Datasets:
PatSnap
/
chemical-structure

Dataset card Data Studio Files
xet
 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C19H17N5O2/c1-11(25)22-13-4-2-3-12(9-13)18-20-7-6-16(24-18)17-10-14-15(23-17)5-8-21-19(14)26/h2-4,6-7,9-10,23H,5,8H2,1H3,(H,21,26)(H,22,25)
AMFAERFLCDXRKK-UHFFFAOYSA-N
CC(=O)NC1=CC=CC(=C1)C1=NC=CC(=N1)C1=CC2=C(CCNC2=O)N1
C19H17N5O2
CC(=O)NC1=CC=CC(=C1)C2=NC=CC(=N2)C3=CC4=C(N3)CCNC4=O
N-[3-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl]acetamide
N-[3-(4-{4-oxo-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-2-yl}pyrimidin-2-yl)phenyl]acetamide
null
null
null
InChI=1S/C21H21NO/c1-5-9-18-20(19-15(3)12-14(2)13-16(19)4)22-23-21(18)17-10-7-6-8-11-17/h5-8,10-13H,1,9H2,2-4H3
AMFAREXYGHSYCC-UHFFFAOYSA-N
CC1=CC(=C(C(=C1)C)C2=NOC(=C2CC=C)C3=CC=CC=C3)C
C21H21NO
CC1=CC(=C(C(=C1)C)C2=NOC(=C2CC=C)C3=CC=CC=C3)C
5-phenyl-4-prop-2-enyl-3-(2,4,6-trimethylphenyl)-1,2-oxazole
5-phenyl-4-(prop-2-en-1-yl)-3-(2,4,6-trimethylphenyl)-1,2-oxazole
{"alternativeParents":["CHEMONTID:0000081","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002279","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","substitu...
null
null
InChI=1S/C35H39N5O6/c1-44-33-27(17-38-35(40-33)45-2)25-15-29-26(16-30(25)46-19-20-8-4-3-5-9-20)31(28(18-37-29)32(36)41)39-24-13-22(21-10-6-7-11-21)12-23(14-24)34(42)43/h12-18,20-21H,3-11,19H2,1-2H3,(H2,36,41)(H,37,39)(H,42,43)
AMFBKZGLSPVKET-UHFFFAOYSA-N
COC1=NC=C(C(OC)=N1)C1=CC2=C(C=C1OCC1CCCCC1)C(NC1=CC(=CC(=C1)C(O)=O)C1CCCC1)=C(C=N2)C(N)=O
C35H39N5O6
COC1=NC=C(C(OC)=N1)C1=CC2=C(C=C1OCC1CCCCC1)C(NC1=CC(=CC(=C1)C(O)=O)C1CCCC1)=C(C=N2)C(N)=O
3-[[3-carbamoyl-6-(cyclohexylmethoxy)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-cyclopentylbenzoic acid
3-{[3-carbamoyl-6-(cyclohexylmethoxy)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino}-5-cyclopentylbenzoic acid
{"alternativeParents":["CHEMONTID:0002308","CHEMONTID:0004537","CHEMONTID:0002948","CHEMONTID:0001322","CHEMONTID:0002565","CHEMONTID:0002341","CHEMONTID:0000284","CHEMONTID:0000321","CHEMONTID:0000128","CHEMONTID:0000283","CHEMONTID:0002453","CHEMONTID:0004144","CHEMONTID:0003890","CHEMONTID:0001662","CHEMONTID:000417...
{"wo":1}
null
InChI=1S/C15H13F2N5O2/c1-9-20-8-22(21-9)13-11(23-2)4-3-5-12(13)24-15-18-6-10(7-19-15)14(16)17/h3-8,14H,1-2H3
AMFFQBCISBHSHK-UHFFFAOYSA-N
COC1=CC=CC(OC2=NC=C(C=N2)C(F)F)=C1N1C=NC(C)=N1
C15H13F2N5O2
null
null
5-(difluoromethyl)-2-[3-methoxy-2-(3-methyl-1H-1,2,4-triazol-1-yl)phenoxy]pyrimidine
null
null
null
InChI=1S/C14H10F3N5O2/c1-8-3-20-13(21-4-8)23-11-2-9(24-14(15,16)17)5-19-12(11)10-6-18-7-22-10/h2-7H,1H3,(H,18,22)
AMFJXIVUAJOBJU-UHFFFAOYSA-N
CC1=CN=C(OC2=C(N=CC(OC(F)(F)F)=C2)C2=CN=CN2)N=C1
C14H10F3N5O2
CC1=CN=C(OC2=C(N=CC(OC(F)(F)F)=C2)C2=CN=CN2)N=C1
null
2-{[2-(1H-imidazol-5-yl)-5-(trifluoromethoxy)pyridin-3-yl]oxy}-5-methylpyrimidine
null
null
null
InChI=1S/C51H40N6/c1-3-15-37(16-4-1)49-52-50(38-17-5-2-6-18-38)54-51(53-49)39-23-25-40(26-24-39)57-47-29-27-41(55-31-11-19-35-13-7-9-21-45(35)55)33-43(47)44-34-42(28-30-48(44)57)56-32-12-20-36-14-8-10-22-46(36)56/h1-10,13-18,21-30,33-34H,11-12,19-20,31-32H2
AMFKFAPWMCSBRI-UHFFFAOYSA-N
C1CN(C2=CC=C3N(C4=CC=C(C=C4C3=C2)N2CCCC3=CC=CC=C23)C2=CC=C(C=C2)C2=NC(=NC(=N2)C2=CC=CC=C2)C2=CC=CC=C2)C2=CC=CC=C2C1
C51H40N6
null
null
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(1,2,3,4-tetrahydroquinolin-1-yl)-9H-carbazole
null
null
null
InChI=1S/C23H29F3N6O9/c1-14(23(24,25)26)17(33)19(35)40-20(18(34)27-16-6-4-3-5-7-16)41-22(36)31-13-29(2)12-30(21(31)28-32(37)38)10-15-8-9-39-11-15/h3-7,14-15,17,20,33H,8-13H2,1-2H3,(H,27,34)/b28-21+
AMFPCFWEVKRVEE-SGWCAAJKSA-N
CC(C(O)C(=O)OC(OC(=O)N1CN(C)CN(CC2CCOC2)\C1=N/[N](=O)=O)C(=O)NC1=CC=CC=C1)C(F)(F)F
C23H29F3N6O9
null
null
[(2E)-5-methyl-2-(nitroimino)-3-[(oxolan-3-yl)methyl]-1,3,5-triazinane-1-carbonyloxy](phenylcarbamoyl)methyl 4,4,4-trifluoro-2-hydroxy-3-methylbutanoate
null
null
null
InChI=1S/C25H28N6O3S2/c1-6-20(17-11-9-13-22-18(17)14-23(35-5)36-22)26-27-24(33-7-2)34-15-19-16(3)10-8-12-21(19)31-25(32)30(4)28-29-31/h8-14H,6-7,15H2,1-5H3
AMFPIFMFGSZYPC-UHFFFAOYSA-N
CCOC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(CC)C1=C2C=C(SC)SC2=CC=C1
C25H28N6O3S2
null
null
1-(2-{[ethoxy(2-{1-[2-(methylsulfanyl)-1-benzothiophen-4-yl]propylidene}hydrazin-1-ylidene)methoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C51H81N13O13S3/c1-27(2)19-35(59-48(73)40-10-8-17-64(40)50(75)38(24-78)61-43(68)34(15-18-80-5)56-42(67)32(53)23-65)45(70)58-36(20-29-11-13-31(66)14-12-29)46(71)57-33(9-6-7-16-52)44(69)63-41(28(3)4)49(74)60-37(21-30-22-54-26-55-30)47(72)62-39(25-79)51(76)77/h11-14,22,26-28,32-41,65-66,78-79H,6-10,15-21,23-25,52-...
AMFQNGGCUZCHQU-CJSHHNLHSA-N
CSCC[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CS)C(O)=O
C51H81N13O13S3
CSCCC(NC(=O)C(N)CO)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC1=CN=CN1)C(=O)NC(CS)C(O)=O
null
(2R)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2R)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-4-(methylsulfanyl)butanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-(4-hydroxyphenyl)propanamido]hexanamido]-3-methylbutanamido]-3-(1H-imidazol-5-yl)propanamido]-3-sulfanyl...
null
null
null
InChI=1S/C14H15ClN4O/c15-11-5-1-9(2-6-11)8-16-14(20)17-13-7-12(18-19-13)10-3-4-10/h1-2,5-7,10H,3-4,8H2,(H3,16,17,18,19,20)
AMFRZCFUWOMRSB-UHFFFAOYSA-N
C1CC1C2=CC(=NN2)NC(=O)NCC3=CC=C(C=C3)Cl
C14H15ClN4O
C1CC1C2=CC(=NN2)NC(=O)NCC3=CC=C(C=C3)Cl
1-[(4-chlorophenyl)methyl]-3-(5-cyclopropyl-1H-pyrazol-3-yl)urea
1-[(4-chlorophenyl)methyl]-3-(5-cyclopropyl-1H-pyrazol-3-yl)urea
null
{"ca":1,"cn":1,"ep":3,"us":1,"wo":1}
null
InChI=1S/C51H53N4O8P/c1-35(2)48(56)52-46-30-32-54(49(57)53-46)47-33-43(62-64-55-31-14-21-45(55)51(63-64,37-17-10-6-11-18-37)38-19-12-7-13-20-38)44(61-47)34-60-50(36-15-8-5-9-16-36,39-22-26-41(58-3)27-23-39)40-24-28-42(59-4)29-25-40/h5-13,15-20,22-30,32,35,43-45,47H,14,21,31,33-34H2,1-4H3,(H,52,53,56,57)/t43-,44+,45-,47...
AMFWGPSSMAPCML-VYCMWHPBSA-N
[H][C@@]12CCCN1[P@@](O[C@H]1C[C@@H](O[C@@H]1COC(C1=CC=CC=C1)(C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1)N1C=CC(NC(=O)C(C)C)=NC1=O)OC2(C1=CC=CC=C1)C1=CC=CC=C1
C51H53N4O8P
null
null
N-{1-[(2R,4S,5R)-4-{[(1S,3aS)-3,3-diphenyl-hexahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy}-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}-2-methylpropanamide
null
null
null
InChI=1S/C21H21N5O4/c1-25(2)24-14-7-15(8-14)26-20(13-5-6-30-11-13)23-10-17(21(26)29)19(28)16(9-22)18(27)12-3-4-12/h5-6,10-12,15,27H,3-4,7-8H2,1-2H3
AMGAYVCLVPKGOJ-UHFFFAOYSA-N
CN(C)N=C1CC(C1)N1C(=O)C(=CN=C1C1=COC=C1)C(=O)C(C#N)=C(O)C1CC1
C21H21N5O4
null
null
3-cyclopropyl-2-{1-[3-(2,2-dimethylhydrazin-1-ylidene)cyclobutyl]-2-(furan-3-yl)-6-oxo-1,6-dihydropyrimidine-5-carbonyl}-3-hydroxyprop-2-enenitrile
null
null
null
InChI=1S/C29H40N6O2/c1-22(20-30-27(36)23-9-11-24(12-10-23)29(2,3)4)21-33-13-8-16-35(18-17-33)26-19-25(31-28(32-26)37-5)34-14-6-7-15-34/h6-7,9-12,14-15,19,22H,8,13,16-18,20-21H2,1-5H3,(H,30,36)
AMGDGSDTZSBIJY-UHFFFAOYSA-N
COC1=NC(=CC(=N1)N1CCCN(CC(C)CNC(=O)C2=CC=C(C=C2)C(C)(C)C)CC1)N1C=CC=C1
C29H40N6O2
null
null
4-tert-butyl-N-(3-{4-[2-methoxy-6-(1H-pyrrol-1-yl)pyrimidin-4-yl]-1,4-diazepan-1-yl}-2-methylpropyl)benzamide
null
null
null
InChI=1S/C12H10ClNO2S/c1-6-5-10(16)11-9(14-7(2)15)4-3-8(13)12(11)17-6/h3-5H,1-2H3,(H,14,15)
AMGDRTZRTHJWBN-UHFFFAOYSA-N
CC(=O)NC1=C2C(=O)C=C(C)SC2=C(Cl)C=C1
C12H10ClNO2S
null
null
N-(8-chloro-2-methyl-4-oxo-4H-thiochromen-5-yl)acetamide
null
null
null
InChI=1S/C20H13F4N7O5S2/c1-2-37(33,34)19-17(26-14-8-25-15(10-30(14)19)29-7-6-11(21)9-29)31-18(32)12-4-3-5-13(16(12)27-28-31)38(35,36)20(22,23)24/h3-10H,2H2,1H3
AMGFBSICSKMSOO-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=NC(=CN12)N1C=CC(F)=C1)N1N=NC2=C(C=CC=C2C1=O)[S](=O)(=O)C(F)(F)F
C20H13F4N7O5S2
null
null
3-[3-(ethanesulfonyl)-6-(3-fluoro-1H-pyrrol-1-yl)imidazo[1,2-a]pyrazin-2-yl]-8-trifluoromethanesulfonyl-3,4-dihydro-1,2,3-benzotriazin-4-one
null
null
null
InChI=1S/2C8H6O7S.8C6H5N4.4H2O.9Zn/c2*9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;8*7-5-4-2-1-3-8-6(4)10-9-5;;;;;;;;;;;;;/h2*1-3H,(H,9,10)(H,11,12)(H,13,14,15);8*1-3H,7H2;4*1H2;;;;;;;;;/q;;;;;;;;;;;;;;;;4*+1;3*+2/p-10
AMGGJHXHPPTTGX-UHFFFAOYSA-D
NC1=[N]2[Zn++][N]3=C(N)C4=C5[N-]3[Zn++]3([OH-][Zn++]6([N-]7C8=[N]3C=CC=C8C(N)=[N]7[Zn++]37[OH-][Zn++]89([O-]C(=[O]3)C3=CC(=CC(=C3)C([O-])=O)[S]([O-])(=O)=O)([O-]C(=[O][Zn++]3([OH-]8)[N-]8C%10=C(C=CC=[N]9%10)C(N)=[N]8[Zn++]89[OH-][Zn++]%10([N-]%11C%12=NC=CC=C%12C(N)=[N]%11[Zn++][N]%11=C(N)C%12=C([N-]%10%11)[N]8=CC=C%12)...
C64H50N32O18S2Zn9
null
null
null
null
null
null
InChI=1S/C51H35N/c1-51(2)44-22-9-10-24-47(44)52-46-28-27-37(31-43(46)42-21-12-23-45(51)50(42)52)49-40-19-7-5-17-38(40)48(39-18-6-8-20-41(39)49)36-16-11-15-34(30-36)35-26-25-32-13-3-4-14-33(32)29-35/h3-31H,1-2H3
AMGHEOFATIBBAT-UHFFFAOYSA-N
CC1(C)C2=C3N(C4=CC=C(C=C4C3=CC=C2)C2=C3C=CC=CC3=C(C3=CC(=CC=C3)C3=CC4=C(C=CC=C4)C=C3)C3=C2C=CC=C3)C2=CC=CC=C12
C51H35N
CC1(C2=CC=CC=C2N3C4=C(C=C(C=C4)C5=C6C=CC=CC6=C(C7=CC=CC=C75)C8=CC=CC(=C8)C9=CC2=CC=CC=C2C=C9)C2=C3C1=CC=C2)C
null
13,13-dimethyl-5-{10-[3-(naphthalen-2-yl)phenyl]anthracen-9-yl}-1-azapentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹⁴,¹⁹]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001762","CHEMONTID:0002044","CHEMONTID:0000018","CHEMONTID:0000210","CHEMONTID:0002497","CHEMONTID:0002279","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"substituents":["Arylnaphthalene lignan skeleton","Py...
{"wo":1,"ep":1}
null
InChI=1S/C23H26F6N6O2/c24-22(25,26)13-37-21-33-19(30-16-8-10-35(11-9-16)18(36)14-4-1-2-5-14)32-20(34-21)31-17-7-3-6-15(12-17)23(27,28)29/h3,6-7,12,14,16H,1-2,4-5,8-11,13H2,(H2,30,31,32,33,34)
AMGNRSIDHJNTCY-UHFFFAOYSA-N
FC(F)(F)COC1=NC(NC2CCN(CC2)C(=O)C2CCCC2)=NC(NC2=CC(=CC=C2)C(F)(F)F)=N1
C23H26F6N6O2
C1CCC(C1)C(=O)N2CCC(CC2)NC3=NC(=NC(=N3)NC4=CC=CC(=C4)C(F)(F)F)OCC(F)(F)F
cyclopentyl-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]methanone
N2-(1-cyclopentanecarbonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-N4-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000335","CHEMONTID:0004734","CHEMONTID:0004638","CHEMONTID:0000284","CHEMONTID:0002458","CHEMONTID:0000128","CHEMONTID:0003080","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0002452","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:000...
{"wo":2,"ep":1}
null
InChI=1S/C24H22ClF2N5O4S/c1-4-7-14-8-6-9-18(32-24(33)31(3)29-30-32)16(14)13-35-19-11-10-15(12-17(19)25)20-21(36-22(26)27)28-23(37-20)34-5-2/h4,6-12,22H,5,13H2,1-3H3
AMGSGTZUDUMVRG-UHFFFAOYSA-N
CCOC1=NC(OC(F)F)=C(S1)C1=CC(Cl)=C(OCC2=C(C=CC=C2C=CC)N2N=NN(C)C2=O)C=C1
C24H22ClF2N5O4S
null
null
1-[2-({2-chloro-4-[4-(difluoromethoxy)-2-ethoxy-1,3-thiazol-5-yl]phenoxy}methyl)-3-(prop-1-en-1-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H22N2O2/c22-21(25)17-13-23-12-11-16(17)20(24)19(23)18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16-19H,11-13H2,(H2,22,25)/t16-,17-,19?/m0/s1
AMGWNUORXNYWBH-DKNIGFRZSA-N
[H][C@]12CC[N@](C[C@@H]1C(N)=O)C(C(C1=CC=CC=C1)C1=CC=CC=C1)C2=O
C21H22N2O2
[H]C12CCN(CC1C(N)=O)C(C(C1=CC=CC=C1)C1=CC=CC=C1)C2=O
(3R,4S)-6-benzhydryl-5-oxo-1-azabicyclo[2.2.2]octane-3-carboxamide
(1R,3R,4S)-6-(diphenylmethyl)-5-oxo-1-azabicyclo[2.2.2]octane-3-carboxamide
null
null
null
InChI=1S/C23H18F4IN5O3/c1-4-6-13-7-5-8-17(33-22(34)32(3)30-31-33)15(13)11-35-18-9-12(2)14(10-16(18)23(25,26)27)19-20(28)29-21(24)36-19/h4-10H,11H2,1-3H3
AMHDGASYZPGIPT-UHFFFAOYSA-N
CC=CC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C2=C(I)N=C(F)O2)C(C)=C1)C(F)(F)F
C23H18F4IN5O3
CC=CC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C2=C(I)N=C(F)O2)C(C)=C1)C(F)(F)F
null
1-(2-{[4-(2-fluoro-4-iodo-1,3-oxazol-5-yl)-5-methyl-2-(trifluoromethyl)phenoxy]methyl}-3-(prop-1-en-1-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C37H67N9O10S/c1-18(2)11-24(42-30(48)16-39-29(47)15-38)34(52)45-27(14-21(7)8)35(53)44-25(12-19(3)4)33(51)41-22(9)31(49)40-23(10)32(50)43-26(13-20(5)6)36(54)46-28(17-57)37(55)56/h18-28,57H,11-17,38H2,1-10H3,(H,39,47)(H,40,49)(H,41,51)(H,42,48)(H,43,50)(H,44,53)(H,45,52)(H,46,54)(H,55,56)/t22-,23-,24-,25-,26-,27-...
AMHFSYUBXVBWFM-RMIXPHLWSA-N
CC(C)C[C@H](NC(=O)CNC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(O)=O
C37H67N9O10S
null
null
(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[2-(2-aminoacetamido)acetamido]-4-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]propanamido]propanamido]-4-methylpentanamido]-3-sulfanylpropanoic acid
null
null
null
InChI=1S/C22H29N3O4/c1-15-8-10-17(11-9-15)25-19(18(13-23-25)20(26)28-5)16-7-6-12-24(14-16)21(27)29-22(2,3)4/h8-11,13,16H,6-7,12,14H2,1-5H3/t16-/m1/s1
AMHGSVJUFKGLPS-MRXNPFEDSA-N
COC(=O)C1=C([C@@H]2CCCN(C2)C(=O)OC(C)(C)C)N(N=C1)C1=CC=C(C)C=C1
C22H29N3O4
COC(=O)C1=C(C2CCCN(C2)C(=O)OC(C)(C)C)N(N=C1)C1=CC=C(C)C=C1
null
tert-butyl (3R)-3-[4-(methoxycarbonyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate
null
null
null
InChI=1S/6C7H6O2.C4H6O4.4H2O.4Tb/c6*8-7(9)6-4-2-1-3-5-6;5-3(6)1-2-4(7)8;;;;;;;;/h6*1-5H,(H,8,9);1-2H2,(H,5,6)(H,7,8);4*1H2;;;;/q;;;;;;;;;;;4*+3/p-12
AMHGTQWRPHFYBW-UHFFFAOYSA-B
[O-]12C3=[O][Tb+3]114([O]=C([O-]1[Tb+3]21([O-]\C(C2=CC=CC=C2)=[O]/[Tb+3]2567([OH-][Tb+3]([O-]2C(=[O]5)CC3)([O-]6C(C2=CC=CC=C2)=[O]7)([OH-])[O-]C(=O)C2=CC=CC=C2)[O-]C(C2=CC=CC=C2)=[O]1)([OH-])[OH-]4)C1=CC=CC=C1)[O-]C(C1=CC=CC=C1)=O
C46H38O20Tb4
null
null
(18Z)-O5,O12-dibenzoyl-3,14,18,21-tetraphenyl-2λ³,4,6,11,13λ³,15,17λ³-heptaoxa-19λ³-oxa-20λ³-oxa-22λ³,23,24λ³,25λ³,26-pentaoxa-1,5,12,16-tetraterbadecacyclo[14.3.3.1¹,⁵.1¹,⁷.1¹⁰,¹².1¹²,¹⁶.0¹,⁴.0¹,⁶.0¹¹,¹⁶.0¹²,¹⁵]hexacosa-2,7(25),10(24),13,18,21-hexaene-1,1,1,5,5,5,12,12,12,16,16,16-dodecakis(ylium)-17,20-diide-4,6,11,1...
null
null
null
InChI=1S/C24H18ClF4N5O3S/c1-2-38(36,37)23-21(31-20-6-5-15(12-33(20)23)24(27,28)29)34-13-32(11-14-4-3-7-30-10-14)19-9-18(26)17(25)8-16(19)22(34)35/h3-10,12H,2,11,13H2,1H3
AMHISJMRMLDTTO-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=CN12)C(F)(F)F)N1CN(CC2=CN=CC=C2)C2=CC(F)=C(Cl)C=C2C1=O
C24H18ClF4N5O3S
CCS(=O)(=O)C1=C(N=C2C=CC(=CN12)C(F)(F)F)N1CN(CC2=CN=CC=C2)C2=CC(F)=C(Cl)C=C2C1=O
null
6-chloro-3-[3-(ethanesulfonyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-7-fluoro-1-[(pyridin-3-yl)methyl]-1,2,3,4-tetrahydroquinazolin-4-one
null
null
null
InChI=1S/C15H16BrNO5/c1-8(2)21-12-6-4-5-10(13(12)16)11-7-15(9(3)18,14(19)20)22-17-11/h4-6,8H,7H2,1-3H3,(H,19,20)
AMHJVINEYJAGFT-UHFFFAOYSA-N
CC(C)OC1=CC=CC(C2=NOC(C2)(C(C)=O)C(O)=O)=C1Br
C15H16BrNO5
null
null
5-acetyl-3-[2-bromo-3-(propan-2-yloxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
null
null
null
InChI=1S/C74H85N15O17/c1-37(65(96)88-63(38(2)90)73(104)87-60(74(105)106)32-44-36-80-54-19-11-7-15-49(44)54)81-67(98)55(24-26-61(76)93)82-70(101)58(30-42-34-78-52-17-9-5-13-47(42)52)86-69(100)57(28-40-20-22-45(92)23-21-40)85-68(99)56(25-27-62(94)95)83-72(103)64(39(3)91)89-71(102)59(31-43-35-79-53-18-10-6-14-48(43)53)84-...
AMHOLLBGBLCUTN-HTCXXSSASA-N
C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](N)CC1=CNC2=CC=CC=C12)[C@@H](C)O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O
C74H85N15O17
null
null
(4S)-4-[(2S,3R)-2-[(2S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanamido]-3-(1H-indol-3-yl)propanamido]-3-hydroxybutanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(1S,2R)-1-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]car...
null
null
null
InChI=1S/C12H16O4/c1-16-11-7-6-9(8-10(11)13)4-2-3-5-12(14)15/h6-8,13H,2-5H2,1H3,(H,14,15)
AMHPDFLLJHZZSL-UHFFFAOYSA-N
COC1=C(O)C=C(CCCCC(O)=O)C=C1
C12H16O4
COC1=C(C=C(C=C1)CCCCC(=O)O)O
5-(3-hydroxy-4-methoxyphenyl)pentanoic acid
5-(3-hydroxy-4-methoxyphenyl)pentanoic acid
{"alternativeparents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0003086","CHEMONTID:0000138","CHEMONTID:0000341","CHEMONTID:0000128","CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0000134","directp...
{"cn":1}
null
InChI=1S/C123H213N33O41S2/c1-20-59(12)91(151-117(190)92(60(13)21-2)149-106(179)75(35-39-89(168)169)136-102(175)73(33-37-86(129)164)137-107(180)76(43-55(4)5)143-122(195)97(65(18)161)155-118(191)93(61(14)22-3)150-112(185)81(49-90(170)171)142-114(187)83(52-198)147-100(173)69(29-23-26-40-124)133-99(172)68(127)47-67-50-131-...
AMHQTXJNOMBHRQ-USJQTPLKSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC1=CN=CN1)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N...
C123H213N33O41S2
null
null
(4S)-4-{[(1S,2S)-1-{[(1S,2S)-1-{[(1S)-5-amino-1-{[(1S,2R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S,2R)-1-{[(1S)-1-{[(1R)-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxypropyl]carbamoyl}pentyl]carbamoyl}-3-ca...
null
null
null
InChI=1S/C21H20F2N2O5S/c1-5-28-19-18(29-11(2)26)17(20(27)25(3)24-19)16-14-10-13(30-21(22)23)8-6-12(14)7-9-15(16)31-4/h6-10,21H,5H2,1-4H3
AMHUGXPVXGDUBO-UHFFFAOYSA-N
CCOC1=NN(C)C(=O)C(=C1OC(C)=O)C1=C(SC)C=CC2=C1C=C(OC(F)F)C=C2
C21H20F2N2O5S
null
null
5-[7-(difluoromethoxy)-2-(methylsulfanyl)naphthalen-1-yl]-3-ethoxy-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C41H66N10O13/c1-21(2)15-28(49-39(61)29(16-24-10-12-25(52)13-11-24)48-36(58)26(43)17-33(56)57)38(60)46-20-31(54)47-27(9-7-8-14-42)37(59)45-18-30(53)44-19-32(55)50-34(22(3)4)40(62)51-35(23(5)6)41(63)64/h10-13,21-23,26-29,34-35,52H,7-9,14-20,42-43H2,1-6H3,(H,44,53)(H,45,59)(H,46,60)(H,47,54)(H,48,58)(H,49,61)(H,5...
AMHVKSWDPVGCIB-KUUDDWBASA-N
CC(C)C[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(O)=O
C41H66N10O13
null
null
(2S)-2-[(2S)-2-(2-{2-[(2S)-6-amino-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]acetamido}hexanamido]acetamido}acetamido)-3-methylbutanamido]-3-methylbutanoic acid
null
null
null
InChI=1S/6C2H4BrO.4Br.2Ta/c6*3-1-2-4;;;;;;/h6*1-2H2;;;;;;/q10*-1;2*+5
AMHWHTRPKXZMGN-UHFFFAOYSA-N
BrCC[O-][Ta+5]1([Br-])([Br-])([O-]CCBr)[O-](CCBr)[Ta+5]([Br-])([Br-])([O-]CCBr)([O-]CCBr)[O-]1CCBr
C12H24Br10O6Ta2
null
null
null
null
null
null
InChI=1S/C14H17BrN2O/c15-13-1-2-14-12(11-13)3-4-17(14)6-5-16-7-9-18-10-8-16/h1-4,11H,5-10H2
AMIAUQGXJBZXPZ-UHFFFAOYSA-N
C1COCCN1CCN2C=CC3=C2C=CC(=C3)Br
C14H17BrN2O
C1COCCN1CCN2C=CC3=C2C=CC(=C3)Br
4-[2-(5-bromoindol-1-yl)ethyl]morpholine
null
{"alternativeParents":["CHEMONTID:0002497","CHEMONTID:0002257","CHEMONTID:0000392","CHEMONTID:0002448","CHEMONTID:0001029","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0001515","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004197","intermediateNodes":[...
{"cn":2,"jp":2,"tw":3,"us":2}
null
InChI=1S/C17H18O2S/c1-2-20-11-10-14-12-13(8-9-17(18)19)15-6-4-3-5-7-16(14)15/h3-9,12H,2,10-11H2,1H3,(H,18,19)
AMIBPLMDKXYKGH-UHFFFAOYSA-N
CCSCCC1=CC(C=CC(O)=O)=C2C=CC=CC=C12
C17H18O2S
null
null
3-{3-[2-(ethylsulfanyl)ethyl]azulen-1-yl}prop-2-enoic acid
null
null
null
InChI=1S/C21H25ClN2O5/c1-28-18-10-11-23-19(20(18)26)21(27)24-15-9-8-13(12-14(15)22)29-17-7-5-3-2-4-6-16(17)25/h8-12,16-17,25-26H,2-7H2,1H3,(H,24,27)
AMIBVTPWEUJFRH-UHFFFAOYSA-N
COC1=CC=NC(C(=O)NC2=C(Cl)C=C(OC3CCCCCCC3O)C=C2)=C1O
C21H25ClN2O5
null
null
N-{2-chloro-4-[(2-hydroxycyclooctyl)oxy]phenyl}-3-hydroxy-4-methoxypyridine-2-carboxamide
null
null
null
InChI=1S/C29H20ClF3N6O5S/c30-20-11-19(29(31,32)33)14-36-23(20)39-24(22(17-8-9-17)21(12-34)38-39)37-28(41)44-26(43-25(40)18-7-4-10-35-13-18)27(45)42-15-16-5-2-1-3-6-16/h1-7,10-11,13-14,17,26H,8-9,15H2,(H,37,41)
AMIDZSIURSTMJK-UHFFFAOYSA-N
FC(F)(F)C1=CC(Cl)=C(N=C1)N1N=C(C#N)C(C2CC2)=C1NC(=O)OC(OC(=O)C1=CN=CC=C1)C(=S)OCC1=CC=CC=C1
C29H20ClF3N6O5S
null
null
2-(benzyloxy)-1-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-cyano-4-cyclopropyl-1H-pyrazol-5-yl}carbamoyl)oxy]-2-sulfanylideneethyl pyridine-3-carboxylate
null
null
null
InChI=1S/C60H62N4O.Pt/c1-38(2)48-21-17-22-49(39(3)4)57(48)40-18-16-19-44(30-40)62-37-63(55-33-41(58(5,6)7)24-27-53(55)62)45-31-43(60(11,12)13)32-47(35-45)65-46-25-26-51-50-20-14-15-23-52(50)64(54(51)36-46)56-34-42(28-29-61-56)59(8,9)10;/h14-34,38-39H,1-13H3;/q-4;+4
AMIFCLMHRKIOCL-UHFFFAOYSA-N
CC(C)C1=CC=CC(C(C)C)=C1C1=CC=CC(=C1)N1C2=CC=C(C=C2N2C3=CC(=CC4=[C-]3[Pt+4]3([C-]5=C(O4)C=CC4=C5N(C5=CC=CC=C45)C4=CC(=CC=[N]34)C(C)(C)C)=[C--]12)C(C)(C)C)C(C)(C)C
C60H62N4OPt
null
null
3-[2',6'-bis(propan-2-yl)-[1,1'-biphenyl]-3-yl]-7,13,30-tri-tert-butyl-16-oxa-3,10,27,33λ⁵-tetraaza-1-platinadecacyclo[18.13.2.1¹,¹¹.0²,¹⁰.0⁴,⁹.0¹⁷,³⁴.0²¹,²⁶.0²⁷,³⁵.0²⁸,³³.0¹⁵,³⁶]hexatriaconta-1,4,6,8,11,13,15(36),17(34),18,20(35),21,23,25,28,30,32-hexadecaene-1,1,1,1-tetrakis(ylium)-2,2,34,36-tetrauid-33-yl
null
null
null
InChI=1S/C22H29NO4.HI/c1-23(2)11-10-16-13-21(26-4)19(24)14-17(16)18(23)8-6-15-7-9-20(25-3)22(12-15)27-5;/h7,9,12-14,18H,6,8,10-11H2,1-5H3;1H
AMIGTFSQQMEPQT-UHFFFAOYSA-N
[I-].COC1=C(OC)C=C(CCC2C3=CC(O)=C(OC)C=C3CC[N+]2(C)C)C=C1
C22H30INO4
null
null
1-[2-(3,4-dimethoxyphenyl)ethyl]-7-hydroxy-6-methoxy-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium iodide
null
null
null
InChI=1S/C18H30N4OS2/c1-4-5-6-7-8-9-10-11-12-13-25-17-19-14-15(20-17)21(2)18(24)22(3)16(14)23/h4-13H2,1-3H3,(H,19,20)
AMIHARDZZIHHLH-UHFFFAOYSA-N
CCCCCCCCCCCSC1=NC2=C(N1)C(=O)N(C(=S)N2C)C
C18H30N4OS2
CCCCCCCCCCCSC1=NC2=C(N1)C(=O)N(C(=S)N2C)C
1,3-dimethyl-2-sulfanylidene-8-undecylsulfanyl-7H-purin-6-one
1,3-dimethyl-2-sulfanylidene-8-(undecylsulfanyl)-2,3,6,7-tetrahydro-1H-purin-6-one
{"alternativeParents":["CHEMONTID:0001505","CHEMONTID:0000291","CHEMONTID:0001921","CHEMONTID:0003863","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0000078","CHEMONTID:0001209","CHEMONTID:0000160","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0003940","CHEMONTID:0000278","CHEMONTID:000032...
null
null
InChI=1S/C18H17N5O2S.ClH/c24-15-9-19-8-14-5-12(7-21-18(14)22-15)1-2-17(25)23-10-13(11-23)6-16-20-3-4-26-16;/h1-7,19H,8-11H2,(H,21,22,24);1H/b2-1+;
AMIJLZJACWMUJI-TYYBGVCCSA-N
Cl.O=C(\C=C\C1=CNC2=NC(=O)CNCC2=C1)N1CC(C1)=CC1=NC=CS1
C18H18ClN5O2S
null
null
7-[(1E)-3-oxo-3-{3-[(1,3-thiazol-2-yl)methylidene]azetidin-1-yl}prop-1-en-1-yl]-2H,3H,4H,5H,9H-pyrido[2,3-e][1,4]diazepin-2-one hydrochloride
null
null
null
InChI=1S/C33H50N8O14/c1-15(2)10-21(30(51)37-20(8-9-25(35)45)29(50)39-22(33(54)55)12-26(46)47)38-31(52)24(14-43)41-32(53)23(13-42)40-27(48)16(3)36-28(49)19(34)11-17-4-6-18(44)7-5-17/h4-7,15-16,19-24,42-44H,8-14,34H2,1-3H3,(H2,35,45)(H,36,49)(H,37,51)(H,38,52)(H,39,50)(H,40,48)(H,41,53)(H,46,47)(H,54,55)/t16-,19-,20-,21-...
AMIJTOKDFIBYCC-PDGMGFRASA-N
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O
C33H50N8O14
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-4-methylpentanamido]-4-carbamoylbutanamido]butanedioic acid
null
null
null
InChI=1S/C21H12Cl2F3N3O2/c1-11-10-27-5-4-16(11)19-28-20(31-29-19)12-2-3-18(30-21(24,25)26)17(8-12)13-6-14(22)9-15(23)7-13/h2-10H,1H3
AMIKOSYGLRVOMK-UHFFFAOYSA-N
CC1=CN=CC=C1C1=NOC(=N1)C1=CC(=C(OC(F)(F)F)C=C1)C1=CC(Cl)=CC(Cl)=C1
C21H12Cl2F3N3O2
null
null
4-{5-[3',5'-dichloro-6-(trifluoromethoxy)-[1,1'-biphenyl]-3-yl]-1,2,4-oxadiazol-3-yl}-3-methylpyridine
null
null
null
InChI=1S/C19H19NO/c1-15-7-5-6-10-18(15)17-11-12-19(21)20(14-17)13-16-8-3-2-4-9-16/h2-10,14H,11-13H2,1H3
AMJGBCNEXRLGLG-UHFFFAOYSA-N
CC1=C(C=CC=C1)C1=CN(CC2=CC=CC=C2)C(=O)CC1
C19H19NO
null
null
1-benzyl-5-(2-methylphenyl)-1,2,3,4-tetrahydropyridin-2-one
null
null
null
InChI=1S/C57H75N13O19/c1-2-3-8-37(51(82)63-26-45(75)65-36(49(61)80)9-4-6-19-58)66-46(76)27-64-52(83)41(28-71)70-53(84)38(10-5-7-20-59)68-54(85)39(17-18-48(78)79)69-55(86)40(24-44(60)74)67-47(77)25-62-50(81)29-11-14-33-32(21-29)56(87)89-57(33)34-15-12-30(72)22-42(34)88-43-23-31(73)13-16-35(43)57/h11-16,21-23,36-41,71-73...
AMJGIYDHRACXQR-SKGSPYGFSA-N
CCCC[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)C1=CC=C2C(=C1)C(=O)OC21C2=CC=C(O)C=C2OC2=CC(O)=CC=C12)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
C57H75N13O19
null
null
(4S)-4-{[(1S)-5-amino-1-{[(1S)-1-[({[(1S)-1-[({[(1S)-5-amino-1-carbamoylpentyl]carbamoyl}methyl)carbamoyl]pentyl]carbamoyl}methyl)carbamoyl]-2-hydroxyethyl]carbamoyl}pentyl]carbamoyl}-4-[(2S)-3-carbamoyl-2-[2-({3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl}formamido)acetamido]propanamido]butanoic acid
null
null
null
InChI=1S/C19H13F4N7O3S/c1-2-34(32,33)18-16(26-14-7-12(3-4-28(14)18)30-9-11(20)8-24-30)29-6-5-27-10-13(19(21,22)23)25-15(27)17(29)31/h3-10H,2H2,1H3
AMJJSNKGIFTCFN-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(C=CN12)N1C=C(F)C=N1)N1C=CN2C=C(N=C2C1=O)C(F)(F)F
C19H13F4N7O3S
null
null
7-[3-(ethanesulfonyl)-7-(4-fluoro-1H-pyrazol-1-yl)imidazo[1,2-a]pyridin-2-yl]-2-(trifluoromethyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
null
null
null
InChI=1S/C16H15ClF5N3O2/c1-23-14(26)11(8-27-2)10-6-13-9(5-12(10)17)7-24-25(13)4-3-15(18,19)16(20,21)22/h5-8H,3-4H2,1-2H3,(H,23,26)
AMJMMBKDSQGTFQ-UHFFFAOYSA-N
CNC(=O)C(=COC)C1=C(Cl)C=C2C=NN(CCC(F)(F)C(F)(F)F)C2=C1
C16H15ClF5N3O2
null
null
2-[5-chloro-1-(3,3,4,4,4-pentafluorobutyl)-1H-indazol-6-yl]-3-methoxy-N-methylprop-2-enamide
null
null
null
InChI=1S/C8H16O5S/c1-5-12-7(9)8(2,3)6-13-14(4,10)11/h5-6H2,1-4H3
AMJPLBAYNSFCDM-UHFFFAOYSA-N
CCOC(=O)C(C)(C)COS(=O)(=O)C
C8H16O5S
CCOC(=O)C(C)(C)COS(=O)(=O)C
ethyl 2,2-dimethyl-3-methylsulfonyloxypropanoate
ethyl 3-(methanesulfonyloxy)-2,2-dimethylpropanoate
null
null
null
InChI=1S/C26H27ClF2N4O4S/c1-6-35-23-18(25(28)29)13-38-24(23)16-11-19(27)22(10-15(16)4)36-12-17-20(33-26(34)32(5)30-31-33)8-7-9-21(17)37-14(2)3/h7-11,13-14,25H,6,12H2,1-5H3
AMJPZKHBHKYCAR-UHFFFAOYSA-N
CCOC1=C(SC=C1C(F)F)C1=C(C)C=C(OCC2=C(C=CC=C2OC(C)C)N2N=NN(C)C2=O)C(Cl)=C1
C26H27ClF2N4O4S
null
null
1-[2-({2-chloro-4-[4-(difluoromethyl)-3-ethoxythiophen-2-yl]-5-methylphenoxy}methyl)-3-(propan-2-yloxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/4C7H6O3.2Cu.2H2O/c4*8-6-4-2-1-3-5(6)7(9)10;;;;/h4*1-4,8H,(H,9,10);;;2*1H2/q;;;;2*+2;;/p-4
AMJQJYYXJDTSNQ-UHFFFAOYSA-J
OC1=C(C=CC=C1)C1=[O][Cu++]234([OH2])[O-]C(=[O][Cu++]2([OH2])([O-]1)([O-]C(=[O]3)C1=C(O)C=CC=C1)[O]=C([O-]4)C1=C(O)C=CC=C1)C1=C(O)C=CC=C1 |c:3,5,13,21,24,27,29,32,36,39,41,44,47,49,t:1,8,(13.21,8.67,;13.21,10.09,;11.87,10.86,;11.87,12.4,;13.21,13.17,;14.54,12.4,;14.54,10.86,;10.65,10.15,;10.65,8.56,;9.17,6.66,;12,6.46,;...
C28H24Cu2O14
OC1=C(C=CC=C1)C1=[O][Cu++]234([OH2])[O-]C(=[O][Cu++]2([OH2])([O-]1)([O-]C(=[O]3)C1=C(O)C=CC=C1)[O]=C([O-]4)C1=C(O)C=CC=C1)C1=C(O)C=CC=C1
null
1,5-dihydroxy-3,7,10,13-tetrakis(2-hydroxyphenyl)-2λ³-oxa-4λ³-oxa-6λ³-oxa-8λ³-oxa-9λ³-oxa-11λ³-oxa-12λ³-oxa-14λ³-oxa-1,5-dicupratetracyclo[3.3.3.3¹,⁵.0¹,⁵]tetradeca-3,7,10,13-tetraene-1,1,5,5-tetrakis(ylium)-2,6,9,12-tetraide
null
null
null
InChI=1S/C27H33FN4O2/c1-30-12-8-21(9-13-30)26(33)31-14-10-20(11-15-31)19-3-6-25(7-4-19)29-27(34)32-17-22-2-5-24(28)16-23(22)18-32/h2-7,16,20-21H,8-15,17-18H2,1H3,(H,29,34)
AMJUQLCPNJLRGT-UHFFFAOYSA-N
CN1CCC(CC1)C(=O)N2CCC(CC2)C3=CC=C(C=C3)NC(=O)N4CC5=C(C4)C=C(C=C5)F
C27H33FN4O2
CN1CCC(C(=O)N2CCC(c3ccc(NC(=O)N4Cc5ccc(F)cc5C4)cc3)CC2)CC1
5-fluoro-N-[4-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide
5-fluoro-N-{4-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]phenyl}-2,3-dihydro-1H-isoindole-2-carboxamide
null
null
null
InChI=1S/C15H17BrClN3O4S/c1-4-24-15(21)9(2)7-13-11(17)5-6-12(18-13)14-10(16)8-20(19-14)25(3,22)23/h5-6,8-9H,4,7H2,1-3H3
AMJURQOMEQVOJZ-UHFFFAOYSA-N
CCOC(=O)C(C)CC1=NC(=CC=C1Cl)C1=NN(C=C1Br)[S](C)(=O)=O
C15H17BrClN3O4S
null
null
ethyl 3-[6-(4-bromo-1-methanesulfonyl-1H-pyrazol-3-yl)-3-chloropyridin-2-yl]-2-methylpropanoate
null
null
null
InChI=1S/C17H13NO4.C8H19N.Na/c1-10-2-5-13(15(16(19)20)17(21)22)8-14(10)12-6-3-11(9-18)4-7-12;1-6-9(7(2)3)8(4)5;/h2-8,15H,1H3,(H,19,20)(H,21,22);7-8H,6H2,1-5H3;
AMJWQDPPHOGOJO-UHFFFAOYSA-N
[Na].CCN(C(C)C)C(C)C.CC1=CC=C(C=C1C1=CC=C(C=C1)C#N)C(C(O)=O)C(O)=O
C25H32N2NaO4
null
null
2-{4'-cyano-6-methyl-[1,1'-biphenyl]-3-yl}propanedioic acid ethylbis(propan-2-yl)amine sodium
null
null
null
InChI=1S/C22H20BrIN4O4/c1-4-13-11-20(32-21(13)30-3)14-8-9-19(16(23)10-14)31-12-15-17(24)6-5-7-18(15)28-22(29)27(2)25-26-28/h5-11H,4,12H2,1-3H3
AMJYIFRJIGGSDL-UHFFFAOYSA-N
CCC1=C(OC)OC(=C1)C1=CC(Br)=C(OCC2=C(C=CC=C2I)N2N=NN(C)C2=O)C=C1
C22H20BrIN4O4
null
null
1-(2-{[2-bromo-4-(4-ethyl-5-methoxyfuran-2-yl)phenoxy]methyl}-3-iodophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H28F5N7O5/c1-43-20-6-5-15-3-2-4-16(36-42)24(15)25(20)21-11-17(37-45-21)18-14-44-27(34-18)39-9-7-38(8-10-39)23(41)13-40-19(26(29)30)12-22(35-40)28(31,32)33/h5-6,12,14,21,26,42H,2-4,7-11,13H2,1H3
AMJZIGJZDGORRL-UHFFFAOYSA-N
COC1=CC=C2CCCC(=NO)C2=C1C1CC(=NO1)C1=COC(=N1)N1CCN(CC1)C(=O)CN1N=C(C=C1C(F)F)C(F)(F)F
C28H28F5N7O5
null
null
2-[5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-1-[4-(4-{5-[8-(hydroxyimino)-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl]-4,5-dihydro-1,2-oxazol-3-yl}-1,3-oxazol-2-yl)piperazin-1-yl]ethan-1-one
null
null
null
InChI=1S/C23H17N3O2SSe2/c1-24-21(27)15(22(28)25(2)23(24)30)13-14-11-12-20(31-14)26-16-7-3-5-9-18(16)29-19-10-6-4-8-17(19)26/h3-13H,1-2H3
AMJZQCWSTVDELP-UHFFFAOYSA-N
CN1C(=O)C(=CC2=CC=C([Se]2)N3C4=CC=CC=C4SC5=CC=CC=C53)C(=O)N(C1=[Se])C
C23H17N3O2SSe2
CN1C(=O)C(=CC2=CC=C([Se]2)N3C4=CC=CC=C4SC5=CC=CC=C53)C(=O)N(C1=[Se])C
1,3-dimethyl-5-[(5-phenothiazin-10-ylselenophen-2-yl)methylidene]-2-selanylidene-1,3-diazinane-4,6-dione
1,3-dimethyl-5-{[5-(10H-phenothiazin-10-yl)selenophen-2-yl]methylidene}-2-selanylidene-1,3-diazinane-4,6-dione
null
null
null
InChI=1S/C15H13NO3.C2H7NO/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13;3-1-2-4/h1-7,11H,8-9H2,(H,18,19);4H,1-3H2
AMKBIRJAIJWXLX-UHFFFAOYSA-N
NCCO.OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1
C17H20N2O4
NCCO.OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1
null
2-aminoethan-1-ol; 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
null
null
null
InChI=1S/C16H22F2N2O2/c1-16(2,3)22-15(21)19-9-11-12(10-20-7-4-8-20)14(18)6-5-13(11)17/h5-6H,4,7-10H2,1-3H3,(H,19,21)
AMKHSQMISHKHFN-UHFFFAOYSA-N
CC(C)(C)OC(=O)NCC1=C(C=CC(=C1CN2CCC2)F)F
C16H22F2N2O2
CC(C)(C)OC(=O)NCC1=C(C=CC(=C1CN2CCC2)F)F
tert-butyl N-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methyl]carbamate
tert-butyl N-({2-[(azetidin-1-yl)methyl]-3,6-difluorophenyl}methyl)carbamate
null
null
null
InChI=1S/C26H36N2O2S4/c1-25(2,3)33-17-23(29)27-19-11-7-9-13-21(19)31-15-16-32-22-14-10-8-12-20(22)28-24(30)18-34-26(4,5)6/h7-14H,15-18H2,1-6H3,(H,27,29)(H,28,30)
AMKJDAJDLNWNEJ-UHFFFAOYSA-N
CC(C)(C)SCC(=O)NC1=C(SCCSC2=C(NC(=O)CSC(C)(C)C)C=CC=C2)C=CC=C1
C26H36N2O2S4
CC(C)(C)SCC(=O)NC1=C(SCCSC2=C(NC(=O)CSC(C)(C)C)C=CC=C2)C=CC=C1
null
2-(tert-butylsulfanyl)-N-(2-{[2-({2-[2-(tert-butylsulfanyl)acetamido]phenyl}sulfanyl)ethyl]sulfanyl}phenyl)acetamide
null
null
null
InChI=1S/C16H18ClFN2O3S/c1-23-16-10-12(2-7-15(16)17)11-24(21,22)20-9-8-19-14-5-3-13(18)4-6-14/h2-7,10,19-20H,8-9,11H2,1H3
AMKOTMVKSPVBPC-UHFFFAOYSA-N
COC1=C(Cl)C=CC(C[S](=O)(=O)NCCNC2=CC=C(F)C=C2)=C1
C16H18ClFN2O3S
null
null
1-(4-chloro-3-methoxyphenyl)-N-{2-[(4-fluorophenyl)amino]ethyl}methanesulfonamide
null
null
null
InChI=1S/C21H28ClN7O7.ClH/c1-23-18(30)20(35-19(31)15-5-7-24-8-6-15)36-21(32)28-13-26(2)12-27(17(28)11-29(33)34)10-14-3-4-16(22)25-9-14;/h3-4,9,11,15,20,24H,5-8,10,12-13H2,1-2H3,(H,23,30);1H/b17-11+;
AMKQBAVXFQQTJS-SJDTYFKWSA-N
Cl.CNC(=O)C(OC(=O)C1CCNCC1)OC(=O)N1CN(C)CN(CC2=CN=C(Cl)C=C2)\C1=C/[N](=O)=O
C21H29Cl2N7O7
Cl.CNC(=O)C(OC(=O)C1CCNCC1)OC(=O)N1CN(C)CN(CC2=CN=C(Cl)C=C2)C1=CN(=O)=O
null
(methylcarbamoyl)(piperidine-4-carbonyloxy)methyl (2E)-3-[(6-chloropyridin-3-yl)methyl]-5-methyl-2-(nitromethylidene)-1,3,5-triazinane-1-carboxylate hydrochloride
null
null
null
InChI=1S/C22H18F6N6O4S/c1-3-36-16-6-4-5-15(34-20(35)33(2)31-32-34)13(16)9-37-19-29-14(10-39-19)12-7-17(22(26,27)28)30-18(8-12)38-11-21(23,24)25/h4-8,10H,3,9,11H2,1-2H3
AMKSCRARUQMKCE-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(=CS1)C1=CC(=NC(OCC(F)(F)F)=C1)C(F)(F)F
C22H18F6N6O4S
null
null
1-{3-ethoxy-2-[({4-[2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)pyridin-4-yl]-1,3-thiazol-2-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H21FN4O/c1-3-4-7-24-19(12-21)6-5-14-8-15(20)9-16(17(14)19)25-18-22-10-13(2)11-23-18/h8-11,24H,3-7H2,1-2H3
AMKUGTBIARIPDH-UHFFFAOYSA-N
CCCCNC1(CCC2=CC(F)=CC(OC3=NC=C(C)C=N3)=C12)C#N
C19H21FN4O
null
null
1-(butylamino)-5-fluoro-7-[(5-methylpyrimidin-2-yl)oxy]-2,3-dihydro-1H-indene-1-carbonitrile
null
null
null
InChI=1S/C23H25FN4O6S2/c1-15(2)35-23-19(24)12-17(13-26-23)36(31,32)28-8-6-27(7-9-28)16-3-4-18(22-25-5-10-33-22)20(11-16)34-14-21(29)30/h3-5,10-13,15H,6-9,14H2,1-2H3,(H,29,30)
AMKVAFIZWKAXFX-UHFFFAOYSA-N
CC(C)SC1=NC=C(C=C1F)[S](=O)(=O)N1CCN(CC1)C1=CC(OCC(O)=O)=C(C=C1)C1=NC=CO1
C23H25FN4O6S2
CC(C)SC1=NC=C(C=C1F)S(=O)(=O)N2CCN(CC2)C3=CC(=C(C=C3)C4=NC=CO4)OCC(=O)O
2-[5-[4-(5-fluoro-6-propan-2-ylsulfanylpyridin-3-yl)sulfonylpiperazin-1-yl]-2-(1,3-oxazol-2-yl)phenoxy]acetic acid
2-[5-(4-{[5-fluoro-6-(propan-2-ylsulfanyl)pyridin-3-yl]sulfonyl}piperazin-1-yl)-2-(1,3-oxazol-2-yl)phenoxy]acetic acid
{"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0004342","CHEMONTID:0000417","CHEMONTID:0001861","CHEMONTID:0004670","CHEMONTID:0004742","CHEMONTID:0000284","CHEMONTID:0003901","CHEMONTID:0000128","CHEMONTID:0003863","CHEMONTID:0001585","CHEMONTID:0001031","CHEMONTID:0001157","CHEMONTID:0004144","CHEMONTID:000417...
null
null
InChI=1S/C22H24Cl2N2O6/c1-7-31-21(28)32-17-16(20(27)26(4)25-19(17)30-6)15-12-8-11(23)9-14(24)13(12)10-22(2,3)18(15)29-5/h8-9H,7,10H2,1-6H3
AMKVYNNRXQNPPN-UHFFFAOYSA-N
CCOC(=O)OC1=C(C(=O)N(C)N=C1OC)C1=C(OC)C(C)(C)CC2=C(Cl)C=C(Cl)C=C12
C22H24Cl2N2O6
null
null
5-(5,7-dichloro-2-methoxy-3,3-dimethyl-3,4-dihydronaphthalen-1-yl)-3-methoxy-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl ethyl carbonate
null
null
null
InChI=1S/C21H21BrClIN2O3/c1-5-14(27)29-17-16(20(28)26(6-2)25-19(17)24)15-13-8-7-12(23)9-11(13)10-21(3,4)18(15)22/h7-9H,5-6,10H2,1-4H3
AMKWZBWPSATLPT-UHFFFAOYSA-N
CCN1N=C(I)C(OC(=O)CC)=C(C1=O)C1=C(Br)C(C)(C)CC2=CC(Cl)=CC=C12
C21H21BrClIN2O3
null
null
5-(2-bromo-6-chloro-3,3-dimethyl-3,4-dihydronaphthalen-1-yl)-1-ethyl-3-iodo-6-oxo-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C31H38F3N5O3S/c1-5-20-17-35-31(36-18-20)39(24(6-2)7-3)15-14-38-19-25(22-10-13-26(33)27(34)16-22)28(30(40)37-43(4,41)42)29(38)21-8-11-23(32)12-9-21/h8-13,16-18,24-25,28-29H,5-7,14-15,19H2,1-4H3,(H,37,40)/t25-,28-,29+/m1/s1
AMLBWRIXHBJGMS-ZJGIAAPESA-N
CCC(CC)N(CCN1C[C@@H]([C@H]([C@@H]1C1=CC=C(F)C=C1)C(=O)N[S](C)(=O)=O)C1=CC(F)=C(F)C=C1)C1=NC=C(CC)C=N1
C31H38F3N5O3S
null
null
(2R,3R,4S)-4-(3,4-difluorophenyl)-1-{2-[(5-ethylpyrimidin-2-yl)(pentan-3-yl)amino]ethyl}-2-(4-fluorophenyl)-N-methanesulfonylpyrrolidine-3-carboxamide
null
null
null
InChI=1S/C12H17N2S.HI/c1-10-9-13(2)12(15-10)14(3)11-7-5-4-6-8-11;/h4-8,10H,9H2,1-3H3;1H/q+1;/p-1/i3D3;
AMLDHRYZNZXERB-FJCVKDQNSA-M
[I-].[2H]C([2H])([2H])N(C1=[N+](C)CC(C)S1)C1=CC=CC=C1
C12H17IN2S
null
null
3,5-dimethyl-2-[(²H₃)methyl(phenyl)amino]-4,5-dihydro-1,3-thiazol-3-ium iodide
null
null
null
InChI=1S/C17H20BrNO2/c1-16(2,3)19-15-17(9-10-21-15)8-7-11-12(14(17)20)5-4-6-13(11)18/h4-6H,7-10H2,1-3H3
AMLFCTPWIUMGNN-UHFFFAOYSA-N
CC(C)(C)N=C1OCCC11CCC2=C(Br)C=CC=C2C1=O
C17H20BrNO2
null
null
5-bromo-2'-(tert-butylimino)-3,4-dihydro-1H-spiro[naphthalene-2,3'-oxolan]-1-one
null
null
null
InChI=1S/C28H39N3O4/c32-26(29-23-3-4-23)20-1-5-24(6-2-20)35-12-9-18-7-10-31(11-8-18)27(33)30-25-21-13-19-14-22(25)17-28(34,15-19)16-21/h1-2,5-6,18-19,21-23,25,34H,3-4,7-17H2,(H,29,32)(H,30,33)/t19?,21-,22+,25-,28?
AMLHZGGZHCWKLM-HRELDGJSSA-N
[H][C@]12CC3C[C@]([H])(CC(O)(C3)C1)[C@H]2NC(=O)N1CCC(CCOC2=CC=C(C=C2)C(=O)NC2CC2)CC1
C28H39N3O4
[H]C12CC3CC([H])(CC(O)(C3)C1)C2NC(=O)N1CCC(CCOC2=CC=C(C=C2)C(=O)NC2CC2)CC1
null
4-{2-[4-(cyclopropylcarbamoyl)phenoxy]ethyl}-N-[(1R,2s,3S)-5-hydroxyadamantan-2-yl]piperidine-1-carboxamide
null
null
null
InChI=1S/C22H24N2O5S/c1-13-7-4-5-8-16(13)9-6-11-28-22-17(21(26)29-15(3)19(23)25)14(2)18(30-22)20-24-10-12-27-20/h4-5,7-8,10,12,15H,6,9,11H2,1-3H3,(H2,23,25)
AMLMWTKJSVARTN-UHFFFAOYSA-N
CC(OC(=O)C1=C(OCCCC2=C(C)C=CC=C2)SC(=C1C)C1=NC=CO1)C(N)=O
C22H24N2O5S
null
null
1-carbamoylethyl 4-methyl-2-[3-(2-methylphenyl)propoxy]-5-(1,3-oxazol-2-yl)thiophene-3-carboxylate
null
null
null
InChI=1S/C45H27N3O3/c46-28-4-10-34-31-7-1-22(16-37(31)43(49)40(34)19-28)25-13-26(23-2-8-32-35-11-5-29(47)20-41(35)44(50)38(32)17-23)15-27(14-25)24-3-9-33-36-12-6-30(48)21-42(36)45(51)39(33)18-24/h1-21H,46-48H2
AMLNGPMNUZCOAI-UHFFFAOYSA-N
C1=CC2=C(C=C1C3=CC(=CC(=C3)C4=CC5=C(C=C4)C6=C(C5=O)C=C(C=C6)N)C7=CC8=C(C=C7)C9=C(C8=O)C=C(C=C9)N)C(=O)C1=C2C=CC(=C1)N
C45H27N3O3
C1=CC2=C(C=C1C3=CC(=CC(=C3)C4=CC5=C(C=C4)C6=C(C5=O)C=C(C=C6)N)C7=CC8=C(C=C7)C9=C(C8=O)C=C(C=C9)N)C(=O)C1=C2C=CC(=C1)N
2-amino-7-[3,5-bis(7-amino-9-oxofluoren-2-yl)phenyl]fluoren-9-one
2-amino-7-[3,5-bis(7-amino-9-oxo-9H-fluoren-2-yl)phenyl]-9H-fluoren-9-one
null
null
null
InChI=1S/C16H16O2/c1-3-5-13-6-4-7-15(16(13)17)12-8-10-14(18-2)11-9-12/h3-4,6-11,17H,1,5H2,2H3
AMLOXNGMQYNROZ-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=C(O)C(CC=C)=CC=C1
C16H16O2
null
null
4'-methoxy-3-(prop-2-en-1-yl)-[1,1'-biphenyl]-2-ol
null
null
null
InChI=1S/C29H30N2O6S/c1-4-36-29(32)23-11-15-26(16-12-23)38(33,34)31(20-22-9-13-25(14-10-22)37-18-17-35-3)28-21(2)27-8-6-5-7-24(27)19-30-28/h5-16,19H,4,17-18,20H2,1-3H3
AMLQBLUGVFULJX-UHFFFAOYSA-N
CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N(CC2=CC=C(C=C2)OCCOC)C3=C(C4=CC=CC=C4C=N3)C
C29H30N2O6S
CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N(CC2=CC=C(C=C2)OCCOC)C3=C(C4=CC=CC=C4C=N3)C
ethyl 4-[[4-(2-methoxyethoxy)phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
ethyl 4-({[4-(2-methoxyethoxy)phenyl]methyl}(4-methylisoquinolin-3-yl)sulfamoyl)benzoate
null
{"wo":1,"ep":1,"us":2}
null
InChI=1S/C19H30N4O3/c1-12(2)10-17(24)26-16-11-15-8-6-7-9-22(15)19(25)23(16)18-13(3)14(4)21(5)20-18/h12,15-16H,6-11H2,1-5H3
AMLZLNINCMVQIR-UHFFFAOYSA-N
CC(C)CC(=O)OC1CC2CCCCN2C(=O)N1C1=NN(C)C(C)=C1C
C19H30N4O3
null
null
1-oxo-2-(1,4,5-trimethyl-1H-pyrazol-3-yl)-octahydro-1H-pyrido[1,2-c]pyrimidin-3-yl 3-methylbutanoate
null
null
null
InChI=1S/C16H13F/c17-12-15-11-16(15,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,12H,11H2/b15-12-
AMMAUMZCVNYYNT-QINSGFPZSA-N
F\C=C1\CC1(C1=CC=CC=C1)C1=CC=CC=C1
C16H13F
FC=C1CC1(C1=CC=CC=C1)C1=CC=CC=C1
null
[(2Z)-2-(fluoromethylidene)-1-phenylcyclopropyl]benzene
null
null
null
InChI=1S/C23H18F2N4O4/c1-28-22(31)17(11-27-28)20(30)16-10-26-21(15-7-4-8-18(24)19(15)25)29(23(16)32)12-13-5-3-6-14(9-13)33-2/h3-11,31H,12H2,1-2H3
AMMDANJCFIAYAS-UHFFFAOYSA-N
COC1=CC=CC(CN2C(=O)C(=CN=C2C2=C(F)C(F)=CC=C2)C(=O)C2=C(O)N(C)N=C2)=C1
C23H18F2N4O4
null
null
2-(2,3-difluorophenyl)-5-(5-hydroxy-1-methyl-1H-pyrazole-4-carbonyl)-3-[(3-methoxyphenyl)methyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C35H39N7O4S/c1-41-22-16-32(40-41)26-47(45,46)33-14-13-31(39-35(44)38-18-15-28-6-5-17-36-25-28)24-30(33)12-9-27-7-10-29(11-8-27)34(43)37-19-23-42-20-3-2-4-21-42/h5-8,10-11,13-14,16-17,22,24-25H,2-4,15,18-21,23,26H2,1H3,(H,37,43)(H2,38,39,44)
AMMHSSKVGQPVCL-UHFFFAOYSA-N
CN1C=CC(=N1)CS(=O)(=O)C2=C(C=C(C=C2)NC(=O)NCCC3=CN=CC=C3)C#CC4=CC=C(C=C4)C(=O)NCCN5CCCCC5
C35H39N7O4S
CN1C=CC(=N1)CS(=O)(=O)C2=C(C=C(C=C2)NC(=O)NCCC3=CN=CC=C3)C#CC4=CC=C(C=C4)C(=O)NCCN5CCCCC5
4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-(2-pyridin-3-ylethylcarbamoylamino)phenyl]ethynyl]-N-(2-piperidin-1-ylethyl)benzamide
4-(2-{2-[(1-methyl-1H-pyrazol-3-yl)methanesulfonyl]-5-({[2-(pyridin-3-yl)ethyl]carbamoyl}amino)phenyl}ethynyl)-N-[2-(piperidin-1-yl)ethyl]benzamide
null
null
null
InChI=1S/C10H16O2/c1-5-11-9-6-8(7-12-9)10(2,3)4/h6-7H,5H2,1-4H3
AMMJFTOGHAJYMI-UHFFFAOYSA-N
CCOC1=CC(=CO1)C(C)(C)C
C10H16O2
CCOC1=CC(=CO1)C(C)(C)C
null
4-tert-butyl-2-ethoxyfuran
null
null
null
InChI=1S/C18H13BrN8/c19-12-9-21-18(22-10-4-5-15-16(8-10)26-27-25-15)24-17(12)23-14-3-1-2-13-11(14)6-7-20-13/h1-9,20H,(H,25,26,27)(H2,21,22,23,24)
AMMMPZZELWYSNB-UHFFFAOYSA-N
C1=CC2=C(C=CN2)C(=C1)NC3=NC(=NC=C3Br)NC4=CC5=NNN=C5C=C4
C18H13BrN8
C1=CC2=C(C=CN2)C(=C1)NC3=NC(=NC=C3Br)NC4=CC5=NNN=C5C=C4
2-N-(2H-benzotriazol-5-yl)-5-bromo-4-N-(1H-indol-4-yl)pyrimidine-2,4-diamine
N2-(1H-1,2,3-benzotriazol-6-yl)-5-bromo-N4-(1H-indol-4-yl)pyrimidine-2,4-diamine
null
null
null
InChI=1S/C25H22F2N4O3S/c1-13-8-9-29-24(31-20(25(34)30(29)11-13)21(32)22(33)23(27)28-31)19-16-7-6-15(26)10-14(16)12-35-18-5-3-2-4-17(18)19/h2-7,10,13,19,24,32H,8-9,11-12H2,1H3/t13-,19?,24+/m1/s1
AMMMTRRWNLLRIS-YVQIEGQXSA-N
[H]C1([C@H]2N3CC[C@@H](C)CN3C(=O)C3=C(O)C(=O)C(F)=NN23)C2=CC=C(F)C=C2CSC2=CC=CC=C12
C25H22F2N4O3S
null
null
(2S,12R)-5-fluoro-2-{13-fluoro-9-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}-7-hydroxy-12-methyl-1,3,4,10-tetraazatricyclo[8.4.0.0³,⁸]tetradeca-4,7-diene-6,9-dione
null
null
null
InChI=1S/C21H21ClO3/c1-13-9-16(25-15-6-4-5-14(22)10-15)7-8-17(13)20-18(23)11-21(2,3)12-19(20)24/h4-10,23H,11-12H2,1-3H3
AMMNIEOHJOKHFR-UHFFFAOYSA-N
CC1=C(C=CC(OC2=CC(Cl)=CC=C2)=C1)C1=C(O)CC(C)(C)CC1=O
C21H21ClO3
null
null
2-[4-(3-chlorophenoxy)-2-methylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
null
null
null
InChI=1S/C47H29N3/c1-3-12-31(13-4-1)45-48-46(32-14-5-2-6-15-32)50-47(49-45)35-25-26-37-33(28-35)16-11-21-36(37)34-23-22-30-24-27-42-40-19-8-7-17-38(40)39-18-9-10-20-41(39)44(42)43(30)29-34/h1-29H
AMMOGQLYYCBMQL-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC2=C(C=C1)C(=CC=C2)C1=CC=C2C=CC3=C(C2=C1)C1=CC=CC=C1C1=CC=CC=C31
C47H29N3
C1=CC=C(C=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC2=C(C=C1)C(=CC=C2)C1=CC=C2C=CC3=C(C2=C1)C1=CC=CC=C1C1=CC=CC=C31
null
2-(5-{benzo[g]chrysen-13-yl}naphthalen-2-yl)-4,6-diphenyl-1,3,5-triazine
null
null
null
InChI=1S/C22H13Cl2F3N4OS/c23-12-5-13(24)7-17(6-12)28-22(33)30-29-20-18-9-14(25)1-2-19(18)31(21(20)32)10-11-3-15(26)8-16(27)4-11/h1-9H,10H2,(H2,28,30,33)
AMMPVBQBWVMNQK-UHFFFAOYSA-N
FC1=CC=C2N(CC3=CC(F)=CC(F)=C3)C(=O)C(=NNC(=S)NC3=CC(Cl)=CC(Cl)=C3)C2=C1
C22H13Cl2F3N4OS
FC1=CC=C2N(CC3=CC(F)=CC(F)=C3)C(=O)C(=NNC(=S)NC3=CC(Cl)=CC(Cl)=C3)C2=C1
null
1-(3,5-dichlorophenyl)-3-({1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene}amino)thiourea
null
null
null
InChI=1S/C2H7N.3C2H6OS.3Cl.Ru/c1-3-2;3*1-4(2)3;;;;/h3H,1-2H3;3*1-2H3;;;;/q;;;;3*-1;+2/p+1
AMMWGQYKQLXFNE-UHFFFAOYSA-O
[H+].CNC.C[S](C)(=O)[Ru++]([Cl-])([Cl-])([Cl-])([S](C)(C)=O)[S](C)(C)=O
C8H26Cl3NO3RuS3
null
null
null
null
null
null
InChI=1S/C26H21N3O3S/c1-2-31-27-25(26-28-32-14-13-30-26)29-22-9-5-3-7-18(22)19-12-11-17(15-23(19)29)21-16-33-24-10-6-4-8-20(21)24/h3-12,15-16H,2,13-14H2,1H3/b27-25-
AMMZXHUEFFRLCT-RFBIWTDZSA-N
CCO\N=C(/N1C2=CC=CC=C2C2=CC=C(C=C12)C1=CSC2=CC=CC=C12)C1=NOCCO1
C26H21N3O3S
null
null
(Z)-{[2-(1-benzothiophen-3-yl)-9H-carbazol-9-yl](5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene}(ethoxy)amine
null
null
null
InChI=1S/C20H25BrN2O2/c1-12(21)17-11-23-8-6-13(17)9-19(23)20(24)15-5-7-22-18-4-3-14(25-2)10-16(15)18/h3-5,7,10,12-13,17,19-20,24H,6,8-9,11H2,1-2H3/t12?,13-,17+,19+,20-/m0/s1
AMNCJJOQDFYMLB-WGTMBPBOSA-N
[H][C@@]12CC[N@@](C[C@@H]1C(C)Br)[C@]([H])(C2)[C@@H](O)C1=CC=NC2=C1C=C(OC)C=C2
C20H25BrN2O2
[H]C12CCN(CC1C(C)Br)C([H])(C2)C(O)C1=CC=NC2=C1C=C(OC)C=C2
(S)-[(2R,4S,5R)-5-(1-bromoethyl)-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
(S)-[(1S,2R,4S,5R)-5-(1-bromoethyl)-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol
{"alternativeParents":["CHEMONTID:0004538","CHEMONTID:0000252","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0003899","CHEMONTID:0000089","CHEMONTID:0000195","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001897","CHEMONTID:0001661","CHEMONTID:0004139","CHEMONTID:0003073","CHEMONTID:0001025","CHEMONTID:000415...
null
null
InChI=1S/C22H20F4N4O4/c1-13(2)21-10-14-9-15(23)3-8-18(14)19(21)28-29(12-33-21)20(32)30(27-11-31)16-4-6-17(7-5-16)34-22(24,25)26/h3-9,11,13H,10,12H2,1-2H3,(H,27,31)
AMNRXBVHKTYPHB-UHFFFAOYSA-N
CC(C)C12CC3=CC(F)=CC=C3C1=NN(CO2)C(=O)N(NC=O)C1=CC=C(OC(F)(F)F)C=C1
C22H20F4N4O4
null
null
7-fluoro-N'-formyl-4a-(propan-2-yl)-N-[4-(trifluoromethoxy)phenyl]-2H,3H,4aH,5H-indeno[1,2-e][1,3,4]oxadiazine-2-carbohydrazide
null
null
null
InChI=1S/C6H13NO/c1-5(4-8)3-6(2)7/h3,6,8H,4,7H2,1-2H3/b5-3+/t6-/m1/s1
AMNVXTVTWQPHGF-MXTDHUQFSA-N
C[C@@H](N)\C=C(/C)CO
C6H13NO
CC(N)C=C(C)CO
(E,4R)-4-amino-2-methylpent-2-en-1-ol
(2E,4R)-4-amino-2-methylpent-2-en-1-ol
{"alternativeParents":["CHEMONTID:0000469","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000286","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0000129","substituents":["Organic nitrogen compound","Hydrocarbon derivative","Primary amine","...
null
null
InChI=1S/C19H16ClN3O2/c20-16-7-6-13(11-22-16)14-8-10-25-18(14)19(24)23-15-5-1-3-12-4-2-9-21-17(12)15/h1-7,9,11,14,18H,8,10H2,(H,23,24)/t14-,18-/m0/s1
AMNWAGQDBHCBJK-KSSFIOAISA-N
ClC1=NC=C(C=C1)[C@@H]1CCO[C@@H]1C(=O)NC1=CC=CC2=C1N=CC=C2
C19H16ClN3O2
null
null
(2S,3S)-3-(6-chloropyridin-3-yl)-N-(quinolin-8-yl)oxolane-2-carboxamide
null
null
null
InChI=1S/C16H14F3N5O5S/c1-9-6-20-15(21-7-9)29-10-4-5-11(27-2)14(28-3)13(10)24-8-12(22-23-24)30(25,26)16(17,18)19/h4-8H,1-3H3
AMNWJZUFMVQPMO-UHFFFAOYSA-N
COC1=C(OC)C(N2C=C(N=N2)[S](=O)(=O)C(F)(F)F)=C(OC2=NC=C(C)C=N2)C=C1
C16H14F3N5O5S
null
null
2-[3,4-dimethoxy-2-(4-trifluoromethanesulfonyl-1H-1,2,3-triazol-1-yl)phenoxy]-5-methylpyrimidine
null
null
null
InChI=1S/C17H26Cl2N2OSSi/c1-6-8-21(2)17(23)20-15-11-14(19)16(12-13(15)18)22-9-7-10-24(3,4)5/h6,11-12H,1,7-10H2,2-5H3,(H,20,23)
AMNWLJNHSWDXGX-UHFFFAOYSA-N
CN(CC=C)C(=S)NC1=C(Cl)C=C(OCCC[Si](C)(C)C)C(Cl)=C1
C17H26Cl2N2OSSi
null
null
1-{2,5-dichloro-4-[3-(trimethylsilyl)propoxy]phenyl}-3-methyl-3-(prop-2-en-1-yl)thiourea
null
null
null
InChI=1S/C20H14N4O3/c25-18-6-8-23(22-12-18)13-14-9-16-4-2-7-21-20(16)19(10-14)15-3-1-5-17(11-15)24(26)27/h1-12H,13H2
AMNXVRJLLCRVAJ-UHFFFAOYSA-N
C1=CC(=CC(=C1)[N+](=O)[O-])C2=C3C(=CC(=C2)CN4C=CC(=O)C=N4)C=CC=N3
C20H14N4O3
C1=CC(=CC(=C1)[N+](=O)[O-])C2=C3C(=CC(=C2)CN4C=CC(=O)C=N4)C=CC=N3
1-[[8-(3-nitrophenyl)quinolin-6-yl]methyl]pyridazin-4-one
1-{[8-(3-nitrophenyl)quinolin-6-yl]methyl}-1,4-dihydropyridazin-4-one
null
{"ca":1,"ep":1,"fi":2,"no":1,"wo":1}
null
InChI=1S/C24H26ClN5O2S2/c1-13(2)16-8-7-9-20(30-24(31)29(5)27-28-30)18(16)12-32-21-11-19(25)17(10-14(21)3)22-15(4)34-23(26-22)33-6/h7-11,13H,12H2,1-6H3
AMNZQIAVQDSBJI-UHFFFAOYSA-N
CSC1=NC(=C(C)S1)C1=CC(C)=C(OCC2=C(C=CC=C2C(C)C)N2N=NN(C)C2=O)C=C1Cl
C24H26ClN5O2S2
null
null
1-[2-({5-chloro-2-methyl-4-[5-methyl-2-(methylsulfanyl)-1,3-thiazol-4-yl]phenoxy}methyl)-3-(propan-2-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H19N5O3/c1-11(15(24)12-5-3-2-4-6-12)21-13(23)7-8-22-10-20-14-16(22)18-9-19-17(14)25/h2-6,9-11,15,24H,7-8H2,1H3,(H,21,23)(H,18,19,25)
AMOCTHHLSKHPIS-UHFFFAOYSA-N
CC(C(C1=CC=CC=C1)O)NC(=O)CCN2C=NC3=C2N=CNC3=O
C17H19N5O3
CC(C(C1=CC=CC=C1)O)NC(=O)CCN2C=NC3=C2N=CNC3=O
N-(1-hydroxy-1-phenylpropan-2-yl)-3-(6-oxo-1H-purin-9-yl)propanamide
N-(1-hydroxy-1-phenylpropan-2-yl)-3-(6-oxo-6,9-dihydro-3H-purin-9-yl)propanamide
{"intermediateNodes":["CHEMONTID:0000597"],"alternativeParents":["CHEMONTID:0001505","CHEMONTID:0002811","CHEMONTID:0000291","CHEMONTID:0002311","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0001661","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001...
{"wo":1,"ep":3,"us":1}
null
InChI=1S/C27H22Cl2F6N2O6S/c1-12-8-18(44-20(12)22(39)37(21(38)13-4-5-13)24(6-3-7-24)23(40)41-2)17-11-25(43-36-17,26(30,31)32)14-9-15(28)19(16(29)10-14)42-27(33,34)35/h8-10,13H,3-7,11H2,1-2H3
AMODATUAVGAYCP-UHFFFAOYSA-N
COC(=O)C1(CCC1)N(C(=O)C1CC1)C(=O)C1=C(C)C=C(S1)C1=NOC(C1)(C1=CC(Cl)=C(OC(F)(F)F)C(Cl)=C1)C(F)(F)F
C27H22Cl2F6N2O6S
COC(=O)C1(CCC1)N(C(=O)C1CC1)C(=O)C1=C(C)C=C(S1)C1=NOC(C1)(C1=CC(Cl)=C(OC(F)(F)F)C(Cl)=C1)C(F)(F)F
null
methyl 1-(N-cyclopropanecarbonyl5-{5-[3,5-dichloro-4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl}-3-methylthiophene-2-amido)cyclobutane-1-carboxylate
null
null
null
InChI=1S/C18H19N3OS/c1-2-13(7-16-12(1)3-4-23-16)17-19-18(22-20-17)14-5-11-6-15(18)10-21(8-11)9-14/h1-4,7,11,14-15H,5-6,8-10H2,(H,19,20)/t11?,14-,15+,18-
AMOIOHVMQSXPFX-NKILVPJRSA-N
[H][C@]12CC3CN(C1)C[C@@]([H])(C3)[C@]21NC(=NO1)C1=CC=C2C=CSC2=C1
C18H19N3OS
null
null
(1'S,2s,3'R)-4-(1-benzothiophen-6-yl)-3H-5'-azaspiro[1,3,5-oxadiazole-2,2'-tricyclo[3.3.1.1³,⁷]decane]
null
null
null
InChI=1S/C22H25ClN4O7/c1-12-4-5-13(23)9-15(12)20(32)25-16-6-7-18(29)26-8-2-3-17(27(26)22(16)34)21(33)24-14(11-28)10-19(30)31/h4-5,9,11,14,16-17H,2-3,6-8,10H2,1H3,(H,24,33)(H,25,32)(H,30,31)/t14-,16-,17-/m0/s1
AMOKHPKFAGVQHM-XIRDDKMYSA-N
CC1=C(C=C(C=C1)Cl)C(=O)N[C@H]2CCC(=O)N3CCC[C@H](N3C2=O)C(=O)N[C@@H](CC(=O)O)C=O
C22H25ClN4O7
CC1=C(C=C(C=C1)Cl)C(=O)NC2CCC(=O)N3CCCC(N3C2=O)C(=O)NC(CC(=O)O)C=O
(3S)-3-[[(4S,7S)-7-[(5-chloro-2-methylbenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
(3S)-3-{[(1S,9S)-9-(5-chloro-2-methylbenzamido)-6,10-dioxo-octahydro-1H-pyridazino[1,2-a][1,2]diazepin-1-yl]formamido}-4-oxobutanoic acid
null
{"us":5}
null
InChI=1S/C63H40O2/c1-63(2)54-21-11-9-15-44(54)52-35-39(27-32-55(52)63)37-23-25-38(26-24-37)59-46-17-5-7-19-48(46)60(49-20-8-6-18-47(49)59)50-30-29-41(42-13-3-4-14-43(42)50)40-28-33-57-53(36-40)61-58(64-57)34-31-51-45-16-10-12-22-56(45)65-62(51)61/h3-36H,1-2H3
AMOLZMVPDSKRNA-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=CC(=CC=C12)C1=CC=C(C=C1)C1=C2C=CC=CC2=C(C2=CC=C(C3=CC=C4OC5=C(C6=C(C=C5)C5=CC=CC=C5O6)C4=C3)C3=C2C=CC=C3)C2=C1C=CC=C2
C63H40O2
null
null
5-(4-{10-[4-(9,9-dimethyl-9H-fluoren-3-yl)phenyl]anthracen-9-yl}naphthalen-1-yl)-9,20-dioxapentacyclo[11.7.0.0²,¹⁰.0³,⁸.0¹⁴,¹⁹]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
null
null
null
InChI=1S/C18H22N4O3S2/c1-10-7-8-26-12(10)13-19-16(27-20-13)22-15(25-14(23)11-5-6-11)18(2,3)9-21(4)17(22)24/h7-8,11,15H,5-6,9H2,1-4H3
AMOMAFMCFQZGKK-UHFFFAOYSA-N
CN1CC(C)(C)C(OC(=O)C2CC2)N(C2=NC(=NS2)C2=C(C)C=CS2)C1=O
C18H22N4O3S2
null
null
1,5,5-trimethyl-3-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-2-oxo-1,3-diazinan-4-yl cyclopropanecarboxylate
null
null
null
InChI=1S/C42H48N8O11S/c1-48(23-26-12-15-30(55-4)34(20-26)56-5)40(51)59-32-16-13-27(21-35(32)57-6)24-49(2)41(52)60-33-17-14-28(22-36(33)58-7)25-50(18-19-62-39-46-37(43)45-38(44)47-39)42(53)61-31-11-9-8-10-29(31)54-3/h8-17,20-22H,18-19,23-25H2,1-7H3,(H4,43,44,45,46,47)
AMOMFUJLARZHEV-UHFFFAOYSA-N
COC1=C(OC(=O)N(CCSC2=NC(N)=NC(N)=N2)CC2=CC(OC)=C(OC(=O)N(C)CC3=CC(OC)=C(OC(=O)N(C)CC4=CC(OC)=C(OC)C=C4)C=C3)C=C2)C=CC=C1
C42H48N8O11S
COC1=C(OC(=O)N(CCSC2=NC(N)=NC(N)=N2)CC2=CC(OC)=C(OC(=O)N(C)CC3=CC(OC)=C(OC(=O)N(C)CC4=CC(OC)=C(OC)C=C4)C=C3)C=C2)C=CC=C1
null
2-methoxyphenyl N-{2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethyl}-N-({4-[({[4-({[(3,4-dimethoxyphenyl)methyl](methyl)carbamoyl}oxy)-3-methoxyphenyl]methyl}(methyl)carbamoyl)oxy]-3-methoxyphenyl}methyl)carbamate
null
null
null