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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/C37H58N12O13S3/c1-18(42-31(55)20(6-8-29(52)53)43-28(51)13-38)30(54)44-22(9-11-65-2)33(57)46-23(12-19-14-40-17-41-19)34(58)47-24(15-63)36(60)49-10-3-4-26(49)35(59)45-21(5-7-27(39)50)32(56)48-25(16-64)37(61)62/h14,17-18,20-26,63-64H,3-13,15-16,38H2,1-2H3,(H2,39,50)(H,40,41)(H,42,55)(H,43,51)(H,44,54)(H,45,59)(H,...
ANCQPGPBBKZJII-MCKDWDGJSA-N
CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)CN)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(O)=O
C37H58N12O13S3
null
null
(4S)-4-(2-aminoacetamido)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(2R)-1-[(2S)-2-{[(1S)-3-carbamoyl-1-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}propyl]carbamoyl}pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}ethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C25H19ClFN3O2/c1-16-18(12-28)9-19(14-30-16)23(13-29)21(22-10-20(27)7-8-24(22)26)11-25(31)32-15-17-5-3-2-4-6-17/h2-10,14,21,23H,11,15H2,1H3/t21-,23+/m0/s1
ANCSWDSIRBLDKM-JTHBVZDNSA-N
CC1=NC=C(C=C1C#N)[C@@H](C#N)[C@@H](CC(=O)OCC1=CC=CC=C1)C1=C(Cl)C=CC(F)=C1
C25H19ClFN3O2
CC1=NC=C(C=C1C#N)C(C#N)C(CC(=O)OCC1=CC=CC=C1)C1=C(Cl)C=CC(F)=C1
null
benzyl (3R,4S)-3-(2-chloro-5-fluorophenyl)-4-cyano-4-(5-cyano-6-methylpyridin-3-yl)butanoate
null
null
null
InChI=1S/C25H16F5N5O2S/c1-2-38(36,37)24-23(19-5-3-14(11-32-19)20-9-16(7-8-31-20)25(28,29)30)34-21-6-4-15(13-35(21)24)22-18(27)10-17(26)12-33-22/h3-13H,2H2,1H3
ANCVLYCFOKXRGF-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=CN12)C1=C(F)C=C(F)C=N1)C1=CC=C(C=N1)C1=CC(=CC=N1)C(F)(F)F
C25H16F5N5O2S
null
null
6'-[6-(3,5-difluoropyridin-2-yl)-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-4-(trifluoromethyl)-2,3'-bipyridine
null
null
null
InChI=1S/C25H22F2N2O4/c26-16-8-9-19(18(27)11-16)29-24(13-4-2-1-3-5-13)28-12-17(25(29)33)23(32)20-21(30)14-6-7-15(10-14)22(20)31/h6-9,11-15,30H,1-5,10H2
ANCVPQSMHQDQAS-UHFFFAOYSA-N
OC1=C(C(=O)C2=CN=C(C3CCCCC3)N(C2=O)C2=C(F)C=C(F)C=C2)C(=O)C2CC1C=C2
C25H22F2N2O4
null
null
2-cyclohexyl-3-(2,4-difluorophenyl)-5-{2-hydroxy-4-oxobicyclo[3.2.1]octa-2,6-diene-3-carbonyl}-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C28H37NO5S2/c1-28(2,3)35-26-23(18-19-10-8-9-11-19)29(36(32,33)22-12-6-5-7-13-22)25(24(26)27(30)31)20-14-16-21(34-4)17-15-20/h5-7,12-17,19,23-26H,8-11,18H2,1-4H3,(H,30,31)/t23-,24+,25+,26-/m1/s1
ANCYOVULSNBBJI-MANVZKOBSA-N
COC1=CC=C(C=C1)[C@H]1[C@@H]([C@H](SC(C)(C)C)[C@@H](CC2CCCC2)N1[S](=O)(=O)C1=CC=CC=C1)C(O)=O
C28H37NO5S2
COC1=CC=C(C=C1)C1C(C(SC(C)(C)C)C(CC2CCCC2)N1S(=O)(=O)C1=CC=CC=C1)C(O)=O
null
(2R,3R,4S,5R)-1-(benzenesulfonyl)-4-(tert-butylsulfanyl)-5-(cyclopentylmethyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C15H14F2N2O2/c1-10-8-18-9-11(2)14(10)7-15(16,17)12-4-3-5-13(6-12)19(20)21/h3-6,8-9H,7H2,1-2H3
ANDAZLLEJKYEIB-UHFFFAOYSA-N
CC1=CN=CC(C)=C1CC(F)(F)C1=CC(=CC=C1)[N](=O)=O
C15H14F2N2O2
null
null
4-[2,2-difluoro-2-(3-nitrophenyl)ethyl]-3,5-dimethylpyridine
null
null
null
InChI=1S/C28H28ClNO6/c1-32-23-15-19(6-7-20-16-24(33-2)28(36-5)25(17-20)34-3)14-22(27(23)35-4)30-26(31)13-10-18-8-11-21(29)12-9-18/h6-17H,1-5H3,(H,30,31)/b7-6-,13-10+
ANDBPDYYYXMOED-MZAZUOCOSA-N
COC1=CC(\C=C/C2=CC(OC)=C(OC)C(OC)=C2)=CC(NC(=O)\C=C\C2=CC=C(Cl)C=C2)=C1OC
C28H28ClNO6
null
null
(2E)-3-(4-chlorophenyl)-N-{2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl}prop-2-enamide
null
null
null
InChI=1S/C15H20N2O5S/c1-10-11(8-9-16-23(21)15(2,3)4)13(17(19)20)7-6-12(10)14(18)22-5/h6-7,9H,8H2,1-5H3
ANDKDOBEUHELHC-UHFFFAOYSA-N
COC(=O)C1=C(C)C(CC=N[S](=O)C(C)(C)C)=C(C=C1)[N](=O)=O
C15H20N2O5S
COC(=O)C1=C(C)C(CC=NS(=O)C(C)(C)C)=C(C=C1)N(=O)=O
null
methyl 2-methyl-3-{2-[(2-methylpropane-2-sulfinyl)imino]ethyl}-4-nitrobenzoate
null
null
null
InChI=1S/C24H21Cl2F2N5O/c1-29-24-32-31-23(34-24)20-21(14-10-11-17(27)16(26)12-14)33(18-9-5-8-15(25)19(18)28)22(30-20)13-6-3-2-4-7-13/h5,8-13H,2-4,6-7H2,1H3,(H,29,32)
ANDKHKGFXJCTPB-UHFFFAOYSA-N
CNC1=NN=C(O1)C2=C(N(C(=N2)C3CCCCC3)C4=C(C(=CC=C4)Cl)F)C5=CC(=C(C=C5)F)Cl
C24H21Cl2F2N5O
CNC1=NN=C(O1)C2=C(N(C(=N2)C3CCCCC3)C4=C(C(=CC=C4)Cl)F)C5=CC(=C(C=C5)F)Cl
5-[1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazol-4-yl]-N-methyl-1,3,4-oxadiazol-2-amine
5-[1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-cyclohexyl-1H-imidazol-4-yl]-N-methyl-1,3,4-oxadiazol-2-amine
null
{"ca":1,"jp":1}
null
InChI=1S/C18H21N7O3S2/c1-4-29-17-16(19-23-30-17)28-20-15(12-8-9-12)27-10-13-11(2)6-5-7-14(13)25-18(26)24(3)21-22-25/h5-7,12H,4,8-10H2,1-3H3
ANDLBHLTEINSRV-UHFFFAOYSA-N
CCSC1=C(ON=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C2CC2)N=NS1
C18H21N7O3S2
null
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-{[5-(ethylsulfanyl)-1,2,3-thiadiazol-4-yl]oxy}cyclopropanecarboximidate
null
null
null
InChI=1S/C20H14FN/c1-13-7-9-16-18-12-15(21)8-10-17(18)20(22-19(16)11-13)14-5-3-2-4-6-14/h2-12H,1H3
ANDMMJVOISAEJQ-UHFFFAOYSA-N
CC1=CC2=NC(C3=CC=CC=C3)=C3C=CC(F)=CC3=C2C=C1
C20H14FN
null
null
9-fluoro-3-methyl-6-phenylphenanthridine
null
null
null
InChI=1S/C23H28ClFN2O4S/c1-5-23(3)14-22(28)27(10-11-31-4)21-9-7-17(13-18(21)23)26-32(29,30)15(2)16-6-8-19(24)20(25)12-16/h6-9,12-13,15,26H,5,10-11,14H2,1-4H3
ANDRSNFYNCTALC-UHFFFAOYSA-N
CCC1(C)CC(=O)N(CCOC)C2=CC=C(N[S](=O)(=O)C(C)C3=CC(F)=C(Cl)C=C3)C=C12
C23H28ClFN2O4S
null
null
1-(4-chloro-3-fluorophenyl)-N-[4-ethyl-1-(2-methoxyethyl)-4-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]ethane-1-sulfonamide
null
null
null
InChI=1S/C49H76N14O14/c1-24(2)19-31(50)41(69)62-39(27(6)64)46(74)57-32(15-16-37(66)67)42(70)59-34(20-28-11-13-30(65)14-12-28)43(71)56-26(5)40(68)58-33(9-7-17-54-49(51)52)47(75)63-18-8-10-36(63)45(73)60-35(21-29-22-53-23-55-29)44(72)61-38(25(3)4)48(76)77/h11-14,22-27,31-36,38-39,64-65H,7-10,15-21,50H2,1-6H3,(H,53,55)(H,...
ANDSMYPSQGRQSK-BVTWZCIOSA-N
CC(C)C[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](C(C)C)C(O)=O
C49H76N14O14
null
null
(4S)-4-[(2S,3R)-2-[(2S)-2-amino-4-methylpentanamido]-3-hydroxybutanamido]-4-{[(1S)-1-{[(1S)-1-{[(2S)-5-carbamimidamido-1-[(2S)-2-{[(1S)-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl}ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}butanoi...
null
null
null
InChI=1S/C20H17ClF9N5/c1-3-4-11(32-17-33-15(21)14(16(31)34-17)20(28,29)30)13-7-9-10(19(25,26)27)5-8(18(22,23)24)6-12(9)35(13)2/h5-7,11H,3-4H2,1-2H3,(H3,31,32,33,34)
ANDVJLUBMYUICW-UHFFFAOYSA-N
CCCC(NC1=NC(N)=C(C(Cl)=N1)C(F)(F)F)C1=CC2=C(C=C(C=C2N1C)C(F)(F)F)C(F)(F)F
C20H17ClF9N5
CCCC(NC1=NC(N)=C(C(Cl)=N1)C(F)(F)F)C1=CC2=C(C=C(C=C2N1C)C(F)(F)F)C(F)(F)F
null
6-chloro-N2-{1-[1-methyl-4,6-bis(trifluoromethyl)-1H-indol-2-yl]butyl}-5-(trifluoromethyl)pyrimidine-2,4-diamine
null
null
null
InChI=1S/C27H22N4O5S/c32-21-14-23(30-7-10-34-11-8-30)36-24-19(15-37-25(21)24)16-5-6-22-20(13-16)31(9-12-35-22)26-17-3-1-2-4-18(17)27(33)29-28-26/h1-6,13-15H,7-12H2,(H,29,33)
ANDYZDIDBICYSJ-UHFFFAOYSA-N
O=C1NN=C(N2CCOC3=CC=C(C=C23)C2=CSC3=C2OC(=CC3=O)N2CCOCC2)C2=CC=CC=C12
C27H22N4O5S
null
null
4-{6-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]-3,4-dihydro-2H-1,4-benzoxazin-4-yl}-1,2-dihydrophthalazin-1-one
null
null
null
InChI=1S/C24H25F3N2O4S/c1-6-12-29-22(30)20(21(16(7-2)28-29)33-23(31)32-5)19-17(34-24(25,26)27)11-10-15-13(3)8-9-14(4)18(15)19/h8-11H,6-7,12H2,1-5H3
ANDZXRIVPSTQHB-UHFFFAOYSA-N
CCCN1N=C(CC)C(OC(=O)OC)=C(C1=O)C1=C(SC(F)(F)F)C=CC2=C1C(C)=CC=C2C
C24H25F3N2O4S
null
null
5-{5,8-dimethyl-2-[(trifluoromethyl)sulfanyl]naphthalen-1-yl}-3-ethyl-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C18H22N2O.C16H36N/c1-17(2,3)14-8-12(7-13(10-19)11-20)9-15(16(14)21)18(4,5)6;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h7-9,21H,1-6H3;5-16H2,1-4H3/q;+1/p-1
ANEANZXFOGXIHH-UHFFFAOYSA-M
CCCC[N+](CCCC)(CCCC)CCCC.CC(C)(C)C1=CC(C=C(C#N)C#N)=CC(=C1[O-])C(C)(C)C
C34H57N3O
null
null
tetrabutylazanium 2,6-di-tert-butyl-4-(2,2-dicyanoeth-1-en-1-yl)benzen-1-olate
null
null
null
InChI=1S/C46H77N11O12/c1-24(2)20-32(52-36(60)23-50-40(62)30(48)16-12-13-19-47)43(65)55-34(22-29-14-10-9-11-15-29)42(64)51-27(7)39(61)57-38(28(8)58)45(67)53-31(17-18-35(49)59)41(63)54-33(21-25(3)4)44(66)56-37(26(5)6)46(68)69/h9-11,14-15,24-28,30-34,37-38,58H,12-13,16-23,47-48H2,1-8H3,(H2,49,59)(H,50,62)(H,51,64)(H,52,60...
ANEDZCBXJOQVOO-YKCXQBCPSA-N
CC(C)C[C@H](NC(=O)CNC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(O)=O
C46H77N11O12
null
null
(2S)-2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2,6-diaminohexanamido]acetamido}-4-methylpentanamido]-3-phenylpropanamido]propanamido]-3-hydroxybutanamido]butanamido]-4-methylpentanamido]-3-methylbutanoic acid
null
null
null
InChI=1S/C37H27F3N2O2S/c38-37(39,40)36(31-22-12-4-13-23-31,44-34(45)43-32-24-14-5-15-25-32)33-26-42(27-41-33)35(28-16-6-1-7-17-28,29-18-8-2-9-19-29)30-20-10-3-11-21-30/h1-27H
ANEJNAWAIZVIGJ-UHFFFAOYSA-N
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=C(N=C4)C(C5=CC=CC=C5)(C(F)(F)F)OC(=S)OC6=CC=CC=C6
C37H27F3N2O2S
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=C(N=C4)C(C5=CC=CC=C5)(C(F)(F)F)OC(=S)OC6=CC=CC=C6
phenoxy-[2,2,2-trifluoro-1-phenyl-1-(1-tritylimidazol-4-yl)ethoxy]methanethione
phenoxy({2,2,2-trifluoro-1-phenyl-1-[1-(triphenylmethyl)-1H-imidazol-4-yl]ethoxy})methanethione
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0001197","CHEMONTID:0002311","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0004524","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C8H5N5O3/c1-2-3-13-8(16)12-4-9-5(7(14)15)6(12)10-11-13/h1,4H,3H2,(H,14,15)
ANESUTZTIDGLFL-UHFFFAOYSA-N
C#CCN1C(=O)N2C=NC(=C2N=N1)C(=O)O
C8H5N5O3
C#CCN1C(=O)N2C=NC(=C2N=N1)C(=O)O
4-oxo-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid
4-oxo-3-(prop-2-yn-1-yl)-3H,4H-imidazo[4,3-d][1,2,3,5]tetrazine-8-carboxylic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002529","CHEMONTID:0000092","CHEMONTID:0002311","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0004478","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Imidazotetrazine...
{"jp":1,"wo":1,"ep":1,"ca":1,"us":2}
null
InChI=1S/C13H10ClF2N5O3S/c1-2-25(22,21-6-17)9-3-8(14)5-18-12(9)23-10-4-11(20-7-19-10)24-13(15)16/h3-5,7,13H,2H2,1H3
ANEZZWZTOCDFQX-UHFFFAOYSA-N
CC[S](=O)(=NC#N)C1=C(OC2=NC=NC(OC(F)F)=C2)N=CC(Cl)=C1
C13H10ClF2N5O3S
null
null
[(5-chloro-2-{[6-(difluoromethoxy)pyrimidin-4-yl]oxy}pyridin-3-yl)(ethyl)oxo-λ⁶-sulfanylidene](cyano)amine
null
null
null
InChI=1S/C25H19Cl2F2N3O/c1-14-11-20(28)23(21(29)12-14)25-30-15(2)24(31-32(25)22(33)13-26)18-5-3-16(4-6-18)17-7-9-19(27)10-8-17/h3-12,15H,13H2,1-2H3
ANFAUQQSKCRTMQ-UHFFFAOYSA-N
CC1N=C(N(N=C1C1=CC=C(C=C1)C1=CC=C(Cl)C=C1)C(=O)CCl)C1=C(F)C=C(C)C=C1F
C25H19Cl2F2N3O
null
null
2-chloro-1-(6-{4'-chloro-[1,1'-biphenyl]-4-yl}-3-(2,6-difluoro-4-methylphenyl)-5-methyl-2,5-dihydro-1,2,4-triazin-2-yl)ethan-1-one
null
null
null
InChI=1S/C16H27N6O9P/c17-1-3-28-5-6-29-4-2-18-14-11-15(20-8-19-14)22(9-21-11)16-13(24)12(23)10(31-16)7-30-32(25,26)27/h8-10,12-13,16,23-24H,1-7,17H2,(H,18,19,20)(H2,25,26,27)/t10-,12-,13-,16-/m1/s1
ANFBLFDQNVADRI-XNIJJKJLSA-N
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NCCOCCOCCN
C16H27N6O9P
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)NCCOCCOCCN
[(2R,3S,4R,5R)-5-[6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
{[(2R,3S,4R,5R)-5-[6-({2-[2-(2-aminoethoxy)ethoxy]ethyl}amino)-9H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
{"alternativeParents":["CHEMONTID:0002259","CHEMONTID:0003454","CHEMONTID:0002203","CHEMONTID:0001541","CHEMONTID:0001262","CHEMONTID:0003458","CHEMONTID:0002311","CHEMONTID:0003886","CHEMONTID:0001967","CHEMONTID:0004144","CHEMONTID:0001661","CHEMONTID:0002467","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:000116...
null
null
InChI=1S/C23H20ClFOS/c24-18-12-10-17(11-13-18)23(26,16-27-19-6-2-1-3-7-19)22(14-15-22)20-8-4-5-9-21(20)25/h1-13,26H,14-16H2
ANFDRGKVFYKIID-UHFFFAOYSA-N
OC(CSC1=CC=CC=C1)(C1=CC=C(Cl)C=C1)C1(CC1)C1=C(F)C=CC=C1
C23H20ClFOS
null
null
1-(4-chlorophenyl)-1-[1-(2-fluorophenyl)cyclopropyl]-2-(phenylsulfanyl)ethan-1-ol
null
null
null
InChI=1S/C21H19F8NO3/c1-4-32-17(31)18(2,3)33-13-7-5-6-12(8-13)9-19(23,24)16-14(10-30-11-15(16)22)20(25,26)21(27,28)29/h5-8,10-11H,4,9H2,1-3H3
ANFGTLARRJURKA-UHFFFAOYSA-N
CCOC(=O)C(C)(C)OC1=CC=CC(CC(F)(F)C2=C(F)C=NC=C2C(F)(F)C(F)(F)F)=C1
C21H19F8NO3
null
null
ethyl 2-(3-{2,2-difluoro-2-[3-fluoro-5-(1,1,2,2,2-pentafluoroethyl)pyridin-4-yl]ethyl}phenoxy)-2-methylpropanoate
null
null
null
InChI=1S/C17H12ClFO2/c1-20-14-9-7-12(19)10-16(14)21-15-8-6-11-4-2-3-5-13(11)17(15)18/h2-10H,1H3
ANFIIQKOSSXMHA-UHFFFAOYSA-N
COC1=C(OC2=C(Cl)C3=C(C=CC=C3)C=C2)C=C(F)C=C1
C17H12ClFO2
null
null
1-chloro-2-(5-fluoro-2-methoxyphenoxy)naphthalene
null
null
null
InChI=1S/C14H15NO3/c15-13(16)8-3-1-4-9-11(8)14(7-17-9)6-2-5-10-12(14)18-10/h1,3-4,10,12H,2,5-7H2,(H2,15,16)/t10-,12-,14-/m0/s1
ANFKNHZOTWVSMG-VQSXYIRPSA-N
[H][C@]12CCC[C@@]3(COC4=CC=CC(C(N)=O)=C34)[C@@]1([H])O2
C14H15NO3
null
null
(1'R,3R,6'S)-2H-7'-oxaspiro[1-benzofuran-3,2'-bicyclo[4.1.0]heptane]-4-carboxamide
null
null
null
InChI=1S/C21H26O5/c1-12-5-6-16-13(2)20(26-14(3)22)19(24)10-21(16,4)17(12)9-18(23)15-7-8-25-11-15/h7-8,11,16-17,19-20,24H,1-2,5-6,9-10H2,3-4H3/t16-,17-,19-,20+,21-/m1/s1
ANFKYIPIGTUHKD-YCXYWVQESA-N
[H][C@]12CCC(=C)[C@@H](CC(=O)C3=COC=C3)[C@]1(C)C[C@@H](O)[C@@H](OC(C)=O)C2=C
C21H26O5
CC(=O)OC1C(CC2(C(C1=C)CCC(=C)C2CC(=O)C3=COC=C3)C)O
[(2S,3R,4aS,5R,8aS)-5-[2-(furan-3-yl)-2-oxoethyl]-3-hydroxy-4a-methyl-1,6-dimethylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
(2S,3R,4aS,5R,8aS)-5-[2-(furan-3-yl)-2-oxoethyl]-3-hydroxy-4a-methyl-1,6-dimethylidene-decahydronaphthalen-2-yl acetate
{"alternativeParents":["CHEMONTID:0003671","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0001661","CHEMONTID:0001292","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001757","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C14H17N5O2/c1-21-12-3-2-10-13(18-12)11(4-5-16-10)17-14(20)19-8-6-15-7-9-19/h2-5,15H,6-9H2,1H3,(H,16,17,20)
ANFNPFQIWNAYPA-UHFFFAOYSA-N
COC1=NC2=C(C=C1)N=CC=C2NC(=O)N1CCNCC1
C14H17N5O2
COC1=NC2=C(C=C1)N=CC=C2NC(=O)N1CCNCC1
N-(6-methoxy-1,5-naphthyridin-4-yl)piperazine-1-carboxamide
N-(6-methoxy-1,5-naphthyridin-4-yl)piperazine-1-carboxamide
{"alternativeParents":["CHEMONTID:0002316","CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001857","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"ep":1,"jp":1,"us":1}
null
InChI=1S/C12H23O2PS2.C6H13N/c16-15(17,13-11-7-3-1-4-8-11)14-12-9-5-2-6-10-12;7-6-4-2-1-3-5-6/h11-12H,1-10H2,(H,16,17);6H,1-5,7H2
ANFPXSAUETZOJX-UHFFFAOYSA-N
NC1CCCCC1.S[P](=S)(OC1CCCCC1)OC1CCCCC1
C18H36NO2PS2
null
null
O,O-dicyclohexyl sulfanylphosphonothioate; cyclohexanamine
null
null
null
InChI=1S/C25H28Cl2N2O3/c1-3-20-21(4-2)29-22(24(17-7-8-17)25(20)32-23(30)9-10-28)6-5-11-31-15-16-12-18(26)14-19(27)13-16/h12-14,17H,3-9,11,15H2,1-2H3
ANFRMXPZKPNIPX-UHFFFAOYSA-N
CCC1=NC(CCCOCC2=CC(Cl)=CC(Cl)=C2)=C(C2CC2)C(OC(=O)CC#N)=C1CC
C25H28Cl2N2O3
null
null
3-cyclopropyl-2-{3-[(3,5-dichlorophenyl)methoxy]propyl}-5,6-diethylpyridin-4-yl 2-cyanoacetate
null
null
null
InChI=1S/C27H29ClN4O5S2/c1-29-16-18-13-19(37-2)10-12-23(18)32-24(15-26(31-32)38(3)34)27(33)30-22-11-9-17(14-21(22)28)20-7-5-6-8-25(20)39(4,35)36/h5-14,24,29H,15-16H2,1-4H3,(H,30,33)
ANFRUFXLYFIHJF-UHFFFAOYSA-N
CNCC1=C(C=CC(OC)=C1)N1N=C(CC1C(=O)NC1=C(Cl)C=C(C=C1)C1=C(C=CC=C1)[S](C)(=O)=O)[S](C)=O
C27H29ClN4O5S2
CNCC1=C(C=CC(OC)=C1)N1N=C(CC1C(=O)NC1=C(Cl)C=C(C=C1)C1=C(C=CC=C1)S(C)(=O)=O)S(C)=O
null
N-{3-chloro-2'-methanesulfonyl-[1,1'-biphenyl]-4-yl}-3-methanesulfinyl-1-{4-methoxy-2-[(methylamino)methyl]phenyl}-4,5-dihydro-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C23H25Br2NS2/c1-17-7-6-8-19(15-17)26-22(28-23(2)12-4-3-5-13-23)11-14-27-21-10-9-18(24)16-20(21)25/h6-11,14-16H,3-5,12-13H2,1-2H3/b14-11+,26-22?
ANFSFKREUZVHDF-QRURMEMQSA-N
CC1=CC=CC(=C1)N=C(SC1(C)CCCCC1)\C=C\SC1=C(Br)C=C(Br)C=C1
C23H25Br2NS2
null
null
(2E)-3-[(2,4-dibromophenyl)sulfanyl]-1-[(1-methylcyclohexyl)sulfanyl]-N-(3-methylphenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C12H10ClNO4S/c13-11-3-1-2-8-4-5-9(6-10(8)11)19(17,18)14-7-12(15)16/h1-6,14H,7H2,(H,15,16)
ANFTXJSFMWJGHH-UHFFFAOYSA-N
OC(=O)CN[S](=O)(=O)C1=CC2=C(C=CC=C2Cl)C=C1
C12H10ClNO4S
null
null
2-(8-chloronaphthalene-2-sulfonamido)acetic acid
null
null
null
InChI=1S/C20H20ClF5N8O3S/c1-10(2)12-8-33(21)29-15(12)16(37-20(24,25)26)27-28-18(36-17(22)23)38-9-13-11(3)6-5-7-14(13)34-19(35)32(4)30-31-34/h5-8,10,17H,9H2,1-4H3
ANFWNLQJESZNSZ-UHFFFAOYSA-N
CC(C)C1=CN(Cl)N=C1C(OC(F)(F)F)=NN=C(OC(F)F)SCC1=C(C=CC=C1C)N1N=NN(C)C1=O
C20H20ClF5N8O3S
null
null
1-{2-[({[({[1-chloro-4-(propan-2-yl)-1H-pyrazol-3-yl](trifluoromethoxy)methylidene}amino)imino](difluoromethoxy)methyl}sulfanyl)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H13BrF5N9O3S/c1-8-4-3-5-10(31-15(32)29(2)27-28-31)9(8)7-35-14(34-16(20,21)22)25-24-13(33-12(18)19)30-6-11(17)23-26-30/h3-6,12H,7H2,1-2H3
ANFZCAILKXNNAW-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC(OC(F)(F)F)=NN=C(OC(F)F)N2C=C(Br)N=N2)C(C)=CC=C1
C16H13BrF5N9O3S
null
null
difluoromethyl 4-bromo-N-[({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)(trifluoromethoxy)methylidene]-1H-1,2,3-triazole-1-carbohydrazonate
null
null
null
InChI=1S/C23H20N4O3/c1-4-17-21(30-23(29)15-8-6-5-7-9-15)18(22(28)27(3)26-17)16-11-10-14(2)19-20(16)25-13-12-24-19/h5-13H,4H2,1-3H3
ANGDAMWKZLONHS-UHFFFAOYSA-N
CCC1=NN(C)C(=O)C(=C1OC(=O)C1=CC=CC=C1)C1=CC=C(C)C2=C1N=CC=N2
C23H20N4O3
null
null
3-ethyl-1-methyl-5-(8-methylquinoxalin-5-yl)-6-oxo-1,6-dihydropyridazin-4-yl benzoate
null
null
null
InChI=1S/C19H24N4O8S/c1-30-18(26)7-8-21-10-16-22(14(19(21)27)9-15(20)24)17(25)11-31-23(16)32(28,29)12-13-5-3-2-4-6-13/h2-6,14,16H,7-12H2,1H3,(H2,20,24)
ANGDFTYUAJLIFP-UHFFFAOYSA-N
COC(=O)CCN1CC2N(OCC(=O)N2C(CC(N)=O)C1=O)[S](=O)(=O)CC1=CC=CC=C1
C19H24N4O8S
null
null
methyl 3-[6-(carbamoylmethyl)-4,7-dioxo-1-phenylmethanesulfonyl-octahydropyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanoate
null
null
null
InChI=1S/C23H23F4N3O2S/c1-5-19(33)28-17-8-6-7-16(24)15(17)12-32-18-10-9-14(11-13(18)2)21-20(23(25,26)27)22(31-4)30(3)29-21/h6-11H,5,12H2,1-4H3,(H,28,33)
BANWSJHZDGRQHY-UHFFFAOYSA-N
CCC(=S)NC1=C(COC2=C(C)C=C(C=C2)C2=NN(C)C(OC)=C2C(F)(F)F)C(F)=CC=C1
C23H23F4N3O2S
null
null
N-[3-fluoro-2-({4-[5-methoxy-1-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]-2-methylphenoxy}methyl)phenyl]propanethioamide
null
null
null
InChI=1S/C15H14F2N4S/c1-3-21-15(22-2)14(20-7-6-18-9-20)13(19-21)11-5-4-10(16)8-12(11)17/h4-9H,3H2,1-2H3
BANZSFYRNMDUIQ-UHFFFAOYSA-N
CCN1N=C(C(N2C=CN=C2)=C1SC)C1=C(F)C=C(F)C=C1
C15H14F2N4S
CCN1N=C(C(N2C=CN=C2)=C1SC)C1=C(F)C=C(F)C=C1
3-(2,4-difluorophenyl)-1-ethyl-4-imidazol-1-yl-5-methylsulfanylpyrazole
3-(2,4-difluorophenyl)-1-ethyl-4-(1H-imidazol-1-yl)-5-(methylsulfanyl)-1H-pyrazole
{"alternativeParents":["CHEMONTID:0001100","CHEMONTID:0003863","CHEMONTID:0002311","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002019","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"ep":1,"us":1}
null
InChI=1S/C34H45N3O6S/c1-5-26(4)32(36-34(40)43-24-28-17-11-7-12-18-28)33(39)35-30(21-27-15-9-6-10-16-27)31(38)23-37(22-25(2)3)44(41,42)29-19-13-8-14-20-29/h6-20,25-26,30-32,38H,5,21-24H2,1-4H3,(H,35,39)(H,36,40)/t26-,30-,31+,32-/m0/s1
BAOBNEIZYJPWOP-IADIPZDUSA-N
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(CC(C)C)S(=O)(=O)C2=CC=CC=C2)O)NC(=O)OCC3=CC=CC=C3
C34H45N3O6S
CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC(C)C)S(=O)(=O)C2=CC=CC=C2)O)NC(=O)OCC3=CC=CC=C3
benzyl N-[(2S,3S)-1-[[(2S,3R)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
benzyl N-[(1S,2S)-1-{[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)benzenesulfonamido]-1-phenylbutan-2-yl]carbamoyl}-2-methylbutyl]carbamate
{"alternativeParents":["CHEMONTID:0002309","CHEMONTID:0000014","CHEMONTID:0000188","CHEMONTID:0000031","CHEMONTID:0001097","CHEMONTID:0004233","CHEMONTID:0001585","CHEMONTID:0001096","CHEMONTID:0001162","CHEMONTID:0003137","CHEMONTID:0001663","CHEMONTID:0001661","CHEMONTID:0001831","CHEMONTID:0003940","CHEMONTID:000027...
{"ep":3,"us":12}
null
InChI=1S/C15H16Cl3NO2/c1-9(2)19-13(20)14(18)11(7-16)8-21-15(14,19)10-3-5-12(17)6-4-10/h3-6,9,11H,7-8H2,1-2H3/t11-,14-,15+/m0/s1
BAOGPKYVUWVFKJ-DWJHFUFGSA-N
CC(C)N1C(=O)[C@@]2(Cl)[C@@H](CCl)CO[C@@]12C1=CC=C(Cl)C=C1
C15H16Cl3NO2
null
null
(1R,4R,5R)-5-chloro-4-(chloromethyl)-1-(4-chlorophenyl)-7-(propan-2-yl)-2-oxa-7-azabicyclo[3.2.0]heptan-6-one
null
null
null
InChI=1S/C20H28O3S/c1-7-12-13(8-2)17(24-14(12)9-3)15-16(21)11(5)18(22)20(6,10-4)19(15)23/h11,23H,7-10H2,1-6H3
BAOIOHIUUXBHKO-UHFFFAOYSA-N
CCC1=C(CC)C(CC)=C(S1)C1=C(O)C(C)(CC)C(=O)C(C)C1=O
C20H28O3S
null
null
6-ethyl-5-hydroxy-2,6-dimethyl-4-(3,4,5-triethylthiophen-2-yl)cyclohex-4-ene-1,3-dione
null
null
null
InChI=1S/C21H20ClFN6O3/c1-13(2)32-18-9-5-7-16(29-21(30)27(3)25-26-29)14(18)12-31-19-10-11-28(24-19)17-8-4-6-15(23)20(17)22/h4-11,13H,12H2,1-3H3
BAOISBAJWCBDJL-UHFFFAOYSA-N
CC(C)OC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NN(C=C1)C1=C(Cl)C(F)=CC=C1
C21H20ClFN6O3
null
null
1-[2-({[1-(2-chloro-3-fluorophenyl)-1H-pyrazol-3-yl]oxy}methyl)-3-(propan-2-yloxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H30O3SSi2/c1-15-10-12-16(13-11-15)21(18,19)20-14-8-9-17(22(2,3)4)23(5,6)7/h9-13H,8,14H2,1-7H3
BAOJYSBUHLAIQL-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)OCCC=C([Si](C)(C)C)[Si](C)(C)C
C17H30O3SSi2
null
null
4,4-bis(trimethylsilyl)but-3-en-1-yl 4-methylbenzene-1-sulfonate
null
null
null
InChI=1S/C64H44N2/c1-4-15-45(16-5-1)47-27-29-48(30-28-47)52-21-14-22-56(42-52)65(57-38-33-49-31-32-53(41-54(49)43-57)46-17-6-2-7-18-46)55-36-34-51(35-37-55)59-40-39-58(44-62(59)50-19-8-3-9-20-50)66-63-25-12-10-23-60(63)61-24-11-13-26-64(61)66/h1-44H
BAOXFKQTZHIMPB-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=CC(=C1)N(C1=CC=C(C=C1)C1=C(C=C(C=C1)N1C2=CC=CC=C2C2=CC=CC=C12)C1=CC=CC=C1)C1=CC2=C(C=C1)C=CC(=C2)C1=CC=CC=C1
C64H44N2
C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=CC(=C1)N(C1=CC=C(C=C1)C1=C(C=C(C=C1)N1C2=CC=CC=C2C2=CC=CC=C12)C1=CC=CC=C1)C1=CC2=C(C=C1)C=CC(=C2)C1=CC=CC=C1
null
N-{4-[5-(9H-carbazol-9-yl)-[1,1'-biphenyl]-2-yl]phenyl}-4'-phenyl-N-(7-phenylnaphthalen-2-yl)-[1,1'-biphenyl]-3-amine
null
null
null
InChI=1S/C31H38O4/c1-7-9-13-28(30(32)33-8-2)35-29-21-24(23-12-10-11-22(3)20-23)14-19-27(29)34-26-17-15-25(16-18-26)31(4,5)6/h10-12,14-21,28H,7-9,13H2,1-6H3
BAOZXGOEVZKEPN-UHFFFAOYSA-N
CCCCC(C(=O)OCC)OC1=C(C=CC(=C1)C2=CC=CC(=C2)C)OC3=CC=C(C=C3)C(C)(C)C
C31H38O4
CCCCC(C(=O)OCC)OC1=C(C=CC(=C1)C2=CC=CC(=C2)C)OC3=CC=C(C=C3)C(C)(C)C
ethyl 2-[2-(4-tert-butylphenoxy)-5-(3-methylphenyl)phenoxy]hexanoate
ethyl 2-{[4-(4-tert-butylphenoxy)-3'-methyl-[1,1'-biphenyl]-3-yl]oxy}hexanoate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000041","CHEMONTID:0000417","CHEMONTID:0002463","CHEMONTID:0002811","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0001091","CHEMONTID:0000324","CHEMONTID:0000128","CHEMONTID:0001540","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:000...
{"us":2}
null
InChI=1S/C24H20ClN7O2/c1-15(29-24(33)21-23(25)28-12-11-27-21)22(34-2)19-9-8-17(20(14-26)30-19)18-10-13-32(31-18)16-6-4-3-5-7-16/h3-13,15,22H,1-2H3,(H,29,33)
BAPALOLTGSEGJN-UHFFFAOYSA-N
COC(C(C)NC(=O)C1=NC=CN=C1Cl)C1=NC(C#N)=C(C=C1)C1=NN(C=C1)C1=CC=CC=C1
C24H20ClN7O2
null
null
3-chloro-N-{1-[6-cyano-5-(1-phenyl-1H-pyrazol-3-yl)pyridin-2-yl]-1-methoxypropan-2-yl}pyrazine-2-carboxamide
null
null
null
InChI=1S/C41H60ClN5O4/c1-6-44(7-2)29-34(25-30-13-9-8-10-14-30)45-21-23-46(24-22-45)39(49)36(26-31-17-19-33(42)20-18-31)43-38(48)27-37-35-16-12-11-15-32(35)28-47(37)40(50)51-41(3,4)5/h11-12,15-20,30,34,36-37H,6-10,13-14,21-29H2,1-5H3,(H,43,48)/t34?,36-,37?/m1/s1
BAPCTEDSIZTWPO-DXRUXRSOSA-N
CCN(CC)CC(CC1CCCCC1)N1CCN(CC1)C(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)CC1N(CC2=CC=CC=C12)C(=O)OC(C)(C)C
C41H60ClN5O4
CCN(CC)CC(CC1CCCCC1)N1CCN(CC1)C(=O)C(CC1=CC=C(Cl)C=C1)NC(=O)CC1N(CC2=CC=CC=C12)C(=O)OC(C)(C)C
null
tert-butyl 1-({[(2R)-3-(4-chlorophenyl)-1-{4-[1-cyclohexyl-3-(diethylamino)propan-2-yl]piperazin-1-yl}-1-oxopropan-2-yl]carbamoyl}methyl)-2,3-dihydro-1H-isoindole-2-carboxylate
null
null
null
InChI=1S/C24H23ClF4N4O5S2/c1-5-6-39-21(35)22(37-12(2)3)40-20-17(10-30-11-31-20)38-16-8-15(14(26)7-13(16)25)33-19(34)9-18(24(27,28)29)32(4)23(33)36/h7-12,22H,5-6H2,1-4H3
BAPDGWWGAXOQPW-UHFFFAOYSA-N
CCCSC(=O)C(OC(C)C)SC1=NC=NC=C1OC1=C(Cl)C=C(F)C(=C1)N1C(=O)C=C(N(C)C1=O)C(F)(F)F
C24H23ClF4N4O5S2
null
null
3-{4-chloro-2-fluoro-5-[(4-{[2-oxo-1-(propan-2-yloxy)-2-(propylsulfanyl)ethyl]sulfanyl}pyrimidin-5-yl)oxy]phenyl}-1-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
null
null
null
InChI=1S/C14H27NO3/c1-5-7-8-9-13(16)15-12(10-11(3)4)14(17)18-6-2/h11-12H,5-10H2,1-4H3,(H,15,16)/t12-/m0/s1
BAPFKEFKXRSORY-LBPRGKRZSA-N
CCCCCC(=O)N[C@@H](CC(C)C)C(=O)OCC
C14H27NO3
CCCCCC(=O)NC(CC(C)C)C(=O)OCC
ethyl (2S)-2-(hexanoylamino)-4-methylpentanoate
ethyl (2S)-2-hexanamido-4-methylpentanoate
{"alternativeparents":["CHEMONTID:0001189","CHEMONTID:0000394","CHEMONTID:0000324","CHEMONTID:0001096","CHEMONTID:0001663","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0000265","directparent":"CHEMONTID:0004329","intermediate...
{"jp":1,"us":1}
null
InChI=1S/C13H25N.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-2;/h9-12,14H,3-8,13H2,1-2H3;1H/b10-9+,12-11+;
BAPJWRRXUPIZJW-HUXVBFKTSA-N
Cl.CCCCCCC\C=C\C=C\CNC
C13H26ClN
CCCCCCCC=CC=CCNC.Cl
(2E,4E)-N-methyldodeca-2,4-dien-1-amine;hydrochloride
[(2E,4E)-dodeca-2,4-dien-1-yl](methyl)amine hydrochloride
{"alternativeparents":["CHEMONTID:0003921","CHEMONTID:0004150"],"class":"CHEMONTID:0000278","directparent":"CHEMONTID:0002228","intermediatenodes":["CHEMONTID:0002451"],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0002449","substituents":["Secondary aliphatic am...
{"wo":1}
null
InChI=1S/C60H38N2OS/c1-2-13-39(14-3-1)40-25-30-43(31-26-40)61(45-34-35-49-48-17-6-10-23-57(48)63-58(49)38-45)44-32-27-41(28-33-44)42-29-36-56-53(37-42)47-16-5-9-22-55(47)62(56)54-21-8-4-15-46(54)51-19-12-20-52-50-18-7-11-24-59(50)64-60(51)52/h1-38H
BAPKXYVQVHILCZ-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=C2N(C3=CC=CC=C3C2=C1)C1=C(C=CC=C1)C1=C2SC3=CC=CC=C3C2=CC=C1
C60H38N2OS
O1C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=C2N(C3=CC=CC=C3C2=C1)C1=C(C=CC=C1)C1=C2SC3=CC=CC=C3C2=CC=C1
null
N-{[1,1'-biphenyl]-4-yl}-N-{4-[9-(2-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}phenyl)-9H-carbazol-3-yl]phenyl}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-amine
null
null
null
InChI=1S/C21H17ClN6O2S2/c1-12-16(17(22)28(27-12)14-6-4-3-5-7-14)19-25-26-21(32-19)24-20(31)23-18(29)13-8-10-15(30-2)11-9-13/h3-11H,1-2H3,(H2,23,24,26,29,31)
BAPLRWJKPHSMHD-UHFFFAOYSA-N
COC1=CC=C(C=C1)C(=O)NC(=S)NC1=NN=C(S1)C1=C(Cl)N(N=C1C)C1=CC=CC=C1
C21H17ClN6O2S2
null
null
3-[5-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-1,3,4-thiadiazol-2-yl]-1-(4-methoxybenzoyl)thiourea
null
null
null
InChI=1S/C38H54N2O3/c1-7-9-10-11-12-13-17-28-40-36-33(38(42,35(43-6)37(40)41)32-24-15-14-16-25-32)26-27-34(39-36)31(22-18-20-29(3)4)23-19-21-30(5)8-2/h10-17,24-31,35,42H,7-9,18-23H2,1-6H3
BAPPYUILLAJXPL-UHFFFAOYSA-N
CCCC=CC=CC=CN1C(=O)C(OC)C(O)(C2=CC=CC=C2)C2=CC=C(N=C12)C(CCCC(C)C)CCCC(C)CC
C38H54N2O3
null
null
7-(2,10-dimethyldodecan-6-yl)-4-hydroxy-3-methoxy-1-(nona-1,3,5-trien-1-yl)-4-phenyl-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one
null
null
null
InChI=1S/C13H7BrCl2F3N3O2S2/c1-4-8(13(17,18)19)9(14)12(25)22(21-4)10-5(15)2-6(16)11(20-10)26-3-7(23)24/h2H,3H2,1H3,(H,23,24)
BAPQDBFWEOWSPK-UHFFFAOYSA-N
CC1=NN(C(=S)C(Br)=C1C(F)(F)F)C1=C(Cl)C=C(Cl)C(SCC(O)=O)=N1
C13H7BrCl2F3N3O2S2
null
null
2-({6-[5-bromo-3-methyl-6-sulfanylidene-4-(trifluoromethyl)-1,6-dihydropyridazin-1-yl]-3,5-dichloropyridin-2-yl}sulfanyl)acetic acid
null
null
null
InChI=1S/C31H39F6NOS2/c1-7-9-10-14-27(21(3)8-2)41-28(38-23-15-16-26(25(32)20-23)39-29(4,5)6)17-18-40-24-13-11-12-22(19-24)30(33,34)31(35,36)37/h11-13,15-21,27H,7-10,14H2,1-6H3/b18-17+,38-28?
BAPSGWHAWNBEAV-DIQMNXEMSA-N
CCCCCC(SC(\C=C\SC1=CC=CC(=C1)C(F)(F)C(F)(F)F)=NC1=CC(F)=C(OC(C)(C)C)C=C1)C(C)CC
C31H39F6NOS2
null
null
(2E)-N-[4-(tert-butoxy)-3-fluorophenyl]-1-[(3-methylnonan-4-yl)sulfanyl]-3-{[3-(1,1,2,2,2-pentafluoroethyl)phenyl]sulfanyl}prop-2-en-1-imine
null
null
null
InChI=1S/C16H17N3S/c1-10(2)7-14-17-9-13-15(18-14)19-16(20-13)12-6-4-5-11(3)8-12/h4-6,8-10H,7H2,1-3H3/i3D3,7D2
BAPUSCXVBYBKIX-BBWXTLFWSA-N
[2H]C([2H])([2H])C1=CC=CC(=C1)C1=NC2=NC(=NC=C2S1)C([2H])([2H])C(C)C
C16H17N3S
null
null
5-[2-methyl(1,1-²H₂)propyl]-2-[3-(²H₃)methylphenyl]-[1,3]thiazolo[4,5-d]pyrimidine
null
null
null
InChI=1S/C21H25NO5/c1-14(2)27-21(24)17(22-20(23)16-8-6-5-7-9-16)12-15-10-11-18(25-3)19(13-15)26-4/h5-11,13-14,17H,12H2,1-4H3,(H,22,23)
BAPWDJSFUZUEOX-UHFFFAOYSA-N
COC1=C(OC)C=C(CC(NC(=O)C2=CC=CC=C2)C(=O)OC(C)C)C=C1
C21H25NO5
COC1=C(OC)C=C(CC(NC(=O)C2=CC=CC=C2)C(=O)OC(C)C)C=C1
null
propan-2-yl 3-(3,4-dimethoxyphenyl)-2-(phenylformamido)propanoate
null
null
null
InChI=1S/C18H15F5N2O4/c1-26-13-8-24-16(25-9-13)29-14-7-12(19)6-11-10-28-18(23,15(11)14)27-5-3-2-4-17(20,21)22/h2,4,6-9H,3,5,10H2,1H3
BAPYDWNQUDJVRV-UHFFFAOYSA-N
COC1=CN=C(OC2=C3C(COC3(F)OCCC=CC(F)(F)F)=CC(F)=C2)N=C1
C18H15F5N2O4
null
null
2-({3,6-difluoro-3-[(5,5,5-trifluoropent-3-en-1-yl)oxy]-1,3-dihydro-2-benzofuran-4-yl}oxy)-5-methoxypyrimidine
null
null
null
InChI=1S/C18H16N2O3/c21-18(19-15-9-5-2-6-10-15)17-11-16(23-20-17)13-22-12-14-7-3-1-4-8-14/h1-11H,12-13H2,(H,19,21)
BAQABLLEFLFSBP-UHFFFAOYSA-N
O=C(NC1=CC=CC=C1)C1=NOC(COCC2=CC=CC=C2)=C1
C18H16N2O3
null
null
5-[(benzyloxy)methyl]-N-phenyl-1,2-oxazole-3-carboxamide
null
null
null
InChI=1S/C23H20Cl2F3N5O3/c24-15-4-2-1-3-14(15)18-9-16(31-36-18)17-12-35-22(29-17)13-5-7-32(8-6-13)21(34)11-33-20(25)10-19(30-33)23(26,27)28/h1-4,10,12-13,18H,5-9,11H2/t18-/m1/s1
BAQAHVYLTRVCEN-GOSISDBHSA-N
FC(F)(F)C1=NN(CC(=O)N2CCC(CC2)C2=NC(=CO2)C2=NO[C@H](C2)C2=C(Cl)C=CC=C2)C(Cl)=C1
C23H20Cl2F3N5O3
FC(F)(F)C1=NN(CC(=O)N2CCC(CC2)C2=NC(=CO2)C2=NOC(C2)C2=C(Cl)C=CC=C2)C(Cl)=C1
null
2-[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]-1-(4-{4-[(5R)-5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-oxazol-2-yl}piperidin-1-yl)ethan-1-one
null
null
null
InChI=1S/C12H9F3N4O2/c13-12(14,15)9-8(10(16)19-11(17)18-9)5-1-2-6-7(3-5)21-4-20-6/h1-3H,4H2,(H4,16,17,18,19)
BAQBJASHCGMQPX-UHFFFAOYSA-N
C1OC2=C(O1)C=C(C=C2)C3=C(N=C(N=C3N)N)C(F)(F)F
C12H9F3N4O2
C1OC2=C(O1)C=C(C=C2)C3=C(N=C(N=C3N)N)C(F)(F)F
5-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
5-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
{"alternativeParents":["CHEMONTID:0001262","CHEMONTID:0002453","CHEMONTID:0003886","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001656","CHEMONTID:0004557","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0000296","intermediateNodes":[...
null
null
InChI=1S/C46H75N11O15S/c1-23(2)17-28(48)39(64)53-33(21-37(61)62)44(69)51-29(9-7-8-15-47)41(66)52-30(14-16-73-6)40(65)50-25(5)38(63)57-35(22-58)45(70)54-31(18-24(3)4)42(67)55-32(19-26-10-12-27(59)13-11-26)43(68)56-34(46(71)72)20-36(49)60/h10-13,23-25,28-35,58-59H,7-9,14-22,47-48H2,1-6H3,(H2,49,60)(H,50,65)(H,51,69)(H,52...
BAQHHYPNOBWVHD-RUNAPCRRSA-N
CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(N)=O)C(O)=O
C46H75N11O15S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-carboxypropanamido]hexanamido]-4-(methylsulfanyl)butanamido]propanamido]-3-hydroxypropanamido]-4-methylpentanamido]-3-(4-hydroxyphenyl)propanamido]-3-carbamoylpropanoic acid
null
null
null
InChI=1S/C21H22N6O/c1-26-13-17(15-5-3-2-4-6-15)25-20(26)21(28)8-11-27(12-9-21)19-16-7-10-22-18(16)23-14-24-19/h2-7,10,13-14,28H,8-9,11-12H2,1H3,(H,22,23,24)
BAQJYMCZQFTOTE-UHFFFAOYSA-N
CN1C=C(N=C1C2(CCN(CC2)C3=NC=NC4=C3C=CN4)O)C5=CC=CC=C5
C21H22N6O
CN1C=C(N=C1C2(CCN(CC2)C3=NC=NC4=C3C=CN4)O)C5=CC=CC=C5
4-(1-methyl-4-phenylimidazol-2-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-ol
4-(1-methyl-4-phenyl-1H-imidazol-2-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-ol
null
{"in":1}
null
InChI=1S/C18H17F3N2O3/c1-2-16(24)22-23(15-10-6-9-14(11-15)18(19,20)21)17(25)26-12-13-7-4-3-5-8-13/h3-11H,2,12H2,1H3,(H,22,24)
BAQMKOQINFDFNN-UHFFFAOYSA-N
CCC(=O)NN(C1=CC=CC(=C1)C(F)(F)F)C(=O)OCC2=CC=CC=C2
C18H17F3N2O3
CCC(=O)NN(C1=CC=CC(=C1)C(F)(F)F)C(=O)OCC2=CC=CC=C2
benzyl N-(propanoylamino)-N-[3-(trifluoromethyl)phenyl]carbamate
1-({[(benzyloxy)carbonyl][3-(trifluoromethyl)phenyl]amino}amino)propan-1-one
null
null
null
InChI=1S/C15H12ClF3N4O4S/c1-26-15-9(4-8(17)14(22-15)27-6-12(18)19)23-28(24,25)10-5-20-13-7(10)2-3-11(16)21-13/h2-5,12,23H,6H2,1H3,(H,20,21)
BAQNRXYBKSLXJQ-UHFFFAOYSA-N
COC1=NC(=C(C=C1NS(=O)(=O)C2=CNC3=C2C=CC(=N3)Cl)F)OCC(F)F
C15H12ClF3N4O4S
COC1=NC(=C(C=C1NS(=O)(=O)C2=CNC3=C2C=CC(=N3)Cl)F)OCC(F)F
6-chloro-N-[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
6-chloro-N-[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxypyridin-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
null
null
null
InChI=1S/C23H16ClF7N6O3/c1-3-5-12-6-4-7-16(37-21(38)35(2)33-34-37)13(12)11-39-18-9-15(25)17(8-14(18)24)36-19(40-23(29,30)31)10-32-20(36)22(26,27)28/h3-10H,11H2,1-2H3
BAQOQKWCRVGDJI-UHFFFAOYSA-N
CC=CC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC(F)=C(C=C1Cl)N1C(OC(F)(F)F)=CN=C1C(F)(F)F
C23H16ClF7N6O3
null
null
1-[2-({2-chloro-5-fluoro-4-[5-(trifluoromethoxy)-2-(trifluoromethyl)-1H-imidazol-1-yl]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/C17H20Cl2N2O4S/c1-9(2)12-7-20(26(3,24)25)8-13-16(22)15(17(23)21(12)13)14-10(18)5-4-6-11(14)19/h4-6,9,12-13,22H,7-8H2,1-3H3
BAQXEERKAXNKSW-UHFFFAOYSA-N
CC(C)C1CN(CC2N1C(=O)C(=C2O)C1=C(Cl)C=CC=C1Cl)[S](C)(=O)=O
C17H20Cl2N2O4S
null
null
7-(2,6-dichlorophenyl)-8-hydroxy-2-methanesulfonyl-4-(propan-2-yl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-6-one
null
null
null
InChI=1S/C29H34F2N8O/c30-10-13-38-11-3-7-25(37-29(33-18-32)36-23-8-9-24-26(16-23)35-19-34-24)27(38)28(40)39-12-2-5-21(17-39)14-20-4-1-6-22(31)15-20/h1,4,6,8-9,15-16,19,21,25,27H,2-3,5,7,10-14,17H2,(H,34,35)(H2,33,36,37)
BARHGIYGACDDCA-UHFFFAOYSA-N
FCCN1CCCC(N=C(NC#N)NC2=CC=C3N=CNC3=C2)C1C(=O)N1CCCC(CC2=CC(F)=CC=C2)C1
C29H34F2N8O
null
null
N'-(1H-1,3-benzodiazol-6-yl)-N-cyano-N''-[1-(2-fluoroethyl)-2-{3-[(3-fluorophenyl)methyl]piperidine-1-carbonyl}piperidin-3-yl]guanidine
null
null
null
InChI=1S/C10H9FN2O3/c1-2-15-10(14)9-5-3-7(12)6(11)4-8(5)16-13-9/h3-4H,2,12H2,1H3
BARJPISDLJOTNL-UHFFFAOYSA-N
CCOC(=O)C1=NOC2=CC(F)=C(N)C=C12
C10H9FN2O3
CCOC(=O)C1=NOC2=CC(=C(C=C21)N)F
ethyl 5-amino-6-fluoro-1,2-benzoxazole-3-carboxylate
ethyl 5-amino-6-fluoro-1,2-benzoxazole-3-carboxylate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002448","CHEMONTID:0001031","CHEMONTID:0000081","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0000347","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0000323","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents...
{"wo":1,"us":2}
null
InChI=1S/C42H26N4S/c1-3-11-27(12-4-1)36-23-30(24-37(46-36)42-39(28-13-5-2-6-14-28)34-16-7-8-18-38(34)47-42)32-21-31-22-35(29-15-9-19-43-25-29)33-17-10-20-44-41(33)40(31)45-26-32/h1-26H
BAROKUBKCZDWJK-UHFFFAOYSA-N
S1C2=CC=CC=C2C(=C1C1=CC(=CC(=N1)C1=CC=CC=C1)C1=CC2=CC(C3=CN=CC=C3)=C3C=CC=NC3=C2N=C1)C1=CC=CC=C1
C42H26N4S
null
null
3-[2-phenyl-6-(3-phenyl-1-benzothiophen-2-yl)pyridin-4-yl]-6-(pyridin-3-yl)-1,10-phenanthroline
null
null
null
InChI=1S/C24H29ClFN3O/c25-21-4-1-2-5-22(21)27-23(30)28-24(11-3-12-24)13-15-29-14-10-19(17-29)16-18-6-8-20(26)9-7-18/h1-2,4-9,19H,3,10-17H2,(H2,27,28,30)
BARPFNHYATYVIU-UHFFFAOYSA-N
FC1=CC=C(CC2CCN(CCC3(CCC3)NC(=O)NC3=C(Cl)C=CC=C3)C2)C=C1
C24H29ClFN3O
null
null
1-(2-chlorophenyl)-3-[1-(2-{3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl}ethyl)cyclobutyl]urea
null
null
null
InChI=1S/C16H12ClN3O2/c1-9-12(3-2-8-18-9)19-14-13(15(21)20-16(14)22)10-4-6-11(17)7-5-10/h2-8H,1H3,(H2,19,20,21,22)
BARSMAXEBLGLLU-UHFFFAOYSA-N
CC1=C(NC2=C(C(=O)NC2=O)C2=CC=C(Cl)C=C2)C=CC=N1
C16H12ClN3O2
null
null
3-(4-chlorophenyl)-4-[(2-methylpyridin-3-yl)amino]-2,5-dihydro-1H-pyrrole-2,5-dione
null
null
null
InChI=1S/C25H21BrCl2F6N6O2S/c1-21(2)23(24(29,30)31,22(3,4)39-21)37-20(43)12-8-11(26)9-14(28)17(12)36-19(41)15-10-16(42-25(32,33)34)38-40(15)18-13(27)6-5-7-35-18/h5-10,39H,1-4H3,(H,36,41)(H,37,43)
BARUSTWVFYCYSF-UHFFFAOYSA-N
CC1(C)NC(C)(C)C1(NC(=S)C1=C(NC(=O)C2=CC(OC(F)(F)F)=NN2C2=C(Cl)C=CC=N2)C(Cl)=CC(Br)=C1)C(F)(F)F
C25H21BrCl2F6N6O2S
null
null
N-(4-bromo-2-chloro-6-{[2,2,4,4-tetramethyl-3-(trifluoromethyl)azetidin-3-yl]carbamothioyl}phenyl)-1-(3-chloropyridin-2-yl)-3-(trifluoromethoxy)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C31H41ClN4O4/c1-31(2,3)29(39)36-16-14-27(34-30(40)33-26-9-5-4-8-23(26)20-37)25(19-36)28(38)35-15-6-7-22(18-35)17-21-10-12-24(32)13-11-21/h4-5,8-13,22,25,27,37H,6-7,14-20H2,1-3H3,(H2,33,34,40)
BASATKDVNCVLOR-UHFFFAOYSA-N
CC(C)(C)C(=O)N1CCC(NC(=O)NC2=C(CO)C=CC=C2)C(C1)C(=O)N1CCCC(CC2=CC=C(Cl)C=C2)C1
C31H41ClN4O4
null
null
3-(3-{3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl}-1-(2,2-dimethylpropanoyl)piperidin-4-yl)-1-[2-(hydroxymethyl)phenyl]urea
null
null
null
InChI=1S/C14H28O6S2/c15-9-11-21(18)10-7-5-3-1-2-4-6-8-12-22(19,20)13-14(16)17/h15H,1-13H2,(H,16,17)
BASAYKIDXREHSD-UHFFFAOYSA-N
OCC[S](=O)CCCCCCCCCC[S](=O)(=O)CC(O)=O
C14H28O6S2
null
null
2-[10-(2-hydroxyethanesulfinyl)decanesulfonyl]acetic acid
null
null
null
InChI=1S/C14H20O3S/c1-3-8-13(14-9-5-4-6-10-14)11-7-12-17-18(2,15)16/h4-6,8-10H,3,7,11-12H2,1-2H3/b13-8-
BASBDZDQXXLYJL-JYRVWZFOSA-N
CC\C=C(\CCCO[S](C)(=O)=O)C1=CC=CC=C1
C14H20O3S
null
null
(4Z)-4-phenylhept-4-en-1-yl methanesulfonate
null
null
null
InChI=1S/C33H32ClFN6O3/c1-4-6-30(41-43-18-27-15-26(17-36-27)39-21(3)42)23-9-11-31-28(14-23)33(38-19-37-31)40-25-10-12-32(29(34)16-25)44-20(2)22-7-5-8-24(35)13-22/h5,7-14,16,19-20,26-27,36H,15,17-18H2,1-3H3,(H,39,42)(H,37,38,40)/b41-30+/t20?,26-,27+/m1/s1
BASDUZYSRQZOKH-PPYWOKKLSA-N
CC#C\C(=N/OC[C@@H]1C[C@H](CN1)NC(C)=O)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OC(C)C2=CC(F)=CC=C2)C=C1
C33H32ClFN6O3
null
null
N-[(3R,5S)-5-({[(Z)-{1-[4-({3-chloro-4-[1-(3-fluorophenyl)ethoxy]phenyl}amino)quinazolin-6-yl]but-2-yn-1-ylidene}amino]oxy}methyl)pyrrolidin-3-yl]acetamide
null
null
null
InChI=1S/C21H24ClF3N2O2/c1-26-18(28)11-8-12(9-11)19(29)27-17(15-14(23)3-2-13(22)16(15)24)20-4-6-21(25,10-20)7-5-20/h2-3,11-12,17H,4-10H2,1H3,(H,26,28)(H,27,29)/t11-,12-,17-,20?,21?/m1/s1
BASFMZLUQSNLLK-MRCLICDFSA-N
CNC(=O)[C@H]1C[C@@H](C1)C(=O)N[C@H](C1=C(F)C(Cl)=CC=C1F)C12CCC(F)(CC1)C2
C21H24ClF3N2O2
null
null
(1r,3r)-N1-[(S)-(3-chloro-2,6-difluorophenyl)({4-fluorobicyclo[2.2.1]heptan-1-yl})methyl]-N3-methylcyclobutane-1,3-dicarboxamide
null
null
null
InChI=1S/C37H42F2N8O4.C6H8O7/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t26-,27+,35-,37-...
BASFYUSIGSFXJQ-VPJFHDDISA-N
OC(=O)CC(O)(CC(O)=O)C(O)=O.CC[C@@H]([C@H](C)O)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@@H]2CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1
C43H50F2N8O11
OC(=O)CC(O)(CC(O)=O)C(O)=O.CCC(C(C)O)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1
null
2-hydroxypropane-1,2,3-tricarboxylic acid; 4-{4-[4-(4-{[(3R,5R)-5-(2,4-difluorophenyl)-5-[(1H-1,2,4-triazol-1-yl)methyl]oxolan-3-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-1-[(2S,3S)-2-hydroxypentan-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C32H32N4O5/c1-21-18-23(26-10-5-6-12-28(26)33-21)20-41-25-15-13-24(14-16-25)34-31(38)27-11-7-17-36(30(27)32(39)35-40)29(37)19-22-8-3-2-4-9-22/h2-6,8-10,12-16,18,27,30,40H,7,11,17,19-20H2,1H3,(H,34,38)(H,35,39)/t27-,30-/m0/s1
BASLFVZCAZBHQW-FIBWVYCGSA-N
CC1=NC2=C(C=CC=C2)C(COC2=CC=C(NC(=O)[C@H]3CCCN([C@@H]3C(=O)NO)C(=O)CC3=CC=CC=C3)C=C2)=C1
C32H32N4O5
CC1=NC2=C(C=CC=C2)C(COC2=CC=C(NC(=O)C3CCCN(C3C(=O)NO)C(=O)CC3=CC=CC=C3)C=C2)=C1
null
(2S,3S)-N2-hydroxy-N3-{4-[(2-methylquinolin-4-yl)methoxy]phenyl}-1-(2-phenylacetyl)piperidine-2,3-dicarboxamide
null
null
null
InChI=1S/C18H12FN7O3/c1-25-18(27)26(24-23-25)15-4-2-3-13(19)12(15)9-28-17-6-5-11(14(7-20)22-17)16-8-21-10-29-16/h2-6,8,10H,9H2,1H3
BASWWNRPRWCDEB-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=C(C3=CN=CO3)C(=N2)C#N)C(F)=CC=C1
C18H12FN7O3
null
null
6-{[2-fluoro-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-3-(1,3-oxazol-5-yl)pyridine-2-carbonitrile
null
null
null
InChI=1S/C21H22N2O/c1-20(2,3)23-18(15-9-5-4-6-10-15)21(19(23)24)13-14-22-17-12-8-7-11-16(17)21/h4-14,18,22H,1-3H3
BATCHUOKINPWFJ-UHFFFAOYSA-N
CC(C)(C)N1C(C2=CC=CC=C2)C2(C=CNC3=CC=CC=C23)C1=O
C21H22N2O
null
null
1-tert-butyl-4-phenyl-1'H-spiro[azetidine-3,4'-quinolin]-2-one
null
null
null
InChI=1S/C19H20Cl3FN2O2/c1-4-6-11(5-2)15-17(19(22)25-24-18(15)21)16-13(20)9-12(10-14(16)23)27-8-7-26-3/h5,9-11H,2,4,6-8H2,1,3H3
BATNJPGFLMEMNE-UHFFFAOYSA-N
CCCC(C=C)C1=C(Cl)N=NC(Cl)=C1C1=C(Cl)C=C(OCCOC)C=C1F
C19H20Cl3FN2O2
null
null
3,6-dichloro-4-[2-chloro-6-fluoro-4-(2-methoxyethoxy)phenyl]-5-(hex-1-en-3-yl)pyridazine
null
null
null
InChI=1S/C34H51N5O4/c1-5-6-7-27-24-38(32(41)43-29-8-20-42-21-9-29)17-12-34(27)13-18-39(19-14-34)33(4)10-15-37(16-11-33)31(40)30-25(2)22-28(23-35)36-26(30)3/h22,27,29H,5-21,24H2,1-4H3
BATOPTCIDFTIJV-UHFFFAOYSA-N
CCCCC1CN(CCC11CCN(CC1)C1(C)CCN(CC1)C(=O)C1=C(C)N=C(C=C1C)C#N)C(=O)OC1CCOCC1
C34H51N5O4
CCCCC1CN(CCC11CCN(CC1)C1(C)CCN(CC1)C(=O)C1=C(C)N=C(C=C1C)C#N)C(=O)OC1CCOCC1
oxan-4-yl 5-butyl-9-[1-(6-cyano-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
oxan-4-yl 1-butyl-9-[1-(6-cyano-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
{"alternativeParents":["CHEMONTID:0001322","CHEMONTID:0002411","CHEMONTID:0000335","CHEMONTID:0002357","CHEMONTID:0004152","CHEMONTID:0002012","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0002239","CHEMONTID:0000362","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0004140","CHEMONTID:000394...
{"us":1,"wo":1}
null
InChI=1S/C22H26BFO4/c1-21(2)22(3,4)28-23(27-21)15-7-10-20-18(12-15)19(25)13-17(26-20)11-14-5-8-16(24)9-6-14/h5-10,12,17,19,25H,11,13H2,1-4H3/t17-,19+/m1/s1
BATTZLPWUOVERQ-MJGOQNOKSA-N
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)O[C@@H](C[C@@H]3O)CC4=CC=C(C=C4)F
C22H26BFO4
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)OC(CC3O)CC4=CC=C(C=C4)F
(2R,4S)-2-[(4-fluorophenyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-ol
(2R,4S)-2-[(4-fluorophenyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1-benzopyran-4-ol
null
null
null
InChI=1S/C21H15Cl2F3O4/c1-20(2)17(28)9-16(27)18(19(20)29)13-7-12(14(22)8-15(13)23)10-4-3-5-11(6-10)30-21(24,25)26/h3-8,29H,9H2,1-2H3
BATXWEMJHXGZHA-UHFFFAOYSA-N
CC1(C)C(=O)CC(=O)C(=C1O)C1=CC(=C(Cl)C=C1Cl)C1=CC(OC(F)(F)F)=CC=C1
C21H15Cl2F3O4
null
null
4-[4,6-dichloro-3'-(trifluoromethoxy)-[1,1'-biphenyl]-3-yl]-5-hydroxy-6,6-dimethylcyclohex-4-ene-1,3-dione
null
null
null
InChI=1S/C12H10N4O2S/c1-6-13-11(19-15-6)10-8-4-3-7(12(17)18)5-9(8)16(2)14-10/h3-5H,1-2H3,(H,17,18)
BATZSLBBRXJHHF-UHFFFAOYSA-N
CC1=NSC(=N1)C2=NN(C3=C2C=CC(=C3)C(=O)O)C
C12H10N4O2S
CC1=NSC(=N1)C2=NN(C3=C2C=CC(=C3)C(=O)O)C
1-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)indazole-6-carboxylic acid
1-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-indazole-6-carboxylic acid
null
null
null
InChI=1S/C24H29NO4/c1-28-21-13-18-19(14-22(21)29-2)24(27)20(23(18)26)12-16-8-10-25(11-9-16)15-17-6-4-3-5-7-17/h3-7,13-14,16,20,23,26H,8-12,15H2,1-2H3/t20-,23-/m1/s1
BAUCJPGULMYPTE-NFBKMPQASA-N
COC1=C(C=C2C(=C1)[C@H]([C@H](C2=O)CC3CCN(CC3)CC4=CC=CC=C4)O)OC
C24H29NO4
COC1=C(C=C2C(=C1)C(C(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)O)OC
(2R,3S)-2-[(1-benzylpiperidin-4-yl)methyl]-3-hydroxy-5,6-dimethoxy-2,3-dihydroinden-1-one
(2R,3S)-2-[(1-benzylpiperidin-4-yl)methyl]-3-hydroxy-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one
null
null
null
InChI=1S/C66H46N2/c1-5-19-55(20-6-1)67(56-21-7-2-8-22-56)59-41-37-49(38-42-59)47-29-33-51(34-30-47)65-61-27-15-16-28-62(61)66(64-46-54-18-14-13-17-53(54)45-63(64)65)52-35-31-48(32-36-52)50-39-43-60(44-40-50)68(57-23-9-3-10-24-57)58-25-11-4-12-26-58/h1-46H
BAUDIORFDGDXFQ-UHFFFAOYSA-N
C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=C2C=CC=CC2=C(C2=CC=C(C=C2)C2=CC=C(C=C2)N(C2=CC=CC=C2)C2=CC=CC=C2)C2=C1C=C1C=CC=CC1=C2
C66H46N2
C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=C6C=CC=CC6=C(C7=CC8=CC=CC=C8C=C75)C9=CC=C(C=C9)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC=C1
N,N-diphenyl-4-[4-[12-[4-[4-(N-phenylanilino)phenyl]phenyl]tetracen-5-yl]phenyl]aniline
4'-{12-[4'-(diphenylamino)-[1,1'-biphenyl]-4-yl]tetracen-5-yl}-N,N-diphenyl-[1,1'-biphenyl]-4-amine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000022","CHEMONTID:0002457","CHEMONTID:0000041","CHEMONTID:0000284","CHEMONTID:0004150"],"substituents":["Arylnaphthalene lignan skeleton","Tetracene","Tertiary aromatic amine","Biphenyl","Aniline or substituted anilines","Benzenoid","Monocyclic benzene moiety",...
{"us":2}
null
InChI=1S/C22H17F5N4O4/c1-11-12(2)20(35-22(25,26)27)34-19(11)13-7-8-18(16(24)9-13)33-10-14-15(23)5-4-6-17(14)31-21(32)30(3)28-29-31/h4-9H,10H2,1-3H3
BAUMMDWXKBYHPY-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(F)C=C(C=C2)C2=C(C)C(C)=C(OC(F)(F)F)O2)C(F)=CC=C1
C22H17F5N4O4
null
null
1-[2-({4-[3,4-dimethyl-5-(trifluoromethoxy)furan-2-yl]-2-fluorophenoxy}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H22ClNO2Si/c1-16(2,3)21(4,5)20-14-7-6-12-10-18(11-19)15(17)9-13(12)8-14/h6-9,11H,10H2,1-5H3
BAUOQSOHPSGCKO-UHFFFAOYSA-N
CC(C)(C)[Si](C)(C)OC1=CC=C2CN(C=O)C(Cl)=CC2=C1
C16H22ClNO2Si
null
null
6-[(tert-butyldimethylsilyl)oxy]-3-chloro-1,2-dihydroisoquinoline-2-carbaldehyde
null
null
null
InChI=1S/C28H29N7O2S/c1-4-37-24-8-6-5-7-20(24)26-21(16-29)25-27(38-26)28(31-18-30-25)33-32-17-19-9-10-22(23(15-19)34(2)3)35-11-13-36-14-12-35/h5-10,15,17-18H,4,11-14H2,1-3H3,(H,30,31,33)
BAUQNEFKSHWIRI-UHFFFAOYSA-N
CCOC1=CC=CC=C1C2=C(C3=C(S2)C(=NC=N3)NN=CC4=CC(=C(C=C4)N5CCOCC5)N(C)C)C#N
C28H29N7O2S
CCOC1=CC=CC=C1C2=C(C3=C(S2)C(=NC=N3)NN=CC4=CC(=C(C=C4)N5CCOCC5)N(C)C)C#N
4-[2-[[3-(dimethylamino)-4-morpholin-4-ylphenyl]methylidene]hydrazinyl]-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidine-7-carbonitrile
4-(2-{[3-(dimethylamino)-4-(morpholin-4-yl)phenyl]methylidene}hydrazin-1-yl)-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidine-7-carbonitrile
null
{"ca":1,"ep":2,"us":1,"wo":1}
null
InChI=1S/C47H64ClFN6O6/c1-5-59-42-17-11-14-38(49)37(42)31-54-26-28-55(29-27-54)44(56)43(52-45(57)60-32-33-12-7-6-8-13-33)34-20-23-53(24-21-34)25-22-35-30-36(48)18-19-39(35)50-40-15-9-10-16-41(40)51-46(58)61-47(2,3)4/h6-8,11-14,17-19,30,34,40-41,43,50H,5,9-10,15-16,20-29,31-32H2,1-4H3,(H,51,58)(H,52,57)/t40-,41+,43+/m0/...
BAURWIAKQVHOEC-IIJZIWTASA-N
CCOC1=C(CN2CCN(CC2)C(=O)[C@H](NC(=O)OCC2=CC=CC=C2)C2CCN(CCC3=C(N[C@H]4CCCC[C@H]4NC(=O)OC(C)(C)C)C=CC(Cl)=C3)CC2)C(F)=CC=C1
C47H64ClFN6O6
CCOC1=C(CN2CCN(CC2)C(=O)C(NC(=O)OCC2=CC=CC=C2)C2CCN(CCC3=C(NC4CCCCC4NC(=O)OC(C)(C)C)C=CC(Cl)=C3)CC2)C(F)=CC=C1
null
benzyl N-[(1R)-1-{1-[2-(2-{[(1S,2R)-2-{[(tert-butoxy)carbonyl]amino}cyclohexyl]amino}-5-chlorophenyl)ethyl]piperidin-4-yl}-2-{4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl}-2-oxoethyl]carbamate
null
null
null
InChI=1S/2C34H35N2.C16H19N2.Ir/c2*1-21(2)33-19-11-12-20-34(33,22(3)4)31-29(24-13-7-6-8-14-24)35-32-26-16-10-9-15-25(26)28-23(5)17-18-27(33)30(28)36(31)32;1-11-10-14-16(4,5)15(2,3)12-8-6-7-9-13(12)18(14)17-11;/h2*6-10,13-15,17-18,21-22H,11-12,19-20H2,1-5H3;6-8,10H,1-5H3;/q3*-1;+3
BAUUSKPKAMGMIL-UHFFFAOYSA-N
[N]12=C3N4C(C5(C(CCCC5)(C(C)C)C5=C4C(=C(C)C=C5)C4=C3[C-]([Ir+3]1135[N]6=C7N8C(C9(C(CCCC9)(C(C)C)C9=C8C(=C(C)C=C9)C8=C7[C-]1=CC=C8)C(C)C)=C6C1=CC=CC=C1)=CC=C4)C(C)C)=C2C1=CC=CC=C1.C1(C(C)(C)C2=C(N4C1=CC(C)=[N]34)[C-]5=CC=C2)(C)C
C84H89IrN6
null
null
null
null
null
null
InChI=1S/C19H19N3O2/c1-4-12-6-5-7-13-14(9-8-11(2)16(12)13)17-18(23)15(10-20)21-22(3)19(17)24/h5-7,9,11,23H,4,8H2,1-3H3
BAUVBEMPMZMFLH-UHFFFAOYSA-N
CCC1=C2C(C)CC=C(C2=CC=C1)C1=C(O)C(=NN(C)C1=O)C#N
C19H19N3O2
null
null
5-(5-ethyl-4-methyl-3,4-dihydronaphthalen-1-yl)-4-hydroxy-1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonitrile
null
null
null
InChI=1S/C46H88N14O11/c1-26(2)23-30(51)40(64)56-33(17-9-13-21-49)43(67)60-36(25-37(52)61)45(69)59-35(24-27(3)4)44(68)54-28(5)38(62)55-32(16-8-12-20-48)42(66)57-31(15-7-11-19-47)41(65)53-29(6)39(63)58-34(46(70)71)18-10-14-22-50/h26-36H,7-25,47-51H2,1-6H3,(H2,52,61)(H,53,65)(H,54,68)(H,55,62)(H,56,64)(H,57,66)(H,58,63)(H...
BAVFTPYHYXWZKW-VXJRNSOOSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(O)=O
C46H88N14O11
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-4-methylpentanamido]hexanamido]-3-carbamoylpropanamido]-4-methylpentanamido]propanamido]hexanamido]hexanamido]propanamido]hexanoic acid
null
null
null
InChI=1S/C21H18Cl2FNO4S/c1-30(28,29)18-10-14(24)9-17-20(18)15(6-11-2-3-13(22)8-16(11)23)21-12(7-19(26)27)4-5-25(17)21/h2-3,8-10,12H,4-7H2,1H3,(H,26,27)
BAVGGMNUGQEJKD-UHFFFAOYSA-N
CS(=O)(=O)C1=CC(=CC2=C1C(=C3N2CCC3CC(=O)O)CC4=C(C=C(C=C4)Cl)Cl)F
C21H18Cl2FNO4S
CS(=O)(=O)C1=CC(=CC2=C1C(=C3N2CCC3CC(=O)O)CC4=C(C=C(C=C4)Cl)Cl)F
2-[4-[(2,4-dichlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
2-{9-[(2,4-dichlorophenyl)methyl]-6-fluoro-8-methanesulfonyl-1H,2H,3H-benzo[b]pyrrolizin-1-yl}acetic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000219","CHEMONTID:0002564","CHEMONTID:0002257","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0000505","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0001205","CHEMONTID:0001137","CHEMONTID:0001516","CHEMONTID:0001517","CHEMONTID:0001831","CHEMONTID:000...
null
null
InChI=1S/C10H19NO2/c1-3-5-9-13-10(12)6-8-11-7-4-2/h4,11H,2-3,5-9H2,1H3
BAVHUTSKMXPWKR-UHFFFAOYSA-N
CCCCOC(=O)CCNCC=C
C10H19NO2
CCCCOC(=O)CCNCC=C
butyl 3-(prop-2-enylamino)propanoate
butyl 3-[(prop-2-en-1-yl)amino]propanoate
{"alternativeParents":["CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0002228","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001878","intermediateNodes":["CHEMONTID:0000347"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds...
{"ep":2,"us":1}
null