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CBB

CBB
Name:	1-(3-CARBAMIMIDOYL-BENZYL)-1H-INDOLE-2-CARBOXYLIC ACID 3-CARBAMIMIDOYL-BENZYLESTER
Formula:	C25 H23 N5 O2
SMILES:	NC(=N)c1cccc(COC(=O)c2cc3ccccc3n2Cc4cccc(c4)C(N)=N)c1
InChi:	InChI=1S/C25H23N5O2/c26-23(27)19-8-3-5-16(11-19)14-30-21-10-2-1-7-18(21)13-22(30)25(31)32-15-17-6-4-9-20(12-17)24(28)29/h1-13H,14-15H2,(H3,26,27)(H3,28,29)
Synonyms:	(3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxylate
Definition date:	2002-05-15
Last modified:	2021-10-18
Identifier:	(3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxylate

ZMY

ZMY
Name:	(9aP,12aR)-4-(2,2-difluoropropyl)-12-{[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]amino}-7-(trifluoromethyl)-4,5-dihydro-3H-2,4,8,11,12a-pentaazabenzo[4,5]cycloocta[1,2,3-cd]inden-3-one
Formula:	C26 H20 F6 N6 O2
SMILES:	FC(F)(F)c1ncc2c3cnc(NCc4c(F)ccc5OCCc45)n4cnc(c34)C(=O)N(CC(C)(F)F)Cc2c1
InChi:	InChI=1S/C26H20F6N6O2/c1-25(28,29)11-37-10-13-6-20(26(30,31)32)33-7-15(13)17-9-35-24(38-12-36-21(22(17)38)23(37)39)34-8-16-14-4-5-40-19(14)3-2-18(16)27/h2-3,6-7,9,12H,4-5,8,10-11H2,1H3,(H,34,35)
Definition date:	2021-05-11
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	(9aP,12aR)-4-(2,2-difluoropropyl)-12-{[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]amino}-7-(trifluoromethyl)-4,5-dihydro-3H-2,4,8,11,12a-pentaazabenzo[4,5]cycloocta[1,2,3-cd]inden-3-one

ZNG

ZNG
Name:	(9aM,12aS)-12-{[(5-fluoro-1-benzofuran-4-yl)methyl]amino}-7-(trifluoromethyl)-4,5-dihydro-3H-2,4,11,12a-tetraazabenzo[4,5]cycloocta[1,2,3-cd]inden-3-one
Formula:	C24 H15 F4 N5 O2
SMILES:	FC(F)(F)c1ccc2c3cnc(NCc4c(F)ccc5occc45)n4cnc(c34)C(=O)NCc2c1
InChi:	InChI=1S/C24H15F4N5O2/c25-18-3-4-19-15(5-6-35-19)16(18)9-30-23-31-10-17-14-2-1-13(24(26,27)28)7-12(14)8-29-22(34)20-21(17)33(23)11-32-20/h1-7,10-11H,8-9H2,(H,29,34)(H,30,31)
Definition date:	2021-05-11
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	(9aM,12aS)-12-{[(5-fluoro-1-benzofuran-4-yl)methyl]amino}-7-(trifluoromethyl)-4,5-dihydro-3H-2,4,11,12a-tetraazabenzo[4,5]cycloocta[1,2,3-cd]inden-3-one

L30

L30
Name:	N-(naphthalen-1-yl)pyridine-3-carboxamide
Formula:	C16 H12 N2 O
SMILES:	O=C(Nc1cccc2ccccc21)c1cccnc1
InChi:	InChI=1S/C16H12N2O/c19-16(13-7-4-10-17-11-13)18-15-9-3-6-12-5-1-2-8-14(12)15/h1-11H,(H,18,19)
Definition date:	2021-10-08
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	N-(naphthalen-1-yl)pyridine-3-carboxamide

1AS

1AS
Name:	(~{E})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
Formula:	C35 H33 F O8
SMILES:	COc1c(CC=C(C)C)c2C(=O)c3c(Oc2cc1OCc4ccc(F)cc4)cc5OC(C)(C)C=Cc5c3OCC=CC(O)=O
InChi:	InChI=1S/C35H33FO8/c1-20(2)8-13-24-30-26(18-28(33(24)40-5)42-19-21-9-11-22(36)12-10-21)43-27-17-25-23(14-15-35(3,4)44-25)34(31(27)32(30)39)41-16-6-7-29(37)38/h6-12,14-15,17-18H,13,16,19H2,1-5H3,(H,37,38)/b7-6+
Definition date:	2021-06-17
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	(~{E})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid

1GF

1GF
Name:	(~{Z})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
Formula:	C35 H33 F O8
SMILES:	COc1c(CC=C(C)C)c2C(=O)c3c(Oc2cc1OCc4ccc(F)cc4)cc5OC(C)(C)C=Cc5c3OCC=CC(O)=O
InChi:	InChI=1S/C35H33FO8/c1-20(2)8-13-24-30-26(18-28(33(24)40-5)42-19-21-9-11-22(36)12-10-21)43-27-17-25-23(14-15-35(3,4)44-25)34(31(27)32(30)39)41-16-6-7-29(37)38/h6-12,14-15,17-18H,13,16,19H2,1-5H3,(H,37,38)/b7-6-
Definition date:	2021-06-21
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	(~{Z})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid

H0U

H0U
Name:	~{N}-[5-(5-cyanothiophen-2-yl)-2-methyl-phenyl]-4-methyl-benzenesulfonamide
Formula:	C19 H16 N2 O2 S2
SMILES:	Cc1ccc(cc1)[S](=O)(=O)Nc2cc(ccc2C)c3sc(cc3)C#N
InChi:	InChI=1S/C19H16N2O2S2/c1-13-3-8-17(9-4-13)25(22,23)21-18-11-15(6-5-14(18)2)19-10-7-16(12-20)24-19/h3-11,21H,1-2H3
Definition date:	2020-10-20
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	~{N}-[5-(5-cyanothiophen-2-yl)-2-methyl-phenyl]-4-methyl-benzenesulfonamide

H1C

H1C
Name:	methyl ~{N}-(5-butyl-1~{H}-benzimidazol-2-yl)carbamate
Formula:	C13 H17 N3 O2
SMILES:	CCCCc1ccc2[nH]c(NC(=O)OC)nc2c1
InChi:	InChI=1S/C13H17N3O2/c1-3-4-5-9-6-7-10-11(8-9)15-12(14-10)16-13(17)18-2/h6-8H,3-5H2,1-2H3,(H2,14,15,16,17)
Definition date:	2020-10-20
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	methyl ~{N}-(5-butyl-1~{H}-benzimidazol-2-yl)carbamate

H1F

H1F
Name:	5-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
Formula:	C19 H21 N3 O3 S
SMILES:	COc1cc(cc(OC)c1OC)[CH]2CC(=NN2C(N)=S)c3ccccc3
InChi:	InChI=1S/C19H21N3O3S/c1-23-16-9-13(10-17(24-2)18(16)25-3)15-11-14(21-22(15)19(20)26)12-7-5-4-6-8-12/h4-10,15H,11H2,1-3H3,(H2,20,26)
Definition date:	2020-10-20
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	5-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide

H1O

H1O
Name:	2-(1-methylindol-4-yl)-7-(3,4,5-trimethoxyphenyl)-1~{H}-benzimidazole
Formula:	C25 H23 N3 O3
SMILES:	COc1cc(cc(OC)c1OC)c2cccc3nc([nH]c23)c4cccc5n(C)ccc45
InChi:	InChI=1S/C25H23N3O3/c1-28-12-11-17-18(8-6-10-20(17)28)25-26-19-9-5-7-16(23(19)27-25)15-13-21(29-2)24(31-4)22(14-15)30-3/h5-14H,1-4H3,(H,26,27)
Definition date:	2020-10-20
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	2-(1-methylindol-4-yl)-7-(3,4,5-trimethoxyphenyl)-1~{H}-benzimidazole

H1U

H1U
Name:	N-[[3-[2-[(phenylmethyl)amino]ethyl]-1H-indol-2-yl]methyl]cycloheptanamine
Formula:	C25 H33 N3
SMILES:	C1CCCC(CC1)NCc2[nH]c3ccccc3c2CCNCc4ccccc4
InChi:	InChI=1S/C25H33N3/c1-2-7-13-21(12-6-1)27-19-25-23(22-14-8-9-15-24(22)28-25)16-17-26-18-20-10-4-3-5-11-20/h3-5,8-11,14-15,21,26-28H,1-2,6-7,12-13,16-19H2
Definition date:	2020-10-21
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	~{N}-[[3-[2-[(phenylmethyl)amino]ethyl]-1~{H}-indol-2-yl]methyl]cycloheptanamine

1TH

1TH
Name:	4-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
Formula:	C17 H16 F N3 S2
SMILES:	Fc1ccc(CSCCN2C(=S)NN=C2c3ccccc3)cc1
InChi:	InChI=1S/C17H16FN3S2/c18-15-8-6-13(7-9-15)12-23-11-10-21-16(19-20-17(21)22)14-4-2-1-3-5-14/h1-9H,10-12H2,(H,20,22)
Definition date:	2021-06-14
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	4-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1~{H}-1,2,4-triazole-5-thione

RM5

RM5
Name:	1-[4-chloranyl-2,6-di(propan-2-yl)phenyl]-3-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-urea
Formula:	C20 H27 Cl N2 O5 S
SMILES:	CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)N[S](=O)(=O)c2occ(c2)C(C)(C)O
InChi:	InChI=1S/C20H27ClN2O5S/c1-11(2)15-8-14(21)9-16(12(3)4)18(15)22-19(24)23-29(26,27)17-7-13(10-28-17)20(5,6)25/h7-12,25H,1-6H3,(H2,22,23,24)
Definition date:	2020-10-09
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	1-[4-chloranyl-2,6-di(propan-2-yl)phenyl]-3-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-urea

RN5

RN5
Name:	4-{(2S, 4R)-1-acetyl-4-[(1-benzothiophen-6-yl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl}benzoic acid
Formula:	C27 H24 N2 O3 S
SMILES:	C[CH]1C[CH](Nc2ccc3ccsc3c2)c4cc(ccc4N1C(C)=O)c5ccc(cc5)C(O)=O
InChi:	InChI=1S/C27H24N2O3S/c1-16-13-24(28-22-9-7-19-11-12-33-26(19)15-22)23-14-21(8-10-25(23)29(16)17(2)30)18-3-5-20(6-4-18)27(31)32/h3-12,14-16,24,28H,13H2,1-2H3,(H,31,32)/t16-,24+/m0/s1
Synonyms:	4-[(2~{S},4~{R})-4-(1-benzothiophen-6-ylamino)-1-ethanoyl-2-methyl-3,4-dihydro-2~{H}-quinolin-6-yl]benzoic acid
Definition date:	2020-10-09
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	4-[(2~{S},4~{R})-4-(1-benzothiophen-6-ylamino)-1-ethanoyl-2-methyl-3,4-dihydro-2~{H}-quinolin-6-yl]benzoic acid

6IK

6IK
Name:	4-[[(3S)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-N-[[(3S)-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
Formula:	C34 H42 N6 O2
SMILES:	O[C]1(CCCN(C1)c2cc(NCc3ccccc3)ncn2)CNC(=O)c4ccc(CN5CC6(CCC6)[CH]5C7CC7)cc4
InChi:	InChI=1S/C34H42N6O2/c41-32(28-10-8-26(9-11-28)20-40-22-33(14-4-15-33)31(40)27-12-13-27)36-21-34(42)16-5-17-39(23-34)30-18-29(37-24-38-30)35-19-25-6-2-1-3-7-25/h1-3,6-11,18,24,27,31,42H,4-5,12-17,19-23H2,(H,36,41)(H,35,37,38)/t31-,34-/m0/s1
Definition date:	2021-07-28
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	4-[[(3~{S})-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-~{N}-[[(3~{S})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide

0X8

0X8
Name:	(~{E})-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
Formula:	C28 H28 O8
SMILES:	COc1c(O)cc2Oc3cc4OC(C)(C)C=Cc4c(OCC=CC(O)=O)c3C(=O)c2c1CC=C(C)C
InChi:	InChI=1S/C28H28O8/c1-15(2)8-9-17-23-20(13-18(29)26(17)33-5)35-21-14-19-16(10-11-28(3,4)36-19)27(24(21)25(23)32)34-12-6-7-22(30)31/h6-8,10-11,13-14,29H,9,12H2,1-5H3,(H,30,31)/b7-6+
Definition date:	2021-06-17
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	(~{E})-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid

5ZK

5ZK
Name:	~{N},3-dimethyl-1~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
Formula:	C7 H9 N5
SMILES:	CNc1ncnc2c(C)n[nH]c12
InChi:	InChI=1S/C7H9N5/c1-4-5-6(12-11-4)7(8-2)10-3-9-5/h3H,1-2H3,(H,11,12)(H,8,9,10)
Definition date:	2021-07-21
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	~{N},3-dimethyl-1~{H}-pyrazolo[4,3-d]pyrimidin-7-amine

7RE

7RE
Name:	6-methyl-3H-pyridin-2-one
Formula:	C6 H7 N O
SMILES:	CC1=NC(=O)CC=C1
InChi:	InChI=1S/C6H7NO/c1-5-3-2-4-6(8)7-5/h2-3H,4H2,1H3
Synonyms:	2(3H)-Pyridinone, 6-methyl-
Definition date:	2021-08-23
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	6-methyl-3~{H}-pyridin-2-one

7RI

7RI
Name:	5-bromanyl-N-methyl-1H-indazole-3-carboxamide
Formula:	C9 H8 Br N3 O
SMILES:	CNC(=O)c1n[nH]c2ccc(Br)cc12
InChi:	InChI=1S/C9H8BrN3O/c1-11-9(14)8-6-4-5(10)2-3-7(6)12-13-8/h2-4H,1H3,(H,11,14)(H,12,13)
Synonyms:	1H-Indazole-3-carboxamide, 5-bromo-N-methyl-
Definition date:	2021-08-23
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	5-bromanyl-~{N}-methyl-1~{H}-indazole-3-carboxamide

7RN

7RN
Name:	N-methyl-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
Formula:	C10 H11 N3 O S
SMILES:	CNC(=O)c1cc([nH]n1)c2sc(C)cc2
InChi:	InChI=1S/C10H11N3OS/c1-6-3-4-9(15-6)7-5-8(13-12-7)10(14)11-2/h3-5H,1-2H3,(H,11,14)(H,12,13)
Definition date:	2021-08-23
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	~{N}-methyl-5-(5-methylthiophen-2-yl)-1~{H}-pyrazole-3-carboxamide

7RT

7RT
Name:	N-methyl-1H-indole-4-carboxamide
Formula:	C10 H10 N2 O
SMILES:	CNC(=O)c1cccc2[nH]ccc12
InChi:	InChI=1S/C10H10N2O/c1-11-10(13)8-3-2-4-9-7(8)5-6-12-9/h2-6,12H,1H3,(H,11,13)
Definition date:	2021-08-23
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	~{N}-methyl-1~{H}-indole-4-carboxamide

7RX

7RX
Name:	(R)-homoproline
Formula:	C6 H11 N O2
SMILES:	OC(=O)C[CH]1CCCN1
InChi:	InChI=1S/C6H11NO2/c8-6(9)4-5-2-1-3-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1
Synonyms:	2-[(2R)-pyrrolidin-2-yl]ethanoic acid
Definition date:	2021-08-24
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	2-[(2~{R})-pyrrolidin-2-yl]ethanoic acid

7SL

7SL
Name:	5-(furan-2-yl)-N-methyl-1H-pyrazole-3-carboxamide
Formula:	C9 H9 N3 O2
SMILES:	CNC(=O)c1cc([nH]n1)c2occc2
InChi:	InChI=1S/C9H9N3O2/c1-10-9(13)7-5-6(11-12-7)8-3-2-4-14-8/h2-5H,1H3,(H,10,13)(H,11,12)
Synonyms:	5-(Furan-2-yl)-N-methyl-1H-pyrazole-3-carboxamide
Definition date:	2021-08-24
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	5-(furan-2-yl)-~{N}-methyl-1~{H}-pyrazole-3-carboxamide

H9R

H9R
Name:	2-[3,4-bis(oxidanyl)phenyl]-6-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-5,7-bis(oxidanyl)chromen-4-one
Formula:	C21 H20 O11
SMILES:	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2c(O)cc3OC(=CC(=O)c3c2O)c4ccc(O)c(O)c4
InChi:	InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1
Definition date:	2020-12-11
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	2-[3,4-bis(oxidanyl)phenyl]-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-5,7-bis(oxidanyl)chromen-4-one

HAF

HAF
Name:	tert-butyl 3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-4-oxidanylidene-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
Formula:	C24 H33 N5 O3
SMILES:	CN1C[CH](C[CH](C1)c2ccccc2)NC3=NC4=C(CN(C4)C(=O)OC(C)(C)C)C(=O)N3C
InChi:	InChI=1S/C24H33N5O3/c1-24(2,3)32-23(31)29-14-19-20(15-29)26-22(28(5)21(19)30)25-18-11-17(12-27(4)13-18)16-9-7-6-8-10-16/h6-10,17-18H,11-15H2,1-5H3,(H,25,26)/t17-,18+/m0/s1
Definition date:	2020-12-14
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	~{tert}-butyl 3-methyl-2-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]-4-oxidanylidene-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

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224572

數據於2024-09-04公開中

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