Datasets:
PatSnap
/
chemical-structure

Dataset card Data Studio Files
xet
 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C11H11NS2/c1-12-9-4-6-10(7-5-9)14-11-3-2-8-13-11/h2-8,12H,1H3
ADYLXYYZNSSCBD-UHFFFAOYSA-N
CNC1=CC=C(C=C1)SC2=CC=CS2
C11H11NS2
CNC1=CC=C(C=C1)SC2=CC=CS2
N-methyl-4-thiophen-2-ylsulfanylaniline
N-methyl-4-(thiophen-2-ylsulfanyl)aniline
null
null
null
InChI=1S/C10H17Si.3CO.W.H/c1-4-9-11(2,3)10-7-5-6-8-10;3*1-2;;/h5-8H,4,9H2,1-3H3;;;;;/q-1;;;;+1;
ADYNSGPBIKIKQO-UHFFFAOYSA-N
[W++]1234(C#[O])(C#[O])(C#[O])([H-])[CH]5=[CH]1[C-]2([Si](CCC)(C)C)[CH]3=[CH]45
C13H18O3SiW
null
null
2-[dimethyl(propyl)silyl]-1-hydrogeniuide-1,1,1-tris(hydroxymethyl)-1-tungstapentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexa-3,5-dien-1-ium-1-ylium-2-uide
null
null
null
InChI=1S/C25H34N6O5S2/c1-23(2,3)20(33)28-22-29-31(21(34)24(4,5)6)25(37-22,18-10-8-7-9-11-18)17-27-38(35,36)15-14-30-13-12-26-19(30)16-32/h7-13,16,27H,14-15,17H2,1-6H3,(H,28,29,33)
ADYPRBAJNKHRPZ-UHFFFAOYSA-N
CC(C)(C)C(=O)NC1=NN(C(=O)C(C)(C)C)C(CN[S](=O)(=O)CCN2C=CN=C2C=O)(S1)C1=CC=CC=C1
C25H34N6O5S2
null
null
N-[4-(2,2-dimethylpropanoyl)-5-{[2-(2-formyl-1H-imidazol-1-yl)ethanesulfonamido]methyl}-5-phenyl-4,5-dihydro-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
null
null
null
InChI=1S/C16H18O/c1-16(2,3)15(11-17)14-9-8-12-6-4-5-7-13(12)10-14/h4-11,15H,1-3H3
ADYQLHOJVQSYCN-UHFFFAOYSA-N
CC(C)(C)C(C=O)C1=CC2=C(C=CC=C2)C=C1
C16H18O
null
null
3,3-dimethyl-2-(naphthalen-2-yl)butanal
null
null
null
InChI=1S/C11H17ClSi/c1-10(12)9-13(2,3)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3
ADYSMPCAHKCPTA-UHFFFAOYSA-N
CC(Cl)C[Si](C)(C)C1=CC=CC=C1
C11H17ClSi
null
null
(2-chloropropyl)dimethylphenylsilane
null
null
null
InChI=1S/C15H13N3/c1-18-11-14(13-9-5-6-10-15(13)18)17-16-12-7-3-2-4-8-12/h2-11H,1H3
ADYVEPBQHJUXJJ-UHFFFAOYSA-N
CN1C=C(C2=CC=CC=C21)N=NC3=CC=CC=C3
C15H13N3
CN1C=C(C2=CC=CC=C21)N=NC3=CC=CC=C3
(1-methylindol-3-yl)-phenyldiazene
1-methyl-3-(2-phenyldiazen-1-yl)-1H-indole
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002497","CHEMONTID:0002809","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0000410","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0004150"],"substituents":["N-alkylindole","Indole","Monocyclic benzene moiety","N-methylpyrrole","Subst...
null
null
InChI=1S/C26H36N8O2S/c27-25(28)31-11-3-6-21-24(36)33(13-10-17-7-8-18-4-1-2-5-19(18)14-17)15-22-34(21)23(35)20(16-37-22)9-12-32-26(29)30/h1-2,4-5,7-8,14,20-22H,3,6,9-13,15-16H2,(H4,27,28,31)(H4,29,30,32)/t20-,21+,22-/m1/s1
ADYXKLLICWPDPD-BHIFYINESA-N
C1[C@@H]2N([C@H](C(=O)N1CCC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N)C(=O)[C@@H](CS2)CCN=C(N)N
C26H36N8O2S
C1C2N(C(C(=O)N1CCC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N)C(=O)C(CS2)CCN=C(N)N
2-[3-[(3S,6S,9aR)-3-[2-(diaminomethylideneamino)ethyl]-8-(2-naphthalen-2-ylethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-b][1,3]thiazin-6-yl]propyl]guanidine
N-{3-[(3S,6S,9aR)-3-(2-carbamimidamidoethyl)-8-[2-(naphthalen-2-yl)ethyl]-4,7-dioxo-octahydropyrazino[2,1-b][1,3]thiazin-6-yl]propyl}guanidine
null
null
null
InChI=1S/C22H23N5O/c28-22(16-3-4-16)24-21-11-18-10-17(5-6-20(18)25-26-21)19-9-15(12-23-13-19)14-27-7-1-2-8-27/h5-6,9-13,16H,1-4,7-8,14H2,(H,24,26,28)
ADZDJVQJBJHXIF-UHFFFAOYSA-N
C1CCN(C1)CC2=CC(=CN=C2)C3=CC4=CC(=NN=C4C=C3)NC(=O)C5CC5
C22H23N5O
C1CCN(C1)CC2=CC(=CN=C2)C3=CC4=CC(=NN=C4C=C3)NC(=O)C5CC5
N-[6-[5-(pyrrolidin-1-ylmethyl)pyridin-3-yl]cinnolin-3-yl]cyclopropanecarboxamide
N-(6-{5-[(pyrrolidin-1-yl)methyl]pyridin-3-yl}cinnolin-3-yl)cyclopropanecarboxamide
null
null
null
InChI=1S/C100H132N20O28/c1-52(2)42-68(115-97(145)82(54(5)122)120-94(142)76(50-80(130)131)114-90(138)72(47-60-28-34-63(125)35-29-60)111-87(135)69(43-56-18-10-7-11-19-56)108-84(132)65-24-16-40-104-65)92(140)119-83(55(6)123)98(146)117-77(51-121)95(143)112-74(48-61-30-36-64(126)37-31-61)93(141)118-81(53(3)4)96(144)116-73(4...
ADZHCOBXFVUSMU-UHQUNSRBSA-N
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C...
C100H132N20O28
null
null
(2S)-5-carbamimidamido-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3R)-2-[(2S)-3-carboxy-2-[(2S)-3-(4-hydroxyphenyl)-2-[(2S)-3-phenyl-2-{[(2S)-pyrrolidin-2-yl]formamido}propanamido]propanamido]propanamido]-3-hydroxybutanamido]-4-methylpentanamido]-3-hydroxybutan...
null
null
null
InChI=1S/C45H70N14O10S2/c1-25(2)19-32(56-39(64)27(4)54-37(62)23-53-38(63)26(3)47)42(67)58-34(21-29-12-14-30(60)15-13-29)43(68)55-31(11-8-17-51-45(49)50)41(66)59-35(24-71-70-18-16-46)44(69)57-33(40(65)52-22-36(48)61)20-28-9-6-5-7-10-28/h5-7,9-10,12-15,25-27,31-35,60H,8,11,16-24,46-47H2,1-4H3,(H2,48,61)(H,52,65)(H,53,63)...
ADZHRQTWHDBAIJ-KZKZFMGMSA-N
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CSSCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(N)=O
C45H70N14O10S2
null
null
(2S)-N-[(1S)-1-{[(1S)-1-{[(1R)-2-[(2-aminoethyl)disulfanyl]-1-{[(1S)-1-[(carbamoylmethyl)carbamoyl]-2-phenylethyl]carbamoyl}ethyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]-2-[(2S)-2-{2-[(2S)-2-aminopropanamido]acetamido}propanamido]-4-methylpentanamide
null
null
null
InChI=1S/C58H38N4/c1-5-18-39(19-6-1)40-32-34-42(35-33-40)56-59-55(41-20-7-2-8-21-41)60-57(61-56)43-22-17-27-46(36-43)62-53-31-16-14-29-48(53)50-37-49-47-28-13-15-30-51(47)58(52(49)38-54(50)62,44-23-9-3-10-24-44)45-25-11-4-12-26-45/h1-38H
ADZMSNDEWYENOS-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=NC(=NC(=N3)C4=CC=CC=C4)C5=CC(=CC=C5)N6C7=CC=CC=C7C8=CC9=C(C=C86)C(C1=CC=CC=C19)(C1=CC=CC=C1)C1=CC=CC=C1
C58H38N4
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=NC(=NC(=N3)C4=CC=CC=C4)C5=CC(=CC=C5)N6C7=CC=CC=C7C8=CC9=C(C=C86)C(C1=CC=CC=C19)(C1=CC=CC=C1)C1=CC=CC=C1
7,7-diphenyl-5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indeno[2,1-b]carbazole
2-{[1,1'-biphenyl]-4-yl}-4-(3-{7,7-diphenyl-5H,7H-indeno[2,1-b]carbazol-5-yl}phenyl)-6-phenyl-1,3,5-triazine
null
null
null
InChI=1S/C21H24N2O6S/c1-20(2,26)10-6-5-7-15-8-9-17-16(13-15)14-23(18(17)24)12-11-21(3,19(25)22-27)30(4,28)29/h8-9,13,26-27H,11-12,14H2,1-4H3,(H,22,25)/t21-/m1/s1
ADZPIXYXMCPJLG-OAQYLSRUSA-N
C[C@@](CCN1CC2=C(C1=O)C=CC(=C2)C#CC#CC(C)(C)O)(C(=O)NO)S(=O)(=O)C
C21H24N2O6S
CC(C)(O)C#CC#Cc1ccc2c(c1)CN(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C2=O
(2R)-N-hydroxy-4-[6-(5-hydroxy-5-methylhexa-1,3-diynyl)-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonylbutanamide
(2R)-N-hydroxy-4-[5-(5-hydroxy-5-methylhexa-1,3-diyn-1-yl)-1-oxo-2,3-dihydro-1H-isoindol-2-yl]-2-methanesulfonyl-2-methylbutanamide
null
null
null
InChI=1S/C20H14F3N7O3S/c1-2-34(32,33)18-16(25-14-7-6-12(11-30(14)18)13-5-3-4-8-24-13)28-9-10-29-15(17(28)31)26-27-19(29)20(21,22)23/h3-11H,2H2,1H3
ADZQHVMHXDVELZ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=CN12)C1=CC=CC=N1)N1C=CN2C(=NN=C2C(F)(F)F)C1=O
C20H14F3N7O3S
null
null
7-[3-(ethanesulfonyl)-6-(pyridin-2-yl)imidazo[1,2-a]pyridin-2-yl]-3-(trifluoromethyl)-7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-8-one
null
null
null
InChI=1S/C17H11ClFN3O3/c1-11-7-21-16(22-8-11)25-14-4-3-13(19)12-9-24-17(10-20,15(12)14)23-6-2-5-18/h3-4,7-8H,6,9H2,1H3
ADZSJBVIIFWHIU-UHFFFAOYSA-N
CC1=CN=C(OC2=C3C(COC3(OCC#CCl)C#N)=C(F)C=C2)N=C1
C17H11ClFN3O3
null
null
1-[(3-chloroprop-2-yn-1-yl)oxy]-4-fluoro-7-[(5-methylpyrimidin-2-yl)oxy]-1,3-dihydro-2-benzofuran-1-carbonitrile
null
null
null
InChI=1S/C16H10ClF6NO/c1-25-7-9-5-24-6-11(17)13(9)14(15(19)20)8-2-3-10(12(18)4-8)16(21,22)23/h2-6H,7H2,1H3
ADZUVDPPUDHPPN-UHFFFAOYSA-N
COCC1=CN=CC(Cl)=C1C(=C(F)F)C1=CC(F)=C(C=C1)C(F)(F)F
C16H10ClF6NO
null
null
3-chloro-4-{2,2-difluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethenyl}-5-(methoxymethyl)pyridine
null
null
null
InChI=1S/C20H25F3N6O2S/c1-20(2,23)9-14-11-29-17-12(8-15(16(21)22)18(29)25-14)10-24-19(27-17)26-13-4-6-28(7-5-13)32(3,30)31/h8,10-11,13,16H,4-7,9H2,1-3H3,(H,24,26,27)
ADZVGFYWLYNJOP-UHFFFAOYSA-N
CC(C)(F)CC1=CN2C(=N1)C(=CC1=CN=C(NC3CCN(CC3)[S](C)(=O)=O)N=C21)C(F)F
C20H25F3N6O2S
null
null
7-(difluoromethyl)-4-(2-fluoro-2-methylpropyl)-N-(1-methanesulfonylpiperidin-4-yl)-2,5,11,13-tetraazatricyclo[7.4.0.0²,⁶]trideca-1(13),3,5,7,9,11-hexaen-12-amine
null
null
null
InChI=1S/C23H24F5N5O/c1-13(2)16-10-14(4-7-18(16)33-9-8-19(29-33)23(26,27)28)11-32(15-5-6-15)22(34)17-12-31(3)30-20(17)21(24)25/h4,7-10,12-13,15,21H,5-6,11H2,1-3H3
AEACMSUNPVHOQT-UHFFFAOYSA-N
CC(C)C1=C(C=CC(CN(C2CC2)C(=O)C2=CN(C)N=C2C(F)F)=C1)N1C=CC(=N1)C(F)(F)F
C23H24F5N5O
null
null
N-cyclopropyl-3-(difluoromethyl)-1-methyl-N-{[3-(propan-2-yl)-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl]methyl}-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C20H14FN3/c1-23-17-5-3-2-4-15(17)16-10-11-24-18(12-22-20(24)19(16)23)13-6-8-14(21)9-7-13/h2-12H,1H3
AEAGBBHJPUCCPM-UHFFFAOYSA-N
CN1C2=CC=CC=C2C3=C1C4=NC=C(N4C=C3)C5=CC=C(C=C5)F
C20H14FN3
CN1C2=CC=CC=C2C3=C1C4=NC=C(N4C=C3)C5=CC=C(C=C5)F
5-(4-fluorophenyl)-16-methyl-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene
5-(4-fluorophenyl)-16-methyl-3,6,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(9),2,4,7,10,12,14-heptaene
null
null
null
InChI=1S/C67H121N13O12/c1-25-27-28-44(15)56(81)55-60(85)71-47(26-2)62(87)73(18)48(29-32-80-33-30-68-31-34-80)63(88)77(22)53(42(11)12)59(84)72-52(41(9)10)66(91)74(19)49(35-38(3)4)58(83)69-45(16)57(82)70-46(17)61(86)75(20)50(36-39(5)6)64(89)76(21)51(37-40(7)8)65(90)78(23)54(43(13)14)67(92)79(55)24/h25,27,38-56,68,81H,26,...
AEAKNURNDZDBTQ-IVYDFHOESA-N
[H][C@@]1([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CCN2CCNCC2)N(C)C(=O)[C@H](CC)NC1=O)C(C)C
C67H121N13O12
null
null
(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-27-[2-(piperazin-1-yl)ethyl]-3,21,24-tris(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone
null
null
null
InChI=1S/C19H14F3N7O2S/c1-11-27-10-29(28-11)14-7-17(32(23,30)31)18(26-9-14)15-3-2-12(8-25-15)16-6-13(4-5-24-16)19(20,21)22/h2-10H,1H3,(H2,23,30,31)
AEAMKHWHJDJHPM-UHFFFAOYSA-N
CC1=NN(C=N1)C1=CC(=C(N=C1)C1=CC=C(C=N1)C1=CC(=CC=N1)C(F)(F)F)[S](N)(=O)=O
C19H14F3N7O2S
CC1=NN(C=N1)C1=CC(=C(N=C1)C1=CC=C(C=N1)C1=CC(=CC=N1)C(F)(F)F)S(N)(=O)=O
null
5-(3-methyl-1H-1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)-[2,3'-bipyridin]-6'-yl]pyridine-3-sulfonamide
null
null
null
InChI=1S/C21H21N5O3/c1-15-4-2-3-5-17(15)23-21(27)25-24-18(8-10-26-11-9-22-13-26)16-6-7-19-20(12-16)29-14-28-19/h2-7,9,11-13H,8,10,14H2,1H3,(H2,23,25,27)/b24-18+
AEANPAXGDYNKIN-HKOYGPOVSA-N
CC1=C(NC(=O)N\N=C(/CCN2C=CN=C2)C2=CC=C3OCOC3=C2)C=CC=C1
C21H21N5O3
CC1=C(NC(=O)NN=C(CCN2C=CN=C2)C2=CC=C3OCOC3=C2)C=CC=C1
null
3-[(E)-[1-(2H-1,3-benzodioxol-5-yl)-3-(1H-imidazol-1-yl)propylidene]amino]-1-(2-methylphenyl)urea
null
null
null
InChI=1S/C25H33IN2O4/c1-8-31-19-13-11-12-18(16-19)22(17(2)3)28(27(7)24(30)32-25(4,5)6)23(29)20-14-9-10-15-21(20)26/h9-17,22H,8H2,1-7H3
AEAPEUFVKRVXTP-UHFFFAOYSA-N
CCOC1=CC=CC(=C1)C(C(C)C)N(N(C)C(=O)OC(C)(C)C)C(=O)C1=C(I)C=CC=C1
C25H33IN2O4
null
null
N'-[(tert-butoxy)carbonyl]-N-[1-(3-ethoxyphenyl)-2-methylpropyl]-2-iodo-N'-methylbenzohydrazide
null
null
null
InChI=1S/C18H22N2O5/c21-17-15(18(22)20-25-11-5-2-1-3-6-11)13(9-19-17)12-7-4-8-14-16(12)24-10-23-14/h4,7-8,11,13,15H,1-3,5-6,9-10H2,(H,19,21)(H,20,22)
AEAPRGCIGDVXJW-UHFFFAOYSA-N
O=C(NOC1CCCCC1)C1C(CNC1=O)C1=C2OCOC2=CC=C1
C18H22N2O5
null
null
4-(2H-1,3-benzodioxol-4-yl)-N-(cyclohexyloxy)-2-oxopyrrolidine-3-carboxamide
null
null
null
InChI=1S/C25H26N12O5S2/c26-23-31-15-37(32-23)17-35(19-3-7-21(8-4-19)43(39,40)33-24-27-11-1-12-28-24)16-36(18-38)20-5-9-22(10-6-20)44(41,42)34-25-29-13-2-14-30-25/h1-15,38H,16-18H2,(H2,26,32)(H,27,28,33)(H,29,30,34)
AEAWOTLQMWVEFP-UHFFFAOYSA-N
NC1=NN(CN(CN(CO)C2=CC=C(C=C2)[S](=O)(=O)NC2=NC=CC=N2)C2=CC=C(C=C2)[S](=O)(=O)NC2=NC=CC=N2)C=N1
C25H26N12O5S2
null
null
4-[({[(3-amino-1H-1,2,4-triazol-1-yl)methyl]({4-[(pyrimidin-2-yl)sulfamoyl]phenyl})amino}methyl)(hydroxymethyl)amino]-N-(pyrimidin-2-yl)benzene-1-sulfonamide
null
null
null
InChI=1S/C21H19FN2S/c1-24-14-21(16-10-11-16,13-12-15-6-3-2-4-7-15)19-17(22)8-5-9-18(19)23-20(24)25/h2-9,16H,10-11,14H2,1H3,(H,23,25)/t21-/m0/s1
AEAWQVWGUMGQFM-NRFANRHFSA-N
CN1C[C@@](C#CC2=CC=CC=C2)(C2CC2)C2=C(F)C=CC=C2NC1=S
C21H19FN2S
CN1CC(C#CC2=CC=CC=C2)(C2CC2)C2=C(F)C=CC=C2NC1=S
null
(5R)-5-cyclopropyl-6-fluoro-3-methyl-5-(2-phenylethynyl)-2,3,4,5-tetrahydro-1H-1,3-benzodiazepine-2-thione
null
null
null
InChI=1S/C18H23ClF2N2O3S/c1-18(2,3)26-17(24)23-8-4-5-12(23)10-25-16(27)22-11-6-7-13(15(20)21)14(19)9-11/h6-7,9,12,15H,4-5,8,10H2,1-3H3,(H,22,27)
AEAXDWBAKVKYMN-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCCC1COC(=S)NC1=CC(Cl)=C(C=C1)C(F)F
C18H23ClF2N2O3S
CC(C)(C)OC(=O)N1CCCC1COC(=S)NC1=CC(Cl)=C(C=C1)C(F)F
null
tert-butyl 2-[({[3-chloro-4-(difluoromethyl)phenyl]carbamothioyl}oxy)methyl]pyrrolidine-1-carboxylate
null
null
null
InChI=1S/C49H32N4/c1-5-17-33(18-6-1)37-29-30-45-42(31-37)39-26-15-16-28-44(39)53(45)46-40-27-14-13-25-38(40)43(32-41(46)34-19-7-2-8-20-34)49-51-47(35-21-9-3-10-22-35)50-48(52-49)36-23-11-4-12-24-36/h1-32H/i2D,7D,8D,13D,14D,19D,20D,25D,27D,32D
AEBBMECMSIQDOO-ZTDICSQISA-N
[2H]C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1=C(N2C3=CC=CC=C3C3=CC(=CC=C23)C2=CC=CC=C2)C2=C(C([2H])=C([2H])C([2H])=C2[2H])C(=C1[2H])C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1
C49H32N4
[2H]C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1=C(N2C3=CC=CC=C3C3=CC(=CC=C23)C2=CC=CC=C2)C2=C(C([2H])=C([2H])C([2H])=C2[2H])C(=C1[2H])C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1
null
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[(2,3,4,5,6-²H₅)phenyl](3,5,6,7,8-²H₅)naphthalen-1-yl]-3-phenyl-9H-carbazole
null
null
null
InChI=1S/C20H17Cl2FN2O3/c1-3-12-18(24-25(2)19(12)23)11-7-8-17(16(22)9-11)28-10-14-13(20(26)27)5-4-6-15(14)21/h4-9H,3,10H2,1-2H3,(H,26,27)
AEBKHOOTTSSBNG-UHFFFAOYSA-N
CCC1=C(F)N(C)N=C1C1=CC(Cl)=C(OCC2=C(C=CC=C2Cl)C(O)=O)C=C1
C20H17Cl2FN2O3
CCC1=C(F)N(C)N=C1C1=CC(Cl)=C(OCC2=C(C=CC=C2Cl)C(O)=O)C=C1
null
3-chloro-2-{[2-chloro-4-(4-ethyl-5-fluoro-1-methyl-1H-pyrazol-3-yl)phenoxy]methyl}benzoic acid
null
null
null
InChI=1S/C51H86N12O13/c1-27(2)20-37(47(71)61-40(51(75)76)22-29(5)6)58-44(68)35(16-10-12-18-52)57-49(73)41(26-65)62-45(69)36(17-11-13-19-53)56-48(72)39(23-31-24-55-34-15-9-8-14-32(31)34)59-46(70)38(21-28(3)4)60-50(74)42(30(7)66)63-43(67)33(54)25-64/h8-9,14-15,24,27-30,33,35-42,55,64-66H,10-13,16-23,25-26,52-54H2,1-7H3,(...
AEBKXXKMQJHVOF-NHGMOQAUSA-N
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)[C@@H](C)O)C(O)=O
C51H86N12O13
null
null
(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-hydroxybutanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]hexanamido]-3-hydroxypropanamido]hexanamido]-4-methylpentanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C15H12ClF5N4O/c1-7-22-5-10-12(24-7)25-11-9(3-8(16)4-23-11)15(10,13(2,17)18)26-6-14(19,20)21/h3-5H,6H2,1-2H3,(H,22,23,24,25)
AEBLIJNWVQXXNT-UHFFFAOYSA-N
CC1=NC=C2C(NC3=NC=C(Cl)C=C3C2(OCC(F)(F)F)C(C)(F)F)=N1
C15H12ClF5N4O
null
null
7-chloro-5-(1,1-difluoroethyl)-2-methyl-5-(2,2,2-trifluoroethoxy)-5H,10H-pyrimido[4,5-b]1,8-naphthyridine
null
null
null
InChI=1S/C20H26Si/c1-5-6-15-20(21(2,3)4)18-13-9-7-11-16(18)17-12-8-10-14-19(17)20/h7-14H,5-6,15H2,1-4H3
AEBQDRPEWBJVSO-UHFFFAOYSA-N
CCCCC1(C2=CC=CC=C2C3=CC=CC=C31)[Si](C)(C)C
C20H26Si
CCCCC1(C2=CC=CC=C2C3=CC=CC=C31)[Si](C)(C)C
(9-butylfluoren-9-yl)-trimethylsilane
(9-butyl-9H-fluoren-9-yl)trimethylsilane
{"alternativeParents":["CHEMONTID:0004150","CHEMONTID:0003195"],"directParent":"CHEMONTID:0000020","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","substituents":["Fluorene","Hydrocarbon derivative","Organosilicon compound","Alkylsilane","Organic metalloid m...
null
null
InChI=1S/C31H49F2NO3/c1-6-8-10-12-16-31(5,29(32)33)22-19-25(35)27-23-18-21(28(36)34-17-13-11-9-7-2)14-15-24(23)30(3,4)37-26(27)20-22/h19-21,23-24,29,35H,6-18H2,1-5H3,(H,34,36)/t21-,23+,24+,31?/m0/s1
AEBWNPNSOMRACT-SOCPNFBQSA-N
[H][C@@]12C[C@H](CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(CCCCCC)C(F)F)C(=O)NCCCCCC
C31H49F2NO3
null
null
(6aR,9S,10aR)-3-(1,1-difluoro-2-methyloctan-2-yl)-N-hexyl-1-hydroxy-6,6-dimethyl-6H,6aH,7H,8H,9H,10H,10aH-benzo[c]isochromene-9-carboxamide
null
null
null
InChI=1S/C33H46N4O6/c1-5-42-30(40)33-18-24(33)15-9-7-6-8-10-16-26(34-31(41)43-32(2,3)4)29(39)37-21-25(17-27(37)28(38)35-33)36-19-22-13-11-12-14-23(22)20-36/h9,11-15,24-27H,5-8,10,16-21H2,1-4H3,(H,34,41)(H,35,38)/t24-,25-,26+,27+,33-/m1/s1
AEBYEFQQLVOELB-QVBAXVRJSA-N
[H][C@@]12C[C@]1(NC(=O)[C@]1([H])C[C@H](CN1C(=O)[C@H](CCCCCC=C2)NC(=O)OC(C)(C)C)N1CC2=CC=CC=C2C1)C(=O)OCC
C33H46N4O6
[H]C12CC1(NC(=O)C1([H])CC(CN1C(=O)C(CCCCCC=C2)NC(=O)OC(C)(C)C)N1CC2=CC=CC=C2C1)C(=O)OCC
null
ethyl (1S,4R,6S,14S,18R)-14-{[(tert-butoxy)carbonyl]amino}-18-(2,3-dihydro-1H-isoindol-2-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.0⁴,⁶]nonadec-7-ene-4-carboxylate
null
null
null
InChI=1S/C29H54O8P2/c1-6-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-28(36-38(30,32-7-2)33-8-3)26-29(25-27)37-39(31,34-9-4)35-10-5/h24-26H,6-23H2,1-5H3
AECBVMLRQODDRD-UHFFFAOYSA-N
CCCCCCCCCCCCCCCC1=CC(O[P](=O)(OCC)OCC)=CC(O[P](=O)(OCC)OCC)=C1
C29H54O8P2
CCCCCCCCCCCCCCCC1=CC(=CC(=C1)O[P+]([O-])(OCC)OCC)O[P+]([O-])(OCC)OCC
1,3-bis[[diethoxy(oxido)phosphaniumyl]oxy]-5-pentadecylbenzene
3-[(diethoxyphosphoryl)oxy]-5-pentadecylphenyl diethyl phosphate
null
null
null
InChI=1S/C24H23F5N6O3S/c1-5-37-19-8-6-7-18(35-23(36)34(4)31-32-35)15(19)12-39-20-9-13(2)14(10-16(20)24(27,28)29)17-11-21(33(3)30-17)38-22(25)26/h6-11,22H,5,12H2,1-4H3
AECGXCFTXKDKBE-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1CSC1=C(C=C(C2=NN(C)C(OC(F)F)=C2)C(C)=C1)C(F)(F)F
C24H23F5N6O3S
null
null
1-{2-[({4-[5-(difluoromethoxy)-1-methyl-1H-pyrazol-3-yl]-5-methyl-2-(trifluoromethyl)phenyl}sulfanyl)methyl]-3-ethoxyphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C11H19Cl/c1-10-6-2-4-8-11(10,12)9-5-3-7-10/h2-9H2,1H3
AECMHLWDDHFSPV-UHFFFAOYSA-N
CC12CCCCC1(CCCC2)Cl
C11H19Cl
CC12CCCCC1(CCCC2)Cl
4a-chloro-8a-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene
4a-chloro-8a-methyl-decahydronaphthalene
{"alternativeParents":["CHEMONTID:0004150","CHEMONTID:0001026"],"directParent":"CHEMONTID:0001516","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homopolycyclic compounds","substituents":["Hydrocarbon derivative","Organochloride","Alkyl halide","Alkyl chloride","Aliphatic homopolyc...
null
null
InChI=1S/C25H16BrCl2N3O3S/c1-34-20-9-6-15(11-18(20)14-4-7-16(26)8-5-14)21-23(32)30-10-2-3-19(27)22(30)31(24(21)33)13-17-12-29-25(28)35-17/h2-12H,13H2,1H3
AECSFQPBTJQLMC-UHFFFAOYSA-N
COC1=C(C=C(C=C1)[C-]1C(=O)N2C=CC=C(Cl)C2=[N+](CC2=CN=C(Cl)S2)C1=O)C1=CC=C(Br)C=C1
C25H16BrCl2N3O3S
null
null
3-{4'-bromo-6-methoxy-[1,1'-biphenyl]-3-yl}-9-chloro-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2,4-dioxo-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C28H26FN5S/c1-18(2)23-5-3-4-6-26(23)30-28(35)32-31-27-14-8-19-17-20(7-13-24(19)27)25-15-16-34(33-25)22-11-9-21(29)10-12-22/h3-7,9-13,15-18H,8,14H2,1-2H3,(H2,30,32,35)
AECUZIIPGVQPKF-UHFFFAOYSA-N
CC(C)C1=C(NC(=S)NN=C2CCC3=CC(=CC=C23)C2=NN(C=C2)C2=CC=C(F)C=C2)C=CC=C1
C28H26FN5S
null
null
3-({5-[1-(4-fluorophenyl)-1H-pyrazol-3-yl]-2,3-dihydro-1H-inden-1-ylidene}amino)-1-[2-(propan-2-yl)phenyl]thiourea
null
null
null
InChI=1S/C15H16F3N7O4S/c1-8(2)24(30(3,27)28)6-11-21-22-12-9(13(26)20-14-23-19-7-29-14)4-5-10(25(11)12)15(16,17)18/h4-5,7-8H,6H2,1-3H3,(H,20,23,26)
AEDATEKNLDCCBV-UHFFFAOYSA-N
CC(C)N(CC1=NN=C2N1C(=CC=C2C(=O)NC1=NN=CO1)C(F)(F)F)[S](C)(=O)=O
C15H16F3N7O4S
null
null
N-(1,3,4-oxadiazol-2-yl)-3-{[N-(propan-2-yl)methanesulfonamido]methyl}-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
null
null
null
InChI=1S/C32H34ClF4N3O5S/c1-31(2,3)27(28(42)38-22-13-9-8-12-19(22)29(43)45-17-18-10-6-5-7-11-18)46-24-15-23(21(34)14-20(24)33)40-26(41)16-25(32(35,36)37)39(4)30(40)44/h5-7,10-11,14-16,19,22,27H,8-9,12-13,17H2,1-4H3,(H,38,42)
AEDDURBVYMDKJJ-UHFFFAOYSA-N
CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=CC(SC(C(=O)NC2CCCCC2C(=O)OCC2=CC=CC=C2)C(C)(C)C)=C(Cl)C=C1F
C32H34ClF4N3O5S
null
null
benzyl 2-[2-({2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenyl}sulfanyl)-3,3-dimethylbutanamido]cyclohexane-1-carboxylate
null
null
null
InChI=1S/C17H24N4O5/c1-2-3-6-13(11-15-7-4-5-10-26-15)18-19-16-9-8-14(20(22)23)12-17(16)21(24)25/h8-9,12,15,19H,2-7,10-11H2,1H3
AEDGBBPHYOQTHP-UHFFFAOYSA-N
CCCCC(CC1CCCCO1)=NNC1=C(C=C(C=C1)[N](=O)=O)[N](=O)=O
C17H24N4O5
null
null
1-(2,4-dinitrophenyl)-2-[1-(oxan-2-yl)hexan-2-ylidene]hydrazine
null
null
null
InChI=1S/C17H30N6O3/c1-3-4-10-26-16-21-14(18)13-15(22-16)23(17(20-13)24-2)9-6-8-19-12-7-5-11-25-12/h12,17,19-20H,3-11H2,1-2H3,(H2,18,21,22)/t12-,17?/m0/s1
AEDKBNHTASZSCJ-WHUIICBVSA-N
CCCCOC1=NC(=C2C(=N1)N(C(N2)OC)CCCN[C@@H]3CCCO3)N
C17H30N6O3
CCCCOC1=NC(=C2C(=N1)N(C(N2)OC)CCCNC3CCCO3)N
2-butoxy-8-methoxy-9-[3-[[(2S)-oxolan-2-yl]amino]propyl]-7,8-dihydropurin-6-amine
2-butoxy-8-methoxy-9-(3-{[(2S)-oxolan-2-yl]amino}propyl)-8,9-dihydro-7H-purin-6-amine
{"alternativeParents":["CHEMONTID:0003901","CHEMONTID:0001262","CHEMONTID:0000128","CHEMONTID:0003886","CHEMONTID:0001967","CHEMONTID:0004144","CHEMONTID:0001236","CHEMONTID:0001088","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001797","intermediateNodes":[...
{"ep":2,"jp":2,"us":1,"wo":1}
null
InChI=1S/C22H15ClF6N4O3S2/c1-32-20(34)33(31-30-32)15-4-3-5-17(38-22(27,28)29)12(15)10-35-16-7-6-11(8-13(16)21(24,25)26)19-14(23)9-18(36-19)37-2/h3-9H,10H2,1-2H3
AEDLCXKYCGYWEP-UHFFFAOYSA-N
CSC1=CC(Cl)=C(O1)C1=CC(=C(OCC2=C(C=CC=C2SC(F)(F)F)N2N=NN(C)C2=O)C=C1)C(F)(F)F
C22H15ClF6N4O3S2
null
null
1-[2-({4-[3-chloro-5-(methylsulfanyl)furan-2-yl]-2-(trifluoromethyl)phenoxy}methyl)-3-[(trifluoromethyl)sulfanyl]phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H15ClF2N4/c1-10-16(17-14(21)7-11(9-23)8-15(17)22)19(26(2)25-10)18(24)12-3-5-13(20)6-4-12/h3-8,18H,24H2,1-2H3
AEDLFVRJQDYZTJ-UHFFFAOYSA-N
CN1N=C(C)C(=C1C(N)C1=CC=C(Cl)C=C1)C1=C(F)C=C(C=C1F)C#N
C19H15ClF2N4
null
null
4-{5-[amino(4-chlorophenyl)methyl]-1,3-dimethyl-1H-pyrazol-4-yl}-3,5-difluorobenzonitrile
null
null
null
InChI=1S/C30H25ClF3N3O2/c1-18(2)39-30(38)24(16-36)28(37-17-19-7-4-3-5-8-19)14-22(21-9-6-10-26(32)29(21)34)23(15-35)20-11-12-25(31)27(33)13-20/h3-13,18,22-24H,14,17H2,1-2H3
AEDPIDHYKNWQGX-UHFFFAOYSA-N
CC(C)OC(=O)C(C#N)C(CC(C(C#N)C1=CC(F)=C(Cl)C=C1)C1=C(F)C(F)=CC=C1)=NCC1=CC=CC=C1
C30H25ClF3N3O2
null
null
propan-2-yl 3-(benzylimino)-6-(4-chloro-3-fluorophenyl)-2,6-dicyano-5-(2,3-difluorophenyl)hexanoate
null
null
null
InChI=1S/C14H20O2S/c1-12-7-5-6-10-14(12)17(15,16)11-13-8-3-2-4-9-13/h2-4,8-9,12,14H,5-7,10-11H2,1H3/t12-,14-/m0/s1
AEDQMPGCIOMPDL-QSKWDSTQSA-N
C[C@H]1CCCC[C@@H]1[S](=O)(=O)CC1=CC=CC=C1
C14H20O2S
CC1CCCCC1S(=O)(=O)CC1=CC=CC=C1
null
({[(1S,2S)-2-methylcyclohexyl]sulfonyl}methyl)benzene
null
null
null
InChI=1S/C23H24F7N5O3S/c1-5-10-34-13-15(16(36)12-19(34)33(4)23(29,30)21(24,25)22(26,27)28)20-17(39(37,38)6-2)7-8-18(31-20)35-11-9-14(3)32-35/h7-9,11-13H,5-6,10H2,1-4H3
AEDUHMIXUQAYNZ-UHFFFAOYSA-N
CCCN1C=C(C(=O)C=C1N(C)C(F)(F)C(F)(F)C(F)(F)F)C1=C(C=CC(=N1)N1C=CC(C)=N1)[S](=O)(=O)CC
C23H24F7N5O3S
CCCN1C=C(C(=O)C=C1N(C)C(F)(F)C(F)(F)C(F)(F)F)C1=C(C=CC(=N1)N1C=CC(C)=N1)S(=O)(=O)CC
null
3-(ethanesulfonyl)-6'-[(1,1,2,2,3,3,3-heptafluoropropyl)(methyl)amino]-6-(3-methyl-1H-pyrazol-1-yl)-1'-propyl-1',4'-dihydro-[2,3'-bipyridin]-4'-one
null
null
null
InChI=1S/C14H9ClN4O3/c15-12-3-10-8(5-18-12)13-11(6-20-10)21-14(22-13)9(4-16)19-2-1-17-7-19/h1-3,5,7,11,13H,6H2
AEDXKVSDBVMTOM-UHFFFAOYSA-N
ClC1=NC=C2C3OC(OC3COC2=C1)=C(C#N)N1C=CN=C1
C14H9ClN4O3
null
null
2-{11-chloro-3,5,8-trioxa-12-azatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-4-ylidene}-2-(1H-imidazol-1-yl)acetonitrile
null
null
null
InChI=1S/C40H50O4Si2/c1-39(2,3)45(34-22-12-8-13-23-34,35-24-14-9-15-25-35)43-30-20-21-33(31-38(41)42-7)32-44-46(40(4,5)6,36-26-16-10-17-27-36)37-28-18-11-19-29-37/h8-29,33H,30-32H2,1-7H3/b21-20+/t33-/m1/s1
AEEDXGYJGUICOI-ZCHVTYOLSA-N
COC(=O)C[C@H](CO[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C)\C=C\CO[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C
C40H50O4Si2
COC(=O)CC(CO[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C)C=CCO[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C
null
methyl (3S,4E)-6-[(tert-butyldiphenylsilyl)oxy]-3-{[(tert-butyldiphenylsilyl)oxy]methyl}hex-4-enoate
null
null
null
InChI=1S/C24H21FN4O4/c1-14-4-6-18(25)17(10-14)23-22(19-8-9-26-13-27-19)24(33-29-23)28-21(30)12-15-11-16(31-2)5-7-20(15)32-3/h4-11,13H,12H2,1-3H3,(H,28,30)
AEEIBWLRWLSDJX-UHFFFAOYSA-N
COC1=CC(CC(=O)NC2=C(C(=NO2)C2=C(F)C=CC(C)=C2)C2=NC=NC=C2)=C(OC)C=C1
C24H21FN4O4
COC1=CC(CC(=O)NC2=C(C(=NO2)C2=C(F)C=CC(C)=C2)C2=NC=NC=C2)=C(OC)C=C1
2-(2,5-dimethoxyphenyl)-N-[3-(2-fluoro-5-methylphenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]acetamide
2-(2,5-dimethoxyphenyl)-N-[3-(2-fluoro-5-methylphenyl)-4-(pyrimidin-4-yl)-1,2-oxazol-5-yl]acetamide
{"alternativeParents":["CHEMONTID:0002363","CHEMONTID:0000138","CHEMONTID:0003282","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0001100","CHEMONTID:0001091","CHEMONTID:0001031","CHEMONTID:0000075","CHEMONTID:0000081","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:000151...
{"cn":1,"ep":2,"us":1}
null
InChI=1S/C21H20FN3O2/c1-27-13-8-6-12(7-9-13)20-24-18-15(22)11-10-14-19(18)25(20)17-5-3-2-4-16(17)23-21(14)26/h6-11,16-17H,2-5H2,1H3,(H,23,26)
AEEIPKIMUZQRTG-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=NC2=C(F)C=CC3=C2N1C1CCCCC1NC3=O
C21H20FN3O2
null
null
13-fluoro-16-(4-methoxyphenyl)-1,8,15-triazatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-10(17),11,13,15-tetraen-9-one
null
null
null
InChI=1S/C23H30O4/c1-14(24)23(27-15(2)25)12-10-21-20-7-5-16-13-17(26-4)6-8-18(16)19(20)9-11-22(21,23)3/h6,8,13,19-21H,5,7,9-12H2,1-4H3/t19-,20-,21+,22+,23-/m1/s1
AEEKKNCIWZUWLV-MHMIHQHRSA-N
[H][C@@]12CC[C@@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC)C=C3CC[C@@]21[H]
C23H30O4
[H]C12CCC(OC(C)=O)(C(C)=O)C1(C)CCC1([H])C3=CC=C(OC)C=C3CCC21[H]
[(8R,9S,13S,14S,17S)-17-acetyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
(1S,3aS,3bR,9bS,11aS)-1-acetyl-7-methoxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate
null
{"de":1,"jp":2}
null
InChI=1S/C12H10F4N2O/c13-11(2-1-3-11)9-6-18-8(5-17)4-10(9)19-7-12(14,15)16/h4,6H,1-3,7H2
AEELHDCTXGFUOS-UHFFFAOYSA-N
FC(F)(F)COC1=CC(=NC=C1C1(F)CCC1)C#N
C12H10F4N2O
C1CC(C1)(C2=C(C=C(N=C2)C#N)OCC(F)(F)F)F
5-(1-fluorocyclobutyl)-4-(2,2,2-trifluoroethoxy)pyridine-2-carbonitrile
5-(1-fluorocyclobutyl)-4-(2,2,2-trifluoroethoxy)pyridine-2-carbonitrile
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0001027"],"substituents":["Alkyl aryl ether","Pyridine","Heteroaromatic compound","Carbonitrile","Nitrile","Organoheterocyclic compound","Azacy...
{"tw":1,"jp":1,"wo":1,"cn":1,"us":2}
null
InChI=1S/C14H12Cl2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8,13-14,17-18H/t13-,14-/m0/s1
AEEMNDIKABIBHP-ZCWZLOQUSA-N
O[C@H]([C@@H](O)C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1
C14H12Cl2O2
OC(C(O)C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1
(1S,2S)-1,2-bis(4-chlorophenyl)ethane-1,2-diol
(1S,2S)-1,2-bis(4-chlorophenyl)ethane-1,2-diol
{"alternativeParents":["CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0001661","CHEMONTID:0002467","CHEMONTID:0001516","CHEMONTID:0004150","CHEMONTID:0003073"],"directParent":"CHEMONTID:0000253","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","substituen...
null
null
InChI=1S/C18H18ClN3O3/c1-13(14-6-4-7-15(19)10-14)21-20-11-16-8-5-9-22(16)17(12-24-2)18(23)25-3/h4-12H,1-3H3
AEEOYDOZMFRXOL-UHFFFAOYSA-N
COC=C(N1C=CC=C1C=NN=C(C)C1=CC(Cl)=CC=C1)C(=O)OC
C18H18ClN3O3
null
null
methyl 2-[2-({2-[1-(3-chlorophenyl)ethylidene]hydrazin-1-ylidene}methyl)-1H-pyrrol-1-yl]-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C32H23ClN2O3/c33-27-19-16-23(17-20-27)18-21-29(34-31(36)26-14-8-3-9-15-26)35-30(25-12-6-2-7-13-25)28(32(37)38-35)22-24-10-4-1-5-11-24/h1-17,19-20,29H,22H2,(H,34,36)/t29-/m0/s1
AEEPSEYEDWNLPM-LJAQVGFWSA-N
ClC1=CC=C(C=C1)C#C[C@@H](NC(=O)C1=CC=CC=C1)N1OC(=O)C(CC2=CC=CC=C2)=C1C1=CC=CC=C1
C32H23ClN2O3
null
null
N-[(1S)-1-(4-benzyl-5-oxo-3-phenyl-2,5-dihydro-1,2-oxazol-2-yl)-3-(4-chlorophenyl)prop-2-yn-1-yl]benzamide
null
null
null
InChI=1S/C19H19N3O3/c1-14(23)21(16-12-8-5-9-13-16)22-17(24)19(2,20-18(22)25-3)15-10-6-4-7-11-15/h4-13H,1-3H3
AEEPVWOQYILNLU-UHFFFAOYSA-N
COC1=NC(C)(C(=O)N1N(C(C)=O)C1=CC=CC=C1)C1=CC=CC=C1
C19H19N3O3
null
null
N-(2-methoxy-4-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-imidazol-1-yl)-N-phenylacetamide
null
null
null
InChI=1S/C21H24ClN5O4S/c22-21-24-18(26-8-6-13(7-9-26)32-12-4-2-1-3-5-12)15-19(25-21)27(11-23-15)20-17(30)16(29)14(10-28)31-20/h1-5,11,13-14,16-17,20,28-30H,6-10H2/t14-,16-,17-,20-/m1/s1
AEEQJEIAPBEPIF-WVSUBDOOSA-N
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N=C(Cl)N=C12)N1CCC(CC1)SC1=CC=CC=C1
C21H24ClN5O4S
OCC1OC(C(O)C1O)N1C=NC2=C(N=C(Cl)N=C12)N1CCC(CC1)SC1=CC=CC=C1
null
(2R,3R,4S,5R)-2-{2-chloro-6-[4-(phenylsulfanyl)piperidin-1-yl]-9H-purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol
null
null
null
InChI=1S/C11H6ClNO2/c12-5-8-4-9(14)11-7(6-13)2-1-3-10(11)15-8/h1-4H,5H2
AEEVLVOGWVSABJ-UHFFFAOYSA-N
ClCC1=CC(=O)C2=C(C=CC=C2O1)C#N
C11H6ClNO2
null
null
2-(chloromethyl)-4-oxo-4H-chromene-5-carbonitrile
null
null
null
InChI=1S/C57H82N12O20/c1-6-29(4)47(67-49(80)35(58)17-19-42(59)73)54(85)65-39(23-31-9-13-33(71)14-10-31)56(87)69-21-7-8-41(69)53(84)61-27-44(75)63-38(25-46(78)79)50(81)60-26-43(74)62-36(18-20-45(76)77)51(82)68-48(30(5)70)55(86)64-37(22-28(2)3)52(83)66-40(57(88)89)24-32-11-15-34(72)16-12-32/h9-16,28-30,35-41,47-48,70-72H...
AEEWNGGDKJLHGF-ISCCXBMHSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C57H82N12O20
null
null
(4S)-4-{2-[(2S)-2-(2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-methylpentanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}acetamido)-3-carboxypropanamido]acetamido}-4-{[(1S,2R)-1-{[(1S)-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxypropy...
null
null
null
InChI=1S/C24H18ClNO3/c1-12-6-3-4-8-14(12)18-21(27)19-20(22(18)28)24(2)10-15(23(19)29-24)17-13(11-26)7-5-9-16(17)25/h3-10,19-20,23,27H,1-2H3
AEFAKIXVCOGRPL-UHFFFAOYSA-N
CC1=C(C=CC=C1)C1=C(O)C2C3OC(C)(C=C3C3=C(C=CC=C3Cl)C#N)C2C1=O
C24H18ClNO3
CC1=C(C=CC=C1)C1=C(O)C2C3OC(C)(C=C3C3=C(C=CC=C3Cl)C#N)C2C1=O
null
3-chloro-2-[5-hydroxy-1-methyl-4-(2-methylphenyl)-3-oxo-10-oxatricyclo[5.2.1.0²,⁶]deca-4,8-dien-8-yl]benzonitrile
null
null
null
InChI=1S/C17H12BrF3IN3O2S/c1-3-28(27)17-15(23-13-6-9(18)12(22)7-25(13)17)24(2)16(26)8-4-10(19)14(21)11(20)5-8/h4-7H,3H2,1-2H3
AEFBNRDIQZCLAL-UHFFFAOYSA-N
CC[S](=O)C1=C(N=C2C=C(Br)C(I)=CN12)N(C)C(=O)C1=CC(F)=C(F)C(F)=C1
C17H12BrF3IN3O2S
null
null
N-[7-bromo-3-(ethanesulfinyl)-6-iodoimidazo[1,2-a]pyridin-2-yl]-3,4,5-trifluoro-N-methylbenzamide
null
null
null
InChI=1S/2C12H18.2C6H6S.2ClH.2Ru/c2*1-7-8(2)10(4)12(6)11(5)9(7)3;2*7-6-4-2-1-3-5-6;;;;/h2*1-6H3;2*1-5,7H;2*1H;;/q;;;;;;2*+2/p-4
AEFBRCXFPAHQDZ-UHFFFAOYSA-J
[Ru++]12345678[S-]([Ru++]9%10%11%12%13([S-]1C1=CC=CC=C1)([Cl-]2)[C]1(=[C]9([C]%10(=[C]%11([C]%12(=[C]%131C)C)C)C)C)C)C1=CC=CC=C1.[C]31(=[C]4([C]5(=[C]6([C]7(=[C]81C)C)C)C)C)C.[Cl-] |c:7,9,34,36,t:5,32,(21.15,15.14,;16.34,10.81,;11.45,15.26,;16.26,18.73,;16.26,20.15,;14.93,20.92,;14.93,22.46,;16.26,23.23,;17.59,22.46,;1...
C36H46Cl2Ru2S2
[Ru++]12345678[S-]([Ru++]9%10%11%12%13([S-]1C1=CC=CC=C1)([Cl-]2)[C]1(=[C]9([C]%10(=[C]%11([C]%12(=[C]%131C)C)C)C)C)C)C1=CC=CC=C1.[C]31(=[C]4([C]5(=[C]6([C]7(=[C]81C)C)C)C)C)C.[Cl-]
null
2,2'',3,3'',4,4'',5,5'',6,6'',7,7''-dodecamethyl-4',5'-diphenyldispiro[1-ruthenahexacyclo[3.2.0.0¹,³.0¹,⁴.0¹,⁶.0²,⁷]heptane-1,3'-[2]chlora-[4,5]dithia-[1,3]diruthenabicyclo[1.1.1]pentane-1',1''-[1]ruthenahexacyclo[3.2.0.0¹,³.0¹,⁴.0¹,⁶.0²,⁷]heptane]-2,2'',4,4'',6,6''-hexaene-1,1,1',1'-tetrakis(ylium)-2',4',5'-triuide ch...
null
null
null
InChI=1S/C25H31N3O4S2/c1-17-14-28(15-18(2)26-17)22-13-21(8-9-23(22)32-4)27-34(29,30)25-11-10-24(33-25)20-7-5-6-19(12-20)16-31-3/h5-13,17-18,26-27H,14-16H2,1-4H3/t17-,18+
AEFIYVBSEZBWOI-HDICACEKSA-N
C[C@@H]1CN(C[C@@H](N1)C)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(S3)C4=CC=CC(=C4)COC)OC
C25H31N3O4S2
CC1CN(CC(N1)C)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(S3)C4=CC=CC(=C4)COC)OC
N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-5-[3-(methoxymethyl)phenyl]thiophene-2-sulfonamide
N-{3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl}-5-[3-(methoxymethyl)phenyl]thiophene-2-sulfonamide
null
{"ep":1,"us":2,"wo":1}
null
InChI=1S/C21H20F3N5O4S/c1-4-34(31,32)14-7-13(12-5-6-16(22)25-8-12)9-26-17(14)28-11-21(2,3)15-10-27-19(33-18(23)24)29(15)20(28)30/h5-10,18H,4,11H2,1-3H3
AEFJRMNKJIXXEE-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)C1=CN=C(F)C=C1)N1CC(C)(C)C2=CN=C(OC(F)F)N2C1=O
C21H20F3N5O4S
null
null
3-(difluoromethoxy)-6-[5-(ethanesulfonyl)-6'-fluoro-[3,3'-bipyridin]-6-yl]-8,8-dimethyl-5H,6H,7H,8H-imidazo[1,5-c]pyrimidin-5-one
null
null
null
InChI=1S/C25H28Cl2N4O2/c1-16(29-15-23(32)20-6-8-24(28)30-14-20)9-17-3-2-4-18(10-17)12-25(33)31-13-19-5-7-21(26)22(27)11-19/h2-8,10-11,14,16,23,29,32H,9,12-13,15H2,1H3,(H2,28,30)(H,31,33)/t16-,23+/m1/s1
AEFMLSXFSRUOAN-MWTRTKDXSA-N
C[C@H](CC1=CC(=CC=C1)CC(=O)NCC2=CC(=C(C=C2)Cl)Cl)NC[C@@H](C3=CN=C(C=C3)N)O
C25H28Cl2N4O2
CC(CC1=CC(=CC=C1)CC(=O)NCC2=CC(=C(C=C2)Cl)Cl)NCC(C3=CN=C(C=C3)N)O
2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(3,4-dichlorophenyl)methyl]acetamide
2-{3-[(2R)-2-{[(2R)-2-(6-aminopyridin-3-yl)-2-hydroxyethyl]amino}propyl]phenyl}-N-[(3,4-dichlorophenyl)methyl]acetamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002363","CHEMONTID:0002811","CHEMONTID:0002564","CHEMONTID:0000283","CHEMONTID:0003899","CHEMONTID:0001030","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0000347","CHEMONTID:0001897","CHEMONTID:0001661","CHEMONTID:0001663","CHEMONTID:0002228","CHEMONTID:000...
{"de":1,"jp":1,"ep":1,"ca":1,"us":2}
null
InChI=1S/C16H19NO3/c1-16(2,3)15(20)17-10-9-12-6-4-5-11(14(12)17)7-8-13(18)19/h4-8H,9-10H2,1-3H3,(H,18,19)/b8-7+
AEFOJXADHFNBNF-BQYQJAHWSA-N
CC(C)(C)C(=O)N1CCC2=CC=CC(\C=C\C(O)=O)=C12
C16H19NO3
null
null
(2E)-3-[1-(2,2-dimethylpropanoyl)-2,3-dihydro-1H-indol-7-yl]prop-2-enoic acid
null
null
null
InChI=1S/BrH.ClH.Ga.HI/h2*1H;;1H/q;;+3;/p-3
AEFOVAWZHZYMMT-UHFFFAOYSA-K
Cl[Ga](Br)I
BrClGaI
null
null
bromo(chloro)iodogallane
null
null
null
InChI=1S/C21H24F2N4O3/c1-12-7-13(9-14(8-12)30-4)15-10-27(3)20(29)21(15,11-24-2)19(28)25-16-5-6-17(22)26-18(16)23/h5-9,15,24H,10-11H2,1-4H3,(H,25,28)
AEFUFXXVILNNEI-UHFFFAOYSA-N
CNCC1(C(CN(C)C1=O)C1=CC(OC)=CC(C)=C1)C(=O)NC1=C(F)N=C(F)C=C1
C21H24F2N4O3
null
null
N-(2,6-difluoropyridin-3-yl)-4-(3-methoxy-5-methylphenyl)-1-methyl-3-[(methylamino)methyl]-2-oxopyrrolidine-3-carboxamide
null
null
null
InChI=1S/C22H18F3N5O3/c1-13-9-20(33-15-6-3-5-14(23)10-15)26-11-19(13)32-12-17-16(21(24)25)7-4-8-18(17)30-22(31)29(2)27-28-30/h3-11,21H,12H2,1-2H3
AEFUUYNHHSUJMW-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CN=C(OC3=CC(F)=CC=C3)C=C2C)C(=CC=C1)C(F)F
C22H18F3N5O3
CN1N=NN(C1=O)C1=C(COC2=CN=C(OC3=CC(F)=CC=C3)C=C2C)C(=CC=C1)C(F)F
null
1-[3-(difluoromethyl)-2-({[6-(3-fluorophenoxy)-4-methylpyridin-3-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H20As.ClHO4/c1-23(2,21-15-7-11-17-9-3-5-13-19(17)21)22-16-8-12-18-10-4-6-14-20(18)22;2-1(3,4)5/h3-16H,1-2H3;(H,2,3,4,5)/q+1;/p-1
AEFVCVKYTZDNSG-UHFFFAOYSA-M
[O-][Cl](=O)(=O)=O.C[As+](C)(C1=CC=CC2=C1C=CC=C2)C1=CC=CC2=C1C=CC=C2
C22H20AsClO4
null
null
dimethylbis(naphthalen-1-yl)arsanium perchlorate
null
null
null
InChI=1S/C23H20ClF3N4O3/c1-12-6-5-7-19(31-22(32)30(4)28-29-31)17(12)11-33-20-8-13(2)15(9-18(20)24)16-10-21(23(25,26)27)34-14(16)3/h5-10H,11H2,1-4H3
AEFVHUIKYLHLTL-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C3=C(C)OC(=C3)C(F)(F)F)C(C)=C2)C(C)=CC=C1
C23H20ClF3N4O3
null
null
1-[2-({2-chloro-5-methyl-4-[2-methyl-5-(trifluoromethyl)furan-3-yl]phenoxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H20F2N2O2/c1-14-10-19(16(3)30-23-9-5-8-22(28)21(23)13-29)26-20(11-14)24(31)15(2)25(32-26)17-6-4-7-18(27)12-17/h4-12,16,30H,1-3H3/t16-/m1/s1
AEFVSUWYIWHUIX-MRXNPFEDSA-N
CC1=CC2=C(C(=C1)[C@@H](C)NC3=C(C(=CC=C3)F)C#N)OC(=C(C2=O)C)C4=CC(=CC=C4)F
C26H20F2N2O2
CC1=CC2=C(C(=C1)C(C)NC3=C(C(=CC=C3)F)C#N)OC(=C(C2=O)C)C4=CC(=CC=C4)F
2-fluoro-6-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzonitrile
2-fluoro-6-{[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxo-4H-chromen-8-yl]ethyl]amino}benzonitrile
null
null
null
InChI=1S/C25H25N3O3/c1-2-14-6-3-4-7-19(14)28-24(30)17-9-8-15-20-16(10-11-18(21(17)20)25(28)31)23(29)27-13-5-12-26-22(15)27/h8-11,14,19H,2-7,12-13H2,1H3
AEFYDGSXPGBQDK-UHFFFAOYSA-N
CCC1CCCCC1N1C(=O)C2=CC=C3C(=O)N4CCCN=C4C4=CC=C(C1=O)C2=C34
C25H25N3O3
null
null
14-(2-ethylcyclohexyl)-3,7,14-triazapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1(18),2,9,11,16,19-hexaene-8,13,15-trione
null
null
null
InChI=1S/C5H8N8.2CHN5O2.2H2O/c6-3-2(1-9-10-3)4-11-12-5(7)13(4)8;2*7-6(8)1-2-4-5-3-1;;/h1H,8H2,(H2,7,12)(H3,6,9,10);2*(H,2,3,4,5);2*1H2
AEGALROJWQTXPS-UHFFFAOYSA-N
O=[N](=O)C1=NN=NN1.O=[N](=O)C1=NN=NN1.O.O.NN1C(N)=NN=C1C1=CNN=C1N
C7H14N18O6
null
null
5-(3-amino-1H-pyrazol-4-yl)-4H-1,2,4-triazole-3,4-diamine bis(5-nitro-1H-1,2,3,4-tetrazole) dihydrate
null
null
null
InChI=1S/C12H16O3SSi/c1-17(2,3)15-12(10-5-4-8-16-10)9-6-7-11(13)14-9/h4-9,12H,1-3H3/t9-,12-/m0/s1
AEGAVYQMGPQTPH-RKRUEEIYSA-N
[H][C@@]1(OC(=O)C=C1)[C@H](O[Si](C)(C)C)C1=CC=CS1
C12H16O3SSi
null
null
(5S)-5-[(S)-(thiophen-2-yl)[(trimethylsilyl)oxy]methyl]-2,5-dihydrofuran-2-one
null
null
null
InChI=1S/C13H12N4O2S/c1-16-10(6-14)5-11(15-16)12-4-3-9(7-18)13(20)17(12)8-19-2/h3-5,7H,8H2,1-2H3
AEGBEPBNAVDNLO-UHFFFAOYSA-N
COCN1C(=S)C(C=O)=CC=C1C1=NN(C)C(=C1)C#N
C13H12N4O2S
null
null
3-[5-formyl-1-(methoxymethyl)-6-sulfanylidene-1,6-dihydropyridin-2-yl]-1-methyl-1H-pyrazole-5-carbonitrile
null
null
null
InChI=1S/C16H16F3N3O3/c1-8(2)10-5-13(23)22(14(10)25-15(24)9-3-4-9)12-6-11(16(17,18)19)20-7-21-12/h5-9,14H,3-4H2,1-2H3
AEGDDYIOZAOWJP-UHFFFAOYSA-N
CC(C)C1=CC(=O)N(C1OC(=O)C1CC1)C1=NC=NC(=C1)C(F)(F)F
C16H16F3N3O3
null
null
5-oxo-3-(propan-2-yl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-dihydro-1H-pyrrol-2-yl cyclopropanecarboxylate
null
null
null
InChI=1S/C17H28O2Si/c1-13-8-10-15(11-9-13)16(14(2)12-18)19-20(6,7)17(3,4)5/h8-12,14,16H,1-7H3/t14-,16-/m0/s1
AEGHRQIRGSZOQI-HOCLYGCPSA-N
C[C@@H](C=O)[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(C)C=C1
C17H28O2Si
null
null
(2R,3S)-3-[(tert-butyldimethylsilyl)oxy]-2-methyl-3-(4-methylphenyl)propanal
null
null
null
InChI=1S/C17H13BrF3N3O3/c1-2-7-26-14-8-10(3-4-11(14)17(19,20)21)15-23-24(16(25)27-15)13-5-6-22-9-12(13)18/h3-6,8-9H,2,7H2,1H3
AEGINAROXJUXAT-UHFFFAOYSA-N
CCCOC1=C(C=CC(=C1)C1=NN(C(=O)O1)C1=CC=NC=C1Br)C(F)(F)F
C17H13BrF3N3O3
null
null
3-(3-bromopyridin-4-yl)-5-[3-propoxy-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,3,4-oxadiazol-2-one
null
null
null
InChI=1S/C51H79N15O16/c1-24(2)19-29(52)43(74)64-36(21-27-23-58-30-10-7-6-9-28(27)30)49(80)61-32(12-15-38(53)67)45(76)60-31(11-8-18-57-51(55)56)44(75)65-35(20-25(3)4)48(79)62-33(14-17-40(69)70)46(77)66-37(22-41(71)72)47(78)59-26(5)42(73)63-34(50(81)82)13-16-39(54)68/h6-7,9-10,23-26,29,31-37,58H,8,11-22,52H2,1-5H3,(H2,53...
AEGIVKPPYWUEOS-BRILQDCVSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C51H79N15O16
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-4-carbamoylbutanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-4-carboxybutanamido]-3-carboxypropanamido]propanamido]-4-carbamoylbutanoic acid
null
null
null
InChI=1S/C23H23ClN2O3/c1-7-15-14(5)10-16-17(8-13(4)9-18(16)24)20(15)21-19(29-23(28)12(2)3)11-25-26(6)22(21)27/h1,8-9,11-12,14H,10H2,2-6H3
AEGPJWRWBAKGHP-UHFFFAOYSA-N
CC(C)C(=O)OC1=C(C(=O)N(C)N=C1)C1=C(C#C)C(C)CC2=C(Cl)C=C(C)C=C12
C23H23ClN2O3
null
null
5-(5-chloro-2-ethynyl-3,7-dimethyl-3,4-dihydronaphthalen-1-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C22H19NO3/c1-25-17-11-7-15(8-12-17)21-19-5-3-4-6-20(19)23(22(21)24)16-9-13-18(26-2)14-10-16/h3-14,21H,1-2H3
AEGQNUVAPGTQNJ-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1C(=O)N(C2=CC=CC=C12)C1=CC=C(OC)C=C1
C22H19NO3
null
null
1,3-bis(4-methoxyphenyl)-2,3-dihydro-1H-indol-2-one
null
null
null
InChI=1S/C20H18F5N5O5S/c1-2-6-28-36(33,34)17-8-14(29-7-5-13(11-29)30(31)32)9-27-18(17)16-4-3-15(10-26-16)35-12-19(21,22)20(23,24)25/h3-5,7-11,28H,2,6,12H2,1H3
AEGRFBRCXVIIRZ-UHFFFAOYSA-N
CCCN[S](=O)(=O)C1=C(N=CC(=C1)N1C=CC(=C1)[N](=O)=O)C1=CC=C(OCC(F)(F)C(F)(F)F)C=N1
C20H18F5N5O5S
null
null
5-(3-nitro-1H-pyrrol-1-yl)-5'-(2,2,3,3,3-pentafluoropropoxy)-N-propyl-[2,2'-bipyridine]-3-sulfonamide
null
null
null
InChI=1S/C18H21F10N3S2/c1-5-14(13(32)31(3)4,10(2)11-8-29-12(30-9-11)16(21,22)23)33-7-6-15(19,20)17(24,25)18(26,27)28/h8-10H,5-7H2,1-4H3
AEGRMADVYCAVOJ-UHFFFAOYSA-N
CCC(SCCC(F)(F)C(F)(F)C(F)(F)F)(C(C)C1=CN=C(N=C1)C(F)(F)F)C(=S)N(C)C
C18H21F10N3S2
null
null
2-ethyl-2-[(3,3,4,4,5,5,5-heptafluoropentyl)sulfanyl]-N,N-dimethyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]butanethioamide
null
null
null
InChI=1S/C21H27NO/c1-3-21-11-8-17-16-7-5-15(23)12-14(16)4-6-18(17)19(21)9-10-20(21,2)13-22/h4,6,12,16-19H,3,5,7-11H2,1-2H3/t16-,17+,18+,19-,20+,21-/m0/s1
AEGYWMUKAXLPRG-VXAANUECSA-N
CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4C=C[C@H]3[C@@H]1CC[C@]2(C)C#N
C21H27NO
CCC12CCC3C4CCC(=O)C=C4C=CC3C1CCC2(C)C#N
(8R,9S,10R,13S,14S,17S)-13-ethyl-17-methyl-3-oxo-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile
(1S,3aS,3bR,9aR,9bS,11aS)-11a-ethyl-1-methyl-7-oxo-1H,2H,3H,3aH,3bH,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1-carbonitrile
null
null
null
InChI=1S/C24H29ClN6/c1-23(2)14-19(15-24(3,4)31-23)28-21-12-16(8-10-26-21)20-9-11-27-22(30-20)29-18-7-5-6-17(25)13-18/h5-13,19,31H,14-15H2,1-4H3,(H,26,28)(H,27,29,30)
AEGZSSVJOWQQPJ-UHFFFAOYSA-N
CC1(C)CC(CC(C)(C)N1)NC1=CC(=CC=N1)C1=NC(NC2=CC(Cl)=CC=C2)=NC=C1
C24H29ClN6
null
null
N-(3-chlorophenyl)-4-{2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridin-4-yl}pyrimidin-2-amine
null
null
null
InChI=1S/C18H14F2O2/c1-18(14(17(19)20)11-7-3-2-4-8-11)15(21)12-9-5-6-10-13(12)16(18)22/h2-10,14,17H,1H3
AEHCGHVRZUYDAM-UHFFFAOYSA-N
CC1(C(C(F)F)C2=CC=CC=C2)C(=O)C2=CC=CC=C2C1=O
C18H14F2O2
CC1(C(C(F)F)C2=CC=CC=C2)C(=O)C2=CC=CC=C2C1=O
null
2-(2,2-difluoro-1-phenylethyl)-2-methyl-2,3-dihydro-1H-indene-1,3-dione
null
null
null
InChI=1S/C22H22FN5S/c23-22-10-8-19(29-22)14-26-27-21(15-28-12-11-24-16-28)20-9-7-18(13-25-20)6-5-17-3-1-2-4-17/h7-13,16-17,26H,1-4,14-15H2
AEHCNXNHFYWITN-UHFFFAOYSA-N
FC1=CC=C(CNN=C(CN2C=CN=C2)C2=CC=C(C=N2)C#CC2CCCC2)S1
C22H22FN5S
null
null
5-(2-cyclopentylethynyl)-2-(1-{2-[(5-fluorothiophen-2-yl)methyl]hydrazin-1-ylidene}-2-(1H-imidazol-1-yl)ethyl)pyridine
null
null
null
InChI=1S/C2H4S2.Cs/c1-2(3)4;/h1H3,(H,3,4);
AEHHPUCEVPYSAQ-UHFFFAOYSA-N
[Cs].CC(S)=S
C2H4CsS2
null
null
ethanedithioic acid caesium
null
null
null
InChI=1S/C21H13F6N7O/c1-11-7-17(20(22,23)24)33-34(11)16-8-12(9-28)14(32-15(16)10-29)4-6-31-19(35)13-3-2-5-30-18(13)21(25,26)27/h2-3,5,7-8H,4,6H2,1H3,(H,31,35)
AEHHZOOLQRFZGI-UHFFFAOYSA-N
CC1=CC(=NN1C1=C(N=C(CCNC(=O)C2=C(N=CC=C2)C(F)(F)F)C(=C1)C#N)C#N)C(F)(F)F
C21H13F6N7O
null
null
N-(2-{3,6-dicyano-5-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]pyridin-2-yl}ethyl)-2-(trifluoromethyl)pyridine-3-carboxamide
null
null
null
InChI=1S/C22H14FN9O2/c23-15-10-12(31-8-2-1-3-19(31)33)4-7-17(15)26-22(34)21-27-18(11-24)30-32(21)13-5-6-16-14(9-13)20(25)29-28-16/h1-10H,(H,26,34)(H3,25,28,29)
AEHRTDXTVXTKMO-UHFFFAOYSA-N
NC1=NNC2=CC=C(C=C12)N1N=C(N=C1C(=O)NC1=C(F)C=C(C=C1)N1C=CC=CC1=O)C#N
C22H14FN9O2
null
null
1-(3-amino-1H-indazol-5-yl)-3-cyano-N-[2-fluoro-4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C21H15Cl2N3/c1-12-6-9-17(24-11-12)21-25-18-10-14(22)7-8-15(18)20(26-21)16-5-3-4-13(2)19(16)23/h3-11H,1-2H3
AEHVJQGAYNXWKU-UHFFFAOYSA-N
CC1=CC=C(N=C1)C1=NC2=C(C=CC(Cl)=C2)C(=N1)C1=C(Cl)C(C)=CC=C1
C21H15Cl2N3
null
null
7-chloro-4-(2-chloro-3-methylphenyl)-2-(5-methylpyridin-2-yl)quinazoline
null
null
null
InChI=1S/C23H20N4S/c1-12-10-16-17(25-12)8-9-19-21(16)14-4-2-3-5-15(14)22(26-19)13-6-7-18-20(11-13)28-23(24)27-18/h6-11,25H,2-5H2,1H3,(H2,24,27)
AEHXJTVEVWWUQN-UHFFFAOYSA-N
CC1=CC2=C(N1)C=CC3=C2C4=C(CCCC4)C(=N3)C5=CC6=C(C=C5)N=C(S6)N
C23H20N4S
CC1=CC2=C(N1)C=CC3=C2C4=C(CCCC4)C(=N3)C5=CC6=C(C=C5)N=C(S6)N
6-(2-methyl-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine
6-{2-methyl-3H,8H,9H,10H,11H-pyrrolo[3,2-a]phenanthridin-7-yl}-1,3-benzothiazol-2-amine
null
null
null
InChI=1S/C10H17FN3O13P3/c1-12-6-2-3-14(10(16)13-6)9-7(11)8(15)5(25-9)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,5,7-9,15H,4H2,1H3,(H,20,21)(H,22,23)(H,12,13,16)(H2,17,18,19)/t5-,7+,8-,9-/m1/s1
AEHXLWXLURVSAD-VCGXYPBASA-N
CNC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@@H]1F
C10H17FN3O13P3
null
null
({[({[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-[4-(methylamino)-2-oxo-1,2-dihydropyrimidin-1-yl]oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
null
null
null
InChI=1S/C46H62FNO13S/c1-25(2)41-28(5)18-19-45(60-41)23-35-21-34(59-45)15-12-27(4)42(26(3)10-9-11-31-24-55-43-40(49)29(6)20-36(44(50)57-35)46(31,43)51)58-38-22-37(54-8)39(30(7)56-38)48-62(52,53)61-33-16-13-32(47)14-17-33/h9-14,16-20,25-26,28,30,34-43,48-49,51H,15,21-24H2,1-8H3/b10-9+,27-12+,31-11+/t26-,28-,30-,34+,35-,...
AEIBAHUINHRLIY-KILHRKQSSA-N
[H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)[C@@H](N[S](=O)(=O)OC5=CC=C(F)C=C5)[C@H](C)O4)\C(C)=C\C[C@]4([H])C[C@@]([H])(C[C@@]5(O[C@H](C(C)C)[C@@H](C)C=C5)O4)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O
C46H62FNO13S
null
null
4-fluorophenyl N-[(2S,3S,4S,6R)-6-[(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-5,11',13',22'-tetramethyl-6-(propan-2-yl)-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-oneoxy]-4-methoxy-2-methyloxan-3-yl]sulfamate
null
null
null
InChI=1S/C26H37F3N2O2/c1-3-21-24(20-14-15-20)25(33-23(32)16-18-30)19(2)22(31-21)13-11-9-7-5-4-6-8-10-12-17-26(27,28)29/h20H,3-17H2,1-2H3
AEIDPRXUNGOCSN-UHFFFAOYSA-N
CCC1=C(C2CC2)C(OC(=O)CC#N)=C(C)C(CCCCCCCCCCCC(F)(F)F)=N1
C26H37F3N2O2
null
null
3-cyclopropyl-2-ethyl-5-methyl-6-(12,12,12-trifluorododecyl)pyridin-4-yl 2-cyanoacetate
null
null
null
InChI=1S/C13H7Cl2N5/c14-12-10(8-2-1-4-16-6-8)11(13(15)20-19-12)9-3-5-17-7-18-9/h1-7H
AEIDSGSSOVPNRX-UHFFFAOYSA-N
ClC1=C(C2=CN=CC=C2)C(=C(Cl)N=N1)C1=NC=NC=C1
C13H7Cl2N5
null
null
3,6-dichloro-4-(pyridin-3-yl)-5-(pyrimidin-4-yl)pyridazine
null
null
null
InChI=1S/2C16H15N3O.2Cl.3H2O.Pd/c2*1-3-19-15-10-5-4-7-13(15)18-16(19)14-9-6-8-12(17-14)11(2)20;;;;;;/h2*4-10H,3H2,1-2H3;;;3*1H2;/q;;2*-1;;;;+2
AEIGSBMRRAKWOQ-UHFFFAOYSA-N
CCN1C2=CC=CC=C2[N](=C1C1=CC=CC(=N1)C(C)=O)[Pd++]([Cl-])([Cl-])[N]1=C(N(CC)C2=CC=CC=C12)C1=CC=CC(=N1)C(C)=O.O.O.O
C32H36Cl2N6O5Pd
null
null
null
null
null
null
InChI=1S/C90H127N25O12/c1-5-52(4)76(93)86(125)111-69(42-51(2)3)81(120)107-66(30-14-16-36-91)79(118)106-67(31-15-17-37-92)80(119)112-72(45-55-49-103-63-28-12-8-24-59(55)63)87(126)114-40-20-35-75(114)85(124)110-71(44-54-48-102-62-27-11-7-23-58(54)62)83(122)113-73(46-56-50-104-64-29-13-9-25-60(56)64)88(127)115-41-21-34-74...
AEIHYMISMNKOKP-VYQIZZBXSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O
C90H127N25O12
null
null
(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-4-methylpentanamido]hexanamido]-N-[(2S)-1-[(2S)-2-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}butyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}pyrrolidin-1-yl]-3-(1H-indol-...
null
null
null