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TKI

TKI
Name:	2-[(4,6-diethyl-1,3,5-triazin-2-yl)-methyl-amino]ethanoic acid
Formula:	C10 H16 N4 O2
SMILES:	CCc1nc(CC)nc(n1)N(C)CC(O)=O
InChi:	InChI=1S/C10H16N4O2/c1-4-7-11-8(5-2)13-10(12-7)14(3)6-9(15)16/h4-6H2,1-3H3,(H,15,16)
Synonyms:	2-(N-methyl-N-(4,6-divinyl-1,3,5-triazin-2-yl)amino)acetic acid (precursor)
Definition date:	2023-01-06
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	2-[(4,6-diethyl-1,3,5-triazin-2-yl)-methyl-amino]ethanoic acid

SQT

SQT
Name:	6-(4-phenylpiperazin-1-yl)pyridine-3-carboximidamide
Formula:	C16 H19 N5
SMILES:	N=C(N)c1cnc(cc1)N1CCN(CC1)c1ccccc1
InChi:	InChI=1S/C16H19N5/c17-16(18)13-6-7-15(19-12-13)21-10-8-20(9-11-21)14-4-2-1-3-5-14/h1-7,12H,8-11H2,(H3,17,18)
Definition date:	2023-08-28
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	6-(4-phenylpiperazin-1-yl)pyridine-3-carboximidamide

TKM

TKM
Name:	1-(oxan-4-yl)-1H-pyrazole-5-carboxylic acid
Formula:	C9 H12 N2 O3
SMILES:	O=C(O)c1ccnn1C1CCOCC1
InChi:	InChI=1S/C9H12N2O3/c12-9(13)8-1-4-10-11(8)7-2-5-14-6-3-7/h1,4,7H,2-3,5-6H2,(H,12,13)
Definition date:	2023-08-28
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	1-(oxan-4-yl)-1H-pyrazole-5-carboxylic acid

TZR

TZR
Name:	1-[(3R,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]ethan-1-one
Formula:	C13 H17 N O2
SMILES:	OCC1CN(CC1c1ccccc1)C(=O)C
InChi:	InChI=1S/C13H17NO2/c1-10(16)14-7-12(9-15)13(8-14)11-5-3-2-4-6-11/h2-6,12-13,15H,7-9H2,1H3/t12-,13+/m1/s1
Definition date:	2023-08-28
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	1-[(3R,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]ethan-1-one

YWK

YWK
Name:	pentafluoropropanoic acid
Formula:	C3 H F5 O2
SMILES:	FC(F)(F)C(F)(F)C(=O)O
InChi:	InChI=1S/C3HF5O2/c4-2(5,1(9)10)3(6,7)8/h(H,9,10)
Definition date:	2023-06-22
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	pentafluoropropanoic acid

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

TM0

TM0
Name:	(1R)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethan-1-amine
Formula:	C11 H13 N3 O
SMILES:	CC(N)c1nc(Cc2ccccc2)no1
InChi:	InChI=1S/C11H13N3O/c1-8(12)11-13-10(14-15-11)7-9-5-3-2-4-6-9/h2-6,8H,7,12H2,1H3/t8-/m1/s1
Definition date:	2023-08-28
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	(1R)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethan-1-amine

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

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

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

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

U1I

U1I
Name:	methyl (3R)-3-(4-methylphenyl)pyrrolidine-3-carboxylate
Formula:	C13 H17 N O2
SMILES:	COC(=O)C1(CCNC1)c1ccc(C)cc1
InChi:	InChI=1S/C13H17NO2/c1-10-3-5-11(6-4-10)13(12(15)16-2)7-8-14-9-13/h3-6,14H,7-9H2,1-2H3/t13-/m0/s1
Definition date:	2023-08-29
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	methyl (3R)-3-(4-methylphenyl)pyrrolidine-3-carboxylate

U1X

U1X
Name:	N-phenylpyrrolidine-1-carboxamide
Formula:	C11 H14 N2 O
SMILES:	O=C(Nc1ccccc1)N1CCCC1
InChi:	InChI=1S/C11H14N2O/c14-11(13-8-4-5-9-13)12-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,14)
Definition date:	2023-08-29
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	N-phenylpyrrolidine-1-carboxamide

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)

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

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

U29

U29
Name:	methyl (5S)-1-acetyl-5-methyl-L-prolinate
Formula:	C9 H15 N O3
SMILES:	CC1CCC(C(=O)OC)N1C(=O)C
InChi:	InChI=1S/C9H15NO3/c1-6-4-5-8(9(12)13-3)10(6)7(2)11/h6,8H,4-5H2,1-3H3/t6-,8-/m0/s1
Definition date:	2023-08-29
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	methyl (5S)-1-acetyl-5-methyl-L-prolinate

TNU

TNU
Name:	(2R,3R)-2,3-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine
Formula:	C9 H15 N3 O S
SMILES:	Cc1nc(sn1)N1CCOC(C)C1C
InChi:	InChI=1S/C9H15N3OS/c1-6-7(2)13-5-4-12(6)9-10-8(3)11-14-9/h6-7H,4-5H2,1-3H3/t6-,7-/m1/s1
Definition date:	2023-08-28
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	(2R,3R)-2,3-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine

U2R

U2R
Name:	(4-fluorophenoxy)acetic acid
Formula:	C8 H7 F O3
SMILES:	O=C(O)COc1ccc(F)cc1
InChi:	InChI=1S/C8H7FO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
Definition date:	2023-08-29
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	(4-fluorophenoxy)acetic acid

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

U3C

U3C
Name:	N-(6-methylpyridin-2-yl)-D-prolinamide
Formula:	C11 H15 N3 O
SMILES:	O=C(Nc1cccc(C)n1)C1CCCN1
InChi:	InChI=1S/C11H15N3O/c1-8-4-2-6-10(13-8)14-11(15)9-5-3-7-12-9/h2,4,6,9,12H,3,5,7H2,1H3,(H,13,14,15)/t9-/m1/s1
Definition date:	2023-08-29
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	N-(6-methylpyridin-2-yl)-D-prolinamide

U3R

U3R
Name:	(3R,4S)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid
Formula:	C13 H15 N O3
SMILES:	OC(=O)C1CN(CC1c1ccccc1)C(=O)C
InChi:	InChI=1S/C13H15NO3/c1-9(15)14-7-11(12(8-14)13(16)17)10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3,(H,16,17)/t11-,12+/m1/s1
Definition date:	2023-08-29
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	(3R,4S)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid

KAX

KAX
Name:	9-[(1~{R},6~{R},8~{R},10~{S},15~{R},17~{R},18~{S})-8-(6-aminopurin-9-yl)-18-fluoranyl-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]purin-6-amine
Formula:	C21 H25 F N10 O9 P2
SMILES:	Nc1ncnc2n(cnc12)[CH]3C[CH]4O[P](O)(=O)OC[CH]5C[CH]([CH](F)[CH]5O[P](O)(=O)OC[CH]4O3)n6cnc7c(N)ncnc67
InChi:	InChI=1S/C21H25FN10O9P2/c22-14-10(31-7-29-15-18(23)25-5-27-20(15)31)1-9-3-37-42(33,34)40-11-2-13(32-8-30-16-19(24)26-6-28-21(16)32)39-12(11)4-38-43(35,36)41-17(9)14/h5-14,17H,1-4H2,(H,33,34)(H,35,36)(H2,23,25,27)(H2,24,26,28)/t9-,10-,11+,12-,13-,14+,17-/m1/s1
Definition date:	2022-05-23
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	9-[(1~{R},6~{R},8~{R},10~{S},15~{R},17~{R},18~{S})-8-(6-aminopurin-9-yl)-18-fluoranyl-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]purin-6-amine

U4C

U4C
Name:	(2S)-1',4'-dihydro-2'H-spiro[pyrrolidine-2,3'-quinolin]-2'-one
Formula:	C12 H14 N2 O
SMILES:	O=C1Nc2ccccc2CC21CCCN2
InChi:	InChI=1S/C12H14N2O/c15-11-12(6-3-7-13-12)8-9-4-1-2-5-10(9)14-11/h1-2,4-5,13H,3,6-8H2,(H,14,15)/t12-/m0/s1
Definition date:	2023-08-29
Last modified:	2023-11-24
Release date:	2023-11-29
Identifier:	(2S)-1',4'-dihydro-2'H-spiro[pyrrolidine-2,3'-quinolin]-2'-one

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