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A1ICV

A1ICV
Name:	3-[[4-oxidanyl-1-[(3~{S},4~{S})-3-phenyl-1-(phenylmethyl)piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one
Formula:	C33 H36 N4 O3
SMILES:	OC1(CCN(CC1)C(=O)[CH]2CCN(C[CH]2c3ccccc3)Cc4ccccc4)CN5C=Nc6ccccc6C5=O
InChi:	InChI=1S/C33H36N4O3/c38-31(27-15-18-35(21-25-9-3-1-4-10-25)22-29(27)26-11-5-2-6-12-26)36-19-16-33(40,17-20-36)23-37-24-34-30-14-8-7-13-28(30)32(37)39/h1-14,24,27,29,40H,15-23H2/t27-,29+/m0/s1
Definition date:	2024-06-04
Last modified:	2024-11-01
Release date:	2024-11-06
Identifier:	3-[[4-oxidanyl-1-[(3~{S},4~{S})-3-phenyl-1-(phenylmethyl)piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one

A1ICW

A1ICW
Name:	3-[[4-oxidanyl-1-[(3~{R},4~{R})-3-phenyl-1-(2-phenylethyl)piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one
Formula:	C34 H38 N4 O3
SMILES:	OC1(CCN(CC1)C(=O)[CH]2CCN(CCc3ccccc3)C[CH]2c4ccccc4)CN5C=Nc6ccccc6C5=O
InChi:	InChI=1S/C34H38N4O3/c39-32(37-21-17-34(41,18-22-37)24-38-25-35-31-14-8-7-13-29(31)33(38)40)28-16-20-36(19-15-26-9-3-1-4-10-26)23-30(28)27-11-5-2-6-12-27/h1-14,25,28,30,41H,15-24H2/t28-,30+/m1/s1
Definition date:	2024-06-04
Last modified:	2024-11-01
Release date:	2024-11-06
Identifier:	3-[[4-oxidanyl-1-[(3~{R},4~{R})-3-phenyl-1-(2-phenylethyl)piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one

A1ICX

A1ICX
Name:	3-[[1-[(3~{R},4~{R})-1-[5-(3-methoxypyridin-4-yl)thiophen-2-yl]carbonyl-3-phenyl-piperidin-4-yl]carbonyl-4-oxidanyl-piperidin-4-yl]methyl]-7-methyl-pyrrolo[2,3-d]pyrimidin-4-one
Formula:	C36 H38 N6 O5 S
SMILES:	COc1cnccc1c2sc(cc2)C(=O)N3CC[CH]([CH](C3)c4ccccc4)C(=O)N5CCC(O)(CC5)CN6C=Nc7n(C)ccc7C6=O
InChi:	InChI=1S/C36H38N6O5S/c1-39-16-11-27-32(39)38-23-42(34(27)44)22-36(46)13-18-40(19-14-36)33(43)25-12-17-41(21-28(25)24-6-4-3-5-7-24)35(45)31-9-8-30(48-31)26-10-15-37-20-29(26)47-2/h3-11,15-16,20,23,25,28,46H,12-14,17-19,21-22H2,1-2H3/t25-,28+/m1/s1
Definition date:	2024-06-04
Last modified:	2024-11-01
Release date:	2024-11-06
Identifier:	3-[[1-[(3~{R},4~{R})-1-[5-(3-methoxypyridin-4-yl)thiophen-2-yl]carbonyl-3-phenyl-piperidin-4-yl]carbonyl-4-oxidanyl-piperidin-4-yl]methyl]-7-methyl-pyrrolo[2,3-d]pyrimidin-4-one

A1IDR

A1IDR
Name:	6-(dimethylamino)-~{N}-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide
Formula:	C23 H20 N2 O4 S
SMILES:	CN(C)c1ccc2cc(oc2c1)C(=O)N[S](=O)(=O)c3ccccc3c4ccccc4
InChi:	InChI=1S/C23H20N2O4S/c1-25(2)18-13-12-17-14-21(29-20(17)15-18)23(26)24-30(27,28)22-11-7-6-10-19(22)16-8-4-3-5-9-16/h3-15H,1-2H3,(H,24,26)
Definition date:	2024-06-06
Last modified:	2024-11-01
Release date:	2024-11-06
Identifier:	6-(dimethylamino)-~{N}-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide

A1IKR

A1IKR
Name:	tris(oxidanyl)-[(~{E})-2-phenylethenyl]boron
Formula:	C8 H10 B O3
SMILES:	O[B](O)(O)C=Cc1ccccc1
InChi:	InChI=1S/C8H10BO3/c10-9(11,12)7-6-8-4-2-1-3-5-8/h1-7,10-12H/b7-6+
Definition date:	2024-08-12
Last modified:	2024-11-01
Release date:	2024-11-06
Identifier:	tris(oxidanyl)-[(~{E})-2-phenylethenyl]boron

A1L3V

A1L3V
Name:	(7~{S},9~{S})-7-[(2~{R},4~{S},5~{S},6~{S})-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-9-ethyl-4-methoxy-6,9,11-tris(oxidanyl)-8,10-dihydro-7~{H}-tetracene-5,12-dione
Formula:	C27 H31 N O9
SMILES:	CC[C]1(O)C[CH](O[CH]2C[CH](N)[CH](O)[CH](C)O2)c3c(O)c4C(=O)c5c(OC)cccc5C(=O)c4c(O)c3C1
InChi:	InChI=1S/C27H31NO9/c1-4-27(34)9-13-19(16(10-27)37-17-8-14(28)22(29)11(2)36-17)26(33)21-20(24(13)31)23(30)12-6-5-7-15(35-3)18(12)25(21)32/h5-7,11,14,16-17,22,29,31,33-34H,4,8-10,28H2,1-3H3/t11-,14-,16-,17-,22+,27-/m0/s1
Definition date:	2024-08-21
Last modified:	2024-11-01
Release date:	2024-11-06
Identifier:	(7~{S},9~{S})-7-[(2~{R},4~{S},5~{S},6~{S})-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-9-ethyl-4-methoxy-6,9,11-tris(oxidanyl)-8,10-dihydro-7~{H}-tetracene-5,12-dione

I3O

I3O
Name:	tert-butyl 3-[(2S,5S,8S)-14-methoxy-2-(2-methylpropyl)-4,7-bis(oxidanylidene)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-5-yl]propanoate
Formula:	C26 H35 N3 O5
SMILES:	COc1ccc2c([nH]c3[CH](CC(C)C)N4[CH](Cc23)C(=O)N[CH](CCC(=O)OC(C)(C)C)C4=O)c1
InChi:	InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1
Definition date:	2023-07-26
Last modified:	2024-11-01
Release date:	2024-11-06
Identifier:	~{tert}-butyl 3-[(2~{S},5~{S},8~{S})-14-methoxy-2-(2-methylpropyl)-4,7-bis(oxidanylidene)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-5-yl]propanoate

I3T

I3T
Name:	(2S,5S,8S)-14-cyclopentyloxy-2-(2-methylpropyl)-5-(phenylmethyl)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene-4,7-dione
Formula:	C30 H35 N3 O3
SMILES:	CC(C)C[CH]1N2[CH](Cc3c1[nH]c4cc(OC5CCCC5)ccc34)C(=O)N[CH](Cc6ccccc6)C2=O
InChi:	InChI=1S/C30H35N3O3/c1-18(2)14-26-28-23(22-13-12-21(16-24(22)31-28)36-20-10-6-7-11-20)17-27-29(34)32-25(30(35)33(26)27)15-19-8-4-3-5-9-19/h3-5,8-9,12-13,16,18,20,25-27,31H,6-7,10-11,14-15,17H2,1-2H3,(H,32,34)/t25-,26-,27-/m0/s1
Definition date:	2023-07-26
Last modified:	2024-11-01
Release date:	2024-11-06
Identifier:	(2~{S},5~{S},8~{S})-14-cyclopentyloxy-2-(2-methylpropyl)-5-(phenylmethyl)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene-4,7-dione

JW0

JW0
Name:	(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-12-oxidanyl-3-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Formula:	C24 H41 O7 P
SMILES:	C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3C[CH](O)[C]12C)O[P](O)(O)=O
InChi:	InChI=1S/C24H41O7P/c1-14(4-9-22(26)27)18-7-8-19-17-6-5-15-12-16(31-32(28,29)30)10-11-23(15,2)20(17)13-21(25)24(18,19)3/h14-21,25H,4-13H2,1-3H3,(H,26,27)(H2,28,29,30)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
Definition date:	2023-08-10
Last modified:	2024-11-01
Release date:	2024-11-06
Identifier:	(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-12-oxidanyl-3-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid

COD

COD
Name:	DEPHOSPHO COENZYME A
Formula:	C21 H35 N7 O13 P2 S
SMILES:	O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:	InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1
Definition date:	1999-07-29
Last modified:	2024-10-29
Identifier:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphate (non-preferred name)

Y78

Y78
Name:	6-methyl-~{N}-[(5-methylfuran-2-yl)methyl]-3-(4-methylphenyl)-1,2,4-triazin-5-amine
Formula:	C17 H18 N4 O
SMILES:	Cc1oc(CNc2nc(nnc2C)c3ccc(C)cc3)cc1
InChi:	InChI=1S/C17H18N4O/c1-11-4-7-14(8-5-11)17-19-16(13(3)20-21-17)18-10-15-9-6-12(2)22-15/h4-9H,10H2,1-3H3,(H,18,19,21)
Definition date:	2023-11-23
Last modified:	2024-10-25
Release date:	2024-10-30
Identifier:	6-methyl-~{N}-[(5-methylfuran-2-yl)methyl]-3-(4-methylphenyl)-1,2,4-triazin-5-amine

Y7B

Y7B
Name:	2-ethanoyl-~{N}-(4-morpholin-4-ylphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide
Formula:	C24 H26 N4 O3
SMILES:	CC(=O)N1CCc2[nH]c3ccc(cc3c2C1)C(=O)Nc4ccc(cc4)N5CCOCC5
InChi:	InChI=1S/C24H26N4O3/c1-16(29)28-9-8-23-21(15-28)20-14-17(2-7-22(20)26-23)24(30)25-18-3-5-19(6-4-18)27-10-12-31-13-11-27/h2-7,14,26H,8-13,15H2,1H3,(H,25,30)
Definition date:	2023-11-23
Last modified:	2024-10-25
Release date:	2024-10-30
Identifier:	2-ethanoyl-~{N}-(4-morpholin-4-ylphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide

Y7F

Y7F
Name:	2-methyl-~{N}-[[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]methyl]pyrazole-3-carboxamide
Formula:	C16 H13 N5 O2 S2
SMILES:	Cn1nccc1C(=O)NCc2sc(cc2)c3onc(n3)c4sccc4
InChi:	InChI=1S/C16H13N5O2S2/c1-21-11(6-7-18-21)15(22)17-9-10-4-5-13(25-10)16-19-14(20-23-16)12-3-2-8-24-12/h2-8H,9H2,1H3,(H,17,22)
Definition date:	2023-11-23
Last modified:	2024-10-25
Release date:	2024-10-30
Identifier:	2-methyl-~{N}-[[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]methyl]pyrazole-3-carboxamide

XUQ

XUQ
Name:	(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol
Formula:	C10 H20 O
SMILES:	CC(C)C1CCC(C)CC1O
InChi:	InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1
Synonyms:	L-menthol
Definition date:	2023-11-13
Last modified:	2024-10-25
Release date:	2024-10-30
Identifier:	(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol

XVT

XVT
Name:	(2R)-2-methyl-1,3-thiazolidine
Formula:	C4 H9 N S
SMILES:	CC1NCCS1
InChi:	InChI=1S/C4H9NS/c1-4-5-2-3-6-4/h4-5H,2-3H2,1H3/t4-/m1/s1
Definition date:	2023-11-14
Last modified:	2024-10-25
Release date:	2024-10-30
Identifier:	(2R)-2-methyl-1,3-thiazolidine

A1AHR

A1AHR
Name:	(1r,4S)-4-(aminomethyl)-N-[(24S)-5-methyl-8,11,16,23-tetraoxo-7,10,15,22-tetraazatetracyclo[24.2.2.2~18,21~.1~2,6~]tritriaconta-1(28),2(33),3,5,18,20,26,29,31-nonaen-24-yl]cyclohexane-1-carboxamide
Formula:	C38 H46 N6 O5
SMILES:	NCC1CCC(CC1)C(=O)NC1Cc2ccc(cc2)c2cc(NC(=O)CNC(=O)CCCNC(=O)Cc3ccc(cc3)NC1=O)c(C)cc2
InChi:	InChI=1S/C38H46N6O5/c1-24-4-11-30-21-32(24)43-36(47)23-41-34(45)3-2-18-40-35(46)20-26-9-16-31(17-10-26)42-38(49)33(19-25-5-12-28(30)13-6-25)44-37(48)29-14-7-27(22-39)8-15-29/h4-6,9-13,16-17,21,27,29,33H,2-3,7-8,14-15,18-20,22-23,39H2,1H3,(H,40,46)(H,41,45)(H,42,49)(H,43,47)(H,44,48)/t27-,29-,33-/m0/s1
Definition date:	2024-03-11
Last modified:	2024-10-25
Release date:	2024-10-30
Identifier:	(1r,4S)-4-(aminomethyl)-N-[(24S)-5-methyl-8,11,16,23-tetraoxo-7,10,15,22-tetraazatetracyclo[24.2.2.2~18,21~.1~2,6~]tritriaconta-1(28),2(33),3,5,18,20,26,29,31-nonaen-24-yl]cyclohexane-1-carboxamide

X79

X79
Name:	(Prop-2-ynylthio)acetic acid
Formula:	C5 H6 O2 S
SMILES:	O=C(O)CSCC#C
InChi:	InChI=1S/C5H6O2S/c1-2-3-8-4-5(6)7/h1H,3-4H2,(H,6,7)
Definition date:	2023-10-24
Last modified:	2024-10-25
Release date:	2024-10-30
Identifier:	[(prop-2-yn-1-yl)sulfanyl]acetic acid

X7K

X7K
Name:	2-(Cyanomethylthio)acetic acid
Formula:	C4 H5 N O2 S
SMILES:	O=C(O)CSCC#N
InChi:	InChI=1S/C4H5NO2S/c5-1-2-8-3-4(6)7/h2-3H2,(H,6,7)
Definition date:	2023-10-24
Last modified:	2024-10-25
Release date:	2024-10-30
Identifier:	[(cyanomethyl)sulfanyl]acetic acid

X7Q

X7Q
Name:	(Allylthio)acetic acid
Formula:	C5 H8 O2 S
SMILES:	O=C(O)CSCC=C
InChi:	InChI=1S/C5H8O2S/c1-2-3-8-4-5(6)7/h2H,1,3-4H2,(H,6,7)
Definition date:	2023-10-24
Last modified:	2024-10-25
Release date:	2024-10-30
Identifier:	[(prop-2-en-1-yl)sulfanyl]acetic acid

XLQ

XLQ
Name:	2-azanyl-4-(trifluoromethyl)-6-[[(1~{R},3~{S})-3-(trifluoromethyl)cyclohexyl]methyl]-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one
Formula:	C15 H16 F6 N4 O
SMILES:	Nc1nc2CN(C[CH]3CCC[CH](C3)C(F)(F)F)C(=O)c2c(n1)C(F)(F)F
InChi:	InChI=1S/C15H16F6N4O/c16-14(17,18)8-3-1-2-7(4-8)5-25-6-9-10(12(25)26)11(15(19,20)21)24-13(22)23-9/h7-8H,1-6H2,(H2,22,23,24)
Definition date:	2023-11-03
Last modified:	2024-10-25
Release date:	2024-10-30
Identifier:	2-azanyl-4-(trifluoromethyl)-6-[[(1~{R},3~{S})-3-(trifluoromethyl)cyclohexyl]methyl]-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one

XQ8

XQ8
Name:	Geniposidic acid
Formula:	C16 H22 O10
SMILES:	OC[CH]1O[CH](O[CH]2OC=C([CH]3CC=C(CO)[CH]23)C(O)=O)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1
Definition date:	2023-11-08
Last modified:	2024-10-25
Release date:	2024-10-30
Identifier:	(1~{S},4~{a}~{S},7~{a}~{S})-7-(hydroxymethyl)-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-1,4~{a},5,7~{a}-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

W9R

W9R
Name:	(1R,2S)-2-[[3,5-bis(chloranyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
Formula:	C14 H15 Cl2 N O3
SMILES:	OC(=O)[CH]1CCCC[CH]1C(=O)Nc2cc(Cl)cc(Cl)c2
InChi:	InChI=1S/C14H15Cl2NO3/c15-8-5-9(16)7-10(6-8)17-13(18)11-3-1-2-4-12(11)14(19)20/h5-7,11-12H,1-4H2,(H,17,18)(H,19,20)/t11-,12+/m0/s1
Definition date:	2023-09-22
Last modified:	2024-10-25
Release date:	2024-10-30
Identifier:	(1~{R},2~{S})-2-[[3,5-bis(chloranyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

A1BDF

A1BDF
Name:	(5R,8R)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[d]pyrimidine
Formula:	C9 H11 N3
SMILES:	c1nc2CC3CCC(N3)c2cn1
InChi:	InChI=1S/C9H11N3/c1-2-8-7-4-10-5-11-9(7)3-6(1)12-8/h4-6,8,12H,1-3H2
Definition date:	2024-10-15
Last modified:	2024-10-25
Release date:	2024-10-30
Identifier:	(5R,8R)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[d]pyrimidine

A1BDO

A1BDO
Name:	N-[2-(6-methylpyridin-3-yl)ethyl]aniline
Formula:	C14 H16 N2
SMILES:	Cc1ccc(CCNc2ccccc2)cn1
InChi:	InChI=1S/C14H16N2/c1-12-7-8-13(11-16-12)9-10-15-14-5-3-2-4-6-14/h2-8,11,15H,9-10H2,1H3
Definition date:	2024-10-15
Last modified:	2024-10-25
Release date:	2024-10-30
Identifier:	N-[2-(6-methylpyridin-3-yl)ethyl]aniline

A1H9B

A1H9B
Name:	(R)-2-(2-((4-methoxyphenyl)sulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(9-oxo-9H-fluorene-4-carboxamido)acetate
Formula:	C32 H26 N2 O7 S
SMILES:	COc1ccc(cc1)[S](=O)(=O)N2CCc3ccc(cc3C2)[CH](NC(=O)c4cccc5C(=O)c6ccccc6c45)C(O)=O
InChi:	InChI=1S/C32H26N2O7S/c1-41-22-11-13-23(14-12-22)42(39,40)34-16-15-19-9-10-20(17-21(19)18-34)29(32(37)38)33-31(36)27-8-4-7-26-28(27)24-5-2-3-6-25(24)30(26)35/h2-14,17,29H,15-16,18H2,1H3,(H,33,36)(H,37,38)/t29-/m1/s1
Synonyms:	(2~{R})-2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1~{H}-isoquinolin-7-yl]-2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]ethanoic acid
Definition date:	2024-04-24
Last modified:	2024-10-25
Release date:	2024-10-30
Identifier:	(2~{R})-2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1~{H}-isoquinolin-7-yl]-2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]ethanoic acid

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