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chemical-structure

Dataset card Data Studio Files
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 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/C20H22Cl2N2O3/c1-13-10-16(21)5-4-14(13)8-9-27-17-6-7-18(22)15(11-17)12-19(24-26-3)20(25)23-2/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,25)/b24-19+
AERDCQDXVKTIPH-LYBHJNIJSA-N
CNC(=O)C(\CC1=CC(OCCC2=C(C)C=C(Cl)C=C2)=CC=C1Cl)=N\OC
C20H22Cl2N2O3
null
null
(2E)-3-{2-chloro-5-[2-(4-chloro-2-methylphenyl)ethoxy]phenyl}-2-(methoxyimino)-N-methylpropanamide
null
null
null
InChI=1S/C17H17N3OS3/c1-10-3-5-12(6-4-10)9-23-17(22)18-8-14-19-15(21)13-7-11(2)24-16(13)20-14/h3-7H,8-9H2,1-2H3,(H,18,22)(H,19,20,21)
AERFJXAZMBLTCV-UHFFFAOYSA-N
CC1=CC2=C(NC(CNC(=S)SCC3=CC=C(C)C=C3)=NC2=O)S1
C17H17N3OS3
Cc1ccc(CSC(=S)NCc2nc3sc(C)cc3c(=O)[nH]2)cc1
(4-methylphenyl)methyl N-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]carbamodithioate
N-({6-methyl-4-oxo-1H,4H-thieno[2,3-d]pyrimidin-2-yl}methyl){[(4-methylphenyl)methyl]sulfanyl}carbothioamide
null
null
null
InChI=1S/C16H20N4S/c1-10-8-15(21-19-10)18-17-12-6-7-14-13(9-12)16(3,4)11(2)20(14)5/h6-9,11H,1-5H3
AERGIARYIGKHIW-UHFFFAOYSA-N
CC1N(C)C2=CC=C(C=C2C1(C)C)N=NC1=CC(C)=NS1
C16H20N4S
null
null
1,2,3,3-tetramethyl-5-[2-(3-methyl-1,2-thiazol-5-yl)diazen-1-yl]-2,3-dihydro-1H-indole
null
null
null
InChI=1S/C23H27NO4/c1-7-21(23(25)26-6)28-22-13-20(9-8-17(22)4)18(5)24-27-14-19-11-15(2)10-16(3)12-19/h7-13H,14H2,1-6H3/b21-7-,24-18+
AERGQLMCDNNNAA-QENOZXGBSA-N
COC(=O)C(\OC1=CC(=CC=C1C)C(\C)=N\OCC1=CC(C)=CC(C)=C1)=C\C
C23H27NO4
null
null
methyl (2Z)-2-{5-[(1E)-1-{[(3,5-dimethylphenyl)methoxy]imino}ethyl]-2-methylphenoxy}but-2-enoate
null
null
null
InChI=1S/C13H10ClF6N5O4S/c1-25-11(22-23-24-25)21-9(26)5-3-4-6(8(7(5)14)30(2,27)28)29-13(19,20)10(15)12(16,17)18/h3-4,10H,1-2H3,(H,21,22,24,26)
AERGUQWRSSSBHH-UHFFFAOYSA-N
CN1N=NN=C1NC(=O)C1=C(Cl)C(=C(OC(F)(F)C(F)C(F)(F)F)C=C1)[S](C)(=O)=O
C13H10ClF6N5O4S
null
null
2-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methanesulfonyl-N-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)benzamide
null
null
null
InChI=1S/C20H25ClN2O2.ClH/c21-19-9-16-12-22-7-5-15(16)10-20(19)25-18-3-1-17(2-4-18)23-11-14-6-8-24-13-14;/h5,7,9-10,12,14,17-18,23H,1-4,6,8,11,13H2;1H/t14?,17-,18-;
AERJSTNUQRMQMA-AQMRQHMHSA-N
Cl.ClC1=CC2=C(C=CN=C2)C=C1O[C@H]1CC[C@@H](CC1)NCC1CCOC1
C20H26Cl2N2O2
null
null
(1r,4r)-4-[(7-chloroisoquinolin-6-yl)oxy]-N-[(oxolan-3-yl)methyl]cyclohexan-1-amine hydrochloride
null
null
null
InChI=1S/C38H56N14O14/c1-18(32(60)50-23(7-4-10-43-38(41)42)35(63)51-25(12-31(58)59)36(64)52-26(17-53)37(65)66)48-29(56)16-47-34(62)24(8-9-27(40)54)49-30(57)15-45-28(55)14-46-33(61)21(39)11-19-13-44-22-6-3-2-5-20(19)22/h2-3,5-6,13,18,21,23-26,44,53H,4,7-12,14-17,39H2,1H3,(H2,40,54)(H,45,55)(H,46,61)(H,47,62)(H,48,56)(H,...
AERJWKPGHPZQLW-QVBFLENTSA-N
C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(O)=O
C38H56N14O14
null
null
(3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-(2-{2-[(2S)-2-amino-3-(1H-indol-3-yl)propanamido]acetamido}acetamido)-4-carbamoylbutanamido]acetamido}propanamido]-5-carbamimidamidopentanamido]-3-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}propanoic acid
null
null
null
InChI=1S/C21H26F3N5O6S2/c1-12(34-20(31)35-13-8-6-5-7-9-13)29-19(28(2)26-27-29)25-18(30)14-10-11-15(21(22,23)24)17(16(14)36-3)37(4,32)33/h10-13H,5-9H2,1-4H3
AERMDYGRBQOCPW-UHFFFAOYSA-N
CSC1=C(C=CC(=C1[S](C)(=O)=O)C(F)(F)F)C(=O)N=C1N(C)N=NN1C(C)OC(=O)OC1CCCCC1
C21H26F3N5O6S2
null
null
cyclohexyl 1-(5-{[3-methanesulfonyl-2-(methylsulfanyl)-4-(trifluoromethyl)benzoyl]imino}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)ethyl carbonate
null
null
null
InChI=1S/C28H18Cl2F3N3O2/c1-16-12-18(21-9-7-19(29)13-22(21)28(31,32)33)6-8-20(16)25-26(37)35-11-3-2-4-24(35)36(27(25)38)15-17-5-10-23(30)34-14-17/h2-14H,15H2,1H3
AERSVEMZGYATMF-UHFFFAOYSA-N
CC1=C(C=CC(=C1)C1=C(C=C(Cl)C=C1)C(F)(F)F)[C-]1C(=O)N2C=CC=CC2=[N+](CC2=CN=C(Cl)C=C2)C1=O
C28H18Cl2F3N3O2
null
null
3-[4'-chloro-3-methyl-2'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl]-1-[(6-chloropyridin-3-yl)methyl]-2,4-dioxo-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C18H20N2O3/c1-13(20-17(21)16-8-3-4-11-19-16)9-10-14-6-5-7-15(12-14)18(22)23-2/h3-8,11-13H,9-10H2,1-2H3,(H,20,21)
AERYKVHXFDPVHQ-UHFFFAOYSA-N
COC(=O)C1=CC=CC(CCC(C)NC(=O)C2=CC=CC=N2)=C1
C18H20N2O3
null
null
methyl 3-{3-[(pyridin-2-yl)formamido]butyl}benzoate
null
null
null
InChI=1S/C19H18N2O3S/c1-13-7-9-17(10-8-13)25(23,24)21(3)19-16(12-22)11-15-6-4-5-14(2)18(15)20-19/h4-12H,1-3H3
AESHGALZFIKUFM-UHFFFAOYSA-N
CN(C1=NC2=C(C=CC=C2C)C=C1C=O)[S](=O)(=O)C1=CC=C(C)C=C1
C19H18N2O3S
null
null
N-(3-formyl-8-methylquinolin-2-yl)-N,4-dimethylbenzene-1-sulfonamide
null
null
null
InChI=1S/C59H38N2/c1-3-18-42(19-4-1)60(45-32-33-50-49-26-11-14-29-54(49)59(55(50)38-45)52-27-12-9-24-47(52)48-25-10-13-28-53(48)59)44-22-15-17-40(36-44)41-31-34-56-51(37-41)58-46-23-8-7-16-39(46)30-35-57(58)61(56)43-20-5-2-6-21-43/h1-38H
AESJEAIZNIYHGQ-UHFFFAOYSA-N
C1=CC=C(C=C1)N(C1=CC=C2C3=CC=CC=C3C3(C4=CC=CC=C4C4=CC=CC=C34)C2=C1)C1=CC(=CC=C1)C1=CC=C2N(C3=C(C2=C1)C1=CC=CC=C1C=C3)C1=CC=CC=C1
C59H38N2
null
null
N-phenyl-N-(3-{7-phenyl-7H-benzo[c]carbazol-10-yl}phenyl)-9,9'-spirobi[fluoren]-2-amine
null
null
null
InChI=1S/C18H20ClF3N4S/c1-8(2)13(11-7-10-6-4-5-9(3)14(10)27-11)24-17-25-15(19)12(16(23)26-17)18(20,21)22/h4-6,8,11,13H,7H2,1-3H3,(H3,23,24,25,26)
AESOSLDMEFIHTD-UHFFFAOYSA-N
CC(C)C(NC1=NC(N)=C(C(Cl)=N1)C(F)(F)F)C1CC2=CC=CC(C)=C2S1
C18H20ClF3N4S
null
null
6-chloro-N2-[2-methyl-1-(7-methyl-2,3-dihydro-1-benzothiophen-2-yl)propyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
null
null
null
InChI=1S/C15H10ClNO4S/c16-10-6-7-14-12(8-10)13(15(18)19)9-17(14)22(20,21)11-4-2-1-3-5-11/h1-9H,(H,18,19)
AESQIBKDEZHABF-UHFFFAOYSA-N
C1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C2C=CC(=C3)Cl)C(=O)O
C15H10ClNO4S
C1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C2C=CC(=C3)Cl)C(=O)O
1-(benzenesulfonyl)-5-chloroindole-3-carboxylic acid
1-(benzenesulfonyl)-5-chloro-1H-indole-3-carboxylic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0002497","CHEMONTID:0002555","CHEMONTID:0002257","CHEMONTID:0001030","CHEMONTID:0003890","CHEMONTID:0001157","CHEMONTID:0000270","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0001205","CHEMONTID:0000323","CHEMONTID:000...
{"jp":1,"cn":2,"ep":1,"ca":1,"us":2}
null
InChI=1S/C29H30N8O3/c1-35(25(38)19-36-15-3-2-4-16-36)23-12-10-22(11-13-23)32-29(40)28-33-27(21-8-6-14-31-18-21)34-37(28)24-9-5-7-20(17-24)26(30)39/h5-14,17-18H,2-4,15-16,19H2,1H3,(H2,30,39)(H,32,40)
AESXINLMQNGPDN-UHFFFAOYSA-N
CN(C(=O)CN1CCCCC1)C1=CC=C(NC(=O)C2=NC(=NN2C2=CC(=CC=C2)C(N)=O)C2=CN=CC=C2)C=C1
C29H30N8O3
null
null
1-(3-carbamoylphenyl)-N-{4-[N-methyl-2-(piperidin-1-yl)acetamido]phenyl}-3-(pyridin-3-yl)-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C27H25F3N2O7/c1-5-15-9-10-16-14-19-17(7-6-8-20(19)39-27(28,29)30)21(18(16)13-15)22-23(38-26(34)37-4)24(36-3)31-32(25(22)33)11-12-35-2/h6-10,13-14H,5,11-12H2,1-4H3
AETAFVZKWWORQR-UHFFFAOYSA-N
CCC1=CC2=C(C3=C(C=C2C=C1)C(OC(F)(F)F)=CC=C3)C1=C(OC(=O)OC)C(OC)=NN(CCOC)C1=O
C27H25F3N2O7
null
null
5-[2-ethyl-5-(trifluoromethoxy)anthracen-9-yl]-3-methoxy-1-(2-methoxyethyl)-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C12H28O2Te/c1-3-5-7-9-11-15(13,14)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3
AETCCYBVJSVDLP-UHFFFAOYSA-N
CCCCCC[Te](O)(O)CCCCCC
C12H28O2Te
CCCCCC[Te](CCCCCC)(O)O
1-[hexyl(dihydroxy)-lambda4-tellanyl]hexane
null
null
null
null
InChI=1S/C24H17F2N7O3S/c1-31(2)37(35,36)24-22(33-13-29-19-6-4-16(21(25)26)9-17(19)23(33)34)30-20-10-15(7-8-32(20)24)18-5-3-14(11-27)12-28-18/h3-10,12-13,21H,1-2H3
AETCYUXUTLMJOV-UHFFFAOYSA-N
CN(C)[S](=O)(=O)C1=C(N=C2C=C(C=CN12)C1=CC=C(C=N1)C#N)N1C=NC2=CC=C(C=C2C1=O)C(F)F
C24H17F2N7O3S
null
null
7-(5-cyanopyridin-2-yl)-2-[6-(difluoromethyl)-4-oxo-3,4-dihydroquinazolin-3-yl]-N,N-dimethylimidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C19H14N2OS/c1-22-15-9-7-13(8-10-15)16-11-18(14-5-3-2-4-6-14)21-19(23)17(16)12-20/h2-11H,1H3,(H,21,23)
AETDFPIPBBHCQI-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=C(C#N)C(=S)NC(=C1)C1=CC=CC=C1
C19H14N2OS
COc1ccc(-c2cc(-c3ccccc3)[nH]c(=S)c2C#N)cc1
4-(4-methoxyphenyl)-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
4-(4-methoxyphenyl)-6-phenyl-2-sulfanylidene-1,2-dihydropyridine-3-carbonitrile
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0003972","CHEMONTID:0000367","CHEMONTID:0000128","CHEMONTID:0000166","CHEMONTID:0004144","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0000004","CHEMONTID:0004557","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002317","...
null
null
InChI=1S/C17H11F7N4O/c18-8-29-16-26-15(11-2-1-10(6-12(11)19)17(22,23)24)27-28(16)7-9-3-4-25-13(5-9)14(20)21/h1-6,14H,7-8H2
AETMECSQHFEPKD-UHFFFAOYSA-N
FCOC1=NC(=NN1CC1=CC=NC(=C1)C(F)F)C1=C(F)C=C(C=C1)C(F)(F)F
C17H11F7N4O
null
null
2-(difluoromethyl)-4-({3-[2-fluoro-4-(trifluoromethyl)phenyl]-5-(fluoromethoxy)-1H-1,2,4-triazol-1-yl}methyl)pyridine
null
null
null
InChI=1S/C75H129N23O25S/c1-8-38(6)60(74(121)90-41(17-10-13-28-77)62(109)85-40(16-9-12-27-76)63(110)92-48(33-53(81)101)71(118)91-46(75(122)123)22-25-57(106)107)98-66(113)42(18-11-14-29-78)86-69(116)49(34-54(82)102)94-73(120)59(37(4)5)97-67(114)43(20-23-51(79)99)87-65(112)45(26-31-124-7)89-68(115)47(32-52(80)100)93-64(11...
AETPSRMWFUEQRF-KWOFCGPDSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)C(C)C)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C75H129N23O25S
null
null
(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2S)-3-carbamoyl-2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-3-carbamoyl-2-[(2S)-2-[(2S)-3-carbamoyl-2-[(2S)-3-methyl-2-{[(2S)-pyrrolidin-2-yl]formamido}butanamido]propanamido]-4-carboxybutanamido]propanamido]-4-(methylsulfanyl)butanamido]butana...
null
null
null
InChI=1S/C9H17NO5.Ce.H2O/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);;1H2/q;+4;/p-1/t7-;;/m0../s1
AETPXDPZQPDHJQ-KLXURFKVSA-M
[H+].CC(C)(CO)[C@@H](O)C1=[O]/[Ce+4]([OH-])[O-]C(=O)CCN\1
C9H18CeNO6
null
null
hydrogen (3Z)-4-[(1R)-1,3-dihydroxy-2,2-dimethylpropyl]-8-oxo-1λ³-oxa-3λ³-oxa-5-aza-2-ceracyclooct-3-ene-2,2,2,2-tetrakis(ylium)-1-id-2-olate
null
null
null
InChI=1S/C21H27NO7S/c1-6-12-28-17-9-7-16(8-10-17)21(30(25,26)13-11-18(23)27-5)14-22(15-21)19(24)29-20(2,3)4/h1,7-10H,11-15H2,2-5H3
AETTWRGIOCIMQO-UHFFFAOYSA-N
COC(=O)CC[S](=O)(=O)C1(CN(C1)C(=O)OC(C)(C)C)C1=CC=C(OCC#C)C=C1
C21H27NO7S
COC(=O)CCS(=O)(=O)C1(CN(C1)C(=O)OC(C)(C)C)C1=CC=C(OCC#C)C=C1
null
tert-butyl 3-(3-methoxy-3-oxopropanesulfonyl)-3-[4-(prop-2-yn-1-yloxy)phenyl]azetidine-1-carboxylate
null
null
null
InChI=1S/C31H36N2O3/c1-20(2)25-12-9-13-26(21(3)4)31(25)32-29(34)19-30(35)33-27(22-10-7-6-8-11-22)16-14-23-18-24(36-5)15-17-28(23)33/h6-13,15,17-18,20-21,27H,14,16,19H2,1-5H3,(H,32,34)
AETUAXRMVGWGIA-UHFFFAOYSA-N
COC1=CC=C2N(C(CCC2=C1)C1=CC=CC=C1)C(=O)CC(=O)NC1=C(C=CC=C1C(C)C)C(C)C
C31H36N2O3
COC1=CC=C2N(C(CCC2=C1)C1=CC=CC=C1)C(=O)CC(=O)NC1=C(C=CC=C1C(C)C)C(C)C
N-[2,6-di(propan-2-yl)phenyl]-3-(6-methoxy-2-phenyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanamide
N-[2,6-bis(propan-2-yl)phenyl]-3-(6-methoxy-2-phenyl-1,2,3,4-tetrahydroquinolin-1-yl)-3-oxopropanamide
null
null
null
InChI=1S/C22H26N2O2/c1-15-3-5-18(11-16(15)2)21(25)24-9-7-22(8-10-24)14-26-20-6-4-17(13-23)12-19(20)22/h3-6,11-12H,7-10,13-14,23H2,1-2H3
AETUOXFGHQNKBQ-UHFFFAOYSA-N
CC1=C(C)C=C(C=C1)C(=O)N1CCC2(COC3=CC=C(CN)C=C23)CC1
C22H26N2O2
CC1=C(C=C(C=C1)C(=O)N2CCC3(CC2)COC4=C3C=C(C=C4)CN)C
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3,4-dimethylphenyl)methanone
1-[1'-(3,4-dimethylbenzoyl)-2H-spiro[1-benzofuran-3,4'-piperidin]-5-yl]methanamine
{"alternativeParents":["CHEMONTID:0004189","CHEMONTID:0000301","CHEMONTID:0000178","CHEMONTID:0004210","CHEMONTID:0000321","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0001664","CHEMONTID:0000347","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:000415...
{"ca":1,"ep":2,"jp":1,"us":4,"wo":1}
null
InChI=1S/C19H9Cl3F5NS/c20-13-6-11(29-19(25,26)27)7-14(21)17(13)18(23,24)16-12(8-28-9-15(16)22)10-4-2-1-3-5-10/h1-9H
AETVMNKNNBCLRI-UHFFFAOYSA-N
FC(F)(F)SC1=CC(Cl)=C(C(Cl)=C1)C(F)(F)C1=C(Cl)C=NC=C1C1=CC=CC=C1
C19H9Cl3F5NS
null
null
3-chloro-4-({2,6-dichloro-4-[(trifluoromethyl)sulfanyl]phenyl}difluoromethyl)-5-phenylpyridine
null
null
null
InChI=1S/C9H3F3N4O2S3/c10-9(11,12)7-13-5(16-18-7)6-14-15-8(20-6)21(17)4-1-2-19-3-4/h1-3H
AETXREIDDBRYGL-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NO1)C1=NN=C(S1)[S](=O)C1=CSC=C1
C9H3F3N4O2S3
null
null
3-[5-(thiophene-3-sulfinyl)-1,3,4-thiadiazol-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
null
null
null
InChI=1S/C20H16N2O4S/c23-20(24)16-10-7-11-17(14-16)21-19(15-8-3-1-4-9-15)22-27(25,26)18-12-5-2-6-13-18/h1-14H,(H,21,22)(H,23,24)
AEUFPSGNWFJGKK-UHFFFAOYSA-N
C1=CC=C(C=C1)/C(=N/S(=O)(=O)C2=CC=CC=C2)/NC3=CC=CC(=C3)C(=O)O
C20H16N2O4S
O=C(O)c1cccc(NC(=NS(=O)(=O)c2ccccc2)c2ccccc2)c1
3-[[(Z)-N-(benzenesulfonyl)-C-phenylcarbonimidoyl]amino]benzoic acid
3-{[benzenesulfonamido(phenyl)methylidene]amino}benzoic acid
{"alternativeParents":["CHEMONTID:0002565","CHEMONTID:0004233","CHEMONTID:0000321","CHEMONTID:0001157","CHEMONTID:0000270","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0000007","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000031","intermediateNodes":[...
null
null
InChI=1S/C22H20F3N7O4/c1-4-13-10-26-11-16(27-13)14-8-9-19(28-20(14)34-3)35-12-15-17(32-21(33)31(2)29-30-32)6-5-7-18(15)36-22(23,24)25/h5-11H,4,12H2,1-3H3
AEUIFDDSNXMUAE-UHFFFAOYSA-N
CCC1=CN=CC(=N1)C1=CC=C(OCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)N=C1OC
C22H20F3N7O4
null
null
1-[2-({[5-(6-ethylpyrazin-2-yl)-6-methoxypyridin-2-yl]oxy}methyl)-3-(trifluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C9H13N.2C4H10N.Ti/c1-10-8-4-7-9-5-2-3-6-9;2*1-3-5-4-2;/h2-3,5-6H,4,7-8H2,1H3;2*3-4H2,1-2H3;/q-2;2*-1;+4
AEULQTKOLCZABA-UHFFFAOYSA-N
[N-]1([Ti+4]2345([CH]6=[CH]2[C-]3([CH]4=[CH]56)CCC1)([N-](CC)CC)[N-](CC)CC)C
C17H33N3Ti
null
null
null
null
null
null
InChI=1S/C17H23BN2O2S/c1-16(2)17(3,4)22-18(21-16)12-6-7-14-13(8-12)19-15(23-14)11-9-20(5)10-11/h6-8,11H,9-10H2,1-5H3
AEUORBPZACHXNR-UHFFFAOYSA-N
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)SC(=N3)C4CN(C4)C
C17H23BN2O2S
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)SC(=N3)C4CN(C4)C
2-(1-methylazetidin-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
2-(1-methylazetidin-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
null
null
null
InChI=1S/C26H21F5N4O4/c1-34-24(36)35(33-32-34)20-4-2-3-16(19-12-25(19,27)28)18(20)13-37-22-8-7-15(11-17(22)14-5-6-14)21-9-10-23(38-21)39-26(29,30)31/h2-4,7-11,14,19H,5-6,12-13H2,1H3
AEUPXWGMXWBNGZ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=CC=CC(C2CC2(F)F)=C1COC1=C(C=C(C=C1)C1=CC=C(OC(F)(F)F)O1)C1CC1
C26H21F5N4O4
null
null
1-[2-({2-cyclopropyl-4-[5-(trifluoromethoxy)furan-2-yl]phenoxy}methyl)-3-(2,2-difluorocyclopropyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H21N5O3/c1-16-8-10(19)18(13(16)20)12-15-14-11(9-4-3-5-9)17(12)6-7-21-2/h9-10,19H,3-8H2,1-2H3
AEURTZURGPESCA-UHFFFAOYSA-N
COCCN1C(=NN=C1N1C(O)CN(C)C1=O)C1CCC1
C13H21N5O3
null
null
3-[5-cyclobutyl-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]-4-hydroxy-1-methylimidazolidin-2-one
null
null
null
InChI=1S/C35H46N8O3/c1-4-6-8-25-21-36-35(37-22-25)42(16-7-5-2)17-18-43-23-30(28-10-9-26-15-19-45-31(26)20-28)32(34-38-40-41-39-34)33(43)27-11-13-29(14-12-27)46-24-44-3/h9-14,20-22,30,32-33H,4-8,15-19,23-24H2,1-3H3,(H,38,39,40,41)/t30-,32-,33+/m1/s1
AEUSNLIGQLXSTF-QYAQUCTESA-N
CCCCN(CCN1C[C@@H]([C@H]([C@@H]1C1=CC=C(OCOC)C=C1)C1=NN=NN1)C1=CC=C2CCOC2=C1)C1=NC=C(CCCC)C=N1
C35H46N8O3
null
null
N,5-dibutyl-N-{2-[(2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-6-yl)-2-[4-(methoxymethoxy)phenyl]-3-(1H-1,2,3,4-tetrazol-5-yl)pyrrolidin-1-yl]ethyl}pyrimidin-2-amine
null
null
null
InChI=1S/C60H53N/c1-57(2)36-37-58(3,4)56-46(25-17-29-54(56)57)40-30-32-43(33-31-40)61(45-34-35-50-47-22-10-13-26-51(47)59(5,6)55(50)39-45)44-21-16-20-42(38-44)60(41-18-8-7-9-19-41)52-27-14-11-23-48(52)49-24-12-15-28-53(49)60/h7-35,38-39H,36-37H2,1-6H3
AEUSWGJCYAEQQE-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=C(C=C1)C1=C2C(=CC=C1)C(C)(C)CCC2(C)C)C1=CC=CC(=C1)C1(C2=CC=CC=C2C2=CC=CC=C12)C1=CC=CC=C1
C60H53N
null
null
9,9-dimethyl-N-[3-(9-phenyl-9H-fluoren-9-yl)phenyl]-N-[4-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]-9H-fluoren-2-amine
null
null
null
InChI=1S/C26H24F2N4O4/c1-35-21-11-19-23(32-31-21)25(34)24(33)18(13-30-14-20(27)28)22(16-5-3-2-4-6-16)26(25,36-19)17-9-7-15(12-29)8-10-17/h2-11,18,20,22,24,30,33-34H,13-14H2,1H3/t18-,22-,24-,25+,26+/m1/s1
AEUVMBLPQYYIRG-CMQQONEBSA-N
COC1=NN=C2C(O[C@]3([C@@H]([C@@H](CNCC(F)F)[C@@H](O)[C@@]23O)C2=CC=CC=C2)C2=CC=C(C=C2)C#N)=C1
C26H24F2N4O4
null
null
4-[(2S,3R,4S,5S,6R)-4-{[(2,2-difluoroethyl)amino]methyl}-2,3-dihydroxy-10-methoxy-5-phenyl-7-oxa-11,12-diazatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-6-yl]benzonitrile
null
null
null
InChI=1S/C15H17F3N2O3S/c1-7(2)9-5-11(21)20(12(9)23-13(22)8(3)4)14-19-6-10(24-14)15(16,17)18/h5-8,12H,1-4H3
AEUVYUYJWUITEI-UHFFFAOYSA-N
CC(C)C(=O)OC1N(C(=O)C=C1C(C)C)C1=NC=C(S1)C(F)(F)F
C15H17F3N2O3S
CC(C)C(=O)OC1N(C(=O)C=C1C(C)C)C1=NC=C(S1)C(F)(F)F
null
5-oxo-3-(propan-2-yl)-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2,5-dihydro-1H-pyrrol-2-yl 2-methylpropanoate
null
null
null
InChI=1S/C25H25F4N5O3/c1-13(2)15-7-6-8-20(34-24(35)33(5)31-32-34)17(15)11-36-21-10-19(26)16(9-18(21)25(27,28)29)22-23(14(3)4)37-12-30-22/h6-10,12-14H,11H2,1-5H3
AEUYEGVVIGLFSP-UHFFFAOYSA-N
CC(C)C1=C(N=CO1)C1=CC(=C(OCC2=C(C=CC=C2C(C)C)N2N=NN(C)C2=O)C=C1F)C(F)(F)F
C25H25F4N5O3
null
null
1-[2-({5-fluoro-4-[5-(propan-2-yl)-1,3-oxazol-4-yl]-2-(trifluoromethyl)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/C20H24FN5O2/c21-15-4-1-5-16(18(15)26-8-2-3-14(22)12-26)25-20(27)19-23-11-17(24-19)13-6-9-28-10-7-13/h1,4-6,11,14H,2-3,7-10,12,22H2,(H,23,24)(H,25,27)/t14-/m1/s1
AEUYQMMOFYSAHU-CQSZACIVSA-N
N[C@@H]1CCCN(C1)C1=C(NC(=O)C2=NC=C(N2)C2=CCOCC2)C=CC=C1F
C20H24FN5O2
NC1CCCN(C1)C1=C(NC(=O)C2=NC=C(N2)C2=CCOCC2)C=CC=C1F
N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-5-(3,6-dihydro-2H-pyran-4-yl)-1H-imidazole-2-carboxamide
N-{2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl}-5-(3,6-dihydro-2H-pyran-4-yl)-1H-imidazole-2-carboxamide
null
{"us":2}
null
InChI=1S/C17H10F2O/c18-14-7-5-12(6-8-14)9-10-17(19)11-13-3-1-2-4-15(13)16(17)20/h1-8H,11H2/t17-/m1/s1
AEVBPRMXGDIKCY-QGZVFWFLSA-N
FC1=CC=C(C=C1)C#C[C@@]1(F)CC2=CC=CC=C2C1=O
C17H10F2O
null
null
(2S)-2-fluoro-2-[2-(4-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-one
null
null
null
InChI=1S/C22H13ClN2O2/c1-10-6-7-15-13(8-10)17-11-4-2-3-5-12(11)21(26)20-18(22(24)27)14(23)9-16(25-15)19(17)20/h2-9H,1H3,(H2,24,27)
AEVKBUKYEMZJLK-UHFFFAOYSA-N
CC1=CC2=C3C4=CC=CC=C4C(=O)C4=C(C(N)=O)C(Cl)=CC(N=C2C=C1)=C34
C22H13ClN2O2
CC1=CC2=C3C4=CC=CC=C4C(=O)C4=C(C(N)=O)C(Cl)=CC(N=C2C=C1)=C34
null
11-chloro-4-methyl-14-oxo-8-azapentacyclo[11.7.1.0²,⁷.0⁹,²¹.0¹⁵,²⁰]henicosa-1,3,5,7,9(21),10,12,15,17,19-decaene-12-carboxamide
null
null
null
InChI=1S/C19H23N3O2/c1-14(9-10-16-7-5-6-8-17(16)13-20)22(21(3)4)19(23)18-11-12-24-15(18)2/h5-8,11-12,14H,9-10H2,1-4H3
AEVNODGGHPMPGN-UHFFFAOYSA-N
CC(CCC1=C(C=CC=C1)C#N)N(N(C)C)C(=O)C1=C(C)OC=C1
C19H23N3O2
null
null
N-[4-(2-cyanophenyl)butan-2-yl]-N',N',2-trimethylfuran-3-carbohydrazide
null
null
null
InChI=1S/C16H12O6S/c1-21-11-3-2-7(4-9(11)18)15-16(23)14(20)13-10(19)5-8(17)6-12(13)22-15/h2-6,17-19,23H,1H3
AEVPWAMWWGFQTI-UHFFFAOYSA-N
COC1=C(O)C=C(C=C1)C1=C(S)C(=O)C2=C(O)C=C(O)C=C2O1
C16H12O6S
null
null
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-sulfanyl-4H-chromen-4-one
null
null
null
InChI=1S/C20H19IN4OS/c1-4-16-19(25-11-14(21)7-10-18(25)22-16)24(2)20-23-17(12-27-20)13-5-8-15(26-3)9-6-13/h5-12H,4H2,1-3H3
AEVQGSCLPQDNOT-UHFFFAOYSA-N
CCC1=C(N(C)C2=NC(=CS2)C2=CC=C(OC)C=C2)N2C=C(I)C=CC2=N1
C20H19IN4OS
CCC1=C(N2C=C(C=CC2=N1)I)N(C)C3=NC(=CS3)C4=CC=C(C=C4)OC
N-(2-ethyl-6-iodoimidazo[1,2-a]pyridin-3-yl)-4-(4-methoxyphenyl)-N-methyl-1,3-thiazol-2-amine
N-{2-ethyl-6-iodoimidazo[1,2-a]pyridin-3-yl}-4-(4-methoxyphenyl)-N-methyl-1,3-thiazol-2-amine
null
{"us":5}
null
InChI=1S/C17H18N4O6S/c1-10(22)19-16(17(23)24)8-11-2-4-12(5-3-11)20-21-15-9-13(28(25,26)27)6-7-14(15)18/h2-7,9,16H,8,18H2,1H3,(H,19,22)(H,23,24)(H,25,26,27)/b21-20+/t16-/m0/s1
AEVSHLYVDJSCIQ-BZROSYFNSA-N
CC(=O)N[C@@H](CC1=CC=C(C=C1)\N=N\C1=CC(=CC=C1N)[S](O)(=O)=O)C(O)=O
C17H18N4O6S
CC(=O)N[C@@H](Cc1ccc(/N=N/c2cc(S(=O)(=O)O)ccc2N)cc1)C(=O)O
null
(2S)-3-{4-[(E)-2-(2-amino-5-sulfophenyl)diazen-1-yl]phenyl}-2-acetamidopropanoic acid
{"alternativeParents":["CHEMONTID:0003370","CHEMONTID:0004148","CHEMONTID:0002551","CHEMONTID:0000188","CHEMONTID:0000032","CHEMONTID:0003075","CHEMONTID:0004233","CHEMONTID:0000284","CHEMONTID:0001157","CHEMONTID:0003922","CHEMONTID:0001179","CHEMONTID:0001663","CHEMONTID:0004176","CHEMONTID:0000410","CHEMONTID:000113...
null
null
InChI=1S/C45H55NO7/c1-33(2)39(40(41(47)50-6)42(48)51-7)34-31-38(46(32-34)43(49)53-44(3,4)5)29-21-10-8-9-11-22-30-52-45(35-23-15-12-16-24-35,36-25-17-13-18-26-36)37-27-19-14-20-28-37/h12-21,23-29,31-33,39-40H,8-11,22,30H2,1-7H3/b29-21-
AEVUEJAGZZLRIU-ANYBSYGZSA-N
COC(=O)C(C(C(C)C)C1=CN(C(=O)OC(C)(C)C)C(\C=C/CCCCCCOC(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)=C1)C(=O)OC
C45H55NO7
COC(=O)C(C(C(C)C)C1=CN(C(=O)OC(C)(C)C)C(C=CCCCCCCOC(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)=C1)C(=O)OC
null
1,3-dimethyl 2-(1-{1-[(tert-butoxy)carbonyl]-5-[(1Z)-8-(triphenylmethoxy)oct-1-en-1-yl]-1H-pyrrol-3-yl}-2-methylpropyl)propanedioate
null
null
null
InChI=1S/C20H21FN8O3/c1-23-14-8-12(21)2-3-16(14)29-17(9-15(27-29)18(22)30)19(31)26-13-10-24-20(25-11-13)28-4-6-32-7-5-28/h2-3,8-11,23H,4-7H2,1H3,(H2,22,30)(H,26,31)
AEVUNWMRZQTIBF-UHFFFAOYSA-N
CNC1=C(C=CC(F)=C1)N1N=C(C=C1C(=O)NC1=CN=C(N=C1)N1CCOCC1)C(N)=O
C20H21FN8O3
null
null
1-[4-fluoro-2-(methylamino)phenyl]-N5-[2-(morpholin-4-yl)pyrimidin-5-yl]-1H-pyrazole-3,5-dicarboxamide
null
null
null
InChI=1S/C17H28O2/c1-7-14(11-16(18)19-12(2)3)10-15-9-8-13(4)17(15,5)6/h8,11-12,15H,7,9-10H2,1-6H3/b14-11+/t15-/m1/s1
AEVVFMFANAHSQP-ATGUSINASA-N
CC\C(C[C@H]1CC=C(C)C1(C)C)=C/C(=O)OC(C)C
C17H28O2
CCC(CC1CC=C(C)C1(C)C)=CC(=O)OC(C)C
null
propan-2-yl (2E)-3-{[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl}pent-2-enoate
null
null
null
InChI=1S/C23H35N3O.C2HF3O2/c1-17-15-20(25-14-12-21(16-25)26-13-6-7-18(26)2)10-11-22(17)24-23(27)19-8-4-3-5-9-19;3-2(4,5)1(6)7/h10-11,15,18-19,21H,3-9,12-14,16H2,1-2H3,(H,24,27);(H,6,7)/t18-,21-;/m0./s1
AEWDDLBZYHHOSS-ZXRBMNSTSA-N
C[C@H]1CCCN1[C@H]2CCN(C2)C3=CC(=C(C=C3)NC(=O)C4CCCCC4)C.C(=O)(C(F)(F)F)O
C25H36F3N3O3
CC1CCCN1C2CCN(C2)C3=CC(=C(C=C3)NC(=O)C4CCCCC4)C.C(=O)(C(F)(F)F)O
N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid
N-{2-methyl-4-[(2S,3'S)-2-methyl-[1,3'-bipyrrolidin]-1'-yl]phenyl}cyclohexanecarboxamide; trifluoroacetic acid
null
null
null
InChI=1S/C22H21ClN10O7S2/c1-3-39-22(36)29-28-17(34)18(40-19(35)15-6-13(41-10-25)4-5-16(15)33(37)38)32-12-30(2)11-31(21(32)27-9-24)8-14-7-26-20(23)42-14/h4-7,18H,3,8,11-12H2,1-2H3,(H,28,34)(H,29,36)/b27-21+
AEWDFDJKICDIQW-SZXQPVLSSA-N
CCOC(=O)NNC(=O)C(OC(=O)C1=C(C=CC(SC#N)=C1)[N](=O)=O)N1CN(C)CN(CC2=CN=C(Cl)S2)\C1=N/C#N
C22H21ClN10O7S2
null
null
[(2E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(cyanoimino)-5-methyl-1,3,5-triazinan-1-yl][N'-(ethoxycarbonyl)hydrazinecarbonyl]methyl 5-(cyanosulfanyl)-2-nitrobenzoate
null
null
null
InChI=1S/C19H13BrF3N5O2S/c1-2-31(29,30)17-16(27-18-26-15(20)6-8-28(17)18)13-4-3-11(10-25-13)14-9-12(5-7-24-14)19(21,22)23/h3-10H,2H2,1H3
AEWDLZWBWGTDGO-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(Br)C=CN12)C1=CC=C(C=N1)C1=CC(=CC=N1)C(F)(F)F
C19H13BrF3N5O2S
CCS(=O)(=O)C1=C(N=C2N=C(Br)C=CN12)C1=CC=C(C=N1)C1=CC(=CC=N1)C(F)(F)F
null
6'-[7-bromo-3-(ethanesulfonyl)imidazo[1,2-a]pyrimidin-2-yl]-4-(trifluoromethyl)-2,3'-bipyridine
null
null
null
InChI=1S/C23H23ClF4N2O4/c24-14-9-13(10-15(25)11-14)19-12-22(34-30-19,23(26,27)28)21(32)29-18-8-4-7-17(18)20(31)33-16-5-2-1-3-6-16/h4,8-11,16-18H,1-3,5-7,12H2,(H,29,32)
AEWJISSNJMGKRS-UHFFFAOYSA-N
FC1=CC(=CC(Cl)=C1)C1=NOC(C1)(C(=O)NC1C=CCC1C(=O)OC1CCCCC1)C(F)(F)F
C23H23ClF4N2O4
FC1=CC(=CC(Cl)=C1)C1=NOC(C1)(C(=O)NC1C=CCC1C(=O)OC1CCCCC1)C(F)(F)F
null
cyclohexyl 2-[3-(3-chloro-5-fluorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole-5-amido]cyclopent-3-ene-1-carboxylate
null
null
null
InChI=1S/C34H36O8P2.2Fe/c1-5-39-31(35)23-13-9-17-27(23)43(28-18-10-14-24(28)32(36)40-6-2)21-22-44(29-19-11-15-25(29)33(37)41-7-3)30-20-12-16-26(30)34(38)42-8-4;;/h9-20H,5-8,21-22H2,1-4H3;;/q-4;2*+2
AEWNKDRSTHMRSN-UHFFFAOYSA-N
[C-]123[C]4(C(=O)OCC)=[CH]5[CH]6=[CH]1[Fe++]24561245[C-]6([C]1(C(=O)OCC)=[CH]2[CH]4=[CH]56)P3CCP1[C-]23[C]4(C(=O)OCC)=[CH]5[CH]6=[CH]2[Fe++]34562345[C-]11[C]2(C(=O)OCC)=[CH]3[CH]4=[CH]51 |c:8,27,44,64,(4.22,2.44,;2.12,1.22,;2.12,.41,;2.82,,;1.41,,;.71,.41,;;.01,2.44,;1.34,3.22,;2.89,3.22,;2.17,5.54,;4.33,8.64,;2.23,9.8...
C34H36Fe2O8P2
[C-]123[C]4(C(=O)OCC)=[CH]5[CH]6=[CH]1[Fe++]24561245[C-]6([C]1(C(=O)OCC)=[CH]2[CH]4=[CH]56)P3CCP1[C-]23[C]4(C(=O)OCC)=[CH]5[CH]6=[CH]2[Fe++]34562345[C-]11[C]2(C(=O)OCC)=[CH]3[CH]4=[CH]51
null
7-{2-[2,9-bis(ethoxycarbonyl)-7-phospha-1-ferraundecacyclo[6.4.0.0¹,³.0¹,⁴.0¹,⁵.0¹,⁶.0¹,⁹.0¹,¹⁰.0¹,¹¹.0²,⁶.0⁸,¹²]dodeca-2,4,9,11-tetraene-1,1-bis(ylium)-6,8-diuid-7-yl]ethyl}-2,9-bis[ethoxy(oxo)methane]-7-phospha-1-ferraundecacyclo[6.4.0.0¹,³.0¹,⁴.0¹,⁵.0¹,⁶.0¹,⁹.0¹,¹⁰.0¹,¹¹.0²,⁶.0⁸,¹²]dodeca-2,4,9,11-tetraene-1,1-bis(y...
null
null
null
InChI=1S/C21H22N2O3/c1-12(2)21(25)26-19-14(4)22-23(5)20(24)18(19)16-11-7-10-15-9-6-8-13(3)17(15)16/h6-12H,1-5H3
AEWNTSCYMWPENE-UHFFFAOYSA-N
CC(C)C(=O)OC1=C(C(=O)N(C)N=C1C)C1=CC=CC2=C1C(C)=CC=C2
C21H22N2O3
null
null
1,3-dimethyl-5-(8-methylnaphthalen-1-yl)-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C18H15F3N2O3/c1-2-10-23(17(25)26-12-13-6-4-3-5-7-13)16(24)14-11-22-9-8-15(14)18(19,20)21/h2-9,11H,1,10,12H2
AEWPGTDLSSPBGU-UHFFFAOYSA-N
FC(F)(F)C1=CC=NC=C1C(=O)N(CC=C)C(=O)OCC1=CC=CC=C1
C18H15F3N2O3
null
null
benzyl N-(prop-2-en-1-yl)-N-[4-(trifluoromethyl)pyridine-3-carbonyl]carbamate
null
null
null
InChI=1S/C43H25NO3S/c45-48(46)38-23-11-21-34(42(38)44-43(48)26-12-2-1-3-13-26)40-31-18-8-6-16-29(31)39(30-17-7-9-19-32(30)40)33-20-10-22-36-41(33)35-24-27-14-4-5-15-28(27)25-37(35)47-36/h1-25H
AEWRFZSAATVVQX-UHFFFAOYSA-N
O=[S]1(=O)C2=CC=CC(=C2N=C1C1=CC=CC=C1)C1=C2C=CC=CC2=C(C2=C3C(OC4=CC5=CC=CC=C5C=C34)=CC=C2)C2=C1C=CC=C2
C43H25NO3S
O=S1(=O)C2=CC=CC(=C2N=C1C1=CC=CC=C1)C1=C2C=CC=CC2=C(C2=C3C(OC4=CC5=CC=CC=C5C=C34)=CC=C2)C2=C1C=CC=C2
null
4-(10-{17-oxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaen-12-yl}anthracen-9-yl)-2-phenyl-1λ⁶,3-benzothiazole-1,1-dione
null
null
null
InChI=1S/C19H13ClF4N2O3S2/c20-13-6-17(31(27,28)26-18-8-30-9-25-18)14(21)7-16(13)29-15-5-4-10-11(15)2-1-3-12(10)19(22,23)24/h1-3,6-9,15,26H,4-5H2
AEWUIISQQKYDHY-UHFFFAOYSA-N
C1CC2=C(C1OC3=CC(=C(C=C3Cl)S(=O)(=O)NC4=CSC=N4)F)C=CC=C2C(F)(F)F
C19H13ClF4N2O3S2
C1CC2=C(C1OC3=CC(=C(C=C3Cl)S(=O)(=O)NC4=CSC=N4)F)C=CC=C2C(F)(F)F
5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)-4-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide
5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)-4-{[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy}benzene-1-sulfonamide
null
null
null
InChI=1S/C23H24Cl2N4O/c1-14-19(11-27(2)26-14)23(30)29(17-6-7-17)10-15-3-8-22(18(9-15)16-4-5-16)28-12-20(24)21(25)13-28/h3,8-9,11-13,16-17H,4-7,10H2,1-2H3
AEWWQJZODFTPCW-UHFFFAOYSA-N
CN1C=C(C(=O)N(CC2=CC(C3CC3)=C(C=C2)N2C=C(Cl)C(Cl)=C2)C2CC2)C(C)=N1
C23H24Cl2N4O
CN1C=C(C(=O)N(CC2=CC(C3CC3)=C(C=C2)N2C=C(Cl)C(Cl)=C2)C2CC2)C(C)=N1
null
N-cyclopropyl-N-{[3-cyclopropyl-4-(3,4-dichloro-1H-pyrrol-1-yl)phenyl]methyl}-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C19H12F3IN2O2S/c1-3-11-7-13(8-15(16(11)23)27-19(20,21)22)17-14(9-25(4-2)24-17)18(26)12-5-6-28-10-12/h1,5-10H,4H2,2H3
AEXBKDLVGBYIEE-UHFFFAOYSA-N
CCN1C=C(C(=O)C2=CSC=C2)C(=N1)C1=CC(OC(F)(F)F)=C(I)C(=C1)C#C
C19H12F3IN2O2S
null
null
1-ethyl-3-[3-ethynyl-4-iodo-5-(trifluoromethoxy)phenyl]-4-(thiophene-3-carbonyl)-1H-pyrazole
null
null
null
InChI=1S/C15H18N2O/c1-18-11-2-3-12-13-5-7-17-6-4-10(17)8-14(13)16-15(12)9-11/h2-3,9-10,16H,4-8H2,1H3
AEXKSXRSXHVAIY-UHFFFAOYSA-N
COC1=CC=C2C(NC3=C2CCN2CCC2C3)=C1
C15H18N2O
COC1=CC=C2C(NC3=C2CCN2CCC2C3)=C1
null
5-methoxy-8,14-diazatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁴]hexadeca-1(9),2,4,6-tetraene
null
null
null
InChI=1S/C19H15BrF3N3O6/c1-25-14(17(22)23)8-15(27)26(19(25)30)13-6-10(11(20)7-12(13)21)18(29)32-9-16(28)31-5-3-2-4-24/h6-8,17H,2-3,5,9H2,1H3
AEXPKCUQWXIBFG-UHFFFAOYSA-N
CN1C(=O)N(C(=O)C=C1C(F)F)C1=CC(C(=O)OCC(=O)OCCCC#N)=C(Br)C=C1F
C19H15BrF3N3O6
null
null
3-cyanopropyl 2-{2-bromo-5-[4-(difluoromethyl)-3-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl]-4-fluorobenzoyloxy}acetate
null
null
null
InChI=1S/C29H29N5O4/c1-6-7-16-38-30-28(22-11-9-12-24(18-22)36-5)23-14-15-27(21(3)17-23)37-19-25-20(2)10-8-13-26(25)34-29(35)33(4)31-32-34/h1,8-15,17-18H,7,16,19H2,2-5H3
AEXWDHPRZIPBPH-UHFFFAOYSA-N
COC1=CC=CC(=C1)C(=NOCCC#C)C1=CC(C)=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C=C1
C29H29N5O4
null
null
1-{2-[(4-{[(but-3-yn-1-yloxy)imino](3-methoxyphenyl)methyl}-2-methylphenoxy)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C60H97NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-43-51-59(62)61-58(53-63-52-44-33-31-29-27-16-14-12-10-8-6-4-2)54-64-60(55-45-37-34-38-46-55,56-47-39-35-40-48-56)57-49-41-36-42-50-57/h34-42,45-50,58H,3-33,43-44,51-54H2,1-2H3,(H,61,62)/t58-/m1/s1
AEXXJKVBJUIYRH-QPUWJJAWSA-N
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](COCCCCCCCCCCCCCC)COC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C60H97NO3
null
null
N-[(2R)-1-(tetradecyloxy)-3-(triphenylmethoxy)propan-2-yl]tetracosanamide
null
null
null
InChI=1S/C27H25F3N8O3/c1-40-15-20-13-25(37(34-20)21-11-18(31)12-22(14-21)41-2)26(39)33-19-9-7-17(8-10-19)23-5-3-4-6-24(23)38-35-32-16-36(38)27(28,29)30/h3-14,16,35H,15,31H2,1-2H3,(H,33,39)
AEXZHCYDLIFJRF-UHFFFAOYSA-N
COCC1=NN(C(=C1)C(=O)NC1=CC=C(C=C1)C1=C(C=CC=C1)N1NN=CN1C(F)(F)F)C1=CC(OC)=CC(N)=C1
C27H25F3N8O3
null
null
1-(3-amino-5-methoxyphenyl)-3-(methoxymethyl)-N-{2'-[1-(trifluoromethyl)-2,3-dihydro-1H-1,2,3,4-tetrazol-2-yl]-[1,1'-biphenyl]-4-yl}-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C43H76N16O14/c1-21(2)18-23(44)34(65)54-25(11-13-30(45)61)36(67)57-28(20-60)38(69)55-24(8-5-15-50-42(46)47)35(66)56-26(12-14-32(63)64)37(68)58-33(22(3)4)39(70)52-19-31(62)53-27(9-6-16-51-43(48)49)40(71)59-17-7-10-29(59)41(72)73/h21-29,33,60H,5-20,44H2,1-4H3,(H2,45,61)(H,52,70)(H,53,62)(H,54,65)(H,55,69)(H,56,66...
AEYAFRYBWVMFQM-ZDRVBFMLSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(O)=O
C43H76N16O14
null
null
(2S)-1-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-4-carboxybutanamido]-3-methylbutanamido]acetamido}-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C17H14N6O3/c1-10-7-19-16(23(10)3)15-13(4-5-14(22-15)25-11(2)24)26-17-20-8-12(6-18)9-21-17/h4-5,7-9H,1-3H3
AEYFWFJODPVKBQ-UHFFFAOYSA-N
CN1C(C)=CN=C1C1=C(OC2=NC=C(C=N2)C#N)C=CC(OC(C)=O)=N1
C17H14N6O3
null
null
5-[(5-cyanopyrimidin-2-yl)oxy]-6-(1,5-dimethyl-1H-imidazol-2-yl)pyridin-2-yl acetate
null
null
null
InChI=1S/C24H28Cl2FNS2/c1-4-20(11-5-8-17(2)3)30-23(28-19-10-6-9-18(25)16-19)14-15-29-24-21(26)12-7-13-22(24)27/h6-7,9-10,12-17,20H,4-5,8,11H2,1-3H3/b15-14+,28-23?
AEYHAYXITKGTGK-LNQNUDOPSA-N
CCC(CCCC(C)C)SC(\C=C\SC1=C(Cl)C=CC=C1F)=NC1=CC(Cl)=CC=C1
C24H28Cl2FNS2
null
null
(2E)-3-[(2-chloro-6-fluorophenyl)sulfanyl]-N-(3-chlorophenyl)-1-[(7-methyloctan-3-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C24H26O4/c1-25-21-9-5-17(6-10-21)13-19-15-23(27-3)24(28-4)16-20(19)14-18-7-11-22(26-2)12-8-18/h5-12,15-16H,13-14H2,1-4H3
AEYHLWWIZSTDOV-UHFFFAOYSA-N
COC1=CC=C(CC2=C(CC3=CC=C(OC)C=C3)C=C(OC)C(OC)=C2)C=C1
C24H26O4
null
null
1,2-dimethoxy-4,5-bis[(4-methoxyphenyl)methyl]benzene
null
null
null
InChI=1S/C26H27FN6O2S/c1-4-20-14-18-16-28-26(31-25(18)33(20)23-6-5-7-24(30-23)36(3,34)35)29-19-8-9-21(22(27)15-19)17-10-12-32(2)13-11-17/h5-10,14-16H,4,11-13H2,1-3H3,(H,28,29,31)
AEYTTWWBDJQWRP-UHFFFAOYSA-N
CCC1=CC2=CN=C(NC3=CC(F)=C(C=C3)C3=CCN(C)CC3)N=C2N1C1=CC=CC(=N1)[S](C)(=O)=O
C26H27FN6O2S
null
null
6-ethyl-N-[3-fluoro-4-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)phenyl]-7-(6-methanesulfonylpyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
null
null
null
InChI=1S/C24H22ClF4N7O2/c1-5-7-21-30-22(25)31-35(21)19-10-16(24(27,28)29)20(11-17(19)26)38-12-15-14(13(2)3)8-6-9-18(15)36-23(37)34(4)32-33-36/h6,8-11H,2,5,7,12H2,1,3-4H3
AEYVIZYOZRHZDF-UHFFFAOYSA-N
CCCC1=NC(Cl)=NN1C1=CC(=C(OCC2=C(C=CC=C2C(C)=C)N2N=NN(C)C2=O)C=C1F)C(F)(F)F
C24H22ClF4N7O2
null
null
1-(2-{[4-(3-chloro-5-propyl-1H-1,2,4-triazol-1-yl)-5-fluoro-2-(trifluoromethyl)phenoxy]methyl}-3-(prop-1-en-2-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H20N4O4/c24-18(22-26)6-5-14-3-1-2-4-16(14)21-19(25)15-7-8-20-17(13-15)23-9-11-27-12-10-23/h1-8,13,26H,9-12H2,(H,21,25)(H,22,24)/b6-5+
AEYVSAMXUROMQB-AATRIKPKSA-N
C1COCCN1C2=NC=CC(=C2)C(=O)NC3=CC=CC=C3/C=C/C(=O)NO
C19H20N4O4
C1COCCN1C2=NC=CC(=C2)C(=O)NC3=CC=CC=C3C=CC(=O)NO
N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide
N-{2-[(1E)-2-(hydroxycarbamoyl)eth-1-en-1-yl]phenyl}-2-(morpholin-4-yl)pyridine-4-carboxamide
null
{"wo":1,"us":1}
null
InChI=1S/C20H25N5O5S2/c1-3-31-17-6-4-5-16(26)19(17)20(27)14-7-8-18(25-13-21-12-22-25)24-15(14)11-30-10-9-23-32(2,28)29/h7-8,12-13,23H,3-6,9-11H2,1-2H3
AEYWNOBUBHBYND-UHFFFAOYSA-N
CCSC1=C(C(=O)C2=C(COCCN[S](C)(=O)=O)N=C(C=C2)N2C=NC=N2)C(=O)CCC1
C20H25N5O5S2
null
null
N-[2-({3-[2-(ethylsulfanyl)-6-oxocyclohex-1-ene-1-carbonyl]-6-(1H-1,2,4-triazol-1-yl)pyridin-2-yl}methoxy)ethyl]methanesulfonamide
null
null
null
InChI=1S/C20H16O2S/c1-13-9-10-15(12-14(13)2)19(21)16-6-3-4-7-17(16)20(22)18-8-5-11-23-18/h3-12H,1-2H3
AEZCBTOMDXWCMQ-UHFFFAOYSA-N
CC1=C(C)C=C(C=C1)C(=O)C1=C(C=CC=C1)C(=O)C1=CC=CS1
C20H16O2S
CC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2C(=O)C3=CC=CS3)C
(3,4-dimethylphenyl)-[2-(thiophene-2-carbonyl)phenyl]methanone
[2-(3,4-dimethylbenzoyl)phenyl](thiophen-2-yl)methanone
{"alternativeparents":["CHEMONTID:0000369","CHEMONTID:0004297","CHEMONTID:0004210","CHEMONTID:0002017","CHEMONTID:0000321","CHEMONTID:0004144","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0000120","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework"...
null
null
InChI=1S/C17H12F2N4O3S/c1-3-11-5-4-6-13(23-14(16(18)19)7-8-22-23)15(11)26-17-20-9-12(10-21-17)27(2,24)25/h1,4-10,16H,2H3
AEZDRGYUYBGQLI-UHFFFAOYSA-N
C[S](=O)(=O)C1=CN=C(OC2=C(C=CC=C2C#C)N2N=CC=C2C(F)F)N=C1
C17H12F2N4O3S
null
null
2-{2-[5-(difluoromethyl)-1H-pyrazol-1-yl]-6-ethynylphenoxy}-5-methanesulfonylpyrimidine
null
null
null
InChI=1S/C30H29ClN2O5S2/c1-37-28-18-22(12-17-27(28)38-19-20-8-15-24(39-2)16-9-20)25-6-4-5-7-26(25)32-30(34)29(33-40(3,35)36)21-10-13-23(31)14-11-21/h4-18,29,33H,19H2,1-3H3,(H,32,34)
AEZGSGPOEFDLCQ-UHFFFAOYSA-N
COC1=C(OCC2=CC=C(SC)C=C2)C=CC(=C1)C1=C(NC(=O)C(N[S](C)(=O)=O)C2=CC=C(Cl)C=C2)C=CC=C1
C30H29ClN2O5S2
COC1=C(OCC2=CC=C(SC)C=C2)C=CC(=C1)C1=C(NC(=O)C(NS(C)(=O)=O)C2=CC=C(Cl)C=C2)C=CC=C1
null
2-(4-chlorophenyl)-2-methanesulfonamido-N-(3'-methoxy-4'-{[4-(methylsulfanyl)phenyl]methoxy}-[1,1'-biphenyl]-2-yl)acetamide
null
null
null
InChI=1S/C16H30O2S/c1-3-5-6-7-8-9-10-11-12-13-15-19-16(17)18-14-4-2/h4H,2-3,5-15H2,1H3
AEZJMQISPSQWQQ-UHFFFAOYSA-N
CCCCCCCCCCCCSC(=O)OCC=C
C16H30O2S
CCCCCCCCCCCCSC(=O)OCC=C
prop-2-enyl dodecylsulfanylformate
(dodecylsulfanyl)(prop-2-en-1-yloxy)methanone
{"alternativeParents":["CHEMONTID:0001672","CHEMONTID:0003260","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002131","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0002131","substituents":["Monothioa...
null
null
InChI=1S/C27H28N2O/c1-6-14-28-24-10-7-22(8-11-24)25-16-21(5)26(17-20(25)4)23-9-12-27(29-18-23)30-15-13-19(2)3/h1,7-13,16-18,28H,14-15H2,2-5H3
AEZMMMIILQJJFQ-UHFFFAOYSA-N
CC(C)=CCOC1=NC=C(C=C1)C1=C(C)C=C(C(C)=C1)C1=CC=C(NCC#C)C=C1
C27H28N2O
null
null
2',5'-dimethyl-4'-{6-[(3-methylbut-2-en-1-yl)oxy]pyridin-3-yl}-N-(prop-2-yn-1-yl)-[1,1'-biphenyl]-4-amine
null
null
null
InChI=1S/C17H25N3O4/c1-8-16(3,4)12-9-13(18-24-12)20-14(23-11(2)21)17(5,6)10-19(7)15(20)22/h8-9,14H,1,10H2,2-7H3
AEZORNSHYUKOTK-UHFFFAOYSA-N
CN1CC(C)(C)C(OC(C)=O)N(C2=NOC(=C2)C(C)(C)C=C)C1=O
C17H25N3O4
null
null
1,5,5-trimethyl-3-[5-(2-methylbut-3-en-2-yl)-1,2-oxazol-3-yl]-2-oxo-1,3-diazinan-4-yl acetate
null
null
null
InChI=1S/C17H9ClF5N3O2/c18-10-4-11(8-24-7-10)27-14-12(17(21,22)23)2-1-3-13(14)28-16-25-5-9(6-26-16)15(19)20/h1-8,15H
AEZRCYCFAZOWRT-UHFFFAOYSA-N
FC(F)C1=CN=C(OC2=C(OC3=CN=CC(Cl)=C3)C(=CC=C2)C(F)(F)F)N=C1
C17H9ClF5N3O2
null
null
2-{2-[(5-chloropyridin-3-yl)oxy]-3-(trifluoromethyl)phenoxy}-5-(difluoromethyl)pyrimidine
null
null
null
InChI=1S/C9H9F3N6O/c10-9(11,12)8-17-7(18-19-8)5-2-14-6(16-5)4-1-13-3-15-4/h2,4,13,15H,1,3H2,(H,14,16)
AEZREWYHDVJOQA-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NO1)C1=CN=C(N1)C1CNCN1
C9H9F3N6O
null
null
3-[2-(imidazolidin-4-yl)-1H-imidazol-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
null
null
null
InChI=1S/C17H26ClN8O8PS3/c1-5-34-16(28)21-20-13(27)14(38-17(29)22-35(32,33-3)36-4)25-10-23(2)9-24(12(25)8-26(30)31)7-11-6-19-15(18)37-11/h6,8,14H,5,7,9-10H2,1-4H3,(H,20,27)(H,21,28)(H,22,29,32)/b12-8+
AEZULUYNBFMOSW-XYOKQWHBSA-N
CCOC(=O)NNC(=O)C(SC(=O)N[P](=O)(OC)SC)N1CN(C)CN(CC2=CN=C(Cl)S2)\C1=C/[N](=O)=O
C17H26ClN8O8PS3
null
null
2-[(2E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-2-(nitromethylidene)-1,3,5-triazinan-1-yl]-N'-(ethoxycarbonyl)-2-({[methoxy(methylsulfanyl)phosphoryl]carbamoyl}sulfanyl)acetohydrazide
null
null
null
InChI=1S/C20H16Cl3N3O4/c21-15-2-1-3-16(22)19(15)12(6-18(27)30-10-11-4-5-11)13(7-24)14-8-25-9-17(20(14)23)26(28)29/h1-3,8-9,11-13H,4-6,10H2/t12-,13-/m1/s1
AEZWTBMXGHBXPP-CHWSQXEVSA-N
ClC1=CC=CC(Cl)=C1[C@H](CC(=O)OCC1CC1)[C@@H](C#N)C1=CN=CC(=C1Cl)[N](=O)=O
C20H16Cl3N3O4
null
null
cyclopropylmethyl (3R,4R)-4-(4-chloro-5-nitropyridin-3-yl)-4-cyano-3-(2,6-dichlorophenyl)butanoate
null
null
null
InChI=1S/C23H24ClN3O3/c1-15-7-5-8-16(11-15)14-30-26-22(29)20-19(13-25-27(20)23(2,3)4)21(28)17-9-6-10-18(24)12-17/h5-13H,14H2,1-4H3,(H,26,29)
AEZWZEJHLSGRDL-UHFFFAOYSA-N
CC1=CC=CC(CONC(=O)C2=C(C=NN2C(C)(C)C)C(=O)C2=CC(Cl)=CC=C2)=C1
C23H24ClN3O3
CC1=CC=CC(CONC(=O)C2=C(C=NN2C(C)(C)C)C(=O)C2=CC(Cl)=CC=C2)=C1
null
1-tert-butyl-4-(3-chlorobenzoyl)-N-[(3-methylphenyl)methoxy]-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C36H25NO/c1-3-9-26(10-4-1)28-15-19-30(20-16-28)37(31-21-17-29(18-22-31)27-11-5-2-6-12-27)32-23-24-34-33-13-7-8-14-35(33)38-36(34)25-32/h1-25H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,21D,23D,24D,25D
AFAJWKJACMJYKE-KNWYPVHHSA-N
[2H]C1=CC(=CC(=C1C2=C(C(=C(C(=C2[2H])[2H])[2H])[2H])[2H])[2H])N(C3=CC=C(C(=C3[2H])[2H])C4=C(C(=C(C(=C4[2H])[2H])[2H])[2H])[2H])C5=C(C6=C(C(=C5[2H])[2H])C7=C(C(=C(C(=C7O6)[2H])[2H])[2H])[2H])[2H]
C36H25NO
C1=CC=C(C=C1)C2=CC=C(C=C2)N(C3=CC=C(C=C3)C4=CC=CC=C4)C5=CC6=C(C=C5)C7=CC=CC=C7O6
1,2,4,6,7,8,9-heptadeuterio-N-[2,3-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-3-amine
N-[(2,2',3',4',5',6,6'-²H₇)-[1,1'-biphenyl]-4-yl]-N-[(2,2',3,3',4',5',6'-²H₇)-[1,1'-biphenyl]-4-yl](²H₇)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-amine
null
null
null
InChI=1S/C19H24N4O2S2/c1-4-14-20-19(26)22-21-15(2)16-10-12-18(13-11-16)27(24,25)23(3)17-8-6-5-7-9-17/h5-13H,4,14H2,1-3H3,(H2,20,22,26)
AFALIXPOCRDOPL-UHFFFAOYSA-N
CCCNC(=S)NN=C(C)C1=CC=C(C=C1)S(=O)(=O)N(C)C2=CC=CC=C2
C19H24N4O2S2
CCCNC(=S)NN=C(C)C1=CC=C(C=C1)S(=O)(=O)N(C)C2=CC=CC=C2
1-[1-[4-[methyl(phenyl)sulfamoyl]phenyl]ethylideneamino]-3-propylthiourea
1-[(1-{4-[methyl(phenyl)sulfamoyl]phenyl}ethylidene)amino]-3-propylthiourea
{"alternativeParents":["CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0001208","CHEMONTID:0001585","CHEMONTID:0003137","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000038","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":...
null
null
InChI=1S/C30H21Br2F4N5O3/c1-40-30(42)41(39-38-40)26-7-3-6-24(32)23(26)16-43-27-11-8-18(14-22(27)29(35)36)28(17-4-2-5-20(31)12-17)37-44-15-19-13-21(33)9-10-25(19)34/h2-14,29H,15-16H2,1H3
AFALRHQCIXOEMG-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C(=NOCC2=C(F)C=CC(F)=C2)C2=CC(Br)=CC=C2)C(F)F)C(Br)=CC=C1
C30H21Br2F4N5O3
null
null
1-[3-bromo-2-({4-[(3-bromophenyl)({[(2,5-difluorophenyl)methoxy]imino})methyl]-2-(difluoromethyl)phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C71H29F30N3/c72-62(73,74)40-14-36(15-41(26-40)63(75,76)77)32-4-8-48-49-9-5-33(37-16-42(64(78,79)80)27-43(17-37)65(81,82)83)23-55(49)103(54(48)22-32)58-12-31(30-102)13-59(61(58)60-52(70(96,97)98)2-1-3-53(60)71(99,100)101)104-56-24-34(38-18-44(66(84,85)86)28-45(19-38)67(87,88)89)6-10-50(56)51-11-7-35(25-57(51)10...
AFAMKCVDYQJIRG-UHFFFAOYSA-N
C1=CC(=C(C(=C1)C(F)(F)F)C2=C(C=C(C=C2N3C4=C(C=CC(=C4)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)C6=C3C=C(C=C6)C7=CC(=CC(=C7)C(F)(F)F)C(F)(F)F)C#N)N8C9=C(C=CC(=C9)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=C8C=C(C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(F)(F)F
C71H29F30N3
C1=CC(=C(C(=C1)C(F)(F)F)C2=C(C=C(C=C2N3C4=C(C=CC(=C4)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)C6=C3C=C(C=C6)C7=CC(=CC(=C7)C(F)(F)F)C(F)(F)F)C#N)N8C9=C(C=CC(=C9)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=C8C=C(C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(F)(F)F
3,5-bis[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
2,6-bis({2,7-bis[3,5-bis(trifluoromethyl)phenyl]-9H-carbazol-9-yl})-2',6'-bis(trifluoromethyl)-[1,1'-biphenyl]-4-carbonitrile
null
null
null
InChI=1S/C24H26O3/c1-5-14-10-12(2)9-13(3)18(14)20-22(25)19-17-11-16(15-7-6-8-15)24(4,27-17)21(19)23(20)26/h5,9-11,15,17,19,21,26H,1,6-8H2,2-4H3
AFAPWXNLOQYRLP-UHFFFAOYSA-N
CC1=CC(C=C)=C(C2=C(O)C3C(C4OC3(C)C(=C4)C3CCC3)C2=O)C(C)=C1
C24H26O3
null
null
8-cyclobutyl-4-(2-ethenyl-4,6-dimethylphenyl)-5-hydroxy-7-methyl-10-oxatricyclo[5.2.1.0²,⁶]deca-4,8-dien-3-one
null
null
null
InChI=1S/C9H12ClN3O/c10-8-3-4-9(13-12-8)14-7-2-1-5-11-6-7/h3-4,7,11H,1-2,5-6H2/t7-/m1/s1
AFAQCDVDGPIHIZ-SSDOTTSWSA-N
ClC1=CC=C(O[C@@H]2CCCNC2)N=N1
C9H12ClN3O
C1CC(CNC1)OC2=NN=C(C=C2)Cl
3-chloro-6-[(3R)-piperidin-3-yl]oxypyridazine
3-chloro-6-[(3R)-piperidin-3-yloxy]pyridazine
{"alternativeParents":["CHEMONTID:0000074","CHEMONTID:0000195","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000128","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ...
null
null
InChI=1S/C25H27ClN2O6/c1-24(2)19(30)17(20(31)25(3,4)23(24)33)18(29)16-13-27-21(14-7-9-15(26)10-8-14)28(22(16)32)11-6-12-34-5/h7-10,13,30H,6,11-12H2,1-5H3
AFAQLVWFTLVWOB-UHFFFAOYSA-N
COCCCN1C(=O)C(=CN=C1C1=CC=C(Cl)C=C1)C(=O)C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O
C25H27ClN2O6
null
null
4-[2-(4-chlorophenyl)-1-(3-methoxypropyl)-6-oxo-1,6-dihydropyrimidine-5-carbonyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
null
null
null
InChI=1S/C26H29NO2/c28-24(22-7-3-5-19-4-1-2-6-21(19)22)23(20-8-9-20)25(29)27-26-13-16-10-17(14-26)12-18(11-16)15-26/h1-7,16-18,20,23H,8-15H2,(H,27,29)
AFAWCIZQKIKSTE-UHFFFAOYSA-N
O=C(NC12CC3CC(CC(C3)C1)C2)C(C1CC1)C(=O)C1=CC=CC2=C1C=CC=C2
C26H29NO2
null
null
N-(adamantan-1-yl)-2-cyclopropyl-3-(naphthalen-1-yl)-3-oxopropanamide
null
null
null
InChI=1S/C27H32F2N4O2S/c28-15-20(16-29)35-27-32-24-17-33(14-11-25(24)36-27)13-10-18-6-8-19(9-7-18)31-26(34)22-3-1-5-23-21(22)4-2-12-30-23/h1-5,12,18-20H,6-11,13-17H2,(H,31,34)/t18-,19-
AFAXQGQQIBPSBT-WGSAOQKQSA-N
FCC(CF)OC1=NC2=C(CCN(CC[C@H]3CC[C@@H](CC3)NC(=O)C3=CC=CC4=C3C=CC=N4)C2)S1
C27H32F2N4O2S
null
null
N-[(1r,4r)-4-(2-{2-[(1,3-difluoropropan-2-yl)oxy]-4H,5H,6H,7H-[1,3]thiazolo[4,5-c]pyridin-5-yl}ethyl)cyclohexyl]quinoline-5-carboxamide
null
null
null
InChI=1S/C13H19F3N2O3/c1-7(2)8(6-17)9(10(19)21-12(3,4)5)18-11(20)13(14,15)16/h7-9H,1-5H3,(H,18,20)/t8-,9+/m1/s1
AFBAKMGBLHETNR-BRJQIKQISA-N
CC(C)[C@@H](C#N)[C@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C
C13H19F3N2O3
CC(C)C(C#N)C(NC(=O)C(F)(F)F)C(=O)OC(C)(C)C
tert-butyl (2S,3R)-3-cyano-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
tert-butyl (2S,3R)-3-cyano-4-methyl-2-(2,2,2-trifluoroacetamido)pentanoate
null
null
null
InChI=1S/C9H7N3O2S2/c13-6-3-1-5(2-4-6)11-12-8-7(14)10-9(15)16-8/h1-4,8,13H,(H,10,14,15)
AFBIUANQEHIRSH-UHFFFAOYSA-N
OC1=CC=C(C=C1)N=NC1SC(=S)NC1=O
C9H7N3O2S2
null
null
5-[2-(4-hydroxyphenyl)diazen-1-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
null
null
null
InChI=1S/C29H32FN3O3/c1-21-9-6-7-14-26(21)28(29(35)31-23-15-17-36-18-16-23)33(25-13-8-10-22(30)19-25)27(34)20-32(2)24-11-4-3-5-12-24/h3-14,19,23,28H,15-18,20H2,1-2H3,(H,31,35)
AFBLAZJSLTZVLQ-UHFFFAOYSA-N
CC1=CC=CC=C1C(C(=O)NC2CCOCC2)N(C3=CC(=CC=C3)F)C(=O)CN(C)C4=CC=CC=C4
C29H32FN3O3
CC1=CC=CC=C1C(C(=O)NC2CCOCC2)N(C3=CC(=CC=C3)F)C(=O)CN(C)C4=CC=CC=C4
2-(3-fluoro-N-[2-(N-methylanilino)acetyl]anilino)-2-(2-methylphenyl)-N-(oxan-4-yl)acetamide
2-[N-(3-fluorophenyl)-2-[methyl(phenyl)amino]acetamido]-2-(2-methylphenyl)-N-(oxan-4-yl)acetamide
{"intermediateNodes":["CHEMONTID:0000347"],"alternativeParents":["CHEMONTID:0002363","CHEMONTID:0000285","CHEMONTID:0000284","CHEMONTID:0003901","CHEMONTID:0001091","CHEMONTID:0001100","CHEMONTID:0002012","CHEMONTID:0001031","CHEMONTID:0001664","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0001...
{"us":2}
null
InChI=1S/C24H20N2O/c1-3-16-15-21-25(2)20-14-13-17-9-7-8-12-19(17)23(20)26(21)22(16)24(27)18-10-5-4-6-11-18/h4-15H,3H2,1-2H3
AFBMFYXJTGCEPV-UHFFFAOYSA-N
CCC1=C(N2C(=C1)N(C)C1=C2C2=CC=CC=C2C=C1)C(=O)C1=CC=CC=C1
C24H20N2O
null
null
15-benzoyl-14-ethyl-11-methyl-11,16-diazatetracyclo[8.6.0.0²,⁷.0¹²,¹⁶]hexadeca-1(10),2,4,6,8,12,14-heptaene
null
null
null
InChI=1S/C22H20BrF2N3O3/c1-3-27(4-2)18-13-16(26-28(21(18)29)17-7-5-6-15(23)12-17)10-14-8-9-19-20(11-14)31-22(24,25)30-19/h5-9,11-13H,3-4,10H2,1-2H3
AFBNBWXGSMVNOI-UHFFFAOYSA-N
CCN(CC)C1=CC(CC2=CC=C3OC(F)(F)OC3=C2)=NN(C2=CC(Br)=CC=C2)C1=O
C22H20BrF2N3O3
null
null
2-(3-bromophenyl)-4-(diethylamino)-6-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C47H44F2N10O5S/c1-23-16-27(17-24(2)38(23)48)59-41(57-14-13-56(45(57)62)35-9-8-33-29(39(35)49)22-50-55(33)5)37-32(53-59)18-26-6-7-34(37)58(26)42(60)28-19-31-36(65-40(51-31)25-10-15-63-46(3,4)21-25)20-30(28)47(11-12-47)43-52-44(61)64-54-43/h8-9,13-14,16-17,19-20,22,25-26,34H,6-7,10-12,15,18,21H2,1-5H3,(H,52,54,6...
AFBOKADJEVYUKJ-DRQNWWNUSA-N
CC1=CC(=CC(=C1F)C)N2C(=C3[C@@H]4CC[C@@H](N4C(=O)C5=CC6=C(C=C5C7(CC7)C8=NOC(=O)N8)SC(=N6)C9CCOC(C9)(C)C)CC3=N2)N1C=CN(C1=O)C1=C(C2=C(C=C1)N(N=C2)C)F
C47H44F2N10O5S
CC1=CC(=CC(=C1F)C)N2C(=C3C4CCC(N4C(=O)C5=CC6=C(C=C5C7(CC7)C8=NOC(=O)N8)SC(=N6)C9CCOC(C9)(C)C)CC3=N2)N1C=CN(C1=O)C1=C(C2=C(C=C1)N(N=C2)C)F
3-[1-[2-(2,2-dimethyloxan-4-yl)-5-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]-1,3-benzothiazol-6-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one
3-{1-[2-(2,2-dimethyloxan-4-yl)-5-[(1S,8R)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.0²,⁶]undeca-2,5-diene-11-carbonyl]-1,3-benzothiazol-6-yl]cyclopropyl}-4,5-dihydro-1,2,4-oxadiazol-5-one
null
null
null
InChI=1S/C19H20Br2N4O2S/c1-4-12-7-9-13(10-8-12)17(26)24(5-2)16-18(28(27)6-3)25-11-14(20)15(21)22-19(25)23-16/h7-11H,4-6H2,1-3H3
AFBTYWFLWVAMIO-UHFFFAOYSA-N
CCN(C(=O)C1=CC=C(CC)C=C1)C1=C(N2C=C(Br)C(Br)=NC2=N1)[S](=O)CC
C19H20Br2N4O2S
null
null
N-[6,7-dibromo-3-(ethanesulfinyl)imidazo[1,2-a]pyrimidin-2-yl]-N,4-diethylbenzamide
null
null
null
InChI=1S/C11H8BrCl2N3O3/c12-11-15-10(17(19)20)5-16(11)4-9(18)7-2-1-6(13)3-8(7)14/h1-3,5,9,18H,4H2
AFCBAEYVYZLCQC-UHFFFAOYSA-N
OC(CN1C=C(N=C1Br)[N](=O)=O)C1=C(Cl)C=C(Cl)C=C1
C11H8BrCl2N3O3
O=[N+]([O-])c1cn(CC(O)c2ccc(Cl)cc2Cl)c(Br)n1
2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dichlorophenyl)ethanol
2-(2-bromo-4-nitro-1H-imidazol-1-yl)-1-(2,4-dichlorophenyl)ethan-1-ol
{"alternativeParents":["CHEMONTID:0002629","CHEMONTID:0002564","CHEMONTID:0004612","CHEMONTID:0001030","CHEMONTID:0003886","CHEMONTID:0002311","CHEMONTID:0001029","CHEMONTID:0004144","CHEMONTID:0001661","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0001508","CHEMONTID:0004150","CHEMONTID:0003610","CHEMONTID:000307...
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