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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

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

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

89N

89N
Name:	(2E)-but-2-ene-1,4-diol
Formula:	C4 H8 O2
SMILES:	OCC=CCO
InChi:	InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2/b2-1+
Definition date:	2021-09-14
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	(2E)-but-2-ene-1,4-diol

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

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

5H0

5H0
Name:	(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate
Formula:	C22 H26 N2 O4 S
SMILES:	CN(C)CCN1c2ccccc2SC(C(OC(C)=O)C1=O)c1ccc(OC)cc1
InChi:	InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m0/s1
Definition date:	2021-07-19
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate

5I4

5I4
Name:	~{N}-[3-[5-(2-azanylpyrimidin-4-yl)-2-[(3~{S})-morpholin-3-yl]-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,5-bis(fluoranyl)benzenesulfonamide
Formula:	C23 H19 F3 N6 O3 S2
SMILES:	Nc1nccc(n1)c2sc(nc2c3cccc(N[S](=O)(=O)c4cc(F)ccc4F)c3F)[CH]5COCCN5
InChi:	InChI=1S/C23H19F3N6O3S2/c24-12-4-5-14(25)18(10-12)37(33,34)32-15-3-1-2-13(19(15)26)20-21(16-6-7-29-23(27)30-16)36-22(31-20)17-11-35-9-8-28-17/h1-7,10,17,28,32H,8-9,11H2,(H2,27,29,30)/t17-/m0/s1
Definition date:	2021-07-09
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	~{N}-[3-[5-(2-azanylpyrimidin-4-yl)-2-[(3~{S})-morpholin-3-yl]-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,5-bis(fluoranyl)benzenesulfonamide

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

6IX

6IX
Name:	(2~{S})-~{N}-[(2~{S})-1-(~{tert}-butylamino)-1-oxidanylidene-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-~{tert}-butylphenyl)methyl-methyl-amino]-4-methyl-pentanamide
Formula:	C38 H53 N3 O3
SMILES:	CC(C)C[CH](N(C)Cc1ccc(cc1)C(C)(C)C)C(=O)N[CH](Cc2ccc(OCc3ccccc3)cc2)C(=O)NC(C)(C)C
InChi:	InChI=1S/C38H53N3O3/c1-27(2)23-34(41(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)39-33(35(42)40-38(6,7)8)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H,39,43)(H,40,42)/t33-,34-/m0/s1
Definition date:	2021-09-21
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	(2~{S})-~{N}-[(2~{S})-1-(~{tert}-butylamino)-1-oxidanylidene-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-~{tert}-butylphenyl)methyl-methyl-amino]-4-methyl-pentanamide

SK5

SK5
Name:	(E)-3-phenyl-1-(4-(trifluoromethyl)phenyl)prop-2-en-1-one
Formula:	C16 H11 F3 O
SMILES:	FC(F)(F)c1ccc(cc1)C(=O)C=Cc2ccccc2
InChi:	InChI=1S/C16H11F3O/c17-16(18,19)14-9-7-13(8-10-14)15(20)11-6-12-4-2-1-3-5-12/h1-11H/b11-6+
Synonyms:	(~{E})-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
Definition date:	2020-11-23
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	(~{E})-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

SKB

SKB
Name:	(E)-3-phenyl-1-(3-(trifluoromethyl)phenyl)prop-2-en-1-one
Formula:	C16 H11 F3 O
SMILES:	FC(F)(F)c1cccc(c1)C(=O)C=Cc2ccccc2
InChi:	InChI=1S/C16H11F3O/c17-16(18,19)14-8-4-7-13(11-14)15(20)10-9-12-5-2-1-3-6-12/h1-11H/b10-9+
Synonyms:	(~{E})-3-phenyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
Definition date:	2020-11-23
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	(~{E})-3-phenyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

RR5

RR5
Name:	(2~{S})-2-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid
Formula:	C19 H24 Cl2 N2 O5 S
SMILES:	CC[CH]1CN([CH](C)C(O)=O)C(=O)[CH]2CCC[CH]1N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3
InChi:	InChI=1S/C19H24Cl2N2O5S/c1-3-12-10-22(11(2)19(25)26)18(24)17-6-4-5-16(12)23(17)29(27,28)15-8-13(20)7-14(21)9-15/h7-9,11-12,16-17H,3-6,10H2,1-2H3,(H,25,26)/t11-,12-,16+,17-/m0/s1
Synonyms:	(2S)-2-((1S,5R,6R)-10-((3,5-dichlorophenyl)sulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)propanoic acid
Definition date:	2020-10-20
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	(2~{S})-2-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid

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

JBU

JBU
Name:	(4R,5R)-4,5,6-tris(oxidanyl)-2-oxidanylidene-hexanoic acid
Formula:	C6 H10 O6
SMILES:	OC[CH](O)[CH](O)CC(=O)C(O)=O
InChi:	InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5-/m1/s1
Definition date:	2021-05-13
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	(4~{R},5~{R})-4,5,6-tris(oxidanyl)-2-oxidanylidene-hexanoic acid

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

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

8DN

8DN
Name:	1-(3,5-dimethylphenyl)-4-methyl-1H-1,2,3-triazole
Formula:	C11 H13 N3
SMILES:	Cc1cc(C)cc(c1)n1cc(C)nn1
InChi:	InChI=1S/C11H13N3/c1-8-4-9(2)6-11(5-8)14-7-10(3)12-13-14/h4-7H,1-3H3
Definition date:	2021-09-14
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	1-(3,5-dimethylphenyl)-4-methyl-1H-1,2,3-triazole

PG1

PG1
Name:	PENICILLIN G ACYL-SERINE
Formula:	C19 H23 N3 O7 S
SMILES:	O=C(NC(C(=O)OCC(C([O-])=O)N)C1SC(C(N1)C([O-])=O)(C)C)Cc2ccccc2
InChi:	InChI=1S/C19H25N3O7S/c1-19(2)14(17(26)27)22-15(30-19)13(18(28)29-9-11(20)16(24)25)21-12(23)8-10-6-4-3-5-7-10/h3-7,11,13-15,22H,8-9,20H2,1-2H3,(H,21,23)(H,24,25)(H,26,27)/p-2/t11-,13-,14-,15+/m0/s1
Definition date:	2002-10-07
Last modified:	2021-10-28
Identifier:	(2R,4S)-2-{(1R)-2-[(2S)-2-amino-2-carboxylatoethoxy]-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylate

98
Name:	(4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
Formula:	C10 H12 N2 O
SMILES:	CC1Nc2c(NC(C1)=O)cccc2
InChi:	InChI=1S/C10H12N2O/c1-7-6-10(13)12-9-5-3-2-4-8(9)11-7/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m1/s1
Definition date:	2015-03-12
Last modified:	2021-10-26
Release date:	2016-04-20
Identifier:	(4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one

986

986
Name:	(4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
Formula:	C10 H12 N2 O
SMILES:	CC1Nc2c(NC(C1)=O)cccc2
InChi:	InChI=1S/C10H12N2O/c1-7-6-10(13)12-9-5-3-2-4-8(9)11-7/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m1/s1
Definition date:	2015-03-12
Last modified:	2021-10-26
Release date:	2016-04-20
Identifier:	(4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one

ZHJ

ZHJ
Name:	5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-phenyl-1,6-dihydropyrimidine-4-carboxamide
Formula:	C20 H19 N3 O5
SMILES:	OC1=C(N=C(NC1=O)c1ccccc1)C(=O)NCCc1ccc(O)c(OC)c1
InChi:	InChI=1S/C20H19N3O5/c1-28-15-11-12(7-8-14(15)24)9-10-21-19(26)16-17(25)20(27)23-18(22-16)13-5-3-2-4-6-13/h2-8,11,24-25H,9-10H2,1H3,(H,21,26)(H,22,23,27)
Definition date:	2021-04-28
Last modified:	2021-10-22
Release date:	2021-10-27
Identifier:	5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-phenyl-1,6-dihydropyrimidine-4-carboxamide

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