smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N[C@H]1[C@H](O)C[C@](O)(C(=O)[O-])O[C@@H]1[C@H](O)[C@H](O)COC(C)=O ZINC000001529830 560181112 /nfs/dbraw/zinc/18/11/12/560181112.db2.gz NYWZBRWKDRMPAS-ZESFRMGKSA-N -1 0 351.308 -3.301 1 0 in-vitro FAAFRM O=C([O-])[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)C[C@@H]1O ZINC000001704285 210365732 /nfs/dbraw/zinc/36/57/32/210365732.db2.gz BWDXUTXDYPZYSA-JKUQZMGJSA-N -1 0 368.083 -1.126 1 0 FAAFRM CC(=O)N[C@H]1[C@H]([C@H](O)[C@@H](O)CO)O[C@](O)(C(=O)[O-])C[C@@H]1OC(C)=O ZINC000004096283 571685151 /nfs/dbraw/zinc/68/51/51/571685151.db2.gz LVBIMVQYUKOENY-XVWCXGGPSA-N -1 0 351.308 -3.301 1 0 endogenous,in-man FAAFRM CC(=O)N[C@H]1[C@H]([C@H](O)[C@@H](O)COC(C)=O)O[C@](O)(C(=O)[O-])C[C@@H]1O ZINC000004096287 560193988 /nfs/dbraw/zinc/19/39/88/560193988.db2.gz NYWZBRWKDRMPAS-XVWCXGGPSA-N -1 0 351.308 -3.301 1 0 in-vitro FAAFRM [NH3+][C@H](CCOCCP(=O)([O-])CCOCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000005501821 204212096 /nfs/dbraw/zinc/21/20/96/204212096.db2.gz YFAZENOPUOGDST-NXEZZACHSA-N -1 0 356.312 -1.106 1 0 FAAFRM C[C@H]1CC[C@H]2C(C(=O)[O-])=CO[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]21 ZINC000006037683 207125902 /nfs/dbraw/zinc/12/59/02/207125902.db2.gz DSXFHNSGLYXPNG-MDIWZKTHSA-N -1 0 360.359 -1.210 1 0 FAAFRM CC(=O)OC[C@H]1O[C@H](n2ncc(=O)[n-]c2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000011677473 207318351 /nfs/dbraw/zinc/31/83/51/207318351.db2.gz QQOBRRFOVWGIMD-XEZLXBQYSA-N -1 0 371.302 -1.745 1 0 FAAFRM O=C([O-])C1=CO[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]2C(CO)=CC[C@@H]12 ZINC000012153632 574412965 /nfs/dbraw/zinc/41/29/65/574412965.db2.gz ZJDOESGVOWAULF-ZHVUXMFSSA-N -1 0 374.342 -2.318 1 0 endogenous,in-man FAAFRM O=C([O-])C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]2C(CO)=CC[C@@H]12 ZINC000012153633 574412958 /nfs/dbraw/zinc/41/29/58/574412958.db2.gz ZJDOESGVOWAULF-AMMIBZLWSA-N -1 0 374.342 -2.318 1 0 endogenous,in-man FAAFRM O=C([O-])C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]2C(CO)=CC[C@@H]12 ZINC000012153634 574412963 /nfs/dbraw/zinc/41/29/63/574412963.db2.gz ZJDOESGVOWAULF-ZZYPBRENSA-N -1 0 374.342 -2.318 1 0 endogenous,in-man FAAFRM O=C([O-])C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]2C(CO)=CC[C@@H]12 ZINC000012153635 574412962 /nfs/dbraw/zinc/41/29/62/574412962.db2.gz ZJDOESGVOWAULF-BFDKOFCNSA-N -1 0 374.342 -2.318 1 0 endogenous,in-man FAAFRM COc1cc([C@@H](O)CO)ccc1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O ZINC000012493995 571693940 /nfs/dbraw/zinc/69/39/40/571693940.db2.gz VMWCOZPKGQMCRO-GBCPJWSZSA-N -1 0 360.315 -2.008 1 0 endogenous,in-man FAAFRM COc1cc([C@H](O)CO)ccc1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O ZINC000012494000 220001135 /nfs/dbraw/zinc/00/11/35/220001135.db2.gz VMWCOZPKGQMCRO-USYLQRRISA-N -1 0 360.315 -2.008 1 0 endogenous,in-man FAAFRM CC(=O)N[C@H]1[C@H]([C@@H](O)[C@@H](O)CO)O[C@](O)(C(=O)[O-])C[C@@H]1OC(C)=O ZINC000012494381 571694304 /nfs/dbraw/zinc/69/43/04/571694304.db2.gz LVBIMVQYUKOENY-SELNBJNFSA-N -1 0 351.308 -3.301 1 0 endogenous,in-man FAAFRM CN1C(=O)[C@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]1c1cccnc1 ZINC000012494987 207383265 /nfs/dbraw/zinc/38/32/65/207383265.db2.gz WALNNKZUGHYSCT-YNESOLSOSA-N -1 0 368.342 -1.738 1 0 endogenous,world FAAFRM CC1(C)O[C@H]2[C@@H]3OC(C)(C)OC[C@@H]3O[C@@]2(C(=O)[N-]S(N)(=O)=O)O1 ZINC000013488105 581091413 /nfs/dbraw/zinc/09/14/13/581091413.db2.gz GBQAIAULXOPTMN-FLNNQWSLSA-N -1 0 352.365 -1.296 1 0 FAAFRM CC1(C)O[C@H]2[C@@H]3OC(C)(C)O[C@@H]3O[C@@H](C(=O)[N-]S(N)(=O)=O)[C@H]2O1 ZINC000013488110 220069635 /nfs/dbraw/zinc/06/96/35/220069635.db2.gz CMVQPMHZZYWANS-PLAGJLMLSA-N -1 0 352.365 -1.297 1 0 FAAFRM CC(=O)N[C@@H]1[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)[O-])[C@H](O)[C@@H](CO)O[C@@H]1O ZINC000013545200 560219492 /nfs/dbraw/zinc/21/94/92/560219492.db2.gz ICMUIFDBEVJCQA-GFBFODDVSA-N -1 0 364.351 -3.076 1 0 in-vitro FAAFRM [NH3+][C@H](CCCC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CO)CS[C@@H]12)C(=O)[O-] ZINC000013552083 560219920 /nfs/dbraw/zinc/21/99/20/560219920.db2.gz XWCFYHBHOFBVIV-GMEUVTARSA-N -1 0 373.387 -1.701 1 0 in-vitro FAAFRM Cc1cn(C[C@H](O)[C@H](O)COCOC[P@@](=O)([O-])O)c(=O)[nH]c1=O ZINC000013558086 220073377 /nfs/dbraw/zinc/07/33/77/220073377.db2.gz ONBGJWYQPLRMJF-DTWKUNHWSA-N -1 0 354.252 -2.307 1 0 FAAFRM NS(=O)(=O)[N-]C(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O ZINC000013673333 220082264 /nfs/dbraw/zinc/08/22/64/220082264.db2.gz RZQLULXVZJYHAJ-SHYZEUOFSA-N -1 0 350.309 -2.885 1 0 FAAFRM [NH3+][C@H](CCC(=O)N[C@@H](CSCCO)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000013673704 220083345 /nfs/dbraw/zinc/08/33/45/220083345.db2.gz UUZCUSQQEJSIHR-SFYZADRCSA-N -1 0 351.381 -2.410 1 0 FAAFRM [NH3+][C@@H](Cn1ccc(=O)n(Cc2ccc(S(=O)(=O)[O-])cc2)c1=O)C(=O)[O-] ZINC000013686103 211049338 /nfs/dbraw/zinc/04/93/38/211049338.db2.gz GLDOLXHQGHKSAD-NSHDSACASA-N -1 0 369.355 -1.283 1 0 FAAFRM [NH3+][C@@H](CCC(=O)N[C@@H](CSC(=O)NO)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000013814497 220096120 /nfs/dbraw/zinc/09/61/20/220096120.db2.gz NGLIRLVZDIZCEF-WDSKDSINSA-N -1 0 366.352 -2.304 1 0 FAAFRM CC(C)C[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NC[P@@](=O)([O-])O ZINC000013817886 220097092 /nfs/dbraw/zinc/09/70/92/220097092.db2.gz BMRQSKYAPLJFKP-IUCAKERBSA-N -1 0 353.312 -1.039 1 0 FAAFRM CC(C)CO[N-]C(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000013861533 220098459 /nfs/dbraw/zinc/09/84/59/220098459.db2.gz GCWNBWOAXTZZMS-AEISUSGSSA-N -1 0 352.351 -1.269 1 0 FAAFRM O=C([O-])[C@@H]1Cc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(O)cc2N1 ZINC000014950214 571728608 /nfs/dbraw/zinc/72/86/08/571728608.db2.gz PXMFPPFHRQZIHO-WMOSFUDJSA-N -1 0 357.315 -2.008 1 0 endogenous,in-man FAAFRM O=C([O-])[C@@H]1Cc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(O)cc2N1 ZINC000014950217 571728459 /nfs/dbraw/zinc/72/84/59/571728459.db2.gz PXMFPPFHRQZIHO-NWMMJSPNSA-N -1 0 357.315 -2.008 1 0 endogenous,in-man FAAFRM O=C([O-])[C@@H]1Cc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(O)cc2N1 ZINC000014950220 571728602 /nfs/dbraw/zinc/72/86/02/571728602.db2.gz PXMFPPFHRQZIHO-SFRQXPGDSA-N -1 0 357.315 -2.008 1 0 endogenous,in-man FAAFRM O=C([O-])[C@@H]1Cc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(O)cc2N1 ZINC000014950223 571728395 /nfs/dbraw/zinc/72/83/95/571728395.db2.gz PXMFPPFHRQZIHO-VIBOWWPWSA-N -1 0 357.315 -2.008 1 0 endogenous,in-man FAAFRM C[C@@H]1CC[C@H]2C(C(=O)[O-])=CO[C@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]12 ZINC000014962068 571729039 /nfs/dbraw/zinc/72/90/39/571729039.db2.gz DSXFHNSGLYXPNG-CYUBNVNZSA-N -1 0 360.359 -1.210 1 0 endogenous,in-man FAAFRM C[C@H]1CC[C@H]2C(C(=O)[O-])=CO[C@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]21 ZINC000014962072 571729054 /nfs/dbraw/zinc/72/90/54/571729054.db2.gz DSXFHNSGLYXPNG-AJOFHYBBSA-N -1 0 360.359 -1.210 1 0 endogenous,in-man FAAFRM C[C@@H]1CC[C@@H]2C(C(=O)[O-])=CO[C@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]12 ZINC000014962076 571729174 /nfs/dbraw/zinc/72/91/74/571729174.db2.gz DSXFHNSGLYXPNG-ULFHXLPMSA-N -1 0 360.359 -1.210 1 0 endogenous,in-man FAAFRM C[C@H]1CC[C@@H]2C(C(=O)[O-])=CO[C@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]12 ZINC000014962080 571729143 /nfs/dbraw/zinc/72/91/43/571729143.db2.gz DSXFHNSGLYXPNG-RQWRWPGSSA-N -1 0 360.359 -1.210 1 0 endogenous,in-man FAAFRM COC(=O)/C=C1/C(=O)N2[C@H]1S(=O)(=O)[C@@](C)(COC(C)=O)[C@@H]2C(=O)[O-] ZINC000026164630 211441453 /nfs/dbraw/zinc/44/14/53/211441453.db2.gz CCZZGYOJQSVVMQ-LUIPJHBKSA-N -1 0 361.328 -1.543 1 0 FAAFRM C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CN(CC(N)=O)CC(N)=O)S[C@H]12 ZINC000027420680 211464117 /nfs/dbraw/zinc/46/41/17/211464117.db2.gz ZDEZEJRJAHUZIW-DWMBHJLNSA-N -1 0 358.376 -2.533 1 0 FAAFRM C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c1ncnc2N[P@](N)(=O)[O-] ZINC000033816091 208100855 /nfs/dbraw/zinc/10/08/55/208100855.db2.gz FKFDVRXSTRAHFQ-YRKGHMEHSA-N -1 0 360.267 -1.701 1 0 FAAFRM O=C([O-])CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)CNC1=O ZINC000034506251 208105164 /nfs/dbraw/zinc/10/51/64/208105164.db2.gz HCPCZMCZJYSIAJ-GUBZILKMSA-N -1 0 370.362 -3.066 1 0 FAAFRM Nc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000039096464 208208931 /nfs/dbraw/zinc/20/89/31/208208931.db2.gz DLVPCDPLJVTXDE-VXPJVLCTSA-N -1 0 369.290 -2.661 1 0 FAAFRM CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000040410337 211744824 /nfs/dbraw/zinc/74/48/24/211744824.db2.gz HPQBUPGLRXIKEL-DCAQKATOSA-N -1 0 372.378 -2.691 1 0 in-vivo FAAFRM C[C@H]1O[C@@H](n2c(NCC[P@@](=O)([O-])O)nc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000040412683 208253736 /nfs/dbraw/zinc/25/37/36/208253736.db2.gz OWKDQAWLQICRLN-IOSLPCCCSA-N -1 0 374.294 -1.363 1 0 FAAFRM O=C([O-])COc1c2c(cc3c1C(=O)N[C@@H]1C3=C[C@H](O)[C@@H](O)[C@H]1O)OCO2 ZINC000040424184 205070891 /nfs/dbraw/zinc/07/08/91/205070891.db2.gz BXGYMQSYSGYJBH-LDICSKNTSA-N -1 0 365.294 -1.530 1 0 FAAFRM CCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](OC)(C(=O)[O-])C[C@@H]1O ZINC000040430054 205070043 /nfs/dbraw/zinc/07/00/43/205070043.db2.gz CIRHSRRVTGMXJP-BTIXGSHYSA-N -1 0 365.379 -2.047 1 0 FAAFRM CCOC(=O)C1=CNNN1C[C@@]1(C)[C@H](C(=O)[O-])[C@H]2C(=O)C[C@@H]2S1(=O)=O ZINC000040817965 208271296 /nfs/dbraw/zinc/27/12/96/208271296.db2.gz XTFXRVCZCOTRIC-RMIALFOJSA-N -1 0 373.387 -1.439 1 0 FAAFRM CO[C@@]1(C(=O)[O-])C[C@H](O)[C@@H](NC(=O)C(C)C)[C@H]([C@H](O)[C@H](O)CO)O1 ZINC000040973834 211765913 /nfs/dbraw/zinc/76/59/13/211765913.db2.gz ZXJDQYKVGOJZAM-DYGUYAMTSA-N -1 0 351.352 -2.582 1 0 FAAFRM [NH3+][C@@H](CO)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CO)C(=O)[O-] ZINC000045385160 208332197 /nfs/dbraw/zinc/33/21/97/208332197.db2.gz VFOCEGZEPMCSOU-AVGNSLFASA-N -1 0 351.359 -2.179 1 0 FAAFRM O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])C(F)F)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000048998762 221015903 /nfs/dbraw/zinc/01/59/03/221015903.db2.gz PPKRKWZOBCAVTL-XVFCMESISA-N -1 0 358.190 -1.420 1 0 FAAFRM Nc1ccn([C@H]2O[C@H](CO[P@](=O)([O-])C(F)F)[C@@H](O)[C@H]2O)c(=O)n1 ZINC000048999546 221016187 /nfs/dbraw/zinc/01/61/87/221016187.db2.gz PIVFUIVIPWEJSQ-JBBNEOJLSA-N -1 0 357.206 -1.131 1 0 FAAFRM CC(C)CO[N-]C(=O)[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000049018780 205167516 /nfs/dbraw/zinc/16/75/16/205167516.db2.gz GCWNBWOAXTZZMS-JIXVBMEVSA-N -1 0 352.351 -1.269 1 0 FAAFRM COc1cc(C(=O)[O-])cc(OC)c1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000059588342 291019608 /nfs/dbraw/zinc/01/96/08/291019608.db2.gz BLKMDORKRDACEI-BJIWRROBSA-N -1 0 360.315 -1.419 1 0 biogenic,in-vitro FAAFRM COc1ccc(CCC(=O)[O-])cc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000059588646 291019747 /nfs/dbraw/zinc/01/97/47/291019747.db2.gz XZQAWTALZWSELU-JZYAIQKZSA-N -1 0 358.343 -1.109 1 0 biogenic,in-vitro FAAFRM CC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](C)C(=O)[O-] ZINC000064417035 221146143 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