smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])CCN[C@H]1CCC[C@@H]1O 905403381 582649139 /nfs/dbraw/zinc/64/91/39/582649139.db2.gz HLOKDQURJMSZDB-BQBZGAKWSA-N 0 3 174.200 -0.234 10 5 ABBEHN O=[N+]([O-])c1ncn(C2CNC2)n1 54931667 343331367 /nfs/dbraw/zinc/33/13/67/343331367.db2.gz XGGQNFYWAZSSAT-UHFFFAOYSA-N 0 3 169.144 -0.669 10 5 ABBEHN COC(=O)[C@@]1(O)CCCC1[N+](=O)[O-] 39083537 168115651 /nfs/dbraw/zinc/11/56/51/168115651.db2.gz MQHNNFYBXPBMQM-CAHLUQPWSA-N 0 3 189.167 -0.280 10 5 ABBEHN COC(=O)[C@@]1(O)CCCC1[N+](=O)[O-] 39083541 168116286 /nfs/dbraw/zinc/11/62/86/168116286.db2.gz MQHNNFYBXPBMQM-IYSWYEEDSA-N 0 3 189.167 -0.280 10 5 ABBEHN COC(=O)[C@]1(O)CCCC1[N+](=O)[O-] 39083539 168125185 /nfs/dbraw/zinc/12/51/85/168125185.db2.gz MQHNNFYBXPBMQM-VDTYLAMSSA-N 0 3 189.167 -0.280 10 5 ABBEHN COC(=O)[C@]1(O)CCCC1[N+](=O)[O-] 39083535 168125297 /nfs/dbraw/zinc/12/52/97/168125297.db2.gz MQHNNFYBXPBMQM-FSPLSTOPSA-N 0 3 189.167 -0.280 10 5 ABBEHN NCc1cc([N+](=O)[O-])cc(=O)[nH]1 95766835 169221288 /nfs/dbraw/zinc/22/12/88/169221288.db2.gz PBGDXKQYIOMIDM-UHFFFAOYSA-N 0 3 169.140 -0.258 10 5 ABBEHN NNc1ccc([N+](=O)[O-])c(N)n1 37737509 171065386 /nfs/dbraw/zinc/06/53/86/171065386.db2.gz DPMHGLCZOCKYTM-UHFFFAOYSA-N 0 3 169.144 -0.142 10 5 ABBEHN CN1CCC(O)(C[N+](=O)[O-])CC1 1708477 342960971 /nfs/dbraw/zinc/96/09/71/342960971.db2.gz XIKAWPIDTFYWLQ-UHFFFAOYSA-N 0 3 174.200 -0.280 10 5 ABBEHN O=[N+]([O-])c1cnn(C2CNC2)c1 54931665 343331443 /nfs/dbraw/zinc/33/14/43/343331443.db2.gz ZPAWGKDQFDLLHX-UHFFFAOYSA-N 0 3 168.156 -0.064 10 5 ABBEHN O=[N+]([O-])c1cnc(OC2CNC2)nc1 62810095 343380916 /nfs/dbraw/zinc/38/09/16/343380916.db2.gz NFCAWNJABYDFEE-UHFFFAOYSA-N 0 3 196.166 -0.265 10 5 ABBEHN Cn1cnc([N+](=O)[O-])c1OC1CNC1 62810166 343381179 /nfs/dbraw/zinc/38/11/79/343381179.db2.gz ITVJXSZUYGWICD-UHFFFAOYSA-N 0 3 198.182 -0.321 10 5 ABBEHN C[C@H]1CC(=O)NCC1[N+](=O)[O-] 96032615 343693493 /nfs/dbraw/zinc/69/34/93/343693493.db2.gz WBGMYRVCMDZEOV-CRCLSJGQSA-N 0 3 158.157 -0.212 10 5 ABBEHN C[C@H]1CC(=O)NCC1[N+](=O)[O-] 96032613 343693546 /nfs/dbraw/zinc/69/35/46/343693546.db2.gz WBGMYRVCMDZEOV-WHFBIAKZSA-N 0 3 158.157 -0.212 10 5 ABBEHN Cn1cc([N+](=O)[O-])c(NC2CNC2)n1 231672208 344656852 /nfs/dbraw/zinc/65/68/52/344656852.db2.gz DNYNCGGYBAACSM-UHFFFAOYSA-N 0 3 197.198 -0.288 10 5 ABBEHN NN=c1cc([N+](=O)[O-])cc(N)[nH]1 236283246 344779631 /nfs/dbraw/zinc/77/96/31/344779631.db2.gz UGAPGDNEQHKCFX-UHFFFAOYSA-N 0 3 169.144 -0.142 10 5 ABBEHN NNc1cc([N+](=O)[O-])cc(N)n1 236283246 344779632 /nfs/dbraw/zinc/77/96/32/344779632.db2.gz UGAPGDNEQHKCFX-UHFFFAOYSA-N 0 3 169.144 -0.142 10 5 ABBEHN C[C@@H]1CC(=O)NCC1[N+](=O)[O-] 96032614 351678040 /nfs/dbraw/zinc/67/80/40/351678040.db2.gz WBGMYRVCMDZEOV-RFZPGFLSSA-N 0 3 158.157 -0.212 10 5 ABBEHN C[C@@H]1CC(=O)NCC1[N+](=O)[O-] 96032612 351678460 /nfs/dbraw/zinc/67/84/60/351678460.db2.gz WBGMYRVCMDZEOV-UHNVWZDZSA-N 0 3 158.157 -0.212 10 5 ABBEHN Nc1c([N+](=O)[O-])cnn1C1CNC1 725258078 537926558 /nfs/dbraw/zinc/92/65/58/537926558.db2.gz FTJIEQHMBXWKDH-UHFFFAOYSA-N 0 3 183.171 -0.482 10 5 ABBEHN C=C1C([N+](=O)[O-])=C(N)NC2=NCCN12 687728156 571903578 /nfs/dbraw/zinc/90/35/78/571903578.db2.gz XUCFJIGWWFVFFS-UHFFFAOYSA-N 0 3 195.182 -0.821 10 5 ABBEHN COC[C@@H](O)COCC(C)[N+](=O)[O-] 687757264 571953952 /nfs/dbraw/zinc/95/39/52/571953952.db2.gz BXGKFLSUOOEAFM-NKWVEPMBSA-N 0 3 193.199 -0.325 10 5 ABBEHN CN(C)C[C@H](O)C(C)(C)[N+](=O)[O-] 687757241 571953982 /nfs/dbraw/zinc/95/39/82/571953982.db2.gz IWXHCUHJDCNZEI-LURJTMIESA-N 0 3 176.216 -0.036 10 5 ABBEHN [NH3+][C@@H](C[C@H]1CC1[N+](=O)[O-])C(=O)[O-] 13355828 571979972 /nfs/dbraw/zinc/97/99/72/571979972.db2.gz MTXZWQPKPBJVKF-YUPRTTJUSA-N 0 3 174.156 -0.546 10 5 ABBEHN COC[C@H](O)COCC(C)[N+](=O)[O-] 687757263 571953468 /nfs/dbraw/zinc/95/34/68/571953468.db2.gz BXGKFLSUOOEAFM-BQBZGAKWSA-N 0 3 193.199 -0.325 10 5 ABBEHN CC(COCCO)[N+](=O)[O-] 687758271 571953523 /nfs/dbraw/zinc/95/35/23/571953523.db2.gz CVJGTEFXBPDZJO-YFKPBYRVSA-N 0 3 149.146 -0.340 10 5 ABBEHN CC(=O)OCCC([C@@H](C)O)[N+](=O)[O-] 687757293 571954297 /nfs/dbraw/zinc/95/42/97/571954297.db2.gz YXUWLWDEANXFMF-IYSWYEEDSA-N 0 3 191.183 -0.034 10 5 ABBEHN COC(=O)[C@@H](O)C(C)[N+](=O)[O-] 113226960 574047666 /nfs/dbraw/zinc/04/76/66/574047666.db2.gz RNBAVUBZUOLXKY-IMJSIDKUSA-N 0 3 163.129 -0.815 10 5 ABBEHN C[C@H]1[C@H](CO)CCN1CC[N+](=O)[O-] 1307726356 1170182170 /nfs/dbraw/zinc/18/21/70/1170182170.db2.gz CFSUSBUPRYWAOQ-YUMQZZPRSA-N 0 3 188.227 -0.034 10 5 ABBEHN C[C@H]1[C@@H](CO)CCN1CC[N+](=O)[O-] 1307726354 1170182325 /nfs/dbraw/zinc/18/23/25/1170182325.db2.gz CFSUSBUPRYWAOQ-JGVFFNPUSA-N 0 3 188.227 -0.034 10 5 ABBEHN C[C@@H]1[C@@H](CO)CCN1CC[N+](=O)[O-] 1307726353 1170183709 /nfs/dbraw/zinc/18/37/09/1170183709.db2.gz CFSUSBUPRYWAOQ-HTQZYQBOSA-N 0 3 188.227 -0.034 10 5 ABBEHN C[C@@H]1[C@H](CO)CCN1CC[N+](=O)[O-] 1307726355 1170184091 /nfs/dbraw/zinc/18/40/91/1170184091.db2.gz CFSUSBUPRYWAOQ-SFYZADRCSA-N 0 3 188.227 -0.034 10 5 ABBEHN C[C@H]1CN(CC[N+](=O)[O-])CCN1C 1333872644 1170333799 /nfs/dbraw/zinc/33/37/99/1170333799.db2.gz CDMNTOHNTQHHBN-QMMMGPOBSA-N 0 3 187.243 -0.101 10 5 ABBEHN C[C@@H]1CN(CC[N+](=O)[O-])CCN1C 1333872642 1170335257 /nfs/dbraw/zinc/33/52/57/1170335257.db2.gz CDMNTOHNTQHHBN-MRVPVSSYSA-N 0 3 187.243 -0.101 10 5 ABBEHN [NH3+][C@@H](C[C@@H]1CC1[N+](=O)[O-])C(=O)[O-] 13355824 571743703 /nfs/dbraw/zinc/74/37/03/571743703.db2.gz MTXZWQPKPBJVKF-MROZADKFSA-N 0 3 174.156 -0.546 10 5 ABBEHN N=c1ccn(N)cc1[N+](=O)[O-] 725441644 571748150 /nfs/dbraw/zinc/74/81/50/571748150.db2.gz IVZAGWQIIBBMED-UHFFFAOYSA-N 0 3 154.129 -0.410 10 5 ABBEHN [NH3+][C@H](C[C@H]1CC1[N+](=O)[O-])C(=O)[O-] 14420009 571754064 /nfs/dbraw/zinc/75/40/64/571754064.db2.gz MTXZWQPKPBJVKF-LMVFSUKVSA-N 0 3 174.156 -0.546 10 5 ABBEHN [NH3+][C@H](C[C@@H]1CC1[N+](=O)[O-])C(=O)[O-] 14420008 571755535 /nfs/dbraw/zinc/75/55/35/571755535.db2.gz MTXZWQPKPBJVKF-WDCZJNDASA-N 0 3 174.156 -0.546 10 5 ABBEHN C[N+](C)(N)CCC(=O)[O-] 1606391 571777074 /nfs/dbraw/zinc/77/70/74/571777074.db2.gz SDYOJTWIOJUMGP-UHFFFAOYSA-O 0 3 133.171 -0.589 10 5 ABBEHN CC[C@@](CN)(CCO)[N+](=O)[O-] 39136151 571786312 /nfs/dbraw/zinc/78/63/12/571786312.db2.gz OGJZTGOSUQLWSE-LURJTMIESA-N 0 3 162.189 -0.247 10 5 ABBEHN NC1=C([N+](=O)[O-])C=C[C@@](N)(O)C1 143517070 571820282 /nfs/dbraw/zinc/82/02/82/571820282.db2.gz YHEADQKJWCDXNP-ZCFIWIBFSA-N 0 3 171.156 -0.959 10 5 ABBEHN NC1=C([N+](=O)[O-])C=C[C@](N)(O)C1 143517253 571820405 /nfs/dbraw/zinc/82/04/05/571820405.db2.gz YHEADQKJWCDXNP-LURJTMIESA-N 0 3 171.156 -0.959 10 5 ABBEHN COC(=O)[C@H](N)CC(C)[N+](=O)[O-] 687727778 571897143 /nfs/dbraw/zinc/89/71/43/571897143.db2.gz MQZBOAPMZSFUFP-RFZPGFLSSA-N 0 3 176.172 -0.458 10 5 ABBEHN CC(n1ccc(N)nc1=O)[N+](=O)[O-] 687727376 571897754 /nfs/dbraw/zinc/89/77/54/571897754.db2.gz RQSXSZNYSLXLLB-BYPYZUCNSA-N 0 3 184.155 -0.137 10 5 ABBEHN CC(n1ccc(N)nc1=O)[N+](=O)[O-] 687727377 571898812 /nfs/dbraw/zinc/89/88/12/571898812.db2.gz RQSXSZNYSLXLLB-SCSAIBSYSA-N 0 3 184.155 -0.137 10 5 ABBEHN CCNC[C@](C)(CO)[N+](=O)[O-] 687728115 571903486 /nfs/dbraw/zinc/90/34/86/571903486.db2.gz KADWXYZIGXVMGE-ZCFIWIBFSA-N 0 3 162.189 -0.376 10 5 ABBEHN CCNC[C@@](C)(CO)[N+](=O)[O-] 687728114 571902951 /nfs/dbraw/zinc/90/29/51/571902951.db2.gz KADWXYZIGXVMGE-LURJTMIESA-N 0 3 162.189 -0.376 10 5 ABBEHN CC[C@](CO)(CNC)[N+](=O)[O-] 687728132 571903054 /nfs/dbraw/zinc/90/30/54/571903054.db2.gz OTTHSWKRKNGKFH-ZCFIWIBFSA-N 0 3 162.189 -0.376 10 5 ABBEHN CC[C@@](CO)(CNC)[N+](=O)[O-] 687728131 571903440 /nfs/dbraw/zinc/90/34/40/571903440.db2.gz OTTHSWKRKNGKFH-LURJTMIESA-N 0 3 162.189 -0.376 10 5 ABBEHN CC1(C)OCC(CN)([N+](=O)[O-])CO1 687728225 571904168 /nfs/dbraw/zinc/90/41/68/571904168.db2.gz LKBOJBYCMFGIMW-UHFFFAOYSA-N 0 3 190.199 -0.257 10 5 ABBEHN C[C@@]1(C(N)=O)CCC1[N+](=O)[O-] 687807612 571919049 /nfs/dbraw/zinc/91/90/49/571919049.db2.gz DAAYMPNLDNKNHG-INEUFUBQSA-N 0 3 158.157 -0.083 10 5 ABBEHN C[C@]1(C(N)=O)CCC1[N+](=O)[O-] 687807613 571918705 /nfs/dbraw/zinc/91/87/05/571918705.db2.gz DAAYMPNLDNKNHG-NJGYIYPDSA-N 0 3 158.157 -0.083 10 5 ABBEHN C[C@@]1(C(N)=O)CCC1[N+](=O)[O-] 687807614 571919293 /nfs/dbraw/zinc/91/92/93/571919293.db2.gz DAAYMPNLDNKNHG-UJURSFKZSA-N 0 3 158.157 -0.083 10 5 ABBEHN C[C@]1(C(N)=O)CCC1[N+](=O)[O-] 687807615 571920255 /nfs/dbraw/zinc/92/02/55/571920255.db2.gz DAAYMPNLDNKNHG-XINAWCOVSA-N 0 3 158.157 -0.083 10 5 ABBEHN CCC[C@@](CN)(CO)[N+](=O)[O-] 687808165 571923378 /nfs/dbraw/zinc/92/33/78/571923378.db2.gz DHGWBZHQBXNZGI-ZCFIWIBFSA-N 0 3 162.189 -0.247 10 5 ABBEHN CCC[C@](CN)(CO)[N+](=O)[O-] 687808161 571924558 /nfs/dbraw/zinc/92/45/58/571924558.db2.gz DHGWBZHQBXNZGI-LURJTMIESA-N 0 3 162.189 -0.247 10 5 ABBEHN CC(=O)OCCC([C@H](C)O)[N+](=O)[O-] 687757292 571953425 /nfs/dbraw/zinc/95/34/25/571953425.db2.gz YXUWLWDEANXFMF-FSPLSTOPSA-N 0 3 191.183 -0.034 10 5 ABBEHN CC[C@H](O)C(CC(=O)OC)[N+](=O)[O-] 687757742 571953845 /nfs/dbraw/zinc/95/38/45/571953845.db2.gz LTNSEIUOLBTTSU-WDSKDSINSA-N 0 3 191.183 -0.034 10 5 ABBEHN CC[C@H](O)C(CC(=O)OC)[N+](=O)[O-] 687757741 571954023 /nfs/dbraw/zinc/95/40/23/571954023.db2.gz LTNSEIUOLBTTSU-RITPCOANSA-N 0 3 191.183 -0.034 10 5 ABBEHN CC[C@@H](O)C(CC(=O)OC)[N+](=O)[O-] 687757739 571954216 /nfs/dbraw/zinc/95/42/16/571954216.db2.gz LTNSEIUOLBTTSU-NTSWFWBYSA-N 0 3 191.183 -0.034 10 5 ABBEHN CC(COCCO)[N+](=O)[O-] 687758270 571954491 /nfs/dbraw/zinc/95/44/91/571954491.db2.gz CVJGTEFXBPDZJO-RXMQYKEDSA-N 0 3 149.146 -0.340 10 5 ABBEHN COC[C@H](O)COCC(C)[N+](=O)[O-] 687757266 571954545 /nfs/dbraw/zinc/95/45/45/571954545.db2.gz BXGKFLSUOOEAFM-RQJHMYQMSA-N 0 3 193.199 -0.325 10 5 ABBEHN CN(C)C[C@@H](O)C(C)(C)[N+](=O)[O-] 687757242 571954714 /nfs/dbraw/zinc/95/47/14/571954714.db2.gz IWXHCUHJDCNZEI-ZCFIWIBFSA-N 0 3 176.216 -0.036 10 5 ABBEHN C[C@H]1CC([N+](=O)[O-])[C@@H](O)C(=O)O1 687757877 571957312 /nfs/dbraw/zinc/95/73/12/571957312.db2.gz XULKTADDMYZSJS-VPENINKCSA-N 0 3 175.140 -0.672 10 5 ABBEHN COC[C@@H](O)COCC(C)[N+](=O)[O-] 687757265 571955259 /nfs/dbraw/zinc/95/52/59/571955259.db2.gz BXGKFLSUOOEAFM-RNFRBKRXSA-N 0 3 193.199 -0.325 10 5 ABBEHN CC(=O)OCCC([C@H](C)O)[N+](=O)[O-] 687757291 571955311 /nfs/dbraw/zinc/95/53/11/571955311.db2.gz YXUWLWDEANXFMF-CAHLUQPWSA-N 0 3 191.183 -0.034 10 5 ABBEHN CC[C@@H](O)C(CC(=O)OC)[N+](=O)[O-] 687757740 571955373 /nfs/dbraw/zinc/95/53/73/571955373.db2.gz LTNSEIUOLBTTSU-PHDIDXHHSA-N 0 3 191.183 -0.034 10 5 ABBEHN CC(=O)OCCC([C@@H](C)O)[N+](=O)[O-] 687757294 571955476 /nfs/dbraw/zinc/95/54/76/571955476.db2.gz YXUWLWDEANXFMF-VDTYLAMSSA-N 0 3 191.183 -0.034 10 5 ABBEHN C[C@H]1CC([N+](=O)[O-])[C@H](O)C(=O)O1 687757878 571956216 /nfs/dbraw/zinc/95/62/16/571956216.db2.gz XULKTADDMYZSJS-YUPRTTJUSA-N 0 3 175.140 -0.672 10 5 ABBEHN C[C@@H](O)C[N-][N+](=O)C(C)(C)[N+](=O)[O-] 687758196 571956290 /nfs/dbraw/zinc/95/62/90/571956290.db2.gz LHIQHMGNSRGVKU-RXMQYKEDSA-N 0 3 192.195 -0.337 10 5 ABBEHN COCC(CO)[N+](=O)[O-] 687758279 571956850 /nfs/dbraw/zinc/95/68/50/571956850.db2.gz FPGLJTOWLGQWOF-SCSAIBSYSA-N 0 3 135.119 -0.730 10 5 ABBEHN COCC(CO)[N+](=O)[O-] 687758278 571957020 /nfs/dbraw/zinc/95/70/20/571957020.db2.gz FPGLJTOWLGQWOF-BYPYZUCNSA-N 0 3 135.119 -0.730 10 5 ABBEHN C[C@H](O)C[N-][N+](=O)C(C)(C)[N+](=O)[O-] 687758197 571957555 /nfs/dbraw/zinc/95/75/55/571957555.db2.gz LHIQHMGNSRGVKU-YFKPBYRVSA-N 0 3 192.195 -0.337 10 5 ABBEHN C[C@@H]1CC([N+](=O)[O-])[C@@H](O)C(=O)O1 687762930 571968959 /nfs/dbraw/zinc/96/89/59/571968959.db2.gz XULKTADDMYZSJS-MROZADKFSA-N 0 3 175.140 -0.672 10 5 ABBEHN C[C@@H]1CC([N+](=O)[O-])[C@H](O)C(=O)O1 687762933 571968980 /nfs/dbraw/zinc/96/89/80/571968980.db2.gz XULKTADDMYZSJS-WISUUJSJSA-N 0 3 175.140 -0.672 10 5 ABBEHN C[C@@H]1CC([N+](=O)[O-])[C@H](O)C(=O)O1 687762932 571969649 /nfs/dbraw/zinc/96/96/49/571969649.db2.gz XULKTADDMYZSJS-WDCZJNDASA-N 0 3 175.140 -0.672 10 5 ABBEHN C[C@@H]1CC([N+](=O)[O-])[C@@H](O)C(=O)O1 687762931 571970070 /nfs/dbraw/zinc/97/00/70/571970070.db2.gz XULKTADDMYZSJS-UOWFLXDJSA-N 0 3 175.140 -0.672 10 5 ABBEHN C[C@]1([C@H]([NH3+])C(=O)[O-])CC1[N+](=O)[O-] 713841659 572330391 /nfs/dbraw/zinc/33/03/91/572330391.db2.gz HTRCJLNOJDNKMP-RPDRRWSUSA-N 0 3 174.156 -0.546 10 5 ABBEHN C[C@]1([C@@H]([NH3+])C(=O)[O-])CC1[N+](=O)[O-] 713841649 572331148 /nfs/dbraw/zinc/33/11/48/572331148.db2.gz HTRCJLNOJDNKMP-IWGUZYHVSA-N 0 3 174.156 -0.546 10 5 ABBEHN C[C@]1([C@@H]([NH3+])C(=O)[O-])CC1[N+](=O)[O-] 713841647 572331476 /nfs/dbraw/zinc/33/14/76/572331476.db2.gz HTRCJLNOJDNKMP-FKZODXBYSA-N 0 3 174.156 -0.546 10 5 ABBEHN C[C@]1([C@H]([NH3+])C(=O)[O-])CC1[N+](=O)[O-] 713841656 572332259 /nfs/dbraw/zinc/33/22/59/572332259.db2.gz HTRCJLNOJDNKMP-KODRXGBYSA-N 0 3 174.156 -0.546 10 5 ABBEHN CC(COC(=O)CO)[N+](=O)[O-] 307905328 572749096 /nfs/dbraw/zinc/74/90/96/572749096.db2.gz QWVOWZZQDYWTLJ-SCSAIBSYSA-N 0 3 163.129 -0.813 10 5 ABBEHN CC(COC(=O)CO)[N+](=O)[O-] 307905327 572749340 /nfs/dbraw/zinc/74/93/40/572749340.db2.gz QWVOWZZQDYWTLJ-BYPYZUCNSA-N 0 3 163.129 -0.813 10 5 ABBEHN [NH3+][C@H](C[C@H]1CC1[N+](=O)[O-])C(=O)[O-] 257487347 572799719 /nfs/dbraw/zinc/79/97/19/572799719.db2.gz MTXZWQPKPBJVKF-VPENINKCSA-N 0 3 174.156 -0.546 10 5 ABBEHN CC(C)[C@@H]([N+](=O)[O-])C1(O)CNC1 713760870 572822634 /nfs/dbraw/zinc/82/26/34/572822634.db2.gz RNVLXMCMZMXIMW-ZCFIWIBFSA-N 0 3 174.200 -0.378 10 5 ABBEHN CC(C)[C@H]([N+](=O)[O-])C1(O)CNC1 713760862 572824620 /nfs/dbraw/zinc/82/46/20/572824620.db2.gz RNVLXMCMZMXIMW-LURJTMIESA-N 0 3 174.200 -0.378 10 5 ABBEHN Cn1ncc([N+](=O)[O-])c1[C@H](O)CN 76166892 572947154 /nfs/dbraw/zinc/94/71/54/572947154.db2.gz KYYPSLVGYRKCNK-RXMQYKEDSA-N 0 3 186.171 -0.680 10 5 ABBEHN CNC[C@H](O)c1cc([N+](=O)[O-])no1 82391909 573024133 /nfs/dbraw/zinc/02/41/33/573024133.db2.gz CYHYOBXZPDZNQW-BYPYZUCNSA-N 0 3 187.155 -0.164 10 5 ABBEHN CN[C@H](C)C[N+](=O)[O-] 104620301 573085302 /nfs/dbraw/zinc/08/53/02/573085302.db2.gz XHZWGAGXHXMFEM-SCSAIBSYSA-N 0 3 118.136 -0.129 10 5 ABBEHN C[C@@H](C[N+](=O)[O-])N1CC(N(C)C)C1 308267543 573115410 /nfs/dbraw/zinc/11/54/10/573115410.db2.gz QLPDXSOJZSDQDX-ZETCQYMHSA-N 0 3 187.243 -0.103 10 5 ABBEHN C[C@H](C[N+](=O)[O-])N1CC(N(C)C)C1 308267542 573115883 /nfs/dbraw/zinc/11/58/83/573115883.db2.gz QLPDXSOJZSDQDX-SSDOTTSWSA-N 0 3 187.243 -0.103 10 5 ABBEHN CC[C@@](CN)(CO)[N+](=O)[O-] 104658244 573132460 /nfs/dbraw/zinc/13/24/60/573132460.db2.gz VHQPBWSVSCXCRP-RXMQYKEDSA-N 0 3 148.162 -0.637 10 5 ABBEHN N[C@@H](CO)c1cc([N+](=O)[O-])c[nH]1 104674908 573165909 /nfs/dbraw/zinc/16/59/09/573165909.db2.gz RWQIOLISXHJXKM-YFKPBYRVSA-N 0 3 171.156 -0.085 10 5 ABBEHN Cn1c(CN)cnc1[N+](=O)[O-] 238532204 573833185 /nfs/dbraw/zinc/83/31/85/573833185.db2.gz ZWINMDRVOPYCNA-UHFFFAOYSA-N 0 3 156.145 -0.213 10 5 ABBEHN [NH3+][C@@H](CO)c1c[n-]c(=O)c([N+](=O)[O-])c1 104501967 574015882 /nfs/dbraw/zinc/01/58/82/574015882.db2.gz HNXIGTJAQVQGIW-YFKPBYRVSA-N 0 3 199.166 -0.313 10 5 ABBEHN Nc1ncc([C@H](N)CO)cc1[N+](=O)[O-] 104499848 574017263 /nfs/dbraw/zinc/01/72/63/574017263.db2.gz WTUGWHMVMSGKFJ-RXMQYKEDSA-N 0 3 198.182 -0.436 10 5 ABBEHN