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I7L
I7L
Name:2-naphthalen-2-ylethanoic acid
Formula:C12 H10 O2
SMILES:OC(=O)Cc1ccc2ccccc2c1
InChi:InChI=1S/C12H10O2/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H,13,14)
Definition date:2022-02-17
Last modified:2022-08-22
Release date:2022-06-29
Identifier:2-naphthalen-2-ylethanoic acid
I7O
I7O
Name:2-indol-1-ylethanoic acid
Formula:C10 H9 N O2
SMILES:OC(=O)Cn1ccc2ccccc12
InChi:InChI=1S/C10H9NO2/c12-10(13)7-11-6-5-8-3-1-2-4-9(8)11/h1-6H,7H2,(H,12,13)
Definition date:2022-02-17
Last modified:2022-08-22
Release date:2022-06-29
Identifier:2-indol-1-ylethanoic acid
I7S
I7S
Name:6-methylpyridine-2,3-dicarboxylic acid
Formula:C8 H7 N O4
SMILES:Cc1ccc(C(O)=O)c(n1)C(O)=O
InChi:InChI=1S/C8H7NO4/c1-4-2-3-5(7(10)11)6(9-4)8(12)13/h2-3H,1H3,(H,10,11)(H,12,13)
Definition date:2022-02-17
Last modified:2022-08-22
Release date:2022-06-29
Identifier:6-methylpyridine-2,3-dicarboxylic acid
I7W
I7W
Name:6-fluoranylnaphthalene-2-carboxylic acid
Formula:C11 H7 F O2
SMILES:OC(=O)c1ccc2cc(F)ccc2c1
InChi:InChI=1S/C11H7FO2/c12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10/h1-6H,(H,13,14)
Definition date:2022-02-17
Last modified:2022-08-22
Release date:2022-06-29
Identifier:6-fluoranylnaphthalene-2-carboxylic acid
I7Z
I7Z
Name:2-azanyl-4-chloranyl-benzenecarbonitrile
Formula:C7 H5 Cl N2
SMILES:Nc1cc(Cl)ccc1C#N
InChi:InChI=1S/C7H5ClN2/c8-6-2-1-5(4-9)7(10)3-6/h1-3H,10H2
Definition date:2022-02-17
Last modified:2022-08-22
Release date:2022-06-29
Identifier:2-azanyl-4-chloranyl-benzenecarbonitrile
I82
I82
Name:~{N}-methyl-3-phenyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
Formula:C12 H11 N5
SMILES:CNc1ncnc2c([nH]nc12)c3ccccc3
InChi:InChI=1S/C12H11N5/c1-13-12-11-10(14-7-15-12)9(16-17-11)8-5-3-2-4-6-8/h2-7H,1H3,(H,16,17)(H,13,14,15)
Definition date:2022-02-17
Last modified:2022-08-22
Release date:2022-03-02
Identifier:~{N}-methyl-3-phenyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
I88
I88
Name:methyl (2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-azanyl-2,7-bis(oxidanyl)heptanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate
Formula:C23 H37 N3 O7
SMILES:COC(=O)[CH](Cc1ccc(O)cc1)NC(=O)[CH](CC(C)C)NC(=O)[CH](O)[CH](N)CCCCO
InChi:InChI=1S/C23H37N3O7/c1-14(2)12-18(25-22(31)20(29)17(24)6-4-5-11-27)21(30)26-19(23(32)33-3)13-15-7-9-16(28)10-8-15/h7-10,14,17-20,27-29H,4-6,11-13,24H2,1-3H3,(H,25,31)(H,26,30)/t17-,18+,19+,20+/m1/s1
Definition date:2022-02-17
Last modified:2022-08-22
Release date:2022-07-27
Identifier:methyl (2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-azanyl-2,7-bis(oxidanyl)heptanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate
I8H
I8H
Name:(1~{R},2~{S},5~{S})-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-~{N}-[(2~{S},3~{R})-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:C28 H48 N6 O6
SMILES:CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH]2[CH]3[CH](CN2C(=O)[CH](NC(=O)NC(C)(C)C)C(C)(C)C)C3(C)C
InChi:InChI=1S/C28H48N6O6/c1-26(2,3)20(32-25(40)33-27(4,5)6)24(39)34-13-15-17(28(15,7)8)18(34)22(37)31-16(19(35)23(38)29-9)12-14-10-11-30-21(14)36/h14-20,35H,10-13H2,1-9H3,(H,29,38)(H,30,36)(H,31,37)(H2,32,33,40)/t14-,15-,16-,17-,18-,19+,20+/m0/s1
Definition date:2022-02-23
Last modified:2022-08-22
Release date:2022-04-27
Identifier:(1~{R},2~{S},5~{S})-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-~{N}-[(2~{S},3~{R})-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
I8K
I8K
Name:[4-[1-[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]piperidin-4-yl]oxyphenyl]-bis(oxidanyl)-$l^{4}-borane
Formula:C35 H55 B N O6
SMILES:C[CH](CCC(=O)N1CCC(CC1)Oc2ccc(cc2)[BH](O)O)[CH]3CC[CH]4[CH]5[CH](O)C[CH]6C[CH](O)CC[C]6(C)[CH]5CC[C]34C
InChi:InChI=1S/C35H55BNO6/c1-22(4-11-32(40)37-18-14-27(15-19-37)43-26-7-5-24(6-8-26)36(41)42)28-9-10-29-33-30(13-17-35(28,29)3)34(2)16-12-25(38)20-23(34)21-31(33)39/h5-8,22-23,25,27-31,33,36,38-39,41-42H,4,9-21H2,1-3H3/t22-,23+,25-,28-,29+,30+,31+,33+,34+,35-/m1/s1
Definition date:2022-02-24
Last modified:2022-08-22
Release date:2022-05-04
Identifier:[4-[1-[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]piperidin-4-yl]oxyphenyl]-bis(oxidanyl)-$l^{4}-borane
I8N
I8N
Name:6-methyl-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzothiazole
Formula:C19 H21 N O3 S
SMILES:COc1cc(CCc2sc3cc(C)ccc3n2)cc(OC)c1OC
InChi:InChI=1S/C19H21NO3S/c1-12-5-7-14-17(9-12)24-18(20-14)8-6-13-10-15(21-2)19(23-4)16(11-13)22-3/h5,7,9-11H,6,8H2,1-4H3
Definition date:2022-02-24
Last modified:2022-08-22
Release date:2022-03-30
Identifier:6-methyl-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzothiazole
I8R
I8R
Name:2-methoxy-5-[2-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)ethyl]phenol
Formula:C19 H21 N O5 S
SMILES:COc1ccc(CCc2sc3c(OC)c(OC)c(OC)cc3n2)cc1O
InChi:InChI=1S/C19H21NO5S/c1-22-14-7-5-11(9-13(14)21)6-8-16-20-12-10-15(23-2)17(24-3)18(25-4)19(12)26-16/h5,7,9-10,21H,6,8H2,1-4H3
Definition date:2022-02-24
Last modified:2022-08-22
Release date:2022-03-30
Identifier:2-methoxy-5-[2-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)ethyl]phenol
I9O
I9O
Name:5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
Formula:C14 H14 F3 N3
SMILES:FC(F)(F)c1cccc(CN2CCc3[nH]cnc3C2)c1
InChi:InChI=1S/C14H14F3N3/c15-14(16,17)11-3-1-2-10(6-11)7-20-5-4-12-13(8-20)19-9-18-12/h1-3,6,9H,4-5,7-8H2,(H,18,19)
Definition date:2022-03-03
Last modified:2022-08-22
Release date:2022-05-25
Identifier:5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
I9X
I9X
Name:alpha-D-ribose-1,2-cyclic-phosphate-5-phosphate
Formula:C5 H10 O10 P2
SMILES:O[CH]1[CH](CO[P](O)(O)=O)O[CH]2O[P](O)(=O)O[CH]12
InChi:InChI=1S/C5H10O10P2/c6-3-2(1-12-16(7,8)9)13-5-4(3)14-17(10,11)15-5/h2-6H,1H2,(H,10,11)(H2,7,8,9)/t2-,3-,4-,5-/m1/s1
Synonyms:[(3aR,5R,6R,6aR)-2,6-bis(oxidanyl)-2-oxidanylidene-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3,2]dioxaphosphol-5-yl]methyl dihydrogen phosphate
Definition date:2022-03-03
Last modified:2022-08-22
Release date:2022-05-25
Identifier:[(3~{a}~{R},5~{R},6~{R},6~{a}~{R})-2,6-bis(oxidanyl)-2-oxidanylidene-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3,2]dioxaphosphol-5-yl]methyl dihydrogen phosphate
IAF
IAF
Name:2-(5-bromanyl-7-fluoranyl-2-methyl-1H-indol-3-yl)ethanamine
Formula:C11 H12 Br F N2
SMILES:Cc1[nH]c2c(F)cc(Br)cc2c1CCN
InChi:InChI=1S/C11H12BrFN2/c1-6-8(2-3-14)9-4-7(12)5-10(13)11(9)15-6/h4-5,15H,2-3,14H2,1H3
Definition date:2022-03-03
Last modified:2022-08-22
Release date:2022-05-25
Identifier:2-(5-bromanyl-7-fluoranyl-2-methyl-1~{H}-indol-3-yl)ethanamine
IB5
IB5
Name:~{N}-(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonyl-benzamide
Formula:C18 H24 N4 O3 S
SMILES:CC(C)(C)c1[nH]nc(NC(=O)c2ccc(cc2)[S](=O)(=O)N3CCCC3)c1
InChi:InChI=1S/C18H24N4O3S/c1-18(2,3)15-12-16(21-20-15)19-17(23)13-6-8-14(9-7-13)26(24,25)22-10-4-5-11-22/h6-9,12H,4-5,10-11H2,1-3H3,(H2,19,20,21,23)
Definition date:2022-03-08
Last modified:2022-08-22
Release date:2022-04-06
Identifier:~{N}-(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonyl-benzamide
IC5
IC5
Name:[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate
Formula:C11 H18 N5 O11 P2
SMILES:Cn1c[n+]([CH]2O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O)c3N=C(N)NC(=O)c13
InChi:InChI=1S/C11H17N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H5-,12,13,14,19,20,21,22,23,24)/p+1/t4-,6-,7-,10-/m1/s1
Definition date:2022-03-09
Last modified:2022-08-22
Release date:2022-05-11
Identifier:[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-9-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate
ID0
ID0
Name:N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
Formula:C9 H13 N3 O
SMILES:CNC(=O)c1n[nH]c2CCCCc12
InChi:InChI=1S/C9H13N3O/c1-10-9(13)8-6-4-2-3-5-7(6)11-12-8/h2-5H2,1H3,(H,10,13)(H,11,12)
Definition date:2022-03-10
Last modified:2022-08-22
Release date:2022-03-16
Identifier:~{N}-methyl-4,5,6,7-tetrahydro-1~{H}-indazole-3-carboxamide
IDW
IDW
Name:~{N}-[6-methyl-2-[(2~{S})-2-[3-(3-methylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine
Formula:C20 H20 N8 O S
SMILES:Cc1cc(Nc2sccn2)nc(n1)N3CCC[CH]3c4onc(c4)c5nccnc5C
InChi:InChI=1S/C20H20N8OS/c1-12-10-17(26-20-23-7-9-30-20)25-19(24-12)28-8-3-4-15(28)16-11-14(27-29-16)18-13(2)21-5-6-22-18/h5-7,9-11,15H,3-4,8H2,1-2H3,(H,23,24,25,26)/t15-/m0/s1
Definition date:2022-03-11
Last modified:2022-08-22
Release date:2022-08-17
Identifier:~{N}-[6-methyl-2-[(2~{S})-2-[3-(3-methylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine
IF3
IF3
Name:~{N}2,~{N}6,9-trimethylpurine-2,6-diamine
Formula:C8 H12 N6
SMILES:CNc1nc(NC)c2ncn(C)c2n1
InChi:InChI=1S/C8H12N6/c1-9-6-5-7(14(3)4-11-5)13-8(10-2)12-6/h4H,1-3H3,(H2,9,10,12,13)
Definition date:2022-03-16
Last modified:2022-08-22
Release date:2022-03-23
Identifier:~{N}2,~{N}6,9-trimethylpurine-2,6-diamine
IFO
IFO
Name:(3S)-4-[[2,4-bis(fluoranyl)phenyl]methoxy]-2-methyl-4-oxidanylidene-3-[[(Z)-3-oxidanylidene-2-(2-phenoxyethanoylamino)prop-1-enyl]amino]butane-2-sulfinic acid
Formula:C23 H24 F2 N2 O7 S
SMILES:CC(C)([CH](NC=C(NC(=O)COc1ccccc1)C=O)C(=O)OCc2ccc(F)cc2F)[S](O)=O
InChi:InChI=1S/C23H24F2N2O7S/c1-23(2,35(31)32)21(22(30)34-13-15-8-9-16(24)10-19(15)25)26-11-17(12-28)27-20(29)14-33-18-6-4-3-5-7-18/h3-12,21,26H,13-14H2,1-2H3,(H,27,29)(H,31,32)/b17-11-/t21-/m0/s1
Synonyms:penicillin derivative (open form)
Definition date:2022-03-17
Last modified:2022-08-22
Release date:2022-06-29
Identifier:(3~{S})-4-[[2,4-bis(fluoranyl)phenyl]methoxy]-2-methyl-4-oxidanylidene-3-[[(~{Z})-3-oxidanylidene-2-(2-phenoxyethanoylamino)prop-1-enyl]amino]butane-2-sulfinic acid
IFZ
IFZ
Name:3-bromanyl-~{N}-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
Formula:C6 H6 Br N5
SMILES:CNc1ncnc2c(Br)[nH]nc12
InChi:InChI=1S/C6H6BrN5/c1-8-6-4-3(9-2-10-6)5(7)12-11-4/h2H,1H3,(H,11,12)(H,8,9,10)
Definition date:2022-03-18
Last modified:2022-08-22
Release date:2022-03-30
Identifier:3-bromanyl-~{N}-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
0I6
0I6
Name:4-[(2R)-2-oxidanyl-3-(3,4,5-trimethylphenyl)tellanyl-propyl]selanylbenzenesulfonamide
Formula:C18 H23 N O6 S Se Te
SMILES:COc1cc([Te]C[CH](O)C[Se]c2ccc(cc2)[S](N)(=O)=O)cc(OC)c1OC
InChi:InChI=1S/C18H23NO6SSeTe/c1-23-16-8-15(9-17(24-2)18(16)25-3)28-11-12(20)10-27-14-6-4-13(5-7-14)26(19,21)22/h4-9,12,20H,10-11H2,1-3H3,(H2,19,21,22)/t12-/m1/s1
Synonyms:4-((3-(butylselanyl)-2-hydroxypropyl)selanyl)benzenesulfonamide
Definition date:2021-06-07
Last modified:2022-08-22
Release date:2022-06-22
Identifier:4-[(2~{R})-2-oxidanyl-3-(3,4,5-trimethoxyphenyl)tellanyl-propyl]selanylbenzenesulfonamide
K93
K93
Name:12-oxidanyl-9,11$l^{3}-dioxa-1$l^{4},19$l^{4},22,27$l^{4},28$l^{4}-pentaza-10$l^{6}-lutetaoctacyclo[17.5.2.1^{3,7}.1^{10,13}.0^{1,10}.0^{10,19}.0^{10,28}.0^{17,27}]octacosa-3,5,7(28),11,13,15,17(27)-heptaen-8-one
Formula:C20 H24 Lu N5 O4
SMILES:OC(=O)c1cccc(CN2CCNCCN(CC2)Cc3cccc(n3)C(=O)O[Lu])n1
InChi:InChI=1S/C20H25N5O4.Lu/c26-19(27)17-5-1-3-15(22-17)13-24-9-7-21-8-10-25(12-11-24)14-16-4-2-6-18(23-16)20(28)29
Definition date:2022-05-23
Last modified:2022-08-22
Release date:2022-08-10
Identifier:12-oxidanyl-9,11$l^{3}-dioxa-1$l^{4},19$l^{4},22,27$l^{4},28$l^{4}-pentaza-10$l^{6}-lutetaoctacyclo[17.5.2.1^{3,7}.1^{10,13}.0^{1,10}.0^{10,19}.0^{10,28}.0^{17,27}]octacosa-3,5,7(28),11,13,15,17(27)-heptaen-8-one
K9D
K9D
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-[6-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]ethyl]pentanamide
Formula:C33 H35 N5 O4 S
SMILES:O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN3C(=O)c4cccc5c(ccc(C3=O)c45)N6CCc7ccccc7C6
InChi:InChI=1S/C33H35N5O4S/c39-28(11-4-3-10-27-30-25(19-43-27)35-33(42)36-30)34-15-17-38-31(40)23-9-5-8-22-26(13-12-24(29(22)23)32(38)41)37-16-14-20-6-1-2-7-21(20)18-37/h1-2,5-9,12-13,25,27,30H,3-4,10-11,14-19H2,(H,34,39)(H2,35,36,42)/t25-,27-,30-/m0/s1
Definition date:2022-05-23
Last modified:2022-08-22
Release date:2022-06-15
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-[6-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]ethyl]pentanamide
K9R
K9R
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}-[(1~{R},3~{S})-3-[3,5-bis(sulfanylmethyl)phenyl]-2,4-bis(oxidanylidene)cyclopentyl]pentanamide
Formula:C23 H29 N3 O4 S3
SMILES:SCc1cc(CS)cc(c1)[CH]2C(=O)C[CH](NC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)C2=O
InChi:InChI=1S/C23H29N3O4S3/c27-17-8-15(22(29)20(17)14-6-12(9-31)5-13(7-14)10-32)24-19(28)4-2-1-3-18-21-16(11-33-18)25-23(30)26-21/h5-7,15-16,18,20-21,31-32H,1-4,8-11H2,(H,24,28)(H2,25,26,30)/t15-,16+,18+,20+,21+/m1/s1
Definition date:2022-05-23
Last modified:2022-08-22
Release date:2022-06-15
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}-[(1~{R},3~{S})-3-[3,5-bis(sulfanylmethyl)phenyl]-2,4-bis(oxidanylidene)cyclopentyl]pentanamide

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數據於2024-07-24公開中

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