COc1ccc(OC)c([C@H](O)CNC(=O)CN)c1 ZINC000000000507 29/79/39/351297939 PTKSEFOSCHHMPD-SNVBAGLBSA-N 0 254.286 CB -0.188 3 Anodyne high CBAAHN COc1ccc(OC)c([C@H](O)CNC(=O)CN)c1 fda COc1ccc(OC)c([C@H](O)CNC(=O)CN)c1 ZINC000000000507 29/79/31/351297931 PTKSEFOSCHHMPD-SNVBAGLBSA-N 1 254.286 CB -0.188 0 Anodyne ref CBAARO COc1ccc(OC)c([C@H](O)CNC(=O)C[NH3+])c1 fda O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1C(F)(F)F ZINC000000002219 29/79/54/351297954 VSQQQLOSPVPRAZ-VQVTYTSYSA-N -1 296.201 CB -0.804 3 Anodyne high CBAAHM O=c1[n-]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1C(F)(F)F in-vitro biogenic O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1C(F)(F)F ZINC000000002219 29/79/50/351297950 VSQQQLOSPVPRAZ-VQVTYTSYSA-N 0 296.201 CB -0.804 0 Anodyne ref CBAARN O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1C(F)(F)F in-vitro biogenic Nc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO)O1 ZINC000000039105 29/84/10/351298410 OLXZPDWKRNYJJZ-VQVTYTSYSA-N 0 251.246 CB -0.951 0 Anodyne ref CBAARN Nc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO)O1 in-vitro COc1ccc(OC)c([C@@H](O)CNC(=O)CN)c1 ZINC000000403079 30/02/84/351300284 PTKSEFOSCHHMPD-JTQLQIEISA-N 0 254.286 CB -0.188 3 Anodyne high CBAAHN COc1ccc(OC)c([C@@H](O)CNC(=O)CN)c1 fda COc1ccc(OC)c([C@@H](O)CNC(=O)CN)c1 ZINC000000403079 30/02/82/351300282 PTKSEFOSCHHMPD-JTQLQIEISA-N 1 254.286 CB -0.188 0 Anodyne ref CBAARO COc1ccc(OC)c([C@@H](O)CNC(=O)C[NH3+])c1 fda NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O ZINC000000896569 28/75/49/295287549 JZUFKLXOESDKRF-UHFFFAOYSA-N 0 297.745 CB -0.351 0 Anodyne ref CBAARN NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O fda Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 ZINC000001081581 41/11/64/574411164 OLXZPDWKRNYJJZ-RRKCRQDMSA-N 0 251.246 CB -0.951 0 Anodyne ref CBAARN Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 in-man endogenous Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O ZINC000001319796 30/25/00/351302500 OFEZSBMBBKLLBJ-BAJZRUMYSA-N 0 251.246 CB -0.951 0 Anodyne ref CBAARN Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O investigational biogenic O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O ZINC000001531009 30/37/28/351303728 IIDJRNMFWXDHID-UHFFFAOYSA-N -4 283.113 CB -0.374 3 Anodyne high CBAAHL O=P([O-])([O-])C(O)(Cc1cccnc1)P(=O)([O-])[O-] fda O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O ZINC000001531009 30/37/25/351303725 IIDJRNMFWXDHID-UHFFFAOYSA-N -2 283.113 CB -0.374 2 Anodyne low CBAALL O=P([O-])(O)C(O)(Cc1cccnc1)[P@](=O)([O-])O fda O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O ZINC000001531009 30/37/17/351303717 IIDJRNMFWXDHID-UHFFFAOYSA-N -2 283.113 CB -0.374 2 Anodyne low CBAALL O=P([O-])(O)C(O)(Cc1cccnc1)[P@@](=O)([O-])O fda COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)CC(=O)O ZINC000001532129 30/42/03/351304203 IAOZJIPTCAWIRG-GHMZBOCLSA-N -1 294.307 CB -0.311 3 Anodyne high CBAAHM COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)CC(=O)[O-] in-man biogenic COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)CC(=O)O ZINC000001532129 30/42/00/351304200 IAOZJIPTCAWIRG-GHMZBOCLSA-N 0 294.307 CB -0.311 0 Anodyne ref CBAARN COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]([NH3+])CC(=O)[O-] in-man biogenic COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)CC(=O)O ZINC000001532130 30/38/81/351303881 IAOZJIPTCAWIRG-MNOVXSKESA-N -1 294.307 CB -0.311 3 Anodyne high CBAAHM COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)CC(=O)[O-] in-man biogenic COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)CC(=O)O ZINC000001532130 30/38/70/351303870 IAOZJIPTCAWIRG-MNOVXSKESA-N 0 294.307 CB -0.311 0 Anodyne ref CBAARN COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]([NH3+])CC(=O)[O-] in-man biogenic COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O ZINC000001532131 25/64/00/291256400 IAOZJIPTCAWIRG-WDEREUQCSA-N -1 294.307 CB -0.311 3 Anodyne high CBAAHM COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)[O-] in-man biogenic COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O ZINC000001532131 25/63/95/291256395 IAOZJIPTCAWIRG-WDEREUQCSA-N 0 294.307 CB -0.311 0 Anodyne ref CBAARN COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CC(=O)[O-] in-man biogenic COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O ZINC000001532132 30/39/66/351303966 IAOZJIPTCAWIRG-QWRGUYRKSA-N -1 294.307 CB -0.311 3 Anodyne high CBAAHM COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)[O-] world endogenous COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O ZINC000001532132 30/39/59/351303959 IAOZJIPTCAWIRG-QWRGUYRKSA-N 0 294.307 CB -0.311 0 Anodyne ref CBAARN COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CC(=O)[O-] world endogenous C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O ZINC000001543475 30/40/16/351304016 SGOIRFVFHAKUTI-ZCFIWIBFSA-N -2 287.216 CB -0.051 1 Anodyne mid CBAAML C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)([O-])[O-] fda C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O ZINC000001543475 30/40/13/351304013 SGOIRFVFHAKUTI-ZCFIWIBFSA-N -1 287.216 CB -0.051 1 Anodyne mid CBAAMM C[C@H](Cn1cnc2c(N)ncnc21)OC[P@](=O)([O-])O fda C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O ZINC000001543475 30/40/07/351304007 SGOIRFVFHAKUTI-ZCFIWIBFSA-N -1 287.216 CB -0.051 0 Anodyne ref CBAARM C[C@H](Cn1cnc2c(N)ncnc21)OC[P@@](=O)([O-])O fda Nc1nc(Cl)nc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO)O1 ZINC000001545060 71/26/19/169712619 PTOAARAWEBMLNO-SRQIZXRXSA-N 0 285.691 CB -0.297 0 Anodyne ref CBAARN Nc1nc(Cl)nc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO)O1 Cc1c(C(=O)NCCO)[n+]([O-])c2ccccc2[n+]1[O-] ZINC000001624227 30/51/11/351305111 TURHTASYUMWZCC-UHFFFAOYSA-N 0 263.253 CB -0.863 0 Anodyne ref CBAARN Cc1c(C(=O)NCCO)[n+]([O-])c2ccccc2[n+]1[O-] in-man Nc1nc(Cl)nc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO)O1 ZINC000001686197 30/56/29/351305629 PTOAARAWEBMLNO-JKUQZMGJSA-N 0 285.691 CB -0.297 0 Anodyne ref CBAARN Nc1nc(Cl)nc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO)O1 Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO)O1 ZINC000001842582 30/70/66/351307066 OLXZPDWKRNYJJZ-ACZMJKKPSA-N 0 251.246 CB -0.951 0 Anodyne ref CBAARN Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO)O1 in-vitro C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 ZINC000001854776 52/80/15/299528015 ZSKVGTPCRGIANV-OOZYFLPDSA-N 0 299.352 CB -0.176 0 Anodyne ref CBAARN C[C@H](O)[C@@H]1C(=O)N2C(C(=O)[O-])=C(SCCNC=[NH2+])C[C@H]12 Nc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O ZINC000001997125 36/33/00/295363300 UVSMNLNDYGZFPF-MRVPVSSYSA-N 0 273.248 CB -0.33 0 Anodyne ref CBAARN Nc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O fda N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O ZINC000003645672 75/30/91/372753091 YZQCXOFQZKCETR-UWVGGRQHSA-N -2 280.28 CB -0.399 3 Anodyne high CBAAHL N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] in-man endogenous N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O ZINC000003645672 75/30/78/372753078 YZQCXOFQZKCETR-UWVGGRQHSA-N -1 280.28 CB -0.399 0 Anodyne ref CBAARM [NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] in-man endogenous Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000003779042 31/43/26/351314326 HBOMLICNUCNMMY-XLPZGREQSA-N 0 267.245 CB -0.196 0 Clean ref CBCARN Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O fda Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 ZINC000003798064 91/29/52/169912952 PTOAARAWEBMLNO-KVQBGUIXSA-N 0 285.691 CB -0.297 0 Anodyne ref CBAARN Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 fda C=C1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H](O)[C@H]1CO ZINC000003802690 91/36/85/169913685 QDGZDCVAUDNJFG-FXQIFTODSA-N 0 277.284 CB -0.828 0 Mild ref CBEARN C=C1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H](O)[C@H]1CO fda Nc1nc(Cl)nc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO)O1 ZINC000003830565 31/44/12/351314412 PTOAARAWEBMLNO-ZLUOBGJFSA-N 0 285.691 CB -0.297 0 Anodyne ref CBAARN Nc1nc(Cl)nc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO)O1 C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@@H]12 ZINC000003830926 31/46/66/351314666 ZSKVGTPCRGIANV-ACLDMZEESA-N 0 299.352 CB -0.176 0 Anodyne ref CBAARN C[C@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCCNC=[NH2+])C[C@@H]12 in-vitro Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)[nH]c1=O ZINC000003831618 31/45/99/351314599 HBOMLICNUCNMMY-FXQIFTODSA-N 0 267.245 CB -0.196 0 Clean ref CBCARN Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)[nH]c1=O in-vitro Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)[nH]c1=O ZINC000003831620 31/40/11/351314011 HBOMLICNUCNMMY-CSMHCCOUSA-N 0 267.245 CB -0.196 0 Clean ref CBCARN Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)[nH]c1=O in-vitro O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F ZINC000003842753 31/41/92/351314192 VSQQQLOSPVPRAZ-RRKCRQDMSA-N -1 296.201 CB -0.804 3 Anodyne high CBAAHM O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F fda O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F ZINC000003842753 31/41/90/351314190 VSQQQLOSPVPRAZ-RRKCRQDMSA-N 0 296.201 CB -0.804 0 Anodyne ref CBAARN O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F fda CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1 ZINC000003861379 31/52/51/351315251 HSHGZXNAXBPPDL-HZGVNTEJSA-N 0 272.282 CB -0.869 1 Anodyne mid CBAAMN CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H]([NH3+])[C@H]2SC1 in-vitro CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1 ZINC000003861379 31/52/30/351315230 HSHGZXNAXBPPDL-HZGVNTEJSA-N -1 272.282 CB -0.869 0 Anodyne ref CBAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](N)[C@H]2SC1 in-vitro Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O ZINC000003940470 36/33/31/295363331 UVSMNLNDYGZFPF-QMMMGPOBSA-N 0 273.248 CB -0.33 0 Anodyne ref CBAARN Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O fda Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000003978074 31/52/77/351315277 HBOMLICNUCNMMY-RNJXMRFFSA-N 0 267.245 CB -0.196 0 Clean ref CBCARN Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O in-vitro Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO)O1 ZINC000003978745 31/56/48/351315648 OLXZPDWKRNYJJZ-XVMARJQXSA-N 0 251.246 CB -0.951 0 Anodyne ref CBAARN Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO)O1 in-vitro O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F ZINC000003984032 31/55/73/351315573 VSQQQLOSPVPRAZ-XVMARJQXSA-N -1 296.201 CB -0.804 3 Anodyne high CBAAHM O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F in-man biogenic O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F ZINC000003984032 31/55/71/351315571 VSQQQLOSPVPRAZ-XVMARJQXSA-N 0 296.201 CB -0.804 0 Anodyne ref CBAARN O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F in-man biogenic C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 ZINC000004097225 20/25/74/296202574 ZSKVGTPCRGIANV-ZXFLCMHBSA-N 0 299.352 CB -0.176 0 Anodyne ref CBAARN C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCCNC=[NH2+])C[C@H]12 fda CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@@H]2SC1 ZINC000004294769 31/77/33/351317733 HSHGZXNAXBPPDL-MUWHJKNJSA-N 0 272.282 CB -0.869 1 Anodyne mid CBAAMN CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H]([NH3+])[C@@H]2SC1 in-vitro CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@@H]2SC1 ZINC000004294769 31/77/27/351317727 HSHGZXNAXBPPDL-MUWHJKNJSA-N -1 272.282 CB -0.869 0 Anodyne ref CBAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](N)[C@@H]2SC1 in-vitro CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](N)[C@H]2SC1 ZINC000004294770 31/79/45/351317945 HSHGZXNAXBPPDL-IMTBSYHQSA-N 0 272.282 CB -0.869 1 Anodyne mid CBAAMN CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H]([NH3+])[C@H]2SC1 CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](N)[C@H]2SC1 ZINC000004294770 31/79/42/351317942 HSHGZXNAXBPPDL-IMTBSYHQSA-N -1 272.282 CB -0.869 0 Anodyne ref CBAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](N)[C@H]2SC1 CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](N)[C@@H]2SC1 ZINC000004294771 31/74/59/351317459 HSHGZXNAXBPPDL-RCOVLWMOSA-N 0 272.282 CB -0.869 1 Anodyne mid CBAAMN CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H]([NH3+])[C@@H]2SC1 CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](N)[C@@H]2SC1 ZINC000004294771 31/74/52/351317452 HSHGZXNAXBPPDL-RCOVLWMOSA-N -1 272.282 CB -0.869 0 Anodyne ref CBAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](N)[C@@H]2SC1 Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)C[C@H]1O ZINC000004514131 31/90/62/351319062 OFEZSBMBBKLLBJ-OXOINMOOSA-N 0 251.246 CB -0.951 0 Anodyne ref CBAARN Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)C[C@H]1O in-vitro Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)C[C@@H]1O ZINC000004514134 37/53/21/295375321 OFEZSBMBBKLLBJ-GOZTUDAPSA-N 0 251.246 CB -0.951 0 Anodyne ref CBAARN Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)C[C@@H]1O in-vitro O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1C(F)(F)F ZINC000004529568 31/92/95/351319295 VSQQQLOSPVPRAZ-ACZMJKKPSA-N -1 296.201 CB -0.804 3 Anodyne high CBAAHM O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1C(F)(F)F in-vitro biogenic O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1C(F)(F)F ZINC000004529568 31/92/89/351319289 VSQQQLOSPVPRAZ-ACZMJKKPSA-N 0 296.201 CB -0.804 0 Anodyne ref CBAARN O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1C(F)(F)F in-vitro biogenic N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O ZINC000004534012 75/24/44/372752444 YZQCXOFQZKCETR-ZJUUUORDSA-N -2 280.28 CB -0.399 3 Anodyne high CBAAHL N[C@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] in-man endogenous N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O ZINC000004534012 75/24/20/372752420 YZQCXOFQZKCETR-ZJUUUORDSA-N -1 280.28 CB -0.399 0 Anodyne ref CBAARM [NH3+][C@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] in-man endogenous N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)O ZINC000004534013 47/93/42/303479342 YZQCXOFQZKCETR-NXEZZACHSA-N -2 280.28 CB -0.399 3 Anodyne high CBAAHL N[C@H](CC(=O)[O-])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] in-man endogenous N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)O ZINC000004534013 47/93/41/303479341 YZQCXOFQZKCETR-NXEZZACHSA-N -1 280.28 CB -0.399 0 Anodyne ref CBAARM [NH3+][C@H](CC(=O)[O-])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] in-man endogenous N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)O ZINC000004534014 75/27/77/372752777 YZQCXOFQZKCETR-VHSXEESVSA-N -2 280.28 CB -0.399 3 Anodyne high CBAAHL N[C@@H](CC(=O)[O-])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] in-man endogenous N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)O ZINC000004534014 75/27/68/372752768 YZQCXOFQZKCETR-VHSXEESVSA-N -1 280.28 CB -0.399 0 Anodyne ref CBAARM [NH3+][C@@H](CC(=O)[O-])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] in-man endogenous O=C(CCCCCCCC(=O)NCCO)NCCO ZINC000004538773 32/09/64/351320964 PAHZPHDAJQIETD-UHFFFAOYSA-N 0 274.361 CB -0.066 0 Anodyne ref CBAARN O=C(CCCCCCCC(=O)NCCO)NCCO world C=C1[C@H](CO)[C@@H](O)C[C@H]1n1cnc2c(=O)[nH]c(N)nc21 ZINC000005157450 07/16/30/170071630 QDGZDCVAUDNJFG-RNJXMRFFSA-N 0 277.284 CB -0.828 0 Mild ref CBEARN C=C1[C@H](CO)[C@@H](O)C[C@H]1n1cnc2c(=O)[nH]c(N)nc21 in-vitro C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCC/N=C/N)C[C@H]12 ZINC000005735389 13/54/61/170135461 ZSKVGTPCRGIANV-LKEWCRSYSA-N 0 299.352 CB -0.386 0 Mild ref CBEARN C[C@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCCNC=[NH2+])C[C@H]12 in-vitro metabolite Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@@H]1O ZINC000005941273 15/90/04/170159004 OFEZSBMBBKLLBJ-JFWOZONXSA-N 0 251.246 CB -0.951 0 Anodyne ref CBAARN Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@@H]1O investigational C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@@H]12 ZINC000007997906 52/83/26/299528326 ZSKVGTPCRGIANV-ZKWXMUAHSA-N 0 299.352 CB -0.176 0 Anodyne ref CBAARN C[C@H](O)[C@@H]1C(=O)N2C(C(=O)[O-])=C(SCCNC=[NH2+])C[C@@H]12 Nc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@@H](CO)O1 ZINC000009214236 36/70/45/170367045 OLXZPDWKRNYJJZ-QYNIQEEDSA-N 0 251.246 CB -0.951 0 Anodyne ref CBAARN Nc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@@H](CO)O1 in-vitro O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1C(F)(F)F ZINC000009214438 36/69/04/170366904 VSQQQLOSPVPRAZ-QYNIQEEDSA-N -1 296.201 CB -0.804 3 Anodyne high CBAAHM O=c1[n-]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1C(F)(F)F in-vitro biogenic O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1C(F)(F)F ZINC000009214438 36/69/02/170366902 VSQQQLOSPVPRAZ-QYNIQEEDSA-N 0 296.201 CB -0.804 0 Anodyne ref CBAARN O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1C(F)(F)F in-vitro biogenic Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000011592709 33/06/21/351330621 HBOMLICNUCNMMY-PRJMDXOYSA-N 0 267.245 CB -0.196 0 Clean ref CBCARN Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O in-vitro Nc1nc(Cl)nc2c1ncn2[C@@H]1C[C@@H](O)[C@@H](CO)O1 ZINC000011616248 33/10/56/351331056 PTOAARAWEBMLNO-PBXRRBTRSA-N 0 285.691 CB -0.297 0 Anodyne ref CBAARN Nc1nc(Cl)nc2c1ncn2[C@@H]1C[C@@H](O)[C@@H](CO)O1 C=C1[C@H](CO)[C@H](O)C[C@H]1n1cnc2c(=O)[nH]c(N)nc21 ZINC000011679834 33/15/49/351331549 QDGZDCVAUDNJFG-XLPZGREQSA-N 0 277.284 CB -0.828 0 Mild ref CBEARN C=C1[C@H](CO)[C@H](O)C[C@H]1n1cnc2c(=O)[nH]c(N)nc21 in-vitro C=C1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H](O)[C@H]1CO ZINC000011679840 74/15/30/275741530 QDGZDCVAUDNJFG-BIIVOSGPSA-N 0 277.284 CB -0.828 0 Mild ref CBEARN C=C1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H](O)[C@H]1CO in-vitro Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=S)[nH]1 ZINC000017969618 34/74/88/351347488 SCVJRXQHFJXZFZ-KVQBGUIXSA-N 0 283.313 CB -0.288 0 Anodyne ref CBAARN Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=S)[nH]1 in-vitro C[C@H](O)CN(CCN(C[C@H](C)O)C[C@@H](C)O)C[C@@H](C)O ZINC000019363525 34/87/20/351348720 NSOXQYCFHDMMGV-KPWCQOOUSA-N 1 292.42 CB -0.886 1 Anodyne mid CBAAMO C[C@H](O)CN(CC[N@H+](C[C@H](C)O)C[C@@H](C)O)C[C@@H](C)O in-man C[C@H](O)CN(CCN(C[C@H](C)O)C[C@@H](C)O)C[C@@H](C)O ZINC000019363525 34/87/13/351348713 NSOXQYCFHDMMGV-KPWCQOOUSA-N 1 292.42 CB -0.886 0 Anodyne ref CBAARO C[C@H](O)CN(CC[N@@H+](C[C@H](C)O)C[C@@H](C)O)C[C@@H](C)O in-man C[C@H](O)CN(CCN(C[C@@H](C)O)C[C@@H](C)O)C[C@H](C)O ZINC000019364877 17/97/74/296179774 NSOXQYCFHDMMGV-KJGYPYNMSA-N 1 292.42 CB -0.886 1 Anodyne mid CBAAMO C[C@H](O)C[NH+](CCN(C[C@@H](C)O)C[C@@H](C)O)C[C@H](C)O in-vitro C[C@H](O)CN(CCN(C[C@@H](C)O)C[C@@H](C)O)C[C@H](C)O ZINC000019364877 17/97/72/296179772 NSOXQYCFHDMMGV-KJGYPYNMSA-N 1 292.42 CB -0.886 0 Anodyne ref CBAARO C[C@H](O)CN(CC[NH+](C[C@@H](C)O)C[C@@H](C)O)C[C@H](C)O in-vitro O=C1C=Cc2n/c(=C3\N[C@@H](C(=O)O)CS3)sc2=C1 ZINC000020230679 20/12/85/304201285 IWJYWBVPCGUPLO-BFUDMSGGSA-N -1 280.33 CB -0.625 0 Mild ref CBEBRM O=C1C=Cc2n/c(=C3\N[C@@H](C(=O)[O-])CS3)sc2=C1 Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O ZINC000100005670 19/23/15/294192315 SKTFQHRVFFOHTQ-UHFFFAOYSA-N 0 259.063 CB -0.277 0 Anodyne ref CBAARN Cn1c(=O)c2nc(Br)[nH]c2n(C)c1=O in-man Cc1c(C(=O)NCCO)[n+](=O)c2ccccc2n1O ZINC000100371326 78/06/81/351780681 NEQNXWKMRZIZJP-UHFFFAOYSA-O 1 264.261 CB -0.176 1 Anodyne mid CBAAMO Cc1c(C(=O)NCCO)[n+](=O)c2ccccc2n1O in-man biogenic Cc1c(C(=O)NCCO)[n+](=O)c2ccccc2n1O ZINC000100371326 78/06/75/351780675 NEQNXWKMRZIZJP-UHFFFAOYSA-O 1 264.261 CB -0.176 0 Anodyne ref CBAARO C=C1C(C(=O)NCCO)[N+](=O)c2ccccc2N1O in-man biogenic C[C@H](O)CN(CCN(C[C@H](C)O)C[C@H](C)O)C[C@H](C)O ZINC000100648388 78/16/09/351781609 NSOXQYCFHDMMGV-XUXIUFHCSA-N 1 292.42 CB -0.886 0 Anodyne ref CBAARO C[C@H](O)CN(CC[NH+](C[C@H](C)O)C[C@H](C)O)C[C@H](C)O in-vitro C[C@H](O)CN(CCN(C[C@H](C)O)C[C@@H](C)O)C[C@H](C)O ZINC000100648389 78/16/84/351781684 NSOXQYCFHDMMGV-XDQVBPFNSA-N 1 292.42 CB -0.886 1 Anodyne mid CBAAMO C[C@H](O)CN(CC[N@H+](C[C@H](C)O)C[C@@H](C)O)C[C@H](C)O in-vitro C[C@H](O)CN(CCN(C[C@H](C)O)C[C@@H](C)O)C[C@H](C)O ZINC000100648389 78/16/80/351781680 NSOXQYCFHDMMGV-XDQVBPFNSA-N 1 292.42 CB -0.886 1 Anodyne mid CBAAMO C[C@H](O)CN(CC[N@@H+](C[C@H](C)O)C[C@@H](C)O)C[C@H](C)O in-vitro C[C@H](O)CN(CCN(C[C@H](C)O)C[C@@H](C)O)C[C@H](C)O ZINC000100648389 78/16/78/351781678 NSOXQYCFHDMMGV-XDQVBPFNSA-N 1 292.42 CB -0.886 0 Anodyne ref CBAARO C[C@H](O)CN(CC[NH+](C[C@H](C)O)C[C@H](C)O)C[C@@H](C)O in-vitro COC(=O)/C=C/C(=O)OCCN1C(=O)CCC1=O ZINC000215286156 23/08/14/352230814 YIMYDTCOUQIDMT-SNAWJCMRSA-N 0 255.226 CB -0.592 0 Anodyne ref CBABRN COC(=O)/C=C/C(=O)OCCN1C(=O)CCC1=O