smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1nc(N(C)C)nc2c1[n+](C)cn2C ZINC000001652891 175392733 /nfs/dbraw/zinc/39/27/33/175392733.db2.gz IGSRXYBZHDPVJT-UHFFFAOYSA-N 1 0 222.272 -0.133 1 0 BBAFRO [NH3+]CCCC[C@H]([NH3+])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000002022216 181378520 /nfs/dbraw/zinc/37/85/20/181378520.db2.gz AIXUQKMMBQJZCU-DTWKUNHWSA-N 1 0 243.307 -0.482 1 0 endogenous,in-man BBAFRO [NH3+]CCCC[C@H](NC(=O)[C@H]1CCC[NH2+]1)C(=O)[O-] ZINC000002392311 571682387 /nfs/dbraw/zinc/68/23/87/571682387.db2.gz RVQDZELMXZRSSI-BDAKNGLRSA-N 1 0 243.307 -0.563 1 0 endogenous,in-man BBAFRO [NH3+]CCCC[C@@H]([NH3+])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000004556801 181378271 /nfs/dbraw/zinc/37/82/71/181378271.db2.gz AIXUQKMMBQJZCU-RKDXNWHRSA-N 1 0 243.307 -0.482 1 0 endogenous,in-man BBAFRO [NH3+]CCCC[C@@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000004556802 181378693 /nfs/dbraw/zinc/37/86/93/181378693.db2.gz AIXUQKMMBQJZCU-BDAKNGLRSA-N 1 0 243.307 -0.482 1 0 endogenous,in-man BBAFRO CC(C)[C@@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000005274094 571688407 /nfs/dbraw/zinc/68/84/07/571688407.db2.gz JKHXYJKMNSSFFL-DTWKUNHWSA-N 1 0 245.323 -0.332 1 0 endogenous,in-man BBAFRO CC(C)[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000005274095 571688715 /nfs/dbraw/zinc/68/87/15/571688715.db2.gz JKHXYJKMNSSFFL-BDAKNGLRSA-N 1 0 245.323 -0.332 1 0 endogenous,in-man BBAFRO CCCC[C@H]1CC[N@@H+]2C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1O ZINC000005784611 169014132 /nfs/dbraw/zinc/01/41/32/169014132.db2.gz XVUPRKGVSFXXQZ-VSSNEEPJSA-N 1 0 229.320 -0.037 1 0 BBAFRO CC[C@@H]1C[C@@H](O)[C@@H]2[C@H](O)[C@H](O)C[N@@H+]2C1 ZINC000005834756 171121230 /nfs/dbraw/zinc/12/12/30/171121230.db2.gz TYUMNOPLNHWOHH-VVULQXIFSA-N 1 0 201.266 -0.817 1 0 BBAFRO C[C@@H]1C=C(NCC2(CO)CCC2)NC(=[NH2+])N1 ZINC000006437615 187412526 /nfs/dbraw/zinc/41/25/26/187412526.db2.gz IHTYPNQYXHAKJA-MRVPVSSYSA-N 1 0 224.308 -0.114 1 0 BBAFRO CC(=O)NCCCCNC(=O)CCC[NH3+] ZINC000013444061 188106051 /nfs/dbraw/zinc/10/60/51/188106051.db2.gz KIXDYMYNUHWQNP-UHFFFAOYSA-N 1 0 215.297 -0.242 1 0 BBAFRO NC(=[NH2+])Nc1cc2[nH]c(=O)[nH]c(=O)c2s1 ZINC000013479577 181190952 /nfs/dbraw/zinc/19/09/52/181190952.db2.gz PITNPYNKEVGJRQ-UHFFFAOYSA-N 1 0 225.233 -0.417 1 0 BBAFRO CN(O)C(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-] ZINC000013513561 172940529 /nfs/dbraw/zinc/94/05/29/172940529.db2.gz BNNZGZKJTQTHNK-YFKPBYRVSA-N 1 0 204.230 -0.976 1 0 in-vitro BBAFRO C[N@@H+]1CCc2c(N)cc3[nH]c(=O)c(=O)[nH]c3c2C1 ZINC000013743364 173168384 /nfs/dbraw/zinc/16/83/84/173168384.db2.gz DPEQCVBJEVXNMC-UHFFFAOYSA-N 1 0 246.270 -0.214 1 0 BBAFRO NS(=O)(=O)c1ccc(NC(=O)C[NH3+])c(F)c1 ZINC000013800436 181355235 /nfs/dbraw/zinc/35/52/35/181355235.db2.gz XEGPEHSCCFHDOS-UHFFFAOYSA-N 1 0 247.251 -0.630 1 0 BBAFRO Cc1nc(C)c(N2CCN(C[NH3+])CC2)c(=O)[nH]1 ZINC000019327942 132324696 /nfs/dbraw/zinc/32/46/96/132324696.db2.gz YKSBIVHAIFIDOJ-UHFFFAOYSA-N 1 0 237.307 -0.575 1 0 BBAFRO C[NH+]1CCN2CCN(CC1)CC[N@H+](C)CCC2 ZINC000019365739 173019075 /nfs/dbraw/zinc/01/90/75/173019075.db2.gz IBPQXENBZARETM-UHFFFAOYSA-N 1 0 240.395 -0.129 1 0 BBAFRO O[C@@H]1[C@@H](CNCc2cccs2)[NH2+]C[C@@H]1O ZINC000022930389 183245321 /nfs/dbraw/zinc/24/53/21/183245321.db2.gz OKMVGPCMRNTUSN-KXUCPTDWSA-N 1 0 228.317 -0.469 1 0 BBAFRO NC(=O)c1ccc2c(c1)NC(=O)[C@H]1C[NH2+]CCN21 ZINC000026160852 132333755 /nfs/dbraw/zinc/33/37/55/132333755.db2.gz NENVFMVPHMQERW-SNVBAGLBSA-N 1 0 246.270 -0.484 1 0 BBAFRO NC(=O)c1ccc2c(c1)NC(=O)[C@@H]1C[NH2+]CCN21 ZINC000026160860 132333545 /nfs/dbraw/zinc/33/35/45/132333545.db2.gz NENVFMVPHMQERW-JTQLQIEISA-N 1 0 246.270 -0.484 1 0 BBAFRO Cc1cn([C@H]2CC[C@@H](C[NH3+])O2)c(=O)[nH]c1=O ZINC000026381057 179560012 /nfs/dbraw/zinc/56/00/12/179560012.db2.gz QXQPEJYPIMKKJU-JGVFFNPUSA-N 1 0 225.248 -0.519 1 0 BBAFRO O[C@H]1C[NH2+][C@@H](CNCc2ccco2)[C@@H]1O ZINC000026501046 183245721 /nfs/dbraw/zinc/24/57/21/183245721.db2.gz PZXVNBNMCOTOGT-GUBZILKMSA-N 1 0 212.249 -0.937 1 0 BBAFRO O[C@H]1C[NH2+][C@H](CNCc2ccco2)[C@@H]1O ZINC000026501051 183245219 /nfs/dbraw/zinc/24/52/19/183245219.db2.gz PZXVNBNMCOTOGT-UTLUCORTSA-N 1 0 212.249 -0.937 1 0 BBAFRO O[C@H]1C[NH2+][C@@H](CNCc2ccccc2)[C@@H]1O ZINC000026504208 183244887 /nfs/dbraw/zinc/24/48/87/183244887.db2.gz SXQQUIDMNYCBEU-SRVKXCTJSA-N 1 0 222.288 -0.530 1 0 BBAFRO O[C@H]1C[NH2+][C@H](CNCc2ccccc2)[C@@H]1O ZINC000026504215 183245278 /nfs/dbraw/zinc/24/52/78/183245278.db2.gz SXQQUIDMNYCBEU-WOPDTQHZSA-N 1 0 222.288 -0.530 1 0 BBAFRO O[C@H]1CN[C@@H](C[NH2+]C2CCCC2)[C@@H]1O ZINC000026568460 183245832 /nfs/dbraw/zinc/24/58/32/183245832.db2.gz CAYLVMUUXWDLQS-GUBZILKMSA-N 1 0 200.282 -0.788 1 0 BBAFRO O[C@H]1CN[C@H](C[NH2+]C2CCCC2)[C@@H]1O ZINC000026568465 183244999 /nfs/dbraw/zinc/24/49/99/183244999.db2.gz CAYLVMUUXWDLQS-UTLUCORTSA-N 1 0 200.282 -0.788 1 0 BBAFRO O[C@@H]1C[NH2+][C@@H](CNCc2cccs2)[C@@H]1O ZINC000026568468 183249417 /nfs/dbraw/zinc/24/94/17/183249417.db2.gz OKMVGPCMRNTUSN-AEJSXWLSSA-N 1 0 228.317 -0.469 1 0 BBAFRO O[C@H]1C[NH2+][C@@H](CNCc2cccs2)[C@@H]1O ZINC000026568471 183245786 /nfs/dbraw/zinc/24/57/86/183245786.db2.gz OKMVGPCMRNTUSN-GUBZILKMSA-N 1 0 228.317 -0.469 1 0 BBAFRO O[C@@H]1C[NH2+][C@H](CNCc2cccs2)[C@@H]1O ZINC000026568474 183212692 /nfs/dbraw/zinc/21/26/92/183212692.db2.gz OKMVGPCMRNTUSN-BBBLOLIVSA-N 1 0 228.317 -0.469 1 0 BBAFRO O[C@H]1C[NH2+][C@H](CNCc2cccs2)[C@@H]1O ZINC000026568477 183244987 /nfs/dbraw/zinc/24/49/87/183244987.db2.gz OKMVGPCMRNTUSN-UTLUCORTSA-N 1 0 228.317 -0.469 1 0 BBAFRO C[C@H]1[NH2+][C@H](c2c[nH]c3c2ncnc3N)[C@@H](O)[C@@H]1O ZINC000026970398 188282589 /nfs/dbraw/zinc/28/25/89/188282589.db2.gz FNBIMJIROHNRCR-GGUYCOGGSA-N 1 0 249.274 -0.705 1 0 BBAFRO NC(=[NH2+])Nc1ccc(C(=O)OCC(N)=O)cc1 ZINC000027750167 181191451 /nfs/dbraw/zinc/19/14/51/181191451.db2.gz MRPNLJJYFWQWHF-UHFFFAOYSA-N 1 0 236.231 -0.366 1 0 BBAFRO CC[C@H](C)[C@H]([NH3+])C(=O)N1CCCN1C=O ZINC000028120864 171393805 /nfs/dbraw/zinc/39/38/05/171393805.db2.gz FYXYWGIRBIMINF-IUCAKERBSA-N 1 0 213.281 -0.035 1 0 BBAFRO O[C@@H]1[C@@H](CN[C@@H]2CCc3ccccc32)[NH2+]C[C@@H]1O ZINC000028469648 183245974 /nfs/dbraw/zinc/24/59/74/183245974.db2.gz WHMUBFWFVIHUPX-YIYPIFLZSA-N 1 0 248.326 -0.043 1 0 BBAFRO O[C@@H]1[C@@H](CN[C@H]2CCc3ccccc32)[NH2+]C[C@@H]1O ZINC000028469651 183245206 /nfs/dbraw/zinc/24/52/06/183245206.db2.gz WHMUBFWFVIHUPX-RFQIPJPRSA-N 1 0 248.326 -0.043 1 0 BBAFRO O[C@@H]1C=C[C@@H]([NH2+]CCc2ccccc2)[C@@H](O)[C@@H]1O ZINC000028470312 183186914 /nfs/dbraw/zinc/18/69/14/183186914.db2.gz OPYUEAKJOLIWBT-AAVRWANBSA-N 1 0 249.310 -0.160 1 0 BBAFRO O[C@@H]1[C@H]([NH2+]CCc2ccccc2)C=C[C@H](O)[C@H]1O ZINC000028470316 183230781 /nfs/dbraw/zinc/23/07/81/183230781.db2.gz OPYUEAKJOLIWBT-XJFOESAGSA-N 1 0 249.310 -0.160 1 0 BBAFRO O[C@@H]1C=C[C@H]([NH2+]CCc2ccccc2)[C@@H](O)[C@@H]1O ZINC000028470319 183186998 /nfs/dbraw/zinc/18/69/98/183186998.db2.gz OPYUEAKJOLIWBT-REWJHTLYSA-N 1 0 249.310 -0.160 1 0 BBAFRO O[C@H]1[C@H](O)[C@@H]([NH2+]CCc2ccccc2)C=C[C@@H]1O ZINC000028470323 183230205 /nfs/dbraw/zinc/23/02/05/183230205.db2.gz OPYUEAKJOLIWBT-IGQOVBAYSA-N 1 0 249.310 -0.160 1 0 BBAFRO O[C@@H]1C=C[C@@H]([NH2+]Cc2ccccc2)[C@@H](O)[C@@H]1O ZINC000028475860 183186713 /nfs/dbraw/zinc/18/67/13/183186713.db2.gz KBEJCSPRYFMBJJ-FDYHWXHSSA-N 1 0 235.283 -0.203 1 0 BBAFRO O[C@@H]1[C@H]([NH2+]Cc2ccccc2)C=C[C@H](O)[C@H]1O ZINC000028475862 183230511 /nfs/dbraw/zinc/23/05/11/183230511.db2.gz KBEJCSPRYFMBJJ-YVECIDJPSA-N 1 0 235.283 -0.203 1 0 BBAFRO O[C@@H]1C=C[C@H]([NH2+]Cc2ccccc2)[C@@H](O)[C@@H]1O ZINC000028475865 183187156 /nfs/dbraw/zinc/18/71/56/183187156.db2.gz KBEJCSPRYFMBJJ-UMSGYPCISA-N 1 0 235.283 -0.203 1 0 BBAFRO O[C@H]1[C@H](O)[C@@H]([NH2+]Cc2ccccc2)C=C[C@@H]1O ZINC000028475868 183230416 /nfs/dbraw/zinc/23/04/16/183230416.db2.gz KBEJCSPRYFMBJJ-WUHRBBMRSA-N 1 0 235.283 -0.203 1 0 BBAFRO CN(C)C(=O)[C@@H]1C[NH2+][C@H](C(=O)N2CCCC2)C1 ZINC000029131237 172385228 /nfs/dbraw/zinc/38/52/28/172385228.db2.gz GYPYDSCPQOCDCL-UWVGGRQHSA-N 1 0 239.319 -0.325 1 0 BBAFRO Cc1cn([C@H]2C[C@@H]([NH3+])[C@@H](CF)O2)c(=O)[nH]c1=O ZINC000029406655 179560032 /nfs/dbraw/zinc/56/00/32/179560032.db2.gz MEDXRNYAGAIVHX-BWZBUEFSSA-N 1 0 243.238 -0.571 1 0 BBAFRO NC(=O)CC[C@H]([NH3+])C(=O)NCCCCCCO ZINC000029557701 181228290 /nfs/dbraw/zinc/22/82/90/181228290.db2.gz RTRYWKWRSBLQOL-VIFPVBQESA-N 1 0 245.323 -0.752 1 0 BBAFRO [NH3+]CCCC[C@@H](NC(=O)[C@H]1CCC[NH2+]1)C(=O)[O-] ZINC000034114360 571749955 /nfs/dbraw/zinc/74/99/55/571749955.db2.gz RVQDZELMXZRSSI-RKDXNWHRSA-N 1 0 243.307 -0.563 1 0 endogenous,in-man BBAFRO [NH3+]CCCC[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-] ZINC000034114361 571749840 /nfs/dbraw/zinc/74/98/40/571749840.db2.gz RVQDZELMXZRSSI-DTWKUNHWSA-N 1 0 243.307 -0.563 1 0 endogenous,in-man BBAFRO COc1ccc([C@H]2[NH2+][C@H](CO)[C@@H](O)[C@@H]2O)cc1 ZINC000034522118 175198731 /nfs/dbraw/zinc/19/87/31/175198731.db2.gz MMPIADOYZHTWHM-DDHJBXDOSA-N 1 0 239.271 -0.578 1 0 BBAFRO OC[C@H]1[C@@H](O)[C@@H](O)C[N@@H+]1Cc1ccccc1 ZINC000038392490 183158049 /nfs/dbraw/zinc/15/80/49/183158049.db2.gz SBDAWMSBMQBJRA-SDDRHHMPSA-N 1 0 223.272 -0.415 1 0 BBAFRO C[C@@H](C[NH3+])OCn1cnc2c1ncnc2N ZINC000039334031 175711950 /nfs/dbraw/zinc/71/19/50/175711950.db2.gz SSQZYUAYBGGEEM-LURJTMIESA-N 1 0 222.252 -0.270 1 0 BBAFRO C[C@H](C[NH3+])OCn1cnc2c1ncnc2N ZINC000039334032 176661948 /nfs/dbraw/zinc/66/19/48/176661948.db2.gz SSQZYUAYBGGEEM-ZCFIWIBFSA-N 1 0 222.252 -0.270 1 0 BBAFRO NC(=O)c1cccc2[nH]c([C@@H]3C[NH2+]CCN3)nc21 ZINC000040393581 581100887 /nfs/dbraw/zinc/10/08/87/581100887.db2.gz PNRIMHRPMGAVEB-VIFPVBQESA-N 1 0 245.286 -0.104 1 0 BBAFRO NC(=O)c1cccc2[nH]c([C@H]3C[NH2+]CCN3)nc21 ZINC000040393582 188117861 /nfs/dbraw/zinc/11/78/61/188117861.db2.gz PNRIMHRPMGAVEB-SECBINFHSA-N 1 0 245.286 -0.104 1 0 BBAFRO COc1ccc([C@@H]2[NH2+][C@@H](CO)[C@H](O)[C@H]2O)cc1 ZINC000040401299 175185984 /nfs/dbraw/zinc/18/59/84/175185984.db2.gz MMPIADOYZHTWHM-BJDJZHNGSA-N 1 0 239.271 -0.578 1 0 BBAFRO CC(C)[C@H](C)[NH2+]C[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000040406792 188292034 /nfs/dbraw/zinc/29/20/34/188292034.db2.gz WCJYNOIEBPHDQS-VPJKUYQRSA-N 1 0 233.308 -0.898 1 0 BBAFRO OC[C@H]1O[C@H](C[NH2+]C2CCCCC2)[C@@H](O)[C@@H]1O ZINC000040407730 183158341 /nfs/dbraw/zinc/15/83/41/183158341.db2.gz XRRZUMFBMIHUCR-DDHJBXDOSA-N 1 0 245.319 -0.610 1 0 BBAFRO NC(=O)c1noc([C@@H]2C[NH+]3CCC2CC3)n1 ZINC000040466184 181313548 /nfs/dbraw/zinc/31/35/48/181313548.db2.gz TVNSJVDDXTWOED-SSDOTTSWSA-N 1 0 222.248 -0.022 1 0 BBAFRO NC(=O)c1noc([C@H]2C[NH+]3CCC2CC3)n1 ZINC000040466186 181313638 /nfs/dbraw/zinc/31/36/38/181313638.db2.gz TVNSJVDDXTWOED-ZETCQYMHSA-N 1 0 222.248 -0.022 1 0 BBAFRO COc1ccc2c(c1)[N+](=O)C(C)(C)N2O ZINC000040566189 175207215 /nfs/dbraw/zinc/20/72/15/175207215.db2.gz SYBKMUXVSXUMKQ-UHFFFAOYSA-N 1 0 208.217 -0.577 1 0 BBAFRO OC[C@H]1O[C@H](C[NH2+]C2CCCC2)[C@@H](O)[C@@H]1O ZINC000040847478 183157686 /nfs/dbraw/zinc/15/76/86/183157686.db2.gz UTBLTVCGVZQHJS-GWOFURMSSA-N 1 0 231.292 -1.000 1 0 BBAFRO COc1cccc([C@H]2[NH2+][C@H](CO)[C@@H](O)[C@@H]2O)c1 ZINC000040875367 175296572 /nfs/dbraw/zinc/29/65/72/175296572.db2.gz PIVLSVVPHOWQEF-DDHJBXDOSA-N 1 0 239.271 -0.578 1 0 BBAFRO [NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])N1CC=CC1 ZINC000040877990 181199186 /nfs/dbraw/zinc/19/91/86/181199186.db2.gz VFLIRWVIVSORKC-QMMMGPOBSA-N 1 0 226.280 -0.425 1 0 BBAFRO CC(C)[C@@H](C)[NH2+]C[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000040918219 167382526 /nfs/dbraw/zinc/38/25/26/167382526.db2.gz WCJYNOIEBPHDQS-ISUQUUIWSA-N 1 0 233.308 -0.898 1 0 BBAFRO CN(C)C(=O)OCC[C@@H](CO)[NH+](C)C ZINC000040935150 172382085 /nfs/dbraw/zinc/38/20/85/172382085.db2.gz ORSVTYNHTMXGMV-QMMMGPOBSA-N 1 0 204.270 -0.003 1 0 BBAFRO CN(C)C(=O)OCC[C@H](CO)[NH+](C)C ZINC000040935152 172382847 /nfs/dbraw/zinc/38/28/47/172382847.db2.gz ORSVTYNHTMXGMV-MRVPVSSYSA-N 1 0 204.270 -0.003 1 0 BBAFRO CC1(C)NC(=[NH2+])NC(=N)N1OCCCO ZINC000045230935 187607871 /nfs/dbraw/zinc/60/78/71/187607871.db2.gz ZXPXMUZFBUOHNW-UHFFFAOYSA-N 1 0 215.257 -0.599 1 0 BBAFRO O=[N+]1c2ccccc2N(O)C12CCCC2 ZINC000045260608 187269007 /nfs/dbraw/zinc/26/90/07/187269007.db2.gz QZCVQCBKKCGVGT-UHFFFAOYSA-N 1 0 204.229 -0.052 1 0 BBAFRO COc1ccc2c(c1)[N+](=O)C1(CCCC1)N2O ZINC000045260634 175207183 /nfs/dbraw/zinc/20/71/83/175207183.db2.gz FVABMGBFFIXUIL-UHFFFAOYSA-N 1 0 234.255 -0.043 1 0 BBAFRO C[NH+](C)CCN1C(=O)[C@@H]2CSC[C@@H]2C1=O ZINC000049113296 172454757 /nfs/dbraw/zinc/45/47/57/172454757.db2.gz BOMZWRFQODVVPQ-OCAPTIKFSA-N 1 0 228.317 -0.104 1 0 BBAFRO [NH3+][C@@H](CCCCNC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-] ZINC000050027955 574415216 /nfs/dbraw/zinc/41/52/16/574415216.db2.gz VIIDDSZOUXRNDY-IUCAKERBSA-N 1 0 243.307 -0.563 1 0 endogenous,in-vitro BBAFRO [NH3+][C@H](CCCCNC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-] ZINC000050027958 574415228 /nfs/dbraw/zinc/41/52/28/574415228.db2.gz VIIDDSZOUXRNDY-BDAKNGLRSA-N 1 0 243.307 -0.563 1 0 endogenous,in-vitro BBAFRO [NH3+][C@@H](CCCCNC(=O)[C@H]1CCC[NH2+]1)C(=O)[O-] ZINC000050028001 574415274 /nfs/dbraw/zinc/41/52/74/574415274.db2.gz VIIDDSZOUXRNDY-DTWKUNHWSA-N 1 0 243.307 -0.563 1 0 endogenous,in-vitro BBAFRO [NH3+][C@H](CCCCNC(=O)[C@H]1CCC[NH2+]1)C(=O)[O-] ZINC000050028004 574415261 /nfs/dbraw/zinc/41/52/61/574415261.db2.gz VIIDDSZOUXRNDY-RKDXNWHRSA-N 1 0 243.307 -0.563 1 0 endogenous,in-vitro BBAFRO [NH3+]CCCN1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@H]2C1=O ZINC000064528309 181379461 /nfs/dbraw/zinc/37/94/61/181379461.db2.gz SNZBAAUBRMTBOQ-BZNPZCIMSA-N 1 0 224.260 -0.502 1 0 BBAFRO [NH3+]CCCN1C(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@H]2C1=O ZINC000064528310 181380274 /nfs/dbraw/zinc/38/02/74/181380274.db2.gz SNZBAAUBRMTBOQ-SPJNRGJMSA-N 1 0 224.260 -0.502 1 0 BBAFRO [NH3+]CCCN1C(=O)[C@H]2[C@H]3CC[C@H](O3)[C@H]2C1=O ZINC000064528311 181380170 /nfs/dbraw/zinc/38/01/70/181380170.db2.gz SNZBAAUBRMTBOQ-OJOKCITNSA-N 1 0 224.260 -0.502 1 0 BBAFRO [NH3+]CCCN1C(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O ZINC000064528312 181380225 /nfs/dbraw/zinc/38/02/25/181380225.db2.gz SNZBAAUBRMTBOQ-KZVJFYERSA-N 1 0 224.260 -0.502 1 0 BBAFRO [NH3+]CCCCC(NC(=O)C[NH3+])C(=O)[O-] ZINC000069486928 574415939 /nfs/dbraw/zinc/41/59/39/574415939.db2.gz LRMUAXSEUBUCGK-UHFFFAOYSA-N 1 0 203.242 -0.525 1 0 endogenous,in-vitro BBAFRO CCC[N@H+]1C[C@@H](O)[C@@H](OC)O[C@H](CO)C1 ZINC000072179440 169210066 /nfs/dbraw/zinc/21/00/66/169210066.db2.gz ANGBAIZHSULTTP-AEJSXWLSSA-N 1 0 219.281 -0.577 1 0 BBAFRO O[C@@H]1[C@@H](COCc2ccccc2)[NH2+]C[C@@H]1O ZINC000082149380 183245093 /nfs/dbraw/zinc/24/50/93/183245093.db2.gz WODGQDSHUJSOMF-GRYCIOLGSA-N 1 0 223.272 -0.103 1 0 BBAFRO CCCC[N@@H+]1CC[C@@H](O)[C@@H](O)[C@H]1CO ZINC000084632121 187797515 /nfs/dbraw/zinc/79/75/15/187797515.db2.gz IODUPADKAVXSTI-BBBLOLIVSA-N 1 0 203.282 -0.425 1 0 BBAFRO CNC(=O)[C@H]1C[C@@]2(C[NH2+]1)c1ccccc1NC2=O ZINC000095573376 173308288 /nfs/dbraw/zinc/30/82/88/173308288.db2.gz WAOIJJXZHOPEOF-ZWNOBZJWSA-N 1 0 245.282 -0.016 1 0 BBAFRO O=C(c1cnco1)N1C[C@H]2C[NH2+]C[C@@H]2C1 ZINC000095575273 182702622 /nfs/dbraw/zinc/70/26/22/182702622.db2.gz CRHHYTWGPWXCHF-HTQZYQBOSA-N 1 0 207.233 -0.034 1 0 BBAFRO NC(=O)[C@H]1C[C@@]2(C[NH2+]1)c1ccccc1NC2=O ZINC000095577004 181284576 /nfs/dbraw/zinc/28/45/76/181284576.db2.gz XUYLQSPCFOVCBQ-BXKDBHETSA-N 1 0 231.255 -0.276 1 0 BBAFRO N=C(NCCN1CC[NH2+]CC1)c1cnccn1 ZINC000095593242 181198812 /nfs/dbraw/zinc/19/88/12/181198812.db2.gz PJMDGDKPFKUAFY-UHFFFAOYSA-N 1 0 234.307 -0.703 1 0 BBAFRO OC[C@H]1[NH2+][C@@H](c2ccc(O)cc2)[C@H](O)[C@H]1O ZINC000095914775 560055466 /nfs/dbraw/zinc/05/54/66/560055466.db2.gz BRPXIQPSCKPBLH-RCWTZXSCSA-N 1 0 225.244 -0.881 1 0 biogenic,in-vitro BBAFRO Nc1cc(=[NH2+])cc2sc(S(N)(=O)=O)nn21 ZINC000096907278 181210437 /nfs/dbraw/zinc/21/04/37/181210437.db2.gz UKLZBTKJEZVABT-UHFFFAOYSA-N 1 0 245.289 -0.895 1 0 BBAFRO C[C@@H]([NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-] ZINC000100385821 574417307 /nfs/dbraw/zinc/41/73/07/574417307.db2.gz MGSNFKXJSGTZER-ZCFIWIBFSA-N 1 0 217.269 -0.136 1 0 endogenous,in-vitro BBAFRO C[C@H]([NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-] ZINC000100385822 574417317 /nfs/dbraw/zinc/41/73/17/574417317.db2.gz MGSNFKXJSGTZER-LURJTMIESA-N 1 0 217.269 -0.136 1 0 endogenous,in-vitro BBAFRO CC(NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000100387379 574417929 /nfs/dbraw/zinc/41/79/29/574417929.db2.gz QBTUSFRFGISURE-SSDOTTSWSA-N 1 0 217.269 -0.136 1 0 endogenous,in-vitro BBAFRO CC(NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000100387383 574417935 /nfs/dbraw/zinc/41/79/35/574417935.db2.gz QBTUSFRFGISURE-ZETCQYMHSA-N 1 0 217.269 -0.136 1 0 endogenous,in-vitro BBAFRO [NH3+]CCCC[C@@H]([NH3+])C(=O)NCC(=O)[O-] ZINC000100387427 574417939 /nfs/dbraw/zinc/41/79/39/574417939.db2.gz RXIXLWUXKRSASE-ZCFIWIBFSA-N 1 0 203.242 -0.526 1 0 endogenous,in-vitro BBAFRO [NH3+]CCCC[C@H]([NH3+])C(=O)NCC(=O)[O-] ZINC000100387430 574417945 /nfs/dbraw/zinc/41/79/45/574417945.db2.gz RXIXLWUXKRSASE-LURJTMIESA-N 1 0 203.242 -0.526 1 0 endogenous,in-vitro BBAFRO C[C@@H](O)C(NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000100387510 571808253 /nfs/dbraw/zinc/80/82/53/571808253.db2.gz WXXHTXXVTKIBEA-RNFRBKRXSA-N 1 0 247.295 -0.775 1 0 endogenous,in-vitro BBAFRO C[C@H](O)C(NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000100387513 571808271 /nfs/dbraw/zinc/80/82/71/571808271.db2.gz WXXHTXXVTKIBEA-NKWVEPMBSA-N 1 0 247.295 -0.775 1 0 endogenous,in-vitro BBAFRO C[C@@H](O)C(NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000100387515 574417953 /nfs/dbraw/zinc/41/79/53/574417953.db2.gz WXXHTXXVTKIBEA-RQJHMYQMSA-N 1 0 247.295 -0.775 1 0 endogenous,in-vitro BBAFRO C[C@H](O)C(NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000100387519 574417943 /nfs/dbraw/zinc/41/79/43/574417943.db2.gz WXXHTXXVTKIBEA-BQBZGAKWSA-N 1 0 247.295 -0.775 1 0 endogenous,in-vitro BBAFRO C[C@@H](O)[C@@H]([NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-] ZINC000100388286 571809668 /nfs/dbraw/zinc/80/96/68/571809668.db2.gz GSYMTLKCWCEZAJ-HTRCEHHLSA-N 1 0 247.295 -0.775 1 0 endogenous,in-vitro BBAFRO C[C@H](O)[C@@H]([NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-] ZINC000100388291 574418261 /nfs/dbraw/zinc/41/82/61/574418261.db2.gz GSYMTLKCWCEZAJ-POYBYMJQSA-N 1 0 247.295 -0.775 1 0 endogenous,in-vitro BBAFRO C[C@@H](O)[C@H]([NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-] ZINC000100388295 574418267 /nfs/dbraw/zinc/41/82/67/574418267.db2.gz GSYMTLKCWCEZAJ-SVRRBLITSA-N 1 0 247.295 -0.775 1 0 endogenous,in-vitro BBAFRO C[C@H](O)[C@H]([NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-] ZINC000100388298 571809995 /nfs/dbraw/zinc/80/99/95/571809995.db2.gz GSYMTLKCWCEZAJ-XPUUQOCRSA-N 1 0 247.295 -0.775 1 0 endogenous,in-vitro BBAFRO O=C(N1CCOCC1)N1C[C@H]2C[NH2+]C[C@H](C2)C1 ZINC000103243607 182082583 /nfs/dbraw/zinc/08/25/83/182082583.db2.gz NVRAGDNRQJBDHG-PHIMTYICSA-N 1 0 239.319 -0.020 1 0 BBAFRO Nc1nc2c(ncn2CCCC[NH3+])c(N)n1 ZINC000103294094 181380306 /nfs/dbraw/zinc/38/03/06/181380306.db2.gz MKLPXUKWSUWSDH-UHFFFAOYSA-N 1 0 221.268 -0.270 1 0 BBAFRO Nc1nc2c(ncn2C/C=C\C[NH3+])c(=O)[nH]1 ZINC000103294096 181324107 /nfs/dbraw/zinc/32/41/07/181324107.db2.gz OBFRDMUFWUWBPK-UPHRSURJSA-N 1 0 220.236 -0.783 1 0 BBAFRO [NH3+]C/C=C\Cn1cnc2c1nc[nH]c2=O ZINC000103294108 181325086 /nfs/dbraw/zinc/32/50/86/181325086.db2.gz PAGPTZGVNOHZQX-UPHRSURJSA-N 1 0 205.221 -0.366 1 0 BBAFRO CNC(=O)[C@H](CCCCNC(C)=O)[NH2+]C ZINC000103300894 173304587 /nfs/dbraw/zinc/30/45/87/173304587.db2.gz TZOKGSRJWJJCRX-VIFPVBQESA-N 1 0 215.297 -0.373 1 0 BBAFRO O[C@@H](CNC1=[NH+]CCN1)c1ccc2c(c1)OCO2 ZINC000169319409 183177481 /nfs/dbraw/zinc/17/74/81/183177481.db2.gz IYQNPXXTQXMXBY-VIFPVBQESA-N 1 0 249.270 -0.003 1 0 BBAFRO O[C@H](CNC1=[NH+]CCN1)c1ccc2c(c1)OCO2 ZINC000169319410 183222880 /nfs/dbraw/zinc/22/28/80/183222880.db2.gz IYQNPXXTQXMXBY-SECBINFHSA-N 1 0 249.270 -0.003 1 0 BBAFRO [NH3+]CC(O)(O)C(=O)OCc1ccccc1 ZINC000086864962 181358309 /nfs/dbraw/zinc/35/83/09/181358309.db2.gz FMQJJPYJBJNYIS-UHFFFAOYSA-N 1 0 211.217 -0.631 2 0 BBAFRO CCCCCCOC(=O)C(O)(O)C[NH3+] ZINC000086864964 385058341 /nfs/dbraw/zinc/05/83/41/385058341.db2.gz BOSGKFZRSSVQEV-UHFFFAOYSA-N 1 0 205.254 -0.251 2 0 BBAFRO c1cnc2c(c1)=C(C1CC[NH2+]CC1)CN=2 ZINC000306122339 487871062 /nfs/dbraw/zinc/87/10/62/487871062.db2.gz SSQCPFPUDWLBLA-UHFFFAOYSA-N 1 0 201.273 -0.135 2 0 BBAFRO CCC[NH+]1CCC2(CC1)NC(CO)(CO)CO2 ZINC000000214836 169191494 /nfs/dbraw/zinc/19/14/94/169191494.db2.gz RLQMJJFKXOXZRT-UHFFFAOYSA-N 1 0 244.335 -0.468 3 0 BBAFRO CCC[N@H+]1CCC(=O)N(CCO)CC1 ZINC000015935014 169186894 /nfs/dbraw/zinc/18/68/94/169186894.db2.gz IXZZROGJXIUHCN-UHFFFAOYSA-N 1 0 200.282 -0.077 3 0 BBAFRO