Datasets:
PatSnap
/
chemical-structure

Dataset card Data Studio Files
xet
 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C17H21FN2O3S/c1-10(11-4-5-11)19-16(24)17(22-3)9-15(20-23-17)12-6-13(18)8-14(7-12)21-2/h6-8,10-11H,4-5,9H2,1-3H3,(H,19,24)
ACVBJDQEKDOZIF-UHFFFAOYSA-N
COC1=CC(F)=CC(=C1)C1=NOC(C1)(OC)C(=S)NC(C)C1CC1
C17H21FN2O3S
null
null
N-(1-cyclopropylethyl)-3-(3-fluoro-5-methoxyphenyl)-5-methoxy-4,5-dihydro-1,2-oxazole-5-carbothioamide
null
null
null
InChI=1S/C24H22ClF2N5O2S/c1-4-14-10-19(28-22(11-14)34-3)15-8-9-21(16(12-15)23(26)27)35-13-17-18(25)6-5-7-20(17)32-24(33)31(2)29-30-32/h5-12,23H,4,13H2,1-3H3
ACVCJAYLDPZVPG-UHFFFAOYSA-N
CCC1=CC(OC)=NC(=C1)C1=CC(C(F)F)=C(SCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=C1
C24H22ClF2N5O2S
CCC1=CC(OC)=NC(=C1)C1=CC(C(F)F)=C(SCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=C1
null
1-[3-chloro-2-({[2-(difluoromethyl)-4-(4-ethyl-6-methoxypyridin-2-yl)phenyl]sulfanyl}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H19F6N/c1-12(2)8-15-11-26-7-6-13(15)10-17(20)14-4-3-5-16(9-14)18(21,22)19(23,24)25/h3-7,9,11-12,17H,8,10H2,1-2H3
ACVDCELEWWOBOH-UHFFFAOYSA-N
CC(C)CC1=CN=CC=C1CC(F)C1=CC(=CC=C1)C(F)(F)C(F)(F)F
C19H19F6N
null
null
4-{2-fluoro-2-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl}-3-(2-methylpropyl)pyridine
null
null
null
InChI=1S/C43H76N10O15/c1-10-23(8)34(41(65)51-32(21(4)5)39(63)46-19-29(55)47-26(43(67)68)13-11-12-16-44)52-38(62)27(17-20(2)3)48-37(61)28(18-31(58)59)49-42(66)35(24(9)54)53-40(64)33(22(6)7)50-36(60)25(45)14-15-30(56)57/h20-28,32-35,54H,10-19,44-45H2,1-9H3,(H,46,63)(H,47,55)(H,48,61)(H,49,66)(H,50,60)(H,51,65)(H,52,62)(H...
ACVHXAPJSSRTFC-LDUDIVKTSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(O)=O
C43H76N10O15
null
null
(2S)-6-amino-2-{2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-methylbutanamido]-3-hydroxybutanamido]-3-carboxypropanamido]-4-methylpentanamido]-3-methylpentanamido]-3-methylbutanamido]acetamido}hexanoic acid
null
null
null
InChI=1S/C12H11F8NO5S3/c1-9(8(27)25-2,7-21-6(5-26-7)28(22)12(18,19)20)29(23,24)4-3-10(13,14)11(15,16)17/h5H,3-4H2,1-2H3
ACVIQVMETWDGLM-UHFFFAOYSA-N
COC(=S)C(C)(C1=NC(=CO1)[S](=O)C(F)(F)F)[S](=O)(=O)CCC(F)(F)C(F)(F)F
C12H11F8NO5S3
null
null
methyl 2-(3,3,4,4,4-pentafluorobutanesulfonyl)-2-(4-trifluoromethanesulfinyl-1,3-oxazol-2-yl)propanethioate
null
null
null
InChI=1S/C22H18ClNO/c1-16-7-13-20(14-8-16)24-21(17-5-3-2-4-6-17)15-22(25)18-9-11-19(23)12-10-18/h2-15,24H,1H3/b21-15-
ACVNMYBLIVAFJW-QNGOZBTKSA-N
CC1=CC=C(N\C(=C/C(=O)C2=CC=C(Cl)C=C2)C2=CC=CC=C2)C=C1
C22H18ClNO
CC1=CC=C(NC(=CC(=O)C2=CC=C(Cl)C=C2)C2=CC=CC=C2)C=C1
null
(2Z)-1-(4-chlorophenyl)-3-[(4-methylphenyl)amino]-3-phenylprop-2-en-1-one
null
null
null
InChI=1S/C31H30N2O6S/c1-6-24-23-18-20(4)14-17-26(23)33(40(37,38)22-15-12-19(3)13-16-22)28(29(35)39-7-2)31(24)25-10-8-9-11-27(25)32(21(5)34)30(31)36/h6,8-18,24,28H,1,7H2,2-5H3/t24-,28-,31-/m0/s1
ACVPRNQYUXIOOR-IBFLQGPHSA-N
CCOC(=O)[C@@H]1N(C2=CC=C(C)C=C2[C@H](C=C)[C@@]11C(=O)N(C(C)=O)C2=CC=CC=C12)[S](=O)(=O)C1=CC=C(C)C=C1
C31H30N2O6S
null
null
ethyl (2'R,3S,4'S)-1-acetyl-4'-ethenyl-6'-methyl-1'-(4-methylbenzenesulfonyl)-2-oxo-1,2,2',4'-tetrahydro-1'H-spiro[indole-3,3'-quinoline]-2'-carboxylate
null
null
null
InChI=1S/C5H3Cl4NOS/c6-4(5(7,8)9)10-3(11)1-2-12-10/h1-2,4H
ACVRMDDYFGYBSP-UHFFFAOYSA-N
C1=CSN(C1=O)C(C(Cl)(Cl)Cl)Cl
C5H3Cl4NOS
C1=CSN(C1=O)C(C(Cl)(Cl)Cl)Cl
2-(1,2,2,2-tetrachloroethyl)-1,2-thiazol-3-one
2-(1,2,2,2-tetrachloroethyl)-2,3-dihydro-1,2-thiazol-3-one
{"alternativeParents":["CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001026"],"directParent":"CHEMONTID:0000095","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
{"us":13}
null
InChI=1S/C21H18N2O5S/c22-29(24,25)19-12-10-18(11-13-19)27-21-14-20(28-23-21)15-6-8-17(9-7-15)26-16-4-2-1-3-5-16/h1-13,20H,14H2,(H2,22,24,25)
ACVUVBAHVNPYDZ-UHFFFAOYSA-N
C1C(ON=C1OC2=CC=C(C=C2)S(=O)(=O)N)C3=CC=C(C=C3)OC4=CC=CC=C4
C21H18N2O5S
C1C(ON=C1OC2=CC=C(C=C2)S(=O)(=O)N)C3=CC=C(C=C3)OC4=CC=CC=C4
4-[[5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]oxy]benzenesulfonamide
4-{[5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]oxy}benzene-1-sulfonamide
{"alternativeParents":["CHEMONTID:0002463","CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0001585","CHEMONTID:0002211","CHEMONTID:0003137","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004155","...
null
null
InChI=1S/2C6H16P2.2C2H4.Mo/c2*1-7(2)5-6-8(3)4;2*1-2;/h2*5-6H2,1-4H3;2*1-2H2;
ACVWSAWUKRUOHX-UHFFFAOYSA-N
C[P]1(C)CC[P](C)(C)[Mo]112345[CH2]=[CH2]1.C[P]2(C)CC[P]3(C)C.[CH2]4=[CH2]5
C16H40MoP4
null
null
null
null
null
null
InChI=1S/C15H22O3/c1-9-11(13(17)18-3)12(16)14(2)8-6-10-5-4-7-15(9,10)14/h4-5,9-12,16H,6-8H2,1-3H3
ACVYOCPTCBKMFC-UHFFFAOYSA-N
COC(=O)C1C(C)C23CC=CC2CCC3(C)C1O
C15H22O3
null
null
methyl 4-hydroxy-2,5-dimethyltricyclo[6.3.0.0¹,⁵]undec-9-ene-3-carboxylate
null
null
null
InChI=1S/C36H62O6/c1-3-5-7-9-11-13-15-17-19-21-26-35(37)41-30-28-39-33-24-23-25-34(32-33)40-29-31-42-36(38)27-22-20-18-16-14-12-10-8-6-4-2/h23-25,32H,3-22,26-31H2,1-2H3
ACWBKNXZJQONIR-UHFFFAOYSA-N
CCCCCCCCCCCCC(=O)OCCOC1=CC(OCCOC(=O)CCCCCCCCCCCC)=CC=C1
C36H62O6
null
null
2-{3-[2-(tridecanoyloxy)ethoxy]phenoxy}ethyl tridecanoate
null
null
null
InChI=1S/C12H16N2O4/c1-5-18-10(15)12(7-13)9(6-8(2)3)11(12,4)14(16)17/h6,9H,5H2,1-4H3/t9-,11+,12-/m1/s1
ACWHDZSEDQFSLG-GMUICDJXSA-N
CCOC(=O)[C@@]1(C#N)[C@H](C=C(C)C)[C@]1(C)[N](=O)=O
C12H16N2O4
null
null
ethyl (1S,2S,3S)-1-cyano-2-methyl-3-(2-methylprop-1-en-1-yl)-2-nitrocyclopropane-1-carboxylate
null
null
null
InChI=1S/C13H5Br3ClFN4/c14-7-2-1-3-8(18)9(7)10-11(15)21-12(16)22(10)13-19-4-6(17)5-20-13/h1-5H
ACWIJBADTIJTDW-UHFFFAOYSA-N
FC1=CC=CC(Br)=C1C1=C(Br)N=C(Br)N1C1=NC=C(Cl)C=N1
C13H5Br3ClFN4
FC1=CC=CC(Br)=C1C1=C(Br)N=C(Br)N1C1=NC=C(Cl)C=N1
null
5-chloro-2-[2,4-dibromo-5-(2-bromo-6-fluorophenyl)-1H-imidazol-1-yl]pyrimidine
null
null
null
InChI=1S/C16H18N2O7/c19-7-11-12(20)13(21)15(25-11)18-6-10(14(22)17-16(18)23)24-8-9-4-2-1-3-5-9/h1-6,11-13,15,19-21H,7-8H2,(H,17,22,23)/t11-,12-,13-,15-/m1/s1
ACWJNEMMZVDODA-RGCMKSIDSA-N
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(OCC2=CC=CC=C2)C(=O)NC1=O
C16H18N2O7
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1OCc1ccccc1
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenylmethoxypyrimidine-2,4-dione
5-(benzyloxy)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
{"alternativeParents":["CHEMONTID:0002203","CHEMONTID:0001497","CHEMONTID:0000291","CHEMONTID:0000128","CHEMONTID:0002279","CHEMONTID:0002202","CHEMONTID:0003890","CHEMONTID:0001967","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0001661","CHEMONTID:0000160","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:000415...
null
null
InChI=1S/C34H34N2O9S/c1-21(37)44-30-28(46-32(31(30)45-22(2)38)36-19-18-29(39)35-33(36)40)20-43-34(23-8-6-5-7-9-23,24-10-14-26(41-3)15-11-24)25-12-16-27(42-4)17-13-25/h5-19,28,30-32H,20H2,1-4H3,(H,35,39,40)/t28-,30-,31-,32-/m1/s1
ACWMHTFCZHVELL-PYTKSMOKSA-N
COC1=CC=C(C=C1)C(OC[C@H]1S[C@H]([C@H](OC(C)=O)[C@@H]1OC(C)=O)N1C=CC(=O)NC1=O)(C1=CC=CC=C1)C1=CC=C(OC)C=C1
C34H34N2O9S
COC1=CC=C(C=C1)C(OCC1SC(C(OC(C)=O)C1OC(C)=O)N1C=CC(=O)NC1=O)(C1=CC=CC=C1)C1=CC=C(OC)C=C1
[(2R,3S,4R,5R)-4-acetyloxy-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)thiolan-3-yl] acetate
(2R,3R,4S,5R)-4-(acetyloxy)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)thiolan-3-yl acetate
null
{"ep":1,"us":4}
null
InChI=1S/C18H18F3N7O3S/c1-4-32(30,31)14-5-13(24-9-22-3)7-23-16(14)27-10-25-15(11(2)17(27)29)28-8-12(6-26-28)18(19,20)21/h5-10H,4H2,1-3H3,(H,22,24)
ACWQJWBZGJOYJM-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)N=CNC)N1C=NC(N2C=C(C=N2)C(F)(F)F)=C(C)C1=O
C18H18F3N7O3S
null
null
N'-[5-(ethanesulfonyl)-6-{5-methyl-6-oxo-4-[4-(trifluoromethyl)-1H-pyrazol-1-yl]-1,6-dihydropyrimidin-1-yl}pyridin-3-yl]-N-methylmethanimidamide
null
null
null
InChI=1S/C28H36Cl3N5O3/c1-17(22-6-5-19(29)14-23(22)30)32-26-25(31)18(2)33-27(34-26)35-11-8-28(9-12-35)16-21(7-13-39-28)36-10-3-4-20(36)15-24(37)38/h5-6,14,17,20-21H,3-4,7-13,15-16H2,1-2H3,(H,37,38)(H,32,33,34)/t17-,20?,21?/m1/s1
ACWQPQRXJHQLIV-MDMXATFFSA-N
C[C@@H](NC1=NC(=NC(C)=C1Cl)N1CCC2(CC1)CC(CCO2)N1CCCC1CC(O)=O)C1=C(Cl)C=C(Cl)C=C1
C28H36Cl3N5O3
CC(NC1=NC(=NC(C)=C1Cl)N1CCC2(CC1)CC(CCO2)N1CCCC1CC(O)=O)C1=C(Cl)C=C(Cl)C=C1
null
2-{1-[9-(5-chloro-4-{[(1R)-1-(2,4-dichlorophenyl)ethyl]amino}-6-methylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrrolidin-2-yl}acetic acid
null
null
null
InChI=1S/C31H54N2O7Si/c1-11-37-28(34)21-32(29(35)38-12-2)33(30(36)39-13-3)31-18-15-14-16-27(31)25(10)20-26(31)17-19-40-41(22(4)5,23(6)7)24(8)9/h20,22-24H,11-19,21H2,1-10H3
ACWQTRPOJPHNJW-UHFFFAOYSA-N
CCOC(=O)CN(N(C(=O)OCC)C12CCCCC1=C(C)C=C2CCO[Si](C(C)C)(C(C)C)C(C)C)C(=O)OCC
C31H54N2O7Si
null
null
ethyl 2-[(ethoxycarbonyl)[(ethoxycarbonyl)[1-methyl-3-(2-{[tris(propan-2-yl)silyl]oxy}ethyl)-4,5,6,7-tetrahydro-3aH-inden-3a-yl]amino]amino]acetate
null
null
null
InChI=1S/C27H32ClN11O/c1-17(40)15-36-5-4-21(16-36)37-6-8-38(9-7-37)23-11-18(12-29)10-22(24(23)28)33-26-34-25-19(13-30)14-31-39(25)27(35-26)32-20-2-3-20/h10-11,14,17,20-21,40H,2-9,15-16H2,1H3,(H2,32,33,34,35)/t17-,21?/m1/s1
ACWRWBVELXHUAK-OQHSHRKDSA-N
C[C@@H](O)CN1CCC(C1)N1CCN(CC1)C1=CC(=CC(NC2=NC3=C(C=NN3C(NC3CC3)=N2)C#N)=C1Cl)C#N
C27H32ClN11O
CC(O)CN1CCC(C1)N1CCN(CC1)C1=CC(=CC(NC2=NC3=C(C=NN3C(NC3CC3)=N2)C#N)=C1Cl)C#N
null
2-{[2-chloro-5-cyano-3-(4-{1-[(2R)-2-hydroxypropyl]pyrrolidin-3-yl}piperazin-1-yl)phenyl]amino}-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
null
null
null
InChI=1S/C21H14ClFI2N4O2/c1-28-21(30)29(27-26-28)19-4-2-3-16(22)15(19)11-31-20-8-5-12(9-17(20)23)14-7-6-13(24)10-18(14)25/h2-10H,11H2,1H3
ACWSMXCHQCWLBP-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(F)C=C(C=C2)C2=C(I)C=C(I)C=C2)C(Cl)=CC=C1
C21H14ClFI2N4O2
null
null
1-{3-chloro-2-[({3-fluoro-2',4'-diiodo-[1,1'-biphenyl]-4-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C48H69N5O9/c1-30(2)27-38(51-48(60)62-29-36-20-21-36)23-22-37(28-35-15-9-8-10-16-35)46(58)53-25-13-19-41(53)45(57)52-40(44(56)50-31(3)4)18-11-12-24-49-47(59)61-26-14-17-39-34(7)42(54)32(5)33(6)43(39)55/h8-10,15-16,22-23,30-31,36-38,40-41H,11-14,17-21,24-29H2,1-7H3,(H,49,59)(H,50,56)(H,51,60)(H,52,57)/b23-22+/t3...
ACWSQKQYTILYJQ-WAHSLJSGSA-N
CC1=C(C(=O)C(=C(C1=O)C)CCCOC(=O)NCCCC[C@@H](C(=O)NC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3=CC=CC=C3)/C=C/[C@H](CC(C)C)NC(=O)OCC4CC4)C
C48H69N5O9
CC1=C(C(=O)C(=C(C1=O)C)CCCOC(=O)NCCCCC(C(=O)NC(C)C)NC(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)C=CC(CC(C)C)NC(=O)OCC4CC4)C
3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[(5S)-5-[[(2S)-1-[(E,2S,5S)-2-benzyl-5-(cyclopropylmethoxycarbonylamino)-7-methyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxo-6-(propan-2-ylamino)hexyl]carbamate
cyclopropylmethyl N-[(4S,5E,7S)-7-benzyl-2-methyl-8-oxo-8-[(2S)-2-{[(1S)-1-[(propan-2-yl)carbamoyl]-5-({[3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propoxy]carbonyl}amino)pentyl]carbamoyl}pyrrolidin-1-yl]oct-5-en-4-yl]carbamate
null
null
null
InChI=1S/C28H38ClN3O3/c1-34-25-17-24(18-26(19-25)35-2)30-27(33)31-28(11-4-3-5-12-28)13-15-32-14-10-22(20-32)16-21-6-8-23(29)9-7-21/h6-9,17-19,22H,3-5,10-16,20H2,1-2H3,(H2,30,31,33)
ACWSRDMCXONAOI-UHFFFAOYSA-N
COC1=CC(OC)=CC(NC(=O)NC2(CCN3CCC(CC4=CC=C(Cl)C=C4)C3)CCCCC2)=C1
C28H38ClN3O3
null
null
1-[1-(2-{3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl}ethyl)cyclohexyl]-3-(3,5-dimethoxyphenyl)urea
null
null
null
InChI=1S/C18H18N4OS/c1-12-8-21-22(11-12)17-15(13-6-7-13)4-3-5-16(17)24-18-19-9-14(23-2)10-20-18/h3-5,8-11,13H,6-7H2,1-2H3
ACWUDYWOMJYUBF-UHFFFAOYSA-N
COC1=CN=C(SC2=CC=CC(C3CC3)=C2N2C=C(C)C=N2)N=C1
C18H18N4OS
null
null
2-{[3-cyclopropyl-2-(4-methyl-1H-pyrazol-1-yl)phenyl]sulfanyl}-5-methoxypyrimidine
null
null
null
InChI=1S/C15H20N8O/c1-2-11-24-13-8-6-12(7-9-13)15-18-22-23(19-15)10-4-3-5-14-16-20-21-17-14/h6-9H,2-5,10-11H2,1H3,(H,16,17,20,21)
ACWUIUMJGZPODH-UHFFFAOYSA-N
CCCOC1=CC=C(C=C1)C2=NN(N=N2)CCCCC3=NNN=N3
C15H20N8O
CCCOC1=CC=C(C=C1)C2=NN(N=N2)CCCCC3=NNN=N3
5-(4-propoxyphenyl)-2-[4-(2H-tetrazol-5-yl)butyl]tetrazole
5-(4-propoxyphenyl)-2-[4-(1H-1,2,3,4-tetrazol-5-yl)butyl]-2H-1,2,3,4-tetrazole
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000306","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass...
null
null
InChI=1S/C17H15BrF2N4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)/i4D2,5D2,7D
ACWZRVQXLIRSDF-CVBAQXTMSA-N
[2H]C1=C2N(C)C=NC2=C(F)C(NC2=C(F)C=C(Br)C=C2)=C1C(=O)NOC([2H])([2H])C([2H])([2H])O
C17H15BrF2N4O3
null
null
5-[(4-bromo-2-fluorophenyl)amino]-4-fluoro-N-[2-hydroxy(1,1,2,2-²H₄)ethoxy]-1-methyl(7-²H)-1H-1,3-benzodiazole-6-carboxamide
null
null
null
InChI=1S/C28H32N2O2S/c1-5-30-17-22(25(32)29-26-27(2,3)18-13-14-28(26,4)16-18)24(31)21-12-11-20(15-23(21)30)33-19-9-7-6-8-10-19/h6-12,15,17-18,26H,5,13-14,16H2,1-4H3,(H,29,32)/t18-,26-,28+/m1/s1
ACXACDPGDPECRB-KETBTUPLSA-N
[H][C@@]12CC[C@@](C)(C1)[C@H](NC(=O)C1=CN(CC)C3=CC(SC4=CC=CC=C4)=CC=C3C1=O)C2(C)C
C28H32N2O2S
[H]C12CCC(C)(C1)C(NC(=O)C1=CN(CC)C3=CC(SC4=CC=CC=C4)=CC=C3C1=O)C2(C)C
null
1-ethyl-4-oxo-7-(phenylsulfanyl)-N-[(1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl]-1,4-dihydroquinoline-3-carboxamide
null
null
null
InChI=1S/C27H33N3O5S/c1-6-17-34-25-19-23(15-16-24(25)35-18-11-14-22-12-9-8-10-13-22)20-28-27(31)26(21(3)7-2)29-36(32,33)30(4)5/h1,8-10,12-13,15-16,19,21,26,29H,7,17-18,20H2,2-5H3,(H,28,31)
ACXAHVXXAGKYDA-UHFFFAOYSA-N
CCC(C)C(N[S](=O)(=O)N(C)C)C(=O)NCC1=CC(OCC#C)=C(OCC#CC2=CC=CC=C2)C=C1
C27H33N3O5S
CCC(C)C(NS(=O)(=O)N(C)C)C(=O)NCC1=CC(OCC#C)=C(OCC#CC2=CC=CC=C2)C=C1
null
2-[(dimethylsulfamoyl)amino]-3-methyl-N-({4-[(3-phenylprop-2-yn-1-yl)oxy]-3-(prop-2-yn-1-yloxy)phenyl}methyl)pentanamide
null
null
null
InChI=1S/C30H43FN6/c31-27-5-1-3-20(15-27)9-21-4-2-8-37(17-21)18-26-16-33-7-6-28(26)35-30(34-19-32)36-29-24-11-22-10-23(13-24)14-25(29)12-22/h1,3,5,15,21-26,28-29,33H,2,4,6-14,16-18H2,(H2,34,35,36)
ACXAUASIWWXPNR-UHFFFAOYSA-N
FC1=CC=CC(CC2CCCN(CC3CNCCC3NC(NC#N)=NC3C4CC5CC(C4)CC3C5)C2)=C1
C30H43FN6
null
null
N''-(adamantan-2-yl)-N'-cyano-N-[3-({3-[(3-fluorophenyl)methyl]piperidin-1-yl}methyl)piperidin-4-yl]guanidine
null
null
null
InChI=1S/C21H21F2N5O5S/c1-3-33-20(30)12-5-6-15-24-17(19(26(15)10-12)34(31,32)4-2)28-18(29)14-9-13(16(22)23)25-27(14)11-21(28)7-8-21/h5-6,9-10,16H,3-4,7-8,11H2,1-2H3
ACXBMBVLRAPGGM-UHFFFAOYSA-N
CCOC(=O)C1=CN2C(C=C1)=NC(N1C(=O)C3=CC(=NN3CC11CC1)C(F)F)=C2[S](=O)(=O)CC
C21H21F2N5O5S
null
null
ethyl 2-[2'-(difluoromethyl)-4'-oxo-5',7'-dihydro-4'H-spiro[cyclopropane-1,6'-pyrazolo[1,5-a]pyrazin]-5'-yl]-3-(ethanesulfonyl)imidazo[1,2-a]pyridine-6-carboxylate
null
null
null
InChI=1S/C15H7F8N5OS/c1-5-2-25-13(26-3-5)29-10-7(15(21,22)23)6(14(18,19)20)4-24-8(10)11-9(12(16)17)27-28-30-11/h2-4,12H,1H3
ACXFITZRUNXZSH-UHFFFAOYSA-N
CC1=CN=C(OC2=C(N=CC(=C2C(F)(F)F)C(F)(F)F)C2=C(N=NS2)C(F)F)N=C1
C15H7F8N5OS
CC1=CN=C(OC2=C(N=CC(=C2C(F)(F)F)C(F)(F)F)C2=C(N=NS2)C(F)F)N=C1
null
2-({2-[4-(difluoromethyl)-1,2,3-thiadiazol-5-yl]-4,5-bis(trifluoromethyl)pyridin-3-yl}oxy)-5-methylpyrimidine
null
null
null
InChI=1S/C10H15ClO/c1-4-7-10(6-3,8-5-2)9(11)12/h4-5H,1-2,6-8H2,3H3
ACXUBHFMTVBVLM-UHFFFAOYSA-N
CCC(CC=C)(CC=C)C(Cl)=O
C10H15ClO
CCC(CC=C)(CC=C)C(=O)Cl
2-ethyl-2-prop-2-enylpent-4-enoyl chloride
2-ethyl-2-(prop-2-en-1-yl)pent-4-enoyl chloride
{"alternativeParents":["CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001022","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0001022","substituents":["Acyl chloride","Organic oxyge...
{"ep":2,"fi":1,"no":1,"us":2}
null
InChI=1S/C20H27F2N5O3/c1-13(2)10-16(28)30-17-20(21,22)12-25(5)18(29)26(17)15-11-19(3,4)27(24-15)14-8-6-7-9-23-14/h6-9,13,17H,10-12H2,1-5H3
ACXWYSDFQKKSAS-UHFFFAOYSA-N
CC(C)CC(=O)OC1N(C2=NN(C3=CC=CC=N3)C(C)(C)C2)C(=O)N(C)CC1(F)F
C20H27F2N5O3
null
null
3-[5,5-dimethyl-1-(pyridin-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5,5-difluoro-1-methyl-2-oxo-1,3-diazinan-4-yl 3-methylbutanoate
null
null
null
InChI=1S/C25H23BrF2N4O5/c1-3-34-23-17(12-22(36-23)37-24(27)28)15-9-10-21(16(11-15)14-7-8-14)35-13-18-19(26)5-4-6-20(18)32-25(33)31(2)29-30-32/h4-6,9-12,14,24H,3,7-8,13H2,1-2H3
ACXZODVWMDBKBI-UHFFFAOYSA-N
CCOC1=C(C=C(OC(F)F)O1)C1=CC(C2CC2)=C(OCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)C=C1
C25H23BrF2N4O5
null
null
1-[3-bromo-2-({2-cyclopropyl-4-[5-(difluoromethoxy)-2-ethoxyfuran-3-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H22ClF4N5O6S/c1-2-16(23(38)40-11-12-5-7-32-21(12)37)41-22-17(4-3-6-33-22)42-18-9-15(14(27)8-13(18)26)34-20(36)10-19(25(28,29)30)35(31)24(34)39/h3-4,6,8-10,12,16H,2,5,7,11,31H2,1H3,(H,32,37)
ACYAPYDVYJPHNA-UHFFFAOYSA-N
CCC(OC1=C(SC2=C(Cl)C=C(F)C(=C2)N2C(=O)C=C(N(N)C2=O)C(F)(F)F)C=CC=N1)C(=O)OCC1CCNC1=O
C25H22ClF4N5O6S
null
null
(2-oxopyrrolidin-3-yl)methyl 2-{[3-({5-[3-amino-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]-2-chloro-4-fluorophenyl}sulfanyl)pyridin-2-yl]oxy}butanoate
null
null
null
InChI=1S/C18H17Cl2N.ClH/c19-12-7-8-14(17(20)10-12)16-11-21-9-3-6-18(21)15-5-2-1-4-13(15)16;/h1-2,4-5,7-8,10,16,18H,3,6,9,11H2;1H/t16-,18-;/m1./s1
ACYDQLRDIKIJQR-PHJLCXHGSA-N
Cl.[H][C@]12CCCN1C[C@H](C1=CC=CC=C21)C1=C(Cl)C=C(Cl)C=C1
C18H18Cl3N
null
null
(6R,10bR)-6-(2,4-dichlorophenyl)-1H,2H,3H,5H,6H,10bH-pyrrolo[2,1-a]isoquinoline hydrochloride
null
null
null
InChI=1S/C19H17F3N4O2/c1-27-25-16(14-9-11-23-12-10-14)4-2-3-13-5-7-15(8-6-13)17-24-18(28-26-17)19(20,21)22/h5-12H,2-4H2,1H3
ACYFFPOTFYDYHN-UHFFFAOYSA-N
CON=C(CCCC1=CC=C(C=C1)C1=NOC(=N1)C(F)(F)F)C1=CC=NC=C1
C19H17F3N4O2
null
null
methoxy[1-(pyridin-4-yl)-4-{4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}butylidene]amine
null
null
null
InChI=1S/C27H29F6IN4/c1-15-9-20-19-10-16(34)3-4-23(19)36-25(20)26(38(15)14-27(31,32)33)24-21(29)11-18(12-22(24)30)35-17-5-8-37(13-17)7-2-6-28/h3-4,10-12,15,17,26,35-36H,2,5-9,13-14H2,1H3/t15-,17+,26-/m1/s1
ACYFRGLYBJZIFQ-RSBAUJLWSA-N
C[C@@H]1CC2=C([C@H](N1CC(F)(F)F)C3=C(C=C(C=C3F)N[C@H]4CCN(C4)CCCF)F)NC5=C2C=C(C=C5)I
C27H29F6IN4
CC1CC2=C(C(N1CC(F)(F)F)C3=C(C=C(C=C3F)NC4CCN(C4)CCCF)F)NC5=C2C=C(C=C5)I
(3S)-N-[3,5-difluoro-4-[(1R,3R)-6-iodo-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
(3S)-N-{3,5-difluoro-4-[(1R,3R)-6-iodo-3-methyl-2-(2,2,2-trifluoroethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenyl}-1-(3-fluoropropyl)pyrrolidin-3-amine
null
null
null
InChI=1S/2C4H7F3S2.2Cl.Pt/c2*1-8-2-3-9-4(5,6)7;;;/h2*2-3H2,1H3;;;/q;;2*-1;+2
ACYFWDGOEVQEPC-UHFFFAOYSA-N
C[S](CCSC(F)(F)F)[Pt++]([Cl-])([Cl-])[S](C)CCSC(F)(F)F
C8H14Cl2F6PtS4
null
null
null
null
null
null
InChI=1S/C23H12BrCl2FN4O2S/c24-17-8-15(16(25)10-28-17)13-4-3-5-14(20(13)27)19-21(32)30-7-2-1-6-18(30)31(22(19)33)11-12-9-29-23(26)34-12/h1-10H,11H2
ACYFXIIPQUNVFK-UHFFFAOYSA-N
FC1=C(C=CC=C1C1=CC(Br)=NC=C1Cl)[C-]1C(=O)N2C=CC=CC2=[N+](CC2=CN=C(Cl)S2)C1=O
C23H12BrCl2FN4O2S
null
null
3-[3-(2-bromo-5-chloropyridin-4-yl)-2-fluorophenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2,4-dioxo-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C23H25N3O2/c1-15-10-18(12-16-4-6-19(27-2)7-5-16)25-22(11-15)23-24-14-17-13-20(28-3)8-9-21(17)26-23/h4-7,10-11,14,20H,8-9,12-13H2,1-3H3
ACYHUDIGFVOTGF-UHFFFAOYSA-N
COC1CCC2=NC(=NC=C2C1)C1=CC(C)=CC(CC2=CC=C(OC)C=C2)=N1
C23H25N3O2
COC1CCC2=NC(=NC=C2C1)C1=CC(C)=CC(CC2=CC=C(OC)C=C2)=N1
null
6-methoxy-2-{6-[(4-methoxyphenyl)methyl]-4-methylpyridin-2-yl}-5,6,7,8-tetrahydroquinazoline
null
null
null
InChI=1S/C15H13ClO3/c1-18-12-6-7-13(14(9-12)19-2)15(17)10-4-3-5-11(16)8-10/h3-9H,1-2H3
ACYRASLCNZWIGQ-UHFFFAOYSA-N
COC1=CC(=C(C=C1)C(=O)C2=CC(=CC=C2)Cl)OC
C15H13ClO3
COC1=CC(=C(C=C1)C(=O)C2=CC(=CC=C2)Cl)OC
(3-chlorophenyl)-(2,4-dimethoxyphenyl)methanone
(3-chlorophenyl)(2,4-dimethoxyphenyl)methanone
{"alternativeParents":["CHEMONTID:0000369","CHEMONTID:0004297","CHEMONTID:0004111","CHEMONTID:0004742","CHEMONTID:0000321","CHEMONTID:0000138","CHEMONTID:0001099","CHEMONTID:0000128","CHEMONTID:0001030","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000120","intermediateNodes":[...
{"de":4,"gb":1,"us":2}
null
InChI=1S/C27H35NP2/c1-21-13-7-10-16-24(21)29(25-17-11-8-14-22(25)2)19-20-30(28-27(4,5)6)26-18-12-9-15-23(26)3/h7-18,28H,19-20H2,1-6H3
ACYRWOABTQCQSD-UHFFFAOYSA-N
CC1=C(C=CC=C1)P(CCP(C1=C(C)C=CC=C1)C1=C(C)C=CC=C1)NC(C)(C)C
C27H35NP2
null
null
({2-[bis(2-methylphenyl)phosphanyl]ethyl}(2-methylphenyl)phosphanyl)(tert-butyl)amine
null
null
null
InChI=1S/C27H31ClN8OS2/c1-26(2,3)39(37)34-22-17-5-4-9-30-18(17)15-27(22)7-12-35(13-8-27)25-33-16-20(24-32-11-14-36(24)25)38-19-6-10-31-23(29)21(19)28/h4-6,9-11,14,16,22,34H,7-8,12-13,15H2,1-3H3,(H2,29,31)/t22-,39+/m0/s1
ACYRXAGGRWBVJI-OXYFNFBCSA-N
CC(C)(C)[S@@](=O)N[C@H]1C2=C(CC13CCN(CC3)C4=NC=C(C5=NC=CN54)SC6=C(C(=NC=C6)N)Cl)N=CC=C2
C27H31ClN8OS2
CC(C)(C)S(=O)NC1C2=C(CC13CCN(CC3)C4=NC=C(C5=NC=CN54)SC6=C(C(=NC=C6)N)Cl)N=CC=C2
(R)-N-[(5R)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide
(R)-N-[(5R)-1'-{8-[(2-amino-3-chloropyridin-4-yl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl}-5,7-dihydrospiro[cyclopenta[b]pyridine-6,4'-piperidin]-5-yl]-2-methylpropane-2-sulfinamide
null
null
null
InChI=1S/C26H28N4O4/c27-16-21-8-4-5-9-25(21)34-19-23(31)17-28-14-15-29-26(32)30-22-10-12-24(13-11-22)33-18-20-6-2-1-3-7-20/h1-13,23,28,31H,14-15,17-19H2,(H2,29,30,32)/t23-/m0/s1
ACYXSKGBBMCEMW-QHCPKHFHSA-N
O[C@@H](CNCCNC(=O)NC1=CC=C(OCC2=CC=CC=C2)C=C1)COC1=C(C=CC=C1)C#N
C26H28N4O4
C1=CC=C(C=C1)COC2=CC=C(C=C2)NC(=O)NCCNCC(COC3=CC=CC=C3C#N)O
1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(4-phenylmethoxyphenyl)urea
3-[4-(benzyloxy)phenyl]-1-(2-{[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino}ethyl)urea
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0001530","CHEMONTID:0000128","CHEMONTID:0000517","CHEMONTID:0001661","CHEMONTID:0001897","CHEMONTID:0000362","CHEMONTID:0002228","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001935","intermediateNodes":[...
null
null
InChI=1S/C18H12F8N6O3S/c1-2-36(34,35)14-12(29-15-28-10(17(21,22)23)3-4-32(14)15)31-6-5-30-9(8-27-11(30)13(31)33)7-16(19,20)18(24,25)26/h3-6,8H,2,7H2,1H3
ACYYDIFOFVTFSO-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(C=CN12)C(F)(F)F)N1C=CN2C(CC(F)(F)C(F)(F)F)=CN=C2C1=O
C18H12F8N6O3S
null
null
7-[3-(ethanesulfonyl)-7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]-3-(2,2,3,3,3-pentafluoropropyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
null
null
null
InChI=1S/C27H25ClN2O4/c28-20-6-4-18-13-26(22(27(29)33)11-19(18)10-20)34-15-25(32)23-14-30(8-1-9-31)24-12-17(16-2-3-16)5-7-21(23)24/h4-7,10-14,16,31H,1-3,8-9,15H2,(H2,29,33)
ACYZEZHBMVNRLL-UHFFFAOYSA-N
NC(=O)C1=CC2=C(C=CC(Cl)=C2)C=C1OCC(=O)C1=CN(CCCO)C2=CC(=CC=C12)C1CC1
C27H25ClN2O4
C1CC1C2=CC3=C(C=C2)C(=CN3CCCO)C(=O)COC4=C(C=C5C=C(C=CC5=C4)Cl)C(=O)N
7-chloro-3-[2-[6-cyclopropyl-1-(3-hydroxypropyl)indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide
7-chloro-3-{2-[6-cyclopropyl-1-(3-hydroxypropyl)-1H-indol-3-yl]-2-oxoethoxy}naphthalene-2-carboxamide
null
{"wo":1}
null
InChI=1S/C18H22N4O3S.ClH/c1-22(11-10-13-6-4-3-5-7-13)16-9-8-14(26(2,24)25)12-15(16)17(23)21-18(19)20;/h3-9,12H,10-11H2,1-2H3,(H4,19,20,21,23);1H
ACYZLGSTUPVRNB-UHFFFAOYSA-N
Cl.CN(CCC1=CC=CC=C1)C1=C(C=C(C=C1)[S](C)(=O)=O)C(=O)NC(N)=N
C18H23ClN4O3S
null
null
N-carbamimidoyl-5-methanesulfonyl-2-[methyl(2-phenylethyl)amino]benzamide hydrochloride
null
{"ca":1,"jp":1}
null
InChI=1S/C20H23ClN6O/c1-12-7-15(8-13(2)18(12)27-11-22-10-23-27)9-26(16-5-6-16)20(28)17-14(3)24-25(4)19(17)21/h7-8,10-11,16H,5-6,9H2,1-4H3
ACZIBXNZHXGZTA-UHFFFAOYSA-N
CN1N=C(C)C(C(=O)N(CC2=CC(C)=C(N3C=NC=N3)C(C)=C2)C2CC2)=C1Cl
C20H23ClN6O
null
null
5-chloro-N-cyclopropyl-N-{[3,5-dimethyl-4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C27H31N7O/c1-17-13-27(14-17,25-33-30-16-34(25)3)19-5-4-6-20(12-19)31-24(35)22-11-18(15-29-26(2)8-9-26)23-21(32-22)7-10-28-23/h4-7,10-12,16-17,28-29H,8-9,13-15H2,1-3H3,(H,31,35)/t17-,27+
ACZIIZJEICXMDX-NZFXNERUSA-N
C[C@H]1C[C@](C1)(C1=NN=CN1C)C1=CC(NC(=O)C2=CC(CNC3(C)CC3)=C3NC=CC3=N2)=CC=C1
C27H31N7O
null
null
7-{[(1-methylcyclopropyl)amino]methyl}-N-{3-[(1r,3s)-3-methyl-1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl]phenyl}-1H-pyrrolo[3,2-b]pyridine-5-carboxamide
null
null
null
InChI=1S/C13H16F3N5OS/c1-8(2)23(17)5-3-4-9-6-18-7-10(19-9)11-20-12(22-21-11)13(14,15)16/h6-8,17H,3-5H2,1-2H3
ACZIWWNMESPZBK-UHFFFAOYSA-N
CC(C)[S](=N)CCCC1=CN=CC(=N1)C1=NOC(=N1)C(F)(F)F
C13H16F3N5OS
null
null
S-(propan-2-yl)-S-(3-{6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrazin-2-yl}propyl)-λ⁴-sulfanimine
null
null
null
InChI=1S/C27H29N3O2S/c31-17-24-16-25(32)12-14-30(24)13-11-19-5-9-23(10-6-19)28-27-29-26(18-33-27)22-8-7-20-3-1-2-4-21(20)15-22/h1-10,15,18,24-25,31-32H,11-14,16-17H2,(H,28,29)/t24-,25+/m1/s1
ACZJGLPLAZYYDS-RPBOFIJWSA-N
C1CN([C@H](C[C@H]1O)CO)CCC2=CC=C(C=C2)NC3=NC(=CS3)C4=CC5=CC=CC=C5C=C4
C27H29N3O2S
C1CN(C(CC1O)CO)CCC2=CC=C(C=C2)NC3=NC(=CS3)C4=CC5=CC=CC=C5C=C4
(2R,4S)-2-(hydroxymethyl)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol
(2R,4S)-2-(hydroxymethyl)-1-[2-(4-{[4-(naphthalen-2-yl)-1,3-thiazol-2-yl]amino}phenyl)ethyl]piperidin-4-ol
{"alternativeParents":["CHEMONTID:0000186","CHEMONTID:0000284","CHEMONTID:0003899","CHEMONTID:0002634","CHEMONTID:0000195","CHEMONTID:0004003","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001661","CHEMONTID:0001897","CHEMONTID:0004139","CHEMONTID:0000286","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000023","...
null
null
InChI=1S/C12H11ClO3/c1-7(14)9-6-8-4-3-5-10(13)11(8)16-12(9,2)15/h3-6,15H,1-2H3
ACZJZIRYJWLWHL-UHFFFAOYSA-N
CC(=O)C1=CC2=CC=CC(Cl)=C2OC1(C)O
C12H11ClO3
null
null
1-(8-chloro-2-hydroxy-2-methyl-2H-chromen-3-yl)ethan-1-one
null
null
null
InChI=1S/C24H29N3O4S/c1-7-30-23-17(4)22(25-26(23)5)19-12-16(3)21(13-15(19)2)31-14-18-10-8-9-11-20(18)27(29)24(28)32-6/h8-13,29H,7,14H2,1-6H3
ACZKJQSRSMIGNY-UHFFFAOYSA-N
CCOC1=C(C)C(=NN1C)C1=C(C)C=C(OCC2=C(C=CC=C2)N(O)C(=O)SC)C(C)=C1
C24H29N3O4S
null
null
N-(2-{[4-(5-ethoxy-1,4-dimethyl-1H-pyrazol-3-yl)-2,5-dimethylphenoxy]methyl}phenyl)-N-hydroxy(methylsulfanyl)formamide
null
null
null
InChI=1S/C17H17Cl2N5O3S/c1-4-28(26,27)17-15(21-14-6-5-11(18)9-23(14)17)24(10(2)3)16(25)13-7-12(19)8-20-22-13/h5-10H,4H2,1-3H3
ACZLZGBBHIDNSQ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(Cl)=CN12)N(C(C)C)C(=O)C1=CC(Cl)=CN=N1
C17H17Cl2N5O3S
CCS(=O)(=O)C1=C(N=C2C=CC(Cl)=CN12)N(C(C)C)C(=O)C1=CC(Cl)=CN=N1
null
5-chloro-N-[6-chloro-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-N-(propan-2-yl)pyridazine-3-carboxamide
null
null
null
InChI=1S/C19H19F5N8O2S/c1-4-14(26-28-17(34-19(22,23)24)11-8-25-27-15(11)16(20)21)35-9-12-10(2)6-5-7-13(12)32-18(33)31(3)29-30-32/h5-8,16H,4,9H2,1-3H3,(H,25,27)
ACZMTUBAKCJUNC-UHFFFAOYSA-N
CCC(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(OC(F)(F)F)C1=CNN=C1C(F)F
C19H19F5N8O2S
null
null
trifluoromethyl 3-(difluoromethyl)-N-[1-({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)propylidene]-1H-pyrazole-4-carbohydrazonate
null
null
null
InChI=1S/C46H42N2O4/c1-29-13-11-14-30(2)45(29)51-35-25-37-41(39(27-35)47-23-21-33-17-7-5-8-18-33)44(50)38-26-36(52-46-31(3)15-12-16-32(46)4)28-40(42(38)43(37)49)48-24-22-34-19-9-6-10-20-34/h5-20,25-28,47-48H,21-24H2,1-4H3
ACZOCQADZKCXBE-UHFFFAOYSA-N
CC1=CC=CC(C)=C1OC1=CC(NCCC2=CC=CC=C2)=C2C(=O)C3=CC(OC4=C(C)C=CC=C4C)=CC(NCCC4=CC=CC=C4)=C3C(=O)C2=C1
C46H42N2O4
null
null
3,7-bis(2,6-dimethylphenoxy)-1,5-bis[(2-phenylethyl)amino]-9,10-dihydroanthracene-9,10-dione
null
null
null
InChI=1S/C12H14N2O4/c1-18-12(15)8-6-9(7-8)13-10-4-2-3-5-11(10)14(16)17/h2-5,8-9,13H,6-7H2,1H3/t8-,9+
ACZWYXASHGIDRN-DTORHVGOSA-N
COC(=O)[C@@H]1C[C@@H](C1)NC1=C(C=CC=C1)[N](=O)=O
C12H14N2O4
COC(=O)C1CC(C1)NC1=C(C=CC=C1)N(=O)=O
null
methyl (1s,3s)-3-[(2-nitrophenyl)amino]cyclobutane-1-carboxylate
null
null
null
InChI=1S/C10H9ClN2O2.Li/c11-8-3-4-13-6-12-5-9(13)7(8)1-2-10(14)15;/h3-6H,1-2H2,(H,14,15);
ACZXSRCFCQZZJU-UHFFFAOYSA-N
[Li].OC(=O)CCC1=C(Cl)C=CN2C=NC=C12
C10H9ClLiN2O2
null
null
3-{7-chloroimidazo[1,5-a]pyridin-8-yl}propanoic acid lithium
null
null
null
InChI=1S/C33H55N9O11/c1-7-16(2)25(40-24(44)14-34)30(49)37-19(5)31(50)41-12-8-10-22(41)28(47)36-17(3)26(45)35-18(4)27(46)39-21(15-43)32(51)42-13-9-11-23(42)29(48)38-20(6)33(52)53/h16-23,25,43H,7-15,34H2,1-6H3,(H,35,45)(H,36,47)(H,37,49)(H,38,48)(H,39,46)(H,40,44)(H,52,53)/t16-,17-,18-,19-,20-,21-,22-,23-,25-/m0/s1
ADABELQYLYNGNJ-KWACMGPSSA-N
CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(O)=O
C33H55N9O11
null
null
(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-(2-aminoacetamido)-3-methylpentanamido]propanoyl]pyrrolidin-2-yl]formamido}propanamido]propanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}propanoic acid
null
null
null
InChI=1S/C23H21F5N6OS/c1-4-13-6-5-7-18(34-22(35)33(3)30-31-34)17(13)12-36-19-9-8-14(10-15(19)21(24)25)16-11-29-32(2)20(16)23(26,27)28/h5-11,21H,4,12H2,1-3H3
ADABKSUALDAUFS-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1CSC1=C(C=C(C=C1)C1=C(N(C)N=C1)C(F)(F)F)C(F)F
C23H21F5N6OS
null
null
1-[2-({[2-(difluoromethyl)-4-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]sulfanyl}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H14ClN3O4S/c1-7-4-5-8(18(13(7)23)6-9(19)22-3)11-10(15)12(14(20)21)17(2)16-11/h4-5H,6H2,1-3H3,(H,20,21)
ADADJZQVUPNVNA-UHFFFAOYSA-N
COC(=O)CN1C(=S)C(C)=CC=C1C1=NN(C)C(C(O)=O)=C1Cl
C14H14ClN3O4S
null
null
4-chloro-3-[1-(2-methoxy-2-oxoethyl)-5-methyl-6-sulfanylidene-1,6-dihydropyridin-2-yl]-1-methyl-1H-pyrazole-5-carboxylic acid
null
null
null
InChI=1S/C20H23ClF2N4O2/c1-19(2,3)29-18(28)27-11-9-26(10-12-27)16-13-15(24-17(21)25-16)20(22,23)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3
ADAGDEBIQONQCQ-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCN(CC1)C2=NC(=NC(=C2)C(C3=CC=CC=C3)(F)F)Cl
C20H23ClF2N4O2
CC(C)(C)OC(=O)N1CCN(CC1)C2=NC(=NC(=C2)C(C3=CC=CC=C3)(F)F)Cl
tert-butyl 4-[2-chloro-6-[difluoro(phenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxylate
tert-butyl 4-{2-chloro-6-[difluoro(phenyl)methyl]pyrimidin-4-yl}piperazine-1-carboxylate
null
null
null
InChI=1S/C33H54O6/c1-27(2)15-20-19-9-10-22-29(5)13-12-23(35)30(6,17-34)21(29)11-14-31(22,7)32(19,8)16-24(36)33(20)18-38-28(3,4)39-26(33)25(27)37/h9,20-26,34-37H,10-18H2,1-8H3/t20-,21+,22+,23-,24+,25+,26+,29-,30+,31+,32+,33-/m0/s1
ADAKJXJSEYTUTL-YKBJRJKPSA-N
[H][C@]12OC(C)(C)OC[C@]11[C@H](O)C[C@]3(C)C(=CC[C@]4([H])[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@]5([H])CC[C@@]34C)[C@]1([H])CC(C)(C)[C@@H]2O
C33H54O6
[H]C12OC(C)(C)OCC11C(O)CC3(C)C(=CCC4([H])C5(C)CCC(O)C(C)(CO)C5([H])CCC34C)C1([H])CC(C)(C)C2O
null
(1S,2S,4aR,4bR,6bS,9S,9aS,13aR,14R,15aS,15bR,17aR)-1-(hydroxymethyl)-1,4a,8,8,11,11,15a,15b-octamethyl-1H,2H,3H,4H,4aH,4bH,5H,6bH,7H,8H,9H,9aH,11H,13H,14H,15H,15aH,15bH,16H,17H,17aH-piceno[4,4a-d][1,3]dioxine-2,9,14-triol
null
null
null
InChI=1S/C19H35N9O5/c1-14-13-15(2)27(24-14)12-11-26(10-7-20)9-4-6-17(29)23-16(18(30)31)5-3-8-22-19(21)25-28(32)33/h13,16H,3-12,20H2,1-2H3,(H,23,29)(H,30,31)(H3,21,22,25)/t16-/m0/s1
ADAMXADOQQKZHN-INIZCTEOSA-N
CC1=CC(=NN1CCN(CCCC(=O)N[C@@H](CCCN=C(N)N[N+](=O)[O-])C(=O)O)CCN)C
C19H35N9O5
CC1=CC(=NN1CCN(CCCC(=O)NC(CCCN=C(N)N[N+](=O)[O-])C(=O)O)CCN)C
(2S)-2-[4-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]butanoylamino]-5-[[amino(nitramido)methylidene]amino]pentanoic acid
(2S)-2-{4-[(2-aminoethyl)[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino]butanamido}-5-(N'-nitrocarbamimidamido)pentanoic acid
null
null
null
InChI=1S/C18H21NO4/c1-11-4-5-14(13(10-11)17(20)19-7-2-3-8-19)23-18(21)15-12-6-9-22-16(12)15/h4-5,10,12,15-16H,2-3,6-9H2,1H3/t12-,15-,16-/m0/s1
ADAMYWBAKURMDQ-RCBQFDQVSA-N
[H][C@@]12CCO[C@]1([H])[C@H]2C(=O)OC1=C(C=C(C)C=C1)C(=O)N1CCCC1
C18H21NO4
null
null
4-methyl-2-(pyrrolidine-1-carbonyl)phenyl (1S,5S,6S)-2-oxabicyclo[3.1.0]hexane-6-carboxylate
null
null
null
InChI=1S/C21H26O7/c1-18(2)24-12-21(28-18)20(22,17-16(11-23-21)26-19(3,4)27-17)10-14-9-13-7-5-6-8-15(13)25-14/h5-9,16-17,22H,10-12H2,1-4H3/t16-,17-,20-,21+/m1/s1
ADAQRQBOLSFQIH-DGQTTZFYSA-N
[H][C@@]12CO[C@]3(COC(C)(C)O3)[C@@](O)(CC3=CC4=CC=CC=C4O3)[C@]1([H])OC(C)(C)O2
C21H26O7
null
null
(3aR,6S,7R,7aR)-7-[(1-benzofuran-2-yl)methyl]-2,2,5',5'-tetramethyl-tetrahydro-2H-spiro[[1,3]dioxolo[4,5-c]pyran-6,2'-[1,4]dioxolan]-7-ol
null
null
null
InChI=1S/C19H20FN3O3S2/c1-12-6-14(9-15(20)7-12)16-10-19(25-2,26-23-16)18(27)22-11-13-4-5-21-17(8-13)28(3)24/h4-9H,10-11H2,1-3H3,(H,22,27)
ADASIPBCNWFLNJ-UHFFFAOYSA-N
COC1(CC(=NO1)C1=CC(C)=CC(F)=C1)C(=S)NCC1=CC=NC(=C1)[S](C)=O
C19H20FN3O3S2
null
null
3-(3-fluoro-5-methylphenyl)-N-[(2-methanesulfinylpyridin-4-yl)methyl]-5-methoxy-4,5-dihydro-1,2-oxazole-5-carbothioamide
null
null
null
InChI=1S/C18H12FNO/c19-14-9-10-15(18(21)17-8-4-5-11-20-17)16(12-14)13-6-2-1-3-7-13/h1-12H
ADBABUVJTFBMEH-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=C(C=CC(=C2)F)C(=O)C3=CC=CC=N3
C18H12FNO
C1=CC=C(C=C1)C2=C(C=CC(=C2)F)C(=O)C3=CC=CC=N3
(4-fluoro-2-phenylphenyl)-pyridin-2-ylmethanone
2-{5-fluoro-[1,1'-biphenyl]-2-carbonyl}pyridine
{"alternativeParents":["CHEMONTID:0000041","CHEMONTID:0001322","CHEMONTID:0000321","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004297","intermediateNodes":["CHEMONTID:0000118",...
null
null
InChI=1S/C17H23N3O4S/c1-6-12-8-9-14-18-15(13(11-19(3)4)17(21)24-5)16(20(14)10-12)25(22,23)7-2/h8-11H,6-7H2,1-5H3
ADBCBRYPICJUNX-UHFFFAOYSA-N
CCC1=CN2C(C=C1)=NC(C(=CN(C)C)C(=O)OC)=C2[S](=O)(=O)CC
C17H23N3O4S
null
null
methyl 3-(dimethylamino)-2-[3-(ethanesulfonyl)-6-ethylimidazo[1,2-a]pyridin-2-yl]prop-2-enoate
null
null
null
InChI=1S/C19H15Br2F2N9O2/c1-8(26-17(33)10-7-31(2)29-14(10)16(22)23)15(34-3)13-9(5-24)4-12(11(6-25)27-13)32-19(21)28-18(20)30-32/h4,7-8,15-16H,1-3H3,(H,26,33)
ADBCIZAQGWWTIT-UHFFFAOYSA-N
COC(C(C)NC(=O)C1=CN(C)N=C1C(F)F)C1=NC(C#N)=C(C=C1C#N)N1N=C(Br)N=C1Br
C19H15Br2F2N9O2
null
null
N-{1-[3,6-dicyano-5-(3,5-dibromo-1H-1,2,4-triazol-1-yl)pyridin-2-yl]-1-methoxypropan-2-yl}-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C15H25F3O2/c1-3-5-6-7-8-9-10-11-12-13(4-2)20-14(19)15(16,17)18/h4,13H,2-3,5-12H2,1H3
ADBFZCLWORCSDZ-UHFFFAOYSA-N
CCCCCCCCCCC(OC(=O)C(F)(F)F)C=C
C15H25F3O2
CCCCCCCCCCC(OC(=O)C(F)(F)F)C=C
null
tridec-1-en-3-yl 2,2,2-trifluoroacetate
null
null
null
InChI=1S/C25H33FN6O2/c1-17(28-24(33)30(2)3)18-4-6-19(7-5-18)34-20-8-12-31(15-20)22-21(26)14-27-23(29-22)32-13-11-25(16-32)9-10-25/h4-7,14,17,20H,8-13,15-16H2,1-3H3,(H,28,33)/t17-,20+/m0/s1
ADBNXJYDXQEOBL-FXAWDEMLSA-N
C[C@H](NC(=O)N(C)C)C1=CC=C(O[C@@H]2CCN(C2)C2=NC(=NC=C2F)N2CCC3(CC3)C2)C=C1
C25H33FN6O2
CC(NC(=O)N(C)C)C1=CC=C(OC2CCN(C2)C2=NC(=NC=C2F)N2CCC3(CC3)C2)C=C1
null
1-[(1S)-1-(4-{[(3R)-1-(2-{5-azaspiro[2.4]heptan-5-yl}-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxy}phenyl)ethyl]-3,3-dimethylurea
null
null
null
InChI=1S/C46H71N15O13S/c1-19(35(47)63)50-36(64)20(2)51-37(65)21(3)52-38(66)22(4)54-41(69)25(7)57-44(72)32(13-29-15-48-18-49-29)59-43(71)27(9)56-40(68)24(6)53-39(67)23(5)55-42(70)26(8)58-45(73)33-12-11-30-17-75-31-14-34(46(74)61(30)33)60(16-31)28(10)62/h15,18-27,30-34H,11-14,16-17H2,1-10H3,(H2,47,63)(H,48,49)(H,50,64)(H...
ADBPMHGCKWJHGY-JVSVODPRSA-N
[H][C@@]12CC[C@H](N1C(=O)[C@@H]1C[C@@H](CN1C(C)=O)SC2)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O
C46H71N15O13S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(1S,4S,7S,10S)-12-acetyl-2-oxo-9-thia-3,12-diazatricyclo[8.2.1.0³,⁷]tridecan-4-yl]formamido}propanamido]propanamido]propanamido]propanamido]-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoylethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]-3-(1H-imidaz...
null
null
null
InChI=1S/C22H45Cl3Si/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(23,24)25/h2-22H2,1H3/i17D2
ADBSXCRGUFFLBC-FBCWWBABSA-N
[2H]C([2H])(CCCCCCCCCCCCCCCC)CCCCC[Si](Cl)(Cl)Cl
C22H45Cl3Si
CCCCCCCCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl
trichloro(6,6-dideuteriodocosyl)silane
trichloro[(6,6-²H₂)docosyl]silane
{"alternativeParents":["CHEMONTID:0003998","CHEMONTID:0003273","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004444","intermediateNodes":["CHEMONTID:0004445"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0003194","substituents":["Organochlorosilane","Organic m...
null
null
InChI=1S/C22H30N4OS/c23-18-5-3-6-19(14-18)24-21(27)25-22(9-1-2-10-22)16-26-11-4-7-20(26)13-17-8-12-28-15-17/h3,5-6,8,12,14-15,20H,1-2,4,7,9-11,13,16,23H2,(H2,24,25,27)
ADBWIJNNAVPXEV-UHFFFAOYSA-N
NC1=CC=CC(NC(=O)NC2(CN3CCCC3CC3=CSC=C3)CCCC2)=C1
C22H30N4OS
null
null
1-(3-aminophenyl)-3-[1-({2-[(thiophen-3-yl)methyl]pyrrolidin-1-yl}methyl)cyclopentyl]urea
null
null
null
InChI=1S/C24H23ClF3N5O3S/c1-12(2)36-18-8-6-7-17(33-23(34)32(5)30-31-33)16(18)11-35-19-10-13(3)15(9-14(19)4)20-21(24(26,27)28)29-22(25)37-20/h6-10,12H,11H2,1-5H3
ADBXVOANGHCBMQ-UHFFFAOYSA-N
CC(C)OC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC(C)=C(C=C1C)C1=C(N=C(Cl)S1)C(F)(F)F
C24H23ClF3N5O3S
null
null
1-[2-({4-[2-chloro-4-(trifluoromethyl)-1,3-thiazol-5-yl]-2,5-dimethylphenoxy}methyl)-3-(propan-2-yloxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H18FNO3S/c1-15-10-12-19(13-11-15)30(27,28)26-21-9-4-3-8-20(21)22-16(2)29-24(23(22)26)17-6-5-7-18(25)14-17/h3-14H,1-2H3
ADCDZYMDLVFPDC-UHFFFAOYSA-N
CC1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC=C3C4=C(OC(=C42)C5=CC(=CC=C5)F)C
C24H18FNO3S
CC1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC=C3C4=C(OC(=C42)C5=CC(=CC=C5)F)C
3-(3-fluorophenyl)-1-methyl-4-(4-methylphenyl)sulfonylfuro[3,4-b]indole
3-(3-fluorophenyl)-1-methyl-4-(4-methylbenzenesulfonyl)-4H-furo[3,4-b]indole
null
null
null
InChI=1S/C8H7FO/c1-6-4-8(9)3-2-7(6)5-10/h2-5H,1H3
ADCFIKGEGWFWEA-UHFFFAOYSA-N
CC1=C(C=CC(=C1)F)C=O
C8H7FO
CC1=C(C=CC(=C1)F)C=O
4-fluoro-2-methylbenzaldehyde
4-fluoro-2-methylbenzaldehyde
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001345","CHEMONTID:0001091","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Benzaldehyde","Benzoyl","Fluorobenzene","Halobenzene","Toluene","Aryl-aldehyde","Aryl fluoride","Aryl halide","Organ...
{"no":6,"rs":1,"tw":5,"in":6,"jp":25,"wo":36,"cn":13,"ep":41,"ea":2,"ca":16,"us":81}
null
InChI=1S/C48H50N2O7/c1-28(31-10-13-37-25-40(54-4)19-16-34(37)22-31)46(51)49-43-8-7-9-44(57-48(53)30(3)33-12-15-39-27-42(56-6)21-18-36(39)24-33)45(43)50-47(52)29(2)32-11-14-38-26-41(55-5)20-17-35(38)23-32/h10-30,43-45H,7-9H2,1-6H3,(H,49,51)(H,50,52)/t28-,29-,30-,43-,44-,45-/m0/s1
ADCHQWWDVLSPIC-XEPPNYISSA-N
COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(=O)N[C@H]1CCC[C@H](OC(=O)[C@@H](C)C2=CC3=C(C=C2)C=C(OC)C=C3)[C@H]1NC(=O)[C@@H](C)C1=CC2=C(C=C1)C=C(OC)C=C2
C48H50N2O7
COC1=CC2=C(C=C1)C=C(C=C2)C(C)C(=O)NC1CCCC(OC(=O)C(C)C2=CC3=C(C=C2)C=C(OC)C=C3)C1NC(=O)C(C)C1=CC2=C(C=C1)C=C(OC)C=C2
null
(1S,2S,3S)-2,3-bis[(2S)-2-(6-methoxynaphthalen-2-yl)propanamido]cyclohexyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
null
null
null
InChI=1S/C25H32FN3O2/c1-3-16-31-23-10-6-20(7-11-23)18-28-24(30)17-25(12-14-27(2)15-13-25)29(28)19-21-4-8-22(26)9-5-21/h4-11H,3,12-19H2,1-2H3
ADCITESHLQGZKJ-UHFFFAOYSA-N
CCCOC1=CC=C(C=C1)CN2C(=O)CC3(N2CC4=CC=C(C=C4)F)CCN(CC3)C
C25H32FN3O2
CCCOC1=CC=C(C=C1)CN2C(=O)CC3(N2CC4=CC=C(C=C4)F)CCN(CC3)C
1-[(4-fluorophenyl)methyl]-8-methyl-2-[(4-propoxyphenyl)methyl]-1,2,8-triazaspiro[4.5]decan-3-one
1-[(4-fluorophenyl)methyl]-8-methyl-2-[(4-propoxyphenyl)methyl]-1,2,8-triazaspiro[4.5]decan-3-one
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0001100","CHEMONTID:0000128","CHEMONTID:0002836","CHEMONTID:0000195","CHEMONTID:0001031","CHEMONTID:0002239","CHEMONTID:0001165","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
{"ca":3,"ep":2,"in":1,"jp":3,"us":13,"wo":1}
null
InChI=1S/3C26H36N2O8.Co/c3*1-17(13-31-5)33-15-19(3)35-25(29)21-7-9-27-23(11-21)24-12-22(8-10-28-24)26(30)36-20(4)16-34-18(2)14-32-6;/h3*7-12,17-20H,13-16H2,1-6H3;/q;;;+3
ADCPQZAXTXVOJQ-UHFFFAOYSA-N
COCC(C)OCC(C)OC(=O)C1=CC=[N]2C(=C1)C1=CC(=CC=[N]1[Co+3]2123[N]4=CC=C(C=C4C4=CC(=CC=[N]14)C(=O)OC(C)COC(C)COC)C(=O)OC(C)COC(C)COC)C(=O)OC(C)COC(C)COC.COCC(C)OCC(C)OC(=O)C1=CC=[N]2C(=C1)C1=CC(=CC=[N]31)C(=O)OC(C)COC(C)COC
C78H108CoN6O24
null
null
null
null
null
null
InChI=1S/C32H46N2O6/c1-8-33-28-24(13-9-14-26(28)36)30(38)34(25-20-23(35)21-27(37)29(25)33)19-15-22(2)12-10-17-32(5,40-7)18-11-16-31(3,4)39-6/h9,13-15,20-21,35-37H,8,10-12,16-19H2,1-7H3/b22-15+
ADCVFNUNWIZUJC-PXLXIMEGSA-N
CCN1C2=C(C=CC=C2O)C(=O)N(C3=C1C(=CC(=C3)O)O)C/C=C(\C)/CCCC(C)(CCCC(C)(C)OC)OC
C32H46N2O6
CCN1C2=C(C=CC=C2O)C(=O)N(C3=C1C(=CC(=C3)O)O)CC=C(C)CCCC(C)(CCCC(C)(C)OC)OC
5-[(E)-7,11-dimethoxy-3,7,11-trimethyldodec-2-enyl]-11-ethyl-1,3,10-trihydroxybenzo[b][1,4]benzodiazepin-6-one
9-[(2E)-7,11-dimethoxy-3,7,11-trimethyldodec-2-en-1-yl]-2-ethyl-4,6,15-trihydroxy-2,9-diazatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-10-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001550","CHEMONTID:0003902","CHEMONTID:0004097","CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0001336","CHEMONTID:0003890","CHEMONTID:0001664","CHEMONTID:0000160","CHEMONTID:0000347","CHEMONTID:0002286","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:000...
{"wo":2,"us":9}
null
InChI=1S/C25H39NO3/c1-5-8-9-10-11-12-13-14-15-16-22-19(4)24(29-25(27)28-7-3)21(6-2)23(26-22)20-17-18-20/h13-14,20H,5-12,15-18H2,1-4H3
ADCYIEMOQGYASB-UHFFFAOYSA-N
CCCCCCCC=CCCC1=NC(C2CC2)=C(CC)C(OC(=O)OCC)=C1C
C25H39NO3
null
null
2-cyclopropyl-3-ethyl-5-methyl-6-(undec-3-en-1-yl)pyridin-4-yl ethyl carbonate
null
null
null
InChI=1S/C14H19N3.2HNO3/c1-2-3-5-14(11-17-9-8-16-12-17)13-6-4-7-15-10-13;2*2-1(3)4/h4,6-10,12,14H,2-3,5,11H2,1H3;2*(H,2,3,4)
ADCYWZKJKDNIEU-UHFFFAOYSA-N
CCCCC(CN1C=CN=C1)C1=CN=CC=C1.O[N](=O)=O.O[N](=O)=O
C14H21N5O6
null
null
3-[1-(1H-imidazol-1-yl)hexan-2-yl]pyridine; bis(nitric acid)
null
null
null
InChI=1S/C15H14FN3O2S/c1-3-21-15(20)12-13-17-11(8-19(13)18-14(12)22-2)9-4-6-10(16)7-5-9/h4-8,17H,3H2,1-2H3
ADDAWMQRYNHYNP-UHFFFAOYSA-N
CCOC(=O)C1=C2NC(=CN2N=C1SC)C1=CC=C(F)C=C1
C15H14FN3O2S
null
null
ethyl 2-(4-fluorophenyl)-6-(methylsulfanyl)-1H-pyrazolo[1,5-a]imidazole-7-carboxylate
null
null
null
InChI=1S/C24H25FN2O3S/c25-19-14-21-16(6-10-23(28)27(21)24(11-12-24)17-7-8-17)13-20(19)26-31(29,30)22-9-5-15-3-1-2-4-18(15)22/h1-4,13-14,17,22,26H,5-12H2
ADDFKVFGLSNFLS-UHFFFAOYSA-N
FC1=C(N[S](=O)(=O)C2CCC3=CC=CC=C23)C=C2CCC(=O)N(C2=C1)C1(CC1)C1CC1
C24H25FN2O3S
null
null
N-(1-{[1,1'-bi(cyclopropane)]-1-yl}-7-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-2,3-dihydro-1H-indene-1-sulfonamide
null
null
null
InChI=1S/C22H31N2P.2Cl.Co/c1-15(2)25(16(3)4)14-20-12-9-13-21(24-20)19(7)23-22-17(5)10-8-11-18(22)6;;;/h8-13,15-16H,14H2,1-7H3;;;/q;2*-1;+2
ADDGTJYCBKYWJL-UHFFFAOYSA-N
CC(C)[P]1(CC2=CC=CC3=[N]2[Co++]1([Cl-])([Cl-])[N](=C3C)C1=C(C)C=CC=C1C)C(C)C |c:7,9,16,20,23,25,t:5,(7.3,5.7,;6.07,6.41,;6.07,7.83,;4.83,5.7,;1.61,5.7,;1.61,3.82,;,2.88,;,1,;1.61,.06,;3.22,1,;3.22,2.88,;4.83,3.82,;7.3,5.24,;7.68,3.82,;6.44,2.88,;6.44,1,;7.45,,;8.96,2.44,;8.96,.9,;7.73,.19,;10.3,.13,;11.63,.9,;11.63,2.4...
C22H31Cl2CoN2P
null
null
null
null
null
null
InChI=1S/C20H17BrF2N2O2/c21-19-6-3-13(10-25-19)15(8-20(26)27-11-12-1-2-12)17(9-24)16-7-14(22)4-5-18(16)23/h3-7,10,12,15,17H,1-2,8,11H2/t15-,17+/m1/s1
ADDJOJIKAPRVAY-WBVHZDCISA-N
FC1=CC([C@@H](C#N)[C@H](CC(=O)OCC2CC2)C2=CN=C(Br)C=C2)=C(F)C=C1
C20H17BrF2N2O2
null
null
cyclopropylmethyl (3S,4S)-3-(6-bromopyridin-3-yl)-4-cyano-4-(2,5-difluorophenyl)butanoate
null
null
null
InChI=1S/C22H19N3O2S2/c1-17-12-14-20(15-13-17)29(26,27)28-22-21(19-10-6-3-7-11-19)23-24-25(22)16-18-8-4-2-5-9-18/h2-15H,16H2,1H3
ADDKBFSWIPVKKO-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)SC1=C(N=NN1CC1=CC=CC=C1)C1=CC=CC=C1
C22H19N3O2S2
null
null
1-benzyl-5-[(4-methylbenzenesulfonyl)sulfanyl]-4-phenyl-1H-1,2,3-triazole
null
null
null
InChI=1S/C22H17BrF3N5OS/c1-11-5-4-6-18(31-22(32)30(3)28-29-31)14(11)10-33-19-8-15(23)13(7-17(19)25)21-12(2)16(24)9-20(26)27-21/h4-9H,10H2,1-3H3
ADDOZNRKFONUIS-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(F)C=C(C(Br)=C2)C2=C(C)C(F)=CC(F)=N2)C(C)=CC=C1
C22H17BrF3N5OS
null
null
1-[2-({[5-bromo-4-(4,6-difluoro-3-methylpyridin-2-yl)-2-fluorophenyl]sulfanyl}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C30H33ClN2O4Si/c1-30(2,3)38(5,6)37-15-9-14-33-23-13-12-18(36-4)16-21(23)25-24(33)17-20(19-10-7-8-11-22(19)31)26-27(25)29(35)32-28(26)34/h7-8,10-13,16-17H,9,14-15H2,1-6H3,(H,32,34,35)
ADDUBQZTACUIMF-UHFFFAOYSA-N
CC(C)(C)[Si](C)(C)OCCCN1C2=C(C=C(C=C2)OC)C3=C1C=C(C4=C3C(=O)NC4=O)C5=CC=CC=C5Cl
C30H33ClN2O4Si
CC(C)(C)[Si](C)(C)OCCCN1C2=C(C=C(C=C2)OC)C3=C1C=C(C4=C3C(=O)NC4=O)C5=CC=CC=C5Cl
6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(2-chlorophenyl)-9-methoxypyrrolo[3,4-c]carbazole-1,3-dione
6-{3-[(tert-butyldimethylsilyl)oxy]propyl}-4-(2-chlorophenyl)-9-methoxy-1H,2H,3H,6H-pyrrolo[3,4-c]carbazole-1,3-dione
{"alternativeParents":["CHEMONTID:0004749","CHEMONTID:0004197","CHEMONTID:0002497","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001099","CHEMONTID:0002257","CHEMONTID:0001030","CHEMONTID:0004479","CHEMONTID:0004144","CHEMONTID:0001659","CHEMONTID:0003200","CHEMONTID:0004139","CHEMONTID:0003998","CHEMONTID:000415...
{"ca":1,"ep":1,"jp":1,"wo":1}
null
InChI=1S/C26H32ClN3O4/c27-21-8-4-7-20(15-21)16-29-12-11-23(25(31)28-33)24(17-29)26(32)30-13-9-22(10-14-30)34-18-19-5-2-1-3-6-19/h1-8,15,22-24,33H,9-14,16-18H2,(H,28,31)/t23-,24-/m0/s1
ADDVFFOAMJXWKU-ZEQRLZLVSA-N
ONC(=O)[C@H]1CCN(CC2=CC(Cl)=CC=C2)C[C@@H]1C(=O)N1CCC(CC1)OCC1=CC=CC=C1
C26H32ClN3O4
null
null
(3R,4S)-3-[4-(benzyloxy)piperidine-1-carbonyl]-1-[(3-chlorophenyl)methyl]-N-hydroxypiperidine-4-carboxamide
null
null
null
InChI=1S/C13H14F3N5O/c1-7-4-5-8(6-9(7)11(17-2)20-18-3)10-19-12(22-21-10)13(14,15)16/h4-6,18H,1-3H3,(H,17,20)
ADEACPMELXRFAQ-UHFFFAOYSA-N
CNN=C(NC)C1=C(C)C=CC(=C1)C1=NOC(=N1)C(F)(F)F
C13H14F3N5O
null
null
N,2-dimethyl-N'-(methylamino)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzene-1-carboximidamide
null
null
null
InChI=1S/C26H26ClN3O3S/c1-26(2,3)20-12-10-19(11-13-20)24(31)30(16-18-8-6-5-7-9-18)23-25(34(4,32)33)29-17-21(27)14-15-22(29)28-23/h5-15,17H,16H2,1-4H3
ADEDINFTWRXJHW-UHFFFAOYSA-N
CC(C)(C)C1=CC=C(C=C1)C(=O)N(CC1=CC=CC=C1)C1=C(N2C=C(Cl)C=CC2=N1)[S](C)(=O)=O
C26H26ClN3O3S
CC(C)(C)C1=CC=C(C=C1)C(=O)N(CC1=CC=CC=C1)C1=C(N2C=C(Cl)C=CC2=N1)S(C)(=O)=O
null
N-benzyl-4-tert-butyl-N-{6-chloro-3-methanesulfonylimidazo[1,2-a]pyridin-2-yl}benzamide
null
null
null
InChI=1S/C10H11F3N4O2S/c1-3-4-20(14-2)7-5-6(16-18-7)8-15-9(19-17-8)10(11,12)13/h5H,3-4H2,1-2H3
ADEDIOFVMHYOSS-UHFFFAOYSA-N
CCC[S](=NC)C1=CC(=NO1)C1=NOC(=N1)C(F)(F)F
C10H11F3N4O2S
null
null
methyl[propyl({3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2-oxazol-5-yl})-λ⁴-sulfanylidene]amine
null
null
null
InChI=1S/C27H29N5O2S/c1-2-19(18-6-11-33-12-7-18)14-21(3-1)31-27-30-17-20-15-23(26-29-10-13-35-26)25(16-24(20)32-27)34-22-4-8-28-9-5-22/h1-3,10,13-18,22,28H,4-9,11-12H2,(H,30,31,32)
ADEGSESZTLHKJQ-UHFFFAOYSA-N
C1CNCCC1OC2=C(C=C3C=NC(=NC3=C2)NC4=CC=CC(=C4)C5CCOCC5)C6=NC=CS6
C27H29N5O2S
C1CNCCC1OC2=C(C=C3C=NC(=NC3=C2)NC4=CC=CC(=C4)C5CCOCC5)C6=NC=CS6
N-[3-(oxan-4-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine
N-[3-(oxan-4-yl)phenyl]-7-(piperidin-4-yloxy)-6-(1,3-thiazol-2-yl)quinazolin-2-amine
{"alternativeParents":["CHEMONTID:0002341","CHEMONTID:0000284","CHEMONTID:0001262","CHEMONTID:0000128","CHEMONTID:0000195","CHEMONTID:0002012","CHEMONTID:0000095","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0002228","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002314","...
{"us":1,"wo":1}
null
InChI=1S/C32H31F3N4O4S/c33-32(34,35)23-10-8-21(9-11-23)28-29(27(40)24-6-1-2-7-26(24)43-28)42-18-4-13-38-14-16-39(17-15-38)31(41)25-20-44-30(37-25)22-5-3-12-36-19-22/h1-3,5-12,19,25,30,37H,4,13-18,20H2
ADEGXIOVMYGFKP-UHFFFAOYSA-N
FC(F)(F)C1=CC=C(C=C1)C1=C(OCCCN2CCN(CC2)C(=O)C2CSC(N2)C2=CN=CC=C2)C(=O)C2=CC=CC=C2O1
C32H31F3N4O4S
null
null
3-(3-{4-[2-(pyridin-3-yl)-1,3-thiazolidine-4-carbonyl]piperazin-1-yl}propoxy)-2-[4-(trifluoromethyl)phenyl]-4H-chromen-4-one
null
null
null
InChI=1S/C24H30N2O3S/c1-7-9-15-10-11-17-16(12-15)13-24(3,4)22(30-6)20(17)21-18(29-19(27)8-2)14-25-26(5)23(21)28/h10-12,14H,7-9,13H2,1-6H3
ADEMQAADZRZYNJ-UHFFFAOYSA-N
CCCC1=CC=C2C(CC(C)(C)C(SC)=C2C2=C(OC(=O)CC)C=NN(C)C2=O)=C1
C24H30N2O3S
null
null
5-[3,3-dimethyl-2-(methylsulfanyl)-6-propyl-3,4-dihydronaphthalen-1-yl]-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C27H31Cl2NO3/c1-16-7-8-17(20-10-9-19(28)13-23(20)29)12-21(16)25-24(31)14-22(26(25)32)27(2,3)18-6-5-11-30(15-18)33-4/h7-10,12-13,18,22,31H,5-6,11,14-15H2,1-4H3
ADEQATMXZGYHSS-UHFFFAOYSA-N
CON1CCCC(C1)C(C)(C)C1CC(O)=C(C1=O)C1=CC(=CC=C1C)C1=C(Cl)C=C(Cl)C=C1
C27H31Cl2NO3
null
null
2-{2',4'-dichloro-4-methyl-[1,1'-biphenyl]-3-yl}-3-hydroxy-5-[2-(1-methoxypiperidin-3-yl)propan-2-yl]cyclopent-2-en-1-one
null
null
null