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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/C53H59N3O9/c1-8-29-62-50(60)47(32-34-17-23-37(57)24-18-34)55-48(58)45(30-35-19-25-38(26-20-35)64-52(2,3)4)54-49(59)46(31-36-21-27-39(28-22-36)65-53(5,6)7)56-51(61)63-33-44-42-15-11-9-13-40(42)41-14-10-12-16-43(41)44/h8-28,44-47,57H,1,29-33H2,2-7H3,(H,54,59)(H,55,58)(H,56,61)/t45-,46?,47-/m0/s1
AZPOELGXRWTCBV-CRUJJEGBSA-N
CC(C)(C)OC1=CC=C(CC(NC(=O)OCC2C3=CC=CC=C3C3=CC=CC=C23)C(=O)N[C@@H](CC2=CC=C(OC(C)(C)C)C=C2)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)OCC=C)C=C1
C53H59N3O9
CC(C)(C)OC1=CC=C(CC(NC(=O)OCC2C3=CC=CC=C3C3=CC=CC=C23)C(=O)NC(CC2=CC=C(OC(C)(C)C)C=C2)C(=O)NC(CC2=CC=C(O)C=C2)C(=O)OCC=C)C=C1
null
prop-2-en-1-yl (2S)-2-[(2S)-3-[4-(tert-butoxy)phenyl]-2-{3-[4-(tert-butoxy)phenyl]-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanamido}propanamido]-3-(4-hydroxyphenyl)propanoate
null
null
null
InChI=1S/C23H25FN8O/c24-20-17(4-3-5-19(20)33-11-10-32-8-1-2-9-32)13-26-23-29-21(28-22(25)30-23)15-6-7-16-14-27-31-18(16)12-15/h3-7,12,14H,1-2,8-11,13H2,(H,27,31)(H3,25,26,28,29,30)
AZPSZSQRXWRYIA-UHFFFAOYSA-N
C1CCN(C1)CCOC2=CC=CC(=C2F)CNC3=NC(=NC(=N3)N)C4=CC5=C(C=C4)C=NN5
C23H25FN8O
C1CCN(C1)CCOC2=CC=CC(=C2F)CNC3=NC(=NC(=N3)N)C4=CC5=C(C=C4)C=NN5
2-N-[[2-fluoro-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine
N2-({2-fluoro-3-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)-6-(1H-indazol-6-yl)-1,3,5-triazine-2,4-diamine
null
null
null
InChI=1S/C17H31N3O8SSi/c1-17(2,3)30(6,7)28-13-11(10-26-19-29(5,23)24)27-15(14(13)25-4)20-9-8-12(21)18-16(20)22/h8-9,11,13-15,19H,10H2,1-7H3,(H,18,21,22)/t11-,13-,14-,15-/m1/s1
AZPUDERXTGXFON-NMFUWQPSSA-N
CO[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CON[S](C)(=O)=O)O[C@H]1N1C=CC(=O)NC1=O
C17H31N3O8SSi
null
null
N-{[(2R,3R,4R,5R)-3-[(tert-butyldimethylsilyl)oxy]-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy}methanesulfonamide
null
null
null
InChI=1S/C120H200N16.Co/c1-9-17-25-33-41-49-57-65-73-81-89-97-98(90-82-74-66-58-50-42-34-26-18-10-2)122-106-105(121-97)113-129-114(106)134-116-109-110(126-102(94-86-78-70-62-54-46-38-30-22-14-6)101(125-109)93-85-77-69-61-53-45-37-29-21-13-5)118(131-116)136-120-112-111(127-103(95-87-79-71-63-55-47-39-31-23-15-7)104(128-...
AZPULEFLWBFXJJ-UHFFFAOYSA-N
CCCCCCCCCCCCC1=NC2=C3N=C4C5=NC(CCCCCCCCCCCC)=C(CCCCCCCCCCCC)N=C5C5=[N]4[Co++]46[N-]7C(=N5)C5=NC(CCCCCCCCCCCC)=C(CCCCCCCCCCCC)N=C5C7=NC5=[N]4C(=NC([N-]36)=C2N=C1CCCCCCCCCCCC)C1=NC(CCCCCCCCCCCC)=C(CCCCCCCCCCCC)N=C51
C120H200CoN16
null
null
null
null
null
null
InChI=1S/C20H19N7O4/c1-30-10-12-6-15(20(29)24-18-5-2-11(9-23-18)16(28)8-21)27(25-12)13-3-4-17-14(7-13)19(22)26-31-17/h2-7,9H,8,10,21H2,1H3,(H2,22,26)(H,23,24,29)
AZQKFGPRSTZMRY-UHFFFAOYSA-N
COCC1=NN(C(=C1)C(=O)NC1=CC=C(C=N1)C(=O)CN)C1=CC=C2ON=C(N)C2=C1
C20H19N7O4
null
null
1-(3-amino-1,2-benzoxazol-5-yl)-N-[5-(2-aminoacetyl)pyridin-2-yl]-3-(methoxymethyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C7H13FN2O3.ClH/c8-4-7(10,6(12)13)2-1-5(11)3-9;/h1-4,9-10H2,(H,12,13);1H
AZQLPZOWZREYAJ-UHFFFAOYSA-N
Cl.NCC(=O)CCC(N)(CF)C(O)=O
C7H14ClFN2O3
null
null
2,6-diamino-2-(fluoromethyl)-5-oxohexanoic acid hydrochloride
null
null
null
InChI=1S/C12H18N2O2.ClH/c1-9(2)11(13)12(15)14-16-8-10-6-4-3-5-7-10;/h3-7,9,11H,8,13H2,1-2H3,(H,14,15);1H/t11-;/m0./s1
AZQLQEMDVKYJEC-MERQFXBCSA-N
CC(C)[C@@H](C(=O)NOCC1=CC=CC=C1)N.Cl
C12H19ClN2O2
CC(C)C(C(=O)NOCC1=CC=CC=C1)N.Cl
(2S)-2-amino-3-methyl-N-phenylmethoxybutanamide;hydrochloride
(2S)-2-amino-N-(benzyloxy)-3-methylbutanamide hydrochloride
null
null
null
InChI=1S/C33H39N3O5S.ClH/c1-23-10-15-28-30(22-23)42-32(25-11-13-26(39-3)14-12-25)31(41-24(2)37)33(38)36(28)17-7-16-34-18-20-35(21-19-34)27-8-5-6-9-29(27)40-4;/h5-6,8-15,22,31-32H,7,16-21H2,1-4H3;1H/t31-,32+;/m1./s1
AZQLXQJBXSKKML-QMDRZIQZSA-N
Cl.COC1=CC=C(C=C1)[C@@H]1SC2=CC(C)=CC=C2N(CCCN2CCN(CC2)C2=C(OC)C=CC=C2)C(=O)[C@@H]1OC(C)=O
C33H40ClN3O5S
null
null
(2S,3S)-2-(4-methoxyphenyl)-5-{3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl}-8-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate hydrochloride
null
null
null
InChI=1S/C14H11F5N4O4/c1-20-10(24)11(23-25-2)26-8-5-3-4-7(6-8)9-21-12(27-22-9)13(15,16)14(17,18)19/h3-6H,1-2H3,(H,20,24)
AZQPGLLIDWRLIY-UHFFFAOYSA-N
CNC(=O)C(OC1=CC=CC(=C1)C1=NOC(=N1)C(F)(F)C(F)(F)F)=NOC
C14H11F5N4O4
CNC(=O)C(OC1=CC=CC(=C1)C1=NOC(=N1)C(F)(F)C(F)(F)F)=NOC
null
3-[5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-oxadiazol-3-yl]phenyl N-methoxy-1-(methylcarbamoyl)methanimidate
null
null
null
InChI=1S/C27H32F5NOS2/c1-4-6-7-8-13-21(5-2)36-25(33-23-15-9-10-16-24(23)34-3)17-18-35-22-14-11-12-20(19-22)26(28,29)27(30,31)32/h9-12,14-19,21H,4-8,13H2,1-3H3/b18-17+,33-25?
AZQPITCTFHKYKV-HRHRSAOMSA-N
CCCCCCC(CC)SC(\C=C\SC1=CC(=CC=C1)C(F)(F)C(F)(F)F)=NC1=C(OC)C=CC=C1
C27H32F5NOS2
null
null
(2E)-N-(2-methoxyphenyl)-1-(nonan-3-ylsulfanyl)-3-{[3-(1,1,2,2,2-pentafluoroethyl)phenyl]sulfanyl}prop-2-en-1-imine
null
null
null
InChI=1S/C48H76N2O10/c1-31(2)12-11-13-32(3)37-18-19-38-36-17-16-34-28-35(20-22-47(34,4)39(36)21-23-48(37,38)5)59-45(55)49-24-9-10-25-50(46(56)58-30-33-14-7-6-8-15-33)26-27-57-44-43(54)42(53)41(52)40(29-51)60-44/h6-8,14-16,31-32,35-44,51-54H,9-13,17-30H2,1-5H3,(H,49,55)/t32-,35+,36+,37-,38+,39+,40-,41-,42+,43+,44+,47+,4...
AZQSHMARJLRJET-VRYSFXKFSA-N
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)NCCCCN(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)OCC1=CC=CC=C1)[C@H](C)CCCC(C)C
C48H76N2O10
[H]C1(CCC2([H])C3([H])CC=C4CC(CCC4(C)C3([H])CCC12C)OC(=O)NCCCCN(CCOC1OC(CO)C(O)C(O)C1O)C(=O)OCC1=CC=CC=C1)C(C)CCCC(C)C
null
(1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl N-(4-{[(benzyloxy)carbonyl](2-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)amino}butyl)carbamate
null
null
null
InChI=1S/C35H60N16O9/c36-9-2-1-5-21(31(56)47-20(29(39)55)6-3-10-43-35(40)41)48-32(57)22-7-4-12-50(22)24(52)15-42-11-14-49(13-8-19(37)34(58)59)16-23-26(53)27(54)33(60-23)51-18-46-25-28(38)44-17-45-30(25)51/h17-23,26-27,33,42,53-54H,1-16,36-37H2,(H2,39,55)(H,47,56)(H,48,57)(H,58,59)(H2,38,44,45)(H4,40,41,43)/t19-,20-,21-...
AZQSMFNLYJBACK-XOGWAYFISA-N
C1C[C@H](N(C1)C(=O)CNCCN(CC[C@@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N
C35H60N16O9
N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
(2S)-2-amino-4-[2-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]ethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]butanoic acid
(2S)-2-amino-4-{[2-({2-[(2S)-2-{[(1S)-5-amino-1-{[(1S)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}pentyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}amino)ethyl]({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl})amino}butanoic acid
null
null
null
InChI=1S/C23H17Cl2IN4O3/c1-5-14-7-6-8-19(30-23(31)29(4)27-28-30)16(14)11-32-20-10-17(24)15(9-18(20)25)21-12(2)22(26)33-13(21)3/h1,6-10H,11H2,2-4H3
AZQUYMMIIRMFSW-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C3=C(C)OC(I)=C3C)C(Cl)=C2)C(=CC=C1)C#C
C23H17Cl2IN4O3
null
null
1-(2-{[2,5-dichloro-4-(5-iodo-2,4-dimethylfuran-3-yl)phenoxy]methyl}-3-ethynylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C31H39ClN2O8/c1-3-4-11-33(31(38)42-16-10-32)12-13-34-20-25(22-6-5-21-9-15-40-26(21)18-22)28(30(36)37)29(34)24-8-7-23(39-2)19-27(24)41-17-14-35/h5-9,15,18-19,25,28-29,35H,3-4,10-14,16-17,20H2,1-2H3,(H,36,37)/t25-,28-,29+/m1/s1
AZQVRHZQFUNMTF-ZJGIAAPESA-N
CCCCN(CCN1C[C@@H]([C@H]([C@@H]1C1=C(OCCO)C=C(OC)C=C1)C(O)=O)C1=CC=C2C=COC2=C1)C(=O)OCCCl
C31H39ClN2O8
null
null
(2R,3R,4S)-4-(1-benzofuran-6-yl)-1-(2-{butyl[(2-chloroethoxy)carbonyl]amino}ethyl)-2-[2-(2-hydroxyethoxy)-4-methoxyphenyl]pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C9H6N3.BF4/c10-12-9-5-7-3-1-2-4-8(7)6-11-9;2-1(3,4)5/h1-6H;/q+1;-1
AZQXANATSULUAL-UHFFFAOYSA-N
[F-][B+3]([F-])([F-])[F-].N#[N+]C1=CC2=C(C=CC=C2)C=N1
C9H6BF4N3
null
null
[tris(λ²-fluoranidyl)-λ¹-boranetriiumyl]-λ²-fluoranide; isoquinoline-3-diazonium
null
null
null
InChI=1S/C14H14BrFN2O3S/c1-4-22(21)13-9(16)6-5-8(11(13)15)12(19)10-7(2)17-18(3)14(10)20/h5-6,20H,4H2,1-3H3
AZQYALAAHUVPTR-UHFFFAOYSA-N
CC[S](=O)C1=C(F)C=CC(C(=O)C2=C(O)N(C)N=C2C)=C1Br
C14H14BrFN2O3S
null
null
4-[2-bromo-3-(ethanesulfinyl)-4-fluorobenzoyl]-1,3-dimethyl-1H-pyrazol-5-ol
null
null
null
InChI=1S/C25H18Cl3N3O2S/c26-18-6-7-23(27)21(11-18)20(22(14-30)17-10-16(13-29)25(28)31-15-17)12-24(32)33-8-9-34-19-4-2-1-3-5-19/h1-7,10-11,15,20,22H,8-9,12H2/t20-,22+/m0/s1
AZRCBPQLQBGUSJ-RBBKRZOGSA-N
ClC1=CC([C@H](CC(=O)OCCSC2=CC=CC=C2)[C@H](C#N)C2=CN=C(Cl)C(=C2)C#N)=C(Cl)C=C1
C25H18Cl3N3O2S
null
null
2-(phenylsulfanyl)ethyl (3R,4S)-4-(6-chloro-5-cyanopyridin-3-yl)-4-cyano-3-(2,5-dichlorophenyl)butanoate
null
null
null
InChI=1S/C13H10FNO2/c1-15-11(3-2-4-12(15)16)13(17)9-5-7-10(14)8-6-9/h2-8H,1H3
AZRCDEGPYRKENU-UHFFFAOYSA-N
CN1C(=O)C=CC=C1C(=O)C1=CC=C(F)C=C1
C13H10FNO2
null
null
6-(4-fluorobenzoyl)-1-methyl-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C17H20FN3O4S/c1-17(2,3)25-16(22)20-8-11-9-21(19-14(11)10-20)15-6-5-12(7-13(15)18)26(4,23)24/h5-7,9H,8,10H2,1-4H3
AZRFGPOULKXAFK-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CC2=CN(N=C2C1)C1=C(F)C=C(C=C1)[S](C)(=O)=O
C17H20FN3O4S
CC(C)(C)OC(=O)N1CC2=CN(N=C2C1)C3=C(C=C(C=C3)S(=O)(=O)C)F
tert-butyl 2-(2-fluoro-4-methylsulfonylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
tert-butyl 2-(2-fluoro-4-methanesulfonylphenyl)-2H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxylate
{"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0002128","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0000505","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
null
null
InChI=1S/C22H18ClN5OS/c23-17-10-15-12-29-11-14-2-1-3-16(18(14)15)19(17)20-26-21(24)28-22(27-20)30-9-6-13-4-7-25-8-5-13/h1-5,7-8,10H,6,9,11-12H2,(H2,24,26,27,28)
AZRGZCIFFHPWIR-UHFFFAOYSA-N
C1C2=C3C(=CC(=C(C3=CC=C2)C4=NC(=NC(=N4)SCCC5=CC=NC=C5)N)Cl)CO1
C22H18ClN5OS
C1C2=C3C(=CC(=C(C3=CC=C2)C4=NC(=NC(=N4)SCCC5=CC=NC=C5)N)Cl)CO1
4-(7-chloro-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-8-yl)-6-(2-pyridin-4-ylethylsulfanyl)-1,3,5-triazin-2-amine
4-{7-chloro-3-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,7,9(13),10-pentaen-8-yl}-6-{[2-(pyridin-4-yl)ethyl]sulfanyl}-1,3,5-triazin-2-amine
null
{"jp":1,"ep":3,"ca":1,"us":2}
null
InChI=1S/C18H13F2IN4O2S/c1-2-28(27)18-15(23-13-4-3-11(21)9-25(13)18)12-8-22-14-7-10(16(19)20)5-6-24(14)17(12)26/h3-9,16H,2H2,1H3
AZROFUXSVWUVBB-UHFFFAOYSA-N
CC[S](=O)C1=C(N=C2C=CC(I)=CN12)C1=CN=C2C=C(C=CN2C1=O)C(F)F
C18H13F2IN4O2S
null
null
8-(difluoromethyl)-3-[3-(ethanesulfinyl)-6-iodoimidazo[1,2-a]pyridin-2-yl]-4H-pyrido[1,2-a]pyrimidin-4-one
null
null
null
InChI=1S/C44H79N15O15/c1-20(2)18-28(57-37(68)27(13-15-31(63)64)55-36(67)26(12-14-30(61)62)56-40(71)29(19-60)58-41(72)32(45)21(3)4)39(70)52-23(7)34(65)53-24(10-8-16-50-43(46)47)35(66)54-25(11-9-17-51-44(48)49)38(69)59-33(22(5)6)42(73)74/h20-29,32-33,60H,8-19,45H2,1-7H3,(H,52,70)(H,53,65)(H,54,66)(H,55,67)(H,56,71)(H,57,...
AZRPXEQHRJMCAW-DQZCNBMVSA-N
CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(O)=O
C44H79N15O15
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-hydroxypropanamido]-4-carboxybutanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C22H16F6N6O2S2/c1-3-5-12-6-4-7-16(34-20(35)33(2)31-32-34)13(12)10-36-19-30-15(11-37-19)14-8-9-17(38-22(26,27)28)18(29-14)21(23,24)25/h3-9,11H,10H2,1-2H3
AZRQKWDWLFVYBS-UHFFFAOYSA-N
CC=CC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(=CS1)C1=CC=C(SC(F)(F)F)C(=N1)C(F)(F)F
C22H16F6N6O2S2
null
null
1-methyl-4-[3-(prop-1-en-1-yl)-2-[({4-[6-(trifluoromethyl)-5-[(trifluoromethyl)sulfanyl]pyridin-2-yl]-1,3-thiazol-2-yl}oxy)methyl]phenyl]-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H13N3O2/c20-15(11-4-3-7-17-8-11)10-19-16(21)13-9-18-14-6-2-1-5-12(13)14/h1-9,18H,10H2,(H,19,21)
AZRYAZKAGNADQG-UHFFFAOYSA-N
O=C(NCC(=O)C1=CN=CC=C1)C1=CNC2=CC=CC=C12
C16H13N3O2
null
null
N-[2-oxo-2-(pyridin-3-yl)ethyl]-1H-indole-3-carboxamide
null
null
null
InChI=1S/2C7H12O2.C5H7O2.C3H7.Sn/c2*8-7(9)6-4-2-1-3-5-6;1-4(6)3-5(2)7;1-3-2;/h2*6H,1-5H2,(H,8,9);3H,1-2H3;3H,1-2H3;/q;;2*-1;+4/p-2
AZRYBDHIMXRFMY-UHFFFAOYSA-L
C[CH-](C)[Sn+4]1([O-]C(=O)C2CCCCC2)([O-]C(=O)C2CCCCC2)[O]=C(C)[CH-]C(C)=[O]1 |c:29,t:24,(3.23,.18,;4.46,.89,;5.76,.14,;4.46,3.73,;6.92,2.31,;8.15,3.02,;8.15,4.44,;9.38,2.31,;9.38,.77,;10.72,,;12.05,.77,;12.05,2.31,;10.72,3.08,;6.92,5.15,;6.92,6.57,;5.69,7.28,;8.15,7.28,;8.15,8.82,;9.49,9.59,;10.82,8.82,;10.82,7.28,;9.4...
C22H36O6Sn
C[CH-](C)[Sn+4]1([O-]C(=O)C2CCCCC2)([O-]C(=O)C2CCCCC2)[O]=C(C)[CH-]C(C)=[O]1
null
O'2,O2-dicyclohexanecarbonyl-4,6-dimethyl-2-(propan-2-uid-2-yl)-2,5-dihydro-1λ³,3λ³,2-dioxastannine-2,2,2,2-tetrakis(ylium)-5-ide-2,2-bis(olate)
null
null
null
InChI=1S/C39H58F2N6O8/c1-37(2,3)31(45-36(54)55-38(4,5)6)35(53)47-21-23-18-39(7,8)19-24(23)29(47)32(50)43-25(16-17-26(40)41)30(49)33(51)42-20-27(48)44-28(34(52)46(9)10)22-14-12-11-13-15-22/h11-15,23-26,28-29,31H,16-21H2,1-10H3,(H,42,51)(H,43,50)(H,44,48)(H,45,54)/t23-,24-,25?,28-,29-,31+/m0/s1
AZSBSQINQXPKEA-WAZBAABISA-N
CN(C)C(=O)[C@@H](N=C(O)CNC(=O)C(=O)C(CCC(F)F)N=C(O)[C@@H]1[C@H]2CC(C)(C)C[C@H]2CN1C(=O)[C@@H](N=C(O)OC(C)(C)C)C(C)(C)C)C1=CC=CC=C1
C39H58F2N6O8
CC1(CC2CN(C(C2C1)C(=O)NC(CCC(F)F)C(=O)C(=O)NCC(=O)NC(C3=CC=CC=C3)C(=O)N(C)C)C(=O)C(C(C)(C)C)NC(=O)OC(C)(C)C)C
tert-butyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6-difluoro-1,2-dioxohexan-3-yl]carbamoyl]-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
null
null
{"us":8}
null
InChI=1S/C16H30N4O9S4/c1-11(2)25-9-14(29-33(24)20(6)16(22)28-18-13(4)31-8)10-26-32(23)19(5)15(21)27-17-12(3)30-7/h11,14H,9-10H2,1-8H3
AZSFWXKSXYFXPB-UHFFFAOYSA-N
CC(C)OCC(COS(=O)N(C)C(=O)ON=C(C)SC)OS(=O)N(C)C(=O)ON=C(C)SC
C16H30N4O9S4
CC(C)OCC(COS(=O)N(C)C(=O)ON=C(C)SC)OS(=O)N(C)C(=O)ON=C(C)SC
methyl N-[methyl-[2-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylsulfinamoyl]oxy-3-propan-2-yloxypropoxy]sulfinylcarbamoyl]oxyethanimidothioate
[1-(methylsulfanyl)ethylidene]amino N-methyl-N-[({1-[(3-methyl-6-oxo-5-oxa-2-thia-4,7-diazaoct-3-ene-7-sulfinyl)oxy]-3-(propan-2-yloxy)propan-2-yl}oxy)sulfinyl]carbamate
{"alternativeParents":["CHEMONTID:0003260","CHEMONTID:0001167","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002391","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0002391","subst...
null
null
InChI=1S/C19H26Cl2N4O/c1-6-7-12(2)15-16(19(21)24-23-18(15)20)17-13(3)10-14(11-22-17)26-9-8-25(4)5/h10-12H,6-9H2,1-5H3/t12-/m1/s1
AZSLWMMDCAVWGE-GFCCVEGCSA-N
CCC[C@@H](C)C1=C(Cl)N=NC(Cl)=C1C1=C(C)C=C(OCCN(C)C)C=N1
C19H26Cl2N4O
null
null
{2-[(6-{3,6-dichloro-5-[(2R)-pentan-2-yl]pyridazin-4-yl}-5-methylpyridin-3-yl)oxy]ethyl}dimethylamine
null
null
null
InChI=1S/C13H10F5N3S/c1-7-3-19-6-9(22-2)10(7)12(14,15)8-4-20-11(21-5-8)13(16,17)18/h3-6H,1-2H3
AZSSKGQBOXCIJG-UHFFFAOYSA-N
CSC1=CN=CC(C)=C1C(F)(F)C1=CN=C(N=C1)C(F)(F)F
C13H10F5N3S
null
null
5-{difluoro[3-methyl-5-(methylsulfanyl)pyridin-4-yl]methyl}-2-(trifluoromethyl)pyrimidine
null
null
null
InChI=1S/C25H38N2O2/c1-5-18(2)12-10-8-6-7-9-11-13-22-19(3)27-20(4)24(21-14-15-21)25(22)29-23(28)16-17-26/h18,21H,5-16H2,1-4H3
AZSSUCAPYKSQAP-UHFFFAOYSA-N
CCC(C)CCCCCCCCC1=C(OC(=O)CC#N)C(C2CC2)=C(C)N=C1C
C25H38N2O2
null
null
3-cyclopropyl-2,6-dimethyl-5-(9-methylundecyl)pyridin-4-yl 2-cyanoacetate
null
null
null
InChI=1S/C27H27N7O2/c1-16(2)26-20(22-12-8-17(3)23(14-28)29-22)11-13-25(30-26)36-15-21-19(18-9-10-18)6-5-7-24(21)34-27(35)33(4)31-32-34/h5-8,11-13,16,18H,9-10,15H2,1-4H3
AZSVREFJVMBEII-UHFFFAOYSA-N
CC(C)C1=NC(OCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)=CC=C1C1=CC=C(C)C(=N1)C#N
C27H27N7O2
null
null
6'-{[2-cyclopropyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-5-methyl-2'-(propan-2-yl)-[2,3'-bipyridine]-6-carbonitrile
null
null
null
InChI=1S/C33H36O6Si/c1-33(2,3)40(25-14-6-4-7-15-25,26-16-8-5-9-17-26)39-32-29(35)28(34)30-27(37-32)21-36-31(38-30)24-19-18-22-12-10-11-13-23(22)20-24/h4-20,27-32,34-35H,21H2,1-3H3/t27-,28-,29-,30+,31+,32+/m1/s1
AZTBHDJDRZPPBO-OXAAXGNVSA-N
[H][C@@]12CO[C@@H](O[C@]1([H])[C@H](O)[C@@H](O)[C@H](O[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C)O2)C1=CC2=C(C=CC=C2)C=C1
C33H36O6Si
null
null
(2S,4aR,6S,7R,8R,8aR)-6-[(tert-butyldiphenylsilyl)oxy]-2-(naphthalen-2-yl)-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diol
null
null
null
InChI=1S/C27H24BrN3O2/c28-26-18-24(31(29-26)23-14-11-20-6-3-4-7-21(20)17-23)25(32)16-19-9-12-22(13-10-19)30-15-5-1-2-8-27(30)33/h3-4,6-7,9-14,17-18H,1-2,5,8,15-16H2
AZTCANJBAWQGNR-UHFFFAOYSA-N
BrC1=NN(C(=C1)C(=O)CC1=CC=C(C=C1)N1CCCCCC1=O)C1=CC2=C(C=CC=C2)C=C1
C27H24BrN3O2
null
null
1-(4-{2-[3-bromo-1-(naphthalen-2-yl)-1H-pyrazol-5-yl]-2-oxoethyl}phenyl)azepan-2-one
null
null
null
InChI=1S/C21H21BrF2N2O5/c1-10-17(31-19(28)21(2,3)4)16(18(27)26(5)25-10)15-12-8-11(30-20(23)24)6-7-14(12)29-9-13(15)22/h6-8,20H,9H2,1-5H3
AZTGNPYULOJPTR-UHFFFAOYSA-N
CN1N=C(C)C(OC(=O)C(C)(C)C)=C(C1=O)C1=C(Br)COC2=CC=C(OC(F)F)C=C12
C21H21BrF2N2O5
null
null
5-[3-bromo-6-(difluoromethoxy)-2H-chromen-4-yl]-1,3-dimethyl-6-oxo-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C49H69N11O14/c1-23(2)15-34(44(68)60-41(26(6)64)48(72)58-39(24(3)4)49(73)74)56-46(70)37(22-62)54-38(65)20-53-43(67)35(16-27-18-51-32-13-9-7-11-29(27)32)57-47(71)40(25(5)63)59-45(69)36(55-42(66)31(50)21-61)17-28-19-52-33-14-10-8-12-30(28)33/h7-14,18-19,23-26,31,34-37,39-41,51-52,61-64H,15-17,20-22,50H2,1-6H3,(H,...
AZTKTHRYZHJJSV-QOXHJTQJSA-N
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O
C49H69N11O14
null
null
(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-(1H-indol-3-yl)propanamido]-3-hydroxybutanamido]-3-(1H-indol-3-yl)propanamido]acetamido}-3-hydroxypropanamido]-4-methylpentanamido]-3-hydroxybutanamido]-3-methylbutanoic acid
null
null
null
InChI=1S/C14H11N3O2SSe/c18-20(19,13-4-2-1-3-5-13)16-12-8-6-11(7-9-12)14-10-21-17-15-14/h1-10,16H
AZTLEGOINAXTGV-UHFFFAOYSA-N
O=[S](=O)(NC1=CC=C(C=C1)C1=C[Se]N=N1)C1=CC=CC=C1
C14H11N3O2SSe
null
null
N-[4-(1,2,3-selenadiazol-4-yl)phenyl]benzenesulfonamide
null
null
null
InChI=1S/C24H30O4/c1-3-4-5-6-10-13-21(25)16-14-19-15-17-22(23(18-19)27-2)28-24(26)20-11-8-7-9-12-20/h7-9,11-12,15,17-18H,3-6,10,13-14,16H2,1-2H3
AZTMBIXNPHEBOW-UHFFFAOYSA-N
CCCCCCCC(=O)CCC1=CC(OC)=C(OC(=O)C2=CC=CC=C2)C=C1
C24H30O4
CCCCCCCC(=O)CCC1=CC(OC)=C(OC(=O)C2=CC=CC=C2)C=C1
null
2-methoxy-4-(3-oxodecyl)phenyl benzoate
null
null
null
InChI=1S/C18H13ClN2O3S/c1-9-5-14(21-25-9)11-7-13(19)12(6-10(11)8-20)18(24)17-15(22)3-2-4-16(17)23/h5-7,22H,2-4H2,1H3
AZTQRJFTQBPUIN-UHFFFAOYSA-N
CC1=CC(=NS1)C1=C(C=C(C(=O)C2=C(O)CCCC2=O)C(Cl)=C1)C#N
C18H13ClN2O3S
null
null
4-chloro-5-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-2-(5-methyl-1,2-thiazol-3-yl)benzonitrile
null
null
null
InChI=1S/C15H10F5N/c1-9-6-10(2-3-12(9)15(18,19)20)13(16)7-11-4-5-21-8-14(11)17/h2-8H,1H3
AZTRMYNLVJEBLN-UHFFFAOYSA-N
CC1=C(C=CC(=C1)C(F)=CC1=CC=NC=C1F)C(F)(F)F
C15H10F5N
null
null
3-fluoro-4-{2-fluoro-2-[3-methyl-4-(trifluoromethyl)phenyl]ethenyl}pyridine
null
null
null
InChI=1S/C23H30N8O3/c1-7-21(26-27-22(33-8-2)19-13-24-12-18(25-19)15(3)4)34-14-17-16(5)10-9-11-20(17)31-23(32)30(6)28-29-31/h9-13,15H,7-8,14H2,1-6H3
AZUBDFJHTOZXJQ-UHFFFAOYSA-N
CCOC(=NN=C(CC)OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C1=NC(=CN=C1)C(C)C
C23H30N8O3
null
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-{ethoxy[6-(propan-2-yl)pyrazin-2-yl]methylidene}propanehydrazonate
null
null
null
InChI=1S/C25H23F7N2O4S2/c1-5-40(36,37)21-12-16(15-6-9-17(10-7-15)33(2)3)8-11-18(21)34-14-19(38-4)20(13-22(34)35)39-25(31,32)23(26,27)24(28,29)30/h6-14H,5H2,1-4H3
AZUBNTLGRYIOJT-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(C=CC(=C1)C1=CC=C(C=C1)N(C)C)N1C=C(OC)C(SC(F)(F)C(F)(F)C(F)(F)F)=CC1=O
C25H23F7N2O4S2
null
null
1-[4'-(dimethylamino)-3-(ethanesulfonyl)-[1,1'-biphenyl]-4-yl]-4-[(1,1,2,2,3,3,3-heptafluoropropyl)sulfanyl]-5-methoxy-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C25H20ClF7N4O6/c1-11(22(40)42-3)34-21(39)20(25(31,32)33)35-14-6-4-5-7-16(14)43-17-9-15(13(27)8-12(17)26)37-19(38)10-18(24(28,29)30)36(2)23(37)41/h4-11,20,35H,1-3H3,(H,34,39)
AZUNNTLXUJXGOA-UHFFFAOYSA-N
COC(=O)C(C)NC(=O)C(NC1=C(OC2=C(Cl)C=C(F)C(=C2)N2C(=O)C=C(N(C)C2=O)C(F)(F)F)C=CC=C1)C(F)(F)F
C25H20ClF7N4O6
null
null
methyl 2-{2-[(2-{2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenoxy}phenyl)amino]-3,3,3-trifluoropropanamido}propanoate
null
null
null
InChI=1S/C17H15NO2/c1-11-8-9-13-14(10-11)18-16(15(13)17(19)20-2)12-6-4-3-5-7-12/h3-10,18H,1-2H3
AZUOJSUAKXNDFQ-UHFFFAOYSA-N
CC1=CC2=C(C=C1)C(=C(N2)C3=CC=CC=C3)C(=O)OC
C17H15NO2
CC1=CC2=C(C=C1)C(=C(N2)C3=CC=CC=C3)C(=O)OC
methyl 6-methyl-2-phenyl-1H-indole-3-carboxylate
methyl 6-methyl-2-phenyl-1H-indole-3-carboxylate
null
null
null
InChI=1S/C15H14Br2ClF3N4S/c1-2-9(6-26-10-4-7(16)3-8(17)5-10)23-14-24-12(18)11(13(22)25-14)15(19,20)21/h3-5,9H,2,6H2,1H3,(H3,22,23,24,25)
AZUQHIQKNWANMQ-UHFFFAOYSA-N
CCC(CSC1=CC(Br)=CC(Br)=C1)NC1=NC(N)=C(C(Cl)=N1)C(F)(F)F
C15H14Br2ClF3N4S
null
null
6-chloro-N2-{1-[(3,5-dibromophenyl)sulfanyl]butan-2-yl}-5-(trifluoromethyl)pyrimidine-2,4-diamine
null
null
null
InChI=1S/C22H27N5O5/c1-15(28)24-10-4-3-5-12-27-19(7-6-11-26-32-2)25-14-18(22(27)31)21(30)17(13-23)20(29)16-8-9-16/h10-11,14,16,29H,3-9,12H2,1-2H3
AZURRVHQUYRVEV-UHFFFAOYSA-N
CON=CCCC1=NC=C(C(=O)C(C#N)=C(O)C2CC2)C(=O)N1CCCCC=NC(C)=O
C22H27N5O5
null
null
N-[5-(5-{2-cyano-2-[cyclopropyl(hydroxy)methylidene]acetyl}-2-[3-(methoxyimino)propyl]-6-oxo-1,6-dihydropyrimidin-1-yl)pentylidene]acetamide
null
null
null
InChI=1S/C22H27N5O5/c1-6-19(21(26-31-7-2)32-17-11-10-14-23-15-17)25-24-16(3)18-12-8-9-13-20(18)27(30-5)22(28)29-4/h8-15H,6-7H2,1-5H3/b24-16+,25-19+,26-21-
AZURXLOZDCTJIX-XCZGDUKFSA-N
CCO\N=C(/OC1=CN=CC=C1)\C(\CC)=N\N=C(/C)C1=C(C=CC=C1)N(OC)C(=O)OC
C22H27N5O5
null
null
pyridin-3-yl (Z,2E)-N-ethoxy-2-[(E)-2-(1-{2-[methoxy(methoxycarbonyl)amino]phenyl}ethylidene)hydrazin-1-ylidene]butanimidate
null
null
null
InChI=1S/C26H28F4N6O3/c1-15-13-22(38-14-19-8-6-7-9-21(19)36-25(37)34(5)32-33-36)16(2)12-20(15)23-17(3)18(4)35(31-23)10-11-39-26(29,30)24(27)28/h6-9,12-13,24H,10-11,14H2,1-5H3
AZUSPKWXXMVMFD-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC(C)=C(C=C2C)C2=NN(CCOC(F)(F)C(F)F)C(C)=C2C)C=CC=C1
C26H28F4N6O3
null
null
1-{2-[(4-{4,5-dimethyl-1-[2-(1,1,2,2-tetrafluoroethoxy)ethyl]-1H-pyrazol-3-yl}-2,5-dimethylphenoxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H32FNS2/c1-5-19(2)10-9-11-21(4)29-25(27-22-12-7-6-8-13-22)16-17-28-23-15-14-20(3)24(26)18-23/h6-8,12-19,21H,5,9-11H2,1-4H3/b17-16+,27-25?
AZUVJMMEMHZGKF-AVDMPCRDSA-N
CCC(C)CCCC(C)SC(\C=C\SC1=CC(F)=C(C)C=C1)=NC1=CC=CC=C1
C25H32FNS2
null
null
(2E)-3-[(3-fluoro-4-methylphenyl)sulfanyl]-1-[(6-methyloctan-2-yl)sulfanyl]-N-phenylprop-2-en-1-imine
null
null
null
InChI=1S/C30H31F5N4O3/c31-28(32)12-8-19(9-13-28)25-26(22(10-15-36-25)23-11-16-39(38-23)24-3-1-2-17-41-24)37-27(40)20-4-6-21(7-5-20)29(14-18-42-29)30(33,34)35/h4-7,10-11,15-16,19,24H,1-3,8-9,12-14,17-18H2,(H,37,40)
AZUXKLVEZWTELZ-UHFFFAOYSA-N
C1CCOC(C1)N2C=CC(=N2)C3=C(C(=NC=C3)C4CCC(CC4)(F)F)NC(=O)C5=CC=C(C=C5)C6(CCO6)C(F)(F)F
C30H31F5N4O3
C1CCOC(C1)N2C=CC(=N2)C3=C(C(=NC=C3)C4CCC(CC4)(F)F)NC(=O)C5=CC=C(C=C5)C6(CCO6)C(F)(F)F
N-[2-(4,4-difluorocyclohexyl)-4-[1-(oxan-2-yl)pyrazol-3-yl]pyridin-3-yl]-4-[2-(trifluoromethyl)oxetan-2-yl]benzamide
N-[2-(4,4-difluorocyclohexyl)-4-[1-(oxan-2-yl)-1H-pyrazol-3-yl]pyridin-3-yl]-4-[2-(trifluoromethyl)oxetan-2-yl]benzamide
null
null
null
InChI=1S/C27H31F3N4O3/c1-17(35)34-13-3-5-24(32-27(37)31-23-11-10-21(29)15-22(23)30)25(34)26(36)33-12-2-4-19(16-33)14-18-6-8-20(28)9-7-18/h6-11,15,19,24-25H,2-5,12-14,16H2,1H3,(H2,31,32,37)
AZVFMCQDXKMGNK-UHFFFAOYSA-N
CC(=O)N1CCCC(NC(=O)NC2=C(F)C=C(F)C=C2)C1C(=O)N1CCCC(CC2=CC=C(F)C=C2)C1
C27H31F3N4O3
null
null
3-(1-acetyl-2-{3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}piperidin-3-yl)-1-(2,4-difluorophenyl)urea
null
null
null
InChI=1S/C19H17ClN4O/c1-12-5-4-8-21-17(12)13-11-24-10-9-22-18(24)16(13)19(25)23-15-7-3-2-6-14(15)20/h2-10,13,16H,11H2,1H3,(H,23,25)
AZVFPNKTEXMYCW-UHFFFAOYSA-N
CC1=C(N=CC=C1)C1CN2C=CN=C2C1C(=O)NC1=C(Cl)C=CC=C1
C19H17ClN4O
null
null
N-(2-chlorophenyl)-6-(3-methylpyridin-2-yl)-5H,6H,7H-pyrrolo[1,2-a]imidazole-7-carboxamide
null
null
null
InChI=1S/C22H26N2O2.2ClH/c25-21-15-20(22(26-21)19-9-5-2-6-10-19)17-24-13-11-23(12-14-24)16-18-7-3-1-4-8-18;;/h1-10,20,22H,11-17H2;2*1H/t20-,22+;;/m1../s1
AZVGBTWZAFGBMA-JAKCROMZSA-N
O=C1C[C@H](CN2CCN(CC3=CC=CC=C3)CC2)[C@@H](O1)C1=CC=CC=C1.Cl.Cl
C22H28Cl2N2O2
null
null
(4R,5R)-4-[(4-benzylpiperazin-1-yl)methyl]-5-phenyloxolan-2-one dihydrochloride
null
null
null
InChI=1S/C38H59N5O3S2.BrH/c1-5-7-19-38(20-8-6-2)28-48(45,46)35-16-15-32(42(3)4)26-33(35)36(41-38)30-13-12-14-31(25-30)40-37(47)39-21-10-9-11-22-43-23-17-29(18-24-43)34(44)27-43;/h12-16,25-26,29,34,36,41,44H,5-11,17-24,27-28H2,1-4H3,(H-,39,40,47);1H
AZVHFKWQIMRZIM-UHFFFAOYSA-N
[Br-].CCCCC1(CCCC)C[S](=O)(=O)C2=CC=C(C=C2C(N1)C1=CC(NC(=S)NCCCCC[N+]23CCC(CC2)C(O)C3)=CC=C1)N(C)C
C38H60BrN5O3S2
null
null
1-{5-[({3-[3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-2,3,4,5-tetrahydro-1λ⁶,4-benzothiazepin-5-yl]phenyl}carbamothioyl)amino]pentyl}-3-hydroxy-1-azabicyclo[2.2.2]octan-1-ium bromide
null
null
null
InChI=1S/C26H28ClN9O2/c1-25(2,3)19-11-20(33-36(19)18-5-10-37-26(18)6-7-26)31-24-32-23-22(34(24)4)21(27)17(13-29-23)38-16-14-30-35-9-8-28-12-15(16)35/h8-9,11-14,18H,5-7,10H2,1-4H3,(H,29,31,32,33)/t18-/m0/s1
AZVJRHKYLCBEBK-SFHVURJKSA-N
CC(C)(C)C1=CC(=NN1[C@H]2CCOC23CC3)NC4=NC5=NC=C(C(=C5N4C)Cl)OC6=C7C=NC=CN7N=C6
C26H28ClN9O2
CC(C)(C)C1=CC(=NN1C2CCOC23CC3)NC4=NC5=NC=C(C(=C5N4C)Cl)OC6=C7C=NC=CN7N=C6
N-[5-tert-butyl-1-[(7S)-4-oxaspiro[2.4]heptan-7-yl]pyrazol-3-yl]-7-chloro-1-methyl-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-amine
5-tert-butyl-N-(7-chloro-1-methyl-6-{pyrazolo[1,5-a]pyrazin-3-yloxy}-1H-imidazo[4,5-b]pyridin-2-yl)-1-[(7S)-4-oxaspiro[2.4]heptan-7-yl]-1H-pyrazol-3-amine
null
null
null
InChI=1S/C30H25NO2/c32-30-27-19-11-10-18-26(27)28(24-14-6-2-7-15-24)29(25-16-8-3-9-17-25)31(30)20-21-33-22-23-12-4-1-5-13-23/h1-19H,20-22H2
AZVJYLNRXDLKRS-UHFFFAOYSA-N
O=C1N(CCOCC2=CC=CC=C2)C(C2=CC=CC=C2)=C(C2=CC=CC=C2)C2=CC=CC=C12
C30H25NO2
O=C1N(CCOCC2=CC=CC=C2)C(C2=CC=CC=C2)=C(C2=CC=CC=C2)C2=CC=CC=C12
null
2-[2-(benzyloxy)ethyl]-3,4-diphenyl-1,2-dihydroisoquinolin-1-one
null
null
null
InChI=1S/C22H24N6S/c1-17(28-15-24-14-25-28)22(26-27(2)13-21-12-23-16-29-21)20-10-8-19(9-11-20)7-6-18-4-3-5-18/h8-12,14-18H,3-5,13H2,1-2H3
AZVMICGQLMZBHX-UHFFFAOYSA-N
CC(N1C=NC=N1)C(=NN(C)CC1=CN=CS1)C1=CC=C(C=C1)C#CC1CCC1
C22H24N6S
CC(N1C=NC=N1)C(=NN(C)CC1=CN=CS1)C1=CC=C(C=C1)C#CC1CCC1
null
1-{1-[4-(2-cyclobutylethynyl)phenyl]-1-{2-methyl-2-[(1,3-thiazol-5-yl)methyl]hydrazin-1-ylidene}propan-2-yl}-1H-1,2,4-triazole
null
null
null
InChI=1S/C10H21O3PS2/c1-6-12-14(11,13-7-2)16-10(9(4)5)15-8-3/h6-8H2,1-5H3
AZVMYGFSUXQVJH-UHFFFAOYSA-N
CCOP(=O)(OCC)SC(=C(C)C)SCC
C10H21O3PS2
CCOP(=O)(OCC)SC(=C(C)C)SCC
1-diethoxyphosphorylsulfanyl-1-ethylsulfanyl-2-methylprop-1-ene
diethyl {[1-(ethylsulfanyl)-2-methylprop-1-en-1-yl]sulfanyl}phosphonate
{"alternativeParents":["CHEMONTID:0003260","CHEMONTID:0001438","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001168","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0001168","substituents":["Ketene acetal or derivatives"...
null
null
InChI=1S/C17H12F2S2/c1-11-4-5-13(12-6-7-14(18)15(19)9-12)10-16(11)21-17-3-2-8-20-17/h2-10H,1H3
AZVPQCCNVMGIAT-UHFFFAOYSA-N
CC1=C(SC2=CC=CS2)C=C(C=C1)C1=CC(F)=C(F)C=C1
C17H12F2S2
null
null
2-({3',4'-difluoro-4-methyl-[1,1'-biphenyl]-3-yl}sulfanyl)thiophene
null
null
null
InChI=1S/C31H26F3N5/c1-3-39-19-26(20(2)38-39)30(37-18-21-8-5-4-6-9-21)15-24(31-28(33)10-7-11-29(31)34)25(17-36)22-12-13-27(32)23(14-22)16-35/h4-14,19,24-25H,3,15,18H2,1-2H3
AZVPYHYIBZOITD-UHFFFAOYSA-N
CCN1C=C(C(CC(C(C#N)C2=CC(C#N)=C(F)C=C2)C2=C(F)C=CC=C2F)=NCC2=CC=CC=C2)C(C)=N1
C31H26F3N5
null
null
5-[4-(benzylimino)-1-cyano-2-(2,6-difluorophenyl)-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)butyl]-2-fluorobenzonitrile
null
null
null
InChI=1S/C17H19NO5/c1-21-14-6-3-11(4-7-14)17-18-13(10-23-17)9-12(16(18)20)5-8-15(19)22-2/h3-4,6-7,9,13,17H,5,8,10H2,1-2H3/t13-,17+/m0/s1
AZVWAPQRMMVTBN-SUMWQHHRSA-N
[H][C@]12CO[C@@H](N1C(=O)C(CCC(=O)OC)=C2)C1=CC=C(OC)C=C1
C17H19NO5
[H]C12COC(N1C(=O)C(CCC(=O)OC)=C2)C1=CC=C(OC)C=C1
methyl 3-[(3R,7aS)-3-(4-methoxyphenyl)-5-oxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]propanoate
methyl 3-[(3R,7aS)-3-(4-methoxyphenyl)-5-oxo-1H,3H,5H,7aH-pyrrolo[1,2-c][1,3]oxazol-6-yl]propanoate
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0000324","CHEMONTID:0001664","CHEMONTID:0000091","CHEMONTID:0000108","CHEMONTID:0003416","CHEMONTID:0000160","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001137","CHEMONTID:0000278","CHEMONTID:0004150","CHEMONTID:000394...
null
null
InChI=1S/C36H48N2O4/c1-33-17-7-19-35(3,29(33)15-11-23-9-13-25(41-5)21-27(23)33)31(39)37-38-32(40)36(4)20-8-18-34(2)28-22-26(42-6)14-10-24(28)12-16-30(34)36/h9-10,13-14,21-22,29-30H,7-8,11-12,15-20H2,1-6H3,(H,37,39)(H,38,40)
AZVWZQXBWIDGEH-UHFFFAOYSA-N
COC1=CC=C2CCC3C(C)(CCCC3(C)C2=C1)C(=O)NNC(=O)C1(C)CCCC2(C)C1CCC1=CC=C(OC)C=C21
C36H48N2O4
null
null
6-methoxy-N'-(6-methoxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carbonyl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carbohydrazide
null
null
null
InChI=1S/C13H15Cl4NO2/c14-10-7-9(19-6-3-12(16)17)8-11(15)13(10)20-5-2-1-4-18/h3,7-8H,1-2,4-6,18H2
AZVYEDSXIZIUBE-UHFFFAOYSA-N
C1=C(C=C(C(=C1Cl)OCCCCN)Cl)OCC=C(Cl)Cl
C13H15Cl4NO2
C1=C(C=C(C(=C1Cl)OCCCCN)Cl)OCC=C(Cl)Cl
4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butan-1-amine
4-{2,6-dichloro-4-[(3,3-dichloroprop-2-en-1-yl)oxy]phenoxy}butan-1-amine
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0001030","CHEMONTID:0001168","CHEMONTID:0002863","CHEMONTID:0003905","CHEMONTID:0001516","CHEMONTID:0000469","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002564","intermediateNodes":["CHEMONTID:0001099"],"kingdom":"CHEMONTI...
{"cn":1,"tw":1}
null
InChI=1S/C37H43N7O7/c1-23(41-35(49)28(38)19-26-14-16-27(45)17-15-26)34(48)43-29(20-24-9-4-2-5-10-24)36(50)40-22-32(46)42-30(21-25-11-6-3-7-12-25)37(51)44-18-8-13-31(44)33(39)47/h2-7,9-12,14-17,21,23,28-29,31,45H,8,13,18-20,22,38H2,1H3,(H2,39,47)(H,40,50)(H,41,49)(H,42,46)(H,43,48)
AZWBOWPHMAKJFP-UHFFFAOYSA-N
CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NCC(=O)NC(=CC1=CC=CC=C1)C(=O)N1CCCC1C(N)=O
C37H43N7O7
null
null
1-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido}-3-phenylpropanamido)acetamido]-3-phenylprop-2-enoyl}pyrrolidine-2-carboxamide
null
null
null
InChI=1S/2C4H10N4O3S.Fe.4H2O/c2*5-7-3(9)1-12(11)2-4(10)8-6;;;;;/h2*1-2,5-6H2,(H,7,9)(H,8,10);;4*1H2/q;;+3;;;;
AZWCKXZTJLDINH-UHFFFAOYSA-N
NNC(=O)C[S](=O)CC(NN)=[O][Fe+3]([OH2])([OH2])([OH2])([OH2])[O]=C(C[S](=O)CC(=O)NN)NN
C8H28FeN8O10S2
null
null
bis({2-[(hydrazinecarbonyl)methanesulfinyl]-1-hydrazinylethylidene}oxo)tetrahydroxyirontris(ylium)
null
null
null
InChI=1S/C26H29IN4O4/c1-5-9-18-10-8-11-21(31-26(32)30(4)28-29-31)20(18)16-34-22-13-12-19(14-17(22)6-2)23-15-24(33-7-3)25(27)35-23/h8,10-15H,5-7,9,16H2,1-4H3
AZWHNOHUKWZARW-UHFFFAOYSA-N
CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(CC)C=C(C=C1)C1=CC(OCC)=C(I)O1
C26H29IN4O4
null
null
1-(2-{[4-(4-ethoxy-5-iodofuran-2-yl)-2-ethylphenoxy]methyl}-3-propylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C33H36F4N10O2/c1-17-10-18(38)11-20(25(17)33(35,36)37)27-26(34)28-24-29(46-12-19-2-3-21(41-19)22(46)4-9-48-30(24)42-27)44-31(43-28)49-15-32(5-6-32)14-45-7-8-47-23(13-45)39-16-40-47/h10-11,16,19,21-22,41H,2-9,12-15,38H2,1H3/t19-,21+,22-/m1/s1
AZWILSADNOTZJZ-BAGYTPMASA-N
[H][C@]12CC[C@]([H])(N1)[C@@]1([H])CCOC3=NC(=C(F)C4=NC(OCC5(CN6CCN7N=CN=C7C6)CC5)=NC(N1C2)=C34)C1=C(C(C)=CC(N)=C1)C(F)(F)F
C33H36F4N10O2
[H]C12CCC([H])(N1)C1([H])CCOC3=NC(=C(F)C4=NC(OCC5(CN6CCN7N=CN=C7C6)CC5)=NC(N1C2)=C34)C1=C(C(C)=CC(N)=C1)C(F)(F)F
null
3-[(4R,7S,8R)-15-fluoro-18-{[1-({5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl}methyl)cyclopropyl]methoxy}-11-oxa-2,13,17,19,21-pentaazapentacyclo[10.7.1.1⁴,⁷.0²,⁸.0¹⁶,²⁰]henicosa-1(20),12,14,16,18-pentaen-14-yl]-5-methyl-4-(trifluoromethyl)aniline
null
null
null
InChI=1S/C28H26F3N3O3/c1-2-36-25(35)17-34-13-11-18-7-10-23(15-24(18)34)37-14-12-21-16-32-27(33-26(21)19-3-4-19)20-5-8-22(9-6-20)28(29,30)31/h5-11,13,15-16,19H,2-4,12,14,17H2,1H3
AZWMZPWRWJLKPP-UHFFFAOYSA-N
CCOC(=O)CN1C=CC2=CC=C(OCCC3=CN=C(N=C3C3CC3)C3=CC=C(C=C3)C(F)(F)F)C=C12
C28H26F3N3O3
CCOC(=O)CN1C=CC2=C1C=C(C=C2)OCCC3=CN=C(N=C3C4CC4)C5=CC=C(C=C5)C(F)(F)F
ethyl 2-[6-[2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethoxy]indol-1-yl]acetate
ethyl 2-[6-(2-{4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl}ethoxy)-1H-indol-1-yl]acetate
{"alternativeParents":["CHEMONTID:0001290","CHEMONTID:0004551","CHEMONTID:0004197","CHEMONTID:0002497","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0002257","CHEMONTID:0000075","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0001517","CHEMONTID:000183...
{"ca":1,"ep":1,"jp":1,"tw":1,"us":2,"wo":1}
null
InChI=1S/C19H19NO3/c1-19(12-13-7-4-5-10-16(13)17(19)21)18(22)20(2)14-8-6-9-15(11-14)23-3/h4-11H,12H2,1-3H3
AZWNSGPDVHFQIU-UHFFFAOYSA-N
COC1=CC=CC(=C1)N(C)C(=O)C1(C)CC2=CC=CC=C2C1=O
C19H19NO3
COC1=CC=CC(=C1)N(C)C(=O)C1(C)CC2=CC=CC=C2C1=O
null
N-(3-methoxyphenyl)-N,2-dimethyl-1-oxo-2,3-dihydro-1H-indene-2-carboxamide
null
null
null
InChI=1S/C12H13F6N3Si/c1-22(2,3)20-9-10(11(13,14)15,12(16,17)18)19-8-6-4-5-7-21(8)9/h4-7H,1-3H3
AZWUDODDMUHJFV-UHFFFAOYSA-N
C[Si](C)(C)N=C1N2C=CC=CC2=NC1(C(F)(F)F)C(F)(F)F
C12H13F6N3Si
null
null
N-[2,2-bis(trifluoromethyl)-2H,3H-imidazo[1,2-a]pyridin-3-ylidene]-1,1,1-trimethylsilanamine
null
null
null
InChI=1S/C19H20O6/c1-22-16-10-13(11-17(23-2)18(16)24-3)15(20)9-12-7-5-6-8-14(12)19(21)25-4/h5-8,10-11H,9H2,1-4H3
AZWXVHURRRRUQI-UHFFFAOYSA-N
COC(=O)C1=C(CC(=O)C2=CC(OC)=C(OC)C(OC)=C2)C=CC=C1
C19H20O6
null
null
methyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]benzoate
{"alternativeparents":["CHEMONTID:0004298","CHEMONTID:0001350","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0003416","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0000253","directparent":"CHEMONTID:00...
null
null
InChI=1S/C27H31N3O/c1-17-9-12-24-26(25(17)23-11-10-22(29(4)5)15-18(23)2)28-19(3)30(24)27(20-7-6-8-20)21-13-14-31-16-21/h9-16,20,27H,6-8H2,1-5H3
AZXAIKGNXYKSOJ-UHFFFAOYSA-N
CN(C)C1=CC(C)=C(C=C1)C1=C2N=C(C)N(C(C3CCC3)C3=COC=C3)C2=CC=C1C
C27H31N3O
CN(C)C1=CC(C)=C(C=C1)C1=C2N=C(C)N(C(C3CCC3)C3=COC=C3)C2=CC=C1C
null
4-{1-[cyclobutyl(furan-3-yl)methyl]-2,5-dimethyl-1H-1,3-benzodiazol-4-yl}-N,N,3-trimethylaniline
null
null
null
InChI=1S/C26H30ClN7O3/c1-36-19-10-14(13-34-6-8-37-9-7-34)2-5-18(19)30-26-32-23-22(17(27)12-29-25(23)33-26)31-21-16-4-3-15(11-16)20(21)24(28)35/h2-5,10,12,15-16,20-21H,6-9,11,13H2,1H3,(H2,28,35)(H3,29,30,31,32,33)/t15-,16+,20+,21-/m1/s1
AZXALCQEDLGSSI-QMKUDKLTSA-N
COC1=C(C=CC(=C1)CN2CCOCC2)NC3=NC4=NC=C(C(=C4N3)N[C@@H]5[C@@H]6C[C@H]([C@@H]5C(=O)N)C=C6)Cl
C26H30ClN7O3
COC1=C(C=CC(=C1)CN2CCOCC2)NC3=NC4=NC=C(C(=C4N3)NC5C6CC(C5C(=O)N)C=C6)Cl
(1S,2S,3R,4R)-3-[[6-chloro-2-[2-methoxy-4-(morpholin-4-ylmethyl)anilino]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
(1S,2S,3R,4R)-3-{[6-chloro-2-({2-methoxy-4-[(morpholin-4-yl)methyl]phenyl}amino)-1H-imidazo[4,5-b]pyridin-7-yl]amino}bicyclo[2.2.1]hept-5-ene-2-carboxamide
{"intermediateNodes":["CHEMONTID:0000347"],"alternativeParents":["CHEMONTID:0000328","CHEMONTID:0003999","CHEMONTID:0002673","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0004742","CHEMONTID:0000185","CHEMONTID:0000283","CHEMONTID:0003899","CHEMONTID:0002458","CHEMONTID:0000128","CHEMONTID:0000392","CHEMONTID:0001...
{"us":2}
null
InChI=1S/C20H21ClF3N3O2S/c1-12-2-3-13(10-20(22,23)24)8-15(12)9-17(28)27-6-4-14(5-7-27)19-25-16(11-30-19)18(21)26-29/h2-3,8,11,14,29H,4-7,9-10H2,1H3
AZXAYFHKVQOHCV-UHFFFAOYSA-N
CC1=CC=C(CC(F)(F)F)C=C1CC(=O)N1CCC(CC1)C1=NC(=CS1)C(Cl)=NO
C20H21ClF3N3O2S
CC1=CC=C(CC(F)(F)F)C=C1CC(=O)N1CCC(CC1)C1=NC(=CS1)C(Cl)=NO
null
N-hydroxy-2-(1-{2-[2-methyl-5-(2,2,2-trifluoroethyl)phenyl]acetyl}piperidin-4-yl)-1,3-thiazole-4-carbonimidoyl chloride
null
null
null
InChI=1S/C17H25F3O2Si/c1-17(2,3)23(4,5)22-13-7-12(8-13)21-10-11-6-15(19)16(20)9-14(11)18/h6,9,12-13H,7-8,10H2,1-5H3/t12-,13+
AZXCAMNPGIJROM-BETUJISGSA-N
CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](C1)OCC1=C(F)C=C(F)C(F)=C1
C17H25F3O2Si
null
null
tert-butyldimethyl[(1s,3s)-3-[(2,4,5-trifluorophenyl)methoxy]cyclobutoxy]silane
null
null
null
InChI=1S/2C18H15P.C12H11P.C9H6NO.Re.2H/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;11-9-6-5-7-3-1-2-4-8(7)10-9;;;/h2*1-15H;1-10,13H;1-6H;;;/q;;;-1;+1;;
AZXFXEYVRIBFLN-UHFFFAOYSA-N
C=12C(=CC=CC=1)[N-]1[Re+3]([P](C3=CC=CC=C3)(C3=CC=CC=C3)C3=CC=CC=C3)([P](C3=CC=CC=C3)(C3=CC=CC=C3)C3=CC=CC=C3)([H-])([H-])([O]=C1C=C2)[PH](C1=CC=CC=C1)C1=CC=CC=C1
C57H49NOP3Re
null
null
null
null
null
null
InChI=1S/C20H20F3N3S/c1-13-6-4-5-7-18(13)26-15(3)24-25-19(26)27-14(2)12-16-8-10-17(11-9-16)20(21,22)23/h4-11,14H,12H2,1-3H3
AZXGWXMTTOYSBT-UHFFFAOYSA-N
CC(CC1=CC=C(C=C1)C(F)(F)F)SC1=NN=C(C)N1C1=C(C)C=CC=C1
C20H20F3N3S
null
null
3-methyl-4-(2-methylphenyl)-5-({1-[4-(trifluoromethyl)phenyl]propan-2-yl}sulfanyl)-4H-1,2,4-triazole
null
null
null
InChI=1S/C17H22O3Se/c1-4-19-17(20-16-11-10-15(18)12(16)2)13(3)21-14-8-6-5-7-9-14/h5-9,13,17H,4,10-11H2,1-3H3/t13-,17-/m0/s1
AZXHXUQWESVOMV-GUYCJALGSA-N
CCO[C@@H](OC1=C(C)C(=O)CC1)[C@H](C)[Se]C1=CC=CC=C1
C17H22O3Se
CCOC(OC1=C(C)C(=O)CC1)C(C)[Se]C1=CC=CC=C1
null
3-[(1S,2S)-1-ethoxy-2-(phenylselanyl)propoxy]-2-methylcyclopent-2-en-1-one
null
null
null
InChI=1S/C19H26N2OS/c22-17(13-5-9-19(10-6-13)7-1-2-8-19)16-18(14-3-4-14)23-15-11-20-12-21(15)16/h11-14,17,22H,1-10H2
AZXIIVGCMUUVTL-UHFFFAOYSA-N
C1CCC2(C1)CCC(CC2)C(C3=C(SC4=CN=CN43)C5CC5)O
C19H26N2OS
C1CCC2(C1)CCC(CC2)C(C3=C(SC4=CN=CN43)C5CC5)O
(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-spiro[4.5]decan-8-ylmethanol
{2-cyclopropylimidazo[4,3-b][1,3]thiazol-3-yl}({spiro[4.5]decan-8-yl})methanol
null
null
null
InChI=1S/C19H16N2O/c22-17-11-19(12-20-16-8-4-3-7-15(16)19)18-14-6-2-1-5-13(14)9-10-21(17)18/h1-8,12,18H,9-11H2/t18-,19-/m1/s1
AZXLAPNVKMLKTO-PVIFGLDDSA-N
[H][C@@]12N(CCC3=CC=CC=C13)C(=O)C[C@]21C=NC2=CC=CC=C12
C19H16N2O
null
null
(3R,10'bR)-3',5',6',10'b-tetrahydro-2'H-spiro[indole-3,1'-pyrrolo[2,1-a]isoquinolin]-3'-one
null
null
null
InChI=1S/C28H33BrN2O3/c1-6-9-20-13-14-30-27(21(20)10-7-2)22-15-19(4)26(16-18(22)3)34-17-23-24(29)11-8-12-25(23)31-28(32)33-5/h8,11-16H,6-7,9-10,17H2,1-5H3,(H,31,32)
AZXLYVBKLQABOI-UHFFFAOYSA-N
CCCC1=CC=NC(=C1CCC)C1=C(C)C=C(OCC2=C(NC(=O)OC)C=CC=C2Br)C(C)=C1
C28H33BrN2O3
null
null
methyl N-(3-bromo-2-{[4-(3,4-dipropylpyridin-2-yl)-2,5-dimethylphenoxy]methyl}phenyl)carbamate
null
null
null
InChI=1S/C18H18N6O4/c25-8-13(23-16-6-17(22-9-21-16)24-4-3-19-10-24)18(26)20-7-12-1-2-14-15(5-12)28-11-27-14/h1-6,9-10,13,25H,7-8,11H2,(H,20,26)(H,21,22,23)
AZXPOFDBNJOMNF-UHFFFAOYSA-N
OCC(NC1=NC=NC(=C1)N1C=CN=C1)C(=O)NCC1=CC=C2OCOC2=C1
C18H18N6O4
C1OC2=C(O1)C=C(C=C2)CNC(=O)C(CO)NC3=NC=NC(=C3)N4C=CN=C4
N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-[(6-imidazol-1-ylpyrimidin-4-yl)amino]propanamide
N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-hydroxy-2-{[6-(1H-imidazol-1-yl)pyrimidin-4-yl]amino}propanamide
{"alternativeParents":["CHEMONTID:0004316","CHEMONTID:0000296","CHEMONTID:0001262","CHEMONTID:0002458","CHEMONTID:0002448","CHEMONTID:0003886","CHEMONTID:0002311","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0001656","CHEMONTID:0004140","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:000028...
{"ca":1,"ep":1,"gb":3,"jp":2,"us":10,"wo":1}
null
InChI=1S/C17H14ClF6NO3S/c1-2-29(26,27)15-9-25-6-5-12(15)14(19)7-10-3-4-11(8-13(10)18)28-17(23,24)16(20,21)22/h3-6,8-9,14H,2,7H2,1H3
AZXUHIAPETXYHC-UHFFFAOYSA-N
CC[S](=O)(=O)C1=CN=CC=C1C(F)CC1=C(Cl)C=C(OC(F)(F)C(F)(F)F)C=C1
C17H14ClF6NO3S
null
null
4-{2-[2-chloro-4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1-fluoroethyl}-3-(ethanesulfonyl)pyridine
null
null
null
InChI=1S/C23H28N2O3/c1-15(2)13-17-9-11-18(12-10-17)16(3)22(26)27-14-19-7-6-8-20-21(19)24-23(28-20)25(4)5/h6-12,15-16H,13-14H2,1-5H3
AZXXVLZASOQMTO-UHFFFAOYSA-N
CC(C)CC1=CC=C(C=C1)C(C)C(=O)OCC1=C2N=C(OC2=CC=C1)N(C)C
C23H28N2O3
CC(C)CC1=CC=C(C=C1)C(C)C(=O)OCC1=C2N=C(OC2=CC=C1)N(C)C
null
[2-(dimethylamino)-1,3-benzoxazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate
null
null
null
InChI=1S/C9H20NOPS2/c1-5-10(8-11)12(4,13)14-7-6-9(2)3/h8-9H,5-7H2,1-4H3
AZXYQDSELDRSGC-UHFFFAOYSA-N
CCN(C=O)[P](C)(=S)SCCC(C)C
C9H20NOPS2
null
null
N-ethyl-N-{methyl[(3-methylbutyl)sulfanyl]sulfanylidene-λ⁵-phosphanyl}formamide
null
null
null
InChI=1S/C26H25N3O3S/c1-2-3-16-29-25(18-12-14-27-15-13-18)28-17-20(26(29)32)24(31)23-21(30)10-7-11-22(23)33-19-8-5-4-6-9-19/h4-6,8-9,12-15,17H,2-3,7,10-11,16H2,1H3
AZYCLNSFHFRWHP-UHFFFAOYSA-N
CCCCN1C(=O)C(=CN=C1C1=CC=NC=C1)C(=O)C1=C(CCCC1=O)SC1=CC=CC=C1
C26H25N3O3S
null
null
3-butyl-5-[6-oxo-2-(phenylsulfanyl)cyclohex-1-ene-1-carbonyl]-2-(pyridin-4-yl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C24H27F2N5O4S/c1-15-10-18(22(25)26)29-31(15)13-20(32)30-9-8-17(11-21(30)36(2)34)24-28-19(14-35-24)23(33)27-12-16-6-4-3-5-7-16/h3-7,10,14,17,21-22H,8-9,11-13H2,1-2H3,(H,27,33)
AZYGLYXAKCXWLU-UHFFFAOYSA-N
CC1=CC(=NN1CC(=O)N1CCC(CC1[S](C)=O)C1=NC(=CO1)C(=O)NCC1=CC=CC=C1)C(F)F
C24H27F2N5O4S
null
null
N-benzyl-2-(1-{2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetyl}-2-methanesulfinylpiperidin-4-yl)-1,3-oxazole-4-carboxamide
null
null
null
InChI=1S/C23H20ClN3O/c1-4-15-12-20(25-21(13-15)28-3)23-26-19-8-6-5-7-17(19)22(27-23)16-10-9-14(2)11-18(16)24/h1,9-13H,5-8H2,2-3H3
AZYKZCHJEPOFSK-UHFFFAOYSA-N
COC1=NC(=CC(=C1)C#C)C1=NC(=C2CCCCC2=N1)C1=C(Cl)C=C(C)C=C1
C23H20ClN3O
null
null
4-(2-chloro-4-methylphenyl)-2-(4-ethynyl-6-methoxypyridin-2-yl)-5,6,7,8-tetrahydroquinazoline
null
null
null
InChI=1S/C10H20ClO2PS/c1-3-9-15-14(12,13-4-2)10(11)7-5-6-8-10/h3-9H2,1-2H3
AZYNNRYVIFNCID-UHFFFAOYSA-N
CCCS[P](=O)(OCC)C1(Cl)CCCC1
C10H20ClO2PS
null
null
ethyl (1-chlorocyclopentyl)(propylsulfanyl)phosphinate
null
null
null
InChI=1S/C23H21Br2N5O7/c1-11(31)26-16-7-12(30(9-17(32)36-3)10-18(33)37-4)5-6-15(16)27-28-21-14(24)8-13-19(20(21)25)23(35)29(2)22(13)34/h5-8H,9-10H2,1-4H3,(H,26,31)
AZYUHEVQJHQFOQ-UHFFFAOYSA-N
COC(=O)CN(CC(=O)OC)C1=CC(NC(C)=O)=C(C=C1)N=NC1=C(Br)C=C2C(=O)N(C)C(=O)C2=C1Br
C23H21Br2N5O7
null
null
methyl 2-({4-[2-(4,6-dibromo-2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)diazen-1-yl]-3-acetamidophenyl}(2-methoxy-2-oxoethyl)amino)acetate
null
null
null
InChI=1S/C29H19F3N2O3S/c30-18-7-4-6-17(14-18)23-16-33-27(29(37)34(23)22-15-19(31)12-13-21(22)32)28(36)26-24(35)10-5-11-25(26)38-20-8-2-1-3-9-20/h1-4,6-9,12-16H,5,10-11H2
AZYXLVKOTHICHW-UHFFFAOYSA-N
FC1=CC(N2C(=O)C(=NC=C2C2=CC(F)=CC=C2)C(=O)C2=C(CCCC2=O)SC2=CC=CC=C2)=C(F)C=C1
C29H19F3N2O3S
null
null
1-(2,5-difluorophenyl)-6-(3-fluorophenyl)-3-[6-oxo-2-(phenylsulfanyl)cyclohex-1-ene-1-carbonyl]-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C5H7NO5S/c1-12(9,10)11-6-4(7)2-3-5(6)8/h2-3H2,1H3
AZYZDWOTYBTZQO-UHFFFAOYSA-N
C[S](=O)(=O)ON1C(=O)CCC1=O
C5H7NO5S
CS(=O)(=O)ON1C(=O)CCC1=O
(2,5-dioxopyrrolidin-1-yl) methanesulfonate
2,5-dioxopyrrolidin-1-yl methanesulfonate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001157","CHEMONTID:0000270","CHEMONTID:0003033","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["2-pyrrolidone","Dicarboximide","Organic sulfonic acid or...
{"de":10,"jp":50,"wo":23,"cn":1,"ep":133,"gb":1,"ca":4,"us":453}
null
InChI=1S/C10H21O2PS/c1-4-7-9-11-13(14,6-3)12-10-8-5-2/h6H,3-5,7-10H2,1-2H3
AZZBRXZCBMACAM-UHFFFAOYSA-N
CCCCO[P](=S)(OCCCC)C=C
C10H21O2PS
CCCCOP(=S)(C=C)OCCCC
dibutoxy-ethenyl-sulfanylidene-lambda5-phosphane
O,O-dibutyl ethenylphosphonothioate
{"alternativeParents":["CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001438","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","substituents":["Organothiophosphorus compound","Organic oxygen compound","Organopnictogen compou...
{"us":1}
null
InChI=1S/C15H11F3IN3/c16-15(17,18)11-7-5-10(6-8-11)12-3-1-2-4-13(12)14(9-19)21-22-20/h1-8,14H,9H2
AZZNAQUBSXYSHO-UHFFFAOYSA-N
FC(F)(F)C1=CC=C(C=C1)C1=C(C=CC=C1)C(CI)N=[N+]=[N-]
C15H11F3IN3
null
null
2-(1-azido-2-iodoethyl)-4'-(trifluoromethyl)-1,1'-biphenyl
null
null
null
InChI=1S/C33H30N4O5S/c38-27-14-9-25(10-15-27)22-32(33(39)40)35-43(41,42)37-19-17-36(18-20-37)26-12-7-23(8-13-26)5-6-24-11-16-29-28-3-1-2-4-30(28)34-31(29)21-24/h1-4,7-16,21,32,34-35,38H,17-20,22H2,(H,39,40)/t32-/m0/s1
AZZOAIUBZVLMKE-YTTGMZPUSA-N
OC(=O)[C@H](CC1=CC=C(O)C=C1)N[S](=O)(=O)N1CCN(CC1)C1=CC=C(C=C1)C#CC1=CC=C2C(NC3=CC=CC=C23)=C1
C33H30N4O5S
null
null
(2S)-2-{[(4-{4-[2-(9H-carbazol-2-yl)ethynyl]phenyl}piperazin-1-yl)sulfonyl]amino}-3-(4-hydroxyphenyl)propanoic acid
null
null
null
InChI=1S/C17H13NOS/c1-11(19)18-10-12-4-2-3-5-13(12)14-6-7-16-15(17(14)18)8-9-20-16/h2-9H,10H2,1H3
AZZPHWHZNVDFKA-UHFFFAOYSA-N
CC(=O)N1CC2=CC=CC=C2C2=CC=C3SC=CC3=C12
C17H13NOS
null
null
1-{4H,5H-thieno[2,3-c]phenanthridin-4-yl}ethan-1-one
null
null
null
InChI=1S/C17H23ClFN5O4S/c1-4-7-29-16-20-14(18)9-15(21-16)24(23-22-9)10-8(19)11(26-6-5-25)13-12(10)27-17(2,3)28-13/h8,10-13,25H,4-7H2,1-3H3/t8-,10+,11-,12-,13+/m0/s1
AZZRGICZPUQLJN-XZDSOIIUSA-N
[H][C@]12OC(C)(C)O[C@@]1([H])[C@@H]([C@H](F)[C@@H]2OCCO)N1N=NC2=C(Cl)N=C(SCCC)N=C12
C17H23ClFN5O4S
null
null
2-{[(3aS,4R,5S,6S,6aS)-6-[7-chloro-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-5-fluoro-2,2-dimethyl-hexahydrocyclopenta[d][1,3]dioxol-4-yl]oxy}ethan-1-ol
null
null
null
InChI=1S/C14H10Cl2N8O3/c1-20-13-9(3-7(15)4-10(13)23(26)18-20)17-22(25)11-5-8(16)6-12-14(11)21(2)19-24(12)27/h3-6H,1-2H3
AZZSITRHYQFDTK-UHFFFAOYSA-N
CN1N=[N](=O)C2=CC(Cl)=CC(N=[N](=O)C3=C4N(C)N=[N](=O)C4=CC(Cl)=C3)=C12
C14H10Cl2N8O3
null
null
6-chloro-N-[(6-chloro-3-methyl-1-oxo-3H-1λ⁵,2,3-benzotriazol-4-yl)imino]-3-methyl-1-oxo-3H-1λ⁵,2,3-benzotriazol-4-imine oxide
null
null
null
InChI=1S/C16H15Cl2N5O3/c1-9(10-3-4-11(17)12(18)7-10)19-14(24)8-22-16(25)23-13(20-22)5-6-15(21-23)26-2/h3-7,9H,8H2,1-2H3,(H,19,24)/t9-/m0/s1
AZZZCNPPRNZHQO-VIFPVBQESA-N
C[C@@H](C1=CC(=C(C=C1)Cl)Cl)NC(=O)CN2C(=O)N3C(=N2)C=CC(=N3)OC
C16H15Cl2N5O3
CC(C1=CC(=C(C=C1)Cl)Cl)NC(=O)CN2C(=O)N3C(=N2)C=CC(=N3)OC
N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-(6-methoxy-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-{6-methoxy-3-oxo-2H,3H-[1,2,4]triazolo[4,3-b]pyridazin-2-yl}acetamide
null
null
null
InChI=1S/C25H29N5O6S2/c1-15(26)10-13-35-21-9-8-20-24(28-21)37-25(27-20)29-23(31)22(30-36-17-11-12-34-14-17)16-2-4-18(5-3-16)38(32,33)19-6-7-19/h2-5,8-9,15,17,19H,6-7,10-14,26H2,1H3,(H,27,29,31)/t15-,17+/m0/s1
BAAAYAVOSATMDE-DOTOQJQBSA-N
C[C@H](N)CCOC1=CC=C2N=C(NC(=O)C(=NO[C@@H]3CCOC3)C3=CC=C(C=C3)[S](=O)(=O)C3CC3)SC2=N1
C25H29N5O6S2
null
null
N-{5-[(3S)-3-aminobutoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl}-2-[4-(cyclopropanesulfonyl)phenyl]-2-{[(3R)-oxolan-3-yloxy]imino}acetamide
null
null
null
InChI=1S/C56H37NS/c1-55(2)46-21-9-5-16-38(46)42-28-26-36(32-50(42)55)57(52-25-13-20-44-45-30-34-14-3-4-15-35(34)31-53(45)58-54(44)52)37-27-29-43-41-19-8-12-24-49(41)56(51(43)33-37)47-22-10-6-17-39(47)40-18-7-11-23-48(40)56/h3-33H,1-2H3
BAACUVWHXIDQPI-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=C2C3=CC=CC=C3C3(C4=CC=CC=C4C4=CC=CC=C34)C2=C1)C1=C2SC3=CC4=CC=CC=C4C=C3C2=CC=C1
C56H37NS
null
null
N-(9,9-dimethyl-9H-fluoren-2-yl)-N-{9,9'-spirobi[fluoren]-2-yl}-17-thiatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaen-15-amine
null
null
null