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F6I

F6I
Name:	(4S)-N-(1H-tetrazol-5-yl)-2-[3-(trifluoromethyl)benzene-1-sulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C18 H15 F3 N6 O3 S
SMILES:	O=C(Nc1nnn[NH]1)C1CN(Cc2ccccc12)S(=O)(=O)c1cc(ccc1)C(F)(F)F
InChi:	InChI=1S/C18H15F3N6O3S/c19-18(20,21)12-5-3-6-13(8-12)31(29,30)27-9-11-4-1-2-7-14(11)15(10-27)16(28)22-17-23-25-26-24-17/h1-8,15H,9-10H2,(H2,22,23,24,25,26,28)/t15-/m1/s1
Definition date:	2021-12-14
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(4S)-N-(1H-tetrazol-5-yl)-2-[3-(trifluoromethyl)benzene-1-sulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

H8I

H8I
Name:	[2-(2,5-Dichloro-phenoxy)-pyridin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)-methanone
Formula:	C21 H16 Cl2 N2 O2
SMILES:	Clc1ccc(Cl)c(Oc2ncccc2C(=O)N3CCCc4ccccc34)c1
InChi:	InChI=1S/C21H16Cl2N2O2/c22-15-9-10-17(23)19(13-15)27-20-16(7-3-11-24-20)21(26)25-12-4-6-14-5-1-2-8-18(14)25/h1-3,5,7-11,13H,4,6,12H2
Definition date:	2022-05-20
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	[2-[2,5-bis(chloranyl)phenoxy]pyridin-3-yl]-(3,4-dihydro-2~{H}-quinolin-1-yl)methanone

5ZH

5ZH
Name:	8-(6-methoxypyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-5H-[1,2,3]triazolo[4,5-c]quinolin-4-one
Formula:	C26 H22 F3 N7 O2
SMILES:	COc1ccc(cn1)c2ccc3NC(=O)c4nnn(c5ccc(N6CCNCC6)c(c5)C(F)(F)F)c4c3c2
InChi:	InChI=1S/C26H22F3N7O2/c1-38-22-7-3-16(14-31-22)15-2-5-20-18(12-15)24-23(25(37)32-20)33-34-36(24)17-4-6-21(19(13-17)26(27,28)29)35-10-8-30-9-11-35/h2-7,12-14,30H,8-11H2,1H3,(H,32,37)
Definition date:	2021-09-03
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	8-(6-methoxypyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-5~{H}-[1,2,3]triazolo[4,5-c]quinolin-4-one

2I7

2I7
Name:	(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(3-{[3-methyl-5-(pyrimidin-2-yl)anilino]methyl}phenyl)methyl]piperidine-3,4,5-triol
Formula:	C25 H30 N4 O4
SMILES:	Cc1cc(cc(c1)NCc1cc(CN2CC(O)C(O)C(O)C2CO)ccc1)c1ncccn1
InChi:	InChI=1S/C25H30N4O4/c1-16-8-19(25-26-6-3-7-27-25)11-20(9-16)28-12-17-4-2-5-18(10-17)13-29-14-22(31)24(33)23(32)21(29)15-30/h2-11,21-24,28,30-33H,12-15H2,1H3/t21-,22+,23-,24-/m1/s1
Definition date:	2021-06-28
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(3-{[3-methyl-5-(pyrimidin-2-yl)anilino]methyl}phenyl)methyl]piperidine-3,4,5-triol

O20

O20
Name:	(2S)-tert-butoxy[(5M)-5-{2-[(2-chloro-6-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl}-4-(4,4-dimethylpiperidin-1-yl)-2-methylpyridin-3-yl]acetic acid
Formula:	C36 H46 Cl N3 O3
SMILES:	O=C(O)C(OC(C)(C)C)c1c(N2CCC(C)(C)CC2)c(cnc1C)c1ccc2CN(CCc2c1)Cc1c(C)cccc1Cl
InChi:	InChI=1S/C36H46ClN3O3/c1-23-9-8-10-30(37)29(23)22-39-16-13-25-19-26(11-12-27(25)21-39)28-20-38-24(2)31(33(34(41)42)43-35(3,4)5)32(28)40-17-14-36(6,7)15-18-40/h8-12,19-20,33H,13-18,21-22H2,1-7H3,(H,41,42)/t33-/m0/s1
Definition date:	2022-04-17
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(2S)-tert-butoxy[(5M)-5-{2-[(2-chloro-6-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl}-4-(4,4-dimethylpiperidin-1-yl)-2-methylpyridin-3-yl]acetic acid

QJG

QJG
Name:	(2S,4S)-1-(6-fluoro-2-hydroxyquinoline-4-carbonyl)-4-methylazetidine-2-carboxylic acid
Formula:	C15 H13 F N2 O4
SMILES:	OC(=O)C1CC(C)N1C(=O)c1cc(O)nc2ccc(F)cc21
InChi:	InChI=1S/C15H13FN2O4/c1-7-4-12(15(21)22)18(7)14(20)10-6-13(19)17-11-3-2-8(16)5-9(10)11/h2-3,5-7,12H,4H2,1H3,(H,17,19)(H,21,22)/t7-,12-/m0/s1
Definition date:	2022-06-14
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(2S,4S)-1-(6-fluoro-2-hydroxyquinoline-4-carbonyl)-4-methylazetidine-2-carboxylic acid

QJO

QJO
Name:	1-(2-aminopyrimidine-5-sulfonyl)-4,4-difluoro-L-proline
Formula:	C9 H10 F2 N4 O4 S
SMILES:	FC1(F)CC(C(=O)O)N(C1)S(=O)(=O)c1cnc(N)nc1
InChi:	InChI=1S/C9H10F2N4O4S/c10-9(11)1-6(7(16)17)15(4-9)20(18,19)5-2-13-8(12)14-3-5/h2-3,6H,1,4H2,(H,16,17)(H2,12,13,14)/t6-/m0/s1
Definition date:	2022-06-14
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	1-(2-aminopyrimidine-5-sulfonyl)-4,4-difluoro-L-proline

QK6

QK6
Name:	[(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid
Formula:	C16 H15 F N4 O3
SMILES:	O=C(O)CC1CN(CCO1)c1ncnc2[NH]c3cc(F)ccc3c12
InChi:	InChI=1S/C16H15FN4O3/c17-9-1-2-11-12(5-9)20-15-14(11)16(19-8-18-15)21-3-4-24-10(7-21)6-13(22)23/h1-2,5,8,10H,3-4,6-7H2,(H,22,23)(H,18,19,20)/t10-/m1/s1
Definition date:	2022-06-14
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	[(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid

QTO

QTO
Name:	(8S)-6-(6-anilinopyrimidin-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid
Formula:	C18 H19 F N4 O2
SMILES:	O=C(O)C1(F)CN(CC21CCC2)c1cc(Nc2ccccc2)ncn1
InChi:	InChI=1S/C18H19FN4O2/c19-18(16(24)25)11-23(10-17(18)7-4-8-17)15-9-14(20-12-21-15)22-13-5-2-1-3-6-13/h1-3,5-6,9,12H,4,7-8,10-11H2,(H,24,25)(H,20,21,22)/t18-/m0/s1
Definition date:	2022-06-14
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(8S)-6-(6-anilinopyrimidin-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid

R0L

R0L
Name:	(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholine-2-carboxylic acid
Formula:	C15 H13 F N4 O3
SMILES:	O=C(O)C1CN(CCO1)c1ncnc2[NH]c3cc(F)ccc3c12
InChi:	InChI=1S/C15H13FN4O3/c16-8-1-2-9-10(5-8)19-13-12(9)14(18-7-17-13)20-3-4-23-11(6-20)15(21)22/h1-2,5,7,11H,3-4,6H2,(H,21,22)(H,17,18,19)/t11-/m1/s1
Definition date:	2022-06-14
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholine-2-carboxylic acid

R9U

R9U
Name:	(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-N-(methanesulfonyl)morpholine-2-carboxamide
Formula:	C16 H16 F N5 O4 S
SMILES:	CS(=O)(=O)NC(=O)C1CN(CCO1)c1ncnc2[NH]c3cc(F)ccc3c12
InChi:	InChI=1S/C16H16FN5O4S/c1-27(24,25)21-16(23)12-7-22(4-5-26-12)15-13-10-3-2-9(17)6-11(10)20-14(13)18-8-19-15/h2-3,6,8,12H,4-5,7H2,1H3,(H,21,23)(H,18,19,20)/t12-/m1/s1
Definition date:	2022-06-22
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-N-(methanesulfonyl)morpholine-2-carboxamide

RA3

RA3
Name:	[(2R,6R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-(hydroxymethyl)morpholin-2-yl]acetic acid
Formula:	C17 H17 F N4 O4
SMILES:	OCC1CN(CC(CC(=O)O)O1)c1ncnc2[NH]c3cc(F)ccc3c12
InChi:	InChI=1S/C17H17FN4O4/c18-9-1-2-12-13(3-9)21-16-15(12)17(20-8-19-16)22-5-10(4-14(24)25)26-11(6-22)7-23/h1-3,8,10-11,23H,4-7H2,(H,24,25)(H,19,20,21)/t10-,11-/m1/s1
Definition date:	2022-06-22
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	[(2R,6R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-(hydroxymethyl)morpholin-2-yl]acetic acid

RBB

RBB
Name:	[(2R)-6,6-dimethyl-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid
Formula:	C18 H20 N4 O3
SMILES:	OC(=O)CC1CN(CC(C)(C)O1)c1ncnc2[NH]c3ccccc3c21
InChi:	InChI=1S/C18H20N4O3/c1-18(2)9-22(8-11(25-18)7-14(23)24)17-15-12-5-3-4-6-13(12)21-16(15)19-10-20-17/h3-6,10-11H,7-9H2,1-2H3,(H,23,24)(H,19,20,21)/t11-/m1/s1
Definition date:	2022-06-22
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	[(2R)-6,6-dimethyl-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid

RBO

RBO
Name:	[(2R)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid
Formula:	C16 H16 N4 O3
SMILES:	O=C(O)CC1CN(CCO1)c1ncnc2[NH]c3ccccc3c12
InChi:	InChI=1S/C16H16N4O3/c21-13(22)7-10-8-20(5-6-23-10)16-14-11-3-1-2-4-12(11)19-15(14)17-9-18-16/h1-4,9-10H,5-8H2,(H,21,22)(H,17,18,19)/t10-/m1/s1
Definition date:	2022-06-22
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	[(2R)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid

RC3

RC3
Name:	[(2S)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid
Formula:	C16 H16 N4 O3
SMILES:	O=C(O)CC1CN(CCO1)c1ncnc2[NH]c3ccccc3c12
InChi:	InChI=1S/C16H16N4O3/c21-13(22)7-10-8-20(5-6-23-10)16-14-11-3-1-2-4-12(11)19-15(14)17-9-18-16/h1-4,9-10H,5-8H2,(H,21,22)(H,17,18,19)/t10-/m0/s1
Definition date:	2022-06-22
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	[(2S)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid

RF0

RF0
Name:	[(2S,6S)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-methoxymorpholin-2-yl]methanol
Formula:	C16 H17 F N4 O3
SMILES:	COC1CN(CC(CO)O1)c1ncnc2[NH]c3cc(F)ccc3c12
InChi:	InChI=1S/C16H17FN4O3/c1-23-13-6-21(5-10(7-22)24-13)16-14-11-3-2-9(17)4-12(11)20-15(14)18-8-19-16/h2-4,8,10,13,22H,5-7H2,1H3,(H,18,19,20)/t10-,13-/m0/s1
Definition date:	2022-06-22
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	[(2S,6S)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-methoxymorpholin-2-yl]methanol

RG5

RG5
Name:	7-fluoro-4-[(2R)-2-(1H-tetrazol-5-yl)morpholin-4-yl]-9H-pyrimido[4,5-b]indole
Formula:	C15 H13 F N8 O
SMILES:	Fc1ccc2c3c(ncnc3[NH]c2c1)N1CC(OCC1)c1nnn[NH]1
InChi:	InChI=1S/C15H13FN8O/c16-8-1-2-9-10(5-8)19-14-12(9)15(18-7-17-14)24-3-4-25-11(6-24)13-20-22-23-21-13/h1-2,5,7,11H,3-4,6H2,(H,17,18,19)(H,20,21,22,23)/t11-/m1/s1
Definition date:	2022-06-22
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	7-fluoro-4-[(2R)-2-(1H-tetrazol-5-yl)morpholin-4-yl]-9H-pyrimido[4,5-b]indole

RI7

RI7
Name:	methyl [(2S)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate
Formula:	C17 H17 F N4 O3
SMILES:	O=C(OC)CC1CN(CCO1)c1ncnc2[NH]c3cc(F)ccc3c12
InChi:	InChI=1S/C17H17FN4O3/c1-24-14(23)7-11-8-22(4-5-25-11)17-15-12-3-2-10(18)6-13(12)21-16(15)19-9-20-17/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,19,20,21)/t11-/m0/s1
Definition date:	2022-06-23
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	methyl [(2S)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate

RIK

RIK
Name:	3-[(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]propanoic acid
Formula:	C17 H17 F N4 O3
SMILES:	O=C(O)CCC1CN(CCO1)c1ncnc2[NH]c3cc(F)ccc3c12
InChi:	InChI=1S/C17H17FN4O3/c18-10-1-3-12-13(7-10)21-16-15(12)17(20-9-19-16)22-5-6-25-11(8-22)2-4-14(23)24/h1,3,7,9,11H,2,4-6,8H2,(H,23,24)(H,19,20,21)/t11-/m1/s1
Definition date:	2022-06-23
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	3-[(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]propanoic acid

08N

08N
Name:	noscapine
Formula:	C22 H23 N O7
SMILES:	COc1c2OCOc2cc2CCN(C)C(C3OC(=O)c4c(OC)c(ccc43)OC)c12
InChi:	InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1
Synonyms:	(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-benzofuran-1(3H)-one
Definition date:	2021-06-07
Last modified:	2022-06-24
Release date:	2022-06-29
Identifier:	(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-benzofuran-1(3H)-one

08V

08V
Name:	glaucine
Formula:	C21 H25 N O4
SMILES:	COc1cc2c(CC3c4c(CCN3C)cc(OC)c(OC)c24)cc1OC
InChi:	InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/t15-/m0/s1
Synonyms:	(6aS,11aM)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
Definition date:	2021-06-07
Last modified:	2022-06-24
Release date:	2022-06-29
Identifier:	(6aS,11aM)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline

P4V

P4V
Name:	rotundine
Formula:	C21 H25 N O4
SMILES:	COc1c2CN3CCc4cc(OC)c(OC)cc4C3Cc2ccc1OC
InChi:	InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m1/s1
Definition date:	2022-05-24
Last modified:	2022-06-24
Release date:	2022-06-29
Identifier:	(7R,13aR)-2,3,9,10-tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinoline

HWP

HWP
Name:	[(E,2S,3R)-2-(hexadecanoylamino)-3-oxidanyl-octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
Formula:	C39 H79 N2 O6 P
SMILES:	CCCCCCCCCCCCCCCC(=O)N[CH](CO[P]([O-])(=O)OCC[N+](C)(C)C)[CH](O)C=CCCCCCCCCCCCCC
InChi:	InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+/t37-,38+/m0/s1
Synonyms:	N-Palmitoylsphingomyelin
Definition date:	2022-05-27
Last modified:	2022-06-17
Release date:	2022-06-22
Identifier:	[(~{E},2~{S},3~{R})-2-(hexadecanoylamino)-3-oxidanyl-octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

G7R

G7R
Name:	4-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxyquinazolin-2-amine
Formula:	C31 H36 N4 O6
SMILES:	COc1ccc(cc1OC)CCNc1nc2cc(OC)c(OC)cc2c(n1)N1Cc2cc(OC)c(cc2CC1)OC
InChi:	InChI=1S/C31H36N4O6/c1-36-24-8-7-19(13-25(24)37-2)9-11-32-31-33-23-17-29(41-6)28(40-5)16-22(23)30(34-31)35-12-10-20-14-26(38-3)27(39-4)15-21(20)18-35/h7-8,13-17H,9-12,18H2,1-6H3,(H,32,33,34)
Definition date:	2021-12-17
Last modified:	2022-06-10
Release date:	2022-06-15
Identifier:	4-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxyquinazolin-2-amine

E3W

E3W
Name:	4'-{[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]amino}-4-(benzyloxy)[1,1'-biphenyl]-3-carboxylic acid
Formula:	C29 H25 N7 O6 S
SMILES:	O=C(Nc1ccc(cc1)c1ccc(OCc2ccccc2)c(c1)C(=O)O)n1nc(Nc2ccc(cc2)S(N)(=O)=O)nc1N
InChi:	InChI=1S/C29H25N7O6S/c30-27-34-28(32-21-11-13-23(14-12-21)43(31,40)41)35-36(27)29(39)33-22-9-6-19(7-10-22)20-8-15-25(24(16-20)26(37)38)42-17-18-4-2-1-3-5-18/h1-16H,17H2,(H,33,39)(H,37,38)(H2,31,40,41)(H3,30,32,34,35)
Definition date:	2021-12-01
Last modified:	2022-06-10
Release date:	2022-06-15
Identifier:	4'-{[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]amino}-4-(benzyloxy)[1,1'-biphenyl]-3-carboxylic acid

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222415

數據於2024-07-10公開中

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