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H3F

H3F
Name:	Tafenoquine
Formula:	C24 H28 F3 N3 O3
SMILES:	COc1cc(C)c2c(Oc3cccc(c3)C(F)(F)F)c(OC)cc(N[CH](C)CCCN)c2n1
InChi:	InChI=1S/C24H28F3N3O3/c1-14-11-20(32-4)30-22-18(29-15(2)7-6-10-28)13-19(31-3)23(21(14)22)33-17-9-5-8-16(12-17)24(25,26)27/h5,8-9,11-13,15,29H,6-7,10,28H2,1-4H3/t15-/m0/s1
Synonyms:	(4S)-N4-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine
Definition date:	2020-10-30
Last modified:	2021-11-05
Release date:	2021-11-10
Identifier:	(4~{S})-~{N}4-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine

H3L

H3L
Name:	(1S)-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine
Formula:	C5 H10 N4
SMILES:	C[CH](N)c1ncnn1C
InChi:	InChI=1S/C5H10N4/c1-4(6)5-7-3-8-9(5)2/h3-4H,6H2,1-2H3/t4-/m0/s1
Definition date:	2020-10-30
Last modified:	2021-11-05
Release date:	2021-11-10
Identifier:	(1~{S})-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine

H5R

H5R
Name:	2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine
Formula:	C21 H24 N2 O2 S
SMILES:	COc1ccc2nc3ccc(OC)cc3c(SCC4CCNCC4)c2c1
InChi:	InChI=1S/C21H24N2O2S/c1-24-15-3-5-19-17(11-15)21(26-13-14-7-9-22-10-8-14)18-12-16(25-2)4-6-20(18)23-19/h3-6,11-12,14,22H,7-10,13H2,1-2H3
Definition date:	2020-11-16
Last modified:	2021-11-05
Release date:	2021-11-10
Identifier:	2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine

H69

H69
Name:	6-[4-(3,4-dichlorophenyl)piperidine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione
Formula:	C16 H15 Cl2 N3 O3
SMILES:	O=C(C1=CC(=O)NC(=O)N1)N1CCC(CC1)c1ccc(Cl)c(Cl)c1
InChi:	InChI=1S/C16H15Cl2N3O3/c17-11-2-1-10(7-12(11)18)9-3-5-21(6-4-9)15(23)13-8-14(22)20-16(24)19-13/h1-2,7-9H,3-6H2,(H2,19,20,22,24)
Definition date:	2021-07-30
Last modified:	2021-11-05
Release date:	2021-11-10
Identifier:	6-[4-(3,4-dichlorophenyl)piperidine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione

QOD

QOD
Name:	(3R)-N-[(2S,3R)-1-(alpha-D-galactopyranosyloxy)-3-hydroxy-15-methylhexadecan-2-yl]-3-hydroxyheptadecanamide
Formula:	C40 H79 N O9
SMILES:	C(C(NC(=O)CC(CCCCCCCCCCCCCC)O)C(CCCCCCCCCCCC(C)C)O)OC1OC(C(C(C1O)O)O)CO
InChi:	InChI=1S/C40H79NO9/c1-4-5-6-7-8-9-10-11-14-17-20-23-26-32(43)28-36(45)41-33(30-49-40-39(48)38(47)37(46)35(29-42)50-40)34(44)27-24-21-18-15-12-13-16-19-22-25-31(2)3/h31-35,37-40,42-44,46-48H,4-30H2,1-3H3,(H,41,45)/t32-,33+,34-,35-,37+,38+,39-,40+/m1/s1
Definition date:	2019-12-02
Last modified:	2021-11-05
Release date:	2021-11-10
Identifier:	(3R)-N-[(2S,3R)-1-(alpha-D-galactopyranosyloxy)-3-hydroxy-15-methylhexadecan-2-yl]-3-hydroxyheptadecanamide

RQW

RQW
Name:	(1~{S},5~{S},6~{R})-10-(1,3-benzothiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
Formula:	C23 H26 N4 O4 S2
SMILES:	COC[CH]1CN(Cc2ccccn2)C(=O)[CH]3CCC[CH]1N3[S](=O)(=O)c4ccc5ncsc5c4
InChi:	InChI=1S/C23H26N4O4S2/c1-31-14-16-12-26(13-17-5-2-3-10-24-17)23(28)21-7-4-6-20(16)27(21)33(29,30)18-8-9-19-22(11-18)32-15-25-19/h2-3,5,8-11,15-16,20-21H,4,6-7,12-14H2,1H3/t16-,20-,21+/m1/s1
Synonyms:	(1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
Definition date:	2020-10-20
Last modified:	2021-11-05
Release date:	2021-11-10
Identifier:	(1~{S},5~{S},6~{R})-10-(1,3-benzothiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

RRZ

RRZ
Name:	2-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethenyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]ethanoic acid
Formula:	C18 H20 Cl2 N2 O5 S
SMILES:	OC(=O)CN1C[CH](C=C)[CH]2CCC[CH](N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3)C1=O
InChi:	InChI=1S/C18H20Cl2N2O5S/c1-2-11-9-21(10-17(23)24)18(25)16-5-3-4-15(11)22(16)28(26,27)14-7-12(19)6-13(20)8-14/h2,6-8,11,15-16H,1,3-5,9-10H2,(H,23,24)/t11-,15+,16-/m0/s1
Synonyms:	((1S,5S,6R)-10-((3,5-dichlorophenyl)sulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)acetic acid
Definition date:	2020-10-20
Last modified:	2021-11-05
Release date:	2021-11-10
Identifier:	2-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethenyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]ethanoic acid

RSB

RSB
Name:	(1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
Formula:	C24 H28 N4 O4 S2
SMILES:	COC[CH]1CN([CH](C)c2ccccn2)C(=O)[CH]3CCC[CH]1N3[S](=O)(=O)c4ccc5ncsc5c4
InChi:	InChI=1S/C24H28N4O4S2/c1-16(19-6-3-4-11-25-19)27-13-17(14-32-2)21-7-5-8-22(24(27)29)28(21)34(30,31)18-9-10-20-23(12-18)33-15-26-20/h3-4,6,9-12,15-17,21-22H,5,7-8,13-14H2,1-2H3/t16-,17+,21+,22-/m0/s1
Synonyms:	(1~{S},5~{S},6~{R})-10-(1,3-benzothiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-[(1~{S})-1-pyridin-2-ylethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
Definition date:	2020-10-20
Last modified:	2021-11-05
Release date:	2021-11-10
Identifier:	(1~{S},5~{S},6~{R})-10-(1,3-benzothiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-[(1~{S})-1-pyridin-2-ylethyl]-3,10-diazabicyclo[4.3.1]decan-2-one

P62

P62
Name:	5-[(4-chlorophenyl)methyl]-6-[[2-(dimethylamino)ethylamino]methyl]-4-oxidanyl-1~{H}-pyrimidine-2-thione
Formula:	C16 H21 Cl N4 O S
SMILES:	CN(C)CCNCC1=C(Cc2ccc(Cl)cc2)C(=NC(=S)N1)O
InChi:	InChI=1S/C16H21ClN4OS/c1-21(2)8-7-18-10-14-13(15(22)20-16(23)19-14)9-11-3-5-12(17)6-4-11/h3-6,18H,7-10H2,1-2H3,(H2,19,20,22,23)
Definition date:	2020-12-02
Last modified:	2021-11-05
Release date:	2021-11-10
Identifier:	5-[(4-chlorophenyl)methyl]-6-[[2-(dimethylamino)ethylamino]methyl]-4-oxidanyl-1~{H}-pyrimidine-2-thione

U48

U48
Name:	5-METHYL-2'-DEOXY-N3-PROTONATED CYTIDINE-5'-MONOPHOSPHATE
Formula:	C10 H17 N3 O7 P
SMILES:	CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)[NH+]=C1N
InChi:	InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/p+1/t6-,7+,8+/m0/s1
Synonyms:	[(2~{R},3~{S},5~{R})-5-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-3-ium-1-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
Definition date:	2021-01-20
Last modified:	2021-11-05
Release date:	2021-11-10
Identifier:	[(2~{R},3~{S},5~{R})-5-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-3-ium-1-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

ZRP

ZRP
Name:	4-anilino-6-(hexylamino)-N-methylquinoline-3-carboxamide
Formula:	C23 H28 N4 O
SMILES:	CNC(=O)c1cnc2ccc(cc2c1Nc1ccccc1)NCCCCCC
InChi:	InChI=1S/C23H28N4O/c1-3-4-5-9-14-25-18-12-13-21-19(15-18)22(20(16-26-21)23(28)24-2)27-17-10-7-6-8-11-17/h6-8,10-13,15-16,25H,3-5,9,14H2,1-2H3,(H,24,28)(H,26,27)
Definition date:	2021-05-25
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	4-anilino-6-(hexylamino)-N-methylquinoline-3-carboxamide

ZRV

ZRV
Name:	4-anilino-6-[4-(butylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-7-fluoroquinoline-3-carboxamide
Formula:	C30 H28 F2 N4 O2
SMILES:	CCCCNC(=O)c1ccc(cc1F)c1cc2c(Nc3ccccc3)c(cnc2cc1F)C(=O)NC1CC1
InChi:	InChI=1S/C30H28F2N4O2/c1-2-3-13-33-29(37)21-12-9-18(14-25(21)31)22-15-23-27(16-26(22)32)34-17-24(30(38)36-20-10-11-20)28(23)35-19-7-5-4-6-8-19/h4-9,12,14-17,20H,2-3,10-11,13H2,1H3,(H,33,37)(H,34,35)(H,36,38)
Definition date:	2021-05-27
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	4-anilino-6-[4-(butylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-7-fluoroquinoline-3-carboxamide

V84

V84
Name:	2-amino-5-{2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-2,3-dihydro-1H-isoindol-5-yl}-N-(trans-3-hydroxycyclobutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C25 H28 N6 O3
SMILES:	CC(N1Cc5c(C1=O)c(cc(c4nc3n(nc(c3C(=O)NC2CC(O)C2)N)cc4)c5)C)C6CC6
InChi:	InChI=1S/C25H28N6O3/c1-12-7-15(8-16-11-30(25(34)20(12)16)13(2)14-3-4-14)19-5-6-31-23(28-19)21(22(26)29-31)24(33)27-17-9-18(32)10-17/h5-8,13-14,17-18,32H,3-4,9-11H2,1-2H3,(H2,26,29)(H,27,33)/t13-,17-,18-/m0/s1
Definition date:	2020-07-14
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	2-amino-5-{2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-2,3-dihydro-1H-isoindol-5-yl}-N-(trans-3-hydroxycyclobutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

1I8

1I8
Name:	(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxidanylidene-propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Formula:	C33 H41 Cl N6 O2
SMILES:	Clc1ccc(C[CH](NC(=O)[CH]2Cc3ccccc3CN2)C(=O)N4CCC(CC4)(Cn5cncn5)C6CCCCC6)cc1
InChi:	InChI=1S/C33H41ClN6O2/c34-28-12-10-24(11-13-28)18-30(38-31(41)29-19-25-6-4-5-7-26(25)20-36-29)32(42)39-16-14-33(15-17-39,21-40-23-35-22-37-40)27-8-2-1-3-9-27/h4-7,10-13,22-23,27,29-30,36H,1-3,8-9,14-21H2,(H,38,41)/t29-,30-/m1/s1
Definition date:	2021-06-23
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	(3~{R})-~{N}-[(2~{R})-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxidanylidene-propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

1J0

1J0
Name:	Collinone
Formula:	C27 H18 O12
SMILES:	COC1=CC(=O)C2=C(C1=O)C(=O)C3=C(O)[C]4(O)c5c(O)c6C(=O)OC(=Cc6cc5CC[C]4(O)C(=C3C2=O)O)C
InChi:	InChI=1S/C27H18O12/c1-8-5-10-6-9-3-4-26(36)23(33)16-17(24(34)27(26,37)18(9)22(32)13(10)25(35)39-8)21(31)15-14(20(16)30)11(28)7-12(38-2)19(15)29/h5-7,32-34,36-37H,3-4H2,1-2H3/t26-,27+/m0/s1
Synonyms:	135469160
Definition date:	2021-06-12
Last modified:	2021-10-29
Release date:	2021-11-03

1JW

1JW
Name:	(2S)-hexane-1,2,6-triol
Formula:	C6 H14 O3
SMILES:	OCCCC[CH](O)CO
InChi:	InChI=1S/C6H14O3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2/t6-/m0/s1
Synonyms:	(-)-1,2,6-Hexanetriol
Definition date:	2021-06-12
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	(2~{S})-hexane-1,2,6-triol

0IM

0IM
Name:	1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
Formula:	C11 H7 F3 N2 O2
SMILES:	OC(=O)c1cnn(c2ccccc2)c1C(F)(F)F
InChi:	InChI=1S/C11H7F3N2O2/c12-11(13,14)9-8(10(17)18)6-15-16(9)7-4-2-1-3-5-7/h1-6H,(H,17,18)
Definition date:	2021-06-07
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid

0JI

0JI
Name:	5-methyl-1-phenyl-1,2,3-triazole-4-carboxylic acid
Formula:	C10 H9 N3 O2
SMILES:	Cc1n(nnc1C(O)=O)c2ccccc2
InChi:	InChI=1S/C10H9N3O2/c1-7-9(10(14)15)11-12-13(7)8-5-3-2-4-6-8/h2-6H,1H3,(H,14,15)
Definition date:	2021-06-10
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	5-methyl-1-phenyl-1,2,3-triazole-4-carboxylic acid

79I

79I
Name:	3-[(2S)-2-azanyl-3-azanylidene-propyl]pyrrolidin-2-one
Formula:	C7 H13 N3 O
SMILES:	N[CH](C[CH]1CCNC1=O)C=N
InChi:	InChI=1S/C7H13N3O/c8-4-6(9)3-5-1-2-10-7(5)11/h4-6,8H,1-3,9H2,(H,10,11)/b8-4+/t5-,6-/m0/s1
Definition date:	2021-09-28
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	(3~{S})-3-[(2~{S})-2-azanyl-3-azanylidene-propyl]pyrrolidin-2-one

86C

86C
Name:	4-[5-(2-chloro-6-fluoroanilino)-6-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-(oxetan-3-yl)thiophene-2-carboxamide
Formula:	C21 H17 Cl F N5 O2 S
SMILES:	Fc1cccc(Cl)c1Nc1cc2cnn(c3cc(sc3)C(=O)NC3COC3)c2nc1C
InChi:	InChI=1S/C21H17ClFN5O2S/c1-11-17(27-19-15(22)3-2-4-16(19)23)5-12-7-24-28(20(12)25-11)14-6-18(31-10-14)21(29)26-13-8-30-9-13/h2-7,10,13,27H,8-9H2,1H3,(H,26,29)
Definition date:	2021-09-08
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	4-[5-(2-chloro-6-fluoroanilino)-6-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-(oxetan-3-yl)thiophene-2-carboxamide

GZM

GZM
Name:	4-[(3',5'-dichloro[1,1'-biphenyl]-4-yl)methyl]-N-ethyl-1-(methoxyacetyl)piperidine-4-carboxamide
Formula:	C24 H28 Cl2 N2 O3
SMILES:	O=C(COC)N1CCC(Cc2ccc(cc2)c2cc(Cl)cc(Cl)c2)(CC1)C(=O)NCC
InChi:	InChI=1S/C24H28Cl2N2O3/c1-3-27-23(30)24(8-10-28(11-9-24)22(29)16-31-2)15-17-4-6-18(7-5-17)19-12-20(25)14-21(26)13-19/h4-7,12-14H,3,8-11,15-16H2,1-2H3,(H,27,30)
Definition date:	2018-06-08
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	4-[(3',5'-dichloro[1,1'-biphenyl]-4-yl)methyl]-N-ethyl-1-(methoxyacetyl)piperidine-4-carboxamide

3I3

3I3
Name:	4-[7-(methanesulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
Formula:	C19 H20 F3 N5 O2 S
SMILES:	CS(=O)(=O)c1cccc2c1[NH]cc2c1nc(ncc1C(F)(F)F)NC1CCCNC1
InChi:	InChI=1S/C19H20F3N5O2S/c1-30(28,29)15-6-2-5-12-13(9-24-17(12)15)16-14(19(20,21)22)10-25-18(27-16)26-11-4-3-7-23-8-11/h2,5-6,9-11,23-24H,3-4,7-8H2,1H3,(H,25,26,27)/t11-/m0/s1
Definition date:	2021-07-05
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	4-[7-(methanesulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

QGJ

QGJ
Name:	1-(2-deoxy-5-O-phosphono-beta-D-threo-pentofuranosyl)-2,4-dioxo-N-(3-phenylpropyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
Formula:	C19 H24 N3 O9 P
SMILES:	C1(CC(C(COP(=O)(O)O)O1)O)N2C(=O)NC(C(=C2)C(NCCCc3ccccc3)=O)=O
InChi:	InChI=1S/C19H24N3O9P/c23-14-9-16(31-15(14)11-30-32(27,28)29)22-10-13(18(25)21-19(22)26)17(24)20-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,10,14-16,23H,4,7-9,11H2,(H,20,24)(H,21,25,26)(H2,27,28,29)/t14-,15-,16-/m1/s1
Definition date:	2019-10-28
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	1-(2-deoxy-5-O-phosphono-beta-D-threo-pentofuranosyl)-2,4-dioxo-N-(3-phenylpropyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

98C

98C
Name:	N,N~2~-bis[(4-methoxyphenyl)methyl]glycinamide
Formula:	C18 H22 N2 O3
SMILES:	COc1ccc(CNCC(=O)NCc2ccc(OC)cc2)cc1
InChi:	InChI=1S/C18H22N2O3/c1-22-16-7-3-14(4-8-16)11-19-13-18(21)20-12-15-5-9-17(23-2)10-6-15/h3-10,19H,11-13H2,1-2H3,(H,20,21)
Definition date:	2021-10-05
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	N,N~2~-bis[(4-methoxyphenyl)methyl]glycinamide

6I7

6I7
Name:	5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazole
Formula:	C25 H29 Cl N2 O2
SMILES:	COc1ccccc1n2nc(cc2c3ccc(Cl)cc3)C4CC(C)(C)OC(C)(C)C4
InChi:	InChI=1S/C25H29ClN2O2/c1-24(2)15-18(16-25(3,4)30-24)20-14-22(17-10-12-19(26)13-11-17)28(27-20)21-8-6-7-9-23(21)29-5/h6-14,18H,15-16H2,1-5H3
Definition date:	2021-09-14
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazole

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234785

數據於2025-04-16公開中

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