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USN

USN
Name:	Dimethylated-F430 cofactor
Formula:	C44 H55 N6 Ni O13
SMILES:	C[CH]1C[C]2(C)[CH](CC(O)=O)[CH]3CC4=N[CH](C[C]56NC(=O)C[C]5(C)[CH](CCC(O)=O)C(=N6)C=C7[CH](CC(O)=O)[CH](CCC(O)=O)C(=C(C1=O)C2=N3)[N]7[Ni])[CH](CCC(O)=O)[C]4(C)CC(N)=O
InChi:	InChI=1S/C44H56N6O13.Ni/c1-19-15-42(3)24(12-36(61)62)26-14-29-41(2,17-30(45)51)22(6-9-33(55)56)28(46-29)16-44-43(4,18-31(52)50-44)23(7-10-34(57)58)27(49-44)13-25-21(11-35(59)60)20(5-8-32(53)54)38(47-25)37(39(19)63)40(42)48-26
Definition date:	2021-03-14
Last modified:	2021-07-09
Release date:	2021-07-14

UUT

UUT
Name:	(2S)-2-{[(2S)-2-{[(2S)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol
Formula:	C9 H20 O4
SMILES:	C[CH](O)CO[CH](C)CO[CH](C)CO
InChi:	InChI=1S/C9H20O4/c1-7(11)5-12-9(3)6-13-8(2)4-10/h7-11H,4-6H2,1-3H3/t7-,8-,9-/m0/s1
Synonyms:	(2~{S})-2-[(2~{S})-2-[(2~{S})-2-oxidanylpropoxy]propoxy]propan-1-ol
Definition date:	2021-03-23
Last modified:	2021-07-09
Release date:	2021-07-14
Identifier:	(2~{S})-2-[(2~{S})-2-[(2~{S})-2-oxidanylpropoxy]propoxy]propan-1-ol

UWT

UWT
Name:	(2R)-2-[(2S)-2-[(2S)-2-oxidanylpropoxy]propoxy]propan-1-ol
Formula:	C9 H20 O4
SMILES:	C[CH](O)CO[CH](C)CO[CH](C)CO
InChi:	InChI=1S/C9H20O4/c1-7(11)5-12-9(3)6-13-8(2)4-10/h7-11H,4-6H2,1-3H3/t7-,8+,9-/m0/s1
Synonyms:	(2~{R})-2-[(2~{S})-2-[(2~{S})-2-oxidanylpropoxy]propoxy]propan-1-ol
Definition date:	2021-03-24
Last modified:	2021-07-09
Release date:	2021-07-14
Identifier:	(2~{R})-2-[(2~{S})-2-[(2~{S})-2-oxidanylpropoxy]propoxy]propan-1-ol

V6M

V6M
Name:	7-methyl-3-phenyl-1H-indole-2-carboxylic acid
Formula:	C16 H13 N O2
SMILES:	c2(c(c1ccccc1)c3c(n2)c(ccc3)C)C(O)=O
InChi:	InChI=1S/C16H13NO2/c1-10-6-5-9-12-13(11-7-3-2-4-8-11)15(16(18)19)17-14(10)12/h2-9,17H,1H3,(H,18,19)
Definition date:	2020-07-09
Last modified:	2021-07-09
Release date:	2021-07-14
Identifier:	7-methyl-3-phenyl-1H-indole-2-carboxylic acid

V6P

V6P
Name:	3-phenoxyphenol
Formula:	C12 H10 O2
SMILES:	c1c(cccc1O)Oc2ccccc2
InChi:	InChI=1S/C12H10O2/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,13H
Definition date:	2020-07-09
Last modified:	2021-07-09
Release date:	2021-07-14
Identifier:	3-phenoxyphenol

V6S

V6S
Name:	4-(3-hydroxyphenoxy)benzoic acid
Formula:	C13 H10 O4
SMILES:	c1c(cc(cc1)Oc2ccc(cc2)C(O)=O)O
InChi:	InChI=1S/C13H10O4/c14-10-2-1-3-12(8-10)17-11-6-4-9(5-7-11)13(15)16/h1-8,14H,(H,15,16)
Definition date:	2020-07-09
Last modified:	2021-07-09
Release date:	2021-07-14
Identifier:	4-(3-hydroxyphenoxy)benzoic acid

V6V

V6V
Name:	5-bromo-3-methyl-1H-indole-2-carboxylic acid
Formula:	C10 H8 Br N O2
SMILES:	Cc2c1c(ccc(c1)Br)nc2C(O)=O
InChi:	InChI=1S/C10H8BrNO2/c1-5-7-4-6(11)2-3-8(7)12-9(5)10(13)14/h2-4,12H,1H3,(H,13,14)
Definition date:	2020-07-09
Last modified:	2021-07-09
Release date:	2021-07-14
Identifier:	5-bromo-3-methyl-1H-indole-2-carboxylic acid

V6Y

V6Y
Name:	3-(3-{[3-(4-carboxyphenoxy)phenyl]methoxy}phenyl)-1H-indole-2-carboxylic acid
Formula:	C29 H21 N O6
SMILES:	c2cc1nc(C(=O)O)c(c1cc2)c3cc(ccc3)OCc4cccc(c4)Oc5ccc(cc5)C(O)=O
InChi:	InChI=1S/C29H21NO6/c31-28(32)19-11-13-21(14-12-19)36-23-8-3-5-18(15-23)17-35-22-7-4-6-20(16-22)26-24-9-1-2-10-25(24)30-27(26)29(33)34/h1-16,30H,17H2,(H,31,32)(H,33,34)
Definition date:	2020-07-09
Last modified:	2021-07-09
Release date:	2021-07-14
Identifier:	3-(3-{[3-(4-carboxyphenoxy)phenyl]methoxy}phenyl)-1H-indole-2-carboxylic acid

V74

V74
Name:	3-[3-({[3-(4-carboxyphenoxy)phenyl]methoxy}methyl)phenyl]-1H-indole-2-carboxylic acid
Formula:	C30 H23 N O6
SMILES:	c1cc(cc(c1)Oc2ccc(C(O)=O)cc2)COCc5cc(c4c3c(cccc3)nc4C(O)=O)ccc5
InChi:	InChI=1S/C30H23NO6/c32-29(33)21-11-13-23(14-12-21)37-24-8-4-6-20(16-24)18-36-17-19-5-3-7-22(15-19)27-25-9-1-2-10-26(25)31-28(27)30(34)35/h1-16,31H,17-18H2,(H,32,33)(H,34,35)
Definition date:	2020-07-09
Last modified:	2021-07-09
Release date:	2021-07-14
Identifier:	3-[3-({[3-(4-carboxyphenoxy)phenyl]methoxy}methyl)phenyl]-1H-indole-2-carboxylic acid

VEH

VEH
Name:	6-[[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxidanylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]amino]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide
Formula:	C29 H37 N7 O4 S2
SMILES:	CN[S](=O)(=O)c1cc(cc2CN([CH](C)C3CC3)C(=O)c12)c4sc(Nc5cccc(n5)C(=O)NCCCN(C)C)nc4C
InChi:	InChI=1S/C29H37N7O4S2/c1-17-26(41-29(32-17)34-24-9-6-8-22(33-24)27(37)31-12-7-13-35(4)5)20-14-21-16-36(18(2)19-10-11-19)28(38)25(21)23(15-20)42(39,40)30-3/h6,8-9,14-15,18-19,30H,7,10-13,16H2,1-5H3,(H,31,37)(H,32,33,34)/t18-/m0/s1
Definition date:	2021-05-11
Last modified:	2021-07-09
Release date:	2021-07-14
Identifier:	6-[[5-[2-[(1~{S})-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxidanylidene-3~{H}-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]amino]-~{N}-[3-(dimethylamino)propyl]pyridine-2-carboxamide

VEN

VEN
Name:	2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxidanylidenepyrrolidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one
Formula:	C27 H29 N5 O4 S2
SMILES:	C[CH](C1CC1)N2Cc3cc(cc(c3C2=O)[S](C)(=O)=O)c4sc(Nc5cccc(n5)N6CCCC6=O)nc4C
InChi:	InChI=1S/C27H29N5O4S2/c1-15-25(37-27(28-15)30-21-6-4-7-22(29-21)31-11-5-8-23(31)33)18-12-19-14-32(16(2)17-9-10-17)26(34)24(19)20(13-18)38(3,35)36/h4,6-7,12-13,16-17H,5,8-11,14H2,1-3H3,(H,28,29,30)/t16-/m0/s1
Synonyms:	141754136
Definition date:	2021-05-11
Last modified:	2021-07-09
Release date:	2021-07-14
Identifier:	2-[(1~{S})-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxidanylidenepyrrolidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3~{H}-isoindol-1-one

VEQ

VEQ
Name:	N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[[4-[(dimethylamino)methyl]phenyl]sulfamoyl]-1-oxidanylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide
Formula:	C28 H33 N5 O4 S2
SMILES:	C[CH](C1CC1)N2Cc3cc(cc(c3C2=O)[S](=O)(=O)Nc4ccc(CN(C)C)cc4)c5sc(NC(C)=O)nc5C
InChi:	InChI=1S/C28H33N5O4S2/c1-16-26(38-28(29-16)30-18(3)34)21-12-22-15-33(17(2)20-8-9-20)27(35)25(22)24(13-21)39(36,37)31-23-10-6-19(7-11-23)14-32(4)5/h6-7,10-13,17,20,31H,8-9,14-15H2,1-5H3,(H,29,30,34)/t17-/m0/s1
Definition date:	2021-05-11
Last modified:	2021-07-09
Release date:	2021-07-14
Identifier:	~{N}-[5-[2-[(1~{S})-1-cyclopropylethyl]-7-[[4-[(dimethylamino)methyl]phenyl]sulfamoyl]-1-oxidanylidene-3~{H}-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide

VEW

VEW
Name:	N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(3-methylsulfonylphenyl)sulfamoyl]-1-oxidanylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide
Formula:	C26 H28 N4 O6 S3
SMILES:	C[CH](C1CC1)N2Cc3cc(cc(c3C2=O)[S](=O)(=O)Nc4cccc(c4)[S](C)(=O)=O)c5sc(NC(C)=O)nc5C
InChi:	InChI=1S/C26H28N4O6S3/c1-14-24(37-26(27-14)28-16(3)31)18-10-19-13-30(15(2)17-8-9-17)25(32)23(19)22(11-18)39(35,36)29-20-6-5-7-21(12-20)38(4,33)34/h5-7,10-12,15,17,29H,8-9,13H2,1-4H3,(H,27,28,31)/t15-/m0/s1
Definition date:	2021-05-12
Last modified:	2021-07-09
Release date:	2021-07-14
Identifier:	~{N}-[5-[2-[(1~{S})-1-cyclopropylethyl]-7-[(3-methylsulfonylphenyl)sulfamoyl]-1-oxidanylidene-3~{H}-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide

VPJ

VPJ
Name:	N~2~-(4-fluorophenyl)-6-{[(5-{[(oxolan-2-yl)methyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1,3,5-triazine-2,4-diamine
Formula:	C17 H19 F N8 O S2
SMILES:	c2(NCC1CCCO1)nnc(s2)SCc4nc(Nc3ccc(cc3)F)nc(n4)N
InChi:	InChI=1S/C17H19FN8OS2/c18-10-3-5-11(6-4-10)21-15-23-13(22-14(19)24-15)9-28-17-26-25-16(29-17)20-8-12-2-1-7-27-12/h3-6,12H,1-2,7-9H2,(H,20,25)(H3,19,21,22,23,24)
Definition date:	2020-09-01
Last modified:	2021-07-09
Release date:	2021-07-14
Identifier:	N~2~-(4-fluorophenyl)-6-{[(5-{[(oxolan-2-yl)methyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1,3,5-triazine-2,4-diamine

VPS

VPS
Name:	3-({4-amino-6-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}oxy)benzoic acid
Formula:	C17 H12 N6 O3
SMILES:	c2(nc(Nc1ccc(cc1)C#N)nc(n2)Oc3cccc(C(O)=O)c3)N
InChi:	InChI=1S/C17H12N6O3/c18-9-10-4-6-12(7-5-10)20-16-21-15(19)22-17(23-16)26-13-3-1-2-11(8-13)14(24)25/h1-8H,(H,24,25)(H3,19,20,21,22,23)
Definition date:	2020-09-01
Last modified:	2021-07-09
Release date:	2021-07-14
Identifier:	3-({4-amino-6-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}oxy)benzoic acid

MQ2

MQ2
Name:	~{N}-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-ethyl-2-methanoyl-butanamide
Formula:	C25 H32 Br N3 O2
SMILES:	CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(CC2)Cc3ccc(Br)cc3)c1
InChi:	InChI=1S/C25H32BrN3O2/c1-3-25(4-2,19-30)24(31)27-23-7-5-6-21(16-23)18-29-14-12-28(13-15-29)17-20-8-10-22(26)11-9-20/h5-11,16,19H,3-4,12-15,17-18H2,1-2H3,(H,27,31)
Definition date:	2019-10-19
Last modified:	2021-07-09
Release date:	2021-07-14
Identifier:	~{N}-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-ethyl-2-methanoyl-butanamide

WBY

WBY
Name:	6-hydroxy-2-methyl[1,3]thiazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione
Formula:	C6 H5 N3 O3 S
SMILES:	Cc2nc1c(C(N(C(N1)=O)O)=O)s2
InChi:	InChI=1S/C6H5N3O3S/c1-2-7-4-3(13-2)5(10)9(12)6(11)8-4/h12H,1H3,(H,8,11)
Definition date:	2020-10-12
Last modified:	2021-07-09
Release date:	2021-07-14
Identifier:	6-hydroxy-2-methyl[1,3]thiazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione

XWV

XWV
Name:	5-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(S-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}isoquinoline
Formula:	C22 H25 N5 O2 S
SMILES:	C1(N(CCOC1)c5cc(C2(CC2)S(C)(=N)=O)nc(c4cccc3c4ccnc3)n5)C
InChi:	InChI=1S/C22H25N5O2S/c1-15-14-29-11-10-27(15)20-12-19(22(7-8-22)30(2,23)28)25-21(26-20)18-5-3-4-16-13-24-9-6-17(16)18/h3-6,9,12-13,15,23H,7-8,10-11,14H2,1-2H3/t15-,30-/m1/s1
Definition date:	2021-01-18
Last modified:	2021-07-09
Release date:	2021-07-14
Identifier:	5-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(S-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}isoquinoline

XWY

XWY
Name:	(3R)-3-methyl-4-{6-[1-(S-methylsulfonimidoyl)cyclopropyl]-2-(naphthalen-1-yl)pyrimidin-4-yl}morpholine
Formula:	C23 H26 N4 O2 S
SMILES:	C5(N(c4cc(C1(CC1)S(C)(=N)=O)nc(c3cccc2c3cccc2)n4)CCOC5)C
InChi:	InChI=1S/C23H26N4O2S/c1-16-15-29-13-12-27(16)21-14-20(23(10-11-23)30(2,24)28)25-22(26-21)19-9-5-7-17-6-3-4-8-18(17)19/h3-9,14,16,24H,10-13,15H2,1-2H3/t16-,30-/m1/s1
Definition date:	2021-01-18
Last modified:	2021-07-09
Release date:	2021-07-14
Identifier:	(3R)-3-methyl-4-{6-[1-(S-methylsulfonimidoyl)cyclopropyl]-2-(naphthalen-1-yl)pyrimidin-4-yl}morpholine

XXV

XXV
Name:	1-{6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl}cyclopropane-1-sulfonamide
Formula:	C19 H22 N6 O3 S
SMILES:	C1(N(CCOC1)c5cc(C2(CC2)S(N)(=O)=O)nc(c4ccnc3c4ccn3)n5)C
InChi:	InChI=1S/C19H22N6O3S/c1-12-11-28-9-8-25(12)16-10-15(19(4-5-19)29(20,26)27)23-18(24-16)14-3-7-22-17-13(14)2-6-21-17/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3,(H,21,22)(H2,20,26,27)/t12-/m1/s1
Definition date:	2021-01-18
Last modified:	2021-07-09
Release date:	2021-07-14
Identifier:	1-{6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl}cyclopropane-1-sulfonamide

YHP

YHP
Name:	N-[(4S,5S)-3-(aminomethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
Formula:	C29 H25 F4 N5 O2
SMILES:	FC(F)(F)c1cccc(c1)C(=O)NC1C(=O)N(CC)c2c(C1c1ccc(F)cc1)c(nn2c1ccccc1)CN
InChi:	InChI=1S/C29H25F4N5O2/c1-2-37-27-24(22(16-34)36-38(27)21-9-4-3-5-10-21)23(17-11-13-20(30)14-12-17)25(28(37)40)35-26(39)18-7-6-8-19(15-18)29(31,32)33/h3-15,23,25H,2,16,34H2,1H3,(H,35,39)/t23-,25-/m0/s1
Definition date:	2021-03-09
Last modified:	2021-07-09
Release date:	2021-07-14
Identifier:	N-[(4S,5S)-3-(aminomethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

YOJ

YOJ
Name:	5-[(5'-{1-(4-carboxy-1,3-thiazol-2-yl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-3-yl}-2'-fluoro[1,1'-biphenyl]-4-yl)oxy]-1H-1,2,3-triazole-4-carboxylic acid
Formula:	C33 H25 F2 N7 O7 S2
SMILES:	O=C(O)c1nn[NH]c1Oc1ccc(cc1)c1cc(ccc1F)c1nn(c2nc(cs2)C(=O)O)c(CC2CC2)c1Cc1ccc(c(F)c1)S(N)(=O)=O
InChi:	InChI=1S/C33H25F2N7O7S2/c34-23-9-6-19(14-21(23)18-4-7-20(8-5-18)49-30-29(32(45)46)38-41-39-30)28-22(11-17-3-10-27(24(35)12-17)51(36,47)48)26(13-16-1-2-16)42(40-28)33-37-25(15-50-33)31(43)44/h3-10,12,14-16H,1-2,11,13H2,(H,43,44)(H,45,46)(H2,36,47,48)(H,38,39,41)
Definition date:	2021-03-17
Last modified:	2021-07-09
Release date:	2021-07-14
Identifier:	5-[(5'-{1-(4-carboxy-1,3-thiazol-2-yl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-3-yl}-2'-fluoro[1,1'-biphenyl]-4-yl)oxy]-1H-1,2,3-triazole-4-carboxylic acid

Z3D

Z3D
Name:	(1R,2R,3S,4S,6R)-4-amino-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl alpha-D-glucopyranoside
Formula:	C13 H25 N O9
SMILES:	OCC1CC(N)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
InChi:	InChI=1S/C13H25NO9/c14-5-1-4(2-15)12(10(20)7(5)17)23-13-11(21)9(19)8(18)6(3-16)22-13/h4-13,15-21H,1-3,14H2/t4-,5+,6-,7+,8-,9+,10-,11-,12-,13-/m1/s1
Definition date:	2021-04-07
Last modified:	2021-07-09
Release date:	2021-07-14
Identifier:	(1R,2R,3S,4S,6R)-4-amino-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl alpha-D-glucopyranoside

ON2

ON2
Name:	N-[6-(3-azanylpropanoylamino)-1,3-benzothiazol-2-yl]-3,4-bis(chloranyl)-5-methyl-1H-pyrrole-2-carboxamide
Formula:	C16 H15 Cl2 N5 O2 S
SMILES:	Cc1[nH]c(C(=O)Nc2sc3cc(NC(=O)CCN)ccc3n2)c(Cl)c1Cl
InChi:	InChI=1S/C16H15Cl2N5O2S/c1-7-12(17)13(18)14(20-7)15(25)23-16-22-9-3-2-8(6-10(9)26-16)21-11(24)4-5-19/h2-3,6,20H,4-5,19H2,1H3,(H,21,24)(H,22,23,25)
Definition date:	2020-03-20
Last modified:	2021-07-07
Release date:	2020-12-30
Identifier:	~{N}-[6-(3-azanylpropanoylamino)-1,3-benzothiazol-2-yl]-3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrole-2-carboxamide

L9T

L9T
Name:	N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-(1-methylpyrazol-3-yl)-1,3-thiazol-2-amine
Formula:	C16 H16 N4 O2 S
SMILES:	Cn1ccc(n1)c2sc(NCc3cccc4OCOc34)nc2C
InChi:	InChI=1S/C16H16N4O2S/c1-10-15(12-6-7-20(2)19-12)23-16(18-10)17-8-11-4-3-5-13-14(11)22-9-21-13/h3-7H,8-9H2,1-2H3,(H,17,18)
Definition date:	2019-08-01
Last modified:	2021-07-07
Release date:	2019-09-25
Identifier:	~{N}-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-(1-methylpyrazol-3-yl)-1,3-thiazol-2-amine

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數據於2024-09-04公開中

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