smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCN[NH+]=C(C)c1c[nH]c(N)[nH+]1 901250303 582581239 /nfs/dbraw/zinc/58/12/39/582581239.db2.gz PTKAJWBYGWIKCS-UHFFFAOYSA-N 2 2 177.211 -0.061 10 30 ABEELP C#CC[N@@H+](C)C[C@@H](C)[NH3+] 130312487 343866288 /nfs/dbraw/zinc/86/62/88/343866288.db2.gz QMZTYKZWQIFZGH-SSDOTTSWSA-N 2 2 126.203 -0.101 10 30 ABEELP C#CC[N@@H+](C)C[C@H](C)[NH3+] 130312267 343866337 /nfs/dbraw/zinc/86/63/37/343866337.db2.gz QMZTYKZWQIFZGH-ZETCQYMHSA-N 2 2 126.203 -0.101 10 30 ABEELP C#CC[N@H+](C)C[C@H](C)[NH3+] 130312267 343866338 /nfs/dbraw/zinc/86/63/38/343866338.db2.gz QMZTYKZWQIFZGH-ZETCQYMHSA-N 2 2 126.203 -0.101 10 30 ABEELP C#CC[N@@H+](C)[C@H](C)C[NH3+] 82631367 166017349 /nfs/dbraw/zinc/01/73/49/166017349.db2.gz AQZJQPWQPROSFE-SSDOTTSWSA-N 2 2 126.203 -0.101 10 30 ABEELP C#CC[N@H+](C)[C@H](C)C[NH3+] 82631367 166017351 /nfs/dbraw/zinc/01/73/51/166017351.db2.gz AQZJQPWQPROSFE-SSDOTTSWSA-N 2 2 126.203 -0.101 10 30 ABEELP C#CC[N@@H+](C)[C@@H](C)C[NH3+] 82631365 166018388 /nfs/dbraw/zinc/01/83/88/166018388.db2.gz AQZJQPWQPROSFE-ZETCQYMHSA-N 2 2 126.203 -0.101 10 30 ABEELP C#CC[N@H+](C)[C@@H](C)C[NH3+] 82631365 166018389 /nfs/dbraw/zinc/01/83/89/166018389.db2.gz AQZJQPWQPROSFE-ZETCQYMHSA-N 2 2 126.203 -0.101 10 30 ABEELP C#CC[N@H+](C)CC[NH3+] 34516105 166018721 /nfs/dbraw/zinc/01/87/21/166018721.db2.gz KSQZCIPXWCPPJX-UHFFFAOYSA-N 2 2 112.176 -0.490 10 30 ABEELP C#CC[N@@H+](C)CC[NH3+] 34516105 166018724 /nfs/dbraw/zinc/01/87/24/166018724.db2.gz KSQZCIPXWCPPJX-UHFFFAOYSA-N 2 2 112.176 -0.490 10 30 ABEELP C#CC[NH+]1CCC([NH2+]CC(N)=O)CC1 37183944 166019912 /nfs/dbraw/zinc/01/99/12/166019912.db2.gz ZDNACTCZRDFZCF-UHFFFAOYSA-N 2 2 195.266 -0.841 10 30 ABEELP C#CC[NH2+]CC[NH3+] 50523683 166021612 /nfs/dbraw/zinc/02/16/12/166021612.db2.gz BSQBEIRAUMWTPJ-UHFFFAOYSA-N 2 2 98.149 -0.832 10 30 ABEELP C#CC[NH2+]C[C@@H](C)[NH2+]C 53493283 166022541 /nfs/dbraw/zinc/02/25/41/166022541.db2.gz NGITZEXEAUIBCE-SSDOTTSWSA-N 2 2 126.203 -0.183 10 30 ABEELP C#CC[NH2+]CC[NH2+]C 53387838 166022621 /nfs/dbraw/zinc/02/26/21/166022621.db2.gz FKKAVJMZLJDZPK-UHFFFAOYSA-N 2 2 112.176 -0.571 10 30 ABEELP C#CC[NH2+]C[C@@H](C)[NH3+] 53490669 166023155 /nfs/dbraw/zinc/02/31/55/166023155.db2.gz QTLBUBZDTFEABZ-ZCFIWIBFSA-N 2 2 112.176 -0.444 10 30 ABEELP C#CC[NH2+]C[C@@H](O)C[NH+]1CCCC1 37859820 166024150 /nfs/dbraw/zinc/02/41/50/166024150.db2.gz VXGCECBXOZSOCZ-SNVBAGLBSA-N 2 2 182.267 -0.334 10 30 ABEELP C#CC[NH2+]C[C@H](O)C[NH+]1CCCC1 37859819 166024558 /nfs/dbraw/zinc/02/45/58/166024558.db2.gz VXGCECBXOZSOCZ-JTQLQIEISA-N 2 2 182.267 -0.334 10 30 ABEELP C#CC[NH2+]C[C@H](O)C[NH+](CC)CC 37856155 166025110 /nfs/dbraw/zinc/02/51/10/166025110.db2.gz JQWXEEZUPBNTGF-JTQLQIEISA-N 2 2 184.283 -0.088 10 30 ABEELP C#CC[NH2+]C[C@H](C)[NH2+]C 53493282 166025168 /nfs/dbraw/zinc/02/51/68/166025168.db2.gz NGITZEXEAUIBCE-ZETCQYMHSA-N 2 2 126.203 -0.183 10 30 ABEELP C#CC[NH2+]C[C@@H](O)C[NH+](CC)CC 37856154 166025200 /nfs/dbraw/zinc/02/52/00/166025200.db2.gz JQWXEEZUPBNTGF-SNVBAGLBSA-N 2 2 184.283 -0.088 10 30 ABEELP C#CC[NH2+]C[C@H](C)[NH3+] 53490668 166025385 /nfs/dbraw/zinc/02/53/85/166025385.db2.gz QTLBUBZDTFEABZ-LURJTMIESA-N 2 2 112.176 -0.444 10 30 ABEELP C#CC[C@H]([NH3+])C(=O)NCc1[nH]cc[nH+]1 83341754 166034866 /nfs/dbraw/zinc/03/48/66/166034866.db2.gz XZBOXAGNBYJQAG-ZETCQYMHSA-N 2 2 192.222 -0.624 10 30 ABEELP C#C[C@H](C)[NH2+]CC[NH3+] 34452276 166038027 /nfs/dbraw/zinc/03/80/27/166038027.db2.gz CBBYDXIJLXIGFQ-LURJTMIESA-N 2 2 112.176 -0.444 10 30 ABEELP CNC(=[NH2+])NCCc1c[nH]c[nH+]1 29215713 166068906 /nfs/dbraw/zinc/06/89/06/166068906.db2.gz XLKZMYATYWWUPP-UHFFFAOYSA-N 2 2 167.216 -0.514 10 30 ABEELP CNC(=[NH2+])NCCc1c[nH+]c[nH]1 29215713 166068909 /nfs/dbraw/zinc/06/89/09/166068909.db2.gz XLKZMYATYWWUPP-UHFFFAOYSA-N 2 2 167.216 -0.514 10 30 ABEELP C=C1C[NH2+]C[C@H]1[NH2+]C 34476616 166148923 /nfs/dbraw/zinc/14/89/23/166148923.db2.gz JKLCDAJLGMDIJZ-ZCFIWIBFSA-N 2 2 112.176 -0.266 10 30 ABEELP C=CC[NH+]1CCN(C(=O)C[NH2+]C)CC1 40490858 166178268 /nfs/dbraw/zinc/17/82/68/166178268.db2.gz IGRZDMROSIWTFY-UHFFFAOYSA-N 2 2 197.282 -0.464 10 30 ABEELP C=CC[NH+]1CCN(C(=O)[C@@H](C)[NH3+])CC1 40490856 166179030 /nfs/dbraw/zinc/17/90/30/166179030.db2.gz VYJUINMBDXJYAV-SECBINFHSA-N 2 2 197.282 -0.336 10 30 ABEELP C=CC[NH+]1CCN(C(=O)CC[NH3+])CC1 2599556 166179398 /nfs/dbraw/zinc/17/93/98/166179398.db2.gz IFTPWFVUMZZVIZ-UHFFFAOYSA-N 2 2 197.282 -0.335 10 30 ABEELP C=CC[NH+]1CCN(C(=O)[C@H](C)[NH3+])CC1 19687628 166180047 /nfs/dbraw/zinc/18/00/47/166180047.db2.gz VYJUINMBDXJYAV-VIFPVBQESA-N 2 2 197.282 -0.336 10 30 ABEELP C=CC[NH2+]CC(=O)N1CC[NH+](C)CC1 20033792 166187649 /nfs/dbraw/zinc/18/76/49/166187649.db2.gz NBTLFFLAVXZLLA-UHFFFAOYSA-N 2 2 197.282 -0.464 10 30 ABEELP C=CC[C@H]([NH3+])C(=O)NCc1[nH]cc[nH+]1 83342116 166203966 /nfs/dbraw/zinc/20/39/66/166203966.db2.gz LWTFMYYXNHDZNE-ZETCQYMHSA-N 2 2 194.238 -0.071 10 30 ABEELP C=CCn1n[o+]c(NC(C)=O)c1C[NH3+] 83251604 166207009 /nfs/dbraw/zinc/20/70/09/166207009.db2.gz AYIQFMYMUPMEJG-UHFFFAOYSA-O 2 2 197.218 -0.435 10 30 ABEELP CC[N@H+](C)CNC1=[NH+]CCN1 39080807 167142477 /nfs/dbraw/zinc/14/24/77/167142477.db2.gz WGMUVTYYSKWNRF-UHFFFAOYSA-N 2 2 156.233 -0.556 10 30 ABEELP CC[N@@H+](C)CNC1=[NH+]CCN1 39080807 167142479 /nfs/dbraw/zinc/14/24/79/167142479.db2.gz WGMUVTYYSKWNRF-UHFFFAOYSA-N 2 2 156.233 -0.556 10 30 ABEELP CC[NH+]1CCN(CC[C@@H]([NH3+])C#N)CC1 62368549 167211977 /nfs/dbraw/zinc/21/19/77/167211977.db2.gz XNSDPVBURKRMQQ-SNVBAGLBSA-N 2 2 196.298 -0.135 10 30 ABEELP CC[NH+]1CCN(CC[C@H]([NH3+])C#N)CC1 62368546 167214028 /nfs/dbraw/zinc/21/40/28/167214028.db2.gz XNSDPVBURKRMQQ-JTQLQIEISA-N 2 2 196.298 -0.135 10 30 ABEELP N#CCNC(=O)C[NH+]1CCC([NH3+])CC1 36754308 169096914 /nfs/dbraw/zinc/09/69/14/169096914.db2.gz TYSHIDMLAPWCJG-UHFFFAOYSA-N 2 2 196.254 -0.951 10 30 ABEELP N/C(CCC[NH+]1CCOCC1)=[NH+]\O 19479163 169132014 /nfs/dbraw/zinc/13/20/14/169132014.db2.gz ALSUZWPSQNIYQI-UHFFFAOYSA-N 2 2 187.243 -0.155 10 30 ABEELP N/C(NCCn1cc[nH+]c1)=[NH+]\O 52834792 169133366 /nfs/dbraw/zinc/13/33/66/169133366.db2.gz FJMGPBPMTHWCSJ-UHFFFAOYSA-N 2 2 169.188 -0.823 10 30 ABEELP N[NH+]=CNC(=[NH2+])N1CCCCC1 38796525 169140708 /nfs/dbraw/zinc/14/07/08/169140708.db2.gz IOOMXNBRGWVCHG-UHFFFAOYSA-N 2 2 169.232 -0.101 10 30 ABEELP NC(=[NH2+])NC(=[NH2+])Nc1nccs1 20459028 169141229 /nfs/dbraw/zinc/14/12/29/169141229.db2.gz QYTORGOOJMNRFB-UHFFFAOYSA-N 2 2 184.228 -0.237 10 30 ABEELP [NH3+]C[C@@H]1CC[N@H+](CC=O)C1 50250105 169208385 /nfs/dbraw/zinc/20/83/85/169208385.db2.gz BKNIFHQRAWXZMS-ZETCQYMHSA-N 2 2 142.202 -0.534 10 30 ABEELP [NH3+]C[C@@H]1CC[N@@H+](CC=O)C1 50250105 169208387 /nfs/dbraw/zinc/20/83/87/169208387.db2.gz BKNIFHQRAWXZMS-ZETCQYMHSA-N 2 2 142.202 -0.534 10 30 ABEELP [NH3+]C[C@H]1CC[N@H+](CC=O)C1 50250106 169216398 /nfs/dbraw/zinc/21/63/98/169216398.db2.gz BKNIFHQRAWXZMS-SSDOTTSWSA-N 2 2 142.202 -0.534 10 30 ABEELP [NH3+]C[C@H]1CC[N@@H+](CC=O)C1 50250106 169216399 /nfs/dbraw/zinc/21/63/99/169216399.db2.gz BKNIFHQRAWXZMS-SSDOTTSWSA-N 2 2 142.202 -0.534 10 30 ABEELP [NH3+][C@@H]1CCC[N@H+](CCC=O)C1 62541188 169251605 /nfs/dbraw/zinc/25/16/05/169251605.db2.gz LDECCMOUKJAYOS-MRVPVSSYSA-N 2 2 156.229 -0.002 10 30 ABEELP [NH3+][C@@H]1CCC[N@@H+](CCC=O)C1 62541188 169251606 /nfs/dbraw/zinc/25/16/06/169251606.db2.gz LDECCMOUKJAYOS-MRVPVSSYSA-N 2 2 156.229 -0.002 10 30 ABEELP [NH3+][C@@H]1CC[N@H+](CCC=O)C1 62541839 169254980 /nfs/dbraw/zinc/25/49/80/169254980.db2.gz YLBTZKXSGHGJOL-SSDOTTSWSA-N 2 2 142.202 -0.392 10 30 ABEELP [NH3+][C@@H]1CC[N@@H+](CCC=O)C1 62541839 169254981 /nfs/dbraw/zinc/25/49/81/169254981.db2.gz YLBTZKXSGHGJOL-SSDOTTSWSA-N 2 2 142.202 -0.392 10 30 ABEELP [NH3+][C@H]1CCC[N@H+](CCC=O)C1 62541184 169272063 /nfs/dbraw/zinc/27/20/63/169272063.db2.gz LDECCMOUKJAYOS-QMMMGPOBSA-N 2 2 156.229 -0.002 10 30 ABEELP [NH3+][C@H]1CCC[N@@H+](CCC=O)C1 62541184 169272064 /nfs/dbraw/zinc/27/20/64/169272064.db2.gz LDECCMOUKJAYOS-QMMMGPOBSA-N 2 2 156.229 -0.002 10 30 ABEELP [NH3+][C@H]1CC[N@H+](CCC=O)C1 62541841 169274374 /nfs/dbraw/zinc/27/43/74/169274374.db2.gz YLBTZKXSGHGJOL-ZETCQYMHSA-N 2 2 142.202 -0.392 10 30 ABEELP [NH3+][C@H]1CC[N@@H+](CCC=O)C1 62541841 169274376 /nfs/dbraw/zinc/27/43/76/169274376.db2.gz YLBTZKXSGHGJOL-ZETCQYMHSA-N 2 2 142.202 -0.392 10 30 ABEELP O=CCC[N@@H+]1CCC[NH2+]CC1 62541508 169396412 /nfs/dbraw/zinc/39/64/12/169396412.db2.gz XWBMWSHBBFEDOS-UHFFFAOYSA-N 2 2 156.229 -0.129 10 30 ABEELP O=CCC[N@H+]1CCC[NH2+]CC1 62541508 169396413 /nfs/dbraw/zinc/39/64/13/169396413.db2.gz XWBMWSHBBFEDOS-UHFFFAOYSA-N 2 2 156.229 -0.129 10 30 ABEELP N#CCC[NH2+]CCC[NH3+] 13550032 171028260 /nfs/dbraw/zinc/02/82/60/171028260.db2.gz MEQHCCFDNHLMRV-UHFFFAOYSA-N 2 2 127.191 -0.162 10 30 ABEELP C#CCNC(=O)C[NH+]1CCC([NH3+])CC1 36754323 171038505 /nfs/dbraw/zinc/03/85/05/171038505.db2.gz BBQNIIZBTVENSY-UHFFFAOYSA-N 2 2 195.266 -0.841 10 30 ABEELP C#CC[NH+]1CCN(C(=O)[C@H](C)[NH3+])CC1 37822782 171066582 /nfs/dbraw/zinc/06/65/82/171066582.db2.gz UZRMCNDMDDWGDO-VIFPVBQESA-N 2 2 195.266 -0.889 10 30 ABEELP N#C[C@@H]([NH3+])Cn1cc[nH+]c1 45321450 171092398 /nfs/dbraw/zinc/09/23/98/171092398.db2.gz FQCPTXVVAHPFJB-ZCFIWIBFSA-N 2 2 136.158 -0.266 10 30 ABEELP N#C[C@H]([NH3+])Cn1cc[nH+]c1 45321454 171092414 /nfs/dbraw/zinc/09/24/14/171092414.db2.gz FQCPTXVVAHPFJB-LURJTMIESA-N 2 2 136.158 -0.266 10 30 ABEELP CN(C[C@H]([NH3+])C#N)C1CC[NH+](C)CC1 45307820 171092438 /nfs/dbraw/zinc/09/24/38/171092438.db2.gz MDTBOLSPVMVHDZ-SECBINFHSA-N 2 2 196.298 -0.137 10 30 ABEELP CN(C[C@@H]([NH3+])C#N)C1CC[NH+](C)CC1 45307823 171092736 /nfs/dbraw/zinc/09/27/36/171092736.db2.gz MDTBOLSPVMVHDZ-VIFPVBQESA-N 2 2 196.298 -0.137 10 30 ABEELP [NH3+]C1CC[NH+](CC=O)CC1 50158367 171095563 /nfs/dbraw/zinc/09/55/63/171095563.db2.gz XAGFMEPHLSCBCW-UHFFFAOYSA-N 2 2 142.202 -0.392 10 30 ABEELP C#CCC[N@H+](C)CC[NH3+] 54418157 171099094 /nfs/dbraw/zinc/09/90/94/171099094.db2.gz BHQGRDXLVIXEFR-UHFFFAOYSA-N 2 2 126.203 -0.100 10 30 ABEELP C#CCC[N@@H+](C)CC[NH3+] 54418157 171099096 /nfs/dbraw/zinc/09/90/96/171099096.db2.gz BHQGRDXLVIXEFR-UHFFFAOYSA-N 2 2 126.203 -0.100 10 30 ABEELP C#CC[NH+]1CCN(C(=O)CC[NH3+])CC1 37822777 171153451 /nfs/dbraw/zinc/15/34/51/171153451.db2.gz ZQCMQLXWDQIRCP-UHFFFAOYSA-N 2 2 195.266 -0.887 10 30 ABEELP C#CC[NH+]1CCN(C(=O)[C@@H](C)[NH3+])CC1 37822783 171153672 /nfs/dbraw/zinc/15/36/72/171153672.db2.gz UZRMCNDMDDWGDO-SECBINFHSA-N 2 2 195.266 -0.889 10 30 ABEELP C#CCC[N@@H+]1CCO[C@H](C[NH3+])C1 82633280 171173662 /nfs/dbraw/zinc/17/36/62/171173662.db2.gz FVYDVZUFYPLQMO-SECBINFHSA-N 2 2 168.240 -0.331 10 30 ABEELP C#CCC[N@H+]1CCO[C@H](C[NH3+])C1 82633280 171173664 /nfs/dbraw/zinc/17/36/64/171173664.db2.gz FVYDVZUFYPLQMO-SECBINFHSA-N 2 2 168.240 -0.331 10 30 ABEELP C#CCC[N@@H+]1CCO[C@@H](C[NH3+])C1 82633283 171173990 /nfs/dbraw/zinc/17/39/90/171173990.db2.gz FVYDVZUFYPLQMO-VIFPVBQESA-N 2 2 168.240 -0.331 10 30 ABEELP C#CCC[N@H+]1CCO[C@@H](C[NH3+])C1 82633283 171173993 /nfs/dbraw/zinc/17/39/93/171173993.db2.gz FVYDVZUFYPLQMO-VIFPVBQESA-N 2 2 168.240 -0.331 10 30 ABEELP C#C[C@@H](C)[NH2+]CC[NH3+] 34452278 171212776 /nfs/dbraw/zinc/21/27/76/171212776.db2.gz CBBYDXIJLXIGFQ-ZCFIWIBFSA-N 2 2 112.176 -0.444 10 30 ABEELP CC[NH+]1CCN(C(NC)=[NH+]N)CC1 164632616 344248232 /nfs/dbraw/zinc/24/82/32/344248232.db2.gz UQGLDJJMZZMQCH-UHFFFAOYSA-N 2 2 185.275 -0.927 10 30 ABEELP O=C[C@H]1C=[NH+]C=CN1N1CC[NH2+]CC1 215635745 344390739 /nfs/dbraw/zinc/39/07/39/344390739.db2.gz GQLCAPHBUANCNN-SECBINFHSA-N 2 2 194.238 -0.768 10 30 ABEELP O=C[C@@H]1C=[NH+]C=CN1N1CC[NH2+]CC1 215635798 344390799 /nfs/dbraw/zinc/39/07/99/344390799.db2.gz GQLCAPHBUANCNN-VIFPVBQESA-N 2 2 194.238 -0.768 10 30 ABEELP C#CC[C@H]([NH3+])[C@H]1C[N@H+](C)CCO1 217898387 344408137 /nfs/dbraw/zinc/40/81/37/344408137.db2.gz JSAZZUHCSOBEIK-DTWKUNHWSA-N 2 2 168.240 -0.332 10 30 ABEELP C#CC[C@H]([NH3+])[C@H]1C[N@@H+](C)CCO1 217898387 344408138 /nfs/dbraw/zinc/40/81/38/344408138.db2.gz JSAZZUHCSOBEIK-DTWKUNHWSA-N 2 2 168.240 -0.332 10 30 ABEELP C=C[C@H]([NH3+])[C@@H]1C[N@H+](C)CCO1 217876623 344407556 /nfs/dbraw/zinc/40/75/56/344407556.db2.gz WOBJJTKIEXARNO-YUMQZZPRSA-N 2 2 156.229 -0.170 10 30 ABEELP C=C[C@H]([NH3+])[C@@H]1C[N@@H+](C)CCO1 217876623 344407558 /nfs/dbraw/zinc/40/75/58/344407558.db2.gz WOBJJTKIEXARNO-YUMQZZPRSA-N 2 2 156.229 -0.170 10 30 ABEELP C=C[C@H]([NH3+])[C@H]1C[N@H+](C)CCO1 217876706 344407619 /nfs/dbraw/zinc/40/76/19/344407619.db2.gz WOBJJTKIEXARNO-JGVFFNPUSA-N 2 2 156.229 -0.170 10 30 ABEELP C=C[C@H]([NH3+])[C@H]1C[N@@H+](C)CCO1 217876706 344407620 /nfs/dbraw/zinc/40/76/20/344407620.db2.gz WOBJJTKIEXARNO-JGVFFNPUSA-N 2 2 156.229 -0.170 10 30 ABEELP C#CC[C@H]([NH3+])[C@@H]1C[N@@H+](C)CCN1C 226071100 344492189 /nfs/dbraw/zinc/49/21/89/344492189.db2.gz QMUGYFHKTOMNOL-UWVGGRQHSA-N 2 2 181.283 -0.417 10 30 ABEELP C#CC[C@H]([NH3+])[C@@H]1C[N@H+](C)CCN1C 226071100 344492190 /nfs/dbraw/zinc/49/21/90/344492190.db2.gz QMUGYFHKTOMNOL-UWVGGRQHSA-N 2 2 181.283 -0.417 10 30 ABEELP C#CCN1CC[N@H+](C)C[C@@H]1C[NH3+] 226620761 344508484 /nfs/dbraw/zinc/50/84/84/344508484.db2.gz YKXMBMANSZIRNA-VIFPVBQESA-N 2 2 167.256 -0.806 10 30 ABEELP C#C[C@H](C)[NH+]1CC(N2CC[NH2+]CC2)C1 229562300 344604491 /nfs/dbraw/zinc/60/44/91/344604491.db2.gz NSSPGJPBYKBVSD-JTQLQIEISA-N 2 2 193.294 -0.403 10 30 ABEELP C#CC[NH2+]C[C@@H]1CCC[NH2+]1 232477204 344680068 /nfs/dbraw/zinc/68/00/68/344680068.db2.gz QKSHYMJZUYCWKX-QMMMGPOBSA-N 2 2 138.214 -0.039 10 30 ABEELP C#CC[N@H+]1C[C@@H](C)[C@@H]([NH3+])C1 235353507 344745551 /nfs/dbraw/zinc/74/55/51/344745551.db2.gz ATRUBUWKBGAKPE-SFYZADRCSA-N 2 2 138.214 -0.101 10 30 ABEELP C#CC[N@@H+]1C[C@@H](C)[C@@H]([NH3+])C1 235353507 344745552 /nfs/dbraw/zinc/74/55/52/344745552.db2.gz ATRUBUWKBGAKPE-SFYZADRCSA-N 2 2 138.214 -0.101 10 30 ABEELP C[C@@H]1C[N@H+](C)CCN1CC[C@@H]([NH3+])C#N 235477822 344750974 /nfs/dbraw/zinc/75/09/74/344750974.db2.gz MXGYMMJPURKERA-NXEZZACHSA-N 2 2 196.298 -0.137 10 30 ABEELP C[C@@H]1C[N@@H+](C)CCN1CC[C@@H]([NH3+])C#N 235477822 344750975 /nfs/dbraw/zinc/75/09/75/344750975.db2.gz MXGYMMJPURKERA-NXEZZACHSA-N 2 2 196.298 -0.137 10 30 ABEELP C#CC[NH2+]C1(C[NH3+])CC1 236208234 344777777 /nfs/dbraw/zinc/77/77/77/344777777.db2.gz LKPQVIGAQWGBEH-UHFFFAOYSA-N 2 2 124.187 -0.300 10 30 ABEELP C[C@@H](C#N)N1CC[N@H+](C)C[C@H]1C[NH3+] 251052357 344845312 /nfs/dbraw/zinc/84/53/12/344845312.db2.gz SMPFBPNXLIACDQ-DTWKUNHWSA-N 2 2 182.271 -0.527 10 30 ABEELP C[C@@H](C#N)N1CC[N@@H+](C)C[C@H]1C[NH3+] 251052357 344845313 /nfs/dbraw/zinc/84/53/13/344845313.db2.gz SMPFBPNXLIACDQ-DTWKUNHWSA-N 2 2 182.271 -0.527 10 30 ABEELP C[C@H](C#N)N1CC[N@H+](C)C[C@H]1C[NH3+] 251052359 344845315 /nfs/dbraw/zinc/84/53/15/344845315.db2.gz SMPFBPNXLIACDQ-RKDXNWHRSA-N 2 2 182.271 -0.527 10 30 ABEELP C[C@H](C#N)N1CC[N@@H+](C)C[C@H]1C[NH3+] 251052359 344845316 /nfs/dbraw/zinc/84/53/16/344845316.db2.gz SMPFBPNXLIACDQ-RKDXNWHRSA-N 2 2 182.271 -0.527 10 30 ABEELP C#C[C@@H](C)N1CC[N@@H+](C)C[C@H]1C[NH3+] 252936643 344919888 /nfs/dbraw/zinc/91/98/88/344919888.db2.gz GEZICYIBUMAYTP-NXEZZACHSA-N 2 2 181.283 -0.417 10 30 ABEELP N/C(C[C@@H]1CC[NH2+]C1)=[NH+]\O 306614123 345487696 /nfs/dbraw/zinc/48/76/96/345487696.db2.gz OLGARILPWADQQF-YFKPBYRVSA-N 2 2 143.190 -0.268 10 30 ABEELP C#C[C@H](C)[N@@H+]1CC[NH2+]C[C@H](O)C1 307025434 345761828 /nfs/dbraw/zinc/76/18/28/345761828.db2.gz XBWBLCZSRJKNDJ-IUCAKERBSA-N 2 2 168.240 -0.726 10 30 ABEELP C#C[C@H](C)[N@H+]1CC[NH2+]C[C@H](O)C1 307025434 345761829 /nfs/dbraw/zinc/76/18/29/345761829.db2.gz XBWBLCZSRJKNDJ-IUCAKERBSA-N 2 2 168.240 -0.726 10 30 ABEELP C#C[C@@H](C)[N@@H+]1CC[NH2+]C[C@H](O)C1 307025432 345761833 /nfs/dbraw/zinc/76/18/33/345761833.db2.gz XBWBLCZSRJKNDJ-BDAKNGLRSA-N 2 2 168.240 -0.726 10 30 ABEELP C#C[C@@H](C)[N@H+]1CC[NH2+]C[C@H](O)C1 307025432 345761834 /nfs/dbraw/zinc/76/18/34/345761834.db2.gz XBWBLCZSRJKNDJ-BDAKNGLRSA-N 2 2 168.240 -0.726 10 30 ABEELP C#C[C@H](C)[N@@H+]1CC[NH2+]C[C@@H](O)C1 307025433 345761855 /nfs/dbraw/zinc/76/18/55/345761855.db2.gz XBWBLCZSRJKNDJ-DTWKUNHWSA-N 2 2 168.240 -0.726 10 30 ABEELP C#C[C@H]([NH3+])Cn1cc[nH+]c1 307035052 345768479 /nfs/dbraw/zinc/76/84/79/345768479.db2.gz UPTOSNSYZNSXRI-ZETCQYMHSA-N 2 2 135.170 -0.156 10 30 ABEELP C=C[C@@H](C)[N@@H+]1CC[NH2+]C[C@H](O)C1 307393488 346013473 /nfs/dbraw/zinc/01/34/73/346013473.db2.gz LYXIDSDMRDGIBN-BDAKNGLRSA-N 2 2 170.256 -0.173 10 30 ABEELP C#CC1(O)CC[NH+]([C@H](C)C[NH3+])CC1 575594005 352847259 /nfs/dbraw/zinc/84/72/59/352847259.db2.gz ATWQERQLYPJDFT-SECBINFHSA-N 2 2 182.267 -0.206 10 30 ABEELP C#CC1(O)CC[NH+]([C@@H](C)C[NH3+])CC1 575594006 352847268 /nfs/dbraw/zinc/84/72/68/352847268.db2.gz ATWQERQLYPJDFT-VIFPVBQESA-N 2 2 182.267 -0.206 10 30 ABEELP CC#CC[NH2+]CC[NH3+] 51663770 343290726 /nfs/dbraw/zinc/29/07/26/343290726.db2.gz SXVFCFSVHJPQCI-UHFFFAOYSA-N 2 2 112.176 -0.442 10 30 ABEELP Cn1c[nH+]c(CCNC(N)=[NH2+])c1 60098712 343350960 /nfs/dbraw/zinc/35/09/60/343350960.db2.gz ZSMXAHAJCNOLPB-UHFFFAOYSA-N 2 2 167.216 -0.764 10 30 ABEELP C[N@@H+]1CC[C@@](C#N)(N2CC[NH2+]CC2)C1 61990836 343368786 /nfs/dbraw/zinc/36/87/86/343368786.db2.gz KAVDPOAYPAPETF-JTQLQIEISA-N 2 2 194.282 -0.511 10 30 ABEELP C[N@H+]1CC[C@@](C#N)(N2CC[NH2+]CC2)C1 61990836 343368787 /nfs/dbraw/zinc/36/87/87/343368787.db2.gz KAVDPOAYPAPETF-JTQLQIEISA-N 2 2 194.282 -0.511 10 30 ABEELP C[N@@H+]1CC[C@](C#N)(N2CC[NH2+]CC2)C1 61990837 343368893 /nfs/dbraw/zinc/36/88/93/343368893.db2.gz KAVDPOAYPAPETF-SNVBAGLBSA-N 2 2 194.282 -0.511 10 30 ABEELP C[N@H+]1CC[C@](C#N)(N2CC[NH2+]CC2)C1 61990837 343368895 /nfs/dbraw/zinc/36/88/95/343368895.db2.gz KAVDPOAYPAPETF-SNVBAGLBSA-N 2 2 194.282 -0.511 10 30 ABEELP C[N@@H+]1CCCN(CC[C@H]([NH3+])C#N)CC1 62369439 343374011 /nfs/dbraw/zinc/37/40/11/343374011.db2.gz JSAGTUIXCPBIMN-JTQLQIEISA-N 2 2 196.298 -0.135 10 30 ABEELP C[N@H+]1CCCN(CC[C@H]([NH3+])C#N)CC1 62369439 343374013 /nfs/dbraw/zinc/37/40/13/343374013.db2.gz JSAGTUIXCPBIMN-JTQLQIEISA-N 2 2 196.298 -0.135 10 30 ABEELP N#CCn1cc[nH+]c1CC[NH3+] 62802695 343380594 /nfs/dbraw/zinc/38/05/94/343380594.db2.gz LGIQLLZXNXDEJN-UHFFFAOYSA-N 2 2 150.185 -0.092 10 30 ABEELP C[NH+](C)[C@H]1CCN(C[C@@](C)([NH3+])C#N)C1 62968421 343389111 /nfs/dbraw/zinc/38/91/11/343389111.db2.gz UTFAUGQLJATIDJ-UWVGGRQHSA-N 2 2 196.298 -0.137 10 30 ABEELP C[NH+](C)[C@@H]1CCN(C[C@H]([NH3+])C#N)C1 62968451 343389255 /nfs/dbraw/zinc/38/92/55/343389255.db2.gz DKFKHWVTDUPGAB-RKDXNWHRSA-N 2 2 182.271 -0.527 10 30 ABEELP C[NH+](C)[C@H]1CCN(C[C@](C)([NH3+])C#N)C1 62968422 343389286 /nfs/dbraw/zinc/38/92/86/343389286.db2.gz UTFAUGQLJATIDJ-VHSXEESVSA-N 2 2 196.298 -0.137 10 30 ABEELP C[NH+](C)[C@H]1CCN(C[C@H]([NH3+])C#N)C1 62968452 343389580 /nfs/dbraw/zinc/38/95/80/343389580.db2.gz DKFKHWVTDUPGAB-BDAKNGLRSA-N 2 2 182.271 -0.527 10 30 ABEELP C[NH2+]CCC/C(N)=[NH+]\O 70603443 343501789 /nfs/dbraw/zinc/50/17/89/343501789.db2.gz GYZYBFVOIHBKTB-UHFFFAOYSA-N 2 2 131.179 -0.268 10 30 ABEELP 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/nfs/dbraw/zinc/79/98/40/343799840.db2.gz VQYRKWYWCKXYAW-SNVBAGLBSA-N 2 2 182.267 -0.070 10 30 ABEELP CC#CC[N@@H+](C)C[C@H]1C[NH2+]CCO1 126894578 343799841 /nfs/dbraw/zinc/79/98/41/343799841.db2.gz VQYRKWYWCKXYAW-SNVBAGLBSA-N 2 2 182.267 -0.070 10 30 ABEELP C#CC[N@H+](C)C[C@@H](C)[NH3+] 130312487 343866290 /nfs/dbraw/zinc/86/62/90/343866290.db2.gz QMZTYKZWQIFZGH-SSDOTTSWSA-N 2 2 126.203 -0.101 10 30 ABEELP C#C[C@@H]([NH3+])[C@@H]1C[N@@H+](C)CCCN1C 132305342 343896188 /nfs/dbraw/zinc/89/61/88/343896188.db2.gz CNKHYRADQNZXFB-ZJUUUORDSA-N 2 2 181.283 -0.417 10 30 ABEELP C#C[C@@H]([NH3+])[C@@H]1C[N@H+](C)CCCN1C 132305342 343896189 /nfs/dbraw/zinc/89/61/89/343896189.db2.gz CNKHYRADQNZXFB-ZJUUUORDSA-N 2 2 181.283 -0.417 10 30 ABEELP Cc1[nH+]c[nH]c1CNC(N)=[NH2+] 144753208 344029324 /nfs/dbraw/zinc/02/93/24/344029324.db2.gz RANYZMJUJXUOQA-UHFFFAOYSA-N 2 2 153.189 -0.508 10 30 ABEELP CNC(=[NH2+])NCc1[nH]c[nH+]c1C 149378204 344064453 /nfs/dbraw/zinc/06/44/53/344064453.db2.gz 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C#CC[N@H+](C)CC1C[NH2+]C1 165266453 344261132 /nfs/dbraw/zinc/26/11/32/344261132.db2.gz IJFGFCOYOSJBKZ-UHFFFAOYSA-N 2 2 138.214 -0.229 10 30 ABEELP N[NH+]=C(NCc1c[nH+]c[nH]1)NC1CC1 165488759 344265190 /nfs/dbraw/zinc/26/51/90/344265190.db2.gz SHEOXEPQQAWLLD-UHFFFAOYSA-N 2 2 194.242 -0.519 10 30 ABEELP C#C[C@@H](C)[NH2+][C@@H]1CC[NH2+]C1 166465527 344282390 /nfs/dbraw/zinc/28/23/90/344282390.db2.gz DAWOIILKHFUDRK-HTQZYQBOSA-N 2 2 138.214 -0.040 10 30 ABEELP C#C[C@H](C)[NH2+][C@H]1CC[NH2+]C1 166465633 344282460 /nfs/dbraw/zinc/28/24/60/344282460.db2.gz DAWOIILKHFUDRK-YUMQZZPRSA-N 2 2 138.214 -0.040 10 30 ABEELP C#C[C@@H](C)[NH2+][C@H]1CC[NH2+]C1 166465748 344282678 /nfs/dbraw/zinc/28/26/78/344282678.db2.gz DAWOIILKHFUDRK-SFYZADRCSA-N 2 2 138.214 -0.040 10 30 ABEELP C#C[C@H](C)[NH2+][C@@H]1CC[NH2+]C1 166465420 344282691 /nfs/dbraw/zinc/28/26/91/344282691.db2.gz DAWOIILKHFUDRK-JGVFFNPUSA-N 2 2 138.214 -0.040 10 30 ABEELP C#C[C@H](C)[NH2+][C@H](C)C[NH3+] 166584185 344284969 /nfs/dbraw/zinc/28/49/69/344284969.db2.gz UGEDWQMIWLAJMZ-NKWVEPMBSA-N 2 2 126.203 -0.055 10 30 ABEELP C#C[C@@H](C)[NH2+][C@@H](C)C[NH3+] 166584305 344285007 /nfs/dbraw/zinc/28/50/07/344285007.db2.gz UGEDWQMIWLAJMZ-RQJHMYQMSA-N 2 2 126.203 -0.055 10 30 ABEELP C#C[C@H](C)[NH2+][C@@H](C)C[NH3+] 166584067 344285112 /nfs/dbraw/zinc/28/51/12/344285112.db2.gz UGEDWQMIWLAJMZ-BQBZGAKWSA-N 2 2 126.203 -0.055 10 30 ABEELP C#C[C@@H](C)[NH2+][C@H](C)C[NH3+] 166584410 344285129 /nfs/dbraw/zinc/28/51/29/344285129.db2.gz UGEDWQMIWLAJMZ-RNFRBKRXSA-N 2 2 126.203 -0.055 10 30 ABEELP C=CCOCC(C[NH3+])(C[NH3+])C[NH3+] 167441532 344305401 /nfs/dbraw/zinc/30/54/01/344305401.db2.gz FLWMKNFWRHITCO-UHFFFAOYSA-N 3 2 173.260 -0.949 10 30 ABEELP CC#CC[NH2+][C@H]1CC[NH2+]C1 167699467 344312054 /nfs/dbraw/zinc/31/20/54/344312054.db2.gz HLRKRQHXJCTZAZ-QMMMGPOBSA-N 2 2 138.214 -0.039 10 30 ABEELP CC#CC[NH2+][C@@H]1CC[NH2+]C1 167699379 344312162 /nfs/dbraw/zinc/31/21/62/344312162.db2.gz HLRKRQHXJCTZAZ-MRVPVSSYSA-N 2 2 138.214 -0.039 10 30 ABEELP CC#CC[NH2+][C@H](C)C[NH3+] 167796241 344314291 /nfs/dbraw/zinc/31/42/91/344314291.db2.gz YXWARXIWIBUUCQ-SSDOTTSWSA-N 2 2 126.203 -0.054 10 30 ABEELP CC#CC[NH2+][C@@H](C)C[NH3+] 167796127 344314524 /nfs/dbraw/zinc/31/45/24/344314524.db2.gz YXWARXIWIBUUCQ-ZETCQYMHSA-N 2 2 126.203 -0.054 10 30 ABEELP C#CC[C@H]([NH3+])[C@@H]1C[N@H+](C)CCO1 217898315 344408012 /nfs/dbraw/zinc/40/80/12/344408012.db2.gz JSAZZUHCSOBEIK-IUCAKERBSA-N 2 2 168.240 -0.332 10 30 ABEELP C#CC[C@H]([NH3+])[C@@H]1C[N@@H+](C)CCO1 217898315 344408014 /nfs/dbraw/zinc/40/80/14/344408014.db2.gz JSAZZUHCSOBEIK-IUCAKERBSA-N 2 2 168.240 -0.332 10 30 ABEELP C[N@@H+]1CCCN(CC[C@@H]([NH3+])C#N)CC1 218513938 344413306 /nfs/dbraw/zinc/41/33/06/344413306.db2.gz JSAGTUIXCPBIMN-SNVBAGLBSA-N 2 2 196.298 -0.135 10 30 ABEELP C[N@H+]1CCCN(CC[C@@H]([NH3+])C#N)CC1 218513938 344413308 /nfs/dbraw/zinc/41/33/08/344413308.db2.gz JSAGTUIXCPBIMN-SNVBAGLBSA-N 2 2 196.298 -0.135 10 30 ABEELP C=CC[N@H+]1CC[NH2+]C[C@@H](O)C1 218629635 344414389 /nfs/dbraw/zinc/41/43/89/344414389.db2.gz RVSGBWBXNQGLQX-MRVPVSSYSA-N 2 2 156.229 -0.562 10 30 ABEELP C=CC[N@@H+]1CC[NH2+]C[C@@H](O)C1 218629635 344414390 /nfs/dbraw/zinc/41/43/90/344414390.db2.gz RVSGBWBXNQGLQX-MRVPVSSYSA-N 2 2 156.229 -0.562 10 30 ABEELP C=CC[N@H+]1CC[NH2+]C[C@H](O)C1 218629562 344414535 /nfs/dbraw/zinc/41/45/35/344414535.db2.gz RVSGBWBXNQGLQX-QMMMGPOBSA-N 2 2 156.229 -0.562 10 30 ABEELP C=CC[N@@H+]1CC[NH2+]C[C@H](O)C1 218629562 344414536 /nfs/dbraw/zinc/41/45/36/344414536.db2.gz RVSGBWBXNQGLQX-QMMMGPOBSA-N 2 2 156.229 -0.562 10 30 ABEELP C[NH+](C)[C@H]1CCN(C[C@@H]([NH3+])C#N)C1 220163458 344430975 /nfs/dbraw/zinc/43/09/75/344430975.db2.gz DKFKHWVTDUPGAB-IUCAKERBSA-N 2 2 182.271 -0.527 10 30 ABEELP C[NH+](C)[C@@H]1CCN(C[C@@H]([NH3+])C#N)C1 220163393 344431006 /nfs/dbraw/zinc/43/10/06/344431006.db2.gz DKFKHWVTDUPGAB-DTWKUNHWSA-N 2 2 182.271 -0.527 10 30 ABEELP C[NH+](C)[C@@H]1CCN(C[C@@](C)([NH3+])C#N)C1 220161330 344431066 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CNKHYRADQNZXFB-UWVGGRQHSA-N 2 2 181.283 -0.417 10 30 ABEELP C#C[C@H]([NH3+])[C@@H]1C[N@H+](C)CCCN1C 227684557 344544353 /nfs/dbraw/zinc/54/43/53/344544353.db2.gz CNKHYRADQNZXFB-UWVGGRQHSA-N 2 2 181.283 -0.417 10 30 ABEELP C#C[C@@H]([NH3+])[C@H]1C[N@@H+](C)CCCN1C 227684561 344544436 /nfs/dbraw/zinc/54/44/36/344544436.db2.gz CNKHYRADQNZXFB-NXEZZACHSA-N 2 2 181.283 -0.417 10 30 ABEELP C#C[C@H]([NH3+])[C@H]1C[N@@H+](C)CCCN1C 227684565 344544399 /nfs/dbraw/zinc/54/43/99/344544399.db2.gz CNKHYRADQNZXFB-VHSXEESVSA-N 2 2 181.283 -0.417 10 30 ABEELP C#C[C@H]([NH3+])[C@H]1C[N@H+](C)CCCN1C 227684565 344544401 /nfs/dbraw/zinc/54/44/01/344544401.db2.gz CNKHYRADQNZXFB-VHSXEESVSA-N 2 2 181.283 -0.417 10 30 ABEELP C#C[C@@H]([NH3+])[C@H]1C[N@H+](C)CCCN1C 227684561 344544438 /nfs/dbraw/zinc/54/44/38/344544438.db2.gz CNKHYRADQNZXFB-NXEZZACHSA-N 2 2 181.283 -0.417 10 30 ABEELP C#C[C@@H](C)[N@H+](C)CC[NH3+] 229559637 344603943 /nfs/dbraw/zinc/60/39/43/344603943.db2.gz NVPJHHIECWDHKT-SSDOTTSWSA-N 2 2 126.203 -0.101 10 30 ABEELP C#C[C@@H](C)[N@@H+](C)CC[NH3+] 229559637 344603944 /nfs/dbraw/zinc/60/39/44/344603944.db2.gz NVPJHHIECWDHKT-SSDOTTSWSA-N 2 2 126.203 -0.101 10 30 ABEELP C#C[C@H](C)[N@H+](C)CC[NH3+] 229559629 344603981 /nfs/dbraw/zinc/60/39/81/344603981.db2.gz NVPJHHIECWDHKT-ZETCQYMHSA-N 2 2 126.203 -0.101 10 30 ABEELP C#C[C@H](C)[N@@H+](C)CC[NH3+] 229559629 344603983 /nfs/dbraw/zinc/60/39/83/344603983.db2.gz NVPJHHIECWDHKT-ZETCQYMHSA-N 2 2 126.203 -0.101 10 30 ABEELP C#C[C@@H](C)N1CC[N@H+](C)C[C@@H]1C[NH3+] 229563303 344604352 /nfs/dbraw/zinc/60/43/52/344604352.db2.gz GEZICYIBUMAYTP-ZJUUUORDSA-N 2 2 181.283 -0.417 10 30 ABEELP C#C[C@@H](C)N1CC[N@@H+](C)C[C@@H]1C[NH3+] 229563303 344604354 /nfs/dbraw/zinc/60/43/54/344604354.db2.gz GEZICYIBUMAYTP-ZJUUUORDSA-N 2 2 181.283 -0.417 10 30 ABEELP C#C[C@@H](C)[NH+]1CC(N2CC[NH2+]CC2)C1 229562303 344604363 /nfs/dbraw/zinc/60/43/63/344604363.db2.gz NSSPGJPBYKBVSD-SNVBAGLBSA-N 2 2 193.294 -0.403 10 30 ABEELP C#C[C@@H](C)[N@@H+](C)C[C@@H]1C[NH2+]CCO1 229563502 344604380 /nfs/dbraw/zinc/60/43/80/344604380.db2.gz MESAKYCGUWFPKL-ZJUUUORDSA-N 2 2 182.267 -0.072 10 30 ABEELP C#C[C@H](C)N1CC[N@H+](C)C[C@@H]1C[NH3+] 229563298 344604416 /nfs/dbraw/zinc/60/44/16/344604416.db2.gz GEZICYIBUMAYTP-UWVGGRQHSA-N 2 2 181.283 -0.417 10 30 ABEELP C#C[C@H](C)N1CC[N@@H+](C)C[C@@H]1C[NH3+] 229563298 344604418 /nfs/dbraw/zinc/60/44/18/344604418.db2.gz GEZICYIBUMAYTP-UWVGGRQHSA-N 2 2 181.283 -0.417 10 30 ABEELP C#C[C@H](C)[N@@H+](C)C[C@@H]1C[NH2+]CCO1 229563496 344604546 /nfs/dbraw/zinc/60/45/46/344604546.db2.gz MESAKYCGUWFPKL-UWVGGRQHSA-N 2 2 182.267 -0.072 10 30 ABEELP C#CC[NH2+][C@]1(C)CC[NH2+]C1 230740826 344642137 /nfs/dbraw/zinc/64/21/37/344642137.db2.gz QQPMBOFCYMJZMQ-MRVPVSSYSA-N 2 2 138.214 -0.039 10 30 ABEELP C#CC[NH2+][C@@]1(C)CC[NH2+]C1 230740824 344642193 /nfs/dbraw/zinc/64/21/93/344642193.db2.gz QQPMBOFCYMJZMQ-QMMMGPOBSA-N 2 2 138.214 -0.039 10 30 ABEELP C=C(C[NH3+])C[NH+]1CCOCC1 231586186 344654988 /nfs/dbraw/zinc/65/49/88/344654988.db2.gz NTQQUZCEODCZMG-UHFFFAOYSA-N 2 2 156.229 -0.167 10 30 ABEELP C#CC[NH2+]C[C@H]1CCC[NH2+]1 232477329 344679983 /nfs/dbraw/zinc/67/99/83/344679983.db2.gz QKSHYMJZUYCWKX-MRVPVSSYSA-N 2 2 138.214 -0.039 10 30 ABEELP CNC(=[NH+]N)N1CC[N@H+](C)C[C@H]1C 234513016 344722289 /nfs/dbraw/zinc/72/22/89/344722289.db2.gz HMWYKOYHSXQKFS-SSDOTTSWSA-N 2 2 185.275 -0.929 10 30 ABEELP CNC(=[NH+]N)N1CC[N@@H+](C)C[C@H]1C 234513016 344722292 /nfs/dbraw/zinc/72/22/92/344722292.db2.gz HMWYKOYHSXQKFS-SSDOTTSWSA-N 2 2 185.275 -0.929 10 30 ABEELP CNC(=[NH+]N)N1CC[N@H+](C)C[C@@H]1C 234512980 344722461 /nfs/dbraw/zinc/72/24/61/344722461.db2.gz HMWYKOYHSXQKFS-ZETCQYMHSA-N 2 2 185.275 -0.929 10 30 ABEELP CNC(=[NH+]N)N1CC[N@@H+](C)C[C@@H]1C 234512980 344722463 /nfs/dbraw/zinc/72/24/63/344722463.db2.gz HMWYKOYHSXQKFS-ZETCQYMHSA-N 2 2 185.275 -0.929 10 30 ABEELP C#CC[N@H+]1C[C@H](C)[C@@H]([NH3+])C1 235574312 344756368 /nfs/dbraw/zinc/75/63/68/344756368.db2.gz 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CC[C@@H](C#N)N1CC[N@H+](C)C[C@H]1C[NH3+] 251194754 344849215 /nfs/dbraw/zinc/84/92/15/344849215.db2.gz DLHJCFUUYAJGIJ-VHSXEESVSA-N 2 2 196.298 -0.137 10 30 ABEELP CC[C@@H](C#N)N1CC[N@@H+](C)C[C@H]1C[NH3+] 251194754 344849218 /nfs/dbraw/zinc/84/92/18/344849218.db2.gz DLHJCFUUYAJGIJ-VHSXEESVSA-N 2 2 196.298 -0.137 10 30 ABEELP C#C[C@H]([NH3+])[C@@H]1C[N@@H+]2CCC[C@H]2CO1 252543455 344901054 /nfs/dbraw/zinc/90/10/54/344901054.db2.gz HAWDSELXZZMHCS-GUBZILKMSA-N 2 2 180.251 -0.190 10 30 ABEELP C#C[C@H]([NH3+])[C@@H]1C[N@H+]2CCC[C@H]2CO1 252543455 344901056 /nfs/dbraw/zinc/90/10/56/344901056.db2.gz HAWDSELXZZMHCS-GUBZILKMSA-N 2 2 180.251 -0.190 10 30 ABEELP C#C[C@H]([NH3+])[C@H]1C[N@@H+]2CCC[C@H]2CO1 252543456 344901264 /nfs/dbraw/zinc/90/12/64/344901264.db2.gz HAWDSELXZZMHCS-LPEHRKFASA-N 2 2 180.251 -0.190 10 30 ABEELP C#C[C@H]([NH3+])[C@H]1C[N@H+]2CCC[C@H]2CO1 252543456 344901266 /nfs/dbraw/zinc/90/12/66/344901266.db2.gz HAWDSELXZZMHCS-LPEHRKFASA-N 2 2 180.251 -0.190 10 30 ABEELP CC#CCCN1CC[N@H+](C)C[C@H]1C[NH3+] 252839015 344916267 /nfs/dbraw/zinc/91/62/67/344916267.db2.gz ZNWVHEUHZQSPHZ-LLVKDONJSA-N 2 2 195.310 -0.026 10 30 ABEELP CC#CCCN1CC[N@@H+](C)C[C@H]1C[NH3+] 252839015 344916268 /nfs/dbraw/zinc/91/62/68/344916268.db2.gz ZNWVHEUHZQSPHZ-LLVKDONJSA-N 2 2 195.310 -0.026 10 30 ABEELP C#C[C@H](C)N1CC[N@H+](C)C[C@H]1C[NH3+] 252936644 344919868 /nfs/dbraw/zinc/91/98/68/344919868.db2.gz GEZICYIBUMAYTP-VHSXEESVSA-N 2 2 181.283 -0.417 10 30 ABEELP C#C[C@H](C)N1CC[N@@H+](C)C[C@H]1C[NH3+] 252936644 344919869 /nfs/dbraw/zinc/91/98/69/344919869.db2.gz GEZICYIBUMAYTP-VHSXEESVSA-N 2 2 181.283 -0.417 10 30 ABEELP C#C[C@@H](C)N1CC[N@H+](C)C[C@H]1C[NH3+] 252936643 344919886 /nfs/dbraw/zinc/91/98/86/344919886.db2.gz GEZICYIBUMAYTP-NXEZZACHSA-N 2 2 181.283 -0.417 10 30 ABEELP C#C[C@H](C)[N@@H+](C)C[C@H]1C[NH2+]CCO1 252945845 344921265 /nfs/dbraw/zinc/92/12/65/344921265.db2.gz MESAKYCGUWFPKL-VHSXEESVSA-N 2 2 182.267 -0.072 10 30 ABEELP C#C[C@@H](C)[N@@H+](C)C[C@H]1C[NH2+]CCO1 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/nfs/dbraw/zinc/05/70/04/345057004.db2.gz ILHQFAFVXKRNAD-SECBINFHSA-N 2 2 168.240 -0.331 10 30 ABEELP C#CC[N@@H+]1CCCO[C@@H](C[NH3+])C1 306165801 345057414 /nfs/dbraw/zinc/05/74/14/345057414.db2.gz ILHQFAFVXKRNAD-VIFPVBQESA-N 2 2 168.240 -0.331 10 30 ABEELP C#CC[N@H+]1CCCO[C@@H](C[NH3+])C1 306165801 345057417 /nfs/dbraw/zinc/05/74/17/345057417.db2.gz ILHQFAFVXKRNAD-VIFPVBQESA-N 2 2 168.240 -0.331 10 30 ABEELP N[NH+]=C(N)SCc1[nH]cc[nH+]1 306469670 345332291 /nfs/dbraw/zinc/33/22/91/345332291.db2.gz VJYDXSRFDYFXHN-UHFFFAOYSA-N 2 2 171.229 -0.169 10 30 ABEELP C#CC[N+]12CC[NH+](CC1)CC2 306487219 345357120 /nfs/dbraw/zinc/35/71/20/345357120.db2.gz UBUMBZNEEVKYCW-UHFFFAOYSA-N 2 2 151.233 -0.234 10 30 ABEELP C#CCC[N@H+]1CC[NH2+]C[C@H](O)C1 306536044 345408821 /nfs/dbraw/zinc/40/88/21/345408821.db2.gz QDYAKFDUQTWBHJ-VIFPVBQESA-N 2 2 168.240 -0.724 10 30 ABEELP C#CCC[N@@H+]1CC[NH2+]C[C@H](O)C1 306536044 345408822 /nfs/dbraw/zinc/40/88/22/345408822.db2.gz QDYAKFDUQTWBHJ-VIFPVBQESA-N 2 2 168.240 -0.724 10 30 ABEELP C#CCC[N@H+]1CC[NH2+]C[C@@H](O)C1 306536042 345409106 /nfs/dbraw/zinc/40/91/06/345409106.db2.gz QDYAKFDUQTWBHJ-SECBINFHSA-N 2 2 168.240 -0.724 10 30 ABEELP C#CCC[N@@H+]1CC[NH2+]C[C@@H](O)C1 306536042 345409109 /nfs/dbraw/zinc/40/91/09/345409109.db2.gz QDYAKFDUQTWBHJ-SECBINFHSA-N 2 2 168.240 -0.724 10 30 ABEELP CC#CC[N@@H+]1CC[NH2+]C[C@@H](O)C1 306571084 345448570 /nfs/dbraw/zinc/44/85/70/345448570.db2.gz NXADYYBPEZQTET-SECBINFHSA-N 2 2 168.240 -0.724 10 30 ABEELP CC#CC[N@H+]1CC[NH2+]C[C@@H](O)C1 306571084 345448572 /nfs/dbraw/zinc/44/85/72/345448572.db2.gz NXADYYBPEZQTET-SECBINFHSA-N 2 2 168.240 -0.724 10 30 ABEELP CC#CC[N@@H+]1CC[NH2+]C[C@H](O)C1 306571085 345448653 /nfs/dbraw/zinc/44/86/53/345448653.db2.gz NXADYYBPEZQTET-VIFPVBQESA-N 2 2 168.240 -0.724 10 30 ABEELP CC#CC[N@H+]1CC[NH2+]C[C@H](O)C1 306571085 345448656 /nfs/dbraw/zinc/44/86/56/345448656.db2.gz NXADYYBPEZQTET-VIFPVBQESA-N 2 2 168.240 -0.724 10 30 ABEELP N/C(C[C@H]1CC[NH2+]C1)=[NH+]\O 306614122 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138.214 -0.229 10 30 ABEELP N[NH+]=C(N)CCn1cc[nH+]c1 307088638 345802789 /nfs/dbraw/zinc/80/27/89/345802789.db2.gz TYYIZEPQXJPQKF-UHFFFAOYSA-N 2 2 153.189 -0.496 10 30 ABEELP CNC(NC1C[NH+](C(C)C)C1)=[NH+]C 307089027 345803557 /nfs/dbraw/zinc/80/35/57/345803557.db2.gz NVSLLAJXYNUYSK-UHFFFAOYSA-N 2 2 184.287 -0.126 10 30 ABEELP C[C@@]1(C[NH3+])CC[N@H+](CC=O)C1 307179293 345868875 /nfs/dbraw/zinc/86/88/75/345868875.db2.gz IGBSFDYWBSQUIU-QMMMGPOBSA-N 2 2 156.229 -0.144 10 30 ABEELP C[C@@]1(C[NH3+])CC[N@@H+](CC=O)C1 307179293 345868878 /nfs/dbraw/zinc/86/88/78/345868878.db2.gz IGBSFDYWBSQUIU-QMMMGPOBSA-N 2 2 156.229 -0.144 10 30 ABEELP C[C@]1(C[NH3+])CC[N@H+](CC=O)C1 307179292 345869235 /nfs/dbraw/zinc/86/92/35/345869235.db2.gz IGBSFDYWBSQUIU-MRVPVSSYSA-N 2 2 156.229 -0.144 10 30 ABEELP C[C@]1(C[NH3+])CC[N@@H+](CC=O)C1 307179292 345869238 /nfs/dbraw/zinc/86/92/38/345869238.db2.gz IGBSFDYWBSQUIU-MRVPVSSYSA-N 2 2 156.229 -0.144 10 30 ABEELP CC(C)NC(=[NH+]N)N1CC([NH+](C)C)C1 307233529 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DLHJCFUUYAJGIJ-UWVGGRQHSA-N 2 2 196.298 -0.137 10 30 ABEELP CC[C@@H](C#N)N1CC[N@@H+](C)C[C@@H]1C[NH3+] 87613720 573986438 /nfs/dbraw/zinc/98/64/38/573986438.db2.gz DLHJCFUUYAJGIJ-UWVGGRQHSA-N 2 2 196.298 -0.137 10 30 ABEELP C[C@@H](C#N)N1CC[N@H+](C)C[C@@H]1C[NH3+] 87613818 573986445 /nfs/dbraw/zinc/98/64/45/573986445.db2.gz SMPFBPNXLIACDQ-IUCAKERBSA-N 2 2 182.271 -0.527 10 30 ABEELP C[C@@H](C#N)N1CC[N@@H+](C)C[C@@H]1C[NH3+] 87613818 573986447 /nfs/dbraw/zinc/98/64/47/573986447.db2.gz SMPFBPNXLIACDQ-IUCAKERBSA-N 2 2 182.271 -0.527 10 30 ABEELP C[C@@H](C#N)CN1CC[N@H+](C)C[C@@H]1C[NH3+] 87613816 573986461 /nfs/dbraw/zinc/98/64/61/573986461.db2.gz RENCYCKCPUNLHX-UWVGGRQHSA-N 2 2 196.298 -0.279 10 30 ABEELP C[C@@H](C#N)CN1CC[N@@H+](C)C[C@@H]1C[NH3+] 87613816 573986462 /nfs/dbraw/zinc/98/64/62/573986462.db2.gz RENCYCKCPUNLHX-UWVGGRQHSA-N 2 2 196.298 -0.279 10 30 ABEELP C[C@@H](CC#N)N1CC[N@H+](C)C[C@@H]1C[NH3+] 87613666 573987184 /nfs/dbraw/zinc/98/71/84/573987184.db2.gz RBDXGLBWGTXPQK-UWVGGRQHSA-N 2 2 196.298 -0.137 10 30 ABEELP C[C@@H](CC#N)N1CC[N@@H+](C)C[C@@H]1C[NH3+] 87613666 573987189 /nfs/dbraw/zinc/98/71/89/573987189.db2.gz RBDXGLBWGTXPQK-UWVGGRQHSA-N 2 2 196.298 -0.137 10 30 ABEELP C[C@H](CC#N)N1CC[N@H+](C)C[C@@H]1C[NH3+] 87613667 573987556 /nfs/dbraw/zinc/98/75/56/573987556.db2.gz RBDXGLBWGTXPQK-ZJUUUORDSA-N 2 2 196.298 -0.137 10 30 ABEELP C[C@H](CC#N)N1CC[N@@H+](C)C[C@@H]1C[NH3+] 87613667 573987562 /nfs/dbraw/zinc/98/75/62/573987562.db2.gz RBDXGLBWGTXPQK-ZJUUUORDSA-N 2 2 196.298 -0.137 10 30 ABEELP C[C@H](C#N)N1CC[N@H+](C)C[C@@H]1C[NH3+] 87613819 573989517 /nfs/dbraw/zinc/98/95/17/573989517.db2.gz SMPFBPNXLIACDQ-BDAKNGLRSA-N 2 2 182.271 -0.527 10 30 ABEELP C[C@H](C#N)N1CC[N@@H+](C)C[C@@H]1C[NH3+] 87613819 573989519 /nfs/dbraw/zinc/98/95/19/573989519.db2.gz SMPFBPNXLIACDQ-BDAKNGLRSA-N 2 2 182.271 -0.527 10 30 ABEELP N#C[C@@H]1CC[NH2+]CC[C@@H]1[NH3+] 258466880 574027693 /nfs/dbraw/zinc/02/76/93/574027693.db2.gz HSOHJCJDQADTPJ-BQBZGAKWSA-N 2 2 139.202 -0.163 10 30 ABEELP N#C[C@H]1CC[NH2+]CC[C@H]1[NH3+] 258466887 574028132 /nfs/dbraw/zinc/02/81/32/574028132.db2.gz HSOHJCJDQADTPJ-RNFRBKRXSA-N 2 2 139.202 -0.163 10 30 ABEELP N#C[C@@H]1CC[NH2+]CC[C@H]1[NH3+] 258466883 574028240 /nfs/dbraw/zinc/02/82/40/574028240.db2.gz HSOHJCJDQADTPJ-NKWVEPMBSA-N 2 2 139.202 -0.163 10 30 ABEELP C#CCNC(=O)[C@H]([NH3+])Cc1c[nH+]c[nH]1 1219879916 764005308 /nfs/dbraw/zinc/00/53/08/764005308.db2.gz QAHDKNDAVNRSNS-MRVPVSSYSA-N 2 2 192.222 -0.971 10 30 ABEELP C#CCNC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1 1219879917 764007300 /nfs/dbraw/zinc/00/73/00/764007300.db2.gz QAHDKNDAVNRSNS-QMMMGPOBSA-N 2 2 192.222 -0.971 10 30 ABEELP C=C[C@@H](O)C[N@@H+](C)C[C@H](C)[NH3+] 1246055429 765153050 /nfs/dbraw/zinc/15/30/50/765153050.db2.gz CNBVQTUNTSVDOD-JGVFFNPUSA-N 2 2 158.245 -0.188 10 30 ABEELP C=C[C@@H](O)C[N@H+](C)C[C@H](C)[NH3+] 1246055429 765153063 /nfs/dbraw/zinc/15/30/63/765153063.db2.gz CNBVQTUNTSVDOD-JGVFFNPUSA-N 2 2 158.245 -0.188 10 30 ABEELP C=C[C@H](O)C[N@H+]1C[C@@H]2C[C@]2([NH3+])C1 1246048298 765153085 /nfs/dbraw/zinc/15/30/85/765153085.db2.gz WNUCSKXXGNVBQX-CIUDSAMLSA-N 2 2 168.240 -0.434 10 30 ABEELP C=C[C@H](O)C[N@@H+]1C[C@@H]2C[C@]2([NH3+])C1 1246048298 765153088 /nfs/dbraw/zinc/15/30/88/765153088.db2.gz WNUCSKXXGNVBQX-CIUDSAMLSA-N 2 2 168.240 -0.434 10 30 ABEELP C=C[C@H](O)C[N@@H+](C)C[C@H](C)[NH3+] 1246055431 765156838 /nfs/dbraw/zinc/15/68/38/765156838.db2.gz CNBVQTUNTSVDOD-YUMQZZPRSA-N 2 2 158.245 -0.188 10 30 ABEELP C=C[C@H](O)C[N@H+](C)C[C@H](C)[NH3+] 1246055431 765156847 /nfs/dbraw/zinc/15/68/47/765156847.db2.gz CNBVQTUNTSVDOD-YUMQZZPRSA-N 2 2 158.245 -0.188 10 30 ABEELP C=C[C@H](O)C[N@H+]1C[C@H]2C[C@@]2([NH3+])C1 1246048299 765157704 /nfs/dbraw/zinc/15/77/04/765157704.db2.gz WNUCSKXXGNVBQX-HRDYMLBCSA-N 2 2 168.240 -0.434 10 30 ABEELP C=C[C@H](O)C[N@@H+]1C[C@H]2C[C@@]2([NH3+])C1 1246048299 765157720 /nfs/dbraw/zinc/15/77/20/765157720.db2.gz WNUCSKXXGNVBQX-HRDYMLBCSA-N 2 2 168.240 -0.434 10 30 ABEELP C=C[C@@H](O)C[N@@H+]1CC[C@H]([NH3+])C1 1246067507 765162151 /nfs/dbraw/zinc/16/21/51/765162151.db2.gz DVNAWTVGZZDTNO-JGVFFNPUSA-N 2 2 156.229 -0.434 10 30 ABEELP C=C[C@@H](O)C[N@H+]1CC[C@H]([NH3+])C1 1246067507 765162140 /nfs/dbraw/zinc/16/21/40/765162140.db2.gz DVNAWTVGZZDTNO-JGVFFNPUSA-N 2 2 156.229 -0.434 10 30 ABEELP C=C[C@@H](O)C[N@H+]1CC[C@@H]([NH3+])C1 1246067504 765164657 /nfs/dbraw/zinc/16/46/57/765164657.db2.gz DVNAWTVGZZDTNO-HTQZYQBOSA-N 2 2 156.229 -0.434 10 30 ABEELP C=C[C@@H](O)C[N@@H+]1CC[C@@H]([NH3+])C1 1246067504 765164675 /nfs/dbraw/zinc/16/46/75/765164675.db2.gz DVNAWTVGZZDTNO-HTQZYQBOSA-N 2 2 156.229 -0.434 10 30 ABEELP C=C[C@H](O)C[N@H+]1CC[C@@H]([NH3+])C1 1246067509 765166440 /nfs/dbraw/zinc/16/64/40/765166440.db2.gz DVNAWTVGZZDTNO-SFYZADRCSA-N 2 2 156.229 -0.434 10 30 ABEELP C=C[C@H](O)C[N@@H+]1CC[C@@H]([NH3+])C1 1246067509 765166458 /nfs/dbraw/zinc/16/64/58/765166458.db2.gz DVNAWTVGZZDTNO-SFYZADRCSA-N 2 2 156.229 -0.434 10 30 ABEELP C=C[C@H](O)C[N@H+]1CC[C@H]([NH3+])C1 1246067511 765169624 /nfs/dbraw/zinc/16/96/24/765169624.db2.gz DVNAWTVGZZDTNO-YUMQZZPRSA-N 2 2 156.229 -0.434 10 30 ABEELP C=C[C@H](O)C[N@@H+]1CC[C@H]([NH3+])C1 1246067511 765169638 /nfs/dbraw/zinc/16/96/38/765169638.db2.gz DVNAWTVGZZDTNO-YUMQZZPRSA-N 2 2 156.229 -0.434 10 30 ABEELP C=C[C@H](O)C[NH2+]CC1C[NH+](C)C1 1253603676 767262870 /nfs/dbraw/zinc/26/28/70/767262870.db2.gz ADZVPIKJKDPCSD-VIFPVBQESA-N 2 2 170.256 -0.316 10 30 ABEELP C=C[C@@H](O)C[NH2+]CC1C[NH+](C)C1 1253603675 767263442 /nfs/dbraw/zinc/26/34/42/767263442.db2.gz ADZVPIKJKDPCSD-SECBINFHSA-N 2 2 170.256 -0.316 10 30 ABEELP C[N@@H+]1CC[C@H](N2CC[NH2+]C[C@@H]2C#N)C1 260395553 1169447659 /nfs/dbraw/zinc/44/76/59/1169447659.db2.gz ONRUWURTPSTAQK-UWVGGRQHSA-N 2 2 194.282 -0.512 10 30 ABEELP C[N@H+]1CC[C@H](N2CC[NH2+]C[C@@H]2C#N)C1 260395553 1169447665 /nfs/dbraw/zinc/44/76/65/1169447665.db2.gz ONRUWURTPSTAQK-UWVGGRQHSA-N 2 2 194.282 -0.512 10 30 ABEELP C[N@@H+]1CC[C@@H](N2CC[NH2+]C[C@@H]2C#N)C1 260395581 1169448902 /nfs/dbraw/zinc/44/89/02/1169448902.db2.gz ONRUWURTPSTAQK-ZJUUUORDSA-N 2 2 194.282 -0.512 10 30 ABEELP C[N@H+]1CC[C@@H](N2CC[NH2+]C[C@@H]2C#N)C1 260395581 1169448906 /nfs/dbraw/zinc/44/89/06/1169448906.db2.gz ONRUWURTPSTAQK-ZJUUUORDSA-N 2 2 194.282 -0.512 10 30 ABEELP C[N@@H+]1CC[C@@H](N2CC[NH2+]C[C@H]2C#N)C1 260395539 1169449235 /nfs/dbraw/zinc/44/92/35/1169449235.db2.gz ONRUWURTPSTAQK-NXEZZACHSA-N 2 2 194.282 -0.512 10 30 ABEELP C[N@H+]1CC[C@@H](N2CC[NH2+]C[C@H]2C#N)C1 260395539 1169449237 /nfs/dbraw/zinc/44/92/37/1169449237.db2.gz ONRUWURTPSTAQK-NXEZZACHSA-N 2 2 194.282 -0.512 10 30 ABEELP C[N@@H+]1CC[C@H](N2CC[NH2+]C[C@H]2C#N)C1 260395567 1169449399 /nfs/dbraw/zinc/44/93/99/1169449399.db2.gz ONRUWURTPSTAQK-VHSXEESVSA-N 2 2 194.282 -0.512 10 30 ABEELP C[N@H+]1CC[C@H](N2CC[NH2+]C[C@H]2C#N)C1 260395567 1169449402 /nfs/dbraw/zinc/44/94/02/1169449402.db2.gz ONRUWURTPSTAQK-VHSXEESVSA-N 2 2 194.282 -0.512 10 30 ABEELP N/C(NCCCn1cc[nH+]c1)=[NH+]/O 52833590 571676258 /nfs/dbraw/zinc/67/62/58/571676258.db2.gz SUUJZDAZSHGEGG-UHFFFAOYSA-N 2 2 183.215 -0.433 10 30 ABEELP CC[C@@H](CO)[NH2+]CCC/C(N)=[NH+]/O 70605252 571681059 /nfs/dbraw/zinc/68/10/59/571681059.db2.gz WEMJEKVKHOFYJU-ZETCQYMHSA-N 2 2 189.259 -0.127 10 30 ABEELP CC(C)(CO)[NH2+]CCC/C(N)=[NH+]/O 70605268 571681115 /nfs/dbraw/zinc/68/11/15/571681115.db2.gz NMZOYBGFEXKTPH-UHFFFAOYSA-N 2 2 189.259 -0.127 10 30 ABEELP C[C@@H](CO)[NH2+]CCC/C(N)=[NH+]/O 70605381 571681499 /nfs/dbraw/zinc/68/14/99/571681499.db2.gz PDWWTTBEZWOTDV-LURJTMIESA-N 2 2 175.232 -0.517 10 30 ABEELP N/C(CCCC[NH2+]CCCO)=[NH+]/O 70605319 571681757 /nfs/dbraw/zinc/68/17/57/571681757.db2.gz HVKPMHLLOVFLJE-UHFFFAOYSA-N 2 2 189.259 -0.125 10 30 ABEELP N/C(CCCC[NH2+]CCO)=[NH+]/O 70605339 571682173 /nfs/dbraw/zinc/68/21/73/571682173.db2.gz AZEYHFVHRWYEGV-UHFFFAOYSA-N 2 2 175.232 -0.515 10 30 ABEELP C[C@@H](O)C[NH2+]CCC/C(N)=[NH+]/O 70605308 571682266 /nfs/dbraw/zinc/68/22/66/571682266.db2.gz BUYHXWKQKVIMEA-ZCFIWIBFSA-N 2 2 175.232 -0.517 10 30 ABEELP N/C(CCC[NH2+]CCO)=[NH+]/O 70605349 571682333 /nfs/dbraw/zinc/68/23/33/571682333.db2.gz RRKCWDUISBJZOL-UHFFFAOYSA-N 2 2 161.205 -0.905 10 30 ABEELP C#CC[NH2+]CCC/C(N)=[NH+]\O 70603576 571682386 /nfs/dbraw/zinc/68/23/86/571682386.db2.gz KDHJKNXIOZUJNK-UHFFFAOYSA-N 2 2 155.201 -0.264 10 30 ABEELP C[C@H](O)C[NH2+]CCC/C(N)=[NH+]/O 70605307 571682434 /nfs/dbraw/zinc/68/24/34/571682434.db2.gz BUYHXWKQKVIMEA-LURJTMIESA-N 2 2 175.232 -0.517 10 30 ABEELP C[C@@H](O)C[NH2+]CCCC/C(N)=[NH+]/O 70605290 571682591 /nfs/dbraw/zinc/68/25/91/571682591.db2.gz CZTHMASKAUBJOT-SSDOTTSWSA-N 2 2 189.259 -0.127 10 30 ABEELP COCC[NH2+]CCC/C(N)=[NH+]\O 70603720 571682967 /nfs/dbraw/zinc/68/29/67/571682967.db2.gz UZIWKOXJHXCCFX-UHFFFAOYSA-N 2 2 175.232 -0.251 10 30 ABEELP C[C@H](CO)[NH2+]CCCC/C(N)=[NH+]/O 70605364 571683214 /nfs/dbraw/zinc/68/32/14/571683214.db2.gz WLXGVIGXDYFYDA-SSDOTTSWSA-N 2 2 189.259 -0.127 10 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/nfs/dbraw/zinc/68/52/82/571685282.db2.gz TUSKXUMXAXYMKX-UHFFFAOYSA-N 2 2 197.242 -0.701 10 30 ABEELP N/C(CC[NH2+]CCn1cc[nH+]c1)=N/O 70609010 571685479 /nfs/dbraw/zinc/68/54/79/571685479.db2.gz NGPWYBFXMVMDEL-UHFFFAOYSA-N 2 2 197.242 -0.391 10 30 ABEELP C[C@@H]([NH2+]CCn1cc[nH+]c1)/C(N)=N/O 70609022 571685590 /nfs/dbraw/zinc/68/55/90/571685590.db2.gz YATRCGVAQCRQOS-SSDOTTSWSA-N 2 2 197.242 -0.392 10 30 ABEELP C[C@H]([NH2+]CCn1cc[nH+]c1)/C(N)=N/O 70609021 571686237 /nfs/dbraw/zinc/68/62/37/571686237.db2.gz YATRCGVAQCRQOS-ZETCQYMHSA-N 2 2 197.242 -0.392 10 30 ABEELP C[N@@H+]1CC[C@@H](C[NH2+]C/C(N)=N/O)C1 70605785 571686565 /nfs/dbraw/zinc/68/65/65/571686565.db2.gz CJBOILSIWCVHNH-ZETCQYMHSA-N 2 2 186.259 -0.726 10 30 ABEELP C[N@H+]1CC[C@@H](C[NH2+]C/C(N)=N/O)C1 70605785 571686566 /nfs/dbraw/zinc/68/65/66/571686566.db2.gz CJBOILSIWCVHNH-ZETCQYMHSA-N 2 2 186.259 -0.726 10 30 ABEELP C[N@@H+]1CC[C@H](C[NH2+]C/C(N)=N/O)C1 70605784 571686779 /nfs/dbraw/zinc/68/67/79/571686779.db2.gz CJBOILSIWCVHNH-SSDOTTSWSA-N 2 2 186.259 -0.726 10 30 ABEELP C[N@H+]1CC[C@H](C[NH2+]C/C(N)=N/O)C1 70605784 571686785 /nfs/dbraw/zinc/68/67/85/571686785.db2.gz CJBOILSIWCVHNH-SSDOTTSWSA-N 2 2 186.259 -0.726 10 30 ABEELP C[N@H+](CCC#N)CCN1CC[NH2+]CC1 70800547 571756786 /nfs/dbraw/zinc/75/67/86/571756786.db2.gz OREHBSYBRFGPFE-UHFFFAOYSA-N 2 2 196.298 -0.263 10 30 ABEELP C[N@@H+](CCC#N)CCN1CC[NH2+]CC1 70800547 571756791 /nfs/dbraw/zinc/75/67/91/571756791.db2.gz OREHBSYBRFGPFE-UHFFFAOYSA-N 2 2 196.298 -0.263 10 30 ABEELP CN(C[C@H]([NH3+])C#N)C[C@H]1CC[N@H+](C)C1 70823156 571758804 /nfs/dbraw/zinc/75/88/04/571758804.db2.gz DHSKEINZQPLBJD-VHSXEESVSA-N 2 2 196.298 -0.279 10 30 ABEELP CN(C[C@H]([NH3+])C#N)C[C@H]1CC[N@@H+](C)C1 70823156 571758808 /nfs/dbraw/zinc/75/88/08/571758808.db2.gz DHSKEINZQPLBJD-VHSXEESVSA-N 2 2 196.298 -0.279 10 30 ABEELP CN(C[C@H]([NH3+])C#N)C[C@@H]1CC[N@H+](C)C1 70823160 571760545 /nfs/dbraw/zinc/76/05/45/571760545.db2.gz DHSKEINZQPLBJD-NXEZZACHSA-N 2 2 196.298 -0.279 10 30 ABEELP CN(C[C@H]([NH3+])C#N)C[C@@H]1CC[N@@H+](C)C1 70823160 571760547 /nfs/dbraw/zinc/76/05/47/571760547.db2.gz DHSKEINZQPLBJD-NXEZZACHSA-N 2 2 196.298 -0.279 10 30 ABEELP C=CC[NH2+]CC[NH2+][C@H](C)CO 35014633 571762296 /nfs/dbraw/zinc/76/22/96/571762296.db2.gz MSIJAZSZUOHBEH-MRVPVSSYSA-N 2 2 158.245 -0.268 10 30 ABEELP C=C(C)C[NH+]1CCN(C(=O)C[NH3+])CC1 19687522 571784392 /nfs/dbraw/zinc/78/43/92/571784392.db2.gz XKXCWMXSPYLPFL-UHFFFAOYSA-N 2 2 197.282 -0.335 10 30 ABEELP C#CC[N@@H+](C)C[C@H](O)C[NH+](C)C 687801041 571788233 /nfs/dbraw/zinc/78/82/33/571788233.db2.gz SWPBAGVCLTZCDX-SECBINFHSA-N 2 2 170.256 -0.526 10 30 ABEELP C#CC[N@H+](C)C[C@H](O)C[NH+](C)C 687801041 571788235 /nfs/dbraw/zinc/78/82/35/571788235.db2.gz SWPBAGVCLTZCDX-SECBINFHSA-N 2 2 170.256 -0.526 10 30 ABEELP C#CC[N@@H+](C)C[C@@H](O)C[NH+](C)C 687801042 571789343 /nfs/dbraw/zinc/78/93/43/571789343.db2.gz SWPBAGVCLTZCDX-VIFPVBQESA-N 2 2 170.256 -0.526 10 30 ABEELP C#CC[N@H+](C)C[C@@H](O)C[NH+](C)C 687801042 571789346 /nfs/dbraw/zinc/78/93/46/571789346.db2.gz SWPBAGVCLTZCDX-VIFPVBQESA-N 2 2 170.256 -0.526 10 30 ABEELP C#CC[NH2+]C1(C[NH3+])CC(OC)C1 234639240 571839491 /nfs/dbraw/zinc/83/94/91/571839491.db2.gz IFBMZZYGTCSLDH-UHFFFAOYSA-N 2 2 168.240 -0.285 10 30 ABEELP C#CC[NH2+]CC[NH2+]C1CC(OC)C1 234663422 571862862 /nfs/dbraw/zinc/86/28/62/571862862.db2.gz LKBVRICLHOLLLQ-UHFFFAOYSA-N 2 2 182.267 -0.024 10 30 ABEELP C=C[C@H](C(=O)OC)[N@@H+]1CC[C@@H](C[NH3+])C1 301051369 571897036 /nfs/dbraw/zinc/89/70/36/571897036.db2.gz UIKXOWIAWUNOJH-DTWKUNHWSA-N 2 2 198.266 -0.005 10 30 ABEELP C=C[C@H](C(=O)OC)[N@H+]1CC[C@@H](C[NH3+])C1 301051369 571897039 /nfs/dbraw/zinc/89/70/39/571897039.db2.gz UIKXOWIAWUNOJH-DTWKUNHWSA-N 2 2 198.266 -0.005 10 30 ABEELP C=C[C@@H](C(=O)OC)[N@@H+]1CC[C@H](C[NH3+])C1 301051368 571898390 /nfs/dbraw/zinc/89/83/90/571898390.db2.gz UIKXOWIAWUNOJH-BDAKNGLRSA-N 2 2 198.266 -0.005 10 30 ABEELP C=C[C@@H](C(=O)OC)[N@H+]1CC[C@H](C[NH3+])C1 301051368 571898391 /nfs/dbraw/zinc/89/83/91/571898391.db2.gz UIKXOWIAWUNOJH-BDAKNGLRSA-N 2 2 198.266 -0.005 10 30 ABEELP C=C[C@@H](C(=O)OC)[N@@H+]1CC[C@@H](C[NH3+])C1 301051370 571898419 /nfs/dbraw/zinc/89/84/19/571898419.db2.gz UIKXOWIAWUNOJH-IUCAKERBSA-N 2 2 198.266 -0.005 10 30 ABEELP C=C[C@@H](C(=O)OC)[N@H+]1CC[C@@H](C[NH3+])C1 301051370 571898422 /nfs/dbraw/zinc/89/84/22/571898422.db2.gz UIKXOWIAWUNOJH-IUCAKERBSA-N 2 2 198.266 -0.005 10 30 ABEELP C=C[C@H](C(=O)OC)[N@@H+]1CC[C@H](C[NH3+])C1 301051371 571898831 /nfs/dbraw/zinc/89/88/31/571898831.db2.gz UIKXOWIAWUNOJH-RKDXNWHRSA-N 2 2 198.266 -0.005 10 30 ABEELP C=C[C@H](C(=O)OC)[N@H+]1CC[C@H](C[NH3+])C1 301051371 571898833 /nfs/dbraw/zinc/89/88/33/571898833.db2.gz UIKXOWIAWUNOJH-RKDXNWHRSA-N 2 2 198.266 -0.005 10 30 ABEELP C=CC[C@H](CO)[NH2+][C@@H]1CC[NH2+]C1 320353378 571909970 /nfs/dbraw/zinc/90/99/70/571909970.db2.gz CVNRGRZCXGKZRC-RKDXNWHRSA-N 2 2 170.256 -0.125 10 30 ABEELP C#CCC(=O)N1CC[N@H+](C)C[C@@H]1C[NH3+] 234323999 571964835 /nfs/dbraw/zinc/96/48/35/571964835.db2.gz IVMZMBVXPGCIMO-VIFPVBQESA-N 2 2 195.266 -0.889 10 30 ABEELP C#CCC(=O)N1CC[N@H+](C)C[C@H]1C[NH3+] 234324021 571965223 /nfs/dbraw/zinc/96/52/23/571965223.db2.gz IVMZMBVXPGCIMO-SECBINFHSA-N 2 2 195.266 -0.889 10 30 ABEELP C[N@H+](CCCO)CCC/C(N)=[NH+]/O 300870886 571998291 /nfs/dbraw/zinc/99/82/91/571998291.db2.gz XGJGRRAOWRRZKF-UHFFFAOYSA-N 2 2 189.259 -0.173 10 30 ABEELP C[N@@H+](CCCO)CCC/C(N)=[NH+]/O 300870886 571998292 /nfs/dbraw/zinc/99/82/92/571998292.db2.gz XGJGRRAOWRRZKF-UHFFFAOYSA-N 2 2 189.259 -0.173 10 30 ABEELP [NH3+]CCC/[NH+]=C/C[C@@H]([NH3+])C(=O)[O-] 238575213 572025988 /nfs/dbraw/zinc/02/59/88/572025988.db2.gz OMUOGDIRSUZWDC-XREMMQICSA-N 2 2 173.216 -0.792 10 30 ABEELP CN(CC[NH+](C)C)C[C@@](C)([NH3+])C#N 82543235 572054629 /nfs/dbraw/zinc/05/46/29/572054629.db2.gz CPCXJYYGGICHOD-VIFPVBQESA-N 2 2 184.287 -0.279 10 30 ABEELP CN(CC[NH+](C)C)C[C@@H]([NH3+])C#N 82543228 572055280 /nfs/dbraw/zinc/05/52/80/572055280.db2.gz UOEJPZMDWGOAQC-QMMMGPOBSA-N 2 2 170.260 -0.669 10 30 ABEELP CN(CCC[NH+](C)C)C[C@H]([NH3+])C#N 82543277 572056389 /nfs/dbraw/zinc/05/63/89/572056389.db2.gz CVRWKTIUHAMTJP-SECBINFHSA-N 2 2 184.287 -0.279 10 30 ABEELP CN(CC[NH+](C)C)C[C@H]([NH3+])C#N 82543227 572056456 /nfs/dbraw/zinc/05/64/56/572056456.db2.gz UOEJPZMDWGOAQC-MRVPVSSYSA-N 2 2 170.260 -0.669 10 30 ABEELP CN(CC[C@@H]([NH3+])C#N)CC[NH+](C)C 82543222 572056547 /nfs/dbraw/zinc/05/65/47/572056547.db2.gz YHLCRAXSGBTZFY-SECBINFHSA-N 2 2 184.287 -0.279 10 30 ABEELP CN(CC[C@H]([NH3+])C#N)CC[NH+](C)C 82543221 572056766 /nfs/dbraw/zinc/05/67/66/572056766.db2.gz YHLCRAXSGBTZFY-VIFPVBQESA-N 2 2 184.287 -0.279 10 30 ABEELP CN(CC[NH+](C)C)C[C@](C)([NH3+])C#N 82543236 572056815 /nfs/dbraw/zinc/05/68/15/572056815.db2.gz CPCXJYYGGICHOD-SECBINFHSA-N 2 2 184.287 -0.279 10 30 ABEELP CN(CCC[NH+](C)C)C[C@@H]([NH3+])C#N 82543280 572056962 /nfs/dbraw/zinc/05/69/62/572056962.db2.gz CVRWKTIUHAMTJP-VIFPVBQESA-N 2 2 184.287 -0.279 10 30 ABEELP C#CCC[NH2+]C[C@@H]1C[N@@H+](C)CCN1C 82669011 572082293 /nfs/dbraw/zinc/08/22/93/572082293.db2.gz YNCMZJZWVJHXTF-LLVKDONJSA-N 2 2 195.310 -0.155 10 30 ABEELP C#CCC[NH2+]C[C@@H]1C[N@H+](C)CCN1C 82669011 572082295 /nfs/dbraw/zinc/08/22/95/572082295.db2.gz YNCMZJZWVJHXTF-LLVKDONJSA-N 2 2 195.310 -0.155 10 30 ABEELP C[NH+]1CC2C[NH+](C)CC(C1)C2(N)C#N 34478264 572086194 /nfs/dbraw/zinc/08/61/94/572086194.db2.gz VILNKMPDQDVWFV-UHFFFAOYSA-N 2 2 194.282 -0.669 10 30 ABEELP C=CC[N@@H+](CCO)CC1([NH3+])CC1 220155325 572116010 /nfs/dbraw/zinc/11/60/10/572116010.db2.gz ZJWXVYBVKUILMO-UHFFFAOYSA-N 2 2 170.256 -0.042 10 30 ABEELP C=CC[N@H+](CCO)CC1([NH3+])CC1 220155325 572116013 /nfs/dbraw/zinc/11/60/13/572116013.db2.gz ZJWXVYBVKUILMO-UHFFFAOYSA-N 2 2 170.256 -0.042 10 30 ABEELP C[NH+](C)[C@@H]1CCN(CC[C@@H]([NH3+])C#N)C1 220160497 572120990 /nfs/dbraw/zinc/12/09/90/572120990.db2.gz CTWYKUZQPQKOFB-NXEZZACHSA-N 2 2 196.298 -0.137 10 30 ABEELP C=CC[N@@H+](CCO)C[C@@H]([NH3+])COC 220164292 572127378 /nfs/dbraw/zinc/12/73/78/572127378.db2.gz LBCFPSIAQADRAI-SECBINFHSA-N 2 2 188.271 -0.560 10 30 ABEELP C=CC[N@H+](CCO)C[C@@H]([NH3+])COC 220164292 572127382 /nfs/dbraw/zinc/12/73/82/572127382.db2.gz LBCFPSIAQADRAI-SECBINFHSA-N 2 2 188.271 -0.560 10 30 ABEELP C#CC(C)(C)[NH2+]C[C@@H](O)C[NH+](C)C 69681266 572133065 /nfs/dbraw/zinc/13/30/65/572133065.db2.gz LAHHMMFHOHEDAV-SECBINFHSA-N 2 2 184.283 -0.090 10 30 ABEELP C#CC(C)(C)[NH2+]C[C@H](O)C[NH+](C)C 69681262 572134393 /nfs/dbraw/zinc/13/43/93/572134393.db2.gz LAHHMMFHOHEDAV-VIFPVBQESA-N 2 2 184.283 -0.090 10 30 ABEELP C[C@@H](O)CC[NH2+]CCC/C(N)=[NH+]/O 82997912 572169880 /nfs/dbraw/zinc/16/98/80/572169880.db2.gz JHYNBGTXWYTMDY-SSDOTTSWSA-N 2 2 189.259 -0.127 10 30 ABEELP C[C@H](O)CC[NH2+]CCC/C(N)=[NH+]/O 82997911 572169958 /nfs/dbraw/zinc/16/99/58/572169958.db2.gz JHYNBGTXWYTMDY-ZETCQYMHSA-N 2 2 189.259 -0.127 10 30 ABEELP C[C@H](CNC(N)=[NH+]N)C[NH+]1CCCC1 82955855 572185174 /nfs/dbraw/zinc/18/51/74/572185174.db2.gz RGTJPCUYDWHQHX-MRVPVSSYSA-N 2 2 199.302 -0.504 10 30 ABEELP C[C@@H](CNC(N)=[NH+]N)C[NH+]1CCCC1 82955854 572185279 /nfs/dbraw/zinc/18/52/79/572185279.db2.gz RGTJPCUYDWHQHX-QMMMGPOBSA-N 2 2 199.302 -0.504 10 30 ABEELP N[NH+]=C(N)NCCC[NH+]1CCCC1 82955856 572185425 /nfs/dbraw/zinc/18/54/25/572185425.db2.gz YYLMHZZSLBWMKW-UHFFFAOYSA-N 2 2 185.275 -0.750 10 30 ABEELP C=CC[N@@H+](CCO)[C@@H](C)C[NH3+] 220215258 572189295 /nfs/dbraw/zinc/18/92/95/572189295.db2.gz FUZRGDVHYGFZIW-QMMMGPOBSA-N 2 2 158.245 -0.186 10 30 ABEELP C=CC[N@H+](CCO)[C@@H](C)C[NH3+] 220215258 572189298 /nfs/dbraw/zinc/18/92/98/572189298.db2.gz FUZRGDVHYGFZIW-QMMMGPOBSA-N 2 2 158.245 -0.186 10 30 ABEELP N/C(C[NH2+]CCn1cc[nH+]c1)=N/O 70202824 572194047 /nfs/dbraw/zinc/19/40/47/572194047.db2.gz DQJPYPLHEMJWOZ-UHFFFAOYSA-N 2 2 183.215 -0.781 10 30 ABEELP C[C@@H](CO)C[NH2+]CCC/C(N)=[NH+]/O 83387150 572207616 /nfs/dbraw/zinc/20/76/16/572207616.db2.gz SZGQOFDADXVYPX-SSDOTTSWSA-N 2 2 189.259 -0.269 10 30 ABEELP 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