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A1AAX

A1AAX
Name:	3,3',3''-({(4R)-1-[(2R,3R,4S,5R)-5-({[(S)-{[(S)-{[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1,4-dihydropyridin-4-yl}-lambda~5~-phosphanetriyl)tripropanoic acid
Formula:	C30 H45 N7 O23 P4
SMILES:	O=C(O)CCP(CCC(=O)O)(CCC(=O)O)C1C=CN(C=C1C(N)=O)C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(OP(=O)(O)O)C2O)C(O)C1O
InChi:	InChI=1S/C30H45N7O23P4/c31-26-21-28(34-12-33-26)37(13-35-21)30-25(59-62(48,49)50)23(45)16(58-30)11-56-64(53,54)60-63(51,52)55-10-15-22(44)24(46)29(57-15)36-5-1-17(14(9-36)27(32)47)61(6-2-18(38)39,7-3-19(40)41)8-4-20(42)43/h1,5,9,12-13,15-17,22-25,29-30,44-46,61H,2-4,6-8,10-11H2,(H2,32,47)(H,38,39)(H,40,41)(H,42,43)(H,51,52)(H,53,54)(H2,31,33,34)(H2,48,49,50)/t15-,16-,17-,22-,23-,24-,25-,29-,30-/m1/s1
Definition date:	2024-01-02
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	3,3',3''-({(4R)-1-[(2R,3R,4S,5R)-5-({[(S)-{[(S)-{[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1,4-dihydropyridin-4-yl}-lambda~5~-phosphanetriyl)tripropanoic acid (non-preferred name)

A1AC8

A1AC8
Name:	(3R)-1-benzylpiperidin-3-yl methyl (2R,3R,4R,5R,6S)-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylate
Formula:	C28 H32 N3 O6
SMILES:	O=[N+](O)c1cccc(c1)C1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC1CCCN(Cc2ccccc2)C1
InChi:	InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26H,8,13-14,16-17H2,1-3H3,(H-,29,32,33,34,35)/p+1/t23-,26-/m1/s1
Definition date:	2024-01-18
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	{3-[(4R)-3-({[(3R)-1-benzylpiperidin-3-yl]oxy}carbonyl)-5-(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl}(hydroxy)oxoammonium

A1AC9

A1AC9
Name:	6,6',7,12-tetramethoxy-2,2'-dimethyl-1beta-3,4-didehydroberbaman
Formula:	C38 H40 N2 O6
SMILES:	COc1c(OC)cc2C=CN(C)C3Cc4ccc(OC)c(c4)Oc4ccc(cc4)CC4c5cc(Oc1c32)c(OC)cc5CCN4C
InChi:	InChI=1S/C38H40N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,14,16,19-22,29-30H,13,15,17-18H2,1-6H3/t29-,30?/m0/s1
Definition date:	2024-01-18
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	6,6',7,12-tetramethoxy-2,2'-dimethyl-1beta-3,4-didehydroberbaman

A1AHF

A1AHF
Name:	N-[(2S)-3-oxo-1-(beta-L-talopyranosyloxy)octadecan-2-yl]docosanamide
Formula:	C46 H89 N O8
SMILES:	CCCCCCCCCCCCCCCC(=O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC
InChi:	InChI=1S/C46H89NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h39,41,43-46,48,51-53H,3-38H2,1-2H3,(H,47,50)/t39-,41-,43+,44+,45+,46-/m0/s1
Definition date:	2024-03-07
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	N-[(2S)-3-oxo-1-(beta-L-talopyranosyloxy)octadecan-2-yl]docosanamide

A1AHJ

A1AHJ
Name:	3,5-dichloro-N-{[(1R,5S,6r)-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}benzamide
Formula:	C19 H26 Cl2 N2 O
SMILES:	Clc1cc(cc(Cl)c1)C(=O)NCC1C2CN(CCC(C)(C)C)CC21
InChi:	InChI=1S/C19H26Cl2N2O/c1-19(2,3)4-5-23-10-16-15(17(16)11-23)9-22-18(24)12-6-13(20)8-14(21)7-12/h6-8,15-17H,4-5,9-11H2,1-3H3,(H,22,24)/t15-,16-,17+
Definition date:	2024-03-08
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	3,5-dichloro-N-{[(1R,5S,6r)-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}benzamide

A1AM8

A1AM8
Name:	methyl 3-aminopyridine-4-carboxylate
Formula:	C7 H8 N2 O2
SMILES:	Nc1cnccc1C(=O)OC
InChi:	InChI=1S/C7H8N2O2/c1-11-7(10)5-2-3-9-4-6(5)8/h2-4H,8H2,1H3
Definition date:	2024-04-15
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	methyl 3-aminopyridine-4-carboxylate

A1AM9

A1AM9
Name:	(3R)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-one
Formula:	C11 H12 F N O2
SMILES:	CN1CCC(Oc2cc(F)ccc2)C1=O
InChi:	InChI=1S/C11H12FNO2/c1-13-6-5-10(11(13)14)15-9-4-2-3-8(12)7-9/h2-4,7,10H,5-6H2,1H3/t10-/m1/s1
Definition date:	2024-04-15
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	(3R)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-one

A1AMY

A1AMY
Name:	N-[(2-fluorophenyl)methyl]oxan-4-amine
Formula:	C12 H16 F N O
SMILES:	Fc1ccccc1CNC1CCOCC1
InChi:	InChI=1S/C12H16FNO/c13-12-4-2-1-3-10(12)9-14-11-5-7-15-8-6-11/h1-4,11,14H,5-9H2
Definition date:	2024-04-15
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	N-[(2-fluorophenyl)methyl]oxan-4-amine

A1AMZ

A1AMZ
Name:	(4R)-imidazo[1,2-b]pyridazine-3-sulfonamide
Formula:	C6 H6 N4 O2 S
SMILES:	NS(=O)(=O)c1cnc2cccnn12
InChi:	InChI=1S/C6H6N4O2S/c7-13(11,12)6-4-8-5-2-1-3-9-10(5)6/h1-4H,(H2,7,11,12)
Definition date:	2024-04-15
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	(4R)-imidazo[1,2-b]pyridazine-3-sulfonamide

A1ANA

A1ANA
Name:	4-amino-N-cyclobutyl-1-methyl-1H-pyrazole-3-carboxamide
Formula:	C9 H14 N4 O
SMILES:	Nc1cn(C)nc1C(=O)NC1CCC1
InChi:	InChI=1S/C9H14N4O/c1-13-5-7(10)8(12-13)9(14)11-6-3-2-4-6/h5-6H,2-4,10H2,1H3,(H,11,14)
Definition date:	2024-04-15
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	4-amino-N-cyclobutyl-1-methyl-1H-pyrazole-3-carboxamide

A1ANB

A1ANB
Name:	2-hydroxy-N-(2,4,6-trimethylphenyl)acetamide
Formula:	C11 H15 N O2
SMILES:	O=C(Nc1c(C)cc(C)cc1C)CO
InChi:	InChI=1S/C11H15NO2/c1-7-4-8(2)11(9(3)5-7)12-10(14)6-13/h4-5,13H,6H2,1-3H3,(H,12,14)
Definition date:	2024-04-15
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	2-hydroxy-N-(2,4,6-trimethylphenyl)acetamide

A1ANE

A1ANE
Name:	5-phenyl-1,3,4-oxadiazol-2-ol
Formula:	C8 H6 N2 O2
SMILES:	Oc1nnc(o1)c1ccccc1
InChi:	InChI=1S/C8H6N2O2/c11-8-10-9-7(12-8)6-4-2-1-3-5-6/h1-5H,(H,10,11)
Definition date:	2024-04-15
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	5-phenyl-1,3,4-oxadiazol-2-ol

A1ANF

A1ANF
Name:	1-(2-chlorophenyl)-2-(pyrrolidin-1-yl)ethan-1-one
Formula:	C12 H14 Cl N O
SMILES:	O=C(CN1CCCC1)c1ccccc1Cl
InChi:	InChI=1S/C12H14ClNO/c13-11-6-2-1-5-10(11)12(15)9-14-7-3-4-8-14/h1-2,5-6H,3-4,7-9H2
Definition date:	2024-04-15
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	1-(2-chlorophenyl)-2-(pyrrolidin-1-yl)ethan-1-one

A1D64

A1D64
Name:	(2~{R})-3-(4-aminophenyl)sulfanyl-2-azanyl-propanoic acid
Formula:	C9 H12 N2 O2 S
SMILES:	N[CH](CSc1ccc(N)cc1)C(O)=O
InChi:	InChI=1S/C9H12N2O2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)/t8-/m0/s1
Synonyms:	S-(4-aminophenyl)cysteine
Definition date:	2024-03-27
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	(2~{R})-3-(4-aminophenyl)sulfanyl-2-azanyl-propanoic acid

A1H2Y

A1H2Y
Name:	N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-{2-[(3,5-dimethoxyphenyl)amino]pyrimidin-4-yl}-1-methyl-1H-pyrazole-5-carboxamide
Formula:	C23 H29 N7 O3
SMILES:	COc1cc(Nc2nccc(n2)c3cc(n(C)n3)C(=O)N[CH](C)CN4CCC4)cc(OC)c1
InChi:	InChI=1S/C23H29N7O3/c1-15(14-30-8-5-9-30)25-22(31)21-13-20(28-29(21)2)19-6-7-24-23(27-19)26-16-10-17(32-3)12-18(11-16)33-4/h6-7,10-13,15H,5,8-9,14H2,1-4H3,(H,25,31)(H,24,26,27)/t15-/m0/s1
Synonyms:	~{N}-[(2~{S})-1-(azetidin-1-yl)propan-2-yl]-5-[2-[(3,5-dimethoxyphenyl)amino]pyrimidin-4-yl]-2-methyl-pyrazole-3-carboxamide
Definition date:	2024-01-24
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	~{N}-[(2~{S})-1-(azetidin-1-yl)propan-2-yl]-5-[2-[(3,5-dimethoxyphenyl)amino]pyrimidin-4-yl]-2-methyl-pyrazole-3-carboxamide

9UU

9UU
Name:	1-(4-hydroxyphenyl)pyrrole-2,5-dione
Formula:	C10 H7 N O3
SMILES:	Oc1ccc(cc1)N2C(=O)C=CC2=O
InChi:	InChI=1S/C10H7NO3/c12-8-3-1-7(2-4-8)11-9(13)5-6-10(11)14/h1-6,12H
Definition date:	2023-04-28
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	1-(4-hydroxyphenyl)pyrrole-2,5-dione

GV3

GV3
Name:	5'-S-[3-(N'-phenylcarbamimidamido)propyl]-5'-thioadenosine
Formula:	C20 H26 N8 O3 S
SMILES:	N=C(Nc1ccccc1)NCCCSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChi:	InChI=1S/C20H26N8O3S/c21-17-14-18(25-10-24-17)28(11-26-14)19-16(30)15(29)13(31-19)9-32-8-4-7-23-20(22)27-12-5-2-1-3-6-12/h1-3,5-6,10-11,13,15-16,19,29-30H,4,7-9H2,(H2,21,24,25)(H3,22,23,27)/t13-,15-,16-,19-/m1/s1
Definition date:	2023-05-01
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	5'-S-[3-(N'-phenylcarbamimidamido)propyl]-5'-thioadenosine

GWU

GWU
Name:	5'-{(3-aminopropyl)[2-(benzylcarbamamido)ethyl]amino}-5'-deoxyadenosine
Formula:	C23 H33 N9 O4
SMILES:	NCCCN(CCNC(=O)NCc1ccccc1)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChi:	InChI=1S/C23H33N9O4/c24-7-4-9-31(10-8-26-23(35)27-11-15-5-2-1-3-6-15)12-16-18(33)19(34)22(36-16)32-14-30-17-20(25)28-13-29-21(17)32/h1-3,5-6,13-14,16,18-19,22,33-34H,4,7-12,24H2,(H2,25,28,29)(H2,26,27,35)/t16-,18-,19-,22-/m1/s1
Definition date:	2023-05-01
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	5'-{(3-aminopropyl)[2-(benzylcarbamamido)ethyl]amino}-5'-deoxyadenosine

I1K

I1K
Name:	5'-{[2-(benzylcarbamamido)ethyl][3-(N'-cyclopentylcarbamimidamido)propyl]amino}-5'-deoxyadenosine
Formula:	C29 H43 N11 O4
SMILES:	N=C(NC1CCCC1)NCCCN(CCNC(=O)NCc1ccccc1)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChi:	InChI=1S/C29H43N11O4/c30-25-22-26(36-17-35-25)40(18-37-22)27-24(42)23(41)21(44-27)16-39(13-6-11-32-28(31)38-20-9-4-5-10-20)14-12-33-29(43)34-15-19-7-2-1-3-8-19/h1-3,7-8,17-18,20-21,23-24,27,41-42H,4-6,9-16H2,(H2,30,35,36)(H3,31,32,38)(H2,33,34,43)/t21-,23-,24-,27-/m1/s1
Definition date:	2023-05-01
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	5'-{[2-(benzylcarbamamido)ethyl][3-(N'-cyclopentylcarbamimidamido)propyl]amino}-5'-deoxyadenosine

I4Y

I4Y
Name:	2-methoxy-4-oxidanyl-5-(phenylcarbonyl)benzenesulfonic acid
Formula:	C14 H12 O6 S
SMILES:	COc1cc(O)c(cc1[S](O)(=O)=O)C(=O)c2ccccc2
InChi:	InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)
Definition date:	2022-06-07
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	2-methoxy-4-oxidanyl-5-(phenylcarbonyl)benzenesulfonic acid

I72

I72
Name:	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
Formula:	C29 H48 O3
SMILES:	C[CH](CCCC(C)(C)O)[CH]1CCCC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
InChi:	InChI=1S/C29H48O3/c1-20(10-8-16-28(3,4)32)25-12-6-7-13-26-22(11-9-17-29(25,26)5)14-15-23-18-24(30)19-27(31)21(23)2/h14-15,20,24-27,30-32H,2,6-13,16-19H2,1,3-5H3/b22-14+,23-15-/t20-,24-,25+,26+,27+,29-/m1/s1
Definition date:	2023-07-27
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol

IFU

IFU
Name:	(1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]cyclohexane-1,3-diol
Formula:	C28 H48 O3
SMILES:	C[CH](CCCC(C)(C)O)[CH]1CCCC[CH]2C(CCC[C]12C)=C[CH]=[C]3C[CH](O)[CH2][CH](O)C3
InChi:	InChI=1S/C28H48O3/c1-20(9-7-15-27(2,3)31)25-11-5-6-12-26-22(10-8-16-28(25,26)4)14-13-21-17-23(29)19-24(30)18-21/h13-14,20,23-26,29-31H,5-12,15-19H2,1-4H3/b22-14+/t20-,23-,24-,25+,26+,28-/m1/s1
Definition date:	2023-08-01
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	(1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]cyclohexane-1,3-diol

IG5

IG5
Name:	(1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-(3-oxidanylpropylidene)cyclohexane-1,3-diol
Formula:	C31 H52 O4
SMILES:	C[CH](CCCC(C)(C)O)[CH]1CCCC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=CCCO)[CH](O)C3
InChi:	InChI=1S/C31H52O4/c1-22(10-7-17-30(2,3)35)26-13-5-6-14-27-24(11-8-18-31(26,27)4)16-15-23-20-28(33)25(12-9-19-32)29(34)21-23/h12,15-16,22,26-29,32-35H,5-11,13-14,17-21H2,1-4H3/b23-15-,24-16+,25-12+/t22-,26+,27+,28-,29-,31-/m1/s1
Definition date:	2023-08-01
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	(1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-(3-oxidanylpropylidene)cyclohexane-1,3-diol

IQM

IQM
Name:	5-fluoro-2-{4-[(methylamino)methyl]phenyl}-1-benzofuran-7-carboxamide
Formula:	C17 H15 F N2 O2
SMILES:	NC(=O)c1cc(F)cc2cc(oc12)c1ccc(CNC)cc1
InChi:	InChI=1S/C17H15FN2O2/c1-20-9-10-2-4-11(5-3-10)15-7-12-6-13(18)8-14(17(19)21)16(12)22-15/h2-8,20H,9H2,1H3,(H2,19,21)
Definition date:	2023-08-02
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	5-fluoro-2-{4-[(methylamino)methyl]phenyl}-1-benzofuran-7-carboxamide

JMR

JMR
Name:	1-(2-bromo-4-chlorophenyl)-N-{(3S)-1-[(E)-iminomethyl]pyrrolidin-3-yl}methanesulfonamide
Formula:	C12 H15 Br Cl N3 O2 S
SMILES:	N=CN1CCC(NS(=O)(=O)Cc2ccc(Cl)cc2Br)C1
InChi:	InChI=1S/C12H15BrClN3O2S/c13-12-5-10(14)2-1-9(12)7-20(18,19)16-11-3-4-17(6-11)8-15/h1-2,5,8,11,15-16H,3-4,6-7H2/b15-8-/t11-/m0/s1
Definition date:	2023-08-08
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	1-(2-bromo-4-chlorophenyl)-N-{(3S)-1-[(Z)-iminomethyl]pyrrolidin-3-yl}methanesulfonamide

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