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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/C20H23N3OS/c1-15(16-8-4-2-5-9-16)14-22-20-23-19(24)18(25-20)12-13-21-17-10-6-3-7-11-17/h2-11,15,18,21H,12-14H2,1H3,(H,22,23,24)/t15-,18?/m1/s1
AXCGQJBCWHKEJA-NNJIEVJOSA-N
C[C@H](CN=C1NC(=O)C(S1)CCNC2=CC=CC=C2)C3=CC=CC=C3
C20H23N3OS
CC(CN=C1NC(=O)C(S1)CCNC2=CC=CC=C2)C3=CC=CC=C3
5-(2-anilinoethyl)-2-[(2S)-2-phenylpropyl]imino-1,3-thiazolidin-4-one
5-[2-(phenylamino)ethyl]-2-{[(2S)-2-phenylpropyl]amino}-4,5-dihydro-1,3-thiazol-4-one
{"alternativeParents":["CHEMONTID:0000284","CHEMONTID:0002458","CHEMONTID:0000229","CHEMONTID:0003091","CHEMONTID:0001232","CHEMONTID:0000347","CHEMONTID:0003633","CHEMONTID:0003152","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0003924","intermediateNodes":[...
{"tw":1,"us":1,"wo":2}
null
InChI=1S/C22H22BrClN2O3/c1-6-18-20(15-8-7-13(28-4)10-16(15)23)21(26(3)25-18)22(27)19-12(2)9-14(29-5)11-17(19)24/h6-11,22,27H,1H2,2-5H3
AXCIQMTVLAWAQT-UHFFFAOYSA-N
COC1=CC(Br)=C(C=C1)C1=C(C(O)C2=C(C)C=C(OC)C=C2Cl)N(C)N=C1C=C
C22H22BrClN2O3
null
null
[4-(2-bromo-4-methoxyphenyl)-3-ethenyl-1-methyl-1H-pyrazol-5-yl](2-chloro-4-methoxy-6-methylphenyl)methanol
null
null
null
InChI=1S/C21H22Br2N2OS/c1-4-7-12-8-9-14-15(10-13(22)11-16(14)23)18(12)19-20(26)17(5-2)24-25(6-3)21(19)27/h8-11,26H,4-7H2,1-3H3
AXCJQUKROJACTJ-UHFFFAOYSA-N
CCCC1=C(C2=C(C=C1)C(Br)=CC(Br)=C2)C1=C(O)C(CC)=NN(CC)C1=S
C21H22Br2N2OS
null
null
4-(5,7-dibromo-2-propylnaphthalen-1-yl)-2,6-diethyl-5-hydroxy-2,3-dihydropyridazine-3-thione
null
null
null
InChI=1S/C27H28F3N5O3.C2HF3O2/c1-32(23(36)17-33-14-3-4-15-33)18-5-7-19(8-6-18)34-16-13-22-24(26(34)37)35(31-25(22)27(28,29)30)20-9-11-21(38-2)12-10-20;3-2(4,5)1(6)7/h5-12H,3-4,13-17H2,1-2H3;(H,6,7)
AXCLJMBXUTVMAJ-UHFFFAOYSA-N
OC(=O)C(F)(F)F.COC1=CC=C(C=C1)N1N=C(C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N(C)C(=O)CN1CCCC1)C(F)(F)F
C29H29F6N5O5
CN(C1=CC=C(C=C1)N2CCC3=C(C2=O)N(N=C3C(F)(F)F)C4=CC=C(C=C4)OC)C(=O)CN5CCCC5.C(=O)(C(F)(F)F)O
N-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]phenyl]-N-methyl-2-pyrrolidin-1-ylacetamide;2,2,2-trifluoroacetic acid
N-{4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]phenyl}-N-methyl-2-(pyrrolidin-1-yl)acetamide; trifluoroacetic acid
{"alternativeParents":["CHEMONTID:0000060","CHEMONTID:0000285","CHEMONTID:0003999","CHEMONTID:0004817","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0003449","CHEMONTID:0004144","CHEMONTID:0003000","CHEMONTID:0001664","CHEMONTID:0000160","CHEMONTID:0002239","CHEMONTID:000120...
{"us":2,"wo":2}
null
InChI=1S/C23H21F2N5O3/c1-29-13-16(21(28-29)22(24)25)23(31)27-17-8-5-4-7-14(17)15-11-20(33-3)18(12-19(15)32-2)30-10-6-9-26-30/h4-13,22H,1-3H3,(H,27,31)
AXCMEQCDWOMRCC-UHFFFAOYSA-N
COC1=CC(=C(OC)C=C1N1C=CC=N1)C1=C(NC(=O)C2=CN(C)N=C2C(F)F)C=CC=C1
C23H21F2N5O3
null
null
3-(difluoromethyl)-N-[2',5'-dimethoxy-4'-(1H-pyrazol-1-yl)-[1,1'-biphenyl]-2-yl]-1-methyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C23H19F7N6O3S/c1-11-8-17(15(24)9-12(11)18-19(38-4)20(34(2)31-18)39-23(28,29)30)40-10-13-14(22(25,26)27)6-5-7-16(13)36-21(37)35(3)32-33-36/h5-9H,10H2,1-4H3
AXCMPNHNXQMVEC-UHFFFAOYSA-N
COC1=C(OC(F)(F)F)N(C)N=C1C1=C(C)C=C(SCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C(F)=C1
C23H19F7N6O3S
null
null
1-{2-[({2-fluoro-4-[4-methoxy-1-methyl-5-(trifluoromethoxy)-1H-pyrazol-3-yl]-5-methylphenyl}sulfanyl)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H27O3P/c1-4-16-18(15,17-5-2)12-11-13(3)14-9-7-6-8-10-14/h11,14H,4-10,12H2,1-3H3/b13-11-
AXCNVEWRNZHRFZ-QBFSEMIESA-N
CCO[P](=O)(C\C=C(\C)C1CCCCC1)OCC
C14H27O3P
CCOP(=O)(CC=C(C)C1CCCCC1)OCC
null
diethyl [(2Z)-3-cyclohexylbut-2-en-1-yl]phosphonate
null
null
null
InChI=1S/C33H48N2O7/c1-7-10-24(9-3)35(17-8-2)30(36)22-34-21-28(23-11-13-25(40-5)14-12-23)31(33(37)38)32(34)27-16-15-26(41-6)20-29(27)42-19-18-39-4/h11-16,20,24,28,31-32H,7-10,17-19,21-22H2,1-6H3,(H,37,38)/t24?,28-,31-,32+/m1/s1
AXCQNUALLHEYRO-UQKBOJEOSA-N
CCCC(CC)N(CCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=C(OCCOC)C=C(OC)C=C1)C(O)=O)C1=CC=C(OC)C=C1
C33H48N2O7
null
null
(2R,3R,4S)-1-{[(hexan-3-yl)(propyl)carbamoyl]methyl}-2-[4-methoxy-2-(2-methoxyethoxy)phenyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C22H28O5/c1-14(2)18-11-10-15(3)12-19(18)25-21(24)22(17-8-6-5-7-9-17)26-16(4)13-20(23)27-22/h5-9,13-15,18-19H,10-12H2,1-4H3/t15-,18+,19-,22-/m1/s1
AXCRTTFQKZIBDG-TWSMVNEUSA-N
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@]1(OC(C)=CC(=O)O1)C1=CC=CC=C1
C22H28O5
CC(C)C1CCC(C)CC1OC(=O)C1(OC(C)=CC(=O)O1)C1=CC=CC=C1
null
(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl (2R)-6-methyl-4-oxo-2-phenyl-2,4-dihydro-1,3-dioxine-2-carboxylate
null
null
null
InChI=1S/C23H18ClN3O4/c1-15-7-9-16(10-8-15)19(12-22(28)31-18-5-3-2-4-6-18)21(13-25)20-11-17(27(29)30)14-26-23(20)24/h2-11,14,19,21H,12H2,1H3/t19-,21-/m0/s1
AXCSBZFXZJBGJU-FPOVZHCZSA-N
CC1=CC=C(C=C1)[C@H](CC(=O)OC1=CC=CC=C1)[C@H](C#N)C1=C(Cl)N=CC(=C1)[N](=O)=O
C23H18ClN3O4
null
null
phenyl (3R,4S)-4-(2-chloro-5-nitropyridin-3-yl)-4-cyano-3-(4-methylphenyl)butanoate
null
null
null
InChI=1S/C58H94N16O22S2/c1-9-28(8)46(74-54(91)37(18-44(82)83)68-51(88)34(15-26(4)5)66-47(84)30(59)22-97)57(94)70-36(17-43(80)81)53(90)64-32(11-13-42(78)79)50(87)72-39(23-98)55(92)65-31(10-12-40(60)76)49(86)67-33(14-25(2)3)48(85)62-20-41(77)73-45(27(6)7)56(93)69-35(16-29-19-61-24-63-29)52(89)71-38(21-75)58(95)96/h19,24-...
AXCYDDPIIHOIQU-KINDEIJMSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CO)C(O)=O
C58H94N16O22S2
null
null
(4S)-4-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2R)-2-amino-3-sulfanylpropanamido]-4-methylpentanamido]-3-carboxypropanamido]-3-methylpentanamido]-3-carboxypropanamido]-4-{[(1R)-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-methylpropyl...
null
null
null
InChI=1S/C22H19F2N7O5S/c1-2-37(35,36)21-19(26-17-9-13(5-8-27(17)21)29-11-14(10-25-29)31(33)34)28-12-22(6-7-22)30-15(18(23)24)3-4-16(30)20(28)32/h3-5,8-11,18H,2,6-7,12H2,1H3
AXCZCPBZMWUPPP-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(C=CN12)N1C=C(C=N1)[N](=O)=O)N1CC2(CC2)N2C(=CC=C2C1=O)C(F)F
C22H19F2N7O5S
null
null
6'-(difluoromethyl)-2'-[3-(ethanesulfonyl)-7-(4-nitro-1H-pyrazol-1-yl)imidazo[1,2-a]pyridin-2-yl]-2',3'-dihydro-1'H-spiro[cyclopropane-1,4'-pyrrolo[1,2-a]pyrazin]-1'-one
null
null
null
InChI=1S/C19H22N2O2S/c1-4-23-19(22)18(16-8-6-5-7-9-16)21-20-14(2)15-10-12-17(24-3)13-11-15/h5-14,20H,4H2,1-3H3/b21-18-
AXDACCXORIVLFW-UZYVYHOESA-N
CCOC(=O)C(=N/NC(C)C1=CC=C(SC)C=C1)\C1=CC=CC=C1
C19H22N2O2S
null
null
ethyl (2Z)-2-(2-{1-[4-(methylsulfanyl)phenyl]ethyl}hydrazin-1-ylidene)-2-phenylacetate
null
null
null
InChI=1S/C6H9N3/c7-3-5-4-9-2-1-6(5)8/h5,8-9H,1-2,4H2
AXDAIIMFNFQFTD-UHFFFAOYSA-N
C1CNCC(C1=N)C#N
C6H9N3
C1CNCC(C1=N)C#N
4-iminopiperidine-3-carbonitrile
4-iminopiperidine-3-carbonitrile
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001673","CHEMONTID:0000362","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Piperidine","Ketimine","Azacycle","Secondary amine","Nitrile","Carbonitrile","Secondary aliphatic amine","Organic ni...
{"se":1,"sg":1,"ch":1,"wo":1,"ep":1,"gb":2,"fr":1,"ca":1,"us":3}
null
InChI=1S/C26H23F5N4O4S/c1-4-37-22-18(13-40-23(22)39-26(29,30)31)15-8-9-21(14(2)10-15)38-12-17-16(19-11-25(19,27)28)6-5-7-20(17)35-24(36)34(3)32-33-35/h5-10,13,19H,4,11-12H2,1-3H3
AXDAJLQBXXECLI-UHFFFAOYSA-N
CCOC1=C(OC(F)(F)F)SC=C1C1=CC(C)=C(OCC2=C(C=CC=C2N2N=NN(C)C2=O)C2CC2(F)F)C=C1
C26H23F5N4O4S
null
null
1-[3-(2,2-difluorocyclopropyl)-2-({4-[4-ethoxy-5-(trifluoromethoxy)thiophen-3-yl]-2-methylphenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H13ClF2N2O3/c1-23-9-10-7-19-8-14(16)13(10)6-15(17,18)11-2-4-12(5-3-11)20(21)22/h2-5,7-8H,6,9H2,1H3
AXDBAFGDUUBDQI-UHFFFAOYSA-N
COCC1=CN=CC(Cl)=C1CC(F)(F)C1=CC=C(C=C1)[N](=O)=O
C15H13ClF2N2O3
null
null
3-chloro-4-[2,2-difluoro-2-(4-nitrophenyl)ethyl]-5-(methoxymethyl)pyridine
null
null
null
InChI=1S/C20H19BrNOP/c1-16(17-9-8-10-18(21)15-17)22-24(23,19-11-4-2-5-12-19)20-13-6-3-7-14-20/h2-16H,1H3,(H,22,23)
AXDBYVHCIBEBQO-UHFFFAOYSA-N
CC(N[P](=O)(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC(Br)=CC=C1
C20H19BrNOP
null
null
[1-(3-bromophenyl)ethyl](diphenylphosphoroso)amine
null
null
null
InChI=1S/C14H10FN5O3S/c1-7-11(19-20-24-7)12-13(10(3-4-16-12)22-8(2)21)23-14-17-5-9(15)6-18-14/h3-6H,1-2H3
AXDFBMQQRGLNSR-UHFFFAOYSA-N
CC(=O)OC1=CC=NC(C2=C(C)SN=N2)=C1OC1=NC=C(F)C=N1
C14H10FN5O3S
null
null
3-[(5-fluoropyrimidin-2-yl)oxy]-2-(5-methyl-1,2,3-thiadiazol-4-yl)pyridin-4-yl acetate
null
null
null
InChI=1S/C152H231N43O46S3/c1-73(2)54-95(179-131(221)94(48-53-244-14)175-144(234)108(71-243)189-150(240)123(81(12)200)194-143(233)106(69-196)188-135(225)96(55-74(3)4)180-139(229)101(61-112(157)205)172-116(209)68-165-127(217)107(70-242)170-82(13)201)126(216)164-67-115(208)171-89(38-28-51-163-152(160)161)128(218)182-99(58...
AXDFUGVTTRVMHC-SDZSGQINSA-N
CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C...
C152H231N43O46S3
null
null
(3S)-3-[(2S,3R)-2-[(2S)-6-amino-2-{[(2S)-1-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-{2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-3-carbamoyl-2-{2-[(2R)-2-acetamido-3-sulfanylpropanamido]acetamido}propanamido]-4-methylp...
null
null
null
InChI=1S/C32H14Cl4N2O4/c33-24-22-23(25(34)27(36)26(24)35)30(40)21(29(22)39)19-13-12-14-6-5-11-20(28(14)37-19)38-31(41)17-9-3-1-7-15(17)16-8-2-4-10-18(16)32(38)42/h1-13,21H
AXDLFSXVOBWYGP-UHFFFAOYSA-N
ClC1=C2C(=O)C(C(=O)C2=C(Cl)C(Cl)=C1Cl)C1=NC2=C(C=CC=C2N2C(=O)C3=CC=CC=C3C3=CC=CC=C3C2=O)C=C1
C32H14Cl4N2O4
null
null
9-[2-(4,5,6,7-tetrachloro-1,3-dioxo-2,3-dihydro-1H-inden-2-yl)quinolin-8-yl]-9-azatricyclo[9.4.0.0²,⁷]pentadeca-1(15),2,4,6,11,13-hexaene-8,10-dione
null
null
null
InChI=1S/C34H35F2N7O3/c1-4-34(44)40-27-18-28(31(45-3)19-30(27)42-11-9-41(2)10-12-42)39-32-20-33(38-21-37-32)43-29(8-13-46-43)23-7-5-6-22(14-23)24-15-25(35)17-26(36)16-24/h4-7,14-21,29H,1,8-13H2,2-3H3,(H,40,44)(H,37,38,39)/t29-/m1/s1
AXDLKLUXLPHPLO-GDLZYMKVSA-N
CN1CCN(CC1)C2=CC(=C(C=C2NC(=O)C=C)NC3=CC(=NC=N3)N4[C@H](CCO4)C5=CC=CC(=C5)C6=CC(=CC(=C6)F)F)OC
C34H35F2N7O3
CN1CCN(CC1)C2=CC(=C(C=C2NC(=O)C=C)NC3=CC(=NC=N3)N4C(CCO4)C5=CC=CC(=C5)C6=CC(=CC(=C6)F)F)OC
N-[5-[[6-[(3R)-3-[3-(3,5-difluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
N-[5-({6-[(3R)-3-{3',5'-difluoro-[1,1'-biphenyl]-3-yl}-1,2-oxazolidin-2-yl]pyrimidin-4-yl}amino)-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
null
null
null
InChI=1S/C13H21N3/c1-4-16(3)12-6-5-11-7-8-14-9-10(2)13(11)15-12/h5-6,10,14H,4,7-9H2,1-3H3/t10-/m0/s1
AXDMWESRIFBJMW-JTQLQIEISA-N
CCN(C)C1=CC=C2CCNC[C@H](C)C2=N1
C13H21N3
CCN(C)C1=CC=C2CCNCC(C)C2=N1
(9S)-N-ethyl-N,9-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-amine
(9S)-N-ethyl-N,9-dimethyl-5H,6H,7H,8H,9H-pyrido[2,3-d]azepin-2-amine
null
{"jp":1,"wo":1,"ep":1,"ca":1,"us":1}
null
InChI=1S/C23H25FN4O10/c1-12(30)25-20-17(31)10-23(22(33)34,38-21(20)19(24)18(32)11-29)37-16-8-4-14(5-9-16)27-26-13-2-6-15(7-3-13)28(35)36/h2-9,17-21,29,31-32H,10-11H2,1H3,(H,25,30)(H,33,34)/t17-,18+,19+,20+,21-,23+/m0/s1
AXDMYBSIUQDDFK-YEVKTWKVSA-N
[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC1=CC=C(C=C1)N=NC1=CC=C(C=C1)[N](=O)=O)C(O)=O)[C@H](F)[C@H](O)CO
C23H25FN4O10
null
null
(2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1-fluoro-2,3-dihydroxypropyl]-4-hydroxy-2-{4-[2-(4-nitrophenyl)diazen-1-yl]phenoxy}oxane-2-carboxylic acid
null
null
null
InChI=1S/C22H25ClN6O/c1-16-11-20(27-22(26-16)28-10-8-24-15-28)29-9-3-2-7-19(29)13-21(30)25-14-17-5-4-6-18(23)12-17/h4-6,8,10-12,15,19H,2-3,7,9,13-14H2,1H3,(H,25,30)
AXDVSFOWOOHHRO-UHFFFAOYSA-N
CC1=CC(=NC(=N1)N2C=CN=C2)N3CCCCC3CC(=O)NCC4=CC(=CC=C4)Cl
C22H25ClN6O
CC1=CC(=NC(=N1)N2C=CN=C2)N3CCCCC3CC(=O)NCC4=CC(=CC=C4)Cl
N-[(3-chlorophenyl)methyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide
N-[(3-chlorophenyl)methyl]-2-{1-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]piperidin-2-yl}acetamide
{"alternativeParents":["CHEMONTID:0003901","CHEMONTID:0001099","CHEMONTID:0001262","CHEMONTID:0000195","CHEMONTID:0002311","CHEMONTID:0003886","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
{"ca":1,"ep":1,"gb":3,"us":19,"wo":1}
null
InChI=1S/C22H24F2N2O4/c1-13-11-25(21(27)17-7-5-15(29-3)9-19(17)23)12-14(2)26(13)22(28)18-8-6-16(30-4)10-20(18)24/h5-10,13-14H,11-12H2,1-4H3
AXEACVXVOQJBDU-UHFFFAOYSA-N
COC1=CC(F)=C(C=C1)C(=O)N1CC(C)N(C(C)C1)C(=O)C1=C(F)C=C(OC)C=C1
C22H24F2N2O4
COc1ccc(C(=O)N2CC(C)N(C(=O)c3ccc(OC)cc3F)C(C)C2)c(F)c1
[4-(2-fluoro-4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
1,4-bis(2-fluoro-4-methoxybenzoyl)-2,6-dimethylpiperazine
{"alternativeParents":["CHEMONTID:0000178","CHEMONTID:0000138","CHEMONTID:0000321","CHEMONTID:0004113","CHEMONTID:0004742","CHEMONTID:0001100","CHEMONTID:0000128","CHEMONTID:0001031","CHEMONTID:0000189","CHEMONTID:0003888","CHEMONTID:0001664","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:000415...
null
null
InChI=1S/C13H16N2.C6H3N3O7/c1-3-15(4-2)13-9-10-14-12-8-6-5-7-11(12)13;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h5-10H,3-4H2,1-2H3;1-2,10H
AXEBOJKOLZJPQI-UHFFFAOYSA-N
CCN(CC)C1=CC=NC2=C1C=CC=C2.OC1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)[N](=O)=O
C19H19N5O7
null
null
2,4,6-trinitrophenol; N,N-diethylquinolin-4-amine
null
null
null
InChI=1S/C12H7N3O3S2/c16-9-7-4-2-1-3-6(7)8(10(17)18-9)5-13-11-14-15-12(19)20-11/h1-5H,(H,13,14)(H,15,19)
AXECGHYCOBVEAS-UHFFFAOYSA-N
O=C1OC(=O)C2=CC=CC=C2C1=CNC1=NNC(=S)S1
C12H7N3O3S2
null
null
4-{[(5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)amino]methylidene}-3,4-dihydro-1H-2-benzopyran-1,3-dione
null
null
null
InChI=1S/C22H19ClF2N2O4/c1-30-22(29)17-10-27-9-16(21(17)25)15(8-26)14(7-20(28)31-11-12-2-3-12)13-4-5-18(23)19(24)6-13/h4-6,9-10,12,14-15H,2-3,7,11H2,1H3/t14-,15+/m1/s1
AXEDMVXOZLVFPI-CABCVRRESA-N
COC(=O)C1=C(F)C(=CN=C1)[C@@H](C#N)[C@H](CC(=O)OCC1CC1)C1=CC(F)=C(Cl)C=C1
C22H19ClF2N2O4
null
null
methyl 5-[(1S,2S)-2-(4-chloro-3-fluorophenyl)-1-cyano-4-(cyclopropylmethoxy)-4-oxobutyl]-4-fluoropyridine-3-carboxylate
null
null
null
InChI=1S/C8H9NOS.Na/c10-9-8(11)6-7-4-2-1-3-5-7;/h1-5,10H,6H2,(H,9,11);
AXEHCUKLANFABO-UHFFFAOYSA-N
[Na].ONC(=S)CC1=CC=CC=C1
C8H9NNaOS
null
null
N-hydroxy-2-phenylethanethioamide sodium
null
null
null
InChI=1S/C23H23BrClN/c24-21-15-8-7-14-20(21)22(16-9-17-25)26-23(18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-8,10-15,22-23,26H,9,16-17H2
AXEMJYZVFADYOE-UHFFFAOYSA-N
ClCCCC(NC(C1=CC=CC=C1)C1=CC=CC=C1)C1=C(Br)C=CC=C1
C23H23BrClN
ClCCCC(NC(C1=CC=CC=C1)C1=CC=CC=C1)C1=C(Br)C=CC=C1
null
[1-(2-bromophenyl)-4-chlorobutyl](diphenylmethyl)amine
null
null
null
InChI=1S/C13H10O3S/c1-8(14)11-12(15)10(17-13(11)16)7-9-5-3-2-4-6-9/h2-7,11H,1H3
AXESDJCDBDUBMH-UHFFFAOYSA-N
CC(=O)C1C(=O)C(=CC2=CC=CC=C2)SC1=O
C13H10O3S
CC(=O)C1C(=O)C(=CC2=CC=CC=C2)SC1=O
3-acetyl-5-benzylidenethiolane-2,4-dione
3-acetyl-5-(phenylmethylidene)thiolane-2,4-dione
{"alternativeParents":["CHEMONTID:0002279","CHEMONTID:0000233","CHEMONTID:0003873","CHEMONTID:0001214","CHEMONTID:0001200","CHEMONTID:0003487","CHEMONTID:0000265","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003926","intermediateNodes":["CHEMONTID:0000133"],"kingdom":"CHEMONTID:0000000","molecula...
null
null
InChI=1S/C24H25F3N6O2S/c1-6-35-22-15(3)28-32(16(22)4)17-10-11-21(14(2)12-17)36-13-18-19(24(25,26)27)8-7-9-20(18)33-23(34)31(5)29-30-33/h7-12H,6,13H2,1-5H3
AXESYQBYGRNMQV-UHFFFAOYSA-N
CCOC1=C(C)N(N=C1C)C1=CC(C)=C(SCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C1
C24H25F3N6O2S
null
null
1-[2-({[4-(4-ethoxy-3,5-dimethyl-1H-pyrazol-1-yl)-2-methylphenyl]sulfanyl}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C11H16NO2.HI/c1-9(13)14-11-8-6-5-7-10(11)12(2,3)4;/h5-8H,1-4H3;1H/q+1;/p-1
AXEXILQFJNOLLU-UHFFFAOYSA-M
[I-].CC(=O)OC1=C(C=CC=C1)[N+](C)(C)C
C11H16INO2
null
null
2-(acetyloxy)-N,N,N-trimethylanilinium iodide
null
null
null
InChI=1S/C44H48N12O6/c1-8-55-35(16-26(5)51-55)41(59)49-43-47-32-18-29(39(45)57)12-15-34(32)53(43)21-24(3)25(4)22-54-38-33(48-44(54)50-42(60)36-17-27(6)52-56(36)9-2)19-30(40(46)58)20-37(38)62-23-28-10-13-31(61-7)14-11-28/h10-20H,8-9,21-23H2,1-7H3,(H2,45,57)(H2,46,58)(H,47,49,59)(H,48,50,60)/b25-24+
AXEYEKJKBFRLRG-OCOZRVBESA-N
CCN1C(=CC(=N1)C)C(=O)NC2=NC3=C(N2C/C(=C(\C)/CN4C5=C(C=C(C=C5OCC6=CC=C(C=C6)OC)C(=O)N)N=C4NC(=O)C7=CC(=NN7CC)C)/C)C=CC(=C3)C(=O)N
C44H48N12O6
CCN1C(=CC(=N1)C)C(=O)NC2=NC3=C(N2CC(=C(C)CN4C5=C(C=C(C=C5OCC6=CC=C(C=C6)OC)C(=O)N)N=C4NC(=O)C7=CC(=NN7CC)C)C)C=CC(=C3)C(=O)N
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazole-5-carboxamide
1-[(2E)-4-[5-carbamoyl-2-(1-ethyl-3-methyl-1H-pyrazole-5-amido)-1H-1,3-benzodiazol-1-yl]-2,3-dimethylbut-2-en-1-yl]-2-(1-ethyl-3-methyl-1H-pyrazole-5-amido)-7-[(4-methoxyphenyl)methoxy]-1H-1,3-benzodiazole-5-carboxamide
null
null
null
InChI=1S/C20H15F3N2O3/c21-14-4-1-3-12(10-14)9-13-7-8-28-25(20(13)26)17-11-27-19(24-17)18-15(22)5-2-6-16(18)23/h1-6,9-10,17H,7-8,11H2
AXEZLLCNTABGHW-UHFFFAOYSA-N
FC1=CC=CC(C=C2CCON(C3COC(=N3)C3=C(F)C=CC=C3F)C2=O)=C1
C20H15F3N2O3
null
null
2-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]-4-[(3-fluorophenyl)methylidene]-1,2-oxazinan-3-one
null
null
null
InChI=1S/C17H26FNO4/c1-4-22-17(21)8-6-13-5-7-16(15(18)9-13)23-11-14(20)10-19-12(2)3/h5,7,9,12,14,19-20H,4,6,8,10-11H2,1-3H3/t14-/m0/s1
AXFBWQJYWRDHOP-AWEZNQCLSA-N
CCOC(=O)CCC1=CC(=C(C=C1)OC[C@H](CNC(C)C)O)F
C17H26FNO4
CCOC(=O)CCC1=CC(=C(C=C1)OCC(CNC(C)C)O)F
ethyl 3-[3-fluoro-4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate
ethyl 3-{3-fluoro-4-[(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy]phenyl}propanoate
null
null
null
InChI=1S/C56H75N12O24P/c1-3-27(2)47(55(86)65-39(24-46(77)78)53(84)66-40(56(87)88)22-30-8-14-33(71)15-9-30)68-44(74)25-60-49(80)35(16-18-42(58)72)62-52(83)38(23-45(75)76)64-54(85)41(26-92-93(89,90)91)67-51(82)37(21-29-6-12-32(70)13-7-29)63-50(81)36(17-19-43(59)73)61-48(79)34(57)20-28-4-10-31(69)11-5-28/h4-15,27,34-41,47...
AXFCGYPTXHKUGN-RXCRIZHXSA-N
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO[P](O)(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C56H75N12O24P
null
null
(3S)-3-[(2S,3S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-4-carbamoylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-(phosphonooxy)propanamido]-3-carboxypropanamido]-4-carbamoylbutanamido]acetamido}-3-methylpentanamido]-3-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl...
null
null
null
InChI=1S/C45H31NSSe/c1-45(2)39-15-6-3-10-33(39)34-24-22-31(27-40(34)45)46(30-23-25-42-38(26-30)35-11-4-7-16-41(35)47-42)29-20-18-28(19-21-29)32-13-9-14-37-36-12-5-8-17-43(36)48-44(32)37/h3-27H,1-2H3
AXFHGORZTGJWGQ-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=C(C=C1)C1=C2[Se]C3=CC=CC=C3C2=CC=C1)C1=CC=C2SC3=CC=CC=C3C2=C1
C45H31NSSe
null
null
N-(9,9-dimethyl-9H-fluoren-2-yl)-N-(4-{8-selenatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}phenyl)-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-amine
null
null
null
InChI=1S/C23H32ClF3N2O/c1-7-9-29(6)14-28-19-12-18(24)20(11-15(19)8-2)30-21(23(25,26)27)17-10-16(17)13-22(3,4)5/h7,11-12,14,16-17,21H,1,8-10,13H2,2-6H3
AXFINYZZCTZMBU-UHFFFAOYSA-N
CCC1=C(C=C(Cl)C(OC(C2CC2CC(C)(C)C)C(F)(F)F)=C1)N=CN(C)CC=C
C23H32ClF3N2O
null
null
N'-(5-chloro-4-{1-[2-(2,2-dimethylpropyl)cyclopropyl]-2,2,2-trifluoroethoxy}-2-ethylphenyl)-N-methyl-N-(prop-2-en-1-yl)methanimidamide
null
null
null
InChI=1S/C18H16Br3N5O/c1-10-7-12(26-15(20)9-14(19)25-26)8-11(2)13(10)3-4-24-18(27)16-17(21)23-6-5-22-16/h5-9H,3-4H2,1-2H3,(H,24,27)
AXFJOYDJPUIXGR-UHFFFAOYSA-N
CC1=CC(=CC(C)=C1CCNC(=O)C1=NC=CN=C1Br)N1N=C(Br)C=C1Br
C18H16Br3N5O
CC1=CC(=CC(C)=C1CCNC(=O)C1=NC=CN=C1Br)N1N=C(Br)C=C1Br
null
3-bromo-N-{2-[4-(3,5-dibromo-1H-pyrazol-1-yl)-2,6-dimethylphenyl]ethyl}pyrazine-2-carboxamide
null
null
null
InChI=1S/C17H18ClNO/c18-16-8-6-14(7-9-16)17-12-15(10-11-19(17)20)13-4-2-1-3-5-13/h1-9,15,17,20H,10-12H2/t15-,17-/m0/s1
AXFLGXQDIHYMRV-OLKMYRHASA-N
ON1CC[C@@H](C[C@H]1C1=CC=C(Cl)C=C1)C1=CC=CC=C1
C17H18ClNO
ON1CCC(CC1C1=CC=C(Cl)C=C1)C1=CC=CC=C1
null
(2S,4S)-2-(4-chlorophenyl)-4-phenylpiperidin-1-ol
null
null
null
InChI=1S/C16H16F6N2O4/c1-8(15(17,18)19)23-13(25)14(27-3)7-12(24-28-14)9-4-10(16(20,21)22)6-11(5-9)26-2/h4-6,8H,7H2,1-3H3,(H,23,25)
AXFOVAFROYCALW-UHFFFAOYSA-N
COC1=CC(=CC(=C1)C(F)(F)F)C1=NOC(C1)(OC)C(=O)NC(C)C(F)(F)F
C16H16F6N2O4
null
null
5-methoxy-3-[3-methoxy-5-(trifluoromethyl)phenyl]-N-(1,1,1-trifluoropropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
null
null
null
InChI=1S/C21H21Cl2N7O3/c1-4-8-32-18-11-24-19(23)10-17(18)29-13(2)9-20(25-29)33-12-14-15(22)6-5-7-16(14)30-21(31)28(3)26-27-30/h5-7,9-11H,4,8,12H2,1-3H3
AXFPXNYCZSVLNI-UHFFFAOYSA-N
CCCOC1=CN=C(Cl)C=C1N1N=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=C1C
C21H21Cl2N7O3
null
null
1-[3-chloro-2-({[1-(2-chloro-5-propoxypyridin-4-yl)-5-methyl-1H-pyrazol-3-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H12NO2.C5H7O2.Pt/c19-14-9-12-7-4-8-13-10-18-16(17(20-14)15(12)13)11-5-2-1-3-6-11;1-4(6)3-5(2)7;/h1-3,5,9-10H,4,7-8H2;3H,1-2H3;/q2*-1;+2
AXFQQQPFXONAKY-UHFFFAOYSA-N
CC1=[O][Pt++]2([O]=C(C)[CH-]1)[C-]1=CC=CC=C1C1=C3OC(=O)C=C4CCCC(C=[N]21)=C34 |c:11,13,16,t:1,4,9,21,27,30,(,7.62,;1.03,6.47,;2.54,6.79,;3.57,5.65,;3.09,4.19,;1.58,3.87,;1.11,2.4,;.55,5.01,;4.19,7.06,;3.57,8.46,;4.47,9.71,;6,9.55,;6.63,8.14,;5.73,6.9,;6.05,5.39,;7.38,4.62,;8.71,5.39,;10.05,4.62,;11.38,5.39,;10.05,3.08,;...
C22H19NO4Pt
CC1=[O][Pt++]2([O]=C(C)[CH-]1)[C-]1=CC=CC=C1C1=C3OC(=O)C=C4CCCC(C=[N]21)=C34
null
3,5-dimethyl-18'-oxo-2λ³,6λ³,19'-trioxa-10'λ⁵-aza-1-platinaspiro[cyclohexane-1,9'-pentacyclo[10.7.1.0²,¹⁰.0³,⁸.0¹⁶,²⁰]icosane]-1',2,3',5,5',7',10',12'(20'),16'-nonaene-1,1-bis(ylium)-4-id-8'-uide
null
null
null
InChI=1S/C26H21BrN6O/c27-20-7-5-17(6-8-20)24-22(30-26(31-24)11-13-28-14-12-26)9-10-23-32-33-25(34-23)19-15-18-3-1-2-4-21(18)29-16-19/h1-10,15-16,28H,11-14H2/b10-9+
AXFRPEFJCVOPBJ-MDZDMXLPSA-N
C1CNCCC12N=C(C(=N2)C3=CC=C(C=C3)Br)/C=C/C4=NN=C(O4)C5=CC6=CC=CC=C6N=C5
C26H21BrN6O
C1CNCCC12N=C(C(=N2)C3=CC=C(C=C3)Br)C=CC4=NN=C(O4)C5=CC6=CC=CC=C6N=C5
2-[(E)-2-[3-(4-bromophenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-2-yl]ethenyl]-5-quinolin-3-yl-1,3,4-oxadiazole
2-(4-bromophenyl)-3-[(E)-2-[5-(quinolin-3-yl)-1,3,4-oxadiazol-2-yl]ethenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene
null
null
null
InChI=1S/C28H25F7N6OS/c29-12-6-14(7-12)37-24-16-8-17(28(33,34)35)19(15-2-3-18(31)23-22(15)38-25(36)43-23)20(32)21(16)39-26(40-24)42-11-27-4-1-5-41(27)10-13(30)9-27/h2-3,8,12-14H,1,4-7,9-11H2,(H2,36,38)(H,37,39,40)/t12-,13-,14+,27+/m1/s1
AXFSJVQBWBMLJX-FDXOADFYSA-N
NC1=NC2=C(C=CC(F)=C2S1)C1=C(F)C2=C(C=C1C(F)(F)F)C(N[C@@H]1C[C@H](F)C1)=NC(OC[C@@]13CCCN1C[C@H](F)C3)=N2
C28H25F7N6OS
null
null
2-{[(2R,7aS)-2-fluoro-hexahydro-1H-pyrrolizin-7a-yl]methoxy}-7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-N-[(1s,3s)-3-fluorocyclobutyl]-6-(trifluoromethyl)quinazolin-4-amine
null
null
null
InChI=1S/C25H32N4O7S/c1-8-29-19(14-15(2)26-29)25(31)36-24-21(17(4)27-28(24)5)22(30)18-10-11-20(37(7,32)33)23(16(18)3)35-13-9-12-34-6/h10-11,14H,8-9,12-13H2,1-7H3
AXFXMHCBJJOMND-UHFFFAOYSA-N
CCN1N=C(C)C=C1C(=O)OC1=C(C(=O)C2=C(C)C(OCCCOC)=C(C=C2)[S](C)(=O)=O)C(C)=NN1C
C25H32N4O7S
null
null
4-[4-methanesulfonyl-3-(3-methoxypropoxy)-2-methylbenzoyl]-1,3-dimethyl-1H-pyrazol-5-yl 1-ethyl-3-methyl-1H-pyrazole-5-carboxylate
null
null
null
InChI=1S/C17H22N2OSi.2Cl.Pd/c1-13-11-17(20-21(3,4)5)14(2)10-16(13)19-12-15-8-6-7-9-18-15;;;/h6-12H,1-5H3;;;/q;2*-1;+2
AXGFRJHTFUTYHS-UHFFFAOYSA-N
CC1=CC(=C(C)C=C1O[Si](C)(C)C)[N]1=CC2=CC=CC=[N]2[Pd++]1([Cl-])[Cl-]
C17H22Cl2N2OPdSi
null
null
null
null
null
null
InChI=1S/C40H24N4/c1-3-15-27-25(12-1)14-11-18-29(27)38-40(42-32-20-7-6-19-31(32)41-38)44-35-23-10-9-22-34(35)43-33-21-8-5-17-30(33)37-28-16-4-2-13-26(28)24-36(44)39(37)43/h1-24H
AXGIJLHCMKUACG-UHFFFAOYSA-N
C1=CC=C2C(=C1)N1C3=C(C=C4C=CC=CC4=C23)N(C2=CC=CC=C12)C1=NC2=C(C=CC=C2)N=C1C1=CC=CC2=C1C=CC=C2
C40H24N4
null
null
17-[3-(naphthalen-1-yl)quinoxalin-2-yl]-1,17-diazahexacyclo[14.7.1.0²,⁷.0⁸,²⁴.0⁹,¹⁴.0¹⁸,²³]tetracosa-2,4,6,8,10,12,14,16(24),18,20,22-undecaene
null
null
null
InChI=1S/C20H22O/c1-3-7-17(21)14-20(2)13-6-9-16-12-11-15-8-4-5-10-18(15)19(16)20/h3-5,7-8,10-12H,6,9,13-14H2,1-2H3/b7-3+
AXGJEXFDGJVFSP-XVNBXDOJSA-N
C\C=C\C(=O)CC1(C)CCCC2=C1C1=CC=CC=C1C=C2
C20H22O
null
null
(3E)-1-(4-methyl-1,2,3,4-tetrahydrophenanthren-4-yl)pent-3-en-2-one
null
null
null
InChI=1S/C21H15Br2ClF3N5O2/c1-9(2)30-19(34)15-11(6-10(7-12(15)22)21(25,26)27)18(33)31-14-8-29-20(23)32-17(14)16-13(24)4-3-5-28-16/h3-9H,1-2H3,(H,30,34)(H,31,33)
AXGMFRBBQGTAGP-UHFFFAOYSA-N
CC(C)NC(=O)C1=C(C=C(C=C1Br)C(F)(F)F)C(=O)NC1=CN=C(Br)N=C1C1=C(Cl)C=CC=N1
C21H15Br2ClF3N5O2
null
null
3-bromo-N1-[2-bromo-4-(3-chloropyridin-2-yl)pyrimidin-5-yl]-N2-(propan-2-yl)-5-(trifluoromethyl)benzene-1,2-dicarboxamide
null
null
null
InChI=1S/C24H36O5/c1-27-22-13-11-20(12-14-22)19-29-17-8-6-4-3-5-7-15-24(23(26)28-2)16-9-10-21(25)18-24/h9-14,21,25H,3-8,15-19H2,1-2H3/t21-,24+/m0/s1
AXGMWVNIHZTOQF-XUZZJYLKSA-N
COC(=O)[C@]1(CCCCCCCCOCC2=CC=C(OC)C=C2)CC=C[C@H](O)C1
C24H36O5
null
null
methyl (1R,5R)-5-hydroxy-1-{8-[(4-methoxyphenyl)methoxy]octyl}cyclohex-3-ene-1-carboxylate
null
null
null
InChI=1S/C7H12O5/c8-3-7-1-4(9)6(10)5(12-7)2-11-7/h4-6,8-10H,1-3H2/t4-,5-,6+,7+/m1/s1
AXGOCFLRUBILDI-JWXFUTCRSA-N
[H][C@@]12CO[C@@](CO)(C[C@@H](O)[C@@H]1O)O2
C7H12O5
[H]C12COC(CO)(CC(O)C1O)O2
(1R,2S,3R,5S)-5-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
(1R,2S,3R,5S)-5-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
null
null
null
InChI=1S/C22H23NO3.C17H21ClN2O2S/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16;1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h5-13,18-19H,1-4H3;7-11,14-15H,2-6H2,1H3,(H,19,21)/t;11-,15+/m.0/s1
AXGQRMCEGHTEII-CXCQCZCCSA-N
C[C@H]1[C@@H](SC(=O)N1C(=O)NC1CCCCC1)C1=CC=C(Cl)C=C1.CC1(C)C(C(=O)OC(C#N)C2=CC(OC3=CC=CC=C3)=CC=C2)C1(C)C
C39H44ClN3O5S
CC1C(SC(=O)N1C(=O)NC1CCCCC1)C1=CC=C(Cl)C=C1.CC1(C)C(C(=O)OC(C#N)C2=CC(OC3=CC=CC=C3)=CC=C2)C1(C)C
null
(4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide; cyano(3-phenoxyphenyl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate
null
null
null
InChI=1S/C22H36N2O2/c1-6-7-20(9-8-17(2)3)26-22-15-18(4)21(14-19(22)5)23-16-24-10-12-25-13-11-24/h14-17,20H,6-13H2,1-5H3/b23-16+
AXGQSTHSNVQWAN-XQNSMLJCSA-N
CCCC(CCC(C)C)OC1=C(C)C=C(\N=C\N2CCOCC2)C(C)=C1
C22H36N2O2
CCCC(CCC(C)C)OC1=C(C)C=C(N=CN2CCOCC2)C(C)=C1
null
(1E)-N-{2,5-dimethyl-4-[(7-methyloctan-4-yl)oxy]phenyl}-1-(morpholin-4-yl)methanimine
null
null
null
InChI=1S/C30H23ClFN3O4S/c1-15-8-9-17(14-21(15)32)25-29(31)33-24(30(38)35(25)22-12-16(2)39-34-22)27(37)23-26(36)18-10-11-19(13-18)28(23)40-20-6-4-3-5-7-20/h3-9,12,14,18-19H,10-11,13H2,1-2H3
AXHAWBHKHPDBEL-UHFFFAOYSA-N
CC1=CC(=NO1)N1C(=O)C(=NC(Cl)=C1C1=CC(F)=C(C)C=C1)C(=O)C1=C(SC2=CC=CC=C2)C2CCC(C2)C1=O
C30H23ClFN3O4S
null
null
5-chloro-6-(3-fluoro-4-methylphenyl)-1-(5-methyl-1,2-oxazol-3-yl)-3-[4-oxo-2-(phenylsulfanyl)bicyclo[3.2.1]oct-2-ene-3-carbonyl]-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C22H22F3N7O3S/c1-3-9-31-18(32-11-8-16(29-32)22(23,24)25)12-27-20(21(31)33)19-15(36(34,35)4-2)5-6-17(28-19)30-10-7-14(26)13-30/h5-8,10-13H,3-4,9,26H2,1-2H3
AXHBOUJNMCPJBX-UHFFFAOYSA-N
CCCN1C(=O)C(=NC=C1N1C=CC(=N1)C(F)(F)F)C1=C(C=CC(=N1)N1C=CC(N)=C1)[S](=O)(=O)CC
C22H22F3N7O3S
null
null
3-[6-(3-amino-1H-pyrrol-1-yl)-3-(ethanesulfonyl)pyridin-2-yl]-1-propyl-6-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C21H22FN3O5/c1-4-10-29-20-18(27-2)11-14(12-23-20)25-9-8-19(24-25)30-13-16-15(21(26)28-3)6-5-7-17(16)22/h5-9,11-12H,4,10,13H2,1-3H3
AXHDURJWYYCMIA-UHFFFAOYSA-N
CCCOC1=NC=C(C=C1OC)N1C=CC(OCC2=C(C=CC=C2F)C(=O)OC)=N1
C21H22FN3O5
null
null
methyl 3-fluoro-2-({[1-(5-methoxy-6-propoxypyridin-3-yl)-1H-pyrazol-3-yl]oxy}methyl)benzoate
null
null
null
InChI=1S/C21H22N4O/c1-14-8-6-10-17(22-14)21-23-16-11-7-13-26-20(16)19(24-21)15-9-4-5-12-18(15)25(2)3/h4-6,8-10,12H,7,11,13H2,1-3H3
AXHFBRZAQPQHQU-UHFFFAOYSA-N
CN(C)C1=C(C=CC=C1)C1=C2OCCCC2=NC(=N1)C1=CC=CC(C)=N1
C21H22N4O
null
null
N,N-dimethyl-2-[2-(6-methylpyridin-2-yl)-6H,7H,8H-pyrano[3,2-d]pyrimidin-4-yl]aniline
null
null
null
InChI=1S/C28H24N2P2/c1-30-22-29-27(31(23-14-6-2-7-15-23)24-16-8-3-9-17-24)28(30)32(25-18-10-4-11-19-25)26-20-12-5-13-21-26/h2-22H,1H3
AXHFIZXFPYNREE-UHFFFAOYSA-N
CN1C=NC(P(C2=CC=CC=C2)C2=CC=CC=C2)=C1P(C1=CC=CC=C1)C1=CC=CC=C1
C28H24N2P2
CN1C=NC(=C1P(C2=CC=CC=C2)C3=CC=CC=C3)P(C4=CC=CC=C4)C5=CC=CC=C5
(5-diphenylphosphanyl-1-methylimidazol-4-yl)-diphenylphosphane
4,5-bis(diphenylphosphanyl)-1-methyl-1H-imidazole
null
null
null
InChI=1S/C19H17F2N7O4/c1-3-31-13-6-9(4-5-22-13)14(15(20)21)32-18-10-7-12(25-26-16(10)28(2)27-18)11-8-23-19(30)24-17(11)29/h4-8,14-15H,3H2,1-2H3,(H2,23,24,29,30)/t14-/m1/s1/i1D3,3D2
AXHGCNNOFUMTIE-FNYOQWGMSA-N
[2H]C([2H])([2H])C([2H])([2H])OC1=NC=CC(=C1)[C@H](C(F)F)OC2=NN(C3=NN=C(C=C32)C4=CNC(=O)NC4=O)C
C19H17F2N7O4
CCOC1=NC=CC(=C1)C(C(F)F)OC2=NN(C3=NN=C(C=C32)C4=CNC(=O)NC4=O)C
5-[3-[(1R)-2,2-difluoro-1-[2-(1,1,2,2,2-pentadeuterioethoxy)-4-pyridinyl]ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione
5-{3-[(1R)-1-{2-[(1,1,2,2,2-²H₅)ethoxy]pyridin-4-yl}-2,2-difluoroethoxy]-1-methyl-1H-pyrazolo[3,4-c]pyridazin-5-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
null
null
null
InChI=1S/C19H10Br2N2O/c1-24-14-6-5-9-3-2-4-11-15(9)16(14)19-17(11)23-18-12(21)7-10(20)8-13(18)22-19/h2-8H,1H3
AXHGSMLBDANIOR-UHFFFAOYSA-N
COC1=CC=C2C=CC=C3C4=NC5=C(Br)C=C(Br)C=C5N=C4C1=C23
C19H10Br2N2O
null
null
8,10-dibromo-1-methoxyacenaphthyleno[1,2-b]quinoxaline
null
null
null
InChI=1S/C51H86N10O13/c1-12-29(9)40(53)48(70)54-33(19-20-39(52)64)43(65)56-36(24-32-17-15-14-16-18-32)46(68)60-41(30(10)13-2)49(71)59-38(25-62)47(69)61-42(31(11)63)50(72)57-35(22-27(5)6)44(66)55-34(21-26(3)4)45(67)58-37(51(73)74)23-28(7)8/h14-18,26-31,33-38,40-42,62-63H,12-13,19-25,53H2,1-11H3,(H2,52,64)(H,54,70)(H,55,...
AXHKSFJMPDPCBN-NGNBDLMDSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O
C51H86N10O13
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-4-carbamoylbutanamido]-3-phenylpropanamido]-3-methylpentanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-4-methylpentanamido]-4-methylpentanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C45H83N17O10/c1-25(2)35(61-38(65)29(49)13-6-9-17-46)43(70)59-31(14-7-10-18-47)40(67)56-27(5)37(64)60-33(21-28-22-52-24-55-28)39(66)54-23-34(63)57-30(16-12-20-53-45(50)51)41(68)58-32(15-8-11-19-48)42(69)62-36(26(3)4)44(71)72/h22,24-27,29-33,35-36H,6-21,23,46-49H2,1-5H3,(H,52,55)(H,54,66)(H,56,67)(H,57,63)(H,58,...
AXHMPXOXLHWFQH-XMUGSSPRSA-N
CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)C)C(O)=O
C45H83N17O10
null
null
(2S)-2-[(2S)-6-amino-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]-3-methylbutanamido]hexanamido]propanamido]-3-(1H-imidazol-5-yl)propanamido]acetamido}-5-carbamimidamidopentanamido]hexanamido]-3-methylbutanoic acid
null
null
null
InChI=1S/C62H40N4/c1-3-12-41(13-4-1)43-26-32-48(33-27-43)60-64-61(49-34-28-44(29-35-49)42-14-5-2-6-15-42)66-62(65-60)50-36-30-46(31-37-50)45-22-24-47(25-23-45)51-18-11-19-54(38-51)59-56-21-10-9-20-55(56)57-39-52-16-7-8-17-53(52)40-58(57)63-59/h1-40H
AXHNAYROUZNFPO-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=NC(=NC(=N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C6=CC(=CC=C6)C7=NC8=CC9=CC=CC=C9C=C8C1=CC=CC=C17)C1=CC=C(C=C1)C1=CC=CC=C1
C62H40N4
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=NC(=NC(=N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C6=CC(=CC=C6)C7=NC8=CC9=CC=CC=C9C=C8C1=CC=CC=C17)C1=CC=C(C=C1)C1=CC=CC=C1
5-[3-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[b]phenanthridine
5-(4'-{4-[4,6-bis({[1,1'-biphenyl]-4-yl})-1,3,5-triazin-2-yl]phenyl}-[1,1'-biphenyl]-3-yl)-6-azatetraphene
null
null
null
InChI=1S/C29H35N2.2C16H19N2.Ir/c1-9-29(10-2)23-16-30-27-20-14-12-11-13-19(20)25-24(18(5)6)21(17(3)4)15-22(28(29,7)8)26(25)31(23)27;2*1-11-10-17-18-13-9-7-6-8-12(13)15(2,3)16(4,5)14(11)18;/h11-13,15-18H,9-10H2,1-8H3;2*6-8,10H,1-5H3;/q3*-1;+3
AXHNJIPZNJUUEV-UHFFFAOYSA-N
CCC1(CC)C2=C[N]3=C4N2C2=C(C=C(C(C)C)C(C(C)C)=C2C2=C4[C-](=CC=C2)[Ir+3]3234[C-]5=CC=CC6=C5N5C(=C(C)C=[N]25)C(C)(C)C6(C)C)C1(C)C.CC1=C2N(C5=C(C=CC=[C-]35)C(C)(C)C2(C)C)[N]4=C1
C61H73IrN6
null
null
null
null
null
null
InChI=1S/C21H21ClFN7O2/c1-4-5-14-10-15(22)11-24-20(14)29-9-8-19(25-29)32-12-16-13(2)17(23)6-7-18(16)30-21(31)28(3)26-27-30/h6-11H,4-5,12H2,1-3H3
AXHPVVFECVWUDM-UHFFFAOYSA-N
CCCC1=C(N=CC(Cl)=C1)N1C=CC(OCC2=C(C=CC(F)=C2C)N2N=NN(C)C2=O)=N1
C21H21ClFN7O2
null
null
1-[2-({[1-(5-chloro-3-propylpyridin-2-yl)-1H-pyrazol-3-yl]oxy}methyl)-4-fluoro-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H17FN2O3.C2H4O2.Mn/c1-29-15-9-11-23(28)17(13-15)19-5-3-7-21(26-19)20-6-2-4-18(25-20)16-12-14(24)8-10-22(16)27;1-2(3)4;/h2-13,27-28H,1H3;1H3,(H,3,4);/q;;+3/p-3
AXHRUUXCWHJYDG-UHFFFAOYSA-K
COC1=CC=C2[O-][Mn+3]34([O-]C(C)=O)[O-]C5=CC=C(F)C=C5C5=[N]3C(=CC=C5)C3=CC=CC(C2=C1)=[N]43 |c:18,21,24,26,31,35,t:2,4,13,15,29,37,(,3.53,;1.35,4.31,;2.58,3.6,;3.35,2.29,;4.89,2.29,;5.66,3.64,;7.21,3.64,;8.64,4.97,;8.64,2.13,;7.41,1.42,;6.18,2.13,;7.41,,;10.31,3.64,;11.86,3.64,;12.63,2.27,;14.16,2.27,;14.94,3.6,;16.36,3....
C25H18FMnN2O5
CC(=O)[O-].COC1=CC(=C(C=C1)[O-])C2=NC(=CC=C2)C3=CC=CC(=N3)C4=C(C=CC(=C4)F)[O-].[Mn+3]
2-[6-[6-(5-fluoro-2-oxidophenyl)pyridin-2-yl]pyridin-2-yl]-4-methoxyphenolate;manganese(3+);acetate
null
null
null
null
InChI=1S/C15H18IN3S/c1-3-19-10(2)17-18-15(19)20-14(11-8-9-11)12-6-4-5-7-13(12)16/h4-7,11,14H,3,8-9H2,1-2H3
AXHUREXITWLETG-UHFFFAOYSA-N
CCN1C(C)=NN=C1SC(C1CC1)C1=C(I)C=CC=C1
C15H18IN3S
null
null
3-{[cyclopropyl(2-iodophenyl)methyl]sulfanyl}-4-ethyl-5-methyl-4H-1,2,4-triazole
null
null
null
InChI=1S/C27H29ClF4N4O6S/c1-4-12-43-24(25(38)41-11-7-10-40-5-2)34-23-19(8-6-9-33-23)42-20-14-18(17(29)13-16(20)28)36-22(37)15-21(27(30,31)32)35(3)26(36)39/h6,8-9,13-15,24H,4-5,7,10-12H2,1-3H3,(H,33,34)
AXHVNIBFVNQDGO-UHFFFAOYSA-N
CCCSC(NC1=C(OC2=C(Cl)C=C(F)C(=C2)N2C(=O)C=C(N(C)C2=O)C(F)(F)F)C=CC=N1)C(=O)OCCCOCC
C27H29ClF4N4O6S
null
null
3-ethoxypropyl 2-[(3-{2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenoxy}pyridin-2-yl)amino]-2-(propylsulfanyl)acetate
null
null
null
InChI=1S/C28H24N2O6/c1-35-27-15-18(5-9-25(27)33)3-7-23(31)22(14-20-11-12-30-21(13-20)17-29)24(32)8-4-19-6-10-26(34)28(16-19)36-2/h3-12,14-16,20,33-34H,13H2,1-2H3/b7-3+,8-4+
AXHWIMWDFDKCAH-FCXRPNKRSA-N
COC1=C(O)C=CC(\C=C\C(=O)C(=CC2CC(=NC=C2)C#N)C(=O)\C=C\C2=CC(OC)=C(O)C=C2)=C1
C28H24N2O6
null
null
4-[(4E)-5-(4-hydroxy-3-methoxyphenyl)-2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3-oxopenta-1,4-dien-1-yl]-3,4-dihydropyridine-2-carbonitrile
null
null
null
InChI=1S/C16H14ClF2NO2S/c1-3-23(21)13-9-20-8-10(2)14(13)15(16(18,19)22-15)11-4-6-12(17)7-5-11/h4-9H,3H2,1-2H3
AXHZCAFFNQBSJK-UHFFFAOYSA-N
CC[S](=O)C1=CN=CC(C)=C1C1(OC1(F)F)C1=CC=C(Cl)C=C1
C16H14ClF2NO2S
null
null
4-[2-(4-chlorophenyl)-3,3-difluorooxiran-2-yl]-3-(ethanesulfinyl)-5-methylpyridine
null
null
null
InChI=1S/C38H68N2O10/c1-14-32-29(22-39(7)8)17-23(2)15-16-33(44-11)24(3)18-28(20-35(45-12)46-13)36(26(5)31(42)21-34(43)49-32)50-38-37(48-27(6)41)30(40(9)10)19-25(4)47-38/h15-17,24-26,28-33,35-38,42H,14,18-22H2,1-13H3/b16-15+,23-17+/t24-,25-,26+,28-,29-,30+,31-,32-,33?,36-,37-,38+/m1/s1
AXIARDNQEGRETR-KBXRWELGSA-N
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OC(C)=O)N(C)C)[C@@H](CC(OC)OC)C[C@@H](C)C(OC)\C=C\C(\C)=C\[C@@H]1CN(C)C
C38H68N2O10
CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(C2OC(C)=O)N(C)C)C(CC(OC)OC)CC(C)C(OC)C=CC(C)=CC1CN(C)C
null
(2S,3R,4S,6R)-2-{[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-(2,2-dimethoxyethyl)-15-[(dimethylamino)methyl]-16-ethyl-4-hydroxy-10-methoxy-5,9,13-trimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-6-methyloxan-3-yl acetate
null
null
null
InChI=1S/C83H139N23O29/c1-43(2)35-53(93-61(109)38-86)73(125)101-55(37-45(5)6)81(133)106-34-14-18-58(106)76(128)98-51(16-8-10-30-85)80(132)105-33-13-20-60(105)78(130)100-54(36-44(3)4)74(126)103-57(42-108)75(127)102-56(41-107)68(120)91-39-62(110)90-40-63(111)92-46(21-25-64(112)113)69(121)94-47(22-26-65(114)115)70(122)95-...
AXIBIONIOVENGY-UQJSGETGSA-N
CC(C)C[C@H](NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C83H139N23O29
null
null
(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(2S)-6-amino-1-[(2S)-2-{[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl}pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-carboxypropyl]carbamoyl}-4-(2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-6-amino-2-{[(2S)-1-[(2S)-2-[(2S)-2-(2-a...
null
null
null
InChI=1S/C24H19BrClF5N6O2S/c1-35-20(25)19(22(32-35)39-24(29,30)31)13-8-14(21(27)28)18(9-16(13)26)40-10-15-12(11-6-7-11)4-3-5-17(15)37-23(38)36(2)33-34-37/h3-5,8-9,11,21H,6-7,10H2,1-2H3
AXIGFERMQBRTMF-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(C=C(C3=C(Br)N(C)N=C3OC(F)(F)F)C(Cl)=C2)C(F)F)C(=CC=C1)C1CC1
C24H19BrClF5N6O2S
null
null
1-{2-[({4-[5-bromo-1-methyl-3-(trifluoromethoxy)-1H-pyrazol-4-yl]-5-chloro-2-(difluoromethyl)phenyl}sulfanyl)methyl]-3-cyclopropylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H19NO/c1-16-12-13-20(23)19(14-16)21(18-10-6-3-7-11-18)22-15-17-8-4-2-5-9-17/h2-14,23H,15H2,1H3
AXIHRLHYVOONDC-UHFFFAOYSA-N
CC1=CC(C(=NCC2=CC=CC=C2)C2=CC=CC=C2)=C(O)C=C1
C21H19NO
null
null
2-[(benzylimino)(phenyl)methyl]-4-methylphenol
null
null
null
InChI=1S/C11H16ClN3O2S/c1-8-4-3-5-15(8)11-7-9(6-10(12)14-11)18(16,17)13-2/h6-8,13H,3-5H2,1-2H3/t8-/m1/s1
AXIKFRFOWMTXCQ-MRVPVSSYSA-N
C[C@@H]1CCCN1C2=NC(=CC(=C2)S(=O)(=O)NC)Cl
C11H16ClN3O2S
CC1CCCN1C2=NC(=CC(=C2)S(=O)(=O)NC)Cl
2-chloro-N-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]pyridine-4-sulfonamide
2-chloro-N-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]pyridine-4-sulfonamide
null
null
null
InChI=1S/C26H35NO6S/c1-4-31-26(30)10-8-6-5-7-9-22-20(12-14-23(22)33-19(3)28)11-13-21(29)17-32-24-15-18(2)34-25(24)16-27/h5,7,11,13,15,20-23,29H,4,6,8-10,12,14,17H2,1-3H3/b7-5-,13-11+/t20-,21+,22+,23-/m1/s1
AXIOYMWRGFKVEA-VLWIFWJDSA-N
CCOC(=O)CCC\C=C/C[C@@H]1[C@@H](CC[C@H]1\C=C\[C@H](O)COC1=C(SC(C)=C1)C#N)OC(C)=O
C26H35NO6S
CCOC(=O)CCCC=CCC1C(CCC1C=CC(O)COC1=C(SC(C)=C1)C#N)OC(C)=O
null
ethyl (5Z)-7-[(1S,2R,5S)-2-(acetyloxy)-5-[(1E,3S)-4-[(2-cyano-5-methylthiophen-3-yl)oxy]-3-hydroxybut-1-en-1-yl]cyclopentyl]hept-5-enoate
null
null
null
InChI=1S/C23H25F3N2O5S/c1-11(2)32-22(30)33-19-18(21(29)28(5)27-20(19)31-6)17-15-10-13(4)12(3)9-14(15)7-8-16(17)34-23(24,25)26/h9-11H,7-8H2,1-6H3
AXIQJACNKWZBPV-UHFFFAOYSA-N
COC1=NN(C)C(=O)C(=C1OC(=O)OC(C)C)C1=C(CCC2=CC(C)=C(C)C=C12)SC(F)(F)F
C23H25F3N2O5S
null
null
5-{6,7-dimethyl-2-[(trifluoromethyl)sulfanyl]-3,4-dihydronaphthalen-1-yl}-3-methoxy-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl propan-2-yl carbonate
null
null
null
InChI=1S/C10H10N2.6C6H5.4CN.2Cu.2Sn/c1-7-8(2)12-10-6-4-3-5-9(10)11-7;6*1-2-4-6-5-3-1;4*1-2;;;;/h3-6H,1-2H3;6*1-5H;;;;;;;;/q;;;;;;;4*-1;4*+1
AXIRXZXCUQLZQU-UHFFFAOYSA-N
CC1=NC2=C(C=CC=C2)[N](=C1C)[Cu+]1([C-]#[N+][Sn](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[C-](#N)[Cu+]([C-]#[N+][Sn](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[C-]1#N
C50H40Cu2N6Sn2
null
null
1-(2,3-dimethyl-1λ⁵-quinoxalin-1-yl)-2,4-diimino-1,3-di{[(triphenylstannyl)azaniumylidyne]methanuidyl}-1,3-dicupracyclobutane-1,3-bis(ylium)-2,4-diuide
null
null
null
InChI=1S/C6H9N.ClH/c1-2-6(7)4-3-5-6;/h1H,3-5,7H2;1H
AXIXYIFPXKMVDC-UHFFFAOYSA-N
Cl.NC1(CCC1)C#C
C6H10ClN
C#CC1(CCC1)N.Cl
1-ethynylcyclobutan-1-amine;hydrochloride
1-ethynylcyclobutan-1-amine hydrochloride
{"alternativeparents":["CHEMONTID:0000469","CHEMONTID:0003921","CHEMONTID:0004150"],"class":"CHEMONTID:0004478","directparent":"CHEMONTID:0004478","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic homomonocyclic compounds","substituents":["Acetylide","Organic nitrogen compound","Hydro...
null
null
InChI=1S/C41H75N13O12S2/c1-21(2)15-26(48-33(57)18-47-34(58)23(44)11-12-31(45)55)36(60)53-30(20-68)40(64)51-27(16-22(3)4)37(61)52-28(17-32(46)56)38(62)54-29(19-67)39(63)49-24(9-5-7-13-42)35(59)50-25(41(65)66)10-6-8-14-43/h21-30,67-68H,5-20,42-44H2,1-4H3,(H2,45,55)(H2,46,56)(H,47,58)(H,48,57)(H,49,63)(H,50,59)(H,51,64)(H...
AXIZRBIHSMATCY-JEDGRRCBSA-N
CC(C)C[C@H](NC(=O)CNC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)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](CCCCN)C(O)=O
C41H75N13O12S2
null
null
(2S)-6-amino-2-[(2S)-6-amino-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-{2-[(2S)-2-amino-4-carbamoylbutanamido]acetamido}-4-methylpentanamido]-3-sulfanylpropanamido]-4-methylpentanamido]-3-carbamoylpropanamido]-3-sulfanylpropanamido]hexanamido]hexanoic acid
null
null
null
InChI=1S/C28H24Cl2F6N2O6/c1-2-42-9-8-21(39)44-24-19-12-37(26(41)43-14-15-6-4-3-5-7-15)13-20(28(34,35)36)38(19)25(40)23(24)22-17(29)10-16(11-18(22)30)27(31,32)33/h3-7,10-11,19-20H,2,8-9,12-14H2,1H3
AXJHFQWMNQWWSZ-UHFFFAOYSA-N
CCOCCC(=O)OC1=C(C(=O)N2C1CN(CC2C(F)(F)F)C(=O)OCC1=CC=CC=C1)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F
C28H24Cl2F6N2O6
null
null
benzyl 7-[2,6-dichloro-4-(trifluoromethyl)phenyl]-8-[(3-ethoxypropanoyl)oxy]-6-oxo-4-(trifluoromethyl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazine-2-carboxylate
null
null
null
InChI=1S/C8H9NO2/c10-8(6-9-11)7-4-2-1-3-5-7/h1-6,8,10-11H/t8-/m1/s1
AXJJNDCPXUXYOD-MRVPVSSYSA-N
ON=C[C@@H](O)C1=CC=CC=C1
C8H9NO2
null
null
(1S)-2-(N-hydroxyimino)-1-phenylethan-1-ol
null
null
null
InChI=1S/C26H22FN7O2S/c1-14-17(6-7-18(27)24(14)30-26(36)22-10-15-4-2-3-5-21(15)37-22)19-12-20(25(35)32-31-19)29-23-11-16-13-28-8-9-34(16)33-23/h2-7,10-12,28H,8-9,13H2,1H3,(H,30,36)(H,32,35)(H,29,31,33)
AXJJWCSCKVXJKM-UHFFFAOYSA-N
CC1=C(C=CC(=C1NC(=O)C2=CC3=CC=CC=C3S2)F)C4=NNC(=O)C(=C4)NC5=NN6CCNCC6=C5
C26H22FN7O2S
CC1=C(C=CC(=C1NC(=O)C2=CC3=CC=CC=C3S2)F)C4=NNC(=O)C(=C4)NC5=NN6CCNCC6=C5
N-[6-fluoro-2-methyl-3-[6-oxo-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide
N-{6-fluoro-2-methyl-3-[6-oxo-5-({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}amino)-1,6-dihydropyridazin-3-yl]phenyl}-1-benzothiophene-2-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004712","CHEMONTID:0004147","CHEMONTID:0002018","CHEMONTID:0003482","CHEMONTID:0004817","CHEMONTID:0001091","CHEMONTID:0000208","CHEMONTID:0003899","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0000087","CHEMONTID:000...
{"wo":1,"ep":1,"us":2}
null
InChI=1S/C21H29N5O4S/c1-3-9-26-18(8-12-27)24-19-20(26)16-5-4-15(13-17(16)23-21(19)22)30-14-6-10-25(11-7-14)31(2,28)29/h4-5,13-14,27H,3,6-12H2,1-2H3,(H2,22,23)
AXJMQUOAXOMTTC-UHFFFAOYSA-N
CCCN1C(CCO)=NC2=C1C1=CC=C(OC3CCN(CC3)[S](C)(=O)=O)C=C1N=C2N
C21H29N5O4S
null
null
2-{4-amino-7-[(1-methanesulfonylpiperidin-4-yl)oxy]-1-propyl-1H-imidazo[4,5-c]quinolin-2-yl}ethan-1-ol
null
null
null
InChI=1S/C16H18N2O7S/c1-10(19)26-14-6-13(7-15(20)21)17(8-14)16(22)25-9-11-2-4-12(5-3-11)18(23)24/h2-5,13-14H,6-9H2,1H3,(H,20,21)/t13-,14-/m0/s1
AXJOODBFZOXDJK-KBPBESRZSA-N
CC(=O)S[C@H]1C[C@H](N(C1)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])CC(=O)O
C16H18N2O7S
CC(=O)SC1CC(N(C1)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])CC(=O)O
2-[(2R,4S)-4-acetylsulfanyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]acetic acid
2-[(2R,4S)-4-(acetylsulfanyl)-1-{[(4-nitrophenyl)methoxy]carbonyl}pyrrolidin-2-yl]acetic acid
{"alternativeParents":["CHEMONTID:0000036","CHEMONTID:0002416","CHEMONTID:0004612","CHEMONTID:0001162","CHEMONTID:0001200","CHEMONTID:0003872","CHEMONTID:0003260","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0001508","CHEMONTID:0001205","CHEMONTID:0001137","CHEMONTID:0004557","CHEMONTID:0004150","CHEMONTID:000394...
{"ca":2,"de":1,"ep":2,"us":2}
null
InChI=1S/C26H30FN7O6S/c1-29-14-20-18-8-10-33(21-6-4-16(12-19(21)27)32(2)24(36)15-30-9-11-35)26(37)25(18)34(31-20)22-7-5-17(40-3)13-23(22)41(28,38)39/h4-8,10,12-13,29-30,35H,9,11,14-15H2,1-3H3,(H2,28,38,39)
AXJRQPOBUBDEFZ-UHFFFAOYSA-N
CNCC1=NN(C2=C1C=CN(C2=O)C1=C(F)C=C(C=C1)N(C)C(=O)CNCCO)C1=C(C=C(OC)C=C1)[S](N)(=O)=O
C26H30FN7O6S
CNCC1=NN(C2=C1C=CN(C2=O)C1=C(F)C=C(C=C1)N(C)C(=O)CNCCO)C1=C(C=C(OC)C=C1)S(N)(=O)=O
null
N-{3-fluoro-4-[1-(4-methoxy-2-sulfamoylphenyl)-3-[(methylamino)methyl]-7-oxo-1H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]phenyl}-2-[(2-hydroxyethyl)amino]-N-methylacetamide
null
null
null
InChI=1S/C16H15N3O9S2/c1-9(20)17-14-6-5-12(8-13(14)16(23)24)30(27,28)19-18-29(25,26)11-4-2-3-10(7-11)15(21)22/h2-8,18-19H,1H3,(H,17,20)(H,21,22)(H,23,24)
AXJSIGJNUXIANO-UHFFFAOYSA-N
CC(=O)NC1=C(C=C(C=C1)S(=O)(=O)NNS(=O)(=O)C2=CC=CC(=C2)C(=O)O)C(=O)O
C16H15N3O9S2
CC(=O)NC1=C(C=C(C=C1)S(=O)(=O)NNS(=O)(=O)C2=CC=CC(=C2)C(=O)O)C(=O)O
2-acetamido-5-[[(3-carboxyphenyl)sulfonylamino]sulfamoyl]benzoic acid
5-{[(3-carboxyphenyl)hydrazinesulfonyl]sulfonyl}-2-acetamidobenzoic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000031","CHEMONTID:0001846","CHEMONTID:0004506","CHEMONTID:0002565","CHEMONTID:0004233","CHEMONTID:0000321","CHEMONTID:0002959","CHEMONTID:0003138","CHEMONTID:0003890","CHEMONTID:0003922","CHEMONTID:0001663","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:000...
null
null
InChI=1S/C19H15ClF3N7O2/c1-10-6-15(11(8-24-10)18(22)23)29-16(21)7-17(25-29)32-9-12-13(20)4-3-5-14(12)30-19(31)28(2)26-27-30/h3-8,18H,9H2,1-2H3
AXKFDVIDRKHVOY-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C(F)=C2)C2=CC(C)=NC=C2C(F)F)C(Cl)=CC=C1
C19H15ClF3N7O2
null
null
1-{3-chloro-2-[({1-[5-(difluoromethyl)-2-methylpyridin-4-yl]-5-fluoro-1H-pyrazol-3-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H17Br2F7N2O2/c23-15-8-14(20(25,21(26,27)28)22(29,30)31)9-16(24)18(15)33-19(35)13-5-3-12(4-6-13)10-32-17(34)7-11-1-2-11/h3-6,8-9,11H,1-2,7,10H2,(H,32,34)(H,33,35)
AXKIECNGCIQMLG-UHFFFAOYSA-N
FC(F)(F)C(F)(C1=CC(Br)=C(NC(=O)C2=CC=C(CNC(=O)CC3CC3)C=C2)C(Br)=C1)C(F)(F)F
C22H17Br2F7N2O2
null
null
4-[(2-cyclopropylacetamido)methyl]-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]benzamide
null
null
null
InChI=1S/C20H38N4O/c1-6-8-9-10-11-12-13-21-19-22-17(20(3,4)5)16-18(23-19)24(7-2)14-15-25/h16,25H,6-15H2,1-5H3,(H,21,22,23)
AXKMOUCKGCMMJC-UHFFFAOYSA-N
CCCCCCCCNC1=NC(=CC(=N1)N(CC)CCO)C(C)(C)C
C20H38N4O
CCCCCCCCNC1=NC(=CC(=N1)N(CC)CCO)C(C)(C)C
2-[[6-tert-butyl-2-(octylamino)pyrimidin-4-yl]-ethylamino]ethanol
2-{[6-tert-butyl-2-(octylamino)pyrimidin-4-yl](ethyl)amino}ethan-1-ol
{"intermediateNodes":["CHEMONTID:0002452","CHEMONTID:0002454"],"alternativeParents":["CHEMONTID:0001262","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0002460","CHEMONTID:0000286","CHEMONTID:0004150"],"substituents":["Dialkylarylamine","Aminopyrimidine","Imidolactam","Pyrimidine","Heteroaromati...
{"us":1}
null
InChI=1S/C54H32N2OS2/c1-2-10-34(11-3-1)40-12-4-5-13-41(40)35-22-26-38(27-23-35)55(39-28-29-47-45(32-39)42-14-6-7-17-46(42)57-47)37-24-20-33(21-25-37)36-30-50-54-51(31-36)59-49-19-9-16-44-43-15-8-18-48(58-50)52(43)56(54)53(44)49/h1-32H
AXKNCTVUUYXPTM-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC(=CC=C12)N(C1=CC=C(C=C1)C1=CC2=C3N4C5=C(SC3=C1)C=CC=C5C1=CC=CC(S2)=C41)C1=CC=C(C=C1)C1=C(C=CC=C1)C1=CC=CC=C1
C54H32N2OS2
O1C2=CC=CC=C2C2=CC(=CC=C12)N(C1=CC=C(C=C1)C1=CC2=C3N4C5=C(SC3=C1)C=CC=C5C1=CC=CC(S2)=C41)C1=CC=C(C=C1)C1=C(C=CC=C1)C1=CC=CC=C1
null
N-(4-{[1,1'-biphenyl]-2-yl}phenyl)-N-(4-{8,14-dithia-1-azahexacyclo[11.7.1.0²,⁷.0³,¹⁹.0⁹,²¹.0¹⁵,²⁰]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl}phenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-amine
null
null
null
InChI=1S/C33H53N9O11S2/c1-17(2)26(39-28(47)20(16-55)36-24(44)12-34)30(49)38-19(15-54)27(46)35-13-25(45)40-9-3-6-21(40)29(48)37-18(14-43)31(50)41-10-4-7-22(41)32(51)42-11-5-8-23(42)33(52)53/h17-23,26,43,54-55H,3-16,34H2,1-2H3,(H,35,46)(H,36,44)(H,37,48)(H,38,49)(H,39,47)(H,52,53)/t18-,19-,20-,21-,22-,23-,26-/m0/s1
AXKRXWYBUIVTNN-JSXAIPONSA-N
CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CS)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)=O
C33H53N9O11S2
null
null
(2S)-1-[(2S)-1-[(2S)-2-{[(2S)-1-{2-[(2R)-2-[(2S)-2-[(2R)-2-(2-aminoacetamido)-3-sulfanylpropanamido]-3-methylbutanamido]-3-sulfanylpropanamido]acetyl}pyrrolidin-2-yl]formamido}-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C14H15F3N4/c1-2-7-13(14(15,16)17)8-19-12(20-9-18)21-11-6-4-3-5-10(11)13/h3-6H,2,7-8H2,1H3,(H2,19,20,21)/t13-/m1/s1
AXKTYENFURJADM-CYBMUJFWSA-N
CCC[C@]1(CN=C(NC#N)NC2=CC=CC=C12)C(F)(F)F
C14H15F3N4
null
null
{[(5S)-5-propyl-5-(trifluoromethyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-yl]amino}formonitrile
null
null
null
InChI=1S/C22H19Cl3O3/c1-11-3-20(26)13(9-18(11)24)5-15-7-17(23)8-16(22(15)28)6-14-10-19(25)12(2)4-21(14)27/h3-4,7-10,26-28H,5-6H2,1-2H3
AXKVRIWCFMANPF-UHFFFAOYSA-N
CC1=CC(O)=C(CC2=CC(Cl)=CC(CC3=C(O)C=C(C)C(Cl)=C3)=C2O)C=C1Cl
C22H19Cl3O3
null
null
4-chloro-2-({5-chloro-3-[(5-chloro-2-hydroxy-4-methylphenyl)methyl]-2-hydroxyphenyl}methyl)-5-methylphenol
null
null
null
InChI=1S/C18H26N4O5/c1-5-7-14-12(3)20-15(18(25)21(14)11-27-9-8-26-4)16(23)13-10-19-22(6-2)17(13)24/h10,24H,5-9,11H2,1-4H3
AXKXELOUDDJXHZ-UHFFFAOYSA-N
CCCC1=C(C)N=C(C(=O)C2=C(O)N(CC)N=C2)C(=O)N1COCCOC
C18H26N4O5
null
null
3-(1-ethyl-5-hydroxy-1H-pyrazole-4-carbonyl)-1-[(2-methoxyethoxy)methyl]-5-methyl-6-propyl-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C5H13N2O4P/c1-3(6)12(10,11)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)(H,10,11)
AXKXPMFBVVBMIO-UHFFFAOYSA-N
CC(N)[P](O)(=O)CC(N)C(O)=O
C5H13N2O4P
CC(N)P(=O)(CC(C(=O)O)N)O
2-amino-3-[1-aminoethyl(hydroxy)phosphoryl]propanoic acid
2-amino-3-[(1-aminoethyl)(hydroxy)phosphoryl]propanoic acid
{"alternativeParents":["CHEMONTID:0004176","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0000400","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002404","intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"kingdom":"CHEMONTID:0000000","molecula...
{"ep":2,"us":1}
null
InChI=1S/C15H11Cl3O2/c1-2-20-15(19)10-5-3-9(4-6-10)14-12(17)7-11(16)8-13(14)18/h3-8H,2H2,1H3
AXKYARQSJOTXHO-UHFFFAOYSA-N
CCOC(=O)C1=CC=C(C=C1)C2=C(C=C(C=C2Cl)Cl)Cl
C15H11Cl3O2
CCOC(=O)C1=CC=C(C=C1)C2=C(C=C(C=C2Cl)Cl)Cl
ethyl 4-(2,4,6-trichlorophenyl)benzoate
ethyl 2',4',6'-trichloro-[1,1'-biphenyl]-4-carboxylate
null
null
null
InChI=1S/C42H48O9/c1-4-42(48-28-34-23-15-8-16-24-34)35(29-45-25-31-17-9-5-10-18-31)50-41(39(42)43)51-37-36(46-26-32-19-11-6-12-20-32)30(2)49-40(44-3)38(37)47-27-33-21-13-7-14-22-33/h4-24,30,35-41,43H,1,25-29H2,2-3H3/t30-,35-,36-,37+,38+,39-,40+,41-,42+/m0/s1
AXKYMTXXBXMJRN-ICKPUZHKSA-N
CO[C@@H]1O[C@@H](C)[C@H](OCC2=CC=CC=C2)[C@@H](O[C@@H]2O[C@@H](COCC3=CC=CC=C3)[C@](OCC3=CC=CC=C3)(C=C)[C@H]2O)[C@H]1OCC1=CC=CC=C1
C42H48O9
COC1OC(C)C(OCC2=CC=CC=C2)C(OC2OC(COCC3=CC=CC=C3)C(OCC3=CC=CC=C3)(C=C)C2O)C1OCC1=CC=CC=C1
null
(2R,3R,4S,5S)-4-(benzyloxy)-5-[(benzyloxy)methyl]-2-{[(2R,3R,4R,5S,6S)-3,5-bis(benzyloxy)-2-methoxy-6-methyloxan-4-yl]oxy}-4-ethenyloxolan-3-ol
null
null
null