smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name OC[C@@H]1O[C@H](n2cnc3c2ncnc3N[C@@H]2CCC[C@H]2O)[C@@H](O)[C@H]1O ZINC000000597111 482914185 /nfs/dbraw/zinc/91/41/85/482914185.db2.gz GYWXTRVEUURNEW-SQGOVNLXSA-N 0 0 351.363 -1.237 10 0 FAAERN CNNS(=O)(=O)c1ccc(C(=O)c2c(N)n(C)c(=O)[nH]c2=O)cc1 ZINC000002525837 482530505 /nfs/dbraw/zinc/53/05/05/482530505.db2.gz PKSKQPGNLNPMTL-UHFFFAOYSA-N 0 0 353.360 -1.701 10 0 FAAERN C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000002597018 482530879 /nfs/dbraw/zinc/53/08/79/482530879.db2.gz CYCGARJWIQWPQM-YJRXYDGGSA-N 0 0 369.374 -2.311 10 0 FAAERN Cc1ccc(C(=O)N[C@H]2C[C@@](O)(C(=O)NCC(N)=O)C[C@@H](O)[C@@H]2O)cc1 ZINC000003838734 291020596 /nfs/dbraw/zinc/02/05/96/291020596.db2.gz QUAAVSJEXOADBW-RKCSVJPLSA-N 0 0 365.386 -2.058 10 0 FAAERN CC(=O)N[C@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)c4cccn4C)[C@@H]3C(=O)N2C1 ZINC000003839258 291018599 /nfs/dbraw/zinc/01/85/99/291018599.db2.gz SWHHMSAVLVRYFK-VIRABCJISA-N 0 0 373.413 -1.156 10 0 FAAERN COCC(=O)N[C@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)C4CC4)[C@@H]3C(=O)N2C1 ZINC000003839322 206229378 /nfs/dbraw/zinc/22/93/78/206229378.db2.gz OVLVWOOTJXYMJT-FMSGJZPZSA-N 0 0 364.402 -1.772 10 0 FAAERN CN1C(=O)CC[C@H]1c1ccc[n+]([C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]2O)c1 ZINC000003869573 210496102 /nfs/dbraw/zinc/49/61/02/210496102.db2.gz XWZCZWKUGIQPJD-YKOQMJMCSA-O 0 0 353.351 -1.668 10 0 in-man FAAERN OC[C@H]1O[C@@H](n2cnc3c2ncnc3N[C@H]2CCC[C@@H]2O)[C@@H](O)[C@@H]1O ZINC000003996025 210502602 /nfs/dbraw/zinc/50/26/02/210502602.db2.gz GYWXTRVEUURNEW-QTEKXYRRSA-N 0 0 351.363 -1.237 10 0 investigational FAAERN Nc1nc2c(nc(N3CCCCC3)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000004018113 204118512 /nfs/dbraw/zinc/11/85/12/204118512.db2.gz GGDRUEJIMBWLIE-OJPPFWEXSA-N 0 0 366.378 -1.696 10 0 FAAERN Nc1nc2c(nc(N3CCCCC3)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000004018114 204118369 /nfs/dbraw/zinc/11/83/69/204118369.db2.gz GGDRUEJIMBWLIE-DTITTZBUSA-N 0 0 366.378 -1.696 10 0 FAAERN Nc1nc2c(nc(N3CCCCC3)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000004018115 219534448 /nfs/dbraw/zinc/53/44/48/219534448.db2.gz GGDRUEJIMBWLIE-ZLGIUQBVSA-N 0 0 366.378 -1.696 10 0 FAAERN COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)CC[C@H]12 ZINC000004097016 560194350 /nfs/dbraw/zinc/19/43/50/560194350.db2.gz KMHXLGLJTQHEIM-OUEWTLASSA-N 0 0 374.386 -1.122 10 0 biogenic,in-vitro FAAERN COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)CC[C@H]12 ZINC000004102142 560196523 /nfs/dbraw/zinc/19/65/23/560196523.db2.gz KMHXLGLJTQHEIM-OBFZKGLGSA-N 0 0 374.386 -1.122 10 0 in-vitro FAAERN CSC[S@@](=O)C[C@H](CO)NC(=O)C=Cc1c(C)[nH]c(=O)[nH]c1=O ZINC000004742520 483283438 /nfs/dbraw/zinc/28/34/38/483283438.db2.gz XKLZIVIOZDNKEQ-CLQLPEFOSA-N 0 0 361.445 -1.069 10 0 in-man FAAERN COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(C)=O ZINC000004761084 210228373 /nfs/dbraw/zinc/22/83/73/210228373.db2.gz FGFDVLZJGHFRKZ-KATARQTJSA-N 0 0 358.395 -1.802 10 0 FAAERN COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(C)=O ZINC000004761096 210229767 /nfs/dbraw/zinc/22/97/67/210229767.db2.gz FGFDVLZJGHFRKZ-JXUBOQSCSA-N 0 0 358.395 -1.802 10 0 FAAERN COCC(=O)N1CCN(C(=O)NC(C)C)C[C@H]1C(=O)N[C@H](C)C(=O)OC ZINC000005398450 291019155 /nfs/dbraw/zinc/01/91/55/291019155.db2.gz PBBOZJRYTXGYDM-NEPJUHHUSA-N 0 0 372.422 -1.059 10 0 FAAERN NC(=O)CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2C1=O ZINC000005433692 482715257 /nfs/dbraw/zinc/71/52/57/482715257.db2.gz FZNLLFPWNGACNH-NSHDSACASA-N 0 0 352.372 -1.191 10 0 FAAERN OCCNc1nc(NCCO)c2nc(NCCO)nc(NCCO)c2n1 ZINC000005543696 206801476 /nfs/dbraw/zinc/80/14/76/206801476.db2.gz CNKWHQVVLMVGHI-UHFFFAOYSA-N 0 0 368.398 -1.963 10 0 FAAERN COc1ccc2c(c1)O[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2 ZINC000006018752 210231235 /nfs/dbraw/zinc/23/12/35/210231235.db2.gz PMBZSEOAOIYRMW-FYPHCDFOSA-N 0 0 357.315 -1.831 10 0 FAAERN Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1I ZINC000006091164 483141656 /nfs/dbraw/zinc/14/16/56/483141656.db2.gz LQQGJDJXUSAEMZ-MNCSTQPFSA-N 0 0 369.115 -1.958 10 0 in-vitro FAAERN O=C([O-])[C@H](Cc1c[nH]c2ccccc12)[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000006117669 207130803 /nfs/dbraw/zinc/13/08/03/207130803.db2.gz RZJHOCXJFBBOAY-LCGIIJARSA-N 0 0 366.370 -1.603 10 0 FAAERN OC[C@H]1O[C@H](n2cnc3c2ncnc3N[C@@H]2CCC[C@@H]2O)[C@@H](O)[C@@H]1O ZINC000006119243 560205320 /nfs/dbraw/zinc/20/53/20/560205320.db2.gz GYWXTRVEUURNEW-PQAFMXHFSA-N 0 0 351.363 -1.237 10 0 in-vitro FAAERN OC[C@H]1O[C@H](n2cnc3c2ncnc3N[C@@H]2CCC[C@H]2O)[C@@H](O)[C@@H]1O ZINC000006119244 560205322 /nfs/dbraw/zinc/20/53/22/560205322.db2.gz GYWXTRVEUURNEW-RKODFDECSA-N 0 0 351.363 -1.237 10 0 in-vitro FAAERN OC[C@H]1O[C@H](n2cnc3c2ncnc3N[C@H]2CCC[C@@H]2O)[C@@H](O)[C@@H]1O ZINC000006119245 560205338 /nfs/dbraw/zinc/20/53/38/560205338.db2.gz GYWXTRVEUURNEW-DABQJHSUSA-N 0 0 351.363 -1.237 10 0 in-vitro FAAERN OC[C@H]1O[C@H](n2cnc3c2ncnc3N[C@H]2CCC[C@H]2O)[C@@H](O)[C@@H]1O ZINC000006119246 560205313 /nfs/dbraw/zinc/20/53/13/560205313.db2.gz GYWXTRVEUURNEW-HWYZJKIMSA-N 0 0 351.363 -1.237 10 0 in-vitro FAAERN NC(=O)c1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1I ZINC000006524202 210230334 /nfs/dbraw/zinc/23/03/34/210230334.db2.gz QONCHRHGFNMWIN-FJGDRVTGSA-N 0 0 369.115 -1.802 10 0 FAAERN Nc1nc2c(nc(Br)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000009209379 204358702 /nfs/dbraw/zinc/35/87/02/204358702.db2.gz ASUCSHXLTWZYBA-MSTUQOROSA-N 0 0 362.140 -1.924 10 0 FAAERN CNS(=O)(=O)c1cn(CC(=O)NCCOC)cc1S(=O)(=O)NC ZINC000009224953 207262681 /nfs/dbraw/zinc/26/26/81/207262681.db2.gz ZIRGQYFIZYONRU-UHFFFAOYSA-N 0 0 368.437 -1.933 10 0 FAAERN C/C(=C\CNc1nncc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O)CO ZINC000012362117 207365137 /nfs/dbraw/zinc/36/51/37/207365137.db2.gz HTHPRLCFWPOOIP-OJVFCSIWSA-N 0 0 351.363 -1.212 10 0 in-vitro FAAERN CN1C(=O)CC[C@H]1c1ccc[n+]([C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)c1 ZINC000012494765 560212314 /nfs/dbraw/zinc/21/23/14/560212314.db2.gz XWZCZWKUGIQPJD-VSDVIHSJSA-O 0 0 353.351 -1.668 10 0 in-vitro FAAERN COCC(=O)NC[C@H]1O[C@@H](Cc2nc(-c3ccncc3)no2)[C@H](O)[C@@H]1O ZINC000012603677 220013887 /nfs/dbraw/zinc/01/38/87/220013887.db2.gz YEDHZQRVUUHCNL-IDTSFGKNSA-N 0 0 364.358 -1.074 10 0 FAAERN OCCN(CCO)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000012655077 209570474 /nfs/dbraw/zinc/57/04/74/209570474.db2.gz YBTVDTYXXXGYIU-IDTAVKCVSA-N 0 0 355.351 -2.771 10 0 FAAERN COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O ZINC000013507070 211036917 /nfs/dbraw/zinc/03/69/17/211036917.db2.gz JWRQVQWBNRGGPK-PMQCXRHVSA-N 0 0 356.327 -1.243 10 0 biogenic,in-vitro FAAERN C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)NCC(=O)NCC(=O)[O-] ZINC000013520742 210233199 /nfs/dbraw/zinc/23/31/99/210233199.db2.gz TYBXVGQUDSSCMC-JQWIXIFHSA-N 0 0 350.375 -1.622 10 0 FAAERN [NH3+]CCc1c[nH]c2ccc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc12 ZINC000013523811 482543006 /nfs/dbraw/zinc/54/30/06/482543006.db2.gz QALKNDMLQRCLGT-JHZZJYKESA-N 0 0 352.343 -1.060 10 0 in-vitro FAAERN NC(=[NH2+])NCCCCCCC(=O)NC[C@@H](O)CC(=O)NCCC(=O)[O-] ZINC000013896457 483713805 /nfs/dbraw/zinc/71/38/05/483713805.db2.gz IFBKFXWWJPFRDV-NSHDSACASA-N 0 0 359.427 -1.122 10 0 FAAERN [NH3+][C@@H](Cc1ccc(O)c(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1)C(=O)[O-] ZINC000014419532 571705685 /nfs/dbraw/zinc/70/56/85/571705685.db2.gz NIMVDZOWEYJNTR-HPIXUSDUSA-N 0 0 359.331 -2.475 10 0 endogenous,in-man FAAERN COc1cc(/C=C\CO)cc(OC)c1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014709424 482544749 /nfs/dbraw/zinc/54/47/49/482544749.db2.gz QJVXKWHHAMZTBY-CUYLTFEVSA-N 0 0 372.370 -1.112 10 0 FAAERN COc1cc(/C=C\CO)cc(OC)c1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014709426 482544768 /nfs/dbraw/zinc/54/47/68/482544768.db2.gz QJVXKWHHAMZTBY-QLCVQWQCSA-N 0 0 372.370 -1.112 10 0 FAAERN COc1cc(/C=C\CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014709428 207525446 /nfs/dbraw/zinc/52/54/46/207525446.db2.gz QJVXKWHHAMZTBY-NZDUWQEISA-N 0 0 372.370 -1.112 10 0 FAAERN CS(=O)(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCOCC3)N2C1 ZINC000015708229 220162165 /nfs/dbraw/zinc/16/21/65/220162165.db2.gz DRGQGYNXQOYKDE-XQQFMLRXSA-N 0 0 374.463 -1.884 10 0 FAAERN Cn1c2[nH]c(-c3nc4c([nH]3)n(C)c(=O)n(C)c4=O)nc2c(=O)n(C)c1=O ZINC000016955373 206804521 /nfs/dbraw/zinc/80/45/21/206804521.db2.gz YNYLAKDVXQNGNX-UHFFFAOYSA-N 0 0 358.318 -2.099 10 0 FAAERN CC12CN3CC(c4ccccc4)(CN(C1)C3[C@@H](O)[C@@H](O)[C@@H](O)CO)C2=O ZINC000019339022 220252007 /nfs/dbraw/zinc/25/20/07/220252007.db2.gz NARJAFSIHPMUAI-FPQYQLKLSA-N 0 0 362.426 -1.454 10 0 FAAERN CCCCC12CN3CC(C)(CN(C1)C3[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)C2=O ZINC000020070439 482548508 /nfs/dbraw/zinc/54/85/08/482548508.db2.gz XKXJMDRLIJISSP-LFXXGDERSA-N 0 0 372.462 -1.855 10 0 FAAERN CN1CCN([C@H]2[C@@H](CNC(=O)N3CCOCC3)O[C@@H](CO)[C@H]2O)CC1 ZINC000020465110 220328444 /nfs/dbraw/zinc/32/84/44/220328444.db2.gz JVEIWNAIQOZJRL-CBBWQLFWSA-N 0 0 358.439 -2.235 10 0 FAAERN CP(C)(=O)OC[C@@H]1O[C@@H](n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H]1O ZINC000021983079 482548112 /nfs/dbraw/zinc/54/81/12/482548112.db2.gz KTSQYQKYOUGKNO-IZCITBFLSA-N 0 0 359.279 -1.125 10 0 FAAERN CP(C)(=O)OC[C@H]1O[C@@H](n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H]1O ZINC000021983082 220372670 /nfs/dbraw/zinc/37/26/70/220372670.db2.gz KTSQYQKYOUGKNO-ICQCTTRCSA-N 0 0 359.279 -1.125 10 0 FAAERN CN(C(=O)c1ccc(S(N)(=O)=O)cc1)c1c(N)n(C)c(=O)[nH]c1=O ZINC000022048918 482597464 /nfs/dbraw/zinc/59/74/64/482597464.db2.gz WZYBOBQSBKKFQV-UHFFFAOYSA-N 0 0 353.360 -1.420 10 0 in-vitro FAAERN CN1C(=O)CC[C@@H]1c1ccc[n+]([C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)c1 ZINC000022055131 571740723 /nfs/dbraw/zinc/74/07/23/571740723.db2.gz XWZCZWKUGIQPJD-NYCACENBSA-O 0 0 353.351 -1.668 10 0 endogenous,world FAAERN CN1C(=O)CC[C@H]1c1ccc[n+]([C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)c1 ZINC000022055139 571740718 /nfs/dbraw/zinc/74/07/18/571740718.db2.gz XWZCZWKUGIQPJD-WUXGHAJSSA-O 0 0 353.351 -1.668 10 0 endogenous,world FAAERN O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H]2F)cc1I ZINC000022059318 482548085 /nfs/dbraw/zinc/54/80/85/482548085.db2.gz IPVFGAYTKQKGBM-MNCSTQPFSA-N 0 0 372.090 -1.270 10 0 in-vitro FAAERN CC1(C)O[C@H]2[C@@H]3O[C@](C)(CO)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1 ZINC000022061272 220376090 /nfs/dbraw/zinc/37/60/90/220376090.db2.gz RWNDWLAEFHRSEG-VZSYODPGSA-N 0 0 355.365 -1.423 10 0 in-vitro FAAERN CC1(C)O[C@H]2[C@@H]3O[C@@](C)(CO)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1 ZINC000022061274 482548935 /nfs/dbraw/zinc/54/89/35/482548935.db2.gz RWNDWLAEFHRSEG-FBHFSLSBSA-N 0 0 355.365 -1.423 10 0 in-vitro FAAERN OCCOCCNc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000028218630 132374264 /nfs/dbraw/zinc/37/42/64/132374264.db2.gz BDERUSGNDRZNCU-UHFFFAOYSA-N 0 0 354.411 -1.034 10 0 FAAERN [NH3+]CCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000028571387 210243447 /nfs/dbraw/zinc/24/34/47/210243447.db2.gz CNGOEHJCLVCJHN-SRVKXCTJSA-N 0 0 372.422 -1.132 10 0 FAAERN Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCOCC2)[C@@H](O)[C@H]1O ZINC000031576441 220639708 /nfs/dbraw/zinc/63/97/08/220639708.db2.gz JTFIVVXISJENJT-AEISUSGSSA-N 0 0 350.335 -2.114 10 0 FAAERN C[C@@H]([NH3+])C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000032010899 208024377 /nfs/dbraw/zinc/02/43/77/208024377.db2.gz LEEINPKXKQPCMH-ZPLCTNMYSA-N 0 0 358.307 -3.928 10 0 FAAERN C[C@H]([NH3+])C(=O)N(C)[C@@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000032010917 208023191 /nfs/dbraw/zinc/02/31/91/208023191.db2.gz FUFUAMIZVBMFET-VSMRLUPASA-N 0 0 372.334 -3.585 10 0 FAAERN CC(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000033902419 208100339 /nfs/dbraw/zinc/10/03/39/208100339.db2.gz XVXXBJKZJDPHAU-ZHSDAYTOSA-N 0 0 370.318 -1.299 10 0 in-vitro FAAERN Cn1cnc2c1c(=O)n(Cn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C ZINC000034090877 220752909 /nfs/dbraw/zinc/75/29/09/220752909.db2.gz JQLBZHMVLVGVBB-UHFFFAOYSA-N 0 0 372.345 -2.313 10 0 in-vitro FAAERN NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](C=CC[P@@](=O)([O-])O)C(=O)[O-] ZINC000034215824 483285154 /nfs/dbraw/zinc/28/51/54/483285154.db2.gz BLNRPHBKOMCMBX-ABXVWLFBSA-N 0 0 351.300 -2.120 10 0 in-vitro FAAERN CC(C)[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)[O-] ZINC000034874205 206811626 /nfs/dbraw/zinc/81/16/26/206811626.db2.gz JCCZVXUKWRUTCI-BJDJZHNGSA-N 0 0 372.422 -2.054 10 0 FAAERN CP(C)(=O)OC[C@H]1O[C@@H](n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O ZINC000035564991 482562927 /nfs/dbraw/zinc/56/29/27/482562927.db2.gz KTSQYQKYOUGKNO-LEIICMHDSA-N 0 0 359.279 -1.125 10 0 FAAERN CP(C)(=O)OC[C@@H]1O[C@@H](n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O ZINC000035564992 482562686 /nfs/dbraw/zinc/56/26/86/482562686.db2.gz KTSQYQKYOUGKNO-SYKDKJQZSA-N 0 0 359.279 -1.125 10 0 FAAERN CC(C)[C@H](NC=O)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O ZINC000035900202 204999854 /nfs/dbraw/zinc/99/98/54/204999854.db2.gz AYGHYIMPMGWQND-VIFPVBQESA-N 0 0 352.351 -1.010 10 0 in-vitro FAAERN COc1cc(/C=C\CO)cc(OC)c1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000036046229 482562943 /nfs/dbraw/zinc/56/29/43/482562943.db2.gz QJVXKWHHAMZTBY-BLPFXWMFSA-N 0 0 372.370 -1.112 10 0 FAAERN COc1cc(/C=C\CO)cc(OC)c1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000036046230 205001302 /nfs/dbraw/zinc/00/13/02/205001302.db2.gz QJVXKWHHAMZTBY-VLZVAJERSA-N 0 0 372.370 -1.112 10 0 FAAERN C/C(=C/CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O)CO ZINC000036377959 220815830 /nfs/dbraw/zinc/81/58/30/220815830.db2.gz GOSWTRUMMSCNCW-PXZZANDJSA-N 0 0 351.363 -1.212 10 0 FAAERN O=C1NCCN2CCNC(=O)NCCN(CCN1)CCNC(=O)NCC2 ZINC000039179110 205091843 /nfs/dbraw/zinc/09/18/43/205091843.db2.gz 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CSCC[C@H]([NH3+])C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000039823797 208364957 /nfs/dbraw/zinc/36/49/57/208364957.db2.gz QEDGNYFHLXXIDC-GARJFASQSA-N 0 0 374.463 -1.107 10 0 FAAERN C[C@@H](O)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000039832444 483691460 /nfs/dbraw/zinc/69/14/60/483691460.db2.gz WQOHKVRQDLNDIL-YJRXYDGGSA-N 0 0 369.374 -2.311 10 0 FAAERN C[NH2+]C[C@H](O)c1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c(O)c1 ZINC000040165222 571759226 /nfs/dbraw/zinc/75/92/26/571759226.db2.gz BLTFFSZSAZRUSC-FYRJOLOESA-N 0 0 359.331 -2.084 10 0 endogenous,world FAAERN O=C(CCN1C(=O)N[C@H]2CS(=O)(=O)C[C@H]21)N[C@@H]1CCS(=O)(=O)C1 ZINC000040169177 208241317 /nfs/dbraw/zinc/24/13/17/208241317.db2.gz PIBYTWOTCKQICI-KXUCPTDWSA-N 0 0 365.433 -2.129 10 0 FAAERN O=C(CCN1C(=O)N[C@H]2CS(=O)(=O)C[C@H]21)N[C@H]1CCS(=O)(=O)C1 ZINC000040169179 220893740 /nfs/dbraw/zinc/89/37/40/220893740.db2.gz PIBYTWOTCKQICI-LPEHRKFASA-N 0 0 365.433 -2.129 10 0 FAAERN O=C(CCN1C(=O)N[C@H]2CS(=O)(=O)C[C@@H]21)N[C@@H]1CCS(=O)(=O)C1 ZINC000040169181 208241349 /nfs/dbraw/zinc/24/13/49/208241349.db2.gz PIBYTWOTCKQICI-UTLUCORTSA-N 0 0 365.433 -2.129 10 0 FAAERN CC(C)C(=O)Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 ZINC000043771715 482718504 /nfs/dbraw/zinc/71/85/04/482718504.db2.gz YQKASTFTNVIUHM-XLPZGREQSA-N 0 0 353.335 -1.352 10 0 FAAERN Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1I ZINC000044021087 205105454 /nfs/dbraw/zinc/10/54/54/205105454.db2.gz LQQGJDJXUSAEMZ-BYPJNBLXSA-N 0 0 369.115 -1.958 10 0 FAAERN Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1I ZINC000044021090 483068502 /nfs/dbraw/zinc/06/85/02/483068502.db2.gz LQQGJDJXUSAEMZ-FZGKIIIMSA-N 0 0 369.115 -1.958 10 0 in-vitro FAAERN CN1C(=O)CC[C@H]1c1ccc[n+]([C@@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)c1 ZINC000044135809 482570149 /nfs/dbraw/zinc/57/01/49/482570149.db2.gz XWZCZWKUGIQPJD-MMKLUXSESA-O 0 0 353.351 -1.668 10 0 in-vitro FAAERN CN1C(=O)CC[C@H]1c1ccc[n+]([C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)c1 ZINC000044135814 208311100 /nfs/dbraw/zinc/31/11/00/208311100.db2.gz XWZCZWKUGIQPJD-GLEXUSGWSA-O 0 0 353.351 -1.668 10 0 in-vitro FAAERN CN1C(=O)[C@H](O)C[C@H]1c1ccc[n+]([C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)c1 ZINC000044135866 208310320 /nfs/dbraw/zinc/31/03/20/208310320.db2.gz RQZAUCJAFHEEEZ-LXAYBOCESA-O 0 0 369.350 -2.697 10 0 in-vitro FAAERN Nc1nc2c(nc(Br)n2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000048998729 205167121 /nfs/dbraw/zinc/16/71/21/205167121.db2.gz ASUCSHXLTWZYBA-RUVBSYQFSA-N 0 0 362.140 -1.924 10 0 FAAERN Nc1nc2c(c(Br)nn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000049114138 221018637 /nfs/dbraw/zinc/01/86/37/221018637.db2.gz IFDHGJWXTTXQDU-QLAVGKLTSA-N 0 0 362.140 -1.924 10 0 FAAERN C[NH2+]C[C@H](O)c1ccc(O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c(O)c1 ZINC000065740711 221235525 /nfs/dbraw/zinc/23/55/25/221235525.db2.gz BLTFFSZSAZRUSC-CVAJPVHSSA-N 0 0 359.331 -2.084 10 0 in-vitro FAAERN C[NH2+]C[C@@H](O)c1ccc(O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c(O)c1 ZINC000065740714 221235434 /nfs/dbraw/zinc/23/54/34/221235434.db2.gz BLTFFSZSAZRUSC-JNRYOZRZSA-N 0 0 359.331 -2.084 10 0 in-vitro FAAERN C[NH2+]C[C@H](O)c1ccc(O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]2O)c(O)c1 ZINC000065740715 483709080 /nfs/dbraw/zinc/70/90/80/483709080.db2.gz BLTFFSZSAZRUSC-IIFUIVAFSA-N 0 0 359.331 -2.084 10 0 in-vitro FAAERN C[NH2+]C[C@@H](O)c1ccc(O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]2O)c(O)c1 ZINC000065740717 205360761 /nfs/dbraw/zinc/36/07/61/205360761.db2.gz BLTFFSZSAZRUSC-IQNQXRJMSA-N 0 0 359.331 -2.084 10 0 in-vitro FAAERN O=C(N[C@H]1C[NH2+][C@H](C(=O)NCc2nnn[n-]2)C1)c1ccc2c(c1)OCO2 ZINC000067603577 483727441 /nfs/dbraw/zinc/72/74/41/483727441.db2.gz HUJVNRCVGPYPEF-ZJUUUORDSA-N 0 0 359.346 -1.295 10 0 FAAERN CC[C@@H]1C2=CCOC(=O)C2=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000071789782 221376002 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HATBKPOUYSZRBZ-QKZHPOIUSA-N 0 0 358.299 -1.462 10 0 in-vitro FAAERN COC(=O)c1ccc(O)c(O[C@@H]2O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000077291885 483707783 /nfs/dbraw/zinc/70/77/83/483707783.db2.gz LEDWYOZSSVUTIR-QKZHPOIUSA-N 0 0 358.299 -1.462 10 0 in-vitro FAAERN O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)[NH2+]C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000077292906 571206446 /nfs/dbraw/zinc/20/64/46/571206446.db2.gz OUEOJKVGJOCAHT-WVCIDPQESA-N 0 0 366.370 -1.445 10 0 in-vitro FAAERN O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)[NH2+]C[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000077292910 571206520 /nfs/dbraw/zinc/20/65/20/571206520.db2.gz OUEOJKVGJOCAHT-NPCUJANDSA-N 0 0 366.370 -1.445 10 0 in-vitro FAAERN C/C(=C\CNc1nncc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)CO ZINC000077300635 571206717 /nfs/dbraw/zinc/20/67/17/571206717.db2.gz HTHPRLCFWPOOIP-UVNCPRLOSA-N 0 0 351.363 -1.212 10 0 in-vitro FAAERN O=NN1CCC[C@@H]1c1ccc[n+]([C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000077311885 483707971 /nfs/dbraw/zinc/70/79/71/483707971.db2.gz PSNAJRIZSDTBSS-GUDWOMEESA-O 0 0 354.339 -1.143 10 0 in-vitro FAAERN COc1cc(/C=C\CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000090697240 521983557 /nfs/dbraw/zinc/98/35/57/521983557.db2.gz QJVXKWHHAMZTBY-OMGXARMLSA-N 0 0 372.370 -1.112 10 0 FAAERN CN1C[C@H](c2ccc[n+](O[C@@H]3O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c2)CC1=O ZINC000095921706 483691463 /nfs/dbraw/zinc/69/14/63/483691463.db2.gz JUAUIZHHFGGUIU-FMZODGAVSA-O 0 0 369.350 -2.759 10 0 FAAERN CN1C[C@H](c2ccc[n+](O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c2)CC1=O ZINC000095921707 483691641 /nfs/dbraw/zinc/69/16/41/483691641.db2.gz JUAUIZHHFGGUIU-NCDKUQEYSA-O 0 0 369.350 -2.759 10 0 FAAERN COc1cc2ccc(=O)oc2c(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1O ZINC000096321381 205873256 /nfs/dbraw/zinc/87/32/56/205873256.db2.gz CRSFLLTWRCYNNX-PUKDQBJRSA-N 0 0 370.310 -1.314 10 0 FAAERN CC1(C)O[C@@H]2[C@H]3O[C@](C)(CO)O[C@@H]3CO[C@]2(COS(N)(=O)=O)O1 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