Datasets:
PatSnap
/
chemical-structure

Dataset card Data Studio Files
xet
 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C39H70N10O14/c1-9-20(6)30(39(62)63)47-34(57)24(13-14-27(54)55)45-36(59)29(19(4)5)46-37(60)32(22(8)51)49-38(61)31(21(7)50)48-33(56)23(12-10-11-15-40)44-26(53)17-42-25(52)16-43-35(58)28(41)18(2)3/h18-24,28-32,50-51H,9-17,40-41H2,1-8H3,(H,42,52)(H,43,58)(H,44,53)(H,45,59)(H,46,60)(H,47,57)(H,48,56)(H,49,61)(H,54,...
BHYRNQZOQZSYIJ-SVKTYHOASA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](N)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)C(O)=O
C39H70N10O14
null
null
(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S,3R)-2-[(2S)-6-amino-2-(2-{2-[(2S)-2-amino-3-methylbutanamido]acetamido}acetamido)hexanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]-3-methylbutanamido]-4-carboxybutanamido]-3-methylpentanoic acid
null
null
null
InChI=1S/C76H115N19O21/c1-39(2)29-50(88-60(101)37-78-64(103)42(7)83-56(97)33-77)68(107)80-34-57(98)84-43(8)65(104)79-38-61(102)89-51(30-40(3)4)69(108)81-35-58(99)85-44(9)66(105)90-52(31-48-21-15-13-16-22-48)74(113)95-28-20-26-55(95)71(110)87-45(10)67(106)92-62(41(5)6)72(111)93-63(47(12)96)73(112)91-53(32-49-23-17-14-18...
BHYXCNBQZGNWDW-PVYNMBPJSA-N
[H][C@](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)CN)C(C)C)([C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(O)=O
C76H115N19O21
null
null
(2S)-2-(2-{[(2S)-1-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-2-(2-aminoacetamido)propanamido]acetamido}-4-methylpentanamido]acetamido}propanamido]acetamido}-4-methylpentanamido]acetamido}propanamido]-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}propanamido]-3-m...
null
null
null
InChI=1S/C16H11F3N4O3/c1-25-12-8-14(24)23(9-2-4-21-13(17)6-9)22-16(12)26-10-3-5-20-11(7-10)15(18)19/h2-8,15H,1H3
BHYZLGIAKCSVRH-UHFFFAOYSA-N
COC1=CC(=O)N(N=C1OC1=CC=NC(=C1)C(F)F)C1=CC=NC(F)=C1
C16H11F3N4O3
null
null
6-{[2-(difluoromethyl)pyridin-4-yl]oxy}-2-(2-fluoropyridin-4-yl)-5-methoxy-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C16H12F3IN6O4S2/c1-3-32(29,30)13-11(22-10-6-8(20)4-5-25(10)13)9-7-21-14-24(2)15(23-26(14)12(9)27)31(28)16(17,18)19/h4-7H,3H2,1-2H3
BHZADJNVVRXWNF-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(I)C=CN12)C1=CN=C2N(C)C(=NN2C1=O)[S](=O)C(F)(F)F
C16H12F3IN6O4S2
null
null
6-[3-(ethanesulfonyl)-7-iodoimidazo[1,2-a]pyridin-2-yl]-3-methyl-2-trifluoromethanesulfinyl-3H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
null
null
null
InChI=1S/C23H25ClN4/c1-2-3-7-15-25-22-21(18-8-5-4-6-9-18)27-23-26-20(14-16-28(22)23)17-10-12-19(24)13-11-17/h4-6,8-14,16,22-23,25H,2-3,7,15H2,1H3
BHZBNRCNGPBCSY-UHFFFAOYSA-N
CCCCCNC1N2C=CC(=NC2N=C1C1=CC=CC=C1)C1=CC=C(Cl)C=C1
C23H25ClN4
null
null
7-(4-chlorophenyl)-N-pentyl-2-phenyl-3H,8aH-imidazo[1,2-a]pyrimidin-3-amine
null
null
null
InChI=1S/C6H15N3.2C5H5N.3Cl.Tb/c1-7-4-8(2)6-9(3)5-7;2*1-2-4-6-5-3-1;;;;/h4-6H2,1-3H3;2*1-5H;;;;/q;;;3*-1;+3
BHZGSRDXIYUMKR-UHFFFAOYSA-N
C1=CC=C[N]([Tb+3]23([Cl-])([Cl-])([Cl-])([N]4=CC=CC=C4)[N]4(C)C[N]2(C)C[N]3(C)C4)=C1
C16H25Cl3N5Tb
null
null
null
null
null
null
InChI=1S/C27H32FN5O2S/c1-32-14-12-22(29-26(35)31-27-30-23-10-4-5-11-24(23)36-27)20(25(32)34)17-33-13-6-7-18(16-33)15-19-8-2-3-9-21(19)28/h2-5,8-11,18,20,22H,6-7,12-17H2,1H3,(H2,29,30,31,35)
BHZHNUOHAFDENT-UHFFFAOYSA-N
CN1CCC(NC(=O)NC2=NC3=CC=CC=C3S2)C(CN2CCCC(CC3=C(F)C=CC=C3)C2)C1=O
C27H32FN5O2S
null
null
3-(1,3-benzothiazol-2-yl)-1-[3-({3-[(2-fluorophenyl)methyl]piperidin-1-yl}methyl)-1-methyl-2-oxopiperidin-4-yl]urea
null
null
null
InChI=1S/C10H8N2.C10H11O3.I.Pd/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-2-12-10(11)8-13-9-6-4-3-5-7-9;;/h1-8H;3-6H,2,8H2,1H3;;/q;2*-1;+2
BHZHRSXQASAUJY-UHFFFAOYSA-N
CCOC(=O)COC1=CC=CC=[C-]1[Pd++]1([I-])[N]2=CC=CC=C2C2=CC=CC=[N]12
C20H19IN2O3Pd
null
null
null
null
null
null
InChI=1S/C17H12N4OS/c22-16(19-13-6-7-14-12(8-13)9-18-21-14)15-10-23-17(20-15)11-4-2-1-3-5-11/h1-10H,(H,18,21)(H,19,22)
BHZIGMXKGZZBRD-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=NC(=CS2)C(=O)NC3=CC4=C(C=C3)NN=C4
C17H12N4OS
C1=CC=C(C=C1)C2=NC(=CS2)C(=O)NC3=CC4=C(C=C3)NN=C4
N-(1H-indazol-5-yl)-2-phenyl-1,3-thiazole-4-carboxamide
N-(1H-indazol-5-yl)-2-phenyl-1,3-thiazole-4-carboxamide
{"alternativeParents":["CHEMONTID:0002008","CHEMONTID:0004817","CHEMONTID:0002634","CHEMONTID:0002279","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000080","intermediateNodes":[...
{"wo":2}
null
InChI=1S/C23H34N4O4/c1-16(2)13-21-24-15-20(23(30)31-19-11-8-10-18(28)14-19)22(29)27(21)12-7-6-9-17(3)25-26(4)5/h14-16H,6-13H2,1-5H3
BHZKCBROJCBITM-UHFFFAOYSA-N
CC(C)CC1=NC=C(C(=O)OC2=CC(=O)CCC2)C(=O)N1CCCCC(C)=NN(C)C
C23H34N4O4
null
null
3-oxocyclohex-1-en-1-yl 1-[5-(2,2-dimethylhydrazin-1-ylidene)hexyl]-2-(2-methylpropyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C25H26N10O3S/c1-33-11-10-26-24(33)16-6-8-18(9-7-16)34-14-21-22(27-15-34)20(13-28-39(2,37)38)32-35(21)19-5-3-4-17(12-19)23-29-25(36)31-30-23/h3-12,27-28H,13-15H2,1-2H3,(H2,29,30,31,36)
BHZMXQJLDDQKPM-UHFFFAOYSA-N
CN1C=CN=C1C1=CC=C(C=C1)N1CNC2=C(C1)N(N=C2CN[S](C)(=O)=O)C1=CC(=CC=C1)C1=NNC(=O)N1
C25H26N10O3S
null
null
N-({6-[4-(1-methyl-1H-imidazol-2-yl)phenyl]-1-[3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidin-3-yl}methyl)methanesulfonamide
null
null
null
InChI=1S/C26H42F3NO2/c1-5-22-23(6-2)30-24(20(3)25(22)32-21(4)31)18-16-14-12-10-8-7-9-11-13-15-17-19-26(27,28)29/h5-19H2,1-4H3
BHZPFBGKQWONBR-UHFFFAOYSA-N
CCC1=C(CC)C(OC(C)=O)=C(C)C(CCCCCCCCCCCCCC(F)(F)F)=N1
C26H42F3NO2
null
null
2,3-diethyl-5-methyl-6-(14,14,14-trifluorotetradecyl)pyridin-4-yl acetate
null
null
null
InChI=1S/C23H24BF3O4P/c1-29-22(23(25,26)27,17-11-5-3-6-12-17)21(28)31-19-15-9-10-16-20(19)32(24,30-2)18-13-7-4-8-14-18/h3-16,32H,1-2,24H3/t22-/m0/s1
BHZQLEBBPLNLNZ-QFIPXVFZSA-N
[H-][B+3]([H-])([H-])[P@@](OC)(C1=CC=CC=C1)C1=C(OC(=O)[C@@](OC)(C2=CC=CC=C2)C(F)(F)F)C=CC=C1
C23H24BF3O4P
[H-][B+3]([H-])([H-])P(OC)(C1=CC=CC=C1)C1=C(OC(=O)C(OC)(C2=CC=CC=C2)C(F)(F)F)C=CC=C1
null
2-[methoxy(phenyl)(trihydrogeniuide-λ¹-boranetriiumyl)-λ⁵-phosphanyl]phenyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
null
null
null
InChI=1S/C23H24N12O4/c1-33(19(37)13-34-6-8-39-9-7-34)14-11-25-18(26-12-14)10-17(36)23-27-21(22-28-31-32-29-22)30-35(23)16-5-3-2-4-15(16)20(24)38/h2-5,11-12H,6-10,13H2,1H3,(H2,24,38)(H,28,29,31,32)
BHZQZMOHHJUSBV-UHFFFAOYSA-N
CN(C(=O)CN1CCOCC1)C1=CN=C(CC(=O)C2=NC(=NN2C2=C(C=CC=C2)C(N)=O)C2=NN=NN2)N=C1
C23H24N12O4
CN(C(=O)CN1CCOCC1)C1=CN=C(CC(=O)C2=NC(=NN2C2=C(C=CC=C2)C(N)=O)C2=NN=NN2)N=C1
null
2-[5-(2-{5-[N-methyl-2-(morpholin-4-yl)acetamido]pyrimidin-2-yl}acetyl)-3-(1H-1,2,3,4-tetrazol-5-yl)-1H-1,2,4-triazol-1-yl]benzamide
null
null
null
InChI=1S/C49H58N12O10/c1-3-27(2)43(61-42(64)21-50)48(69)59-37(16-28-8-12-33(62)13-9-28)44(65)56-38(18-30-22-53-36-7-5-4-6-35(30)36)45(66)57-39(19-31-23-51-25-54-31)46(67)58-40(20-32-24-52-26-55-32)47(68)60-41(49(70)71)17-29-10-14-34(63)15-11-29/h4-15,22-27,37-41,43,53,62-63H,3,16-21,50H2,1-2H3,(H,51,54)(H,52,55)(H,56,6...
BHZRQHRDTIGYKP-IDJKYPHJSA-N
[H]NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C49H58N12O10
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-(2-aminoacetamido)-3-methylpentanamido]-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-3-yl)propanamido]-3-(1H-imidazol-4-yl)propanamido]-3-(1H-imidazol-4-yl)propanamido]-3-(4-hydroxyphenyl)propanoic acid
null
null
null
InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-20,22-23,25-27H,7-10,12-18H2,1-6H3/t20-,22+,23+,25-,26+,27+,28+,29-/m1/s1/i22T
BHZSLZOJNSDNOI-ZWLSSPBGSA-N
[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([3H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(C)=O)[C@H](C)CCCC(C)C
C29H48O2
[H]C1(CCC2([H])C3=CCC4([3H])CC(CCC4(C)C3([H])CCC12C)OC(C)=O)C(C)CCCC(C)C
null
(1R,3aR,5aS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl](5a-³H)-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl acetate
null
null
null
InChI=1S/C16H11FIN5O3S/c1-27(25,26)16-14(21-12-5-4-10(18)9-23(12)16)22(8-6-19)15(24)13-11(17)3-2-7-20-13/h2-5,7,9H,8H2,1H3
BHZTXJCAEURDFW-UHFFFAOYSA-N
C[S](=O)(=O)C1=C(N=C2C=CC(I)=CN12)N(CC#N)C(=O)C1=C(F)C=CC=N1
C16H11FIN5O3S
null
null
N-(cyanomethyl)-3-fluoro-N-{6-iodo-3-methanesulfonylimidazo[1,2-a]pyridin-2-yl}pyridine-2-carboxamide
null
null
null
InChI=1S/C10H3F17O2S/c11-3(12,5(15,16)7(19,20)9(23,24)25)4(13,14)6(17,18)8(21,22)10(26,27)30-1-2(28)29/h1H2,(H,28,29)
BHZUAVAKRCFMCN-UHFFFAOYSA-N
OC(=O)CSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
C10H3F17O2S
OC(=O)CSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)acetic acid
2-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)sulfanyl]acetic acid
{"alternativeParents":["CHEMONTID:0003260","CHEMONTID:0001137","CHEMONTID:0003862","CHEMONTID:0001205","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"directParent":"CHEMONTID:0000483","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Alipha...
null
null
InChI=1S/C14H8F3N5O7S/c1-30(25,26)8-2-10(28-13-19-3-7(4-20-13)22(23)24)11(18-5-8)9-6-27-21-12(9)29-14(15,16)17/h2-6H,1H3
BHZUCWSWKRKVGF-UHFFFAOYSA-N
C[S](=O)(=O)C1=CC(OC2=NC=C(C=N2)[N](=O)=O)=C(N=C1)C1=CON=C1OC(F)(F)F
C14H8F3N5O7S
null
null
2-({5-methanesulfonyl-2-[3-(trifluoromethoxy)-1,2-oxazol-4-yl]pyridin-3-yl}oxy)-5-nitropyrimidine
null
null
null
InChI=1S/C19H15F6N5O4S/c1-10(15-16(27-4-3-26-15)30-9-13(8-28-30)34-19(23,24)25)29-17(31)11-5-12(18(20,21)22)7-14(6-11)35(2,32)33/h3-10H,1-2H3,(H,29,31)
BHZUXPQNXLNOAJ-UHFFFAOYSA-N
CC(NC(=O)C1=CC(=CC(=C1)[S](C)(=O)=O)C(F)(F)F)C1=NC=CN=C1N1C=C(OC(F)(F)F)C=N1
C19H15F6N5O4S
null
null
3-methanesulfonyl-N-(1-{3-[4-(trifluoromethoxy)-1H-pyrazol-1-yl]pyrazin-2-yl}ethyl)-5-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C7H9N5/c1-12(2)5-3-4-8-7-6(5)9-11-10-7/h3-4H,1-2H3,(H,8,9,10,11)
BHZWFPAEWSVQDI-UHFFFAOYSA-N
CN(C)C1=CC=NC2=NNN=C12
C7H9N5
CN(C)C1=CC=NC2=NNN=C12
N,N-dimethyl-2H-triazolo[4,5-b]pyridin-7-amine
N,N-dimethyl-1H-[1,2,3]triazolo[4,5-b]pyridin-7-amine
null
null
null
InChI=1S/3C7H8O3S.C2H3ClO2.Ti/c3*1-6-2-4-7(5-3-6)11(8,9)10;3-1-2(4)5;/h3*2-5H,1H3,(H,8,9,10);1H2,(H,4,5);/q;;;;+4/p-4
BHZXKGZSWVQMFM-UHFFFAOYSA-J
CC1=CC=C(C=C1)[S](=O)(=O)O[Ti](OC(=O)CCl)(O[S](=O)(=O)C1=CC=C(C)C=C1)O[S](=O)(=O)C1=CC=C(C)C=C1 |c:3,5,27,39,t:1,22,24,34,36,(15.29,5.9,;13.96,6.67,;12.62,5.9,;11.29,6.67,;11.29,8.21,;12.62,8.98,;13.96,8.21,;9.95,8.98,;10.72,10.31,;8.62,9.75,;9.18,7.64,;7.64,7.64,;7.64,9.18,;6.31,9.95,;4.98,9.18,;6.31,11.49,;4.98,12.26...
C23H23ClO11S3Ti
CC1=CC=C(C=C1)S(=O)(=O)O[Ti](OC(=O)CCl)(OS(=O)(=O)C1=CC=C(C)C=C1)OS(=O)(=O)C1=CC=C(C)C=C1
null
tris[(4-methylbenzenesulfonyl)oxy]titanio 2-chloroacetate
null
null
null
InChI=1S/C20H11Cl2F6N5O3S/c1-32-19(34)33(31-30-32)13-4-2-3-10(21)9(13)7-35-14-6-12(23)8(5-11(14)22)16-29-15(20(26,27)28)17(37-16)36-18(24)25/h2-6,18H,7H2,1H3
BHZXVULWUOLAEA-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC(F)=C(C=C2Cl)C2=NC(=C(OC(F)F)S2)C(F)(F)F)C(Cl)=CC=C1
C20H11Cl2F6N5O3S
null
null
1-[3-chloro-2-({2-chloro-4-[5-(difluoromethoxy)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-5-fluorophenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H23F3N4O2/c1-2-6-18(28-30-15-19-8-3-4-14-26-19)9-5-7-16-10-12-17(13-11-16)20-27-21(31-29-20)22(23,24)25/h3-4,8,10-14H,2,5-7,9,15H2,1H3
BHZZQXQCNLWPMH-UHFFFAOYSA-N
CCCC(CCCC1=CC=C(C=C1)C1=NOC(=N1)C(F)(F)F)=NOCC1=CC=CC=N1
C22H23F3N4O2
null
null
[(pyridin-2-yl)methoxy](1-{4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}heptan-4-ylidene)amine
null
null
null
InChI=1S/C19H18ClFN2O3S/c1-4-7-23-18(24)16(13(9-22-23)26-19(25)10(2)3)15-12-6-5-11(21)8-14(12)27-17(15)20/h5-6,8-10H,4,7H2,1-3H3
BHZZUYBIRJIVNN-UHFFFAOYSA-N
CCCN1N=CC(OC(=O)C(C)C)=C(C2=C(Cl)SC3=CC(F)=CC=C23)C1=O
C19H18ClFN2O3S
null
null
5-(2-chloro-6-fluoro-1-benzothiophen-3-yl)-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C22H20Cl3NO2/c1-22(8-9-22)21(27)28-10-7-17(15-5-6-19(24)20(25)12-15)18(13-26)14-3-2-4-16(23)11-14/h2-6,11-12,17-18H,7-10H2,1H3/t17-,18-/m0/s1
BIABPENLQHQICP-ROUUACIJSA-N
CC1(CC1)C(=O)OCC[C@H]([C@@H](C#N)C1=CC(Cl)=CC=C1)C1=CC(Cl)=C(Cl)C=C1
C22H20Cl3NO2
null
null
(3R,4R)-4-(3-chlorophenyl)-4-cyano-3-(3,4-dichlorophenyl)butyl 1-methylcyclopropane-1-carboxylate
null
null
null
InChI=1S/C24H22F4N4O3S/c25-18-4-2-1-3-15(18)13-30-8-5-23(14-30)6-9-31(10-7-23)22-29-21(33)17-11-16(24(26,27)28)12-19(32(34)35)20(17)36-22/h1-4,11-12H,5-10,13-14H2
BIACTGCIGQSQFQ-UHFFFAOYSA-N
C1CN(CCC12CCN(C2)CC3=CC=CC=C3F)C4=NC(=O)C5=C(S4)C(=CC(=C5)C(F)(F)F)[N+](=O)[O-]
C24H22F4N4O3S
C1CN(CCC12CCN(C2)CC3=CC=CC=C3F)C4=NC(=O)C5=C(S4)C(=CC(=C5)C(F)(F)F)[N+](=O)[O-]
2-[2-[(2-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
2-{2-[(2-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl}-8-nitro-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one
null
null
null
InChI=1S/C12H9N5O2/c13-11-10(12(18)19)15-14-9-6-8(16-17(9)11)7-4-2-1-3-5-7/h1-6H,13H2,(H,18,19)
BIANKYWLVOPXAF-UHFFFAOYSA-N
NC1=C(N=NC2=CC(=NN12)C1=CC=CC=C1)C(O)=O
C12H9N5O2
null
null
4-amino-7-phenylpyrazolo[3,2-c][1,2,4]triazine-3-carboxylic acid
null
null
null
InChI=1S/C21H21F3N6O3S/c1-12-5-4-6-16(30-20(31)29(2)27-28-30)15(12)11-34-19(21(22,23)24)26-25-18(13-7-8-13)14-9-17(32-3)33-10-14/h4-6,9-10,13H,7-8,11H2,1-3H3
BIAQOWIRTZRUOS-UHFFFAOYSA-N
COC1=CC(=CO1)C(=NN=C(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C(F)(F)F)C1CC1
C21H21F3N6O3S
COC1=CC(=CO1)C(=NN=C(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C(F)(F)F)C1CC1
null
1-(2-{[(1-{2-[cyclopropyl(5-methoxyfuran-3-yl)methylidene]hydrazin-1-ylidene}-2,2,2-trifluoroethyl)sulfanyl]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H16BrFN8O3/c1-11(30)23-13-3-4-17(22-9-13)28-6-5-18(24-28)32-10-14-15(20)7-12(21)8-16(14)29-19(31)27(2)25-26-29/h3-9H,10H2,1-2H3,(H,23,30)
BIAYIMSRXMDDJG-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2=CC=C(NC(C)=O)C=N2)C(Br)=CC(F)=C1
C19H16BrFN8O3
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2=CC=C(NC(C)=O)C=N2)C(Br)=CC(F)=C1
null
N-[6-(3-{[2-bromo-4-fluoro-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1H-pyrazol-1-yl)pyridin-3-yl]acetamide
null
null
null
InChI=1S/C16H16F2N8O6/c1-9-4-3-5-12(26-16(27)24(2)22-23-26)10(9)7-30-15(31-8-25(28)29)20-11-6-19-21-13(11)32-14(17)18/h3-6,14H,7-8H2,1-2H3,(H,19,21)
BIAZMEMLSWLLAK-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC(OC[N](=O)=O)=NC2=CNN=C2OC(F)F)C(C)=CC=C1
C16H16F2N8O6
null
null
1-{2-[({[3-(difluoromethoxy)-1H-pyrazol-4-yl]imino}(nitromethoxy)methoxy)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C33H56O6/c1-21(2)17-30(39-23(4)34)31(38-20-36-8)22(3)27-11-12-28-26-10-9-24-18-25(37-19-35-7)13-15-32(24,5)29(26)14-16-33(27,28)6/h9,21-22,25-31H,10-20H2,1-8H3/t22-,25-,26-,27+,28-,29-,30+,31+,32-,33+/m0/s1
BIBFPEGILRTXSU-FUAWFOMKSA-N
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OCOC)[C@H](C)[C@@H](OCOC)[C@@H](CC(C)C)OC(C)=O
C33H56O6
null
null
(2S,3R,4R)-2-[(1R,3aS,3bS,7S,9aR,9bS,11aS)-7-(methoxymethoxy)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-3-(methoxymethoxy)-6-methylheptan-4-yl acetate
null
null
null
InChI=1S/C21H22ClF3N4O3/c1-11(2)17(30)28-16-7-13(6-12(3)27-16)18(31)29-20(4-5-20)10-32-19-15(22)8-14(9-26-19)21(23,24)25/h6-9,11H,4-5,10H2,1-3H3,(H,29,31)(H,27,28,30)
BIBIWDZPPXWJBZ-UHFFFAOYSA-N
CC1=CC(=CC(=N1)NC(=O)C(C)C)C(=O)NC2(CC2)COC3=C(C=C(C=N3)C(F)(F)F)Cl
C21H22ClF3N4O3
CC1=CC(=CC(=N1)NC(=O)C(C)C)C(=O)NC2(CC2)COC3=C(C=C(C=N3)C(F)(F)F)Cl
N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopropyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide
N-[1-({[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}methyl)cyclopropyl]-2-methyl-6-(2-methylpropanamido)pyridine-4-carboxamide
null
null
null
InChI=1S/C12H17N2O.CH4O4S/c1-14(2,3)12(9-13)10-5-7-11(15-4)8-6-10;1-5-6(2,3)4/h5-8,12H,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
BIBJDSSCIXPMQX-UHFFFAOYSA-M
CO[S]([O-])(=O)=O.COC1=CC=C(C=C1)C(C#N)[N+](C)(C)C
C13H20N2O5S
C[N+](C)(C)C(C#N)C1=CC=C(C=C1)OC.COS(=O)(=O)[O-]
[cyano-(4-methoxyphenyl)methyl]-trimethylazanium;methyl sulfate
[cyano(4-methoxyphenyl)methyl]trimethylazanium methyl sulfate
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0001185","CHEMONTID:0003456","CHEMONTID:0004225","CHEMONTID:0004453","CHEMONTID:0003610","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000138","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C30H38N8O4/c1-19-16-20-17-24(34-19)21-18-33-37(5)27(21)41-15-8-6-7-14-38-25-22(31-12-13-32-29(40)42-30(2,3)4)10-9-11-23(25)35-28(38)36-26(20)39/h9-11,16-18,31H,6-8,12-15H2,1-5H3,(H,32,40)(H,35,36,39)
BIBNYYLISKCFEZ-UHFFFAOYSA-N
CC1=CC2=CC(=N1)C3=C(N(N=C3)C)OCCCCCN4C5=C(C=CC=C5NCCNC(=O)OC(C)(C)C)N=C4NC2=O
C30H38N8O4
CC1=CC2=CC(=N1)C3=C(N(N=C3)C)OCCCCCN4C5=C(C=CC=C5NCCNC(=O)OC(C)(C)C)N=C4NC2=O
tert-butyl N-[2-[(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)amino]ethyl]carbamate
tert-butyl N-(2-{[(21E)-5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexaazapentacyclo[22.3.1.0²,⁶.0¹³,²¹.0¹⁴,¹⁹]octacosa-1(28),2(6),3,14,16,18,21,24,26-nonaen-15-yl]amino}ethyl)carbamate
null
null
null
InChI=1S/C17H12O5/c1-21-17(20)15-12(18)7-8-13-14(15)11(9-22-13)16(19)10-5-3-2-4-6-10/h2-9,18H,1H3
BIBOYLPNBRBXQY-UHFFFAOYSA-N
COC(=O)C1=C2C(OC=C2C(=O)C2=CC=CC=C2)=CC=C1O
C17H12O5
COC(=O)C1=C2C(OC=C2C(=O)C2=CC=CC=C2)=CC=C1O
methyl 3-benzoyl-5-hydroxy-1-benzofuran-4-carboxylate
methyl 3-benzoyl-5-hydroxy-1-benzofuran-4-carboxylate
{"alternativeParents":["CHEMONTID:0000487","CHEMONTID:0000301","CHEMONTID:0000321","CHEMONTID:0003218","CHEMONTID:0004646","CHEMONTID:0003889","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004297","intermediateNodes":["CHEMONTID:0000118",...
null
null
InChI=1S/C17H8F4I2N2O/c18-12-4-2-1-3-9(12)16(26)10-7-24-25-15(10)8-5-11(17(19,20)21)14(23)13(22)6-8/h1-7H,(H,24,25)
BIBTWKQIEKDFQO-UHFFFAOYSA-N
FC1=C(C=CC=C1)C(=O)C1=CNN=C1C1=CC(=C(I)C(I)=C1)C(F)(F)F
C17H8F4I2N2O
null
null
3-[3,4-diiodo-5-(trifluoromethyl)phenyl]-4-(2-fluorobenzoyl)-1H-pyrazole
null
null
null
InChI=1S/C15H25N2O4/c1-9(2)7-11(13(19)20)16-12(18)10-8-14(3,4)17(21)15(10,5)6/h8-9,11H,7H2,1-6H3,(H,16,18)(H,19,20)/t11-/m0/s1
BIBUATCDLPTCEU-NSHDSACASA-N
CC(C)C[C@H](NC(=O)C1=CC(C)(C)N([O])C1(C)C)C(O)=O
C15H25N2O4
null
null
(3-{[(1S)-1-carboxy-3-methylbutyl]carbamoyl}-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-yl)oxidanyl
null
null
null
InChI=1S/C24H17ClFN5O3/c1-4-14-7-6-8-21(31-24(32)30(3)28-29-31)18(14)13-33-23-11-20(26)16(10-19(23)25)17-9-15(12-27)34-22(17)5-2/h1,6-11H,5,13H2,2-3H3
BIBUFNCOQWBYNY-UHFFFAOYSA-N
CCC1=C(C=C(O1)C#N)C1=CC(Cl)=C(OCC2=C(C=CC=C2C#C)N2N=NN(C)C2=O)C=C1F
C24H17ClFN5O3
null
null
4-(5-chloro-4-{[2-ethynyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-2-fluorophenyl)-5-ethylfuran-2-carbonitrile
null
null
null
InChI=1S/C22H19FO10/c1-21(2)30-17(26)13(18(27)31-21)15(24)11(9-10-7-5-6-8-12(10)23)16(25)14-19(28)32-22(3,4)33-20(14)29/h5-9,13-14H,1-4H3
BICBMMATIYATIF-UHFFFAOYSA-N
CC1(C)OC(=O)C(C(=O)C(=CC2=C(F)C=CC=C2)C(=O)C2C(=O)OC(C)(C)OC2=O)C(=O)O1
C22H19FO10
CC1(OC(=O)C(C(=O)O1)C(=O)C(=CC2=CC=CC=C2F)C(=O)C3C(=O)OC(OC3=O)(C)C)C
5-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-3-(2-fluorophenyl)prop-2-enoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
5-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-fluorophenyl)methylidene]-3-oxopropanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
null
null
null
InChI=1S/C24H34N6O9/c1-4-27(5-2)21(32)22(38-20(31)15-37-19-9-7-6-8-10-19)39-24(33)29-17-26(3)16-28(23(29)25-30(34)35)13-18-11-12-36-14-18/h6-10,18,22H,4-5,11-17H2,1-3H3/b25-23+
BICFCOQNFADMBU-WJTDDFOZSA-N
CCN(CC)C(=O)C(OC(=O)COC1=CC=CC=C1)OC(=O)N1CN(C)CN(CC2CCOC2)\C1=N/[N](=O)=O
C24H34N6O9
null
null
(diethylcarbamoyl)[(2E)-5-methyl-2-(nitroimino)-3-[(oxolan-3-yl)methyl]-1,3,5-triazinane-1-carbonyloxy]methyl 2-phenoxyacetate
null
null
null
InChI=1S/C34H32N6O5S/c1-20-27(28(36-34(42)35-20)26-10-7-19-45-26)32(41)38-40-31-30(46-33(40)22-13-17-25(44-3)18-14-22)29(21-11-15-24(43-2)16-12-21)39(37-31)23-8-5-4-6-9-23/h4-19,28-30,33H,1-3H3,(H,38,41)(H2,35,36,42)
BICJTYJPRVUBIN-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1SC2C(N(N=C2N1NC(=O)C1=C(C)NC(=O)NC1C1=CC=CO1)C1=CC=CC=C1)C1=CC=C(OC)C=C1
C34H32N6O5S
null
null
N-[3,5-bis(4-methoxyphenyl)-2-phenyl-2H,3H,3aH,5H,6H-pyrazolo[3,4-d][1,3]thiazol-6-yl]-4-(furan-2-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
null
null
null
InChI=1S/C41H38N4O.Pt/c1-26(2)30-20-21-42-39(22-30)44-37-19-16-31(41(5,6)7)23-36(37)35-18-17-34(25-38(35)44)46-33-15-11-14-32(24-33)45-28(4)40(27(3)43-45)29-12-9-8-10-13-29;/h8-23,26H,1-7H3;/q-2;+2
BICNGEKEYXMKNA-UHFFFAOYSA-N
CC1=C(C(=NN1C2=[C-]C(=CC=C2)OC3=[C-]C4=C(C=C3)C5=C(N4C6=NC=CC(=C6)C(C)C)C=CC(=C5)C(C)(C)C)C)C7=CC=CC=C7.[Pt+2]
C41H38N4OPt
CC1=C(C(=NN1C2=[C-]C(=CC=C2)OC3=[C-]C4=C(C=C3)C5=C(N4C6=NC=CC(=C6)C(C)C)C=CC(=C5)C(C)(C)C)C)C7=CC=CC=C7.[Pt+2]
6-tert-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-(4-propan-2-ylpyridin-2-yl)-1H-carbazol-1-ide;platinum(2+)
null
null
null
null
InChI=1S/C23H18ClF3N4O3/c24-17-8-4-7-16(13-17)20(14-28-21(32)15-5-2-1-3-6-15)30-31-22(33)29-18-9-11-19(12-10-18)34-23(25,26)27/h1-13H,14H2,(H,28,32)(H2,29,31,33)
BICNLXANPHAEHZ-UHFFFAOYSA-N
FC(F)(F)OC1=CC=C(NC(=O)NN=C(CNC(=O)C2=CC=CC=C2)C2=CC(Cl)=CC=C2)C=C1
C23H18ClF3N4O3
FC(F)(F)OC1=CC=C(NC(=O)NN=C(CNC(=O)C2=CC=CC=C2)C2=CC(Cl)=CC=C2)C=C1
N-[2-(3-chlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]benzamide
N-[2-(3-chlorophenyl)-2-[({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)imino]ethyl]benzamide
{"alternativeParents":["CHEMONTID:0000178","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000321","CHEMONTID:0001099","CHEMONTID:0000115","CHEMONTID:0001030","CHEMONTID:0004160","CHEMONTID:0001663","CHEMONTID:0004150","CHEMONTID:0003940","CHEMONTID:0001831","CHEMONTID:0001516","CHEMONTID:0001517","CHEMONTID:000455...
{"ca":1,"ep":1,"us":1}
null
InChI=1S/C27H24F3N7O2/c1-14-10-18-22(33-14)26(36-23(34-18)20-21(16-8-9-16)31-13-32-25(20)38-3)39-12-15-4-6-17(7-5-15)24-35-19(11-37(24)2)27(28,29)30/h4-7,10-11,13,16,33H,8-9,12H2,1-3H3
BICNXQLVSGLWIL-UHFFFAOYSA-N
CC1=CC2=C(N1)C(=NC(=N2)C3=C(N=CN=C3OC)C4CC4)OCC5=CC=C(C=C5)C6=NC(=CN6C)C(F)(F)F
C27H24F3N7O2
CC1=CC2=C(N1)C(=NC(=N2)C3=C(N=CN=C3OC)C4CC4)OCC5=CC=C(C=C5)C6=NC(=CN6C)C(F)(F)F
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methyl-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5H-pyrrolo[3,2-d]pyrimidine
4-cyclopropyl-6-methoxy-5-[6-methyl-4-({4-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]phenyl}methoxy)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrimidine
null
null
null
InChI=1S/C25H25ClN2O2/c1-19(29)28(18-20-10-4-2-5-11-20)24(21-12-6-3-7-13-21)16-17-27-25(30)22-14-8-9-15-23(22)26/h2-15,24H,16-18H2,1H3,(H,27,30)
BICPRIXZWNYFPA-UHFFFAOYSA-N
CC(=O)N(CC1=CC=CC=C1)C(CCNC(=O)C1=C(Cl)C=CC=C1)C1=CC=CC=C1
C25H25ClN2O2
CC(=O)N(CC1=CC=CC=C1)C(CCNC(=O)C1=C(Cl)C=CC=C1)C1=CC=CC=C1
null
N-benzyl-N-{3-[(2-chlorophenyl)formamido]-1-phenylpropyl}acetamide
null
null
null
InChI=1S/C24H29NO2S2/c1-17(2)27-21-9-6-10-22(16-21)28-14-13-24(29-23-12-11-18(23)3)25-19-7-5-8-20(15-19)26-4/h5-10,13-18,23H,11-12H2,1-4H3/b14-13+,25-24?
BICYHLZUMKEUBC-MJEIWYIASA-N
COC1=CC=CC(=C1)N=C(SC1CCC1C)\C=C\SC1=CC(OC(C)C)=CC=C1
C24H29NO2S2
null
null
(2E)-N-(3-methoxyphenyl)-1-[(2-methylcyclobutyl)sulfanyl]-3-{[3-(propan-2-yloxy)phenyl]sulfanyl}prop-2-en-1-imine
null
null
null
InChI=1S/C17H20F4N2O4S/c1-23(2)16-22-10-11(24)12(25)13(27-15(10)28-16)14(17(19,20)21)26-7-8-5-3-4-6-9(8)18/h3-6,10-15,24-25H,7H2,1-2H3/t10-,11-,12+,13+,14-,15-/m1/s1
BIDHHVHQYNQWCC-PEZGRIKUSA-N
CN(C)C1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)[C@H](C(F)(F)F)OCC3=CC=CC=C3F)O)O
C17H20F4N2O4S
CN(C)C1=NC2C(C(C(OC2S1)C(C(F)(F)F)OCC3=CC=CC=C3F)O)O
(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-[(2-fluorophenyl)methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-[(2-fluorophenyl)methoxy]ethyl]-3aH,5H,6H,7H,7aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
null
{"us":1}
null
InChI=1S/C30H20O2/c31-20(19-27-23-11-3-1-9-21(23)22-10-2-4-12-24(22)27)17-18-30(32)28-15-7-5-13-25(28)26-14-6-8-16-29(26)30/h1-16,19-20,31-32H
BIDIRECVXNWEMT-UHFFFAOYSA-N
OC(C=C1C2=CC=CC=C2C2=CC=CC=C12)C#CC1(O)C2=CC=CC=C2C2=CC=CC=C12
C30H20O2
null
null
9-[4-(9H-fluoren-9-ylidene)-3-hydroxybut-1-yn-1-yl]-9H-fluoren-9-ol
null
null
null
InChI=1S/C39H33F3O3P2/c1-26-16-8-12-22-31(26)46(43,32-23-13-9-17-27(32)2)37-35(39(40,41)42)38(45-36(37)30-20-6-5-7-21-30)47(44,33-24-14-10-18-28(33)3)34-25-15-11-19-29(34)4/h5-25H,1-4H3
BIDJUTAPYRHRIA-UHFFFAOYSA-N
CC1=C(C=CC=C1)[P](=O)(C1=C(C(=C(O1)C1=CC=CC=C1)[P](=O)(C1=C(C)C=CC=C1)C1=C(C)C=CC=C1)C(F)(F)F)C1=C(C)C=CC=C1
C39H33F3O3P2
CC1=C(C=CC=C1)P(=O)(C1=C(C(=C(O1)C1=CC=CC=C1)P(=O)(C1=C(C)C=CC=C1)C1=C(C)C=CC=C1)C(F)(F)F)C1=C(C)C=CC=C1
null
2,4-bis[bis(2-methylphenyl)phosphoroso]-5-phenyl-3-(trifluoromethyl)furan
null
null
null
InChI=1S/4C5H7O2.Re.2Ru.4S/c4*1-4(6)3-5(2)7;;;;;;;/h4*3H,1-2H3;;;;;;;/q4*-1;+13;;;4*-2
BIDNKCMIYODVRI-UHFFFAOYSA-N
CC1=[O][Ru]23([S--][Re+13]4([S--]2)[S--][Ru]256([S--]4)[O]=C(C)[CH-]C(C)=[O]2)([O]=C(C)[CH-]1)[O]=C(C)[CH-]C(C)=[O]3.CC([CH-]C(C)=[O]5)=[O]6
C20H28O8ReRu2S4
null
null
2,4,12,14,17,19,24,26-octamethyl-1λ³,5λ³,11λ³,15λ³,16λ³,20λ³,23λ³,27λ³-octaoxa-7,9,21,22-tetrathia-6,10-diruthena-8-rhenatetraspiro[5.1.1.5¹⁰.5¹⁰.1⁸.1⁶.5⁶]heptacosa-1,4,11,14,16,19,23,26-octaene-8,8,8,8,8,8,8,8,8,8,8,8,8-tridecakis(ylium)-3,13,18,25-tetraid-7,7,9,9,21,21,22,22-octauide
null
null
null
InChI=1S/C20H27ClN6O4S/c1-31-19-13-18(27(23-19)15-4-5-16(21)17(22)12-15)20(28)24-25-9-6-14(7-10-25)26-8-2-3-11-32(26,29)30/h4-5,12-14H,2-3,6-11,22H2,1H3,(H,24,28)
BIDPNFFOUCNYCD-UHFFFAOYSA-N
COC1=NN(C(=C1)C(=O)NN1CCC(CC1)N1CCCC[S]1(=O)=O)C1=CC(N)=C(Cl)C=C1
C20H27ClN6O4S
null
null
1-(3-amino-4-chlorophenyl)-N-[4-(1,1-dioxo-1λ⁶,2-thiazinan-2-yl)piperidin-1-yl]-3-methoxy-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C23H21ClF2N2S3/c24-18-13-19(26)20(28-21(29)16-6-1-2-7-17(16)22(28)30)27(23(18)31)12-4-3-5-14-8-10-15(25)11-9-14/h8-11,13H,1-7,12H2
BIDSKKNZJXGSQY-UHFFFAOYSA-N
FC1=CC=C(CCCCN2C(=S)C(Cl)=CC(F)=C2N2C(=S)C3=C(CCCC3)C2=S)C=C1
C23H21ClF2N2S3
null
null
2-{5-chloro-3-fluoro-1-[4-(4-fluorophenyl)butyl]-6-sulfanylidene-1,6-dihydropyridin-2-yl}-2,3,4,5,6,7-hexahydro-1H-isoindole-1,3-dithione
null
null
null
InChI=1S/2C10H14N2O.4C3H6O2.2Cu/c2*1-3-12(4-2)10(13)9-6-5-7-11-8-9;4*1-2-3(4)5;;/h2*5-8H,3-4H2,1-2H3;4*2H2,1H3,(H,4,5);;/q;;;;;;2*+2/p-4
BIDVQMAUKIZEQT-UHFFFAOYSA-J
CCN(CC)C(=O)C1=C[N](=CC=C1)[Cu++]123[O-]\C(CC)=[O]/[Cu++]([O-]C(CC)=[O]1)([O-]\C(CC)=[O]/2)(\[O]=C(CC)/[O-]3)[N]1=CC=CC(=C1)C(=O)N(CC)CC |c:9,11,18,30,41,43,t:7,33,39,(,8.85,;1.23,8.13,;2.46,8.85,;2.46,10.26,;3.69,10.98,;3.17,7.61,;2.46,6.38,;4.59,7.61,;5.37,8.95,;6.91,8.94,;7.68,7.61,;6.91,6.27,;5.37,6.27,;6.91,11.79,...
C32H48Cu2N4O10
CCN(CC)C(=O)C1=C[N](=CC=C1)[Cu++]123[O-]C(CC)=[O][Cu++]([O-]C(CC)=[O]1)([O-]C(CC)=[O]2)([O]=C(CC)[O-]3)[N]1=CC=CC(=C1)C(=O)N(CC)CC
null
null
null
null
null
InChI=1S/C20H24F4N4O6/c1-5-32-19(30)34-12(2)28-11-25-27(3)18(28)26-17(29)13-7-8-14(21)16(15(13)20(22,23)24)33-10-6-9-31-4/h7-8,11-12H,5-6,9-10H2,1-4H3
BIDXMEYUVJPPDK-UHFFFAOYSA-N
CCOC(=O)OC(C)N1C=NN(C)C1=NC(=O)C1=C(C(OCCCOC)=C(F)C=C1)C(F)(F)F
C20H24F4N4O6
null
null
ethyl 1-(5-{[4-fluoro-3-(3-methoxypropoxy)-2-(trifluoromethyl)benzoyl]imino}-1-methyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)ethyl carbonate
null
null
null
InChI=1S/C35H37N3O12S2/c39-29(51-21-27(30(40)41)37-34(46)49-19-24-12-6-2-7-13-24)17-16-26(36-33(45)48-18-23-10-4-1-5-11-23)32(44)52-22-28(31(42)43)38-35(47)50-20-25-14-8-3-9-15-25/h1-15,26-28H,16-22H2,(H,36,45)(H,37,46)(H,38,47)(H,40,41)(H,42,43)/t26-,27-,28-/m0/s1
BIDXVOCIPQFICV-KCHLEUMXSA-N
OC(=O)[C@H](CSC(=O)CC[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)SC[C@H](NC(=O)OCC1=CC=CC=C1)C(O)=O)NC(=O)OCC1=CC=CC=C1
C35H37N3O12S2
null
null
(2R)-2-{[(benzyloxy)carbonyl]amino}-3-{[(2S)-2-{[(benzyloxy)carbonyl]amino}-5-{[(2R)-2-{[(benzyloxy)carbonyl]amino}-2-carboxyethyl]sulfanyl}-5-oxopentanoyl]sulfanyl}propanoic acid
null
null
null
InChI=1S/C17H15BrClN5O2S/c1-23-17(25)24(22-21-23)15-5-3-4-14(18)13(15)10-26-20-16(27-2)11-6-8-12(19)9-7-11/h3-9H,10H2,1-2H3
BIEGVDKVMWFVFB-UHFFFAOYSA-N
CSC(=NOCC1=C(C=CC=C1Br)N1N=NN(C)C1=O)C1=CC=C(Cl)C=C1
C17H15BrClN5O2S
null
null
1-{3-bromo-2-[({[(4-chlorophenyl)(methylsulfanyl)methylidene]amino}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H12F2N4/c1-7-13(17)8(2)19(18-7)6-10-11(14)3-9(5-16)4-12(10)15/h3-4H,6,17H2,1-2H3
BIEHIEKVZBEEAJ-UHFFFAOYSA-N
CC1=C(C(=NN1CC2=C(C=C(C=C2F)C#N)F)C)N
C13H12F2N4
CC1=C(C(=NN1CC2=C(C=C(C=C2F)C#N)F)C)N
4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]-3,5-difluorobenzonitrile
4-[(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-3,5-difluorobenzonitrile
null
{"wo":1,"cn":1,"ep":1}
null
InChI=1S/C19H31BO2/c1-14-9-11-15(12-10-14)16(13-17(2,3)4)20-21-18(5,6)19(7,8)22-20/h9-12,16H,13H2,1-8H3
BIEHUQBCFRNEFT-UHFFFAOYSA-N
CC1=CC=C(C=C1)C(CC(C)(C)C)B1OC(C)(C)C(C)(C)O1
C19H31BO2
null
null
2-[3,3-dimethyl-1-(4-methylphenyl)butyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
null
null
null
InChI=1S/C23H23ClF4N2O3S/c1-13(14-7-16(24)9-17(25)8-14)34(32,33)29-18-5-6-20-19(10-18)22(2,15-3-4-15)11-21(31)30(20)12-23(26,27)28/h5-10,13,15,29H,3-4,11-12H2,1-2H3
BIEIOMIPPJYESH-UHFFFAOYSA-N
CC(C1=CC(Cl)=CC(F)=C1)[S](=O)(=O)NC1=CC=C2N(CC(F)(F)F)C(=O)CC(C)(C3CC3)C2=C1
C23H23ClF4N2O3S
null
null
1-(3-chloro-5-fluorophenyl)-N-[4-cyclopropyl-4-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroquinolin-6-yl]ethane-1-sulfonamide
null
null
null
InChI=1S/C26H23F6NO/c1-15-22(12-19-10-11-20(25(27,28)29)13-21(19)26(30,31)32)33-23(18-8-9-18)16(2)24(15)34-14-17-6-4-3-5-7-17/h3-7,10-11,13,18H,8-9,12,14H2,1-2H3
BIEJLEGJZQWFKT-UHFFFAOYSA-N
CC1=C(OCC2=CC=CC=C2)C(C)=C(N=C1CC1=C(C=C(C=C1)C(F)(F)F)C(F)(F)F)C1CC1
C26H23F6NO
null
null
4-(benzyloxy)-2-{[2,4-bis(trifluoromethyl)phenyl]methyl}-6-cyclopropyl-3,5-dimethylpyridine
null
null
null
InChI=1S/C17H14N6S/c1-10-3-4-13-14(12-5-18-9-19-6-12)7-20-16(15(13)21-10)23-17-22-11(2)8-24-17/h3-9H,1-2H3,(H,20,22,23)
BIELDDKIPHZKDO-UHFFFAOYSA-N
CC1=NC2=C(C=C1)C(=CN=C2NC3=NC(=CS3)C)C4=CN=CN=C4
C17H14N6S
CC1=NC2=C(C=C1)C(=CN=C2NC3=NC(=CS3)C)C4=CN=CN=C4
4-methyl-N-(2-methyl-5-pyrimidin-5-yl-1,7-naphthyridin-8-yl)-1,3-thiazol-2-amine
2-methyl-N-(4-methyl-1,3-thiazol-2-yl)-5-(pyrimidin-5-yl)-1,7-naphthyridin-8-amine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004152","CHEMONTID:0000283","CHEMONTID:0002634","CHEMONTID:0000075","CHEMONTID:0003886","CHEMONTID:0004003","CHEMONTID:0004144","CHEMONTID:0002451","CHEMONTID:0004139","CHEMONTID:0004150"],"substituents":["Naphthyridine","2,4-disubstituted 1,3-thiazole","Methylp...
{"no":1,"jp":2,"wo":1,"ep":2,"ca":1,"us":2}
null
InChI=1S/C16H19ClF7NO2S/c1-3-11(12-6-5-10(17)9-25-12)13(4-2)28(26,27)8-7-14(18,19)15(20,21)16(22,23)24/h5-6,9,11,13H,3-4,7-8H2,1-2H3
BIELXJODJXNLPI-UHFFFAOYSA-N
CCC(C(CC)[S](=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)F)C1=CC=C(Cl)C=N1
C16H19ClF7NO2S
null
null
5-chloro-2-[4-(3,3,4,4,5,5,5-heptafluoropentanesulfonyl)hexan-3-yl]pyridine
null
null
null
InChI=1S/C19H11BrFN5O/c20-17-7-14(9-25-26-17)18-16(27-19-23-10-15(21)11-24-19)6-13(8-22-18)12-4-2-1-3-5-12/h1-11H
BIEQOSZLIXDMKP-UHFFFAOYSA-N
FC1=CN=C(OC2=C(N=CC(=C2)C2=CC=CC=C2)C2=CN=NC(Br)=C2)N=C1
C19H11BrFN5O
null
null
3-bromo-5-{3-[(5-fluoropyrimidin-2-yl)oxy]-5-phenylpyridin-2-yl}pyridazine
null
null
null
InChI=1S/C23H27F3N2O2S/c1-2-3-4-5-6-10-15-30-20-14-13-18(16-19(20)23(24,25)26)27-22(31)28-21(29)17-11-8-7-9-12-17/h7-9,11-14,16H,2-6,10,15H2,1H3,(H2,27,28,29,31)
BIEUNGIOJLDXAZ-UHFFFAOYSA-N
CCCCCCCCOC1=C(C=C(C=C1)NC(=S)NC(=O)C2=CC=CC=C2)C(F)(F)F
C23H27F3N2O2S
CCCCCCCCOC1=C(C=C(C=C1)NC(=S)NC(=O)C2=CC=CC=C2)C(F)(F)F
N-[[4-octoxy-3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
1-benzoyl-3-[4-(octyloxy)-3-(trifluoromethyl)phenyl]thiourea
null
null
null
InChI=1S/C24H38O11/c1-8-20(31-15-29-7)18(4)35-24(27)14-17(3)33-23(26)11-10-21(19(5)34-22(25)9-2)32-16-30-13-12-28-6/h8-11,17-21H,1-2,12-16H2,3-7H3/b11-10+/t17-,18-,19-,20+,21+/m0/s1
BIEVFUGYFMEJSI-SWMJAAJXSA-N
COCCOCO[C@H](\C=C\C(=O)O[C@@H](C)CC(=O)O[C@@H](C)[C@H](OCOC)C=C)[C@H](C)OC(=O)C=C
C24H38O11
COCCOCOC(C=CC(=O)OC(C)CC(=O)OC(C)C(OCOC)C=C)C(C)OC(=O)C=C
null
(2S)-4-{[(2S,3R)-3-(methoxymethoxy)pent-4-en-2-yl]oxy}-4-oxobutan-2-yl (2E,4R,5S)-4-[(2-methoxyethoxy)methoxy]-5-(prop-2-enoyloxy)hex-2-enoate
null
null
null
InChI=1S/C16H14N2O/c1-10-7-8-12-13(9-10)18-16(19)14(15(12)17)11-5-3-2-4-6-11/h2-9H,1H3,(H3,17,18,19)
BIEZTZUQKIAKED-UHFFFAOYSA-N
CC1=CC2=C(C=C1)C(=C(C(=O)N2)C3=CC=CC=C3)N
C16H14N2O
CC1=CC2=C(C=C1)C(=C(C(=O)N2)C3=CC=CC=C3)N
4-amino-7-methyl-3-phenyl-1H-quinolin-2-one
4-amino-7-methyl-3-phenyl-1,2-dihydroquinolin-2-one
{"alternativeParents":["CHEMONTID:0002317","CHEMONTID:0004537","CHEMONTID:0001716","CHEMONTID:0001715","CHEMONTID:0001160","CHEMONTID:0000283","CHEMONTID:0002279","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0004150","CHEMONTID:0002450","CHEMONTID:000455...
null
null
InChI=1S/C24H28N4O3/c1-3-28(18-6-4-7-19(14-18)31-2)24(30)21-9-5-8-20(21)23(29)27-15-16-10-12-17(13-11-16)22(25)26/h4,6-7,9-14,20H,3,5,8,15H2,1-2H3,(H3,25,26)(H,27,29)
BIFBYADJZPNSBE-UHFFFAOYSA-N
CCN(C1=CC(=CC=C1)OC)C(=O)C2=CCCC2C(=O)NCC3=CC=C(C=C3)C(=N)N
C24H28N4O3
CCN(C1=CC(=CC=C1)OC)C(=O)C2=CCCC2C(=O)NCC3=CC=C(C=C3)C(=N)N
1-N-[(4-carbamimidoylphenyl)methyl]-2-N-ethyl-2-N-(3-methoxyphenyl)cyclopent-2-ene-1,2-dicarboxamide
N1-[(4-carbamimidoylphenyl)methyl]-N2-ethyl-N2-(3-methoxyphenyl)cyclopent-2-ene-1,2-dicarboxamide
{"alternativeParents":["CHEMONTID:0003999","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001664","CHEMONTID:0002452","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0003152","CHEMONTID:0001045","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
null
null
InChI=1S/C36H34N2O6S/c1-4-43-27-18-24(19-28(20-27)44-5-2)30-21-37-32(36(41)38(30)25-13-15-26(42-3)16-14-25)34(40)31-33(39)22-11-12-23(17-22)35(31)45-29-9-7-6-8-10-29/h6-10,13-16,18-23H,4-5,11-12,17H2,1-3H3
BIFDMNZCJPCOFU-UHFFFAOYSA-N
CCOC1=CC(=CC(OCC)=C1)C1=CN=C(C(=O)C2=C(SC3=CC=CC=C3)C3CCC(C3)C2=O)C(=O)N1C1=CC=C(OC)C=C1
C36H34N2O6S
null
null
6-(3,5-diethoxyphenyl)-1-(4-methoxyphenyl)-3-[4-oxo-2-(phenylsulfanyl)bicyclo[3.2.1]oct-2-ene-3-carbonyl]-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C24H29NO7/c1-23(2,3)32-22(28)25-24(20(26)29-4,21(27)30-5)15-17-11-13-19(14-12-17)31-16-18-9-7-6-8-10-18/h6-14H,15-16H2,1-5H3,(H,25,28)
BIFDRHFXQRYEJO-UHFFFAOYSA-N
COC(=O)C(CC1=CC=C(OCC2=CC=CC=C2)C=C1)(NC(=O)OC(C)(C)C)C(=O)OC
C24H29NO7
null
null
1,3-dimethyl 2-{[4-(benzyloxy)phenyl]methyl}-2-{[(tert-butoxy)carbonyl]amino}propanedioate
null
null
null
InChI=1S/C22H20ClF2N5O2/c1-28-12-17(14-6-4-3-5-7-14)19(26-28)13-32-16-8-9-18(23)15(10-16)11-30-21(20(24)25)27-29(2)22(30)31/h3-10,12,20H,11,13H2,1-2H3
BIFJNZVZXJLIDS-UHFFFAOYSA-N
CN1C=C(C(COC2=CC(CN3C(=O)N(C)N=C3C(F)F)=C(Cl)C=C2)=N1)C1=CC=CC=C1
C22H20ClF2N5O2
null
null
4-({2-chloro-5-[(1-methyl-4-phenyl-1H-pyrazol-3-yl)methoxy]phenyl}methyl)-3-(difluoromethyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C19H16Cl2F3IN2O2S/c1-4-27-17(29)13(14(28)16(25)26-27)12-9-5-8(20)6-11(21)10(9)7-18(2,3)15(12)30-19(22,23)24/h5-6,28H,4,7H2,1-3H3
BIFKWFMXWKUCQJ-UHFFFAOYSA-N
CCN1N=C(I)C(O)=C(C1=O)C1=C(SC(F)(F)F)C(C)(C)CC2=C(Cl)C=C(Cl)C=C12
C19H16Cl2F3IN2O2S
null
null
4-{5,7-dichloro-3,3-dimethyl-2-[(trifluoromethyl)sulfanyl]-3,4-dihydronaphthalen-1-yl}-2-ethyl-5-hydroxy-6-iodo-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C41H25N3S/c1-3-10-26(11-4-1)27-18-21-30(22-19-27)40-42-39(29-12-5-2-6-13-29)43-41(44-40)33-16-9-14-28-20-23-31-24-35-32-15-7-8-17-36(32)45-37(35)25-34(31)38(28)33/h1-25H
BIFNLUVONQVPIC-UHFFFAOYSA-N
S1C2=CC=CC=C2C2=CC3=CC=C4C=CC=C(C5=NC(=NC(=N5)C5=CC=C(C=C5)C5=CC=CC=C5)C5=CC=CC=C5)C4=C3C=C12
C41H25N3S
null
null
2-{[1,1'-biphenyl]-4-yl}-4-phenyl-6-{10-thiapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-15-yl}-1,3,5-triazine
null
null
null
InChI=1S/C10H11FN4/c1-7-14-10(6-15(7)12-2)8-3-9(11)5-13-4-8/h3-6,12H,1-2H3
BIFOWBVVTRGMQK-UHFFFAOYSA-N
CNN1C=C(N=C1C)C1=CN=CC(F)=C1
C10H11FN4
CC1=NC(=CN1NC)C2=CC(=CN=C2)F
4-(5-fluoropyridin-3-yl)-N,2-dimethylimidazol-1-amine
4-(5-fluoropyridin-3-yl)-N,2-dimethyl-1H-imidazol-1-amine
null
{"ca":1,"cn":1,"ep":2,"jp":3,"us":6,"wo":2}
null
InChI=1S/C19H26N6O2S2/c1-6-15(16(23-27-3)11-12-28-4)21-20-13-14-9-7-8-10-17(14)25-18(29-5)22-24(2)19(25)26/h7-10,13H,6,11-12H2,1-5H3/b20-13+,21-15+,23-16+
BIFSYNFVERQDEU-OOCUCWQCSA-N
CC/C(=N\N=C\C1=C(C=CC=C1)N1C(=O)N(C)N=C1SC)/C(/CCSC)=N/OC
C19H26N6O2S2
CCC(=NN=CC1=C(C=CC=C1)N1C(=O)N(C)N=C1SC)C(CCSC)=NOC
null
4-{2-[(1E)-[(E)-2-[(4E)-4-(methoxyimino)-6-(methylsulfanyl)hexan-3-ylidene]hydrazin-1-ylidene]methyl]phenyl}-1-methyl-3-(methylsulfanyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C11H10ClF3N2O2/c12-8-3-1-7(2-4-8)10(19)16-5-9(18)17-6-11(13,14)15/h1-4H,5-6H2,(H,16,19)(H,17,18)
BIFUFAHRSVLONH-UHFFFAOYSA-N
C1=CC(=CC=C1C(=O)NCC(=O)NCC(F)(F)F)Cl
C11H10ClF3N2O2
O=C(CNC(=O)c1ccc(Cl)cc1)NCC(F)(F)F
4-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
2-[(4-chlorophenyl)formamido]-N-(2,2,2-trifluoroethyl)acetamide
{"alternativeParents":["CHEMONTID:0001189","CHEMONTID:0002309","CHEMONTID:0003100","CHEMONTID:0000321","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0001663","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:000102...
null
null
InChI=1S/C16H10BrCl3FN3/c1-7-3-9(4-14(20)22-7)24-15(8(2)23-16(24)17)10-5-12(19)13(21)6-11(10)18/h3-6H,1-2H3
BIFWVYQCNUFQBX-UHFFFAOYSA-N
CC1=C(N(C(Br)=N1)C1=CC(Cl)=NC(C)=C1)C1=C(Cl)C=C(F)C(Cl)=C1
C16H10BrCl3FN3
null
null
4-[2-bromo-5-(2,5-dichloro-4-fluorophenyl)-4-methyl-1H-imidazol-1-yl]-2-chloro-6-methylpyridine
null
null
null
InChI=1S/C18H20F2N2OS/c1-11-16(12-7-5-4-6-8-12)18(22(2)21-11)24-17-14(19)9-13(23-3)10-15(17)20/h7,9-10H,4-6,8H2,1-3H3
BIFYIASOOWCFMP-UHFFFAOYSA-N
COC1=CC(F)=C(SC2=C(C(C)=NN2C)C2=CCCCC2)C(F)=C1
C18H20F2N2OS
null
null
4-(cyclohex-1-en-1-yl)-5-[(2,6-difluoro-4-methoxyphenyl)sulfanyl]-1,3-dimethyl-1H-pyrazole
null
null
null
InChI=1S/C31H42N2O5/c1-22-20-33(16-15-31(22,5)26-14-10-13-24(18-26)29(36)37-6)21-25(17-23-11-8-7-9-12-23)28(35)32-19-27(34)38-30(2,3)4/h7-14,18,22,25H,15-17,19-21H2,1-6H3,(H,32,35)/t22-,25-,31+/m0/s1
BIGFMVPHPLCDIC-DINANHODSA-N
COC(=O)C1=CC=CC(=C1)[C@]1(C)CCN(C[C@H](CC2=CC=CC=C2)C(=O)NCC(=O)OC(C)(C)C)C[C@@H]1C
C31H42N2O5
COC(=O)C1=CC=CC(=C1)C1(C)CCN(CC(CC2=CC=CC=C2)C(=O)NCC(=O)OC(C)(C)C)CC1C
null
methyl 3-[(3R,4R)-1-[(2S)-2-benzyl-2-{[2-(tert-butoxy)-2-oxoethyl]carbamoyl}ethyl]-3,4-dimethylpiperidin-4-yl]benzoate
null
null
null
InChI=1S/C13H26O2/c1-5-9-12(10-6-2)15-13(14)11(7-3)8-4/h11-12H,5-10H2,1-4H3
BIGGXOMPYVEAQL-UHFFFAOYSA-N
CCCC(CCC)OC(=O)C(CC)CC
C13H26O2
CCCC(CCC)OC(=O)C(CC)CC
heptan-4-yl 2-ethylbutanoate
heptan-4-yl 2-ethylbutanoate
{"alternativeParents":["CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000324","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0000324","substituents":["Fatty aci...
null
null
InChI=1S/C23H38O3/c1-14(12-21(25)26)18-6-7-19-17-5-4-15-13-16(24)8-10-22(15,2)20(17)9-11-23(18,19)3/h14-20,24H,4-13H2,1-3H3,(H,25,26)
BIGINLZPDKMEPQ-UHFFFAOYSA-N
CC(CC(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
C23H38O3
null
null
3-{7-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}butanoic acid
null
null
null
InChI=1S/C49H32NO2P/c51-53(37-16-6-2-7-17-37,38-18-8-3-9-19-38)39-30-28-34(29-31-39)33-24-26-36(27-25-33)49-42-32-45-48(41-21-11-13-23-44(41)52-45)46(35-14-4-1-5-15-35)47(42)40-20-10-12-22-43(40)50-49/h1-32H
BIGIQJJIPMISEP-UHFFFAOYSA-N
O=[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=C2C=C3OC4=CC=CC=C4C3=C(C3=CC=CC=C3)C2=C2C=CC=CC2=N1
C49H32NO2P
C1=CC=C(C=C1)C2=C3C4=CC=CC=C4N=C(C3=CC5=C2C6=CC=CC=C6O5)C7=CC=C(C=C7)C8=CC=C(C=C8)P(=O)(C9=CC=CC=C9)C1=CC=CC=C1
14-[4-(4-diphenylphosphorylphenyl)phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
14-[4'-(diphenylphosphoroso)-[1,1'-biphenyl]-4-yl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁶,²¹]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
null
null
null
InChI=1S/C23H36N2O5S/c1-23(2,3)30-22(26)24-13-10-18(11-14-24)7-6-16-29-21-9-5-8-19-17-25(31(4,27)28)15-12-20(19)21/h5,8-9,18H,6-7,10-17H2,1-4H3
BIGLAPZVYMKUTG-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCC(CCCOC2=C3CCN(CC3=CC=C2)[S](C)(=O)=O)CC1
C23H36N2O5S
CC(C)(C)OC(=O)N1CCC(CC1)CCCOC2=CC=CC3=C2CCN(C3)S(=O)(=O)C
tert-butyl 4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]propyl]piperidine-1-carboxylate
tert-butyl 4-{3-[(2-methanesulfonyl-1,2,3,4-tetrahydroisoquinolin-5-yl)oxy]propyl}piperidine-1-carboxylate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002411","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0001585","CHEMONTID:0004439","CHEMONTID:0001157","CHEMONTID:0001162","CHEMONTID:0002452","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Tetrahydroisoqui...
{"wo":2,"ca":1}
null
InChI=1S/C26H19F2N5O4S3/c1-38-26-30-22(23(39-26)13-4-3-5-14(8-13)24-31-25(35)33-32-24)20(34)11-17-18(27)9-15(10-19(17)28)16-6-7-29-12-21(16)40(2,36)37/h3-10,12H,11H2,1-2H3,(H2,31,32,33,35)
BIGNKVCOFOJAJB-UHFFFAOYSA-N
CSC1=NC(C(=O)CC2=C(F)C=C(C=C2F)C2=CC=NC=C2[S](C)(=O)=O)=C(S1)C1=CC(=CC=C1)C1=NNC(=O)N1
C26H19F2N5O4S3
null
null
3-[3-(4-{2-[2,6-difluoro-4-(3-methanesulfonylpyridin-4-yl)phenyl]acetyl}-2-(methylsulfanyl)-1,3-thiazol-5-yl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C29H35N5O3Si/c1-5-12-22-26-27(33-28(30)32-22)34(19-31-26)25-17-23(35)24(37-25)18-36-38(29(2,3)4,20-13-8-6-9-14-20)21-15-10-7-11-16-21/h5-16,19,23-25,35H,17-18H2,1-4H3,(H2,30,32,33)/t23-,24+,25+/m0/s1
BIGPWMBNQBMZGB-ISJGIBHGSA-N
CC=CC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO[Si](C4=CC=CC=C4)(C4=CC=CC=C4)C(C)(C)C)O3)C2=NC(N)=N1
C29H35N5O3Si
CC=CC1=C2N=CN(C3CC(O)C(CO[Si](C4=CC=CC=C4)(C4=CC=CC=C4)C(C)(C)C)O3)C2=NC(N)=N1
null
(2R,3S,5R)-5-[2-amino-6-(prop-1-en-1-yl)-9H-purin-9-yl]-2-{[(tert-butyldiphenylsilyl)oxy]methyl}oxolan-3-ol
null
null
null
InChI=1S/C16H22ClN3/c1-12(2)6-7-14-10-13(3)11-15(17)16(14)18-19-20-8-4-5-9-20/h6,10-11H,4-5,7-9H2,1-3H3/b19-18+
BIGVIMKOKPUGIU-VHEBQXMUSA-N
CC(C)=CCC1=C(\N=N\N2CCCC2)C(Cl)=CC(C)=C1
C16H22ClN3
null
null
1-[(E)-2-[2-chloro-4-methyl-6-(3-methylbut-2-en-1-yl)phenyl]diazen-1-yl]pyrrolidine
null
null
null
InChI=1S/C18H16N2O/c1-17(12-19,13-8-4-3-5-9-13)18(2)14-10-6-7-11-15(14)20-16(18)21/h3-11H,1-2H3,(H,20,21)/t17-,18-/m0/s1
BIGWVOSYQVKXNI-ROUUACIJSA-N
C[C@](C#N)(C1=CC=CC=C1)[C@]1(C)C(=O)NC2=CC=CC=C12
C18H16N2O
null
null
(2S)-2-[(3R)-3-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl]-2-phenylpropanenitrile
null
null
null
InChI=1S/C24H20F5N7O3S/c25-22(26)38-21-10-19(24(27,28)29)32-36(21)12-20(37)34-5-7-35(8-6-34)23-31-17(13-40-23)16-9-18(39-33-16)15-4-2-1-3-14(15)11-30/h1-4,10,13,18,22H,5-9,12H2/t18-/m1/s1
BIGZCNUXWCCICY-GOSISDBHSA-N
FC(F)OC1=CC(=NN1CC(=O)N1CCN(CC1)C1=NC(=CS1)C1=NO[C@H](C1)C1=C(C=CC=C1)C#N)C(F)(F)F
C24H20F5N7O3S
null
null
2-[(5R)-3-[2-(4-{2-[5-(difluoromethoxy)-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}piperazin-1-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile
null
null
null
InChI=1S/C10H12O4/c1-10(5-11)4-2-3-6-7(10)9(13)14-8(6)12/h2,4,6-7,11H,3,5H2,1H3
BIHCZZKNXZVXLP-UHFFFAOYSA-N
CC1(CO)C=CCC2C1C(=O)OC2=O
C10H12O4
null
null
4-(hydroxymethyl)-4-methyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1,3-dione
null
null
null
InChI=1S/C34H34N8O4.ClH/c1-21-28-15-31(37-19-29(28)27-8-7-25(14-30(27)46-21)41-9-3-6-33(41)44)38-24-13-26(18-36-17-24)42-11-10-40(34(42)45)20-22-4-2-5-23(12-22)39-32(43)16-35;/h2,4-5,7-8,12-15,17-19,21H,3,6,9-11,16,20,35H2,1H3,(H,37,38)(H,39,43);1H
BIHDXRLWYKIQBZ-UHFFFAOYSA-N
Cl.CC1OC2=CC(=CC=C2C2=CN=C(NC3=CN=CC(=C3)N3CCN(CC4=CC(NC(=O)CN)=CC=C4)C3=O)C=C12)N1CCCC1=O
C34H35ClN8O4
null
null
2-amino-N-(3-{[3-(5-{[5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl]amino}pyridin-3-yl)-2-oxoimidazolidin-1-yl]methyl}phenyl)acetamide hydrochloride
null
null
null
InChI=1S/C18H18F6N2O2S/c1-12-4-6-14(7-5-12)29(27,28)26-15(25-18(22,23)24)13(11-17(19,20)21)10-16(26)8-2-3-9-16/h4-7,11H,2-3,8-10H2,1H3/b13-11+,25-15+
BIHFYQQLMKPTJG-ZADDSPCNSA-N
CC1=CC=C(C=C1)[S](=O)(=O)N1\C(=N\C(F)(F)F)\C(\CC11CCCC1)=C\C(F)(F)F
C18H18F6N2O2S
CC1=CC=C(C=C1)S(=O)(=O)N1C(=NC(F)(F)F)C(CC11CCCC1)=CC(F)(F)F
null
1,1,1-trifluoro-N-[(2E,3E)-1-(4-methylbenzenesulfonyl)-3-(2,2,2-trifluoroethylidene)-1-azaspiro[4.4]nonan-2-ylidene]methanamine
null
null
null
InChI=1S/C25H22BrF9IN5O4S/c1-3-7-39(8-4-2)46(43,44)21-19(38-18-6-5-13(26)11-40(18)21)41-12-37-16-10-15(36)17(9-14(16)20(41)42)45-25(34,35)23(29,30)22(27,28)24(31,32)33/h5-6,9-11,37H,3-4,7-8,12H2,1-2H3
BIHGPNOIDLAKCU-UHFFFAOYSA-N
CCCN(CCC)[S](=O)(=O)C1=C(N=C2C=CC(Br)=CN12)N1CNC2=CC(I)=C(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C2C1=O
C25H22BrF9IN5O4S
null
null
6-bromo-2-[7-iodo-6-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-4-oxo-1,2,3,4-tetrahydroquinazolin-3-yl]-N,N-dipropylimidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C21H16F5N5O3S2/c1-10-7-11(17-18(35-3)36-19(23)27-17)13(22)8-16(10)33-9-12-14(31-20(32)30(2)28-29-31)5-4-6-15(12)34-21(24,25)26/h4-8H,9H2,1-3H3
BIHLGYANTRXTNZ-UHFFFAOYSA-N
CSC1=C(N=C(F)S1)C1=CC(C)=C(OCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)C=C1F
C21H16F5N5O3S2
null
null
1-[2-({5-fluoro-4-[2-fluoro-5-(methylsulfanyl)-1,3-thiazol-4-yl]-2-methylphenoxy}methyl)-3-(trifluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H33B3O3/c1-19(2)22-7-13-25(14-8-22)28-31-29(26-15-9-23(10-16-26)20(3)4)33-30(32-28)27-17-11-24(12-18-27)21(5)6/h7-21H,1-6H3
BIHMSSSEDKILFK-UHFFFAOYSA-N
CC(C)C1=CC=C(C=C1)B1OB(OB(O1)C1=CC=C(C=C1)C(C)C)C1=CC=C(C=C1)C(C)C
C27H33B3O3
null
null
tris[4-(propan-2-yl)phenyl]-1,3,5,2,4,6-trioxatriborinane
null
null
null
InChI=1S/3C30H23N2.Ir/c1-19-15-26-24-11-7-8-12-25(24)30-31-13-14-32(30)29(26)27(16-19)28-20(2)17-23(18-21(28)3)22-9-5-4-6-10-22;2*1-19-13-14-25-24-11-7-8-12-26(24)30-31-18-28(32(30)27(25)15-19)29-20(2)16-23(17-21(29)3)22-9-5-4-6-10-22;/h3*4-11,13-18H,1-3H3;/q3*-1;+3
BIHMTQAQZMTOJL-UHFFFAOYSA-N
C1(C)=CC=C2C(=C1)N1C(C3=C(C)C=C(C4=CC=CC=C4)C=C3C)=C[N]3=C1C1=C2C=CC=[C-]1[Ir+3]3123[C-]4=CC=CC5=C4C4=[N]1C=CN4C1=C(C4=C(C)C=C(C6=CC=CC=C6)C=C4C)C=C(C)C=C51.C1(C)=CC=C4C(=C1)N1C(C5=C(C)C=C(C6=CC=CC=C6)C=C5C)=C[N]2=C1C1=C4C=CC=[C-]31
C90H69IrN6
null
null
null
null
null
null
InChI=1S/C17H10F3N7O/c1-2-11-9-27(26-25-11)15-12(6-22)13(17(18,19)20)3-4-14(15)28-16-23-7-10(5-21)8-24-16/h3-4,7-9H,2H2,1H3
BIHRBSBXUAYMSD-UHFFFAOYSA-N
CCC1=CN(N=N1)C1=C(OC2=NC=C(C=N2)C#N)C=CC(=C1C#N)C(F)(F)F
C17H10F3N7O
null
null
2-[3-cyano-2-(4-ethyl-1H-1,2,3-triazol-1-yl)-4-(trifluoromethyl)phenoxy]pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C21H21N5O2/c1-2-19(27)25-12-9-16(10-13-25)26-18-8-4-3-7-17(18)23-21(26)24-20(28)15-6-5-11-22-14-15/h2-8,11,14,16H,1,9-10,12-13H2,(H,23,24,28)
BIHSHFCKGAZEGF-UHFFFAOYSA-N
C=CC(=O)N1CCC(CC1)N1C(NC(=O)C2=CN=CC=C2)=NC2=CC=CC=C12
C21H21N5O2
C=CC(=O)N1CCC(CC1)N2C3=CC=CC=C3N=C2NC(=O)C4=CN=CC=C4
N-[1-(1-prop-2-enoylpiperidin-4-yl)benzimidazol-2-yl]pyridine-3-carboxamide
N-{1-[1-(prop-2-enoyl)piperidin-4-yl]-1H-1,3-benzodiazol-2-yl}pyridine-3-carboxamide
{"alternativeParents":["CHEMONTID:0002253","CHEMONTID:0000335","CHEMONTID:0002311","CHEMONTID:0002448","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0004450","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000294","...
{"jp":1,"us":1}
null
InChI=1S/C32H32ClN9/c33-30-29-28(42(39-30)26-6-3-5-21(16-26)31-36-32(34)38-37-31)18-40(19-35-29)23-10-8-20(9-11-23)27-7-2-1-4-22(27)17-41(24-12-13-24)25-14-15-25/h1-11,16,24-25,35H,12-15,17-19H2,(H3,34,36,37,38)
BIHXCQCEKSEFIE-UHFFFAOYSA-N
NC1=NN=C(N1)C1=CC=CC(=C1)N1N=C(Cl)C2=C1CN(CN2)C1=CC=C(C=C1)C1=C(CN(C2CC2)C2CC2)C=CC=C1
C32H32ClN9
NC1=NN=C(N1)C1=CC=CC(=C1)N1N=C(Cl)C2=C1CN(CN2)C1=CC=C(C=C1)C1=C(CN(C2CC2)C2CC2)C=CC=C1
null
5-[3-(3-chloro-6-{2'-[(dicyclopropylamino)methyl]-[1,1'-biphenyl]-4-yl}-1H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidin-1-yl)phenyl]-4H-1,2,4-triazol-3-amine
null
null
null
InChI=1S/C22H16Cl2F6N6O3S/c1-34-19(24)18(39-22(28,29)30)17(31-34)10-7-15(38-3)16(8-12(10)21(25,26)27)40-9-11-13(23)5-4-6-14(11)36-20(37)35(2)32-33-36/h4-8H,9H2,1-3H3
BIHXPHZVQWFOMJ-UHFFFAOYSA-N
COC1=CC(C2=NN(C)C(Cl)=C2OC(F)(F)F)=C(C=C1SCC1=C(C=CC=C1Cl)N1N=NN(C)C1=O)C(F)(F)F
C22H16Cl2F6N6O3S
null
null
1-{3-chloro-2-[({4-[5-chloro-1-methyl-4-(trifluoromethoxy)-1H-pyrazol-3-yl]-2-methoxy-5-(trifluoromethyl)phenyl}sulfanyl)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H12Cl2O4/c1-7-10-4-3-9(19-8(2)17)5-12(10)20-14(18)11(7)6-13(15)16/h3-5,13H,6H2,1-2H3
BIHXTLUPWNHPOV-UHFFFAOYSA-N
CC(=O)OC1=CC=C2C(C)=C(CC(Cl)Cl)C(=O)OC2=C1
C14H12Cl2O4
CC(=O)OC1=CC=C2C(C)=C(CC(Cl)Cl)C(=O)OC2=C1
null
3-(2,2-dichloroethyl)-4-methyl-2-oxo-2H-chromen-7-yl acetate
null
null
null