smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1[nH][n+](O)nc2ccc([N+](=O)[O-])cc12 ZINC000002159000 363422156 /nfs/dbraw/zinc/42/21/56/363422156.db2.gz BKYFXFGONFMJNN-UHFFFAOYSA-N 1 0 208.133 -0.123 10 5 BBBERO CCn1cc([N+](=O)[O-])c(C(=O)NCC[NH3+])n1 ZINC000002537876 172199392 /nfs/dbraw/zinc/19/93/92/172199392.db2.gz RWCAJUYAJAIGAH-UHFFFAOYSA-N 1 0 227.224 -0.500 10 5 BBBERO Cc1nn(CC(=O)NCC[NH3+])cc1[N+](=O)[O-] ZINC000002537884 180384863 /nfs/dbraw/zinc/38/48/63/180384863.db2.gz DJGOGJYNLZMYPH-UHFFFAOYSA-N 1 0 227.224 -0.825 10 5 BBBERO [NH3+]CCNC(=O)Cn1cc(Cl)c([N+](=O)[O-])n1 ZINC000002537890 181394639 /nfs/dbraw/zinc/39/46/39/181394639.db2.gz LTFHLWWTOSIJEK-UHFFFAOYSA-N 1 0 247.642 -0.480 10 5 BBBERO Cc1cc([N+](=O)[O-])nn1CC(=O)NCC[NH3+] ZINC000002537892 178275248 /nfs/dbraw/zinc/27/52/48/178275248.db2.gz YLVVRGSQOGUSAZ-UHFFFAOYSA-N 1 0 227.224 -0.825 10 5 BBBERO [NH3+]CCNC(=O)CCn1ccc([N+](=O)[O-])n1 ZINC000002538253 181393469 /nfs/dbraw/zinc/39/34/69/181393469.db2.gz UNRCNCWNDMUXGT-UHFFFAOYSA-N 1 0 227.224 -0.744 10 5 BBBERO Cn1ncc([N+](=O)[O-])c1C(=O)NCC[NH3+] ZINC000002565562 180819533 /nfs/dbraw/zinc/81/95/33/180819533.db2.gz PKEBKWNXYFQYKT-UHFFFAOYSA-N 1 0 213.197 -0.983 10 5 BBBERO C[n+]1ccn(-c2ccc([N+](=O)[O-])c[n+]2[O-])c1 ZINC000005378027 187247900 /nfs/dbraw/zinc/24/79/00/187247900.db2.gz FMFUZGPOHRTKHS-UHFFFAOYSA-N 1 0 221.196 -0.157 10 5 BBBERO C[N+](C)(C)CCOC(=O)c1cc(=O)[nH]c(=O)[nH]1 ZINC000005764632 717101946 /nfs/dbraw/zinc/10/19/46/717101946.db2.gz WVKGFOLHMRECQI-UHFFFAOYSA-O 1 0 242.255 -0.662 10 5 BBBERO CC[NH2+]C[C@@H](O)Cn1ccnc1[N+](=O)[O-] ZINC000005883915 170118750 /nfs/dbraw/zinc/11/87/50/170118750.db2.gz MXPLMUOITNKUHU-SSDOTTSWSA-N 1 0 214.225 -0.238 10 5 BBBERO OCC[N+](CCO)(CCO)Cc1ccccc1 ZINC000005933681 183100368 /nfs/dbraw/zinc/10/03/68/183100368.db2.gz ICKBRCHQAVDCOR-UHFFFAOYSA-N 1 0 240.323 -0.020 10 5 BBBERO C[N+](C)(C)CCOC(=O)CN1CCCC1=O ZINC000006920610 177486657 /nfs/dbraw/zinc/48/66/57/177486657.db2.gz GWGADDCQTNWTIL-UHFFFAOYSA-N 1 0 229.300 -0.142 10 5 BBBERO CC[NH2+]C[C@H](O)Cn1ccnc1[N+](=O)[O-] ZINC000017110042 170122512 /nfs/dbraw/zinc/12/25/12/170122512.db2.gz MXPLMUOITNKUHU-ZETCQYMHSA-N 1 0 214.225 -0.238 10 5 BBBERO C[NH2+]C[C@@H](O)Cn1cc([N+](=O)[O-])ccc1=O ZINC000019864411 173365511 /nfs/dbraw/zinc/36/55/11/173365511.db2.gz HOVFIMQFOJXUEQ-MRVPVSSYSA-N 1 0 227.220 -0.663 10 5 BBBERO C[NH2+]C[C@H](O)Cn1cc([N+](=O)[O-])ccc1=O ZINC000019864414 173376526 /nfs/dbraw/zinc/37/65/26/173376526.db2.gz HOVFIMQFOJXUEQ-QMMMGPOBSA-N 1 0 227.220 -0.663 10 5 BBBERO C[NH2+]C[C@@H](O)Cn1cnc([N+](=O)[O-])c1 ZINC000019864464 173365743 /nfs/dbraw/zinc/36/57/43/173365743.db2.gz RIHJNUVDZBOMIU-ZCFIWIBFSA-N 1 0 200.198 -0.628 10 5 BBBERO C[NH2+]C[C@H](O)Cn1cnc([N+](=O)[O-])c1 ZINC000019864467 173376793 /nfs/dbraw/zinc/37/67/93/173376793.db2.gz RIHJNUVDZBOMIU-LURJTMIESA-N 1 0 200.198 -0.628 10 5 BBBERO C[NH2+]C[C@@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000019864488 173365500 /nfs/dbraw/zinc/36/55/00/173365500.db2.gz OQEPNCJXXQOALJ-SSDOTTSWSA-N 1 0 200.198 -0.628 10 5 BBBERO C[NH2+]C[C@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000019864491 173376638 /nfs/dbraw/zinc/37/66/38/173376638.db2.gz OQEPNCJXXQOALJ-ZETCQYMHSA-N 1 0 200.198 -0.628 10 5 BBBERO Cc1nn(C[C@@H](O)C[NH3+])c(C)c1[N+](=O)[O-] ZINC000019869507 180390815 /nfs/dbraw/zinc/39/08/15/180390815.db2.gz BKZMRJBAHNYCJN-ZETCQYMHSA-N 1 0 214.225 -0.272 10 5 BBBERO Cc1nn(C[C@H](O)C[NH3+])c(C)c1[N+](=O)[O-] ZINC000019869508 180390878 /nfs/dbraw/zinc/39/08/78/180390878.db2.gz BKZMRJBAHNYCJN-SSDOTTSWSA-N 1 0 214.225 -0.272 10 5 BBBERO C[NH2+]C[C@@H](O)Cn1nc(C)c([N+](=O)[O-])c1C ZINC000019869509 173365442 /nfs/dbraw/zinc/36/54/42/173365442.db2.gz KMJXMYQJXKVJLC-MRVPVSSYSA-N 1 0 228.252 -0.012 10 5 BBBERO C[NH2+]C[C@H](O)Cn1nc(C)c([N+](=O)[O-])c1C ZINC000019869510 173376748 /nfs/dbraw/zinc/37/67/48/173376748.db2.gz KMJXMYQJXKVJLC-QMMMGPOBSA-N 1 0 228.252 -0.012 10 5 BBBERO C[N+](C)(C)CCC[C@@H](O)[C@@H]([NH3+])C(=O)[O-] ZINC000032303981 717120429 /nfs/dbraw/zinc/12/04/29/717120429.db2.gz ZRJHLGYVUCPZNH-HTQZYQBOSA-O 1 0 205.278 -0.754 10 5 BBBERO C[N+](C)(C)CCC[C@H](O)[C@@H]([NH3+])C(=O)[O-] ZINC000032303982 717120264 /nfs/dbraw/zinc/12/02/64/717120264.db2.gz ZRJHLGYVUCPZNH-JGVFFNPUSA-O 1 0 205.278 -0.754 10 5 BBBERO CCCC[N+](CCO)(CCO)CCO ZINC000033605935 717121068 /nfs/dbraw/zinc/12/10/68/717121068.db2.gz PYBMKRAZAPWXOQ-UHFFFAOYSA-N 1 0 206.306 -0.420 10 5 BBBERO CC[N+](C[C@@H](C)O)(C[C@@H](C)O)C[C@@H](C)O ZINC000033609433 717121619 /nfs/dbraw/zinc/12/16/19/717121619.db2.gz OOZGAXXTECLSKY-GMTAPVOTSA-N 1 0 220.333 -0.035 10 5 BBBERO CC[N+](C[C@@H](C)O)(C[C@@H](C)O)C[C@H](C)O ZINC000033609435 717121436 /nfs/dbraw/zinc/12/14/36/717121436.db2.gz OOZGAXXTECLSKY-MXWKQRLJSA-N 1 0 220.333 -0.035 10 5 BBBERO CC[N+](C[C@@H](C)O)(C[C@H](C)O)C[C@H](C)O ZINC000033609437 717121561 /nfs/dbraw/zinc/12/15/61/717121561.db2.gz OOZGAXXTECLSKY-GARJFASQSA-N 1 0 220.333 -0.035 10 5 BBBERO C=CC(=O)NCOC[C@@H](O)C[N+](C)(C)C ZINC000033637036 717121543 /nfs/dbraw/zinc/12/15/43/717121543.db2.gz GNCCNIQTPKRLPJ-VIFPVBQESA-O 1 0 217.289 -0.670 10 5 BBBERO C=CC(=O)NCOC[C@H](O)C[N+](C)(C)C ZINC000033637038 717121647 /nfs/dbraw/zinc/12/16/47/717121647.db2.gz GNCCNIQTPKRLPJ-SECBINFHSA-O 1 0 217.289 -0.670 10 5 BBBERO CN1C=C(C[C@H]([NH3+])C(=O)[O-])[N+](C)(C)C1 ZINC000033986206 717123902 /nfs/dbraw/zinc/12/39/02/717123902.db2.gz MJRIVZAHTNHASZ-QMMMGPOBSA-O 1 0 200.262 -0.391 10 5 BBBERO CN1C=C(C[C@@H]([NH3+])C(=O)[O-])[N+](C)(C)C1 ZINC000033986207 717124123 /nfs/dbraw/zinc/12/41/23/717124123.db2.gz MJRIVZAHTNHASZ-MRVPVSSYSA-O 1 0 200.262 -0.391 10 5 BBBERO NC(=O)[C@@H]([NH3+])Cc1ccc([N+](=O)[O-])cc1 ZINC000034154334 181264869 /nfs/dbraw/zinc/26/48/69/181264869.db2.gz GZVVTACFGLQAFF-QMMMGPOBSA-N 1 0 209.205 -0.050 10 5 in-vitro BBBERO NC(=O)[C@H]([NH3+])Cc1ccc([N+](=O)[O-])cc1 ZINC000034154336 181277384 /nfs/dbraw/zinc/27/73/84/181277384.db2.gz GZVVTACFGLQAFF-MRVPVSSYSA-N 1 0 209.205 -0.050 10 5 in-vitro BBBERO Nc1nc(N2CC[NH2+]CC2)ccc1[N+](=O)[O-] ZINC000035067445 132312417 /nfs/dbraw/zinc/31/24/17/132312417.db2.gz KJKANSYFBQGJMK-UHFFFAOYSA-N 1 0 223.236 -0.018 10 5 BBBERO CC[NH2+]C[C@H](O)Cn1cc([N+](=O)[O-])ccc1=O ZINC000036950824 170123042 /nfs/dbraw/zinc/12/30/42/170123042.db2.gz FXOXYJNGTLERPE-VIFPVBQESA-N 1 0 241.247 -0.273 10 5 BBBERO CC[NH2+]C[C@@H](O)Cn1cc([N+](=O)[O-])ccc1=O ZINC000036950825 170119347 /nfs/dbraw/zinc/11/93/47/170119347.db2.gz FXOXYJNGTLERPE-SECBINFHSA-N 1 0 241.247 -0.273 10 5 BBBERO NC(=O)c1cc([N+](=O)[O-])cnc1N[C@@H]1C[C@@H]1[NH3+] ZINC000050442561 181292211 /nfs/dbraw/zinc/29/22/11/181292211.db2.gz XESKHHXKKKEKIE-NKWVEPMBSA-N 1 0 237.219 -0.400 10 5 BBBERO NC(=O)c1cc([N+](=O)[O-])cnc1N[C@H]1C[C@@H]1[NH3+] ZINC000050442562 181292416 /nfs/dbraw/zinc/29/24/16/181292416.db2.gz XESKHHXKKKEKIE-BQBZGAKWSA-N 1 0 237.219 -0.400 10 5 BBBERO NC(=O)c1cc([N+](=O)[O-])cnc1N[C@@H]1C[C@H]1[NH3+] ZINC000050442563 181292600 /nfs/dbraw/zinc/29/26/00/181292600.db2.gz XESKHHXKKKEKIE-RNFRBKRXSA-N 1 0 237.219 -0.400 10 5 BBBERO NC(=O)c1cc([N+](=O)[O-])cnc1N[C@H]1C[C@H]1[NH3+] ZINC000050442564 181292062 /nfs/dbraw/zinc/29/20/62/181292062.db2.gz XESKHHXKKKEKIE-RQJHMYQMSA-N 1 0 237.219 -0.400 10 5 BBBERO Cc1nn(C)c(OCC[NH3+])c1[N+](=O)[O-] ZINC000051870221 180359909 /nfs/dbraw/zinc/35/99/09/180359909.db2.gz JOSBWBGPGNCPKA-UHFFFAOYSA-N 1 0 200.198 -0.026 10 5 BBBERO CN(CC[NH3+])C(=O)c1ccc([N+](=O)[O-])[nH]1 ZINC000054417420 172731777 /nfs/dbraw/zinc/73/17/77/172731777.db2.gz KUPFZJNFXINMMB-UHFFFAOYSA-N 1 0 212.209 -0.046 10 5 BBBERO C[N+](C)(C)CCSC[C@H]([NH3+])C(=O)[O-] ZINC000058650809 717131061 /nfs/dbraw/zinc/13/10/61/717131061.db2.gz DOTVFUARKFIRGC-ZETCQYMHSA-O 1 0 207.319 -0.162 10 5 in-vitro BBBERO C[N+](CCCO)(CCCO)CCCO ZINC000059197125 717131435 /nfs/dbraw/zinc/13/14/35/717131435.db2.gz DOVCGENBKAMTSW-UHFFFAOYSA-N 1 0 206.306 -0.420 10 5 BBBERO NC(=[NH2+])NCCNc1ccc([N+](=O)[O-])c(N)n1 ZINC000065734265 181189457 /nfs/dbraw/zinc/18/94/57/181189457.db2.gz WQGLETFLDJPSOT-UHFFFAOYSA-N 1 0 239.239 -0.533 10 5 in-vitro BBBERO C[C@@H](C[NH3+])NC(=O)c1cc([N+](=O)[O-])c[nH]1 ZINC000082576748 135439135 /nfs/dbraw/zinc/43/91/35/135439135.db2.gz UDVBIVWPPKKZLK-YFKPBYRVSA-N 1 0 212.209 0.000 10 5 BBBERO CN(C(=O)c1cc([N+](=O)[O-])c[nH]1)C1C[NH2+]C1 ZINC000085257640 134269180 /nfs/dbraw/zinc/26/91/80/134269180.db2.gz CZHJECZXVONXHO-UHFFFAOYSA-N 1 0 224.220 -0.033 10 5 BBBERO CN(C(=O)c1ccc([N+](=O)[O-])[nH]1)C1C[NH2+]C1 ZINC000085257708 134269688 /nfs/dbraw/zinc/26/96/88/134269688.db2.gz IXOLZNJFAWIUFY-UHFFFAOYSA-N 1 0 224.220 -0.033 10 5 BBBERO CN(C(=O)c1ccc([N+](=O)[O-])n1C)C1C[NH2+]C1 ZINC000090289675 172340735 /nfs/dbraw/zinc/34/07/35/172340735.db2.gz XWHCZJALUYHCLZ-UHFFFAOYSA-N 1 0 238.247 -0.023 10 5 BBBERO Cn1ncc([N+](=O)[O-])c1N1CC[C@H]([NH3+])C1 ZINC000091691077 644637147 /nfs/dbraw/zinc/63/71/47/644637147.db2.gz KCCLNDHOQCSRQT-LURJTMIESA-N 1 0 211.225 -0.134 10 5 BBBERO Cn1ncc([N+](=O)[O-])c1N1CC[C@@H]([NH3+])C1 ZINC000091691086 180819972 /nfs/dbraw/zinc/81/99/72/180819972.db2.gz KCCLNDHOQCSRQT-ZCFIWIBFSA-N 1 0 211.225 -0.134 10 5 BBBERO CC[NH2+]CCn1c(=O)c([N+](=O)[O-])cn(C)c1=O ZINC000104291686 170118286 /nfs/dbraw/zinc/11/82/86/170118286.db2.gz FYFVQDGSOJMMBV-UHFFFAOYSA-N 1 0 242.235 -0.935 10 5 BBBERO CCn1cc([N+](=O)[O-])c(=O)n(CC[NH2+]C)c1=O ZINC000104291692 172198850 /nfs/dbraw/zinc/19/88/50/172198850.db2.gz DXKDZOLLQBDKAI-UHFFFAOYSA-N 1 0 242.235 -0.843 10 5 BBBERO C[NH+](C)C[C@@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000114360193 370554885 /nfs/dbraw/zinc/55/48/85/370554885.db2.gz HDNHWXCPHBGUKT-MRVPVSSYSA-N 1 0 214.225 -0.286 10 5 BBBERO C[NH+](C)C[C@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000114360196 370554753 /nfs/dbraw/zinc/55/47/53/370554753.db2.gz HDNHWXCPHBGUKT-QMMMGPOBSA-N 1 0 214.225 -0.286 10 5 BBBERO COCCOCC[N+]12CCN(CC1)CC2 ZINC000126310473 717151016 /nfs/dbraw/zinc/15/10/16/717151016.db2.gz XYMABHQQGOAZJI-UHFFFAOYSA-N 1 0 215.317 -0.205 10 5 BBBERO C[N+](C)(C)CCO[P@@](=O)([O-])OCC[NH3+] ZINC000144173636 717153192 /nfs/dbraw/zinc/15/31/92/717153192.db2.gz KNYSCAJZCVEZAB-UHFFFAOYSA-O 1 0 227.221 -0.215 10 5 BBBERO C[N+](C)(CC[NH3+])CCCS(=O)(=O)[O-] ZINC000148528121 717153644 /nfs/dbraw/zinc/15/36/44/717153644.db2.gz BTOABBIPPTYPKG-UHFFFAOYSA-O 1 0 211.307 -0.701 10 5 BBBERO CC(=O)OC[C@H](O)C[N+]1(C)CCOCC1 ZINC000207580624 717160829 /nfs/dbraw/zinc/16/08/29/717160829.db2.gz CJGOZBDJXLEPFE-SNVBAGLBSA-N 1 0 218.273 -0.613 10 5 BBBERO CC(=O)OC[C@@H](O)C[N+]1(C)CCOCC1 ZINC000207580669 717160832 /nfs/dbraw/zinc/16/08/32/717160832.db2.gz CJGOZBDJXLEPFE-JTQLQIEISA-N 1 0 218.273 -0.613 10 5 BBBERO COCC[NH2+]CCNc1c([N+](=O)[O-])ncn1C ZINC000215512141 388840927 /nfs/dbraw/zinc/84/09/27/388840927.db2.gz IFJQRURCIPGHAZ-UHFFFAOYSA-N 1 0 243.267 -0.024 10 5 BBBERO C[N+](C)(CCC[NH3+])CCCS(=O)(=O)[O-] ZINC000218248779 363130227 /nfs/dbraw/zinc/13/02/27/363130227.db2.gz FQFHRPVFWBRXFI-UHFFFAOYSA-O 1 0 225.334 -0.311 10 5 BBBERO Cn1cnc([N+](=O)[O-])c1NC[C@@H]1COCC[NH2+]1 ZINC000236090149 346191036 /nfs/dbraw/zinc/19/10/36/346191036.db2.gz SXERIPMMKZWTGT-SSDOTTSWSA-N 1 0 241.251 -0.271 10 5 BBBERO Cn1cnc([N+](=O)[O-])c1NC[C@H]1COCC[NH2+]1 ZINC000236090306 346190916 /nfs/dbraw/zinc/19/09/16/346190916.db2.gz SXERIPMMKZWTGT-ZETCQYMHSA-N 1 0 241.251 -0.271 10 5 BBBERO C[NH2+][C@H](C)CNC(=O)c1[nH]nc(C)c1[N+](=O)[O-] ZINC000261778157 536402328 /nfs/dbraw/zinc/40/23/28/536402328.db2.gz PVOQJKFNIZLBMB-RXMQYKEDSA-N 1 0 241.251 -0.036 10 5 BBBERO C[NH2+][C@@H](C)CNC(=O)c1[nH]nc(C)c1[N+](=O)[O-] ZINC000261778158 135251522 /nfs/dbraw/zinc/25/15/22/135251522.db2.gz PVOQJKFNIZLBMB-YFKPBYRVSA-N 1 0 241.251 -0.036 10 5 BBBERO C[C@@H]([NH3+])CC(=O)NCCn1cc([N+](=O)[O-])cn1 ZINC000261900082 135261124 /nfs/dbraw/zinc/26/11/24/135261124.db2.gz YUQFNLWBRHQVML-SSDOTTSWSA-N 1 0 241.251 -0.355 10 5 BBBERO C[C@H]([NH3+])CC(=O)NCCn1cc([N+](=O)[O-])cn1 ZINC000261900083 135260643 /nfs/dbraw/zinc/26/06/43/135260643.db2.gz YUQFNLWBRHQVML-ZETCQYMHSA-N 1 0 241.251 -0.355 10 5 BBBERO O=C(NCCn1cc([N+](=O)[O-])cn1)C1C[NH2+]C1 ZINC000263281738 135344175 /nfs/dbraw/zinc/34/41/75/135344175.db2.gz JTRJGERCDALBGF-UHFFFAOYSA-N 1 0 239.235 -0.873 10 5 BBBERO O=[N+]([O-])c1cccnc1NC[C@H]1C[NH2+]C[C@@H]1O ZINC000420259143 192189882 /nfs/dbraw/zinc/18/98/82/192189882.db2.gz YKXJHGOBMPHFLX-APPZFPTMSA-N 1 0 238.247 -0.018 10 5 BBBERO O=[N+]([O-])c1cccnc1NC[C@@H]1C[NH2+]C[C@@H]1O ZINC000420259146 192190563 /nfs/dbraw/zinc/19/05/63/192190563.db2.gz YKXJHGOBMPHFLX-CBAPKCEASA-N 1 0 238.247 -0.018 10 5 BBBERO O=[N+]([O-])c1cccnc1NC[C@@H]1C[NH2+]C[C@H]1O ZINC000420259148 192190201 /nfs/dbraw/zinc/19/02/01/192190201.db2.gz YKXJHGOBMPHFLX-IONNQARKSA-N 1 0 238.247 -0.018 10 5 BBBERO O=[N+]([O-])c1cccnc1NC[C@H]1C[NH2+]C[C@H]1O ZINC000420259150 192190553 /nfs/dbraw/zinc/19/05/53/192190553.db2.gz YKXJHGOBMPHFLX-VXNVDRBHSA-N 1 0 238.247 -0.018 10 5 BBBERO COCOC(=O)C[C@@H](O)C[N+](C)(C)C ZINC000504124722 226339079 /nfs/dbraw/zinc/33/90/79/226339079.db2.gz WSWXUPDSTDJIIU-MRVPVSSYSA-N 1 0 206.262 -0.409 10 5 BBBERO C[N+]1([O-])CCN(C2CC[NH2+]CC2)CC1 ZINC000575349209 386717454 /nfs/dbraw/zinc/71/74/54/386717454.db2.gz LDNIEDFLHPSAEM-UHFFFAOYSA-N 1 0 200.306 -0.110 10 5 BBBERO C[N+]1([O-])CC[N+]([O-])(C2CC[NH2+]CC2)CC1 ZINC000575349212 388454314 /nfs/dbraw/zinc/45/43/14/388454314.db2.gz VDIYLMAAEXWIKD-UHFFFAOYSA-N 1 0 217.313 -0.206 10 5 BBBERO CC[N+](C[C@H](C)O)(C[C@H](C)O)C[C@H](C)O ZINC000585668870 717185010 /nfs/dbraw/zinc/18/50/10/717185010.db2.gz OOZGAXXTECLSKY-DCAQKATOSA-N 1 0 220.333 -0.035 10 5 BBBERO C[NH2+]CCOCCNc1c([N+](=O)[O-])ncn1C ZINC000600951446 371714497 /nfs/dbraw/zinc/71/44/97/371714497.db2.gz ITFINQITWCHESO-UHFFFAOYSA-N 1 0 243.267 -0.024 10 5 BBBERO CN(CCOCC[NH3+])c1c([N+](=O)[O-])ncn1C ZINC000600956134 371714745 /nfs/dbraw/zinc/71/47/45/371714745.db2.gz OEBTUISUCAKOEZ-UHFFFAOYSA-N 1 0 243.267 -0.260 10 5 BBBERO