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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/C6H10N2.Li/c1-5-4-7-6(2)8(5)3;/h4H,1-3H3;/q;+1
APKXJQJXZWUGGO-UHFFFAOYSA-N
[Li+][N]1=C(C)N(C)C(C)=C1
C6H10LiN2
null
null
(1,2,5-trimethyl-1H-3λ⁵-imidazol-3-yl)lithiumylium
null
null
null
InChI=1S/C26H19NO3S/c27-16-22-21(20-13-7-8-14-24(20)30-26(22)29)15-25(19-11-5-2-6-12-19)31-17-23(28)18-9-3-1-4-10-18/h1-14,25H,15,17H2
APKYHZNHEMQQBO-UHFFFAOYSA-N
O=C(CSC(CC1=C(C#N)C(=O)OC2=CC=CC=C12)C1=CC=CC=C1)C1=CC=CC=C1
C26H19NO3S
null
null
2-oxo-4-{2-[(2-oxo-2-phenylethyl)sulfanyl]-2-phenylethyl}-2H-chromene-3-carbonitrile
null
null
null
InChI=1S/C21H20ClN3O2S/c1-21(2,3)18-17-14(12-6-4-7-13(22)10-12)11-16(26)23-19(17)25(24-18)20(27)15-8-5-9-28-15/h4-10,14H,11H2,1-3H3,(H,23,26)
APKYMANQRQZEGZ-UHFFFAOYSA-N
CC(C)(C)C1=NN(C(=O)C2=CC=CS2)C2=C1C(CC(=O)N2)C1=CC(Cl)=CC=C1
C21H20ClN3O2S
null
null
3-tert-butyl-4-(3-chlorophenyl)-1-(thiophene-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
null
null
null
InChI=1S/C22H25N3O4/c1-25(10-7-15-5-8-23-9-6-15)22(28)16-3-4-17-14-24-21(27)19(12-18(17)11-16)13-20(26)29-2/h3-6,8-9,11,19H,7,10,12-14H2,1-2H3,(H,24,27)
APKZRZUAHSWPGZ-UHFFFAOYSA-N
COC(=O)CC1CC2=CC(=CC=C2CNC1=O)C(=O)N(C)CCC1=CC=NC=C1
C22H25N3O4
null
null
methyl 2-(7-{methyl[2-(pyridin-4-yl)ethyl]carbamoyl}-3-oxo-2,3,4,5-tetrahydro-1H-2-benzazepin-4-yl)acetate
null
null
null
InChI=1S/C22H24N4O2S2/c1-3-28-20(27)15-7-9-17(10-8-15)23-21(29-2)24-18-6-4-5-16(13-18)19-14-26-11-12-30-22(26)25-19/h4-10,13,19H,3,11-12,14H2,1-2H3,(H,23,24)
APLHHIGXPWOQTG-UHFFFAOYSA-N
CCOC(=O)C1=CC=C(NC(SC)=NC2=CC=CC(=C2)C2CN3CCSC3=N2)C=C1
C22H24N4O2S2
CCOC(=O)c1ccc(N/C(=N/c2cccc(C3CN4CCSC4=N3)c2)SC)cc1
ethyl 4-[[methylsulfanyl-[3-(2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl)anilino]methylidene]amino]benzoate
ethyl 4-({[N'-(3-{2H,3H,5H,6H-imidazo[2,1-b][1,3]thiazol-6-yl}phenyl)imino](methylsulfanyl)methyl}amino)benzoate
{"alternativeParents":["CHEMONTID:0000321","CHEMONTID:0000226","CHEMONTID:0000079","CHEMONTID:0000436","CHEMONTID:0001232","CHEMONTID:0001238","CHEMONTID:0003260","CHEMONTID:0003633","CHEMONTID:0003152","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0002449"],"directParent":"...
null
null
InChI=1S/C19H13ClF3N5O2S/c1-2-31(29,30)17-15(27-18-26-14(20)7-8-28(17)18)16-24-9-12(10-25-16)11-3-5-13(6-4-11)19(21,22)23/h3-10H,2H2,1H3
APLLPWNULBZBQB-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(Cl)C=CN12)C1=NC=C(C=N1)C1=CC=C(C=C1)C(F)(F)F
C19H13ClF3N5O2S
null
null
2-[7-chloro-3-(ethanesulfonyl)imidazo[1,2-a]pyrimidin-2-yl]-5-[4-(trifluoromethyl)phenyl]pyrimidine
null
null
null
InChI=1S/C49H79N11O14S/c1-6-28(4)41(48(72)58-36(24-27(2)3)46(70)56-34(20-23-75-5)45(69)57-35(49(73)74)17-19-40(64)65)59-47(71)37-11-9-22-60(37)39(63)26-53-43(67)32(10-7-8-21-50)55-44(68)33(16-18-38(52)62)54-42(66)31(51)25-29-12-14-30(61)15-13-29/h12-15,27-28,31-37,41,61H,6-11,16-26,50-51H2,1-5H3,(H2,52,62)(H,53,67)(H,5...
APLMYNYOBVVPFM-RDIOJEQTSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C49H79N11O14S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-{[(2S)-1-{2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-4-carbamoylbutanamido]hexanamido]acetyl}pyrrolidin-2-yl]formamido}-3-methylpentanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]pentanedioic acid
null
null
null
InChI=1S/C16H12O3S2/c17-15-11-10-12-6-4-5-9-14(12)16(15)20-21(18,19)13-7-2-1-3-8-13/h1-11,17H
APLPMFJFACTGPK-UHFFFAOYSA-N
OC1=C(S[S](=O)(=O)C2=CC=CC=C2)C2=C(C=CC=C2)C=C1
C16H12O3S2
OC1=C(SS(=O)(=O)C2=CC=CC=C2)C2=C(C=CC=C2)C=C1
null
1-[(benzenesulfonyl)sulfanyl]naphthalen-2-ol
null
null
null
InChI=1S/C21H22F2N2S/c1-5-14(15-6-7-24-12-16(15)20-25-8-9-26-20)19-17(22)10-13(11-18(19)23)21(2,3)4/h6-12,14H,5H2,1-4H3
APLPMTLLGIBKCC-UHFFFAOYSA-N
CCC(C1=CC=NC=C1C1=NC=CS1)C1=C(F)C=C(C=C1F)C(C)(C)C
C21H22F2N2S
null
null
4-[1-(4-tert-butyl-2,6-difluorophenyl)propyl]-3-(1,3-thiazol-2-yl)pyridine
null
null
null
InChI=1S/C19H17FN4OS/c1-2-12-25-23-18(19(20)24-14-21-13-22-24)15-8-10-17(11-9-15)26-16-6-4-3-5-7-16/h2-11,13-14,19H,1,12H2/b23-18-
APLZDFHMUBCFQV-NKFKGCMQSA-N
FC(N1C=NC=N1)C(=N/OCC=C)\C1=CC=C(SC2=CC=CC=C2)C=C1
C19H17FN4OS
null
null
(Z)-{2-fluoro-1-[4-(phenylsulfanyl)phenyl]-2-(1H-1,2,4-triazol-1-yl)ethylidene}(prop-2-en-1-yloxy)amine
null
null
null
InChI=1S/C12H17N3O3/c1-8-6-14(7-9(2)18-8)10-3-4-11(13)12(5-10)15(16)17/h3-5,8-9H,6-7,13H2,1-2H3/t8-,9+
APMCNWJACCQBHI-DTORHVGOSA-N
C[C@@H]1CN(C[C@@H](O1)C)C2=CC(=C(C=C2)N)[N+](=O)[O-]
C12H17N3O3
CC1CN(CC(O1)C)C2=CC(=C(C=C2)N)[N+](=O)[O-]
4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-nitroaniline
4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-nitroaniline
null
null
null
InChI=1S/C20H12F4N4O2/c21-17-4-3-12(6-13(17)8-25)16(9-26)15(7-19(29)30-11-20(22,23)24)14-2-1-5-28-18(14)10-27/h1-6,15-16H,7,11H2/t15-,16+/m0/s1
APMFHBRAXUCOBB-REIYMHPCSA-N
FC1=C(C=C(C=C1)[C@@H](C#N)[C@@H](CC(=O)OCC(F)(F)F)C1=C(N=CC=C1)C#N)C#N
C20H12F4N4O2
null
null
2,2,2-trifluoroethyl (3R,4S)-4-cyano-4-(3-cyano-4-fluorophenyl)-3-(2-cyanopyridin-3-yl)butanoate
null
null
null
InChI=1S/C16H14O/c1-16(13-8-3-2-4-9-13)14-10-6-5-7-12(14)11-15(16)17/h2-10H,11H2,1H3/t16-/m1/s1
APMHABHDXUJVJI-MRXNPFEDSA-N
C[C@@]1(C(=O)CC2=CC=CC=C12)C1=CC=CC=C1
C16H14O
null
null
(1R)-1-methyl-1-phenyl-2,3-dihydro-1H-inden-2-one
null
null
null
InChI=1S/C6H10N2O2S/c1-5(9-2)7-8-6(10-5)3-11-4-6/h3-4H2,1-2H3
APMJSQSWHMADIS-UHFFFAOYSA-N
COC1(C)OC2(CSC2)N=N1
C6H10N2O2S
null
null
7-methoxy-7-methyl-8-oxa-2-thia-5,6-diazaspiro[3.4]oct-5-ene
null
null
null
InChI=1S/C21H19Cl2N5/c22-16-6-5-15(13-17(16)23)14-26-9-11-27(12-10-26)21-19-4-2-8-28(19)20-18(25-21)3-1-7-24-20/h1-8,13H,9-12,14H2
APMLDNWNSLMIMM-UHFFFAOYSA-N
ClC1=C(Cl)C=C(CN2CCN(CC2)C2=NC3=CC=CN=C3N3C=CC=C23)C=C1
C21H19Cl2N5
C1CN(CCN1CC2=CC(=C(C=C2)Cl)Cl)C3=NC4=C(N=CC=C4)N5C3=CC=C5
null
7-{4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl}-2,8,13-triazatricyclo[7.4.0.0²,⁶]trideca-1(13),3,5,7,9,11-hexaene
{"alternativeParents":["CHEMONTID:0004405","CHEMONTID:0000343","CHEMONTID:0002673","CHEMONTID:0000185","CHEMONTID:0003901","CHEMONTID:0002564","CHEMONTID:0001694","CHEMONTID:0003899","CHEMONTID:0003357","CHEMONTID:0001030","CHEMONTID:0000089","CHEMONTID:0003886","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:000223...
{"fr":2,"us":1}
null
InChI=1S/C23H21N5O3/c1-15(13-20-25-21-18(22(30)26-20)3-2-4-19(21)29)23(31)28-11-9-27(10-12-28)17-7-5-16(14-24)6-8-17/h2-8,13,29H,9-12H2,1H3,(H,25,26,30)/b15-13+
APMOASATRJGRNM-FYWRMAATSA-N
C/C(=C\C1=NC2=C(C=CC=C2O)C(=O)N1)/C(=O)N3CCN(CC3)C4=CC=C(C=C4)C#N
C23H21N5O3
CC(=CC1=NC2=C(C=CC=C2O)C(=O)N1)C(=O)N3CCN(CC3)C4=CC=C(C=C4)C#N
4-[4-[(E)-3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)-2-methylprop-2-enoyl]piperazin-1-yl]benzonitrile
4-{4-[(2E)-3-(8-hydroxy-4-oxo-1,4-dihydroquinazolin-2-yl)-2-methylprop-2-enoyl]piperazin-1-yl}benzonitrile
null
null
null
InChI=1S/C25H28Cl2F2N2O3Si/c1-15-23(25(32)33-2)31(14-34-10-11-35(3,4)5)24(30-15)22(16-6-8-20(28)18(26)12-16)17-7-9-21(29)19(27)13-17/h6-9,12-13,22H,10-11,14H2,1-5H3
APMOQOQZKXLOJS-UHFFFAOYSA-N
COC(=O)C1=C(C)N=C(C(C2=CC(Cl)=C(F)C=C2)C2=CC(Cl)=C(F)C=C2)N1COCC[Si](C)(C)C
C25H28Cl2F2N2O3Si
COC(=O)C1=C(C)N=C(C(C2=CC(Cl)=C(F)C=C2)C2=CC(Cl)=C(F)C=C2)N1COCC[Si](C)(C)C
null
methyl 2-[bis(3-chloro-4-fluorophenyl)methyl]-4-methyl-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-imidazole-5-carboxylate
null
null
null
InChI=1S/C73H114N26O24/c1-33(2)26-45(94-61(113)42(15-10-24-85-72(80)81)90-63(115)44(21-22-51(75)102)92-60(112)41(14-9-23-84-71(78)79)89-57(109)34(3)87-59(111)40(74)29-52(76)103)68(120)99-56(36(5)100)69(121)97-49(32-55(107)108)67(119)95-46(27-37-12-7-6-8-13-37)64(116)88-35(4)58(110)93-48(31-54(105)106)66(118)91-43(16-11...
APMPBUFHGMYLTR-PLUITYLHSA-N
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C73H114N26O24
CC(C)CC(NC(=O)C(CCCNC(N)=N)NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(N)=N)NC(=O)C(C)NC(=O)C(N)CC(N)=O)C(=O)NC(C(C)O)C(=O)NC(CC(O)=O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C)C(=O)NC(CC(O)=O)C(=O)NC(CCCNC(N)=N)C(=O)NC(CC(N)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O
null
(3S)-3-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]propanamido]-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-3-hydroxybutanamido]-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-c...
null
null
null
InChI=1S/C26H12ClF15N4O/c1-45-20(27)17(19(44-45)26(40,41)42)21(47)43-16-5-3-2-4-11(16)10-6-12(22(28,29)30)18(13(7-10)23(31,32)33)46-8-14(24(34,35)36)15(9-46)25(37,38)39/h2-9H,1H3,(H,43,47)
APMRCQHKDCSHQF-UHFFFAOYSA-N
CN1N=C(C(C(=O)NC2=C(C=CC=C2)C2=CC(=C(N3C=C(C(=C3)C(F)(F)F)C(F)(F)F)C(=C2)C(F)(F)F)C(F)(F)F)=C1Cl)C(F)(F)F
C26H12ClF15N4O
null
null
N-{4'-[3,4-bis(trifluoromethyl)-1H-pyrrol-1-yl]-3',5'-bis(trifluoromethyl)-[1,1'-biphenyl]-2-yl}-5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C16H11Cl3N2O5/c1-26-12-4-7(15(23)24)2-3-11(12)20-16(25)21-14(22)13-9(18)5-8(17)6-10(13)19/h2-6H,1H3,(H,23,24)(H2,20,21,22,25)
APMVTRFXKVTNJJ-UHFFFAOYSA-N
COC1=C(NC(=O)NC(=O)C2=C(Cl)C=C(Cl)C=C2Cl)C=CC(=C1)C(O)=O
C16H11Cl3N2O5
COC1=C(NC(=O)NC(=O)C2=C(Cl)C=C(Cl)C=C2Cl)C=CC(=C1)C(O)=O
null
3-methoxy-4-({[(2,4,6-trichlorophenyl)formamido]carbonyl}amino)benzoic acid
null
null
null
InChI=1S/C16H31NO/c1-14-10-11-15(17-12-7-9-16(14)17)8-5-3-2-4-6-13-18/h14-16,18H,2-13H2,1H3/t14-,15-,16+/m1/s1
APMYDBPENKLBFT-OAGGEKHMSA-N
C[C@@H]1CC[C@H](N2[C@H]1CCC2)CCCCCCCO
C16H31NO
CC1CCC(N2C1CCC2)CCCCCCCO
7-[(5R,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]heptan-1-ol
7-[(5R,8R,8aS)-8-methyl-octahydroindolizin-5-yl]heptan-1-ol
{"alternativeParents":["CHEMONTID:0000195","CHEMONTID:0003449","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0000286","CHEMONTID:0004557","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000251","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteropolycyclic compounds","substit...
null
null
InChI=1S/C24H17F7N4O3/c1-3-12-5-4-6-17(35-23(36)34(2)32-33-35)15(12)10-37-18-8-7-13(9-14(18)21(25)26)19-16(24(29,30)31)11-38-20(19)22(27)28/h3-9,11,21-22H,1,10H2,2H3
APMYRZMXZXWVFA-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C2=C(OC=C2C(F)(F)F)C(F)F)C(F)F)C(C=C)=CC=C1
C24H17F7N4O3
null
null
1-(2-{[2-(difluoromethyl)-4-[2-(difluoromethyl)-4-(trifluoromethyl)furan-3-yl]phenoxy]methyl}-3-ethenylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C34H37N5O4S2/c1-22-12-13-23(2)29(18-22)36-34(40)39-16-14-24(15-17-39)33-35-31(21-44-33)30-20-32(43-37-30)28-11-6-5-10-27(28)25-8-7-9-26(19-25)45(41,42)38(3)4/h5-13,18-19,21,24,32H,14-17,20H2,1-4H3,(H,36,40)
APMYTOVCUVRVRS-UHFFFAOYSA-N
CN(C)[S](=O)(=O)C1=CC=CC(=C1)C1=C(C=CC=C1)C1CC(=NO1)C1=CSC(=N1)C1CCN(CC1)C(=O)NC1=C(C)C=CC(C)=C1
C34H37N5O4S2
CN(C)S(=O)(=O)C1=CC=CC(=C1)C1=C(C=CC=C1)C1CC(=NO1)C1=CSC(=N1)C1CCN(CC1)C(=O)NC1=C(C)C=CC(C)=C1
null
N-(2,5-dimethylphenyl)-4-(4-{5-[3'-(dimethylsulfamoyl)-[1,1'-biphenyl]-2-yl]-4,5-dihydro-1,2-oxazol-3-yl}-1,3-thiazol-2-yl)piperidine-1-carboxamide
null
null
null
InChI=1S/C23H26N6O4/c1-15(2)17-10-21(27-23(26-17)28-6-5-24-13-28)29-7-8-31-12-18(29)22(30)25-11-16-3-4-19-20(9-16)33-14-32-19/h3-6,9-10,13,15,18H,7-8,11-12,14H2,1-2H3,(H,25,30)
APNCVQNTOZDEDW-UHFFFAOYSA-N
CC(C)C1=CC(=NC(=N1)N2C=CN=C2)N3CCOCC3C(=O)NCC4=CC5=C(C=C4)OCO5
C23H26N6O4
CC(C)C1=CC(=NC(=N1)N2C=CN=C2)N3CCOCC3C(=O)NCC4=CC5=C(C=C4)OCO5
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)morpholine-3-carboxamide
N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-[2-(1H-imidazol-1-yl)-6-(propan-2-yl)pyrimidin-4-yl]morpholine-3-carboxamide
{"alternativeParents":["CHEMONTID:0000296","CHEMONTID:0002307","CHEMONTID:0003901","CHEMONTID:0001262","CHEMONTID:0002448","CHEMONTID:0003886","CHEMONTID:0002311","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0001167","CHEMONTID:0004140","CHEMONTID:0001656","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:000455...
{"ep":2,"us":20}
null
InChI=1S/C16H17Cl3N4/c1-5-8(3)10(6-2)12-13(16(19)23-22-15(12)18)14-11(17)7-20-9(4)21-14/h6-8,10H,2,5H2,1,3-4H3
APNIDNMVYWYAPW-UHFFFAOYSA-N
CCC(C)C(C=C)C1=C(Cl)N=NC(Cl)=C1C1=NC(C)=NC=C1Cl
C16H17Cl3N4
null
null
3,6-dichloro-4-(5-chloro-2-methylpyrimidin-4-yl)-5-(4-methylhex-1-en-3-yl)pyridazine
null
null
null
InChI=1S/C19H16Cl2N2O5S/c20-13-5-3-12(4-6-13)10-23-29(26,27)18-8-15(19(24)25)17(9-16(18)21)22-11-14-2-1-7-28-14/h1-9,22-23H,10-11H2,(H,24,25)
APNKFPKBZXABNF-UHFFFAOYSA-N
OC(=O)C1=C(NCC2=CC=CO2)C=C(Cl)C(=C1)[S](=O)(=O)NCC1=CC=C(Cl)C=C1
C19H16Cl2N2O5S
null
null
4-chloro-5-{[(4-chlorophenyl)methyl]sulfamoyl}-2-{[(furan-2-yl)methyl]amino}benzoic acid
null
null
null
InChI=1S/C13H19NS/c1-12(13-5-3-2-4-6-13)11-14-7-9-15-10-8-14/h2-6,12H,7-11H2,1H3
APNKWFHGEPYRJH-UHFFFAOYSA-N
null
C13H19NS
null
null
4-(2-phenylpropyl)thiomorpholine
null
null
null
InChI=1S/C19H15ClN2O4/c20-17-18(15-6-3-9-25-15)22(19(17)24)21-16(23)11-26-14-8-7-12-4-1-2-5-13(12)10-14/h1-10,17-18H,11H2,(H,21,23)
APNPSOGZJURFJG-UHFFFAOYSA-N
ClC1C(N(NC(=O)COC2=CC3=C(C=CC=C3)C=C2)C1=O)C1=CC=CO1
C19H15ClN2O4
null
null
N-[3-chloro-2-(furan-2-yl)-4-oxoazetidin-1-yl]-2-(naphthalen-2-yloxy)acetamide
null
null
null
InChI=1S/C26H24O3/c1-20(22-13-7-4-8-14-22)19-29-26-17-24(18-27)23(16-25(26)28-2)15-9-12-21-10-5-3-6-11-21/h3-14,16-18H,1,15,19H2,2H3
APNQSTWGMIOIGF-UHFFFAOYSA-N
COC1=C(OCC(=C)C2=CC=CC=C2)C=C(C=O)C(CC=CC2=CC=CC=C2)=C1
C26H24O3
null
null
4-methoxy-2-(3-phenylprop-2-en-1-yl)-5-[(2-phenylprop-2-en-1-yl)oxy]benzaldehyde
null
null
null
InChI=1S/C27H35NO5/c1-3-4-5-6-7-8-9-10-11-20-33-27-19-15-24(28(30)31)21-23(27)14-18-26(29)22-12-16-25(32-2)17-13-22/h12-19,21H,3-11,20H2,1-2H3/b18-14+
APNSHOLAKLPZHX-NBVRZTHBSA-N
CCCCCCCCCCCOC1=C(C=C(C=C1)[N+](=O)[O-])/C=C/C(=O)C2=CC=C(C=C2)OC
C27H35NO5
CCCCCCCCCCCOC1=C(C=C(C=C1)[N+](=O)[O-])C=CC(=O)C2=CC=C(C=C2)OC
(E)-1-(4-methoxyphenyl)-3-(5-nitro-2-undecoxyphenyl)prop-2-en-1-one
(2E)-1-(4-methoxyphenyl)-3-[5-nitro-2-(undecyloxy)phenyl]prop-2-en-1-one
{"alternativeParents":["CHEMONTID:0000476","CHEMONTID:0004671","CHEMONTID:0000138","CHEMONTID:0003670","CHEMONTID:0000321","CHEMONTID:0000037","CHEMONTID:0004113","CHEMONTID:0004612","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0000275","CHEMONTID:0001363","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:000415...
{"ep":1,"us":1}
null
InChI=1S/C22H26ClNO/c1-21(2,3)18-11-16(12-19(20(18)25)22(4,5)6)14-24-13-15-7-9-17(23)10-8-15/h7-14H,1-6H3
APNUDUIGRJWYSD-UHFFFAOYSA-N
CC(C)(C)C1=CC(=CN=CC2=CC=C(Cl)C=C2)C=C(C1=O)C(C)(C)C
C22H26ClNO
CC(C)(C)C1=CC(=CN=CC2=CC=C(C=C2)Cl)C=C(C1=O)C(C)(C)C
2,6-ditert-butyl-4-[[(4-chlorophenyl)methylideneamino]methylidene]cyclohexa-2,5-dien-1-one
2,6-di-tert-butyl-4-({[(4-chlorophenyl)methylidene]amino}methylidene)cyclohexa-2,5-dien-1-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001563","CHEMONTID:0002123","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0002394","CHEMONTID:0003633","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Aromatic monoterpenoid","Monocyclic monoterpenoid","Quinomethane","P-quinome...
null
null
InChI=1S/C30H57NO5Si/c1-12-13-14-16-22(35-31-29(5,6)19-15-20-30(31,7)8)17-18-23-25(36-37(10,11)28(2,3)4)21-24(32)26(23)27(33)34-9/h17-18,22-26,32H,12-16,19-21H2,1-11H3/b18-17+/t22-,23+,24+,25-,26-/m1/s1
APNVGZCIBJWOBV-ICUUQJDQSA-N
CCCCC[C@@H](ON1C(C)(C)CCCC1(C)C)\C=C\[C@H]1[C@@H](C[C@H](O)[C@@H]1C(=O)OC)O[Si](C)(C)C(C)(C)C
C30H57NO5Si
CCCCCC(ON1C(C)(C)CCCC1(C)C)C=CC1C(CC(O)C1C(=O)OC)O[Si](C)(C)C(C)(C)C
null
methyl (1R,2R,3R,5S)-3-[(tert-butyldimethylsilyl)oxy]-5-hydroxy-2-[(1E,3R)-3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxy]oct-1-en-1-yl]cyclopentane-1-carboxylate
null
null
null
InChI=1S/C18H21O8P.Mg/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3;/h5-11H,1-4H3,(H2,19,20,21);/q;+2/p-2/b6-5-;
APNYLASBXSCIHN-YSMBQZINSA-L
COC1=C2[O](C)[Mg++][O](C)C2=CC(\C=C/C2=CC(O[P]([O-])([O-])=O)=C(OC)C=C2)=C1
C18H19MgO8P
COC1=C2[O](C)[Mg++][O](C)C2=CC(C=CC2=CC(OP([O-])([O-])=O)=C(OC)C=C2)=C1
null
4-methoxy-6-[(Z)-2-[4-methoxy-3-(phosphonatooxy)phenyl]ethenyl]-1,3-dimethyl-2H-1λ³,3λ³-benzo[d]1λ³,3λ³-dioxa-2-magnesacyclopentane-2,2-bis(ylium)
null
null
null
InChI=1S/C15H28O3/c1-2-3-4-5-6-7-8-9-13-10-11-14(18-13)12-15(16)17/h13-14H,2-12H2,1H3,(H,16,17)/t13-,14-/m0/s1
APNZFACJPVMZJX-KBPBESRZSA-N
CCCCCCCCC[C@H]1CC[C@@H](CC(O)=O)O1
C15H28O3
null
null
2-[(2S,5S)-5-nonyloxolan-2-yl]acetic acid
null
null
null
InChI=1S/C20H15ClF4N6O3/c1-10-6-14(30-9-26-17(22)18(30)23)12(21)7-16(10)33-8-11-13(31-20(32)29(2)27-28-31)4-3-5-15(11)34-19(24)25/h3-7,9,19H,8H2,1-2H3
APNZXIDREXTHBM-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(N3C=NC(F)=C3F)C(Cl)=C2)C(OC(F)F)=CC=C1
C20H15ClF4N6O3
null
null
1-(2-{[5-chloro-4-(4,5-difluoro-1H-imidazol-1-yl)-2-methylphenoxy]methyl}-3-(difluoromethoxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C45H47N11O7/c1-4-20-54-41(60)33-24-47-44(51-39(33)56(54)35-14-6-26-16-19-45(63,5-2)38(26)49-35)48-27-7-10-30(11-8-27)53-21-17-29(18-22-53)52(3)37(58)25-46-28-9-12-31-32(23-28)43(62)55(42(31)61)34-13-15-36(57)50-40(34)59/h4,6-12,14,23-24,29,34,46,63H,1,5,13,15-22,25H2,2-3H3,(H,47,48,51)(H,50,57,59)/t34?,45-/m1/...
APOAEUMXYMDLBA-TXVKRTESSA-N
CC[C@]1(CCC2=C1N=C(C=C2)N3C4=NC(=NC=C4C(=O)N3CC=C)NC5=CC=C(C=C5)N6CCC(CC6)N(C)C(=O)CNC7=CC8=C(C=C7)C(=O)N(C8=O)C9CCC(=O)NC9=O)O
C45H47N11O7
CCC1(CCC2=C1N=C(C=C2)N3C4=NC(=NC=C4C(=O)N3CC=C)NC5=CC=C(C=C5)N6CCC(CC6)N(C)C(=O)CNC7=CC8=C(C=C7)C(=O)N(C8=O)C9CCC(=O)NC9=O)O
2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-N-[1-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]-N-methylacetamide
2-{[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]amino}-N-{1-[4-({1-[(7R)-7-ethyl-7-hydroxy-5H,6H,7H-cyclopenta[b]pyridin-2-yl]-3-oxo-2-(prop-2-en-1-yl)-1H,2H,3H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)phenyl]piperidin-4-yl}-N-methylacetamide
null
null
null
InChI=1S/C19H20N4O3/c1-2-25-10-11-26-19-15-6-5-14(12-13(15)7-9-22-19)23-18(24)17-16(20)4-3-8-21-17/h3-9,12H,2,10-11,20H2,1H3,(H,23,24)
APOFQGVSQCGAES-UHFFFAOYSA-N
CCOCCOC1=NC=CC2=C1C=CC(=C2)NC(=O)C3=C(C=CC=N3)N
C19H20N4O3
CCOCCOC1=NC=CC2=C1C=CC(=C2)NC(=O)C3=C(C=CC=N3)N
3-amino-N-[1-(2-ethoxyethoxy)isoquinolin-6-yl]pyridine-2-carboxamide
3-amino-N-[1-(2-ethoxyethoxy)isoquinolin-6-yl]pyridine-2-carboxamide
null
null
null
InChI=1S/C33H34F2N6O3/c1-3-4-14-40(18-21-5-11-27(34)28(35)16-21)30(42)20-41-19-26(23-8-12-29-24(17-23)13-15-44-29)31(33-36-38-39-37-33)32(41)22-6-9-25(43-2)10-7-22/h5-13,15-17,26,31-32H,3-4,14,18-20H2,1-2H3,(H,36,37,38,39)/t26-,31-,32+/m1/s1
APOFZYVOVRRLAM-WBKIGWJKSA-N
CCCCN(CC1=CC(F)=C(F)C=C1)C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(OC)C=C1)C1=NN=NN1)C1=CC=C2OC=CC2=C1
C33H34F2N6O3
null
null
2-[(2R,3R,4S)-4-(1-benzofuran-5-yl)-2-(4-methoxyphenyl)-3-(1H-1,2,3,4-tetrazol-5-yl)pyrrolidin-1-yl]-N-butyl-N-[(3,4-difluorophenyl)methyl]acetamide
null
null
null
InChI=1S/C26H27N7O3/c1-32-8-10-33(11-9-32)25(34)24-13-17-12-18(2-3-21(17)30-24)29-26-28-7-5-22(31-26)23-14-19(4-6-27-23)36-20-15-35-16-20/h2-7,12-14,20,30H,8-11,15-16H2,1H3,(H,28,29,31)
APOIBMCTPFPECI-UHFFFAOYSA-N
CN1CCN(CC1)C(=O)C2=CC3=C(N2)C=CC(=C3)NC4=NC=CC(=N4)C5=NC=CC(=C5)OC6COC6
C26H27N7O3
CN1CCN(CC1)C(=O)C2=CC3=C(N2)C=CC(=C3)NC4=NC=CC(=N4)C5=NC=CC(=C5)OC6COC6
(4-methylpiperazin-1-yl)-[5-[[4-[4-(oxetan-3-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone
2-(4-methylpiperazine-1-carbonyl)-N-{4-[4-(oxetan-3-yloxy)pyridin-2-yl]pyrimidin-2-yl}-1H-indol-5-amine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002497","CHEMONTID:0004817","CHEMONTID:0002556","CHEMONTID:0000128","CHEMONTID:0001262","CHEMONTID:0003358","CHEMONTID:0002257","CHEMONTID:0000089","CHEMONTID:0002448","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0000070","CHEMONTID:000...
{"ep":1,"us":2}
null
InChI=1S/C23H19N5O2/c1-30-23-26-11-9-20(28-23)16-3-5-17(6-4-16)22(29)25-10-8-15-2-7-21-19(12-15)18(13-24)14-27-21/h2-7,9,11-12,14,27H,8,10H2,1H3,(H,25,29)
APOLCNBZUFIKCU-UHFFFAOYSA-N
COC1=NC=CC(=N1)C2=CC=C(C=C2)C(=O)NCCC3=CC4=C(C=C3)NC=C4C#N
C23H19N5O2
COC1=NC=CC(=N1)C2=CC=C(C=C2)C(=O)NCCC3=CC4=C(C=C3)NC=C4C#N
N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-(2-methoxypyrimidin-4-yl)benzamide
N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-(2-methoxypyrimidin-4-yl)benzamide
{"alternativeParents":["CHEMONTID:0002497","CHEMONTID:0000178","CHEMONTID:0000321","CHEMONTID:0000128","CHEMONTID:0002257","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002308","intermediateNodes":[],"kingdom":"CHEMONT...
{"ca":1,"us":1,"wo":1}
null
InChI=1S/C28H60NO4PS/c1-25(2)13-9-14-26(3)15-10-16-27(4)17-11-18-28(5)19-24-35-23-12-21-32-34(30,31)33-22-20-29(6,7)8/h25-28H,9-24H2,1-8H3
APOLKQKDTMPIKU-UHFFFAOYSA-N
CC(C)CCCC(C)CCCC(C)CCCC(C)CCSCCCO[P]([O-])(=O)OCC[N+](C)(C)C
C28H60NO4PS
null
null
3-[(3,7,11,15-tetramethylhexadecyl)sulfanyl]propyl 2-(trimethylazaniumyl)ethyl phosphate
null
null
null
InChI=1S/C22H21ClF3NOS2/c1-28-20-14-18(7-8-19(20)23)29-12-10-21(30-11-9-15-5-6-15)27-17-4-2-3-16(13-17)22(24,25)26/h2-4,7-8,10,12-15H,5-6,9,11H2,1H3/b12-10+,27-21?
APOPTRMYGCASNV-HUNXKYDASA-N
COC1=C(Cl)C=CC(S\C=C\C(SCCC2CC2)=NC2=CC(=CC=C2)C(F)(F)F)=C1
C22H21ClF3NOS2
null
null
(2E)-3-[(4-chloro-3-methoxyphenyl)sulfanyl]-1-[(2-cyclopropylethyl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C16H18FNO4S/c1-20-10-22-12-6-4-11(5-7-12)16(17)15-13(21-2)8-18-9-14(15)23(3)19/h4-9,16H,10H2,1-3H3
APOTWGKZGINTOV-UHFFFAOYSA-N
COCOC1=CC=C(C=C1)C(F)C1=C(OC)C=NC=C1[S](C)=O
C16H18FNO4S
null
null
4-{fluoro[4-(methoxymethoxy)phenyl]methyl}-3-methanesulfinyl-5-methoxypyridine
null
null
null
InChI=1S/C21H15BrF4N4O2/c1-10-8-11(23)9-12(16(10)20(32)27-2)19(31)29-14-5-6-15(21(24,25)26)30-18(14)17-13(22)4-3-7-28-17/h3-9H,1-2H3,(H,27,32)(H,29,31)
APOUVHNRVMCDNG-UHFFFAOYSA-N
CNC(=O)C1=C(C=C(F)C=C1C)C(=O)NC1=C(N=C(C=C1)C(F)(F)F)C1=C(Br)C=CC=N1
C21H15BrF4N4O2
null
null
N1-[3'-bromo-6-(trifluoromethyl)-[2,2'-bipyridin]-3-yl]-5-fluoro-N2,3-dimethylbenzene-1,2-dicarboxamide
null
null
null
InChI=1S/C20H23N5O2/c1-15-17(23-20(27-15)16-5-3-2-4-6-16)7-12-26-19-14-22-13-18(24-19)25-10-8-21-9-11-25/h2-6,13-14,21H,7-12H2,1H3
APOVIXFCVJIIQD-UHFFFAOYSA-N
CC1=C(CCOC2=NC(=CN=C2)N2CCNCC2)N=C(O1)C1=CC=CC=C1
C20H23N5O2
CC1=C(CCOC2=NC(=CN=C2)N2CCNCC2)N=C(O1)C1=CC=CC=C1
5-methyl-2-phenyl-4-[2-(6-piperazin-1-ylpyrazin-2-yl)oxyethyl]-1,3-oxazole
2-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-6-(piperazin-1-yl)pyrazine
{"alternativeParents":["CHEMONTID:0004342","CHEMONTID:0003901","CHEMONTID:0002641","CHEMONTID:0001694","CHEMONTID:0000128","CHEMONTID:0003886","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003359","...
{"ca":1,"ep":2,"il":1,"in":1,"jp":3,"no":2,"us":3,"wo":1}
null
InChI=1S/C21H18BrClFNO4/c1-28-20(26)11-21(27)29-9-8-16(17-10-15(24)6-7-19(17)23)18(12-25)13-2-4-14(22)5-3-13/h2-7,10,16,18H,8-9,11H2,1H3/t16-,18-/m0/s1
APOVNGGFBSGPIW-AWMLGPFDSA-N
COC(=O)CC(=O)OCC[C@H]([C@@H](C#N)C1=CC=C(Br)C=C1)C1=C(Cl)C=CC(F)=C1
C21H18BrClFNO4
null
null
1-(3R,4R)-4-(4-bromophenyl)-3-(2-chloro-5-fluorophenyl)-4-cyanobutyl 3-methyl propanedioate
null
null
null
InChI=1S/C34H33ClN6O5/c1-34(2,3)46-33(45)40-12-11-19-22-13-24(36-23(22)9-10-25(19)40)31(43)38-28-17-39(4)30(37-28)32(44)41-16-18(15-35)29-21-8-6-5-7-20(21)27(42)14-26(29)41/h5-10,13-14,17-18,36,42H,11-12,15-16H2,1-4H3,(H,38,43)/t18-/m1/s1
APOVPGKDECTNPF-GOSISDBHSA-N
CC(C)(C)OC(=O)N1CCC2=C1C=CC3=C2C=C(N3)C(=O)NC4=CN(C(=N4)C(=O)N5C[C@H](C6=C5C=C(C7=CC=CC=C76)O)CCl)C
C34H33ClN6O5
CC(C)(C)OC(=O)N1CCC2=C1C=CC3=C2C=C(N3)C(=O)NC4=CN(C(=N4)C(=O)N5CC(C6=C5C=C(C7=CC=CC=C76)O)CCl)C
tert-butyl 2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylimidazol-4-yl]carbamoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate
tert-butyl 7-({2-[(1S)-1-(chloromethyl)-5-hydroxy-1H,2H,3H-benzo[e]indole-3-carbonyl]-1-methyl-1H-imidazol-4-yl}carbamoyl)-1H,2H,3H,6H-pyrrolo[3,2-e]indole-3-carboxylate
{"alternativeParents":["CHEMONTID:0002406","CHEMONTID:0002014","CHEMONTID:0002441","CHEMONTID:0002497","CHEMONTID:0002629","CHEMONTID:0002556","CHEMONTID:0004817","CHEMONTID:0001227","CHEMONTID:0004646","CHEMONTID:0002257","CHEMONTID:0003886","CHEMONTID:0002311","CHEMONTID:0001664","CHEMONTID:0001162","CHEMONTID:000414...
null
null
InChI=1S/C21H26F3N3O3/c1-6-7-8-13-9-10-14(22)11-15(13)18(28)21(2,3)27(30-5)20(29)16-12-26(4)25-17(16)19(23)24/h9-12,19H,6-8H2,1-5H3
APOWLZYOQDYQJT-UHFFFAOYSA-N
CCCCC1=C(C=C(F)C=C1)C(=O)C(C)(C)N(OC)C(=O)C1=CN(C)N=C1C(F)F
C21H26F3N3O3
null
null
N-[1-(2-butyl-5-fluorophenyl)-2-methyl-1-oxopropan-2-yl]-3-(difluoromethyl)-N-methoxy-1-methyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C21H28N4O3/c1-6-24(4)15-23-17-13-19(27-5)20(22-14-17)28-18-11-9-10-16(12-18)21(26)25(7-2)8-3/h9-15H,6-8H2,1-5H3
APPBIRKHBNJKHT-UHFFFAOYSA-N
CCN(C)C=NC1=CC(OC)=C(OC2=CC(=CC=C2)C(=O)N(CC)CC)N=C1
C21H28N4O3
null
null
N,N-diethyl-3-{[5-({[ethyl(methyl)amino]methylidene}amino)-3-methoxypyridin-2-yl]oxy}benzamide
null
null
null
InChI=1S/C23H24N2O3.2ClH/c1-17-12-22(27-16-20(24)13-18-8-4-2-5-9-18)21(14-25-17)23(26)28-15-19-10-6-3-7-11-19;;/h2-12,14,20H,13,15-16,24H2,1H3;2*1H/t20-;;/m1../s1
APPCKMYRYHEBTD-FAVHNTAZSA-N
CC1=NC=C(C(=O)OCC2=CC=CC=C2)C(OC[C@H](N)CC2=CC=CC=C2)=C1.Cl.Cl
C23H26Cl2N2O3
null
null
benzyl 4-[(2R)-2-amino-3-phenylpropoxy]-6-methylpyridine-3-carboxylate dihydrochloride
null
null
null
InChI=1S/C21H17BrN6O3/c1-4-14-11-23-27(12-14)15-8-9-20(17(22)10-15)31-13-16-18(6-5-7-19(16)30-3)28-21(29)26(2)24-25-28/h1,5-12H,13H2,2-3H3
APPFQJYNKXTMBE-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Br)C=C(C=C1)N1C=C(C=N1)C#C
C21H17BrN6O3
null
null
1-(2-{[2-bromo-4-(4-ethynyl-1H-pyrazol-1-yl)phenoxy]methyl}-3-methoxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H5Br2FN6O/c14-11-12(15)21-22(20-11)9-2-1-8(16)3-10(9)23-13-18-5-7(4-17)6-19-13/h1-3,5-6H
APPFXJAWQMSPQP-UHFFFAOYSA-N
FC1=CC(OC2=NC=C(C=N2)C#N)=C(C=C1)N1N=C(Br)C(Br)=N1
C13H5Br2FN6O
null
null
2-[2-(4,5-dibromo-2H-1,2,3-triazol-2-yl)-5-fluorophenoxy]pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C22H20F4N2O3/c1-3-6-17(29)22(20(30)27-16-10-5-9-15(24)19(16)26)13(11-28(2)21(22)31)12-7-4-8-14(23)18(12)25/h4-5,7-10,13H,3,6,11H2,1-2H3,(H,27,30)
APPHLBAVEGFARW-UHFFFAOYSA-N
CCCC(=O)C1(C(CN(C)C1=O)C1=C(F)C(F)=CC=C1)C(=O)NC1=C(F)C(F)=CC=C1
C22H20F4N2O3
null
null
3-butanoyl-N,4-bis(2,3-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
null
null
null
InChI=1S/C28H25F4N3O2/c29-23-22(21-16-20(17-6-2-1-3-7-17)33-18-8-4-5-9-19(18)34-21)24(30)26(32)27(25(23)31)35-12-10-28(11-13-35)36-14-15-37-28/h1-9,21,34H,10-16H2
APPKHJSZKOULOY-UHFFFAOYSA-N
FC1=C(F)C(N2CCC3(CC2)OCCO3)=C(F)C(F)=C1C1CC(=NC2=CC=CC=C2N1)C1=CC=CC=C1
C28H25F4N3O2
null
null
2-(4-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-2,3,5,6-tetrafluorophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
null
null
null
InChI=1S/C25H26N2O4/c1-6-9-17-10-13-20-19(15-17)12-11-18(8-3)21(20)22-23(31-25(29)30-5)16(4)26-27(14-7-2)24(22)28/h3,10-13,15H,6-7,9,14H2,1-2,4-5H3
APPLCAVDTLWAJB-UHFFFAOYSA-N
CCCN1N=C(C)C(OC(=O)OC)=C(C1=O)C1=C(C=CC2=C1C=CC(CCC)=C2)C#C
C25H26N2O4
null
null
5-(2-ethynyl-6-propylnaphthalen-1-yl)-3-methyl-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C46H71N3O11/c1-25(2)39-28(5)18-19-45(60-39)23-33-21-32(59-45)17-16-27(4)40(58-36-22-35(54-12)37(30(7)56-36)47-48-43(52)49(11)44(8,9)10)26(3)14-13-15-31-24-55-41-38(50)29(6)20-34(42(51)57-33)46(31,41)53/h13-16,20,25-26,28,30,32-36,38-41,50,53H,17-19,21-24H2,1-12H3,(H,48,52)/b14-13+,27-16+,31-15+,47-37-/t26-,28-...
APPQADJKOCHNDT-LFTFVRLOSA-N
[H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)\C(=N/NC(=O)N(C)C(C)(C)C)[C@H](C)O4)\C(C)=C\C[C@]4([H])C[C@@]([H])(C[C@]5(CC[C@H](C)[C@H](O5)C(C)C)O4)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O
C46H71N3O11
null
null
3-tert-butyl-1-{[(2S,3Z,4S,6R)-6-[(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-5,11',13',22'-tetramethyl-6-(propan-2-yl)-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-oneoxy]-4-methoxy-2-methyloxan-3-ylidene]amino}-3-methylurea
null
null
null
InChI=1S/C22H25BrN4OS.2C2HF3O2/c1-3-27(4-2)12-11-25-19(28)10-7-16-13-26-22(24)20-18(14-29-21(16)20)15-5-8-17(23)9-6-15;2*3-2(4,5)1(6)7/h5-10,13-14H,3-4,11-12H2,1-2H3,(H2,24,26)(H,25,28);2*(H,6,7)/b10-7+;;
APPUWAVYHXQBBR-WRQJSNHTSA-N
CCN(CC)CCNC(=O)\C=C\C1=C2SC=C(C2=C(N)N=C1)C1=CC=C(Br)C=C1.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F
C26H27BrF6N4O5S
null
null
(2E)-3-[4-amino-3-(4-bromophenyl)thieno[3,2-c]pyridin-7-yl]-N-[2-(diethylamino)ethyl]prop-2-enamide; bis(trifluoroacetic acid)
null
null
null
InChI=1S/C29H48N2/c1-24(2)12-9-15-27(5)18-10-16-25(3)13-7-8-14-26(4)17-11-19-28(6)20-21-29-30-22-23-31-29/h12-14,18-19H,7-11,15-17,20-23H2,1-6H3,(H,30,31)/b25-13+,26-14+,27-18+,28-19+
APPZSYFNCFHBCE-QOEMZADFSA-N
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC1=NCCN1
C29H48N2
CC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC1=NCCN1
null
2-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]-4,5-dihydro-1H-imidazole
null
null
null
InChI=1S/C22H26N2O3/c1-26-16-8-6-15(7-9-16)23-21(25)20-22(12-4-3-5-13-22)18-14-17(27-2)10-11-19(18)24-20/h6-11,14,20,24H,3-5,12-13H2,1-2H3,(H,23,25)
APQAVFGILLKNHW-UHFFFAOYSA-N
COC1=CC=C(NC(=O)C2NC3=CC=C(OC)C=C3C22CCCCC2)C=C1
C22H26N2O3
COC1=CC=C(NC(=O)C2NC3=CC=C(OC)C=C3C22CCCCC2)C=C1
null
5'-methoxy-N-(4-methoxyphenyl)-1',2'-dihydrospiro[cyclohexane-1,3'-indole]-2'-carboxamide
null
null
null
InChI=1S/C15H16NO5.C6H16N2.CHF3O3S.Pd/c1-16-13(17)8-10-6-4-5-7-11(10)12(15(19)21-3)9-14(18)20-2;1-7(2)5-6-8(3)4;2-1(3,4)8(5,6)7;/h4-7H,8H2,1-3H3,(H,16,17);5-6H2,1-4H3;(H,5,6,7);/q-1;;;+2/p-1
APQGRZGMQRMSAS-UHFFFAOYSA-M
[O-][S](=O)(=O)C(F)(F)F.CN\C1=[O]\[Pd++]2(\[C-](C(=O)OC)=C(C(=O)OC)/C3=CC=CC=C3C1)[N](C)(C)CC[N]2(C)C |c:24,26,t:9,16,22,(8.28,1.54,;6.74,1.54,;6.74,3.08,;6.74,,;5.2,1.54,;4.43,2.87,;3.66,1.54,;4.43,.21,;8.8,4.62,;7.46,5.39,;7.46,6.93,;6.04,7.52,;3.91,8.94,;6.04,10.36,;4.95,11.45,;3.46,11.06,;5.35,12.94,;4.26,14.03,;7....
C22H32F3N3O8PdS
null
null
null
null
null
null
InChI=1S/C16H22N2O13S/c19-8-9(13(21)18-11(14(22)23)12(20)10-2-1-3-29-10)17-15(24)30-4-6-32(27,28)7-5-31-16(25)26/h1-3,9,11-12,19-20H,4-8H2,(H,17,24)(H,18,21)(H,22,23)(H,25,26)/t9-,11?,12?/m0/s1
APQHBLASTIGGIW-GCVQQVDUSA-N
OC[C@H](NC(=O)OCC[S](=O)(=O)CCOC(O)=O)C(=O)NC(C(O)C1=CC=CO1)C(O)=O
C16H22N2O13S
null
null
2-[(2S)-2-[({2-[2-(carboxyoxy)ethanesulfonyl]ethoxy}carbonyl)amino]-3-hydroxypropanamido]-3-(furan-2-yl)-3-hydroxypropanoic acid
null
null
null
InChI=1S/C19H27N5O4/c1-5-6-9-15-20-12-14(17(25)16-13(2)22-23(3)19(16)27)18(26)24(15)11-8-7-10-21-28-4/h10,12,27H,5-9,11H2,1-4H3
APQNBSDZYTULRS-UHFFFAOYSA-N
CCCCC1=NC=C(C(=O)C2=C(O)N(C)N=C2C)C(=O)N1CCCC=NOC
C19H27N5O4
null
null
2-butyl-5-(5-hydroxy-1,3-dimethyl-1H-pyrazole-4-carbonyl)-3-[4-(methoxyimino)butyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C20H16ClN/c21-16-10-8-15(9-11-16)20(12-13-20)18-6-2-1-5-17(18)19-7-3-4-14-22-19/h1-11,14H,12-13H2
APQNMLFOSAYRTM-UHFFFAOYSA-N
ClC1=CC=C(C=C1)C1(CC1)C1=C(C=CC=C1)C1=CC=CC=N1
C20H16ClN
null
null
2-{2-[1-(4-chlorophenyl)cyclopropyl]phenyl}pyridine
null
null
null
InChI=1S/C17H15F5N2/c1-2-3-11-9-23-7-6-14(11)16(19)15(18)12-4-5-13(24-10-12)8-17(20,21)22/h4-7,9-10H,2-3,8H2,1H3
APQTUPQDZUZUSC-UHFFFAOYSA-N
CCCC1=CN=CC=C1C(F)=C(F)C1=CN=C(CC(F)(F)F)C=C1
C17H15F5N2
null
null
4-{1,2-difluoro-2-[6-(2,2,2-trifluoroethyl)pyridin-3-yl]ethenyl}-3-propylpyridine
null
null
null
InChI=1S/C11H11ClN2O/c1-9-6-10(2-3-11(9)12)15-8-14-5-4-13-7-14/h2-7H,8H2,1H3
APQWOIIELNPMGH-UHFFFAOYSA-N
CC1=C(C=CC(=C1)OCN2C=CN=C2)Cl
C11H11ClN2O
CC1=C(C=CC(=C1)OCN2C=CN=C2)Cl
1-[(4-chloro-3-methylphenoxy)methyl]imidazole
1-[(4-chloro-3-methylphenoxy)methyl]-1H-imidazole
null
null
null
InChI=1S/C25H24N6O3S3/c26-16(11-15-7-3-1-4-8-15)12-28-25-30-22-21(27)20(23(32)31-24(22)36-25)18-13-35-19(29-18)14-37(33,34)17-9-5-2-6-10-17/h1-10,13,16H,11-12,14,26H2,(H,28,30)(H3,27,31,32)/t16-/m0/s1
APQXQMAQPGLYPA-INIZCTEOSA-N
N[C@H](CNC1=NC2=C(NC(=O)C(C3=CSC(C[S](=O)(=O)C4=CC=CC=C4)=N3)=C2N)S1)CC1=CC=CC=C1
C25H24N6O3S3
NC(CNC1=NC2=C(NC(=O)C(C3=CSC(CS(=O)(=O)C4=CC=CC=C4)=N3)=C2N)S1)CC1=CC=CC=C1
null
7-amino-2-{[(2S)-2-amino-3-phenylpropyl]amino}-6-{2-[(benzenesulfonyl)methyl]-1,3-thiazol-4-yl}-4H,5H-[1,3]thiazolo[5,4-b]pyridin-5-one
null
null
null
InChI=1S/C24H27N3O4S/c1-3-4-12-27-21-8-7-19(14-20(21)24(23(27)28)10-5-11-24)26-32(29,30)16-17-6-9-22(31-2)18(13-17)15-25/h6-9,13-14,26H,3-5,10-12,16H2,1-2H3
APRBBPTZIYBXIC-UHFFFAOYSA-N
CCCCN1C(=O)C2(CCC2)C2=CC(N[S](=O)(=O)CC3=CC(C#N)=C(OC)C=C3)=CC=C12
C24H27N3O4S
null
null
N-{1'-butyl-2'-oxo-1',2'-dihydrospiro[cyclobutane-1,3'-indol]-5'-yl}-1-(3-cyano-4-methoxyphenyl)methanesulfonamide
null
null
null
InChI=1S/C20H12O/c21-20-16-7-2-1-6-14(16)15-10-8-12-4-3-5-13-9-11-17(20)19(15)18(12)13/h1-11,15H
APRBSFKPWJDXHN-UHFFFAOYSA-N
O=C1C2=CC=CC=C2C2C=CC3=CC=CC4=C3C2=C1C=C4
C20H12O
null
null
pentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-2,4,6,9(19),10,12(20),13,15,17-nonaen-8-one
null
null
null
InChI=1S/C10H14O7/c11-9-12-3-7(4-13-9)8-14-5-10(6-15-8)16-1-2-17-10/h7-8H,1-6H2
APRJBNCDHNVHHW-UHFFFAOYSA-N
O=C1OCC(CO1)C1OCC2(CO1)OCCO2
C10H14O7
null
null
5-{1,4,7,9-tetraoxaspiro[4.5]decan-8-yl}-1,3-dioxan-2-one
null
null
null
InChI=1S/C15H12F4IN/c1-9-7-21-8-13(20)14(9)12(16)6-10-2-4-11(5-3-10)15(17,18)19/h2-5,7-8,12H,6H2,1H3
APRJHTFLTWLAFY-UHFFFAOYSA-N
CC1=CN=CC(I)=C1C(F)CC1=CC=C(C=C1)C(F)(F)F
C15H12F4IN
null
null
4-{1-fluoro-2-[4-(trifluoromethyl)phenyl]ethyl}-3-iodo-5-methylpyridine
null
null
null
InChI=1S/C55H39N/c1-55(2)51-14-7-6-13-49(51)50-32-25-42(35-52(50)55)38-21-28-47(29-22-38)56(46-26-19-37(20-27-46)36-9-4-3-5-10-36)48-30-23-39(24-31-48)45-33-43-17-15-40-11-8-12-41-16-18-44(34-45)54(43)53(40)41/h3-35H,1-2H3
APRJINUBZFNYPH-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=CC=C(C=C12)C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC2=CC=C3C=CC=C4C=CC(=C1)C2=C34
C55H39N
CC1(C)C2=CC=CC=C2C2=CC=C(C=C12)C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC2=CC=C3C=CC=C4C=CC(=C1)C2=C34
null
N-[4-(9,9-dimethyl-9H-fluoren-2-yl)phenyl]-N-[4-(pyren-2-yl)phenyl]-[1,1'-biphenyl]-4-amine
null
null
null
InChI=1S/C16H18F8N2O2S/c1-13(2,9-4-5-10(26-8-9)15(19,20)21)11(12(27)25-3)29(28)7-6-14(17,18)16(22,23)24/h4-5,8,11H,6-7H2,1-3H3,(H,25,27)
APRMQMLZBSEIHO-UHFFFAOYSA-N
CNC(=O)C([S](=O)CCC(F)(F)C(F)(F)F)C(C)(C)C1=CN=C(C=C1)C(F)(F)F
C16H18F8N2O2S
null
null
N,3-dimethyl-2-(3,3,4,4,4-pentafluorobutanesulfinyl)-3-[6-(trifluoromethyl)pyridin-3-yl]butanamide
null
null
null
InChI=1S/C24H15ClFN7O/c1-2-14-12-31-33(13-14)21-8-15(10-27)18(7-16(21)11-28)19-9-17(26)3-4-20(19)32-24(34)22-23(25)30-6-5-29-22/h3-9,12-13H,2H2,1H3,(H,32,34)
APRNOEPCSGGYON-UHFFFAOYSA-N
CCC1=CN(N=C1)C1=CC(C#N)=C(C=C1C#N)C1=C(NC(=O)C2=NC=CN=C2Cl)C=CC(F)=C1
C24H15ClFN7O
null
null
3-chloro-N-[2',5'-dicyano-4'-(4-ethyl-1H-pyrazol-1-yl)-5-fluoro-[1,1'-biphenyl]-2-yl]pyrazine-2-carboxamide
null
null
null
InChI=1S/C13H10ClN5O5S/c1-25(23,24)11-5-10(17-7-9(14)6-15-17)8-19(22)12(11)16-3-2-4-18(21)13(16)20/h2-8H,1H3
APRNSZMCPROMHK-UHFFFAOYSA-N
C[S](=O)(=O)C1=C(N2C=CC=[N](=O)C2=O)[N](=O)=CC(=C1)N1C=C(Cl)C=N1
C13H10ClN5O5S
null
null
3-[5-(4-chloro-1H-pyrazol-1-yl)-3-methanesulfonyl-1-oxo-1λ⁵-pyridin-2-yl]-2,3-dihydro-1λ⁵-pyrimidine-1,2-dione
null
null
null
InChI=1S/C23H33NO4/c1-5-6-9-15-23(2,28-4)16-14-18-11-7-8-12-19(18)21(25)24-17-10-13-20(24)22(26)27-3/h7-8,11-12,14,16,20H,5-6,9-10,13,15,17H2,1-4H3/b16-14-/t20-,23?/m0/s1
APRPOGQRUVHMCH-JVLKDQLQSA-N
CCCCCC(C)(OC)\C=C/C1=C(C=CC=C1)C(=O)N1CCC[C@H]1C(=O)OC
C23H33NO4
null
null
methyl (2S)-1-{2-[(1Z)-3-methoxy-3-methyloct-1-en-1-yl]benzoyl}pyrrolidine-2-carboxylate
null
null
null
InChI=1S/C22H14F9N5O2S/c1-9-6-15(13(21(26,27)28)7-11(9)16-17(22(29,30)31)39-19(25)32-16)38-8-12-10(18(23)24)4-3-5-14(12)36-20(37)35(2)33-34-36/h3-7,18H,8H2,1-2H3
APRRTHVNBLZJRF-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=C(SC(F)=N3)C(F)(F)F)C(C)=C2)C(F)(F)F)C(=CC=C1)C(F)F
C22H14F9N5O2S
null
null
1-[3-(difluoromethyl)-2-({4-[2-fluoro-5-(trifluoromethyl)-1,3-thiazol-4-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/C17H11F4N3O/c1-24-14(15-9(18)4-2-5-10(15)19)8-13(23-24)17(25)22-16-11(20)6-3-7-12(16)21/h2-8H,1H3,(H,22,25)
APRSQKBLTRGMRH-UHFFFAOYSA-N
CN1C(=CC(=N1)C(=O)NC2=C(C=CC=C2F)F)C3=C(C=CC=C3F)F
C17H11F4N3O
CN1C(=CC(=N1)C(=O)NC2=C(C=CC=C2F)F)C3=C(C=CC=C3F)F
N,5-bis(2,6-difluorophenyl)-1-methylpyrazole-3-carboxamide
N,5-bis(2,6-difluorophenyl)-1-methyl-1H-pyrazole-3-carboxamide
{"alternativeParents":["CHEMONTID:0002019","CHEMONTID:0004207","CHEMONTID:0004817","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004712","...
{"jp":1,"us":2,"wo":1}
null
InChI=1S/C31H38B2OP2/c1-34-22-29-30(23-35(32,25-14-6-2-7-15-25)26-16-8-3-9-17-26)31(29)24-36(33,27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-21,29-31H,22-24H2,1,32-33H3
APRWTOZJDZMEEJ-UHFFFAOYSA-N
[H-][B+3]([H-])([H-])[P](CC1C(COC)C1C[P](C1=CC=CC=C1)(C1=CC=CC=C1)[B+3]([H-])([H-])[H-])(C1=CC=CC=C1)C1=CC=CC=C1
C31H38B2OP2
[H-][B+3]([H-])([H-])[P](CC1C(COC)C1C[P](C1=CC=CC=C1)(C1=CC=CC=C1)[B+3]([H-])([H-])[H-])(C1=CC=CC=C1)C1=CC=CC=C1
null
null
null
null
null
InChI=1S/C19H19NO3/c1-20(13-5-8-19(21)22)14-16-9-11-18(12-10-16)23-15-17-6-3-2-4-7-17/h2-4,6-7,9-12H,13-15H2,1H3,(H,21,22)
APRXTNSLSNVADN-UHFFFAOYSA-N
CN(CC#CC(O)=O)CC1=CC=C(OCC2=CC=CC=C2)C=C1
C19H19NO3
null
null
4-({[4-(benzyloxy)phenyl]methyl}(methyl)amino)but-2-ynoic acid
null
null
null
InChI=1S/C48H31N2O2P/c51-53(34-13-3-1-4-14-34,35-15-5-2-6-16-35)36-28-26-33(27-29-36)49-41-20-8-7-17-40(41)47-37(18-11-22-43(47)49)32-25-30-38-39-19-12-24-46-48(39)50(44(38)31-32)42-21-9-10-23-45(42)52-46/h1-31H
APSBXYYBOGFLHN-UHFFFAOYSA-N
O=[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=C(C=CC=C12)C1=CC=C2C(=C1)N1C3=C(OC4=CC=CC=C14)C=CC=C23
C48H31N2O2P
null
null
4-{9-[4-(diphenylphosphoroso)phenyl]-9H-carbazol-4-yl}-13-oxa-1-azapentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹⁴,¹⁹]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
null
null
null
InChI=1S/C24H17F3N6O2/c1-35-18-5-3-17(4-6-18)33-21-16(11-29-23(32-21)30-12-24(25,26)27)9-19(22(33)34)14-2-7-20-15(8-14)10-28-13-31-20/h2-11,13H,12H2,1H3,(H,29,30,32)
APSFUOFGFYCYFK-UHFFFAOYSA-N
COC1=CC=C(C=C1)N2C3=NC(=NC=C3C=C(C2=O)C4=CC5=CN=CN=C5C=C4)NCC(F)(F)F
C24H17F3N6O2
COC1=CC=C(C=C1)N2C3=NC(=NC=C3C=C(C2=O)C4=CC5=CN=CN=C5C=C4)NCC(F)(F)F
8-(4-methoxyphenyl)-6-quinazolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one
8-(4-methoxyphenyl)-6-(quinazolin-6-yl)-2-[(2,2,2-trifluoroethyl)amino]-7H,8H-pyrido[2,3-d]pyrimidin-7-one
null
null
null
InChI=1S/C18H25F2N3O3/c1-3-5-11-26-12-6-10-23(9-4-2)18(25)22-17(24)15-13-21-8-7-14(15)16(19)20/h4,7-8,13,16H,2-3,5-6,9-12H2,1H3,(H,22,24,25)
APSGYQAUGNDJLR-UHFFFAOYSA-N
CCCCOCCCN(CC=C)C(=O)NC(=O)C1=CN=CC=C1C(F)F
C18H25F2N3O3
null
null
3-(3-butoxypropyl)-1-[4-(difluoromethyl)pyridine-3-carbonyl]-3-(prop-2-en-1-yl)urea
null
null
null
InChI=1S/C18H14N4O/c1-12-15(5-3-9-20-12)21-14-6-7-16-17(10-14)23-18(22-16)13-4-2-8-19-11-13/h2-11,21H,1H3
APSIDFCEQJBQLA-UHFFFAOYSA-N
CC1=C(NC2=CC=C3N=C(OC3=C2)C2=CN=CC=C2)C=CC=N1
C18H14N4O
null
null
N-(2-methylpyridin-3-yl)-2-(pyridin-3-yl)-1,3-benzoxazol-6-amine
null
null
null
InChI=1S/C26H23F5N4O3S/c1-5-7-16-8-6-9-21(35-25(36)34(4)32-33-35)18(16)12-37-22-10-14(2)17(11-20(22)26(29,30)31)19-13-39-23(15(19)3)38-24(27)28/h5-11,13,24H,12H2,1-4H3
APSNYQWXDLQUJW-UHFFFAOYSA-N
CC=CC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C2=CSC(OC(F)F)=C2C)C(C)=C1)C(F)(F)F
C26H23F5N4O3S
null
null
1-[2-({4-[5-(difluoromethoxy)-4-methylthiophen-3-yl]-5-methyl-2-(trifluoromethyl)phenoxy}methyl)-3-(prop-1-en-1-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C33H31N5O6/c34-33(16-17-37(32(33)42)28(31(41)36-43)19-38-29(39)14-15-30(38)40)23-10-12-24(13-11-23)44-20-22-18-27(21-6-2-1-3-7-21)35-26-9-5-4-8-25(22)26/h1-13,18,28,43H,14-17,19-20,34H2,(H,36,41)/t28-,33?/m1/s1
APSQUZCBLIZPSF-TUDONDPESA-N
NC1(CCN([C@H](CN2C(=O)CCC2=O)C(=O)NO)C1=O)C1=CC=C(OCC2=CC(=NC3=C2C=CC=C3)C2=CC=CC=C2)C=C1
C33H31N5O6
NC1(CCN(C(CN2C(=O)CCC2=O)C(=O)NO)C1=O)C1=CC=C(OCC2=CC(=NC3=C2C=CC=C3)C2=CC=CC=C2)C=C1
null
(2R)-2-(3-amino-2-oxo-3-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}pyrrolidin-1-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-hydroxypropanamide
null
null
null
InChI=1S/C25H28ClN7O2/c1-3-32-10-12-33(13-11-32)19-7-4-17(5-8-19)29-25-27-15-20(26)24(30-25)28-18-6-9-22-21(14-18)31(2)23(34)16-35-22/h4-9,14-15H,3,10-13,16H2,1-2H3,(H2,27,28,29,30)
APSQZLJAQZNRGQ-UHFFFAOYSA-N
CCN1CCN(CC1)C1=CC=C(NC2=NC=C(Cl)C(NC3=CC=C4OCC(=O)N(C)C4=C3)=N2)C=C1
C25H28ClN7O2
CCN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4=CC5=C(C=C4)OCC(=O)N5C)Cl
6-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-methyl-1,4-benzoxazin-3-one
6-[(5-chloro-2-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0001437","CHEMONTID:0002108","CHEMONTID:0000284","CHEMONTID:0003901","CHEMONTID:0000128","CHEMONTID:0001262","CHEMONTID:0003357","CHEMONTID:0001893","CHEMONTID:0001030","CHEMONTID:0003886","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:000...
{"us":4}
null
InChI=1S/C21H16F9N5O/c1-9-15(18(24)33(2)31-9)19(36)34(11-4-5-11)8-10-3-6-12(35-14(23)7-13(22)32-35)17(21(28,29)30)16(10)20(25,26)27/h3,6-7,11H,4-5,8H2,1-2H3
APSSPLHVVROHHX-UHFFFAOYSA-N
CN1N=C(C)C(C(=O)N(CC2=C(C(=C(C=C2)N2N=C(F)C=C2F)C(F)(F)F)C(F)(F)F)C2CC2)=C1F
C21H16F9N5O
null
null
N-cyclopropyl-N-{[4-(3,5-difluoro-1H-pyrazol-1-yl)-2,3-bis(trifluoromethyl)phenyl]methyl}-5-fluoro-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C38H38Si2/c1-3-31-39(35-23-13-9-14-24-35,36-25-15-10-16-26-36)33-21-7-5-6-8-22-34-40(32-4-2,37-27-17-11-18-28-37)38-29-19-12-20-30-38/h3-4,9-20,23-30H,1-2,5-8,31-32H2
APSSRQTXRRCZEL-UHFFFAOYSA-N
C=CC[Si](C#CCCCCC#C[Si](CC=C)(C1=CC=CC=C1)C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
C38H38Si2
C=CC[Si](C#CCCCCC#C[Si](CC=C)(C1=CC=CC=C1)C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
8-[diphenyl(prop-2-enyl)silyl]octa-1,7-diynyl-diphenyl-prop-2-enylsilane
{8-[diphenyl(prop-2-en-1-yl)silyl]octa-1,7-diyn-1-yl}diphenyl(prop-2-en-1-yl)silane
{"alternativeParents":["CHEMONTID:0002279","CHEMONTID:0003998","CHEMONTID:0004150","CHEMONTID:0003195"],"directParent":"CHEMONTID:0003196","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0003194","substituents":["Alkylarylsilane","Benze...
null
null
InChI=1S/C23H19F6N5O4S/c1-4-36-17-7-5-6-15(34-21(35)33(3)31-32-34)14(17)11-37-16-9-8-13(10-12(16)2)18-19(38-23(27,28)29)39-20(30-18)22(24,25)26/h5-10H,4,11H2,1-3H3
APSVIOQTLYWSDI-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(C=C1)C1=C(OC(F)(F)F)SC(=N1)C(F)(F)F
C23H19F6N5O4S
null
null
1-[3-ethoxy-2-({2-methyl-4-[5-(trifluoromethoxy)-2-(trifluoromethyl)-1,3-thiazol-4-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C11H10FN3O2/c1-6-9(14-15(2)11(6)17)10-8(12)3-7(5-16)4-13-10/h3-5,17H,1-2H3
APSVVMNSBGNZIN-UHFFFAOYSA-N
CN1N=C(C(C)=C1O)C1=C(F)C=C(C=O)C=N1
C11H10FN3O2
null
null
5-fluoro-6-(5-hydroxy-1,4-dimethyl-1H-pyrazol-3-yl)pyridine-3-carbaldehyde
null
null
null
InChI=1S/C9H8F3N7O3S/c1-23(20)3-5-13-4(2-21-5)19-16-7(15-18-19)6-14-8(22-17-6)9(10,11)12/h4H,2-3H2,1H3
APSVWJSINRBMFU-UHFFFAOYSA-N
C[S](=O)CC1=NC(CO1)N1N=NC(=N1)C1=NOC(=N1)C(F)(F)F
C9H8F3N7O3S
null
null
2-[2-(methanesulfinylmethyl)-4,5-dihydro-1,3-oxazol-4-yl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2H-1,2,3,4-tetrazole
null
null
null
InChI=1S/C21H23ClN4O4/c1-14(2)30-25-19(21(28)29-13-15-6-7-15)20(27)24-18-5-3-4-10-26(18)12-16-8-9-17(22)23-11-16/h3-5,8-11,14-15H,6-7,12-13H2,1-2H3
APSWBSMJTBSQFI-UHFFFAOYSA-N
CC(C)ON=C(C(=O)OCC1CC1)C(=O)N=C1C=CC=CN1CC1=CN=C(Cl)C=C1
C21H23ClN4O4
null
null
cyclopropylmethyl 2-({1-[(6-chloropyridin-3-yl)methyl]-1,2-dihydropyridin-2-ylidene}carbamoyl)-2-[(propan-2-yloxy)imino]acetate
null
null
null
InChI=1S/C31H26O11/c32-14-7-24(39)28-25(8-14)41-31(13-2-4-19(34)23(38)6-13)30(40)29(28)27-17-9-15(12-1-3-18(33)22(37)5-12)20(35)10-16(17)21(36)11-26(27)42-31/h1-8,11,15,20,29-30,32-40H,9-10H2/t15-,20-,29+,30-,31+/m1/s1
APTASRDOFOVUJH-ZXJNFCTASA-N
[H][C@@]12[C@@H](O)[C@@](OC3=CC(O)=CC(O)=C13)(OC1=C2C2=C(C[C@@H](O)[C@H](C2)C2=CC(O)=C(O)C=C2)C(O)=C1)C1=CC(O)=C(O)C=C1
C31H26O11
null
null
(1S,5R,6R,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-12,14-dioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
null
null
null
InChI=1S/C10H24GeO/c1-6-11(7-2,8-3)10(12)9(4)5/h9-10,12H,6-8H2,1-5H3
APTAYFNJOLVDFI-UHFFFAOYSA-N
CC[Ge](CC)(CC)C(O)C(C)C
C10H24GeO
CC[Ge](CC)(CC)C(C(C)C)O
2-methyl-1-triethylgermylpropan-1-ol
2-methyl-1-(triethylgermyl)propan-1-ol
{"alternativeparents":["CHEMONTID:0001370","CHEMONTID:0004150","CHEMONTID:0000129"],"class":"CHEMONTID:0004036","directparent":"CHEMONTID:0003998","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0003998","substituents":["Organic metalloid sal...
null
null
InChI=1S/C22H30N4O4/c27-25(28)21-13-9-19(10-14-21)23-17-7-5-3-1-2-4-6-8-18-24-20-11-15-22(16-12-20)26(29)30/h9-16,23-24H,1-8,17-18H2
APTBXQUXROACNU-UHFFFAOYSA-N
O=[N](=O)C1=CC=C(NCCCCCCCCCCNC2=CC=C(C=C2)[N](=O)=O)C=C1
C22H30N4O4
O=N(=O)C1=CC=C(NCCCCCCCCCCNC2=CC=C(C=C2)N(=O)=O)C=C1
null
N1,N10-bis(4-nitrophenyl)decane-1,10-diamine
null
null
null
InChI=1S/C24H18F6N4O3S/c1-3-38(36,37)20-9-16(33-12-21(32-13-33)24(28,29)30)4-5-19(20)34-11-14(2)17(10-22(34)35)18-8-15(6-7-31-18)23(25,26)27/h4-13H,3H2,1-2H3
APTDWKCSWPTJSQ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(C=CC(=C1)N1C=NC(=C1)C(F)(F)F)N1C=C(C)C(=CC1=O)C1=CC(=CC=N1)C(F)(F)F
C24H18F6N4O3S
null
null
1'-[2-(ethanesulfonyl)-4-[4-(trifluoromethyl)-1H-imidazol-1-yl]phenyl]-5'-methyl-4-(trifluoromethyl)-1',2'-dihydro-[2,4'-bipyridin]-2'-one
null
null
null
InChI=1S/C26H26N3.2C22H22N3.Ir/c1-16(2)14-18-8-6-12-22-23(18)24-20(10-7-13-27-24)26-28-21-11-5-9-19(15-17(3)4)25(21)29(22)26;2*1-16(2)20-6-5-7-21(17(3)4)22(20)25-13-12-24(15-25)19-10-8-18(14-23)9-11-19;/h5-9,11-13,16-17H,14-15H2,1-4H3;2*5-10,12-13,16-17H,1-4H3;/q-1;2*-3;+7
APTFFZDXXHEFCJ-UHFFFAOYSA-N
N12[C--](N(C3=C(C=CC=C3C(C)C)C(C)C)C=C1)=[Ir+7]13(=[C--]4N(C5=CC=C(C=[C-]15)C#N)C=CN4C1=C(C=CC=C1C(C)C)C(C)C)([N]1=C4N(C5=C(C=CC=C15)CC(C)C)C1=CC=CC(CC(C)C)=C1C1=C4[C-]3=CC=N1)[C-]1=CC(=CC=C21)C#N
C70H70IrN9
null
null
5',5''-bis[2,6-bis(propan-2-yl)phenyl]-10',10''-dicyano-6,13-bis(2-methylpropyl)-1λ⁵-spiro[1λ⁵,8,16-triaza-22-iridahexacyclo[17.2.1.0²,⁷.0⁸,²¹.0⁹,¹⁴.0¹⁵,²⁰]docosane-22,7':2,7''-bis([2,5]diaza-[7]iridatricyclo[6.4.0.0²,⁶]dodecane]-1(21),1'(12'),1''(12''),2,3',3'',4,6,6'(22),6''(22),8',8'',9,10',10'',11,13,15(20),16,18-i...
null
null
null
InChI=1S/C27H21F6N3O3S/c1-3-36-22(21-14-19(10-11-34-21)27(31,32)33)15-23(37)25(35-36)20-13-17(8-9-24(20)40(38,39)4-2)16-6-5-7-18(12-16)26(28,29)30/h5-15H,3-4H2,1-2H3
APTRPJRTARKGJQ-UHFFFAOYSA-N
CCN1N=C(C(=O)C=C1C1=CC(=CC=N1)C(F)(F)F)C1=C(C=CC(=C1)C1=CC(=CC=C1)C(F)(F)F)[S](=O)(=O)CC
C27H21F6N3O3S
CCN1N=C(C(=O)C=C1C1=CC(=CC=N1)C(F)(F)F)C1=C(C=CC(=C1)C1=CC(=CC=C1)C(F)(F)F)S(=O)(=O)CC
null
3-[4-(ethanesulfonyl)-3'-(trifluoromethyl)-[1,1'-biphenyl]-3-yl]-1-ethyl-6-[4-(trifluoromethyl)pyridin-2-yl]-1,4-dihydropyridazin-4-one
null
null
null
InChI=1S/C19H14Cl2N2O2/c1-10-17(12-2-5-16-11(8-12)6-7-25-16)18(19(24)23-22-10)14-9-13(20)3-4-15(14)21/h2-5,8-9H,6-7H2,1H3,(H,23,24)
APUDHVWUVNRXGY-UHFFFAOYSA-N
CC1=NNC(=O)C(C2=C(Cl)C=CC(Cl)=C2)=C1C1=CC=C2OCCC2=C1
C19H14Cl2N2O2
null
null
4-(2,5-dichlorophenyl)-5-(2,3-dihydro-1-benzofuran-5-yl)-6-methyl-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C22H18F2N4O3/c1-27-22(29)28(26-25-27)19-4-2-3-16(13-5-6-13)17(19)12-30-20-8-7-14(9-18(20)23)15-10-21(24)31-11-15/h2-4,7-11,13H,5-6,12H2,1H3
APUFHUZWLQJYSU-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(F)C=C(C=C2)C2=COC(F)=C2)C(=CC=C1)C1CC1
C22H18F2N4O3
null
null
1-(3-cyclopropyl-2-{[2-fluoro-4-(5-fluorofuran-3-yl)phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null