O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1I ZINC000000537850 52/84/75/482528475 XQFRJNBWHJMXHO-VQVTYTSYSA-N -1 354.1 FA -1.218 3 Anodyne high FAAAHM O=c1[n-]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1I in-vitro O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1I ZINC000000537850 52/84/63/482528463 XQFRJNBWHJMXHO-VQVTYTSYSA-N 0 354.1 FA -1.218 0 Anodyne ref FAAARN O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1I in-vitro C=C[C@@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)OCC[C@]21O ZINC000001531588 19/39/63/483193963 HEYZWPRKKUGDCR-GUMJIWCOSA-N 0 374.342 FA -2.477 0 Mild ref FAEARN C=C[C@@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)OCC[C@]21O CC(C)[C@H](N)C(=O)OC[C@@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21 ZINC000001543916 35/96/38/210359638 WPVFJKSGQUFQAP-BDAKNGLRSA-N 1 354.367 FA -1.437 0 Anodyne ref FAAARO CC(C)[C@H]([NH3+])C(=O)OC[C@@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21 fda CC(C)[C@H](N)C(=O)OC[C@@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21 ZINC000001543916 35/96/43/210359643 WPVFJKSGQUFQAP-BDAKNGLRSA-N 0 354.367 FA -1.437 1 Anodyne mid FAAAMN CC(C)[C@H](N)C(=O)OC[C@@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21 fda CC(C)[C@H](N)C(=O)OC[C@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21 ZINC000001995484 52/92/23/482529223 WPVFJKSGQUFQAP-IUCAKERBSA-N 0 354.367 FA -1.437 1 Anodyne mid FAAAMN CC(C)[C@H](N)C(=O)OC[C@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21 fda CC(C)[C@H](N)C(=O)OC[C@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21 ZINC000001995484 52/92/09/482529209 WPVFJKSGQUFQAP-IUCAKERBSA-N 1 354.367 FA -1.437 0 Anodyne ref FAAARO CC(C)[C@H]([NH3+])C(=O)OC[C@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21 fda C=C[C@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)OCC[C@]21O ZINC000002566037 71/70/74/483717074 HEYZWPRKKUGDCR-GNTXERDESA-N 0 374.342 FA -2.477 0 Anodyne ref FAAARN C=C[C@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)OCC[C@]21O O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1I ZINC000003586101 53/08/08/482530808 XQFRJNBWHJMXHO-ACZMJKKPSA-N -1 354.1 FA -1.218 3 Anodyne high FAAAHM O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1I in-vitro O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1I ZINC000003586101 53/07/92/482530792 XQFRJNBWHJMXHO-ACZMJKKPSA-N 0 354.1 FA -1.218 0 Anodyne ref FAAARN O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1I in-vitro COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000003779261 53/28/11/482532811 QJVXKWHHAMZTBY-GCPOEHJPSA-N 0 372.37 FA -1.112 0 Anodyne ref FAAARN COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O in-vitro biogenic O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I ZINC000003834173 70/78/82/482707882 XQFRJNBWHJMXHO-RRKCRQDMSA-N -1 354.1 FA -1.218 3 Anodyne high FAAAHM O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I world biogenic O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I ZINC000003834173 70/78/81/482707881 XQFRJNBWHJMXHO-RRKCRQDMSA-N 0 354.1 FA -1.218 0 Anodyne ref FAAARN O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I world biogenic Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O ZINC000003927870 53/25/06/482532506 GIUYCYHIANZCFB-FJFJXFQQSA-N -1 365.214 FA -1.724 2 Anodyne low FAAALM Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@@H]1O fda Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O ZINC000003927870 53/25/01/482532501 GIUYCYHIANZCFB-FJFJXFQQSA-N -1 365.214 FA -1.724 2 Anodyne low FAAALM Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@@H]1O fda Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O ZINC000003927870 53/24/89/482532489 GIUYCYHIANZCFB-FJFJXFQQSA-N -2 365.214 FA -1.724 0 Anodyne ref FAAARL Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O fda COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000004082214 53/24/73/482532473 SGTCGCCQZOUMJJ-YMILTQATSA-N 0 354.311 FA -1.02 0 Anodyne ref FAAARN COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O in-vitro biogenic CC(C)C[C@H](NC(=O)[C@@H]1O[C@H]1C(=O)O)C(=O)NCCCCNC(=N)N ZINC000004095645 50/83/74/210508374 LTLYEAJONXGNFG-HBNTYKKESA-N 0 357.411 FA -1.251 0 Anodyne ref FAAARN CC(C)C[C@H](NC(=O)[C@@H]1O[C@H]1C(=O)[O-])C(=O)NCCCCNC(N)=[NH2+] aggregator in-vivo NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1 ZINC000004096261 52/02/43/483520243 XNSAINXGIQZQOO-SRVKXCTJSA-N 1 362.39 FA -1.808 2 Anodyne low FAAALO NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1CCC(=O)N1 world NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1 ZINC000004096261 52/02/41/483520241 XNSAINXGIQZQOO-SRVKXCTJSA-N 1 362.39 FA -1.808 2 Anodyne low FAAALO NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1CCC(=O)N1 world NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1 ZINC000004096261 52/02/38/483520238 XNSAINXGIQZQOO-SRVKXCTJSA-N 0 362.39 FA -1.808 1 Anodyne mid FAAAMN NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 world NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1 ZINC000004096261 52/02/33/483520233 XNSAINXGIQZQOO-SRVKXCTJSA-N 0 362.39 FA -1.808 0 Anodyne ref FAAARN NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1 world COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1O ZINC000004097981 12/11/96/204121196 CRSFLLTWRCYNNX-YJDQBUFVSA-N -1 370.31 FA -1.314 1 Anodyne mid FAABMM COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1[O-] in-vitro COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1O ZINC000004097981 12/11/92/204121192 CRSFLLTWRCYNNX-YJDQBUFVSA-N 0 370.31 FA -1.314 0 Anodyne ref FAABRN COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1O in-vitro C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@]21O ZINC000004098354 13/16/52/483131652 HEYZWPRKKUGDCR-QBXMEVCASA-N 0 374.342 FA -2.477 0 Mild ref FAEARN C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@]21O in-vitro biogenic 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 ZINC000004102166 53/21/61/482532161 ZJDOESGVOWAULF-OGJQONSISA-N -1 374.342 FA -2.317 0 Anodyne ref FAAARM 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 in-vitro biogenic CC(C)C[C@H](NC(=O)[C@H]1O[C@H]1C(=O)O)C(=O)NCCCCNC(=N)N ZINC000004475165 53/28/41/482532841 LTLYEAJONXGNFG-GARJFASQSA-N 0 357.411 FA -1.251 0 Anodyne ref FAAARN CC(C)C[C@H](NC(=O)[C@H]1O[C@H]1C(=O)[O-])C(=O)NCCCCNC(N)=[NH2+] aggregator O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1I ZINC000005223557 70/43/81/482704381 XQFRJNBWHJMXHO-XVMARJQXSA-N -1 354.1 FA -1.218 3 Anodyne high FAAAHM O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1I in-man biogenic O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1I ZINC000005223557 70/43/71/482704371 XQFRJNBWHJMXHO-XVMARJQXSA-N 0 354.1 FA -1.218 0 Anodyne ref FAAARN O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1I in-man biogenic CC(C)[C@@H](N)C(=O)OC[C@@H](CO)OCn1cnc2c(=O)nc(N)[nH]c21 ZINC000011616800 32/19/05/571321905 WPVFJKSGQUFQAP-RKDXNWHRSA-N 0 354.367 FA -1.437 1 Anodyne mid FAAAMN CC(C)[C@@H](N)C(=O)OC[C@@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21 CC(C)[C@@H](N)C(=O)OC[C@@H](CO)OCn1cnc2c(=O)nc(N)[nH]c21 ZINC000011616800 32/19/04/571321904 WPVFJKSGQUFQAP-RKDXNWHRSA-N 1 354.367 FA -1.437 0 Anodyne ref FAAARO CC(C)[C@@H]([NH3+])C(=O)OC[C@@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21 CC(C)[C@@H](N)C(=O)OC[C@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21 ZINC000011616801 31/50/74/207315074 WPVFJKSGQUFQAP-DTWKUNHWSA-N 0 354.367 FA -1.437 1 Anodyne mid FAAAMN CC(C)[C@@H](N)C(=O)OC[C@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21 CC(C)[C@@H](N)C(=O)OC[C@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21 ZINC000011616801 31/50/70/207315070 WPVFJKSGQUFQAP-DTWKUNHWSA-N 1 354.367 FA -1.437 0 Anodyne ref FAAARO CC(C)[C@@H]([NH3+])C(=O)OC[C@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21 CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCNC(=N)N ZINC000013493525 03/59/56/211035956 LTLYEAJONXGNFG-DCAQKATOSA-N 0 357.411 FA -1.251 0 Anodyne ref FAAARN CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)[O-])C(=O)NCCCCNC(N)=[NH2+] aggregator in-vitro CC(C)C[C@H](NC(=O)[C@@H]1O[C@@H]1C(=O)O)C(=O)NCCCCNC(=N)N ZINC000013719523 57/54/76/482575476 LTLYEAJONXGNFG-AXFHLTTASA-N 0 357.411 FA -1.251 0 Anodyne ref FAAARN CC(C)C[C@H](NC(=O)[C@@H]1O[C@@H]1C(=O)[O-])C(=O)NCCCCNC(N)=[NH2+] aggregator O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1I ZINC000027654519 19/82/10/483198210 XQFRJNBWHJMXHO-QYNIQEEDSA-N -1 354.1 FA -1.218 3 Anodyne high FAAAHM O=c1[n-]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1I in-vitro O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1I ZINC000027654519 19/82/00/483198200 XQFRJNBWHJMXHO-QYNIQEEDSA-N 0 354.1 FA -1.218 0 Anodyne ref FAAARN O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1I in-vitro Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O ZINC000033902473 90/25/87/482902587 GIUYCYHIANZCFB-UUOKFMHZSA-N -1 365.214 FA -1.724 2 Anodyne low FAAALM Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O in-vitro Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O ZINC000033902473 90/25/79/482902579 GIUYCYHIANZCFB-UUOKFMHZSA-N -1 365.214 FA -1.724 2 Anodyne low FAAALM Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O in-vitro Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O ZINC000033902473 90/25/64/482902564 GIUYCYHIANZCFB-UUOKFMHZSA-N -2 365.214 FA -1.724 0 Anodyne ref FAAARL Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O in-vitro Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O ZINC000064479802 34/05/05/483340505 GIUYCYHIANZCFB-GFRUICAKSA-N -1 365.214 FA -1.724 2 Anodyne low FAAALM Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@H](O)[C@@H]1O in-vitro Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O ZINC000064479802 34/05/02/483340502 GIUYCYHIANZCFB-GFRUICAKSA-N -1 365.214 FA -1.724 2 Anodyne low FAAALM Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@H](O)[C@@H]1O in-vitro Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O ZINC000064479802 34/04/96/483340496 GIUYCYHIANZCFB-GFRUICAKSA-N -2 365.214 FA -1.724 0 Anodyne ref FAAARL Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O in-vitro Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@H]1O ZINC000080452830 55/32/35/527553235 GIUYCYHIANZCFB-FTWQFJAYSA-N -1 365.214 FA -1.724 2 Anodyne low FAABLM Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@H](O)[C@H]1O in-vitro Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@H]1O ZINC000080452830 55/32/31/527553231 GIUYCYHIANZCFB-FTWQFJAYSA-N -1 365.214 FA -1.724 2 Anodyne low FAABLM Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@H](O)[C@H]1O in-vitro Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@H]1O ZINC000080452830 55/32/15/527553215 GIUYCYHIANZCFB-FTWQFJAYSA-N -2 365.214 FA -1.724 0 Anodyne ref FAABRL Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@H]1O in-vitro 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 ZINC000085643888 41/67/27/574416727 ZJDOESGVOWAULF-OVTVVCSCSA-N -1 374.342 FA -2.317 0 Anodyne ref FAABRM 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 in-man endogenous C=C[C@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)OCC[C@@]21O ZINC000257433456 69/13/83/482691383 HEYZWPRKKUGDCR-XDOGBQISSA-N 0 374.342 FA -2.477 0 Mild ref FAEARN C=C[C@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)OCC[C@@]21O C=C[C@@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)OCC[C@@]21O ZINC000257433457 69/10/68/482691068 HEYZWPRKKUGDCR-ZQICAQIBSA-N 0 374.342 FA -2.477 0 Mild ref FAEARN C=C[C@@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)OCC[C@@]21O 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 ZINC000257771259 86/11/20/571861120 ZJDOESGVOWAULF-CYEPTXPBSA-N -1 374.342 FA -2.317 0 Anodyne ref FAABRM 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 in-man endogenous 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 ZINC000257771260 86/09/35/571860935 ZJDOESGVOWAULF-KBBHXQHDSA-N -1 374.342 FA -2.317 0 Anodyne ref FAABRM 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 in-man endogenous 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 ZINC000257771261 86/10/40/571861040 ZJDOESGVOWAULF-RGPVNXSMSA-N -1 374.342 FA -2.317 0 Anodyne ref FAABRM 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 in-man endogenous