CC[NH3+])n2)ncc1[N+](=O)[O-] ZINC001156989550 832013457 /nfs/dbraw/zinc/01/34/57/832013457.db2.gz ZQMNTFYTKODOKT-GQCTYLIASA-N 2 1 304.314 -0.001 20 5 DBBDMP CCC[N@H+](C)CC(=O)NCC[NH2+]Cc1c([N+](=O)[O-])ncn1C ZINC001148638959 831467205 /nfs/dbraw/zinc/46/72/05/831467205.db2.gz VGPXCBMIBONJSX-UHFFFAOYSA-N 2 1 312.374 -0.124 20 5 DBBDMP CCC[N@@H+](C)CC(=O)NCC[NH2+]Cc1c([N+](=O)[O-])ncn1C ZINC001148638959 831467211 /nfs/dbraw/zinc/46/72/11/831467211.db2.gz VGPXCBMIBONJSX-UHFFFAOYSA-N 2 1 312.374 -0.124 20 5 DBBDMP O=C1C[C@H]2[NH2+]CC[C@]2(Nc2ncc([N+](=O)[O-])c(C3C[NH2+]C3)n2)N1 ZINC001155579250 831941079 /nfs/dbraw/zinc/94/10/79/831941079.db2.gz DTVQPFMBDINCJF-NOZJJQNGSA-N 2 1 319.325 -0.938 20 5 DBBDMP N[C@@H](CCC[NH3+])Nc1ncnc(N2CC[NH2+]CC2)c1[N+](=O)[O-] ZINC001159780319 832843787 /nfs/dbraw/zinc/84/37/87/832843787.db2.gz XOMZTJNLKRVUPP-SECBINFHSA-N 2 1 310.362 -0.770 20 5 DBBDMP O=[N+]([O-])c1cnn(C[C@@H](O)C[NH2+][C@H]2CCc3c[nH+]cn3C2)c1 ZINC001262558976 834960092 /nfs/dbraw/zinc/96/00/92/834960092.db2.gz VLSRSFMDKRWUCT-GWCFXTLKSA-N 2 1 306.326 -0.047 20 5 DBBDMP Cn1cc(CN2CCC[C@@H](N3CC[NH2+]CC3=O)C2)c([N+](=O)[O-])n1 ZINC000603427695 382640504 /nfs/dbraw/zinc/64/05/04/382640504.db2.gz DKOQUHVPQNNWLI-GFCCVEGCSA-N 2 1 322.369 -0.276 20 5 DBBDMP Cn1cnc([N+](=O)[O-])c1C[N@@H+]1CCC[C@H](C(=O)NCC[NH3+])C1 ZINC000430651754 266009051 /nfs/dbraw/zinc/00/90/51/266009051.db2.gz MBDSOVMGKWMQHV-JTQLQIEISA-N 2 1 310.358 -0.385 20 5 DBBDMP Cn1cnc([N+](=O)[O-])c1C[N@H+]1CCC[C@H](C(=O)NCC[NH3+])C1 ZINC000430651754 266009055 /nfs/dbraw/zinc/00/90/55/266009055.db2.gz MBDSOVMGKWMQHV-JTQLQIEISA-N 2 1 310.358 -0.385 20 5 DBBDMP O=[N+]([O-])c1cnn(C[C@H](O)C[N@H+]2CC[C@H](N3CC[NH2+]CC3)C2)c1 ZINC001333530114 808072077 /nfs/dbraw/zinc/07/20/77/808072077.db2.gz SFRLGKGYCZKRJB-GXTWGEPZSA-N 2 1 324.385 -0.868 20 5 DBBDMP O=C1C[C@@H]2[NH2+]CC[C@]2(Nc2ncnc(C3C[NH2+]C3)c2[N+](=O)[O-])N1 ZINC001163243786 833142095 /nfs/dbraw/zinc/14/20/95/833142095.db2.gz XEGZWOKFXGNGHH-ISVAXAHUSA-N 2 1 319.325 -0.938 20 5 DBBDMP C[NH+]1CC2(CN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])C2)C1 ZINC001158864675 832142005 /nfs/dbraw/zinc/14/20/05/832142005.db2.gz XUFJOYSNLMXVMP-UHFFFAOYSA-N 2 1 319.369 -0.454 20 5 DBBDMP CC[C@]([NH3+])(CO)Nc1ncnc(N2CC[NH2+]CC2)c1[N+](=O)[O-] ZINC001159744724 832838546 /nfs/dbraw/zinc/83/85/46/832838546.db2.gz ZRXSLNOEEYTPNL-GFCCVEGCSA-N 2 1 311.346 -0.736 20 5 DBBDMP CN(C)CC(=O)N1CCN(CCn2ccc([N+](=O)[O-])n2)CC1 ZINC000177023812 375504141 /nfs/dbraw/zinc/50/41/41/375504141.db2.gz TYCXQQXWVRYTFR-UHFFFAOYSA-N 2 1 310.358 -0.503 20 5 DBBDMP O=[N+]([O-])c1cnn(C[C@@H](O)C[N@H+]2CC[C@@H](N3CC[NH2+]CC3)C2)c1 ZINC001333530116 808071958 /nfs/dbraw/zinc/07/19/58/808071958.db2.gz SFRLGKGYCZKRJB-OCCSQVGLSA-N 2 1 324.385 -0.868 20 5 DBBDMP N[C@H](CCC[NH3+])Nc1ncnc(N2CC[NH2+]CC2)c1[N+](=O)[O-] ZINC001159780320 832843683 /nfs/dbraw/zinc/84/36/83/832843683.db2.gz XOMZTJNLKRVUPP-VIFPVBQESA-N 2 1 310.362 -0.770 20 5 DBBDMP O=[N+]([O-])c1cnn(C[C@H](O)C[NH2+][C@H]2CCc3c[nH+]cn3C2)c1 ZINC001262558977 834960629 /nfs/dbraw/zinc/96/06/29/834960629.db2.gz VLSRSFMDKRWUCT-GXFFZTMASA-N 2 1 306.326 -0.047 20 5 DBBDMP C[NH+]1CCN(CCCOC(=O)C[C@@H](O)C[N+](C)(C)C)CC1 ZINC001206591927 835405080 /nfs/dbraw/zinc/40/50/80/835405080.db2.gz YBVDMZMZCIMRGL-CQSZACIVSA-N 2 1 302.439 -0.376 20 5 DBBDMP CC(C)[N@H+](C)CC(=O)NCC[NH2+]Cc1c([N+](=O)[O-])ncn1C ZINC001152439590 831750259 /nfs/dbraw/zinc/75/02/59/831750259.db2.gz OKNDFBQKOXRHSO-UHFFFAOYSA-N 2 1 312.374 -0.126 20 5 DBBDMP CC(C)[N@@H+](C)CC(=O)NCC[NH2+]Cc1c([N+](=O)[O-])ncn1C ZINC001152439590 831750267 /nfs/dbraw/zinc/75/02/67/831750267.db2.gz OKNDFBQKOXRHSO-UHFFFAOYSA-N 2 1 312.374 -0.126 20 5 DBBDMP O=[N+]([O-])c1cnn(C[C@H](O)C[NH2+][C@@H]2CCc3c[nH+]cn3C2)c1 ZINC001262558979 834960657 /nfs/dbraw/zinc/96/06/57/834960657.db2.gz VLSRSFMDKRWUCT-ZWNOBZJWSA-N 2 1 306.326 -0.047 20 5 DBBDMP Cn1cnc([N+](=O)[O-])c1C[N@@H+]1CCC[C@@H](C(=O)NCC[NH3+])C1 ZINC000430651758 266009378 /nfs/dbraw/zinc/00/93/78/266009378.db2.gz MBDSOVMGKWMQHV-SNVBAGLBSA-N 2 1 310.358 -0.385 20 5 DBBDMP Cn1cnc([N+](=O)[O-])c1C[N@H+]1CCC[C@@H](C(=O)NCC[NH3+])C1 ZINC000430651758 266009382 /nfs/dbraw/zinc/00/93/82/266009382.db2.gz MBDSOVMGKWMQHV-SNVBAGLBSA-N 2 1 310.358 -0.385 20 5 DBBDMP C[N@H+]1CCO[C@H]2CN(c3ncc([N+](=O)[O-])c(C4C[NH2+]C4)n3)C[C@H]21 ZINC001164669519 719489669 /nfs/dbraw/zinc/48/96/69/719489669.db2.gz VGOUDJQGHNAETQ-NEPJUHHUSA-N 2 1 320.353 -0.409 20 5 DBBDMP O=C1C[C@@H]2[NH2+]CC[C@@]2(Nc2ncnc(C3C[NH2+]C3)c2[N+](=O)[O-])N1 ZINC001163243788 833142045 /nfs/dbraw/zinc/14/20/45/833142045.db2.gz XEGZWOKFXGNGHH-SDBXPKJASA-N 2 1 319.325 -0.938 20 5 DBBDMP N=C(NCCCC[NH3+])Nc1ncnc(C2C[NH2+]C2)c1[N+](=O)[O-] ZINC001167881284 833312444 /nfs/dbraw/zinc/31/24/44/833312444.db2.gz ZRILMYNUXBPHLX-UHFFFAOYSA-N 2 1 308.346 -0.253 20 5 DBBDMP COC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N[C@@H]1CC[C@@H](C[N+](=O)[O-])C1 ZINC001168972572 833332091 /nfs/dbraw/zinc/33/20/91/833332091.db2.gz NKYIJDAWJZCWJG-MXWKQRLJSA-N 2 1 315.374 -0.174 20 5 DBBDMP [NH3+]CCCNC(=O)C[N@@H+](CCC[NH3+])[C@H]1CC[C@H](C[N+](=O)[O-])C1 ZINC001246926416 834462956 /nfs/dbraw/zinc/46/29/56/834462956.db2.gz SLXLSICSKRBFKS-STQMWFEESA-N 3 1 315.418 -0.452 20 5 DBBDMP [NH3+]CCCNC(=O)CN(CCC[NH3+])[C@H]1CC[C@H](C[N+](=O)[O-])C1 ZINC001246926416 834462960 /nfs/dbraw/zinc/46/29/60/834462960.db2.gz SLXLSICSKRBFKS-STQMWFEESA-N 2 1 315.418 -0.452 20 5 DBBDMP [NH3+]CCNC(=O)[C@@H]1CCC[N@@H+](CCn2cc([N+](=O)[O-])cn2)C1 ZINC000430630523 266009181 /nfs/dbraw/zinc/00/91/81/266009181.db2.gz SGMLIMIGJKQLTJ-LLVKDONJSA-N 2 1 310.358 -0.422 20 5 DBBDMP CC[C@@]([NH3+])(CO)Nc1ncnc(N2CC[NH2+]CC2)c1[N+](=O)[O-] ZINC001159744725 832839278 /nfs/dbraw/zinc/83/92/78/832839278.db2.gz ZRXSLNOEEYTPNL-LBPRGKRZSA-N 2 1 311.346 -0.736 20 5 DBBDMP CC[NH+](CC)CC(=O)NCC[NH2+]Cc1c([N+](=O)[O-])ncn1C ZINC001135507898 831079304 /nfs/dbraw/zinc/07/93/04/831079304.db2.gz AXQBZEQHBYBIEA-UHFFFAOYSA-N 2 1 312.374 -0.124 20 5 DBBDMP C[N@H+]1CC[C@H](Nc2ncnc(N3CC[NH2+]CC3)c2[N+](=O)[O-])C1 ZINC001156580277 831991553 /nfs/dbraw/zinc/99/15/53/831991553.db2.gz KKRZEDKQWFUENM-JTQLQIEISA-N 2 1 307.358 -0.090 20 5 DBBDMP N=c1cc(C[NH3+])ncn1-c1ncc([N+](=O)[O-])c(C2C[NH2+]C2)n1 ZINC001156628504 831993337 /nfs/dbraw/zinc/99/33/37/831993337.db2.gz WJSHPWNFADVKBX-UHFFFAOYSA-N 2 1 302.298 -0.805 20 5 DBBDMP [NH2+]=C(NCCCC[NH3+])Nc1ncc([N+](=O)[O-])c(C2C[NH2+]C2)n1 ZINC001157101468 832021490 /nfs/dbraw/zinc/02/14/90/832021490.db2.gz IHFABTJWMVVRQC-UHFFFAOYSA-N 3 1 308.346 -0.253 20 5 DBBDMP [NH3+]CCCNC(=O)C[N@@H+](CCC[NH3+])[C@@H]1CC[C@@H](C[N+](=O)[O-])C1 ZINC001246926397 834463080 /nfs/dbraw/zinc/46/30/80/834463080.db2.gz SLXLSICSKRBFKS-CHWSQXEVSA-N 3 1 315.418 -0.452 20 5 DBBDMP [NH3+]CCCNC(=O)CN(CCC[NH3+])[C@@H]1CC[C@@H](C[N+](=O)[O-])C1 ZINC001246926397 834463082 /nfs/dbraw/zinc/46/30/82/834463082.db2.gz SLXLSICSKRBFKS-CHWSQXEVSA-N 2 1 315.418 -0.452 20 5 DBBDMP [NH3+]CCNC(=O)[C@@H]1CCC[N@@H+](CCn2ccc([N+](=O)[O-])n2)C1 ZINC000430621753 266010250 /nfs/dbraw/zinc/01/02/50/266010250.db2.gz DFRWVRBMXCZVLK-LLVKDONJSA-N 2 1 310.358 -0.422 20 5 DBBDMP C[N@H+]1CCO[C@@H]2CN(c3ncc([N+](=O)[O-])c(C4C[NH2+]C4)n3)C[C@@H]21 ZINC001164669521 719489622 /nfs/dbraw/zinc/48/96/22/719489622.db2.gz VGOUDJQGHNAETQ-NWDGAFQWSA-N 2 1 320.353 -0.409 20 5 DBBDMP COC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N[C@@H]1CC[C@H](C[N+](=O)[O-])C1 ZINC001168972567 833332128 /nfs/dbraw/zinc/33/21/28/833332128.db2.gz NKYIJDAWJZCWJG-AXFHLTTASA-N 2 1 315.374 -0.174 20 5 DBBDMP Cn1cnc([N+](=O)[O-])c1C[NH2+]CCNC(=O)C1CC[NH+](C)CC1 ZINC001133285759 830763492 /nfs/dbraw/zinc/76/34/92/830763492.db2.gz HOAXHWHTYDECMU-UHFFFAOYSA-N 2 1 324.385 -0.124 20 5 DBBDMP C[N@H+]1CCO[C@@H]2CN(c3ncc([N+](=O)[O-])c(C4C[NH2+]C4)n3)C[C@H]21 ZINC001164669529 719490176 /nfs/dbraw/zinc/49/01/76/719490176.db2.gz VGOUDJQGHNAETQ-VXGBXAGGSA-N 2 1 320.353 -0.409 20 5 DBBDMP O=C1C[C@H]2[NH2+]CC[C@@]2(Nc2ncc([N+](=O)[O-])c(C3C[NH2+]C3)n2)N1 ZINC001155579251 831940586 /nfs/dbraw/zinc/94/05/86/831940586.db2.gz DTVQPFMBDINCJF-RNCFNFMXSA-N 2 1 319.325 -0.938 20 5 DBBDMP [NH3+]CCNC(=O)[C@H]1CCC[N@@H+](CCn2ccc([N+](=O)[O-])n2)C1 ZINC000430621754 266009707 /nfs/dbraw/zinc/00/97/07/266009707.db2.gz DFRWVRBMXCZVLK-NSHDSACASA-N 2 1 310.358 -0.422 20 5 DBBDMP O=C1C[C@H]2[NH2+]CC[C@@]2(Nc2ncnc(C3C[NH2+]C3)c2[N+](=O)[O-])N1 ZINC001163243787 833142124 /nfs/dbraw/zinc/14/21/24/833142124.db2.gz XEGZWOKFXGNGHH-OQPBUACISA-N 2 1 319.325 -0.938 20 5 DBBDMP COC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N[C@H]1CC[C@H](C[N+](=O)[O-])C1 ZINC001168972570 833332114 /nfs/dbraw/zinc/33/21/14/833332114.db2.gz NKYIJDAWJZCWJG-DCAQKATOSA-N 2 1 315.374 -0.174 20 5 DBBDMP Cn1cnc([N+](=O)[O-])c1C[NH2+]CCNC(=O)C1(C[NH+](C)C)CC1 ZINC001132993445 830727639 /nfs/dbraw/zinc/72/76/39/830727639.db2.gz URSOJSADHOCKHC-UHFFFAOYSA-N 2 1 324.385 -0.124 20 5 DBBDMP Cn1cnc([N+](=O)[O-])c1C[NH2+]CCNC(=O)C12CC[NH+](CC1)C2 ZINC001147971252 831420732 /nfs/dbraw/zinc/42/07/32/831420732.db2.gz XYFPSOSLILTJRU-UHFFFAOYSA-N 2 1 322.369 -0.370 20 5 DBBDMP O=C1C[C@@H]2[NH2+]CC[C@@]2(Nc2ncc([N+](=O)[O-])c(C3C[NH2+]C3)n2)N1 ZINC001155579253 831940653 /nfs/dbraw/zinc/94/06/53/831940653.db2.gz DTVQPFMBDINCJF-ZANVPECISA-N 2 1 319.325 -0.938 20 5 DBBDMP O=[N+]([O-])c1cnn(C[C@@H](O)C[NH2+][C@@H]2CCc3c[nH+]cn3C2)c1 ZINC001262558978 834960545 /nfs/dbraw/zinc/96/05/45/834960545.db2.gz VLSRSFMDKRWUCT-MFKMUULPSA-N 2 1 306.326 -0.047 20 5 DBBDMP [NH3+]CCNC(=O)[C@H]1CCC[N@@H+](CCn2cc([N+](=O)[O-])cn2)C1 ZINC000430630525 266008739 /nfs/dbraw/zinc/00/87/39/266008739.db2.gz SGMLIMIGJKQLTJ-NSHDSACASA-N 2 1 310.358 -0.422 20 5 DBBDMP C[N@H+]1CCO[C@H]2CN(c3ncc([N+](=O)[O-])c(C4C[NH2+]C4)n3)C[C@@H]21 ZINC001164669527 719490041 /nfs/dbraw/zinc/49/00/41/719490041.db2.gz VGOUDJQGHNAETQ-RYUDHWBXSA-N 2 1 320.353 -0.409 20 5 DBBDMP Cn1cnc([N+](=O)[O-])c1C[NH2+]CCNC(=O)CCC[NH+](C)C ZINC001133040098 830736182 /nfs/dbraw/zinc/73/61/82/830736182.db2.gz AULNEJPCNVJTNE-UHFFFAOYSA-N 2 1 312.374 -0.124 20 5 DBBDMP [NH3+]CCCNC(=O)C[N@@H+](CCC[NH3+])[C@@H]1CC[C@H](C[N+](=O)[O-])C1 ZINC001246926415 834463075 /nfs/dbraw/zinc/46/30/75/834463075.db2.gz SLXLSICSKRBFKS-QWHCGFSZSA-N 3 1 315.418 -0.452 20 5 DBBDMP [NH3+]CCCNC(=O)CN(CCC[NH3+])[C@@H]1CC[C@H](C[N+](=O)[O-])C1 ZINC001246926415 834463077 /nfs/dbraw/zinc/46/30/77/834463077.db2.gz SLXLSICSKRBFKS-QWHCGFSZSA-N 2 1 315.418 -0.452 20 5 DBBDMP O=C1C[C@H]2[NH2+]CC[C@]2(Nc2ncnc(C3C[NH2+]C3)c2[N+](=O)[O-])N1 ZINC001163243785 833141978 /nfs/dbraw/zinc/14/19/78/833141978.db2.gz XEGZWOKFXGNGHH-AMIZOPFISA-N 2 1 319.325 -0.938 20 5 DBBDMP COC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N[C@H]1CC[C@@H](C[N+](=O)[O-])C1 ZINC001168972576 833332143 /nfs/dbraw/zinc/33/21/43/833332143.db2.gz NKYIJDAWJZCWJG-VWYCJHECSA-N 2 1 315.374 -0.174 20 5 DBBDMP Cn1cnc([N+](=O)[O-])c1C[NH2+]CCNC(=O)C[NH+]1CCCC1 ZINC001151114869 831665902 /nfs/dbraw/zinc/66/59/02/831665902.db2.gz QZRRBQZIXXFAPL-UHFFFAOYSA-N 2 1 310.358 -0.370 20 5 DBBDMP O=C1C[C@@H]2[NH2+]CC[C@]2(Nc2ncc([N+](=O)[O-])c(C3C[NH2+]C3)n2)N1 ZINC001155579252 831940993 /nfs/dbraw/zinc/94/09/93/831940993.db2.gz DTVQPFMBDINCJF-TVQRCGJNSA-N 2 1 319.325 -0.938 20 5 DBBDMP [NH3+]CCCNC(=O)C[N@@H+](CCC[NH3+])[C@H]1CC[C@@H](C[N+](=O)[O-])C1 ZINC001246926414 834463052 /nfs/dbraw/zinc/46/30/52/834463052.db2.gz SLXLSICSKRBFKS-OLZOCXBDSA-N 3 1 315.418 -0.452 20 5 DBBDMP [NH3+]CCCNC(=O)CN(CCC[NH3+])[C@H]1CC[C@@H](C[N+](=O)[O-])C1 ZINC001246926414 834463053 /nfs/dbraw/zinc/46/30/53/834463053.db2.gz SLXLSICSKRBFKS-OLZOCXBDSA-N 2 1 315.418 -0.452 20 5 DBBDMP