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A1I4R

A1I4R
Name:	(3R)-3-phenylsulfanylpiperidine-2,6-dione
Formula:	C11 H11 N O2 S
SMILES:	O=C1CC[CH](Sc2ccccc2)C(=O)N1
InChi:	InChI=1S/C11H11NO2S/c13-10-7-6-9(11(14)12-10)15-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13,14)/t9-/m1/s1
Definition date:	2025-02-26
Last modified:	2025-10-24
Release date:	2025-10-29
Identifier:	(3~{R})-3-phenylsulfanylpiperidine-2,6-dione

1T2

1T2
Name:	5-chloranyl-3-[(4-methylsulfonylphenyl)carbonylamino]-1-benzofuran-2-carboxylic acid
Formula:	C17 H12 Cl N O6 S
SMILES:	C[S](=O)(=O)c1ccc(cc1)C(=O)Nc2c(oc3ccc(Cl)cc23)C(O)=O
InChi:	InChI=1S/C17H12ClNO6S/c1-26(23,24)11-5-2-9(3-6-11)16(20)19-14-12-8-10(18)4-7-13(12)25-15(14)17(21)22/h2-8H,1H3,(H,19,20)(H,21,22)
Definition date:	2022-10-25
Last modified:	2025-10-24
Release date:	2025-10-29
Identifier:	5-chloranyl-3-[(4-methylsulfonylphenyl)carbonylamino]-1-benzofuran-2-carboxylic acid

A1IBU

A1IBU
Name:	2-hydroxy-3-keto-glucal
Formula:	C6 H8 O5
SMILES:	OC[CH]1OC=C(O)C(=O)[CH]1O
InChi:	InChI=1S/C6H8O5/c7-1-4-6(10)5(9)3(8)2-11-4/h2,4,6-8,10H,1H2/t4-,6-/m1/s1
Synonyms:	(2~{R},3~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-2,3-dihydropyran-4-one
Definition date:	2024-05-14
Last modified:	2025-10-24
Release date:	2025-10-29
Identifier:	(2~{R},3~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-2,3-dihydropyran-4-one

A1IHQ

A1IHQ
Name:	carborane inhibitor
Formula:	C17 H17 B10 Cl N3 O2 S
SMILES:	Clc1cccc(C[CH](NC(=O)CS[B]2345[B]678[B]9%10%11[B]6%12%13[B]27%14[B]%12%15%16[B]3%14%17[B]4%18%19[B]589[B]%10%18%20[C+]%11%13%15[C+]%16%17%19%20)C(=O)NC%21(CC%21)C=N)c1
InChi:	InChI=1S/C17H17B10ClN3O2S/c28-11-3-1-2-10(6-11)7-12(14(33)31-15(9-29)4-5-15)30-13(32)8-34-27-22-17-16-18(17,22)20(16)21(16)19(16,17)23(17,22,27)25(19,21,27)26(20,21,27)24(18,20,22)27/h1-3,6,9,12,29H,4-5,7-8H2,(H,30,32)(H,31,33)/q+2/b29-9+/t12-/m0/s1
Synonyms:	carborane inhibitor
Definition date:	2024-07-09
Last modified:	2025-10-24
Release date:	2025-10-29

A1IRU

A1IRU
Name:	2-oxidanyl-4-propan-2-yl-cyclohepta-2,4,6-trien-1-one
Formula:	C10 H12 O2
SMILES:	CC(C)C1=CC=CC(=O)C(=C1)O
InChi:	InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)
Synonyms:	2-hydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one
Definition date:	2024-10-14
Last modified:	2025-10-24
Release date:	2025-10-29
Identifier:	2-oxidanyl-4-propan-2-yl-cyclohepta-2,4,6-trien-1-one

A1IRV

A1IRV
Name:	1-carbamimidoyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
Formula:	C10 H16 N6 O2 S
SMILES:	NC(=N)NC(=N)NCCc1ccc(cc1)[S](N)(=O)=O
InChi:	InChI=1S/C10H16N6O2S/c11-9(12)16-10(13)15-6-5-7-1-3-8(4-2-7)19(14,17)18/h1-4H,5-6H2,(H2,14,17,18)(H6,11,12,13,15,16)
Synonyms:	1-carbamimidamido-N-[2-(4-sulfamoylphenyl)ethyl]methanimidamide
Definition date:	2024-10-14
Last modified:	2025-10-24
Release date:	2025-10-29
Identifier:	1-carbamimidoyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine

A1ISB

A1ISB
Name:	(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl 4-{2-[4-({2-[2-({2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}amino)ethoxy]ethoxy}methyl)-1H-1,2,3-triazol-1-yl]ethyl}benzoate
Formula:	C57 H65 Cl N8 O15
SMILES:	CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)c3ccc(CCn4cc(COCCOCCNc5cccc6C(=O)N([CH]7CCC(=O)NC7=O)C(=O)c56)nn4)cc3)[C]8(C)O[CH]8[CH](C)[CH]9C[C]1(O)NC(=O)O9
InChi:	InChI=1S/C57H65ClN8O15/c1-32-9-7-12-44(76-6)57(74)29-43(79-55(73)61-57)33(2)50-56(3,81-50)45(28-47(68)64(4)41-26-35(25-32)27-42(75-5)49(41)58)80-54(72)36-15-13-34(14-16-36)19-21-65-30-37(62-63-65)31-78-24-23-77-22-20-59-39-11-8-10-38-48(39)53(71)66(52(38)70)40-17-18-46(67)60-51(40)69/h7-16,26-27,30,33,40,43-45,50,59,74H,17-25,28-29,31H2,1-6H3,(H,61,73)(H,60,67,69)/b12-7+,32-9+/t33-,40-,43+,44-,45+,50+,56+,57+/m1/s1
Definition date:	2024-10-23
Last modified:	2025-10-24
Release date:	2025-10-29

A1ISE

A1ISE
Name:	N-[5-(1-{2-[4-({[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl]oxy}carbonyl)phenyl]ethyl}-1H-1,2,3-triazol-4-yl)pentanoyl]-3-methyl-D-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide
Formula:	C66 H82 Cl N9 O13 S
SMILES:	CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)c3ccc(CCn4cc(CCCCC(=O)N[CH](C(=O)N5C[CH](O)C[CH]5C(=O)NCc6ccc(cc6)c7scnc7C)C(C)(C)C)nn4)cc3)[C]8(C)O[CH]8[CH](C)[CH]9C[C]1(O)NC(=O)O9
InChi:	InChI=1S/C66H82ClN9O13S/c1-38-14-13-16-52(86-10)66(84)33-51(87-63(83)71-66)39(2)59-65(7,89-59)53(32-55(79)74(8)48-29-43(28-38)30-50(85-9)56(48)67)88-62(82)45-24-18-41(19-25-45)26-27-75-35-46(72-73-75)15-11-12-17-54(78)70-58(64(4,5)6)61(81)76-36-47(77)31-49(76)60(80)68-34-42-20-22-44(23-21-42)57-40(3)69-37-90-57/h13-14,16,18-25,29-30,35,37,39,47,49,51-53,58-59,77,84H,11-12,15,17,26-28,31-34,36H2,1-10H3,(H,68,80)(H,70,78)(H,71,83)/b16-13+,38-14+/t39-,47-,49+,51+,52-,53+,58+,59+,65+,66+/m1/s1
Definition date:	2024-10-23
Last modified:	2025-10-24
Release date:	2025-10-29

A1IW6

A1IW6
Name:	(3~{S})-3-indol-1-ylpiperidine-2,6-dione
Formula:	C13 H12 N2 O2
SMILES:	O=C1CC[CH](n2ccc3ccccc23)C(=O)N1
InChi:	InChI=1S/C13H12N2O2/c16-12-6-5-11(13(17)14-12)15-8-7-9-3-1-2-4-10(9)15/h1-4,7-8,11H,5-6H2,(H,14,16,17)/t11-/m0/s1
Definition date:	2024-12-19
Last modified:	2025-10-24
Release date:	2025-10-29
Identifier:	(3~{S})-3-indol-1-ylpiperidine-2,6-dione

A1IW9

A1IW9
Name:	(3~{R})-3-phenoxypiperidine-2,6-dione
Formula:	C11 H11 N O3
SMILES:	O=C1CC[CH](Oc2ccccc2)C(=O)N1
InChi:	InChI=1S/C11H11NO3/c13-10-7-6-9(11(14)12-10)15-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13,14)/t9-/m1/s1
Definition date:	2024-12-19
Last modified:	2025-10-24
Release date:	2025-10-29
Identifier:	(3~{R})-3-phenoxypiperidine-2,6-dione

A1IXA

A1IXA
Name:	(3S)-3-phenylsulfanylpiperidine-2,6-dione
Formula:	C11 H11 N O2 S
SMILES:	O=C1CC[CH](Sc2ccccc2)C(=O)N1
InChi:	InChI=1S/C11H11NO2S/c13-10-7-6-9(11(14)12-10)15-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13,14)/t9-/m0/s1
Definition date:	2024-12-19
Last modified:	2025-10-24
Release date:	2025-10-29
Identifier:	(3~{S})-3-phenylsulfanylpiperidine-2,6-dione

A1JFU

A1JFU
Name:	2-[3,5-bis(fluoranyl)phenoxy]-2-methyl-propan-1-amine
Formula:	C10 H13 F2 N O
SMILES:	CC(C)(CN)Oc1cc(F)cc(F)c1
InChi:	InChI=1S/C10H13F2NO/c1-10(2,6-13)14-9-4-7(11)3-8(12)5-9/h3-5H,6,13H2,1-2H3
Definition date:	2025-06-05
Last modified:	2025-10-24
Release date:	2025-10-29
Identifier:	2-[3,5-bis(fluoranyl)phenoxy]-2-methyl-propan-1-amine

A1JFV

A1JFV
Name:	~{N}-[3-(aminomethyl)phenyl]-4-fluoranyl-benzamide
Formula:	C14 H13 F N2 O
SMILES:	NCc1cccc(NC(=O)c2ccc(F)cc2)c1
InChi:	InChI=1S/C14H13FN2O/c15-12-6-4-11(5-7-12)14(18)17-13-3-1-2-10(8-13)9-16/h1-8H,9,16H2,(H,17,18)
Definition date:	2025-06-05
Last modified:	2025-10-24
Release date:	2025-10-29
Identifier:	~{N}-[3-(aminomethyl)phenyl]-4-fluoranyl-benzamide

A1JFZ

A1JFZ
Name:	(3,5-dimethylfuran-2-yl)-[(2~{S})-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
Formula:	C13 H20 N2 O2
SMILES:	CNC[CH]1CCCN1C(=O)c2oc(C)cc2C
InChi:	InChI=1S/C13H20N2O2/c1-9-7-10(2)17-12(9)13(16)15-6-4-5-11(15)8-14-3/h7,11,14H,4-6,8H2,1-3H3/t11-/m0/s1
Definition date:	2025-06-06
Last modified:	2025-10-24
Release date:	2025-10-29
Identifier:	(3,5-dimethylfuran-2-yl)-[(2~{S})-2-(methylaminomethyl)pyrrolidin-1-yl]methanone

A1JL7

A1JL7
Name:	3-[[4-cyclobutyl-6-(3,4-dihydro-2~{H}-quinolin-1-yl)pyrimidin-2-yl]amino]propanoic acid
Formula:	C20 H24 N4 O2
SMILES:	OC(=O)CCNc1nc(cc(n1)N2CCCc3ccccc23)C4CCC4
InChi:	InChI=1S/C20H24N4O2/c25-19(26)10-11-21-20-22-16(14-6-3-7-14)13-18(23-20)24-12-4-8-15-5-1-2-9-17(15)24/h1-2,5,9,13-14H,3-4,6-8,10-12H2,(H,25,26)(H,21,22,23)
Definition date:	2025-08-04
Last modified:	2025-10-24
Release date:	2025-10-29
Identifier:	3-[[4-cyclobutyl-6-(3,4-dihydro-2~{H}-quinolin-1-yl)pyrimidin-2-yl]amino]propanoic acid

A1JL8

A1JL8
Name:	3-[[4-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid
Formula:	C19 H21 F3 N4 O2
SMILES:	CC1(C)CCN(c2cc(nc(NCCC(O)=O)n2)C(F)(F)F)c3ccccc13
InChi:	InChI=1S/C19H21F3N4O2/c1-18(2)8-10-26(13-6-4-3-5-12(13)18)15-11-14(19(20,21)22)24-17(25-15)23-9-7-16(27)28/h3-6,11H,7-10H2,1-2H3,(H,27,28)(H,23,24,25)
Definition date:	2025-08-04
Last modified:	2025-10-24
Release date:	2025-10-29
Identifier:	3-[[4-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid

A1JM3

A1JM3
Name:	N-[(2S)-1-[[(3S)-2,5-bis(oxidanylidene)pyrrolidin-3-yl]amino]-1-oxidanylidene-propan-2-yl]-9-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]nonanamide
Formula:	C35 H43 Cl N8 O5 S
SMILES:	C[CH](NC(=O)CCCCCCCCNC(=O)C[CH]1N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n4c(C)nnc14)C(=O)N[CH]5CC(=O)NC5=O
InChi:	InChI=1S/C35H43ClN8O5S/c1-19-21(3)50-35-30(19)31(23-12-14-24(36)15-13-23)39-25(32-43-42-22(4)44(32)35)17-28(46)37-16-10-8-6-5-7-9-11-27(45)38-20(2)33(48)40-26-18-29(47)41-34(26)49/h12-15,20,25-26H,5-11,16-18H2,1-4H3,(H,37,46)(H,38,45)(H,40,48)(H,41,47,49)/t20-,25-,26-/m0/s1
Definition date:	2025-08-11
Last modified:	2025-10-24
Release date:	2025-10-29
Identifier:	~{N}-[(2~{S})-1-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]amino]-1-oxidanylidene-propan-2-yl]-9-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]nonanamide

X5W

X5W
Name:	[3-[(4,7-dimethoxyquinolin-2-yl)carbonylamino]-5-[methyl-(phenylmethyl)carbamoyl]phenyl]-oxidanyl-oxidanylidene-boron
Formula:	C27 H25 B N3 O6
SMILES:	COc1ccc2c(OC)cc(nc2c1)C(=O)Nc3cc(cc(c3)C(=O)N(C)Cc4ccccc4)[B](O)=O
InChi:	InChI=1S/C27H25BN3O6/c1-31(16-17-7-5-4-6-8-17)27(33)18-11-19(28(34)35)13-20(12-18)29-26(32)24-15-25(37-3)22-10-9-21(36-2)14-23(22)30-24/h4-15,34H,16H2,1-3H3,(H,29,32)
Definition date:	2023-06-02
Last modified:	2025-10-23
Release date:	2024-02-07
Identifier:	[3-[(4,7-dimethoxyquinolin-2-yl)carbonylamino]-5-[methyl-(phenylmethyl)carbamoyl]phenyl]-oxidanyl-oxidanylidene-boron

MS6

MS6
Name:	(2S)-2-amino-4-(methylsulfanyl)butane-1-thiol
Formula:	C5 H13 N O S2
SMILES:	C(N)(CS)CCSC
InChi:	InChI=1S/C5H13NOS2/c1-9-3-2-4(6)5(7)8/h4-5,7-8H,2-3,6H2,1H3/t4-,5?/m0/s1
Definition date:	2020-09-03
Last modified:	2025-10-23
Release date:	2020-09-23
Identifier:	(2S)-2-amino-4-(methylsulfanyl)butane-1-thiol

5YK

5YK
Name:	6-(2-fluoranylpyridin-4-yl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide
Formula:	C20 H18 F N3 O2
SMILES:	COc1cccc(c1)[CH](C)NC(=O)c2ccc(nc2)c3ccnc(F)c3
InChi:	InChI=1S/C20H18FN3O2/c1-13(14-4-3-5-17(10-14)26-2)24-20(25)16-6-7-18(23-12-16)15-8-9-22-19(21)11-15/h3-13H,1-2H3,(H,24,25)/t13-/m1/s1
Definition date:	2021-07-19
Last modified:	2025-10-17
Release date:	2025-10-22
Identifier:	6-(2-fluoranylpyridin-4-yl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide

5YO

5YO
Name:	4-(3-fluoranylpyridin-4-yl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
Formula:	C19 H23 F N4 O2
SMILES:	COc1cccc(c1)[CH](C)NC(=O)N2CCN(CC2)c3ccncc3F
InChi:	InChI=1S/C19H23FN4O2/c1-14(15-4-3-5-16(12-15)26-2)22-19(25)24-10-8-23(9-11-24)18-6-7-21-13-17(18)20/h3-7,12-14H,8-11H2,1-2H3,(H,22,25)/t14-/m1/s1
Definition date:	2021-07-19
Last modified:	2025-10-17
Release date:	2025-10-22
Identifier:	4-(3-fluoranylpyridin-4-yl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide

5YV

5YV
Name:	~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-yl-cyclohexane-1-carboxamide
Formula:	C21 H26 N2 O2
SMILES:	COc1cccc(c1)[CH](C)NC(=O)[CH]2CC[CH](CC2)c3ccncc3
InChi:	InChI=1S/C21H26N2O2/c1-15(19-4-3-5-20(14-19)25-2)23-21(24)18-8-6-16(7-9-18)17-10-12-22-13-11-17/h3-5,10-16,18H,6-9H2,1-2H3,(H,23,24)/t15-,16-,18-/m1/s1
Definition date:	2021-07-19
Last modified:	2025-10-17
Release date:	2025-10-22
Identifier:	~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-yl-cyclohexane-1-carboxamide

A1B3B

A1B3B
Name:	N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(1,6-naphthyridine-8-carbonyl)piperidin-3-yl]-N~2~-(trifluoroacetyl)-D-valinamide
Formula:	C27 H26 Cl F4 N5 O3
SMILES:	O=C(c1cncc2cccnc21)N1CCC(C(NC(=O)C(NC(=O)C(F)(F)F)C(C)C)C1)c1cc(F)cc(Cl)c1
InChi:	InChI=1S/C27H26ClF4N5O3/c1-14(2)22(36-26(40)27(30,31)32)24(38)35-21-13-37(7-5-19(21)16-8-17(28)10-18(29)9-16)25(39)20-12-33-11-15-4-3-6-34-23(15)20/h3-4,6,8-12,14,19,21-22H,5,7,13H2,1-2H3,(H,35,38)(H,36,40)/t19-,21+,22+/m0/s1
Definition date:	2025-03-21
Last modified:	2025-10-17
Release date:	2025-10-22
Identifier:	N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(1,6-naphthyridine-8-carbonyl)piperidin-3-yl]-N~2~-(trifluoroacetyl)-D-valinamide

A1A8V

A1A8V
Name:	(2Z)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]butanoic acid
Formula:	C12 H17 N2 O7 P
SMILES:	Oc1c(CN=C(CC)C(=O)O)c(cnc1C)COP(=O)(O)O
InChi:	InChI=1S/C12H17N2O7P/c1-3-10(12(16)17)14-5-9-8(6-21-22(18,19)20)4-13-7(2)11(9)15/h4,15H,3,5-6H2,1-2H3,(H,16,17)(H2,18,19,20)/b14-10-
Definition date:	2024-09-21
Last modified:	2025-10-17
Release date:	2025-10-22
Identifier:	(2Z)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]butanoic acid

A1EC8

A1EC8
Name:	~{N}-[(~{E},2~{S},3~{R})-18-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1,3-bis(oxidanyl)octadec-4-en-2-yl]octadecanamide
Formula:	C42 H73 N5 O6
SMILES:	CCCCCCCCCCCCCCCCCC(=O)N[CH](CO)[CH](O)C=CCCCCCCCCCCCCCNc1ccc(c2nonc12)[N+]([O-])=O
InChi:	InChI=1S/C42H73N5O6/c1-2-3-4-5-6-7-8-9-10-13-16-19-22-25-28-31-40(50)44-37(35-48)39(49)30-27-24-21-18-15-12-11-14-17-20-23-26-29-34-43-36-32-33-38(47(51)52)42-41(36)45-53-46-42/h27,30,32-33,37,39,43,48-49H,2-26,28-29,31,34-35H2,1H3,(H,44,50)/b30-27+/t37-,39+/m0/s1
Synonyms:	1246303-04-7
Definition date:	2024-10-11
Last modified:	2025-10-17
Release date:	2025-10-22
Identifier:	~{N}-[(~{E},2~{S},3~{R})-18-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1,3-bis(oxidanyl)octadec-4-en-2-yl]octadecanamide

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