EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)C4=CC=CC=C4CNC(=O)N[C@@H](CC5=CC=CC=C5)C(=O)OC)CN6[C@@H]7CCCC[C@@H]7CC[C@@H]6C(=O)NC(C)(C)C
InChI: InChI=1S/C51H64N4O7/c1-33-45(31-55-43-18-12-10-15-37(43)27-28-44(55)47(57)54-51(2,3)4)61-49(62-46(33)38-21-19-35(32-56)20-22-38)39-25-23-36(24-26-39)41-17-11-9-16-40(41)30-52-50(59)53-42(48(58)60-5)29-34-13-7-6-8-14-34/h6-9,11,13-14,16-17,19-26,33,37,42-46,49,56H,10,12,15,18,27-32H2,1-5H3,(H,54,57)(H2,52,53,59)/t33-,37-,42+,43-,44-,45+,46+,49+/m1/s1
SMILES: CCO[C@@H]1CN([C@H]([C@@H]1OCC)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)C4CCCC4
InChI: InChI=1S/C25H36N2O5S/c1-3-30-21-16-27(18-7-5-6-8-18)20(23(21)31-4-2)13-14-32-19-11-9-17(10-12-19)15-22-24(28)26-25(29)33-22/h9-12,18,20-23H,3-8,13-16H2,1-2H3,(H,26,28,29)/t20-,21+,22?,23-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OCCCCCCCCN(C)CCN(C)C)N=[N+]=[N-].Cl[Cu]Cl
InChI: InChI=1S/C23H42N7O7P.2ClH.Cu/c1-18-16-30(23(32)25-22(18)31)21-15-19(26-27-24)20(37-21)17-36-38(33,34)35-14-10-8-6-5-7-9-11-29(4)13-12-28(2)3;;;/h16,19-21H,5-15,17H2,1-4H3,(H,33,34)(H,25,31,32);2*1H;/q;;;+2/p-2/t19-,20+,21+;;;/m0.../s1
SMILES: CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]3C(=C([C@H]2C4=CC=CC=C34)C)C
InChI: InChI=1S/C20H23NO2/c1-4-5-10-21-19(22)17-15-11(2)12(3)16(18(17)20(21)23)14-9-7-6-8-13(14)15/h6-9,15-18H,4-5,10H2,1-3H3/t15-,16+,17-,18+
SMILES: CC1=CC(=C(C=C1)N2C(=O)[C@H]3[C@H](N(O[C@@H]3C2=O)C4=CC=CC=C4)C5=CC=C(C=C5)F)C
InChI: InChI=1S/C25H21FN2O3/c1-15-8-13-20(16(2)14-15)27-24(29)21-22(17-9-11-18(26)12-10-17)28(31-23(21)25(27)30)19-6-4-3-5-7-19/h3-14,21-23H,1-2H3/t21-,22+,23-/m0/s1
SMILES: C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4[C@@H]5CC(=O)OC5)O)C)O)O
InChI: InChI=1S/C23H36O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h13-19,24-25,27H,3-12H2,1-2H3/t13-,14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1
SMILES: C[C@H]1C[C@H]([C@@H]2C=C(C=C[C@H]2S1)Cl)OCC3=CC(=CC=C3)OC
InChI: InChI=1S/C18H21ClO2S/c1-12-8-17(16-10-14(19)6-7-18(16)22-12)21-11-13-4-3-5-15(9-13)20-2/h3-7,9-10,12,16-18H,8,11H2,1-2H3/t12-,16-,17+,18+/m0/s1
SMILES: CC(C)OC(=O)NCCC(C)(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N
InChI: InChI=1S/C33H48N4O9S/c1-22(2)45-31(39)35-16-15-33(3,4)21-37(47(41,42)25-12-10-24(34)11-13-25)19-28(38)27(18-23-8-6-5-7-9-23)36-32(40)46-29-20-44-30-26(29)14-17-43-30/h5-13,22,26-30,38H,14-21,34H2,1-4H3,(H,35,39)(H,36,40)/t26-,27-,28+,29-,30+/m0/s1
SMILES: CSC1=CC=C(C=C1)OC2=CC3=C(C=C2)O[C@@]4([C@H](CC(=NOCC5=CC=CC=C5)C6=C[C@@H]([C@H]([C@H]3[C@@H]64)CCCCO)CCCCO)N(CC7=CC8=C(C=C7)OCO8)C(=O)C9=CC=C(C=C9)C#N)OCC=C
InChI: InChI=1S/C57H59N3O9S/c1-3-29-66-57-53(60(56(63)41-18-15-38(34-58)16-19-41)35-40-17-25-51-52(30-40)65-37-64-51)33-49(59-67-36-39-11-5-4-6-12-39)47-31-42(13-7-9-27-61)46(14-8-10-28-62)54(55(47)57)48-32-44(22-26-50(48)69-57)68-43-20-23-45(70-2)24-21-43/h3-6,11-12,15-26,30-32,42,46,53-55,61-62H,1,7-10,13-14,27-29,33,35-37H2,2H3/t42-,46+,53-,54+,55+,57+/m0/s1
SMILES: CC1=CC=C(C=C1)C(=O)N2[C@@]([C@@H]3CCCCCC3=N2)(C(F)(F)F)O
InChI: InChI=1S/C17H19F3N2O2/c1-11-7-9-12(10-8-11)15(23)22-16(24,17(18,19)20)13-5-3-2-4-6-14(13)21-22/h7-10,13,24H,2-6H2,1H3/t13-,16-/m1/s1
SMILES: C[C@]1(C[C@@H]([C@H]2N1C(=O)/C=C\CO[C@@H]3[C@H]2N(C3=O)C4=CC=C(C=C4)OC)C(=O)OC)C(=O)OC
InChI: InChI=1S/C23H26N2O8/c1-23(22(29)32-4)12-15(21(28)31-3)17-18-19(33-11-5-6-16(26)25(17)23)20(27)24(18)13-7-9-14(30-2)10-8-13/h5-10,15,17-19H,11-12H2,1-4H3/b6-5-/t15-,17+,18-,19+,23-/m0/s1
SMILES: CC(=CCCCC1=CC(=O)C[C@@H]2[C@@]13CC[C@@](C3)(C4(C2)OCCO4)C)C
InChI: InChI=1S/C22H32O3/c1-16(2)6-4-5-7-17-12-19(23)13-18-14-22(24-10-11-25-22)20(3)8-9-21(17,18)15-20/h6,12,18H,4-5,7-11,13-15H2,1-3H3/t18-,20-,21+/m0/s1
SMILES: C1=CC2=C(C(=C1)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=CN2)CC(=O)O
InChI: InChI=1S/C16H19NO7S/c18-6-9-13(21)14(22)15(23)16(24-9)25-10-3-1-2-8-12(10)7(5-17-8)4-11(19)20/h1-3,5,9,13-18,21-23H,4,6H2,(H,19,20)/t9-,13-,14+,15-,16+/m1/s1
SMILES: C1=CC=C(C=C1)[C@@H]2[C@H](O2)[C@H]3[C@@H](O3)C(=O)C4=CC=C(C=C4)Br
InChI: InChI=1S/C17H13BrO3/c18-12-8-6-10(7-9-12)13(19)15-17(21-15)16-14(20-16)11-4-2-1-3-5-11/h1-9,14-17H/t14-,15+,16+,17-/m1/s1
SMILES: CC1(CC(=O)C2([C@@H]3[C@@H](C(=O)N(C3=O)C4=CC=CC=C4)ON2)C(=O)C1)C
InChI: InChI=1S/C18H18N2O5/c1-17(2)8-11(21)18(12(22)9-17)13-14(25-19-18)16(24)20(15(13)23)10-6-4-3-5-7-10/h3-7,13-14,19H,8-9H2,1-2H3/t13-,14+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N=S2(=O)O[C@@H]3CO[C@@]4([C@H]([C@@H]3O2)OC(O4)(C)C)COS(=O)(=O)N
InChI: InChI=1S/C16H22N2O11S3/c1-10-4-6-11(7-5-10)30(19,20)18-32(23)27-12-8-24-16(9-25-31(17,21)22)14(13(12)28-32)26-15(2,3)29-16/h4-7,12-14H,8-9H2,1-3H3,(H2,17,21,22)/t12-,13-,14+,16+,32?/m1/s1
SMILES: C1=CC=C(C=C1)CC[C@@H]2[C@@H]([C@H](O[C@H]2N3C=CC(=O)NC3=O)CO)O
InChI: InChI=1S/C17H20N2O5/c20-10-13-15(22)12(7-6-11-4-2-1-3-5-11)16(24-13)19-9-8-14(21)18-17(19)23/h1-5,8-9,12-13,15-16,20,22H,6-7,10H2,(H,18,21,23)/t12-,13-,15+,16-/m1/s1
SMILES: C/C=C/C(=O)O[C@@H]1C2=C([C@H](C3C(C2(C)C)([C@H](C4[C@](C1=O)([C@H](CC5[C@]4(CO5)OC(=O)C)O)C)OC(=O)C6=CC=CC=C6)OC(=O)O3)OC(=O)[C@@H]([C@H](C=C(C)C)NC(=O)OC(C)(C)C)O)C
InChI: InChI=1S/C46H57NO17/c1-12-16-29(50)58-33-30-23(4)32(59-39(54)31(51)26(19-22(2)3)47-40(55)63-42(6,7)8)36-46(43(30,9)10,64-41(56)61-36)37(60-38(53)25-17-14-13-15-18-25)34-44(11,35(33)52)27(49)20-28-45(34,21-57-28)62-24(5)48/h12-19,26-28,31-34,36-37,49,51H,20-21H2,1-11H3,(H,47,55)/b16-12+/t26-,27-,28?,31+,32+,33+,34?,36?,37-,44+,45-,46?/m0/s1
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C)O)OC(=O)C4=CC=CC=C4)Br)OC(=O)OCC(Cl)(Cl)Cl)C)OC(=O)C
InChI: InChI=1S/C41H56BrCl3O10Si/c1-21(2)56(22(3)4,23(5)6)55-29-19-40(50)35(54-36(48)27-16-14-13-15-17-27)32-24(7)28(42)18-30(53-37(49)51-20-41(43,44)45)39(32,12)34(47)33(52-26(9)46)31(25(29)8)38(40,10)11/h13-17,21-23,28-30,32-33,35,50H,7,18-20H2,1-6,8-12H3/t28-,29-,30-,32-,33+,35-,39+,40+/m0/s1
SMILES: COC1=C(C=C(C=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3CC5=C2C(=O)C=C(C5=O)Br)C(=O)N(C4=O)CCCC(=O)O)O
InChI: InChI=1S/C27H24BrNO8/c1-37-20-7-4-12(9-18(20)30)22-13-5-6-14-23(27(36)29(26(14)35)8-2-3-21(32)33)15(13)10-16-24(22)19(31)11-17(28)25(16)34/h4-5,7,9,11,14-15,22-23,30H,2-3,6,8,10H2,1H3,(H,32,33)/t14-,15+,22-,23-/m0/s1
SMILES: C1C[C@H]2C[C@H]1C[C@H]2NC(=S)NNC3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]
InChI: InChI=1S/C15H17F3N4O2S/c16-15(17,18)10-3-4-11(13(7-10)22(23)24)20-21-14(25)19-12-6-8-1-2-9(12)5-8/h3-4,7-9,12,20H,1-2,5-6H2,(H2,19,21,25)/t8-,9-,12+/m0/s1
SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
InChI: InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27-/m1/s1
SMILES: CCCCSC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N)N)O)N)O
InChI: InChI=1S/C22H45N5O9S/c1-2-3-4-37-7-11-14(28)12(26)17(31)22(34-11)36-20-9(25)5-8(24)19(18(20)32)35-21-13(27)16(30)15(29)10(6-23)33-21/h8-22,28-32H,2-7,23-27H2,1H3/t8-,9+,10+,11+,12-,13+,14+,15+,16+,17+,18-,19+,20-,21+,22+/m0/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=CC=C(C=C4)OCCO)C5=CC=C(C=C5)Cl)NC6=CC=C(C=C6)F)[C@@H]7[C@H]1C(=O)N(C7=O)C8=CC=C(C=C8)NC9=CC=CC=C9
InChI: InChI=1S/C46H38ClFN4O6/c47-29-10-8-28(9-11-29)46-39(43(55)52(45(46)57)50-33-14-12-30(48)13-15-33)26-38-36(41(46)27-6-20-35(21-7-27)58-25-24-53)22-23-37-40(38)44(56)51(42(37)54)34-18-16-32(17-19-34)49-31-4-2-1-3-5-31/h1-22,37-41,49-50,53H,23-26H2/t37-,38+,39-,40-,41-,46+/m0/s1
SMILES: CC(=O)O.CC(=O)O.CC(=O)O.C1[C@H]([C@@H](C[C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)N
InChI: InChI=1S/C12H25N3O6.3C2H4O2/c13-3-8-9(17)10(18)11(19)12(21-8)20-7-2-6(16)4(14)1-5(7)15;3*1-2(3)4/h4-12,16-19H,1-3,13-15H2;3*1H3,(H,3,4)/t4-,5-,6-,7-,8-,9-,10+,11-,12+;;;/m1.../s1
SMILES: C[C@@]12CCCC([C@H]1CC[C@]([C@H]2CC[C@@](C)(C=C)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)(C)O)(C)C
InChI: InChI=1S/C25H44O6/c1-7-23(4,31-21-20(28)19(27)16(26)15-30-21)13-9-18-24(5)12-8-11-22(2,3)17(24)10-14-25(18,6)29/h7,16-21,26-29H,1,8-15H2,2-6H3/t16-,17-,18+,19+,20-,21+,23-,24-,25+/m1/s1
SMILES: CCCC[N+](CCCC)(CCCC)CCCC.CC(=O)[C@]1([C@H](C=C2[C@@]1([C@@H](C[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)OC(=O)C)C)OS(=O)(=O)[O-])O[Si](C)(C)C
InChI: InChI=1S/C28H44O10SSi.C16H36N/c1-16(29)28(38-40(6,7)8)25(37-39(32,33)34)15-23-21-10-9-19-13-20(35-17(2)30)11-12-26(19,4)22(21)14-24(27(23,28)5)36-18(3)31;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h15,19-22,24-25H,9-14H2,1-8H3,(H,32,33,34);5-16H2,1-4H3/q;+1/p-1/t19-,20-,21+,22-,24+,25-,26-,27+,28+;/m0./s1
SMILES: CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)C(=O)C[C@@H]2C=C[C@H]3[C@H](O2)CO[C@H](O3)C4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7
InChI: InChI=1S/C42H44O9/c1-44-42-40(47-27-31-18-10-4-11-19-31)39(46-26-30-16-8-3-9-17-30)38(45-25-29-14-6-2-7-15-29)37(51-42)34(43)24-33-22-23-35-36(49-33)28-48-41(50-35)32-20-12-5-13-21-32/h2-23,33,35-42H,24-28H2,1H3/t33-,35-,36+,37+,38+,39-,40-,41+,42-/m0/s1
SMILES: CC(=O)CCC(=O)O[C@H]1[C@@H](C=CO[C@@H]1COCC2=CC=CC=C2)OCC3=CC=CC=C3
InChI: InChI=1S/C25H28O6/c1-19(26)12-13-24(27)31-25-22(30-17-21-10-6-3-7-11-21)14-15-29-23(25)18-28-16-20-8-4-2-5-9-20/h2-11,14-15,22-23,25H,12-13,16-18H2,1H3/t22-,23-,25+/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)OP(=O)(NC[C@@H]6[C@H]([C@H]([C@@H](O6)N7C=CC(=O)NC7=O)O)O)OC
InChI: InChI=1S/C46H58N5O15PSi/c1-45(2,3)68(7,8)66-40-39(65-67(58,61-6)47-26-33-37(54)38(55)41(63-33)50-24-22-35(52)48-43(50)56)34(64-42(40)51-25-23-36(53)49-44(51)57)27-62-46(28-12-10-9-11-13-28,29-14-18-31(59-4)19-15-29)30-16-20-32(60-5)21-17-30/h9-25,33-34,37-42,54-55H,26-27H2,1-8H3,(H,47,58)(H,48,52,56)(H,49,53,57)/t33-,34-,37-,38-,39-,40-,41-,42-,67?/m1/s1
SMILES: CC1(COC2(C[C@@H]3CC(=C[C@@H]3C2)CS(=NC)(=O)C4=CC=CC=C4)OC1)C
InChI: InChI=1S/C21H29NO3S/c1-20(2)14-24-21(25-15-20)11-17-9-16(10-18(17)12-21)13-26(23,22-3)19-7-5-4-6-8-19/h4-9,17-18H,10-15H2,1-3H3/t17-,18+,26?/m1/s1
SMILES: CC1=C(C[C@@H]([C@@H](C1)C(=O)NNC(=O)C2=CC(=CC=C2)Cl)C(=O)O)C
InChI: InChI=1S/C17H19ClN2O4/c1-9-6-13(14(17(23)24)7-10(9)2)16(22)20-19-15(21)11-4-3-5-12(18)8-11/h3-5,8,13-14H,6-7H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,14+/m1/s1
SMILES: CC(=O)[C@]1(CC[C@H]2[C@@]1(C[C@@H]([C@@]3([C@@H]2CCC4=CC(=O)CC[C@@]43C)F)O)C)OC(=O)C
InChI: InChI=1S/C23H31FO5/c1-13(25)22(29-14(2)26)10-8-17-18-6-5-15-11-16(27)7-9-20(15,3)23(18,24)19(28)12-21(17,22)4/h11,17-19,28H,5-10,12H2,1-4H3/t17-,18-,19+,20+,21+,22+,23-/m1/s1
SMILES: CC1=CC(=C(C=C1)NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)C
InChI: InChI=1S/C22H26N2O5/c1-11-4-7-16(12(2)8-11)23-17(25)10-29-22(28)13(3)24-20(26)18-14-5-6-15(9-14)19(18)21(24)27/h4,7-8,13-15,18-19H,5-6,9-10H2,1-3H3,(H,23,25)/t13-,14-,15+,18-,19+/m1/s1
SMILES: CC1C[C@H]2[C@@H]3CCC(=O)[C@]3(CC[C@@H]2[C@@]4([C@@H]1CC(=O)CC4)C)C
InChI: InChI=1S/C20H30O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h12,14-17H,4-11H2,1-3H3/t12?,14-,15-,16-,17+,19+,20-/m0/s1
SMILES: C[C@]12CC[C@@H]3[C@]4(CCC(C[C@]45C=C[C@@]3([C@@H]1CC[C@]2(CN(CCCOC)C(=O)NC6=CC=C(C=C6)OC)O)C(=C5)C(=O)C7=CC=C(O7)C8=C(C=CC(=C8)C(F)(F)F)Cl)O)C
InChI: InChI=1S/C46H52ClF3N2O7/c1-41-17-14-30(53)25-43(41)20-21-45(33(26-43)39(54)36-13-12-35(59-36)32-24-28(46(48,49)50)6-11-34(32)47)37(41)15-18-42(2)38(45)16-19-44(42,56)27-52(22-5-23-57-3)40(55)51-29-7-9-31(58-4)10-8-29/h6-13,20-21,24,26,30,37-38,53,56H,5,14-19,22-23,25,27H2,1-4H3,(H,51,55)/t30?,37-,38-,41-,42+,43+,44-,45-/m1/s1
SMILES: C[C@@H]1CCC(=O)[C@H]([C@@]1(C)CCC2=CC3=C(C=CC(=C3C=C2)OC)OC)C
InChI: InChI=1S/C23H30O3/c1-15-6-9-20(24)16(2)23(15,3)13-12-17-7-8-18-19(14-17)22(26-5)11-10-21(18)25-4/h7-8,10-11,14-16H,6,9,12-13H2,1-5H3/t15-,16-,23+/m1/s1
SMILES: C[C@H]1[C@H]([C@@H]([C@@H](P1C2=CC=CC=C2P3[C@H]([C@H]([C@@H]([C@@H]3C)OCC4=CC=CC=C4)OCC5=CC=CC=C5)C)C)OCC6=CC=CC=C6)OCC7=CC=CC=C7
InChI: InChI=1S/C46H52O4P2/c1-33-43(47-29-37-19-9-5-10-20-37)44(48-30-38-21-11-6-12-22-38)34(2)51(33)41-27-17-18-28-42(41)52-35(3)45(49-31-39-23-13-7-14-24-39)46(36(52)4)50-32-40-25-15-8-16-26-40/h5-28,33-36,43-46H,29-32H2,1-4H3/t33-,34-,35-,36-,43+,44+,45+,46+/m0/s1
SMILES: CC1([C@@H]([C@H]1C(=O)N[C@H](C(Cl)(Cl)Cl)O)C=C(Cl)Cl)C
InChI: InChI=1S/C10H12Cl5NO2/c1-9(2)4(3-5(11)12)6(9)7(17)16-8(18)10(13,14)15/h3-4,6,8,18H,1-2H3,(H,16,17)/t4-,6+,8+/m1/s1
SMILES: C/C(=C/CC[C@@]1(CC[C@@]2(C([C@H]1O)CCC3[C@]2(CCC4[C@@]3(CC[C@@H]([C@@]4(C)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C)CO)/CO
InChI: InChI=1S/C42H72O15/c1-22(17-43)7-6-12-42(20-46)16-15-40(4)23(35(42)53)8-9-27-38(2)13-11-28(57-37-34(52)32(50)30(48)25(19-45)56-37)39(3,26(38)10-14-41(27,40)5)21-54-36-33(51)31(49)29(47)24(18-44)55-36/h7,23-37,43-53H,6,8-21H2,1-5H3/b22-7-/t23?,24-,25-,26?,27?,28+,29-,30-,31+,32+,33-,34-,35-,36-,37+,38+,39+,40-,41-,42-/m1/s1
SMILES: CC1=CC(=O)C2=C(C1=O)[C@H](C3=CC[C@H]4[C@@H]([C@@H]3C2)C(=O)N(C4=O)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)C6=C(C(=CC=C6)OC)O
InChI: InChI=1S/C32H23F6NO6/c1-13-8-22(40)21-12-20-17(24(26(21)27(13)41)18-4-3-5-23(45-2)28(18)42)6-7-19-25(20)30(44)39(29(19)43)16-10-14(31(33,34)35)9-15(11-16)32(36,37)38/h3-6,8-11,19-20,24-25,42H,7,12H2,1-2H3/t19-,20+,24+,25-/m0/s1
SMILES: CC(=O)[C@H]1CC[C@H]2[C@@]1(C[C@@H]([C@@H]3[C@@H]2CC[C@@H]4[C@@]3(C(=O)CC5(C4)OCCO5)C)OC(=O)C)C
InChI: InChI=1S/C25H36O6/c1-14(26)18-7-8-19-17-6-5-16-11-25(29-9-10-30-25)13-21(28)24(16,4)22(17)20(31-15(2)27)12-23(18,19)3/h16-20,22H,5-13H2,1-4H3/t16-,17+,18+,19+,20-,22-,23+,24+/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)/C(=C/C2=CC=C(O2)[C@@H]3C[C@@H]3C)/C#N
InChI: InChI=1S/C19H24N2O2/c1-12-5-3-4-6-17(12)21-19(22)14(11-20)10-15-7-8-18(23-15)16-9-13(16)2/h7-8,10,12-13,16-17H,3-6,9H2,1-2H3,(H,21,22)/b14-10+/t12-,13+,16-,17+/m1/s1
SMILES: CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCC[N+](C2)(C1)CC4=CC=CC=C4)C5=CC=CC=C5N3)(C6=C(C=C7C(=C6)[C@]89CCN1[C@H]8[C@@](C=CC1)([C@H]([C@@]([C@@H]9N7C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.C[O-]
InChI: InChI=1S/C54H67N4O9.CH3O/c1-8-50(62)29-36-30-53(48(60)65-6,44-38(37-19-13-14-21-41(37)55-44)20-15-26-58(32-36,33-50)31-35-17-11-10-12-18-35)40-27-39-42(28-43(40)64-5)56(4)46-52(39)23-25-57-24-16-22-51(9-2,45(52)57)47(67-34(3)59)54(46,63)49(61)66-7;1-2/h10-14,16-19,21-22,27-28,36,45-47,55,62-63H,8-9,15,20,23-26,29-33H2,1-7H3;1H3/q+1;-1/t36-,45+,46-,47-,50+,51-,52-,53+,54+,58?;/m1./s1
SMILES: COC1=C2C(=C(C=C1)[N+](=O)[O-])[C@H]3C=CC[C@H]3[C@H](N2)C4=CN=CC=C4
InChI: InChI=1S/C18H17N3O3/c1-24-15-8-7-14(21(22)23)16-12-5-2-6-13(12)17(20-18(15)16)11-4-3-9-19-10-11/h2-5,7-10,12-13,17,20H,6H2,1H3/t12-,13+,17+/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C=O)C(C)C
InChI: InChI=1S/C23H42N6O6/c1-13(2)17-8-7-14(3)10-19(17)35-23(34)29-18(12-31)21(33)27-15(4)20(32)28-16(11-30)6-5-9-26-22(24)25/h11,13-19,31H,5-10,12H2,1-4H3,(H,27,33)(H,28,32)(H,29,34)(H4,24,25,26)/t14-,15+,16+,17+,18-,19-/m1/s1
SMILES: CO[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)CCCN=C(N)N)OCCC2=CC=CC=C2)COCC3=CC4=CC=CC=C4C=C3)O
InChI: InChI=1S/C31H40N4O6/c1-38-29-27(35-26(36)12-7-16-34-31(32)33)30(40-17-15-21-8-3-2-4-9-21)41-25(28(29)37)20-39-19-22-13-14-23-10-5-6-11-24(23)18-22/h2-6,8-11,13-14,18,25,27-30,37H,7,12,15-17,19-20H2,1H3,(H,35,36)(H4,32,33,34)/t25-,27-,28-,29-,30?/m1/s1
SMILES: CC1=CC=C(C=C1)C(=O)O[C@@H]2C[C@H](O[C@H]2CO)N3C=CC(=NC3=O)NC(=O)C4=CC=CC=C4
InChI: InChI=1S/C24H23N3O6/c1-15-7-9-17(10-8-15)23(30)33-18-13-21(32-19(18)14-28)27-12-11-20(26-24(27)31)25-22(29)16-5-3-2-4-6-16/h2-12,18-19,21,28H,13-14H2,1H3,(H,25,26,29,31)/t18-,19+,21+/m1/s1
SMILES: C[As](=O)(C)C[C@@H]1[C@H]([C@H]([C@@H](O1)OC[C@H](CS(=O)(=O)O)O)O)O
InChI: InChI=1S/C10H21AsO9S/c1-11(2,15)3-7-8(13)9(14)10(20-7)19-4-6(12)5-21(16,17)18/h6-10,12-14H,3-5H2,1-2H3,(H,16,17,18)/t6-,7-,8-,9-,10-/m1/s1
SMILES: CC[C@@H]1[C@@]2(C([C@H](C(=O)[C@@H](CC[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3CC([C@H]([C@H](O3)C)N(C)C)OC(=O)C)(C)OC)C)C)N(C(=O)O2)C/C=C/CC4=CC=CC=C4)C
InChI: InChI=1S/C44H66N2O11/c1-13-34-44(9)39(46(42(51)57-44)24-18-17-21-32-19-15-14-16-20-32)27(3)37(48)26(2)22-23-43(8,52-12)40(28(4)38(49)29(5)41(50)55-34)56-35-25-33(54-31(7)47)36(45(10)11)30(6)53-35/h14-20,26-30,33-36,39-40H,13,21-25H2,1-12H3/b18-17+/t26-,27+,28+,29-,30-,33?,34-,35+,36+,39?,40-,43-,44-/m1/s1
SMILES: CC1=CC[C@]([C@@]2([C@@H]1C[C@]3(CC(=O)C(=C(C)C)[C@@H]3CC2)C)C)(C)O
InChI: InChI=1S/C21H32O2/c1-13(2)18-15-8-9-20(5)16(11-19(15,4)12-17(18)22)14(3)7-10-21(20,6)23/h7,15-16,23H,8-12H2,1-6H3/t15-,16+,19-,20-,21-/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)CSC2=NN=C(N2C(C)C)C3=CC=C(C=C3)OC
InChI: InChI=1S/C21H30N4O2S/c1-14(2)25-20(16-9-11-17(27-4)12-10-16)23-24-21(25)28-13-19(26)22-18-8-6-5-7-15(18)3/h9-12,14-15,18H,5-8,13H2,1-4H3,(H,22,26)/t15-,18-/m1/s1
SMILES: C[C@@]1(CO1)C(=O)O[C@H]2CC(=C)[C@@H]3C[C@@H]([C@@]([C@@H]3[C@@H]4[C@@H]2C(=C)C(=O)O4)(CBr)O)O
InChI: InChI=1S/C19H23BrO7/c1-8-4-11(26-17(23)18(3)7-25-18)13-9(2)16(22)27-15(13)14-10(8)5-12(21)19(14,24)6-20/h10-15,21,24H,1-2,4-7H2,3H3/t10-,11-,12-,13+,14-,15-,18+,19+/m0/s1
SMILES: CC1(O[C@@H]2[C@@H]([C@H](O[C@@H]2O1)CC[N+](=O)[O-])OC[C@@H]3[C@H]([C@@H]4[C@H](O3)OC(O4)(C)C)OCC=C)C
InChI: InChI=1S/C20H31NO10/c1-6-9-24-14-12(27-18-16(14)29-20(4,5)31-18)10-25-13-11(7-8-21(22)23)26-17-15(13)28-19(2,3)30-17/h6,11-18H,1,7-10H2,2-5H3/t11-,12-,13-,14-,15-,16-,17-,18-/m1/s1
SMILES: C1[C@H]2[C@@]1([C@H]([C@@H]3[C@H]2OS(=O)(=O)O3)OCC4=CC=CC=C4)COCC5=CC=CC=C5
InChI: InChI=1S/C21H22O6S/c22-28(23)26-18-17-11-21(17,14-24-12-15-7-3-1-4-8-15)20(19(18)27-28)25-13-16-9-5-2-6-10-16/h1-10,17-20H,11-14H2/t17-,18+,19+,20+,21+/m1/s1
SMILES: C[C@H]1CCC=C2[C@@]1([C@@H](C3=C(C2)OC(=O)C3(C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C)C
InChI: InChI=1S/C24H42O3Si2/c1-16-13-12-14-17-15-18-19(20(23(16,17)5)27-28(7,8)9)24(6,21(25)26-18)29(10,11)22(2,3)4/h14,16,20H,12-13,15H2,1-11H3/t16-,20+,23+,24?/m0/s1
SMILES: CC1(CC2=C([C@@H]([C@@H](O2)[N+](=O)[O-])C3=CC=CC=C3)C(=O)C1)C
InChI: InChI=1S/C16H17NO4/c1-16(2)8-11(18)14-12(9-16)21-15(17(19)20)13(14)10-6-4-3-5-7-10/h3-7,13,15H,8-9H2,1-2H3/t13-,15+/m0/s1
SMILES: C[C@@H]([C@](C(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O)O
InChI: InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12-,13-,15+/m0/s1
SMILES: CC(C)OC(=O)NCCCCC(C)(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=CC(=C4)N
InChI: InChI=1S/C35H52N4O9S/c1-24(2)47-33(41)37-17-9-8-16-35(3,4)23-39(49(43,44)27-14-10-13-26(36)20-27)21-30(40)29(19-25-11-6-5-7-12-25)38-34(42)48-31-22-46-32-28(31)15-18-45-32/h5-7,10-14,20,24,28-32,40H,8-9,15-19,21-23,36H2,1-4H3,(H,37,41)(H,38,42)/t28-,29-,30+,31-,32+/m0/s1
SMILES: CCCCCCCCCCCCCCCC(=O)NC1=NC(=S)N(C=C1)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O
InChI: InChI=1S/C25H43N3O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(30)26-20-16-17-28(25(34)27-20)24-23(32)22(31)19(18-29)33-24/h16-17,19,22-24,29,31-32H,2-15,18H2,1H3,(H,26,27,30,34)/t19-,22-,23+,24-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@@](O1)(C(=O)C2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3
InChI: InChI=1S/C22H28O5SSi/c1-21(2,3)29(4,5)26-16-19-22(27-19,20(23)17-12-8-6-9-13-17)28(24,25)18-14-10-7-11-15-18/h6-15,19H,16H2,1-5H3/t19-,22+/m1/s1
SMILES: CC(=O)O[C@@H]1CCC[C@@]2([C@@H]1C[C@H](C2(OC)OC)C(=O)OC)C(=O)OC
InChI: InChI=1S/C17H26O8/c1-10(18)25-13-7-6-8-16(15(20)22-3)11(13)9-12(14(19)21-2)17(16,23-4)24-5/h11-13H,6-9H2,1-5H3/t11-,12+,13-,16-/m1/s1
SMILES: CC1(OC[C@@H](O1)[C@@H]2[C@@H]([C@@H](OC(O2)C3=CC=CC=C3)C[Se+]4C[C@@H]([C@H]([C@@H]4COCC5=CC=C(C=C5)OC)OCC6=CC=C(C=C6)OC)OCC7=CC=C(C=C7)OC)OS(=O)(=O)[O-])C
InChI: InChI=1S/C45H54O14SSe/c1-45(2)55-26-37(58-45)42-43(59-60(46,47)48)39(56-44(57-42)33-9-7-6-8-10-33)29-61-28-38(53-24-31-13-19-35(50-4)20-14-31)41(54-25-32-15-21-36(51-5)22-16-32)40(61)27-52-23-30-11-17-34(49-3)18-12-30/h6-22,37-44H,23-29H2,1-5H3/t37-,38+,39+,40+,41-,42-,43-,44?,61?/m1/s1
SMILES: C1=C(C2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@@H](O3)CO)O)O)N)I
InChI: InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7+,8+,11+/m0/s1
SMILES: C1C=CC[C@H]([C@@H]1C(=O)NC2=CC=CC(=C2)C(=O)NC3=NC=CS3)C(=O)O
InChI: InChI=1S/C18H17N3O4S/c22-15(21-18-19-8-9-26-18)11-4-3-5-12(10-11)20-16(23)13-6-1-2-7-14(13)17(24)25/h1-5,8-10,13-14H,6-7H2,(H,20,23)(H,24,25)(H,19,21,22)/t13-,14-/m1/s1
SMILES: C[N+]1=C2C=CC(=NN2C=C1)S/C=C/C3=C(N4[C@@H]([C@@H](C4=O)NC(=O)/C(=N\OC5CCCC5)/C6=NSC(=N6)N)SC3)C(=O)[O-]
InChI: InChI=1S/C25H25N9O5S3/c1-32-9-10-33-16(32)7-6-15(29-33)40-11-8-13-12-41-23-18(22(36)34(23)19(13)24(37)38)27-21(35)17(20-28-25(26)42-31-20)30-39-14-4-2-3-5-14/h6-11,14,18,23H,2-5,12H2,1H3,(H3-,26,27,28,31,35,37,38)/b11-8+,30-17-/t18-,23-/m1/s1
SMILES: CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4(C[C@@H]([C@@H](C([C@H]4[C@H]([C@@H]3O)OC(=O)C)(C)C)OC(=O)C)O)C)C(=O)[C@@H]2COC
InChI: InChI=1S/C27H40O10/c1-12(28)35-18-8-15-9-27(22(32)16(15)11-34-7)20(18)26(6)10-17(31)24(37-14(3)30)25(4,5)21(26)19(23(27)33)36-13(2)29/h15-21,23-24,31,33H,8-11H2,1-7H3/t15-,16-,17+,18+,19-,20+,21-,23+,24+,26+,27+/m1/s1
SMILES: C[C@H]1[C@H](OC(=S)N1C(=O)C[C@@H]2CC3=CC=CC=C3C2=O)C4=CC=CC=C4
InChI: InChI=1S/C21H19NO3S/c1-13-20(14-7-3-2-4-8-14)25-21(26)22(13)18(23)12-16-11-15-9-5-6-10-17(15)19(16)24/h2-10,13,16,20H,11-12H2,1H3/t13-,16-,20-/m0/s1
SMILES: CCCCC[C@@H]([C@@H](C)C(=O)N1[C@@H]([C@@H](OC1=O)C2=CC=CC=C2)C)O
InChI: InChI=1S/C19H27NO4/c1-4-5-7-12-16(21)13(2)18(22)20-14(3)17(24-19(20)23)15-10-8-6-9-11-15/h6,8-11,13-14,16-17,21H,4-5,7,12H2,1-3H3/t13-,14-,16+,17-/m1/s1
SMILES: CC(C)(C)OC(=O)N1C[C@H]([C@@H]([C@](C1)(COC(=O)C2=CC=CC=C2)O)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
InChI: InChI=1S/C32H33NO9/c1-31(2,3)42-30(37)33-19-25(40-28(35)23-15-9-5-10-16-23)26(41-29(36)24-17-11-6-12-18-24)32(38,20-33)21-39-27(34)22-13-7-4-8-14-22/h4-18,25-26,38H,19-21H2,1-3H3/t25-,26+,32+/m1/s1
SMILES: C[C@]12CC[C@](C[C@H]1C3=CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@H]([C@]4(C)CC=O)C(C)(C)C(=O)OC)C)(C)C(=O)O
InChI: InChI=1S/C31H48O5/c1-26(2,25(35)36-8)22-11-12-31(7)23(29(22,5)17-18-32)10-9-20-21-19-28(4,24(33)34)14-13-27(21,3)15-16-30(20,31)6/h9,18,21-23H,10-17,19H2,1-8H3,(H,33,34)/t21-,22-,23+,27+,28-,29-,30+,31+/m0/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]([C@@H]([C@H](/C(=C/C2=CC=CC=C2)/O1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C37H72O5Si4/c1-34(2,3)43(13,14)38-27-30-32(41-45(17,18)36(7,8)9)33(42-46(19,20)37(10,11)12)31(40-44(15,16)35(4,5)6)29(39-30)26-28-24-22-21-23-25-28/h21-26,30-33H,27H2,1-20H3/b29-26-/t30-,31+,32-,33-/m1/s1
SMILES: C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)([O-])OP(=O)([O-])[O-])O)O)C(=O)N
InChI: InChI=1S/C8H15N4O14P3/c9-6(15)7-10-2-12(11-7)8-5(14)4(13)3(24-8)1-23-28(19,20)26-29(21,22)25-27(16,17)18/h2-5,8,13-14H,1H2,(H2,9,15)(H,19,20)(H,21,22)(H2,16,17,18)/p-3/t3-,4-,5-,8-/m1/s1
SMILES: CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@](C4=O)(C(=O)OC)O)C)C=O.[Mg+2]
InChI: InChI=1S/C55H71N4O7.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)66-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)51(58-43)50-52-49(53(62)55(50,64)54(63)65-11)37(10)44(59-52)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,64H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+;/t32-,33-,36+,40+,55-;/m1./s1
SMILES: C[N+]1(C2CC(CC1[C@@H]3[C@H]2O3)OC4C5=CC=CC=C5CSC6=CC=CC=C46)C.CS(=O)(=O)[O-]
InChI: InChI=1S/C23H26NO2S.CH4O3S/c1-24(2)18-11-15(12-19(24)23-22(18)26-23)25-21-16-8-4-3-7-14(16)13-27-20-10-6-5-9-17(20)21;1-5(2,3)4/h3-10,15,18-19,21-23H,11-13H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1/t15?,18?,19?,21?,22-,23+;
SMILES: COC(=O)[C@@H]1CC=C[C@]([C@H]1C(=O)OC)(C2CC2)C(=C)C3=CC=C(C=C3)C(=O)OC
InChI: InChI=1S/C23H26O6/c1-14(15-7-9-16(10-8-15)20(24)27-2)23(17-11-12-17)13-5-6-18(21(25)28-3)19(23)22(26)29-4/h5,7-10,13,17-19H,1,6,11-12H2,2-4H3/t18-,19-,23-/m1/s1
SMILES: CCCCS(=O)(=O)N(CCN1C[C@@H]([C@H]([C@@H]1C2=CC(=C(C=C2)OC)F)C(=O)O)C3=CC4=C(C=C3)OCO4)CCOC
InChI: InChI=1S/C28H37FN2O8S/c1-4-5-14-40(34,35)31(12-13-36-2)11-10-30-17-21(19-6-9-24-25(16-19)39-18-38-24)26(28(32)33)27(30)20-7-8-23(37-3)22(29)15-20/h6-9,15-16,21,26-27H,4-5,10-14,17-18H2,1-3H3,(H,32,33)/t21-,26-,27+/m1/s1