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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/C119H191N41O33S2/c1-10-59(6)92(113(189)147-71(25-19-41-135-118(128)129)99(175)151-79(46-65-49-132-56-138-65)106(182)145-74(32-36-87(123)165)101(177)144-72(26-20-42-136-119(130)131)105(181)158-94(61(8)12-3)115(191)153-81(116(192)193)47-66-50-133-57-139-66)159-108(184)77(43-58(4)5)150-110(186)82(52-161)155-111(1...
AMJGPOGRVDACIJ-YLGUYLCESA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(...
C119H191N41O33S2
null
null
(4S)-4-{[(1R)-1-[({[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S,2S)-1-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-methylbutyl]carbamoyl}butyl]carbamoyl}-3...
null
null
null
InChI=1S/C44H78N14O13/c1-20(2)31(55-41(68)33(22(5)6)56-40(67)32(21(3)4)54-35(62)24(45)13-15-29(46)60)39(66)52-26(11-9-17-50-44(48)49)42(69)58-18-10-12-28(58)38(65)51-25(14-16-30(47)61)36(63)53-27(19-59)37(64)57-34(23(7)8)43(70)71/h20-28,31-34,59H,9-19,45H2,1-8H3,(H2,46,60)(H2,47,61)(H,51,65)(H,52,66)(H,53,63)(H,54,62)(...
AMJIIFRXRKLVCF-OGMWTETNSA-N
CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(C)C)C(C)C)C(O)=O
C44H78N14O13
null
null
(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-methylbutanamido]-3-methylbutanamido]-3-methylbutanamido]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido]-3-hydroxypropanamido]-3-methylbutanoic acid
null
null
null
InChI=1S/C23H35N5O7S/c1-12(2)33-21(31)14(27-22(32)35-23(3,4)5)7-9-36-10-15-16(29)17(30)20(34-15)28-8-6-13-18(24)25-11-26-19(13)28/h6,8,11-12,14-17,20,29-30H,7,9-10H2,1-5H3,(H,27,32)(H2,24,25,26)
AMJIIIHUPXFMMT-UHFFFAOYSA-N
CC(C)OC(=O)C(CCSCC1OC(C(O)C1O)N1C=CC2=C(N)N=CN=C12)NC(=O)OC(C)(C)C
C23H35N5O7S
null
null
propan-2-yl 4-{[(5-{4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-3,4-dihydroxyoxolan-2-yl)methyl]sulfanyl}-2-{[(tert-butoxy)carbonyl]amino}butanoate
null
null
null
InChI=1S/C17H15Cl2N3O2S/c1-23-17(16(25)21-10-12-9-20-6-5-14(12)19)8-15(22-24-17)11-3-2-4-13(18)7-11/h2-7,9H,8,10H2,1H3,(H,21,25)
AMJJTKOKKRVDNA-UHFFFAOYSA-N
COC1(CC(=NO1)C1=CC(Cl)=CC=C1)C(=S)NCC1=CN=CC=C1Cl
C17H15Cl2N3O2S
null
null
3-(3-chlorophenyl)-N-[(4-chloropyridin-3-yl)methyl]-5-methoxy-4,5-dihydro-1,2-oxazole-5-carbothioamide
null
null
null
InChI=1S/C26H26F2N4O2S/c1-7-18-9-8-10-21(32-26(33)31(6)29-30-32)20(18)13-34-22-12-14(2)19(11-15(22)3)23-16(4)24(25(27)28)35-17(23)5/h7-12,25H,1,13H2,2-6H3
AMJOIRLVHFXBTI-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C3=C(C)SC(C(F)F)=C3C)C(C)=C2)C(C=C)=CC=C1
C26H26F2N4O2S
null
null
1-[2-({4-[5-(difluoromethyl)-2,4-dimethylthiophen-3-yl]-2,5-dimethylphenoxy}methyl)-3-ethenylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C46H70N2O34S2/c47-1-17(83)18(2-48)84-9-16-39-25(61)32(68)46(75-16)81-38-15(8-54)73-44(30(66)23(38)59)79-36-13(6-52)71-42(28(64)21(36)57)77-34-11(4-50)69-40(26(62)19(34)55)76-33-10(3-49)70-41(27(63)20(33)56)78-35-12(5-51)72-43(29(65)22(35)58)80-37-14(7-53)74-45(82-39)31(67)24(37)60/h10-16,19-46,49-68,83H,3-9H2/...
AMJRJGONZRDTHZ-MZIFCKCGSA-N
[H][C@@]12O[C@H](CO)[C@@]([H])(O[C@@]3([H])O[C@H](CO)[C@@]([H])(O[C@@]4([H])O[C@H](CO)[C@@]([H])(O[C@@]5([H])O[C@H](CSC(C#N)=C(S)C#N)[C@@]([H])(O[C@@]6([H])O[C@H](CO)[C@@]([H])(O[C@@]7([H])O[C@H](CO)[C@@]([H])(O[C@@]8([H])O[C@H](CO)[C@@]([H])(O1)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C...
C46H70N2O34S2
null
null
2-sulfanyl-3-({[(1S,3S,5S,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2....
null
null
null
InChI=1S/C29H25ClFN5O4/c1-19(35-37)16-40-36-24(9-6-14-38-2)22-11-12-25-27(28(22)31)29(33-18-32-25)34-21-10-13-26(23(30)15-21)39-17-20-7-4-3-5-8-20/h3-5,7-8,10-13,15,18,37H,14,16-17H2,1-2H3,(H,32,33,34)/b35-19+,36-24+
AMJTXUIKGNFOJL-DGTIZTNHSA-N
COCC#C\C(=N/OC\C(C)=N\O)C1=C(F)C2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC=CC=C2)C=C1
C29H25ClFN5O4
null
null
N-[4-(benzyloxy)-3-chlorophenyl]-5-fluoro-6-[(1E,5E)-1-hydroxy-2-methyl-4,10-dioxa-1,5-diazaundeca-1,5-dien-7-yn-6-yl]quinazolin-4-amine
null
null
null
InChI=1S/C14H9BrIN5O/c1-2-10-3-4-11(22-14-17-5-9(16)6-18-14)13(20-10)21-7-12(15)19-8-21/h2-8H,1H2
AMJWKAPNKPJZKI-UHFFFAOYSA-N
BrC1=CN(C=N1)C1=C(OC2=NC=C(I)C=N2)C=CC(C=C)=N1
C14H9BrIN5O
null
null
2-{[2-(4-bromo-1H-imidazol-1-yl)-6-ethenylpyridin-3-yl]oxy}-5-iodopyrimidine
null
null
null
InChI=1S/C27H28N2O6/c1-34-26(32)23(17-21-14-8-9-15-24(21)30)28-25(31)22(16-19-10-4-2-5-11-19)29-27(33)35-18-20-12-6-3-7-13-20/h2-15,22-23,30H,16-18H2,1H3,(H,28,31)(H,29,33)/t22-,23-/m0/s1
AMJYJDHQLBBOTA-GOTSBHOMSA-N
COC(=O)[C@H](CC1=C(O)C=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1
C27H28N2O6
COC(=O)C(CC1=C(O)C=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1
null
methyl (2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanamido]-3-(2-hydroxyphenyl)propanoate
null
null
null
InChI=1S/C41H77N21O12/c1-20(56-35(71)27-12-7-17-62(27)36(72)29(21(2)64)61-34(70)25(10-5-15-53-40(47)48)59-31(67)22(42)19-63)30(66)58-24(9-4-14-52-39(45)46)33(69)60-23(8-3-13-51-38(43)44)32(68)55-18-28(65)57-26(37(73)74)11-6-16-54-41(49)50/h20-27,29,63-64H,3-19,42H2,1-2H3,(H,55,68)(H,56,71)(H,57,65)(H,58,66)(H,59,67)(H,...
AMKCGZIDNVUBQY-SEYNAULXSA-N
C[C@@H](O)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C41H77N21O12
null
null
(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S,3R)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}propanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]acetamido}-5-carbamimidamidopentanoic acid
null
null
null
InChI=1S/C26H21NO5/c1-31-24-15-25(32-2)20(22-14-16-7-3-6-10-21(16)27-22)13-17(24)11-12-23(28)18-8-4-5-9-19(18)26(29)30/h3-15,27H,1-2H3,(H,29,30)
AMKDHXXXMKDKJW-UHFFFAOYSA-N
COC1=CC(OC)=C(C=C1C=CC(=O)C1=C(C=CC=C1)C(O)=O)C1=CC2=CC=CC=C2N1
C26H21NO5
COC1=CC(OC)=C(C=C1C=CC(=O)C1=C(C=CC=C1)C(O)=O)C1=CC2=CC=CC=C2N1
null
2-{3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl}benzoic acid
null
null
null
InChI=1S/C19H15ClN4O3/c1-12-9-22-10-16(14(12)8-21)24-7-6-18(23-24)27-11-15-13(19(20)25)4-3-5-17(15)26-2/h3-7,9-10H,11H2,1-2H3
AMKMITMCOIDMQA-UHFFFAOYSA-N
COC1=CC=CC(C(Cl)=O)=C1COC1=NN(C=C1)C1=CN=CC(C)=C1C#N
C19H15ClN4O3
null
null
2-({[1-(4-cyano-5-methylpyridin-3-yl)-1H-pyrazol-3-yl]oxy}methyl)-3-methoxybenzoyl chloride
null
null
null
InChI=1S/C23H25NO5/c1-2-12-27-20(23(25)26)15-17-7-5-16(6-8-17)4-3-11-24-21-18(9-13-28-21)19-10-14-29-22(19)24/h5-10,13-14,20H,2-4,11-12,15H2,1H3,(H,25,26)
AMKNRZREOKKPQI-UHFFFAOYSA-N
CCCOC(CC1=CC=C(CCCN2C3=C(C=CO3)C3=C2OC=C3)C=C1)C(O)=O
C23H25NO5
null
null
3-[4-(3-{5,9-dioxa-7-azatricyclo[6.3.0.0²,⁶]undeca-1(8),2(6),3,10-tetraen-7-yl}propyl)phenyl]-2-propoxypropanoic acid
null
null
null
InChI=1S/C38H53NO13/c1-18(25-9-10-26-32-27(16-30(46)38(25,26)7)37(6)13-12-24(44)14-23(37)15-28(32)45)8-11-31(47)39-33-35(50-21(4)42)34(49-20(3)41)29(17-48-19(2)40)52-36(33)51-22(5)43/h18,23,25-27,29,32-36H,8-17H2,1-7H3,(H,39,47)/t18-,23+,25-,26+,27+,29-,32+,33-,34-,35-,36?,37+,38-/m1/s1
AMKUYRCOFWICHB-NDPDCOOZSA-N
[H][C@@]1(CC[C@@]2([H])[C@]3([H])C(=O)C[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C)[C@H](C)CCC(=O)N[C@H]1C(OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
C38H53NO13
null
null
[(2R,3S,4R,5R)-5-[(4R)-4-[(1R,3aS,3bR,5aS,9aS,9bS,11aR)-9a,11a-dimethyl-4,7,11-trioxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]-3,4,6-tris(acetyloxy)oxan-2-yl]methyl acetate
null
null
null
InChI=1S/C17H18Br2FN3O3S.ClH/c1-26-16-3-2-12(10-15(16)23-6-4-21-5-7-23)27(24,25)22-14-9-11(18)8-13(20)17(14)19;/h2-3,8-10,21-22H,4-7H2,1H3;1H
AMKVCGGRHRRBOB-UHFFFAOYSA-N
COC1=C(C=C(C=C1)S(=O)(=O)NC2=C(C(=CC(=C2)Br)F)Br)N3CCNCC3.Cl
C17H19Br2ClFN3O3S
COC1=C(C=C(C=C1)S(=O)(=O)NC2=C(C(=CC(=C2)Br)F)Br)N3CCNCC3.Cl
N-(2,5-dibromo-3-fluorophenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide;hydrochloride
N-(2,5-dibromo-3-fluorophenyl)-4-methoxy-3-(piperazin-1-yl)benzene-1-sulfonamide hydrochloride
null
null
null
InChI=1S/C14H22O4/c1-6-18-13(15)10-12(14(16-4)17-5)9-7-8-11(2)3/h7-10,14H,6H2,1-5H3
AMLFLPHBWWNGGZ-UHFFFAOYSA-N
CCOC(=O)C=C(C=CC=C(C)C)C(OC)OC
C14H22O4
null
null
ethyl 3-(dimethoxymethyl)-7-methylocta-2,4,6-trienoate
null
null
null
InChI=1S/C7H12O4.C4H11O4P/c1-5(2)7(10)11-4-6(9)3-8;1-2-3-4-8-9(5,6)7/h6,8-9H,1,3-4H2,2H3;2-4H2,1H3,(H2,5,6,7)
AMLHONPEHYRRNJ-UHFFFAOYSA-N
CCCCO[P](O)(O)=O.CC(=C)C(=O)OCC(O)CO
C11H23O8P
null
null
2,3-dihydroxypropyl 2-methylprop-2-enoate; butoxyphosphonic acid
null
null
null
InChI=1S/C25H25N5O2S2/c1-14-21(29-10-11-33-25(29)27-14)23(31)26-13-19-17-8-9-18(12-17)30(19)24(32)20-22(34-15(2)28-20)16-6-4-3-5-7-16/h3-7,10-11,17-19H,8-9,12-13H2,1-2H3,(H,26,31)/t17-,18+,19+/m0/s1
AMLLDLPIPXYDGT-IPMKNSEASA-N
CC1=C(N2C=CSC2=N1)C(=O)NC[C@@H]3[C@H]4CC[C@H](C4)N3C(=O)C5=C(SC(=N5)C)C6=CC=CC=C6
C25H25N5O2S2
CC1=C(N2C=CSC2=N1)C(=O)NCC3C4CCC(C4)N3C(=O)C5=C(SC(=N5)C)C6=CC=CC=C6
6-methyl-N-[[(1R,3S,4S)-2-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-2-azabicyclo[2.2.1]heptan-3-yl]methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
6-methyl-N-{[(1R,3S,4S)-2-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-2-azabicyclo[2.2.1]heptan-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-5-carboxamide
{"alternativeParents":["CHEMONTID:0002008","CHEMONTID:0002637","CHEMONTID:0004817","CHEMONTID:0000756","CHEMONTID:0003023","CHEMONTID:0002529","CHEMONTID:0002279","CHEMONTID:0002311","CHEMONTID:0004144","CHEMONTID:0001664","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0002452","CHEMONTID:0004139","CHEMONTID:000032...
{"ca":1,"ep":2,"in":1,"us":1,"wo":1}
null
InChI=1S/C21H32BrN3O/c1-3-16-26-24-20(17-4-6-19(22)7-5-17)18-8-14-25(15-9-18)21(2)10-12-23-13-11-21/h4-7,18,23H,3,8-16H2,1-2H3
AMLMEPSWHYMFIS-UHFFFAOYSA-N
CCCON=C(C1CCN(CC1)C1(C)CCNCC1)C1=CC=C(Br)C=C1
C21H32BrN3O
null
null
[(4-bromophenyl)({4'-methyl-[1,4'-bipiperidin]-4-yl})methylidene](propoxy)amine
null
null
null
InChI=1S/C11H17NO3S/c1-4-15-11(14)9(8(2)13)10-12(3)6-5-7-16-10/h4-7H2,1-3H3
AMLMFICNZDDLNV-UHFFFAOYSA-N
CCOC(=O)C(C(C)=O)=C1SCCCN1C
C11H17NO3S
null
null
ethyl 2-(3-methyl-1,3-thiazinan-2-ylidene)-3-oxobutanoate
null
null
null
InChI=1S/C48H60N2O8S2/c1-5-31(3)43(29-37(25-33-13-9-7-10-14-33)45(53)49-41(47(55)56)27-35-17-21-39(51)22-18-35)59-60-44(32(4)6-2)30-38(26-34-15-11-8-12-16-34)46(54)50-42(48(57)58)28-36-19-23-40(52)24-20-36/h7-24,31-32,37-38,41-44,51-52H,5-6,25-30H2,1-4H3,(H,49,53)(H,50,54)(H,55,56)(H,57,58)/t31?,32?,37?,38?,41-,42-,43?...
AMLPEXPLHTVRLQ-VAHPEEAISA-N
CCC(C)C(CC(CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)SSC(CC(CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)C(C)CC
C48H60N2O8S2
CCC(C)C(CC(CC1=CC=CC=C1)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)SSC(CC(CC1=CC=CC=C1)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)C(C)CC
(2S)-2-[[2-benzyl-4-[[2-benzyl-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-methyl-1-oxoheptan-4-yl]disulfanyl]-5-methylheptanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
(2S)-2-{2-benzyl-4-[(1-benzyl-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-4-methylhexan-3-yl)disulfanyl]-5-methylheptanamido}-3-(4-hydroxyphenyl)propanoic acid
{"alternativeParents":["CHEMONTID:0004321","CHEMONTID:0004148","CHEMONTID:0002551","CHEMONTID:0000188","CHEMONTID:0004646","CHEMONTID:0001096","CHEMONTID:0000346","CHEMONTID:0001663","CHEMONTID:0004089","CHEMONTID:0003260","CHEMONTID:0001205","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
null
null
InChI=1S/C16H36P.CHNO/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1-3/h5-16H2,1-4H3;3H/q+1;/p-1
AMLYACBLTXQKAS-UHFFFAOYSA-M
[O-]C#N.CCCC[P+](CCCC)(CCCC)CCCC
C17H36NOP
CCCC[P+](CCCC)(CCCC)CCCC.C(#N)[O-]
tetrabutylphosphanium;cyanate
tetrabutylphosphanium cyanate
null
{"us":2}
null
InChI=1S/C18H13BrIN7O3/c1-26-18(28)27(25-24-26)15-7-3-6-14(20)13(15)9-29-16-21-10-22-17(23-16)30-12-5-2-4-11(19)8-12/h2-8,10H,9H2,1H3
AMLZVOQKXIUNAQ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC=NC(OC3=CC(Br)=CC=C3)=N2)C(I)=CC=C1
C18H13BrIN7O3
null
null
1-[2-({[4-(3-bromophenoxy)-1,3,5-triazin-2-yl]oxy}methyl)-3-iodophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H31NO3/c1-19(2)28-24-15-13-23-22(26(24)29)14-16-25(30-17-20-9-5-3-6-10-20)27(23)31-18-21-11-7-4-8-12-21/h3-12,14,16,19,24,26,28-29H,13,15,17-18H2,1-2H3/t24-,26-/m0/s1
AMLZWCJSCDGORO-OXEVFYLTSA-N
CC(C)N[C@H]1CCC2=C(OCC3=CC=CC=C3)C(OCC3=CC=CC=C3)=CC=C2[C@@H]1O
C27H31NO3
CC(C)NC1CCC2=C(OCC3=CC=CC=C3)C(OCC3=CC=CC=C3)=CC=C2C1O
null
(1S,2S)-5,6-bis(benzyloxy)-2-[(propan-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-ol
null
null
null
InChI=1S/C42H74N12O16/c1-20(2)32(41(68)52-28(19-55)40(67)54-33(21(3)4)42(69)70)53-39(66)27(18-29(46)56)51-34(61)22(5)47-36(63)24(10-6-8-16-43)49-38(65)26(13-15-31(59)60)50-37(64)25(11-7-9-17-44)48-35(62)23(45)12-14-30(57)58/h20-28,32-33,55H,6-19,43-45H2,1-5H3,(H2,46,56)(H,47,63)(H,48,62)(H,49,65)(H,50,64)(H,51,61)(H,52...
AMMFHAAPBKWPIB-HFELWZQXSA-N
CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(O)=O)C(C)C)C(O)=O
C42H74N12O16
null
null
(4S)-4-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}pentyl]carbamoyl}-4-[(2S)-6-amino-2-[(2S)-2-amino-4-carboxybutanamido]hexanamido]butanoic acid
null
null
null
InChI=1S/C25H25N3O4S/c1-32-20-10-12-21(13-11-20)33(30,31)28-16-4-5-19-17-18(8-14-24(19)28)9-15-25(29)27-23-7-3-2-6-22(23)26/h2-3,6-15,17H,4-5,16,26H2,1H3,(H,27,29)/b15-9+
AMMGQYVABFKWKM-OQLLNIDSSA-N
COC1=CC=C(C=C1)[S](=O)(=O)N1CCCC2=CC(\C=C\C(=O)NC3=C(N)C=CC=C3)=CC=C12
C25H25N3O4S
COC1=CC=C(C=C1)S(=O)(=O)N1CCCC2=CC(C=CC(=O)NC3=C(N)C=CC=C3)=CC=C12
null
(2E)-N-(2-aminophenyl)-3-[1-(4-methoxybenzenesulfonyl)-1,2,3,4-tetrahydroquinolin-6-yl]prop-2-enamide
null
null
null
InChI=1S/4C38H34O2.2Rh/c4*1-36(2,3)31-22-18-29(19-23-31)27-14-16-28(17-15-27)30-20-24-34(25-21-30)38(35(39)40)26-37(38,32-10-6-4-7-11-32)33-12-8-5-9-13-33;;/h4*4-25H,26H2,1-3H3,(H,39,40);;/q;;;;2*+2/p-4/t4*38-;;/m0000../s1
AMMHPVLQNBVCBB-YPWNRGHQSA-J
CC(C)(C)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)[C@@]1(CC1(C1=CC=CC=C1)C1=CC=CC=C1)C1=[O][Rh++]234[O-]C(=[O][Rh++]2([O-]1)([O-]C(=[O]3)[C@]1(CC1(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)C(C)(C)C)[O]=C([O-]4)[C@]1(CC1(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)C(C)(C)C)[C@]1(CC1(...
C152H132O8Rh2
null
null
7,10,13-tris[(1R)-1-(4-{4'-tert-butyl-[1,1'-biphenyl]-4-yl}phenyl)-2,2-diphenylcyclopropyl]-3-[(1R)-1-[4'-(4-tert-butylphenyl)-[1,1'-biphenyl]-4-yl]-2,2-diphenylcyclopropyl]-2λ³-oxa-4λ³-oxa-6λ³-oxa-8λ³-oxa-9λ³-oxa-11λ³-oxa-12λ³-oxa-14λ³-oxa-1,5-dirhodatetracyclo[3.3.3.3¹,⁵.0¹,⁵]tetradeca-3,7,10,13-tetraene-1,1,5,5-tetr...
null
null
null
InChI=1S/C21H18ClF2N3O4/c1-4-27-20(29)17(19(30-11(3)28)15(9-25)26-27)16-14-8-13(22)6-5-12(14)7-10(2)18(16)31-21(23)24/h5-6,8,10,21H,4,7H2,1-3H3
AMMKJVCUNNDWDL-UHFFFAOYSA-N
CCN1N=C(C#N)C(OC(C)=O)=C(C1=O)C1=C(OC(F)F)C(C)CC2=CC=C(Cl)C=C12
C21H18ClF2N3O4
null
null
5-[7-chloro-2-(difluoromethoxy)-3-methyl-3,4-dihydronaphthalen-1-yl]-3-cyano-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C12H11ClN2O/c13-11-5-3-10(4-6-11)9-15-7-1-2-12(15)8-14-16/h1-8,16H,9H2/b14-8+
AMMKYXFPCRKYDK-RIYZIHGNSA-N
O\N=C\C1=CC=CN1CC1=CC=C(Cl)C=C1
C12H11ClN2O
null
null
(E)-N-({1-[(4-chlorophenyl)methyl]-1H-pyrrol-2-yl}methylidene)hydroxylamine
null
null
null
InChI=1S/C26H29N5O3S/c1-5-16-14-18(24-25(35-4)34-23(6-2)27-24)12-13-22(16)33-15-20-19(17-10-11-17)8-7-9-21(20)31-26(32)30(3)28-29-31/h7-9,12-14,17H,5-6,10-11,15H2,1-4H3
AMMLBFDERAAMSM-UHFFFAOYSA-N
CCC1=NC(=C(O1)SC)C1=CC(CC)=C(OCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)C=C1
C26H29N5O3S
null
null
1-[3-cyclopropyl-2-({2-ethyl-4-[2-ethyl-5-(methylsulfanyl)-1,3-oxazol-4-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C30H23O5/c1-3-7-21(8-4-1)18-31-24-12-13-25(28(16-24)32-19-22-9-5-2-6-10-22)26-14-11-23-15-29-30(34-20-33-29)17-27(23)35-26/h1-17H,18-20H2/q+1
AMMLCMDOCIIICW-UHFFFAOYSA-N
C(OC1=CC(OCC2=CC=CC=C2)=C(C=C1)C1=CC=C2C=C3OCOC3=CC2=[O+]1)C1=CC=CC=C1
C30H23O5
C(OC1=CC(OCC2=CC=CC=C2)=C(C=C1)C1=CC=C2C=C3OCOC3=CC2=[O+]1)C1=CC=CC=C1
null
6-[2,4-bis(benzyloxy)phenyl]-2H-5λ⁴-[1,3]dioxolo[4,5-g]chromen-5-ylium
null
null
null
InChI=1S/C24H22Cl2N4O2S/c1-13(2)16-7-6-8-21(30-24(31)29(5)27-28-30)18(16)12-32-22-10-20(26)17(9-14(22)3)23-11-19(25)15(4)33-23/h6-11H,1,12H2,2-5H3
AMMQUBWFVXQTKM-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C3=CC(Cl)=C(C)S3)C(Cl)=C2)C(=CC=C1)C(C)=C
C24H22Cl2N4O2S
null
null
1-(2-{[5-chloro-4-(4-chloro-5-methylthiophen-2-yl)-2-methylphenoxy]methyl}-3-(prop-1-en-2-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C12H20O3/c1-7-3-4-9(11(13)14)10-8(7)5-6-12(10,2)15/h7-10,15H,3-6H2,1-2H3,(H,13,14)
AMMVHMGHZDLRHQ-UHFFFAOYSA-N
CC1CCC(C2C1CCC2(C)O)C(O)=O
C12H20O3
null
null
3-hydroxy-3,7-dimethyl-octahydro-1H-indene-4-carboxylic acid
null
null
null
InChI=1S/C20H25NO6/c1-12(22)25-16(11-21)13-8-9-14(26-17(23)19(2,3)4)15(10-13)27-18(24)20(5,6)7/h8-10,16H,1-7H3/t16-/m0/s1
AMMVIISFZYGACY-INIZCTEOSA-N
CC(=O)O[C@@H](C#N)C1=CC(OC(=O)C(C)(C)C)=C(OC(=O)C(C)(C)C)C=C1
C20H25NO6
CC(=O)OC(C#N)C1=CC(OC(=O)C(C)(C)C)=C(OC(=O)C(C)(C)C)C=C1
null
5-[(R)-(acetyloxy)(cyano)methyl]-2-[(2,2-dimethylpropanoyl)oxy]phenyl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C16H21IN2O3/c1-11(22-12(2)20)13(17)8-9-15(21)19-16(3,4)14-7-5-6-10-18-14/h5-7,10H,8-9H2,1-4H3,(H,19,21)/b13-11+
AMMWIRLCXTWKDD-ACCUITESSA-N
CC(=O)O\C(C)=C(\I)CCC(=O)NC(C)(C)C1=CC=CC=N1
C16H21IN2O3
null
null
(2E)-3-iodo-5-{[2-(pyridin-2-yl)propan-2-yl]carbamoyl}pent-2-en-2-yl acetate
null
null
null
InChI=1S/C25H24BrClF3N3O3/c1-14-9-16(27)10-17(26)20(14)21-22(36-3)18-12-32(13-19(25(28,29)30)33(18)23(21)34)24(35)31(2)11-15-7-5-4-6-8-15/h4-10,18-19H,11-13H2,1-3H3
AMMZJHYLFYZZSL-UHFFFAOYSA-N
COC1=C(C(=O)N2C1CN(CC2C(F)(F)F)C(=O)N(C)CC1=CC=CC=C1)C1=C(Br)C=C(Cl)C=C1C
C25H24BrClF3N3O3
null
null
N-benzyl-7-(2-bromo-4-chloro-6-methylphenyl)-8-methoxy-N-methyl-6-oxo-4-(trifluoromethyl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazine-2-carboxamide
null
null
null
InChI=1S/C26H30N7OP/c1-33(2)21-13-17-12-19(11-16-7-5-8-20(21)24(16)17)29-26-28-15-18(14-27)25(32-26)31-22-9-6-10-23(30-22)35(3,4)34/h6,9-12,15,20-21H,5,7-8,13H2,1-4H3,(H2,28,29,30,31,32)
AMNAODGEGMDIFD-UHFFFAOYSA-N
CN(C)C1CC2=CC(=CC3=C2C1CCC3)NC4=NC=C(C(=N4)NC5=NC(=CC=C5)P(=O)(C)C)C#N
C26H30N7OP
CN(C)C1CC2=CC(=CC3=C2C1CCC3)NC4=NC=C(C(=N4)NC5=NC(=CC=C5)P(=O)(C)C)C#N
2-[[1-(dimethylamino)-1,2,6,7,8,8a-hexahydroacenaphthylen-4-yl]amino]-4-[(6-dimethylphosphorylpyridin-2-yl)amino]pyrimidine-5-carbonitrile
2-{[1-(dimethylamino)-1,2,6,7,8,8a-hexahydroacenaphthylen-4-yl]amino}-4-{[6-(dimethylphosphoryl)pyridin-2-yl]amino}pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C33H28N2O2/c1-2-37-33(36)30-29(27-17-9-10-18-28(27)34-30)32-22-12-4-3-11-21(22)19-20-35(32)31-25-15-7-5-13-23(25)24-14-6-8-16-26(24)31/h3-18,31-32,34H,2,19-20H2,1H3
AMNGVRFZOCICFP-UHFFFAOYSA-N
CCOC(=O)C1=C(C2N(CCC3=CC=CC=C23)C2C3=CC=CC=C3C3=CC=CC=C23)C2=CC=CC=C2N1
C33H28N2O2
null
null
ethyl 3-[2-(9H-fluoren-9-yl)-1,2,3,4-tetrahydroisoquinolin-1-yl]-1H-indole-2-carboxylate
null
null
null
InChI=1S/C30H34O5/c1-3-27(31)28(32)30(35-22-26-17-11-6-12-18-26)29(34-21-25-15-9-5-10-16-25)23(2)19-33-20-24-13-7-4-8-14-24/h3-18,27-32H,1-2,19-22H2/t27-,28-,29-,30-/m1/s1
AMNKTBGMZACIHO-SKKKGAJSSA-N
O[C@H](C=C)[C@@H](O)[C@@H](OCC1=CC=CC=C1)[C@H](OCC1=CC=CC=C1)C(=C)COCC1=CC=CC=C1
C30H34O5
C=CC(C(C(C(C(=C)COCC1=CC=CC=C1)OCC2=CC=CC=C2)OCC3=CC=CC=C3)O)O
(3R,4R,5R,6R)-5,6-bis(phenylmethoxy)-7-(phenylmethoxymethyl)octa-1,7-diene-3,4-diol
(3R,4R,5R,6R)-5,6-bis(benzyloxy)-7-[(benzyloxy)methyl]octa-1,7-diene-3,4-diol
{"alternativeParents":["CHEMONTID:0002542","CHEMONTID:0001661","CHEMONTID:0002467","CHEMONTID:0001167","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001334","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0001334","substituents":["Fat...
null
null
InChI=1S/C15H30O4/c1-4-6-7-8-10-14(13-18-12-11-17-3)19-15(16)9-5-2/h14H,4-13H2,1-3H3
AMNNNWPEIRGRCC-UHFFFAOYSA-N
CCCCCCC(COCCOC)OC(=O)CCC
C15H30O4
null
null
1-(2-methoxyethoxy)octan-2-yl butanoate
null
null
null
InChI=1S/C24H30F2N4O2/c1-5-13-30(6-2)15-24(22(31)28-20-11-7-10-19(25)16(20)3)18(14-29(4)23(24)32)17-9-8-12-27-21(17)26/h7-12,18H,5-6,13-15H2,1-4H3,(H,28,31)
AMNNSQMZKAPILH-UHFFFAOYSA-N
CCCN(CC)CC1(C(CN(C)C1=O)C1=C(F)N=CC=C1)C(=O)NC1=C(C)C(F)=CC=C1
C24H30F2N4O2
null
null
3-{[ethyl(propyl)amino]methyl}-N-(3-fluoro-2-methylphenyl)-4-(2-fluoropyridin-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide
null
null
null
InChI=1S/C9H9.9CH3.3Sn/c1-2-6-9-7-4-3-5-8-9;;;;;;;;;;;;/h3-5,7-8H,2,6H2;9*1H3;;;
AMNWRZOBTSEBGT-UHFFFAOYSA-N
C[Sn](C)(C)C(CCC1=CC=CC=C1)([Sn](C)(C)C)[Sn](C)(C)C
C18H36Sn3
null
null
trimethyl[3-phenyl-1,1-bis(trimethylstannyl)propyl]stannane
null
null
null
InChI=1S/C116H189N31O34/c1-24-58(16)90(111(175)129-60(18)95(159)139-79(116(180)181)43-83(119)153)143-114(178)93(65(23)151)146-106(170)78(44-86(156)157)133-104(168)75(40-66-45-122-69-31-26-25-30-68(66)69)134-108(172)81-33-29-35-147(81)115(179)89(57(14)15)142-107(171)80(49-148)140-105(169)77(42-82(118)152)138-110(174)88(...
AMNXUGXLWHIFDF-JCFUICPGSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C...
C116H189N31O34
null
null
(3S)-3-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-6-amino-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-methylpentanamido]acetamido}-4-methylpentanamido]hexanamido]-3-hydroxybutanamido]-4-methylpentanamido]propanamido]-3-hyd...
null
null
null
InChI=1S/C20H28O2/c1-12-10-13-11-14(21)6-8-19(13,2)16-7-9-20(3)15(18(12)16)4-5-17(20)22/h10-11,15-18,22H,4-9H2,1-3H3/t15-,16-,17-,18-,19-,20-/m0/s1
AMNYDPZSNAYBRL-RABCQHRBSA-N
CC1=CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)O)C
C20H28O2
CC1=CC2=CC(=O)CCC2(C3C1C4CCC(C4(CC3)C)O)C
(8R,9S,10R,13S,14S,17S)-17-hydroxy-7,10,13-trimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
(1S,3aS,3bR,9aR,9bS,11aS)-1-hydroxy-4,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
null
{"ep":2,"fi":1,"no":1,"us":9,"wo":7}
null
InChI=1S/C16H17ClF4N2O/c1-4-7-15(16(19,20)21)14(24)22-11-6-5-10(17)12(18)13(11)23(15)8-9(2)3/h4-6,9H,1,7-8H2,2-3H3,(H,22,24)
AMODJPPKYZWIFV-UHFFFAOYSA-N
CC(C)CN1C2=C(F)C(Cl)=CC=C2NC(=O)C1(CC=C)C(F)(F)F
C16H17ClF4N2O
null
null
6-chloro-5-fluoro-4-(2-methylpropyl)-3-(prop-2-en-1-yl)-3-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxalin-2-one
null
null
null
InChI=1S/C29H17ClF3NO10S/c30-20-14-16(29(31,32)33)10-13-23(20)40-18-11-12-21(34(38)39)24(15-18)42-28(37)44-26(27(45)41-17-6-2-1-3-7-17)43-25(36)19-8-4-5-9-22(19)35/h1-15,26,35H
AMOFBTUEWMSKNQ-UHFFFAOYSA-N
OC1=C(C=CC=C1)C(=O)OC(OC(=O)OC1=C(C=CC(OC2=C(Cl)C=C(C=C2)C(F)(F)F)=C1)[N](=O)=O)C(=S)OC1=CC=CC=C1
C29H17ClF3NO10S
null
null
1-[({5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy}carbonyl)oxy]-2-phenoxy-2-sulfanylideneethyl 2-hydroxybenzoate
null
null
null
InChI=1S/C14H14Cl2F3N3OS/c1-3-24-5-4-22-11(8(17)6-7(15)14(22)23)10-9(16)12(13(18)19)21(2)20-10/h6,13H,3-5H2,1-2H3
AMOGAFBVJDUCMX-UHFFFAOYSA-N
CCSCCN1C(=O)C(Cl)=CC(F)=C1C1=NN(C)C(C(F)F)=C1Cl
C14H14Cl2F3N3OS
null
null
3-chloro-6-[4-chloro-5-(difluoromethyl)-1-methyl-1H-pyrazol-3-yl]-1-[2-(ethylsulfanyl)ethyl]-5-fluoro-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C10H12FNO3/c1-14-7-3-8(4-7)15-10(13)9-2-6(11)5-12-9/h2,5,7-8,12H,3-4H2,1H3/t7-,8+
AMOJSYZLRKNKAS-OCAPTIKFSA-N
CO[C@H]1C[C@H](C1)OC(=O)C1=CC(F)=CN1
C10H12FNO3
null
null
(1s,3s)-3-methoxycyclobutyl 4-fluoro-1H-pyrrole-2-carboxylate
null
null
null
InChI=1S/C22H18IN3O2/c23-17-11-13-18(14-12-17)24-22(28)26-20(16-9-5-2-6-10-16)19(21(27)25-26)15-7-3-1-4-8-15/h1-14,19-20H,(H,24,28)(H,25,27)/t19-,20-/m1/s1
AMOLTTQMYIZRFL-WOJBJXKFSA-N
IC1=CC=C(NC(=O)N2NC(=O)[C@@H]([C@H]2C2=CC=CC=C2)C2=CC=CC=C2)C=C1
C22H18IN3O2
null
null
(4R,5S)-N-(4-iodophenyl)-3-oxo-4,5-diphenylpyrazolidine-1-carboxamide
null
null
null
InChI=1S/C17H22F3NO2S/c1-6-11-7-9-12(10-8-11)21-14(24-16(2,3)4)13(15(22)23-5)17(18,19)20/h7-10,21H,6H2,1-5H3
AMORTQAJLDOVOW-UHFFFAOYSA-N
CCC1=CC=C(NC(SC(C)(C)C)=C(C(=O)OC)C(F)(F)F)C=C1
C17H22F3NO2S
CCC1=CC=C(NC(SC(C)(C)C)=C(C(=O)OC)C(F)(F)F)C=C1
methyl 3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate
methyl 3-(tert-butylsulfanyl)-3-[(4-ethylphenyl)amino]-2-(trifluoromethyl)prop-2-enoate
{"alternativeParents":["CHEMONTID:0004020","CHEMONTID:0003890","CHEMONTID:0003416","CHEMONTID:0003626","CHEMONTID:0001168","CHEMONTID:0003260","CHEMONTID:0001137","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"directParent":"CHEMONTID:0002279","...
null
null
InChI=1S/C13H9F3N2O/c14-13(15,16)10-4-2-1-3-8(10)12(19)9-5-6-18-7-11(9)17/h1-7H,17H2
AMOSGENZWFSADE-UHFFFAOYSA-N
NC1=CN=CC=C1C(=O)C1=C(C=CC=C1)C(F)(F)F
C13H9F3N2O
C1=CC=C(C(=C1)C(=O)C2=C(C=NC=C2)N)C(F)(F)F
(3-aminopyridin-4-yl)-[2-(trifluoromethyl)phenyl]methanone
4-[2-(trifluoromethyl)benzoyl]pyridin-3-amine
{"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0001322","CHEMONTID:0000321","CHEMONTID:0000283","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0004297","intermediateNodes":[...
null
null
InChI=1S/C12H12F3N3O4S2/c1-3-23(19,20)9-4-5-18(2)11(9)8-6-17-10(7-16-8)24(21,22)12(13,14)15/h4-7H,3H2,1-2H3
AMOVQARDBPGOJZ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N(C)C=C1)C1=NC=C(N=C1)[S](=O)(=O)C(F)(F)F
C12H12F3N3O4S2
null
null
2-[3-(ethanesulfonyl)-1-methyl-1H-pyrrol-2-yl]-5-trifluoromethanesulfonylpyrazine
null
null
null
InChI=1S/C17H23N5O3/c1-24-13-4-2-3-5-14(13)25-15-12-19-17(18)20-16(15)22-8-6-21(7-9-22)10-11-23/h2-5,12,23H,6-11H2,1H3,(H2,18,19,20)
AMOVTHMUAVSPOB-UHFFFAOYSA-N
COC1=C(OC2=CN=C(N)N=C2N2CCN(CCO)CC2)C=CC=C1
C17H23N5O3
COC1=CC=CC=C1OC2=CN=C(N=C2N3CCN(CC3)CCO)N
2-[4-[2-amino-5-(2-methoxyphenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanol
2-{4-[2-amino-5-(2-methoxyphenoxy)pyrimidin-4-yl]piperazin-1-yl}ethan-1-ol
{"alternativeParents":["CHEMONTID:0002463","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0003901","CHEMONTID:0000128","CHEMONTID:0001262","CHEMONTID:0003357","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001897","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:000455...
{"ca":1,"ep":1,"jp":1,"us":1,"wo":2}
null
InChI=1S/C5H4N4.4C2H6OS.2ClH.2Cl.2Ru/c1-2-6-5-7-4-8-9(5)3-1;4*1-4(2)3;;;;;;/h1-4H;4*1-2H3;2*1H;;;;/q;;;;;;;2*-1;2*+2/p-2
AMOWSEOXFFRAIC-UHFFFAOYSA-L
C[S](C)(=O)[Ru++]12([Cl-])([Cl-][Ru++]([Cl-])([Cl-]1)([N]1=CC=CN3N=C[N]2=C13)([S](C)(C)=O)[S](C)(C)=O)[S](C)(C)=O
C13H28Cl4N4O4Ru2S4
null
null
null
null
null
null
InChI=1S/C20H21BrO3S/c21-17-6-8-18(9-7-17)25(22,23)24-20-13-10-19(11-14-20,12-15-20)16-4-2-1-3-5-16/h1-9H,10-15H2
AMOXMGKVTVGRQO-UHFFFAOYSA-N
BrC1=CC=C(C=C1)[S](=O)(=O)OC12CCC(CC1)(CC2)C1=CC=CC=C1
C20H21BrO3S
BrC1=CC=C(C=C1)S(=O)(=O)OC12CCC(CC1)(CC2)C1=CC=CC=C1
null
4-phenylbicyclo[2.2.2]octan-1-yl 4-bromobenzene-1-sulfonate
null
null
null
InChI=1S/C26H29Br2Cl2N5O4/c1-26(2,3)16-39-35-33-24(32-34-35)17-6-8-18(9-7-17)25(36)31-11-4-5-12-38-23-20(29)14-19(15-21(23)30)37-13-10-22(27)28/h6-10,14-15H,4-5,11-13,16H2,1-3H3,(H,31,36)
AMPBBQRHVYEVAR-UHFFFAOYSA-N
CC(C)(C)CON1N=NC(=N1)C1=CC=C(C=C1)C(=O)NCCCCOC1=C(Cl)C=C(OCC=C(Br)Br)C=C1Cl
C26H29Br2Cl2N5O4
null
null
N-(4-{2,6-dichloro-4-[(3,3-dibromoprop-2-en-1-yl)oxy]phenoxy}butyl)-4-[2-(2,2-dimethylpropoxy)-2H-1,2,3,4-tetrazol-5-yl]benzamide
null
null
null
InChI=1S/C26H24N4O.ClH/c1-17(19-8-6-9-23(13-19)31-3)29-18(2)25-14-20-7-4-5-10-24(20)26(30-25)21-11-12-22(15-27)28-16-21;/h4-14,16-18,29H,1-3H3;1H/t17-,18-;/m1./s1
AMPGRSSNXMLRST-JAXOOIEVSA-N
Cl.COC1=CC=CC(=C1)[C@@H](C)N[C@H](C)C1=CC2=C(C=CC=C2)C(=N1)C1=CN=C(C=C1)C#N
C26H25ClN4O
null
null
5-{3-[(1R)-1-{[(1R)-1-(3-methoxyphenyl)ethyl]amino}ethyl]isoquinolin-1-yl}pyridine-2-carbonitrile hydrochloride
null
null
null
InChI=1S/C38H76O2/c1-4-7-10-13-16-19-22-25-28-31-34-38(37(39)40,35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3,(H,39,40)
AMPKYYVOZIPLIE-UHFFFAOYSA-N
CCCCCCCCCCCCC(CCCCCCCCCCCC)(CCCCCCCCCCCC)C(=O)O
C38H76O2
CCCCCCCCCCCCC(CCCCCCCCCCCC)(CCCCCCCCCCCC)C(=O)O
2,2-didodecyltetradecanoic acid
2,2-didodecyltetradecanoic acid
null
null
null
InChI=1S/C15H11N3O6S/c19-11-9-5-3-7-16-13(9)17-14(20)12(11)25(23,24)18-10-6-2-1-4-8(10)15(21)22/h1-7,18H,(H,21,22)(H2,16,17,19,20)
AMPMZGLUDSFCBY-UHFFFAOYSA-N
OC(=O)C1=C(N[S](=O)(=O)C2=C(O)C3=CC=CNC3=NC2=O)C=CC=C1
C15H11N3O6S
null
null
2-(4-hydroxy-2-oxo-2,8-dihydro-1,8-naphthyridine-3-sulfonamido)benzoic acid
null
null
null
InChI=1S/C20H23N7O4/c1-20(2)6-13(26-30-3)15-11(10-28)9-27(14(15)7-20)19-25-18(16(31-19)17(21)29)24-12-4-5-22-23-8-12/h4-5,8-9,28H,6-7,10H2,1-3H3,(H2,21,29)(H,22,24)
AMPNYTFUKPXUMK-UHFFFAOYSA-N
CON=C1CC(C)(C)CC2=C1C(CO)=CN2C1=NC(NC2=CN=NC=C2)=C(O1)C(N)=O
C20H23N7O4
null
null
2-[3-(hydroxymethyl)-4-(methoxyimino)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indol-1-yl]-4-[(pyridazin-4-yl)amino]-1,3-oxazole-5-carboxamide
null
null
null
InChI=1S/C13H17NO/c1-3-10-13(4-2,14-11-15)12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3
AMPSNALTVAHOMZ-UHFFFAOYSA-N
CCCC(CC)(N=C=O)C1=CC=CC=C1
C13H17NO
null
null
(3-isocyanatohexan-3-yl)benzene
null
null
null
InChI=1S/C15H11Cl2N3O5S/c1-10(14-7-2-11(17)9-18-14)19(15(21)8-16)26(24,25)13-5-3-12(4-6-13)20(22)23/h2-7,9H,1,8H2
AMPSOZSENBLMHI-UHFFFAOYSA-N
ClCC(=O)N(C(=C)C1=CC=C(Cl)C=N1)[S](=O)(=O)C1=CC=C(C=C1)[N](=O)=O
C15H11Cl2N3O5S
ClCC(=O)N(C(=C)C1=CC=C(Cl)C=N1)S(=O)(=O)C1=CC=C(C=C1)N(=O)=O
null
2-chloro-N-[1-(5-chloropyridin-2-yl)ethenyl]-N-(4-nitrobenzenesulfonyl)acetamide
null
null
null
InChI=1S/C10H7F3N4O2S2/c1-20-6-2-5(18-16-6)8-14-4(3-21-8)7-15-9(19-17-7)10(11,12)13/h3,5H,2H2,1H3
AMPWCSQFAKVMKB-UHFFFAOYSA-N
CSC1=NOC(C1)C1=NC(=CS1)C1=NOC(=N1)C(F)(F)F
C10H7F3N4O2S2
CSC1=NOC(C1)C1=NC(=CS1)C1=NOC(=N1)C(F)(F)F
null
3-{2-[3-(methylsulfanyl)-4,5-dihydro-1,2-oxazol-5-yl]-1,3-thiazol-4-yl}-5-(trifluoromethyl)-1,2,4-oxadiazole
null
null
null
InChI=1S/C101H149N27O42P2/c1-44(2)25-63(114-76(136)40-108-88(148)69(34-77(137)138)121-96(156)68(113-52(12)133)32-56-38-106-43-110-56)91(151)120-67(29-54-30-80(143)168-73-33-58(20-21-59(54)73)170-172(165,166)167)95(155)116-61(22-23-74(103)134)87(147)107-39-75(135)115-64(26-45(3)4)92(152)125-72(41-129)98(158)128-81(49(9)...
AMQBDPANYRYGLE-AUOWVLDKSA-N
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CC(=O)OC2=CC(O[P](O)(O)=O)=CC=C12)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CN=CN1)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@...
C101H149N27O42P2
null
null
(3S)-3-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-6-amino-2-[(2S,3R)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-{2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2-{2-[(2S)-3-carboxy-2-[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanamido]propanamido]acetamido}-4-methylpentanamido]-3-[2-oxo-7-(phosphonooxy)-2H-chromen-4-yl]propanamido]butanamido]aceta...
null
null
null
InChI=1S/C18H22N6/c1-14(24-13-20-12-22-24)18(23-19-2)17-10-9-16(11-21-17)8-7-15-5-3-4-6-15/h9-15,19H,3-6H2,1-2H3
AMQBVIGERAHLMP-UHFFFAOYSA-N
CNN=C(C(C)N1C=NC=N1)C1=CC=C(C=N1)C#CC1CCCC1
C18H22N6
null
null
5-(2-cyclopentylethynyl)-2-[1-(2-methylhydrazin-1-ylidene)-2-(1H-1,2,4-triazol-1-yl)propyl]pyridine
null
null
null
InChI=1S/C13H12BrF3O3/c1-2-19-12(18)5-3-4-9-6-7-10(14)8-11(9)20-13(15,16)17/h3,5-8H,2,4H2,1H3/b5-3+
AMQHRQKINIOQKJ-HWKANZROSA-N
CCOC(=O)/C=C/CC1=C(C=C(C=C1)Br)OC(F)(F)F
C13H12BrF3O3
CCOC(=O)C=CCC1=C(C=C(C=C1)Br)OC(F)(F)F
ethyl (E)-4-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-enoate
ethyl (2E)-4-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-enoate
null
{"ca":1,"ep":1,"us":2,"wo":2}
null
InChI=1S/C14H30N4O4.H2O4S/c1-13(2,17(19)20)11-15-9-7-5-6-8-10-16-12-14(3,4)18(21)22;1-5(2,3)4/h15-16H,5-12H2,1-4H3;(H2,1,2,3,4)
AMQLMQUBELVNDG-UHFFFAOYSA-N
O[S](O)(=O)=O.CC(C)(CNCCCCCCNCC(C)(C)[N](=O)=O)[N](=O)=O
C14H32N4O8S
null
null
(2-methyl-2-nitropropyl)({6-[(2-methyl-2-nitropropyl)amino]hexyl})amine; sulfuric acid
null
null
null
InChI=1S/C20H20Cl3N5O8S/c1-20(2,3)36-17(29)16(35-19(30)34-11-4-13(21)25-14(22)5-11)27-10-33-9-26(15(27)8-28(31)32)7-12-6-24-18(23)37-12/h4-6,8,16H,7,9-10H2,1-3H3
AMQLWOOBMNOJEC-UHFFFAOYSA-N
CC(C)(C)OC(=O)C(OC(=O)OC1=CC(Cl)=NC(Cl)=C1)N1COCN(CC2=CN=C(Cl)S2)C1=C[N](=O)=O
C20H20Cl3N5O8S
null
null
tert-butyl 2-{5-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(nitromethylidene)-1,3,5-oxadiazinan-3-yl}-2-({[(2,6-dichloropyridin-4-yl)oxy]carbonyl}oxy)acetate
null
null
null
InChI=1S/C25H23F5N4O2S2/c1-5-14-12-38-23(37-4)21(14)16-10-18(25(28,29)30)20(9-13(16)2)36-11-17-15(22(26)27)7-6-8-19(17)34-24(35)33(3)31-32-34/h6-10,12,22H,5,11H2,1-4H3
AMQPLUIIKJHVCC-UHFFFAOYSA-N
CCC1=CSC(SC)=C1C1=CC(=C(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)C=C1C)C(F)(F)F
C25H23F5N4O2S2
null
null
1-[3-(difluoromethyl)-2-({4-[4-ethyl-2-(methylsulfanyl)thiophen-3-yl]-5-methyl-2-(trifluoromethyl)phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C42H28/c1-2-12-29(13-3-1)32-16-10-18-35(27-32)41-37-20-6-8-22-39(37)42(40-23-9-7-21-38(40)41)36-19-11-17-33(28-36)34-25-24-30-14-4-5-15-31(30)26-34/h1-28H/i1D,2D,3D,6D,7D,8D,9D,10D,12D,13D,16D,18D,20D,21D,22D,23D,27D
AMQPSBXWYRQJAJ-SFOZMREDSA-N
[2H]C1=C(C(=C(C(=C1[2H])[2H])C2=C(C(=C(C(=C2[2H])[2H])[2H])C3=C4C(=C(C(=C(C4=C(C5=C(C(=C(C(=C53)[2H])[2H])[2H])[2H])C6=CC=CC(=C6)C7=CC8=CC=CC=C8C=C7)[2H])[2H])[2H])[2H])[2H])[2H])[2H]
C42H28
C1=CC=C(C=C1)C2=CC(=CC=C2)C3=C4C=CC=CC4=C(C5=CC=CC=C53)C6=CC=CC(=C6)C7=CC8=CC=CC=C8C=C7
1,2,3,4,5,6,7,8-octadeuterio-9-(3-naphthalen-2-ylphenyl)-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracene
9-[(2,2',3',4,4',5,5',6,6'-²H₉)-[1,1'-biphenyl]-3-yl]-10-[3-(naphthalen-2-yl)phenyl](²H₈)anthracene
null
null
null
InChI=1S/C13H16O6/c14-4-8-1-10(6-16)18-12(8)3-13-9(5-15)2-11(7-17)19-13/h1-2,14-17H,3-7H2
AMQZTOSQHXAZQJ-UHFFFAOYSA-N
OCC1=CC(CO)=C(CC2=C(CO)C=C(CO)O2)O1
C13H16O6
null
null
(2-{[3,5-bis(hydroxymethyl)furan-2-yl]methyl}-5-(hydroxymethyl)furan-3-yl)methanol
null
null
null
InChI=1S/C19H25N3O2/c1-23-17-7-6-16(15-18(17)24-2)8-10-21-11-13-22(14-12-21)19-5-3-4-9-20-19/h3-7,9,15H,8,10-14H2,1-2H3
AMRDFXICIGZUMO-UHFFFAOYSA-N
COC1=C(C=C(C=C1)CCN2CCN(CC2)C3=CC=CC=N3)OC
C19H25N3O2
COC1=C(C=C(C=C1)CCN2CCN(CC2)C3=CC=CC=N3)OC
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-pyridin-2-ylpiperazine
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(pyridin-2-yl)piperazine
{"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0004111","CHEMONTID:0000186","CHEMONTID:0004742","CHEMONTID:0003901","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0003357","CHEMONTID:0000283","CHEMONTID:0003899","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:000415...
null
null
InChI=1S/C39H48N2O10S2.Na/c1-38(2)30-26-28(36(42)43)18-20-32(30)40(22-12-14-24-52(45,46)47)34(38)16-10-8-6-7-9-11-17-35-39(3,4)31-27-29(37(44)51-5)19-21-33(31)41(35)23-13-15-25-53(48,49)50;/h6-11,16-21,26-27,34H,12-15,22-25H2,1-5H3,(H2-,42,43,45,46,47,48,49,50);
AMRFUDBPPGEZTA-UHFFFAOYSA-N
[Na].COC(=O)C1=CC=C2C(=C1)C(C)(C)C(C=CC=CC=CC=CC1N(CCCC[S](O)(=O)=O)C3=CC=C(C=C3C1(C)C)C(O)=O)=[N+]2CCCC[S]([O-])(=O)=O
C39H48N2NaO10S2
null
null
2-{8-[5-carboxy-3,3-dimethyl-1-(4-sulfobutyl)-2,3-dihydro-1H-indol-2-yl]octa-1,3,5,7-tetraen-1-yl}-5-(methoxycarbonyl)-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indol-1-ium sodium
null
null
null
InChI=1S/C12H11ClO6.2C6H15N/c1-2-19-12(18)6-3-4-7(8(13)5-6)9(10(14)15)11(16)17;2*1-4-7(5-2)6-3/h3-5,9H,2H2,1H3,(H,14,15)(H,16,17);2*4-6H2,1-3H3
AMRGHMINBIKHAL-UHFFFAOYSA-N
CCOC(=O)C1=CC(Cl)=C(C=C1)C(C(O)=O)C(O)=O.CCN(CC)CC.CCN(CC)CC
C24H41ClN2O6
null
null
2-[2-chloro-4-(ethoxycarbonyl)phenyl]propanedioic acid; bis(triethylamine)
null
null
null
InChI=1S/C15H20N2O2/c18-15-6-5-13-3-1-2-4-14(13)17(15)8-7-16-9-11-19-12-10-16/h1-4H,5-12H2
AMRIBFFMKILINR-UHFFFAOYSA-N
O=C1CCC2=CC=CC=C2N1CCN1CCOCC1
C15H20N2O2
C1CC(=O)N(C2=CC=CC=C21)CCN3CCOCC3
1-(2-morpholin-4-ylethyl)-3,4-dihydroquinolin-2-one
1-[2-(morpholin-4-yl)ethyl]-1,2,3,4-tetrahydroquinolin-2-one
{"alternativeParents":["CHEMONTID:0001715","CHEMONTID:0000392","CHEMONTID:0002448","CHEMONTID:0001664","CHEMONTID:0002239","CHEMONTID:0000160","CHEMONTID:0000347","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
null
null
InChI=1S/C26H26ClN5O4/c1-16(29-25(33)22-19(27)11-8-13-28-22)24(35-3)23-21(34-2)15-18(26(30-23)36-4)20-12-14-32(31-20)17-9-6-5-7-10-17/h5-16,24H,1-4H3,(H,29,33)
AMRILOSDQGIQCO-UHFFFAOYSA-N
COC(C(C)NC(=O)C1=C(Cl)C=CC=N1)C1=NC(OC)=C(C=C1OC)C1=NN(C=C1)C1=CC=CC=C1
C26H26ClN5O4
null
null
3-chloro-N-{1-[3,6-dimethoxy-5-(1-phenyl-1H-pyrazol-3-yl)pyridin-2-yl]-1-methoxypropan-2-yl}pyridine-2-carboxamide
null
null
null
InChI=1S/C30H38N4O4/c1-30(2,3)38-29(36)34-19-17-33(18-20-34)16-8-15-32(4)24-11-12-27-26(21-24)25(13-14-31-27)28(35)37-22-23-9-6-5-7-10-23/h5-7,9-14,21H,8,15-20,22H2,1-4H3
AMRNMJQLSBGVRX-UHFFFAOYSA-N
CN(CCCN1CCN(CC1)C(=O)OC(C)(C)C)C1=CC2=C(C=C1)N=CC=C2C(=O)OCC1=CC=CC=C1
C30H38N4O4
CN(CCCN1CCN(CC1)C(=O)OC(C)(C)C)C1=CC2=C(C=C1)N=CC=C2C(=O)OCC1=CC=CC=C1
null
benzyl 6-[(3-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}propyl)(methyl)amino]quinoline-4-carboxylate
null
null
null
InChI=1S/C21H17F3O3/c1-9-7-11(17-12(22)3-4-13(23)19(17)24)8-10(2)16(9)18-20(25)14-5-6-15(27-14)21(18)26/h3-4,7-8,14-15,25H,5-6H2,1-2H3
AMRRLBJMUUKIJT-UHFFFAOYSA-N
CC1=CC(=CC(C)=C1C1=C(O)C2CCC(O2)C1=O)C1=C(F)C(F)=CC=C1F
C21H17F3O3
null
null
4-hydroxy-3-{2',3',6'-trifluoro-3,5-dimethyl-[1,1'-biphenyl]-4-yl}-8-oxabicyclo[3.2.1]oct-3-en-2-one
null
null
null
InChI=1S/C19H25F6NO2S2/c1-5-6-15(13-7-9-14(20)10-8-13)17(2,16(29)26(3)4)30(27,28)12-11-18(21,22)19(23,24)25/h7-10,15H,5-6,11-12H2,1-4H3
AMRSOGNOWOZLRD-UHFFFAOYSA-N
CCCC(C1=CC=C(F)C=C1)C(C)(C(=S)N(C)C)[S](=O)(=O)CCC(F)(F)C(F)(F)F
C19H25F6NO2S2
CCCC(C1=CC=C(F)C=C1)C(C)(C(=S)N(C)C)S(=O)(=O)CCC(F)(F)C(F)(F)F
null
3-(4-fluorophenyl)-N,N,2-trimethyl-2-(3,3,4,4,4-pentafluorobutanesulfonyl)hexanethioamide
null
null
null
InChI=1S/C10H20O4/c1-5-6-12-7-9(11)8-13-14-10(2,3)4/h5,9,11H,1,6-8H2,2-4H3
AMRVMQHRIJDWLN-UHFFFAOYSA-N
CC(C)(C)OOCC(O)COCC=C
C10H20O4
CC(C)(C)OOCC(O)COCC=C
null
1-(tert-butylperoxy)-3-(prop-2-en-1-yloxy)propan-2-ol
null
null
null
InChI=1S/C20H26O3Si/c1-20(2,3)24(16-10-6-4-7-11-16,17-12-8-5-9-13-17)22-15-19-18(14-21)23-19/h4-13,18-19,21H,14-15H2,1-3H3/t18-,19-/m1/s1
AMSACQIRJIGRBF-RTBURBONSA-N
CC(C)(C)[Si](OC[C@H]1O[C@@H]1CO)(C1=CC=CC=C1)C1=CC=CC=C1
C20H26O3Si
CC(C)(C)[Si](OCC1OC1CO)(C1=CC=CC=C1)C1=CC=CC=C1
null
[(2R,3R)-3-{[(tert-butyldiphenylsilyl)oxy]methyl}oxiran-2-yl]methanol
null
null
null
InChI=1S/C22H34Si2.12CO.4Co/c1-23(2,3)15-13-19-9-7-11-21(17-19)22-12-8-10-20(18-22)14-16-24(4,5)6;12*1-2;;;;/h17-18,21-22H,7-12H2,1-6H3;;;;;;;;;;;;;;;;/t21-,22-;;;;;;;;;;;;;;;;/m0................/s1
AMSAOERTJWCHJX-ANQWMKFISA-N
[H][C@@]1(CCCC(=C1)[C]12#[C]3([Si](C)(C)C)[Co]1(C#[O])(C#[O])(C#[O])[Co]23(C#[O])(C#[O])C#[O])[C@@]1([H])CCCC(=C1)[C]12#[C]3([Si](C)(C)C)[Co]1(C#[O])(C#[O])(C#[O])[Co]23(C#[O])(C#[O])C#[O]
C34H34Co4O12Si2
null
null
{4-[(1R,1'R)-3'-[1,1,1,2,2,2-hexakis(hydroxymethyl)-4-(trimethylsilyl)-1,2-dicobaltatricyclo[1.1.0.0²,⁴]but-3-yn-3-yl]-[1,1'-bi(cyclohexane)]-2,2'-dien-3-yl]-1,1,1,2,2,2-hexakis(hydroxymethyl)-1,2-dicobaltatricyclo[1.1.0.0²,⁴]but-3-yn-3-yl}trimethylsilane
null
null
null
InChI=1S/C24H21N5O3/c1-28(15-17-5-3-2-4-6-17)24(31)29-16-26-23(27-29)19-9-13-21(14-10-19)32-20-11-7-18(8-12-20)22(25)30/h2-14,16H,15H2,1H3,(H2,25,30)
AMSAZTUGPOIFTI-UHFFFAOYSA-N
CN(CC1=CC=CC=C1)C(=O)N1C=NC(=N1)C1=CC=C(OC2=CC=C(C=C2)C(N)=O)C=C1
C24H21N5O3
CN(CC1=CC=CC=C1)C(=O)N1C=NC(=N1)C1=CC=C(OC2=CC=C(C=C2)C(N)=O)C=C1
N-benzyl-3-[4-(4-carbamoylphenoxy)phenyl]-N-methyl-1,2,4-triazole-1-carboxamide
N-benzyl-3-[4-(4-carbamoylphenoxy)phenyl]-N-methyl-1H-1,2,4-triazole-1-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003314","CHEMONTID:0002463","CHEMONTID:0000178","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000321","CHEMONTID:0004144","CHEMONTID:0001662","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Diphenylether","...
{"us":2}
null
InChI=1S/C10H8BrNO3/c1-7-2-4-8(5-3-7)9(13)6-10(11)12(14)15/h2-6H,1H3
AMSDBAKOVFTMFN-UHFFFAOYSA-N
CC1=CC=C(C=C1)C(=O)C=C(Br)[N](=O)=O
C10H8BrNO3
CC1=CC=C(C=C1)C(=O)C=C(Br)N(=O)=O
null
3-bromo-1-(4-methylphenyl)-3-nitroprop-2-en-1-one
null
null
null
InChI=1S/C22H14O8/c23-19(24)13-5-1-11(2-6-13)15-9-18(22(29)30)16(10-17(15)21(27)28)12-3-7-14(8-4-12)20(25)26/h1-10H,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
AMSDUJSGRUNTLC-UHFFFAOYSA-N
C1=CC(=CC=C1C2=CC(=C(C=C2C(=O)O)C3=CC=C(C=C3)C(=O)O)C(=O)O)C(=O)O
C22H14O8
C1=CC(=CC=C1C2=CC(=C(C=C2C(=O)O)C3=CC=C(C=C3)C(=O)O)C(=O)O)C(=O)O
2,5-bis(4-carboxyphenyl)terephthalic acid
4-(4-carboxyphenyl)-[1,1'-biphenyl]-2,4',5-tricarboxylic acid
null
{"us":4}
null
InChI=1S/C20H26N4O4S2/c1-3-23-17(5-7-22-23)28-19(26)15-13-21-16(6-8-27-2)24(18(15)25)14-11-20(12-14)29-9-4-10-30-20/h5,7,13-14H,3-4,6,8-12H2,1-2H3
AMSKBQNFYKMRBE-UHFFFAOYSA-N
CCN1N=CC=C1OC(=O)C1=CN=C(CCOC)N(C2CC3(C2)SCCCS3)C1=O
C20H26N4O4S2
null
null
1-ethyl-1H-pyrazol-5-yl 1-{5,9-dithiaspiro[3.5]nonan-2-yl}-2-(2-methoxyethyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C26H19N3O5/c1-25-26(33,24(31)32)10-17(34-25)28-15-8-4-2-6-12(15)19-20-14(11-27-23(20)30)18-13-7-3-5-9-16(13)29(25)22(18)21(19)28/h2-9,17,33H,10-11H2,1H3,(H,27,30)(H,31,32)/t17-,25+,26+/m1/s1
AMSOPBXQXSAAAC-PLZPTFKGSA-N
[H][C@]12C[C@](O)(C(O)=O)[C@](C)(O1)N1C3=CC=CC=C3C3=C1C1=C(C4=CC=CC=C4N21)C1=C3CNC1=O
C26H19N3O5
C[C@]12O[C@H](C[C@]1(O)C(=O)O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
null
(15S,16R,18R)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1¹⁵,¹⁸.0²,⁶.0⁷,²⁷.0⁸,¹³.0¹⁹,²⁶.0²⁰,²⁵]octacosa-1(26),2(6),7(27),8,10,12,20,22,24-nonaene-16-carboxylic acid
{"intermediateNodes":["CHEMONTID:0001865"],"alternativeParents":["CHEMONTID:0004392","CHEMONTID:0001733","CHEMONTID:0001820","CHEMONTID:0002497","CHEMONTID:0001359","CHEMONTID:0002448","CHEMONTID:0001670","CHEMONTID:0004144","CHEMONTID:0000090","CHEMONTID:0001967","CHEMONTID:0000160","CHEMONTID:0001663","CHEMONTID:0004...
null
null
InChI=1S/C49H56N10O5/c50-45-43-44(34-10-13-39(14-11-34)64-38-8-2-1-3-9-38)54-59(46(43)52-31-51-45)37-7-5-23-57(30-37)49(63)56-26-18-32(19-27-56)6-4-22-55-24-20-33(21-25-55)35-12-15-40-36(28-35)29-58(48(40)62)41-16-17-42(60)53-47(41)61/h1-3,8-15,28,31-33,37,41H,4-7,16-27,29-30H2,(H2,50,51,52)(H,53,60,61)/t37-,41?/m1/s1
AMSOVHSSSXOBTK-CYUWIZFFSA-N
C1C[C@H](CN(C1)C(=O)N2CCC(CC2)CCCN3CCC(CC3)C4=CC5=C(C=C4)C(=O)N(C5)C6CCC(=O)NC6=O)N7C8=NC=NC(=C8C(=N7)C9=CC=C(C=C9)OC1=CC=CC=C1)N
C49H56N10O5
C1CC(CN(C1)C(=O)N2CCC(CC2)CCCN3CCC(CC3)C4=CC5=C(C=C4)C(=O)N(C5)C6CCC(=O)NC6=O)N7C8=NC=NC(=C8C(=N7)C9=CC=C(C=C9)OC1=CC=CC=C1)N
3-[6-[1-[3-[1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]propyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
3-{5-[1-(3-{1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl}propyl)piperidin-4-yl]-1-oxo-2,3-dihydro-1H-isoindol-2-yl}piperidine-2,6-dione
null
null
null
InChI=1S/2C25H25N2.C17H13N2.Ir/c2*1-15-9-7-11-18-20(15)17-10-8-12-19-21(17)27-22(16(2)26-23(18)27)25(4)14-6-5-13-24(19,25)3;1-11-12(2)18-19-16-10-6-5-8-14(16)13-7-3-4-9-15(13)17(11)19;/h2*7-10,12H,5-6,13-14H2,1-4H3;3-9H,1-2H3;/q3*-1;+3/i2*1D3,2D3;;
AMSQDRKDYCPTJZ-YLPPIPGESA-N
C12=CC=CC=C1C1=C3[C-]([Ir+3]45([C-]6=CC=C(C7=C6C6=[N]4C(C([2H])([2H])[2H])=C4C8(C(C9=C(C7=CC=C9)N64)(C)CCCC8)C)C([2H])([2H])[2H])([C-]4=CC=C(C6=C4C4=[N]5C(C([2H])([2H])[2H])=C5C7(C(C8=C(C6=CC=C8)N45)(C)CCCC7)C)C([2H])([2H])[2H])[N]4=C(C)C(C)=C2N34)=CC=C1
C67H63IrN6
null
null
null
null
null
null
InChI=1S/C32H40ClF2N3O3S/c33-24-7-9-28(10-8-24)42(40,41)38-29(23-19-25(34)21-26(35)20-23)5-4-6-30(38)32(13-14-32)22-31(39)37-17-11-27(12-18-37)36-15-2-1-3-16-36/h7-10,19-21,27,29-30H,1-6,11-18,22H2
AMSVUJNBRWCVMF-UHFFFAOYSA-N
FC1=CC(=CC(F)=C1)C1CCCC(N1[S](=O)(=O)C1=CC=C(Cl)C=C1)C1(CC(=O)N2CCC(CC2)N2CCCCC2)CC1
C32H40ClF2N3O3S
C1CCN(CC1)C2CCN(CC2)C(=O)CC3(CC3)C4CCCC(N4S(=O)(=O)C5=CC=C(C=C5)Cl)C6=CC(=CC(=C6)F)F
2-[1-[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
1-{[1,4'-bipiperidin]-1'-yl}-2-{1-[1-(4-chlorobenzenesulfonyl)-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl}ethan-1-one
null
null
null
InChI=1S/C24H22BrClF3N5O3/c1-5-20-30-21(12(2)3)22(37-20)13-9-15(24(27,28)29)19(10-17(13)26)36-11-14-16(25)7-6-8-18(14)34-23(35)33(4)31-32-34/h6-10,12H,5,11H2,1-4H3
AMSXACCDLMZZKF-UHFFFAOYSA-N
CCC1=NC(C(C)C)=C(O1)C1=CC(=C(OCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)C=C1Cl)C(F)(F)F
C24H22BrClF3N5O3
null
null
1-[3-bromo-2-({5-chloro-4-[2-ethyl-4-(propan-2-yl)-1,3-oxazol-5-yl]-2-(trifluoromethyl)phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H18Cl4N2O3/c1-26(20(28)13-7-14(21)10-15(22)8-13)11-19(25-29-2)16(5-6-27)12-3-4-17(23)18(24)9-12/h3-4,6-10,16H,5,11H2,1-2H3
AMSYEIHPTWJTRT-UHFFFAOYSA-N
CON=C(CN(C)C(=O)C1=CC(Cl)=CC(Cl)=C1)C(CC=O)C1=CC(Cl)=C(Cl)C=C1
C20H18Cl4N2O3
CN(CC(=NOC)C(CC=O)C1=CC(=C(C=C1)Cl)Cl)C(=O)C2=CC(=CC(=C2)Cl)Cl
3,5-dichloro-N-[3-(3,4-dichlorophenyl)-2-methoxyimino-5-oxopentyl]-N-methylbenzamide
3,5-dichloro-N-[3-(3,4-dichlorophenyl)-2-(methoxyimino)-5-oxopentyl]-N-methylbenzamide
{"alternativeParents":["CHEMONTID:0000178","CHEMONTID:0002564","CHEMONTID:0000321","CHEMONTID:0001030","CHEMONTID:0001664","CHEMONTID:0002434","CHEMONTID:0001010","CHEMONTID:0004557","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003099","intermediateNodes":["CHEMONTID:0003096"]...
null
null
InChI=1S/C30H35FN9O9P/c1-15(2)27(42)47-23-21(31)26(40-14-34-22-24(40)35-29(32)36-25(22)41)48-30(23,38-39-33)13-45-50(44,37-17(5)28(43)46-16(3)4)49-20-12-8-10-18-9-6-7-11-19(18)20/h6-12,14-17,21,23,26H,13H2,1-5H3,(H,37,44)(H3,32,35,36,41)/t17-,21+,23-,26+,30+,50?/m0/s1
AMSYZLZUPFTXNY-BKNSMXKDSA-N
C[C@@H](C(=O)OC(C)C)NP(=O)(OC[C@@]1([C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=C(NC3=O)N)F)OC(=O)C(C)C)N=[N+]=[N-])OC4=CC=CC5=CC=CC=C54
C30H35FN9O9P
CC(C)C(=O)OC1C(C(OC1(COP(=O)(NC(C)C(=O)OC(C)C)OC2=CC=CC3=CC=CC=C32)N=[N+]=[N-])N4C=NC5=C4N=C(NC5=O)N)F
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-azido-4-fluoro-2-[[naphthalen-1-yloxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-3-yl] 2-methylpropanoate
propan-2-yl (2S)-2-[({[(2R,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-2-azido-4-fluoro-3-[(2-methylpropanoyl)oxy]oxolan-2-yl]methoxy}(naphthalen-1-yloxy)phosphoryl)amino]propanoate
null
{"wo":1,"us":1}
null
InChI=1S/C25H50O4/c1-2-3-4-5-6-7-8-9-12-15-18-27-21-24-20-25(29-22-24)23-28-19-16-13-10-11-14-17-26/h24-26H,2-23H2,1H3/t24-,25-/m1/s1
AMSZSSANEPRYHH-JWQCQUIFSA-N
CCCCCCCCCCCCOC[C@H]1C[C@@H](OC1)COCCCCCCCO
C25H50O4
CCCCCCCCCCCCOCC1CC(OC1)COCCCCCCCO
7-[[(2R,4R)-4-(dodecoxymethyl)oxolan-2-yl]methoxy]heptan-1-ol
7-{[(2R,4R)-4-[(dodecyloxy)methyl]oxolan-2-yl]methoxy}heptan-1-ol
null
{"ep":2,"us":1}
null
InChI=1S/C16H24ClN/c1-18(16-10-6-3-7-11-16)13-15(17)12-14-8-4-2-5-9-14/h2,4-5,8-9,15-16H,3,6-7,10-13H2,1H3
AMTARWSGMNBJHB-UHFFFAOYSA-N
CN(CC(Cl)CC1=CC=CC=C1)C1CCCCC1
C16H24ClN
null
null
N-(2-chloro-3-phenylpropyl)-N-methylcyclohexanamine
null
null
null
InChI=1S/C18H28O4S/c1-4-5-6-7-8-9-18(22-23(3,19)20)15-12-16-10-13-17(21-2)14-11-16/h5-6,10-11,13-14,18H,4,7-9,12,15H2,1-3H3/b6-5-
AMTILXFQAIXITH-WAYWQWQTSA-N
CC\C=C/CCCC(CCC1=CC=C(OC)C=C1)O[S](C)(=O)=O
C18H28O4S
null
null
(7Z)-1-(4-methoxyphenyl)dec-7-en-3-yl methanesulfonate
null
null
null
InChI=1S/C16H11ClN4O/c1-10-7-19-8-14(16-20-9-21-22-16)15(10)13(6-18)11-3-2-4-12(17)5-11/h2-5,7-9,13H,1H3
AMTIUTITGJBASX-UHFFFAOYSA-N
CC1=C(C(C#N)C2=CC(Cl)=CC=C2)C(=CN=C1)C1=NC=NO1
C16H11ClN4O
null
null
2-(3-chlorophenyl)-2-[3-methyl-5-(1,2,4-oxadiazol-5-yl)pyridin-4-yl]acetonitrile
null
null
null
InChI=1S/C16H13ClFN3O2/c17-11-5-6-13(14(22)4-2-1-3-7-19)15(8-11)23-16-20-9-12(18)10-21-16/h5-6,8-10H,1-4H2
AMTKAHGTJDGIHE-UHFFFAOYSA-N
FC1=CN=C(OC2=C(C=CC(Cl)=C2)C(=O)CCCCC#N)N=C1
C16H13ClFN3O2
null
null
6-{4-chloro-2-[(5-fluoropyrimidin-2-yl)oxy]phenyl}-6-oxohexanenitrile
null
null
null
InChI=1S/C42H76N12O12S2/c1-20(2)15-26(49-36(60)27(16-21(3)4)51-40(64)32(22(5)6)53-30(55)18-47-34(58)24(43)11-10-13-46-42(44)45)37(61)52-29(19-67)39(63)48-25(12-14-68-9)35(59)50-28(17-31(56)57)38(62)54-33(23(7)8)41(65)66/h20-29,32-33,67H,10-19,43H2,1-9H3,(H,47,58)(H,48,63)(H,49,60)(H,50,59)(H,51,64)(H,52,61)(H,53,55)(H,...
AMTKQIPNMIXGTG-QVQLJGKDSA-N
CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)CCCNC(N)=N)C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
C42H76N12O12S2
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-amino-5-carbamimidamidopentanamido]acetamido}-3-methylbutanamido]-4-methylpentanamido]-4-methylpentanamido]-3-sulfanylpropanamido]-4-(methylsulfanyl)butanamido]-3-carboxypropanamido]-3-methylbutanoic acid
null
null
null
InChI=1S/C22H28F5N5O7S2/c1-6-40(34,35)28-10-17-13(3)32(41(36,37)18-11-31(19(23)24)30-12(18)2)15-9-14(7-8-16(15)38-17)29-20(33)39-21(4,5)22(25,26)27/h7-9,11,13,17,19,28H,6,10H2,1-5H3,(H,29,33)/t13-,17+/m1/s1
AMTNVSQAJGSOCQ-DYVFJYSZSA-N
CC[S](=O)(=O)NC[C@@H]1OC2=CC=C(NC(=O)OC(C)(C)C(F)(F)F)C=C2N([C@@H]1C)[S](=O)(=O)C1=CN(N=C1C)C(F)F
C22H28F5N5O7S2
CCS(=O)(=O)NCC1OC2=CC=C(NC(=O)OC(C)(C)C(F)(F)F)C=C2N(C1C)S(=O)(=O)C1=CN(N=C1C)C(F)F
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(ethylsulfonylamino)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
1,1,1-trifluoro-2-methylpropan-2-yl N-[(2S,3R)-4-{[1-(difluoromethyl)-3-methyl-1H-pyrazol-4-yl]sulfonyl}-2-(ethanesulfonamidomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbamate
null
{"wo":1,"us":1}
null