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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/C18H15F3IN5O/c1-11(25-17(28)13-4-2-3-5-15(13)22)8-16-14(18(19,20)21)9-12(10-23-16)27-7-6-24-26-27/h2-7,9-11H,8H2,1H3,(H,25,28)
BFTBYYFUELKCKO-UHFFFAOYSA-N
CC(CC1=C(C=C(C=N1)N1C=CN=N1)C(F)(F)F)NC(=O)C1=C(I)C=CC=C1
C18H15F3IN5O
null
null
2-iodo-N-{1-[5-(1H-1,2,3-triazol-1-yl)-3-(trifluoromethyl)pyridin-2-yl]propan-2-yl}benzamide
null
null
null
InChI=1S/C15H13NO3/c16-14(17)10-11-6-8-13(9-7-11)19-15(18)12-4-2-1-3-5-12/h1-9H,10H2,(H2,16,17)
BFTIKRCPBZBLNI-UHFFFAOYSA-N
NC(=O)CC1=CC=C(OC(=O)C2=CC=CC=C2)C=C1
C15H13NO3
null
null
4-(carbamoylmethyl)phenyl benzoate
null
{"ep":1,"no":1,"wo":1}
null
InChI=1S/C54H40N2/c1-54(2,3)39-30-27-35(28-31-39)50-42-17-7-9-19-44(42)51(45-20-10-8-18-43(45)50)38-26-25-37-34-41(32-29-36(37)33-38)56-49-24-14-12-22-47(49)52-46-21-11-13-23-48(46)55(53(52)56)40-15-5-4-6-16-40/h4-34H,1-3H3
BFTIRTWVOGDHBN-UHFFFAOYSA-N
CC(C)(C)C1=CC=C(C=C1)C1=C2C=CC=CC2=C(C2=CC3=C(C=C2)C=C(C=C3)N2C3=CC=CC=C3C3=C2N(C2=CC=CC=C32)C2=CC=CC=C2)C2=C1C=CC=C2
C54H40N2
null
null
8-{6-[10-(4-tert-butylphenyl)anthracen-9-yl]naphthalen-2-yl}-10-phenyl-8,10-diazatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]hexadeca-1(9),2,4,6,11,13,15-heptaene
null
null
null
InChI=1S/C11H14N6/c1-11(2,3)6-17-5-7-8(4-12)14-10(13)15-9(7)16-17/h5H,6H2,1-3H3,(H2,13,15,16)
BFTIXGCVGNLOID-UHFFFAOYSA-N
CC(C)(C)CN1C=C2C(=N1)N=C(N)N=C2C#N
C11H14N6
null
null
6-amino-2-(2,2-dimethylpropyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
null
null
null
InChI=1S/C21H25N9O4S2/c1-22-10-13-5-6-15(34-2)9-16(13)30-17(26-20(28-30)35-3)18(31)27-19-24-11-14(12-25-19)29-8-7-23-21(29)36(4,32)33/h5-9,11-12,17,22H,10H2,1-4H3,(H,26,28)(H,24,25,27,31)
BFTJYJDPPZONEO-UHFFFAOYSA-N
CNCC1=C(C=C(OC)C=C1)N1N=C(NC1C(=O)NC1=NC=C(C=N1)N1C=CN=C1[S](C)(=O)=O)SC
C21H25N9O4S2
null
null
N-[5-(2-methanesulfonyl-1H-imidazol-1-yl)pyrimidin-2-yl]-1-{5-methoxy-2-[(methylamino)methyl]phenyl}-3-(methylsulfanyl)-4,5-dihydro-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C15H14ClIO.CHF3O3S/c1-9-6-10(2)15(11(3)7-9)17-13-5-4-12(16)8-14(13)18;2-1(3,4)8(5,6)7/h4-8H,1-3H3;(H,5,6,7)
BFTKKGFDKRDHKM-UHFFFAOYSA-N
[O-][S](=O)(=O)C(F)(F)F.CC1=CC(C)=C([I+]C2=C(O)C=C(Cl)C=C2)C(C)=C1
C16H15ClF3IO4S
[O-]S(=O)(=O)C(F)(F)F.CC1=CC(C)=C([I+]C2=C(O)C=C(Cl)C=C2)C(C)=C1
null
(4-chloro-2-hydroxyphenyl)(2,4,6-trimethylphenyl)iodanium trifluoromethanesulfonate
null
null
null
InChI=1S/C30H32N2O4S/c1-30(2,3)36-29(34)32-25(28-31-26(19-33)27(37-28)23-12-8-5-9-13-23)18-21-14-16-24(17-15-21)35-20-22-10-6-4-7-11-22/h4-17,25,33H,18-20H2,1-3H3,(H,32,34)/t25-/m0/s1
BFTKMMZIMNBSQO-VWLOTQADSA-N
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(OCC2=CC=CC=C2)C=C1)C1=NC(CO)=C(S1)C1=CC=CC=C1
C30H32N2O4S
null
null
tert-butyl N-[(1S)-2-[4-(benzyloxy)phenyl]-1-[4-(hydroxymethyl)-5-phenyl-1,3-thiazol-2-yl]ethyl]carbamate
null
null
null
InChI=1S/C16H10FN3O5/c17-11-5-4-8(6-10(11)16(22)23)7-12-14-9(15(21)19-18-12)2-1-3-13(14)20(24)25/h1-6H,7H2,(H,19,21)(H,22,23)
BFTOCNHEKWQVRU-UHFFFAOYSA-N
OC(=O)C1=C(F)C=CC(CC2=NNC(=O)C3=CC=CC(=C23)[N](=O)=O)=C1
C16H10FN3O5
C1=CC2=C(C(=C1)[N+](=O)[O-])C(=NNC2=O)CC3=CC(=C(C=C3)F)C(=O)O
2-fluoro-5-[(8-nitro-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
2-fluoro-5-[(8-nitro-4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoic acid
{"intermediateNodes":["CHEMONTID:0000207"],"alternativeParents":["CHEMONTID:0003101","CHEMONTID:0003097","CHEMONTID:0002565","CHEMONTID:0003072","CHEMONTID:0000321","CHEMONTID:0004612","CHEMONTID:0001100","CHEMONTID:0000208","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0003888","CHEMONTID:0000160","CHEMONTID:0001...
{"in":1,"wo":1,"ep":1,"ca":1,"us":3}
null
InChI=1S/C28H36ClN7O2/c1-35-26(32-33-34-35)22-11-12-24(25(17-22)38-2)30-27(37)31-28(13-5-6-14-28)19-36-15-7-8-20(18-36)16-21-9-3-4-10-23(21)29/h3-4,9-12,17,20H,5-8,13-16,18-19H2,1-2H3,(H2,30,31,37)
BFTQBHSOKROEKX-UHFFFAOYSA-N
COC1=C(NC(=O)NC2(CN3CCCC(CC4=C(Cl)C=CC=C4)C3)CCCC2)C=CC(=C1)C1=NN=NN1C
C28H36ClN7O2
null
null
3-[1-({3-[(2-chlorophenyl)methyl]piperidin-1-yl}methyl)cyclopentyl]-1-[2-methoxy-4-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)phenyl]urea
null
null
null
InChI=1S/C49H49N4O10P/c1-30(62-48-44(52-31(2)55)46(58)45(57)41(28-54)63-48)43(53-49(60)61-29-39-37-24-14-12-22-35(37)36-23-13-15-25-38(36)39)47(59)51-27-40(56)42(26-50)64(32-16-6-3-7-17-32,33-18-8-4-9-19-33)34-20-10-5-11-21-34/h3-25,30,39,41,43-46,48,54,57-58H,27-29H2,1-2H3,(H,51,59)(H,52,55)(H,53,60)/t30-,41-,43+,44-,...
BFTRZIMHXYTGEL-XPXVAWTDSA-N
C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C12)C(=O)NCC(=O)C(C#N)=[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C49H49N4O10P
CC(OC1OC(CO)C(O)C(O)C1NC(C)=O)C(NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C12)C(=O)NCC(=O)C(C#N)=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
null
(9H-fluoren-9-yl)methyl N-[(1S,2R)-1-{[3-cyano-2-oxo-3-(triphenyl-λ⁵-phosphanylidene)propyl]carbamoyl}-2-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl]carbamate
null
null
null
InChI=1S/C18H23N5O6/c1-22(10-25)17-13(16(19)21-28-8-11-5-3-2-4-6-11)20-9-23(17)18-15(27)14(26)12(7-24)29-18/h2-6,9-10,12,14-15,18,24,26-27H,7-8H2,1H3,(H2,19,21)/t12-,14-,15-,18-/m1/s1
BFTWFMAPZWPKDY-SCFUHWHPSA-N
CN(C=O)C1=C(N=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(=N)NOCC1=CC=CC=C1
C18H23N5O6
CN(C=O)C1=C(N=CN1C1OC(CO)C(O)C1O)C(=N)NOCC1=CC=CC=C1
null
N-{4-[N-(benzyloxy)carbamimidoyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazol-5-yl}-N-methylformamide
null
null
null
InChI=1S/C13H24O/c1-4-5-6-7-12-11(10(2)3)8-9-13(12)14/h10-12H,4-9H2,1-3H3/t11-,12-/m0/s1
BFTYQBGCBWDMTP-XXCBQWOASA-N
CCCCC[C@H]1[C@@H](CCC1=O)C(C)C
C13H24O
null
null
(2S,3S)-2-pentyl-3-(propan-2-yl)cyclopentan-1-one
null
null
null
InChI=1S/C20H22F4N8O2S/c1-5-15-14(21)10-25-31(15)17(20(22,23)24)26-27-18(35-6-2)34-11-13-12(3)8-7-9-16(13)32-19(33)30(4)28-29-32/h7-10H,5-6,11H2,1-4H3
BFUABWGUAXIJKW-UHFFFAOYSA-N
CCSC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(N1N=CC(F)=C1CC)C(F)(F)F
C20H22F4N8O2S
null
null
1-{2-[({2-[1-(5-ethyl-4-fluoro-1H-pyrazol-1-yl)-2,2,2-trifluoroethylidene]hydrazin-1-ylidene}(ethylsulfanyl)methoxy)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)
BFUAJTIVTIKBSB-UHFFFAOYSA-N
CNC1C(OC2C(OC3C(O)C(O)C(NC(N)=N)C(O)C3NC(N)=N)OC(C)C2(O)C=O)OC(CO)C(O)C1O[P](O)(O)=O
C21H40N7O15P
CNC1C(OC2C(OC3C(O)C(O)C(NC(N)=N)C(O)C3NC(N)=N)OC(C)C2(O)C=O)OC(CO)C(O)C1OP(O)(O)=O
[2-[2-[2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-4-yl] dihydrogen phosphate
{[2-({2-[(2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl)oxy]-4-formyl-4-hydroxy-5-methyloxolan-3-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-4-yl]oxy}phosphonic acid
{"alternativeParents":["CHEMONTID:0002207","CHEMONTID:0002647","CHEMONTID:0003458","CHEMONTID:0002509","CHEMONTID:0002012","CHEMONTID:0001540","CHEMONTID:0002648","CHEMONTID:0001670","CHEMONTID:0000375","CHEMONTID:0001656","CHEMONTID:0003152","CHEMONTID:0003633","CHEMONTID:0002228","CHEMONTID:0002286","CHEMONTID:000414...
null
null
InChI=1S/C50H79N15O20/c1-5-24(4)40(48(83)61-30(49(84)85)13-15-38(74)75)64-36(71)20-57-43(78)32(21-66)63-47(82)39(23(2)3)65-45(80)31(18-34(52)69)62-46(81)33(22-67)58-35(70)19-56-42(77)29(12-14-37(72)73)60-44(79)28(7-6-16-55-50(53)54)59-41(76)27(51)17-25-8-10-26(68)11-9-25/h8-11,23-24,27-33,39-40,66-68H,5-7,12-22,51H2,1-...
BFUCKWGRMKDLLA-NLDVJBHSSA-N
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C50H79N15O20
null
null
(2S)-2-[(2S,3S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-5-carbamimidamidopentanamido]-4-carboxybutanamido]acetamido}-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-methylbutanamido]-3-hydroxypropanamido]acetamido}-3-methylpentanamido]pentanedioic acid
null
null
null
InChI=1S/C35H51NO8.ClH/c1-19-9-10-25-32(3,41)27-21(16-36(25)15-19)22-14-34-29(35(22,42)30(40)28(27)43-17-20-7-5-4-6-8-20)23(38)13-24-31(34,2)12-11-26(39)33(24,18-37)44-34;/h4-8,19,21-30,37-42H,9-18H2,1-3H3;1H/t19-,21-,22-,23+,24-,25-,26-,27+,28+,29+,30-,31-,32+,33-,34+,35-;/m0./s1
BFUGEGFOFSNMBB-QSVWBWBUSA-N
Cl.[H][C@@]12C[C@]34O[C@]5(CO)[C@@H](O)CC[C@@]3(C)[C@]5([H])C[C@@H](O)[C@@]4([H])[C@]1(O)[C@@H](O)[C@H](OCC1=CC=CC=C1)[C@@]1([H])[C@@]2([H])CN2C[C@@H](C)CC[C@@]2([H])[C@@]1(C)O
C35H52ClNO8
Cl.[H]C12CC34OC5(CO)C(O)CCC3(C)C5([H])CC(O)C4([H])C1(O)C(O)C(OCC1=CC=CC=C1)C1([H])C2([H])CN2CC(C)CCC2([H])C1(C)O
null
(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-12-(benzyloxy)-23-(hydroxymethyl)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosane-10,13,14,16,22-pentol hydrochloride
null
null
null
InChI=1S/C6H14NPS4/c1-7(2)6(9)11-5-12-8(3,4)10/h5H2,1-4H3
BFUGJCLFGKMZEL-UHFFFAOYSA-N
CN(C)C(=S)SCS[P](C)(C)=S
C6H14NPS4
null
null
({[(dimethylcarbamothioyl)sulfanyl]methyl}sulfanyl)dimethyl-λ⁵-phosphanethione
null
null
null
InChI=1S/C13H6BrClO/c14-11-3-1-2-8-10-6-7(15)4-5-9(10)13(16)12(8)11/h1-6H
BFUGKSZIGGDMFK-UHFFFAOYSA-N
ClC1=CC=C2C(=O)C3=C(Br)C=CC=C3C2=C1
C13H6BrClO
null
null
1-bromo-6-chloro-9H-fluoren-9-one
null
null
null
InChI=1S/C44H47N5O8/c1-44(2,3)57-43(55)46-32-23-21-31(22-24-32)40(52)47-36(26-29-14-6-4-7-15-29)38(50)39(51)37(27-30-16-8-5-9-17-30)48-41(53)34-19-10-11-20-35(34)49-42(54)56-28-33-18-12-13-25-45-33/h4-25,36-39,50-51H,26-28H2,1-3H3,(H,46,55)(H,47,52)(H,48,53)(H,49,54)/t36-,37-,38+,39-/m0/s1
BFUWBOPJEZATRT-RUPCYPOASA-N
CC(C)(C)OC(=O)NC1=CC=C(C=C1)C(=O)N[C@@H](CC2=CC=CC=C2)[C@H]([C@H]([C@H](CC3=CC=CC=C3)NC(=O)C4=CC=CC=C4NC(=O)OCC5=CC=CC=N5)O)O
C44H47N5O8
CC(C)(C)OC(=O)NC1=CC=C(C=C1)C(=O)NC(CC2=CC=CC=C2)C(C(C(CC3=CC=CC=C3)NC(=O)C4=CC=CC=C4NC(=O)OCC5=CC=CC=N5)O)O
tert-butyl N-[4-[[(2S,3R,4S,5S)-3,4-dihydroxy-1,6-diphenyl-5-[[2-(pyridin-2-ylmethoxycarbonylamino)benzoyl]amino]hexan-2-yl]carbamoyl]phenyl]carbamate
(pyridin-2-yl)methyl N-(2-{[(2S,3S,4R,5S)-5-[(4-{[(tert-butoxy)carbonyl]amino}phenyl)formamido]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamoyl}phenyl)carbamate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000188","CHEMONTID:0000178","CHEMONTID:0000321","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0003890","CHEMONTID:0001661","CHEMONTID:0001663","CHEMONTID:0002467","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:000...
null
null
InChI=1S/C16H24N2O/c1-5-18(6-2)10-9-14(12-17)15-11-13(3)7-8-16(15)19-4/h7-8,11,14H,5-6,9-10H2,1-4H3
BFVBQVZCJUJBMT-UHFFFAOYSA-N
CCN(CC)CCC(C#N)C1=C(OC)C=CC(C)=C1
C16H24N2O
null
null
4-(diethylamino)-2-(2-methoxy-5-methylphenyl)butanenitrile
null
null
null
InChI=1S/C32H43N3O4/c1-4-6-13-21-35(22-14-7-5-2)32(38)27(19-20-30(36)39-24-25-15-9-8-10-16-25)33-31(37)29-23-26-17-11-12-18-28(26)34(29)3/h8-12,15-18,23,27H,4-7,13-14,19-22,24H2,1-3H3,(H,33,37)/t27-/m1/s1
BFVFGZLRQLFUCP-HHHXNRCGSA-N
CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)OCC1=CC=CC=C1)NC(=O)C1=CC2=CC=CC=C2N1C
C32H43N3O4
CCCCCN(CCCCC)C(=O)C(CCC(=O)OCC1=CC=CC=C1)NC(=O)C1=CC2=CC=CC=C2N1C
null
benzyl (4R)-4-(dipentylcarbamoyl)-4-[(1-methyl-1H-indol-2-yl)formamido]butanoate
null
null
null
InChI=1S/2C2H8N2.2CO.Mo/c2*3-1-2-4;2*1-2;/h2*1-4H2;;;
BFVIJIPLKZZFSG-UHFFFAOYSA-N
[O]#C[Mo]12([NH2]CC[NH2]1)([NH2]CC[NH2]2)C#[O]
C6H16MoN4O2
null
null
null
null
null
null
InChI=1S/C11H17N3O/c1-9(15)13-10-4-2-3-5-11(10)14-7-6-12-8-14/h6-8,10-11H,2-5H2,1H3,(H,13,15)/t10-,11-/m1/s1
BFVKKLJKEXHQPP-DUJBIPCPSA-N
CC(=O)N[C@@H]1CCCC[C@H]1N1C=CN=C1
C11H17N3O
null
null
N-[(1R,2R)-2-(1H-imidazol-1-yl)cyclohexyl]acetamide
null
null
null
InChI=1S/C10H8F2N4O3S/c11-7(12)20-8-14-16(9(17)15(8)13)10(18)19-6-4-2-1-3-5-6/h1-5,7H,13H2
BFVKQEZAXYUYMO-UHFFFAOYSA-N
NN1C(=O)N(N=C1SC(F)F)C(=O)OC1=CC=CC=C1
C10H8F2N4O3S
null
null
phenyl 4-amino-3-[(difluoromethyl)sulfanyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazole-1-carboxylate
null
null
null
InChI=1S/C28H28F2IN5O3/c1-3-4-8-16-39-32-26(19-10-6-5-7-11-19)20-14-15-25(21(17-20)27(29)30)38-18-22-23(31)12-9-13-24(22)36-28(37)35(2)33-34-36/h5-7,9-15,17,27H,3-4,8,16,18H2,1-2H3
BFVRRJVRPUMKCT-UHFFFAOYSA-N
CCCCCON=C(C1=CC=CC=C1)C1=CC(C(F)F)=C(OCC2=C(C=CC=C2I)N2N=NN(C)C2=O)C=C1
C28H28F2IN5O3
null
null
1-(2-{[2-(difluoromethyl)-4-{[(pentyloxy)imino](phenyl)methyl}phenoxy]methyl}-3-iodophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H29NO2/c1-7-18(8-2)20-16(5)22-15(4)14(3)21(20)24-13-17-9-11-19(23-6)12-10-17/h9-12,18H,7-8,13H2,1-6H3
BFVSCFXGSYGJNE-UHFFFAOYSA-N
CCC(CC)C1=C(C)N=C(C)C(C)=C1OCC1=CC=C(OC)C=C1
C21H29NO2
null
null
4-[(4-methoxyphenyl)methoxy]-2,3,6-trimethyl-5-(pentan-3-yl)pyridine
null
null
null
InChI=1S/C27H47NO/c1-3-5-7-9-11-13-15-17-23-28(27-21-19-26(25-29)20-22-27)24-18-16-14-12-10-8-6-4-2/h19-22,25H,3-18,23-24H2,1-2H3
BFVXIKSHQXZSMT-UHFFFAOYSA-N
CCCCCCCCCCN(CCCCCCCCCC)C1=CC=C(C=C1)C=O
C27H47NO
CCCCCCCCCCN(CCCCCCCCCC)C1=CC=C(C=C1)C=O
4-(didecylamino)benzaldehyde
4-[bis(decyl)amino]benzaldehyde
null
null
null
InChI=1S/2C6H3N3O7.C6H16N2/c2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;1-5(2,7)6(3,4)8/h2*1-2,10H;7-8H2,1-4H3
BFVYFKZDUIOLGX-UHFFFAOYSA-N
OC1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)[N](=O)=O.OC1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)[N](=O)=O.CC(C)(N)C(C)(C)N
C18H22N8O14
CC(C)(C(C)(C)N)N.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]
2,3-dimethylbutane-2,3-diamine;2,4,6-trinitrophenol
2,3-dimethylbutane-2,3-diamine; bis(2,4,6-trinitrophenol)
null
null
null
InChI=1S/C27H32Cl2N2O4/c1-3-4-14-27(15-5-6-16-27)26(34)31-22(25(33)35-2)17-18-10-12-19(13-11-18)30-24(32)23-20(28)8-7-9-21(23)29/h7-13,22H,3-6,14-17H2,1-2H3,(H,30,32)(H,31,34)/t22-/m0/s1
BFWBCEKSRSRQBX-QFIPXVFZSA-N
CCCCC1(CCCC1)C(=O)N[C@@H](CC2=CC=C(C=C2)NC(=O)C3=C(C=CC=C3Cl)Cl)C(=O)OC
C27H32Cl2N2O4
CCCCC1(CCCC1)C(=O)NC(CC2=CC=C(C=C2)NC(=O)C3=C(C=CC=C3Cl)Cl)C(=O)OC
methyl (2S)-2-[(1-butylcyclopentanecarbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
methyl (2S)-2-[(1-butylcyclopentyl)formamido]-3-[4-(2,6-dichlorobenzamido)phenyl]propanoate
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"alternativeParents":["CHEMONTID:0004713","CHEMONTID:0000394","CHEMONTID:0001189","CHEMONTID:0003098","CHEMONTID:0000188","CHEMONTID:0000178","CHEMONTID:0000321","CHEMONTID:0002564","CHEMONTID:0000324","CHEMONTID:0001030","CHEMONTID:0000331","CHEMONTID:0003...
{"wo":1,"ep":2,"us":2}
null
InChI=1S/C29H37N3O6/c1-16-10-11-29(18(3)13-17(2)23(37-29)14-21(33)19-7-6-12-31-19)38-24(16)15-25-32-27-22(36-25)9-8-20(30-4)26(27)28(34)35-5/h6-9,12,16-18,23-24,30-31H,10-11,13-15H2,1-5H3/t16-,17-,18-,23-,24-,29-/m1/s1
BFWCBUNTKUMCKM-JUIOFTPUSA-N
CNC1=CC=C2OC(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H](CC(=O)C3=CC=CN3)[C@H](C)C[C@H]4C)=NC2=C1C(=O)OC
C29H37N3O6
null
null
methyl 5-(methylamino)-2-{[(2R,3R,6S,8R,9R,11R)-3,9,11-trimethyl-8-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]methyl}-1,3-benzoxazole-4-carboxylate
null
null
null
InChI=1S/C13H16OS/c1-10(13-7-4-8-15-13)9-11-5-2-3-6-12(11)14/h4,7-8,12,14H,2-3,5-6H2,1H3/t9?,12-/m0/s1
BFWCOJRWMQLZTP-XHDVXOPHSA-N
CC(=[C@@]=C1CCCC[C@@H]1O)C1=CC=CS1
C13H16OS
null
null
(1S)-2-[(1M)-2-(thiophen-2-yl)prop-1-en-1-ylidene]cyclohexan-1-ol
null
null
null
InChI=1S/C26H29N5O4/c1-3-31-13-12-18-14-19(10-11-20(18)24(31)33)28-26-27-15-21(25(34)35-4-2)23(30-26)29-22(16-32)17-8-6-5-7-9-17/h5-11,14-15,22,32H,3-4,12-13,16H2,1-2H3,(H2,27,28,29,30)/t22-/m1/s1
BFWCYPJSIMRKFF-JOCHJYFZSA-N
CCN1CCC2=C(C1=O)C=CC(=C2)NC3=NC=C(C(=N3)N[C@H](CO)C4=CC=CC=C4)C(=O)OCC
C26H29N5O4
CCN1CCC2=C(C1=O)C=CC(=C2)NC3=NC=C(C(=N3)NC(CO)C4=CC=CC=C4)C(=O)OCC
ethyl 2-[(2-ethyl-1-oxo-3,4-dihydroisoquinolin-6-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylate
ethyl 2-[(2-ethyl-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-4-{[(1S)-2-hydroxy-1-phenylethyl]amino}pyrimidine-5-carboxylate
null
null
null
InChI=1S/2C8H8N2O4.Pd/c2*1-5-4-6(10-14-5)9-7(11)2-3-8(12)13;/h2*2-4H,1H3,(H,12,13)(H,9,10,11);/q;;+2/p-2/b2*3-2-;
BFWIOSPVTOKKFE-OZWADYBTSA-L
CC1=CC(NC2=[O][Pd++]3([O-]C(=O)C=C2)[O-]C(=O)C=CC(NC2=NOC(C)=C2)=[O]3)=NO1
C16H14N4O8Pd
null
null
5,12-bis[(5-methyl-1,2-oxazol-3-yl)amino]-2,9-dioxo-1λ³-oxa-6λ³-oxa-8λ³-oxa-13λ³-oxa-7-palladaspiro[6.6]trideca-3,5,10,12-tetraene-7,7-bis(ylium)-1,8-diide
null
null
null
InChI=1S/C41H28N2S/c1-4-13-29(14-5-1)34-20-12-21-35(30-15-6-2-7-16-30)41(34)43(33-24-26-38(42-28-33)31-17-8-3-9-18-31)32-23-25-37-36-19-10-11-22-39(36)44-40(37)27-32/h1-28H
BFWJAGRTQKCPFG-UHFFFAOYSA-N
S1C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CN=C(C=C1)C1=CC=CC=C1)C1=C(C=CC=C1C1=CC=CC=C1)C1=CC=CC=C1
C41H28N2S
C1=CC=C(C=C1)C2=C(C(=CC=C2)C3=CC=CC=C3)N(C4=CC5=C(C=C4)C6=CC=CC=C6S5)C7=CN=C(C=C7)C8=CC=CC=C8
N-dibenzothiophen-3-yl-N-(2,6-diphenylphenyl)-6-phenylpyridin-3-amine
6-phenyl-N-{3-phenyl-[1,1'-biphenyl]-2-yl}-N-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}pyridin-3-amine
null
{"us":1}
null
InChI=1S/C14H11Cl5N2OS/c1-21(9-3-2-7(15)6-8(9)16)5-4-20-14(22)12-10(17)11(18)13(19)23-12/h2-3,6H,4-5H2,1H3,(H,20,22)
BFWJICZEDBGOFL-UHFFFAOYSA-N
CN(CCNC(=O)C1=C(Cl)C(Cl)=C(Cl)S1)C1=C(Cl)C=C(Cl)C=C1
C14H11Cl5N2OS
null
null
3,4,5-trichloro-N-{2-[(2,4-dichlorophenyl)(methyl)amino]ethyl}thiophene-2-carboxamide
null
null
null
InChI=1S/C28H30FN3O5S2/c29-22-6-9-27(38-20-21-4-2-1-3-5-21)24(18-22)28(33)30-25-19-23(39(34,35)32-12-16-37-17-13-32)7-8-26(25)31-10-14-36-15-11-31/h1-9,18-19H,10-17,20H2,(H,30,33)
BFWKJYPOCNMHQV-UHFFFAOYSA-N
FC1=CC(C(=O)NC2=C(C=CC(=C2)[S](=O)(=O)N2CCOCC2)N2CCOCC2)=C(SCC2=CC=CC=C2)C=C1
C28H30FN3O5S2
FC1=CC(C(=O)NC2=C(C=CC(=C2)S(=O)(=O)N2CCOCC2)N2CCOCC2)=C(SCC2=CC=CC=C2)C=C1
null
2-(benzylsulfanyl)-5-fluoro-N-[2-(morpholin-4-yl)-5-(morpholine-4-sulfonyl)phenyl]benzamide
null
null
null
InChI=1S/C19H19N5S/c1-8-21-19(22-9-1)23-16-4-2-14(3-5-16)12-18-24-17(13-25-18)15-6-10-20-11-7-15/h2-7,10-11,13H,1,8-9,12H2,(H2,21,22,23)
BFWKXKLHQYWWBO-UHFFFAOYSA-N
C(C1=NC(=CS1)C1=CC=NC=C1)C1=CC=C(NC2=NCCCN2)C=C1
C19H19N5S
C(C1=NC(=CS1)C1=CC=NC=C1)C1=CC=C(NC2=NCCCN2)C=C1
null
N-(4-{[4-(pyridin-4-yl)-1,3-thiazol-2-yl]methyl}phenyl)-1,4,5,6-tetrahydropyrimidin-2-amine
null
null
null
InChI=1S/C35H47N3O6/c1-6-23-18-25-20-27(21-26(25)19-24(23)7-2)38(34(41)44-35(3,4)5)22-30(39)28-8-10-31(33-29(28)9-11-32(40)36-33)43-17-14-37-12-15-42-16-13-37/h8-11,18-19,27,30,39H,6-7,12-17,20-22H2,1-5H3,(H,36,40)/t30-/m1/s1
BFWNVQSTCFQZHC-SSEXGKCCSA-N
CCC1=C(CC)C=C2CC(CC2=C1)N(C[C@@H](O)C1=C2C=CC(=O)NC2=C(OCCN2CCOCC2)C=C1)C(=O)OC(C)(C)C
C35H47N3O6
null
null
tert-butyl N-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)-N-[(2S)-2-hydroxy-2-{8-[2-(morpholin-4-yl)ethoxy]-2-oxo-1,2-dihydroquinolin-5-yl}ethyl]carbamate
null
null
null
InChI=1S/C25H37N3O6/c1-15(2)13-18(26-23(31)33-14-17-11-9-8-10-12-17)21(29)27-19-20(16(3)4)28(22(19)30)24(32)34-25(5,6)7/h8-12,15-16,18-20H,13-14H2,1-7H3,(H,26,31)(H,27,29)/t18-,19-,20+/m0/s1
BFWUBLMWYBMUIR-SLFFLAALSA-N
CC(C)C[C@@H](C(=O)N[C@H]1[C@H](N(C1=O)C(=O)OC(C)(C)C)C(C)C)NC(=O)OCC2=CC=CC=C2
C25H37N3O6
CC(C)CC(C(=O)NC1C(N(C1=O)C(=O)OC(C)(C)C)C(C)C)NC(=O)OCC2=CC=CC=C2
tert-butyl (3S,4R)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-propan-2-ylazetidine-1-carboxylate
tert-butyl (3S,4R)-3-[(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanamido]-2-oxo-4-(propan-2-yl)azetidine-1-carboxylate
{"alternativeParents":["CHEMONTID:0000170","CHEMONTID:0004329","CHEMONTID:0001189","CHEMONTID:0002309","CHEMONTID:0001097","CHEMONTID:0002422","CHEMONTID:0001096","CHEMONTID:0003033","CHEMONTID:0001162","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
null
null
InChI=1S/C10H20O3/c1-8(11)7-10-4-3-9(13-10)5-6-12-2/h8-11H,3-7H2,1-2H3/t8-,9+,10-/m1/s1
BFWUMEASUSSOSM-KXUCPTDWSA-N
COCC[C@@H]1CC[C@H](C[C@@H](C)O)O1
C10H20O3
COCCC1CCC(CC(C)O)O1
null
(2R)-1-[(2R,5S)-5-(2-methoxyethyl)oxolan-2-yl]propan-2-ol
null
null
null
InChI=1S/C16H16N4O4S2/c1-2-25-15-10-6-9-14(20-16(21)17-18-19-20)13(15)11-24-26(22,23)12-7-4-3-5-8-12/h3-10H,2,11H2,1H3,(H,17,19,21)
BFWVAAJSDZQCKB-UHFFFAOYSA-N
CCSC1=CC=CC(N2N=NNC2=O)=C1CO[S](=O)(=O)C1=CC=CC=C1
C16H16N4O4S2
null
null
[2-(ethylsulfanyl)-6-(5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl benzenesulfonate
null
null
null
InChI=1S/C21H16F3N7O3S/c1-12-17(34-11-21(22,23)24)6-7-26-18(12)15-10-35-19(27-15)33-9-14-13(8-25)4-3-5-16(14)31-20(32)30(2)28-29-31/h3-7,10H,9,11H2,1-2H3
BFWVYDJZOFBIFY-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=CS2)C2=C(C)C(OCC(F)(F)F)=CC=N2)C(=CC=C1)C#N
C21H16F3N7O3S
null
null
2-[({4-[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]-1,3-thiazol-2-yl}oxy)methyl]-3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)benzonitrile
null
null
null
InChI=1S/C23H26Cl2N2O3S/c1-22(2)13-21(28)27(23(3)9-4-10-23)20-8-7-17(12-18(20)22)26-31(29,30)14-15-5-6-16(24)11-19(15)25/h5-8,11-12,26H,4,9-10,13-14H2,1-3H3
BFWWCQZYOJJABN-UHFFFAOYSA-N
CC1(CCC1)N1C(=O)CC(C)(C)C2=CC(N[S](=O)(=O)CC3=C(Cl)C=C(Cl)C=C3)=CC=C12
C23H26Cl2N2O3S
null
null
1-(2,4-dichlorophenyl)-N-[4,4-dimethyl-1-(1-methylcyclobutyl)-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]methanesulfonamide
null
null
null
InChI=1S/C24H18ClFN2O3S/c1-15-21(23(24(31-2)28-27-15)22-19(25)9-6-10-20(22)26)16-11-13-18(14-12-16)32(29,30)17-7-4-3-5-8-17/h3-14H,1-2H3
BFWWFYPQODDMMA-UHFFFAOYSA-N
COC1=C(C(=C(C)N=N1)C1=CC=C(C=C1)[S](=O)(=O)C1=CC=CC=C1)C1=C(Cl)C=CC=C1F
C24H18ClFN2O3S
COC1=C(C(=C(C)N=N1)C1=CC=C(C=C1)S(=O)(=O)C1=CC=CC=C1)C1=C(Cl)C=CC=C1F
null
4-[4-(benzenesulfonyl)phenyl]-5-(2-chloro-6-fluorophenyl)-6-methoxy-3-methylpyridazine
null
null
null
InChI=1S/C20H20FNO2S/c1-10-16(22-19(25-10)11-5-4-6-12(21)9-11)15-17(23)13-7-8-14(18(15)24)20(13,2)3/h4-6,9,13-14,23H,7-8H2,1-3H3
BFWZVNFTYOLXFJ-UHFFFAOYSA-N
CC1=C(N=C(S1)C1=CC(F)=CC=C1)C1=C(O)C2CCC(C1=O)C2(C)C
C20H20FNO2S
CC1=C(N=C(S1)C1=CC(F)=CC=C1)C1=C(O)C2CCC(C1=O)C2(C)C
null
3-[2-(3-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxy-8,8-dimethylbicyclo[3.2.1]oct-3-en-2-one
null
null
null
InChI=1S/C16H23NO4/c1-10(2)8-14-15(18)17-13(16(19)21-14)9-11-4-6-12(20-3)7-5-11/h4-7,10,13-14,16,19H,8-9H2,1-3H3,(H,17,18)/t13-,14-,16?/m0/s1
BFXDBLYZGMQIDB-ADTLFGHVSA-N
COC1=CC=C(C[C@@H]2NC(=O)[C@H](CC(C)C)OC2O)C=C1
C16H23NO4
COC1=CC=C(CC2NC(=O)C(CC(C)C)OC2O)C=C1
(2S,5S)-6-hydroxy-5-[(4-methoxyphenyl)methyl]-2-(2-methylpropyl)morpholin-3-one
(2S,5S)-6-hydroxy-5-[(4-methoxyphenyl)methyl]-2-(2-methylpropyl)morpholin-3-one
null
{"cn":2,"ep":2,"jp":1,"us":1}
null
InChI=1S/C17H17FN2O2S/c1-2-8-23(21,22)17-12-20-7-6-15(17)10-16(18)14-5-3-4-13(9-14)11-19/h3-7,9,12,16H,2,8,10H2,1H3
BFXIFSMSTUDYLZ-UHFFFAOYSA-N
CCC[S](=O)(=O)C1=CN=CC=C1CC(F)C1=CC(=CC=C1)C#N
C17H17FN2O2S
null
null
3-{1-fluoro-2-[3-(propane-1-sulfonyl)pyridin-4-yl]ethyl}benzonitrile
null
null
null
InChI=1S/C14H22N2O.ClH/c1-2-3-5-10-14(16-17-12-11-15)13-8-6-4-7-9-13;/h4,6-9H,2-3,5,10-12,15H2,1H3;1H
BFXJFICRXNDKIR-UHFFFAOYSA-N
Cl.CCCCCC(=NOCCN)C1=CC=CC=C1
C14H23ClN2O
null
null
(2-aminoethoxy)(1-phenylhexylidene)amine hydrochloride
null
null
null
InChI=1S/C24H41NO2/c1-7-15-18(3)16-13-11-9-10-12-14-17-23-22(8-2)24(27-21(6)26)19(4)20(5)25-23/h18H,7-17H2,1-6H3
BFXKRXWWVKYTCL-UHFFFAOYSA-N
CCCC(C)CCCCCCCCC1=C(CC)C(OC(C)=O)=C(C)C(C)=N1
C24H41NO2
null
null
3-ethyl-5,6-dimethyl-2-(9-methyldodecyl)pyridin-4-yl acetate
null
null
null
InChI=1S/C23H31ClN4/c1-7-18(2)8-9-19-10-11-20(21(24)14-19)22(15-28-13-12-25-17-28)26-27(6)16-23(3,4)5/h10-14,17-18H,7,15-16H2,1-6H3
BFXOMSQZAQQKIU-UHFFFAOYSA-N
CCC(C)C#CC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)=NN(C)CC(C)(C)C
C23H31ClN4
null
null
1-{2-[2-chloro-4-(3-methylpent-1-yn-1-yl)phenyl]-2-[2-(2,2-dimethylpropyl)-2-methylhydrazin-1-ylidene]ethyl}-1H-imidazole
null
null
null
InChI=1S/C16H20O3/c1-10-7-11(8-12-5-6-19-15(12)18)9-13(14(10)17)16(2,3)4/h7-9,17H,5-6H2,1-4H3
BFXSOGSJRIMQNZ-UHFFFAOYSA-N
CC1=CC(C=C2CCOC2=O)=CC(=C1O)C(C)(C)C
C16H20O3
null
null
3-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylidene]oxolan-2-one
null
null
null
InChI=1S/3C11H24N2O.Dy/c3*1-11(2,3)10(14)9-13(6)8-7-12(4)5;/h3*9,14H,7-8H2,1-6H3;/q;;;+3/p-3
BFXVHVQTGFOWGH-UHFFFAOYSA-K
C(C1=C[N]2(C)[Dy+3]3456([O-]1)([O-]C(C(C)(C)C)=C[N]3(C)CC[N]4(C)C)([O-]C(C(C)(C)C)=C[N]5(C)CC[N]6(C)C)[N](C)(C)CC2)(C)(C)C |c:13,29,t:1,(9.65,1.33,;9.65,2.87,;11.09,3.48,;11.31,5.2,;12.64,4.43,;7.65,7.36,;8.43,3.76,;4.05,8.3,;2.67,7.64,;1.33,8.4,;,7.64,;.57,9.74,;2.11,9.74,;2.56,6.14,;3.94,5.14,;2.48,4.3,;4.16,3.48,;5....
C33H69DyN6O3
null
null
null
null
null
null
InChI=1S/C12H12N2O/c15-12-9-10(6-8-14-12)4-5-11-3-1-2-7-13-11/h1-3,6-9H,4-5H2,(H,14,15)
BFYHQBRBTBNLSL-UHFFFAOYSA-N
O=C1NC=CC(CCC2=CC=CC=N2)=C1
C12H12N2O
C1=CC=NC(=C1)CCC2=CC(=O)NC=C2
4-(2-pyridin-2-ylethyl)-1H-pyridin-2-one
4-[2-(pyridin-2-yl)ethyl]-1,2-dihydropyridin-2-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000367","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Pyridinone","Dihydropyridine","Heteroaromatic compound","Lactam","Azacycle","Organic nitrogen co...
{"jp":1,"ca":1,"us":2}
null
InChI=1S/C18H19ClN2O3S2/c1-4-18(5-2)16(23)14(13(22)9-26(18)24)15-10(3)25-17(21-15)11-6-12(19)8-20-7-11/h6-8,23H,4-5,9H2,1-3H3
BFYUMYXFDUCQME-UHFFFAOYSA-N
CCC1(CC)C(O)=C(C2=C(C)SC(=N2)C2=CN=CC(Cl)=C2)C(=O)C[S]1=O
C18H19ClN2O3S2
null
null
4-[2-(5-chloropyridin-3-yl)-5-methyl-1,3-thiazol-4-yl]-6,6-diethyl-5-hydroxy-3,6-dihydro-2H-1λ⁴-thiopyran-1,3-dione
null
null
null
InChI=1S/C10H16O3/c1-10(2,13)8-5-3-7(4-6-8)9(11)12/h3,8,13H,4-6H2,1-2H3,(H,11,12)/t8-/m0/s1
BFYWJELXORKNFO-QMMMGPOBSA-N
CC(C)(O)[C@@H]1CCC(=CC1)C(O)=O
C10H16O3
CC(C)(O)C1CCC(=CC1)C(O)=O
(4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylic acid
(4R)-4-(2-hydroxypropan-2-yl)cyclohex-1-ene-1-carboxylic acid
{"alternativeParents":["CHEMONTID:0001563","CHEMONTID:0001670","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001401","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homomonocyclic compounds","subclass"...
null
null
InChI=1S/C21H18ClO2P/c1-24-18-14-12-17(13-15-18)21(22)16-25(23,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-16H,1H3
BFYWLLBPWDVQGT-UHFFFAOYSA-N
COC1=CC=C(C=C1)C(Cl)=C[P](=O)(C1=CC=CC=C1)C1=CC=CC=C1
C21H18ClO2P
null
null
1-[1-chloro-2-(diphenylphosphoroso)ethenyl]-4-methoxybenzene
null
null
null
InChI=1S/C19H24BN3O4/c1-18(2)19(3,4)27-20(26-18)13-8-6-7-12-11(10-21-15(12)13)9-14-16(24)23(5)17(25)22-14/h6-8,10,14,21H,9H2,1-5H3,(H,22,25)
BFYXAJFTKVGHDW-UHFFFAOYSA-N
B1(OC(C(O1)(C)C)(C)C)C2=C3C(=CC=C2)C(=CN3)CC4C(=O)N(C(=O)N4)C
C19H24BN3O4
B1(OC(C(O1)(C)C)(C)C)C2=C3C(=CC=C2)C(=CN3)CC4C(=O)N(C(=O)N4)C
3-methyl-5-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]methyl]imidazolidine-2,4-dione
3-methyl-5-{[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]methyl}imidazolidine-2,4-dione
null
null
null
InChI=1S/C19H24N4O4/c1-5-6-9-23-18(25)16(15(11-21-23)27-19(26)12(2)3)17(24)22-14-7-8-20-10-13(14)4/h7-8,10-12H,5-6,9H2,1-4H3,(H,20,22,24)
BFYYBIXRXUACDI-UHFFFAOYSA-N
CCCCN1N=CC(OC(=O)C(C)C)=C(C(=O)NC2=CC=NC=C2C)C1=O
C19H24N4O4
null
null
1-butyl-5-[(3-methylpyridin-4-yl)carbamoyl]-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C41H36Br2O12/c1-48-32-18-4-26(5-19-32)8-22-35(44)52-25-41(50-3)38(54-40(47)29-12-16-31(43)17-13-29)37(53-36(45)23-9-27-6-20-33(49-2)21-7-27)34(55-41)24-51-39(46)28-10-14-30(42)15-11-28/h4-23,34,37-38H,24-25H2,1-3H3/b22-8+,23-9+/t34-,37-,38+,41+/m1/s1
BFZARVPSUJXVAA-UWKOEGKYSA-N
COC1=CC=C(\C=C\C(=O)OC[C@]2(OC)O[C@H](COC(=O)C3=CC=C(Br)C=C3)[C@@H](OC(=O)\C=C\C3=CC=C(OC)C=C3)[C@@H]2OC(=O)C2=CC=C(Br)C=C2)C=C1
C41H36Br2O12
COC1=CC=C(C=CC(=O)OCC2(OC)OC(COC(=O)C3=CC=C(Br)C=C3)C(OC(=O)C=CC3=CC=C(OC)C=C3)C2OC(=O)C2=CC=C(Br)C=C2)C=C1
null
[(2R,3R,4S,5S)-4-(4-bromobenzoyloxy)-5-methoxy-3-{[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy}-5-({[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl]methyl 4-bromobenzoate
null
null
null
InChI=1S/C26H24P2.C15H9N2.C13H10N3.Os/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;1-2-7-13-11(5-1)12-6-3-4-8-14(12)17-10-9-16-15(13)17;1-15-10-16(11-6-3-2-4-7-11)12-8-5-9-14-13(12)15;/h1-20H,21-22H2;1-6,8-10H;2-6,8-9H,1H3;/q;-1;-3;+4
BFZCUMNJNOSTDN-UHFFFAOYSA-N
C12=[N]3[Os+4]45(=[C--]6N(C)C7=NC=CC=C7N6C6=CC=CC=[C-]46)([C-]4=CC=CC(=C14)C1=CC=CC=C1N2C=C3)[P](C1=CC=CC=C1)(C1=CC=CC=C1)CC[P]5(C1=CC=CC=C1)C1=CC=CC=C1
C54H43N5OsP2
null
null
null
null
null
null
InChI=1S/C27H30BrN2O2P/c1-3-16-30-24-12-10-19(17-22(24)27(18-26(30)31)14-6-7-15-27)29-33(2,32)25-13-11-23(28)20-8-4-5-9-21(20)25/h4-5,8-13,17H,3,6-7,14-16,18H2,1-2H3,(H,29,32)
BFZDSWPXWUDTEM-UHFFFAOYSA-N
CCCN1C(=O)CC2(CCCC2)C2=CC(N[P](C)(=O)C3=CC=C(Br)C4=C3C=CC=C4)=CC=C12
C27H30BrN2O2P
null
null
6'-{[(4-bromonaphthalen-1-yl)(methyl)phosphoryl]amino}-1'-propyl-2',3'-dihydro-1'H-spiro[cyclopentane-1,4'-quinolin]-2'-one
null
null
null
InChI=1S/C32H38N4O6S2.2Na/c1-5-9-19-17-27-29-31(43(37,38)39)22(12-8-4)26(35-29)16-14-24-20(10-6-2)18-28(34-24)30-32(44(40,41)42)21(11-7-3)25(36-30)15-13-23(19)33-27;;/h13-18,35-36H,5-12H2,1-4H3,(H,37,38,39)(H,40,41,42);;/b15-13-,16-14?,23-13?,24-14-,25-15?,26-16-,29-27-,30-28?;;
BFZIXWANEZXMLQ-XHBMGBIGSA-N
[Na].[Na].CCCC1=CC2=N\C1=C/C=C1\N\C(=C3\C=C(CCC)C(\C=C/C4=C(CCC)C(=C2N4)[S](O)(=O)=O)=N3)C(=C1CCC)[S](O)(=O)=O
C32H38N4Na2O6S2
null
null
4,9,14,19-tetrapropyl-21,22,23,24-tetraazapentacyclo[16.2.1.1²,⁵.1⁸,¹¹.1¹²,¹⁵]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-3,13-disulfonic acid disodium
null
null
null
InChI=1S/C20H16N2O4S2/c1-22(20(23)18-13-14-5-2-3-6-17(14)26-18)16-10-8-15(9-11-16)21-28(24,25)19-7-4-12-27-19/h2-13,21H,1H3
BFZJBZOGWUUVEO-UHFFFAOYSA-N
CN(C(=O)C1=CC2=CC=CC=C2O1)C1=CC=C(N[S](=O)(=O)C2=CC=CS2)C=C1
C20H16N2O4S2
null
null
N-methyl-N-[4-(thiophene-2-sulfonamido)phenyl]-1-benzofuran-2-carboxamide
null
null
null
InChI=1S/C19H17Cl2FN2O3/c1-26-6-7-27-19(25)10-14(18-9-13(20)4-5-24-18)15(11-23)12-2-3-16(21)17(22)8-12/h2-5,8-9,14-15H,6-7,10H2,1H3/t14-,15+/m0/s1
BFZMONOEKYVULD-PVRQQBJHSA-N
COCCOC(=O)C[C@@H]([C@H](C#N)C1=CC(F)=C(Cl)C=C1)C1=CC(Cl)=CC=N1
C19H17Cl2FN2O3
null
null
2-methoxyethyl (3S,4S)-4-(4-chloro-3-fluorophenyl)-3-(4-chloropyridin-2-yl)-4-cyanobutanoate
null
null
null
InChI=1S/C18H30O/c1-9-12(2)13-10-14(17(3,4)5)16(19)15(11-13)18(6,7)8/h10-12,19H,9H2,1-8H3
BFZOTKYPSZSDEV-UHFFFAOYSA-N
CCC(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C
C18H30O
CCC(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
4-butan-2-yl-2,6-ditert-butylphenol
4-(butan-2-yl)-2,6-di-tert-butylphenol
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000134","CHEMONTID:0000323","CHEMONTID:0004150"],"substituents":["Phenylpropane","Phenol","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Aromatic homomonocyclic compound"],"superclass":"CHEMONTID:0002448","subclass":"CHEMONTID:000281...
{"de":17,"fi":2,"tw":3,"in":4,"jp":131,"za":1,"cn":81,"ep":113,"it":2,"wo":78,"gb":7,"ca":28,"nl":5,"us":189}
null
InChI=1S/C27H30N2O3S/c1-3-5-7-11-17-24-28-19-21(27(32)29(24)18-6-4-2)26(31)25-22(30)15-12-16-23(25)33-20-13-9-8-10-14-20/h2,8-10,13-14,19H,3,5-7,11-12,15-18H2,1H3
BFZPYDFZKNOATP-UHFFFAOYSA-N
CCCCCCC1=NC=C(C(=O)C2=C(CCCC2=O)SC2=CC=CC=C2)C(=O)N1CCC#C
C27H30N2O3S
null
null
3-(but-3-yn-1-yl)-2-hexyl-5-[6-oxo-2-(phenylsulfanyl)cyclohex-1-ene-1-carbonyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C10H13NO/c1-8(2)6-11-5-4-10(7-11)9(3)12/h4-5,7H,1,6H2,2-3H3
BFZVVLWUILIIRX-UHFFFAOYSA-N
CC(=C)CN1C=CC(=C1)C(=O)C
C10H13NO
CC(=C)CN1C=CC(=C1)C(=O)C
1-[1-(2-methylprop-2-enyl)pyrrol-3-yl]ethanone
1-[1-(2-methylprop-2-en-1-yl)-1H-pyrrol-3-yl]ethan-1-one
{"alternativeParents":["CHEMONTID:0002257","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003671","intermediateNodes":["CHEMONTID:0000118","CHEMONTID:0003670"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromati...
null
null
InChI=1S/11CO.4Ir/c11*1-2;;;;/q;;;;;;;;;2*-2;;;;+2
BFZZIEZLEGQGKD-UHFFFAOYSA-N
O=[C--]1[Ir]23(C#[O])(C#[O])[Ir]4(C#[O])(C#[O])(C#[O])[Ir]22(C#[O])(C#[O])[C--](=O)[Ir++]1342(C#[O])C#[O]
C11Ir4O11
null
null
1,1,3,3,4,4,4,5,5-nonakis(hydroxymethyl)-2,6-dioxo-1,3,4,5-tetrairidapentacyclo[2.2.0.0¹,³.0¹,⁵.0³,⁵]hexane-1,1-bis(ylium)-2,2,6,6-tetrauide
null
null
null
InChI=1S/C17H20ClFN2O2/c1-3-8-17(10-4-5-10)13-12(7-6-11(19)14(13)18)21-16(23)15(17)20-9(2)22/h6-7,10,15H,3-5,8H2,1-2H3,(H,20,22)(H,21,23)
BGABFEJVBRYEGZ-UHFFFAOYSA-N
CCCC1(C2CC2)C(NC(C)=O)C(=O)NC2=CC=C(F)C(Cl)=C12
C17H20ClFN2O2
null
null
N-(5-chloro-4-cyclopropyl-6-fluoro-2-oxo-4-propyl-1,2,3,4-tetrahydroquinolin-3-yl)acetamide
null
null
null
InChI=1S/C20H8BrF6N7O/c21-14-16(34-8-30-12-5-10(19(22,23)24)1-2-11(12)17(34)35)32-18-29-6-9(7-33(14)18)15-28-4-3-13(31-15)20(25,26)27/h1-8H
BGACMVHNJBKJBO-UHFFFAOYSA-N
FC(F)(F)C1=CC=C2C(=C1)N=CN(C1=C(Br)N3C=C(C=NC3=N1)C1=NC=CC(=N1)C(F)(F)F)C2=O
C20H8BrF6N7O
FC(F)(F)C1=CC=C2C(=C1)N=CN(C1=C(Br)N3C=C(C=NC3=N1)C1=NC=CC(=N1)C(F)(F)F)C2=O
null
3-{3-bromo-6-[4-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyrimidin-2-yl}-7-(trifluoromethyl)-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C22H33N3O2/c1-17(2)15-27-20-6-4-18(5-7-20)14-25-21(26)24(16-22(25)10-11-22)19-8-12-23(3)13-9-19/h4-7,17,19H,8-16H2,1-3H3
BGAFVDCENCWYCS-UHFFFAOYSA-N
CC(C)COC1=CC=C(C=C1)CN2C(=O)N(CC23CC3)C4CCN(CC4)C
C22H33N3O2
CC(C)COC1=CC=C(C=C1)CN2C(=O)N(CC23CC3)C4CCN(CC4)C
6-(1-methylpiperidin-4-yl)-4-[[4-(2-methylpropoxy)phenyl]methyl]-4,6-diazaspiro[2.4]heptan-5-one
6-(1-methylpiperidin-4-yl)-4-{[4-(2-methylpropoxy)phenyl]methyl}-4,6-diazaspiro[2.4]heptan-5-one
null
null
null
InChI=1S/C24H20ClNO2/c1-13-22(19-10-14(25)8-9-20(19)26-13)24-17-7-5-4-6-16(17)18-11-15(27-2)12-21(28-3)23(18)24/h4-12,24,26H,1-3H3
BGAKTWNSMZBCLA-UHFFFAOYSA-N
COC1=CC(OC)=C2C(C3=CC=CC=C3C2=C1)C1=C(C)NC2=CC=C(Cl)C=C12
C24H20ClNO2
CC1=C(C2=C(N1)C=CC(=C2)Cl)C3C4=CC=CC=C4C5=CC(=CC(=C35)OC)OC
5-chloro-3-(1,3-dimethoxy-9H-fluoren-9-yl)-2-methyl-1H-indole
5-chloro-3-(1,3-dimethoxy-9H-fluoren-9-yl)-2-methyl-1H-indole
{"alternativeParents":["CHEMONTID:0004196","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0002257","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000020","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C17H20O4/c1-13(18)9-11-17(10-5-8-15(17)19)16(20)21-12-14-6-3-2-4-7-14/h2-4,6-7H,5,8-12H2,1H3
BGALHTNEOZJCMJ-UHFFFAOYSA-N
CC(=O)CCC1(CCCC1=O)C(=O)OCC2=CC=CC=C2
C17H20O4
CC(=O)CCC1(CCCC1=O)C(=O)OCC2=CC=CC=C2
benzyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
benzyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
{"alternativeParents":["CHEMONTID:0000324","CHEMONTID:0003487","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001097","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0001097",...
null
null
InChI=1S/C18H12BrClF7NO3S/c1-8(2)32(29,30)13-7-28-6-12(20)14(13)15(18(26,27)31-15)9-3-4-10(11(19)5-9)16(21,22)17(23,24)25/h3-8H,1-2H3
BGAOXONSQKRJRE-UHFFFAOYSA-N
CC(C)[S](=O)(=O)C1=CN=CC(Cl)=C1C1(OC1(F)F)C1=CC(Br)=C(C=C1)C(F)(F)C(F)(F)F
C18H12BrClF7NO3S
null
null
4-{2-[3-bromo-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-3,3-difluorooxiran-2-yl}-3-chloro-5-(propane-2-sulfonyl)pyridine
null
null
null
InChI=1S/C24H27FN2O2/c1-14(2)19(13-23(28)26-15(3)4)18-10-11-22(27-24(18)29)17-9-8-16-6-5-7-21(25)20(16)12-17/h5-12,14-15,19H,13H2,1-4H3,(H,26,28)(H,27,29)
BGARCLJBHYNGIT-UHFFFAOYSA-N
CC(C)C(CC(=O)NC(C)C)C1=CC=C(NC1=O)C2=CC3=C(C=CC=C3F)C=C2
C24H27FN2O2
CC(C)NC(=O)CC(c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O)C(C)C
3-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-4-methyl-N-propan-2-ylpentanamide
3-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1,2-dihydropyridin-3-yl]-4-methyl-N-(propan-2-yl)pentanamide
null
null
null
InChI=1S/C28H23Br2NO2S4/c1-3-5-8-14(4-2)13-31-27(32)17-18(28(31)33)20-22(30)24(16-10-7-12-35-16)37-26(20)25-19(17)21(29)23(36-25)15-9-6-11-34-15/h6-7,9-12,14H,3-5,8,13H2,1-2H3
BGAUMDKHOIWGJL-UHFFFAOYSA-N
CCCCC(CC)CN1C(=O)C2=C(C1=O)C1=C(SC(C3=CC=CS3)=C1Br)C1=C2C(Br)=C(S1)C1=CC=CS1
C28H23Br2NO2S4
null
null
5,13-dibromo-9-(2-ethylhexyl)-4,14-bis(thiophen-2-yl)-3,15-dithia-9-azatetracyclo[10.3.0.0²,⁶.0⁷,¹¹]pentadeca-1(12),2(6),4,7(11),13-pentaene-8,10-dione
null
null
null
InChI=1S/C30H35N7O3/c1-19-6-4-8-24-27(19)32-12-13-36(24)25-14-21-17-34-30(33-16-20-9-10-23(39-2)15-26(20)40-3)35-28(21)37(29(25)38)22-7-5-11-31-18-22/h4,6,8-10,14-15,17,22,31-32H,5,7,11-13,16,18H2,1-3H3,(H,33,34,35)/t22-/m1/s1
BGAVVBGTMTUJII-JOCHJYFZSA-N
CC1=C2C(=CC=C1)N(CCN2)C3=CC4=CN=C(N=C4N(C3=O)[C@@H]5CCCNC5)NCC6=C(C=C(C=C6)OC)OC
C30H35N7O3
CC1=C2C(=CC=C1)N(CCN2)C3=CC4=CN=C(N=C4N(C3=O)C5CCCNC5)NCC6=C(C=C(C=C6)OC)OC
2-[(2,4-dimethoxyphenyl)methylamino]-6-(5-methyl-3,4-dihydro-2H-quinoxalin-1-yl)-8-[(3R)-piperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one
2-{[(2,4-dimethoxyphenyl)methyl]amino}-6-(5-methyl-1,2,3,4-tetrahydroquinoxalin-1-yl)-8-[(3R)-piperidin-3-yl]-7H,8H-pyrido[2,3-d]pyrimidin-7-one
null
null
null
InChI=1S/C20H13FN4O2S2/c21-18-11-23-19-4-2-1-3-16(19)17(18)10-25-29(26,27)20-9-14(12-28-20)5-6-15-7-8-22-13-24-15/h1-4,7-9,11-13,25H,10H2
BGAWZXCDKBKXKP-UHFFFAOYSA-N
FC1=C(CN[S](=O)(=O)C2=CC(=CS2)C#CC2=NC=NC=C2)C2=C(C=CC=C2)N=C1
C20H13FN4O2S2
null
null
N-[(3-fluoroquinolin-4-yl)methyl]-4-[2-(pyrimidin-4-yl)ethynyl]thiophene-2-sulfonamide
null
null
null
InChI=1S/C23H24ClF3N2O4S/c1-11(2)32-21(31)33-17-16(20(30)29(6)28-19(17)24)15-14-8-7-12(3)9-13(14)10-22(4,5)18(15)34-23(25,26)27/h7-9,11H,10H2,1-6H3
BGAZCGYFCCEJJT-UHFFFAOYSA-N
CC(C)OC(=O)OC1=C(C(=O)N(C)N=C1Cl)C1=C(SC(F)(F)F)C(C)(C)CC2=CC(C)=CC=C12
C23H24ClF3N2O4S
null
null
3-chloro-1-methyl-6-oxo-5-{3,3,6-trimethyl-2-[(trifluoromethyl)sulfanyl]-3,4-dihydronaphthalen-1-yl}-1,6-dihydropyridazin-4-yl propan-2-yl carbonate
null
null
null
InChI=1S/C30H35N2.2C18H13N2.Ir/c1-17(2)23-19(5)24(18(3)4)26-27-25(23)20-12-8-9-13-21(20)28-31-16-22(32(27)28)29(6)14-10-11-15-30(26,29)7;2*1-13-10-11-18(19-12-13)20-16-8-4-2-6-14(16)15-7-3-5-9-17(15)20;/h8-9,12,16-18H,10-11,14-15H2,1-7H3;2*2-8,10-12H,1H3;/q3*-1;+3/i5D3;;;
BGBBIJXXPQLGCK-CKRAVIQYSA-N
C=12C3=C(C(=C(C4=C3N3C(C5(C4(C)CCCC5)C)=C[N]4=C3C=1[C-]([Ir+3]4134[C-]5=CC=CC6=C5N(C5=CC=C(C)C=[N]15)C1=CC=CC=C61)=CC=C2)C(C)C)C([2H])([2H])[2H])C(C)C.C1(=CC=C(C)C=[N]31)N1C2=CC=CC=C2C2=C1[C-]4=CC=C2
C66H61IrN6
null
null
null
null
null
null
InChI=1S/C20H14ClF4N5O3S/c1-10-8-33-18(26-10)11-6-13(21)16(7-14(11)22)32-9-12-15(30-19(31)29(2)27-28-30)4-3-5-17(12)34-20(23,24)25/h3-8H,9H2,1-2H3
BGBDPDSFNAMVPV-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C3=NC(C)=CO3)C(F)=C2)C(SC(F)(F)F)=CC=C1
C20H14ClF4N5O3S
null
null
1-(2-{[2-chloro-5-fluoro-4-(4-methyl-1,3-oxazol-2-yl)phenoxy]methyl}-3-[(trifluoromethyl)sulfanyl]phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H15F5N4O4S2/c1-3-24-6-9(10(26)5-11(24)29-7-15(17,18)16(19,20)21)12-13(31(27,28)4-2)25-14(23-12)30-8-22-25/h5-6,8H,3-4,7H2,1-2H3
BGBFSQOVRGKQPB-UHFFFAOYSA-N
CCN1C=C(C2=C(N3N=CSC3=N2)[S](=O)(=O)CC)C(=O)C=C1OCC(F)(F)C(F)(F)F
C16H15F5N4O4S2
null
null
5-[5-(ethanesulfonyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]-1-ethyl-2-(2,2,3,3,3-pentafluoropropoxy)-1,4-dihydropyridin-4-one
null
null
null
InChI=1S/C22H21F3N4O2S/c1-31-20(30)18(11-15-3-2-10-26-12-15)32-21-28-27-19(29(21)13-14-4-5-14)16-6-8-17(9-7-16)22(23,24)25/h2-3,6-10,12,14,18H,4-5,11,13H2,1H3
BGBIHCYDQRFTCP-UHFFFAOYSA-N
COC(=O)C(CC1=CN=CC=C1)SC1=NN=C(N1CC1CC1)C1=CC=C(C=C1)C(F)(F)F
C22H21F3N4O2S
null
null
methyl 2-{[4-(cyclopropylmethyl)-5-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]sulfanyl}-3-(pyridin-3-yl)propanoate
null
null
null
InChI=1S/C29H51NO3.ClH/c1-19(8-7-15-30-13-5-4-6-14-30)22-9-10-23-27-24(18-26(33)29(22,23)3)28(2)12-11-21(31)16-20(28)17-25(27)32;/h19-27,31-33H,4-18H2,1-3H3;1H/t19-,20+,21-,22-,23+,24+,25-,26+,27+,28+,29-;/m1./s1
BGBIITYOQUHVGK-DQNFSWHSSA-N
Cl.[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCN1CCCCC1
C29H52ClNO3
Cl.[H]C1(CCC2([H])C3([H])C(O)CC4([H])CC(O)CCC4(C)C3([H])CC(O)C12C)C(C)CCCN1CCCCC1
null
(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-9a,11a-dimethyl-1-[(2R)-5-(piperidin-1-yl)pentan-2-yl]-hexadecahydro-1H-cyclopenta[a]phenanthrene-4,7,11-triol hydrochloride
null
null
null
InChI=1S/C20H17F3N4O4/c1-2-24-16(26-31-19(28)29-12-13-7-4-3-5-8-13)14-9-6-10-15(11-14)17-25-18(30-27-17)20(21,22)23/h3-11H,2,12H2,1H3,(H,24,26)
BGBINORFOBPYSH-UHFFFAOYSA-N
CCNC(=NOC(=O)OCC1=CC=CC=C1)C1=CC=CC(=C1)C1=NOC(=N1)C(F)(F)F
C20H17F3N4O4
null
null
benzyl [(ethylamino)({3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl})methylidene]amino carbonate
null
null
null
InChI=1S/C19H14ClF3N6O4S/c1-28-19(30)29(27-26-28)12-4-3-10(21)15(20)9(12)7-32-18-24-11(8-34-18)16-13(33-17(22)23)5-6-14(25-16)31-2/h3-6,8,17H,7H2,1-2H3
BGBMNXJTABHSFY-UHFFFAOYSA-N
COC1=NC(C2=CSC(OCC3=C(C=CC(F)=C3Cl)N3N=NN(C)C3=O)=N2)=C(OC(F)F)C=C1
C19H14ClF3N6O4S
null
null
1-{3-chloro-2-[({4-[3-(difluoromethoxy)-6-methoxypyridin-2-yl]-1,3-thiazol-2-yl}oxy)methyl]-4-fluorophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C30H25N3O5/c1-18-11-9-10-16-22(18)24-17-23(20-12-5-3-6-13-20)26(31-30(35)21-14-7-4-8-15-21)28(34)25(24)29-27(33(36)37)19(2)32-38-29/h3-16,24-25H,17H2,1-2H3,(H,31,35)/t24-,25-/m0/s1
BGBRLYCEVUOMKX-DQEYMECFSA-N
CC1=NOC([C@H]2[C@@H](CC(C3=CC=CC=C3)=C(NC(=O)C3=CC=CC=C3)C2=O)C2=C(C)C=CC=C2)=C1[N](=O)=O
C30H25N3O5
null
null
N-[(4R,5R)-5-(3-methyl-4-nitro-1,2-oxazol-5-yl)-4-(2-methylphenyl)-6-oxo-2-phenylcyclohex-1-en-1-yl]benzamide
null
null
null
InChI=1S/C14H10N4O4S2/c1-24(20,21)10-6-16-14(17-7-10)22-13-9(8-19)2-4-15-12(13)11-3-5-18-23-11/h2-8H,1H3
BGBUSFHKPJYLJU-UHFFFAOYSA-N
C[S](=O)(=O)C1=CN=C(OC2=C(N=CC=C2C=O)C2=CC=NS2)N=C1
C14H10N4O4S2
null
null
3-[(5-methanesulfonylpyrimidin-2-yl)oxy]-2-(1,2-thiazol-5-yl)pyridine-4-carbaldehyde
null
null
null
InChI=1S/C17H23F3N4O3/c1-4-6-13(25)27-14-16(7-5-8-16)10-22(2)15(26)24(14)12-9-11(17(18,19)20)23(3)21-12/h9,14H,4-8,10H2,1-3H3
BGBVVOFFOSLFRZ-UHFFFAOYSA-N
CCCC(=O)OC1N(C2=NN(C)C(=C2)C(F)(F)F)C(=O)N(C)CC11CCC1
C17H23F3N4O3
null
null
8-methyl-6-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-7-oxo-6,8-diazaspiro[3.5]nonan-5-yl butanoate
null
null
null
InChI=1S/C18H22ClFN2OS/c1-6-24(23)16-11-21-10-15(20)17(16)22(5)12-7-8-13(14(19)9-12)18(2,3)4/h7-11H,6H2,1-5H3
BGBWXWATNCMZEO-UHFFFAOYSA-N
CC[S](=O)C1=CN=CC(F)=C1N(C)C1=CC(Cl)=C(C=C1)C(C)(C)C
C18H22ClFN2OS
null
null
N-(4-tert-butyl-3-chlorophenyl)-3-(ethanesulfinyl)-5-fluoro-N-methylpyridin-4-amine
null
null
null
InChI=1S/C19H16F3NO5S/c1-12-8-10-14(11-9-12)29(25,26)23-17(13(2)18(24)27-3)15-6-4-5-7-16(15)28-19(20,21)22/h4-11H,2H2,1,3H3
BGCATTYHRSSHPH-UHFFFAOYSA-N
COC(=O)C(=C)C(=N[S](=O)(=O)C1=CC=C(C)C=C1)C1=C(OC(F)(F)F)C=CC=C1
C19H16F3NO5S
null
null
methyl 2-{[(4-methylbenzenesulfonyl)imino][2-(trifluoromethoxy)phenyl]methyl}prop-2-enoate
null
null
null
InChI=1S/C20H20FN9O3S/c1-11-5-16(30(28-11)14-7-12(17(22)23)6-13(21)8-14)18(31)27-19-25-9-15(10-26-19)29-4-3-24-20(29)34(2,32)33/h3-4,6-10,16H,5H2,1-2H3,(H3,22,23)(H,25,26,27,31)
BGCBDAMDRRGFAY-UHFFFAOYSA-N
CC1=NN(C(C1)C(=O)NC1=NC=C(C=N1)N1C=CN=C1[S](C)(=O)=O)C1=CC(=CC(F)=C1)C(N)=N
C20H20FN9O3S
null
null
1-(3-carbamimidoyl-5-fluorophenyl)-N-[5-(2-methanesulfonyl-1H-imidazol-1-yl)pyrimidin-2-yl]-3-methyl-4,5-dihydro-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C28H38ClNO2S2/c1-8-13-24(20(3)9-2)34-26(18-19-33-25-17-12-14-21(29)27(25)31-7)30-22-15-10-11-16-23(22)32-28(4,5)6/h10-12,14-20,24H,8-9,13H2,1-7H3/b19-18+,30-26?
BGCBUEOYPKRWAL-KJNLLQOKSA-N
CCCC(SC(\C=C\SC1=C(OC)C(Cl)=CC=C1)=NC1=C(OC(C)(C)C)C=CC=C1)C(C)CC
C28H38ClNO2S2
null
null
(2E)-N-[2-(tert-butoxy)phenyl]-3-[(3-chloro-2-methoxyphenyl)sulfanyl]-1-[(3-methylheptan-4-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C29H44O4/c1-17-8-13-29(31-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)30)9-11-27(20,4)23(22)10-12-28(24,26)5/h10,12,17-18,20-26H,6-9,11,13-16H2,1-5H3/t17-,18+,20+,21+,22-,23+,24+,25+,26+,27+,28+,29-/m1/s1
BGCCNRJWJYMBBE-OMRXZHHXSA-N
[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@H](CC[C@]5(C)[C@@]4([H])C=C[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2)OC(C)=O
C29H44O4
[H]C12CC3([H])C4([H])CCC5([H])CC(CCC5(C)C4([H])C=CC3(C)C1([H])C(C)C1(CCC(C)CO1)O2)OC(C)=O
null
(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-10'-en-16'-yl acetate
null
null
null
InChI=1S/C81H131N25O27/c1-10-39(4)63(78(130)104-62(38(2)3)80(132)133)105-73(125)51(25-27-59(113)114)97-65(117)40(5)92-57(110)36-90-68(120)53(32-46-35-88-37-91-46)100-76(128)55(34-60(115)116)103-79(131)64(44(9)108)106-72(124)48(22-15-17-29-83)96-66(118)41(6)93-69(121)47(21-14-16-28-82)95-67(119)42(7)94-74(126)54(33-56(8...
BGCFGOLSNRGEQT-FEPGFZMLSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C(C...
C81H131N25O27
null
null
(4S)-4-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-phenylpropanamido]-5-carbamimidamidopentanamido]-4-carboxybutanamido]-3-carbamoylpropanamido]propanamido]hexanamido]propanamido]hexanamido]-3-hydroxybutana...
null
null
null
InChI=1S/C48H75N15O13/c1-24(2)18-32(60-45(74)35-9-7-17-63(35)47(76)38(50)26(5)64)43(72)58-31(14-15-36(49)66)41(70)57-30(8-6-16-54-48(51)52)42(71)62-39(25(3)4)46(75)61-34(20-28-21-53-23-56-28)44(73)59-33(40(69)55-22-37(67)68)19-27-10-12-29(65)13-11-27/h10-13,21,23-26,30-35,38-39,64-65H,6-9,14-20,22,50H2,1-5H3,(H2,49,66)...
BGCFSWNVHQVRJH-OAWHKPTDSA-N
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(O)=O
C48H75N15O13
null
null
2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-4-carbamoylbutanamido]-5-carbamimidamidopentanamido]-3-methylbutanamido]-3-(1H-imidazol-5-yl)propanamido]-3-(4-hydroxyphenyl)propanamido]acetic acid
null
null
null
InChI=1S/C23H23F5N2O6/c1-22(2,3)36-21(32)35-17-16(19(31)30(4)29-18(17)33-5)15-13-10-12(23(26,27)28)8-6-11(13)7-9-14(15)34-20(24)25/h6,8,10,20H,7,9H2,1-5H3
BGCHDZMNESBGOU-UHFFFAOYSA-N
COC1=NN(C)C(=O)C(=C1OC(=O)OC(C)(C)C)C1=C(CCC2=CC=C(C=C12)C(F)(F)F)OC(F)F
C23H23F5N2O6
COC1=NN(C)C(=O)C(=C1OC(=O)OC(C)(C)C)C1=C(CCC2=CC=C(C=C12)C(F)(F)F)OC(F)F
null
tert-butyl 5-[2-(difluoromethoxy)-7-(trifluoromethyl)-3,4-dihydronaphthalen-1-yl]-3-methoxy-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C10H9B.C7H8.BF4.Rh/c1-2-6-10(7-3-1)11-8-4-5-9-11;1-7-5-3-2-4-6-7;2-1(3,4)5;/h1-9H;2-6H,1H3;;/q;;-1;+1
BGCJCKGPTVVOHS-UHFFFAOYSA-N
[Rh+]123456789%10[CH]%11=[CH]1[CH]2=[CH]3[B]4%11C1=CC=CC=C1.[CH]51=[CH]6[CH]7=[CH]8[CH]9=[C]%101C.[B+3]([F-])([F-])([F-])[F-]
C17H17B2F4Rh
null
null
7-methyl-2'-phenyl-2'λ⁴-bora-1-rhodaspiro[hexacyclo[3.2.0.0¹,³.0¹,⁴.0¹,⁶.0²,⁷]heptane-1,1'-pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane]-2,3',4,5',6-pentaen-1-ylium; [tris(λ²-fluoranidyl)-λ¹-boranetriiumyl]-λ²-fluoranide
null
null
null
InChI=1S/C2H4.3CO.W/c4*1-2;/h1-2H2;;;;/q;;;;+1
BGCPWFCHYVKBKJ-UHFFFAOYSA-N
[O]#C[W+]1([CH2]=[CH2]1)(C#[O])C#[O]
C5H4O3W
null
null
1,1,1-tris(hydroxymethyl)-1-tungstacycloprop-2-en-1-ylium
null
null
null
InChI=1S/C14H15NS/c15-6-5-13-9-14(10-16-13)7-11-3-1-2-4-12(11)8-14/h1-4,13H,5,7-10H2
BGCSEYPUIWOIMY-UHFFFAOYSA-N
N#CCC1CC2(CS1)CC1=CC=CC=C1C2
C14H15NS
null
null
2-{1,3-dihydrospiro[indene-2,3'-thiolan]-5'-yl}acetonitrile
null
null
null