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XI3

XI3
Name:	(3S)-N-[(1-benzothiophen-5-yl)methyl]-1-[(2P)-2-(3-fluoro-4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
Formula:	C27 H25 F N6 O S
SMILES:	Cc1ccc(cc1F)n1cc2c(n1)ncnc2N1CCCC(C1)C(=O)NCc1cc2ccsc2cc1
InChi:	InChI=1S/C27H25FN6OS/c1-17-4-6-21(12-23(17)28)34-15-22-25(32-34)30-16-31-26(22)33-9-2-3-20(14-33)27(35)29-13-18-5-7-24-19(11-18)8-10-36-24/h4-8,10-12,15-16,20H,2-3,9,13-14H2,1H3,(H,29,35)/t20-/m0/s1
Definition date:	2022-11-21
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	(3S)-N-[(1-benzothiophen-5-yl)methyl]-1-[(2P)-2-(3-fluoro-4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide

U9R

U9R
Name:	(2S,3R)-3-methyl-N-(1,2,3-thiadiazol-5-yl)oxolane-2-carboxamide (non-preferred name)
Formula:	C8 H11 N3 O2 S
SMILES:	O=C(Nc1cnns1)C1OCCC1C
InChi:	InChI=1S/C8H11N3O2S/c1-5-2-3-13-7(5)8(12)10-6-4-9-11-14-6/h4-5,7H,2-3H2,1H3,(H,10,12)/t5-,7+/m1/s1
Definition date:	2023-08-31
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	(2S,3R)-3-methyl-N-(1,2,3-thiadiazol-5-yl)oxolane-2-carboxamide (non-preferred name)

T1U

T1U
Name:	(1-methyl-1H-benzimidazol-2-yl)methanol
Formula:	C9 H10 N2 O
SMILES:	OCc1nc2ccccc2n1C
InChi:	InChI=1S/C9H10N2O/c1-11-8-5-3-2-4-7(8)10-9(11)6-12/h2-5,12H,6H2,1H3
Definition date:	2023-08-28
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	(1-methyl-1H-benzimidazol-2-yl)methanol

XJ5

XJ5
Name:	[(4S)-4-amino-3,3-dimethylpiperidin-1-yl][(1S,3R,5R,7S)-3-methyl-5-phenyladamantan-1-yl]methanone
Formula:	C25 H36 N2 O
SMILES:	CC1(C)CN(CCC1N)C(=O)C12CC3CC(CC(C)(C3)C1)(C2)c1ccccc1
InChi:	InChI=1S/C25H36N2O/c1-22(2)17-27(10-9-20(22)26)21(28)25-13-18-11-23(3,15-25)14-24(12-18,16-25)19-7-5-4-6-8-19/h4-8,18,20H,9-17,26H2,1-3H3/t18-,20-,23+,24+,25-/m0/s1
Definition date:	2022-11-22
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	[(4S)-4-amino-3,3-dimethylpiperidin-1-yl][(1S,3R,5R,7S)-3-methyl-5-phenyladamantan-1-yl]methanone

UO6

UO6
Name:	4-[(E)-[4-methanoyl-6-methyl-5-oxidanyl-3-(phosphonooxymethyl)pyridin-2-yl]diazenyl]benzene-1,3-disulfonic acid
Formula:	C14 H14 N3 O12 P S2
SMILES:	Cc1nc(N=Nc2ccc(cc2[S](O)(=O)=O)[S](O)(=O)=O)c(CO[P](O)(O)=O)c(C=O)c1O
InChi:	InChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b17-16+
Synonyms:	Ppads
Definition date:	2023-06-10
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	4-[(~{E})-[4-methanoyl-6-methyl-5-oxidanyl-3-(phosphonooxymethyl)pyridin-2-yl]diazenyl]benzene-1,3-disulfonic acid

4IE

4IE
Name:	[4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethyl-azanium
Formula:	C25 H31 Br N
SMILES:	CC1(C)[CH]2CC=C(C[N+](C)(C)Cc3ccc(cc3)c4ccccc4Br)[CH]1C2
InChi:	InChI=1S/C25H31BrN/c1-25(2)21-14-13-20(23(25)15-21)17-27(3,4)16-18-9-11-19(12-10-18)22-7-5-6-8-24(22)26/h5-13,21,23H,14-17H2,1-4H3/q+1/t21-,23-/m0/s1
Synonyms:	VUF11222
Definition date:	2023-01-05
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	[4-(2-bromophenyl)phenyl]methyl-[[(1~{R},5~{S})-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethyl-azanium

T2U

T2U
Name:	2-chloro-1,3-benzoxazole
Formula:	C7 H4 Cl N O
SMILES:	Clc1nc2ccccc2o1
InChi:	InChI=1S/C7H4ClNO/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
Definition date:	2023-08-28
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	2-chloro-1,3-benzoxazole

XKE

XKE
Name:	(1~{R},3~{a}~{R},6~{a}~{R})-4-phenyl-3~{a}-(1-phenylethenyl)-5-[9-(1~{H}-1,2,3,4-tetrazol-5-yl)nonyl]-2,3,6,6~{a}-tetrahydro-1~{H}-pentalen-1-ol
Formula:	C32 H40 N4 O
SMILES:	C=C(c1ccccc1)C12CCC(O)C2CC(CCCCCCCCCc2nnn[NH]2)=C1c1ccccc1
InChi:	InChI=1S/C32H40N4O/c1-24(25-15-10-7-11-16-25)32-22-21-29(37)28(32)23-27(31(32)26-17-12-8-13-18-26)19-9-5-3-2-4-6-14-20-30-33-35-36-34-30/h7-8,10-13,15-18,28-29,37H,1-6,9,14,19-23H2,(H,33,34,35,36)/t28-,29+,32-/m0/s1
Definition date:	2022-11-23
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	(1R,3aR,6aR)-4-phenyl-3a-(1-phenylethenyl)-5-[9-(1H-tetrazol-5-yl)nonyl]-1,2,3,3a,6,6a-hexahydropentalen-1-ol (non-preferred name)

T4R

T4R
Name:	5-iodo-1H-pyrazole
Formula:	C3 H3 I N2
SMILES:	Ic1ccn[NH]1
InChi:	InChI=1S/C3H3IN2/c4-3-1-2-5-6-3/h1-2H,(H,5,6)
Definition date:	2023-08-28
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	5-iodo-1H-pyrazole

R4U

R4U
Name:	~{N}4-cyclohexyl-2~{H}-pyrazolo[3,4-d]pyrimidine-4,6-diamine
Formula:	C11 H16 N6
SMILES:	Nc1nc(NC2CCCCC2)c3c[nH]nc3n1
InChi:	InChI=1S/C11H16N6/c12-11-15-9(8-6-13-17-10(8)16-11)14-7-4-2-1-3-5-7/h6-7H,1-5H2,(H4,12,13,14,15,16,17)
Definition date:	2022-11-23
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	~{N}4-cyclohexyl-2~{H}-pyrazolo[3,4-d]pyrimidine-4,6-diamine

T63

T63
Name:	2-phenylpyrimidin-5-ol
Formula:	C10 H8 N2 O
SMILES:	Oc1cnc(nc1)c1ccccc1
InChi:	InChI=1S/C10H8N2O/c13-9-6-11-10(12-7-9)8-4-2-1-3-5-8/h1-7,13H
Definition date:	2023-08-28
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	2-phenylpyrimidin-5-ol

V5L

V5L
Name:	1-(4-methoxyphenyl)-1,2,3,4-tetrazole
Formula:	C8 H8 N4 O
SMILES:	COc1ccc(cc1)n2cnnn2
InChi:	InChI=1S/C8H8N4O/c1-13-8-4-2-7(3-5-8)12-6-9-10-11-12/h2-6H,1H3
Definition date:	2023-07-07
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	1-(4-methoxyphenyl)-1,2,3,4-tetrazole

T6R

T6R
Name:	1-ethyl-1H-benzimidazole
Formula:	C9 H10 N2
SMILES:	CCn1cnc2ccccc21
InChi:	InChI=1S/C9H10N2/c1-2-11-7-10-8-5-3-4-6-9(8)11/h3-7H,2H2,1H3
Definition date:	2023-08-28
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	1-ethyl-1H-benzimidazole

V6C

V6C
Name:	1-(3-methoxyphenyl)-1,2,3,4-tetrazole
Formula:	C8 H8 N4 O
SMILES:	COc1cccc(c1)n2cnnn2
InChi:	InChI=1S/C8H8N4O/c1-13-8-4-2-3-7(5-8)12-6-9-10-11-12/h2-6H,1H3
Definition date:	2023-07-07
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	1-(3-methoxyphenyl)-1,2,3,4-tetrazole

T7B

T7B
Name:	(1'S)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione
Formula:	C11 H10 N2 O2
SMILES:	O=C1NC(=O)NC21CCc1ccccc12
InChi:	InChI=1S/C11H10N2O2/c14-9-11(13-10(15)12-9)6-5-7-3-1-2-4-8(7)11/h1-4H,5-6H2,(H2,12,13,14,15)/t11-/m0/s1
Definition date:	2023-08-28
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	(1'S)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione

T7L

T7L
Name:	2-phenyl-1,3-thiazole-5-carboxylic acid
Formula:	C10 H7 N O2 S
SMILES:	O=C(O)c1cnc(s1)c1ccccc1
InChi:	InChI=1S/C10H7NO2S/c12-10(13)8-6-11-9(14-8)7-4-2-1-3-5-7/h1-6H,(H,12,13)
Definition date:	2023-08-28
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	2-phenyl-1,3-thiazole-5-carboxylic acid

NWR

NWR
Name:	(8~{S},14~{S},18~{E})-8-[(4-chlorophenyl)methyl]-3,21-dithia-7,10,16-triazatricyclo[21.2.2.1^{10,14}]octacosa-1(26),18,23(27),24-tetraene-6,9,15-trione
Formula:	C30 H36 Cl N3 O3 S2
SMILES:	Clc1ccc(C[CH]2NC(=O)CCSCc3ccc(CSCC=CCNC(=O)[CH]4CCC[N](C4)C2=O)cc3)cc1
InChi:	InChI=1S/C30H36ClN3O3S2/c31-26-11-9-22(10-12-26)18-27-30(37)34-15-3-4-25(19-34)29(36)32-14-1-2-16-38-20-23-5-7-24(8-6-23)21-39-17-13-28(35)33-27/h1-2,5-12,25,27H,3-4,13-21H2,(H,32,36)(H,33,35)/b2-1+/t25-,27-/m0/s1
Definition date:	2022-08-24
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	(8~{S},14~{S},18~{E})-8-[(4-chlorophenyl)methyl]-3,21-dithia-7,10,16-triazatricyclo[21.2.2.1^{10,14}]octacosa-1(26),18,23(27),24-tetraene-6,9,15-trione

T7U

T7U
Name:	N-cyclopropyl-2-hydroxybenzamide
Formula:	C10 H11 N O2
SMILES:	O=C(NC1CC1)c1ccccc1O
InChi:	InChI=1S/C10H11NO2/c12-9-4-2-1-3-8(9)10(13)11-7-5-6-7/h1-4,7,12H,5-6H2,(H,11,13)
Definition date:	2023-08-28
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	N-cyclopropyl-2-hydroxybenzamide

T89

T89
Name:	[4-(hydroxymethyl)piperidin-1-yl](phenyl)methanone
Formula:	C13 H17 N O2
SMILES:	O=C(c1ccccc1)N1CCC(CO)CC1
InChi:	InChI=1S/C13H17NO2/c15-10-11-6-8-14(9-7-11)13(16)12-4-2-1-3-5-12/h1-5,11,15H,6-10H2
Definition date:	2023-08-28
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	[4-(hydroxymethyl)piperidin-1-yl](phenyl)methanone

OU3

OU3
Name:	3-(4-fluoranyl-3-methyl-phenyl)-2-(2-methylpropyl)-5,6,7-tris(oxidanyl)quinazolin-4-one
Formula:	C19 H19 F N2 O4
SMILES:	CC(C)CC1=Nc2cc(O)c(O)c(O)c2C(=O)N1c3ccc(F)c(C)c3
InChi:	InChI=1S/C19H19FN2O4/c1-9(2)6-15-21-13-8-14(23)17(24)18(25)16(13)19(26)22(15)11-4-5-12(20)10(3)7-11/h4-5,7-9,23-25H,6H2,1-3H3
Definition date:	2023-02-10
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	3-(4-fluoranyl-3-methyl-phenyl)-2-(2-methylpropyl)-5,6,7-tris(oxidanyl)quinazolin-4-one

T8O

T8O
Name:	4-[(difluoromethyl)sulfanyl]aniline
Formula:	C7 H7 F2 N S
SMILES:	FC(F)Sc1ccc(N)cc1
InChi:	InChI=1S/C7H7F2NS/c8-7(9)11-6-3-1-5(10)2-4-6/h1-4,7H,10H2
Definition date:	2023-08-28
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	4-[(difluoromethyl)sulfanyl]aniline

QUF

QUF
Name:	~{N}-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
Formula:	C27 H19 F6 N7 O
SMILES:	Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cc(cc(c4)C(F)(F)F)C(F)(F)F)nc(nc12)c5cccnc5
InChi:	InChI=1S/C27H19F6N7O/c1-14-5-6-15(25(41)36-19-10-17(26(28,29)30)9-18(11-19)27(31,32)33)8-21(14)37-23-20-13-35-40(2)24(20)39-22(38-23)16-4-3-7-34-12-16/h3-13H,1-2H3,(H,36,41)(H,37,38,39)
Definition date:	2022-11-15
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	~{N}-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide

T9F

T9F
Name:	4-(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine
Formula:	C12 H15 N O
SMILES:	COc1ccc(cc1)C1=CCNCC1
InChi:	InChI=1S/C12H15NO/c1-14-12-4-2-10(3-5-12)11-6-8-13-9-7-11/h2-6,13H,7-9H2,1H3
Definition date:	2023-08-28
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	4-(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine

W5W

W5W
Name:	(1S,2S,11aS)-1-methoxy-1,4,7,10-tetramethyl-2,9-bis(oxidanyl)-2,11a-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione
Formula:	C18 H20 O7
SMILES:	CO[C]1(C)[CH](O)C(=O)C(=C2OC(=O)c3c(C)cc(O)c(C)c3O[CH]12)C
InChi:	InChI=1S/C18H20O7/c1-7-6-10(19)8(2)13-11(7)17(22)25-14-9(3)12(20)15(21)18(4,23-5)16(14)24-13/h6,15-16,19,21H,1-5H3/t15-,16+,18+/m1/s1
Definition date:	2023-05-03
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	(1~{S},2~{S},11~{a}~{S})-1-methoxy-1,4,7,10-tetramethyl-2,9-bis(oxidanyl)-2,11~{a}-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione

T9X

T9X
Name:	5-(propan-2-yl)-3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
Formula:	C9 H15 N3 O
SMILES:	CC(C)c1nc(no1)C1NCCC1
InChi:	InChI=1S/C9H15N3O/c1-6(2)9-11-8(12-13-9)7-4-3-5-10-7/h6-7,10H,3-5H2,1-2H3/t7-/m0/s1
Definition date:	2023-08-28
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	5-(propan-2-yl)-3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole

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