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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/C14H15NO6/c1-7(16)10(13(18)9-2-3-9)4-8-5-11(15(20)21)14(19)12(17)6-8/h5-6,9-10,17,19H,2-4H2,1H3
APLOOOFMPWVFDJ-UHFFFAOYSA-N
CC(=O)C(CC1=CC(=C(O)C(O)=C1)[N](=O)=O)C(=O)C1CC1
C14H15NO6
CC(=O)C(CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C(=O)C2CC2
1-cyclopropyl-2-[(3,4-dihydroxy-5-nitrophenyl)methyl]butane-1,3-dione
1-cyclopropyl-2-[(3,4-dihydroxy-5-nitrophenyl)methyl]butane-1,3-dione
{"alternativeParents":["CHEMONTID:0000036","CHEMONTID:0004612","CHEMONTID:0000135","CHEMONTID:0003926","CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0000118","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0000278","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003609"],"directParent":"...
{"de":1,"us":1}
null
InChI=1S/C6H10N2S3/c1-3-4(2)10-6-8-7-5(9)11-6/h4H,3H2,1-2H3,(H,7,9)
APLQCUQNHPBMRZ-UHFFFAOYSA-N
CCC(C)SC1=NNC(=S)S1
C6H10N2S3
CCC(C)SC1=NNC(=S)S1
5-butan-2-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione
5-(butan-2-ylsulfanyl)-2,3-dihydro-1,3,4-thiadiazole-2-thione
{"alternativeParents":["CHEMONTID:0003863","CHEMONTID:0000093","CHEMONTID:0004144","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004631","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ...
null
null
InChI=1S/C20H13F2N5O5S/c21-20(22)31-13-8-14-17(24-10-13)32-18(25-14)16-19(33(23,28)29)27-7-6-12(9-15(27)26-16)30-11-4-2-1-3-5-11/h1-10,20H,(H2,23,28,29)
APLSKVFIIMWTSH-UHFFFAOYSA-N
N[S](=O)(=O)C1=C(N=C2C=C(OC3=CC=CC=C3)C=CN12)C1=NC2=CC(OC(F)F)=CN=C2O1
C20H13F2N5O5S
null
null
2-[6-(difluoromethoxy)-[1,3]oxazolo[5,4-b]pyridin-2-yl]-7-phenoxyimidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C22H16N2O2/c23-22-16-11-12-17-21(26-13-25-17)19(16)18(14-7-3-1-4-8-14)20(24-22)15-9-5-2-6-10-15/h1-12H,13H2,(H2,23,24)
APLXMHLHOWGMCR-UHFFFAOYSA-N
NC1=C2C=CC3=C(OCO3)C2=C(C2=CC=CC=C2)C(=N1)C1=CC=CC=C1
C22H16N2O2
C1OC2=C(O1)C3=C(C=C2)C(=NC(=C3C4=CC=CC=C4)C5=CC=CC=C5)N
8,9-diphenyl-[1,3]dioxolo[4,5-f]isoquinolin-6-amine
8,9-diphenyl-2H-[1,3]dioxolo[4,5-f]isoquinolin-6-amine
null
null
null
InChI=1S/2C3H4N2.HNO3/c2*1-2-5-3-4-1;2-1(3)4/h2*1-3H,(H,4,5);(H,2,3,4)
APMAGOVPTGJYIS-UHFFFAOYSA-N
N1C=CN=C1.N1C=CN=C1.O[N](=O)=O
C6H9N5O3
null
null
bis(1H-imidazole); nitric acid
null
null
null
InChI=1S/C18H12BrF7N6O6S2/c1-3-39(34,35)13-12(29-14-27-5-8(19)6-32(13)14)31-7-10-9(4-11(31)33)28-15(30(10)2)38-40(36,37)18(25,26)16(20,21)17(22,23)24/h4-7H,3H2,1-2H3
APMATGRDBJBLRE-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC(Br)=CN12)N1C=C2N(C)C(O[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)=NC2=CC1=O
C18H12BrF7N6O6S2
CCS(=O)(=O)C1=C(N=C2N=CC(Br)=CN12)N1C=C2N(C)C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)=NC2=CC1=O
null
5-[6-bromo-3-(ethanesulfonyl)imidazo[1,2-a]pyrimidin-2-yl]-3-methyl-6-oxo-3H,5H,6H-imidazo[4,5-c]pyridin-2-yl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
null
null
null
InChI=1S/C15H17F3N6O3S/c1-8(2)27-14(26)24(13-20-21-22-23(13)3)12(25)9-5-6-11(15(16,17)18)19-10(9)7-28-4/h5-6,8H,7H2,1-4H3
APMLQZHPJFSLEE-UHFFFAOYSA-N
CSCC1=C(C=CC(=N1)C(F)(F)F)C(=O)N(C(=O)OC(C)C)C1=NN=NN1C
C15H17F3N6O3S
null
null
propan-2-yl N-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)-N-{2-[(methylsulfanyl)methyl]-6-(trifluoromethyl)pyridine-3-carbonyl}carbamate
null
null
null
InChI=1S/C17H18F3N5OS/c1-17(2,15-21-13(9-27-3)22-23-15)25-8-7-11(24-25)14-10(18)5-4-6-12(14)26-16(19)20/h4-8,16H,9H2,1-3H3,(H,21,22,23)
APMLTSXPVCKOPK-UHFFFAOYSA-N
CSCC1=NN=C(N1)C(C)(C)N1C=CC(=N1)C1=C(OC(F)F)C=CC=C1F
C17H18F3N5OS
CSCC1=NN=C(N1)C(C)(C)N1C=CC(=N1)C1=C(OC(F)F)C=CC=C1F
null
3-(2-{3-[2-(difluoromethoxy)-6-fluorophenyl]-1H-pyrazol-1-yl}propan-2-yl)-5-[(methylsulfanyl)methyl]-4H-1,2,4-triazole
null
null
null
InChI=1S/C40H50B2BrNO2/c1-21(2)27-15-30(23(5)6)38(31(16-27)24(7)8)41-36-13-14-37-42(46-35-20-29(43)19-34(45-41)40(35)44(36)37)39-32(25(9)10)17-28(22(3)4)18-33(39)26(11)12/h13-26H,1-12H3
APMSMOCMCKTXLV-UHFFFAOYSA-N
CC(C)C1=CC(C(C)C)=C(B2OC3=CC(Br)=CC4=C3N3C2=CC=C3B(O4)C2=C(C=C(C=C2C(C)C)C(C)C)C(C)C)C(=C1)C(C)C
C40H50B2BrNO2
null
null
6-bromo-2,10-bis[2,4,6-tris(propan-2-yl)phenyl]-3,9-dioxa-14-aza-2,10-diboratetracyclo[6.5.2.0⁴,¹⁵.0¹¹,¹⁴]pentadeca-1(13),4,6,8(15),11-pentaene
null
null
null
InChI=1S/C16H14FN5O/c1-3-11-7-14(23-16-19-9-12(17)10-20-16)15(18-8-11)22-6-5-13(4-2)21-22/h3,5-10H,1,4H2,2H3
APMUSNTWRSBBHO-UHFFFAOYSA-N
CCC1=NN(C=C1)C1=C(OC2=NC=C(F)C=N2)C=C(C=C)C=N1
C16H14FN5O
null
null
2-{[5-ethenyl-2-(3-ethyl-1H-pyrazol-1-yl)pyridin-3-yl]oxy}-5-fluoropyrimidine
null
null
null
InChI=1S/C20H22N6O2S/c1-20(2)8-15(25-28-3)14-11-23-26(16(14)9-20)17-7-13(18(21)27)19(29-17)24-12-5-4-6-22-10-12/h4-7,10-11,24H,8-9H2,1-3H3,(H2,21,27)
APMXOPUZLCKTAU-UHFFFAOYSA-N
CON=C1CC(C)(C)CC2=C1C=NN2C1=CC(C(N)=O)=C(NC2=CN=CC=C2)S1
C20H22N6O2S
CON=C1CC(C)(C)CC2=C1C=NN2C1=CC(C(N)=O)=C(NC2=CN=CC=C2)S1
null
5-[4-(methoxyimino)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-1-yl]-2-[(pyridin-3-yl)amino]thiophene-3-carboxamide
null
null
null
InChI=1S/2C5H10O2.2C4H9.Sn/c2*1-5(2,3)4(6)7;2*1-3-4-2;/h2*1-3H3,(H,6,7);2*1,3-4H2,2H3;/q;;;;+2/p-2
APMYSCLROMMTBL-UHFFFAOYSA-L
CCC[CH2].CCC[CH2].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].[Sn+2]
C18H36O4Sn
CCC[CH2].CCC[CH2].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].[Sn+2]
null
dibutyl[(2,2-dimethylpropanoyl)oxy]stannyl 2,2-dimethylpropanoate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0001524","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0003609"],"substituents":["Carboxylic acid salt","Monocarboxylic acid or derivatives","Carboxylic acid","Organic oxygen compound","Organic oxid...
null
null
InChI=1S/C24H13F3N8O/c1-34-13-19(22(33-34)24(25,26)27)23(36)32-20-5-3-2-4-17(20)18-6-16(10-30)21(7-15(18)9-29)35-12-14(8-28)11-31-35/h2-7,11-13H,1H3,(H,32,36)
APNATWIWCHCNOC-UHFFFAOYSA-N
CN1C=C(C(=O)NC2=C(C=CC=C2)C2=C(C=C(N3C=C(C=N3)C#N)C(=C2)C#N)C#N)C(=N1)C(F)(F)F
C24H13F3N8O
null
null
N-[2',5'-dicyano-4'-(4-cyano-1H-pyrazol-1-yl)-[1,1'-biphenyl]-2-yl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C56H73N13O11S2/c1-4-33(2)47(55(78)67-45(29-70)53(76)62-40(20-21-82-3)49(72)64-42(23-35-16-10-6-11-17-35)51(74)66-44(56(79)80)24-36-18-12-7-13-19-36)69-54(77)46(30-81)68-52(75)43(26-38-28-59-32-61-38)65-50(73)41(22-34-14-8-5-9-15-34)63-48(71)39(57)25-37-27-58-31-60-37/h5-19,27-28,31-33,39-47,70,81H,4,20-26,29-3...
APNBXCSXBULHIK-OUFAEBEBSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC1=CN=CN1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
C56H73N13O11S2
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]-3-phenylpropanamido]-3-(1H-imidazol-5-yl)propanamido]-3-sulfanylpropanamido]-3-methylpentanamido]-3-hydroxypropanamido]-4-(methylsulfanyl)butanamido]-3-phenylpropanamido]-3-phenylpropanoic acid
null
null
null
InChI=1S/C30H35Cl2FN2O3S/c1-4-30(3)15-28(36)35(29-19-8-17-7-18(10-19)11-20(29)9-17)27-6-5-21(12-23(27)30)34-39(37,38)16(2)22-13-26(33)25(32)14-24(22)31/h5-6,12-14,16-20,29,34H,4,7-11,15H2,1-3H3
APNDPHBFMHNXFX-UHFFFAOYSA-N
CCC1(C)CC(=O)N(C2C3CC4CC(C3)CC2C4)C2=CC=C(N[S](=O)(=O)C(C)C3=C(Cl)C=C(Cl)C(F)=C3)C=C12
C30H35Cl2FN2O3S
null
null
N-[1-(adamantan-2-yl)-4-ethyl-4-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]-1-(2,4-dichloro-5-fluorophenyl)ethane-1-sulfonamide
null
null
null
InChI=1S/C19H17BrClFN2O2/c1-2-7-26-19(25)9-14(13-5-6-24-11-16(13)20)15(10-23)12-3-4-17(21)18(22)8-12/h3-6,8,11,14-15H,2,7,9H2,1H3/t14-,15+/m1/s1
APNFQSZHXAYMBU-CABCVRRESA-N
CCCOC(=O)C[C@@H]([C@@H](C#N)C1=CC(F)=C(Cl)C=C1)C1=CC=NC=C1Br
C19H17BrClFN2O2
null
null
propyl (3S,4R)-3-(3-bromopyridin-4-yl)-4-(4-chloro-3-fluorophenyl)-4-cyanobutanoate
null
null
null
InChI=1S/C7H14BrN.BrH/c8-6-7(9)4-2-1-3-5-7;/h1-6,9H2;1H
APNHLXYQDGYVCA-UHFFFAOYSA-N
Br.NC1(CBr)CCCCC1
C7H15Br2N
null
null
1-(bromomethyl)cyclohexan-1-amine hydrobromide
null
null
null
InChI=1S/C14H19F3N2O6S/c15-14(16,17)13(21)18-5-7-24-9-10-25-8-6-19-26(22,23)12-3-1-11(20)2-4-12/h1-4,19-20H,5-10H2,(H,18,21)
APNMXHDAKOLPJH-UHFFFAOYSA-N
OC1=CC=C(C=C1)[S](=O)(=O)NCCOCCOCCNC(=O)C(F)(F)F
C14H19F3N2O6S
C1=CC(=CC=C1O)S(=O)(=O)NCCOCCOCCNC(=O)C(F)(F)F
2,2,2-trifluoro-N-[2-[2-[2-[(4-hydroxyphenyl)sulfonylamino]ethoxy]ethoxy]ethyl]acetamide
2,2,2-trifluoro-N-(2-{2-[2-(4-hydroxybenzenesulfonamido)ethoxy]ethoxy}ethyl)acetamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0004646","CHEMONTID:0001585","CHEMONTID:0003137","CHEMONTID:0001663","CHEMONTID:0001167","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"substituents":["Benzenesulfonami...
{"jp":1,"us":1}
null
InChI=1S/C47H68N14O12/c1-25(2)17-34(59-40(66)27(4)55-39(65)26(3)56-41(67)32(48)20-30-21-51-24-54-30)43(69)60-35(18-28-9-6-5-7-10-28)42(68)53-22-38(64)57-37(23-62)45(71)61-36(19-29-12-14-31(63)15-13-29)44(70)58-33(46(72)73)11-8-16-52-47(49)50/h5-7,9-10,12-15,21,24-27,32-37,62-63H,8,11,16-20,22-23,48H2,1-4H3,(H,51,54)(H,...
APNNOSRIOAZTGQ-YYPKHPFNSA-N
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC1=CN=CN1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C47H68N14O12
null
null
(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]propanamido]propanamido]-4-methylpentanamido]-3-phenylpropanamido]acetamido}-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]-5-carbamimidamidopentanoic acid
null
null
null
InChI=1S/C24H30BN3O4/c1-15-14-28(10-9-18(15)22(29)30-6)21-16(12-26)13-27-20-8-7-17(11-19(20)21)25-31-23(2,3)24(4,5)32-25/h7-8,11,13,15,18H,9-10,14H2,1-6H3
APNOSZIHMFKTNM-UHFFFAOYSA-N
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C(=CN=C3C=C2)C#N)N4CCC(C(C4)C)C(=O)OC
C24H30BN3O4
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C(=CN=C3C=C2)C#N)N4CCC(C(C4)C)C(=O)OC
methyl 1-[3-cyano-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-yl]-3-methylpiperidine-4-carboxylate
methyl 1-[3-cyano-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-yl]-3-methylpiperidine-4-carboxylate
null
null
null
InChI=1S/C28H31N3O9/c1-35-16-15-29-17-31(30-14-13-23(32)26(25(30)27(29)33)39-18-40-28(34)38-4)24(19-5-9-21(36-2)10-6-19)20-7-11-22(37-3)12-8-20/h5-14,24H,15-18H2,1-4H3
APNPLMYJKKXIBJ-UHFFFAOYSA-N
COCCN1CN(C(C2=CC=C(OC)C=C2)C2=CC=C(OC)C=C2)N2C=CC(=O)C(OCOC(=O)OC)=C2C1=O
C28H31N3O9
null
null
({1-[bis(4-methoxyphenyl)methyl]-3-(2-methoxyethyl)-4,6-dioxo-1H,2H,3H,4H,6H-pyrido[2,1-f][1,2,4]triazin-5-yl}oxy)methyl methyl carbonate
null
null
null
InChI=1S/C22H15F4N3O6/c23-12-6-9-15(16(10-12)35-22(24,25)26)28-19(30)18-17(34-21(32)33-14-7-8-14)11-27-29(20(18)31)13-4-2-1-3-5-13/h1-6,9-11,14H,7-8H2,(H,28,30)
APNQPGAOLXTDTC-UHFFFAOYSA-N
FC1=CC(OC(F)(F)F)=C(NC(=O)C2=C(OC(=O)OC3CC3)C=NN(C3=CC=CC=C3)C2=O)C=C1
C22H15F4N3O6
null
null
cyclopropyl 5-{[4-fluoro-2-(trifluoromethoxy)phenyl]carbamoyl}-6-oxo-1-phenyl-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/2C31H27N2.C14H11N2.Ir/c2*1-20-18-24-22-12-5-6-13-23(22)29-32-26(21-10-3-2-4-11-21)28-31-15-8-7-14-30(31,16-9-17-31)25(19-20)27(24)33(28)29;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;/h2*2-6,10-12,18-19H,7-9,14-17H2,1H3;2-7,9-10H,1H3;/q2*-1;-3;+5
APNUHVPGBYGOPZ-UHFFFAOYSA-N
C12=CC=CC=C1N1C3=CC=CC=[C-]3[Ir+5]34([C-]5=CC=CC6=C5C5=[N]3C(=C3C78C(C9=C(C6=CC(C)=C9)N53)(CCC7)CCCC8)C3=CC=CC=C3)([C-]3=CC=CC5=C3C3=[N]4C(=C4C67C(C8=C(C5=CC(C)=C8)N34)(CCC6)CCCC7)C3=CC=CC=C3)=[C--]1N2C
C76H65IrN6
null
null
null
null
null
null
InChI=1S/C27H22ClF2N/c28-26-15-20(8-7-19-4-1-2-5-19)9-12-25(26)23(14-21-6-3-13-31-18-21)16-22-10-11-24(29)17-27(22)30/h3,6,9-13,15-19H,1-2,4-5,14H2
APNUZRDUSDRPLN-UHFFFAOYSA-N
FC1=CC(F)=C(C=C(CC2=CN=CC=C2)C2=C(Cl)C=C(C=C2)C#CC2CCCC2)C=C1
C27H22ClF2N
FC1=CC(F)=C(C=C(CC2=CN=CC=C2)C2=C(Cl)C=C(C=C2)C#CC2CCCC2)C=C1
null
3-{2-[2-chloro-4-(2-cyclopentylethynyl)phenyl]-3-(2,4-difluorophenyl)prop-2-en-1-yl}pyridine
null
null
null
InChI=1S/C17H22O2S/c1-17(2,3)16(18)8-6-7-15(20-5)13-9-11-14(19-4)12-10-13/h6-12H,1-5H3/b8-6+,15-7+
APNYMCXCUIPJDZ-JKFVWBRESA-N
COC1=CC=C(C=C1)C(\SC)=C/C=C/C(=O)C(C)(C)C
C17H22O2S
COC1=CC=C(C=C1)C(SC)=CC=CC(=O)C(C)(C)C
null
(4E,6E)-7-(4-methoxyphenyl)-2,2-dimethyl-7-(methylsulfanyl)hepta-4,6-dien-3-one
null
null
null
InChI=1S/C39H30N2/c40-35-22-12-13-23-36(35)41-38(31-18-8-3-9-19-31)33-20-10-11-21-34(33)39(41)32-26-24-30(25-27-32)37(28-14-4-1-5-15-28)29-16-6-2-7-17-29/h1-27,37H,40H2
APOAJBOCSQKYRD-UHFFFAOYSA-N
NC1=C(C=CC=C1)N1C(=C2C=CC=CC2=C1C1=CC=C(C=C1)C(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
C39H30N2
null
null
2-{1-[4-(diphenylmethyl)phenyl]-3-phenyl-2H-isoindol-2-yl}aniline
null
null
null
InChI=1S/C18H16BrNO4/c1-18(2,3)20-9-5-4-8(19)12-13(9)17(24)15-11(22)7-6-10(21)14(15)16(12)23/h4-7,20-22H,1-3H3
APOHYVYBTKKBSB-UHFFFAOYSA-N
CC(C)(C)NC1=C2C(=O)C3=C(O)C=CC(O)=C3C(=O)C2=C(Br)C=C1
C18H16BrNO4
null
null
1-bromo-4-(tert-butylamino)-5,8-dihydroxy-9,10-dihydroanthracene-9,10-dione
null
null
null
InChI=1S/C14H13ClN8/c1-21-2-4-22(5-3-21)13-14-18-19-20-23(14)12-7-10(15)9(8-16)6-11(12)17-13/h6-7H,2-5H2,1H3
APOLAESQZFJPBD-UHFFFAOYSA-N
CN1CCN(CC1)C2=NC3=C(C=C(C(=C3)C#N)Cl)N4C2=NN=N4
C14H13ClN8
CN1CCN(CC1)C2=NC3=C(C=C(C(=C3)C#N)Cl)N4C2=NN=N4
8-chloro-4-(4-methylpiperazin-1-yl)tetrazolo[1,5-a]quinoxaline-7-carbonitrile
8-chloro-4-(4-methylpiperazin-1-yl)-[1,2,3,4]tetrazolo[1,5-a]quinoxaline-7-carbonitrile
{"alternativeParents":["CHEMONTID:0000486","CHEMONTID:0003901","CHEMONTID:0003358","CHEMONTID:0001694","CHEMONTID:0003886","CHEMONTID:0002448","CHEMONTID:0001030","CHEMONTID:0000111","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"...
null
null
InChI=1S/C22H11BrF4N4O2/c23-19-20(29-18-8-3-13(10-30(18)19)12-1-4-14(24)5-2-12)31-11-28-17-7-6-15(33-22(25,26)27)9-16(17)21(31)32/h1-11H
APOOPPZIOGWAHF-UHFFFAOYSA-N
FC1=CC=C(C=C1)C1=CN2C(C=C1)=NC(N1C=NC3=CC=C(OC(F)(F)F)C=C3C1=O)=C2Br
C22H11BrF4N4O2
null
null
3-[3-bromo-6-(4-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethoxy)-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C21H35N/c1-4-14-9-11-17-16-10-8-15-6-5-7-19(22)21(15,3)18(16)12-13-20(14,17)2/h5,7,14-19H,4,6,8-13,22H2,1-3H3/t14-,15?,16-,17-,18-,19-,20+,21-/m0/s1
APOQZSHGPXMWEF-KGUJKMRHSA-N
[H][C@@]12CC[C@H](CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2([H])CC=C[C@H](N)[C@]12C
C21H35N
[H]C12CCC(CC)C1(C)CCC1([H])C2([H])CCC2([H])CC=CC(N)C12C
null
(1S,3aS,3bS,9S,9aS,9bS,11aR)-1-ethyl-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-9-amine
null
null
null
InChI=1S/C18H19ClO3S/c1-4-15-6-8-17(23-15)12-5-7-16(19)13(9-12)10-14(11-21-2)18(20)22-3/h5-9,11H,4,10H2,1-3H3/b14-11+
APOWNPIAPOMZJD-SDNWHVSQSA-N
CCC1=CC=C(S1)C1=CC(C\C(=C/OC)C(=O)OC)=C(Cl)C=C1
C18H19ClO3S
null
null
methyl (2E)-2-{[2-chloro-5-(5-ethylthiophen-2-yl)phenyl]methyl}-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C24H33N3O2/c1-24(2,3)29-23(28)26-17-12-22(13-18-26)27(19-21-9-14-25-15-10-21)16-11-20-7-5-4-6-8-20/h4-10,14-15,22H,11-13,16-19H2,1-3H3
APPGCXZOMPDTFI-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCC(CC1)N(CCC1=CC=CC=C1)CC1=CC=NC=C1
C24H33N3O2
null
null
tert-butyl 4-[(2-phenylethyl)[(pyridin-4-yl)methyl]amino]piperidine-1-carboxylate
null
null
null
InChI=1S/C28H36N6O3/c1-5-26(35)33-12-10-32(11-13-33)20(3)24-17-21(6-9-29-24)27-23-7-14-37-15-8-25(23)34(31-27)22-16-19(2)28(36-4)30-18-22/h6,9,16-18,20H,5,7-8,10-15H2,1-4H3
APPHRWZPCKHHDW-UHFFFAOYSA-N
CCC(=O)N1CCN(CC1)C(C)C1=CC(=CC=N1)C1=NN(C2=C1CCOCC2)C1=CN=C(OC)C(C)=C1
C28H36N6O3
null
null
1-[4-(1-{4-[1-(6-methoxy-5-methylpyridin-3-yl)-1H,4H,5H,7H,8H-oxepino[4,5-c]pyrazol-3-yl]pyridin-2-yl}ethyl)piperazin-1-yl]propan-1-one
null
null
null
InChI=1S/C31H42N4O5/c1-20-21(2)35(22(3)36)27-13-12-25(32-24-14-16-34(17-15-24)30(38)40-31(4,5)6)18-26(27)28(20)33-29(37)39-19-23-10-8-7-9-11-23/h7-13,18,20-21,24,28,32H,14-17,19H2,1-6H3,(H,33,37)/t20-,21-,28+/m0/s1
APPMLPRSPXSOFN-XHEYHYMJSA-N
C[C@H]1[C@H](C)N(C(C)=O)C2=CC=C(NC3CCN(CC3)C(=O)OC(C)(C)C)C=C2[C@@H]1NC(=O)OCC1=CC=CC=C1
C31H42N4O5
null
null
tert-butyl 4-{[(2S,3R,4R)-1-acetyl-4-{[(benzyloxy)carbonyl]amino}-2,3-dimethyl-1,2,3,4-tetrahydroquinolin-6-yl]amino}piperidine-1-carboxylate
null
null
null
InChI=1S/C48H71N13O12/c1-26(2)23-34(40(51)66)58-45(71)36(24-28-9-5-4-6-10-28)60-42(68)32(11-7-21-54-48(52)53)56-43(69)33(18-19-38(50)63)57-44(70)35(25-29-13-15-30(62)16-14-29)59-41(67)27(3)55-46(72)37-12-8-22-61(37)47(73)31(49)17-20-39(64)65/h4-6,9-10,13-16,26-27,31-37,62H,7-8,11-12,17-25,49H2,1-3H3,(H2,50,63)(H2,51,66...
APPPYFOGSDMCHI-IFUGPJDHSA-N
CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(O)=O)C(N)=O
C48H71N13O12
null
null
(4S)-4-amino-5-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-carbamoyl-3-methylbutyl]carbamoyl}-2-phenylethyl]carbamoyl}butyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-5-oxopentanoic acid
null
null
null
InChI=1S/C16H18Cl2N4O2/c1-4-5-10-6-7-22(20-10)14-8-11(12(17)9-13(14)18)15(21-24-3)16(23)19-2/h6-9H,4-5H2,1-3H3,(H,19,23)
APPSNUBGNQCITM-UHFFFAOYSA-N
CCCC1=NN(C=C1)C1=CC(C(=NOC)C(=O)NC)=C(Cl)C=C1Cl
C16H18Cl2N4O2
null
null
2-[2,4-dichloro-5-(3-propyl-1H-pyrazol-1-yl)phenyl]-2-(methoxyimino)-N-methylacetamide
null
null
null
InChI=1S/C23H22F2N4O5S/c1-4-31-18-13-33-21(34-22(24)25)20(18)14-8-10-15(11-9-14)32-12-16-17(6-5-7-19(16)35-3)29-23(30)28(2)26-27-29/h5-11,13,22H,4,12H2,1-3H3
APPVJONXFFLZJQ-UHFFFAOYSA-N
CCOC1=COC(OC(F)F)=C1C1=CC=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)C=C1
C23H22F2N4O5S
null
null
1-[2-({4-[2-(difluoromethoxy)-4-ethoxyfuran-3-yl]phenoxy}methyl)-3-(methylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H26N2O5S2/c1-3-19-25-13-18(24(29)26(19)14-33(30,31)4-2)22(28)20-21(27)15-10-11-16(12-15)23(20)32-17-8-6-5-7-9-17/h5-9,13,15-16H,3-4,10-12,14H2,1-2H3
APPYSVHGUQDHSX-UHFFFAOYSA-N
CCC1=NC=C(C(=O)C2=C(SC3=CC=CC=C3)C3CCC(C3)C2=O)C(=O)N1C[S](=O)(=O)CC
C24H26N2O5S2
null
null
3-[(ethanesulfonyl)methyl]-2-ethyl-5-[4-oxo-2-(phenylsulfanyl)bicyclo[3.2.1]oct-2-ene-3-carbonyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C20H17BrClN3O2/c1-12(2)27-19(26)8-16(14-5-3-4-13(6-14)9-23)17(10-24)15-7-18(22)20(21)25-11-15/h3-7,11-12,16-17H,8H2,1-2H3/t16-,17-/m0/s1
APQFFMKZLZJIRU-IRXDYDNUSA-N
CC(C)OC(=O)C[C@H]([C@@H](C#N)C1=CN=C(Br)C(Cl)=C1)C1=CC(=CC=C1)C#N
C20H17BrClN3O2
CC(C)OC(=O)CC(C(C#N)C1=CN=C(Br)C(Cl)=C1)C1=CC(=CC=C1)C#N
null
propan-2-yl (3R,4R)-4-(6-bromo-5-chloropyridin-3-yl)-4-cyano-3-(3-cyanophenyl)butanoate
null
null
null
InChI=1S/C21H24ClNO2SSi/c1-6-14-23(26(24,25)20-11-7-17(2)8-12-20)21-16-19(22)10-9-18(21)13-15-27(3,4)5/h6-12,16H,1,14H2,2-5H3
APQJHFLPMNQEEU-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)N(CC=C)C1=C(C=CC(Cl)=C1)C#C[Si](C)(C)C
C21H24ClNO2SSi
null
null
N-{5-chloro-2-[2-(trimethylsilyl)ethynyl]phenyl}-4-methyl-N-(prop-2-en-1-yl)benzene-1-sulfonamide
null
null
null
InChI=1S/C14H20O2/c1-10-8-6-7-9-12(10)11(2)13(15)16-14(3,4)5/h6-9,11H,1-5H3
APQJREDGFCZSFA-UHFFFAOYSA-N
CC1=CC=CC=C1C(C)C(=O)OC(C)(C)C
C14H20O2
CC1=CC=CC=C1C(C)C(=O)OC(C)(C)C
tert-butyl 2-(2-methylphenyl)propanoate
tert-butyl 2-(2-methylphenyl)propanoate
{"alternativeParents":["CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001091","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0001091","substituents":["Tol...
{"ca":1,"cz":1,"ep":2,"it":1,"us":2,"wo":2}
null
InChI=1S/C22H21ClN8O3S/c1-3-29(2)35(32,33)21-19(20-25-9-17(10-26-20)34-14-22(13-24)6-7-22)28-18-5-4-16(12-30(18)21)31-11-15(23)8-27-31/h4-5,8-12H,3,6-7,14H2,1-2H3
APQKHNGAMDQREL-UHFFFAOYSA-N
CCN(C)[S](=O)(=O)C1=C(N=C2C=CC(=CN12)N1C=C(Cl)C=N1)C1=NC=C(OCC2(CC2)C#N)C=N1
C22H21ClN8O3S
null
null
6-(4-chloro-1H-pyrazol-1-yl)-2-{5-[(1-cyanocyclopropyl)methoxy]pyrimidin-2-yl}-N-ethyl-N-methylimidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C17H23ClF2N2O/c1-11(17(2)7-13(17)9-20)23-16-6-14(18)15(5-12(16)8-19)21-10-22(3)4/h5-6,10-11,13H,7-9H2,1-4H3
APQQKBHGNKALRE-UHFFFAOYSA-N
CC(OC1=C(CF)C=C(N=CN(C)C)C(Cl)=C1)C1(C)CC1CF
C17H23ClF2N2O
null
null
N'-[2-chloro-5-(fluoromethyl)-4-{1-[2-(fluoromethyl)-1-methylcyclopropyl]ethoxy}phenyl]-N,N-dimethylmethanimidamide
null
null
null
InChI=1S/C17H13BrF2N6O4S/c1-2-31(28,29)17-14(23-12-4-3-9(18)6-25(12)17)26-8-21-13-10(16(26)27)5-22-24-15(13)30-7-11(19)20/h3-6,8,11H,2,7H2,1H3
APQUMEKIXZDLDI-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(Br)=CN12)N1C=NC2=C(OCC(F)F)N=NC=C2C1=O
C17H13BrF2N6O4S
null
null
3-[6-bromo-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-8-(2,2-difluoroethoxy)-3H,4H-pyridazino[4,5-d]pyrimidin-4-one
null
null
null
InChI=1S/C28H42O8/c1-19(2)9-7-11-21(5)13-15-31-27(29)35-23-17-33-26-24(18-34-25(23)26)36-28(30)32-16-14-22(6)12-8-10-20(3)4/h9-10,13-14,23-26H,7-8,11-12,15-18H2,1-6H3/b21-13+,22-14+/t23-,24+,25-,26-/m1/s1
APQVDRZESQKPKQ-AFVGYZMTSA-N
[H][C@]12OC[C@H](OC(=O)OC\C=C(/C)CCC=C(C)C)[C@@]1([H])OC[C@H]2OC(=O)OC\C=C(/C)CCC=C(C)C
C28H42O8
null
null
(3S,3aR,6R,6aR)-6-[({[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}carbonyl)oxy]-hexahydrofuro[3,2-b]furan-3-yl (2E)-3,7-dimethylocta-2,6-dien-1-yl carbonate
null
null
null
InChI=1S/C39H26ClN3OSi/c40-39-42-37(41-38(43-39)28-22-25-34-33-18-10-11-19-35(33)44-36(34)26-28)27-20-23-32(24-21-27)45(29-12-4-1-5-13-29,30-14-6-2-7-15-30)31-16-8-3-9-17-31/h1-26H
APQVEYQSUJBLSO-UHFFFAOYSA-N
ClC1=NC(=NC(=N1)C1=CC=C(C=C1)[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C2C(OC3=CC=CC=C23)=C1
C39H26ClN3OSi
null
null
2-chloro-4-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-6-[4-(triphenylsilyl)phenyl]-1,3,5-triazine
null
null
null
InChI=1S/C67H43NS/c1-4-18-44(19-5-1)46-34-37-51(38-35-46)68(50-22-8-3-9-23-50)52-41-48(45-20-6-2-7-21-45)40-49(42-52)54-28-17-30-59-58-29-16-27-53(65(58)69-66(54)59)47-36-39-64-60(43-47)57-26-12-15-33-63(57)67(64)61-31-13-10-24-55(61)56-25-11-14-32-62(56)67/h1-43H
APQXMYUSGRJPEP-UHFFFAOYSA-N
S1C2=C(C=CC=C2C2=CC=CC(=C12)C1=CC(=CC(=C1)C1=CC=CC=C1)N(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C2C(=C1)C1=CC=CC=C1C21C2=CC=CC=C2C2=CC=CC=C12
C67H43NS
null
null
N-{[1,1'-biphenyl]-4-yl}-N-phenyl-5-(10-{9,9'-spirobi[fluoren]-3-yl}-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl)-[1,1'-biphenyl]-3-amine
null
null
null
InChI=1S/C11H14ClN.K/c1-2-3-4-9-13-11-7-5-10(12)6-8-11;/h2,5-8,13H,1,3-4,9H2;/i1D;/b2-1+;
APQXVOOXDKVPHT-HEKGISDDSA-N
[K].[2H]\C=C\CCCNC1=CC=C(Cl)C=C1
C11H14ClKN
null
null
4-chloro-N-[(4E)-(5-²H₁)pent-4-en-1-yl]aniline potassium
null
null
null
InChI=1S/C10H12O/c1-3-6-10(2)7-4-9(11)5-8-10/h3-5,7-8H,1,6H2,2H3
APRAIEDZAOICCD-UHFFFAOYSA-N
CC1(C=CC(=O)C=C1)CC=C
C10H12O
CC1(C=CC(=O)C=C1)CC=C
4-methyl-4-prop-2-enylcyclohexa-2,5-dien-1-one
4-methyl-4-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-one
{"alternativeParents":["CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003487","intermediateNodes":["CHEMONTID:0000118"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homomonocyclic compounds","subclass":"CHEMONTID:0001831","substituents":["Cyclic ketone","Organic oxide","Hydrocarbon...
{"us":2}
null
InChI=1S/C27H20N2O4S2/c30-27(31)25(16-21-17-28-24-8-4-3-7-23(21)24)29-35(32,33)26-14-13-22(34-26)12-10-18-9-11-19-5-1-2-6-20(19)15-18/h1-9,11,13-15,17,25,28-29H,16H2,(H,30,31)/t25-/m1/s1
APRFKVCJEVHMQO-RUZDIDTESA-N
OC(=O)[C@@H](CC1=CNC2=CC=CC=C12)N[S](=O)(=O)C1=CC=C(S1)C#CC1=CC2=C(C=CC=C2)C=C1
C27H20N2O4S2
OC(=O)C(CC1=CNC2=CC=CC=C12)NS(=O)(=O)C1=CC=C(S1)C#CC1=CC2=C(C=CC=C2)C=C1
null
(2R)-3-(1H-indol-3-yl)-2-{5-[2-(naphthalen-2-yl)ethynyl]thiophene-2-sulfonamido}propanoic acid
null
null
null
InChI=1S/C20H27BrN4O4S/c1-12(2)10-15(23-18(27)29-20(3,4)5)17-24-25-19(28-17)30-11-16(26)22-14-8-6-13(21)7-9-14/h6-9,12,15H,10-11H2,1-5H3,(H,22,26)(H,23,27)/t15-/m0/s1
APRHXHLLKXAQKH-HNNXBMFYSA-N
CC(C)C[C@H](NC(=O)OC(C)(C)C)C1=NN=C(O1)SCC(=O)NC1=CC=C(Br)C=C1
C20H27BrN4O4S
CC(C)C[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2ccc(Br)cc2)o1
tert-butyl N-[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate
tert-butyl N-[(1S)-1-[5-({[(4-bromophenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate
{"alternativeParents":["CHEMONTID:0003282","CHEMONTID:0003863","CHEMONTID:0001098","CHEMONTID:0001029","CHEMONTID:0002925","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0001663","CHEMONTID:0000364","CHEMONTID:0003260","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001831","CHEMONTID:0004150","CHEMONTID:000394...
null
null
InChI=1S/C22H19NO3/c1-23(22(25)20-11-6-12-21(24)26-20)14-16-13-15-7-2-3-8-17(15)19-10-5-4-9-18(16)19/h2-4,6-9,11-13H,5,10,14H2,1H3
APRIVVZMCWNYGY-UHFFFAOYSA-N
CN(CC1=CC2=CC=CC=C2C2=C1C=CCC2)C(=O)C1=CC=CC(=O)O1
C22H19NO3
null
null
N-[(5,6-dihydrophenanthren-9-yl)methyl]-N-methyl-2-oxo-2H-pyran-6-carboxamide
null
null
null
InChI=1S/C24H27N5O3S/c1-4-28-20(7-8-27-28)32-23(31)19-14-25-21(17-6-5-15(2)16(3)11-17)29(22(19)30)18-12-24(13-18)26-9-10-33-24/h5-8,11,14,18,26H,4,9-10,12-13H2,1-3H3
APRNOHHJDLIHRC-UHFFFAOYSA-N
CCN1N=CC=C1OC(=O)C1=CN=C(N(C2CC3(C2)NCCS3)C1=O)C1=CC(C)=C(C)C=C1
C24H27N5O3S
null
null
1-ethyl-1H-pyrazol-5-yl 2-(3,4-dimethylphenyl)-6-oxo-1-{5-thia-8-azaspiro[3.4]octan-2-yl}-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C13H24GeSi/c1-5-14(6-2,7-3)15(4)13-11-9-8-10-12-13/h8-12,15H,5-7H2,1-4H3
APROSQKPLUSCKR-UHFFFAOYSA-N
CC[Ge](CC)(CC)[SiH](C)C1=CC=CC=C1
C13H24GeSi
null
null
methyl(phenyl)(triethylgermyl)silane
null
null
null
InChI=1S/C18H21ClN4OS.ClH/c1-23(2)12-11-16(9-10-17-4-3-13-24-17)21-22-18(25)20-15-7-5-14(19)6-8-15;/h3-10,13H,11-12H2,1-2H3,(H2,20,22,25);1H
APRSUBIGWQQYNF-UHFFFAOYSA-N
Cl.CN(C)CCC(C=CC1=CC=CO1)=NNC(=S)NC1=CC=C(Cl)C=C1
C18H22Cl2N4OS
null
null
1-(4-chlorophenyl)-3-{[5-(dimethylamino)-1-(furan-2-yl)pent-1-en-3-ylidene]amino}thiourea hydrochloride
null
null
null
InChI=1S/C22H22F3N3O3S/c1-15-2-7-19(27-32(30,31)14-22(23,24)25)12-20(15)21(29)28-10-8-18(9-11-28)17-5-3-16(13-26)4-6-17/h2-7,12,18,27H,8-11,14H2,1H3
APRVIATXQTYKEZ-UHFFFAOYSA-N
CC1=CC=C(N[S](=O)(=O)CC(F)(F)F)C=C1C(=O)N1CCC(CC1)C1=CC=C(C=C1)C#N
C22H22F3N3O3S
CC1=CC=C(NS(=O)(=O)CC(F)(F)F)C=C1C(=O)N1CCC(CC1)C1=CC=C(C=C1)C#N
N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-2,2,2-trifluoroethanesulfonamide
N-{3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl}-2,2,2-trifluoroethane-1-sulfonamide
{"alternativeParents":["CHEMONTID:0002621","CHEMONTID:0000303","CHEMONTID:0000038","CHEMONTID:0004221","CHEMONTID:0000178","CHEMONTID:0001530","CHEMONTID:0001585","CHEMONTID:0004439","CHEMONTID:0001664","CHEMONTID:0003137","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0000323","CHEMONTID:000415...
{"wo":1}
null
InChI=1S/C45H78N14O16/c1-7-22(6)36(45(74)75)59-43(72)26(16-20(2)3)55-41(70)28(18-33(50)63)57-38(67)24(11-13-30(47)60)53-37(66)23(10-8-9-15-46)52-40(69)27(17-32(49)62)56-39(68)25(12-14-31(48)61)54-42(71)29(19-34(64)65)58-44(73)35(51)21(4)5/h20-29,35-36H,7-19,46,51H2,1-6H3,(H2,47,60)(H2,48,61)(H2,49,62)(H2,50,63)(H,52,69...
APRVIIXMSIZAFN-LGDNCTIGSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)C(C)C)C(O)=O
C45H78N14O16
null
null
(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-carboxypropanamido]-4-carbamoylbutanamido]-3-carbamoylpropanamido]hexanamido]-4-carbamoylbutanamido]-3-carbamoylpropanamido]-4-methylpentanamido]-3-methylpentanoic acid
null
null
null
InChI=1S/C17H21NO4/c1-13(19)21-12-16-8-9-17(22-14(2)20)11-18(16)10-15-6-4-3-5-7-15/h3-9,16-17H,10-12H2,1-2H3/t16-,17-/m1/s1
APRVQQIYULWSIX-IAGOWNOFSA-N
CC(=O)OC[C@H]1C=C[C@H](CN1CC1=CC=CC=C1)OC(C)=O
C17H21NO4
CC(=O)OCC1C=CC(CN1CC2=CC=CC=C2)OC(=O)C
[(3R,6R)-3-acetyloxy-1-benzyl-3,6-dihydro-2H-pyridin-6-yl]methyl acetate
[(2R,5R)-5-(acetyloxy)-1-benzyl-1,2,5,6-tetrahydropyridin-2-yl]methyl acetate
null
null
null
InChI=1S/C24H23F3N4O3S2/c1-13-10-18(14(2)9-15(13)22-19(33-4)11-21(36-22)24(25,26)27)34-12-16-17(7-6-8-20(16)35-5)31-23(32)30(3)28-29-31/h6-11H,12H2,1-5H3
APRWFPNCMQLJNJ-UHFFFAOYSA-N
COC1=C(SC(=C1)C(F)(F)F)C1=C(C)C=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)C(C)=C1
C24H23F3N4O3S2
null
null
1-[2-({4-[3-methoxy-5-(trifluoromethyl)thiophen-2-yl]-2,5-dimethylphenoxy}methyl)-3-(methylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H18BrF3N2O2/c25-20-10-18(13-30-14-20)22(12-29)21(17-6-8-19(9-7-17)24(26,27)28)11-23(31)32-15-16-4-2-1-3-5-16/h1-10,13-14,21-22H,11,15H2/t21-,22+/m1/s1
APRWPMRFRUQUAD-YADHBBJMSA-N
FC(F)(F)C1=CC=C(C=C1)[C@@H](CC(=O)OCC1=CC=CC=C1)[C@@H](C#N)C1=CN=CC(Br)=C1
C24H18BrF3N2O2
null
null
benzyl (3S,4R)-4-(5-bromopyridin-3-yl)-4-cyano-3-[4-(trifluoromethyl)phenyl]butanoate
null
null
null
InChI=1S/C16H13BrN2O/c17-10-15(20)16-18-13-8-4-5-9-14(13)19(16)11-12-6-2-1-3-7-12/h1-9H,10-11H2
APSBVEWGVPHFJH-UHFFFAOYSA-N
BrCC(=O)C1=NC2=CC=CC=C2N1CC1=CC=CC=C1
C16H13BrN2O
null
null
1-(1-benzyl-1H-1,3-benzodiazol-2-yl)-2-bromoethan-1-one
{"alternativeParents":["CHEMONTID:0003671","CHEMONTID:0002311","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0004808","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001025"],"directParent":"CHEMONTID:0000294","intermediateNodes":[...
null
null
InChI=1S/C79H133N25O24S/c1-38(2)30-49(71(120)94-47(23-24-57(83)106)68(117)92-45(21-13-15-26-80)66(115)100-53(35-60(86)109)75(124)104-62(40(5)6)77(126)95-48(25-29-129-9)69(118)102-55(78(127)128)31-39(3)4)98-72(121)50(32-43-18-11-10-12-19-43)99-74(123)52(34-59(85)108)101-76(125)56(37-105)103-67(116)46(22-14-16-27-81)93-7...
APSCSKKXYMVEKV-OXTGUYDLSA-N
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCCNC(N)=N)C(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O
C79H133N25O24S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-carboxypropanamido]propanamido]propanamido]-3-carbamoylpropanamido]hexanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-phenylpropan...
null
null
null
InChI=1S/C20H15BrO3/c21-14-4-5-17-16(9-14)19(22)24-20(17)10-12(11-20)8-13-2-1-3-18-15(13)6-7-23-18/h1-7,9,12H,8,10-11H2
APSHDNSHVZMFEZ-UHFFFAOYSA-N
BrC1=CC=C2C(=C1)C(=O)OC21CC(CC2=C3C=COC3=CC=C2)C1
C20H15BrO3
BrC1=CC=C2C(=C1)C(=O)OC21CC(CC2=C3C=COC3=CC=C2)C1
null
3'-[(1-benzofuran-4-yl)methyl]-5-bromo-3H-spiro[2-benzofuran-1,1'-cyclobutan]-3-one
null
null
null
InChI=1S/C22H27N5O4S/c1-22(2)13-19(28)27(20(29)14-22)16-3-4-17(24-15-16)31-21(30)26-10-8-25(9-11-26)7-5-18-23-6-12-32-18/h3-4,6,12,15H,5,7-11,13-14H2,1-2H3
APSIOZFOVACNCX-UHFFFAOYSA-N
CC1(CC(=O)N(C(=O)C1)C2=CN=C(C=C2)OC(=O)N3CCN(CC3)CCC4=NC=CS4)C
C22H27N5O4S
CC1(CC(=O)N(C(=O)C1)C2=CN=C(C=C2)OC(=O)N3CCN(CC3)CCC4=NC=CS4)C
[5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-pyridinyl] 4-[2-(1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylate
5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)pyridin-2-yl 4-[2-(1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylate
{"alternativeParents":["CHEMONTID:0001582","CHEMONTID:0003357","CHEMONTID:0000164","CHEMONTID:0003899","CHEMONTID:0000089","CHEMONTID:0001658","CHEMONTID:0000095","CHEMONTID:0004144","CHEMONTID:0003033","CHEMONTID:0001162","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
{"us":1}
null
InChI=1S/C25H27ClN6O3S/c1-5-35-23-13-31(27-15(23)2)21-12-22(34-4)24(11-19(21)26)36-14-18-17(16-9-10-16)7-6-8-20(18)32-25(33)30(3)28-29-32/h6-8,11-13,16H,5,9-10,14H2,1-4H3
APSKQHZLWFIMSD-UHFFFAOYSA-N
CCOC1=CN(N=C1C)C1=CC(OC)=C(SCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)C=C1Cl
C25H27ClN6O3S
null
null
1-[2-({[5-chloro-4-(4-ethoxy-3-methyl-1H-pyrazol-1-yl)-2-methoxyphenyl]sulfanyl}methyl)-3-cyclopropylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C12H14N4OS/c1-7-4-3-5-9(6-7)11-15-16-12(18-11)14-10(17)8(2)13/h3-6,8H,13H2,1-2H3,(H,14,16,17)/t8-/m1/s1
APSMJNCKIRAKDG-MRVPVSSYSA-N
C[C@@H](N)C(=O)NC1=NN=C(S1)C1=CC(C)=CC=C1
C12H14N4OS
null
null
(2R)-2-amino-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
null
null
null
InChI=1S/C28H30F2N6O/c29-28(30)8-12-35(13-9-28)26-25-19(3-14-37-25)15-22(33-26)20-17-32-36(18-20)23-2-1-21(31)16-24(23)34-10-6-27(4-5-27)7-11-34/h1-3,14-18H,4-13,31H2
APSMNVIHARDOOB-UHFFFAOYSA-N
C1CC12CCN(CC2)C3=C(C=CC(=C3)N)N4C=C(C=N4)C5=NC(=C6C(=C5)C=CO6)N7CCC(CC7)(F)F
C28H30F2N6O
C1CC12CCN(CC2)C3=C(C=CC(=C3)N)N4C=C(C=N4)C5=NC(=C6C(=C5)C=CO6)N7CCC(CC7)(F)F
3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[7-(4,4-difluoropiperidin-1-yl)furo[2,3-c]pyridin-5-yl]pyrazol-1-yl]aniline
3-{6-azaspiro[2.5]octan-6-yl}-4-{4-[7-(4,4-difluoropiperidin-1-yl)furo[2,3-c]pyridin-5-yl]-1H-pyrazol-1-yl}aniline
null
null
null
InChI=1S/C16H11F5N6O4S/c1-2-32(29,30)12-10(24-14-22-5-8(6-26(12)14)16(19,20)21)25-4-3-9-11(31-13(17)18)23-7-27(9)15(25)28/h3-7,13H,2H2,1H3
APSOXXGQAKURQP-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC(=CN12)C(F)(F)F)N1C=CC2=C(OC(F)F)N=CN2C1=O
C16H11F5N6O4S
null
null
1-(difluoromethoxy)-6-[3-(ethanesulfonyl)-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]-5H,6H-imidazo[1,5-c]pyrimidin-5-one
null
null
null
InChI=1S/C42H56N8O13S2/c1-29-14-18-32(19-15-29)64(59,60)47-22-8-6-12-34(50-38(53)26-46-42(58)63-28-31-10-4-3-5-11-31)40(56)44-24-36(51)43-25-37(52)49-35(41(57)45-27-39(54)55)13-7-9-23-48-65(61,62)33-20-16-30(2)17-21-33/h3-5,10-11,14-21,34-35,47-48H,6-9,12-13,22-28H2,1-2H3,(H,43,51)(H,44,56)(H,45,57)(H,46,58)(H,49,52)(H...
APSRAJHDRRBOAK-GPOMZPHUSA-N
CC1=CC=C(C=C1)[S](=O)(=O)NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](CCCCN[S](=O)(=O)C1=CC=C(C)C=C1)NC(=O)CNC(=O)OCC1=CC=CC=C1)C(=O)NCC(O)=O
C42H56N8O13S2
null
null
2-[(2S)-2-(2-{2-[(2R)-2-(2-{[(benzyloxy)carbonyl]amino}acetamido)-6-(4-methylbenzenesulfonamido)hexanamido]acetamido}acetamido)-6-(4-methylbenzenesulfonamido)hexanamido]acetic acid
null
null
null
InChI=1S/C29H30F6N4O2S/c1-38(2)26(40)23(14-18-6-4-3-5-7-18)36-25-24(42-27(41)37-25)15-19-10-12-39(13-11-19)17-20-8-9-21(28(30,31)32)16-22(20)29(33,34)35/h3-9,15-16,19,23H,10-14,17H2,1-2H3,(H,36,37,41)/b24-15-/t23-/m0/s1
APSRQNPLCXRPBG-IBNIFWCESA-N
CN(C)C(=O)[C@H](CC1=CC=CC=C1)N=C2/C(=C/C3CCN(CC3)CC4=C(C=C(C=C4)C(F)(F)F)C(F)(F)F)/SC(=O)N2
C29H30F6N4O2S
CN(C)C(=O)C(CC1=CC=CC=C1)N=C2C(=CC3CCN(CC3)CC4=C(C=C(C=C4)C(F)(F)F)C(F)(F)F)SC(=O)N2
(2S)-2-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]-N,N-dimethyl-3-phenylpropanamide
(2S)-2-{[(5Z)-5-[(1-{[2,4-bis(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methylidene]-2-oxo-2,5-dihydro-1,3-thiazol-4-yl]amino}-N,N-dimethyl-3-phenylpropanamide
{"alternativeParents":["CHEMONTID:0002622","CHEMONTID:0002309","CHEMONTID:0004551","CHEMONTID:0000188","CHEMONTID:0000185","CHEMONTID:0002673","CHEMONTID:0003899","CHEMONTID:0000229","CHEMONTID:0001664","CHEMONTID:0002239","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0001045","CHEMONTID:0003152","CHEMONTID:000102...
{"us":2}
null
InChI=1S/C19H14BrF2NO3/c1-26-19(25)13(8-17(24)12-6-5-10(21)7-16(12)22)14-9-23-18-11(14)3-2-4-15(18)20/h2-7,9,13,23H,8H2,1H3
APSUBDYJJGUNAA-UHFFFAOYSA-N
COC(=O)C(CC(=O)C1=C(C=C(C=C1)F)F)C2=CNC3=C2C=CC=C3Br
C19H14BrF2NO3
COC(=O)C(CC(=O)C1=C(C=C(C=C1)F)F)C2=CNC3=C2C=CC=C3Br
methyl 2-(7-bromo-1H-indol-3-yl)-4-(2,4-difluorophenyl)-4-oxobutanoate
methyl 2-(7-bromo-1H-indol-3-yl)-4-(2,4-difluorophenyl)-4-oxobutanoate
null
null
null
InChI=1S/C12H20O2S2/c13-8-3-1-6-12(7-2-4-9-14)15-10-5-11-16-12/h8-9H,1-7,10-11H2
APSVSIQWTNXGKK-UHFFFAOYSA-N
C1CSC(SC1)(CCCC=O)CCCC=O
C12H20O2S2
C1CSC(SC1)(CCCC=O)CCCC=O
4-[2-(4-oxobutyl)-1,3-dithian-2-yl]butanal
4-[2-(4-oxobutyl)-1,3-dithian-2-yl]butanal
null
null
null
InChI=1S/C19H16F7NO4/c1-8(2)17(29)31-14-12(11-9(18(21,22)23)4-3-5-10(11)20)16(28)27-6-7-30-15(13(14)27)19(24,25)26/h3-5,8,13,15H,6-7H2,1-2H3
APSVUJYMAJRAKI-UHFFFAOYSA-N
CC(C)C(=O)OC1=C(C(=O)N2CCOC(C12)C(F)(F)F)C1=C(C=CC=C1F)C(F)(F)F
C19H16F7NO4
CC(C)C(=O)OC1=C(C(=O)N2CCOC(C12)C(F)(F)F)C1=C(C=CC=C1F)C(F)(F)F
null
7-[2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-1-(trifluoromethyl)-1H,3H,4H,6H,8aH-pyrrolo[2,1-c][1,4]oxazin-8-yl 2-methylpropanoate
null
null
null
InChI=1S/C15H20ClF5N2OS2/c1-5-9(11-22-10(16)8-25-11)13(2,12(24)23(3)4)26-7-6-14(17,18)15(19,20)21/h8-9H,5-7H2,1-4H3
APTBFAORHOFESZ-UHFFFAOYSA-N
CCC(C1=NC(Cl)=CS1)C(C)(SCCC(F)(F)C(F)(F)F)C(=O)N(C)C
C15H20ClF5N2OS2
null
null
3-(4-chloro-1,3-thiazol-2-yl)-N,N,2-trimethyl-2-[(3,3,4,4,4-pentafluorobutyl)sulfanyl]pentanamide
null
null
null
InChI=1S/C23H28F3NO4/c1-5-13-29-22(28)30-21-15(4)19(7-3)27-20(18(21)6-2)12-11-16-9-8-10-17(14-16)31-23(24,25)26/h8-10,14H,5-7,11-13H2,1-4H3
APTDLXYROUYENJ-UHFFFAOYSA-N
CCCOC(=O)OC1=C(C)C(CC)=NC(CCC2=CC(OC(F)(F)F)=CC=C2)=C1CC
C23H28F3NO4
null
null
2,5-diethyl-3-methyl-6-{2-[3-(trifluoromethoxy)phenyl]ethyl}pyridin-4-yl propyl carbonate
null
null
null
InChI=1S/C23H32N10O/c1-23(2)13-33(17-8-7-9-25-18(17)23)22-27-14-26-21(30-22)28-16-12-15(24)19(29-20(16)34-6)32(5)11-10-31(3)4/h7-9,12,14H,10-11,13,24H2,1-6H3,(H,26,27,28,30)
APTFXVWEOFHMHU-UHFFFAOYSA-N
COC1=C(NC2=NC(=NC=N2)N2CC(C)(C)C3=NC=CC=C23)C=C(N)C(=N1)N(C)CCN(C)C
C23H32N10O
COC1=C(NC2=NC(=NC=N2)N2CC(C)(C)C3=NC=CC=C23)C=C(N)C(=N1)N(C)CCN(C)C
null
N5-(4-{3,3-dimethyl-1H,2H,3H-pyrrolo[3,2-b]pyridin-1-yl}-1,3,5-triazin-2-yl)-N2-[2-(dimethylamino)ethyl]-6-methoxy-N2-methylpyridine-2,3,5-triamine
null
null
null
InChI=1S/C33H61N3O4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-35(5)32(40)36-30(38)33(8-3,28(4)26-7-2)29(37)34-31(36)39/h28H,6-27H2,1-5H3,(H,34,37,39)
APTIKSRNYYDMBM-UHFFFAOYSA-N
CCCCCCCCCCCCCCCCCCCCN(C)C(=O)N1C(=O)NC(=O)C(CC)(C(C)CCC)C1=O
C33H61N3O4
null
null
5-ethyl-N-icosyl-N-methyl-2,4,6-trioxo-5-(pentan-2-yl)-1,3-diazinane-1-carboxamide
null
null
null
InChI=1S/C33H48N4O6S/c1-23(2)21-37(44(41,42)27-16-14-26(43-6)15-17-27)25(22-38)11-9-10-18-34-31(39)30(36-32(40)33(3,4)5)19-24-20-35-29-13-8-7-12-28(24)29/h7-8,12-17,20,23,25,30,35,38H,9-11,18-19,21-22H2,1-6H3,(H,34,39)(H,36,40)/t25-,30-/m0/s1
APTIMFNTUAJKQK-QCDSWUKFSA-N
COC1=CC=C(C=C1)[S](=O)(=O)N(CC(C)C)[C@H](CO)CCCCNC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)C(C)(C)C
C33H48N4O6S
COC1=CC=C(C=C1)S(=O)(=O)N(CC(C)C)C(CO)CCCCNC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(C)(C)C
N-[(2S)-1-[[(5S)-6-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2,2-dimethylpropanamide
(2S)-2-(2,2-dimethylpropanamido)-N-[(5S)-6-hydroxy-5-[N-(2-methylpropyl)4-methoxybenzenesulfonamido]hexyl]-3-(1H-indol-3-yl)propanamide
{"alternativeParents":["CHEMONTID:0000183","CHEMONTID:0002309","CHEMONTID:0004196","CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0002257","CHEMONTID:0001585","CHEMONTID:0000331","CHEMONTID:0003137","CHEMONTID:0004144","CHEMONTID:000166...
null
null
InChI=1S/C20H23FN4O2/c1-10-16(21)15-11(12-7-8-27-17(10)12)5-4-6-14(15)24-19-23-9-13(18(22)25-19)20(2,3)26/h7-9,14,26H,4-6H2,1-3H3,(H3,22,23,24,25)
APTKCZMPUFCZGC-UHFFFAOYSA-N
CC1=C(F)C2=C(CCCC2NC2=NC=C(C(N)=N2)C(C)(C)O)C2=C1OC=C2
C20H23FN4O2
null
null
2-[4-amino-2-({5-fluoro-4-methyl-6H,7H,8H,9H-naphtho[2,1-b]furan-6-yl}amino)pyrimidin-5-yl]propan-2-ol
null
null
null
InChI=1S/C18H14ClF2N3O/c19-10-3-4-11(14(21)7-10)18-23-15-12(17(22)25)5-6-13(20)16(15)24(18)8-9-1-2-9/h3-7,9H,1-2,8H2,(H2,22,25)
APTKUFRGHQERCB-UHFFFAOYSA-N
NC(=O)C1=C2N=C(N(CC3CC3)C2=C(F)C=C1)C1=C(F)C=C(Cl)C=C1
C18H14ClF2N3O
NC(=O)C1=C2N=C(N(CC3CC3)C2=C(F)C=C1)C1=C(F)C=C(Cl)C=C1
null
2-(4-chloro-2-fluorophenyl)-1-(cyclopropylmethyl)-7-fluoro-1H-1,3-benzodiazole-4-carboxamide
null
null
null
InChI=1S/C33H39NO6/c1-5-6-7-8-23-18-27(31-25-17-21(2)9-14-26(25)33(3,4)39-28(31)19-23)38-20-22-10-12-24(13-11-22)32(37)40-34-29(35)15-16-30(34)36/h10-13,17-19,25-26H,5-9,14-16,20H2,1-4H3/t25-,26-/m1/s1
APTPOKXKGZBZEX-CLJLJLNGSA-N
[H][C@@]12CCC(C)=C[C@@]1([H])C1=C(OCC3=CC=C(C=C3)C(=O)ON3C(=O)CCC3=O)C=C(CCCCC)C=C1OC2(C)C
C33H39NO6
[H]C12CCC(C)=CC1([H])C1=C(OCC3=CC=C(C=C3)C(=O)ON3C(=O)CCC3=O)C=C(CCCCC)C=C1OC2(C)C
null
2,5-dioxopyrrolidin-1-yl 4-({[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromen-1-yl]oxy}methyl)benzoate
null
null
null
InChI=1S/C26H25F3N4O2S/c1-6-18-13-20(16(4)36-18)17-10-11-24(22(12-17)26(27,28)29)35-14-21-19(15(2)3)8-7-9-23(21)33-25(34)32(5)30-31-33/h7-13H,2,6,14H2,1,3-5H3
APTWDTGYEVRHJG-UHFFFAOYSA-N
CCC1=CC(=C(C)S1)C1=CC(=C(OCC2=C(C=CC=C2C(C)=C)N2N=NN(C)C2=O)C=C1)C(F)(F)F
C26H25F3N4O2S
null
null
1-(2-{[4-(5-ethyl-2-methylthiophen-3-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-(prop-1-en-2-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C37H41N7O5/c1-36(2,3)49-35(45)39-31-27-7-5-6-8-28(27)48-37(31)15-18-42(19-16-37)34-40-33-29(32-38-17-20-43(32)34)30(25-13-21-47-22-14-25)41-44(33)23-24-9-11-26(46-4)12-10-24/h5-13,17,20,31H,14-16,18-19,21-23H2,1-4H3,(H,39,45)/t31-/m1/s1
APTXRHMCSRVRCA-WJOKGBTCSA-N
CC(C)(C)OC(=O)N[C@@H]1C2=CC=CC=C2OC13CCN(CC3)C4=NC5=C(C(=NN5CC6=CC=C(C=C6)OC)C7=CCOCC7)C8=NC=CN84
C37H41N7O5
CC(C)(C)OC(=O)NC1C2=CC=CC=C2OC13CCN(CC3)C4=NC5=C(C(=NN5CC6=CC=C(C=C6)OC)C7=CCOCC7)C8=NC=CN84
tert-butyl N-[(3R)-1'-[12-(3,6-dihydro-2H-pyran-4-yl)-10-[(4-methoxyphenyl)methyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate
tert-butyl N-[(3R)-1'-[12-(3,6-dihydro-2H-pyran-4-yl)-10-[(4-methoxyphenyl)methyl]-3,6,8,10,11-pentaazatricyclo[7.3.0.0²,⁶]dodeca-1(9),2,4,7,11-pentaen-7-yl]-3H-spiro[1-benzofuran-2,4'-piperidin]-3-yl]carbamate
null
null
null
InChI=1S/C21H19Cl2F3N6O7S/c1-7(29-9(3)34)18(36)38-19(16(35)28-4)39-20(37)30-15-13(8(2)33)17(40-27)31-32(15)14-11(22)5-10(6-12(14)23)21(24,25)26/h5-6,19H,1,27H2,2-4H3,(H,28,35)(H,29,34)(H,30,37)
APTXVTPJVIMLQB-UHFFFAOYSA-N
CNC(=O)C(OC(=O)NC1=C(C(C)=O)C(SN)=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)OC(=O)C(=C)NC(C)=O
C21H19Cl2F3N6O7S
null
null
({[4-acetyl-3-(aminosulfanyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]carbamoyl}oxy)(methylcarbamoyl)methyl 2-acetamidoprop-2-enoate
null
null
null
InChI=1S/C27H21Cl2F3N4O4/c1-3-40-26(37)35-25(22-20(28)5-4-6-21(22)29)33-23(15(2)36(38)39)24(34-35)18-9-7-16(8-10-18)17-11-13-19(14-12-17)27(30,31)32/h4-15,23H,3H2,1-2H3
APUBGEYCFLZCRL-UHFFFAOYSA-N
CCOC(=O)N1N=C(C(N=C1C1=C(Cl)C=CC=C1Cl)C(C)[N](=O)=O)C1=CC=C(C=C1)C1=CC=C(C=C1)C(F)(F)F
C27H21Cl2F3N4O4
null
null
ethyl 3-(2,6-dichlorophenyl)-5-(1-nitroethyl)-6-[4'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl]-2,5-dihydro-1,2,4-triazine-2-carboxylate
null
null
null
InChI=1S/C15H10Cl2N2/c16-13-5-1-11(2-6-13)15(19-10-9-18)12-3-7-14(17)8-4-12/h1-8H,10H2
APUJZDVYYIYAAG-UHFFFAOYSA-N
ClC1=CC=C(C=C1)C(=NCC#N)C1=CC=C(Cl)C=C1
C15H10Cl2N2
null
null
2-{[bis(4-chlorophenyl)methylidene]amino}acetonitrile
null
null
null
InChI=1S/C18H18F5NO2S/c1-16(2,3)26-13-9-24-10-14(27-4)15(13)17(19,20)11-5-7-12(8-6-11)25-18(21,22)23/h5-10H,1-4H3
APUOUGAYWBMFQB-UHFFFAOYSA-N
CSC1=C(C(OC(C)(C)C)=CN=C1)C(F)(F)C1=CC=C(OC(F)(F)F)C=C1
C18H18F5NO2S
null
null
3-(tert-butoxy)-4-{difluoro[4-(trifluoromethoxy)phenyl]methyl}-5-(methylsulfanyl)pyridine
null
null
null
InChI=1S/C20H20N4O4S/c1-13-16(12-29(27)20-22-14-4-2-3-5-15(14)23-20)21-9-8-17(13)28-11-10-24-18(25)6-7-19(24)26/h2-5,8-9H,6-7,10-12H2,1H3,(H,22,23)
APUPEXSPNAFPLU-UHFFFAOYSA-N
CC1=C(C[S](=O)C2=NC3=CC=CC=C3N2)N=CC=C1OCCN1C(=O)CCC1=O
C20H20N4O4S
CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCCN4C(=O)CCC4=O
1-[2-[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methylpyridin-4-yl]oxyethyl]pyrrolidine-2,5-dione
1-[2-({2-[(1H-1,3-benzodiazole-2-sulfinyl)methyl]-3-methylpyridin-4-yl}oxy)ethyl]pyrrolidine-2,5-dione
{"alternativeParents":["CHEMONTID:0000128","CHEMONTID:0004152","CHEMONTID:0002448","CHEMONTID:0003031","CHEMONTID:0001658","CHEMONTID:0003449","CHEMONTID:0003033","CHEMONTID:0004144","CHEMONTID:0000078","CHEMONTID:0000491","CHEMONTID:0000160","CHEMONTID:0003130","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:000027...
{"ca":1,"de":1,"ep":4,"fi":3,"nl":2,"us":2}
null
InChI=1S/C14H16O/c1-5-11-15-14(4,6-2)13-9-7-12(3)8-10-13/h2,5,7-10H,1,11H2,3-4H3
APUPQVPOVKJBKG-UHFFFAOYSA-N
CC1=CC=C(C=C1)C(C)(C#C)OCC=C
C14H16O
CC1=CC=C(C=C1)C(C)(C#C)OCC=C
1-methyl-4-(2-prop-2-enoxybut-3-yn-2-yl)benzene
1-methyl-4-[2-(prop-2-en-1-yloxy)but-3-yn-2-yl]benzene
{"alternativeParents":["CHEMONTID:0001091","CHEMONTID:0001373","CHEMONTID:0001167","CHEMONTID:0004478","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002542","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0002542","substituents":["Ben...
null
null
InChI=1S/C26H22ClN3O4/c1-31-28-25(26-29-33-14-13-32-26)22-16-24-19(15-23(22)27)11-12-30(24)17-18-7-9-21(10-8-18)34-20-5-3-2-4-6-20/h2-12,15-16H,13-14,17H2,1H3
APUPTXIEJUVZTQ-UHFFFAOYSA-N
CON=C(C1=NOCCO1)C1=C(Cl)C=C2C=CN(CC3=CC=C(OC4=CC=CC=C4)C=C3)C2=C1
C26H22ClN3O4
null
null
({5-chloro-1-[(4-phenoxyphenyl)methyl]-1H-indol-6-yl}(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene)(methoxy)amine
null
null
null
InChI=1S/C25H23ClF4N6O4/c1-4-38-21-11-35(23(31-21)40-22(27)28)19-8-13(2)20(9-17(19)26)39-12-15-14(16-10-25(16,29)30)6-5-7-18(15)36-24(37)34(3)32-33-36/h5-9,11,16,22H,4,10,12H2,1-3H3
APURNHCITPXJIE-UHFFFAOYSA-N
CCOC1=CN(C(OC(F)F)=N1)C1=CC(C)=C(OCC2=C(C=CC=C2N2N=NN(C)C2=O)C2CC2(F)F)C=C1Cl
C25H23ClF4N6O4
null
null
1-[2-({5-chloro-4-[2-(difluoromethoxy)-4-ethoxy-1H-imidazol-1-yl]-2-methylphenoxy}methyl)-3-(2,2-difluorocyclopropyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H17ClF3N3O2/c1-17(10-23,11-27-9-12-3-5-13(19)6-4-12)24-16(26)14-7-8-25(2)15(14)18(20,21)22/h3-8H,9,11H2,1-2H3,(H,24,26)
APUZFJBDQIOOIW-UHFFFAOYSA-N
CN1C=CC(C(=O)NC(C)(COCC2=CC=C(Cl)C=C2)C#N)=C1C(F)(F)F
C18H17ClF3N3O2
null
null
N-{2-[(4-chlorophenyl)methoxy]-1-cyano-1-methylethyl}-1-methyl-2-(trifluoromethyl)-1H-pyrrole-3-carboxamide
null
null
null
InChI=1S/C25H24ClF2N5O2S/c1-3-18(15-34-22-8-5-11-36-22)31-21-12-17(9-10-29-21)23-16(2)14-30-24(33-23)32-19-6-4-7-20(13-19)35-25(26,27)28/h4-14,18H,3,15H2,1-2H3,(H,29,31)(H,30,32,33)
APVBWRVDFUIQBJ-UHFFFAOYSA-N
CCC(COC1=CC=CS1)NC1=CC(=CC=N1)C1=NC(NC2=CC(OC(F)(F)Cl)=CC=C2)=NC=C1C
C25H24ClF2N5O2S
null
null
N-[3-(chlorodifluoromethoxy)phenyl]-5-methyl-4-(2-{[1-(thiophen-2-yloxy)butan-2-yl]amino}pyridin-4-yl)pyrimidin-2-amine
null
null
null
InChI=1S/C26H26N2O4/c1-17(2)25(29)31-21-15-16-22(32-26(30)18(3)4)24(20-13-9-6-10-14-20)28-27-23(21)19-11-7-5-8-12-19/h5-18H,1-4H3/b16-15?,21-15+,22-16+,23-21?,24-22?,27-23-,28-24-,28-27?
APVFHBQRABKODQ-FCFBTFKGSA-N
CC(C)C(=O)O/C1=C/C=C(/OC(=O)C(C)C)\C(=N/N=C\1/C1=CC=CC=C1)\C1=CC=CC=C1
C26H26N2O4
null
null
7-[(2-methylpropanoyl)oxy]-3,8-diphenyl-1,2-diazocin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C57H94N18O25S/c1-26(45(88)65-27(2)46(89)74-36(56(99)100)7-4-5-22-58)66-48(91)31(11-17-40(78)79)69-51(94)33(13-19-42(82)83)71-50(93)30(10-16-39(61)77)73-55(98)37(25-44(86)87)75-53(96)34(14-20-43(84)85)72-52(95)32(12-18-41(80)81)70-49(92)29(8-6-23-64-57(62)63)68-54(97)35(21-24-101-3)67-47(90)28(59)9-15-38(60)76/...
APVJKZGCCIHJEE-HIGYSMTCSA-N
CSCC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(O)=O
C57H94N18O25S
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-4-(methylsulfanyl)butanamido]-5-carbamimidamidopentanamido]-4-carboxybutanamido]-4-carboxybutanamido]-3-carboxypropanamido]-4-carbamoylbutanamido]-4-carboxybutanamido]-4-carboxybutanamido]...
null
null
null
InChI=1S/C23H25F3N4O6/c1-32-17-4-3-5-18(33-2)21(17)19-10-15(29-36-19)16-11-34-22(28-16)14-6-8-30(9-7-14)20(31)12-35-27-13-23(24,25)26/h3-5,11,13-14,19H,6-10,12H2,1-2H3/t19-/m1/s1
APVJPAKMNJRQOA-LJQANCHMSA-N
COC1=CC=CC(OC)=C1[C@H]1CC(=NO1)C1=COC(=N1)C1CCN(CC1)C(=O)CON=CC(F)(F)F
C23H25F3N4O6
null
null
1-(4-{4-[(5R)-5-(2,6-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-oxazol-2-yl}piperidin-1-yl)-2-{[(2,2,2-trifluoroethylidene)amino]oxy}ethan-1-one
null
null
null
InChI=1S/C18H22FN5O2/c1-12-10-20-11-16(21-12)24-5-3-23(4-6-24)13(2)17-14(19)9-15-18(22-17)26-8-7-25-15/h9-11,13H,3-8H2,1-2H3
APVMGEMHSUIUKX-UHFFFAOYSA-N
CC1=CN=CC(=N1)N2CCN(CC2)C(C)C3=C(C=C4C(=N3)OCCO4)F
C18H22FN5O2
CC1=CN=CC(=N1)N2CCN(CC2)C(C)C3=C(C=C4C(=N3)OCCO4)F
7-fluoro-6-[1-[4-(6-methylpyrazin-2-yl)piperazin-1-yl]ethyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
2-[4-(1-{7-fluoro-2H,3H-[1,4]dioxino[2,3-b]pyridin-6-yl}ethyl)piperazin-1-yl]-6-methylpyrazine
null
null
null
InChI=1S/C27H31N7O2/c1-18-6-9-25(35)23(30-18)17-34-24-15-19(26(36)29-16-21-5-3-4-12-28-21)7-8-22(24)32-27(34)31-20-10-13-33(2)14-11-20/h3-9,12,15,20,35H,10-11,13-14,16-17H2,1-2H3,(H,29,36)(H,31,32)
APVMQKHXXWGUBA-UHFFFAOYSA-N
CN1CCC(CC1)NC1=NC2=CC=C(C=C2N1CC1=C(O)C=CC(C)=N1)C(=O)NCC1=CC=CC=N1
C27H31N7O2
CN1CCC(CC1)NC1=NC2=CC=C(C=C2N1CC1=C(O)C=CC(C)=N1)C(=O)NCC1=CC=CC=N1
null
1-[(3-hydroxy-6-methylpyridin-2-yl)methyl]-2-[(1-methylpiperidin-4-yl)amino]-N-[(pyridin-2-yl)methyl]-1H-1,3-benzodiazole-6-carboxamide
null
null
null
InChI=1S/C25H39NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-20(2)25(28-19-27-4)21(3)24(26-23)22-17-18-22/h22H,5-7,10-19H2,1-4H3
APVNDEXTTCQZQY-UHFFFAOYSA-N
CCCCC#CCCCCCCCC1=NC(C2CC2)=C(C)C(OCOC)=C1C
C25H39NO2
null
null
2-cyclopropyl-4-(methoxymethoxy)-3,5-dimethyl-6-(tridec-8-yn-1-yl)pyridine
null
null
null
InChI=1S/C7H14Cl2NO4P/c8-1-3-10(4-2-9)15(12)13-5-7(11)6-14-15/h7,11H,1-6H2
APVPLALMZFOXIX-UHFFFAOYSA-N
OC1CO[P](=O)(OC1)N(CCCl)CCCl
C7H14Cl2NO4P
null
null
2-[bis(2-chloroethyl)amino]-5-hydroxy-1,3,2λ⁵-dioxaphosphinan-2-one
null
null
null