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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/C34H36N4O4.Zn/c1-8-20-16(2)25-13-29-23(15-41-6)18(4)24(36-29)12-26-17(3)21(9-10-31(40)42-7)33(37-26)22-11-30(39)32-19(5)27(38-34(22)32)14-28(20)35-25;/h12-14,17,21H,8-11,15H2,1-7H3;/q-2;+2
ACWWRWTYNALHPX-UHFFFAOYSA-N
CCC1=C(C)C2=[N]3C1=CC1=C(C)C4=C5[N-]1[Zn++]31[N-]3C(=CC6=[N]1C(C(CCC(=O)OC)C6C)=C5CC4=O)C(C)=C(COC)C3=C2 |c:2,5,10,13,20,22,35,49,t:8,43,(,10.16,;1.52,10.41,;2.49,9.22,;2.2,7.63,;.87,6.86,;3.64,7.12,;4.85,7.97,;4.01,9.19,;4.78,10.36,;6.15,10.67,;6.71,12.1,;5.97,13.45,;8.31,11.78,;8.17,10.26,;6.99,9.44,;6.66,7.63,;6.33,...
C34H36N4O4Zn
CCC1=C(C)C2=[N]3C1=CC1=C(C)C4=C5[N-]1[Zn++]31[N-]3C(=CC6=[N]1C(C(CCC(=O)OC)C6C)=C5CC4=O)C(C)=C(COC)C3=C2
null
null
null
null
null
InChI=1S/C8H12N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-4H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
ACXAKFRUKGJRSC-ZETCQYMHSA-N
CC(=O)N[C@@H](CCCC#N)C(O)=O
C8H12N2O3
CC(=O)NC(CCCC#N)C(=O)O
(2S)-2-acetamido-5-cyanopentanoic acid
(2S)-5-cyano-2-acetamidopentanoic acid
{"alternativeParents":["CHEMONTID:0003086","CHEMONTID:0000489","CHEMONTID:0003922","CHEMONTID:0001663","CHEMONTID:0000362","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004148","intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060",...
null
null
InChI=1S/C21H14ClF3N6O5S/c1-2-37(35,36)17-5-6-18(30-10-13(9-27-30)31(33)34)28-20(17)29-11-15(22)14(7-19(29)32)16-4-3-12(8-26-16)21(23,24)25/h3-11H,2H2,1H3
ACXASGDUATUPOC-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C(C=C1)N1C=C(C=N1)[N](=O)=O)N1C=C(Cl)C(=CC1=O)C1=CC=C(C=N1)C(F)(F)F
C21H14ClF3N6O5S
null
null
5'-chloro-1'-[3-(ethanesulfonyl)-6-(4-nitro-1H-pyrazol-1-yl)pyridin-2-yl]-5-(trifluoromethyl)-1',2'-dihydro-[2,4'-bipyridin]-2'-one
null
null
null
InChI=1S/C49H30N2O2/c1-3-11-31(12-4-1)37-25-27-44(39-16-8-7-15-38(37)39)51(36-24-28-46-42(30-36)40-17-9-10-18-45(40)52-46)35-23-21-32-19-20-33-22-26-43-48(47(33)41(32)29-35)53-49(50-43)34-13-5-2-6-14-34/h1-30H
ACXFGONKDSNBBC-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC=C(C3=CC=CC=C32)N(C4=CC5=C(C=CC6=C5C7=C(C=C6)N=C(O7)C8=CC=CC=C8)C=C4)C9=CC1=C(C=C9)OC2=CC=CC=C21
C49H30N2O2
C1=CC=C(C=C1)C2=CC=C(C3=CC=CC=C32)N(C4=CC5=C(C=CC6=C5C7=C(C=C6)N=C(O7)C8=CC=CC=C8)C=C4)C9=CC1=C(C=C9)OC2=CC=CC=C21
N-dibenzofuran-2-yl-2-phenyl-N-(4-phenylnaphthalen-1-yl)naphtho[2,1-g][1,3]benzoxazol-10-amine
N-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-2-phenyl-N-(4-phenylnaphthalen-1-yl)phenanthro[3,4-d][1,3]oxazol-10-amine
null
null
null
InChI=1S/C23H30O7/c1-20-5-3-13(24)8-12(20)9-15-23(30-15)18(20)17(26)19(27)21(2)14(4-6-22(21,23)28)11-7-16(25)29-10-11/h7,12-15,17-18,24,26,28H,3-6,8-10H2,1-2H3/t12-,13-,14+,15-,17+,18+,20-,21-,22+,23-/m0/s1
ACXJWHRFZUSCNC-ACKGZQCNSA-N
C[C@]12CC[C@@H](C[C@H]1C[C@H]3[C@@]4([C@@H]2[C@H](C(=O)[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)O3)O
C23H30O7
CC12CCC(CC1CC3C4(C2C(C(=O)C5(C4(CCC5C6=CC(=O)OC6)O)C)O)O3)O
(1R,3S,5S,7S,10S,11S,12R,14R,15R,18R)-7,12,18-trihydroxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-13-one
(1R,3S,5S,7S,10S,11S,12R,14R,15R,18R)-7,12,18-trihydroxy-10,14-dimethyl-15-(5-oxo-2,5-dihydrofuran-3-yl)-2-oxapentacyclo[9.7.0.0¹,³.0⁵,¹⁰.0¹⁴,¹⁸]octadecan-13-one
null
null
null
InChI=1S/C17H16ClF2N5O/c1-9(2)11-4-5-21-13(12-8-22-16(15(19)20)25(12)3)14(11)26-17-23-6-10(18)7-24-17/h4-9,15H,1-3H3
ACXOKGYQJOMQPM-UHFFFAOYSA-N
CC(C)C1=CC=NC(C2=CN=C(C(F)F)N2C)=C1OC1=NC=C(Cl)C=N1
C17H16ClF2N5O
null
null
5-chloro-2-({2-[2-(difluoromethyl)-1-methyl-1H-imidazol-5-yl]-4-(propan-2-yl)pyridin-3-yl}oxy)pyrimidine
null
null
null
InChI=1S/C37H67N9O13S/c1-9-20(6)29(36(57)41-23(10-11-60-8)33(54)43-25(13-19(4)5)34(55)44-26(17-48)37(58)59)45-27(50)15-40-35(56)30(21(7)49)46-28(51)14-39-32(53)24(12-18(2)3)42-31(52)22(38)16-47/h18-26,29-30,47-49H,9-17,38H2,1-8H3,(H,39,53)(H,40,56)(H,41,57)(H,42,52)(H,43,54)(H,44,55)(H,45,50)(H,46,51)(H,58,59)/t20-,21+...
ACXOQPCFOREHGW-OMWDPGMHSA-N
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(O)=O
C37H67N9O13S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-{2-[(2S,3R)-2-{2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-4-methylpentanamido]acetamido}-3-hydroxybutanamido]acetamido}-3-methylpentanamido]-4-(methylsulfanyl)butanamido]-4-methylpentanamido]-3-hydroxypropanoic acid
null
null
null
InChI=1S/C22H30FN5/c1-12(2)17-10-9-16(11-18(17)14-5-4-6-14)19(15-7-8-15)25-22-27-20(13(3)23)26-21(24)28-22/h9-15,19H,4-8H2,1-3H3,(H3,24,25,26,27,28)
ACXPNZRITBPKCO-UHFFFAOYSA-N
CC(C)C1=C(C=C(C=C1)C(NC1=NC(N)=NC(=N1)C(C)F)C1CC1)C1CCC1
C22H30FN5
null
null
N2-{[3-cyclobutyl-4-(propan-2-yl)phenyl](cyclopropyl)methyl}-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine
null
null
null
InChI=1S/C14H12Cl2N4O/c1-18-8-9(7-17-18)20-12(6-13(21)19(20)2)14-10(15)4-3-5-11(14)16/h3-8H,1-2H3
ACXRSNYDJUPTLN-UHFFFAOYSA-N
CN1C=C(C=N1)N1N(C)C(=O)C=C1C1=C(Cl)C=CC=C1Cl
C14H12Cl2N4O
null
null
5-(2,6-dichlorophenyl)-1',2-dimethyl-2,3-dihydro-1'H-[1,4'-bipyrazol]-3-one
null
null
null
InChI=1S/C18H15S.C9H11F9N3O4S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-20-2-4-21(5-3-20)7(12,13)6(10,11)8(14,15)26(22,23)19-27(24,25)9(16,17)18/h1-15H;2-5H2,1H3/q+1;-1
ACXVBKNKCBIHCC-UHFFFAOYSA-N
C1=CC=C(C=C1)[S+](C1=CC=CC=C1)C1=CC=CC=C1.CN1CCN(CC1)C(F)(F)C(F)(F)C(F)(F)[S](=O)(=O)[N-][S](=O)(=O)C(F)(F)F
C27H26F9N3O4S3
null
null
1-{1,1,2,2,3,3-hexafluoro-3-[(trifluoromethanesulfonylazanidyl)sulfonyl]propyl}-4-methylpiperazine; triphenylsulfanium
null
null
null
InChI=1S/C32H40N4O7/c1-5-8-12-36(31-20(9-6-2)15-33-18-34-31)27(37)17-35-16-23(21-13-25(40-4)30-26(14-21)41-19-42-30)28(32(38)39)29(35)24-11-10-22(7-3)43-24/h10-11,13-15,18,23,28-29H,5-9,12,16-17,19H2,1-4H3,(H,38,39)/t23-,28-,29+/m1/s1
ACYAHARHCYSWGG-ZPJFYFFZSA-N
CCCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(CC)O1)C(O)=O)C1=CC(OC)=C2OCOC2=C1)C1=NC=NC=C1CCC
C32H40N4O7
CCCCN(C(=O)CN1CC(C(C1C1=CC=C(CC)O1)C(O)=O)C1=CC(OC)=C2OCOC2=C1)C1=NC=NC=C1CCC
null
(2R,3R,4S)-1-{[butyl(5-propylpyrimidin-4-yl)carbamoyl]methyl}-2-(5-ethylfuran-2-yl)-4-(7-methoxy-2H-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C20H28O5/c1-12(21)24-11-18-3-2-4-19(10-18,17(22)23)20(25-18)15-6-13-5-14(8-15)9-16(20)7-13/h13-16H,2-11H2,1H3,(H,22,23)
ACYAKVUQCHRACU-UHFFFAOYSA-N
CC(=O)OCC12CC(CCC1)(C(O)=O)C1(O2)C2CC3CC(C2)CC1C3
C20H28O5
CC(=O)OCC12CC(CCC1)(C(O)=O)C1(O2)C2CC3CC(C2)CC1C3
null
1'-[(acetyloxy)methyl]-7'-oxaspiro[adamantane-2,6'-bicyclo[3.2.1]octane]-5'-carboxylic acid
null
null
null
InChI=1S/C15H15ClOSe/c1-15(17,12-5-3-2-4-6-12)11-18-14-9-7-13(16)8-10-14/h2-10,17H,11H2,1H3
ACYCXYFOYKMYJB-UHFFFAOYSA-N
CC(O)(C[Se]C1=CC=C(Cl)C=C1)C1=CC=CC=C1
C15H15ClOSe
CC(C[Se]C1=CC=C(C=C1)Cl)(C2=CC=CC=C2)O
1-(4-chlorophenyl)selanyl-2-phenylpropan-2-ol
1-[(4-chlorophenyl)selanyl]-2-phenylpropan-2-ol
null
null
null
InChI=1S/C30H27IN2O4S/c1-20(17-18-31)26(30(35)37-27(21-11-5-2-6-12-21)22-13-7-3-8-14-22)33-28(34)25-29(33)38-24(32-25)19-36-23-15-9-4-10-16-23/h2-17,25-27,29H,18-19H2,1H3/b20-17+/t25-,26-,29-/m1/s1
ACYDLDCFQFMEBC-ISGXIMCESA-N
[H][C@@]12SC(COC3=CC=CC=C3)=N[C@]1([H])C(=O)N2[C@@H](C(=O)OC(C1=CC=CC=C1)C1=CC=CC=C1)C(\C)=C\CI
C30H27IN2O4S
[H]C12SC(COC3=CC=CC=C3)=NC1([H])C(=O)N2C(C(=O)OC(C1=CC=CC=C1)C1=CC=CC=C1)C(C)=CCI
null
diphenylmethyl (2R,3E)-5-iodo-3-methyl-2-[(1R,5R)-7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]pent-3-enoate
null
null
null
InChI=1S/C46H28O/c1-2-9-29(10-3-1)30-17-19-31(20-18-30)35-25-36(39-24-23-33-22-21-32-12-8-16-43-44(32)45(33)46(39)47-43)27-37(26-35)42-28-34-11-4-5-13-38(34)40-14-6-7-15-41(40)42/h1-28H
ACYGLDMHHXYQEL-UHFFFAOYSA-N
O1C2=CC=CC3=CC=C4C=CC(=C1C4=C23)C1=CC(=CC(=C1)C1=CC=C(C=C1)C1=CC=CC=C1)C1=C2C=CC=CC2=C2C=CC=CC2=C1
C46H28O
O1C2=CC=CC3=CC=C4C=CC(=C1C4=C23)C1=CC(=CC(=C1)C1=CC=C(C=C1)C1=CC=CC=C1)C1=C2C=CC=CC2=C2C=CC=CC2=C1
null
2-(3-{[1,1'-biphenyl]-4-yl}-5-(phenanthren-9-yl)phenyl)-15-oxatetracyclo[10.2.1.0⁵,¹⁴.0⁸,¹³]pentadeca-1,3,5,7,9,11,13-heptaene
null
null
null
InChI=1S/C15H17ClFN3O3S/c1-3-20-15(22)10(8-19-20)13(21)9-4-5-11(17)14(12(9)16)24(18)7-6-23-2/h4-5,8,18,22H,3,6-7H2,1-2H3
ACYNTRNAAFWZKY-UHFFFAOYSA-N
CCN1N=CC(C(=O)C2=C(Cl)C(=C(F)C=C2)[S](=N)CCOC)=C1O
C15H17ClFN3O3S
null
null
S-[2-chloro-3-(1-ethyl-5-hydroxy-1H-pyrazole-4-carbonyl)-6-fluorophenyl]-S-(2-methoxyethyl)-λ⁴-sulfanimine
null
null
null
InChI=1S/C13H13ClN4S2/c1-13(2,3)11-15-7-18(17-11)20-12-16-10-8(14)5-4-6-9(10)19-12/h4-7H,1-3H3
ACYPHJNAICEUIK-UHFFFAOYSA-N
CC(C)(C)C1=NN(C=N1)SC2=NC3=C(S2)C=CC=C3Cl
C13H13ClN4S2
CC(C)(C)C1=NN(C=N1)SC2=NC3=C(S2)C=CC=C3Cl
2-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]-4-chloro-1,3-benzothiazole
2-[(3-tert-butyl-1H-1,2,4-triazol-1-yl)sulfanyl]-4-chloro-1,3-benzothiazole
{"alternativeParents":["CHEMONTID:0002448","CHEMONTID:0001030","CHEMONTID:0000099","CHEMONTID:0000095","CHEMONTID:0004144","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000311","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"us":1}
null
InChI=1S/C12H16N3O.ClH/c16-10-11-1-2-12(13-9-11)15-6-3-14(4-7-15)5-8-15;/h1-2,9-10H,3-8H2;1H/q+1;/p-1
ACYRHSQAXHUEMF-UHFFFAOYSA-M
[Cl-].O=CC1=CC=C(N=C1)[N+]12CCN(CC1)CC2
C12H16ClN3O
null
null
1-(5-formylpyridin-2-yl)-1λ⁵,4-diazabicyclo[2.2.2]octan-1-ylium chloride
null
null
null
InChI=1S/C32H31NO5/c1-22(20-34)37-27-16-12-24(13-17-27)32(25-14-18-28(19-15-25)38-23(2)21-35)30-11-7-6-10-29(30)31(36)33(32)26-8-4-3-5-9-26/h3-19,22-23,34-35H,20-21H2,1-2H3
ACYSHLXRVFYVMQ-UHFFFAOYSA-N
CC(CO)OC1=CC=C(C=C1)C2(C3=CC=CC=C3C(=O)N2C4=CC=CC=C4)C5=CC=C(C=C5)OC(C)CO
C32H31NO5
CC(CO)OC1=CC=C(C=C1)C2(C3=CC=CC=C3C(=O)N2C4=CC=CC=C4)C5=CC=C(C=C5)OC(C)CO
3,3-bis[4-(1-hydroxypropan-2-yloxy)phenyl]-2-phenylisoindol-1-one
3,3-bis({4-[(1-hydroxypropan-2-yl)oxy]phenyl})-2-phenyl-2,3-dihydro-1H-isoindol-1-one
null
{"wo":1}
null
InChI=1S/C20H20N.C15H16O2/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-17H,2H2,1H3;3-10,16-17H,1-2H3/q+1;/p-1
ACYUVWIKSNPYLR-UHFFFAOYSA-M
CC(C)(C1=CC=C(O)C=C1)C1=CC=C([O-])C=C1.CC[N+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C35H35NO2
null
null
N-ethyl-N,N-diphenylanilinium 4-[2-(4-hydroxyphenyl)propan-2-yl]benzen-1-olate
null
null
null
InChI=1S/C13H21NO2.ClH/c1-13(2,3)14-9-10-16-12-8-6-5-7-11(12)15-4;/h5-8,14H,9-10H2,1-4H3;1H
ACYUYKBHTRTLDR-UHFFFAOYSA-N
Cl.COC1=C(OCCNC(C)(C)C)C=CC=C1
C13H22ClNO2
null
null
tert-butyl[2-(2-methoxyphenoxy)ethyl]amine hydrochloride
null
null
null
InChI=1S/C26H26FN7O6S/c1-29-14-25(35)32(2)17-6-8-20(19(27)11-17)30-26(36)23-13-21(16-5-4-10-33(37)15-16)31-34(23)22-9-7-18(40-3)12-24(22)41(28,38)39/h4-13,15,29H,14H2,1-3H3,(H,30,36)(H2,28,38,39)
ACYVOCQHSZYNIN-UHFFFAOYSA-N
CNCC(=O)N(C)C1=CC(F)=C(NC(=O)C2=CC(=NN2C2=C(C=C(OC)C=C2)[S](N)(=O)=O)C2=C[N](=O)=CC=C2)C=C1
C26H26FN7O6S
CNCC(=O)N(C)C1=CC(F)=C(NC(=O)C2=CC(=NN2C2=C(C=C(OC)C=C2)S(N)(=O)=O)C2=CN(=O)=CC=C2)C=C1
null
N-{2-fluoro-4-[N-methyl-2-(methylamino)acetamido]phenyl}-1-(4-methoxy-2-sulfamoylphenyl)-3-(1-oxo-1λ⁵-pyridin-3-yl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C24H28Cl2N2O4/c1-5-15-32-21(12-14-28(2)19-8-6-7-18(25)23(19)26)24(29)27-13-11-17-9-10-20(30-3)22(16-17)31-4/h1,6-10,16,21H,11-15H2,2-4H3,(H,27,29)
ACYVORGEZSYBKD-UHFFFAOYSA-N
COC1=C(OC)C=C(CCNC(=O)C(CCN(C)C2=C(Cl)C(Cl)=CC=C2)OCC#C)C=C1
C24H28Cl2N2O4
null
null
4-[(2,3-dichlorophenyl)(methyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(prop-2-yn-1-yloxy)butanamide
null
null
null
InChI=1S/C9H10O4.C6H15NO3.2Cl.Mg/c1-12-7-4-2-3-5-8(7)13-6-9(10)11;8-4-1-7(2-5-9)3-6-10;;;/h2-5H,6H2,1H3,(H,10,11);8-10H,1-6H2;;;/q;;2*-1;+2
ACYXCPFLEUXQAK-UHFFFAOYSA-N
COC1=C(OCC(O)=O)C=CC=C1.[Cl-][Mg++]123([Cl-])[OH]CC[N]1(CC[OH]2)CC[OH]3
C15H25Cl2MgNO7
null
null
null
null
null
null
InChI=1S/C34H35N3O2/c35-22-8-7-13-32-33(38)36-31(23-25-14-18-29(19-15-25)27-9-3-1-4-10-27)34(39)37(32)24-26-16-20-30(21-17-26)28-11-5-2-6-12-28/h1-6,9-12,14-21,31-32H,7-8,13,22-24,35H2,(H,36,38)/t31-,32-/m0/s1
ACZBDZQHAWUJDZ-ACHIHNKUSA-N
NCCCC[C@@H]1N(CC2=CC=C(C=C2)C2=CC=CC=C2)C(=O)[C@H](CC2=CC=C(C=C2)C2=CC=CC=C2)NC1=O
C34H35N3O2
NCCCCC1N(CC2=CC=C(C=C2)C2=CC=CC=C2)C(=O)C(CC2=CC=C(C=C2)C2=CC=CC=C2)NC1=O
(3S,6S)-6-(4-aminobutyl)-1,3-bis[(4-phenylphenyl)methyl]piperazine-2,5-dione
(3S,6S)-6-(4-aminobutyl)-1,3-bis({[1,1'-biphenyl]-4-yl}methyl)piperazine-2,5-dione
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000060","CHEMONTID:0003684","CHEMONTID:0003357","CHEMONTID:0001664","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Biphenyl","Alpha-amino acid or deriv...
{"us":1}
null
InChI=1S/C38H25N5/c1-24-3-7-27(8-4-24)29-11-14-33-34-15-12-30(28-9-5-25(2)6-10-28)19-37(34)43(36(33)18-29)35-16-13-31(17-32(35)21-40)38-41-22-26(20-39)23-42-38/h3-19,22-23H,1-2H3
ACZCCMZSXIPYEI-UHFFFAOYSA-N
CC1=CC=C(C=C1)C2=CC3=C(C=C2)C4=C(N3C5=C(C=C(C=C5)C6=NC=C(C=N6)C#N)C#N)C=C(C=C4)C7=CC=C(C=C7)C
C38H25N5
CC1=CC=C(C=C1)C2=CC3=C(C=C2)C4=C(N3C5=C(C=C(C=C5)C6=NC=C(C=N6)C#N)C#N)C=C(C=C4)C7=CC=C(C=C7)C
2-[4-[2,7-bis(4-methylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-5-carbonitrile
2-{4-[2,7-bis(4-methylphenyl)-9H-carbazol-9-yl]-3-cyanophenyl}pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C20H12F5IN4O2S/c1-29-19(31)30(28-27-29)15-4-2-3-13(21)11(15)9-32-16-6-5-10(7-12(16)20(23,24)25)17-8-14(22)18(26)33-17/h2-8H,9H2,1H3
ACZFJOPJCBOUKT-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C2=CC(F)=C(I)S2)C(F)(F)F)C(F)=CC=C1
C20H12F5IN4O2S
null
null
1-(3-fluoro-2-{[4-(4-fluoro-5-iodothiophen-2-yl)-2-(trifluoromethyl)phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C34H41F2N3O5S/c1-5-7-10-26-25(9-8-11-30(26)44-3)19-37-31(40)21-39-20-27(24-16-17-28(35)29(36)18-24)32(34(41)38-45(4,42)43)33(39)23-14-12-22(6-2)13-15-23/h8-9,11-18,27,32-33H,5-7,10,19-21H2,1-4H3,(H,37,40)(H,38,41)/t27-,32-,33+/m1/s1
ACZHBJRJWOFQFJ-RMKIVDNVSA-N
CCCCC1=C(CNC(=O)CN2C[C@@H]([C@H]([C@@H]2C2=CC=C(CC)C=C2)C(=O)N[S](C)(=O)=O)C2=CC(F)=C(F)C=C2)C=CC=C1OC
C34H41F2N3O5S
null
null
(2R,3R,4S)-1-({[(2-butyl-3-methoxyphenyl)methyl]carbamoyl}methyl)-4-(3,4-difluorophenyl)-2-(4-ethylphenyl)-N-methanesulfonylpyrrolidine-3-carboxamide
null
null
null
InChI=1S/C39H34FN5O4/c1-44-39(46)45(43-42-44)35-17-10-16-34(40)33(35)25-48-37-22-21-28(23-32(37)27-19-20-27)38(31-15-8-9-18-36(31)47-2)41-49-24-29-13-6-7-14-30(29)26-11-4-3-5-12-26/h3-18,21-23,27H,19-20,24-25H2,1-2H3
ACZJQFCVQDODEC-UHFFFAOYSA-N
COC1=C(C=CC=C1)C(=NOCC1=C(C=CC=C1)C1=CC=CC=C1)C1=CC(C2CC2)=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=C1
C39H34FN5O4
null
null
1-{2-[(4-{[({[1,1'-biphenyl]-2-yl}methoxy)imino](2-methoxyphenyl)methyl}-2-cyclopropylphenoxy)methyl]-3-fluorophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C38H51N3O3SSi/c1-27-23-32(18-21-35(27)43-5)30-14-11-29(12-15-30)25-41(33-10-8-9-28(24-33)13-22-36-39-26-40-45-36)37(42)31-16-19-34(20-17-31)44-46(6,7)38(2,3)4/h8-10,18,21,23-24,26,29-31,34H,11-12,14-17,19-20,25H2,1-7H3/t29-,30-,31-,34-
ACZLFMDVBSNQEA-LGVXUWMMSA-N
COC1=C(C)C=C(C=C1)[C@H]1CC[C@H](CN(C(=O)[C@H]2CC[C@@H](CC2)O[Si](C)(C)C(C)(C)C)C2=CC(=CC=C2)C#CC2=NC=NS2)CC1
C38H51N3O3SSi
null
null
(1r,4r)-4-[(tert-butyldimethylsilyl)oxy]-N-{[(1r,4r)-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl}-N-{3-[2-(1,2,4-thiadiazol-5-yl)ethynyl]phenyl}cyclohexane-1-carboxamide
null
null
null
InChI=1S/C14H14N4O3/c1-3-21-14(20)9-8-15-12-7-10(16-18(12)13(9)19)11-5-4-6-17(11)2/h4-8,19H,3H2,1-2H3
ACZLLGFJLWTGLO-UHFFFAOYSA-N
CCOC(=O)C1=C(O)N2N=C(C=C2N=C1)C1=CC=CN1C
C14H14N4O3
null
null
ethyl 7-hydroxy-2-(1-methyl-1H-pyrrol-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
null
null
null
InChI=1S/C30H24F3N3O8S/c1-18(2)36-28(39)23(24(25(34-36)43-3)44-29(40)20-14-8-5-9-15-20)27(38)35(26(37)19-12-6-4-7-13-19)21-16-10-11-17-22(21)45(41,42)30(31,32)33/h4-18H,1-3H3
ACZNSSCFLYMQRX-UHFFFAOYSA-N
COC1=NN(C(C)C)C(=O)C(C(=O)N(C(=O)C2=CC=CC=C2)C2=C(C=CC=C2)[S](=O)(=O)C(F)(F)F)=C1OC(=O)C1=CC=CC=C1
C30H24F3N3O8S
null
null
3-methoxy-6-oxo-5-{[1-phenyl-N-(2-trifluoromethanesulfonylphenyl)formamido]carbonyl}-1-(propan-2-yl)-1,6-dihydropyridazin-4-yl benzoate
null
null
null
InChI=1S/C18H21Cl2NO4/c1-10-5-6-12(16-14(7-11(2)22)18(16,19)20)8-13(10)9-15(21-25-4)17(23)24-3/h5-6,8,14,16H,7,9H2,1-4H3/b21-15+
ACZOPFGPOQAONR-RCCKNPSSSA-N
CO\N=C(/CC1=C(C)C=CC(=C1)C1C(CC(C)=O)C1(Cl)Cl)C(=O)OC
C18H21Cl2NO4
null
null
methyl (2E)-3-{5-[2,2-dichloro-3-(2-oxopropyl)cyclopropyl]-2-methylphenyl}-2-(methoxyimino)propanoate
null
null
null
InChI=1S/C43H43N11O6/c44-38-36-37(26-6-9-31(10-7-26)60-30-4-2-1-3-5-30)48-54(39(36)46-25-45-38)27-14-16-51(17-15-27)43(59)52-23-29(24-52)50-20-18-49(19-21-50)28-8-11-32-33(22-28)42(58)53(41(32)57)34-12-13-35(55)47-40(34)56/h1-11,22,25,27,29,34H,12-21,23-24H2,(H2,44,45,46)(H,47,55,56)
ACZUNVSVNQDSPL-UHFFFAOYSA-N
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C=C(C=C3)N4CCN(CC4)C5CN(C5)C(=O)N6CCC(CC6)N7C8=NC=NC(=C8C(=N7)C9=CC=C(C=C9)OC1=CC=CC=C1)N
C43H43N11O6
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C=C(C=C3)N4CCN(CC4)C5CN(C5)C(=O)N6CCC(CC6)N7C8=NC=NC(=C8C(=N7)C9=CC=C(C=C9)OC1=CC=CC=C1)N
5-[4-[1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]azetidin-3-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
5-[4-(1-{4-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}azetidin-3-yl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione
null
null
null
InChI=1S/C7H15N/c1-3-4-5-6-7-8-2/h5-6,8H,3-4,7H2,1-2H3/b6-5+
ACZVDLNGAPRJPR-AATRIKPKSA-N
CCC/C=C/CNC
C7H15N
CCCC=CCNC
(E)-N-methylhex-2-en-1-amine
[(2E)-hex-2-en-1-yl](methyl)amine
{"alternativeParents":["CHEMONTID:0004150"],"directParent":"CHEMONTID:0002228","intermediateNodes":["CHEMONTID:0002451"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0002449","substituents":["Secondary aliphatic amine","Hydrocarbon derivative","Aliphatic acyclic...
null
null
InChI=1S/C9H10O5S/c1-7(15(11,12)13)14-9-5-3-2-4-8(9)6-10/h2-7H,1H3,(H,11,12,13)
ACZVIRZXAAVFGK-UHFFFAOYSA-N
CC(OC1=CC=CC=C1C=O)S(=O)(=O)O
C9H10O5S
CC(OC1=CC=CC=C1C=O)S(=O)(=O)O
1-(2-formylphenoxy)ethanesulfonic acid
1-(2-formylphenoxy)ethane-1-sulfonic acid
null
null
null
InChI=1S/C25H29NO4/c1-5-30-24(28)25(2,3)18-12-17-21(23(27)29-4)26-22(19-13-8-6-9-14-19)20-15-10-7-11-16-20/h6-11,13-17H,5,12,18H2,1-4H3/b21-17-
ACZZZWOEYKPAJP-FXBPSFAMSA-N
CCOC(=O)C(C)(C)CC\C=C(/N=C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)OC
C25H29NO4
null
null
7-ethyl 1-methyl (2Z)-2-[(diphenylmethylidene)amino]-6,6-dimethylhept-2-enedioate
null
null
null
InChI=1S/C21H21ClN8O4/c1-34-11-16-26-18(30(28-16)15-8-13(22)4-5-14(15)17(23)31)19(32)27-21-24-9-12(10-25-21)20(33)29-6-2-3-7-29/h4-5,8-10H,2-3,6-7,11H2,1H3,(H2,23,31)(H,24,25,27,32)
ADAAGMOGVSEXAW-UHFFFAOYSA-N
COCC1=NN(C(=N1)C(=O)NC1=NC=C(C=N1)C(=O)N1CCCC1)C1=C(C=CC(Cl)=C1)C(N)=O
C21H21ClN8O4
COCC1=NN(C(=N1)C(=O)NC1=NC=C(C=N1)C(=O)N1CCCC1)C1=C(C=CC(Cl)=C1)C(N)=O
null
1-(2-carbamoyl-5-chlorophenyl)-3-(methoxymethyl)-N-[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C43H62N4O10/c1-12-33-43(8)37(47(41(52)57-43)45-20-15-16-29-19-21-44-31-18-14-13-17-30(29)31)26(4)34(48)24(2)23-42(7,53-11)38(27(5)35(49)28(6)39(51)55-33)56-40-36(50)32(46(9)10)22-25(3)54-40/h13-14,17-21,24-28,32-33,36-38,40,50H,12,15-16,22-23H2,1-11H3/t24-,25-,26+,27+,28-,32+,33-,36-,37-,38-,40+,42-,43-/m1/s1
ADADBRJIBSRGFQ-NMKVRTCCSA-N
[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2N=CCCC1=CC=NC2=C1C=CC=C2
C43H62N4O10
[H]C12C(C)C(=O)C(C)CC(C)(OC)C(OC3OC(C)CC(C3O)N(C)C)C(C)C(=O)C(C)C(=O)OC(CC)C1(C)OC(=O)N2N=CCCC1=CC=NC2=C1C=CC=C2
null
(3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-1-{[3-(quinolin-4-yl)propylidene]amino}-tetradecahydro-1H-oxacyclotetradeca[4,3-d][1,3]oxazole-2,6,8,14-tetrone
null
null
null
InChI=1S/C29H30N2O6/c1-19(32)30-21-8-12-23(13-9-21)37-25-16-14-24(15-17-25)36-22-10-6-20(7-11-22)18-28(33)31-27-5-3-2-4-26(27)29(34)35/h2-7,10-11,14-17,21,23H,8-9,12-13,18H2,1H3,(H,30,32)(H,31,33)(H,34,35)/t21-,23+
ADAHZOVEPOSGFH-DKXQDJALSA-N
CC(=O)N[C@H]1CC[C@H](CC1)OC1=CC=C(OC2=CC=C(CC(=O)NC3=C(C=CC=C3)C(O)=O)C=C2)C=C1
C29H30N2O6
CC(=O)NC1CCC(CC1)OC1=CC=C(OC2=CC=C(CC(=O)NC3=C(C=CC=C3)C(O)=O)C=C2)C=C1
null
2-{2-[4-(4-{[(1s,4s)-4-acetamidocyclohexyl]oxy}phenoxy)phenyl]acetamido}benzoic acid
null
null
null
InChI=1S/C47H67F3O11/c1-9-12-26(2)42-29(5)19-20-45(61-42)24-34-22-33(60-45)18-17-28(4)41(59-39-23-37(55-8)35(31(7)57-39)15-11-16-38(51)47(48,49)50)27(3)13-10-14-32-25-56-43-40(52)30(6)21-36(44(53)58-34)46(32,43)54/h10,13-14,17,19-21,26-27,29,31,33-37,39-43,52,54H,9,11-12,15-16,18,22-25H2,1-8H3/b13-10+,28-17+,32-14+/t26...
ADAJQQKRTHPZES-CIZOKCNDSA-N
[H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)[C@H](CCCC(=O)C(F)(F)F)[C@H](C)O4)\C(C)=C\C[C@]4([H])C[C@@]([H])(C[C@@]5(O[C@H](C(C)CCC)[C@@H](C)C=C5)O4)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O
C47H67F3O11
null
null
(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-12'-{[(2S,4S,5R,6S)-4-methoxy-6-methyl-5-(5,5,5-trifluoro-4-oxopentyl)oxan-2-yl]oxy}-5,11',13',22'-tetramethyl-6-(pentan-2-yl)-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-...
null
null
null
InChI=1S/C19H21ClFN3O6S/c1-6-29-16(26)14(9(2)3)30-15(25)10-7-13(12(21)8-11(10)20)24-17(27)22(4)19(31)23(5)18(24)28/h7-9,14H,6H2,1-5H3
ADAMUVYFZYCHCY-UHFFFAOYSA-N
CCOC(=O)C(OC(=O)C1=C(Cl)C=C(F)C(=C1)N1C(=O)N(C)C(=S)N(C)C1=O)C(C)C
C19H21ClFN3O6S
null
null
ethyl 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoyloxy]-3-methylbutanoate
null
null
null
InChI=1S/C12H8O6/c1-5(13)7-4-8-9(11(15)16)2-6(14)3-10(8)18-12(7)17/h2-4,14H,1H3,(H,15,16)
ADAOGECVJAZSHR-UHFFFAOYSA-N
CC(=O)C1=CC2=C(C=C(O)C=C2OC1=O)C(O)=O
C12H8O6
CC(=O)C1=CC2=C(C=C(O)C=C2OC1=O)C(O)=O
3-acetyl-7-hydroxy-2-oxochromene-5-carboxylic acid
3-acetyl-7-hydroxy-2-oxo-2H-chromene-5-carboxylic acid
{"alternativeParents":["CHEMONTID:0001248","CHEMONTID:0003410","CHEMONTID:0003671","CHEMONTID:0000481","CHEMONTID:0004646","CHEMONTID:0004144","CHEMONTID:0000050","CHEMONTID:0004140","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002909","intermediateNodes":[],"kingdom":"CHEMONT...
{"ca":1,"cn":2,"jp":1,"us":2}
null
InChI=1S/C16H16Cl2N2O3.CH2O2/c1-22-14-5-3-2-4-13(14)20-16(21)10-8-11(17)15(12(18)9-10)23-7-6-19;2-1-3/h2-5,8-9H,6-7,19H2,1H3,(H,20,21);1H,(H,2,3)
ADAYCULQWGKDNC-UHFFFAOYSA-N
OC=O.COC1=C(NC(=O)C2=CC(Cl)=C(OCCN)C(Cl)=C2)C=CC=C1
C17H18Cl2N2O5
null
null
4-(2-aminoethoxy)-3,5-dichloro-N-(2-methoxyphenyl)benzamide; formic acid
null
null
null
InChI=1S/C14H17NO3/c1-3-18-13(16)10-15-14(17)11(2)9-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3,(H,15,17)
ADAZWZLTQWNOKR-UHFFFAOYSA-N
CCOC(=O)CNC(=O)C(=CC1=CC=CC=C1)C
C14H17NO3
CCOC(=O)CNC(=O)C(=CC1=CC=CC=C1)C
ethyl 2-[(2-methyl-3-phenylprop-2-enoyl)amino]acetate
ethyl 2-(2-methyl-3-phenylprop-2-enamido)acetate
{"alternativeParents":["CHEMONTID:0000394","CHEMONTID:0002810","CHEMONTID:0002279","CHEMONTID:0001663","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001189","intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"]...
null
null
InChI=1S/C51H88N14O20/c1-23(2)20-32(62-47(80)33(21-37(70)71)61-42(75)28(54)14-17-36(68)69)48(81)64-39(24(3)4)49(82)60-31(15-16-35(55)67)45(78)58-29(12-8-10-18-52)43(76)56-25(5)41(74)65-40(27(7)66)50(83)63-34(22-38(72)73)46(79)59-30(13-9-11-19-53)44(77)57-26(6)51(84)85/h23-34,39-40,66H,8-22,52-54H2,1-7H3,(H2,55,67)(H,56...
ADBKRJALOJPPOR-VUZBLXDDSA-N
CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(O)=O
C51H88N14O20
null
null
(4S)-4-amino-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S,2R)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-carboxyethyl]carbamoyl}pentyl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}ethyl]carbamoyl}pentyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]...
null
null
null
InChI=1S/C11H17N5/c1-15(2)14-11(12)16(3)13-9-10-7-5-4-6-8-10/h4-9H,1-3H3,(H2,12,14)
ADBKTGOUWMJFLM-UHFFFAOYSA-N
CN(C)NC(=N)N(C)N=CC1=CC=CC=C1
C11H17N5
CN(C)N=C(N)N(C)N=CC1=CC=CC=C1
1-(benzylideneamino)-2-(dimethylamino)-1-methylguanidine
N-(dimethylamino)-N'-methyl-N'-[(phenylmethylidene)amino]guanidine
null
null
null
InChI=1S/C13H14N4O4/c1-21-12(19)8-14-11(18)6-7-17-13(20)9-4-2-3-5-10(9)15-16-17/h2-5H,6-8H2,1H3,(H,14,18)
ADBLCBGNRNFIMQ-UHFFFAOYSA-N
COC(=O)CNC(=O)CCN1C(=O)C2=CC=CC=C2N=N1
C13H14N4O4
COC(=O)CNC(=O)CCN1C(=O)C2=CC=CC=C2N=N1
methyl 2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]acetate
methyl 2-[3-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)propanamido]acetate
null
null
null
InChI=1S/C54H63BN2O2/c1-31-23-43-46-44(24-31)57(47-32(2)25-34(26-33(47)3)50(4,5)6)48-40(17-18-45-49(48)59-30-58-45)55(46)41-28-38-39(54(13,14)22-21-53(38,11)12)29-42(41)56(43)35-15-16-36-37(27-35)52(9,10)20-19-51(36,7)8/h15-18,23-29H,19-22,30H2,1-14H3
ADBMPLRZEZOBHF-UHFFFAOYSA-N
B12C3=C(C4=C(C=C3)OCO4)N(C5=CC(=CC(=C51)N(C6=CC7=C(C=C26)C(CCC7(C)C)(C)C)C8=CC9=C(C=C8)C(CCC9(C)C)(C)C)C)C1=C(C=C(C=C1C)C(C)(C)C)C
C54H63BN2O2
B12C3=C(C4=C(C=C3)OCO4)N(C5=CC(=CC(=C51)N(C6=CC7=C(C=C26)C(CCC7(C)C)(C)C)C8=CC9=C(C=C8)C(CCC9(C)C)(C)C)C)C1=C(C=C(C=C1C)C(C)(C)C)C
11-(4-tert-butyl-2,6-dimethylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,8-dioxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.05,9.012,28.018,27.020,25]octacosa-2(10),3,5(9),12,14,16(28),18,20(25),26-nonaene
11-(4-tert-butyl-2,6-dimethylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-6,8-dioxa-11,17-diaza-1-boraheptacyclo[14.11.1.0²,¹⁰.0⁵,⁹.0¹²,²⁸.0¹⁸,²⁷.0²⁰,²⁵]octacosa-2,4,9,12,14,16(28),18,20(25),26-nonaene
null
null
null
InChI=1S/C28H37F2NS2/c1-5-7-8-9-13-23(12-6-2)33-28(31-26-20-22(29)16-17-25(26)30)18-19-32-27-15-11-10-14-24(27)21(3)4/h10-11,14-21,23H,5-9,12-13H2,1-4H3/b19-18+,31-28?
ADBNIFDSFMENGV-SHIKETOBSA-N
CCCCCCC(CCC)SC(\C=C\SC1=C(C=CC=C1)C(C)C)=NC1=C(F)C=CC(F)=C1
C28H37F2NS2
null
null
(2E)-1-(decan-4-ylsulfanyl)-N-(2,5-difluorophenyl)-3-{[2-(propan-2-yl)phenyl]sulfanyl}prop-2-en-1-imine
null
null
null
InChI=1S/C29H31ClN2O2/c1-20-26(31-29(33)34-18-8-15-30)19-25-23(21-9-4-2-5-10-21)13-16-32-17-14-24(27(20)28(25)32)22-11-6-3-7-12-22/h2-7,9-12,19,23-24H,8,13-18H2,1H3,(H,31,33)/t23-,24-/m0/s1
ADBOLLCCWUDULX-ZBXWWWQKSA-N
CC1=C2[C@@H](CCN3CC[C@@H](C4=CC=CC=C4)C(C=C1NC(=O)OCCCCl)=C23)C1=CC=CC=C1
C29H31ClN2O2
CC1=C2C(CCN3CCC(C4=CC=CC=C4)C(C=C1NC(=O)OCCCCl)=C23)C1=CC=CC=C1
null
3-chloropropyl N-[(4S,10S)-6-methyl-4,10-diphenyl-1-azatricyclo[7.3.1.0⁵,¹³]trideca-5,7,9(13)-trien-7-yl]carbamate
{"alternativeParents":["CHEMONTID:0002348","CHEMONTID:0001715","CHEMONTID:0003965","CHEMONTID:0003901","CHEMONTID:0003899","CHEMONTID:0001162","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001026"],"directParent":"CHEMONTID:0002651","intermediateNodes":[...
{"ep":1,"us":7,"wo":1}
null
InChI=1S/C22H25NS/c1-22(2)21(17-11-13-23(3)14-12-17)19-15-18(9-10-20(19)24-22)16-7-5-4-6-8-16/h4-10,15H,11-14H2,1-3H3
ADBORULGHHLQBR-UHFFFAOYSA-N
CN1CCC(CC1)=C1C2=CC(=CC=C2SC1(C)C)C1=CC=CC=C1
C22H25NS
null
null
4-(2,2-dimethyl-5-phenyl-2,3-dihydro-1-benzothiophen-3-ylidene)-1-methylpiperidine
null
null
null
InChI=1S/C23H23N5O2.3CNS.Fe/c1-16-20(22(29)27(25(16)3)18-11-7-5-8-12-18)15-24-21-17(2)26(4)28(23(21)30)19-13-9-6-10-14-19;3*2-1-3;/h5-15H,1-4H3;;;;/q;3*-1;+3
ADBUFHAEKXNNDW-UHFFFAOYSA-N
CN1N(C2=[O][Fe+3]3([N-]=C=S)([N-]=C=S)([N-]=C=S)[O]=C4N(N(C)C(C)=C4C=[N]3C2=C1C)C1=CC=CC=C1)C1=CC=CC=C1 |c:21,24,28,34,36,41,43,t:3,15,32,39,(15.68,3.58,;14.46,2.87,;12.85,3.81,;11.24,2.87,;9.64,3.81,;8.04,2.87,;9.45,5.33,;10.87,5.33,;12.29,5.33,;6.62,5.33,;5.2,5.33,;3.78,5.33,;8.04,6.39,;9.45,6.39,;10.87,6.39,;6.43,3....
C26H23FeN8O2S3
null
null
null
null
null
null
InChI=1S/C22H22Br2N6O3/c1-4-6-13-7-5-8-17(30-22(31)29(2)27-28-30)15(13)12-33-18-10-9-14(11-16(18)23)20-25-19(24)21(26-20)32-3/h5,7-11H,4,6,12H2,1-3H3,(H,25,26)
ADBXFQXPRYZDDT-UHFFFAOYSA-N
CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Br)C=C(C=C1)C1=NC(Br)=C(N1)OC
C22H22Br2N6O3
null
null
1-(2-{[2-bromo-4-(4-bromo-5-methoxy-1H-imidazol-2-yl)phenoxy]methyl}-3-propylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C41H65N15O13S2/c1-4-19(2)32(56-34(61)23(43)11-31(58)59)40(67)55-29(16-71)39(66)52-25(9-21-13-45-17-47-21)36(63)49-20(3)33(60)51-26(12-30(44)57)37(64)54-28(15-70)38(65)50-24(7-5-6-8-42)35(62)53-27(41(68)69)10-22-14-46-18-48-22/h13-14,17-20,23-29,32,70-71H,4-12,15-16,42-43H2,1-3H3,(H2,44,57)(H,45,47)(H,46,48)(H,...
ADBYMTUJZRIFMW-JACFNPEHSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CN=CN1)C(O)=O
C41H65N15O13S2
null
null
(3S)-3-amino-3-{[(1S,2S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S)-5-amino-1-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl}pentyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}ethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-methylbutyl]carbamoyl}p...
null
null
null
InChI=1S/C23H26BrFN2O3/c1-11(2)22(29)30-18-17(21(28)27(7)26-20(18)24)16-15-9-13(4)12(3)8-14(15)10-23(5,6)19(16)25/h8-9,11H,10H2,1-7H3
ADCIRUZMPWKFIS-UHFFFAOYSA-N
CC(C)C(=O)OC1=C(C(=O)N(C)N=C1Br)C1=C(F)C(C)(C)CC2=CC(C)=C(C)C=C12
C23H26BrFN2O3
null
null
3-bromo-5-(2-fluoro-3,3,6,7-tetramethyl-3,4-dihydronaphthalen-1-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C23H21F3N4O4S2/c1-29-22(31)30(28-27-29)17-6-5-7-18(32-2)15(17)12-33-19-9-8-13(10-16(19)23(24,25)26)14-11-20(35-3)34-21(14)36-4/h5-11H,12H2,1-4H3
ADCKBISAAMPXAG-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)C1=C(OC(SC)=C1)SC)C(F)(F)F
C23H21F3N4O4S2
null
null
1-[2-({4-[2,5-bis(methylsulfanyl)furan-3-yl]-2-(trifluoromethyl)phenoxy}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H21Br2FN2O3S/c1-28-16-10-14(17(22)18(23)20(16)29-2)13-4-3-5-15(19(13)27)26-21(30)25-12-8-6-11(24)7-9-12/h6-10,13,15H,3-5H2,1-2H3,(H2,25,26,30)
ADCKMDYYUXADEI-UHFFFAOYSA-N
COC1=C(C(=C(C(=C1)C2CCCC(C2=O)NC(=S)NC3=CC=C(C=C3)F)Br)Br)OC
C21H21Br2FN2O3S
COC1=C(C(=C(C(=C1)C2CCCC(C2=O)NC(=S)NC3=CC=C(C=C3)F)Br)Br)OC
1-[3-(2,3-dibromo-4,5-dimethoxyphenyl)-2-oxocyclohexyl]-3-(4-fluorophenyl)thiourea
3-[3-(2,3-dibromo-4,5-dimethoxyphenyl)-2-oxocyclohexyl]-1-(4-fluorophenyl)thiourea
null
{"wo":1}
null
InChI=1S/C20H17ClFN3O3/c1-27-4-5-28-20(26)8-17(16-3-2-15(21)7-19(16)22)18(10-24)14-6-13(9-23)11-25-12-14/h2-3,6-7,11-12,17-18H,4-5,8H2,1H3/t17-,18+/m0/s1
ADCMIRNITKDWQC-ZWKOTPCHSA-N
COCCOC(=O)C[C@H]([C@H](C#N)C1=CN=CC(=C1)C#N)C1=C(F)C=C(Cl)C=C1
C20H17ClFN3O3
null
null
2-methoxyethyl (3R,4S)-3-(4-chloro-2-fluorophenyl)-4-cyano-4-(5-cyanopyridin-3-yl)butanoate
null
null
null
InChI=1S/C34H39N4O2S2/c1-4-37-27-11-7-9-13-29(27)41-31(37)19-17-25-15-16-26(33(25)35-21-23-36(24-22-35)34(39)40-6-3)18-20-32-38(5-2)28-12-8-10-14-30(28)42-32/h7-14,17-20H,4-6,15-16,21-24H2,1-3H3/q+1
ADCMRVJYYPDQRG-UHFFFAOYSA-N
CCOC(=O)N1CCN(CC1)C1=C(CCC1=CC=C1SC2=CC=CC=C2N1CC)C=CC1=[N+](CC)C2=CC=CC=C2S1
C34H39N4O2S2
CCOC(=O)N1CCN(CC1)C1=C(CCC1=CC=C1SC2=CC=CC=C2N1CC)C=CC1=[N+](CC)C2=CC=CC=C2S1
null
2-(2-{2-[4-(ethoxycarbonyl)piperazin-1-yl]-3-[2-(3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)ethylidene]cyclopent-1-en-1-yl}ethenyl)-3-ethyl-1,3-benzothiazol-3-ium
null
null
null
InChI=1S/C52H90N16O10/c1-26(2)16-35(45(71)67-40(51(77)78)19-29(7)8)62-43(69)34(14-13-15-58-52(54)55)61-46(72)38(20-32-22-56-24-59-32)64-44(70)36(17-27(3)4)66-50(76)42(31(11)12)68-48(74)37(18-28(5)6)63-47(73)39(21-33-23-57-25-60-33)65-49(75)41(53)30(9)10/h22-31,34-42H,13-21,53H2,1-12H3,(H,56,59)(H,57,60)(H,61,72)(H,62,6...
ADCNHAWDQLRXMS-UTALAWHWSA-N
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](N)C(C)C)C(C)C)C(O)=O
C52H90N16O10
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido]-3-methylbutanamido]-4-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C22H16BrCl2F3N4O3/c1-12(33)32(19(34)4-5-29)30-18-9-16(2-3-17(18)23)31-11-21(10-20(31)35,22(26,27)28)13-6-14(24)8-15(25)7-13/h2-3,6-9,30H,4,10-11H2,1H3
ADCPEUCUHODLDM-UHFFFAOYSA-N
CC(=O)N(NC1=C(Br)C=CC(=C1)N1CC(CC1=O)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F)C(=O)CC#N
C22H16BrCl2F3N4O3
null
null
N-acetyl-N'-{2-bromo-5-[4-(3,5-dichlorophenyl)-2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]phenyl}-2-cyanoacetohydrazide
null
null
null
InChI=1S/C13H16NO2.CHF3O3S/c1-16-12-7-9-14(10-8-12)13(15)11-5-3-2-4-6-11;2-1(3,4)8(5,6)7/h5,7-10H,2-4,6H2,1H3;(H,5,6,7)/q+1;/p-1
ADCRINABKLHDIX-UHFFFAOYSA-M
[O-][S](=O)(=O)C(F)(F)F.COC1=CC=[N+](C=C1)C(=O)C1=CCCCC1
C14H16F3NO5S
null
null
1-(cyclohex-1-ene-1-carbonyl)-4-methoxypyridin-1-ium trifluoromethanesulfonate
null
null
null
InChI=1S/C22H21BrClFN4O2/c1-13-10-15(14-6-3-4-8-18(14)24)19(25)11-21(13)31-12-16-17(23)7-5-9-20(16)29-22(30)28(2)26-27-29/h3,5-7,9-11,14,18H,4,8,12H2,1-2H3
ADCUPNSVOJUSND-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C3C=CCCC3Cl)C(F)=C2)C(Br)=CC=C1
C22H21BrClFN4O2
null
null
1-(3-bromo-2-{[4-(6-chlorocyclohex-2-en-1-yl)-5-fluoro-2-methylphenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H17F3O3S2/c16-15(17,18)22-14(13(19)11-7-3-1-4-8-11)23(20,21)12-9-5-2-6-10-12/h2,5-6,9-11,14H,1,3-4,7-8H2
ADCVVUBRHRMUGJ-UHFFFAOYSA-N
FC(F)(F)SC(C(=O)C1CCCCC1)[S](=O)(=O)C1=CC=CC=C1
C15H17F3O3S2
null
null
2-(benzenesulfonyl)-1-cyclohexyl-2-[(trifluoromethyl)sulfanyl]ethan-1-one
null
null
null
InChI=1S/C22H27ClN6O.C2HF3O2/c1-29-18(19-16-6-2-3-7-17(16)27-21(24)20(19)28-29)8-4-5-13-25-22(30)26-15-11-9-14(23)10-12-15;3-2(4,5)1(6)7/h9-12H,2-8,13H2,1H3,(H2,24,27)(H2,25,26,30);(H,6,7)
ADCZSHRTOVPIOA-UHFFFAOYSA-N
OC(=O)C(F)(F)F.CN1N=C2C(=C1CCCCNC(=O)NC1=CC=C(Cl)C=C1)C1=C(CCCC1)N=C2N
C24H28ClF3N6O3
null
null
3-(4-{4-amino-2-methyl-2H,6H,7H,8H,9H-pyrazolo[3,4-c]quinolin-1-yl}butyl)-1-(4-chlorophenyl)urea; trifluoroacetic acid
null
null
null
InChI=1S/C11H10N4O4/c1-17-7-10-13-9(5-18-10)6-19-15-11(16)3-2-8(4-12)14-15/h2-3,5H,6-7H2,1H3
ADCZUTGSRUCRRI-UHFFFAOYSA-N
COCC1=NC(CON2N=C(C=CC2=O)C#N)=CO1
C11H10N4O4
null
null
1-{[2-(methoxymethyl)-1,3-oxazol-4-yl]methoxy}-6-oxo-1,6-dihydropyridazine-3-carbonitrile
null
null
null
InChI=1S/C28H33ClN8O4S/c1-17(2)31-16-26(38)36(4)20-10-11-22(21(29)14-20)33-28(39)27-34-25(15-32-42(5,40)41)35-37(27)24-13-19-9-7-6-8-18(19)12-23(24)30-3/h6-14,17,30-32H,15-16H2,1-5H3,(H,33,39)
ADDKKFDAPNDAEF-UHFFFAOYSA-N
CNC1=CC2=C(C=CC=C2)C=C1N1N=C(CN[S](C)(=O)=O)N=C1C(=O)NC1=C(Cl)C=C(C=C1)N(C)C(=O)CNC(C)C
C28H33ClN8O4S
CNC1=CC2=C(C=CC=C2)C=C1N1N=C(CNS(C)(=O)=O)N=C1C(=O)NC1=C(Cl)C=C(C=C1)N(C)C(=O)CNC(C)C
null
N-(2-chloro-4-{N-methyl-2-[(propan-2-yl)amino]acetamido}phenyl)-3-(methanesulfonamidomethyl)-1-[3-(methylamino)naphthalen-2-yl]-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C19H19ClN4O3S/c1-12-15(6-18(25)27-5-4-13-9-26-10-13)19(16-3-2-14(20)7-22-16)24(23-12)17-8-21-11-28-17/h2-3,7-8,11,13H,4-6,9-10H2,1H3
ADDNZALDJQSYFS-UHFFFAOYSA-N
CC1=NN(C2=CN=CS2)C(=C1CC(=O)OCCC1COC1)C1=CC=C(Cl)C=N1
C19H19ClN4O3S
null
null
2-(oxetan-3-yl)ethyl 2-[5-(5-chloropyridin-2-yl)-3-methyl-1-(1,3-thiazol-5-yl)-1H-pyrazol-4-yl]acetate
null
null
null
InChI=1S/C25H20F3NO2/c1-16-8-13-21-20(14-16)22(18-6-4-3-5-7-18)23(31-2)24(30)29(21)15-17-9-11-19(12-10-17)25(26,27)28/h3-14H,15H2,1-2H3
ADDVDABJZZBBDA-UHFFFAOYSA-N
COC1=C(C2=CC=CC=C2)C2=CC(C)=CC=C2N(CC2=CC=C(C=C2)C(F)(F)F)C1=O
C25H20F3NO2
null
null
3-methoxy-6-methyl-4-phenyl-1-{[4-(trifluoromethyl)phenyl]methyl}-1,2-dihydroquinolin-2-one
null
null
null
InChI=1S/C11H11F3O4S/c12-11(13,14)19(15,16)18-8-4-7-17-9-10-5-2-1-3-6-10/h1-6,8H,7,9H2/b8-4-
ADDXAGRGRCPSKO-YWEYNIOJSA-N
FC(F)(F)[S](=O)(=O)O\C=C/COCC1=CC=CC=C1
C11H11F3O4S
FC(F)(F)S(=O)(=O)OC=CCOCC1=CC=CC=C1
[(Z)-3-phenylmethoxyprop-1-enyl] trifluoromethanesulfonate
(1Z)-3-(benzyloxy)prop-1-en-1-yl trifluoromethanesulfonate
{"alternativeParents":["CHEMONTID:0004581","CHEMONTID:0004435","CHEMONTID:0001178","CHEMONTID:0001157","CHEMONTID:0002095","CHEMONTID:0004160","CHEMONTID:0001167","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0002542","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C14H13ClN4/c15-11-3-1-10(2-4-11)13(14-18-7-8-19-14)12-9-16-5-6-17-12/h1-6,9,13H,7-8H2,(H,18,19)
ADEBCIJQCIFHOK-UHFFFAOYSA-N
ClC1=CC=C(C=C1)C(C1=NCCN1)C1=NC=CN=C1
C14H13ClN4
C1CN=C(N1)C(C2=CC=C(C=C2)Cl)C3=NC=CN=C3
2-[(4-chlorophenyl)-(4,5-dihydro-1H-imidazol-2-yl)methyl]pyrazine
2-[(4-chlorophenyl)(4,5-dihydro-1H-imidazol-2-yl)methyl]pyrazine
null
{"gb":1,"us":2}
null
InChI=1S/C15H18O2/c1-11-4-2-7-13(10-11)14(8-9-15(16)17)12-5-3-6-12/h2,4,7,10H,3,5-6,8-9H2,1H3,(H,16,17)
ADEFSBQOPTZBLZ-UHFFFAOYSA-N
CC1=CC=CC(=C1)C(CCC(O)=O)=C1CCC1
C15H18O2
CC1=CC=CC(=C1)C(CCC(O)=O)=C1CCC1
null
4-cyclobutylidene-4-(3-methylphenyl)butanoic acid
null
null
null
InChI=1S/C24H23N5O5S/c1-33-14-20-28-21(16-7-5-6-15(10-16)11-25)22(34-20)23(30)29-24-26-12-17(13-27-24)18-8-3-4-9-19(18)35(2,31)32/h3-10,12-13H,11,14,25H2,1-2H3,(H,26,27,29,30)
ADEGDZOBAZDNOP-UHFFFAOYSA-N
COCC1=NC(=C(O1)C(=O)NC1=NC=C(C=N1)C1=C(C=CC=C1)[S](C)(=O)=O)C1=CC(CN)=CC=C1
C24H23N5O5S
null
null
4-[3-(aminomethyl)phenyl]-N-[5-(2-methanesulfonylphenyl)pyrimidin-2-yl]-2-(methoxymethyl)-1,3-oxazole-5-carboxamide
null
null
null
InChI=1S/C23H22BrClN4O4S/c1-4-31-18-8-6-7-17(29-23(30)28(3)26-27-29)15(18)12-32-19-10-9-14(11-16(19)24)22-21(25)20(13-33-22)34-5-2/h6-11,13H,4-5,12H2,1-3H3
ADELHPFPVKKKHJ-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Br)C=C(C=C1)C1=C(Cl)C(SCC)=CO1
C23H22BrClN4O4S
null
null
1-[2-({2-bromo-4-[3-chloro-4-(ethylsulfanyl)furan-2-yl]phenoxy}methyl)-3-ethoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C34H35NO9S/c1-35-24-17-18-25(35)20-26(19-24)42-30(36)27(22-11-5-3-6-12-22)21-41-34(39)44-33(45-32(38)23-13-7-4-8-14-23)31(37)43-29-16-10-9-15-28(29)40-2/h3-16,24-27,33H,17-21H2,1-2H3
ADELQDZQDMQGHE-UHFFFAOYSA-N
[H]C12CCC([H])(CC(C1)OC(=O)C(COC(=O)OC(SC(=O)C1=CC=CC=C1)C(=O)OC1=C(OC)C=CC=C1)C1=CC=CC=C1)N2C
C34H35NO9S
null
null
8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-({[1-(benzoylsulfanyl)-2-(2-methoxyphenoxy)-2-oxoethoxy]carbonyl}oxy)-2-phenylpropanoate
null
null
null
InChI=1S/C31H45N3O/c1-30-14-12-22(33-16-6-3-7-17-33)18-21(30)10-11-23-24(30)13-15-31(2)25(23)19-28(29(31)35)34-20-32-26-8-4-5-9-27(26)34/h4-5,8-9,20-25,28-29,35H,3,6-7,10-19H2,1-2H3/t21-,22-,23+,24-,25-,28-,29-,30-,31-/m0/s1
ADEMNQUQPYYAFD-IIMVBQHGSA-N
[H][C@@]12C[C@@H]([C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](CC[C@]12C)N1CCCCC1)N1C=NC2=CC=CC=C12
C31H45N3O
null
null
(1R,2S,3aS,3bR,5aS,7S,9aS,9bS,11aS)-2-(1H-1,3-benzodiazol-1-yl)-9a,11a-dimethyl-7-(piperidin-1-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-1-ol
null
null
null
InChI=1S/C28H30N6O2/c1-7-22-9-8-10-25(34-28(35)32(6)30-31-34)24(22)16-36-26-14-17(2)23(13-18(26)3)27-19(4)29-33(20(27)5)15-21-11-12-21/h1,8-10,13-14,21H,11-12,15-16H2,2-6H3
ADEPCKPMIFVGQD-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C3=C(C)N(CC4CC4)N=C3C)C(C)=C2)C(=CC=C1)C#C
C28H30N6O2
null
null
1-[2-({4-[1-(cyclopropylmethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-2,5-dimethylphenoxy}methyl)-3-ethynylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H24FN7O2/c1-31-18-8-4-7-17(22)15(18)10-24-20-16(19(23)30)11-25-21(28-20)27-13-9-26-29(12-13)14-5-2-3-6-14/h4,7-9,11-12,14H,2-3,5-6,10H2,1H3,(H2,23,30)(H2,24,25,27,28)
ADEQOGYGJGQVDC-UHFFFAOYSA-N
COC1=C(C(=CC=C1)F)CNC2=NC(=NC=C2C(=O)N)NC3=CN(N=C3)C4CCCC4
C21H24FN7O2
COC1=C(C(=CC=C1)F)CNC2=NC(=NC=C2C(=O)N)NC3=CN(N=C3)C4CCCC4
2-[(1-cyclopentylpyrazol-4-yl)amino]-4-[(2-fluoro-6-methoxyphenyl)methylamino]pyrimidine-5-carboxamide
2-[(1-cyclopentyl-1H-pyrazol-4-yl)amino]-4-{[(2-fluoro-6-methoxyphenyl)methyl]amino}pyrimidine-5-carboxamide
null
null
null
InChI=1S/C12H13NOS/c13-12(14)10-5-3-9(4-6-10)8-11-2-1-7-15-11/h3-6,8H,1-2,7H2,(H2,13,14)/b11-8-
ADEVZAWLDFJMHO-FLIBITNWSA-N
C1C/C(=C/C2=CC=C(C=C2)C(=O)N)/SC1
C12H13NOS
C1CC(=CC2=CC=C(C=C2)C(=O)N)SC1
4-[(Z)-thiolan-2-ylidenemethyl]benzamide
4-{[(2Z)-thiolan-2-ylidene]methyl}benzamide
null
null
null
InChI=1S/C40H60N12O15S/c1-18(2)11-22(49-38(64)25(14-29(43)54)51-37(63)24(13-28(42)53)48-33(59)19(3)46-34(60)21(41)9-10-32(57)58)35(61)45-16-31(56)47-23(12-20-7-5-4-6-8-20)36(62)50-26(15-30(44)55)39(65)52-27(17-68)40(66)67/h4-8,18-19,21-27,68H,9-17,41H2,1-3H3,(H2,42,53)(H2,43,54)(H2,44,55)(H,45,61)(H,46,60)(H,47,56)(H,4...
ADEWQMZOSUNDPY-FNRPHRCSSA-N
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(O)=O)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(O)=O
C40H60N12O15S
null
null
(4S)-4-amino-4-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-[({[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}ethyl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)carbamoyl]-3-methylbutyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C16H17F3N2O3S/c1-9-8-20-15(24-9)21-14(22)11-4-5-12(16(17,18)19)13(10(11)2)25-7-6-23-3/h4-5,8H,6-7H2,1-3H3,(H,20,21,22)
ADEXGKOANHSPSU-UHFFFAOYSA-N
COCCSC1=C(C=CC(C(=O)NC2=NC=C(C)O2)=C1C)C(F)(F)F
C16H17F3N2O3S
null
null
3-[(2-methoxyethyl)sulfanyl]-2-methyl-N-(5-methyl-1,3-oxazol-2-yl)-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C20H20BrN7O2/c1-12(2)18-22-19(24-23-18)13-7-9-14(10-8-13)30-11-15-16(21)5-4-6-17(15)28-20(29)27(3)25-26-28/h4-10,12H,11H2,1-3H3,(H,22,23,24)
ADEYKZBHSUQEMH-UHFFFAOYSA-N
CC(C)C1=NN=C(N1)C1=CC=C(OCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)C=C1
C20H20BrN7O2
null
null
1-[3-bromo-2-({4-[5-(propan-2-yl)-4H-1,2,4-triazol-3-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H21N7O2S/c1-22(2,21(31)24-15-6-7-15)25-18(30)20-27-26-19(32-20)13-5-8-17-14(10-13)12-29(28-17)16-4-3-9-23-11-16/h3-5,8-12,15H,6-7H2,1-2H3,(H,24,31)(H,25,30)
ADFCCJAZQHITMX-UHFFFAOYSA-N
CC(C)(NC(=O)C1=NN=C(S1)C1=CC2=CN(N=C2C=C1)C1=CN=CC=C1)C(=O)NC1CC1
C22H21N7O2S
null
null
N-cyclopropyl-2-methyl-2-({5-[2-(pyridin-3-yl)-2H-indazol-5-yl]-1,3,4-thiadiazol-2-yl}formamido)propanamide
null
null
null
InChI=1S/C16H18N2O3/c1-4-14-17-10(2)13(15(19)18-14)9-11-6-5-7-12(8-11)16(20)21-3/h5-8H,4,9H2,1-3H3,(H,17,18,19)
ADFFROHPWDRNFS-UHFFFAOYSA-N
CCC1=NC(=C(C(=O)N1)CC2=CC(=CC=C2)C(=O)OC)C
C16H18N2O3
CCC1=NC(=C(C(=O)N1)CC2=CC(=CC=C2)C(=O)OC)C
methyl 3-[(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]benzoate
methyl 3-[(2-ethyl-6-methyl-4-oxo-1,4-dihydropyrimidin-5-yl)methyl]benzoate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000321","CHEMONTID:0000291","CHEMONTID:0002202","CHEMONTID:0003890","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Benzoate ester",...
{"cn":1,"ep":2}
null
InChI=1S/C40H51N6O8PSi/c1-25-22-45(39(49)43-37(25)47)33-21-31(32(53-33)24-52-56(7,8)40(2,3)4)54-55(51-6)46-29-17-13-12-16-27(29)28-20-30(38(48)50-5)44(23-26-14-10-9-11-15-26)35(34(28)46)36-41-18-19-42-36/h9-19,22,30-33,35H,20-21,23-24H2,1-8H3,(H,41,42)(H,43,47,49)/t30-,31-,32+,33+,35-,55?/m0/s1
ADFIYDSHOXLYQJ-GXXXUKLMSA-N
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[Si](C)(C)C(C)(C)C)OP(N3C4=CC=CC=C4C5=C3[C@H](N([C@@H](C5)C(=O)OC)CC6=CC=CC=C6)C7=NC=CN7)OC
C40H51N6O8PSi
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO[Si](C)(C)C(C)(C)C)OP(N3C4=CC=CC=C4C5=C3C(N(C(C5)C(=O)OC)CC6=CC=CC=C6)C7=NC=CN7)OC
methyl (1S,3S)-2-benzyl-9-[[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methoxyphosphanyl]-1-(1H-imidazol-2-yl)-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylate
methyl (1S,3S)-2-benzyl-9-({[(2R,3S,5R)-2-{[(tert-butyldimethylsilyl)oxy]methyl}-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl]oxy}(methoxy)phosphanyl)-1-(1H-imidazol-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
{"alternativeParents":["CHEMONTID:0001140","CHEMONTID:0000394","CHEMONTID:0001914","CHEMONTID:0004196","CHEMONTID:0002673","CHEMONTID:0000185","CHEMONTID:0001227","CHEMONTID:0003899","CHEMONTID:0000291","CHEMONTID:0002257","CHEMONTID:0002202","CHEMONTID:0003890","CHEMONTID:0004479","CHEMONTID:0001967","CHEMONTID:000414...
null
null
InChI=1S/C17H14F4N6O7S/c1-8-24-27(16-22-11(33-14(18)19)7-12(23-16)34-15(20)21)17(29)26(8)25-35(30,31)10-6-4-3-5-9(10)13(28)32-2/h3-7,14-15,25H,1-2H3
ADFJIBRKGHKDCD-UHFFFAOYSA-N
COC(=O)C1=C(C=CC=C1)[S](=O)(=O)NN1C(C)=NN(C1=O)C1=NC(OC(F)F)=CC(OC(F)F)=N1
C17H14F4N6O7S
COC(=O)C1=C(C=CC=C1)S(=O)(=O)NN1C(C)=NN(C1=O)C1=NC(OC(F)F)=CC(OC(F)F)=N1
null
methyl 2-({1-[4,6-bis(difluoromethoxy)pyrimidin-2-yl]-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl}sulfamoyl)benzoate
null
null
null
InChI=1S/C30H44FNO5S/c1-30(2,3)37-29(33)16-14-12-10-8-6-4-5-7-9-11-13-15-24-23-26(19-22-28(24)31)36-25-17-20-27(21-18-25)38(32,34)35/h17-23H,4-16H2,1-3H3,(H2,32,34,35)
ADFJOGOOVMKGQY-UHFFFAOYSA-N
CC(C)(C)OC(=O)CCCCCCCCCCCCCC1=C(C=CC(=C1)OC2=CC=C(C=C2)S(=O)(=O)N)F
C30H44FNO5S
CC(C)(C)OC(=O)CCCCCCCCCCCCCC1=C(C=CC(=C1)OC2=CC=C(C=C2)S(=O)(=O)N)F
tert-butyl 14-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]tetradecanoate
tert-butyl 14-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]tetradecanoate
null
null
null
InChI=1S/C14H30N2O2/c1-4-5-6-8-11-15-14(17)18-13-10-7-9-12-16(2)3/h4-13H2,1-3H3,(H,15,17)
ADFOEJPHBCZZRK-UHFFFAOYSA-N
CCCCCCNC(=O)OCCCCCN(C)C
C14H30N2O2
null
null
5-(dimethylamino)pentyl N-hexylcarbamate
null
null
null
InChI=1S/C25H18NO.ClHO4/c1-2-7-18(8-3-1)22-17-23-21-11-5-4-9-19(21)12-14-25(23)27-24(22)15-13-20-10-6-16-26-20;2-1(3,4)5/h1-17,26H;(H,2,3,4,5)/q+1;/p-1
ADFOQUSQVZFPGY-UHFFFAOYSA-M
[O-][Cl](=O)(=O)=O.N1C=CC=C1C=CC1=[O+]C2=CC=C3C=CC=CC3=C2C=C1C1=CC=CC=C1
C25H18ClNO5
null
null
2-phenyl-3-[2-(1H-pyrrol-2-yl)ethenyl]-4λ⁴-benzo[f]chromen-4-ylium perchlorate
null
null
null
InChI=1S/C21H13FN4O2/c1-2-7-28-21(27)9-18(15-3-5-17(11-24)26-13-15)19(12-25)14-4-6-20(22)16(8-14)10-23/h3-6,8,13,18-19H,9H2,1H3/t18-,19+/m1/s1
ADFRIZKUQFGXNZ-MOPGFXCFSA-N
CC#COC(=O)C[C@@H]([C@@H](C#N)C1=CC(C#N)=C(F)C=C1)C1=CN=C(C=C1)C#N
C21H13FN4O2
null
null
prop-1-yn-1-yl (3S,4R)-4-cyano-4-(3-cyano-4-fluorophenyl)-3-(6-cyanopyridin-3-yl)butanoate
null
null
null
InChI=1S/C76H125N23O18/c1-6-42(2)60(97-70(111)56(38-48-40-85-41-87-48)95-68(109)55(37-47-24-11-8-12-25-47)93-66(107)52(30-21-35-86-76(83)84)91-73(114)61(44(4)101)98-71(112)59(82)43(3)100)72(113)99-62(45(5)102)74(115)90-51(28-15-19-33-79)63(104)88-50(27-14-18-32-78)65(106)96-57(39-58(81)103)69(110)94-54(36-46-22-9-7-10-...
ADFULKVOKWLPEQ-SXWQOVTJSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O
C76H125N23O18
null
null
(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S,3R)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-hydroxybutanamido]-5-carbamimidamidopentanamido]-3-phenylpropanamido]-3-(1H-imidazol-5-yl)propanamido]-3-methylpentanamido]-3-hydroxybutanamido]...
null
null
null
InChI=1S/C25H22ClF2N3/c1-3-16-31(2)30-24(25(27,28)21-10-7-15-29-18-21)22-14-13-20(17-23(22)26)12-11-19-8-5-4-6-9-19/h4-10,13-15,17-18H,3,16H2,1-2H3
ADFVMXCTMJABBR-UHFFFAOYSA-N
CCCN(C)N=C(C1=C(Cl)C=C(C=C1)C#CC1=CC=CC=C1)C(F)(F)C1=CN=CC=C1
C25H22ClF2N3
null
null
3-{2-[2-chloro-4-(2-phenylethynyl)phenyl]-1,1-difluoro-2-(2-methyl-2-propylhydrazin-1-ylidene)ethyl}pyridine
null
null
null
InChI=1S/C22H19N3O2S/c1-14-6-3-4-7-16(14)13-25-15(2)23-19-10-9-17(12-18(19)22(25)27)24-21(26)20-8-5-11-28-20/h3-12H,13H2,1-2H3,(H,24,26)
ADFVSNKZDSHBEK-UHFFFAOYSA-N
CC1=NC2=CC=C(NC(=O)C3=CC=CS3)C=C2C(=O)N1CC1=C(C)C=CC=C1
C22H19N3O2S
null
null
N-{2-methyl-3-[(2-methylphenyl)methyl]-4-oxo-3,4-dihydroquinazolin-6-yl}thiophene-2-carboxamide
null
null
null
InChI=1S/C16H10Cl2F6N4O3S/c1-3-4-26-14(29)10-12(32(30,31)16(22,23)24)13(25-2)28(27-10)11-8(17)5-7(6-9(11)18)15(19,20)21/h1,5-6,25H,4H2,2H3,(H,26,29)
ADFYTKXCFYWEKU-UHFFFAOYSA-N
CNC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C(=O)NCC#C)[S](=O)(=O)C(F)(F)F
C16H10Cl2F6N4O3S
null
null
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-N-(prop-2-yn-1-yl)-4-trifluoromethanesulfonyl-1H-pyrazole-3-carboxamide
null
null
null
InChI=1S/C19H16FN3O5S/c1-22-16(24)19(14-8-10-15(20)11-9-14)18(17(25)28-2,13-6-4-3-5-7-13)21-12-23(19)29(22,26)27/h3-12H,1-2H3/t18-,19+/m1/s1
ADFZMGYHQWZBBH-MOPGFXCFSA-N
COC(=O)[C@]1(N=CN2[C@]1(C(=O)N(C)[S]2(=O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
C19H16FN3O5S
null
null
methyl (3aR,4S)-3a-(4-fluorophenyl)-2-methyl-1,1,3-trioxo-4-phenyl-2H,3H,3aH,4H-1λ⁶-imidazo[1,5-b][1,2,5]thiadiazole-4-carboxylate
null
null
null
InChI=1S/C41H69N13O18/c1-17(2)13-22(34(65)49-23(14-27(43)58)35(66)53-31(19(4)57)39(70)54-12-6-8-26(54)40(71)72)48-37(68)25(16-55)51-38(69)30(18(3)56)52-36(67)24(15-29(61)62)50-33(64)21(9-10-28(59)60)47-32(63)20(42)7-5-11-46-41(44)45/h17-26,30-31,55-57H,5-16,42H2,1-4H3,(H2,43,58)(H,47,63)(H,48,68)(H,49,65)(H,50,64)(H,51...
ADGNRBTYGQTDDK-DDXYZSKWSA-N
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(O)=O
C41H69N13O18
null
null
(2S)-1-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-4-carboxybutanamido]-3-carboxypropanamido]-3-hydroxybutanamido]-3-hydroxypropanamido]-4-methylpentanamido]-3-carbamoylpropanamido]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C17H21N3O3S/c1-6-7-14-18-19-16(24-14)12-8-10(2)11(3)13(9-12)15(20-23-5)17(21)22-4/h8-9H,6-7H2,1-5H3
ADGOXLXHPIUEEK-UHFFFAOYSA-N
CCCC1=NN=C(S1)C1=CC(C)=C(C)C(=C1)C(=NOC)C(=O)OC
C17H21N3O3S
null
null
methyl 2-[2,3-dimethyl-5-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl]-2-(methoxyimino)acetate
null
null
null
InChI=1S/C28H36N2O4S/c1-2-3-4-5-6-7-8-9-10-11-14-22-17-19-23(20-18-22)29-30-26-21-27(35(32,33)34)24-15-12-13-16-25(24)28(26)31/h12-13,15-21,31H,2-11,14H2,1H3,(H,32,33,34)
ADGQCHHFFQUXMT-UHFFFAOYSA-N
CCCCCCCCCCCCC1=CC=C(C=C1)N=NC1=C(O)C2=C(C=CC=C2)C(=C1)[S](O)(=O)=O
C28H36N2O4S
null
null
3-[2-(4-dodecylphenyl)diazen-1-yl]-4-hydroxynaphthalene-1-sulfonic acid
null
null
null
InChI=1S/C39H66N12O16/c1-17(2)29(49-35(62)24(16-53)47-33(60)21(13-26(42)54)45-31(58)19(41)12-28(56)57)37(64)50-30(18(3)4)38(65)51-11-7-9-25(51)36(63)48-23(15-52)34(61)46-22(14-27(43)55)32(59)44-20(39(66)67)8-5-6-10-40/h17-25,29-30,52-53H,5-16,40-41H2,1-4H3,(H2,42,54)(H2,43,55)(H,44,59)(H,45,58)(H,46,61)(H,47,60)(H,48,6...
ADGRXBIYHBCNRQ-WVUXEFKWSA-N
CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(O)=O
C39H66N12O16
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-3-carbamoylpropanamido]-3-hydroxypropanamido]-3-methylbutanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-3-carbamoylpropanamido]hexanoic acid
null
null
null