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-])c1ccc(C=C2C[NH2+]C2)cn1 675056426 538449414 /nfs/dbraw/zinc/44/94/14/538449414.db2.gz PVMLLCMALYVJNO-UHFFFAOYSA-N 1 0 191.190 0.976 10 5 ACBERO C[NH2+]CCNc1cc([N+](=O)[O-])ccn1 54244735 756966007 /nfs/dbraw/zinc/96/60/07/756966007.db2.gz OEBAKPXRNXBAHL-UHFFFAOYSA-N 1 0 196.210 0.621 10 5 ACBERO C[NH2+]CCCn1nc([N+](=O)[O-])cc1C 300834464 571979795 /nfs/dbraw/zinc/97/97/95/571979795.db2.gz CZXFMFLKMDCXAN-UHFFFAOYSA-N 1 0 198.226 0.709 10 5 ACBERO C[C@H]1O[C@H](C[N+](C)(C)C)CC1=O 13455014 571981125 /nfs/dbraw/zinc/98/11/25/571981125.db2.gz XKOQIVSZENKHPJ-SFYZADRCSA-N 1 0 172.248 0.439 10 5 ACBERO C[N+](C)(C)CCCCO 13551443 571986973 /nfs/dbraw/zinc/98/69/73/571986973.db2.gz WZENRHJTCWKPAZ-UHFFFAOYSA-N 1 0 132.227 0.465 10 5 ACBERO [NH3+][C@H](CO)Cc1ccccc1[N+](=O)[O-] 219529989 571996756 /nfs/dbraw/zinc/99/67/56/571996756.db2.gz SYHMVMXCVCAFCG-QMMMGPOBSA-N 1 0 196.206 0.457 10 5 ACBERO C[N+](C)(C)C[C@@H](O)CF 114742600 573112488 /nfs/dbraw/zinc/11/24/88/573112488.db2.gz MXCXXPAEEOAFLC-LURJTMIESA-N 1 0 136.190 0.023 10 5 ACBERO C[C@@H]([C@@H]1CCC[N@@H+]1C)[N+](=O)[O-] 258595597 573223952 /nfs/dbraw/zinc/22/39/52/573223952.db2.gz ULEYETVVSGQYIC-BQBZGAKWSA-N 1 0 158.201 0.746 10 5 ACBERO O=[N+]([O-])CCC1CC[NH2+]CC1 258488362 573261452 /nfs/dbraw/zinc/26/14/52/573261452.db2.gz JTXAPDUQYVTEMK-UHFFFAOYSA-N 1 0 158.201 0.653 10 5 ACBERO C[NH2+][C@H](C)c1cc([N+](=O)[O-])c[nH]c1=O 238332410 573283897 /nfs/dbraw/zinc/28/38/97/573283897.db2.gz LEXKTNCCRCBPNQ-RXMQYKEDSA-N 1 0 197.194 0.976 10 5 ACBERO C[C@@H]([C@@H]1CC[N@H+](C)C1)[N+](=O)[O-] 258490376 573286496 /nfs/dbraw/zinc/28/64/96/573286496.db2.gz KBGLXBWCTIWXKO-NKWVEPMBSA-N 1 0 158.201 0.603 10 5 ACBERO C1CC[N+]2(C1)CCOCC2 116584132 573296676 /nfs/dbraw/zinc/29/66/76/573296676.db2.gz FQQZXAWORYZTBG-UHFFFAOYSA-N 1 0 142.222 0.627 10 5 ACBERO C[N@@H+]1CCC[C@@H]1C[N+](=O)[O-] 258629598 573324012 /nfs/dbraw/zinc/32/40/12/573324012.db2.gz XPXLFUDRBZKNKX-ZCFIWIBFSA-N 1 0 144.174 0.357 10 5 ACBERO CC[NH2+]CCn1cc(C)c([N+](=O)[O-])n1 69760460 573344496 /nfs/dbraw/zinc/34/44/96/573344496.db2.gz GNDIOTZNBOPPND-UHFFFAOYSA-N 1 0 198.226 0.709 10 5 ACBERO Cc1cn([C@@H]2CC[NH2+]C2)nc1[N+](=O)[O-] 69760458 573344800 /nfs/dbraw/zinc/34/48/00/573344800.db2.gz SXFXGSYBVLQQIC-SSDOTTSWSA-N 1 0 196.210 0.634 10 5 ACBERO Cc1cn([C@H]2CC[NH2+]C2)nc1[N+](=O)[O-] 69760459 573344937 /nfs/dbraw/zinc/34/49/37/573344937.db2.gz SXFXGSYBVLQQIC-ZETCQYMHSA-N 1 0 196.210 0.634 10 5 ACBERO Cc1cn(CCC[NH3+])nc1[N+](=O)[O-] 69760471 573346258 /nfs/dbraw/zinc/34/62/58/573346258.db2.gz ZXRXMNQVPWLYKY-UHFFFAOYSA-N 1 0 184.199 0.449 10 5 ACBERO CSCC[N+](C)(C)CCO 238367997 573354003 /nfs/dbraw/zinc/35/40/03/573354003.db2.gz RNBMITFTMNQFKJ-UHFFFAOYSA-N 1 0 164.294 0.418 10 5 ACBERO COc1cc(NN)[nH+]cc1[N+](=O)[O-] 238387543 573401276 /nfs/dbraw/zinc/40/12/76/573401276.db2.gz NVRNKOGXIYOWPE-UHFFFAOYSA-N 1 0 184.155 0.284 10 5 ACBERO C[C@@H](O)C[N+]1(CO)CCCCC1 238401146 573455134 /nfs/dbraw/zinc/45/51/34/573455134.db2.gz CHPNJZGDHAAXNR-SECBINFHSA-N 1 0 174.264 0.318 10 5 ACBERO COc1cnc(C[NH3+])c([N+](=O)[O-])c1 238405564 573465181 /nfs/dbraw/zinc/46/51/81/573465181.db2.gz OXDXNSXWRYEQDN-UHFFFAOYSA-N 1 0 183.167 0.457 10 5 ACBERO Cn1cnc([N+](=O)[O-])c1NCCC[NH3+] 35663872 572027856 /nfs/dbraw/zinc/02/78/56/572027856.db2.gz UQYSTBXXKGIUGA-UHFFFAOYSA-N 1 0 199.214 0.089 10 5 ACBERO Cc1cc([N+](=O)[O-])nn1C/C=C/C[NH3+] 300916206 572045946 /nfs/dbraw/zinc/04/59/46/572045946.db2.gz STTDXRLICOSVKM-NSCUHMNNSA-N 1 0 196.210 0.615 10 5 ACBERO C[NH+]1CCC(CC[N+](=O)[O-])CC1 257829011 573536655 /nfs/dbraw/zinc/53/66/55/573536655.db2.gz IPFUSLIGXLZCOZ-UHFFFAOYSA-N 1 0 172.228 0.995 10 5 ACBERO C[C@H](C[C@@H]1CC[N@H+](C)C1)[N+](=O)[O-] 257831065 573559744 /nfs/dbraw/zinc/55/97/44/573559744.db2.gz JKPBRRNXSCQUGJ-SFYZADRCSA-N 1 0 172.228 0.993 10 5 ACBERO Nc1cc2c(cc1[N+](=O)[O-])OC[C@H]2[NH3+] 713767528 572838290 /nfs/dbraw/zinc/83/82/90/572838290.db2.gz GOGGIEFAAKJJDS-ZCFIWIBFSA-N 1 0 195.178 0.569 10 5 ACBERO CC(C)[C@@H]([NH3+])c1c([N+](=O)[O-])cnn1C 75854373 572903744 /nfs/dbraw/zinc/90/37/44/572903744.db2.gz IGMSOZKOVXLMFZ-SSDOTTSWSA-N 1 0 198.226 0.984 10 5 ACBERO O=[N+]([O-])[C@@H]1CCC[NH2+]CC1 165784708 572912374 /nfs/dbraw/zinc/91/23/74/572912374.db2.gz CZUMHDBSMMGVBC-ZCFIWIBFSA-N 1 0 144.174 0.405 10 5 ACBERO CC(C)C[N+](C)(C)C[C@H](O)CO 238167053 572961016 /nfs/dbraw/zinc/96/10/16/572961016.db2.gz CSYKRWZQDYCLAU-VIFPVBQESA-N 1 0 176.280 0.072 10 5 ACBERO [NH3+]CCCC[N+](=O)[O-] 104650948 573122325 /nfs/dbraw/zinc/12/23/25/573122325.db2.gz FWCJKIJOSHJPKR-UHFFFAOYSA-N 1 0 118.136 0.002 10 5 ACBERO CC[C@](C)(O)C[NH2+][C@@H](C)C[N+](=O)[O-] 308306832 573196242 /nfs/dbraw/zinc/19/62/42/573196242.db2.gz OXQLQJCCJDCNQK-YUMQZZPRSA-N 1 0 190.243 0.402 10 5 ACBERO C[C@@H]([C@H]1CCC[N@H+](C)C1)[N+](=O)[O-] 257974645 573223255 /nfs/dbraw/zinc/22/32/55/573223255.db2.gz ZAGMXNVZBVTSTJ-YUMQZZPRSA-N 1 0 172.228 0.993 10 5 ACBERO C[C@@H]([C@H]1CCC[N@@H+]1C)[N+](=O)[O-] 258595598 573222552 /nfs/dbraw/zinc/22/25/52/573222552.db2.gz ULEYETVVSGQYIC-NKWVEPMBSA-N 1 0 158.201 0.746 10 5 ACBERO CSC[N+](C)(C)CCO 238375438 573383509 /nfs/dbraw/zinc/38/35/09/573383509.db2.gz ZPLZVKQWXNAFFI-UHFFFAOYSA-N 1 0 150.267 0.376 10 5 ACBERO C[C@H](O)[C@@H](C)C[N+](C)(C)C 238455844 573593204 /nfs/dbraw/zinc/59/32/04/573593204.db2.gz OHRZXFKSTIQKNB-YUMQZZPRSA-N 1 0 146.254 0.710 10 5 ACBERO C=CC(=O)OC[C@H](C)[N+](C)(C)C 33754382 573653014 /nfs/dbraw/zinc/65/30/14/573653014.db2.gz TXJWOPUIAVNZQP-QMMMGPOBSA-N 1 0 172.248 0.810 10 5 ACBERO [NH3+]C/C=C/Cn1ccc([N+](=O)[O-])n1 85055296 573690977 /nfs/dbraw/zinc/69/09/77/573690977.db2.gz RRDDAPZZXRLOOL-OWOJBTEDSA-N 1 0 182.183 0.306 10 5 ACBERO [NH3+]C/C=C/Cn1cc([N+](=O)[O-])cn1 85055269 573695030 /nfs/dbraw/zinc/69/50/30/573695030.db2.gz LFNNQWDETMCGOM-OWOJBTEDSA-N 1 0 182.183 0.306 10 5 ACBERO C[C@H](O)[C@H](C)C[N+](C)(C)C 238481872 573694786 /nfs/dbraw/zinc/69/47/86/573694786.db2.gz OHRZXFKSTIQKNB-SFYZADRCSA-N 1 0 146.254 0.710 10 5 ACBERO Cc1c([C@@H]([NH3+])CO)cccc1[N+](=O)[O-] 72191330 573792233 /nfs/dbraw/zinc/79/22/33/573792233.db2.gz YFEWVNTWNADDSI-QMMMGPOBSA-N 1 0 196.206 0.895 10 5 ACBERO Cc1cc(C2C[NH2+]C2)ncc1[N+](=O)[O-] 238521397 573792541 /nfs/dbraw/zinc/79/25/41/573792541.db2.gz TWUCPPRSXSTQGR-UHFFFAOYSA-N 1 0 193.206 0.985 10 5 ACBERO Cc1cccc([C@@H](N)C[NH3+])c1[N+](=O)[O-] 72200444 573798880 /nfs/dbraw/zinc/79/88/80/573798880.db2.gz DWAIXDZSZSUDOH-QMMMGPOBSA-N 1 0 195.222 0.862 10 5 ACBERO Cc1cc([N+](=O)[O-])ccc1[C@@H]([NH3+])CO 72197786 573799005 /nfs/dbraw/zinc/79/90/05/573799005.db2.gz WPGQBTTUZIKTIO-VIFPVBQESA-N 1 0 196.206 0.895 10 5 ACBERO Cc1cc([N+](=O)[O-])ccc1[C@@H](N)C[NH3+] 72200458 573799223 /nfs/dbraw/zinc/79/92/23/573799223.db2.gz WLUWXGSIZOLDMN-VIFPVBQESA-N 1 0 195.222 0.862 10 5 ACBERO Cc1cccc([C@@H]([NH3+])CO)c1[N+](=O)[O-] 72197774 573799294 /nfs/dbraw/zinc/79/92/94/573799294.db2.gz IOAFWXPFHHWBAG-QMMMGPOBSA-N 1 0 196.206 0.895 10 5 ACBERO Cc1ccc([N+](=O)[O-])cc1[C@H]([NH3+])CO 72197779 573799452 /nfs/dbraw/zinc/79/94/52/573799452.db2.gz ADISPFSUHLIZGZ-SECBINFHSA-N 1 0 196.206 0.895 10 5 ACBERO O=[N+]([O-])c1cnccc1NC1C[NH2+]C1 85256853 573810020 /nfs/dbraw/zinc/81/00/20/573810020.db2.gz FSAQOKUKOBAMEN-UHFFFAOYSA-N 1 0 194.194 0.374 10 5 ACBERO Cc1cc([N+](C)(C)C)nc(N)n1 238526234 573824651 /nfs/dbraw/zinc/82/46/51/573824651.db2.gz MOPWEABNNPALRR-UHFFFAOYSA-N 1 0 167.236 0.564 10 5 ACBERO CC(C)(C[NH3+])[N+](=O)[O-] 101438423 573864275 /nfs/dbraw/zinc/86/42/75/573864275.db2.gz YPQQGPWKKSICKZ-UHFFFAOYSA-N 1 0 118.136 0.000 10 5 ACBERO Cc1cc([N+](=O)[O-])cnc1C1C[NH2+]C1 238554652 573885417 /nfs/dbraw/zinc/88/54/17/573885417.db2.gz YGLDZRQZDVRNGG-UHFFFAOYSA-N 1 0 193.206 0.985 10 5 ACBERO C[C@H](C[NH3+])n1ccnc1[N+](=O)[O-] 642821851 573906187 /nfs/dbraw/zinc/90/61/87/573906187.db2.gz QBCRZCUTHBLUHY-RXMQYKEDSA-N 1 0 170.172 0.311 10 5 ACBERO C[C@H]([C@H]1CCC[NH2+]1)[N+](=O)[O-] 258454953 573910240 /nfs/dbraw/zinc/91/02/40/573910240.db2.gz GKWLKTMSEJVVHV-PHDIDXHHSA-N 1 0 144.174 0.404 10 5 ACBERO C[C@@H]([C@H]1CCC[NH2+]1)[N+](=O)[O-] 258454950 573910560 /nfs/dbraw/zinc/91/05/60/573910560.db2.gz GKWLKTMSEJVVHV-NTSWFWBYSA-N 1 0 144.174 0.404 10 5 ACBERO C[C@@H]([C@@H]1CCC[NH2+]1)[N+](=O)[O-] 258454957 573913544 /nfs/dbraw/zinc/91/35/44/573913544.db2.gz GKWLKTMSEJVVHV-WDSKDSINSA-N 1 0 144.174 0.404 10 5 ACBERO O=c1[nH]cc([N+](=O)[O-])c2c1C[NH2+]CC2 257905351 573931863 /nfs/dbraw/zinc/93/18/63/573931863.db2.gz ZJSXOEYGOKZCKS-UHFFFAOYSA-N 1 0 195.178 0.341 10 5 ACBERO C[NH2+][C@@H](CO)c1cccc([N+](=O)[O-])c1 211772480 573945472 /nfs/dbraw/zinc/94/54/72/573945472.db2.gz PGJPMZZAKOFZLM-VIFPVBQESA-N 1 0 196.206 0.848 10 5 ACBERO Cc1ccnc([C@H](N)C[NH3+])c1[N+](=O)[O-] 104478895 574000845 /nfs/dbraw/zinc/00/08/45/574000845.db2.gz IMJJNQIOLVMDAZ-ZCFIWIBFSA-N 1 0 196.210 0.257 10 5 ACBERO Cc1nc([C@@H]([NH3+])CO)ccc1[N+](=O)[O-] 104493465 574009653 /nfs/dbraw/zinc/00/96/53/574009653.db2.gz FCBWXYSZSJKPJI-LURJTMIESA-N 1 0 197.194 0.290 10 5 ACBERO C[C@@H](O)[C@H]([NH3+])c1ccc([N+](=O)[O-])cn1 104498574 574012263 /nfs/dbraw/zinc/01/22/63/574012263.db2.gz XMLOMQOLLHLNAX-XRGYYRRGSA-N 1 0 197.194 0.370 10 5 ACBERO C[C@H](O)[C@@H]([NH3+])c1ccc([N+](=O)[O-])nc1 104497310 574014893 /nfs/dbraw/zinc/01/48/93/574014893.db2.gz WPTYYGUXWDLTJG-YLWLKBPMSA-N 1 0 197.194 0.370 10 5 ACBERO C[C@]([NH3+])(CO)c1ccc([N+](=O)[O-])cn1 104499662 574016639 /nfs/dbraw/zinc/01/66/39/574016639.db2.gz AAUZZEXXQBPGKT-QMMMGPOBSA-N 1 0 197.194 0.156 10 5 ACBERO C[C@@H](O)[C@H]([NH3+])c1ccc([N+](=O)[O-])nc1 104499665 574016838 /nfs/dbraw/zinc/01/68/38/574016838.db2.gz WPTYYGUXWDLTJG-XRGYYRRGSA-N 1 0 197.194 0.370 10 5 ACBERO C[C@@]([NH3+])(CO)c1ccc([N+](=O)[O-])cn1 104499657 574017886 /nfs/dbraw/zinc/01/78/86/574017886.db2.gz AAUZZEXXQBPGKT-MRVPVSSYSA-N 1 0 197.194 0.156 10 5 ACBERO CN(C)C(=O)OCC[N+](C)(C)C 3625983 560189088 /nfs/dbraw/zinc/18/90/88/560189088.db2.gz SYTFEYDNYKQRMV-UHFFFAOYSA-N 1 0 175.252 0.391 10 5 in-vitro ACBERO C[NH2+]CCNc1ncc([N+](=O)[O-])cn1 54244727 1169095750 /nfs/dbraw/zinc/09/57/50/1169095750.db2.gz WDSWZQZQZQWKHF-UHFFFAOYSA-N 1 0 197.198 0.016 10 5 ACBERO CN(CC[NH3+])c1cc([N+](=O)[O-])ccn1 54419429 1169097624 /nfs/dbraw/zinc/09/76/24/1169097624.db2.gz WTIZQNCVVNBWCP-UHFFFAOYSA-N 1 0 196.210 0.385 10 5 ACBERO C[NH2+]CCNc1cccnc1[N+](=O)[O-] 122919330 1169164530 /nfs/dbraw/zinc/16/45/30/1169164530.db2.gz KPTCTVXGNPKVCU-UHFFFAOYSA-N 1 0 196.210 0.621 10 5 ACBERO O=[N+]([O-])c1ccc(COC2C[NH2+]C2)o1 62809874 673945567 /nfs/dbraw/zinc/94/55/67/673945567.db2.gz RPGHQPDPULJBFY-UHFFFAOYSA-N 1 0 198.178 0.676 10 5 ACBERO CC1(C)[C@@H](O)CC[N@@H+]1CC[N+](=O)[O-] 930530321 674053606 /nfs/dbraw/zinc/05/36/06/674053606.db2.gz RLTPVRWZLXNVCX-ZETCQYMHSA-N 1 0 188.227 0.108 10 5 ACBERO CC1(C)[C@H](O)CC[N@@H+]1CC[N+](=O)[O-] 930530320 674052989 /nfs/dbraw/zinc/05/29/89/674052989.db2.gz RLTPVRWZLXNVCX-SSDOTTSWSA-N 1 0 188.227 0.108 10 5 ACBERO CC(C)[C@](C)(CO)[NH2+]CC[N+](=O)[O-] 930521851 674053378 /nfs/dbraw/zinc/05/33/78/674053378.db2.gz XAHYCVWLGGRKBP-QMMMGPOBSA-N 1 0 190.243 0.260 10 5 ACBERO CC(C)[C@@](C)(CO)[NH2+]CC[N+](=O)[O-] 930521850 674053779 /nfs/dbraw/zinc/05/37/79/674053779.db2.gz XAHYCVWLGGRKBP-MRVPVSSYSA-N 1 0 190.243 0.260 10 5 ACBERO CC1(C)OCC[C@H]1[NH2+]CC[N+](=O)[O-] 930605685 674054489 /nfs/dbraw/zinc/05/44/89/674054489.db2.gz IIMBJXVAVWFCOJ-SSDOTTSWSA-N 1 0 188.227 0.420 10 5 ACBERO CS[C@@H]1CC[N@H+](CC[N+](=O)[O-])C1 930609225 674054754 /nfs/dbraw/zinc/05/47/54/674054754.db2.gz DEVWMYYDQLDSJM-SSDOTTSWSA-N 1 0 190.268 0.700 10 5 ACBERO CC1(C)OCC[C@@H]1[NH2+]CC[N+](=O)[O-] 930605687 674054889 /nfs/dbraw/zinc/05/48/89/674054889.db2.gz IIMBJXVAVWFCOJ-ZETCQYMHSA-N 1 0 188.227 0.420 10 5 ACBERO CS[C@H]1CC[N@H+](CC[N+](=O)[O-])C1 930609226 674054904 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170.172 0.311 10 5 ACBERO Cc1cc([N+](=O)[O-])nn1C/C=C\C[NH3+] 308462528 573909679 /nfs/dbraw/zinc/90/96/79/573909679.db2.gz STTDXRLICOSVKM-IHWYPQMZSA-N 1 0 196.210 0.615 10 5 ACBERO C[C@H]([C@@H]1CCC[NH2+]1)[N+](=O)[O-] 258454955 573911810 /nfs/dbraw/zinc/91/18/10/573911810.db2.gz GKWLKTMSEJVVHV-RITPCOANSA-N 1 0 144.174 0.404 10 5 ACBERO C[C@@H](C1CC[NH2+]CC1)[N+](=O)[O-] 258520906 573926088 /nfs/dbraw/zinc/92/60/88/573926088.db2.gz MECCSOKCSMTJHL-LURJTMIESA-N 1 0 158.201 0.651 10 5 ACBERO [NH3+]CCNc1cncc([N+](=O)[O-])c1 220537858 573929073 /nfs/dbraw/zinc/92/90/73/573929073.db2.gz FMXHQYTZTMGBKI-UHFFFAOYSA-N 1 0 182.183 0.360 10 5 ACBERO [NH3+][C@H](C[N+](=O)[O-])c1ccccc1 150278375 573929509 /nfs/dbraw/zinc/92/95/09/573929509.db2.gz JAUKIKINZPYUPY-MRVPVSSYSA-N 1 0 166.180 0.963 10 5 ACBERO [NH3+][C@@H](C[N+](=O)[O-])c1ccccc1 150278164 573931704 /nfs/dbraw/zinc/93/17/04/573931704.db2.gz JAUKIKINZPYUPY-QMMMGPOBSA-N 1 0 166.180 0.963 10 5 ACBERO CN(N)c1ccc(C[NH3+])cc1[N+](=O)[O-] 44249445 573966324 /nfs/dbraw/zinc/96/63/24/573966324.db2.gz UBXGLBFWEXVHLS-UHFFFAOYSA-N 1 0 196.210 0.363 10 5 ACBERO [NH3+]CCCn1nccc1[N+](=O)[O-] 592158761 487299657 /nfs/dbraw/zinc/29/96/57/487299657.db2.gz PIYCSAPEJDVXRT-UHFFFAOYSA-N 1 0 170.172 0.140 10 5 ACBERO CC(C)[C@H]1CC[N@@H+]1CC[N+](=O)[O-] 899881122 582564266 /nfs/dbraw/zinc/56/42/66/582564266.db2.gz FQHKNLRKHJBHTB-MRVPVSSYSA-N 1 0 172.228 0.993 10 5 ACBERO C[C@H](C[NH2+]CC[N+](=O)[O-])C1CC1 899872867 582564749 /nfs/dbraw/zinc/56/47/49/582564749.db2.gz GDSMNOQCJJEKTC-SSDOTTSWSA-N 1 0 172.228 0.899 10 5 ACBERO CC(C)C1C[NH+](CC[N+](=O)[O-])C1 899882621 582564808 /nfs/dbraw/zinc/56/48/08/582564808.db2.gz AJURMHJVQSNGJR-UHFFFAOYSA-N 1 0 172.228 0.851 10 5 ACBERO C[C@@H](C[NH2+]CC[N+](=O)[O-])C1CC1 899872868 582564820 /nfs/dbraw/zinc/56/48/20/582564820.db2.gz GDSMNOQCJJEKTC-ZETCQYMHSA-N 1 0 172.228 0.899 10 5 ACBERO CC(C)[C@@H]1CC[N@@H+]1CC[N+](=O)[O-] 899881123 582564831 /nfs/dbraw/zinc/56/48/31/582564831.db2.gz 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905227895 582645028 /nfs/dbraw/zinc/64/50/28/582645028.db2.gz DGPZPYLEXSJXJA-UHFFFAOYSA-N 1 0 158.201 0.819 10 5 ACBERO CC(C)[C@@H]1C[C@H]1[NH2+]CC[N+](=O)[O-] 905283553 582646523 /nfs/dbraw/zinc/64/65/23/582646523.db2.gz FZWUHWLPJRDSLO-JGVFFNPUSA-N 1 0 172.228 0.897 10 5 ACBERO CC/C=C/C[NH2+]CC[N+](=O)[O-] 905271437 582647205 /nfs/dbraw/zinc/64/72/05/582647205.db2.gz CNALTOMVOYPUAG-ONEGZZNKSA-N 1 0 158.201 0.819 10 5 ACBERO CC/C=C\C[NH2+]CC[N+](=O)[O-] 905271436 582647296 /nfs/dbraw/zinc/64/72/96/582647296.db2.gz CNALTOMVOYPUAG-ARJAWSKDSA-N 1 0 158.201 0.819 10 5 ACBERO O=[N+]([O-])CCN1CC[NH+](C2CC2)CC1 791051564 582911853 /nfs/dbraw/zinc/91/18/53/582911853.db2.gz FEUAOWUQINNDKA-UHFFFAOYSA-N 1 0 199.254 0.043 10 5 ACBERO O=[N+]([O-])CC[N@H+]1C[C@H]2CCC[C@H]2C1 307716541 697751469 /nfs/dbraw/zinc/75/14/69/697751469.db2.gz HWDSZBHFGWALBB-DTORHVGOSA-N 1 0 184.239 0.995 10 5 ACBERO CCOC(=O)C[C@H](O)C[N+](C)(C)C 2005278 342966245 /nfs/dbraw/zinc/96/62/45/342966245.db2.gz LIVZKOLXSFTCAZ-QMMMGPOBSA-N 1 0 190.263 0.007 10 5 ACBERO CCOC(=O)C[C@@H](O)C[N+](C)(C)C 2019135 342966899 /nfs/dbraw/zinc/96/68/99/342966899.db2.gz LIVZKOLXSFTCAZ-MRVPVSSYSA-N 1 0 190.263 0.007 10 5 ACBERO C[NH2+]CCOc1cncc([N+](=O)[O-])c1 13819658 343037798 /nfs/dbraw/zinc/03/77/98/343037798.db2.gz LYFPTUVMAREVEZ-UHFFFAOYSA-N 1 0 197.194 0.588 10 5 ACBERO C[N@@H+]1CCc2ncc([N+](=O)[O-])cc2C1 34266235 343114868 /nfs/dbraw/zinc/11/48/68/343114868.db2.gz RGFPALIXIHYKPE-UHFFFAOYSA-N 1 0 193.206 0.978 10 5 ACBERO CN1CC[N+](C)(C)CC1 39284949 343209773 /nfs/dbraw/zinc/20/97/73/343209773.db2.gz QRFWWTAZQNOWMN-UHFFFAOYSA-N 1 0 129.227 0.008 10 5 ACBERO C[NH2+]CCNc1ccc([N+](=O)[O-])cn1 54244857 343320963 /nfs/dbraw/zinc/32/09/63/343320963.db2.gz NXONIPCBEYLWBD-UHFFFAOYSA-N 1 0 196.210 0.621 10 5 ACBERO CN(CC[NH3+])c1ccccc1[N+](=O)[O-] 54419460 343323757 /nfs/dbraw/zinc/32/37/57/343323757.db2.gz CWNMTDYGOGUXCV-UHFFFAOYSA-N 1 0 195.222 0.990 10 5 ACBERO Cc1ccnc(NCC[NH3+])c1[N+](=O)[O-] 70062587 343472320 /nfs/dbraw/zinc/47/23/20/343472320.db2.gz PNRMTZGTGOPHJD-UHFFFAOYSA-N 1 0 196.210 0.669 10 5 ACBERO Cc1cc(NCC[NH3+])ncc1[N+](=O)[O-] 83823515 343624663 /nfs/dbraw/zinc/62/46/63/343624663.db2.gz UYISNYAVHZUKPF-UHFFFAOYSA-N 1 0 196.210 0.669 10 5 ACBERO Cc1cnc(NCC[NH3+])c([N+](=O)[O-])c1 85426564 343644174 /nfs/dbraw/zinc/64/41/74/343644174.db2.gz KNDJQLITWJXPSO-UHFFFAOYSA-N 1 0 196.210 0.669 10 5 ACBERO Cc1cc([N+](=O)[O-])cnc1C[NH3+] 95642107 343685463 /nfs/dbraw/zinc/68/54/63/343685463.db2.gz SDPOWLRRDYIWJI-UHFFFAOYSA-N 1 0 167.168 0.757 10 5 ACBERO CC(=O)O[C@@H]1C[N+]2(C)CCC1CC2 3171413 166291163 /nfs/dbraw/zinc/29/11/63/166291163.db2.gz OROYXWCEQBVSLR-HSOILSAZSA-N 1 0 184.259 0.788 10 5 ACBERO CC(=O)O[C@H]1C[N+]2(C)CCC1CC2 3171411 166293595 /nfs/dbraw/zinc/29/35/95/166293595.db2.gz OROYXWCEQBVSLR-YVNMAJEFSA-N 1 0 184.259 0.788 10 5 ACBERO CC(C)(C[NH3+])n1cnc([N+](=O)[O-])c1 82393401 166396662 /nfs/dbraw/zinc/39/66/62/166396662.db2.gz QXAGKEUFBDANLA-UHFFFAOYSA-N 1 0 184.199 0.485 10 5 ACBERO CCC[NH2+]CCn1cnc([N+](=O)[O-])c1 42410191 166987825 /nfs/dbraw/zinc/98/78/25/166987825.db2.gz UVJQIOFLORJWMS-UHFFFAOYSA-N 1 0 198.226 0.791 10 5 ACBERO CCC[N+](C)(C)CCO 13509339 167097039 /nfs/dbraw/zinc/09/70/39/167097039.db2.gz VFDZFKXFURHHDU-UHFFFAOYSA-N 1 0 132.227 0.465 10 5 in-vitro ACBERO CC[NH2+]CCCn1cnc([N+](=O)[O-])c1 42410198 167264713 /nfs/dbraw/zinc/26/47/13/167264713.db2.gz NUXZQFCMKVUGOQ-UHFFFAOYSA-N 1 0 198.226 0.791 10 5 ACBERO CC[NH2+]CCCn1ccc([N+](=O)[O-])n1 42410571 167265834 /nfs/dbraw/zinc/26/58/34/167265834.db2.gz YEBQZVYINQABKV-UHFFFAOYSA-N 1 0 198.226 0.791 10 5 ACBERO CC[NH2+]CCCn1cnc([N+](=O)[O-])n1 42410448 167265949 /nfs/dbraw/zinc/26/59/49/167265949.db2.gz DGPMASLJWYGFRQ-UHFFFAOYSA-N 1 0 199.214 0.186 10 5 ACBERO CC[NH2+]CCCn1cc([N+](=O)[O-])cn1 42409763 167266443 /nfs/dbraw/zinc/26/64/43/167266443.db2.gz DHODFPHOCDRWOL-UHFFFAOYSA-N 1 0 198.226 0.791 10 5 ACBERO CC[NH2+]CCn1cc([N+](=O)[O-])cn1 42409759 167268017 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C[C@@H](CO)[N+](C)(C)C 6020822 168352193 /nfs/dbraw/zinc/35/21/93/168352193.db2.gz CQAUBRYQGMZJLY-LURJTMIESA-N 1 0 118.200 0.073 10 5 ACBERO C[C@@H]([NH3+])Cn1cnc([N+](=O)[O-])c1 82401137 168367188 /nfs/dbraw/zinc/36/71/88/168367188.db2.gz AQHWLNYPMLSBGM-RXMQYKEDSA-N 1 0 170.172 0.139 10 5 ACBERO C[C@@H]([NH3+])c1c([N+](=O)[O-])cnn1C 75845329 168368323 /nfs/dbraw/zinc/36/83/23/168368323.db2.gz MNWDGOXAAPIJCD-SCSAIBSYSA-N 1 0 170.172 0.348 10 5 ACBERO C[C@@H]1OC[C@H](C[N+](C)(C)C)O1 1718557 168487865 /nfs/dbraw/zinc/48/78/65/168487865.db2.gz COSSAOQSSXDIQW-SFYZADRCSA-N 1 0 160.237 0.454 10 5 ACBERO C[C@@H]1OC[C@@H](C[N+](C)(C)C)O1 1718555 168488274 /nfs/dbraw/zinc/48/82/74/168488274.db2.gz COSSAOQSSXDIQW-HTQZYQBOSA-N 1 0 160.237 0.454 10 5 ACBERO C[C@H](O)C1CC[N+](C)(C)CC1 27640440 168574792 /nfs/dbraw/zinc/57/47/92/168574792.db2.gz RXDMSZIMYVPXKM-QMMMGPOBSA-N 1 0 158.265 0.854 10 5 ACBERO C[C@H]1OC[C@@H](C[N+](C)(C)C)O1 1718554 168673237 /nfs/dbraw/zinc/67/32/37/168673237.db2.gz 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/nfs/dbraw/zinc/78/53/45/168785345.db2.gz WPGQBTTUZIKTIO-SECBINFHSA-N 1 0 196.206 0.895 10 5 ACBERO Cc1nc([N+](=O)[O-])cn1CC[NH3+] 82401139 168952944 /nfs/dbraw/zinc/95/29/44/168952944.db2.gz HFTTYMCBQZHDCY-UHFFFAOYSA-N 1 0 170.172 0.058 10 5 ACBERO Cc1nn(CC(N)=[NH2+])c(C)c1[N+](=O)[O-] 73635916 168986525 /nfs/dbraw/zinc/98/65/25/168986525.db2.gz BTILLOCEOLFJEF-UHFFFAOYSA-N 1 0 197.198 0.344 10 5 ACBERO Cc1nn(CCC[NH3+])cc1[N+](=O)[O-] 2558401 168987897 /nfs/dbraw/zinc/98/78/97/168987897.db2.gz PEPTUFGXQWEKSS-UHFFFAOYSA-N 1 0 184.199 0.449 10 5 ACBERO [NH2+]=C(CCn1ccnc1[N+](=O)[O-])NO 90469414 169135944 /nfs/dbraw/zinc/13/59/44/169135944.db2.gz QPKXGKCFFNBTGA-UHFFFAOYSA-N 1 0 199.170 0.137 10 5 ACBERO NC(=[NH2+])CCn1cc([N+](=O)[O-])cn1 73635913 169136027 /nfs/dbraw/zinc/13/60/27/169136027.db2.gz BFLXBXJWBNRBGK-UHFFFAOYSA-N 1 0 183.171 0.117 10 5 ACBERO [NH2+]=C(CCn1cnc([N+](=O)[O-])c1)NO 36430496 169136523 /nfs/dbraw/zinc/13/65/23/169136523.db2.gz OQAZDPZPAJTCQC-UHFFFAOYSA-N 1 0 199.170 0.137 10 5 ACBERO NC(=[NH2+])COc1ccc([N+](=O)[O-])cc1 58077853 169136768 /nfs/dbraw/zinc/13/67/68/169136768.db2.gz HXWONVQHCBIKBJ-UHFFFAOYSA-N 1 0 195.178 0.910 10 5 ACBERO NC(=[NH2+])NCc1ccc([N+](=O)[O-])cc1 34139395 169137655 /nfs/dbraw/zinc/13/76/55/169137655.db2.gz KGYQNSXOATUPPK-UHFFFAOYSA-N 1 0 194.194 0.578 10 5 ACBERO NC(=[NH2+])Sc1ncc([N+](=O)[O-])cn1 255983116 169138956 /nfs/dbraw/zinc/13/89/56/169138956.db2.gz KIKUDZIIVZAPDO-UHFFFAOYSA-N 1 0 199.195 0.370 10 5 ACBERO [NH3+]C1CC(n2cnc([N+](=O)[O-])c2)C1 77011384 169172461 /nfs/dbraw/zinc/17/24/61/169172461.db2.gz RNVXOAVJOJVPQT-UHFFFAOYSA-N 1 0 182.183 0.454 10 5 ACBERO [NH3+]CCCNc1ccc([N+](=O)[O-])nc1 19868778 169183399 /nfs/dbraw/zinc/18/33/99/169183399.db2.gz PJBLTZBSBHEVSW-UHFFFAOYSA-N 1 0 196.210 0.751 10 5 ACBERO [NH3+]CCCNc1cc([N+](=O)[O-])ccn1 43567568 169183452 /nfs/dbraw/zinc/18/34/52/169183452.db2.gz ONZBQEKZAAFHCW-UHFFFAOYSA-N 1 0 196.210 0.751 10 5 ACBERO [NH3+]CCCNc1ncccc1[N+](=O)[O-] 19517856 169184166 /nfs/dbraw/zinc/18/41/66/169184166.db2.gz ZJWCXNPPVMODBP-UHFFFAOYSA-N 1 0 196.210 0.751 10 5 ACBERO [NH3+]CCCNc1ccc([N+](=O)[O-])cn1 19802351 169184184 /nfs/dbraw/zinc/18/41/84/169184184.db2.gz NRSKZCLHBVKNNN-UHFFFAOYSA-N 1 0 196.210 0.751 10 5 ACBERO [NH3+]CCCOc1ncccc1[N+](=O)[O-] 51870651 169184929 /nfs/dbraw/zinc/18/49/29/169184929.db2.gz KHDXODFEWKJOPE-UHFFFAOYSA-N 1 0 197.194 0.717 10 5 ACBERO [NH3+]CCCOc1ccncc1[N+](=O)[O-] 51870678 169184991 /nfs/dbraw/zinc/18/49/91/169184991.db2.gz MAJDHYTUDMWFPX-UHFFFAOYSA-N 1 0 197.194 0.717 10 5 ACBERO [NH3+]CCCOc1ccc([N+](=O)[O-])cn1 51870669 169185025 /nfs/dbraw/zinc/18/50/25/169185025.db2.gz ZXMRHZDZUYWWNL-UHFFFAOYSA-N 1 0 197.194 0.717 10 5 ACBERO [NH3+]CCCOc1ncc([N+](=O)[O-])cn1 51870783 169185105 /nfs/dbraw/zinc/18/51/05/169185105.db2.gz MVLCGFZUENNQHE-UHFFFAOYSA-N 1 0 198.182 0.112 10 5 ACBERO [NH3+]CCCOc1cc([N+](=O)[O-])ccn1 51870801 169185268 /nfs/dbraw/zinc/18/52/68/169185268.db2.gz KTIRSIMKTAMWOA-UHFFFAOYSA-N 1 0 197.194 0.717 10 5 ACBERO [NH3+]CCCn1cnc([N+](=O)[O-])c1 82401138 169187112 /nfs/dbraw/zinc/18/71/12/169187112.db2.gz RNRBDGBFLXCYNW-UHFFFAOYSA-N 1 0 170.172 0.140 10 5 ACBERO [NH3+]CCNc1cc([N+](=O)[O-])ccn1 43567567 169189935 /nfs/dbraw/zinc/18/99/35/169189935.db2.gz COFJIVIPGWEHPN-UHFFFAOYSA-N 1 0 182.183 0.360 10 5 ACBERO [NH3+]CCNc1ccncc1[N+](=O)[O-] 20370117 169190016 /nfs/dbraw/zinc/19/00/16/169190016.db2.gz XNRQTPLLVHXKFA-UHFFFAOYSA-N 1 0 182.183 0.360 10 5 ACBERO Nc1cc([N+](=O)[O-])ccc1NCC[NH3+] 52841560 169190106 /nfs/dbraw/zinc/19/01/06/169190106.db2.gz SUXMMRVHHGPMBT-UHFFFAOYSA-N 1 0 196.210 0.548 10 5 ACBERO [NH3+]CCNc1ccc([N+](=O)[O-])nc1 20324554 169191233 /nfs/dbraw/zinc/19/12/33/169191233.db2.gz HFIFUVWIOQLLOB-UHFFFAOYSA-N 1 0 182.183 0.360 10 5 ACBERO [NH3+]CCOCc1ccc([N+](=O)[O-])o1 51864430 169191660 /nfs/dbraw/zinc/19/16/60/169191660.db2.gz RWUWJYRSRPPGAB-UHFFFAOYSA-N 1 0 186.167 0.663 10 5 ACBERO [NH3+]CCOc1cc([N+](=O)[O-])ccn1 51870375 169192141 /nfs/dbraw/zinc/19/21/41/169192141.db2.gz LOBPNVSVMZJDLZ-UHFFFAOYSA-N 1 0 183.167 0.327 10 5 ACBERO [NH3+]CCOc1ccncc1[N+](=O)[O-] 51870258 169192201 /nfs/dbraw/zinc/19/22/01/169192201.db2.gz VEXZGLMBWLGAMT-UHFFFAOYSA-N 1 0 183.167 0.327 10 5 ACBERO Nc1cc(CC[NH3+])cc([N+](=O)[O-])c1 95764855 169196136 /nfs/dbraw/zinc/19/61/36/169196136.db2.gz WTBAXDJGSYYAGI-UHFFFAOYSA-N 1 0 181.195 0.678 10 5 ACBERO [NH3+]CCc1cc([N+](=O)[O-])cc(=O)[nH]1 95767870 169196236 /nfs/dbraw/zinc/19/62/36/169196236.db2.gz XZOOFZDQELAXAM-UHFFFAOYSA-N 1 0 183.167 0.197 10 5 ACBERO Nc1cc(CC[NH3+])nc([N+](=O)[O-])c1 95767669 169196246 /nfs/dbraw/zinc/19/62/46/169196246.db2.gz VWAHVFMCYQFLAX-UHFFFAOYSA-N 1 0 182.183 0.073 10 5 ACBERO Nc1cc(CC[NH3+])cc([N+](=O)[O-])n1 95768039 169196273 /nfs/dbraw/zinc/19/62/73/169196273.db2.gz SCCQVEYIYWSOGQ-UHFFFAOYSA-N 1 0 182.183 0.073 10 5 ACBERO [NH3+]CCc1cc([O-])c([N+](=O)[O-])cc1O 27564226 169196277 /nfs/dbraw/zinc/19/62/77/169196277.db2.gz PYVMPIIVMMPROM-UHFFFAOYSA-N 1 0 198.178 0.507 10 5 ACBERO Nc1cc([N+](=O)[O-])cc(CC[NH3+])n1 95767858 169196358 /nfs/dbraw/zinc/19/63/58/169196358.db2.gz RJIAYZFMRAXNGG-UHFFFAOYSA-N 1 0 182.183 0.073 10 5 ACBERO [NH3+]CCc1cc(F)nc([N+](=O)[O-])c1 95767921 169196654 /nfs/dbraw/zinc/19/66/54/169196654.db2.gz ZUDSQVRDVVLYAH-UHFFFAOYSA-N 1 0 185.158 0.630 10 5 ACBERO [NH3+]CCc1cc([N+](=O)[O-])cc(F)n1 95767556 169197164 /nfs/dbraw/zinc/19/71/64/169197164.db2.gz YWXHRMQYDASOEW-UHFFFAOYSA-N 1 0 185.158 0.630 10 5 ACBERO [NH3+]CCc1cc([N+](=O)[O-])[n-]c(=O)c1 95768048 169197226 /nfs/dbraw/zinc/19/72/26/169197226.db2.gz NPUHRRKOSPRCAK-UHFFFAOYSA-N 1 0 183.167 0.197 10 5 ACBERO [NH3+]CCc1cc(F)cc([N+](=O)[O-])n1 95767746 169197264 /nfs/dbraw/zinc/19/72/64/169197264.db2.gz DBULNJFAWUCKKJ-UHFFFAOYSA-N 1 0 185.158 0.630 10 5 ACBERO [NH3+]CCc1ccc([N+](=O)[O-])o1 82845015 169198280 /nfs/dbraw/zinc/19/82/80/169198280.db2.gz RLMXWDQNMLQLND-UHFFFAOYSA-N 1 0 156.141 0.689 10 5 in-vitro ACBERO N[C@H](C[NH3+])c1ccc(F)c([N+](=O)[O-])c1 72200547 169202511 /nfs/dbraw/zinc/20/25/11/169202511.db2.gz COZOTZTWMOZQGK-SSDOTTSWSA-N 1 0 199.185 0.692 10 5 ACBERO Nc1c([C@H](N)C[NH3+])cccc1[N+](=O)[O-] 72200473 169203076 /nfs/dbraw/zinc/20/30/76/169203076.db2.gz FNBSNUJLTWGNSM-ZCFIWIBFSA-N 1 0 196.210 0.136 10 5 ACBERO N[C@H](C[NH3+])c1ccc(F)cc1[N+](=O)[O-] 72200551 169203288 /nfs/dbraw/zinc/20/32/88/169203288.db2.gz SXYYQSGVQKNUIH-SSDOTTSWSA-N 1 0 199.185 0.692 10 5 ACBERO N[C@H](C[NH3+])c1cc(F)ccc1[N+](=O)[O-] 72200545 169203396 /nfs/dbraw/zinc/20/33/96/169203396.db2.gz YDGWCLPHWVTICX-SSDOTTSWSA-N 1 0 199.185 0.692 10 5 ACBERO N[C@H](C[NH3+])c1cc([N+](=O)[O-])ccc1F 72200543 169203457 /nfs/dbraw/zinc/20/34/57/169203457.db2.gz KQOAVRFZQLYSLR-MRVPVSSYSA-N 1 0 199.185 0.692 10 5 ACBERO N[C@H](C[NH3+])c1ccccc1[N+](=O)[O-] 39381745 169203512 /nfs/dbraw/zinc/20/35/12/169203512.db2.gz WXAACSNXQOIEJI-SSDOTTSWSA-N 1 0 181.195 0.553 10 5 ACBERO N[C@H](C[NH3+])c1ccc([N+](=O)[O-])cc1 39381743 169203539 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343561177 /nfs/dbraw/zinc/56/11/77/343561177.db2.gz PBEAQQWLNRNDMT-MRVPVSSYSA-N 1 0 195.222 0.862 10 5 ACBERO Cc1ccc([C@@H](N)C[NH3+])cc1[N+](=O)[O-] 72200442 343561245 /nfs/dbraw/zinc/56/12/45/343561245.db2.gz PBEAQQWLNRNDMT-QMMMGPOBSA-N 1 0 195.222 0.862 10 5 ACBERO C[C@H]([NH3+])Cn1cnc([N+](=O)[O-])c1 82401136 343601336 /nfs/dbraw/zinc/60/13/36/343601336.db2.gz AQHWLNYPMLSBGM-YFKPBYRVSA-N 1 0 170.172 0.139 10 5 ACBERO C[C@@H]([NH3+])CNc1ccc([N+](=O)[O-])nc1 82584546 343606695 /nfs/dbraw/zinc/60/66/95/343606695.db2.gz SUBAZLQLDXEAOX-ZCFIWIBFSA-N 1 0 196.210 0.749 10 5 ACBERO C[C@@H]([NH3+])CNc1ncccc1[N+](=O)[O-] 82575175 343606713 /nfs/dbraw/zinc/60/67/13/343606713.db2.gz WERHHBZROQRQJR-ZCFIWIBFSA-N 1 0 196.210 0.749 10 5 ACBERO C[C@H]([NH3+])CNc1ccc([N+](=O)[O-])cn1 82575185 343606755 /nfs/dbraw/zinc/60/67/55/343606755.db2.gz JKTCDXCPAQNZOM-LURJTMIESA-N 1 0 196.210 0.749 10 5 ACBERO C[C@H]([NH3+])CNc1ncccc1[N+](=O)[O-] 82575171 343606757 /nfs/dbraw/zinc/60/67/57/343606757.db2.gz 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O=[N+]([O-])c1ccccc1NC1C[NH2+]C1 84417574 343636609 /nfs/dbraw/zinc/63/66/09/343636609.db2.gz APTATZJURAOWEK-UHFFFAOYSA-N 1 0 193.206 0.979 10 5 ACBERO O=[N+]([O-])c1ccc(NC2C[NH2+]C2)nc1 85256594 343641882 /nfs/dbraw/zinc/64/18/82/343641882.db2.gz QJGRYBZIXHRNCC-UHFFFAOYSA-N 1 0 194.194 0.374 10 5 ACBERO O=[N+]([O-])c1ccc(NC2C[NH2+]C2)cn1 85256799 343642182 /nfs/dbraw/zinc/64/21/82/343642182.db2.gz ZYDCVHIQVLCYBN-UHFFFAOYSA-N 1 0 194.194 0.374 10 5 ACBERO O=[N+]([O-])c1cccnc1NC1C[NH2+]C1 85256691 343642238 /nfs/dbraw/zinc/64/22/38/343642238.db2.gz CBZGNBIMRMNTJF-UHFFFAOYSA-N 1 0 194.194 0.374 10 5 ACBERO Cc1c([N+](=O)[O-])ccnc1C[NH3+] 95751473 343687124 /nfs/dbraw/zinc/68/71/24/343687124.db2.gz OREDWZRGAAVVIQ-UHFFFAOYSA-N 1 0 167.168 0.757 10 5 ACBERO CC[C@H]1CC[NH2+]C[C@@H]1[N+](=O)[O-] 96032628 343693204 /nfs/dbraw/zinc/69/32/04/343693204.db2.gz QSPMBYNYHSHFSX-BQBZGAKWSA-N 1 0 158.201 0.651 10 5 ACBERO C[C@H]1CC[NH2+]C[C@@H]1[N+](=O)[O-] 96032617 343693214 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