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X08
X08
Name:5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[(5-methylpyridin-2-yl)methylamino]ethyl]pentanamide
Formula:C19 H29 N5 O2 S
SMILES:Cc1ccc(CNCCNC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)nc1
InChi:InChI=1S/C19H29N5O2S/c1-13-6-7-14(22-10-13)11-20-8-9-21-17(25)5-3-2-4-16-18-15(12-27-16)23-19(26)24-18/h6-7,10,15-16,18,20H,2-5,8-9,11-12H2,1H3,(H,21,25)(H2,23,24,26)/t15-,16-,18-/m0/s1
Definition date:2023-05-26
Last modified:2023-09-08
Release date:2023-09-13
Identifier:5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[(5-methylpyridin-2-yl)methylamino]ethyl]pentanamide
VPL
VPL
Name:(2~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxane-2-carboxamide
Formula:C7 H13 N O5
SMILES:NC(=O)[CH]1C[CH](O)[CH](O)[CH](CO)O1
InChi:InChI=1S/C7H13NO5/c8-7(12)4-1-3(10)6(11)5(2-9)13-4/h3-6,9-11H,1-2H2,(H2,8,12)/t3-,4-,5-,6-/m1/s1
Definition date:2023-03-24
Last modified:2023-09-08
Release date:2023-09-13
Identifier:(2~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxane-2-carboxamide
YWV
YWV
Name:[Ru2(DPhF)(Formate)]
Formula:C14 H14 N2 O2 Ru2
SMILES:C1O[Ru]N(CN([Ru]O1)c2ccccc2)c3ccccc3
InChi:InChI=1S/C13H12N2.CH2O2.2Ru/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13
Definition date:2023-06-22
Last modified:2023-09-08
Release date:2023-09-13
Identifier:6,8-diphenyl-2,4-dioxa-6,8-diaza-1$l^{3},5$l^{3}-diruthenabicyclo[3.3.0]octane
VPQ
VPQ
Name:(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxane-2-carboxamide
Formula:C7 H13 N O6
SMILES:NC(=O)[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C7H13NO6/c8-7(13)6-5(12)4(11)3(10)2(1-9)14-6/h2-6,9-12H,1H2,(H2,8,13)/t2-,3-,4+,5+,6-/m1/s1
Definition date:2023-03-24
Last modified:2023-09-08
Release date:2023-09-13
Identifier:(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxane-2-carboxamide
U4X
U4X
Name:(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(phenanthren-9-ylmethoxy)pentyl]piperidine-3,4,5-triol
Formula:C26 H33 N O5
SMILES:OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCOCc2cc3ccccc3c4ccccc24
InChi:InChI=1S/C26H33NO5/c28-16-23-25(30)26(31)24(29)15-27(23)12-6-1-7-13-32-17-19-14-18-8-2-3-9-20(18)22-11-5-4-10-21(19)22/h2-5,8-11,14,23-26,28-31H,1,6-7,12-13,15-17H2/t23-,24+,25-,26-/m1/s1
Definition date:2023-01-25
Last modified:2023-09-08
Release date:2023-09-13
Identifier:(2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-1-[5-(phenanthren-9-ylmethoxy)pentyl]piperidine-3,4,5-triol
ULL
ULL
Name:propan-2-yl {4-[(5S)-1-(4-bromobenzoyl)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]phenyl}carbamate
Formula:C26 H24 Br N3 O3
SMILES:O=C(c1ccc(Br)cc1)N1N=C(CC1c1ccccc1)c1ccc(NC(=O)OC(C)C)cc1
InChi:InChI=1S/C26H24BrN3O3/c1-17(2)33-26(32)28-22-14-10-18(11-15-22)23-16-24(19-6-4-3-5-7-19)30(29-23)25(31)20-8-12-21(27)13-9-20/h3-15,17,24H,16H2,1-2H3,(H,28,32)/t24-/m0/s1
Definition date:2023-09-06
Last modified:2023-09-08
Release date:2023-09-13
Identifier:propan-2-yl {4-[(5S)-1-(4-bromobenzoyl)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]phenyl}carbamate
ZQ2
ZQ2
Name:[Ru2(N,N'-bis(4-fluorophenyl)formamidinate)(1,1-ethanediol)
Formula:C15 H16 N2 O2 Ru2
SMILES:CC1O[Ru]N(CN([Ru]O1)c2ccccc2)c3ccccc3
InChi:InChI=1S/C13H12N2.C2H4O2.2Ru/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13
Synonyms:3-methyl-6,8-diphenyl-2,4-dioxa-6,8-diaza-1$l^{3},5$l^{3}-diruthenabicyclo[3.3.0]octane
Definition date:2023-06-29
Last modified:2023-09-08
Release date:2023-09-13
Identifier:3-methyl-6,8-diphenyl-2,4-dioxa-6,8-diaza-1$l^{3},5$l^{3}-diruthenabicyclo[3.3.0]octane
MJ3
MJ3
Name:(2~{S},3~{S},4~{R},5~{S},6~{R})-4,5-diacetamido-6-[[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxane-2-carboxylic acid
Formula:C19 H28 N4 O18 P2
SMILES:O=C1C=CN(C(=O)N1)C1OC(COP(=O)(O)OP(=O)(O)OC2OC(C(O)C(NC(C)=O)C2NC(C)=O)C(=O)O)C(O)C1O
InChi:InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t8-,10-,11+,12-,13+,14-,15+,16-,18-/m1/s1
Synonyms:UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronic acid
Definition date:2023-05-25
Last modified:2023-09-08
Release date:2023-09-13
Identifier:(2S,3S,4R,5S,6R)-4,5-diacetamido-6-{[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-3-hydroxyoxane-2-carboxylic acid (non-preferred name)
MJL
MJL
Name:(2~{S},3~{S},4~{R},5~{R},6~{R})-4,5-diacetamido-6-[[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxane-2-carboxylic acid
Formula:C19 H28 N4 O18 P2
SMILES:O=C1C=CN(C(=O)N1)C1OC(COP(=O)(O)OP(=O)(O)OC2OC(C(O)C(NC(C)=O)C2NC(C)=O)C(=O)O)C(O)C1O
InChi:InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t8-,10-,11-,12-,13+,14-,15+,16-,18-/m1/s1
Synonyms:UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronate
Definition date:2023-05-26
Last modified:2023-09-08
Release date:2023-09-13
Identifier:(2S,3S,4R,5R,6R)-4,5-diacetamido-6-{[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-3-hydroxyoxane-2-carboxylic acid (non-preferred name)
KZO
KZO
Name:Astragaloside IV
Formula:C41 H68 O14
SMILES:CC(C)(O)[CH]1CC[C](C)(O1)[CH]2[CH](O)C[C]3(C)[CH]4C[CH](O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)[CH]6C(C)(C)[CH](CC[C]67C[C]47CC[C]23C)O[CH]8OC[CH](O)[CH](O)[CH]8O
InChi:InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20-,21+,22-,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33+,34-,37-,38+,39-,40+,41-/m1/s1
Definition date:2022-11-01
Last modified:2023-09-08
Release date:2023-09-13
KLO
KLO
Name:5-(phenylmethyl)pyrimidine-2,4-diol
Formula:C11 H10 N2 O2
SMILES:Oc1ncc(Cc2ccccc2)c(O)n1
InChi:InChI=1S/C11H10N2O2/c14-10-9(7-12-11(15)13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15)
Definition date:2022-05-30
Last modified:2023-09-08
Release date:2023-09-13
Identifier:5-(phenylmethyl)pyrimidine-2,4-diol
ZWH
ZWH
Name:[Ru2Cl(N,N'-bis(4-fluorophenyl)formamidinate)(1,1-ethanediol)(succinic acid)2]
Formula:C23 H28 N2 O10 Ru2
SMILES:C[CH]1O[Ru]23O[CH](CCC(O)=O)O[Ru](O1)(O[CH](CCC(O)=O)O2)N(CN3c4ccccc4)c5ccccc5
InChi:InChI=1S/C13H12N2.2C4H6O4.C2H4O2.2Ru/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13
Definition date:2023-07-06
Last modified:2023-09-08
Release date:2023-09-13
ZWL
ZWL
Name:[Ru2(DPhF)(Formate)(CO3)]
Formula:C15 H14 N2 O5 Ru2
SMILES:O=C1O[Ru]23OCO[Ru]2(O1)N(CN3c4ccccc4)c5ccccc5
InChi:InChI=1S/C13H12N2.CH2O3.CH2O2.2Ru/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13
Definition date:2023-07-06
Last modified:2023-09-08
Release date:2023-09-13
Identifier:9,11-diphenyl-2,4,6,8-tetraoxa-9,11-diaza-1$l^{4},5$l^{4}-diruthenatricyclo[3.3.3.0^{1,5}]undecan-3-one
XNO
XNO
Name:xanomeline
Formula:C14 H23 N3 O S
SMILES:CN1CCC=C(C1)c1nsnc1OCCCCCC
InChi:InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3
Synonyms:(5M)-5-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine
Definition date:2023-02-03
Last modified:2023-09-08
Release date:2023-09-13
Identifier:(5M)-5-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine
ZWN
ZWN
Name:(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
Formula:C27 H32 O14
SMILES:Oc1ccc(cc1)C1CC(=O)c2c(O)cc(cc2O1)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O
InChi:InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
Synonyms:Naringin
Definition date:2023-04-13
Last modified:2023-09-08
Release date:2023-09-13
Identifier:(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
ZWO
ZWO
Name:Ru2(DPhF)(CO3)3
Formula:C16 H12 N2 O9 Ru2
SMILES:O=C1O[Ru]23OC(=O)O[Ru](O1)(OC(=O)O2)N(CN3c4ccccc4)c5ccccc5
InChi:InChI=1S/C13H12N2.3CH2O3.2Ru/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13
Definition date:2023-07-07
Last modified:2023-09-08
Release date:2023-09-13
ZXE
ZXE
Name:Ru2(DPhF)(CO3)2(Formate)
Formula:C16 H14 N2 O8 Ru2
SMILES:O=C1O[Ru]23OCO[Ru](O1)(OC(=O)O2)N(CN3c4ccccc4)c5ccccc5
InChi:InChI=1S/C13H12N2.2CH2O3.CH2O2.2Ru/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13
Definition date:2023-07-07
Last modified:2023-09-08
Release date:2023-09-13
T9C
T9C
Name:(S)-4'-hydroxy-3'-(6-methyl-2-oxo-3-(1H-pyrazol-4-yl)indolin-3-yl)-[1,1'-biphenyl]-2,4-dicarboxylic acid
Formula:C26 H19 N3 O6
SMILES:Cc1ccc2c(NC(=O)[C]2(c3c[nH]nc3)c4cc(ccc4O)c5ccc(cc5C(O)=O)C(O)=O)c1
InChi:InChI=1S/C26H19N3O6/c1-13-2-6-19-21(8-13)29-25(35)26(19,16-11-27-28-12-16)20-10-14(4-7-22(20)30)17-5-3-15(23(31)32)9-18(17)24(33)34/h2-12,30H,1H3,(H,27,28)(H,29,35)(H,31,32)(H,33,34)/t26-/m1/s1
Synonyms:4-[3-[(3S)-6-methyl-2-oxidanylidene-3-(1H-pyrazol-4-yl)-1H-indol-3-yl]-4-oxidanyl-phenyl]benzene-1,3-dicarboxylic acid
Definition date:2023-01-04
Last modified:2023-09-08
Release date:2023-09-13
Identifier:4-[3-[(3~{S})-6-methyl-2-oxidanylidene-3-(1~{H}-pyrazol-4-yl)-1~{H}-indol-3-yl]-4-oxidanyl-phenyl]benzene-1,3-dicarboxylic acid
RLC
RLC
Name:(2~{R})-2-[[6-[(3-fluoranyl-4-pyridin-2-yl-phenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
Formula:C24 H28 F N7 O
SMILES:CC[CH](CO)Nc1nc(NCc2ccc(c(F)c2)c3ccccn3)c4ncn(C(C)C)c4n1
InChi:InChI=1S/C24H28FN7O/c1-4-17(13-33)29-24-30-22(21-23(31-24)32(14-28-21)15(2)3)27-12-16-8-9-18(19(25)11-16)20-7-5-6-10-26-20/h5-11,14-15,17,33H,4,12-13H2,1-3H3,(H2,27,29,30,31)/t17-/m1/s1
Definition date:2022-12-01
Last modified:2023-09-08
Release date:2023-09-13
Identifier:(2~{R})-2-[[6-[(3-fluoranyl-4-pyridin-2-yl-phenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
SE6
SE6
Name:[(2E)-3-(hydroxymethyl)hexa-2,5-dienyl] phosphono hydrogen phosphate
Formula:C7 H14 O8 P2
SMILES:OCC(CC=C)=CCO[P](O)(=O)O[P](O)(O)=O
InChi:InChI=1S/C7H14O8P2/c1-2-3-7(6-8)4-5-14-17(12,13)15-16(9,10)11/h2,4,8H,1,3,5-6H2,(H,12,13)(H2,9,10,11)/b7-4+
Definition date:2023-04-11
Last modified:2023-09-08
Release date:2023-09-13
Identifier:[(2~{E})-3-(hydroxymethyl)hexa-2,5-dienyl] phosphono hydrogen phosphate
L3N
L3N
Name:1~{H}-quinazoline-2,4-dione
Formula:C8 H6 N2 O2
SMILES:O=C1NC(=O)c2ccccc2N1
InChi:InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)
Definition date:2022-06-15
Last modified:2023-09-08
Release date:2023-09-13
Identifier:1~{H}-quinazoline-2,4-dione
RMF
RMF
Name:~{N}-[[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-yl-purin-6-amine
Formula:C21 H20 Cl2 N10 O
SMILES:Cn1cc(cn1)n2cnc3c(NCc4[nH]c5cc(Cl)c(Cl)cc5n4)nc(nc23)N6CCOCC6
InChi:InChI=1S/C21H20Cl2N10O/c1-31-10-12(8-26-31)33-11-25-18-19(29-21(30-20(18)33)32-2-4-34-5-3-32)24-9-17-27-15-6-13(22)14(23)7-16(15)28-17/h6-8,10-11H,2-5,9H2,1H3,(H,27,28)(H,24,29,30)
Definition date:2022-12-05
Last modified:2023-09-08
Release date:2023-09-13
Identifier:~{N}-[[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-yl-purin-6-amine
RMX
RMX
Name:1,3-dimethyl-5-[[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]methyl]pyrazole-4-sulfonamide
Formula:C26 H30 N10 O2 S
SMILES:CC(C)n1cnc2c(NCc3ccc(cc3)c4ccccn4)nc(NCc5n(C)nc(C)c5[S](N)(=O)=O)nc12
InChi:InChI=1S/C26H30N10O2S/c1-16(2)36-15-31-22-24(29-13-18-8-10-19(11-9-18)20-7-5-6-12-28-20)32-26(33-25(22)36)30-14-21-23(39(27,37)38)17(3)34-35(21)4/h5-12,15-16H,13-14H2,1-4H3,(H2,27,37,38)(H2,29,30,32,33)
Definition date:2022-12-05
Last modified:2023-09-08
Release date:2023-09-13
Identifier:1,3-dimethyl-5-[[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]methyl]pyrazole-4-sulfonamide
QV3
QV3
Name:4-[[(2~{S})-2-[4-[5-chloranyl-2-[4-(trifluoromethyl)-1,2,3-triazol-1-yl]phenyl]-5-methoxy-2-oxidanylidene-pyridin-1-yl]butanoyl]amino]-2-fluoranyl-benzamide
Formula:C26 H21 Cl F4 N6 O4
SMILES:CC[CH](N1C=C(OC)C(=CC1=O)c2cc(Cl)ccc2n3cc(nn3)C(F)(F)F)C(=O)Nc4ccc(C(N)=O)c(F)c4
InChi:InChI=1S/C26H21ClF4N6O4/c1-3-19(25(40)33-14-5-6-15(24(32)39)18(28)9-14)36-11-21(41-2)17(10-23(36)38)16-8-13(27)4-7-20(16)37-12-22(34-35-37)26(29,30)31/h4-12,19H,3H2,1-2H3,(H2,32,39)(H,33,40)/t19-/m0/s1
Synonyms:Asundexian
Definition date:2022-11-15
Last modified:2023-09-08
Release date:2023-09-13
Identifier:4-[[(2~{S})-2-[4-[5-chloranyl-2-[4-(trifluoromethyl)-1,2,3-triazol-1-yl]phenyl]-5-methoxy-2-oxidanylidene-pyridin-1-yl]butanoyl]amino]-2-fluoranyl-benzamide
RNF
RNF
Name:(2~{R})-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
Formula:C25 H30 N6 O
SMILES:CC[CH](CO)Nc1nc(NCc2ccc(cc2)c3ccccc3)c4ncn(C(C)C)c4n1
InChi:InChI=1S/C25H30N6O/c1-4-21(15-32)28-25-29-23(22-24(30-25)31(16-27-22)17(2)3)26-14-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-13,16-17,21,32H,4,14-15H2,1-3H3,(H2,26,28,29,30)/t21-/m1/s1
Definition date:2022-12-05
Last modified:2023-09-08
Release date:2023-09-13
Identifier:(2~{R})-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol

243531

數據於2025-10-22公開中

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