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chemical-structure

Dataset card Data Studio Files
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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C14H19N3OS/c1-9-10(2)19-14(16-9)17-13(18)12(8-15-17)11-6-4-3-5-7-11/h8,11,18H,3-7H2,1-2H3
ANOUJEQCQDXEJN-UHFFFAOYSA-N
CC1=C(C)N=C(S1)N1N=CC(C2CCCCC2)=C1O
C14H19N3OS
null
null
4-cyclohexyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)-1H-pyrazol-5-ol
null
null
null
InChI=1S/C13H11ClF6N4OS/c1-5(14)4-22-9(8(15)3-7(10(22)26)13(18,19)20)24-12(25)23(11(16)17)6(2)21-24/h3,5,11H,4H2,1-2H3
ANOYRRNNXWOWSU-UHFFFAOYSA-N
CC(Cl)CN1C(=S)C(=CC(F)=C1N1N=C(C)N(C(F)F)C1=O)C(F)(F)F
C13H11ClF6N4OS
null
null
1-[1-(2-chloropropyl)-3-fluoro-6-sulfanylidene-5-(trifluoromethyl)-1,6-dihydropyridin-2-yl]-4-(difluoromethyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C32H25NO5/c1-35-23-14-11-21(12-15-23)13-16-25-24-17-29-30(37-20-36-29)18-28(24)38-32(25)26-9-5-6-10-27(26)33(31(32)34)19-22-7-3-2-4-8-22/h2-18,25H,19-20H2,1H3/b16-13+/t25-,32-/m0/s1
ANOZKYDWXPQAHW-LAHABCLUSA-N
COC1=CC=C(\C=C\[C@H]2C3=CC4=C(OCO4)C=C3O[C@@]22C(=O)N(CC3=CC=CC=C3)C3=CC=CC=C23)C=C1
C32H25NO5
null
null
(3S,6'S)-1-benzyl-6'-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2-dihydro-4',10',12'-trioxaspiro[indole-3,5'-tricyclo[7.3.0.0³,⁷]dodecane]-1'(9'),2',7'-trien-2-one
null
null
null
InChI=1S/C26H31N7.C2HF3O2/c1-17-5-4-6-24(32-17)26-25(29-16-30-26)20-7-8-23-21(11-20)12-22(13-28-23)27-9-10-33-14-18(2)31-19(3)15-33;3-2(4,5)1(6)7/h4-8,11-13,16,18-19,27,31H,9-10,14-15H2,1-3H3,(H,29,30);(H,6,7)/t18-,19+;
ANOZZVNGHHOKKP-AQDIUKAZSA-N
OC(=O)C(F)(F)F.C[C@H]1CN(CCNC2=CC3=C(C=CC(=C3)C3=C(N=CN3)C3=CC=CC(C)=N3)N=C2)C[C@@H](C)N1
C28H32F3N7O2
null
null
N-{2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl}-6-[4-(6-methylpyridin-2-yl)-1H-imidazol-5-yl]quinolin-3-amine; trifluoroacetic acid
null
null
null
InChI=1S/C32H43ClN2O8/c1-32(2,3)43-31(37)34-19-25(21-41-24-10-7-6-8-11-24)42-28(20-34)30(36)35(23-12-13-23)18-22-16-26(33)29(39-5)27(17-22)40-15-9-14-38-4/h6-8,10-11,16-17,23,25,28H,9,12-15,18-21H2,1-5H3/t25-,28+/m0/s1
ANPBCZMEZSLKKO-LBNVMWSVSA-N
COCCCOC1=C(OC)C(Cl)=CC(CN(C2CC2)C(=O)[C@H]2CN(C[C@@H](COC3=CC=CC=C3)O2)C(=O)OC(C)(C)C)=C1
C32H43ClN2O8
COCCCOC1=C(OC)C(Cl)=CC(CN(C2CC2)C(=O)C2CN(CC(COC3=CC=CC=C3)O2)C(=O)OC(C)(C)C)=C1
tert-butyl (2R,6S)-2-[[3-chloro-4-methoxy-5-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate
tert-butyl (2R,6S)-2-({[3-chloro-4-methoxy-5-(3-methoxypropoxy)phenyl]methyl}(cyclopropyl)carbamoyl)-6-(phenoxymethyl)morpholine-4-carboxylate
{"intermediateNodes":["CHEMONTID:0002307"],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0001664","CHEMONTID:0001162","CHEMONTID:0002452","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001167","CHEMONTID:0001...
{"us":2}
null
InChI=1S/C16H20Cl2N4O3S/c17-13-6-5-12(9-14(13)18)26(24,25)21-7-1-4-15(20)16(23)22-8-2-3-11(22)10-19/h5-6,9,11,15,21H,1-4,7-8,20H2/t11-,15-/m0/s1
ANPBFOGCFJGWSZ-NHYWBVRUSA-N
N[C@@H](CCCN[S](=O)(=O)C1=CC(Cl)=C(Cl)C=C1)C(=O)N1CCC[C@H]1C#N
C16H20Cl2N4O3S
NC(CCCNS(=O)(=O)C1=CC(Cl)=C(Cl)C=C1)C(=O)N1CCCC1C#N
null
N-[(4S)-4-amino-5-[(2S)-2-cyanopyrrolidin-1-yl]-5-oxopentyl]-3,4-dichlorobenzene-1-sulfonamide
null
null
null
InChI=1S/C27H35N3O4S/c1-8-19-15-20(25-18(5)26(33-10-3)30(6)29-25)17(4)14-24(19)34-16-21-22(28-27(35)31-7)12-11-13-23(21)32-9-2/h11-15H,8-10,16H2,1-7H3,(H,28,35)
ANPFUIUNSPENAZ-UHFFFAOYSA-N
CCOC1=C(C)C(=NN1C)C1=CC(CC)=C(OCC2=C(NC(=S)OC)C=CC=C2OCC)C=C1C
C27H35N3O4S
null
null
N-(3-ethoxy-2-{[4-(5-ethoxy-1,4-dimethyl-1H-pyrazol-3-yl)-2-ethyl-5-methylphenoxy]methyl}phenyl)methoxycarbothioamide
null
null
null
InChI=1S/C30H27FN2O4S/c31-22-8-5-7-21(19-22)20-32-29(36)26-12-3-1-10-24(26)25-11-2-4-13-27(25)30(37)33(17-15-28(34)35)16-14-23-9-6-18-38-23/h1-13,18-19H,14-17,20H2,(H,32,36)(H,34,35)
ANPGEQWVLJTKTH-UHFFFAOYSA-N
OC(=O)CCN(CCC1=CC=CS1)C(=O)C1=C(C=CC=C1)C1=C(C=CC=C1)C(=O)NCC1=CC(F)=CC=C1
C30H27FN2O4S
OC(=O)CCN(CCC1=CC=CS1)C(=O)C1=C(C=CC=C1)C1=C(C=CC=C1)C(=O)NCC1=CC(F)=CC=C1
3-[[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-thiophen-2-ylethyl)amino]propanoic acid
3-[1-(2'-{[(3-fluorophenyl)methyl]carbamoyl}-[1,1'-biphenyl]-2-yl)-N-[2-(thiophen-2-yl)ethyl]formamido]propanoic acid
{"alternativeParents":["CHEMONTID:0000041","CHEMONTID:0000321","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0000097","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
{"ep":1,"jp":1,"us":2}
null
InChI=1S/C18H24O7/c1-11-18(25-13(3)20)16(24-12(2)19)10-17(23-11)22-9-8-14-4-6-15(21)7-5-14/h4-7,11,16-18,21H,8-10H2,1-3H3/t11-,16-,17+,18-/m0/s1
ANPKPNYPELYGHQ-ZBXQAEIJSA-N
C[C@@H]1O[C@H](C[C@H](OC(C)=O)[C@H]1OC(C)=O)OCCC1=CC=C(O)C=C1
C18H24O7
null
null
(2S,3S,4S,6R)-3-(acetyloxy)-6-[2-(4-hydroxyphenyl)ethoxy]-2-methyloxan-4-yl acetate
null
null
null
InChI=1S/C16H13BrClF2N7O/c1-8(24-16(28)13-12(15(19)20)21-4-5-22-13)6-9-2-3-10(14(17)25-9)27-23-7-11(18)26-27/h2-5,7-8,15H,6H2,1H3,(H,24,28)
ANPNKJYRRISOEB-UHFFFAOYSA-N
CC(CC1=NC(Br)=C(C=C1)N1N=CC(Cl)=N1)NC(=O)C1=NC=CN=C1C(F)F
C16H13BrClF2N7O
null
null
N-{1-[6-bromo-5-(4-chloro-2H-1,2,3-triazol-2-yl)pyridin-2-yl]propan-2-yl}-3-(difluoromethyl)pyrazine-2-carboxamide
null
null
null
InChI=1S/C20H25ClN6O/c1-5-8-27(10-14-6-7-14)20-12(3)19(22-13(4)23-20)24-17-15(21)9-11(2)16-18(17)26-28-25-16/h9,14H,5-8,10H2,1-4H3,(H,22,23,24)
ANPPHFPUWBDUDV-UHFFFAOYSA-N
CCCN(CC1CC1)C1=C(C)C(NC2=C(Cl)C=C(C)C3=NON=C23)=NC(C)=N1
C20H25ClN6O
null
null
N6-(5-chloro-7-methyl-2,1,3-benzoxadiazol-4-yl)-N4-(cyclopropylmethyl)-2,5-dimethyl-N4-propylpyrimidine-4,6-diamine
null
null
null
InChI=1S/C19H12Cl2N2OS/c1-10-16(15-9-11-5-2-3-8-14(11)25-15)17(19(24)23-22-10)12-6-4-7-13(20)18(12)21/h2-9H,1H3,(H,23,24)
ANPQATZVICOMHN-UHFFFAOYSA-N
CC1=NNC(=O)C(C2=C(Cl)C(Cl)=CC=C2)=C1C1=CC2=CC=CC=C2S1
C19H12Cl2N2OS
null
null
5-(1-benzothiophen-2-yl)-4-(2,3-dichlorophenyl)-6-methyl-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C18H12BrF6IN4O3S/c1-3-34(32,33)15-13(28-16-27-12(26)10(7-30(15)16)18(23,24)25)29(2)14(31)8-4-5-9(11(19)6-8)17(20,21)22/h4-7H,3H2,1-2H3
ANPREFNQRMNYED-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(I)C(=CN12)C(F)(F)F)N(C)C(=O)C1=CC(Br)=C(C=C1)C(F)(F)F
C18H12BrF6IN4O3S
null
null
3-bromo-N-[3-(ethanesulfonyl)-7-iodo-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]-N-methyl-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C29H34O6/c1-21(30)27-26(31)29(34-19-24-15-9-4-10-16-24)28(33-18-23-13-7-3-8-14-23)25(35-27)20-32-17-22-11-5-2-6-12-22/h2-16,21,25-31H,17-20H2,1H3/t21?,25-,26-,27+,28+,29+/m0/s1
ANPRQUUDDNYLJN-QKUVBRLUSA-N
CC([C@@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)O)O
C29H34O6
CC(C1C(C(C(C(O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)O)O
(2R,3R,4R,5R,6S)-2-(1-hydroxyethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
(2R,3R,4R,5R,6S)-4,5-bis(benzyloxy)-6-[(benzyloxy)methyl]-2-(1-hydroxyethyl)oxan-3-ol
null
null
null
InChI=1S/C27H34Cl3N5O2/c1-15(21-7-6-19(28)9-22(21)29)31-24-23(30)16(2)32-26(33-24)35-13-18(14-35)17-5-4-8-34(12-17)20-10-27(3,11-20)25(36)37/h6-7,9,15,17-18,20H,4-5,8,10-14H2,1-3H3,(H,36,37)(H,31,32,33)/t15?,17?,20-,27-
ANPSFQZLPNWKHR-VUEAOSQOSA-N
CC(NC1=NC(=NC(C)=C1Cl)N1CC(C1)C1CCCN(C1)[C@H]1C[C@@](C)(C1)C(O)=O)C1=C(Cl)C=C(Cl)C=C1
C27H34Cl3N5O2
null
null
(1r,3s)-3-{3-[1-(5-chloro-4-{[1-(2,4-dichlorophenyl)ethyl]amino}-6-methylpyrimidin-2-yl)azetidin-3-yl]piperidin-1-yl}-1-methylcyclobutane-1-carboxylic acid
null
null
null
InChI=1S/C20H12N2O6/c23-21(24)17-7-11-19(12-8-17)27-15-5-3-1-2-4-6-16-28-20-13-9-18(10-14-20)22(25)26/h5-16H
ANPVIZWALKRMEQ-UHFFFAOYSA-N
O=[N](=O)C1=CC=C(OC=CC#CC#CC=COC2=CC=C(C=C2)[N](=O)=O)C=C1
C20H12N2O6
null
null
1-nitro-4-{[8-(4-nitrophenoxy)octa-1,7-dien-3,5-diyn-1-yl]oxy}benzene
null
null
null
InChI=1S/C16H18Cl2N4/c1-4-5-6-10(2)7-12-14(16(18)22-21-15(12)17)13-8-19-9-20-11(13)3/h4-5,8-10H,6-7H2,1-3H3
ANPWZIFCWMLBNR-UHFFFAOYSA-N
CC=CCC(C)CC1=C(Cl)N=NC(Cl)=C1C1=CN=CN=C1C
C16H18Cl2N4
null
null
3,6-dichloro-4-(2-methylhex-4-en-1-yl)-5-(4-methylpyrimidin-5-yl)pyridazine
null
null
null
InChI=1S/C16H14ClF5N2O3S2/c1-3-29(26,27)11-5-4-6-23-12(11)9-7-10(17)14(24(2)13(9)25)28-8-15(18,19)16(20,21)22/h4-7H,3,8H2,1-2H3
ANPXUQBEKLEJJG-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC=C1)C1=CC(Cl)=C(SCC(F)(F)C(F)(F)F)N(C)C1=O
C16H14ClF5N2O3S2
null
null
5'-chloro-3-(ethanesulfonyl)-1'-methyl-6'-[(2,2,3,3,3-pentafluoropropyl)sulfanyl]-1',2'-dihydro-[2,3'-bipyridin]-2'-one
null
null
null
InChI=1S/C17H10ClF4N7O4S/c18-15-12(4-5-14(23-15)34(31,32)17(20,21)22)28-7-6-13(25-28)33-8-9-10(19)2-1-3-11(9)29-16(30)24-26-27-29/h1-7H,8H2,(H,24,27,30)
ANQAKGLXTYPAEF-UHFFFAOYSA-N
FC1=CC=CC(N2N=NNC2=O)=C1COC1=NN(C=C1)C1=C(Cl)N=C(C=C1)[S](=O)(=O)C(F)(F)F
C17H10ClF4N7O4S
null
null
1-[2-({[1-(2-chloro-6-trifluoromethanesulfonylpyridin-3-yl)-1H-pyrazol-3-yl]oxy}methyl)-3-fluorophenyl]-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C32H36N4O7.2ClH/c1-18-14-19(10-12-33-18)17-36-28(32(39)43-5)26(20-15-24(40-2)29(42-4)25(16-20)41-3)23-11-13-34-30(27(23)31(36)38)35-21-6-8-22(37)9-7-21;;/h10-16,21-22,37H,6-9,17H2,1-5H3,(H,34,35);2*1H/t21-,22-;;
ANQFKUZOTULNCH-IPZLUAPPSA-N
COC(=O)C1=C(C2=CC(OC)=C(OC)C(OC)=C2)C2=CC=NC(N[C@H]3CC[C@H](O)CC3)=C2C(=O)N1CC1=CC=NC(C)=C1.Cl.Cl
C32H38Cl2N4O7
null
null
methyl 2-[(2-methylpyridin-4-yl)methyl]-1-oxo-8-{[(1r,4r)-4-hydroxycyclohexyl]amino}-4-(3,4,5-trimethoxyphenyl)-1,2-dihydro-2,7-naphthyridine-3-carboxylate dihydrochloride
null
null
null
InChI=1S/C26H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-25(30)24-27-21-16-13-14-17-22-28-26(31)20-18-23-29/h25,27,29-30H,2-24H2,1H3,(H,28,31)
ANQGPQLKIZYZOL-UHFFFAOYSA-N
CCCCCCCCCCCCCCC(O)CNCCCCCCNC(=O)CCCO
C26H54N2O3
null
null
4-hydroxy-N-{6-[(2-hydroxyhexadecyl)amino]hexyl}butanamide
null
null
null
InChI=1S/C17H22FN3O.C2HF3O2/c1-12-10-14(2-3-15(12)18)16-11-21(8-9-22)17(20-16)13-4-6-19-7-5-13;3-2(4,5)1(6)7/h2-3,10-11,13,19,22H,4-9H2,1H3;(H,6,7)
ANQHEOVSPKATAW-UHFFFAOYSA-N
OC(=O)C(F)(F)F.CC1=C(F)C=CC(=C1)C1=CN(CCO)C(=N1)C1CCNCC1
C19H23F4N3O3
CC1=C(C=CC(=C1)C2=CN(C(=N2)C3CCNCC3)CCO)F.C(=O)(C(F)(F)F)O
2-[4-(4-fluoro-3-methylphenyl)-2-piperidin-4-ylimidazol-1-yl]ethanol;2,2,2-trifluoroacetic acid
2-[4-(4-fluoro-3-methylphenyl)-2-(piperidin-4-yl)-1H-imidazol-1-yl]ethan-1-ol; trifluoroacetic acid
null
{"us":3}
null
InChI=1S/C20H13Br2F2N5O/c1-29-10-14(28-19(29)11-5-3-2-4-6-11)16-17(15(22)13(21)9-25-16)30-20-26-7-12(8-27-20)18(23)24/h2-10,18H,1H3
ANQHXAQMASRHHH-UHFFFAOYSA-N
CN1C=C(N=C1C1=CC=CC=C1)C1=C(OC2=NC=C(C=N2)C(F)F)C(Br)=C(Br)C=N1
C20H13Br2F2N5O
null
null
2-{[4,5-dibromo-2-(1-methyl-2-phenyl-1H-imidazol-4-yl)pyridin-3-yl]oxy}-5-(difluoromethyl)pyrimidine
null
null
null
InChI=1S/C26H38F3N5O2S/c1-15(2)22-31-32-23(26(27,28)29)34(22)19-13-17-8-9-18(14-19)33(17)12-11-20(21-10-7-16(3)37-21)30-24(35)36-25(4,5)6/h7,10,15,17-20H,8-9,11-14H2,1-6H3,(H,30,35)/t17-,18+,19+,20-/m0/s1
ANQLTECGNQKYMN-NMLBUPMWSA-N
[H][C@]12CC[C@]([H])(C[C@@H](C1)N1C(=NN=C1C(F)(F)F)C(C)C)N2CC[C@H](NC(=O)OC(C)(C)C)C1=CC=C(C)S1
C26H38F3N5O2S
null
null
tert-butyl N-[(1S)-1-(5-methylthiophen-2-yl)-3-[(1R,3R,5S)-3-[3-(propan-2-yl)-5-(trifluoromethyl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamate
null
null
null
InChI=1S/C24H24F7N5O2/c1-4-13-6-7-14(17(5-2)19(13)36-12-16(10-32-36)38-24(29,30)31)11-35(15-8-9-15)22(37)18-20(23(26,27)28)33-34(3)21(18)25/h6-7,10,12,15H,4-5,8-9,11H2,1-3H3
ANQMBBADEYATIH-UHFFFAOYSA-N
CCC1=CC=C(CN(C2CC2)C(=O)C2=C(F)N(C)N=C2C(F)(F)F)C(CC)=C1N1C=C(OC(F)(F)F)C=N1
C24H24F7N5O2
null
null
N-cyclopropyl-N-({2,4-diethyl-3-[4-(trifluoromethoxy)-1H-pyrazol-1-yl]phenyl}methyl)-5-fluoro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C30H33N5O7/c1-18(2)41-22(20-9-7-6-8-19(20)3)17-34-27-23(21(16-31)24(42-27)25-32-10-13-40-25)26(36)35(29(34)38)30(4,5)28(37)33-11-14-39-15-12-33/h6-10,13,18,22H,11-12,14-15,17H2,1-5H3
ANQQBAXOEGPDNN-UHFFFAOYSA-N
CC(C)OC(CN1C2=C(C(C#N)=C(O2)C2=NC=CO2)C(=O)N(C1=O)C(C)(C)C(=O)N1CCOCC1)C1=C(C)C=CC=C1
C30H33N5O7
CC(C)OC(CN1C2=C(C(C#N)=C(O2)C2=NC=CO2)C(=O)N(C1=O)C(C)(C)C(=O)N1CCOCC1)C1=C(C)C=CC=C1
null
3-[2-methyl-1-(morpholin-4-yl)-1-oxopropan-2-yl]-1-[2-(2-methylphenyl)-2-(propan-2-yloxy)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H,2H,3H,4H-furo[2,3-d]pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C23H27NO3/c1-5-6-18-7-8-19(13-23(18)26-15-25-4)17(3)27-20-9-10-22-21(14-20)16(2)11-12-24-22/h7-14,17H,5-6,15H2,1-4H3
ANQSFSAMQVJVCE-UHFFFAOYSA-N
CCCC1=C(OCOC)C=C(C=C1)C(C)OC1=CC2=C(C=C1)N=CC=C2C
C23H27NO3
null
null
6-{1-[3-(methoxymethoxy)-4-propylphenyl]ethoxy}-4-methylquinoline
null
null
null
InChI=1S/C23H23ClFNO/c1-4-16-7-6-8-17(5-2)23(16)21-11-9-18(15(3)26-21)14-27-22-12-10-19(24)13-20(22)25/h6-13H,4-5,14H2,1-3H3
ANQSJUQQUBBRFK-UHFFFAOYSA-N
CCC1=CC=CC(CC)=C1C1=CC=C(COC2=C(F)C=C(Cl)C=C2)C(C)=N1
C23H23ClFNO
CCC1=C(C(=CC=C1)CC)C2=NC(=C(C=C2)COC3=C(C=C(C=C3)Cl)F)C
3-[(4-chloro-2-fluorophenoxy)methyl]-6-(2,6-diethylphenyl)-2-methylpyridine
3-[(4-chloro-2-fluorophenoxy)methyl]-6-(2,6-diethylphenyl)-2-methylpyridine
{"alternativeparents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0004152","CHEMONTID:0001100","CHEMONTID:0001099","CHEMONTID:0000128","CHEMONTID:0001031","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:0004150"],"class":"CHEMONT...
{"ca":1,"us":4}
null
InChI=1S/C16H12Cl8O2Si/c17-1-3-25-27(26-4-2-18,15-11(21)5-9(19)6-12(15)22)16-13(23)7-10(20)8-14(16)24/h5-8H,1-4H2
ANQSUUNTNQWNEK-UHFFFAOYSA-N
ClCCO[Si](OCCCl)(C1=C(Cl)C=C(Cl)C=C1Cl)C1=C(Cl)C=C(Cl)C=C1Cl
C16H12Cl8O2Si
null
null
bis(2-chloroethoxy)bis(2,4,6-trichlorophenyl)silane
null
null
null
InChI=1S/C30H35N5O4/c1-19(2)35-13-12-30(18-31-29(38)34-28(30)37)22(16-35)15-27(36)33-23-8-10-24(11-9-23)39-17-21-14-20(3)32-26-7-5-4-6-25(21)26/h4-11,14,19,22H,12-13,15-18H2,1-3H3,(H,33,36)(H2,31,34,37,38)
ANQVEQXHHDKRGW-UHFFFAOYSA-N
CC(C)N1CCC2(CNC(=O)NC2=O)C(CC(=O)NC2=CC=C(OCC3=CC(C)=NC4=C3C=CC=C4)C=C2)C1
C30H35N5O4
CC(C)N1CCC2(CNC(=O)NC2=O)C(CC(=O)NC2=CC=C(OCC3=CC(C)=NC4=C3C=CC=C4)C=C2)C1
null
2-[1,3-dioxo-9-(propan-2-yl)-2,4,9-triazaspiro[5.5]undecan-7-yl]-N-{4-[(2-methylquinolin-4-yl)methoxy]phenyl}acetamide
null
null
null
InChI=1S/C23H16N4O4/c28-23(29)16-9-11-17(12-10-16)24-22-21(25-19-6-1-2-7-20(19)26-22)13-8-15-4-3-5-18(14-15)27(30)31/h1-14H,(H,24,26)(H,28,29)/b13-8+
ANQVOHXRTXMAAJ-MDWZMJQESA-N
OC(=O)C1=CC=C(NC2=NC3=C(C=CC=C3)N=C2\C=C\C2=CC(=CC=C2)[N](=O)=O)C=C1
C23H16N4O4
OC(=O)C1=CC=C(NC2=NC3=C(C=CC=C3)N=C2C=CC2=CC(=CC=C2)N(=O)=O)C=C1
null
4-({3-[(E)-2-(3-nitrophenyl)ethenyl]quinoxalin-2-yl}amino)benzoic acid
null
null
null
InChI=1S/C23H26O3.C11H9F12NO2S/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18;12-7(13,9(16,17)11(21,22)23)3-4-27(25,26)6(5-24)1-2-8(14,15)10(18,19)20/h5-14,20-21H,15H2,1-4H3;6H,1-4H2
ANRBMDOUSLZNCF-UHFFFAOYSA-N
CC(C)=CC1C(C(=O)OCC2=CC(OC3=CC=CC=C3)=CC=C2)C1(C)C.FC(F)(F)C(F)(F)CCC(C#N)[S](=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)F
C34H35F12NO5S
null
null
(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate; 5,5,6,6,6-pentafluoro-2-(3,3,4,4,5,5,5-heptafluoropentanesulfonyl)hexanenitrile
null
null
null
InChI=1S/C13H8ClN3O4S2/c14-13-10(17(18)19)7-11(22-13)23(20,21)16-9-5-1-3-8-4-2-6-15-12(8)9/h1-7,16H
ANRBMGYNCXWBRY-UHFFFAOYSA-N
ClC1=C(C=C(S1)[S](=O)(=O)NC1=CC=CC2=C1N=CC=C2)[N](=O)=O
C13H8ClN3O4S2
null
null
5-chloro-4-nitro-N-(quinolin-8-yl)thiophene-2-sulfonamide
null
null
null
InChI=1S/C31H38FN3O3/c1-31(2,38)25-12-16-27(17-13-25)33-30(37)34-29(24-8-4-3-5-9-24)28(36)21-35-18-6-7-23(20-35)19-22-10-14-26(32)15-11-22/h3-5,8-17,23,28-29,36,38H,6-7,18-21H2,1-2H3,(H2,33,34,37)
ANRHPNJEDRCSSZ-UHFFFAOYSA-N
CC(C)(O)C1=CC=C(NC(=O)NC(C(O)CN2CCCC(CC3=CC=C(F)C=C3)C2)C2=CC=CC=C2)C=C1
C31H38FN3O3
null
null
1-(3-{3-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-hydroxy-1-phenylpropyl)-3-[4-(2-hydroxypropan-2-yl)phenyl]urea
null
null
null
InChI=1S/C9H8BrNO/c1-12-8-5-7(10)4-6-2-3-11-9(6)8/h2-5,11H,1H3
ANRJERWGVMSBRX-UHFFFAOYSA-N
COC1=C2C(=CC(=C1)Br)C=CN2
C9H8BrNO
COC1=C2C(=CC(=C1)Br)C=CN2
5-bromo-7-methoxy-1H-indole
5-bromo-7-methoxy-1H-indole
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001029","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0004150"],"substituents":["Indole","Anisole","Phenol ether","Alkyl aryl ether","Aryl bromide","Aryl hal...
{"no":2,"tw":2,"jp":3,"za":1,"wo":3,"cn":1,"ep":4,"ca":2,"us":6}
null
InChI=1S/C37H26N4/c1-24-13-17-34-30(19-24)31-20-25(2)14-18-35(31)41(34)36-21-28(15-16-29(36)23-38)37-39-32(26-9-5-3-6-10-26)22-33(40-37)27-11-7-4-8-12-27/h3-22H,1-2H3
ANRKRFFDMIRHRG-UHFFFAOYSA-N
CC1=CC2=C(C=C1)N(C3=C2C=C(C=C3)C)C4=C(C=CC(=C4)C5=NC(=CC(=N5)C6=CC=CC=C6)C7=CC=CC=C7)C#N
C37H26N4
CC1=CC2=C(C=C1)N(C3=C2C=C(C=C3)C)C4=C(C=CC(=C4)C5=NC(=CC(=N5)C6=CC=CC=C6)C7=CC=CC=C7)C#N
2-(3,6-dimethylcarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
2-(3,6-dimethyl-9H-carbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
null
null
null
InChI=1S/C19H16Cl2FN7O3S/c1-11-24-17(27-19(25-11)32-2)26-18(28-23-10-12-5-3-6-13(22)9-12)29-33(30,31)16-14(20)7-4-8-15(16)21/h3-10H,1-2H3,(H2,24,25,26,27,28,29)
ANRMAHKVXIWTOO-UHFFFAOYSA-N
COC1=NC(NC(N[S](=O)(=O)C2=C(Cl)C=CC=C2Cl)=NN=CC2=CC(F)=CC=C2)=NC(C)=N1
C19H16Cl2FN7O3S
COC1=NC(NC(NS(=O)(=O)C2=C(Cl)C=CC=C2Cl)=NN=CC2=CC(F)=CC=C2)=NC(C)=N1
null
N'-(2,6-dichlorobenzenesulfonyl)-N''-{[(3-fluorophenyl)methylidene]amino}-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)guanidine
null
null
null
InChI=1S/C24H24F2N4O3/c25-23(26)17-2-1-3-21(27-17)29-24(31)16-10-30-11-18(13-4-5-13)28-22(30)9-20(16)32-12-14-8-15-6-7-19(14)33-15/h1-3,9-11,13-15,19,23H,4-8,12H2,(H,27,29,31)
ANRMUTNUCZKNSK-UHFFFAOYSA-N
C1CC1C2=CN3C=C(C(=CC3=N2)OCC4CC5CCC4O5)C(=O)NC6=CC=CC(=N6)C(F)F
C24H24F2N4O3
C1CC1C2=CN3C=C(C(=CC3=N2)OCC4CC5CCC4O5)C(=O)NC6=CC=CC(=N6)C(F)F
2-cyclopropyl-N-[6-(difluoromethyl)-2-pyridinyl]-7-(7-oxabicyclo[2.2.1]heptan-2-ylmethoxy)imidazo[1,2-a]pyridine-6-carboxamide
2-cyclopropyl-N-[6-(difluoromethyl)pyridin-2-yl]-7-({7-oxabicyclo[2.2.1]heptan-2-yl}methoxy)imidazo[1,2-a]pyridine-6-carboxamide
null
null
null
InChI=1S/C20H23N5O3S/c1-10-7-12(8-13-9-24(3)18(27)15(10)13)16-11(2)22-19(29-16)23-20(28)25-6-4-5-14(25)17(21)26/h7-8,14H,4-6,9H2,1-3H3,(H2,21,26)(H,22,23,28)/t14-/m0/s1
ANRNLXOYWBPQGP-AWEZNQCLSA-N
CC1=CC(=CC2=C1C(=O)N(C2)C)C3=C(N=C(S3)NC(=O)N4CCC[C@H]4C(=O)N)C
C20H23N5O3S
CC1=CC(=CC2=C1C(=O)N(C2)C)C3=C(N=C(S3)NC(=O)N4CCCC4C(=O)N)C
(2S)-1-N-[5-(2,7-dimethyl-1-oxo-3H-isoindol-5-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
(2S)-N1-[5-(2,7-dimethyl-1-oxo-2,3-dihydro-1H-isoindol-5-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
null
null
null
InChI=1S/C21H17N3O11S/c1-8(25)34-6-10-7-36-19-14(18(27)23(19)15(10)20(28)29)22-17(26)12-4-9-3-11(24(31)32)5-13(33-2)16(9)35-21(12)30/h3-5,14,19H,6-7H2,1-2H3,(H,22,26)(H,28,29)/t14-,19-/m1/s1
ANRQDSSSCLSZKJ-AUUYWEPGSA-N
[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C1=CC2=CC(=CC(OC)=C2OC1=O)[N](=O)=O)C(O)=O
C21H17N3O11S
[H]C12SCC(COC(C)=O)=C(N1C(=O)C2NC(=O)C1=CC2=CC(=CC(OC)=C2OC1=O)N(=O)=O)C(O)=O
null
(6R,7R)-3-[(acetyloxy)methyl]-7-(8-methoxy-6-nitro-2-oxo-2H-chromene-3-amido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
null
null
null
InChI=1S/C45H81N9O10/c1-23(2)17-31(41(59)51-33(19-25(5)6)42(60)52-34(20-26(7)8)43(61)53-35(45(63)64)21-27(9)10)49-36(55)22-47-44(62)37(28(11)12)54-38(56)29(13)48-40(58)32(18-24(3)4)50-39(57)30-15-14-16-46-30/h23-35,37,46H,14-22H2,1-13H3,(H,47,62)(H,48,58)(H,49,55)(H,50,57)(H,51,59)(H,52,60)(H,53,61)(H,54,56)(H,63,64)/t...
ANRQLOHILTUTAN-OGBCIBTBSA-N
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1)C(C)C)C(O)=O
C45H81N9O10
null
null
(2S)-4-methyl-2-[(2S)-4-methyl-2-[(2S)-4-methyl-2-[(2S)-4-methyl-2-{2-[(2S)-3-methyl-2-[(2S)-2-[(2S)-4-methyl-2-{[(2S)-pyrrolidin-2-yl]formamido}pentanamido]propanamido]butanamido]acetamido}pentanamido]pentanamido]pentanamido]pentanoic acid
null
null
null
InChI=1S/C26H27F3N4O4S/c1-6-17-13-18(23-15(3)24(36-16(23)4)37-26(27,28)29)11-12-21(17)35-14-19-20(9-8-10-22(19)38-7-2)33-25(34)32(5)30-31-33/h8-13H,6-7,14H2,1-5H3
ANRVUHHSMBULHQ-UHFFFAOYSA-N
CCSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(CC)C=C(C=C1)C1=C(C)OC(OC(F)(F)F)=C1C
C26H27F3N4O4S
null
null
1-[2-({4-[2,4-dimethyl-5-(trifluoromethoxy)furan-3-yl]-2-ethylphenoxy}methyl)-3-(ethylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H16BrClN6O3S/c1-21-30(28,29)16-6-13(26-9-11(19)7-23-26)8-22-17(16)25-10-24(2)15-4-3-12(20)5-14(15)18(25)27/h3-9,21H,10H2,1-2H3
ANRYSYLTSUZJGA-UHFFFAOYSA-N
CN[S](=O)(=O)C1=C(N=CC(=C1)N1C=C(Br)C=N1)N1CN(C)C2=CC=C(Cl)C=C2C1=O
C18H16BrClN6O3S
null
null
5-(4-bromo-1H-pyrazol-1-yl)-2-(6-chloro-1-methyl-4-oxo-1,2,3,4-tetrahydroquinazolin-3-yl)-N-methylpyridine-3-sulfonamide
null
null
null
InChI=1S/C25H29N3O4/c1-8-28-22(29)21(19(14-27-28)32-23(30)24(2,3)4)20-15(13-26)12-25(5,6)18-11-16(31-7)9-10-17(18)20/h9-11,14H,8,12H2,1-7H3
ANSHWZPVSPIXHI-UHFFFAOYSA-N
CCN1N=CC(OC(=O)C(C)(C)C)=C(C1=O)C1=C(CC(C)(C)C2=CC(OC)=CC=C12)C#N
C25H29N3O4
null
null
5-(2-cyano-6-methoxy-4,4-dimethyl-3,4-dihydronaphthalen-1-yl)-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C16H13ClF4N4S/c1-8-7-25(23-12(8)10-5-4-9(17)6-11(10)18)15(2,3)13-22-14(26-24-13)16(19,20)21/h4-7H,1-3H3
ANSIXXYKBJHTCC-UHFFFAOYSA-N
CC1=CN(N=C1C1=C(F)C=C(Cl)C=C1)C(C)(C)C1=NSC(=N1)C(F)(F)F
C16H13ClF4N4S
null
null
3-{2-[3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrazol-1-yl]propan-2-yl}-5-(trifluoromethyl)-1,2,4-thiadiazole
null
null
null
InChI=1S/C18H16Br2FN5/c1-10-17(13-5-3-11(9-23-22)7-14(13)19)18(26(2)25-10)24-16-6-4-12(21)8-15(16)20/h3-9,24H,22H2,1-2H3
ANSRSAJVDFWPTR-UHFFFAOYSA-N
CN1N=C(C)C(=C1NC1=C(Br)C=C(F)C=C1)C1=C(Br)C=C(C=NN)C=C1
C18H16Br2FN5
null
null
N-(2-bromo-4-fluorophenyl)-4-(2-bromo-4-methanehydrazonoylphenyl)-1,3-dimethyl-1H-pyrazol-5-amine
null
null
null
InChI=1S/C19H11ClF8N4O3S/c1-31(35-2)17(33)32(16-12(20)7-11(18(23,24)25)14(21)15(16)22)30-13(8-29)9-3-5-10(6-4-9)36(34)19(26,27)28/h3-7H,1-2H3/b30-13+
ANSSSGRDUWOFAX-VVEOGCPPSA-N
CON(C)C(=O)N(\N=C(/C#N)C1=CC=C(C=C1)[S](=O)C(F)(F)F)C1=C(F)C(F)=C(C=C1Cl)C(F)(F)F
C19H11ClF8N4O3S
CON(C)C(=O)N(N=C(C#N)C1=CC=C(C=C1)S(=O)C(F)(F)F)C1=C(F)C(F)=C(C=C1Cl)C(F)(F)F
null
(Z)-N-[6-chloro-2,3-difluoro-4-(trifluoromethyl)phenyl]-4-trifluoromethanesulfinylbenzene-1-carbonimidoyl cyanide
null
null
null
InChI=1S/C44H29NS/c1-2-9-30(10-3-1)34-13-8-14-38(28-34)45(39-24-19-31-11-4-5-12-33(31)29-39)37-22-17-32(18-23-37)35-20-25-40-36(27-35)21-26-43-44(40)41-15-6-7-16-42(41)46-43/h1-29H
ANSSTSQXKOKPPJ-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC(=CC=C2)N(C3=CC=C(C=C3)C4=CC5=C(C=C4)C6=C(C=C5)SC7=CC=CC=C76)C8=CC9=CC=CC=C9C=C8
C44H29NS
C1=CC=C(C=C1)C2=CC(=CC=C2)N(C3=CC=C(C=C3)C4=CC5=C(C=C4)C6=C(C=C5)SC7=CC=CC=C76)C8=CC9=CC=CC=C9C=C8
N-(4-naphtho[2,1-b][1]benzothiol-3-ylphenyl)-N-(3-phenylphenyl)naphthalen-2-amine
N-(naphthalen-2-yl)-N-(4-{11-thiatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-1(10),2,4,6,8,12,14,16-octaen-5-yl}phenyl)-[1,1'-biphenyl]-3-amine
null
null
null
InChI=1S/C21H25N7O4/c1-5-13(12-9-7-6-8-10-12)24-15-14(19(30)26-28(4)21(15)32)25-18-17(29)16(22-11-23-18)20(31)27(2)3/h6-11,13,24,29H,5H2,1-4H3,(H,26,30)(H,22,23,25)/t13-/m1/s1
ANSUFUCEKXSOJD-CYBMUJFWSA-N
CC[C@@H](NC1=C(NC2=NC=NC(C(=O)N(C)C)=C2O)C(=O)NN(C)C1=O)C1=CC=CC=C1
C21H25N7O4
CCC(C1=CC=CC=C1)NC2=C(C(=O)NN(C2=O)C)NC3=NC=NC(=C3O)C(=O)N(C)C
5-hydroxy-N,N-dimethyl-6-[[2-methyl-3,6-dioxo-4-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-5-yl]amino]pyrimidine-4-carboxamide
5-hydroxy-N,N-dimethyl-6-[(1-methyl-3,6-dioxo-5-{[(1R)-1-phenylpropyl]amino}-1,2,3,6-tetrahydropyridazin-4-yl)amino]pyrimidine-4-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001321","CHEMONTID:0002811","CHEMONTID:0004817","CHEMONTID:0002458","CHEMONTID:0000208","CHEMONTID:0001924","CHEMONTID:0001262","CHEMONTID:0003899","CHEMONTID:0004161","CHEMONTID:0003886","CHEMONTID:0003890","CHEMONTID:0003889","CHEMONTID:0001664","CHEMONTID:000...
null
null
InChI=1S/3C12H8N2.C3H4O4.ClH.Cl.2Mn.2H2O/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4-2(5)1-3(6)7;;;;;;/h3*1-8H;1H2,(H,4,5)(H,6,7);1H;;;;2*1H2/q;;;;;-1;2*+2;;/p-3
ANSVDENSYLAPOH-UHFFFAOYSA-K
[Cl-].[OH2][Mn++]123([OH2])[O-]C(=O)CC([O-]1)=[O][Mn++]145([Cl-])[N]6=CC=CC7=C6C6=C(C=CC=[N]16)C=C7.C1=CC6=C(C7=C(C=CC=[N]27)C=C6)[N]3=C1.C1=CC2=C(C3=C(C=CC=[N]43)C=C2)[N]5=C1
C39H30Cl2Mn2N6O6
null
null
null
null
null
null
InChI=1S/C31H28N2O8S2/c1-16(34)26-24-15-21(28(31(37)38)33(24)30(26)36)17-12-23-27(25(13-17)42(3)39)22-14-19(7-8-20(22)29(23)35)43(40,41)11-9-18-6-4-5-10-32(18)2/h4-8,10,12-14,16,24,26,34H,9,11,15H2,1-3H3/t16-,24-,26-,42?/m1/s1
ANSVDKUFAAMGGP-JHNJWKMISA-N
[H][C@]12CC(=C(N1C(=O)[C@]2([H])[C@@H](C)O)C([O-])=O)C1=CC(=C2C(=C1)C(=O)C1=CC=C(C=C21)[S](=O)(=O)CCC1=CC=CC=[N+]1C)[S](C)=O
C31H28N2O8S2
[H]C12CC(=C(N1C(=O)C2([H])C(C)O)C([O-])=O)C1=CC(=C2C(=C1)C(=O)C1=CC=C(C=C21)S(=O)(=O)CCC1=CC=CC=[N+]1C)S(C)=O
null
2-[2-({7-[(5R,6S)-2-carboxylato-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]-5-methanesulfinyl-9-oxo-9H-fluoren-3-yl}sulfonyl)ethyl]-1-methylpyridin-1-ium
null
null
null
InChI=1S/C23H24N6O3/c1-5-16-9-11-17(12-10-16)19-13-15(2)22(25-24-19)32-14-18-20(7-6-8-21(18)31-4)29-23(30)28(3)26-27-29/h6-13H,5,14H2,1-4H3
ANSWMSNVVXHFPZ-UHFFFAOYSA-N
CCC1=CC=C(C=C1)C1=CC(C)=C(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)N=N1
C23H24N6O3
null
null
1-[2-({[6-(4-ethylphenyl)-4-methylpyridazin-3-yl]oxy}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H20N2/c1-3-22-13-15(16-8-5-7-11-20(16)22)12-18-14(2)21-19-10-6-4-9-17(18)19/h4-11,13,21H,3,12H2,1-2H3
ANSXFUHEFJEDHC-UHFFFAOYSA-N
CCN1C=C(CC2=C(C)NC3=CC=CC=C23)C2=CC=CC=C12
C20H20N2
null
null
1-ethyl-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-indole
null
null
null
InChI=1S/C23H25N7O6/c1-5-7-15-8-6-9-18(29-23(31)27(2)25-26-29)17(15)14-36-19-11-10-16(12-20(19)34-3)28-13-21(35-4)24-22(28)30(32)33/h6,8-13H,5,7,14H2,1-4H3
ANSYGOGOABSQBK-UHFFFAOYSA-N
CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(OC)C=C(C=C1)N1C=C(OC)N=C1[N](=O)=O
C23H25N7O6
null
null
1-(2-{[2-methoxy-4-(4-methoxy-2-nitro-1H-imidazol-1-yl)phenoxy]methyl}-3-propylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H9ClN4O/c15-9-4-5-16-12(8-9)14(20)19-11-3-1-2-10-13(11)18-7-6-17-10/h1-8H,(H,19,20)
ANTATLPNNXAVCS-UHFFFAOYSA-N
C1=CC2=NC=CN=C2C(=C1)NC(=O)C3=NC=CC(=C3)Cl
C14H9ClN4O
C1=CC2=NC=CN=C2C(=C1)NC(=O)C3=NC=CC(=C3)Cl
4-chloro-N-quinoxalin-5-ylpyridine-2-carboxamide
4-chloro-N-(quinoxalin-5-yl)pyridine-2-carboxamide
null
null
null
InChI=1S/C19H19F3N6O4S2/c1-3-32-25-9-11-8-24-18-27-15(17(28(18)10-11)34(30,31)4-2)26-16(29)12-6-5-7-13(14(12)23)33-19(20,21)22/h5-10H,3-4,23H2,1-2H3,(H,26,29)
ANTBJIPNQKCDGZ-UHFFFAOYSA-N
CCON=CC1=CN2C(=NC(NC(=O)C3=C(N)C(SC(F)(F)F)=CC=C3)=C2[S](=O)(=O)CC)N=C1
C19H19F3N6O4S2
null
null
2-amino-N-[3-(ethanesulfonyl)-6-[(ethoxyimino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-3-[(trifluoromethyl)sulfanyl]benzamide
null
null
null
InChI=1S/C11H19NO3/c1-10(2,3)15-9(13)12-6-11(7-12)4-5-14-8-11/h4-8H2,1-3H3
ANTBQMDLXANAQQ-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CC2(C1)CCOC2
C11H19NO3
CC(C)(C)OC(=O)N1CC2(C1)CCOC2
tert-butyl 6-oxa-2-azaspiro[3.4]octane-2-carboxylate
tert-butyl 6-oxa-2-azaspiro[3.4]octane-2-carboxylate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001967","CHEMONTID:0001162","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Azetidinecarboxylic acid","Carbamic acid ester","Oxolane","Oxacycle","Azacyc...
{"us":2}
null
InChI=1S/C17H16O5/c1-10-8-14(21-16(10)19)20-9-12-15(18)11-6-4-5-7-13(11)22-17(12,2)3/h4-9,14H,1-3H3
ANTGLRGYBBOQPN-UHFFFAOYSA-N
CC1=CC(OC=C2C(=O)C3=CC=CC=C3OC2(C)C)OC1=O
C17H16O5
null
null
2,2-dimethyl-3-{[(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)oxy]methylidene}-3,4-dihydro-2H-1-benzopyran-4-one
null
null
null
InChI=1S/C19H13ClFN3O2S/c20-19-22-11-12(27-19)8-10-24-15-7-3-4-9-23(15)17(25)16(18(24)26)13-5-1-2-6-14(13)21/h1-7,9,11H,8,10H2
ANTKZEQXLRGNII-UHFFFAOYSA-N
FC1=C(C=CC=C1)[C-]1C(=O)N2C=CC=CC2=[N+](CCC2=CN=C(Cl)S2)C1=O
C19H13ClFN3O2S
null
null
1-[2-(2-chloro-1,3-thiazol-5-yl)ethyl]-3-(2-fluorophenyl)-2,4-dioxo-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C16H14F2N2O5/c1-22-4-5-23-12-8-24-15(21)13-10(18)2-3-11(14(12)13)25-16-19-6-9(17)7-20-16/h2-3,6-7,12H,4-5,8H2,1H3
ANTLHYKIFRYBKS-UHFFFAOYSA-N
COCCOC1COC(=O)C2=C(F)C=CC(OC3=NC=C(F)C=N3)=C12
C16H14F2N2O5
null
null
8-fluoro-5-[(5-fluoropyrimidin-2-yl)oxy]-4-(2-methoxyethoxy)-3,4-dihydro-1H-2-benzopyran-1-one
null
null
null
InChI=1S/C15H12ClN5O3/c1-21-7-11(20-15(21)23-2)13-12(3-9(8-22)4-17-13)24-14-18-5-10(16)6-19-14/h3-8H,1-2H3
ANTLVPAJIXWWQJ-UHFFFAOYSA-N
COC1=NC(=CN1C)C1=C(OC2=NC=C(Cl)C=N2)C=C(C=O)C=N1
C15H12ClN5O3
null
null
5-[(5-chloropyrimidin-2-yl)oxy]-6-(2-methoxy-1-methyl-1H-imidazol-4-yl)pyridine-3-carbaldehyde
null
null
null
InChI=1S/C19H32F2N2O3/c1-19(2,3)15-22-23-17(24)14-26-18(25)13-11-9-7-5-4-6-8-10-12-16(20)21/h12,15H,4-11,13-14H2,1-3H3,(H,23,24)/b22-15+
ANTPGKXMAAJVKU-PXLXIMEGSA-N
CC(C)(C)\C=N\NC(=O)COC(=O)CCCCCCCCCC=C(F)F
C19H32F2N2O3
null
null
{N'-[(1E)-2,2-dimethylpropylidene]hydrazinecarbonyl}methyl 12,12-difluorododec-11-enoate
null
null
null
InChI=1S/C20H20N4O7/c1-23-18(26)13(19(27)24(2)20(23)28)10-22-17(25)12(9-21)6-11-7-14(29-3)16(31-5)15(8-11)30-4/h6-8,10H,1-5H3,(H,22,25)
ANTQGYAZLSJDBD-UHFFFAOYSA-N
COC1=CC(C=C(C#N)C(=O)NC=C2C(=O)N(C)C(=O)N(C)C2=O)=CC(OC)=C1OC
C20H20N4O7
null
null
2-cyano-N-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
null
null
null
InChI=1S/C12H18O3/c1-10(13)15-12-9-7-5-3-2-4-6-8-11(12)14/h2-3,12H,4-9H2,1H3/b3-2-
ANTRVBKXMDMJKH-IHWYPQMZSA-N
CC(=O)OC1CCC\C=C/CCCC1=O
C12H18O3
null
null
(5Z)-10-oxocyclodec-5-en-1-yl acetate
null
null
null
InChI=1S/C23H30N2O10/c1-32-18(26)7-5-12-15(10-21(29)35-4)23(31)24-16(12)11-17-14(9-20(28)34-3)13(22(30)25-17)6-8-19(27)33-2/h16-17H,5-11H2,1-4H3,(H,24,31)(H,25,30)
ANTSWSSOZSUPHN-UHFFFAOYSA-N
COC(=O)CCC1=C(CC(=O)OC)C(=O)NC1CC1NC(=O)C(CCC(=O)OC)=C1CC(=O)OC
C23H30N2O10
null
null
methyl 3-[4-(2-methoxy-2-oxoethyl)-2-{[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-5-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoate
null
null
null
InChI=1S/C18H18O2/c1-2-20-17-10-8-15(9-11-17)18(12-16(19)13-18)14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3
ANTVNKPMESPKQR-UHFFFAOYSA-N
CCOC1=CC=C(C=C1)C1(CC(=O)C1)C1=CC=CC=C1
C18H18O2
null
null
3-(4-ethoxyphenyl)-3-phenylcyclobutan-1-one
null
null
null
InChI=1S/C20H16BrClF2N6O2S/c1-28-19(24)17(18(22)25-28)10-7-13(23)16(8-12(10)21)33-9-11-14(5-4-6-15(11)32-3)30-20(31)29(2)26-27-30/h4-8H,9H2,1-3H3
ANTYRWXIZHBJMM-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1CSC1=C(F)C=C(C2=C(F)N(C)N=C2Cl)C(Br)=C1
C20H16BrClF2N6O2S
null
null
1-[2-({[5-bromo-4-(3-chloro-5-fluoro-1-methyl-1H-pyrazol-4-yl)-2-fluorophenyl]sulfanyl}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H15BrCl2F3N3O4/c1-10(30)29(27-18(31)32-2)17-5-11(3-4-15(17)21)16-9-19(33-28-16,20(24,25)26)12-6-13(22)8-14(23)7-12/h3-8H,9H2,1-2H3,(H,27,31)
ANUCZPYCUWUZQN-UHFFFAOYSA-N
COC(=O)NN(C(C)=O)C1=C(Br)C=CC(=C1)C1=NOC(C1)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F
C20H15BrCl2F3N3O4
null
null
N-{2-bromo-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl}-N'-(methoxycarbonyl)acetohydrazide
null
null
null
InChI=1S/C28H26N16O/c29-28-35-26(36-37-28)17-3-1-6-19(11-17)44-25-24(21(38-44)14-41-16-34-39-40-41)33-15-43(27(25)45)22-8-7-20(12-32-22)42-10-9-30-23(42)13-31-18-4-2-5-18/h1,3,6-12,15-16,18,31H,2,4-5,13-14H2,(H3,29,35,36,37)
ANUFZSNXWSWCNM-UHFFFAOYSA-N
NC1=NN=C(N1)C1=CC=CC(=C1)N1N=C(CN2C=NN=N2)C2=C1C(=O)N(C=N2)C1=CC=C(C=N1)N1C=CN=C1CNC1CCC1
C28H26N16O
null
null
1-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-6-(5-{2-[(cyclobutylamino)methyl]-1H-imidazol-1-yl}pyridin-2-yl)-3-[(1H-1,2,3,4-tetrazol-1-yl)methyl]-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
null
null
null
InChI=1S/C23H19F7N4O5S2/c1-41(36,37)34-9-12(10-38-34)32-20(35)14-8-31-18(13-4-5-40-19(13)14)17-7-21(39-33-17,23(28,29)30)11-2-3-16(24)15(6-11)22(25,26)27/h2-3,6,8,12H,4-5,7,9-10H2,1H3,(H,32,35)
ANUGBAAXYPKPTP-UHFFFAOYSA-N
C[S](=O)(=O)N1CC(CO1)NC(=O)C1=C2SCCC2=C(N=C1)C1=NOC(C1)(C1=CC(=C(F)C=C1)C(F)(F)F)C(F)(F)F
C23H19F7N4O5S2
null
null
4-{5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl}-N-(2-methanesulfonyl-1,2-oxazolidin-4-yl)-2H,3H-thieno[3,2-c]pyridine-7-carboxamide
null
null
null
InChI=1S/C21H16F2N2O4/c1-28-20(26)21(27)29-8-7-16(14-4-2-3-13(9-14)11-24)18(12-25)17-6-5-15(22)10-19(17)23/h2-6,9-10,16,18H,7-8H2,1H3/t16-,18+/m1/s1
ANUHBGPRFTXELM-AEFFLSMTSA-N
COC(=O)C(=O)OCC[C@@H]([C@H](C#N)C1=C(F)C=C(F)C=C1)C1=CC(=CC=C1)C#N
C21H16F2N2O4
null
null
3-[(1S,2S)-1-cyano-1-(2,4-difluorophenyl)-4-[(2-methoxy-2-oxoacetyl)oxy]butan-2-yl]benzonitrile
null
null
null
InChI=1S/C17H21F3N2O3.ClH/c1-21(2)9-14-11(7-16(23)25-5)10-6-15(24-4)12(17(18,19)20)8-13(10)22(14)3;/h6,8H,7,9H2,1-5H3;1H
ANULURSWSFATIJ-UHFFFAOYSA-N
CN1C2=CC(=C(C=C2C(=C1CN(C)C)CC(=O)OC)OC)C(F)(F)F.Cl
C17H22ClF3N2O3
CN1C2=CC(=C(C=C2C(=C1CN(C)C)CC(=O)OC)OC)C(F)(F)F.Cl
methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-6-(trifluoromethyl)indol-3-yl]acetate;hydrochloride
methyl 2-{2-[(dimethylamino)methyl]-5-methoxy-1-methyl-6-(trifluoromethyl)-1H-indol-3-yl}acetate hydrochloride
null
null
null
InChI=1S/C20H21N5O4/c1-20(2)28-14-12-9-24(8-11-6-4-3-5-7-11)19-23-13-16(21-10-22-17(13)26)25(19)18(27-12)15(14)29-20/h3-7,10,12,14-15,18H,8-9H2,1-2H3,(H,21,22,26)
ANUYFYOLWNFKGA-UHFFFAOYSA-N
CC1(C)OC2C3CN(CC4=CC=CC=C4)C4=NC5=C(NC=NC5=O)N4C(O3)C2O1
C20H21N5O4
CC1(C)OC2C3CN(CC4=CC=CC=C4)C4=NC5=C(NC=NC5=O)N4C(O3)C2O1
null
11-benzyl-16,16-dimethyl-15,17,19-trioxa-2,4,6,9,11-pentaazapentacyclo[11.5.1.0²,¹⁰.0³,⁸.0¹⁴,¹⁸]nonadeca-3(8),5,9-trien-7-one
null
null
null
InChI=1S/C29H48N2O2/c1-6-10-18-23(5)19-16-14-12-11-13-15-17-20-25-27(9-4)31-26(8-3)24(7-2)29(25)33-28(32)21-22-30/h23H,6-21H2,1-5H3
ANUZIIYFXVFZAF-UHFFFAOYSA-N
CCCCC(C)CCCCCCCCCC1=C(CC)N=C(CC)C(CC)=C1OC(=O)CC#N
C29H48N2O2
null
null
2,3,6-triethyl-5-(10-methyltetradecyl)pyridin-4-yl 2-cyanoacetate
null
null
null
InChI=1S/C23H24ClN5O/c1-4-28-22-10-9-17(16(3)27-30-5-2)13-21(22)26-23(28)15-20-11-12-25-29(20)19-8-6-7-18(24)14-19/h6-14H,4-5,15H2,1-3H3/b27-16+
ANUZOTJRTGRRHJ-JVWAILMASA-N
CCO\N=C(/C)C1=CC=C2N(CC)C(CC3=CC=NN3C3=CC(Cl)=CC=C3)=NC2=C1
C23H24ClN5O
CCON=C(C)C1=CC=C2N(CC)C(CC3=CC=NN3C3=CC(Cl)=CC=C3)=NC2=C1
(E)-1-[2-[[2-(3-chlorophenyl)pyrazol-3-yl]methyl]-1-ethylbenzimidazol-5-yl]-N-ethoxyethanimine
(E)-[1-(2-{[1-(3-chlorophenyl)-1H-pyrazol-5-yl]methyl}-1-ethyl-1H-1,3-benzodiazol-5-yl)ethylidene](ethoxy)amine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000294","CHEMONTID:0001099","CHEMONTID:0002311","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0004150"],"substituents":["Phenylpyrazole","Benzimidazole","Chlorobenzene","Haloben...
{"us":4}
null
InChI=1S/C31H32N8O2S/c1-2-26-35-27(19-7-5-8-20(16-19)29-36-31(32)38-37-29)28(42-26)30(41)34-22-10-11-25(33-17-22)24-9-4-3-6-21(24)18-39-14-12-23(40)13-15-39/h3-11,16-17,23,40H,2,12-15,18H2,1H3,(H,34,41)(H3,32,36,37,38)
ANVBQLYVISQPTN-UHFFFAOYSA-N
CCC1=NC(=C(S1)C(=O)NC1=CN=C(C=C1)C1=C(CN2CCC(O)CC2)C=CC=C1)C1=CC(=CC=C1)C1=NN=C(N)N1
C31H32N8O2S
null
null
4-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-2-ethyl-N-(6-{2-[(4-hydroxypiperidin-1-yl)methyl]phenyl}pyridin-3-yl)-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C23H29FN6O/c1-15(2)21(13-27-16(3)14-31)29-22-11-17(7-9-25-22)20-8-10-26-23(30-20)28-19-6-4-5-18(24)12-19/h4-12,15-16,21,27,31H,13-14H2,1-3H3,(H,25,29)(H,26,28,30)
ANVBUOMJJHRVIV-UHFFFAOYSA-N
CC(C)C(CNC(C)CO)NC1=CC(=CC=N1)C1=NC(NC2=CC(F)=CC=C2)=NC=C1
C23H29FN6O
null
null
2-({2-[(4-{2-[(3-fluorophenyl)amino]pyrimidin-4-yl}pyridin-2-yl)amino]-3-methylbutyl}amino)propan-1-ol
null
null
null
InChI=1S/C21H20N2O4S3/c1-12-13(2)23-17(14(3)22-12)11-26-19(24)8-9-20(25)27-16-6-4-15(5-7-16)18-10-21(28)30-29-18/h4-7,10H,8-9,11H2,1-3H3
ANVGJCQOGSTDLE-UHFFFAOYSA-N
CC1=NC(C)=C(C)N=C1COC(=O)CCC(=O)OC1=CC=C(C=C1)C1=CC(=S)SS1
C21H20N2O4S3
null
null
4-(3-sulfanylidene-3H-1,2-dithiol-5-yl)phenyl 1-(3,5,6-trimethylpyrazin-2-yl)methyl butanedioate
null
null
null
InChI=1S/C28H40O12/c1-8-9-21(32)39-17-13-19(37-15(3)29)25(5)11-10-18(31)26(6,34)22(25)23(38-16(4)30)28(36)20(12-14(17)2)40-24(33)27(28,7)35/h10-12,17-20,22-23,31,34-36H,8-9,13H2,1-7H3/b14-12-/t17-,18-,19+,20+,22-,23+,25-,26-,27-,28+/m1/s1
ANVGZIIDULGYNS-RSLOIVMNSA-N
[H][C@@]12OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(C)=O)[C@@]1([H])[C@](C)(O)[C@H](O)C=C[C@]1(C)[C@H](C[C@@H](OC(=O)CCC)\C(C)=C/2)OC(C)=O
C28H40O12
[H]C12OC(=O)C(C)(O)C1(O)C(OC(C)=O)C1([H])C(C)(O)C(O)C=CC1(C)C(CC(OC(=O)CCC)C(C)=C2)OC(C)=O
null
(1S,2S,3S,4S,7S,8Z,10R,12S,13S,16R,17S)-2,12-bis(acetyloxy)-3,4,16,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,14-dien-10-yl butanoate
{"alternativeParents":["CHEMONTID:0002890","CHEMONTID:0002966","CHEMONTID:0000324","CHEMONTID:0001245","CHEMONTID:0002648","CHEMONTID:0001670","CHEMONTID:0001661","CHEMONTID:0001238","CHEMONTID:0002286","CHEMONTID:0004140","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001538","...
null
null
InChI=1S/C20H23N3O9/c1-11-8-22(19(26)21-18(11)25)17-7-15(16(9-24)31-17)32-20(27)30-10-12(2)13-5-3-4-6-14(13)23(28)29/h3-6,8,12,15-17,24H,7,9-10H2,1-2H3,(H,21,25,26)/t12?,15-,16+,17+/m0/s1
ANVKJBSWPJROCX-GUPZPADCSA-N
CC(COC(=O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=C(C)C(=O)NC1=O)C1=C(C=CC=C1)[N](=O)=O
C20H23N3O9
CC(COC(=O)OC1CC(OC1CO)N1C=C(C)C(=O)NC1=O)C1=C(C=CC=C1)N(=O)=O
[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(2-nitrophenyl)propyl carbonate
(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl 2-(2-nitrophenyl)propyl carbonate
{"alternativeParents":["CHEMONTID:0000036","CHEMONTID:0004612","CHEMONTID:0000291","CHEMONTID:0001611","CHEMONTID:0002202","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001967","CHEMONTID:0000160","CHEMONTID:0000517","CHEMONTID:0001508","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0004140","CHEMONTID:000027...
{"jp":1,"no":1,"us":3,"wo":1}
null
InChI=1S/C22H37BN2O4Si/c1-16(26-6)20-24-18-11-10-17(23-28-21(2,3)22(4,5)29-23)14-19(18)25(20)15-27-12-13-30(7,8)9/h10-11,14,16H,12-13,15H2,1-9H3/t16-/m1/s1
ANVKLKAXOFTEAR-MRXNPFEDSA-N
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)N=C(N3COCC[Si](C)(C)C)[C@@H](C)OC
C22H37BN2O4Si
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)N=C(N3COCC[Si](C)(C)C)C(C)OC
2-[[2-[(1R)-1-methoxyethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane
2-[(1R)-1-methoxyethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-1,3-benzodiazole
null
null
null
InChI=1S/C20H16Cl4N2O5/c1-28-8-29-9-30-10-31-13-6-14(21)17(15(22)7-13)18-16(19(23)25-26-20(18)24)11-2-4-12(27)5-3-11/h2-7,27H,8-10H2,1H3
ANVLMKOYYAYFCJ-UHFFFAOYSA-N
COCOCOCOC1=CC(Cl)=C(C(Cl)=C1)C1=C(Cl)N=NC(Cl)=C1C1=CC=C(O)C=C1
C20H16Cl4N2O5
COCOCOCOC1=CC(Cl)=C(C(Cl)=C1)C1=C(Cl)N=NC(Cl)=C1C1=CC=C(O)C=C1
null
4-[3,6-dichloro-5-(2,6-dichloro-4-{[(methoxymethoxy)methoxy]methoxy}phenyl)pyridazin-4-yl]phenol
null
null
null
InChI=1S/C20H15F5N6OS/c1-29-16(6-7-26-29)11-8-13(20(23,24)25)18(9-15(11)22)33-10-12-14(21)4-3-5-17(12)31-19(32)30(2)27-28-31/h3-9H,10H2,1-2H3
ANVLPCUFDLRGPN-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(C=C(C3=CC=NN3C)C(F)=C2)C(F)(F)F)C(F)=CC=C1
C20H15F5N6OS
null
null
1-[3-fluoro-2-({[5-fluoro-4-(1-methyl-1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfanyl}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H23FN4O/c1-15-5-6-20(22)21(11-15)26-14-18(23-24-26)13-25-9-7-16(8-10-25)17-3-2-4-19(27)12-17/h2-6,11-12,14,16,27H,7-10,13H2,1H3
ANVOZJAITODDSI-UHFFFAOYSA-N
CC1=CC(N2C=C(CN3CCC(CC3)C3=CC(O)=CC=C3)N=N2)=C(F)C=C1
C21H23FN4O
CC1=CC(=C(C=C1)F)N2C=C(N=N2)CN3CCC(CC3)C4=CC(=CC=C4)O
3-[1-[[1-(2-fluoro-5-methylphenyl)triazol-4-yl]methyl]piperidin-4-yl]phenol
3-(1-{[1-(2-fluoro-5-methylphenyl)-1H-1,2,3-triazol-4-yl]methyl}piperidin-4-yl)phenol
null
null
null
InChI=1S/C11H16O2.2ClH.Pt/c1-7(12)13-9-6-10(2,3)8-5-11(8,9)4;;;/h4,8-9H,5-6H2,1-3H3;2*1H;/q;;;+2/p-2
ANVQUPKBPOYFEL-UHFFFAOYSA-L
CC(=O)OC1CC(C2C1(C2)[CH])(C)C.[Cl-].[Cl-].[Pt+2]
C11H16Cl2O2Pt
CC(=O)OC1CC(C2C1(C2)[CH])(C)C.[Cl-].[Cl-].[Pt+2]
null
{[2-(acetyloxy)-4,4-dimethylbicyclo[3.1.0]hexan-1-yl]methylidene}dichloroplatinum
null
null
null
InChI=1S/C22H34Si2/c1-7-23(5,18-19(3)4)21-16-12-13-17-22(21)24(6,8-2)20-14-10-9-11-15-20/h9-17,19H,7-8,18H2,1-6H3/t23-,24-/m1/s1
ANVUFNVOGCCOAF-DNQXCXABSA-N
CC[Si@](C)(CC(C)C)C1=CC=CC=C1[Si@](C)(CC)C2=CC=CC=C2
C22H34Si2
CC[Si](C)(CC(C)C)C1=CC=CC=C1[Si](C)(CC)C2=CC=CC=C2
ethyl-[2-[ethyl-methyl-(2-methylpropyl)silyl]phenyl]-methyl-phenylsilane
(R)-ethyl({2-[(R)-ethyl(methyl)phenylsilyl]phenyl})methyl(2-methylpropyl)silane
{"alternativeParents":["CHEMONTID:0002279","CHEMONTID:0003998","CHEMONTID:0004150","CHEMONTID:0003195"],"directParent":"CHEMONTID:0003196","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0003194","substituents":["Alkylarylsilane","Benze...
null
null
InChI=1S/C29H30FN3O4S/c30-22-6-1-4-19(17-22)16-20-5-2-14-33(18-20)28(35)27-24(12-13-26(34)37-27)32-29(36)31-23-10-8-21(9-11-23)25-7-3-15-38-25/h1,3-4,6-11,15,17,20,24,27H,2,5,12-14,16,18H2,(H2,31,32,36)
ANVUNMPXBQSVAU-UHFFFAOYSA-N
FC1=CC=CC(CC2CCCN(C2)C(=O)C2OC(=O)CCC2NC(=O)NC2=CC=C(C=C2)C2=CC=CS2)=C1
C29H30FN3O4S
null
null
3-(2-{3-[(3-fluorophenyl)methyl]piperidine-1-carbonyl}-6-oxooxan-3-yl)-1-[4-(thiophen-2-yl)phenyl]urea
null
null
null
InChI=1S/C15H14BrN3/c1-3-12-14(16)19-9-13(11-7-5-4-6-8-11)17-10(2)15(19)18-12/h4-9H,3H2,1-2H3
ANVXNIFQMWKJQQ-UHFFFAOYSA-N
CCC1=C(N2C=C(N=C(C2=N1)C)C3=CC=CC=C3)Br
C15H14BrN3
CCC1=C(N2C=C(N=C(C2=N1)C)C3=CC=CC=C3)Br
3-bromo-2-ethyl-8-methyl-6-phenylimidazo[1,2-a]pyrazine
3-bromo-2-ethyl-8-methyl-6-phenylimidazo[1,2-a]pyrazine
null
null
null
InChI=1S/C23H26ClNO3S/c1-5-6-13-28-20-10-8-17(14-21(20)27-3)11-12-25-23(26)22(29-4)18-9-7-16(2)19(24)15-18/h7-10,14-15,22H,11-13H2,1-4H3,(H,25,26)
ANWDOVDIRNJZNK-UHFFFAOYSA-N
COC1=C(OCC#CC)C=CC(CCNC(=O)C(SC)C2=CC(Cl)=C(C)C=C2)=C1
C23H26ClNO3S
null
null
N-{2-[4-(but-2-yn-1-yloxy)-3-methoxyphenyl]ethyl}-2-(3-chloro-4-methylphenyl)-2-(methylsulfanyl)acetamide
null
null
null
InChI=1S/C23H22FN7O/c24-18-5-6-20-17(11-18)12-21(29-20)23-28-19(15-32-23)14-26-22-7-4-16(13-25-22)3-1-2-9-31-10-8-27-30-31/h4-8,10-13,15,29H,1-3,9,14H2,(H,25,26)
ANWFNYUXHGPAOP-UHFFFAOYSA-N
C1=CC2=C(C=C1F)C=C(N2)C3=NC(=CO3)CNC4=NC=C(C=C4)CCCCN5C=CN=N5
C23H22FN7O
C1=CC2=C(C=C1F)C=C(N2)C3=NC(=CO3)CNC4=NC=C(C=C4)CCCCN5C=CN=N5
N-[[2-(5-fluoro-1H-indol-2-yl)-1,3-oxazol-4-yl]methyl]-5-[4-(triazol-1-yl)butyl]pyridin-2-amine
N-{[2-(5-fluoro-1H-indol-2-yl)-1,3-oxazol-4-yl]methyl}-5-[4-(1H-1,2,3-triazol-1-yl)butyl]pyridin-2-amine
null
{"ca":1,"cn":1,"ep":1,"jp":1,"tw":1,"us":2,"wo":1}
null
InChI=1S/C12H11ClF3N3OS/c13-6-1-2-7-8(5-6)19-11(18-7)9(10(17)20)21-4-3-12(14,15)16/h1-2,5,9H,3-4H2,(H2,17,20)(H,18,19)
ANWFUPOPEWDRKM-UHFFFAOYSA-N
NC(=O)C(SCCC(F)(F)F)C1=NC2=CC(Cl)=CC=C2N1
C12H11ClF3N3OS
null
null
2-(5-chloro-1H-1,3-benzodiazol-2-yl)-2-[(3,3,3-trifluoropropyl)sulfanyl]acetamide
null
null
null
InChI=1S/C22H19ClF5N7O3S/c1-4-39-20-16(18(24)25)17(33(2)30-20)11-8-9-15(29-19(11)38-22(26,27)28)37-10-12-13(23)6-5-7-14(12)35-21(36)34(3)31-32-35/h5-9,18H,4,10H2,1-3H3
ANWHUTXIPHKYJJ-UHFFFAOYSA-N
CCSC1=NN(C)C(=C1C(F)F)C1=C(OC(F)(F)F)N=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=C1
C22H19ClF5N7O3S
null
null
1-{3-chloro-2-[({5-[4-(difluoromethyl)-3-(ethylsulfanyl)-1-methyl-1H-pyrazol-5-yl]-6-(trifluoromethoxy)pyridin-2-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C8H16.Cl2/c1-4-7-8(5-2)6-3;1-2/h7H,4-6H2,1-3H3;
ANWOWGVSDPWPBX-UHFFFAOYSA-N
ClCl.CCC=C(CC)CC
C8H16Cl2
null
null
3-ethylhex-3-ene; dichlorine
null
null
null
InChI=1S/C20H14F7N7O2S/c1-10-28-17(19(22,23)24)29-33(10)11-6-7-15(13(21)8-11)36-9-12-14(34-18(35)32(2)30-31-34)4-3-5-16(12)37-20(25,26)27/h3-8H,9H2,1-2H3
ANWUBBVFOSTQIQ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(F)C=C(C=C2)N2N=C(N=C2C)C(F)(F)F)C(SC(F)(F)F)=CC=C1
C20H14F7N7O2S
null
null
1-[2-({2-fluoro-4-[5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl]phenoxy}methyl)-3-[(trifluoromethyl)sulfanyl]phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H27OPS3/c1-4-17-10-11-18-15(16,14-12(2)3)13-8-6-5-7-9-13/h12-13H,4-11H2,1-3H3
ANWXSUBMBSJTOE-UHFFFAOYSA-N
CCSCCS[P](=S)(OC(C)C)C1CCCCC1
C13H27OPS3
null
null
propan-2-yl cyclohexyl({[2-(ethylsulfanyl)ethyl]sulfanyl})sulfanylidenephosphinite
null
null
null
InChI=1S/C4H7O3S/c1-7-4(5)2-3-8-6/h2-3H2,1H3
ANWYPWGRXHKVDO-UHFFFAOYSA-N
COC(=O)CC[S]=O
C4H7O3S
null
null
3-methoxy-3-oxopropanesulfinyl
null
null
null
InChI=1S/2C21H28N2O.C2H2O4/c2*1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4;3-1(4)2(5)6/h2*7-14H,5-6,15-16H2,1-4H3;(H,3,4)(H,5,6)
ANXIMPLQSDZOQK-UHFFFAOYSA-N
CC[N+](CC)(CC(=O)NC1=C(C)C=CC=C1C)CC1=CC=CC=C1.CC[N+](CC)(CC(=O)NC1=C(C)C=CC=C1C)CC1=CC=CC=C1.[O-]C(=O)C([O-])=O
C44H58N4O6
null
null
bis(benzyl({[(2,6-dimethylphenyl)carbamoyl]methyl})diethylazanium) oxalate
null
null
null
InChI=1S/C16H9BrCl3F2N3/c1-25-16(23-14-10(17)5-8(21)6-11(14)19)13(15(20)24-25)9-3-2-7(18)4-12(9)22/h2-6,23H,1H3
ANXKIWSFIKAHKX-UHFFFAOYSA-N
CN1N=C(Cl)C(=C1NC1=C(Br)C=C(F)C=C1Cl)C1=C(F)C=C(Cl)C=C1
C16H9BrCl3F2N3
CN1N=C(Cl)C(=C1NC1=C(Br)C=C(F)C=C1Cl)C1=C(F)C=C(Cl)C=C1
null
N-(2-bromo-6-chloro-4-fluorophenyl)-3-chloro-4-(4-chloro-2-fluorophenyl)-1-methyl-1H-pyrazol-5-amine
null
null
null
InChI=1S/C64H42N2O/c1-4-13-43(14-5-1)45-23-30-50(31-24-45)65(51-32-25-46(26-33-51)44-15-6-2-7-16-44)52-19-12-20-53(42-52)66(49-17-8-3-9-18-49)54-34-37-55-48(41-54)28-36-57-56(55)38-39-59-58(57)35-27-47-29-40-62-64(63(47)59)60-21-10-11-22-61(60)67-62/h1-42H
ANXLFNBTDBLLFP-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=C3C(C=CC4=C5C=CC6=CC(=CC=C6C5=CC=C34)N(C3=CC=CC=C3)C3=CC(=CC=C3)N(C3=CC=C(C=C3)C3=CC=CC=C3)C3=CC=C(C=C3)C3=CC=CC=C3)=CC=C12
C64H42N2O
O1C2=CC=CC=C2C2=C3C(C=CC4=C5C=CC6=CC(=CC=C6C5=CC=C34)N(C3=CC=CC=C3)C3=CC(=CC=C3)N(C3=CC=C(C=C3)C3=CC=CC=C3)C3=CC=C(C=C3)C3=CC=CC=C3)=CC=C12
null
N1,N1-bis({[1,1'-biphenyl]-4-yl})-N3-{10-oxaheptacyclo[15.12.0.0²,¹⁴.0³,¹¹.0⁴,⁹.0¹⁸,²⁷.0²¹,²⁶]nonacosa-1(29),2,4,6,8,11,13,15,17,19,21,23,25,27-tetradecaen-23-yl}-N3-phenylbenzene-1,3-diamine
null
null
null
InChI=1S/C22H34O2Si/c1-22(2,3)25(4,5)17-11-9-13-19-12-6-7-14-20(19)18-24-21-15-8-10-16-23-21/h6-7,12,14,21H,8-10,13,15-16,18H2,1-5H3
ANXNIEGVJMMAFB-UHFFFAOYSA-N
CC(C)(C)[Si](C)(C)C#CCCC1=C(COC2CCCCO2)C=CC=C1
C22H34O2Si
null
null
tert-butyldimethyl(4-{2-[(oxan-2-yloxy)methyl]phenyl}but-1-yn-1-yl)silane
null
null
null