smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1CNC(=S)N1CCc1cnc[nH]1 ZINC000000076829 342672889 /nfs/dbraw/zinc/67/28/89/342672889.db2.gz SSHDDIHPSDMDRB-UHFFFAOYSA-N 1 1 210.262 -0.331 50 0 BBAAMO C[NH+]1CCN(c2nc3c(ncnc3N)[nH]2)CC1 ZINC000000130101 173094716 /nfs/dbraw/zinc/09/47/16/173094716.db2.gz LUTGCGULTKTAQZ-UHFFFAOYSA-N 1 1 233.279 -0.313 50 0 BBAAMO NC(=O)CCS(=O)(=O)CC[NH+]1CCCCC1 ZINC000000137375 181227165 /nfs/dbraw/zinc/22/71/65/181227165.db2.gz PDAIPCLRJQVYSK-UHFFFAOYSA-N 1 1 248.348 -0.238 50 0 BBAAMO Cc1nnc(=O)[nH]c1N1CC[NH+](C)CC1 ZINC000000138513 385255642 /nfs/dbraw/zinc/25/56/42/385255642.db2.gz CAYUADOEFUNROK-UHFFFAOYSA-N 1 1 209.253 -0.775 50 0 BBAAMO C[NH+]1CCN(C(=O)N2CCOCC2)CC1 ZINC000000152045 173069729 /nfs/dbraw/zinc/06/97/29/173069729.db2.gz JSLQKSWCXGAHKQ-UHFFFAOYSA-N 1 1 213.281 -0.314 50 0 BBAAMO NC(=O)CCS(=O)(=O)CC[NH+]1CCCC1 ZINC000000188933 181226914 /nfs/dbraw/zinc/22/69/14/181226914.db2.gz WXJZLODAWRBCJF-UHFFFAOYSA-N 1 1 234.321 -0.628 50 0 BBAAMO CN1CCOCC[NH+](C)CCOCC1 ZINC000000242351 173098763 /nfs/dbraw/zinc/09/87/63/173098763.db2.gz RGDWYHPHCVBFQJ-UHFFFAOYSA-N 1 1 202.298 -0.103 50 0 BBAAMO Cc1[nH]c(=O)[nH]c(=O)c1C[NH+]1CCOCC1 ZINC000000369003 343269974 /nfs/dbraw/zinc/26/99/74/343269974.db2.gz UYPJIBIBHRVQMW-UHFFFAOYSA-N 1 1 225.248 -0.796 50 0 BBAAMO COC(=O)NC(=S)N1CC[NH+](C)CC1 ZINC000000388900 342685894 /nfs/dbraw/zinc/68/58/94/342685894.db2.gz VPLYGTXBPICDGH-UHFFFAOYSA-N 1 1 217.294 -0.125 50 0 BBAAMO Cc1[nH+]ccn1CCc1nc(N)nc(N)n1 ZINC000000612652 180261190 /nfs/dbraw/zinc/26/11/90/180261190.db2.gz DRQWQDPSMJHCCM-UHFFFAOYSA-N 1 1 219.252 -0.216 50 0 BBAAMO O=S1(=O)C[C@H](O)[C@@H]([NH2+]Cc2ccccc2)C1 ZINC000000967003 182914623 /nfs/dbraw/zinc/91/46/23/182914623.db2.gz YMAQMGNGSKQAGF-QWRGUYRKSA-N 1 1 241.312 -0.066 50 0 BBAAMO O=S1(=O)C[C@H](O)[C@H]([NH2+]Cc2ccccc2)C1 ZINC000000967004 342694969 /nfs/dbraw/zinc/69/49/69/342694969.db2.gz YMAQMGNGSKQAGF-MNOVXSKESA-N 1 1 241.312 -0.066 50 0 BBAAMO O=S1(=O)C[C@H](O)[C@@H]([NH2+]Cc2cccnc2)C1 ZINC000000967126 342694874 /nfs/dbraw/zinc/69/48/74/342694874.db2.gz HNCRLYXMUJVCNN-UWVGGRQHSA-N 1 1 242.300 -0.671 50 0 BBAAMO O=S1(=O)C[C@H](O)[C@H]([NH2+]Cc2cccnc2)C1 ZINC000000967127 182914906 /nfs/dbraw/zinc/91/49/06/182914906.db2.gz HNCRLYXMUJVCNN-ZJUUUORDSA-N 1 1 242.300 -0.671 50 0 BBAAMO O=S1(=O)C[C@H](O)[C@@H]([NH+]2CCCCC2)C1 ZINC000001202821 342698382 /nfs/dbraw/zinc/69/83/82/342698382.db2.gz SNEPMRMWHXCLPC-IUCAKERBSA-N 1 1 219.306 -0.370 50 0 BBAAMO O=S1(=O)C[C@H](O)[C@H]([NH+]2CCCCC2)C1 ZINC000001202822 182915062 /nfs/dbraw/zinc/91/50/62/182915062.db2.gz SNEPMRMWHXCLPC-BDAKNGLRSA-N 1 1 219.306 -0.370 50 0 BBAAMO C[C@H]([NH3+])c1nnc(SCC(N)=O)o1 ZINC000001276407 353123710 /nfs/dbraw/zinc/12/37/10/353123710.db2.gz YRXPZZBRPOIOBE-VKHMYHEASA-N 1 1 202.239 -0.333 50 0 BBAAMO CN1C(=O)N(C)[C@H]2N[NH+]=C(N)S[C@H]21 ZINC000001297819 353130974 /nfs/dbraw/zinc/13/09/74/353130974.db2.gz COMULHUCIGWPIJ-QWWZWVQMSA-N 1 1 201.255 -0.798 50 0 BBAAMO CN1C(=O)N(C)[C@@H]2SC(N)=[NH+]N[C@H]21 ZINC000001297821 353131396 /nfs/dbraw/zinc/13/13/96/353131396.db2.gz COMULHUCIGWPIJ-IUYQGCFVSA-N 1 1 201.255 -0.798 50 0 BBAAMO CCOc1nc(NN)[nH+]c(N2CCOCC2)n1 ZINC000001446086 132314241 /nfs/dbraw/zinc/31/42/41/132314241.db2.gz IDPYWLVLRVPPMZ-UHFFFAOYSA-N 1 1 240.267 -0.608 50 0 BBAAMO CC[NH+](CC)CCS(=O)(=O)CCC(N)=O ZINC000001786790 711460069 /nfs/dbraw/zinc/46/00/69/711460069.db2.gz UIRLVMXINUQTSO-UHFFFAOYSA-N 1 1 236.337 -0.382 50 0 BBAAMO NC(=O)C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000002118471 181232724 /nfs/dbraw/zinc/23/27/24/181232724.db2.gz MRVHCCZFXHOQOT-VHSXEESVSA-N 1 1 247.298 -0.247 50 0 BBAAMO NC(=O)C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000002118471 181232723 /nfs/dbraw/zinc/23/27/23/181232723.db2.gz MRVHCCZFXHOQOT-VHSXEESVSA-N 1 1 247.298 -0.247 50 0 BBAAMO C[NH+]1CCN(c2cncc(C(N)=S)n2)CC1 ZINC000002392096 132314912 /nfs/dbraw/zinc/31/49/12/132314912.db2.gz RSDFILURHXGIBB-UHFFFAOYSA-N 1 1 237.332 -0.137 50 0 BBAAMO OCC[N@H+](Cc1ccccc1)C[C@H](O)CO ZINC000002651817 183070667 /nfs/dbraw/zinc/07/06/67/183070667.db2.gz YJGOFSMFFFGRGJ-LBPRGKRZSA-N 1 1 225.288 -0.166 50 0 BBAAMO OCC[N@H+](Cc1ccccc1)C[C@@H](O)CO ZINC000002651819 183069153 /nfs/dbraw/zinc/06/91/53/183069153.db2.gz YJGOFSMFFFGRGJ-GFCCVEGCSA-N 1 1 225.288 -0.166 50 0 BBAAMO CCNC(=O)C(=O)NC[C@H]1CCC[N@H+]1CC ZINC000002852701 170042461 /nfs/dbraw/zinc/04/24/61/170042461.db2.gz XZORHDRLEIKDHO-SECBINFHSA-N 1 1 227.308 -0.277 50 0 BBAAMO CCNC(=O)C(=O)NC[C@@H]1CCC[N@H+]1CC ZINC000002852702 170042517 /nfs/dbraw/zinc/04/25/17/170042517.db2.gz XZORHDRLEIKDHO-VIFPVBQESA-N 1 1 227.308 -0.277 50 0 BBAAMO O=S1(=O)C[C@@H](O)[C@H]([NH2+]Cc2ccccc2)C1 ZINC000003865865 342738475 /nfs/dbraw/zinc/73/84/75/342738475.db2.gz YMAQMGNGSKQAGF-GHMZBOCLSA-N 1 1 241.312 -0.066 50 0 BBAAMO O=S1(=O)C[C@H]([NH2+]Cc2ccccc2)[C@H](O)C1 ZINC000003865866 342738358 /nfs/dbraw/zinc/73/83/58/342738358.db2.gz YMAQMGNGSKQAGF-WDEREUQCSA-N 1 1 241.312 -0.066 50 0 BBAAMO CN1CCOCCOCC[N@@H+](C)CCOCC1 ZINC000003895808 173097629 /nfs/dbraw/zinc/09/76/29/173097629.db2.gz JKAINOIUNISDMC-UHFFFAOYSA-N 1 1 246.351 -0.087 50 0 BBAAMO Cc1cc(=O)[nH]c(N2CC[NH+](C)CC2)n1 ZINC000003947178 132315986 /nfs/dbraw/zinc/31/59/86/132315986.db2.gz QBVNVDXDYGVFOZ-UHFFFAOYSA-N 1 1 208.265 -0.170 50 0 BBAAMO O=S1(=O)C[C@@H](O)[C@H]([NH+]2CCCCC2)C1 ZINC000004011283 342740889 /nfs/dbraw/zinc/74/08/89/342740889.db2.gz SNEPMRMWHXCLPC-RKDXNWHRSA-N 1 1 219.306 -0.370 50 0 BBAAMO O=S1(=O)C[C@H]([NH+]2CCCCC2)[C@H](O)C1 ZINC000004011284 342740752 /nfs/dbraw/zinc/74/07/52/342740752.db2.gz SNEPMRMWHXCLPC-DTWKUNHWSA-N 1 1 219.306 -0.370 50 0 BBAAMO O=S1(=O)C[C@@H](O)[C@H]([NH2+]Cc2cccnc2)C1 ZINC000004092986 342742365 /nfs/dbraw/zinc/74/23/65/342742365.db2.gz HNCRLYXMUJVCNN-NXEZZACHSA-N 1 1 242.300 -0.671 50 0 BBAAMO O=S1(=O)C[C@H]([NH2+]Cc2cccnc2)[C@H](O)C1 ZINC000004092987 342742280 /nfs/dbraw/zinc/74/22/80/342742280.db2.gz HNCRLYXMUJVCNN-VHSXEESVSA-N 1 1 242.300 -0.671 50 0 BBAAMO O=S1(=O)C[C@H](O)[C@H]([NH+]2CCCC2)C1 ZINC000004226042 342744798 /nfs/dbraw/zinc/74/47/98/342744798.db2.gz AWVQGXRYOLGULJ-SFYZADRCSA-N 1 1 205.279 -0.760 50 0 BBAAMO O=S1(=O)C[C@H](O)[C@@H]([NH+]2CCCC2)C1 ZINC000004226043 342744943 /nfs/dbraw/zinc/74/49/43/342744943.db2.gz AWVQGXRYOLGULJ-YUMQZZPRSA-N 1 1 205.279 -0.760 50 0 BBAAMO O=S1(=O)C[C@@H](O)[C@H]([NH+]2CCCC2)C1 ZINC000004226044 182915115 /nfs/dbraw/zinc/91/51/15/182915115.db2.gz AWVQGXRYOLGULJ-HTQZYQBOSA-N 1 1 205.279 -0.760 50 0 BBAAMO O=S1(=O)C[C@H]([NH+]2CCCC2)[C@H](O)C1 ZINC000004226045 342744806 /nfs/dbraw/zinc/74/48/06/342744806.db2.gz AWVQGXRYOLGULJ-JGVFFNPUSA-N 1 1 205.279 -0.760 50 0 BBAAMO CN1C(=O)N(C)[C@H]2SC(N)=[NH+]N[C@@H]21 ZINC000004305217 355521957 /nfs/dbraw/zinc/52/19/57/355521957.db2.gz COMULHUCIGWPIJ-DMTCNVIQSA-N 1 1 201.255 -0.798 50 0 BBAAMO CN1C(=O)N(C)[C@H]2SC(N)=[NH+]N[C@H]21 ZINC000004305224 355522240 /nfs/dbraw/zinc/52/22/40/355522240.db2.gz COMULHUCIGWPIJ-IMJSIDKUSA-N 1 1 201.255 -0.798 50 0 BBAAMO C[NH+]1CCN(c2nc(N)cc3ncnn32)CC1 ZINC000004475781 132239709 /nfs/dbraw/zinc/23/97/09/132239709.db2.gz BZYWGCSHXLDHQL-UHFFFAOYSA-N 1 1 233.279 -0.542 50 0 BBAAMO CC[N@H+]1CCC[C@@H]1CNC(=O)C(=O)NC1CC1 ZINC000004476483 342748305 /nfs/dbraw/zinc/74/83/05/342748305.db2.gz XTGAUKZUFPICIW-SNVBAGLBSA-N 1 1 239.319 -0.135 50 0 BBAAMO CC[N@H+]1CCC[C@H]1CNC(=O)C(=O)NC1CC1 ZINC000004476484 342748328 /nfs/dbraw/zinc/74/83/28/342748328.db2.gz XTGAUKZUFPICIW-JTQLQIEISA-N 1 1 239.319 -0.135 50 0 BBAAMO CC[N@H+]1CCC[C@@H]1CNC(=O)C(=O)NC ZINC000004476489 346601301 /nfs/dbraw/zinc/60/13/01/346601301.db2.gz CPXMBVOJUCHNOD-MRVPVSSYSA-N 1 1 213.281 -0.667 50 0 BBAAMO CC[N@H+]1CCC[C@H]1CNC(=O)C(=O)NC ZINC000004476490 346601374 /nfs/dbraw/zinc/60/13/74/346601374.db2.gz CPXMBVOJUCHNOD-QMMMGPOBSA-N 1 1 213.281 -0.667 50 0 BBAAMO CC1CC[NH+]([C@@H]2CS(=O)(=O)C[C@@H]2O)CC1 ZINC000004760293 168186257 /nfs/dbraw/zinc/18/62/57/168186257.db2.gz YVCTZYMIADLSHD-ZJUUUORDSA-N 1 1 233.333 -0.124 50 0 BBAAMO CC1CC[NH+]([C@H]2CS(=O)(=O)C[C@@H]2O)CC1 ZINC000004760294 168187929 /nfs/dbraw/zinc/18/79/29/168187929.db2.gz YVCTZYMIADLSHD-UWVGGRQHSA-N 1 1 233.333 -0.124 50 0 BBAAMO CC1CC[NH+]([C@@H]2CS(=O)(=O)C[C@H]2O)CC1 ZINC000004760295 168186083 /nfs/dbraw/zinc/18/60/83/168186083.db2.gz YVCTZYMIADLSHD-NXEZZACHSA-N 1 1 233.333 -0.124 50 0 BBAAMO CC1CC[NH+]([C@H]2CS(=O)(=O)C[C@H]2O)CC1 ZINC000004760297 168187998 /nfs/dbraw/zinc/18/79/98/168187998.db2.gz YVCTZYMIADLSHD-VHSXEESVSA-N 1 1 233.333 -0.124 50 0 BBAAMO Nc1nonc1-n1nncc1C[NH+]1CCCC1 ZINC000004770187 384901468 /nfs/dbraw/zinc/90/14/68/384901468.db2.gz DQRFGXAPNUHLSM-UHFFFAOYSA-N 1 1 235.251 -0.172 50 0 BBAAMO C[NH+]1CCN(NC(=O)c2cccnc2)CC1 ZINC000006126064 173093120 /nfs/dbraw/zinc/09/31/20/173093120.db2.gz VRVAICODXVRYKN-UHFFFAOYSA-N 1 1 220.276 -0.026 50 0 BBAAMO NC(=O)C[N@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000006222190 181233272 /nfs/dbraw/zinc/23/32/72/181233272.db2.gz MRVHCCZFXHOQOT-ZJUUUORDSA-N 1 1 247.298 -0.247 50 0 BBAAMO NC(=O)C[N@@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000006222190 181233271 /nfs/dbraw/zinc/23/32/71/181233271.db2.gz MRVHCCZFXHOQOT-ZJUUUORDSA-N 1 1 247.298 -0.247 50 0 BBAAMO O[C@H]1[C@H]([NH2+]Cc2ccccc2)OC[C@H](O)[C@@H]1O ZINC000006223192 183247045 /nfs/dbraw/zinc/24/70/45/183247045.db2.gz GQYUAOVGPQRZHJ-NNYUYHANSA-N 1 1 239.271 -0.785 50 0 BBAAMO CC[C@H](CO)[NH2+]CCN[C@@H](CC)CO ZINC000006411960 384152686 /nfs/dbraw/zinc/15/26/86/384152686.db2.gz AEUTYOVWOVBAKS-AOOOYVTPSA-N 1 1 204.314 -0.293 50 0 investigational BBAAMO C[NH+]1CCN(c2nc3c(nc[nH]c3=O)[nH]2)CC1 ZINC000006493582 173095177 /nfs/dbraw/zinc/09/51/77/173095177.db2.gz DVOUVWHIRJEKMA-UHFFFAOYSA-N 1 1 234.263 -0.602 50 0 BBAAMO COCc1cc(=O)[nH]c(N2CC[NH+](C)CC2)n1 ZINC000006908209 132318398 /nfs/dbraw/zinc/31/83/98/132318398.db2.gz YFVMJQPAYNYNGK-UHFFFAOYSA-N 1 1 238.291 -0.332 50 0 BBAAMO CCOC(=O)[C@@H]1CCC[N@@H+](CC(N)=O)C1 ZINC000007461540 170258623 /nfs/dbraw/zinc/25/86/23/170258623.db2.gz GAYWNRQORIGJSW-MRVPVSSYSA-N 1 1 214.265 -0.253 50 0 BBAAMO CCOC(=O)[C@@H]1CCC[N@H+](CC(N)=O)C1 ZINC000007461540 170258622 /nfs/dbraw/zinc/25/86/22/170258622.db2.gz GAYWNRQORIGJSW-MRVPVSSYSA-N 1 1 214.265 -0.253 50 0 BBAAMO CCOC(=O)[C@H]1CCC[N@@H+](CC(N)=O)C1 ZINC000007461547 170279962 /nfs/dbraw/zinc/27/99/62/170279962.db2.gz GAYWNRQORIGJSW-QMMMGPOBSA-N 1 1 214.265 -0.253 50 0 BBAAMO CCOC(=O)[C@H]1CCC[N@H+](CC(N)=O)C1 ZINC000007461547 170279961 /nfs/dbraw/zinc/27/99/61/170279961.db2.gz GAYWNRQORIGJSW-QMMMGPOBSA-N 1 1 214.265 -0.253 50 0 BBAAMO C[NH+]1CCN(NC(=O)C(=O)NC(C)(C)C)CC1 ZINC000008737470 173089428 /nfs/dbraw/zinc/08/94/28/173089428.db2.gz VEDGXIJPUYWMIL-UHFFFAOYSA-N 1 1 242.323 -0.820 50 0 BBAAMO C[N@H+]1CCc2c(c(=O)[nH]c3nc(N)nc(N)c23)C1 ZINC000009110105 173168657 /nfs/dbraw/zinc/16/86/57/173168657.db2.gz JAZNIIKUFOQZOF-UHFFFAOYSA-N 1 1 246.274 -0.530 50 0 BBAAMO [NH3+]CCS(=O)(=O)Nc1ccccn1 ZINC000011570306 384289248 /nfs/dbraw/zinc/28/92/48/384289248.db2.gz QERRTFFYXUKIHI-UHFFFAOYSA-N 1 1 201.251 -0.218 50 0 BBAAMO COC(=O)CSc1nnc(C[NH3+])o1 ZINC000011847651 342843744 /nfs/dbraw/zinc/84/37/44/342843744.db2.gz LSWOZIFYCDLFPJ-UHFFFAOYSA-N 1 1 203.223 -0.207 50 0 BBAAMO CC[N@@H+](C)C[C@@]1(O)CCCN(CCOC)C1=O ZINC000012058436 347572840 /nfs/dbraw/zinc/57/28/40/347572840.db2.gz XCWFKZOTFFMOEG-LBPRGKRZSA-N 1 1 244.335 -0.062 50 0 BBAAMO CC[N@@H+](C)C[C@]1(O)CCCN(CCOC)C1=O ZINC000012058438 347573240 /nfs/dbraw/zinc/57/32/40/347573240.db2.gz XCWFKZOTFFMOEG-GFCCVEGCSA-N 1 1 244.335 -0.062 50 0 BBAAMO CCn1cc(S(=O)(=O)N2CC[NH2+]CC2)cn1 ZINC000012396150 172190985 /nfs/dbraw/zinc/19/09/85/172190985.db2.gz VPDZENSIHRIXHR-UHFFFAOYSA-N 1 1 244.320 -0.503 50 0 BBAAMO C[C@@H]1C[C@]2(NC(=O)NC2=O)[C@@H](C)C[N@H+]1C ZINC000012437273 177239428 /nfs/dbraw/zinc/23/94/28/177239428.db2.gz PTZHSPUSMKLXAU-PJKMHFRUSA-N 1 1 211.265 -0.075 50 0 BBAAMO COCC(=O)N1CCN(c2[nH+]ccn2C)CC1 ZINC000012444460 174042241 /nfs/dbraw/zinc/04/22/41/174042241.db2.gz AVCQMHIKFBNZTM-UHFFFAOYSA-N 1 1 238.291 -0.285 50 0 BBAAMO O=C([C@@H]1CSC[NH2+]1)N1CCOCC1 ZINC000012879589 342859855 /nfs/dbraw/zinc/85/98/55/342859855.db2.gz WYFRJVROLPDTRO-ZETCQYMHSA-N 1 1 202.279 -0.492 50 0 BBAAMO O=C([C@H]1CSC[NH2+]1)N1CCOCC1 ZINC000012879595 342860059 /nfs/dbraw/zinc/86/00/59/342860059.db2.gz WYFRJVROLPDTRO-SSDOTTSWSA-N 1 1 202.279 -0.492 50 0 BBAAMO NC(=O)C1CC[NH+]([C@@H]2CCOC2=O)CC1 ZINC000012884121 181218111 /nfs/dbraw/zinc/21/81/11/181218111.db2.gz JBPYMHBLKBVVJT-MRVPVSSYSA-N 1 1 212.249 -0.501 50 0 BBAAMO NC(=O)C1CC[NH+]([C@H]2CCOC2=O)CC1 ZINC000012884131 181217335 /nfs/dbraw/zinc/21/73/35/181217335.db2.gz JBPYMHBLKBVVJT-QMMMGPOBSA-N 1 1 212.249 -0.501 50 0 BBAAMO Cn1ccc(S(=O)(=O)N2CC[NH2+]CC2)c1 ZINC000012891409 342860212 /nfs/dbraw/zinc/86/02/12/342860212.db2.gz IGIZBRZOHDBBQX-UHFFFAOYSA-N 1 1 229.305 -0.381 50 0 BBAAMO CS(=O)(=O)N1CC[N@H+]2CCC[C@@H]2C1 ZINC000014223655 387369358 /nfs/dbraw/zinc/36/93/58/387369358.db2.gz OGYDPMHHVNKJRJ-MRVPVSSYSA-N 1 1 204.295 -0.274 50 0 BBAAMO CN1CC(=O)N2CC[N@@H+](CC3CC3)C[C@@H]2C1=O ZINC000014732258 362990085 /nfs/dbraw/zinc/99/00/85/362990085.db2.gz YMXUUUBCHSWUFA-SNVBAGLBSA-N 1 1 237.303 -0.619 50 0 BBAAMO CC(C)C[C@H]1NC(=O)[C@H]2C[NH2+]CCN2C1=O ZINC000014740386 385043248 /nfs/dbraw/zinc/04/32/48/385043248.db2.gz NLDRBVBTFYONSV-RKDXNWHRSA-N 1 1 225.292 -0.669 50 0 BBAAMO CCNC(=O)N1CC[NH+](CCO)CC1 ZINC000014982904 170074695 /nfs/dbraw/zinc/07/46/95/170074695.db2.gz PDZZIHDWNDTOAN-UHFFFAOYSA-N 1 1 201.270 -0.674 50 0 BBAAMO CCCNC(=O)NC(=O)C[NH+]1CCC(O)CC1 ZINC000016338320 169235185 /nfs/dbraw/zinc/23/51/85/169235185.db2.gz JLWYMDOHKVUHHP-UHFFFAOYSA-N 1 1 243.307 -0.321 50 0 BBAAMO CC(C)NC(=O)C[NH+]1CCC(O)CC1 ZINC000016338408 167050894 /nfs/dbraw/zinc/05/08/94/167050894.db2.gz SMPODDVQVVNJSN-UHFFFAOYSA-N 1 1 200.282 -0.032 50 0 BBAAMO COCCNC(=O)C[NH+]1CCC(O)CC1 ZINC000016338409 174320865 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CC[NH+]1CCN([C@H]2CC(=O)NC2=O)CC1 ZINC000019881603 347375407 /nfs/dbraw/zinc/37/54/07/347375407.db2.gz JPCMYTNTHLSCFK-QMMMGPOBSA-N 1 1 211.265 -0.961 50 0 BBAAMO CCN1C(=O)C[C@H](N2CC[NH+](CC)CC2)C1=O ZINC000019881606 342960897 /nfs/dbraw/zinc/96/08/97/342960897.db2.gz PPCBGCXTKTYXCZ-JTQLQIEISA-N 1 1 239.319 -0.229 50 0 BBAAMO OCC[NH+]1CCN(C(=S)NC2CC2)CC1 ZINC000019899337 183075595 /nfs/dbraw/zinc/07/55/95/183075595.db2.gz UERZWZCXOCOREX-UHFFFAOYSA-N 1 1 229.349 -0.367 50 0 BBAAMO Cc1nonc1NC(=O)CN1CC[NH+](C)CC1 ZINC000019928939 342963566 /nfs/dbraw/zinc/96/35/66/342963566.db2.gz NAKYWBQRXXWVOP-UHFFFAOYSA-N 1 1 239.279 -0.436 50 0 BBAAMO Cn1c2ccccc2n(CC(N)=O)c1=[NH2+] ZINC000019939700 347378612 /nfs/dbraw/zinc/37/86/12/347378612.db2.gz ZRAGULGATGLZNV-UHFFFAOYSA-N 1 1 204.233 -0.055 50 0 BBAAMO CCOC(=O)C(=O)N1CC[NH+](CC)CC1 ZINC000019954037 342964337 /nfs/dbraw/zinc/96/43/37/342964337.db2.gz JYMFFXMOWHAVFB-UHFFFAOYSA-N 1 1 214.265 -0.286 50 0 BBAAMO CNC(=S)NCCC[NH+]1CCOCC1 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342981247 /nfs/dbraw/zinc/98/12/47/342981247.db2.gz YSEIVGHIZVXYBP-UHFFFAOYSA-N 1 1 214.265 -0.286 50 0 BBAAMO Nc1cccnc1N1CC[NH+](CCO)CC1 ZINC000020317297 132331135 /nfs/dbraw/zinc/33/11/35/132331135.db2.gz ZAWICVHGOUMQIS-UHFFFAOYSA-N 1 1 222.292 -0.222 50 0 BBAAMO NC(=O)c1cnn(-c2cc[nH+]cc2)c1N ZINC000020388624 181310136 /nfs/dbraw/zinc/31/01/36/181310136.db2.gz SZDYTBKYBFKZIY-UHFFFAOYSA-N 1 1 203.205 -0.052 50 0 BBAAMO CC1CCN([C@H]2[C@@H](C[NH3+])O[C@@H](CO)[C@H]2O)CC1 ZINC000020465975 168185412 /nfs/dbraw/zinc/18/54/12/168185412.db2.gz UFJYWXGQJJEDCO-NOOOWODRSA-N 1 1 244.335 -0.834 50 0 biogenic,in-vitro BBAAMO CCCNC(=O)N1CC[NH+](CCO)CC1 ZINC000020653922 169235233 /nfs/dbraw/zinc/23/52/33/169235233.db2.gz QFGVJDRKHQNAIQ-UHFFFAOYSA-N 1 1 215.297 -0.284 50 0 BBAAMO OCC[NH+]1CCN(c2ncnc3nc[nH]c32)CC1 ZINC000021548877 132332078 /nfs/dbraw/zinc/33/20/78/132332078.db2.gz GSYXUTXBOPAVMZ-UHFFFAOYSA-N 1 1 248.290 -0.533 50 0 BBAAMO OCCN1CCN(C2CC[NH2+]CC2)CC1 ZINC000021953565 183074264 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