smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NNc1ccc(N(CCO)CCO)n[nH+]1 ZINC000000001866 342669468 /nfs/dbraw/zinc/66/94/68/342669468.db2.gz POFDNYKJHWKGDU-UHFFFAOYSA-N 1 0 213.241 -1.447 40 0 in-man BAABRO Cc1cn([C@@H]2C[C@@H]([NH3+])[C@H](CO)O2)c(=O)[nH]c1=O ZINC000000402630 534502092 /nfs/dbraw/zinc/50/20/92/534502092.db2.gz ADVCGXWUUOVPPB-CSMHCCOUSA-N 1 0 241.247 -1.548 40 0 world BAABRO OCC[N@@H+]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1CO ZINC000000897171 349838115 /nfs/dbraw/zinc/83/81/15/349838115.db2.gz IBAQFPQHRJAVAV-YWIQKCBGSA-N 1 0 207.226 -3.262 40 0 BAABRO Cn1c(=O)cc(N2CC[NH+](C)CC2)[nH]c1=O ZINC000001497589 343769725 /nfs/dbraw/zinc/76/97/25/343769725.db2.gz LAFWJKOCXGHWLJ-UHFFFAOYSA-N 1 0 224.264 -1.175 40 0 BAABRO NC(=O)CNC(=O)[C@H]1CCCN1C(=O)C[NH3+] ZINC000001549582 487634810 /nfs/dbraw/zinc/63/48/10/487634810.db2.gz JWWLMJFURJYNEX-ZCFIWIBFSA-N 1 0 228.252 -2.462 40 0 BAABRO [NH3+]CCCC[C@@H]([NH3+])C(=O)NCC(=O)[O-] ZINC000001569726 181378615 /nfs/dbraw/zinc/37/86/15/181378615.db2.gz HGNRJCINZYHNOU-ZCFIWIBFSA-N 1 0 203.242 -1.357 40 0 endogenous,in-man BAABRO NC(=[NH2+])NCCC[C@H](NC(=O)C[NH3+])C(=O)[O-] ZINC000001576211 181188881 /nfs/dbraw/zinc/18/88/81/181188881.db2.gz JLXVRFDTDUGQEE-YFKPBYRVSA-N 1 0 231.256 -2.222 40 0 endogenous,in-man BAABRO NNc1ccc(-n2ncc(C(N)=O)c2N)n[nH+]1 ZINC000001580560 342704026 /nfs/dbraw/zinc/70/40/26/342704026.db2.gz KZUYOYNZAPIJHA-UHFFFAOYSA-N 1 0 234.223 -1.371 40 0 BAABRO Cn1c2[nH]c(C[NH3+])nc2c(=O)n(C)c1=O ZINC000001596849 363321014 /nfs/dbraw/zinc/32/10/14/363321014.db2.gz XMLYQLPLUFLBEC-UHFFFAOYSA-N 1 0 209.209 -1.581 40 0 BAABRO C[C@H]([NH3+])C(=O)NCCNC(=O)[C@H](C)[NH3+] ZINC000001616444 346459825 /nfs/dbraw/zinc/45/98/25/346459825.db2.gz QBXMDFSILOGUPI-WDSKDSINSA-N 1 0 202.258 -2.087 40 0 BAABRO O=c1[nH]cc(C[NH+](CCO)CCO)c(=O)[nH]1 ZINC000001682039 342708724 /nfs/dbraw/zinc/70/87/24/342708724.db2.gz RYXYCGUBRDLBCL-UHFFFAOYSA-N 1 0 229.236 -2.150 40 0 BAABRO Nc1nc(N(CCO)CCO)nc(N)[nH+]1 ZINC000001688107 346464435 /nfs/dbraw/zinc/46/44/35/346464435.db2.gz HBZYZTJALUPAGJ-UHFFFAOYSA-N 1 0 214.229 -2.173 40 0 BAABRO NC(=O)c1ccc[n+](Cc2c[nH]c(=O)[nH]c2=O)c1 ZINC000001692430 181302215 /nfs/dbraw/zinc/30/22/15/181302215.db2.gz WZVIQXNMLUICLC-UHFFFAOYSA-O 1 0 247.234 -1.502 40 0 BAABRO Nc1ccn([C@@H]2C[C@@H]([NH3+])[C@H](CO)O2)c(=O)n1 ZINC000002004224 358148618 /nfs/dbraw/zinc/14/86/18/358148618.db2.gz LDQAHTVPOZCQNH-CHKWXVPMSA-N 1 0 226.236 -1.567 40 0 BAABRO Cc1cn(CC(=O)NCC[NH3+])c(=O)[nH]c1=O ZINC000002491959 363206250 /nfs/dbraw/zinc/20/62/50/363206250.db2.gz GFMJDGLQSBJIPW-UHFFFAOYSA-N 1 0 226.236 -2.080 40 0 BAABRO NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NCC(=O)[O-] ZINC000002545093 181189780 /nfs/dbraw/zinc/18/97/80/181189780.db2.gz XUUXCWCKKCZEAW-YFKPBYRVSA-N 1 0 231.256 -2.222 40 0 endogenous,in-man BAABRO COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)[NH3+] ZINC000002560360 342724317 /nfs/dbraw/zinc/72/43/17/342724317.db2.gz KNBQDLQVANYHFJ-ACZMJKKPSA-N 1 0 245.279 -1.484 40 0 BAABRO C[C@@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-] ZINC000002560956 487756474 /nfs/dbraw/zinc/75/64/74/487756474.db2.gz WVRUNFYJIHNFKD-RITPCOANSA-N 1 0 245.283 -1.834 40 0 endogenous,in-vitro BAABRO [NH3+]CCCC[C@H]([NH3+])C(=O)NCC(=O)[O-] ZINC000002579078 181378880 /nfs/dbraw/zinc/37/88/80/181378880.db2.gz HGNRJCINZYHNOU-LURJTMIESA-N 1 0 203.242 -1.357 40 0 endogenous,in-man BAABRO C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000002579085 342725588 /nfs/dbraw/zinc/72/55/88/342725588.db2.gz SITWEMZOJNKJCH-WDSKDSINSA-N 1 0 245.283 -1.834 40 0 endogenous,in-man BAABRO OCC[N@@H+]1C[C@@H](O)[C@H](O)[C@H](O)[C@@H]1CO ZINC000003831132 183077159 /nfs/dbraw/zinc/07/71/59/183077159.db2.gz IBAQFPQHRJAVAV-OSMVPFSASA-N 1 0 207.226 -3.262 40 0 BAABRO OCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO ZINC000003831133 183076930 /nfs/dbraw/zinc/07/69/30/183076930.db2.gz IBAQFPQHRJAVAV-RULNZFCNSA-N 1 0 207.226 -3.262 40 0 in-vitro BAABRO OCC[N@@H+]1C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1CO ZINC000003831134 183076210 /nfs/dbraw/zinc/07/62/10/183076210.db2.gz IBAQFPQHRJAVAV-LXGUWJNJSA-N 1 0 207.226 -3.262 40 0 in-man BAABRO OCC[N@@H+]1C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO ZINC000004165550 183076751 /nfs/dbraw/zinc/07/67/51/183076751.db2.gz IBAQFPQHRJAVAV-FKSUSPILSA-N 1 0 207.226 -3.262 40 0 in-man BAABRO C[C@H](NC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-] ZINC000004533994 574412331 /nfs/dbraw/zinc/41/23/31/574412331.db2.gz WVRUNFYJIHNFKD-NTSWFWBYSA-N 1 0 245.283 -1.834 40 0 endogenous,in-man BAABRO C[C@@H](NC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-] ZINC000004533995 574412342 /nfs/dbraw/zinc/41/23/42/574412342.db2.gz WVRUNFYJIHNFKD-PHDIDXHHSA-N 1 0 245.283 -1.834 40 0 endogenous,in-man BAABRO C[NH+](C)C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO ZINC000004566611 346603905 /nfs/dbraw/zinc/60/39/05/346603905.db2.gz CUGDYSSBTWBKII-OOJXKGFFSA-N 1 0 209.242 -3.016 40 0 BAABRO C[NH+](C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000004566612 360473441 /nfs/dbraw/zinc/47/34/41/360473441.db2.gz CUGDYSSBTWBKII-LXGUWJNJSA-N 1 0 209.242 -3.016 40 0 BAABRO C[NH+](C)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000004566613 346603902 /nfs/dbraw/zinc/60/39/02/346603902.db2.gz CUGDYSSBTWBKII-WCTZXXKLSA-N 1 0 209.242 -3.016 40 0 BAABRO C[C@@H](NC(=O)CNC(=O)C[NH3+])C(N)=O ZINC000004760502 385001656 /nfs/dbraw/zinc/00/16/56/385001656.db2.gz GQJZMLRJKRLGLM-SCSAIBSYSA-N 1 0 202.214 -2.949 40 0 BAABRO CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@@H](CO)C(N)=O ZINC000004764175 346607536 /nfs/dbraw/zinc/60/75/36/346607536.db2.gz FOOUZXADKLFCKC-VQVTYTSYSA-N 1 0 217.269 -1.678 40 0 BAABRO CC[C@@H](C)[C@@H]([NH3+])C(=O)N[C@@H](CO)C(N)=O ZINC000004764181 346607147 /nfs/dbraw/zinc/60/71/47/346607147.db2.gz FOOUZXADKLFCKC-DSYKOEDSSA-N 1 0 217.269 -1.678 40 0 BAABRO NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C[NH3+] ZINC000004879758 181353666 /nfs/dbraw/zinc/35/36/66/181353666.db2.gz AULACEUJTNTLSY-LURJTMIESA-N 1 0 211.225 -2.119 40 0 BAABRO Cc1nc(N)c(C[NH+](CCO)CCO)c(=O)[nH]1 ZINC000005530332 342765496 /nfs/dbraw/zinc/76/54/96/342765496.db2.gz KEVQQCDXTGYSPU-UHFFFAOYSA-N 1 0 242.279 -1.141 40 0 BAABRO Nc1ccn([C@@H]2C[C@H]([NH3+])[C@H](CO)O2)c(=O)n1 ZINC000005551931 346623445 /nfs/dbraw/zinc/62/34/45/346623445.db2.gz LDQAHTVPOZCQNH-HAFWLYHUSA-N 1 0 226.236 -1.567 40 0 BAABRO Nc1ccn([C@H]2C[C@H]([NH3+])[C@H](CO)O2)c(=O)n1 ZINC000005551934 342765888 /nfs/dbraw/zinc/76/58/88/342765888.db2.gz LDQAHTVPOZCQNH-VMHSAVOQSA-N 1 0 226.236 -1.567 40 0 BAABRO Nc1ccn([C@H]2C[C@@H]([NH3+])[C@H](CO)O2)c(=O)n1 ZINC000005551938 342765938 /nfs/dbraw/zinc/76/59/38/342765938.db2.gz LDQAHTVPOZCQNH-GKROBHDKSA-N 1 0 226.236 -1.567 40 0 BAABRO Cc1cn([C@H]2C[C@H](O)[C@@H](C[NH3+])O2)c(=O)[nH]c1=O ZINC000005765073 356176275 /nfs/dbraw/zinc/17/62/75/356176275.db2.gz PYWLBQPICCQJFF-XLPZGREQSA-N 1 0 241.247 -1.548 40 0 in-vitro BAABRO Cn1c(C[NH3+])nc2c1c(=O)n(C)c(=O)n2C ZINC000006083389 346635599 /nfs/dbraw/zinc/63/55/99/346635599.db2.gz UOFVAHNRXGNWKA-UHFFFAOYSA-N 1 0 223.236 -1.571 40 0 BAABRO Cn1c2[nH]c(NCC[NH3+])nc2c(=O)[nH]c1=O ZINC000006188065 180609556 /nfs/dbraw/zinc/60/95/56/180609556.db2.gz WQOBZSUSPCIPRJ-UHFFFAOYSA-N 1 0 224.224 -1.680 40 0 BAABRO C[C@@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000008577164 342800654 /nfs/dbraw/zinc/80/06/54/342800654.db2.gz SITWEMZOJNKJCH-RITPCOANSA-N 1 0 245.283 -1.834 40 0 endogenous,in-man BAABRO C[C@@H]([NH3+])C(=O)NCCNC(=O)[C@@H](C)[NH3+] ZINC000008655600 346678644 /nfs/dbraw/zinc/67/86/44/346678644.db2.gz QBXMDFSILOGUPI-PHDIDXHHSA-N 1 0 202.258 -2.087 40 0 BAABRO OCC[N@@H+]1C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO ZINC000011592756 183077135 /nfs/dbraw/zinc/07/71/35/183077135.db2.gz IBAQFPQHRJAVAV-DKXJUACHSA-N 1 0 207.226 -3.262 40 0 in-vitro BAABRO COC(=O)[C@@H](CCCNC(N)=[NH2+])NC(C)=O ZINC000013538241 488107626 /nfs/dbraw/zinc/10/76/26/488107626.db2.gz SQTPLGZIJHJLSF-SSDOTTSWSA-N 1 0 230.268 -1.073 40 0 BAABRO OC[C@H](O)[C@H](O)[C@@H](O)[C@@H]1[NH2+]CCS1 ZINC000013897790 136217574 /nfs/dbraw/zinc/21/75/74/136217574.db2.gz AWVZVRNVQCAWAJ-VWDOSNQTSA-N 1 0 209.267 -2.276 40 0 BAABRO O=C(NCCO)C1CC[NH+](CCO)CC1 ZINC000015781962 182191062 /nfs/dbraw/zinc/19/10/62/182191062.db2.gz QTWPWARCOQLMKC-UHFFFAOYSA-N 1 0 216.281 -1.201 40 0 BAABRO CC(=O)NC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O ZINC000016123955 384453422 /nfs/dbraw/zinc/45/34/22/384453422.db2.gz CHPVVUHEWNQOBM-ULAWRXDQSA-N 1 0 204.226 -2.823 40 0 BAABRO OCCOCC[NH+](CCO)CCOCCO ZINC000016136348 183081990 /nfs/dbraw/zinc/08/19/90/183081990.db2.gz RGPTZQZNZLQFSU-UHFFFAOYSA-N 1 0 237.296 -1.702 40 0 BAABRO C[NH+](CCOCCO)CCOCCO ZINC000016188555 342907939 /nfs/dbraw/zinc/90/79/39/342907939.db2.gz NCZFAYAZKANRGN-UHFFFAOYSA-N 1 0 207.270 -1.064 40 0 BAABRO NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)C[NH3+] ZINC000016921152 181203986 /nfs/dbraw/zinc/20/39/86/181203986.db2.gz AULACEUJTNTLSY-ZCFIWIBFSA-N 1 0 211.225 -1.069 40 0 BAABRO Cc1cn([C@H]2C[C@@H]([NH3+])[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000017187169 179559579 /nfs/dbraw/zinc/55/95/79/179559579.db2.gz ADVCGXWUUOVPPB-BWZBUEFSSA-N 1 0 241.247 -1.548 40 0 world BAABRO COC[C@@H](O)CNCC[NH2+]C[C@H](O)COC ZINC000019368987 385214935 /nfs/dbraw/zinc/21/49/35/385214935.db2.gz YJGUOVWAFGMMMY-UWVGGRQHSA-N 1 0 236.312 -1.820 40 0 BAABRO COC[C@H](O)CNCC[NH2+]C[C@@H](O)COC ZINC000019368989 347322167 /nfs/dbraw/zinc/32/21/67/347322167.db2.gz YJGUOVWAFGMMMY-NXEZZACHSA-N 1 0 236.312 -1.820 40 0 BAABRO C[NH2+]CC(=O)NCCN1CCOCC1 ZINC000019437272 173328570 /nfs/dbraw/zinc/32/85/70/173328570.db2.gz QZDZZRPPVIUHTN-UHFFFAOYSA-N 1 0 201.270 -1.346 40 0 BAABRO [NH3+]CC(=O)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000019677001 181350212 /nfs/dbraw/zinc/35/02/12/181350212.db2.gz AJJGDXLCNHTTFV-VIFPVBQESA-N 1 0 241.291 -1.205 40 0 BAABRO [NH3+]CC(=O)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000019677002 181350896 /nfs/dbraw/zinc/35/08/96/181350896.db2.gz AJJGDXLCNHTTFV-SECBINFHSA-N 1 0 241.291 -1.205 40 0 BAABRO CS(=O)(=O)N1CCN(C(=O)C[NH3+])CC1 ZINC000019677068 385296852 /nfs/dbraw/zinc/29/68/52/385296852.db2.gz ZYMKRJLYBSKGPE-UHFFFAOYSA-N 1 0 221.282 -1.951 40 0 BAABRO C[C@H]([NH3+])C(=O)N1CCN(S(C)(=O)=O)CC1 ZINC000019677177 176747028 /nfs/dbraw/zinc/74/70/28/176747028.db2.gz GSEWFCMFGVAYBR-ZETCQYMHSA-N 1 0 235.309 -1.563 40 0 BAABRO CS(=O)(=O)N1CCN(C(=O)CC[NH3+])CC1 ZINC000019677493 385297065 /nfs/dbraw/zinc/29/70/65/385297065.db2.gz JMNNINSAMSBXJU-UHFFFAOYSA-N 1 0 235.309 -1.561 40 0 BAABRO CNC(=O)CN1CCN(C(=O)C[NH3+])CC1 ZINC000019687556 173275115 /nfs/dbraw/zinc/27/51/15/173275115.db2.gz UEKRNYJDJYESFT-UHFFFAOYSA-N 1 0 214.269 -2.165 40 0 BAABRO C[NH+](C)CCn1cnc2c1C(=O)NC(=O)[C@@H]2N ZINC000020101590 388755399 /nfs/dbraw/zinc/75/53/99/388755399.db2.gz CDERCPMEMWDLLU-ZCFIWIBFSA-N 1 0 237.263 -1.286 40 0 BAABRO C[NH+](C)CCn1cnc2c1C(=O)NC(=O)[C@H]2N ZINC000020101592 388754067 /nfs/dbraw/zinc/75/40/67/388754067.db2.gz CDERCPMEMWDLLU-LURJTMIESA-N 1 0 237.263 -1.286 40 0 BAABRO CN(C)S(=O)(=O)N1CCN(CC[NH3+])CC1 ZINC000020181682 342974928 /nfs/dbraw/zinc/97/49/28/342974928.db2.gz FZCAHTIUYPZIPW-UHFFFAOYSA-N 1 0 236.341 -1.631 40 0 BAABRO Cc1nnc(SCC[NH3+])n(N)c1=O ZINC000020396652 136221424 /nfs/dbraw/zinc/22/14/24/136221424.db2.gz RMEITJFJUFJBDR-UHFFFAOYSA-N 1 0 201.255 -1.289 40 0 BAABRO CN[C@H]1[C@@H](C[NH2+]C(C)C)O[C@@H](CO)[C@H]1O ZINC000020465675 388771943 /nfs/dbraw/zinc/77/19/43/388771943.db2.gz BPKAOSDOLKIPNK-XFWSIPNHSA-N 1 0 218.297 -1.307 40 0 biogenic,in-vitro BAABRO [NH2+]=C(C(CCO)CCO)C(CO)(CO)CO ZINC000022116242 342674067 /nfs/dbraw/zinc/67/40/67/342674067.db2.gz OFDYORSAFNFAGK-UHFFFAOYSA-N 1 0 235.280 -1.650 40 0 BAABRO C[NH+]1CCN(CCNS(C)(=O)=O)CC1 ZINC000022830038 358435555 /nfs/dbraw/zinc/43/55/55/358435555.db2.gz IBMOWBMXSFHJMY-UHFFFAOYSA-N 1 0 221.326 -1.217 40 0 BAABRO COC[C@H](O)CNCC[NH2+]C[C@H](O)COC ZINC000022947453 385950336 /nfs/dbraw/zinc/95/03/36/385950336.db2.gz YJGUOVWAFGMMMY-AOOOYVTPSA-N 1 0 236.312 -1.820 40 0 BAABRO COC(CNC(=O)CN1CC[NH2+]CC1)OC ZINC000023292058 350205097 /nfs/dbraw/zinc/20/50/97/350205097.db2.gz ZBAXJVHHTAOOCT-UHFFFAOYSA-N 1 0 231.296 -1.373 40 0 BAABRO Cn1nc(N2CC[NH2+]CC2)c(=O)n(C)c1=O ZINC000026510086 132333736 /nfs/dbraw/zinc/33/37/36/132333736.db2.gz LAKIDVHOOQMBLM-UHFFFAOYSA-N 1 0 225.252 -2.111 40 0 BAABRO [NH3+][C@@H]1[C@H](O)[C@@H](CO)O[C@@H]1n1ccc(=O)[nH]c1=O ZINC000026657838 386410233 /nfs/dbraw/zinc/41/02/33/386410233.db2.gz LLIPTMWIZVIUSX-JBBNEOJLSA-N 1 0 243.219 -2.886 40 0 BAABRO NC(=[NH2+])N(CCC[C@H]([NH3+])C(=O)[O-])[N+](=O)[O-] ZINC000027740002 181188287 /nfs/dbraw/zinc/18/82/87/181188287.db2.gz ZXGQUZOHXHNDPE-BYPYZUCNSA-N 1 0 219.201 -1.434 40 0 in-vivo BAABRO COC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)[NH3+] ZINC000028631557 386786968 /nfs/dbraw/zinc/78/69/68/386786968.db2.gz KNBQDLQVANYHFJ-QYNIQEEDSA-N 1 0 245.279 -1.484 40 0 BAABRO COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)[NH3+] ZINC000028631561 386787163 /nfs/dbraw/zinc/78/71/63/386787163.db2.gz KNBQDLQVANYHFJ-VQVTYTSYSA-N 1 0 245.279 -1.484 40 0 BAABRO CC[NH+](CC)[C@@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1O ZINC000030836057 169802690 /nfs/dbraw/zinc/80/26/90/169802690.db2.gz VSGUHCPVHLVYBW-CHHOWFRJSA-N 1 0 235.280 -1.872 40 0 BAABRO NC(=[NH2+])N(CCC[C@@H]([NH3+])C(=O)[O-])[N+](=O)[O-] ZINC000031628553 181187904 /nfs/dbraw/zinc/18/79/04/181187904.db2.gz ZXGQUZOHXHNDPE-SCSAIBSYSA-N 1 0 219.201 -1.434 40 0 BAABRO COC(=O)[C@H](CCCNC(N)=[NH2+])N[N+](=O)[O-] ZINC000032911545 343244075 /nfs/dbraw/zinc/24/40/75/343244075.db2.gz CYUKTRXBNIAEBL-YFKPBYRVSA-N 1 0 233.228 -1.427 40 0 BAABRO [NH3+][C@@H]1[C@H](O)[C@H](CO)O[C@@H]1n1ccc(=O)[nH]c1=O ZINC000034248194 388376481 /nfs/dbraw/zinc/37/64/81/388376481.db2.gz LLIPTMWIZVIUSX-IHBLQFBFSA-N 1 0 243.219 -2.886 40 0 BAABRO [NH3+][C@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@@H](CO)[C@H]1O ZINC000034248196 181601025 /nfs/dbraw/zinc/60/10/25/181601025.db2.gz LLIPTMWIZVIUSX-MLQRGLMKSA-N 1 0 243.219 -2.886 40 0 BAABRO Cc1cn([C@@H]2C[NH2+]C[C@H]2O)c(=O)[nH]c1=O ZINC000035241920 356426352 /nfs/dbraw/zinc/42/63/52/356426352.db2.gz OECBKIWKIALCNH-RNFRBKRXSA-N 1 0 211.221 -1.650 40 0 BAABRO Nc1ncnc2c1ncn2[C@@H]1C[NH2+]C[C@H]1O ZINC000035241929 356426530 /nfs/dbraw/zinc/42/65/30/356426530.db2.gz KDRLJQRISJDRKH-PHDIDXHHSA-N 1 0 220.236 -1.086 40 0 BAABRO COC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)[NH3+] ZINC000035395435 398093722 /nfs/dbraw/zinc/09/37/22/398093722.db2.gz KNBQDLQVANYHFJ-XVMARJQXSA-N 1 0 245.279 -1.484 40 0 BAABRO CC[NH+](CC)[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000036730058 383907306 /nfs/dbraw/zinc/90/73/06/383907306.db2.gz VSGUHCPVHLVYBW-MBXMOIHESA-N 1 0 235.280 -1.872 40 0 BAABRO CC[NH+](CC)[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000036730059 343323458 /nfs/dbraw/zinc/32/34/58/343323458.db2.gz VSGUHCPVHLVYBW-CIQUZCHMSA-N 1 0 235.280 -1.872 40 0 BAABRO [NH3+]C1CCN(C(=O)Cn2cnnn2)CC1 ZINC000036753454 181343727 /nfs/dbraw/zinc/34/37/27/181343727.db2.gz ZDWSPNDSGJPCPV-UHFFFAOYSA-N 1 0 210.241 -1.377 40 0 BAABRO C[NH2+]CC(=O)N1CCN(S(C)(=O)=O)CC1 ZINC000037497005 173325993 /nfs/dbraw/zinc/32/59/93/173325993.db2.gz RNWIWEJGDRKHHV-UHFFFAOYSA-N 1 0 235.309 -1.690 40 0 BAABRO C[C@@H]([NH3+])C(=O)N1CCN(S(C)(=O)=O)CC1 ZINC000037802569 342954523 /nfs/dbraw/zinc/95/45/23/342954523.db2.gz GSEWFCMFGVAYBR-SSDOTTSWSA-N 1 0 235.309 -1.563 40 0 BAABRO COC(=O)CN1CCN(C(=O)C[NH3+])CC1 ZINC000037825896 342986378 /nfs/dbraw/zinc/98/63/78/342986378.db2.gz PNMADTHVLNEIFU-UHFFFAOYSA-N 1 0 215.253 -1.738 40 0 BAABRO CC[NH2+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O ZINC000038792211 170169748 /nfs/dbraw/zinc/16/97/48/170169748.db2.gz CBPKXFJDLCLUHE-PVFLNQBWSA-N 1 0 207.226 -2.604 40 0 BAABRO NC(=[NH2+])Nn1ccc2c(nnc3ccnn32)c1=O ZINC000040163910 181191403 /nfs/dbraw/zinc/19/14/03/181191403.db2.gz FSRNVNSTAZQMQW-UHFFFAOYSA-N 1 0 244.218 -1.124 40 0 BAABRO [NH3+][C@H]1CCCN(C(=O)Cn2cnnn2)C1 ZINC000041028381 343784484 /nfs/dbraw/zinc/78/44/84/343784484.db2.gz IUZMNLQHXIBVMT-ZETCQYMHSA-N 1 0 210.241 -1.377 40 0 BAABRO [NH3+][C@@H]1CCCN(C(=O)Cn2cnnn2)C1 ZINC000041028382 181577371 /nfs/dbraw/zinc/57/73/71/181577371.db2.gz IUZMNLQHXIBVMT-SSDOTTSWSA-N 1 0 210.241 -1.377 40 0 BAABRO [NH3+]CC1CCN(C(=O)Cn2cnnn2)CC1 ZINC000044512804 181365880 /nfs/dbraw/zinc/36/58/80/181365880.db2.gz PNXYLRKUWDIJIT-UHFFFAOYSA-N 1 0 224.268 -1.130 40 0 BAABRO [NH3+]C[C@H]1CCCN(C(=O)Cn2cnnn2)C1 ZINC000044528470 385310156 /nfs/dbraw/zinc/31/01/56/385310156.db2.gz QVDUDVIOKUXLTC-MRVPVSSYSA-N 1 0 224.268 -1.130 40 0 BAABRO [NH3+]C[C@@H]1CCCN(C(=O)Cn2cnnn2)C1 ZINC000044528471 385308917 /nfs/dbraw/zinc/30/89/17/385308917.db2.gz QVDUDVIOKUXLTC-QMMMGPOBSA-N 1 0 224.268 -1.130 40 0 BAABRO COCCN1CCN(C(=O)C[NH3+])CC1 ZINC000049812296 174308531 /nfs/dbraw/zinc/30/85/31/174308531.db2.gz UYFJXJKURBOIJS-UHFFFAOYSA-N 1 0 201.270 -1.264 40 0 BAABRO COCCNC(=O)Cn1cc(C[NH3+])nn1 ZINC000050224790 344740326 /nfs/dbraw/zinc/74/03/26/344740326.db2.gz GGWYASLEPXSPRN-UHFFFAOYSA-N 1 0 213.241 -1.501 40 0 BAABRO COCCCNC(=O)Cn1cc(C[NH3+])nn1 ZINC000050224791 343782742 /nfs/dbraw/zinc/78/27/42/343782742.db2.gz BYYYAAINFPRTIV-UHFFFAOYSA-N 1 0 227.268 -1.111 40 0 BAABRO [NH3+][C@@H]1CCN(CC(=O)N2CCOCC2)C1 ZINC000050242618 384170092 /nfs/dbraw/zinc/17/00/92/384170092.db2.gz XQTYXGSJLMTXCR-SECBINFHSA-N 1 0 213.281 -1.122 40 0 BAABRO [NH3+][C@H]1CCN(CC(=O)N2CCOCC2)C1 ZINC000050242619 385305728 /nfs/dbraw/zinc/30/57/28/385305728.db2.gz XQTYXGSJLMTXCR-VIFPVBQESA-N 1 0 213.281 -1.122 40 0 BAABRO COCCNC(=O)CN1CC[C@H]([NH3+])C1 ZINC000050242766 344743615 /nfs/dbraw/zinc/74/36/15/344743615.db2.gz JYRNWVNDALNLPQ-QMMMGPOBSA-N 1 0 201.270 -1.218 40 0 BAABRO COCCNC(=O)CN1CC[C@@H]([NH3+])C1 ZINC000050242767 343780171 /nfs/dbraw/zinc/78/01/71/343780171.db2.gz JYRNWVNDALNLPQ-MRVPVSSYSA-N 1 0 201.270 -1.218 40 0 BAABRO CN(CC[NH3+])S(=O)(=O)c1cnn(C)c1 ZINC000050252338 259369923 /nfs/dbraw/zinc/36/99/23/259369923.db2.gz IXGCWKXZVOICQY-UHFFFAOYSA-N 1 0 218.282 -1.001 40 0 BAABRO NC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000053151253 181234839 /nfs/dbraw/zinc/23/48/39/181234839.db2.gz GHWBPRSHPWIAOH-VIFPVBQESA-N 1 0 237.259 -1.137 40 0 BAABRO COC(=O)[C@@H](CCCNC(N)=[NH2+])N[N+](=O)[O-] ZINC000056955940 256513654 /nfs/dbraw/zinc/51/36/54/256513654.db2.gz CYUKTRXBNIAEBL-RXMQYKEDSA-N 1 0 233.228 -1.427 40 0 BAABRO OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1[NH2+]CCS1 ZINC000057453737 183113072 /nfs/dbraw/zinc/11/30/72/183113072.db2.gz RCHUVONGFCEQNK-FMDGEEDCSA-N 1 0 239.293 -2.915 40 0 BAABRO OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1[NH2+]CCS1 ZINC000057453738 183113494 /nfs/dbraw/zinc/11/34/94/183113494.db2.gz RCHUVONGFCEQNK-PVFLNQBWSA-N 1 0 239.293 -2.915 40 0 BAABRO OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1[NH2+]CCS1 ZINC000057453739 183113729 /nfs/dbraw/zinc/11/37/29/183113729.db2.gz RCHUVONGFCEQNK-UIAUGNHASA-N 1 0 239.293 -2.915 40 0 BAABRO OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1[NH2+]CCS1 ZINC000057453740 183112906 /nfs/dbraw/zinc/11/29/06/183112906.db2.gz RCHUVONGFCEQNK-YQXRAVKXSA-N 1 0 239.293 -2.915 40 0 BAABRO CNC(=O)CS(=O)(=O)C1CC[NH2+]CC1 ZINC000058256213 173279625 /nfs/dbraw/zinc/27/96/25/173279625.db2.gz ODTWACHRBKMKBW-UHFFFAOYSA-N 1 0 220.294 -1.101 40 0 BAABRO C[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]1[NH2+]CCS1 ZINC000059946561 191135140 /nfs/dbraw/zinc/13/51/40/191135140.db2.gz WUTYHHGXIMYRKB-DMHSOCPYSA-N 1 0 223.294 -1.888 40 0 BAABRO O=C(C[N@H+]1CC[C@@H](O)C1)N1CCOCC1 ZINC000061709103 344357374 /nfs/dbraw/zinc/35/73/74/344357374.db2.gz KPPKSZUINGXWPO-SECBINFHSA-N 1 0 214.265 -1.088 40 0 BAABRO O=C(C[N@H+]1CC[C@H](O)C1)N1CCOCC1 ZINC000061709104 344357189 /nfs/dbraw/zinc/35/71/89/344357189.db2.gz KPPKSZUINGXWPO-VIFPVBQESA-N 1 0 214.265 -1.088 40 0 BAABRO Nc1ncc(CNCC[NH2+]CCO)cn1 ZINC000062718373 385727518 /nfs/dbraw/zinc/72/75/18/385727518.db2.gz REYLYFYJXNLFMY-UHFFFAOYSA-N 1 0 211.269 -1.270 40 0 BAABRO O[C@H](CN1CCOCC1)CN1CCC[NH2+]CC1 ZINC000064875810 183175782 /nfs/dbraw/zinc/17/57/82/183175782.db2.gz MIJIWGLPVCQNMD-LBPRGKRZSA-N 1 0 243.351 -1.025 40 0 BAABRO O[C@@H](CN1CCOCC1)CN1CCC[NH2+]CC1 ZINC000064875812 183219853 /nfs/dbraw/zinc/21/98/53/183219853.db2.gz MIJIWGLPVCQNMD-GFCCVEGCSA-N 1 0 243.351 -1.025 40 0 BAABRO CC(C)[N@H+]1C[C@@H]2[C@H](C1)OCC(=O)N2CC(N)=O ZINC000067897702 167031242 /nfs/dbraw/zinc/03/12/42/167031242.db2.gz WHAOZVIHRNGELJ-BDAKNGLRSA-N 1 0 241.291 -1.208 40 0 biogenic,in-vitro BAABRO C[C@H]([NH3+])C(=O)[C@@H](c1c[nH]cn1)[C@H]([NH3+])C(=O)[O-] ZINC000071614016 359080778 /nfs/dbraw/zinc/08/07/78/359080778.db2.gz IUMDMUUFPQAZJY-QTSITTDLSA-N 1 0 226.236 -1.179 40 0 BAABRO C[C@H]([NH3+])C(=O)[C@H](c1c[nH]cn1)[C@H]([NH3+])C(=O)[O-] ZINC000071614022 368381547 /nfs/dbraw/zinc/38/15/47/368381547.db2.gz IUMDMUUFPQAZJY-JHYUDYDFSA-N 1 0 226.236 -1.179 40 0 BAABRO CN(C)C(=O)[C@@H]1C[NH2+]CCN(S(C)(=O)=O)C1 ZINC000072344415 172384802 /nfs/dbraw/zinc/38/48/02/172384802.db2.gz BUVGKDSUZMRTEI-MRVPVSSYSA-N 1 0 249.336 -1.444 40 0 BAABRO CN(C)C(=O)[C@H]1C[NH2+]CCN(S(C)(=O)=O)C1 ZINC000072344416 172385956 /nfs/dbraw/zinc/38/59/56/172385956.db2.gz BUVGKDSUZMRTEI-QMMMGPOBSA-N 1 0 249.336 -1.444 40 0 BAABRO CS(=O)(=O)N1CC[NH2+]C[C@H](C(N)=O)C1 ZINC000072344419 384207763 /nfs/dbraw/zinc/20/77/63/384207763.db2.gz MOZVNFDKJYGFHY-LURJTMIESA-N 1 0 221.282 -2.047 40 0 BAABRO CS(=O)(=O)N1CC[NH2+]C[C@@H](C(N)=O)C1 ZINC000072344420 384207792 /nfs/dbraw/zinc/20/77/92/384207792.db2.gz MOZVNFDKJYGFHY-ZCFIWIBFSA-N 1 0 221.282 -2.047 40 0 BAABRO CNC(=O)[C@@H]1C[NH2+]CCN(S(C)(=O)=O)C1 ZINC000072344439 173300415 /nfs/dbraw/zinc/30/04/15/173300415.db2.gz DHMLCMNPXJPEDR-SSDOTTSWSA-N 1 0 235.309 -1.787 40 0 BAABRO CNC(=O)[C@H]1C[NH2+]CCN(S(C)(=O)=O)C1 ZINC000072344440 173308305 /nfs/dbraw/zinc/30/83/05/173308305.db2.gz DHMLCMNPXJPEDR-ZETCQYMHSA-N 1 0 235.309 -1.787 40 0 BAABRO COCC(=O)NC[C@H]1OC[C@@H]([NH+](C)C)[C@@H]1O ZINC000077264099 174051321 /nfs/dbraw/zinc/05/13/21/174051321.db2.gz RQNMRIFPUZHXQL-MRTMQBJTSA-N 1 0 232.280 -1.561 40 0 biogenic,in-vitro BAABRO COCC(=O)NC[C@H]1OC[C@@H]([NH2+]C(C)C)[C@@H]1O ZINC000077264106 174051059 /nfs/dbraw/zinc/05/10/59/174051059.db2.gz PKZISZBTDCDQRN-KKZNHRDASA-N 1 0 246.307 -1.125 40 0 biogenic,in-vitro BAABRO C[NH+](C)[C@@H]1CO[C@H](CNS(C)(=O)=O)[C@H]1O ZINC000077264478 387451959 /nfs/dbraw/zinc/45/19/59/387451959.db2.gz JNTOIMQEQLRDOA-PRJMDXOYSA-N 1 0 238.309 -1.775 40 0 biogenic,in-vitro BAABRO [NH3+][C@@H]1CO[C@H](CNC(=O)N2CCOCC2)[C@H]1O ZINC000077264946 387450369 /nfs/dbraw/zinc/45/03/69/387450369.db2.gz CGADBKNPQUQOIP-HLTSFMKQSA-N 1 0 245.279 -1.885 40 0 biogenic,in-vitro BAABRO COC(=O)[C@H]1CN(C(=O)C[NH3+])CCN1C(C)=O ZINC000079418600 173820419 /nfs/dbraw/zinc/82/04/19/173820419.db2.gz WKYOZBYRJLCOQJ-MRVPVSSYSA-N 1 0 243.263 -1.823 40 0 BAABRO COC(=O)[C@@H]1CN(C(=O)C[NH3+])CCN1C(C)=O ZINC000079418604 384143089 /nfs/dbraw/zinc/14/30/89/384143089.db2.gz WKYOZBYRJLCOQJ-QMMMGPOBSA-N 1 0 243.263 -1.823 40 0 BAABRO COC(=O)[C@H]1CN(CC[NH3+])CCN1C(C)=O ZINC000079430450 384146838 /nfs/dbraw/zinc/14/68/38/384146838.db2.gz AKNLHSXCPJOCPE-SECBINFHSA-N 1 0 229.280 -1.349 40 0 BAABRO COC(=O)[C@@H]1CN(CC[NH3+])CCN1C(C)=O ZINC000079430453 384146888 /nfs/dbraw/zinc/14/68/88/384146888.db2.gz AKNLHSXCPJOCPE-VIFPVBQESA-N 1 0 229.280 -1.349 40 0 BAABRO [NH3+][C@H]1[C@@H](O)[C@H](CO)O[C@@H]1n1ccc(=O)[nH]c1=O ZINC000082225302 368655999 /nfs/dbraw/zinc/65/59/99/368655999.db2.gz LLIPTMWIZVIUSX-PSQAKQOGSA-N 1 0 243.219 -2.886 40 0 BAABRO COCCCNC(=O)CN1CC([NH3+])C1 ZINC000082595857 345910385 /nfs/dbraw/zinc/91/03/85/345910385.db2.gz YAKLTJGCFNLNKF-UHFFFAOYSA-N 1 0 201.270 -1.218 40 0 BAABRO O=S1(=O)NCCN1C1CC[NH2+]CC1 ZINC000082655977 182915799 /nfs/dbraw/zinc/91/57/99/182915799.db2.gz ZCOQZQCLODMUJU-UHFFFAOYSA-N 1 0 205.283 -1.112 40 0 BAABRO [NH3+]C1CN(CC(=O)NC[C@H]2CCCO2)C1 ZINC000083636243 345919583 /nfs/dbraw/zinc/91/95/83/345919583.db2.gz LXSZXFXIDBTHNC-SECBINFHSA-N 1 0 213.281 -1.076 40 0 BAABRO [NH3+]C1CN(CC(=O)NC[C@@H]2CCCO2)C1 ZINC000083636245 345919370 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/nfs/dbraw/zinc/79/79/38/343797938.db2.gz IEXWAIRQTBJWQI-JGVFFNPUSA-N 1 0 239.275 -1.202 40 0 BAABRO CN1C(=O)[C@@H]2CCN(C(=O)CC[NH3+])C[C@@H]2C1=O ZINC000409426476 343797894 /nfs/dbraw/zinc/79/78/94/343797894.db2.gz IEXWAIRQTBJWQI-SFYZADRCSA-N 1 0 239.275 -1.202 40 0 BAABRO CN1C(=O)[C@H]2CN(C(=O)CC[NH3+])CC[C@@H]2C1=O ZINC000409426477 343798108 /nfs/dbraw/zinc/79/81/08/343798108.db2.gz IEXWAIRQTBJWQI-YUMQZZPRSA-N 1 0 239.275 -1.202 40 0 BAABRO CCN1C(=O)[C@H]2CN(C(N)=[NH2+])C[C@H]2C1=O ZINC000409426497 343797812 /nfs/dbraw/zinc/79/78/12/343797812.db2.gz IGZPIVNFLUWWET-OLQVQODUSA-N 1 0 210.237 -1.183 40 0 BAABRO CCN1C(=O)[C@@H]2CN(C(N)=[NH2+])C[C@H]2C1=O ZINC000409426498 343797849 /nfs/dbraw/zinc/79/78/49/343797849.db2.gz IGZPIVNFLUWWET-PHDIDXHHSA-N 1 0 210.237 -1.183 40 0 BAABRO CCN1C(=O)[C@H]2CN(C(N)=[NH2+])C[C@@H]2C1=O ZINC000409426499 343798044 /nfs/dbraw/zinc/79/80/44/343798044.db2.gz IGZPIVNFLUWWET-WDSKDSINSA-N 1 0 210.237 -1.183 40 0 BAABRO [NH2+]=C(CN1CC[C@@H]2C(=O)NC(=O)[C@@H]2C1)NO ZINC000409426835 343798980 /nfs/dbraw/zinc/79/89/80/343798980.db2.gz GOABFZDPDGWHLZ-NTSWFWBYSA-N 1 0 226.236 -1.463 40 0 BAABRO [NH2+]=C(CN1CC[C@H]2C(=O)NC(=O)[C@@H]2C1)NO ZINC000409426836 343798933 /nfs/dbraw/zinc/79/89/33/343798933.db2.gz GOABFZDPDGWHLZ-PHDIDXHHSA-N 1 0 226.236 -1.463 40 0 BAABRO [NH2+]=C(CN1CC[C@H]2C(=O)NC(=O)[C@H]2C1)NO ZINC000409426838 343799023 /nfs/dbraw/zinc/79/90/23/343799023.db2.gz GOABFZDPDGWHLZ-RITPCOANSA-N 1 0 226.236 -1.463 40 0 BAABRO [NH2+]=C(CN1CC[C@@H]2C(=O)NC(=O)[C@H]2C1)NO ZINC000409426839 343799126 /nfs/dbraw/zinc/79/91/26/343799126.db2.gz GOABFZDPDGWHLZ-WDSKDSINSA-N 1 0 226.236 -1.463 40 0 BAABRO CS(=O)(=O)N1CC[C@@H](n2cc(C[NH3+])nn2)C1 ZINC000409426892 343799452 /nfs/dbraw/zinc/79/94/52/343799452.db2.gz SVLGRNYMKPHAEM-MRVPVSSYSA-N 1 0 245.308 -1.057 40 0 BAABRO CS(=O)(=O)N1CC[C@H](n2cc(C[NH3+])nn2)C1 ZINC000409426894 343799588 /nfs/dbraw/zinc/79/95/88/343799588.db2.gz SVLGRNYMKPHAEM-QMMMGPOBSA-N 1 0 245.308 -1.057 40 0 BAABRO O=C(C1C[NH2+]C1)N1CC[C@H]2C(=O)NC(=O)[C@@H]2C1 ZINC000409427184 343800044 /nfs/dbraw/zinc/80/00/44/343800044.db2.gz HWLAZMLXMAXLIB-HTQZYQBOSA-N 1 0 237.259 -1.673 40 0 BAABRO O=C(C1C[NH2+]C1)N1CC[C@@H]2C(=O)NC(=O)[C@@H]2C1 ZINC000409427188 343799989 /nfs/dbraw/zinc/79/99/89/343799989.db2.gz HWLAZMLXMAXLIB-JGVFFNPUSA-N 1 0 237.259 -1.673 40 0 BAABRO O=C(C1C[NH2+]C1)N1CC[C@H]2C(=O)NC(=O)[C@H]2C1 ZINC000409427191 343800057 /nfs/dbraw/zinc/80/00/57/343800057.db2.gz HWLAZMLXMAXLIB-SFYZADRCSA-N 1 0 237.259 -1.673 40 0 BAABRO O=C(C1C[NH2+]C1)N1CC[C@@H]2C(=O)NC(=O)[C@H]2C1 ZINC000409427192 343800063 /nfs/dbraw/zinc/80/00/63/343800063.db2.gz HWLAZMLXMAXLIB-YUMQZZPRSA-N 1 0 237.259 -1.673 40 0 BAABRO CN1C(=O)[C@H]2CN(CC(=[NH2+])NO)CC[C@@H]2C1=O ZINC000409427365 343800516 /nfs/dbraw/zinc/80/05/16/343800516.db2.gz KEQSWRORLLSZEM-BQBZGAKWSA-N 1 0 240.263 -1.121 40 0 BAABRO CN1C(=O)[C@H]2CCN(CC(=[NH2+])NO)C[C@H]2C1=O ZINC000409427368 343800754 /nfs/dbraw/zinc/80/07/54/343800754.db2.gz KEQSWRORLLSZEM-NKWVEPMBSA-N 1 0 240.263 -1.121 40 0 BAABRO CN1C(=O)[C@@H]2CCN(CC(=[NH2+])NO)C[C@H]2C1=O ZINC000409427369 343800550 /nfs/dbraw/zinc/80/05/50/343800550.db2.gz KEQSWRORLLSZEM-RNFRBKRXSA-N 1 0 240.263 -1.121 40 0 BAABRO CN1C(=O)[C@@H]2CCN(CC(=[NH2+])NO)C[C@@H]2C1=O ZINC000409427370 343800727 /nfs/dbraw/zinc/80/07/27/343800727.db2.gz KEQSWRORLLSZEM-RQJHMYQMSA-N 1 0 240.263 -1.121 40 0 BAABRO [NH2+]=C(CN1C[C@H]2C(=O)NC(=O)[C@@H]2C1)NO ZINC000409427560 343801274 /nfs/dbraw/zinc/80/12/74/343801274.db2.gz JTSAHKALTURQSP-RFZPGFLSSA-N 1 0 212.209 -1.853 40 0 BAABRO [NH2+]=C(CN1C[C@@H]2C(=O)NC(=O)[C@@H]2C1)NO ZINC000409427569 343801293 /nfs/dbraw/zinc/80/12/93/343801293.db2.gz JTSAHKALTURQSP-SYDPRGILSA-N 1 0 212.209 -1.853 40 0 BAABRO [NH2+]=C(CN1C[C@@H]2C(=O)NC(=O)[C@H]2C1)NO ZINC000409427571 343801093 /nfs/dbraw/zinc/80/10/93/343801093.db2.gz JTSAHKALTURQSP-WHFBIAKZSA-N 1 0 212.209 -1.853 40 0 BAABRO CN1C(=O)[C@H]2CN(C(=O)C[NH3+])C[C@H]2C1=O ZINC000409427951 343802310 /nfs/dbraw/zinc/80/23/10/343802310.db2.gz LENLNIARCJESSR-OLQVQODUSA-N 1 0 211.221 -1.982 40 0 BAABRO CN1C(=O)[C@@H]2CN(C(=O)C[NH3+])C[C@H]2C1=O ZINC000409427952 343802213 /nfs/dbraw/zinc/80/22/13/343802213.db2.gz LENLNIARCJESSR-PHDIDXHHSA-N 1 0 211.221 -1.982 40 0 BAABRO CN1C(=O)[C@H]2CN(C(=O)C[NH3+])C[C@@H]2C1=O ZINC000409427953 343801945 /nfs/dbraw/zinc/80/19/45/343801945.db2.gz LENLNIARCJESSR-WDSKDSINSA-N 1 0 211.221 -1.982 40 0 BAABRO [NH3+]CC(=O)N1C[C@@H](O)[C@H](n2ccnc2)C1 ZINC000409428121 343802557 /nfs/dbraw/zinc/80/25/57/343802557.db2.gz FYEPVUXFZJPVOI-HTQZYQBOSA-N 1 0 210.237 -1.414 40 0 BAABRO [NH3+]CC(=O)N1C[C@@H](O)[C@@H](n2ccnc2)C1 ZINC000409428123 343802437 /nfs/dbraw/zinc/80/24/37/343802437.db2.gz FYEPVUXFZJPVOI-JGVFFNPUSA-N 1 0 210.237 -1.414 40 0 BAABRO [NH3+]CC(=O)N1C[C@@H](n2ccnc2)[C@@H](O)C1 ZINC000409428124 343802698 /nfs/dbraw/zinc/80/26/98/343802698.db2.gz FYEPVUXFZJPVOI-SFYZADRCSA-N 1 0 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