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chemical-structure

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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/C10H11NO3S/c1-14-10(15)7-6-8-4-2-3-5-9(8)11(12)13/h2-5H,6-7H2,1H3
LSCYKYHIGVDXRK-UHFFFAOYSA-N
COC(=S)CCC1=C(C=CC=C1)[N](=O)=O
C10H11NO3S
null
null
methyl 3-(2-nitrophenyl)propanethioate
null
null
null
InChI=1S/C23H23FN2O5/c1-12-5-6-14(7-16(12)24)21-25-10-15(22(31)26(21)11-13(2)27)20(30)19-17(28)8-23(3,4)9-18(19)29/h5-7,10,28H,8-9,11H2,1-4H3
LSCYUEYFJRBXPU-UHFFFAOYSA-N
CC(=O)CN1C(=O)C(=CN=C1C1=CC(F)=C(C)C=C1)C(=O)C1=C(O)CC(C)(C)CC1=O
C23H23FN2O5
null
null
2-(3-fluoro-4-methylphenyl)-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-ene-1-carbonyl)-3-(2-oxopropyl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C22H30N2O6/c1-6-13-29-24-21(26)19(18-16(3)15(2)7-8-17(18)28-5)20(25)22(24)9-11-23(12-10-22)30-14-27-4/h6-8,25H,1,9-14H2,2-5H3
LSDDLMFRVGBOSU-UHFFFAOYSA-N
COCON1CCC2(CC1)N(OCC=C)C(=O)C(=C2O)C1=C(OC)C=CC(C)=C1C
C22H30N2O6
null
null
4-hydroxy-3-(6-methoxy-2,3-dimethylphenyl)-8-(methoxymethoxy)-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
null
null
null
InChI=1S/C18H20N4O3/c1-3-13-5-7-14(8-6-13)15-11-18(24-2,25-22-15)17(23)21-12-16-19-9-4-10-20-16/h4-10H,3,11-12H2,1-2H3,(H,21,23)
LSDFFPDWSQXGIS-UHFFFAOYSA-N
CCC1=CC=C(C=C1)C1=NOC(C1)(OC)C(=O)NCC1=NC=CC=N1
C18H20N4O3
null
null
3-(4-ethylphenyl)-5-methoxy-N-[(pyrimidin-2-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
null
null
null
InChI=1S/C34H43N5O5/c1-4-7-10-25-15-18-36-34(37-25)39(26(8-5-2)9-6-3)30(40)21-38-20-27(24-11-12-28-29(19-24)44-22-43-28)31(33(41)42)32(38)23-13-16-35-17-14-23/h11-19,26-27,31-32H,4-10,20-22H2,1-3H3,(H,41,42)/t27-,31-,32+/m1/s1
LSDFXBCFYCXRCW-HPENDQLSSA-N
CCCCC1=NC(=NC=C1)N(C(CCC)CCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=NC=C1)C(O)=O)C1=CC=C2OCOC2=C1
C34H43N5O5
null
null
(2R,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{[(4-butylpyrimidin-2-yl)(heptan-4-yl)carbamoyl]methyl}-2-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C95H162N26O35/c1-19-41(10)68(87(147)106-52(28-30-63(132)133)79(139)112-67(40(8)9)86(146)118-72(46(15)123)90(150)109-54(34-60(99)129)81(141)103-44(13)76(136)120-75(49(18)126)95(155)156)114-80(140)51(27-29-58(97)127)104-83(143)56(36-64(134)135)107-82(142)55(35-61(100)130)110-91(151)73(47(16)124)119-89(149)70(43(...
LSDHFLMBJLHVKL-HKIQFYGESA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCC(O)...
C95H162N26O35
null
null
(4S)-4-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S,3S)-2-[(2S,3R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S,3S)-2-[(2S,3R)-2-{2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido]acetamido}-3-hydroxybutanamido]-3-methylpentanamido]-3-methylbutanamido]hexanamido]-3-hydroxybutan...
null
null
null
InChI=1S/C14H15N3/c1-2-6-12(7-3-1)10-11-17-14-9-5-4-8-13(14)15-16-17/h1-3,6-7,10-11H,4-5,8-9H2/b11-10-
LSDHWFVDQKRNLH-KHPPLWFESA-N
C1CCC2=C(C1)N=NN2\C=C/C1=CC=CC=C1
C14H15N3
C1CCC2=C(C1)N=NN2C=CC1=CC=CC=C1
null
1-[(Z)-2-phenylethenyl]-4,5,6,7-tetrahydro-1H-1,2,3-benzotriazole
null
null
null
InChI=1S/C32H30N6O3/c33-20-23-7-4-8-27(18-23)36-32(41)37-29-10-9-25(30(39)35-26-11-14-34-15-12-26)19-28(29)31(40)38-16-13-24(21-38)17-22-5-2-1-3-6-22/h1-12,14-15,18-19,24,31,40H,13,16-17,21H2,(H,34,35,39)(H2,36,37,41)
LSDNFBMVHDTJKG-UHFFFAOYSA-N
OC(N1CCC(CC2=CC=CC=C2)C1)C1=C(NC(=O)NC2=CC(=CC=C2)C#N)C=CC(=C1)C(=O)NC1=CC=NC=C1
C32H30N6O3
null
null
3-[(3-benzylpyrrolidin-1-yl)(hydroxy)methyl]-4-{[(3-cyanophenyl)carbamoyl]amino}-N-(pyridin-4-yl)benzamide
null
null
null
InChI=1S/C22H16BrClF6N6O3S/c1-34-19(21(25,26)27)18(39-22(28,29)30)17(31-34)10-7-12(23)16(8-13(10)24)40-9-11-14(5-4-6-15(11)38-3)36-20(37)35(2)32-33-36/h4-8H,9H2,1-3H3
LSEBCOUKAAKVTF-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1CSC1=CC(Cl)=C(C=C1Br)C1=NN(C)C(=C1OC(F)(F)F)C(F)(F)F
C22H16BrClF6N6O3S
null
null
1-{2-[({2-bromo-5-chloro-4-[1-methyl-4-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl}sulfanyl)methyl]-3-methoxyphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H28N2O4S/c1-5-28-20(25)19(17-7-6-12-23-13-17)16-8-10-18(11-9-16)22(14-27-15-22)24-29(26)21(2,3)4/h6-13,19,24H,5,14-15H2,1-4H3
LSEINRSKFLIQGW-UHFFFAOYSA-N
CCOC(=O)C(C1=CC=C(C=C1)C1(COC1)N[S](=O)C(C)(C)C)C1=CN=CC=C1
C22H28N2O4S
null
null
ethyl 2-(4-{3-[(2-methylpropane-2-sulfinyl)amino]oxetan-3-yl}phenyl)-2-(pyridin-3-yl)acetate
null
null
null
InChI=1S/C18H14BrClFIN2O/c1-9-3-5-12(13(20)7-9)17(25)16-18(19)23-10(2)24(16)15-6-4-11(21)8-14(15)22/h3-8,17,25H,1-2H3
LSEJGWDRZZMNAR-UHFFFAOYSA-N
CC1=NC(Br)=C(C(O)C2=C(Cl)C=C(C)C=C2)N1C1=C(I)C=C(F)C=C1
C18H14BrClFIN2O
null
null
[4-bromo-1-(4-fluoro-2-iodophenyl)-2-methyl-1H-imidazol-5-yl](2-chloro-4-methylphenyl)methanol
null
null
null
InChI=1S/C36H63N9O13/c1-17(2)11-21(37)30(51)42-24(15-47)35(56)45-10-8-9-26(45)33(54)38-13-27(49)40-23(14-46)32(53)41-22(12-18(3)4)31(52)39-20(7)29(50)44-28(19(5)6)34(55)43-25(16-48)36(57)58/h17-26,28,46-48H,8-16,37H2,1-7H3,(H,38,54)(H,39,52)(H,40,49)(H,41,53)(H,42,51)(H,43,55)(H,44,50)(H,57,58)/t20-,21-,22-,23-,24-,25-...
LSERLYDRTQGQJX-JQIWFLRLSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(O)=O
C36H63N9O13
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}acetamido)-3-hydroxypropanamido]-4-methylpentanamido]propanamido]-3-methylbutanamido]-3-hydroxypropanoic acid
null
null
null
InChI=1S/C17H23N5O6S2/c1-2-8(23)15-28-14(9(29-15)7-10(24)21-3-5-27-6-4-21)22-12-11(30-17(22)26)13(25)20-16(18)19-12/h8-9,14-15,23H,2-7H2,1H3,(H3,18,19,20,25)/t8-,9-,14+,15+/m0/s1
LSESOORFFWFJBI-PVFTVIPPSA-N
CC[C@@H]([C@@H]1O[C@H]([C@@H](S1)CC(=O)N2CCOCC2)N3C4=C(C(=O)NC(=N4)N)SC3=O)O
C17H23N5O6S2
CCC(C1OC(C(S1)CC(=O)N2CCOCC2)N3C4=C(C(=O)NC(=N4)N)SC3=O)O
5-amino-3-[(2R,4S,5R)-2-[(1S)-1-hydroxypropyl]-4-(2-morpholin-4-yl-2-oxoethyl)-1,3-oxathiolan-5-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
5-amino-3-[(2R,4S,5R)-2-[(1S)-1-hydroxypropyl]-4-[2-(morpholin-4-yl)-2-oxoethyl]-1,3-oxathiolan-5-yl]-2H,3H,4H,7H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
null
null
null
InChI=1S/C20H22N2O2/c1-12(2)14-6-8-15(9-7-14)20-16-10-18(23-4)19(24-5)11-17(16)21-13(3)22-20/h6-12H,1-5H3
LSEUNLRHOPRCGR-UHFFFAOYSA-N
COC1=CC2=C(C=C1OC)C(=NC(C)=N2)C1=CC=C(C=C1)C(C)C
C20H22N2O2
CC1=NC2=CC(=C(C=C2C(=N1)C3=CC=C(C=C3)C(C)C)OC)OC
6,7-dimethoxy-2-methyl-4-(4-propan-2-ylphenyl)quinazoline
6,7-dimethoxy-2-methyl-4-[4-(propan-2-yl)phenyl]quinazoline
null
{"no":1,"tw":1,"jp":3,"wo":2,"ep":3,"ca":1,"us":2}
null
InChI=1S/C35H33N3O4/c1-3-29-28(10-7-15-38-16-18-41-19-17-38)32(26-8-5-4-6-9-26)35(27-13-11-24(22-36)12-14-27)34(29,39)33-30(40-2)20-25(23-37)21-31(33)42-35/h1,4-6,8-9,11-14,20-21,28-29,32,39H,7,10,15-19H2,2H3/t28-,29-,32+,34+,35-/m0/s1
LSEVWJYZNUTFDI-LBMRPYLYSA-N
COC1=C2C(O[C@]3([C@@H]([C@@H](CCCN4CCOCC4)[C@H](C#C)[C@@]23O)C2=CC=CC=C2)C2=CC=C(C=C2)C#N)=CC(=C1)C#N
C35H33N3O4
null
null
(2R,3R,4S,5S,6R)-6-(4-cyanophenyl)-3-ethynyl-2-hydroxy-12-methoxy-4-[3-(morpholin-4-yl)propyl]-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-10-carbonitrile
null
null
null
InChI=1S/C23H27FN2O4S/c1-3-4-12-26-21-9-7-17(13-19(21)23(22(26)27)10-5-11-23)25-31(28,29)15-16-6-8-18(30-2)14-20(16)24/h6-9,13-14,25H,3-5,10-12,15H2,1-2H3
LSEZRZPJJRWBGO-UHFFFAOYSA-N
CCCCN1C(=O)C2(CCC2)C2=CC(N[S](=O)(=O)CC3=C(F)C=C(OC)C=C3)=CC=C12
C23H27FN2O4S
null
null
N-{1'-butyl-2'-oxo-1',2'-dihydrospiro[cyclobutane-1,3'-indol]-5'-yl}-1-(2-fluoro-4-methoxyphenyl)methanesulfonamide
null
null
null
InChI=1S/C22H31N3OS.2C2HF3O2/c1-2-11-24(12-3-1)15-6-16-26-21-9-7-19(8-10-21)22-23-20(18-27-22)17-25-13-4-5-14-25;2*3-2(4,5)1(6)7/h7-10,18H,1-6,11-17H2;2*(H,6,7)
LSFGGONKHAZSEP-UHFFFAOYSA-N
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.C(COC1=CC=C(C=C1)C1=NC(CN2CCCC2)=CS1)CN1CCCCC1
C26H33F6N3O5S
null
null
1-[3-(4-{4-[(pyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl}phenoxy)propyl]piperidine; bis(trifluoroacetic acid)
null
null
null
InChI=1S/C22H19BrF3N5O2S/c1-3-5-12-6-4-7-16(31-22(32)30(2)28-29-31)14(12)11-33-17-9-8-13(10-15(17)23)19-18(20(24)25)27-21(26)34-19/h4,6-10,20H,3,5,11H2,1-2H3
LSFHNRQRPWRAFH-UHFFFAOYSA-N
CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Br)C=C(C=C1)C1=C(N=C(F)S1)C(F)F
C22H19BrF3N5O2S
null
null
1-[2-({2-bromo-4-[4-(difluoromethyl)-2-fluoro-1,3-thiazol-5-yl]phenoxy}methyl)-3-propylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C30H24N4O2.Pr/c1-19-11-21-15-31-25-7-3-5-9-27(25)33-17-23-13-20(2)14-24(30(23)36)18-34-28-10-6-4-8-26(28)32-16-22(12-19)29(21)35;/h3-18,35-36H,1-2H3;/q;+3/b31-15-,33-17-;
LSFIIXPGNQJQGR-JCHVEAJZSA-N
CC1=CC2=C3[OH][Pr+3]45[OH]C6=C(C=C(C)C=C6C=[N]4C4=CC=CC=C4[N]5=CC3=C1)\C=N/C1=CC=CC=C1\N=C/2 |c:13,16,21,23,27,30,33,37,39,42,t:1,3,8,10,19,35,(11.66,6.86,;10.47,6.92,;9.43,5.29,;7.78,5.54,;7.07,7.13,;5.21,7.25,;4.22,9.11,;2.69,8.38,;1.72,7.1,;.59,6.06,;1.65,5.22,;3.49,4.52,;3.7,3.34,;4.01,4.99,;3.04,6.28,;4.36,7.66,;5...
C30H24N4O2Pr
CC1=CC2=C3[OH][Pr+3]45[OH]C6=C(C=C(C)C=C6C=[N]4C4=CC=CC=C4[N]5=CC3=C1)C=NC1=CC=CC=C1N=C2
null
null
null
null
null
InChI=1S/K.3O.Pb/q+1;;;;-4
LSFMTCCUWVOQIC-UHFFFAOYSA-N
[K+].O=[Pb-4](=O)=O
KO3Pb
null
null
potassium trioxoplumbanetetrauide
null
null
null
InChI=1S/C19H16F7NO2S/c1-2-28-5-6-29-15-9-27-4-3-12(15)17(10-18(17,22)23)16-13(20)7-11(8-14(16)21)30-19(24,25)26/h3-4,7-9H,2,5-6,10H2,1H3
LSFTYLBETLSEEX-UHFFFAOYSA-N
CCOCCOC1=CN=CC=C1C1(CC1(F)F)C1=C(F)C=C(SC(F)(F)F)C=C1F
C19H16F7NO2S
null
null
4-(1-{2,6-difluoro-4-[(trifluoromethyl)sulfanyl]phenyl}-2,2-difluorocyclopropyl)-3-(2-ethoxyethoxy)pyridine
null
null
null
InChI=1S/C21H15F5N6O2S/c1-2-27-35(33,34)17-7-5-15(13-4-3-12(22)11-14(13)23)28-20(17)16-6-8-19(30-29-16)32-10-9-18(31-32)21(24,25)26/h3-11,27H,2H2,1H3
LSFZQYJLXRBKQJ-UHFFFAOYSA-N
CCN[S](=O)(=O)C1=C(N=C(C=C1)C1=C(F)C=C(F)C=C1)C1=CC=C(N=N1)N1C=CC(=N1)C(F)(F)F
C21H15F5N6O2S
null
null
6-(2,4-difluorophenyl)-N-ethyl-2-{6-[3-(trifluoromethyl)-1H-pyrazol-1-yl]pyridazin-3-yl}pyridine-3-sulfonamide
null
null
null
InChI=1S/C17H13BrF3N3O2/c1-9(25)26-5-4-11(12-6-10(19)2-3-14(12)20)13(7-22)16-17(21)24-15(18)8-23-16/h2-3,6,8,11,13H,4-5H2,1H3/t11-,13+/m1/s1
LSGCPLKQFCLMIZ-VEZULTJBSA-N
CC(=O)OCC[C@@H]([C@H](C#N)C1=NC=C(Br)N=C1F)C1=C(F)C=CC(F)=C1
C17H13BrF3N3O2
null
null
(3S,4S)-4-(5-bromo-3-fluoropyrazin-2-yl)-4-cyano-3-(2,5-difluorophenyl)butyl acetate
null
null
null
InChI=1S/C18H25FN3O4P/c1-7-22-15(11-16(21-22)18(2,3)4)17(23)20-14-10-12(8-9-13(14)19)26-27(6,24)25-5/h8-11H,7H2,1-6H3,(H,20,23)
LSGFZUWNZWQOQT-UHFFFAOYSA-N
CCN1N=C(C=C1C(=O)NC1=CC(O[P](C)(=O)OC)=CC=C1F)C(C)(C)C
C18H25FN3O4P
null
null
3-(3-tert-butyl-1-ethyl-1H-pyrazole-5-amido)-4-fluorophenyl methyl methylphosphonate
null
null
null
InChI=1S/C22H18F4N4O4S2/c1-29-21(31)30(28-27-29)14-5-4-6-15(34-22(24,25)26)13(14)11-33-16-8-7-12(9-17(16)32-2)20-18(35-3)10-19(23)36-20/h4-10H,11H2,1-3H3
LSGKLXAZPQFVAK-UHFFFAOYSA-N
COC1=C(OCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)C=CC(=C1)C1=C(SC)C=C(F)S1
C22H18F4N4O4S2
COC1=C(OCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)C=CC(=C1)C1=C(SC)C=C(F)S1
null
1-[2-({4-[5-fluoro-3-(methylsulfanyl)thiophen-2-yl]-2-methoxyphenoxy}methyl)-3-(trifluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H17ClF6N6O2/c1-3-12-5-4-6-16(35-20(36)33(2)31-32-35)14(12)11-37-17-8-7-13(9-15(17)21(24,25)26)34-10-18(23)30-19(34)22(27,28)29/h4-10H,3,11H2,1-2H3
LSGMCHRZWYCRLK-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)N1C=C(Cl)N=C1C(F)(F)F)C(F)(F)F
C22H17ClF6N6O2
null
null
1-[2-({4-[4-chloro-2-(trifluoromethyl)-1H-imidazol-1-yl]-2-(trifluoromethyl)phenoxy}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C67H81N13O18.C2HF3O2/c1-41(2)59(79-63(87)53(18-21-58(84)85)75-55(81)22-26-93-29-31-95-33-34-96-32-30-94-28-25-80-56(82)19-20-57(80)83)64(88)76-52(11-6-23-69-66(68)91)62(86)74-47-15-12-43(13-16-47)40-98-67(92)70-24-27-97-49-37-46-35-44(14-17-50(46)72-38-49)60-61(51-10-4-7-42(3)73-51)78-54(77-60)39-71-48-9-5-8-4...
LSGNPSVPOMVVTC-SNEAJQDWSA-N
OC(=O)C(F)(F)F.CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CCOCCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)NC1=CC=C(COC(=O)NCCOC2=CC3=C(C=CC(=C3)C3=C(N=C(CNC4=CC(=CC=C4)C(O)=O)N3)C3=CC=CC(C)=N3)N=C2)C=C1
C69H82F3N13O20
OC(=O)C(F)(F)F.CC(C)C(NC(=O)C(CCC(O)=O)NC(=O)CCOCCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)NC(CCCNC(N)=O)C(=O)NC1=CC=C(COC(=O)NCCOC2=CC3=C(C=CC(=C3)C3=C(N=C(CNC4=CC(=CC=C4)C(O)=O)N3)C3=CC=CC(C)=N3)N=C2)C=C1
null
3-[({5-[3-(2-{[({4-[(2S)-5-(carbamoylamino)-2-[(2S)-2-[(2S)-4-carboxy-2-[1-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-3,6,9,12-tetraoxapentadecan-15-amido]butanamido]-3-methylbutanamido]pentanamido]phenyl}methoxy)carbonyl]amino}ethoxy)quinolin-6-yl]-4-(6-methylpyridin-2-yl)-1H-imidazol-2-yl}methyl)amino]benzoic acid; trifl...
null
null
null
InChI=1S/C44H79N9O16S/c1-12-21(6)31(40(64)51-32(22(7)54)41(65)47-27(13-14-30(58)59)37(61)53-35(25(10)57)44(68)69)49-39(63)29(18-20(4)5)48-42(66)33(23(8)55)52-43(67)34(24(9)56)50-38(62)28(15-16-70-11)46-36(60)26(45)17-19(2)3/h19-29,31-35,54-57H,12-18,45H2,1-11H3,(H,46,60)(H,47,65)(H,48,66)(H,49,63)(H,50,62)(H,51,64)(H,5...
LSGUSLYNRVVMAL-KNNPGYCPSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C44H79N9O16S
null
null
(4S)-4-[(2S,3R)-2-[(2S,3S)-2-[(2S)-2-[(2S,3R)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-4-(methylsulfanyl)butanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]-4-methylpentanamido]-3-methylpentanamido]-3-hydroxybutanamido]-4-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C16H22F3NO2S/c1-11(12-5-8-20-9-6-12)13(14(21)22-15(2,3)4)23-10-7-16(17,18)19/h5-6,8-9,11,13H,7,10H2,1-4H3
LSGVBUFWUSGLLB-UHFFFAOYSA-N
CC(C(SCCC(F)(F)F)C(=O)OC(C)(C)C)C1=CC=NC=C1
C16H22F3NO2S
CC(C(SCCC(F)(F)F)C(=O)OC(C)(C)C)C1=CC=NC=C1
null
tert-butyl 3-(pyridin-4-yl)-2-[(3,3,3-trifluoropropyl)sulfanyl]butanoate
null
null
null
InChI=1S/C16H30Br2O4/c1-13(19-9-7-17)21-11-15-3-5-16(6-4-15)12-22-14(2)20-10-8-18/h13-16H,3-12H2,1-2H3
LSGWOUAXNXJWHM-UHFFFAOYSA-N
CC(OCCBr)OCC1CCC(CC1)COC(C)OCCBr
C16H30Br2O4
CC(OCCBr)OCC1CCC(CC1)COC(C)OCCBr
1,4-bis[1-(2-bromoethoxy)ethoxymethyl]cyclohexane
1,4-bis({[1-(2-bromoethoxy)ethoxy]methyl})cyclohexane
null
null
null
InChI=1S/C32H30Cl2F3N3O3/c1-31(2,3)15-25-32(16-38,21-12-9-17(33)13-24(21)36)26(20-7-6-8-22(34)27(20)37)28(40(25)4)29(41)39-18-10-11-19(23(35)14-18)30(42)43-5/h6-14,25-26,28H,15H2,1-5H3,(H,39,41)/t25-,26-,28+,32-/m0/s1
LSHBWOYTVOXOEY-ULWUHOHFSA-N
CC(C)(C)C[C@H]1[C@]([C@H]([C@@H](N1C)C(=O)NC2=CC(=C(C=C2)C(=O)OC)F)C3=C(C(=CC=C3)Cl)F)(C#N)C4=C(C=C(C=C4)Cl)F
C32H30Cl2F3N3O3
CC(C)(C)CC1C(C(C(N1C)C(=O)NC2=CC(=C(C=C2)C(=O)OC)F)C3=C(C(=CC=C3)Cl)F)(C#N)C4=C(C=C(C=C4)Cl)F
methyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoate
methyl 4-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-amido]-2-fluorobenzoate
{"alternativeParents":["CHEMONTID:0004361","CHEMONTID:0004322","CHEMONTID:0002309","CHEMONTID:0002336","CHEMONTID:0003098","CHEMONTID:0001350","CHEMONTID:0000285","CHEMONTID:0002256","CHEMONTID:0003282","CHEMONTID:0000321","CHEMONTID:0003899","CHEMONTID:0001099","CHEMONTID:0001100","CHEMONTID:0001030","CHEMONTID:000103...
{"us":1}
null
InChI=1S/C19H12ClF3IN5OS2/c1-28-18(31)29(27-26-28)15-4-2-3-14(24)12(15)8-30-16-9-32-17(25-16)11-6-5-10(7-13(11)20)19(21,22)23/h2-7,9H,8H2,1H3
LSHJGYVUWQKYQM-UHFFFAOYSA-N
CN1N=NN(C1=S)C1=C(COC2=CSC(=N2)C2=C(Cl)C=C(C=C2)C(F)(F)F)C(I)=CC=C1
C19H12ClF3IN5OS2
null
null
1-{2-[({2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}oxy)methyl]-3-iodophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazole-5-thione
null
null
null
InChI=1S/C29H24N4O2/c1-20-31-26-19-32(28(34)24-14-12-21(18-30)13-15-24)17-16-25(26)29(35)33(20)27(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,27H,16-17,19H2,1H3
LSHJLLFKVOAPKX-UHFFFAOYSA-N
CC1=NC2=C(CCN(C2)C(=O)C2=CC=C(C=C2)C#N)C(=O)N1C(C1=CC=CC=C1)C1=CC=CC=C1
C29H24N4O2
CC1=NC2=C(CCN(C2)C(=O)C2=CC=C(C=C2)C#N)C(=O)N1C(C1=CC=CC=C1)C1=CC=CC=C1
4-(3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)benzonitrile
4-[3-(diphenylmethyl)-2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001859","CHEMONTID:0000178","CHEMONTID:0000321","CHEMONTID:0001530","CHEMONTID:0000291","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0002452","CHEMONTID:0000160","CHEMONTID:0000347","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:000...
{"us":1}
null
InChI=1S/C26H18O4/c27-25-21-22(24(30-25)20-12-10-16-6-2-4-8-18(16)14-20)26(28)29-23(21)19-11-9-15-5-1-3-7-17(15)13-19/h1-14,21-24H/t21-,22-,23-,24+/m0/s1
LSHLYBFMMSVTNA-NEWJYFPISA-N
[H][C@@]12[C@@H](OC(=O)[C@]1([H])[C@H](OC2=O)C1=CC2=C(C=CC=C2)C=C1)C1=CC2=C(C=CC=C2)C=C1
C26H18O4
[H]C12C(OC(=O)C1([H])C(OC2=O)C1=CC2=C(C=CC=C2)C=C1)C1=CC2=C(C=CC=C2)C=C1
null
(3R,3aS,6S,6aS)-3,6-bis(naphthalen-2-yl)-hexahydrofuro[3,4-c]furan-1,4-dione
null
null
null
InChI=1S/C26H15F2N5O2/c27-19-13-16-5-1-2-6-17(16)14-23(19)33-25-21(29-30-33)10-12-32(26(25)35)22-9-8-18(15-20(22)28)31-11-4-3-7-24(31)34/h1-15H
LSHPHRFMKRQKGY-UHFFFAOYSA-N
FC1=CC2=C(C=CC=C2)C=C1N1N=NC2=C1C(=O)N(C=C2)C1=C(F)C=C(C=C1)N1C=CC=CC1=O
C26H15F2N5O2
null
null
1-{3-fluoro-4-[3-(3-fluoronaphthalen-2-yl)-4-oxo-3H,4H,5H-[1,2,3]triazolo[4,5-c]pyridin-5-yl]phenyl}-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C28H32N2O4/c1-4-15-29(2)25(31)18-30-17-24(22-10-9-19-7-5-6-8-21(19)16-22)26(28(32)33)27(30)20-11-13-23(34-3)14-12-20/h5-14,16,24,26-27H,4,15,17-18H2,1-3H3,(H,32,33)/t24-,26-,27+/m1/s1
LSHRSTKKJPIBFR-IEUSDUHPSA-N
CCCN(C)C(=O)CN1C[C@@H]([C@H]([C@@H]1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=CC=CC=C4C=C3
C28H32N2O4
CCCN(C)C(=O)CN1CC(C(C1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=CC=CC=C4C=C3
(2R,3R,4S)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]-4-naphthalen-2-ylpyrrolidine-3-carboxylic acid
(2R,3R,4S)-2-(4-methoxyphenyl)-1-{[methyl(propyl)carbamoyl]methyl}-4-(naphthalen-2-yl)pyrrolidine-3-carboxylic acid
{"alternativeParents":["CHEMONTID:0000060","CHEMONTID:0000023","CHEMONTID:0000138","CHEMONTID:0002416","CHEMONTID:0004113","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0003899","CHEMONTID:0003449","CHEMONTID:0000090","CHEMONTID:0001664","CHEMONTID:0002239","CHEMONTID:0004176","CHEMONTID:0001137","CHEMONTID:000120...
null
null
InChI=1S/C25H25N7/c1-15-9-16(2)29-24-21(15)30-23(31-24)20-13-28-12-19(18-6-4-5-17(10-18)11-26)22(20)32-8-7-25(3,27)14-32/h4-6,9-10,12-13H,7-8,14,27H2,1-3H3,(H,29,30,31)/t25-/m0/s1
LSHSMWTWLILNCX-VWLOTQADSA-N
CC1=CC(=NC2=C1NC(=N2)C3=C(C(=CN=C3)C4=CC=CC(=C4)C#N)N5CC[C@](C5)(C)N)C
C25H25N7
CC1=CC(=NC2=C1NC(=N2)C3=C(C(=CN=C3)C4=CC=CC(=C4)C#N)N5CCC(C5)(C)N)C
3-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)pyridin-3-yl]benzonitrile
3-{4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-{5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl}pyridin-3-yl}benzonitrile
null
null
null
InChI=1S/C16H13F5N4O2/c1-2-8-24-13(12(17)18)23-25(15(24)27)9-7-22-14(26)10-5-3-4-6-11(10)16(19,20)21/h1,3-6,12H,7-9H2,(H,22,26)
LSHURBQMLPIMCV-UHFFFAOYSA-N
FC(F)C1=NN(CCNC(=O)C2=C(C=CC=C2)C(F)(F)F)C(=O)N1CC#C
C16H13F5N4O2
null
null
N-{2-[3-(difluoromethyl)-5-oxo-4-(prop-2-yn-1-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]ethyl}-2-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C55H41NO/c1-54(2,3)46-23-14-24-49-45(46)34-30-38-29-33-40(35-50(38)55(49)47-21-10-7-17-41(47)42-18-8-11-22-48(42)55)56(39-31-27-37(28-32-39)36-15-5-4-6-16-36)51-25-13-20-44-43-19-9-12-26-52(43)57-53(44)51/h4-35H,1-3H3
LSHUVICMVJSKTO-UHFFFAOYSA-N
CC(C)(C)C1=C2C=CC3=CC=C(C=C3C3(C4=CC=CC=C4C4=CC=CC=C34)C2=CC=C1)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=C2OC3=CC=CC=C3C2=CC=C1
C55H41NO
null
null
N-{[1,1'-biphenyl]-4-yl}-N-{12'-tert-butylspiro[fluorene-9,2'-tricyclo[9.4.0.0³,⁸]pentadecane]-1'(15'),3',5',7',9',11',13'-heptaen-5'-yl}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-amine
null
null
null
InChI=1S/C18H13N3O4/c1-3-8-21-15(9-11(2)13(10-19)17(21)23)16(22)20-14-7-5-4-6-12(14)18(24)25/h1,4-7,9H,8H2,2H3,(H,20,22)(H,24,25)
LSHVIAIXEPCAQS-UHFFFAOYSA-N
CC1=C(C(=O)N(C(=C1)C(=O)NC2=CC=CC=C2C(=O)O)CC#C)C#N
C18H13N3O4
CC1=C(C(=O)N(C(=C1)C(=O)NC2=CC=CC=C2C(=O)O)CC#C)C#N
2-[(5-cyano-4-methyl-6-oxo-1-prop-2-ynylpyridine-2-carbonyl)amino]benzoic acid
2-[5-cyano-4-methyl-6-oxo-1-(prop-2-yn-1-yl)-1,6-dihydropyridine-2-amido]benzoic acid
null
null
null
InChI=1S/C29H30F7N3O5/c30-23-6-2-1-4-18(23)15-39-9-3-5-22(24(27(39)42)25(40)37-43)26(41)38-10-7-17(8-11-38)16-44-21-13-19(28(31,32)33)12-20(14-21)29(34,35)36/h1-2,4,6,12-14,17,22,24,43H,3,5,7-11,15-16H2,(H,37,40)/t22-,24-/m0/s1
LSHYGPSNMMFFNY-UPVQGACJSA-N
ONC(=O)[C@@H]1[C@H](CCCN(CC2=C(F)C=CC=C2)C1=O)C(=O)N1CCC(COC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)CC1
C29H30F7N3O5
ONC(=O)C1C(CCCN(CC2=C(F)C=CC=C2)C1=O)C(=O)N1CCC(COC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)CC1
null
(3R,4S)-4-(4-{[3,5-bis(trifluoromethyl)phenoxy]methyl}piperidine-1-carbonyl)-1-[(2-fluorophenyl)methyl]-N-hydroxy-2-oxoazepane-3-carboxamide
null
null
null
InChI=1S/C30H23N3O3/c1-33-18-28(20-8-11-24(35-2)12-9-20)27(16-30(33)34)26-14-13-25(15-22(26)17-31)36-19-23-10-7-21-5-3-4-6-29(21)32-23/h3-16,18H,19H2,1-2H3
LSIDLXJOCQLTRX-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=CN(C)C(=O)C=C1C1=C(C=C(OCC2=NC3=C(C=CC=C3)C=C2)C=C1)C#N
C30H23N3O3
null
null
2-[5-(4-methoxyphenyl)-1-methyl-2-oxo-1,2-dihydropyridin-4-yl]-5-[(quinolin-2-yl)methoxy]benzonitrile
null
null
null
InChI=1S/C18H16BrN7O2S/c1-24-18(27)26(23-22-24)14-5-3-4-13(19)12(14)11-28-17-7-9-25(21-17)15-10-20-8-6-16(15)29-2/h3-10H,11H2,1-2H3
LSIDYZPEQRSUAZ-UHFFFAOYSA-N
CSC1=CC=NC=C1N1C=CC(OCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)=N1
C18H16BrN7O2S
null
null
1-{3-bromo-2-[({1-[4-(methylsulfanyl)pyridin-3-yl]-1H-pyrazol-3-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C12H10PS2.C12H27P.Cl.Ni/c14-13(15,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-4-7-10-13(11-8-5-2)12-9-6-3;;/h1-10H;4-12H2,1-3H3;;/q-1;;-1;+2
LSILSQMZFSLKME-UHFFFAOYSA-N
CCCC[P](CCCC)(CCCC)[Ni++]1([Cl-])[S-][P](=[S]1)(C1=CC=CC=C1)C1=CC=CC=C1 |c:21,23,28,30,t:19,26,(12.77,5.33,;11.44,4.56,;10.11,5.33,;8.77,4.56,;7.44,5.33,;6.67,4,;7.44,2.67,;6.67,1.33,;7.44,,;8.21,6.67,;9.75,6.67,;10.52,8,;12.06,8,;6.1,6.1,;6.87,7.44,;5.33,4.77,;4,5.54,;4.77,6.87,;2.67,6.31,;1.33,5.54,;,6.31,;,7.85,;1.3...
C24H37ClNiP2S2
null
null
null
null
null
null
InChI=1S/C19H18F3N5O4S/c20-19(21,22)18-25-17(27-30-18)14-9-7-13(8-10-14)4-3-6-16(23)26-31-32(28,29)12-15-5-1-2-11-24-15/h1-2,5,7-11H,3-4,6,12H2,(H2,23,26)
LSINJRKKCXLKBQ-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NO1)C1=CC=C(CCCC(=N)NO[S](=O)(=O)CC2=CC=CC=N2)C=C1
C19H18F3N5O4S
null
null
4-{4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}butanimidamido (pyridin-2-yl)methanesulfonate
null
null
null
InChI=1S/C12H16N2O/c13-12(15)14-8-3-6-10-4-1-2-5-11(10)7-9-14/h1-2,4-5H,3,6-9H2,(H2,13,15)
LSISRXZYMXPPEX-UHFFFAOYSA-N
NC(=O)N1CCCC2=CC=CC=C2CC1
C12H16N2O
C1CC2=CC=CC=C2CCN(C1)C(=O)N
2,4,5,6-tetrahydro-1H-3-benzazocine-3-carboxamide
1,2,3,4,5,6-hexahydro-3-benzazocine-3-carboxamide
{"alternativeParents":["CHEMONTID:0000517","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004007","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic compounds","subclass":"CHEMONTID:0004007...
null
null
InChI=1S/C16H18N2O3/c1-3-14-15(13-8-5-4-6-9-13)21-18(16(14)20)11-7-10-17-12(2)19/h3-6,8-9H,1,7,10-11H2,2H3,(H,17,19)
LSIXADZVKGUUPA-UHFFFAOYSA-N
CC(=O)NCCCN1OC(=C(C=C)C1=O)C1=CC=CC=C1
C16H18N2O3
null
null
N-[3-(4-ethenyl-3-oxo-5-phenyl-2,3-dihydro-1,2-oxazol-2-yl)propyl]acetamide
null
null
null
InChI=1S/C15H10F5N3O/c1-7-12(14(15(18,19)20)22-23(7)2)13(24)10(6-21)9-4-3-8(16)5-11(9)17/h3-5,10H,1-2H3
LSIXNFSOPAKPRH-UHFFFAOYSA-N
CN1N=C(C(C(=O)C(C#N)C2=C(F)C=C(F)C=C2)=C1C)C(F)(F)F
C15H10F5N3O
CN1N=C(C(C(=O)C(C#N)C2=C(F)C=C(F)C=C2)=C1C)C(F)(F)F
null
2-(2,4-difluorophenyl)-3-[1,5-dimethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-oxopropanenitrile
null
null
null
InChI=1S/C20H20ClN7O4S/c1-5-31-14-8-6-7-13(28-20(29)27(3)25-26-28)12(14)10-32-15-9-22-16(11(2)23-15)17-18(30-4)24-19(21)33-17/h6-9H,5,10H2,1-4H3
LSJBEIGNNFZLRN-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(C)=C(N=C1)C1=C(OC)N=C(Cl)S1
C20H20ClN7O4S
null
null
1-[2-({[5-(2-chloro-4-methoxy-1,3-thiazol-5-yl)-6-methylpyrazin-2-yl]oxy}methyl)-3-ethoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H15F6S.C8H4F6O3S/c22-20(23,24)19(21(25,26)27)15-11-13-18(14-12-15)28(16-7-3-1-4-8-16)17-9-5-2-6-10-17;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18(15,16)17/h1-14,19H;1-3H,(H,15,16,17)/q+1;/p-1
LSJDRLWWHOHWFB-UHFFFAOYSA-M
[O-][S](=O)(=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F.FC(F)(F)C(C1=CC=C(C=C1)[S+](C1=CC=CC=C1)C1=CC=CC=C1)C(F)(F)F
C29H18F12O3S2
[O-]S(=O)(=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F.FC(F)(F)C(C1=CC=C(C=C1)[S+](C1=CC=CC=C1)C1=CC=CC=C1)C(F)(F)F
null
[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]diphenylsulfanium 3,5-bis(trifluoromethyl)benzene-1-sulfonate
null
null
null
InChI=1S/C17H10BrClF4N2O/c18-16-24-15(19)12(8-9-4-6-10(20)7-5-9)25(16)14-11(21)2-1-3-13(14)26-17(22)23/h1-7,17H,8H2
LSJFFLSVPRVMKQ-UHFFFAOYSA-N
FC(F)OC1=C(N2C(Br)=NC(Cl)=C2CC2=CC=C(F)C=C2)C(F)=CC=C1
C17H10BrClF4N2O
null
null
2-bromo-4-chloro-1-[2-(difluoromethoxy)-6-fluorophenyl]-5-[(4-fluorophenyl)methyl]-1H-imidazole
null
null
null
InChI=1S/C6H8N4O/c7-4-2-1-3-9-5(4)6(11)10-8/h1-3H,7-8H2,(H,10,11)
LSJIEYHLDAINEC-UHFFFAOYSA-N
NNC(=O)C1=C(N)C=CC=N1
C6H8N4O
C1=CC(=C(N=C1)C(=O)NN)N
3-aminopyridine-2-carbohydrazide
3-aminopyridine-2-carbohydrazide
{"alternativeParents":["CHEMONTID:0000283","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001165","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001322","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C55H44N3OP/c59-60(47-22-7-2-8-23-47,48-24-9-3-10-25-48)49-26-15-21-44(39-49)40-29-33-45(34-30-40)55(37-13-4-14-38-55)46-35-31-43(32-36-46)53-56-52(42-18-5-1-6-19-42)57-54(58-53)51-28-16-20-41-17-11-12-27-50(41)51/h1-3,5-12,15-36,39H,4,13-14,37-38H2
LSJLPVXFCPPAJT-UHFFFAOYSA-N
C1CCC(CC1)(C2=CC=C(C=C2)C3=CC(=CC=C3)P(=O)(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=C(C=C6)C7=NC(=NC(=N7)C8=CC=CC=C8)C9=CC=CC1=CC=CC=C19
C55H44N3OP
C1CCC(CC1)(C2=CC=C(C=C2)C3=CC(=CC=C3)P(=O)(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=C(C=C6)C7=NC(=NC(=N7)C8=CC=CC=C8)C9=CC=CC1=CC=CC=C19
2-[4-[1-[4-(3-diphenylphosphorylphenyl)phenyl]cyclohexyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
2-(4-{1-[3'-(diphenylphosphoroso)-[1,1'-biphenyl]-4-yl]cyclohexyl}phenyl)-4-(naphthalen-1-yl)-6-phenyl-1,3,5-triazine
null
null
null
InChI=1S/C27H36N6O3/c1-18(26(35)29-24-16-23(30-31-24)19-11-12-19)20-7-4-9-22(15-20)28-27(36)21-8-5-14-33(17-21)25(34)10-6-13-32(2)3/h4,6-7,9-10,15-16,18-19,21H,5,8,11-14,17H2,1-3H3,(H,28,36)(H2,29,30,31,35)/b10-6+
LSJOQACXADDVKU-UXBLZVDNSA-N
CC(C1=CC(=CC=C1)NC(=O)C2CCCN(C2)C(=O)/C=C/CN(C)C)C(=O)NC3=NNC(=C3)C4CC4
C27H36N6O3
CC(C1=CC(=CC=C1)NC(=O)C2CCCN(C2)C(=O)C=CCN(C)C)C(=O)NC3=NNC(=C3)C4CC4
N-[3-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-3-carboxamide
N-(3-{1-[(5-cyclopropyl-1H-pyrazol-3-yl)carbamoyl]ethyl}phenyl)-1-[(2E)-4-(dimethylamino)but-2-enoyl]piperidine-3-carboxamide
null
null
null
InChI=1S/C30H27N5O2S/c1-34-30(36)35(33-32-34)25-10-5-9-22(20-12-13-20)24(25)18-37-28-17-16-27(29(31-28)21-14-15-21)38-26-11-4-7-19-6-2-3-8-23(19)26/h2-11,16-17,20-21H,12-15,18H2,1H3
LSJPEWQJCVDXLC-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=CC=CC(C2CC2)=C1COC1=CC=C(SC2=CC=CC3=C2C=CC=C3)C(=N1)C1CC1
C30H27N5O2S
null
null
1-[3-cyclopropyl-2-({[6-cyclopropyl-5-(naphthalen-1-ylsulfanyl)pyridin-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C2H8N2.BrH.2Cl.Co.2H3N/c3-1-2-4;;;;;;/h1-4H2;1H;;;;2*1H3/q;;2*-1;+3;;/p-1
LSJREOQQCVJSHB-UHFFFAOYSA-M
[Br-].[NH3][Co+3]1([NH3])([Cl-])([Cl-])[NH2]CC[NH2]1
C2H14BrCl2CoN4
null
null
null
null
null
null
InChI=1S/C7H8N4O/c1-2-5-4(3-8)6(12)11-7(9)10-5/h2H2,1H3,(H3,9,10,11,12)
LSJZTIUBLJXDTO-UHFFFAOYSA-N
CCC1=C(C(=O)NC(=N1)N)C#N
C7H8N4O
CCC1=C(C(=O)NC(=N1)N)C#N
2-amino-4-ethyl-6-oxo-1H-pyrimidine-5-carbonitrile
2-amino-6-ethyl-4-oxo-1,4-dihydropyrimidine-5-carbonitrile
{"alternativeParents":["CHEMONTID:0001262","CHEMONTID:0002202","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000291","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C13H16F3N5O2S/c1-17-10(22)7-24-5-3-4-8-6-9(19-21(8)2)11-18-12(23-20-11)13(14,15)16/h6H,3-5,7H2,1-2H3,(H,17,22)
LSKQIZDJEGTKOT-UHFFFAOYSA-N
CNC(=O)CSCCCC1=CC(=NN1C)C1=NOC(=N1)C(F)(F)F
C13H16F3N5O2S
null
null
N-methyl-2-[(3-{1-methyl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-pyrazol-5-yl}propyl)sulfanyl]acetamide
null
null
null
InChI=1S/C24H21Cl2N3O3S/c1-14-5-2-3-8-19(14)28-24(33)29-20(23(31)32)13-15-9-11-16(12-10-15)27-22(30)21-17(25)6-4-7-18(21)26/h2-12,20H,13H2,1H3,(H,27,30)(H,31,32)(H2,28,29,33)/t20-/m0/s1
LSKRHVNKVFBQDJ-FQEVSTJZSA-N
CC1=C(NC(=S)N[C@@H](CC2=CC=C(NC(=O)C3=C(Cl)C=CC=C3Cl)C=C2)C(O)=O)C=CC=C1
C24H21Cl2N3O3S
CC1=C(NC(=S)NC(CC2=CC=C(NC(=O)C3=C(Cl)C=CC=C3Cl)C=C2)C(O)=O)C=CC=C1
null
(2S)-3-[4-(2,6-dichlorobenzamido)phenyl]-2-{[(2-methylphenyl)carbamothioyl]amino}propanoic acid
null
null
null
InChI=1S/C18H18BrNO3/c1-2-22-18-12-14(13-6-8-15(19)9-7-13)11-17(23-18)16-5-3-4-10-20(16)21/h3-11,14,18H,2,12H2,1H3/t14-,18+/m1/s1
LSKROXOFSXJBHS-KDOFPFPSSA-N
CCO[C@@H]1C[C@@H](C=C(O1)C1=CC=CC=[N]1=O)C1=CC=C(Br)C=C1
C18H18BrNO3
null
null
2-[(2S,4S)-4-(4-bromophenyl)-2-ethoxy-3,4-dihydro-2H-pyran-6-yl]-1λ⁵-pyridin-1-one
null
null
null
InChI=1S/C13H20N6O.2ClH/c1-13(2,7-14)8-20-12-9(6-17-19(12)3)11-16-5-4-10(15)18-11;;/h4-6H,7-8,14H2,1-3H3,(H2,15,16,18);2*1H
LSKXLMDFFCQJJF-UHFFFAOYSA-N
CC(C)(CN)COC1=C(C=NN1C)C2=NC=CC(=N2)N.Cl.Cl
C13H22Cl2N6O
CC(C)(CN)COC1=C(C=NN1C)C2=NC=CC(=N2)N.Cl.Cl
2-[5-(3-amino-2,2-dimethylpropoxy)-1-methylpyrazol-4-yl]pyrimidin-4-amine;dihydrochloride
2-[5-(3-amino-2,2-dimethylpropoxy)-1-methyl-1H-pyrazol-4-yl]pyrimidin-4-amine dihydrochloride
null
null
null
InChI=1S/C37H54F9NO2Si/c1-25(2)29-19-17-28(18-20-29)23-48-47(31(32(7,8)9)30-15-13-12-14-16-30)33(10,11)24-49-50(26(3)4,27(5)6)22-21-34(38,39)35(40,41)36(42,43)37(44,45)46/h12-20,25-27,31H,21-24H2,1-11H3
LSKYHNFOBVANFY-UHFFFAOYSA-N
CC(C)C1=CC=C(C=C1)CON(C(C2=CC=CC=C2)C(C)(C)C)C(C)(C)CO[Si](CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C)C)C(C)C
C37H54F9NO2Si
CC(C)C1=CC=C(C=C1)CON(C(C2=CC=CC=C2)C(C)(C)C)C(C)(C)CO[Si](CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C)C)C(C)C
2,2-dimethyl-N-[2-methyl-1-[3,3,4,4,5,5,6,6,6-nonafluorohexyl-di(propan-2-yl)silyl]oxypropan-2-yl]-1-phenyl-N-[(4-propan-2-ylphenyl)methoxy]propan-1-amine
3-(2,2-dimethyl-1-phenylpropyl)-10,10,11,11,12,12,13,13,13-nonafluoro-4,4-dimethyl-7,7-bis(propan-2-yl)-1-[4-(propan-2-yl)phenyl]-2,6-dioxa-3-aza-7-silatridecane
{"alternativeParents":["CHEMONTID:0001563","CHEMONTID:0002811","CHEMONTID:0000355","CHEMONTID:0004479","CHEMONTID:0003200","CHEMONTID:0003998","CHEMONTID:0000158","CHEMONTID:0000323","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0000051","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C16H22O6/c1-16(2)21-14-13(12(8-17)20-15(14)22-16)19-9-10-4-6-11(18-3)7-5-10/h4-7,12-15,17H,8-9H2,1-3H3/t12-,13+,14-,15-/m0/s1
LSKZQSKIZXTXMM-XGUBFFRZSA-N
[H][C@@]12O[C@@H](CO)[C@@H](OCC3=CC=C(OC)C=C3)[C@]1([H])OC(C)(C)O2
C16H22O6
null
null
[(3aS,5S,6R,6aS)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]methanol
null
null
null
InChI=1S/C33H27BrN2O5/c34-23-9-11-27-24(14-23)33(25-15-29-30(16-28(25)37)41-19-40-29,32(38)36(27)17-20-5-2-1-3-6-20)22-8-10-26-21(13-22)18-39-31-7-4-12-35(26)31/h1-3,5-6,8-11,13-16,31,37H,4,7,12,17-19H2/t31-,33+/m0/s1
LSLCXYZQXXGGMF-SZIJZIBZSA-N
[H][C@]12CCCN1C1=CC=C(C=C1CO2)[C@]1(C(=O)N(CC2=CC=CC=C2)C2=CC=C(Br)C=C12)C1=C(O)C=C2OCOC2=C1
C33H27BrN2O5
[H]C12CCCN1C1=CC=C(C=C1CO2)C1(C(=O)N(CC2=CC=CC=C2)C2=CC=C(Br)C=C12)C1=C(O)C=C2OCOC2=C1
null
(3R)-1-benzyl-5-bromo-3-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-3-[(6S)-7-oxa-2-azatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-11-yl]-2,3-dihydro-1H-indol-2-one
null
null
null
InChI=1S/C21H19ClFN3O3S/c1-2-30(28)8-7-29-21(27)10-17(15-4-6-20(22)26-13-15)18(12-25)14-3-5-19(23)16(9-14)11-24/h3-6,9,13,17-18H,2,7-8,10H2,1H3/t17-,18+,30?/m0/s1
LSLGWFXBZZVHGA-QLFKTIFPSA-N
CC[S](=O)CCOC(=O)C[C@H]([C@H](C#N)C1=CC(C#N)=C(F)C=C1)C1=CN=C(Cl)C=C1
C21H19ClFN3O3S
null
null
2-(ethanesulfinyl)ethyl (3R,4S)-3-(6-chloropyridin-3-yl)-4-cyano-4-(3-cyano-4-fluorophenyl)butanoate
null
null
null
InChI=1S/C26H29N3O5/c1-25(16-34-17-25)23(31)27-21-4-2-3-20(15-21)18-5-7-19(8-6-18)22(30)28-11-13-29(14-12-28)24(32)26(33)9-10-26/h2-8,15,33H,9-14,16-17H2,1H3,(H,27,31)
LSLHBTKNMFBYOB-UHFFFAOYSA-N
CC1(COC1)C(=O)NC2=CC=CC(=C2)C3=CC=C(C=C3)C(=O)N4CCN(CC4)C(=O)C5(CC5)O
C26H29N3O5
CC1(COC1)C(=O)NC2=CC=CC(=C2)C3=CC=C(C=C3)C(=O)N4CCN(CC4)C(=O)C5(CC5)O
N-[3-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]phenyl]-3-methyloxetane-3-carboxamide
N-{4'-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]-[1,1'-biphenyl]-3-yl}-3-methyloxetane-3-carboxamide
null
{"us":1}
null
InChI=1S/C19H12BrCl2N3O2S.C19H21ClN2O/c1-10-3-2-4-24-16(10)25(9-14-8-23-19(22)28-14)18(27)15(17(24)26)11-5-12(20)7-13(21)6-11;20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h2-8H,9H2,1H3;1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23)
LSLLCAMVADNESU-UHFFFAOYSA-N
ClC1=CC=C(CN(C2CCCC2)C(=O)NC2=CC=CC=C2)C=C1.CC1=CC=CN2C(=O)[C-](C3=CC(Br)=CC(Cl)=C3)C(=O)[N+](CC3=CN=C(Cl)S3)=C12
C38H33BrCl3N5O3S
null
null
3-(3-bromo-5-chlorophenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-9-methyl-2,4-dioxo-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide; 3-[(4-chlorophenyl)methyl]-3-cyclopentyl-1-phenylurea
null
null
null
InChI=1S/C39H65N13O9/c1-23(53)49-19-7-13-29(49)37(60)50-20-6-12-28(50)35(58)48-26(15-16-31(41)54)36(59)52-22-8-14-30(52)38(61)51-21-5-11-27(51)34(57)47-25(9-2-3-17-40)33(56)46-24(32(42)55)10-4-18-45-39(43)44/h24-30H,2-22,40H2,1H3,(H2,41,54)(H2,42,55)(H,46,56)(H,47,57)(H,48,58)(H4,43,44,45)/t24-,25-,26-,27-,28-,29-,30-/...
LSLLCVJEIMPJOX-FLMSMKGQSA-N
CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O
C39H65N13O9
CC(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CCCNC(N)=N)C(N)=O
null
(2S)-2-{[(2S)-1-[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-6-amino-N-[(1S)-4-carbamimidamido-1-carbamoylbutyl]hexanamide
null
null
null
InChI=1S/C27H36O6/c1-17-14-26(2,3)16-27(15-17,18-10-22(30-6)24(32-8)12-20(18)28-4)19-11-23(31-7)25(33-9)13-21(19)29-5/h10-13,15H,14,16H2,1-9H3
LSLMUSGENWNKNR-UHFFFAOYSA-N
COC1=CC(OC)=C(C=C1OC)C1(CC(C)(C)CC(C)=C1)C1=C(OC)C=C(OC)C(OC)=C1
C27H36O6
null
null
1,2,4-trimethoxy-5-[3,5,5-trimethyl-1-(2,4,5-trimethoxyphenyl)cyclohex-2-en-1-yl]benzene
null
null
null
InChI=1S/C28H30Cl2N2O3S/c1-3-4-16-36-32-27(22-11-12-23(29)24(30)18-22)28(33)31-15-14-20-10-13-25(26(17-20)34-2)35-19-21-8-6-5-7-9-21/h5-13,17-18H,3-4,14-16,19H2,1-2H3,(H,31,33)/b32-27+
LSLNAWIZTIWIOH-QVAGMWBUSA-N
CCCCS\N=C(\C(=O)NCCC1=CC(OC)=C(OCC2=CC=CC=C2)C=C1)C1=CC(Cl)=C(Cl)C=C1
C28H30Cl2N2O3S
CCCCSN=C(C(=O)NCCC1=CC(OC)=C(OCC2=CC=CC=C2)C=C1)C1=CC(Cl)=C(Cl)C=C1
null
(2E)-N-{2-[4-(benzyloxy)-3-methoxyphenyl]ethyl}-2-[(butylsulfanyl)imino]-2-(3,4-dichlorophenyl)acetamide
null
null
null
InChI=1S/C21H21BrF2N2O3S2/c1-5-12-17(29-19(28)10(3)4)16(18(27)26(6-2)25-12)15-14-11(22)8-7-9-13(14)30-20(15)31-21(23)24/h7-10,21H,5-6H2,1-4H3
LSLOFHLEXOWTKR-UHFFFAOYSA-N
CCN1N=C(CC)C(OC(=O)C(C)C)=C(C2=C(SC(F)F)SC3=CC=CC(Br)=C23)C1=O
C21H21BrF2N2O3S2
null
null
5-{4-bromo-2-[(difluoromethyl)sulfanyl]-1-benzothiophen-3-yl}-1,3-diethyl-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C27H32F3NO2/c1-16-23(14-18-3-10-21(13-18)27(28,29)30)26(33-15-17-4-11-22(32-2)12-5-17)24(19-6-7-19)25(31-16)20-8-9-20/h4-5,11-12,18-21H,3,6-10,13-15H2,1-2H3
LSLQLRLLIFAJKA-UHFFFAOYSA-N
COC1=CC=C(COC2=C(CC3CCC(C3)C(F)(F)F)C(C)=NC(C3CC3)=C2C2CC2)C=C1
C27H32F3NO2
null
null
2,3-dicyclopropyl-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-{[3-(trifluoromethyl)cyclopentyl]methyl}pyridine
null
null
null
InChI=1S/C14H14F3N3OS/c1-3-22-11-8-18-6-9(2)13(11)20-12-5-4-10(7-19-12)21-14(15,16)17/h4-8H,3H2,1-2H3,(H,18,19,20)
LSLSGEPYBQYFBS-UHFFFAOYSA-N
CCSC1=CN=CC(C)=C1NC1=CC=C(OC(F)(F)F)C=N1
C14H14F3N3OS
null
null
3-(ethylsulfanyl)-5-methyl-N-[5-(trifluoromethoxy)pyridin-2-yl]pyridin-4-amine
null
null
null
InChI=1S/C38H29ClN2O6S/c39-28-21-22-33(41-48(45,46)36-16-8-10-26-9-4-5-14-31(26)36)32(24-28)37(42)40-34(38(43)44)23-25-17-19-27(20-18-25)30-13-6-7-15-35(30)47-29-11-2-1-3-12-29/h1-22,24,34,41H,23H2,(H,40,42)(H,43,44)/t34-/m0/s1
LSLWMDIOBZMNSB-UMSFTDKQSA-N
OC(=O)[C@H](CC1=CC=C(C=C1)C1=C(OC2=CC=CC=C2)C=CC=C1)NC(=O)C1=C(N[S](=O)(=O)C2=CC=CC3=C2C=CC=C3)C=CC(Cl)=C1
C38H29ClN2O6S
OC(=O)C(CC1=CC=C(C=C1)C1=C(OC2=CC=CC=C2)C=CC=C1)NC(=O)C1=C(NS(=O)(=O)C2=CC=CC3=C2C=CC=C3)C=CC(Cl)=C1
(2S)-2-[[5-chloro-2-(naphthalen-1-ylsulfonylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
(2S)-2-{[5-chloro-2-(naphthalene-1-sulfonamido)phenyl]formamido}-3-{2'-phenoxy-[1,1'-biphenyl]-4-yl}propanoic acid
{"alternativeParents":["CHEMONTID:0003595","CHEMONTID:0003598","CHEMONTID:0004155","CHEMONTID:0001318","CHEMONTID:0002402","CHEMONTID:0000041","CHEMONTID:0002551","CHEMONTID:0002463","CHEMONTID:0000038","CHEMONTID:0003099","CHEMONTID:0000188","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000321","CHEMONTID:000109...
{"us":2,"wo":1}
null
InChI=1S/C7H12OS/c1-3-4-5-6-9-7(2)8/h3H,1,4-6H2,2H3
LSMFGULWDBUPBS-UHFFFAOYSA-N
CC(=O)SCCCC=C
C7H12OS
CC(=O)SCCCC=C
S-pent-4-enyl ethanethioate
1-(pent-4-en-1-ylsulfanyl)ethan-1-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003872","CHEMONTID:0003260","CHEMONTID:0000265","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Carbothioic s-ester","Thiocarboxylic acid ester","Sulfenyl compound","Carboxylic acid derivative","Organic oxygen compound","Organic oxi...
{"tw":2,"jp":16,"wo":3,"cn":2,"ep":2,"us":4}
null
InChI=1S/C14H15F3N4O4S/c1-7-10(19-20(2)11(7)12(18)22)8-4-5-9(25-14(15,16)17)13(26)21(8)24-6-23-3/h4-5H,6H2,1-3H3,(H2,18,22)
LSMGHDABBVVGEM-UHFFFAOYSA-N
COCON1C(=S)C(OC(F)(F)F)=CC=C1C1=NN(C)C(C(N)=O)=C1C
C14H15F3N4O4S
null
null
3-[1-(methoxymethoxy)-6-sulfanylidene-5-(trifluoromethoxy)-1,6-dihydropyridin-2-yl]-1,4-dimethyl-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C24H20F6N4O2S3/c1-4-38-22-20(37-3)10-19(39-22)13-8-15(24(28,29)30)18(9-16(13)25)36-11-14-12(21(26)27)6-5-7-17(14)34-23(35)33(2)31-32-34/h5-10,21H,4,11H2,1-3H3
LSMJBDBPHTZNOF-UHFFFAOYSA-N
CCSC1=C(SC)C=C(S1)C1=CC(=C(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)C=C1F)C(F)(F)F
C24H20F6N4O2S3
null
null
1-[3-(difluoromethyl)-2-({4-[5-(ethylsulfanyl)-4-(methylsulfanyl)thiophen-2-yl]-5-fluoro-2-(trifluoromethyl)phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C51H81N17O15S/c1-25(2)16-30(53)42(74)62-32(9-7-15-58-51(55)56)44(76)64-33(18-28-21-57-24-60-28)45(77)67-37(23-84)48(80)68-41(26(3)4)49(81)63-31(8-5-6-14-52)43(75)59-22-39(71)61-34(19-38(54)70)46(78)65-35(20-40(72)73)47(79)66-36(50(82)83)17-27-10-12-29(69)13-11-27/h10-13,21,24-26,30-37,41,69,84H,5-9,14-20,22-23...
LSMLOJJERQIQFU-QMSQUTIVSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C51H81N17O15S
null
null
(3S)-3-[(2S)-2-{2-[(2S)-6-amino-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-5-carbamimidamidopentanamido]-3-(1H-imidazol-5-yl)propanamido]-3-sulfanylpropanamido]-3-methylbutanamido]hexanamido]acetamido}-3-carbamoylpropanamido]-3-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}propanoic acid
null
null
null
InChI=1S/C18H15BrN2O3.C15H18Cl2N2O3/c1-10-8-9-12-6-4-5-7-13(12)14(10)15-16(24-11(2)22)17(19)20-21(3)18(15)23;1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h4-9H,1-3H3;6-8H,1-5H3
LSMLRTJXTSGNSM-UHFFFAOYSA-N
CC(C)OC1=C(Cl)C=C(Cl)C(=C1)N1N=C(OC1=O)C(C)(C)C.CN1N=C(Br)C(OC(C)=O)=C(C1=O)C1=C(C)C=CC2=C1C=CC=C2
C33H33BrCl2N4O6
null
null
3-bromo-1-methyl-5-(2-methylnaphthalen-1-yl)-6-oxo-1,6-dihydropyridazin-4-yl acetate; 5-tert-butyl-3-[2,4-dichloro-5-(propan-2-yloxy)phenyl]-2,3-dihydro-1,3,4-oxadiazol-2-one
null
null
null
InChI=1S/C20H13FO6/c21-13-4-2-1-3-10(13)9-26-11-5-16(24)19-18(6-11)27-17-8-15(23)14(22)7-12(17)20(19)25/h1-8,22-24H,9H2
LSMMRBIRUDISMJ-UHFFFAOYSA-N
OC1=C(O)C=C2C(=O)C3=C(O)C=C(OCC4=C(F)C=CC=C4)C=C3OC2=C1
C20H13FO6
null
null
3-[(2-fluorophenyl)methoxy]-1,6,7-trihydroxy-9H-xanthen-9-one
null
null
null
InChI=1S/C11H10ClF3N2O2S3/c12-10(9(17)20,4-7-3-8(5-16)21-6-7)22(18,19)2-1-11(13,14)15/h3,6H,1-2,4H2,(H2,17,20)
LSMNYGNGUHQYMW-UHFFFAOYSA-N
NC(=S)C(Cl)(CC1=CSC(=C1)C#N)[S](=O)(=O)CCC(F)(F)F
C11H10ClF3N2O2S3
null
null
2-chloro-3-(5-cyanothiophen-3-yl)-2-(3,3,3-trifluoropropanesulfonyl)propanethioamide
null
null
null
InChI=1S/C14H18O2/c1-2-7-14(15)10-6-11-16-12-13-8-4-3-5-9-13/h1,3-5,8-9,14-15H,6-7,10-12H2
LSMQYYCYAOJJTG-UHFFFAOYSA-N
OC(CCCOCC1=CC=CC=C1)CC#C
C14H18O2
null
null
7-(benzyloxy)hept-1-yn-4-ol
null
null
null
InChI=1S/C24H44P2.CO.Pt.H/c1-21(2,3)25(22(4,5)6)17-19-15-13-14-16-20(19)18-26(23(7,8)9)24(10,11)12;1-2;;/h13-16H,17-18H2,1-12H3;;;/q;;+1;/i;1+1;;
LSMUFEPKSOCPFF-SCJWDMGJSA-N
[H-][Pt++]1([13C]#[O])[P](CC2=CC=CC=C2C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C |c:8,10,t:6,(6.97,7.24,;6.01,6.04,;5.05,7.24,;4.09,8.45,;4.62,5.37,;4.28,3.87,;5.24,2.67,;4.47,1.33,;5.24,,;6.78,,;7.55,1.33,;6.78,2.67,;7.74,3.87,;7.4,5.37,;8.08,8.38,;9.58,8.03,;8.42,9.88,;6.58,8.72,;10.48,5.37,;10.48,3.83,;12.02,5.37,;1...
C25H45OP2Pt
[H-][Pt++]1([13C]#[O])[P](CC2=CC=CC=C2C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C
null
null
null
null
null
InChI=1S/C27H35NOS2/c1-20(2)22-12-14-26(15-13-22)30-17-16-27(28-24-10-7-11-25(18-24)29-4)31-19-21(3)23-8-5-6-9-23/h7,10-18,20-21,23H,5-6,8-9,19H2,1-4H3/b17-16+,28-27?
LSMUSAHKVMIELU-VRKAOCETSA-N
COC1=CC=CC(=C1)N=C(SCC(C)C1CCCC1)\C=C\SC1=CC=C(C=C1)C(C)C
C27H35NOS2
null
null
(2E)-1-[(2-cyclopentylpropyl)sulfanyl]-N-(3-methoxyphenyl)-3-{[4-(propan-2-yl)phenyl]sulfanyl}prop-2-en-1-imine
null
null
null
InChI=1S/C22H24ClFO4S/c1-22(2,3)15-6-9-18(24)14(10-15)13-29-16-7-8-17(23)19(11-16)28-20(12-26-4)21(25)27-5/h6-12H,13H2,1-5H3/b20-12-
LSMWVDLBFBTXRA-NDENLUEZSA-N
CO\C=C(/OC1=CC(SCC2=CC(=CC=C2F)C(C)(C)C)=CC=C1Cl)C(=O)OC
C22H24ClFO4S
null
null
methyl (2Z)-2-(5-{[(5-tert-butyl-2-fluorophenyl)methyl]sulfanyl}-2-chlorophenoxy)-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C24H50/c1-5-7-9-10-12-16-21-24(4)22-18-14-11-13-17-20-23(3)19-15-8-6-2/h23-24H,5-22H2,1-4H3
LSNCWWZFYNHWJM-UHFFFAOYSA-N
CCCCCCCCC(C)CCCCCCCC(C)CCCCC
C24H50
null
null
6,14-dimethyldocosane
null
null
null
InChI=1S/C24H25F2N3O4/c1-4-32-23-21(26)22(28-29(23)2)15-10-11-20(18(25)12-15)33-13-17-16(14-8-9-14)6-5-7-19(17)27-24(30)31-3/h5-7,10-12,14H,4,8-9,13H2,1-3H3,(H,27,30)
LSNFDJCEIVXZPS-UHFFFAOYSA-N
CCOC1=C(F)C(=NN1C)C1=CC(F)=C(OCC2=C(C=CC=C2NC(=O)OC)C2CC2)C=C1
C24H25F2N3O4
null
null
methyl N-(3-cyclopropyl-2-{[4-(5-ethoxy-4-fluoro-1-methyl-1H-pyrazol-3-yl)-2-fluorophenoxy]methyl}phenyl)carbamate
null
null
null
InChI=1S/C19H17F2N3O3S/c1-2-3-4-7-28-19(11-22)15-12(10-26-17(19)25)5-6-14(21)16(15)27-18-23-8-13(20)9-24-18/h5-6,8-9H,2-4,7,10H2,1H3
LSNHQIYWTRCNCW-UHFFFAOYSA-N
CCCCCSC1(C#N)C(=O)OCC2=CC=C(F)C(OC3=NC=C(F)C=N3)=C12
C19H17F2N3O3S
null
null
6-fluoro-5-[(5-fluoropyrimidin-2-yl)oxy]-3-oxo-4-(pentylsulfanyl)-3,4-dihydro-1H-2-benzopyran-4-carbonitrile
null
null
null
InChI=1S/C93H134N26O34/c1-45(2)74(118-72(131)36-100-79(138)61(37-120)112-87(146)63(39-122)111-75(134)46(3)102-81(140)59(33-73(132)133)108-84(143)58(31-51-34-98-44-101-51)106-77(136)53(95)32-70(97)129)91(150)116-66(42-125)89(148)114-62(38-121)85(144)103-47(4)76(135)117-67(43-126)92(151)119-27-13-19-68(119)90(149)109-57(...
LSNJDXQJJYXIFG-GKHSUXFISA-N
CC(C)[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O...
C93H134N26O34
null
null
(3S)-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-[({[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pentyl]carbamoyl}methyl)carbamoyl]-3-carbamoylpro...
null
null
null
InChI=1S/C20H19ClN4O2/c21-16-6-2-4-8-18(16)24-25-20(27)10-9-19(26)22-12-11-14-13-23-17-7-3-1-5-15(14)17/h1-10,13,23-24H,11-12H2,(H,22,26)(H,25,27)/b10-9-
LSNJXJAECSPXHH-KTKRTIGZSA-N
ClC1=C(NNC(=O)\C=C/C(=O)NCCC2=CNC3=CC=CC=C23)C=CC=C1
C20H19ClN4O2
ClC1=C(NNC(=O)C=CC(=O)NCCC2=CNC3=CC=CC=C23)C=CC=C1
null
(2Z)-3-[N'-(2-chlorophenyl)hydrazinecarbonyl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
null
null
null
InChI=1S/C23H21BrN6O2/c1-5-7-17-8-6-9-20(30-23(31)28(4)26-27-30)19(17)14-32-21-10-11-29(25-21)22-15(2)12-18(24)13-16(22)3/h6,8-13H,14H2,1-4H3
LSNLMSAMUMQQCB-UHFFFAOYSA-N
CC#CC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NN(C=C1)C1=C(C)C=C(Br)C=C1C
C23H21BrN6O2
null
null
1-[2-({[1-(4-bromo-2,6-dimethylphenyl)-1H-pyrazol-3-yl]oxy}methyl)-3-(prop-1-yn-1-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C34H59N11O14S2/c1-16(40-29(53)18(35)9-11-60-3)28(52)44-22(15-46)32(56)42-20(10-12-61-4)31(55)45-27(17(2)47)33(57)39-13-25(50)38-14-26(51)41-19(5-7-23(36)48)30(54)43-21(34(58)59)6-8-24(37)49/h16-22,27,46-47H,5-15,35H2,1-4H3,(H2,36,48)(H2,37,49)(H,38,50)(H,39,57)(H,40,53)(H,41,51)(H,42,56)(H,43,54)(H,44,52)(H,45...
LSNLZGFCEYBNFT-SPVCJPPVSA-N
null
C34H59N11O14S2
null
null
(2S)-2-[(2S)-2-(2-{2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]propanamido]-3-hydroxypropanamido]-4-(methylsulfanyl)butanamido]-3-hydroxybutanamido]acetamido}acetamido)-4-carbamoylbutanamido]-4-carbamoylbutanoic acid
null
null
null
InChI=1S/C7H4BrF2NO3/c8-5-2-1-4(14-7(9)10)3-6(5)11(12)13/h1-3,7H
LSNTUFKHTNZVDL-UHFFFAOYSA-N
C1=CC(=C(C=C1OC(F)F)[N+](=O)[O-])Br
C7H4BrF2NO3
C1=CC(=C(C=C1OC(F)F)[N+](=O)[O-])Br
1-bromo-4-(difluoromethoxy)-2-nitrobenzene
1-bromo-4-(difluoromethoxy)-2-nitrobenzene
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0004612","CHEMONTID:0001098","CHEMONTID:0001029","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0001027","CHEMONTID:0001515","CHEMONTID:0003865","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0000278","CHEMONTID:0004150","CHEMONTID:000032...
{"ca":6,"cn":1,"cr":1,"ep":9,"in":1,"jp":6,"no":2,"sg":2,"us":22,"wo":8}
null
InChI=1S/C21H11ClF3N7O/c22-19-15(5-3-7-27-19)20(33)30-16-6-2-1-4-14(16)18-12(9-26)8-13(10-28-18)32-29-11-17(31-32)21(23,24)25/h1-8,10-11H,(H,30,33)
LSNWIGILKVLZKK-UHFFFAOYSA-N
FC(F)(F)C1=NN(N=C1)C1=CC(C#N)=C(N=C1)C1=C(NC(=O)C2=C(Cl)N=CC=C2)C=CC=C1
C21H11ClF3N7O
null
null
2-chloro-N-(2-{3-cyano-5-[4-(trifluoromethyl)-2H-1,2,3-triazol-2-yl]pyridin-2-yl}phenyl)pyridine-3-carboxamide
null
null
null
InChI=1S/C25H19Cl3FNO3/c26-15-4-5-19(27)17(9-15)16(18(11-30)12-3-6-21(29)20(28)8-12)10-22(31)23-24(32)13-1-2-14(7-13)25(23)33/h3-6,8-9,13-14,16,18,32H,1-2,7,10H2/t13?,14?,16-,18+/m1/s1
LSNZCJAHSDJLBX-CUSZEPPBSA-N
[H]C12CCC([H])(C1)C(=O)C(C(=O)C[C@@H]([C@@H](C#N)C1=CC(Cl)=C(F)C=C1)C1=C(Cl)C=CC(Cl)=C1)=C2O
C25H19Cl3FNO3
null
null
(2R,3S)-2-(3-chloro-4-fluorophenyl)-3-(2,5-dichlorophenyl)-5-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-en-3-yl}-5-oxopentanenitrile
null
null
null
InChI=1S/C22H18F6N6O3S/c1-4-12-6-5-7-14(34-20(35)33(3)31-32-34)13(12)10-36-19-30-17(11(2)38-19)18-16(21(23,24)25)15(8-9-29-18)37-22(26,27)28/h5-9H,4,10H2,1-3H3
LSODVPZVAVAHDP-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(=C(C)S1)C1=C(C(OC(F)(F)F)=CC=N1)C(F)(F)F
C22H18F6N6O3S
null
null
1-{3-ethyl-2-[({5-methyl-4-[4-(trifluoromethoxy)-3-(trifluoromethyl)pyridin-2-yl]-1,3-thiazol-2-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H25F3O2Si/c1-19(2,3)26(4,5)25-18-11-7-10-17(13-18)24-14-15-8-6-9-16(12-15)20(21,22)23/h6-13H,14H2,1-5H3
LSOGIGVHKGICTE-UHFFFAOYSA-N
CC(C)(C)[Si](C)(C)OC1=CC=CC(=C1)OCC2=CC(=CC=C2)C(F)(F)F
C20H25F3O2Si
CC(C)(C)[Si](C)(C)OC1=CC=CC(=C1)OCC2=CC(=CC=C2)C(F)(F)F
tert-butyl-dimethyl-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]silane
tert-butyldimethyl(3-{[3-(trifluoromethyl)phenyl]methoxy}phenoxy)silane
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0004479","CHEMONTID:0003998","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0001027"],"substituents":["Trifluoromethylbenzene","Phenoxy compound","Phenol ether","Alkyl aryl ether","Trialkylheterosila...
null
null
InChI=1S/C18H20N4O2S/c1-12-10-22(18(2,3)17-21-23-11-13(9-19)24-17)20-16(12)14-7-5-6-8-15(14)25-4/h5-8,10,13H,11H2,1-4H3
LSOGXZVTEUGXTL-UHFFFAOYSA-N
CSC1=C(C=CC=C1)C1=NN(C=C1C)C(C)(C)C1=NOCC(O1)C#N
C18H20N4O2S
null
null
3-(2-{4-methyl-3-[2-(methylsulfanyl)phenyl]-1H-pyrazol-1-yl}propan-2-yl)-5,6-dihydro-1,4,2-dioxazine-5-carbonitrile
null
null
null
InChI=1S/C17H12ClNO/c18-12-5-6-14-15(9-12)19-8-7-11-3-1-2-4-13(11)16(19)10-17(14)20/h1-6,9-10H,7-8H2
LSOHWSNZRDOPPW-UHFFFAOYSA-N
ClC1=CC=C2C(=O)C=C3N(CCC4=CC=CC=C34)C2=C1
C17H12ClNO
ClC1=CC=C2C(=O)C=C3N(CCC4=CC=CC=C34)C2=C1
null
3-chloro-6H,7H,13H-quinolino[2,1-a]isoquinolin-13-one
null
null
null
InChI=1S/C29H31Cl2N3O4.BrH/c1-3-5-24-15-22(17-37-24)33-29-28(31)25(4-2)34(18-32-29)16-26(35)20-8-12-23(13-9-20)38-27(36)14-19-6-10-21(30)11-7-19;/h6-13,18,22,24H,3-5,14-17H2,1-2H3;1H
LSOOAZHLNPUBLU-UHFFFAOYSA-N
[Br-].CCCC1CC(CO1)NC1=C(Cl)C(CC)=[N+](CC(=O)C2=CC=C(OC(=O)CC3=CC=C(Cl)C=C3)C=C2)C=N1
C29H32BrCl2N3O4
null
null
5-chloro-1-[2-(4-{[2-(4-chlorophenyl)acetyl]oxy}phenyl)-2-oxoethyl]-6-ethyl-4-[(5-propyloxolan-3-yl)amino]pyrimidin-1-ium bromide
null
null
null