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UWE
UWE
Name:$l^{3}-oxidanylidynemethylnickel
Formula:C Ni O
SMILES:[Ni]C#[O+]
InChi:InChI=1S/CO.Ni/c1-2
Definition date:2021-03-23
Last modified:2022-04-08
Release date:2022-04-13
Identifier:oxidaniumylidynemethylnickel
J59
J59
Name:Brimonidine
Formula:C11 H10 Br N5
SMILES:Brc1c(NC2=NCCN2)ccc3nccnc13
InChi:InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)
Definition date:2021-04-09
Last modified:2022-04-08
Release date:2022-04-13
Identifier:5-bromanyl-~{N}-(4,5-dihydro-1~{H}-imidazol-2-yl)quinoxalin-6-amine
J5C
J5C
Name:Oxymetazoline
Formula:C16 H24 N2 O
SMILES:Cc1cc(c(O)c(C)c1CC2=NCCN2)C(C)(C)C
InChi:InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)
Definition date:2021-04-09
Last modified:2022-04-08
Release date:2022-04-13
Identifier:6-~{tert}-butyl-3-(4,5-dihydro-1~{H}-imidazol-2-ylmethyl)-2,4-dimethyl-phenol
YZT
YZT
Name:6-deoxy-6-sulfo-beta-D-glucopyranose
Formula:C6 H12 O8 S
SMILES:O=S(=O)(O)CC1OC(O)C(O)C(O)C1O
InChi:InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
Definition date:2012-12-18
Last modified:2022-04-08
Release date:2022-04-13
Identifier:6-deoxy-6-sulfo-beta-D-glucopyranose
V08
V08
Name:(2 {R},3 {S})-3-methanoyl-4-methyl-2-hydroxy-pentanoic acid
Formula:C7 H12 O4
SMILES:CC(C)[CH](C=O)[CH](O)C(O)=O
InChi:InChI=1S/C7H12O4/c1-4(2)5(3-8)6(9)7(10)11/h3-6,9H,1-2H3,(H,10,11)/t5-,6+/m0/s1
Definition date:2021-03-31
Last modified:2022-04-08
Release date:2022-04-13
Identifier:(2~{R},3~{S})-3-methanoyl-4-methyl-2-oxidanyl-pentanoic acid
V0E
V0E
Name:2-[4-[(2S)-3-(6-chloro-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]phenyl]acetonitrile
Formula:C19 H16 Cl N3 O3
SMILES:O[CH](COc1ccc(CC#N)cc1)CN2C=Nc3ccc(Cl)cc3C2=O
InChi:InChI=1S/C19H16ClN3O3/c20-14-3-6-18-17(9-14)19(25)23(12-22-18)10-15(24)11-26-16-4-1-13(2-5-16)7-8-21/h1-6,9,12,15,24H,7,10-11H2/t15-/m0/s1
Synonyms:2-[4-[(2~{S})-3-(6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanyl-propoxy]phenyl]ethanenitrile
Definition date:2021-03-31
Last modified:2022-04-08
Release date:2022-04-13
Identifier:2-[4-[(2~{S})-3-(6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanyl-propoxy]phenyl]ethanenitrile
V0H
V0H
Name:2-[4-[(2S)-3-(6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanyl-propoxy]phenoxy]ethanenitrile
Formula:C19 H16 Cl N3 O4
SMILES:O[CH](COc1ccc(OCC#N)cc1)CN2C=Nc3ccc(Cl)cc3C2=O
InChi:InChI=1S/C19H16ClN3O4/c20-13-1-6-18-17(9-13)19(25)23(12-22-18)10-14(24)11-27-16-4-2-15(3-5-16)26-8-7-21/h1-6,9,12,14,24H,8,10-11H2/t14-/m0/s1
Synonyms:2-[4-[(2~{S})-3-(6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanyl-propoxy]phenoxy]ethanenitrile
Definition date:2021-03-31
Last modified:2022-04-08
Release date:2022-04-13
Identifier:2-[4-[(2~{S})-3-(6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanyl-propoxy]phenoxy]ethanenitrile
V1J
V1J
Name:3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaoxaoctatetracontane-1,48-diol
Formula:C33 H68 O17
SMILES:C(O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCO
InChi:InChI=1S/C33H68O17/c34-2-1-4-36-6-8-38-10-12-40-14-16-42-18-20-44-22-24-46-26-28-48-30-32-50-33-31-49-29-27-47-25-23-45-21-19-43-17-15-41-13-11-39-9-7-37-5-3-35/h34-35H,1-33H2
Definition date:2020-06-12
Last modified:2022-04-08
Release date:2022-04-13
Identifier:3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaoxaoctatetracontane-1,48-diol
ZF7
ZF7
Name:(1R,3S,5S)-8-{(1S)-1-[8-(trifluoromethyl)-7-{[(1s,4R)-4-(trifluoromethyl)cyclohexyl]oxy}naphthalen-2-yl]ethyl}-8-azabicyclo[3.2.1]octane-3-carboxylic acid
Formula:C28 H31 F6 N O3
SMILES:FC(F)(F)C1CCC(CC1)Oc1ccc2ccc(cc2c1C(F)(F)F)C(C)N1C2CC(CC1CC2)C(=O)O
InChi:InChI=1S/C28H31F6NO3/c1-15(35-20-7-8-21(35)13-18(12-20)26(36)37)17-3-2-16-4-11-24(25(23(16)14-17)28(32,33)34)38-22-9-5-19(6-10-22)27(29,30)31/h2-4,11,14-15,18-22H,5-10,12-13H2,1H3,(H,36,37)/t15-,18-,19-,20+,21-,22+/m0/s1
Synonyms:BIO-32546
Definition date:2021-04-16
Last modified:2022-04-08
Release date:2022-04-13
Identifier:(1R,3S,5S)-8-{(1S)-1-[8-(trifluoromethyl)-7-{[(1s,4R)-4-(trifluoromethyl)cyclohexyl]oxy}naphthalen-2-yl]ethyl}-8-azabicyclo[3.2.1]octane-3-carboxylic acid
MX0
MX0
Name:(1R,6R,7R)-7-[(2R)-2-carboxypropanamido]-7-methoxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Formula:C13 H16 N2 O8
SMILES:O=C1N2C(=C(C)COC2C1(OC)NC(=O)C(C)C(=O)O)C(=O)O
InChi:InChI=1S/C13H16N2O8/c1-5-4-23-12-13(22-3,14-8(16)6(2)9(17)18)11(21)15(12)7(5)10(19)20/h6,12H,4H2,1-3H3,(H,14,16)(H,17,18)(H,19,20)/t6-,12-,13+/m1/s1
Definition date:2022-03-28
Last modified:2022-04-08
Release date:2022-04-13
Identifier:(1R,6R,7R)-7-[(2R)-2-carboxypropanamido]-7-methoxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
KJX
KJX
Name:(2S,4aS,4bS,7R,8S,8aS,9R,10aR)-7-[(2R,3R)-7-hydroxy-3,7-dimethyloctan-2-yl]-4a,7,8-trimethyltetradecahydrophenanthrene-2,9-diol
Formula:C27 H46 O3
SMILES:CC(C)(O)CCCC(C)C1CCC2C3C(CCC12C)C1(C)CCC(O)CC1=CC3O
InChi:InChI=1S/C27H46O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h16-17,19-24,28-30H,6-15H2,1-5H3/t17-,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1
Definition date:2022-02-04
Last modified:2022-04-08
Release date:2022-04-13
Identifier:9beta,14beta,17alpha-cholest-5-ene-3beta,7alpha,25-triol
KKF
KKF
Name:8-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
Formula:C23 H21 Cl3 N2 O3
SMILES:Clc1ccc(cc1)/C=C/C(=O)N1CCC2(CC1)CN(Cc1ccc(Cl)c(Cl)c1)C(=O)O2
InChi:InChI=1S/C23H21Cl3N2O3/c24-18-5-1-16(2-6-18)4-8-21(29)27-11-9-23(10-12-27)15-28(22(30)31-23)14-17-3-7-19(25)20(26)13-17/h1-8,13H,9-12,14-15H2/b8-4+
Definition date:2022-02-04
Last modified:2022-04-08
Release date:2022-04-13
Identifier:8-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
EKF
EKF
Name:N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[4-[(dimethylamino)methyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
Formula:C23 H24 N6 O
SMILES:CN(C)Cc1ccc(cc1)c2cnc(NCc3cccc4OCCc34)n5cnnc25
InChi:InChI=1S/C23H24N6O/c1-28(2)14-16-6-8-17(9-7-16)20-13-25-23(29-15-26-27-22(20)29)24-12-18-4-3-5-21-19(18)10-11-30-21/h3-9,13,15H,10-12,14H2,1-2H3,(H,24,25)
Definition date:2020-01-08
Last modified:2022-04-08
Release date:2022-04-13
Identifier:~{N}-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[4-[(dimethylamino)methyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
EKR
EKR
Name:N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-8-[4-[(dimethylamino)methyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
Formula:C23 H24 N6 O
SMILES:CN(C)Cc1ccc(cc1)c2cnc(NCc3cccc4CCOc34)n5cnnc25
InChi:InChI=1S/C23H24N6O/c1-28(2)14-16-6-8-17(9-7-16)20-13-25-23(29-15-26-27-22(20)29)24-12-19-5-3-4-18-10-11-30-21(18)19/h3-9,13,15H,10-12,14H2,1-2H3,(H,24,25)
Definition date:2020-01-08
Last modified:2022-04-08
Release date:2022-04-13
Identifier:~{N}-(2,3-dihydro-1-benzofuran-7-ylmethyl)-8-[4-[(dimethylamino)methyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
1XI
1XI
Name:~{N}-[(3~{Z},6~{S},7~{R},8~{R},8~{a}~{S})-7,8-bis(oxidanyl)-3-(phenylmethyl)imino-1,5,6,7,8,8~{a}-hexahydro-[1,3]thiazolo[3,4-a]pyridin-6-yl]ethanamide
Formula:C16 H21 N3 O3 S
SMILES:CC(=O)N[CH]1CN2[CH](CSC2=NCc3ccccc3)[CH](O)[CH]1O
InChi:InChI=1S/C16H21N3O3S/c1-10(20)18-12-8-19-13(15(22)14(12)21)9-23-16(19)17-7-11-5-3-2-4-6-11/h2-6,12-15,21-22H,7-9H2,1H3,(H,18,20)/b17-16-/t12-,13+,14+,15+/m0/s1
Definition date:2021-06-15
Last modified:2022-04-08
Release date:2022-04-13
Identifier:~{N}-[(3~{Z},6~{S},7~{R},8~{R},8~{a}~{S})-7,8-bis(oxidanyl)-3-(phenylmethyl)imino-1,5,6,7,8,8~{a}-hexahydro-[1,3]thiazolo[3,4-a]pyridin-6-yl]ethanamide
41Y
41Y
Name:2-fluoro-4-[(1R)-6-methoxy-1-methyl-2-{(1S)-1-[4-(propan-2-yl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinolin-5-yl]-6-[(2-methylpropyl)amino]phenol
Formula:C32 H41 F N2 O2
SMILES:CC(C)c1ccc(cc1)C(C)N1CCc2c(ccc(OC)c2c2cc(F)c(O)c(NCC(C)C)c2)C1C
InChi:InChI=1S/C32H41FN2O2/c1-19(2)18-34-29-17-25(16-28(33)32(29)36)31-27-14-15-35(22(6)26(27)12-13-30(31)37-7)21(5)24-10-8-23(9-11-24)20(3)4/h8-13,16-17,19-22,34,36H,14-15,18H2,1-7H3/t21-,22+/m0/s1
Definition date:2021-07-07
Last modified:2022-04-08
Release date:2022-04-13
Identifier:2-fluoro-4-[(1R)-6-methoxy-1-methyl-2-{(1S)-1-[4-(propan-2-yl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinolin-5-yl]-6-[(2-methylpropyl)amino]phenol
06A
06A
Name: 1-cyclopentyl-6-[[(2R)-1-(6-fluoranyl-2-azaspiro[3.3]heptan-2-yl)-1-oxidanylidene-propan-2-yl]amino]-5H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:C19 H25 F N6 O2
SMILES:C[CH](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)C(=O)N4CC5(CC(F)C5)C4
InChi:InChI=1S/C19H25FN6O2/c1-11(17(28)25-9-19(10-25)6-12(20)7-19)22-18-23-15-14(16(27)24-18)8-21-26(15)13-4-2-3-5-13/h8,11-13H,2-7,9-10H2,1H3,(H2,22,23,24,27)/t11-/m1/s1
Definition date:2021-06-07
Last modified:2022-04-08
Release date:2022-04-13
Identifier:1-cyclopentyl-6-[[(2~{R})-1-(6-fluoranyl-2-azaspiro[3.3]heptan-2-yl)-1-oxidanylidene-propan-2-yl]amino]-5~{H}-pyrazolo[3,4-d]pyrimidin-4-one
59S
59S
Name:(2S)-2-[[(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]pentanamide
Formula:C29 H42 N4 O6
SMILES:COc1ccc(C=CC(=O)N[CH](C(C)C)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]2CCCNC2=O)C=O)cc1
InChi:InChI=1S/C29H42N4O6/c1-18(2)15-24(28(37)31-22(17-34)16-21-7-6-14-30-27(21)36)32-29(38)26(19(3)4)33-25(35)13-10-20-8-11-23(39-5)12-9-20/h8-13,17-19,21-22,24,26H,6-7,14-16H2,1-5H3,(H,30,36)(H,31,37)(H,32,38)(H,33,35)/b13-10+/t21-,22-,24-,26-/m0/s1
Definition date:2022-02-02
Last modified:2022-04-08
Release date:2022-04-13
Identifier:(2~{S})-2-[[(2~{S})-2-[[(~{E})-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]pentanamide
5ZO
5ZO
Name:(~{E})-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enoic acid
Formula:C18 H15 N O3 S
SMILES:COc1ccc(cc1)C=C(CC(O)=O)c2sc3ccccc3n2
InChi:InChI=1S/C18H15NO3S/c1-22-14-8-6-12(7-9-14)10-13(11-17(20)21)18-19-15-4-2-3-5-16(15)23-18/h2-10H,11H2,1H3,(H,20,21)/b13-10+
Definition date:2022-02-07
Last modified:2022-04-08
Release date:2022-04-13
Identifier:(~{E})-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enoic acid
7OC
7OC
Name:[3-[(~{E})-octadec-10-enoyl]oxy-2-oxidanyl-propyl] (~{E})-octadec-10-enoate
Formula:C39 H72 O5
SMILES:CCCCCCCC=CCCCCCCCCC(=O)OC[CH](O)COC(=O)CCCCCCCCC=CCCCCCCC
InChi:InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,37,40H,3-14,19-36H2,1-2H3/b17-15+,18-16+
Definition date:2022-02-22
Last modified:2022-04-08
Release date:2022-04-13
Identifier:[3-[(~{E})-octadec-10-enoyl]oxy-2-oxidanyl-propyl] (~{E})-octadec-10-enoate
9FT
9FT
Name:(3R)-3-(4-methoxyphenyl)piperidine-2,6-dione
Formula:C12 H13 N O3
SMILES:O=C1NC(=O)CCC1c1ccc(OC)cc1
InChi:InChI=1S/C12H13NO3/c1-16-9-4-2-8(3-5-9)10-6-7-11(14)13-12(10)15/h2-5,10H,6-7H2,1H3,(H,13,14,15)/t10-/m1/s1
Definition date:2021-10-11
Last modified:2022-04-08
Release date:2022-04-13
Identifier:(3R)-3-(4-methoxyphenyl)piperidine-2,6-dione
9XR
9XR
Name:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4R,5S)-5-(3-carbamoylanilino)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)
Formula:C22 H29 N7 O14 P2
SMILES:NC(=O)c1cc(ccc1)NC1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O
InChi:InChI=1S/C22H29N7O14P2/c23-18-13-20(26-7-25-18)29(8-27-13)22-17(33)15(31)12(42-22)6-40-45(37,38)43-44(35,36)39-5-11-14(30)16(32)21(41-11)28-10-3-1-2-9(4-10)19(24)34/h1-4,7-8,11-12,14-17,21-22,28,30-33H,5-6H2,(H2,24,34)(H,35,36)(H,37,38)(H2,23,25,26)/t11-,12-,14-,15-,16-,17-,21+,22-/m1/s1
Definition date:2021-11-01
Last modified:2022-04-08
Release date:2022-04-13
Identifier:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4R,5S)-5-(3-carbamoylanilino)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)
P1P
P1P
Name:3-{[OXIDO(OXO)PHOSPHINO]OXY}PROPAN-1-OLATE
Formula:C3 H6 O4 P
SMILES:[O-][PH2+](=O)OCCC[O-]
InChi:InChI=1S/C3H6O4P/c4-2-1-3-7-8(5)6/h1-3H2/q-1
Synonyms:PROPYL-1-PHOSPHATE
Definition date:2005-09-15
Last modified:2022-04-07
Identifier:(3-oxidopropoxy)(oxo)phosphoniumolate
05J
05J
Name:1-[(7R)-7-ethyl-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
Formula:C29 H34 N8 O2
SMILES:CN1CCN(CC1)c1ccc(cc1)Nc1ncc2C(=O)N(CC=C)N(c2n1)c1ccc2CCC(O)(CC)c2n1
InChi:InChI=1S/C29H34N8O2/c1-4-14-36-27(38)23-19-30-28(31-21-7-9-22(10-8-21)35-17-15-34(3)16-18-35)33-26(23)37(36)24-11-6-20-12-13-29(39,5-2)25(20)32-24/h4,6-11,19,39H,1,5,12-18H2,2-3H3,(H,30,31,33)/t29-/m1/s1
Definition date:2021-06-02
Last modified:2022-04-07
Release date:2021-09-01
Identifier:1-[(7R)-7-ethyl-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
4SC
4SC
Name:2'-deoxy-5-methyl-4'-thiocytidine 5'-(dihydrogen phosphate)
Formula:C10 H16 N3 O6 P S
SMILES:O=P(O)(O)OCC1SC(CC1O)N1C=C(C)C(N)=NC1=O
InChi:InChI=1S/C10H16N3O6PS/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(21-8)4-19-20(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
Definition date:1999-07-08
Last modified:2022-04-07
Identifier:2'-deoxy-5-methyl-4'-thiocytidine 5'-(dihydrogen phosphate)

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数据于2024-10-16公开中

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