smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1nc(N)nc(Cn2cc[nH+]c2)n1 ZINC000000039075 344050222 /nfs/dbraw/zinc/05/02/22/344050222.db2.gz RXZROPFOOJMIMQ-UHFFFAOYSA-N 1 2 219.252 -0.235 50 0 BBAALO O=C1CNC(=S)N1CCCn1cc[nH+]c1 ZINC000000076799 342673124 /nfs/dbraw/zinc/67/31/24/342673124.db2.gz IMPHTMIOYCILIV-UHFFFAOYSA-N 1 2 224.289 -0.010 50 0 BBAALO O=C1CNC(=S)N1CCc1c[nH]c[nH+]1 ZINC000000076829 342672892 /nfs/dbraw/zinc/67/28/92/342672892.db2.gz SSHDDIHPSDMDRB-UHFFFAOYSA-N 1 2 210.262 -0.331 50 0 BBAALO O=C1CNC(=S)N1CCc1c[nH+]c[nH]1 ZINC000000076829 342672891 /nfs/dbraw/zinc/67/28/91/342672891.db2.gz SSHDDIHPSDMDRB-UHFFFAOYSA-N 1 2 210.262 -0.331 50 0 BBAALO CCC[N@H+]1CNc2c(c(=O)n(C)c(=O)n2C)C1 ZINC000000104924 169209827 /nfs/dbraw/zinc/20/98/27/169209827.db2.gz DFTHRHNNLKUBSX-UHFFFAOYSA-N 1 2 238.291 -0.321 50 0 BBAALO CCC[N@@H+]1CNc2c(c(=O)n(C)c(=O)n2C)C1 ZINC000000104924 169209825 /nfs/dbraw/zinc/20/98/25/169209825.db2.gz DFTHRHNNLKUBSX-UHFFFAOYSA-N 1 2 238.291 -0.321 50 0 BBAALO Nn1c(Cn2ccnc2)nnc1Cn1cc[nH+]c1 ZINC000000141306 385216289 /nfs/dbraw/zinc/21/62/89/385216289.db2.gz MHLOVJAHALILDE-UHFFFAOYSA-N 1 2 244.262 -0.519 50 0 BBAALO NNc1nc(N)nc(-c2ccccn2)[nH+]1 ZINC000000163107 342678424 /nfs/dbraw/zinc/67/84/24/342678424.db2.gz IUZZPNVYTDWGEO-UHFFFAOYSA-N 1 2 203.209 -0.199 50 0 BBAALO CSc1nc(N(C)[NH3+])cc(=O)n1C ZINC000000330448 342683366 /nfs/dbraw/zinc/68/33/66/342683366.db2.gz OSOIGANFPZYUKE-UHFFFAOYSA-N 1 2 200.267 -0.188 50 0 BBAALO CN(C)c1nc(Nn2cnnc2)nc(N(C)C)[nH+]1 ZINC000000374828 342685399 /nfs/dbraw/zinc/68/53/99/342685399.db2.gz YEAVCSXDXJLSMA-UHFFFAOYSA-N 1 2 249.282 -0.530 50 0 BBAALO CC(C)[N@H+]1CNc2c(c(=O)n(C)c(=O)n2C)C1 ZINC000000543579 167028450 /nfs/dbraw/zinc/02/84/50/167028450.db2.gz VZZQYMMATJQGPV-UHFFFAOYSA-N 1 2 238.291 -0.323 50 0 BBAALO CC(C)[N@@H+]1CNc2c(c(=O)n(C)c(=O)n2C)C1 ZINC000000543579 167028448 /nfs/dbraw/zinc/02/84/48/167028448.db2.gz VZZQYMMATJQGPV-UHFFFAOYSA-N 1 2 238.291 -0.323 50 0 BBAALO CN(C)c1nnc(-c2c[nH+]c(N)nc2N)o1 ZINC000001395785 353372236 /nfs/dbraw/zinc/37/22/36/353372236.db2.gz AVJINIPTAOXMCD-UHFFFAOYSA-N 1 2 221.224 -0.243 50 0 BBAALO COC(=O)C1CC[NH+](CC(N)=O)CC1 ZINC000001405692 342699933 /nfs/dbraw/zinc/69/99/33/342699933.db2.gz XPQDBQJKBUSNPT-UHFFFAOYSA-N 1 2 200.238 -0.643 50 0 BBAALO C1CN1c1nc(N2CC2)[nH+]c(N2CC2)n1 ZINC000001530868 342702470 /nfs/dbraw/zinc/70/24/70/342702470.db2.gz IUCJMVBFZDHPDX-UHFFFAOYSA-N 1 2 204.237 -0.668 50 0 in-man BBAALO [NH3+]CCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000001532770 181372203 /nfs/dbraw/zinc/37/22/03/181372203.db2.gz CCLQKVKJOGVQLU-QMMMGPOBSA-N 1 2 240.263 -0.740 50 0 endogenous,in-man BBAALO [NH3+]CCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000001532770 181372201 /nfs/dbraw/zinc/37/22/01/181372201.db2.gz CCLQKVKJOGVQLU-QMMMGPOBSA-N 1 2 240.263 -0.740 50 0 endogenous,in-man BBAALO CN(CCO)c1[nH+]cnc2c1cnn2C ZINC000001669583 357091876 /nfs/dbraw/zinc/09/18/76/357091876.db2.gz XODXOGYUTTVDKE-UHFFFAOYSA-N 1 2 207.237 -0.208 50 0 BBAALO Cn1ncc2c1nc[nH+]c2N(CCO)CCO ZINC000001669584 387323883 /nfs/dbraw/zinc/32/38/83/387323883.db2.gz JGVWYHQSDYUHRQ-UHFFFAOYSA-N 1 2 237.263 -0.846 50 0 BBAALO CN(C)CCS(=O)(=O)CC[NH+](C)C ZINC000001722064 387241173 /nfs/dbraw/zinc/24/11/73/387241173.db2.gz FCBJVOZYKFHOSO-UHFFFAOYSA-N 1 2 208.327 -0.476 50 0 BBAALO Cn1c2[nH]c(C[NH+](C)C)nc2c(=O)[nH]c1=O ZINC000002433745 342720660 /nfs/dbraw/zinc/72/06/60/342720660.db2.gz CWJCOKQJFKRSLQ-UHFFFAOYSA-N 1 2 223.236 -0.989 50 0 BBAALO O=C(NCCCn1cc[nH+]c1)[C@@H]1CCC(=O)N1 ZINC000002476500 133444398 /nfs/dbraw/zinc/44/43/98/133444398.db2.gz NBRQFNACWKHFNO-VIFPVBQESA-N 1 2 236.275 -0.332 50 0 BBAALO COCCNC(=S)NN1CC[NH+](C)CC1 ZINC000002766584 174330343 /nfs/dbraw/zinc/33/03/43/174330343.db2.gz ZFPFRLMXCKPEOG-UHFFFAOYSA-N 1 2 232.353 -0.741 50 0 BBAALO COCCCNC(=S)NN1CC[NH+](C)CC1 ZINC000002766661 174245784 /nfs/dbraw/zinc/24/57/84/174245784.db2.gz VARDARAFUPAHJW-UHFFFAOYSA-N 1 2 246.380 -0.351 50 0 BBAALO CNC(=O)C(=O)NCCCn1cc[nH+]c1 ZINC000003672342 173214385 /nfs/dbraw/zinc/21/43/85/173214385.db2.gz OAMXAMXEKKBXOQ-UHFFFAOYSA-N 1 2 210.237 -0.865 50 0 BBAALO O=C(NCCc1c[nH]c[nH+]1)C1=NC=NC1 ZINC000003851933 182212068 /nfs/dbraw/zinc/21/20/68/182212068.db2.gz ZNAYTNCFBYRIDC-UHFFFAOYSA-N 1 2 205.221 -0.449 50 0 BBAALO O=C(NCCc1c[nH+]c[nH]1)C1=NC=NC1 ZINC000003851933 182212067 /nfs/dbraw/zinc/21/20/67/182212067.db2.gz ZNAYTNCFBYRIDC-UHFFFAOYSA-N 1 2 205.221 -0.449 50 0 BBAALO O=C(NCCCn1cc[nH+]c1)[C@H]1CCC(=O)N1 ZINC000003899599 342739336 /nfs/dbraw/zinc/73/93/36/342739336.db2.gz NBRQFNACWKHFNO-SECBINFHSA-N 1 2 236.275 -0.332 50 0 BBAALO O=C(Cn1cncn1)NCCc1c[nH]c[nH+]1 ZINC000004002412 527407592 /nfs/dbraw/zinc/40/75/92/527407592.db2.gz ZOXUMCCOFWWJAF-UHFFFAOYSA-N 1 2 220.236 -0.640 50 0 BBAALO O=C(Cn1cncn1)NCCc1c[nH+]c[nH]1 ZINC000004002412 527407585 /nfs/dbraw/zinc/40/75/85/527407585.db2.gz ZOXUMCCOFWWJAF-UHFFFAOYSA-N 1 2 220.236 -0.640 50 0 BBAALO CN(C)c1nc2c(cnn2C)c(NCCO)[nH+]1 ZINC000004374990 342858607 /nfs/dbraw/zinc/85/86/07/342858607.db2.gz NKRROJRFTFPGFT-UHFFFAOYSA-N 1 2 236.279 -0.167 50 0 BBAALO C[NH+]1CCN(c2snnc2C(N)=O)CC1 ZINC000004478203 173096001 /nfs/dbraw/zinc/09/60/01/173096001.db2.gz WMCPBEKWSRLYJE-UHFFFAOYSA-N 1 2 227.293 -0.611 50 0 BBAALO CCNC(=S)NN1CC[NH+](C)CC1 ZINC000004575668 170106153 /nfs/dbraw/zinc/10/61/53/170106153.db2.gz JORVTZDHMLKJQJ-UHFFFAOYSA-N 1 2 202.327 -0.367 50 0 BBAALO C[NH+]1CCN(NC(=S)NC2CC2)CC1 ZINC000004741230 173092723 /nfs/dbraw/zinc/09/27/23/173092723.db2.gz GSWCGFDRHRZWGB-UHFFFAOYSA-N 1 2 214.338 -0.225 50 0 BBAALO NC1=[NH+]n2c(nnc2-c2cnccn2)SC1 ZINC000004784921 181340706 /nfs/dbraw/zinc/34/07/06/181340706.db2.gz ALKPHWWESNXXHC-UHFFFAOYSA-N 1 2 233.260 -0.039 50 0 BBAALO O=C1N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N2CCC[C@@H]12 ZINC000004899569 386816548 /nfs/dbraw/zinc/81/65/48/386816548.db2.gz NAKUGCPAQTUSBE-IUCAKERBSA-N 1 2 234.259 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0 BBAALO O=C1N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N2CCCC[C@@H]12 ZINC000005425259 571688550 /nfs/dbraw/zinc/68/85/50/571688550.db2.gz LCXWQHWWTPOAFI-UWVGGRQHSA-N 1 2 248.286 -0.168 50 0 endogenous,in-man BBAALO O=C1N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N2CCCC[C@@H]12 ZINC000005425259 571688548 /nfs/dbraw/zinc/68/85/48/571688548.db2.gz LCXWQHWWTPOAFI-UWVGGRQHSA-N 1 2 248.286 -0.168 50 0 endogenous,in-man BBAALO CC[C@H](NC(=O)[C@H]([NH3+])Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000006024668 342772652 /nfs/dbraw/zinc/77/26/52/342772652.db2.gz OATKVBYNYJPVMF-SFYZADRCSA-N 1 2 240.263 -0.741 50 0 BBAALO CC[C@H](NC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000006024669 342772860 /nfs/dbraw/zinc/77/28/60/342772860.db2.gz OATKVBYNYJPVMF-YUMQZZPRSA-N 1 2 240.263 -0.741 50 0 BBAALO CC[C@@H](NC(=O)[C@H]([NH3+])Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000006024689 342772731 /nfs/dbraw/zinc/77/27/31/342772731.db2.gz OATKVBYNYJPVMF-HTQZYQBOSA-N 1 2 240.263 -0.741 50 0 BBAALO CC[C@@H](NC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000006024690 342772881 /nfs/dbraw/zinc/77/28/81/342772881.db2.gz OATKVBYNYJPVMF-JGVFFNPUSA-N 1 2 240.263 -0.741 50 0 BBAALO Cc1nnc(N2CC[NH+](C)CC2)[nH]c1=O ZINC000006493678 132292960 /nfs/dbraw/zinc/29/29/60/132292960.db2.gz WUQUSLPOJMRPAA-UHFFFAOYSA-N 1 2 209.253 -0.775 50 0 BBAALO Cn1c2[nH]c(C[NH+](C)C)nc2c(=O)n(C)c1=O ZINC000006530645 342778852 /nfs/dbraw/zinc/77/88/52/342778852.db2.gz PNBKDXJNLKRCBL-UHFFFAOYSA-N 1 2 237.263 -0.978 50 0 BBAALO NC(=O)C[NH+]1CCN(c2ccccn2)CC1 ZINC000006742257 132318363 /nfs/dbraw/zinc/31/83/63/132318363.db2.gz YFPGQTMHZHRFCO-UHFFFAOYSA-N 1 2 220.276 -0.311 50 0 BBAALO O=c1nncc(NCCCn2cc[nH+]c2)[nH]1 ZINC000007996480 183009240 /nfs/dbraw/zinc/00/92/40/183009240.db2.gz YTNWOWHTXWWTEE-UHFFFAOYSA-N 1 2 220.236 -0.136 50 0 BBAALO C[N@@H+](CC(N)=O)CC(=O)NC(C)(C)C ZINC000008037123 372279879 /nfs/dbraw/zinc/27/98/79/372279879.db2.gz IUPQDUXDAXPAIN-UHFFFAOYSA-N 1 2 201.270 -0.682 50 0 BBAALO C[N@H+](CC(N)=O)CC(=O)NC(C)(C)C ZINC000008037123 372279870 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C[C@@H]1C[N@@H+](CC(=O)N2CCNC2=O)C[C@H](C)O1 ZINC000013029742 177244179 /nfs/dbraw/zinc/24/41/79/177244179.db2.gz DWWYBGQAVYMWRH-DTORHVGOSA-N 1 2 241.291 -0.353 50 0 BBAALO O=c1cc(O)[n+]2c3n1CCCN3CCC2 ZINC000013111816 132321619 /nfs/dbraw/zinc/32/16/19/132321619.db2.gz RXGSRAHKIIVUPM-UHFFFAOYSA-O 1 2 208.241 -0.545 50 0 BBAALO COC(=O)C[C@@H]1[NH2+][C@@H]2CCCC[C@@H]2NC1=O ZINC000013153282 342864331 /nfs/dbraw/zinc/86/43/31/342864331.db2.gz DEMGBUNJXRLFLQ-VGMNWLOBSA-N 1 2 226.276 -0.051 50 0 BBAALO COC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(C)=O ZINC000013283525 342865480 /nfs/dbraw/zinc/86/54/80/342865480.db2.gz FWHBBEZPJALIIF-MRVPVSSYSA-N 1 2 211.221 -0.370 50 0 BBAALO COC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(C)=O ZINC000013283525 342865479 /nfs/dbraw/zinc/86/54/79/342865479.db2.gz FWHBBEZPJALIIF-MRVPVSSYSA-N 1 2 211.221 -0.370 50 0 BBAALO COC(=O)C[NH+]1CCC2(CC1)OCCO2 ZINC000014193236 362839699 /nfs/dbraw/zinc/83/96/99/362839699.db2.gz XLZADGGDMBPQHR-UHFFFAOYSA-N 1 2 215.249 -0.002 50 0 BBAALO 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COC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(C)=O ZINC000015929607 342903345 /nfs/dbraw/zinc/90/33/45/342903345.db2.gz FWHBBEZPJALIIF-QMMMGPOBSA-N 1 2 211.221 -0.370 50 0 BBAALO OC1(O)C[C@@H](n2cc[nH+]c2)[C@H]2CO[C@@H]1O2 ZINC000016041081 183023051 /nfs/dbraw/zinc/02/30/51/183023051.db2.gz ZVAOBMDOBDVDJM-BWZBUEFSSA-N 1 2 212.205 -0.750 50 0 BBAALO CCNC(=O)C[NH+]1CCN(c2ncccn2)CC1 ZINC000016390782 132323448 /nfs/dbraw/zinc/32/34/48/132323448.db2.gz RNKRGYJOPOLHGQ-UHFFFAOYSA-N 1 2 249.318 -0.265 50 0 BBAALO CNC(=S)NCC[NH+]1CCOCC1 ZINC000018275867 173315990 /nfs/dbraw/zinc/31/59/90/173315990.db2.gz QFPGFKATIZNPLQ-UHFFFAOYSA-N 1 2 203.311 -0.588 50 0 BBAALO CN(C)[C@H]1CS(=O)(=O)C[C@@H]1[NH+](C)C ZINC000019203482 342943430 /nfs/dbraw/zinc/94/34/30/342943430.db2.gz WQELGJBOESPMNT-YUMQZZPRSA-N 1 2 206.311 -0.725 50 0 BBAALO CN(C)[C@@H]1CS(=O)(=O)C[C@H]1[NH+](C)C ZINC000019203485 342943438 /nfs/dbraw/zinc/94/34/38/342943438.db2.gz WQELGJBOESPMNT-HTQZYQBOSA-N 1 2 206.311 -0.725 50 0 BBAALO C[NH+]1CCN(C(=O)c2nonc2N)CC1 ZINC000019286084 173073477 /nfs/dbraw/zinc/07/34/77/173073477.db2.gz KQKPEPOSSQPUOT-UHFFFAOYSA-N 1 2 211.225 -0.961 50 0 in-vitro BBAALO C[C@]1([NH3+])C[C@]2(O)c3nonc3CCC2=[N+]1[O-] ZINC000019324391 388738741 /nfs/dbraw/zinc/73/87/41/388738741.db2.gz XVWKCRLJTLGYGO-RKDXNWHRSA-N 1 2 224.220 -0.767 50 0 BBAALO C[C@@]1([NH3+])C[C@]2(O)c3nonc3CCC2=[N+]1[O-] ZINC000019324394 371131411 /nfs/dbraw/zinc/13/14/11/371131411.db2.gz XVWKCRLJTLGYGO-DTWKUNHWSA-N 1 2 224.220 -0.767 50 0 BBAALO C[C@]1([NH3+])C[C@@]2(O)c3nonc3CCC2=[N+]1[O-] ZINC000019324396 388738560 /nfs/dbraw/zinc/73/85/60/388738560.db2.gz XVWKCRLJTLGYGO-BDAKNGLRSA-N 1 2 224.220 -0.767 50 0 BBAALO C[C@@]1([NH3+])C[C@@]2(O)c3nonc3CCC2=[N+]1[O-] ZINC000019324399 371131001 /nfs/dbraw/zinc/13/10/01/371131001.db2.gz XVWKCRLJTLGYGO-IUCAKERBSA-N 1 2 224.220 -0.767 50 0 BBAALO Cc1cc(=O)[nH]c(NC(=[NH2+])N2CCOCC2)n1 ZINC000019626644 177711537 /nfs/dbraw/zinc/71/15/37/177711537.db2.gz UASDELDXIBGORG-UHFFFAOYSA-N 1 2 237.263 -0.243 50 0 BBAALO OCC1(CO)CO[C@@H](c2cccnc2)[NH2+]1 ZINC000019735390 183036270 /nfs/dbraw/zinc/03/62/70/183036270.db2.gz MYIFKGWBTWJXQM-VIFPVBQESA-N 1 2 210.233 -0.577 50 0 BBAALO OCC1(CO)CO[C@H](c2cccnc2)[NH2+]1 ZINC000019735391 183036687 /nfs/dbraw/zinc/03/66/87/183036687.db2.gz MYIFKGWBTWJXQM-SECBINFHSA-N 1 2 210.233 -0.577 50 0 BBAALO O=C([O-])C1([NH+]2CCOCC2)CC[NH2+]CC1 ZINC000019735635 384534667 /nfs/dbraw/zinc/53/46/67/384534667.db2.gz NQBWOCCOOPTMIO-UHFFFAOYSA-N 1 2 214.265 -0.475 50 0 BBAALO Nc1nnc(CC[NH+]2CCOCC2)s1 ZINC000019735678 384535691 /nfs/dbraw/zinc/53/56/91/384535691.db2.gz WPQPFGMASYMLNI-UHFFFAOYSA-N 1 2 214.294 -0.005 50 0 BBAALO C(C[NH+]1CCOCC1)N1CCOCC1 ZINC000019798414 384541676 /nfs/dbraw/zinc/54/16/76/384541676.db2.gz QRQKCMFVJWNKQI-UHFFFAOYSA-N 1 2 200.282 -0.349 50 0 BBAALO O=C(NCC[NH+]1CCOCC1)N1CCOCC1 ZINC000019799118 182187426 /nfs/dbraw/zinc/18/74/26/182187426.db2.gz NMVRPBFYPAKQGT-UHFFFAOYSA-N 1 2 243.307 -0.640 50 0 BBAALO COC(=O)C[N@H+]1CC[C@@H]2OC(=O)CC[C@@H]21 ZINC000019799493 368370815 /nfs/dbraw/zinc/37/08/15/368370815.db2.gz BDAQKFGYNDUTGB-YUMQZZPRSA-N 1 2 213.233 -0.061 50 0 BBAALO COC(=O)C[N@@H+]1CC[C@@H]2OC(=O)CC[C@@H]21 ZINC000019799493 368370809 /nfs/dbraw/zinc/37/08/09/368370809.db2.gz BDAQKFGYNDUTGB-YUMQZZPRSA-N 1 2 213.233 -0.061 50 0 BBAALO COC(=O)C[N@H+]1CC[C@H]2OC(=O)CC[C@@H]21 ZINC000019799494 368371408 /nfs/dbraw/zinc/37/14/08/368371408.db2.gz BDAQKFGYNDUTGB-JGVFFNPUSA-N 1 2 213.233 -0.061 50 0 BBAALO COC(=O)C[N@@H+]1CC[C@H]2OC(=O)CC[C@@H]21 ZINC000019799494 368371399 /nfs/dbraw/zinc/37/13/99/368371399.db2.gz BDAQKFGYNDUTGB-JGVFFNPUSA-N 1 2 213.233 -0.061 50 0 BBAALO COC(=O)NC(=S)NCC[NH+]1CCOCC1 ZINC000019802515 342958744 /nfs/dbraw/zinc/95/87/44/342958744.db2.gz FNXZDOLXHRLKQA-UHFFFAOYSA-N 1 2 247.320 -0.451 50 0 BBAALO O=C1CC[NH+](CCN2CCOCC2)CC1 ZINC000019840704 342959461 /nfs/dbraw/zinc/95/94/61/342959461.db2.gz ZYBZODDEVCJMES-UHFFFAOYSA-N 1 2 212.293 -0.017 50 0 BBAALO NN1C[C@@H](C[NH+]2CCOCC2)OC1=O ZINC000019850834 342959994 /nfs/dbraw/zinc/95/99/94/342959994.db2.gz TVHAMVOINIHMEX-SSDOTTSWSA-N 1 2 201.226 -0.987 50 0 in-vitro BBAALO NN1C[C@H](C[NH+]2CCOCC2)OC1=O ZINC000019850837 342959887 /nfs/dbraw/zinc/95/98/87/342959887.db2.gz TVHAMVOINIHMEX-ZETCQYMHSA-N 1 2 201.226 -0.987 50 0 in-vitro BBAALO CCOC(=O)NC(=O)NCC[NH+]1CCOCC1 ZINC000019858162 170241156 /nfs/dbraw/zinc/24/11/56/170241156.db2.gz DEYDUNHSMYJRIS-UHFFFAOYSA-N 1 2 245.279 -0.226 50 0 BBAALO S=C(NCC[NH+]1CCOCC1)NC1CC1 ZINC000019859215 183311642 /nfs/dbraw/zinc/31/16/42/183311642.db2.gz NPQBZFHDGFJFRA-UHFFFAOYSA-N 1 2 229.349 -0.055 50 0 BBAALO S=C1NCN(CC[NH+]2CCOCC2)CN1 ZINC000019873922 183312568 /nfs/dbraw/zinc/31/25/68/183312568.db2.gz SIMHLWZZLXUZDX-UHFFFAOYSA-N 1 2 230.337 -0.987 50 0 BBAALO O=C(NCC[NH+]1CCOCC1)N1CCNC1=O ZINC000019905355 182186528 /nfs/dbraw/zinc/18/65/28/182186528.db2.gz DYJUQICFLHFGRS-UHFFFAOYSA-N 1 2 242.279 -0.947 50 0 BBAALO S=C1NCN(CCCn2cc[nH+]c2)CN1 ZINC000019914001 183312575 /nfs/dbraw/zinc/31/25/75/183312575.db2.gz WTWGZLIDUUVPCZ-UHFFFAOYSA-N 1 2 225.321 -0.032 50 0 BBAALO O=[N+]([O-])N1CO[C@@H](C[NH+]2CCOCC2)C1 ZINC000020001013 371216702 /nfs/dbraw/zinc/21/67/02/371216702.db2.gz VIDFXUQCBWUILY-QMMMGPOBSA-N 1 2 217.225 -0.831 50 0 BBAALO O=[N+]([O-])N1CO[C@H](C[NH+]2CCOCC2)C1 ZINC000020001017 371217248 /nfs/dbraw/zinc/21/72/48/371217248.db2.gz VIDFXUQCBWUILY-MRVPVSSYSA-N 1 2 217.225 -0.831 50 0 BBAALO OC(CN1CCOCC1)C[NH+]1CCOCC1 ZINC000020150251 187418570 /nfs/dbraw/zinc/41/85/70/187418570.db2.gz YTAILAZJMHRYOR-UHFFFAOYSA-N 1 2 230.308 -0.988 50 0 BBAALO CCOCC(=O)NCC[NH+]1CCOCC1 ZINC000020169117 170343144 /nfs/dbraw/zinc/34/31/44/170343144.db2.gz SLIXAHWSCBPEAY-UHFFFAOYSA-N 1 2 216.281 -0.529 50 0 BBAALO COC(=O)NCC[NH+]1CCN(C(=O)OC)CC1 ZINC000020220564 342977538 /nfs/dbraw/zinc/97/75/38/342977538.db2.gz APWQAVQPVJXVMB-UHFFFAOYSA-N 1 2 245.279 -0.274 50 0 BBAALO O=S(=O)(NCC(F)(F)F)N1CC[NH2+]CC1 ZINC000020247550 384601824 /nfs/dbraw/zinc/60/18/24/384601824.db2.gz SQFFSJOCBCQCAA-UHFFFAOYSA-N 1 2 247.242 -0.712 50 0 BBAALO CS(=O)(=O)NCCC[NH+]1CCOCC1 ZINC000020275216 175430009 /nfs/dbraw/zinc/43/00/09/175430009.db2.gz JNJJEYJVEFZVFU-UHFFFAOYSA-N 1 2 222.310 -0.742 50 0 BBAALO NNc1ccc(S(=O)(=O)NC2CC2)c[nH+]1 ZINC000020282905 342980436 /nfs/dbraw/zinc/98/04/36/342980436.db2.gz FUYUCNUEEJETTF-UHFFFAOYSA-N 1 2 228.277 -0.192 50 0 BBAALO COC(=O)C[NH+]1CCC(C(N)=O)CC1 ZINC000020314671 342982096 /nfs/dbraw/zinc/98/20/96/342982096.db2.gz IMGVTLKJKPOFTJ-UHFFFAOYSA-N 1 2 200.238 -0.643 50 0 BBAALO Cn1nccc1C(=O)NCC[NH+]1CCOCC1 ZINC000020441625 397965233 /nfs/dbraw/zinc/96/52/33/397965233.db2.gz IYRCZYLPVFHQJC-UHFFFAOYSA-N 1 2 238.291 -0.518 50 0 BBAALO Cc1nc(C[NH+]2CCOCC2)cc(=O)[nH]1 ZINC000020445042 342985682 /nfs/dbraw/zinc/98/56/82/342985682.db2.gz PAIIAJPTGSYXIY-UHFFFAOYSA-N 1 2 209.249 -0.089 50 0 BBAALO NC(=O)CN1CC[NH+](Cc2ccco2)CC1 ZINC000020479636 181232740 /nfs/dbraw/zinc/23/27/40/181232740.db2.gz GQFCHXLKQRLZLL-UHFFFAOYSA-N 1 2 223.276 -0.118 50 0 BBAALO Cn1ncc2c1nc[nH+]c2NCCOCCO ZINC000020719276 384631847 /nfs/dbraw/zinc/63/18/47/384631847.db2.gz GXRPABFCNAOLLN-UHFFFAOYSA-N 1 2 237.263 -0.216 50 0 BBAALO CS(=O)(=O)N1CCC([NH+]2CCOCC2)CC1 ZINC000021348022 384665252 /nfs/dbraw/zinc/66/52/52/384665252.db2.gz JRQIBHWYDZOJGJ-UHFFFAOYSA-N 1 2 248.348 -0.257 50 0 BBAALO Cc1noc([C@@H]([NH3+])CCS(C)(=O)=O)n1 ZINC000021509959 384669309 /nfs/dbraw/zinc/66/93/09/384669309.db2.gz PZTGNSAKTHFEPV-LURJTMIESA-N 1 2 219.266 -0.187 50 0 BBAALO Cc1noc([C@H]([NH3+])CCS(C)(=O)=O)n1 ZINC000021509961 343014596 /nfs/dbraw/zinc/01/45/96/343014596.db2.gz PZTGNSAKTHFEPV-ZCFIWIBFSA-N 1 2 219.266 -0.187 50 0 BBAALO OCC[NH+]1CCN(c2ncnc3[nH]cnc32)CC1 ZINC000021548877 132332079 /nfs/dbraw/zinc/33/20/79/132332079.db2.gz GSYXUTXBOPAVMZ-UHFFFAOYSA-N 1 2 248.290 -0.533 50 0 BBAALO C(CN1CCOCC1)OCC[NH+]1CCOCC1 ZINC000022000396 384724092 /nfs/dbraw/zinc/72/40/92/384724092.db2.gz ZMSQJSMSLXVTKN-UHFFFAOYSA-N 1 2 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