EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC(=O)O[C@H]2[C@@H](OC3=C(C2=O)C=C(C=C3)OC)C4=CC(=C(C=C4)OC)Br
InChI: InChI=1S/C25H22BrNO8S/c1-14-4-8-17(9-5-14)36(30,31)27-25(29)35-24-22(28)18-13-16(32-2)7-11-20(18)34-23(24)15-6-10-21(33-3)19(26)12-15/h4-13,23-24H,1-3H3,(H,27,29)/t23-,24+/m0/s1
SMILES: CN(C)S(=O)(=O)C1=CC=C(C=C1)CN2C(=O)C3(CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC=CC=C5)C(=O)C6CCC(CC6)(F)F)NC2=O.Cl
InChI: InChI=1S/C34H43F2N5O5S.ClH/c1-38(2)47(45,46)28-10-8-24(9-11-28)20-41-31(43)33(37-32(41)44)16-18-39(19-17-33)21-27-22-40(23-29(27)25-6-4-3-5-7-25)30(42)26-12-14-34(35,36)15-13-26;/h3-11,26-27,29H,12-23H2,1-2H3,(H,37,44);1H/t27-,29+;/m0./s1
SMILES: CC1([C@@H]2CC[C@]1([C@@H](C2)O)C[S@@](=O)/C=C/C(=O)C3=CC=CC=C3)C
InChI: InChI=1S/C19H24O3S/c1-18(2)15-8-10-19(18,17(21)12-15)13-23(22)11-9-16(20)14-6-4-3-5-7-14/h3-7,9,11,15,17,21H,8,10,12-13H2,1-2H3/b11-9+/t15-,17-,19-,23+/m1/s1
SMILES: C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O.C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O.C1=CC=C2C(=C1)C(=CN2)CC(=O)O.C1=COC(=C1)CNC2=NC=NC3=C2NC=N3
InChI: InChI=1S/C19H22O6.C12H13NO2.C10H9N5O.C10H9NO2/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22;14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11;1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9;12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22);1-2,5-6,8,13H,3-4,7H2,(H,14,15);1-3,5-6H,4H2,(H2,11,12,13,14,15);1-4,6,11H,5H2,(H,12,13)/t10-,11+,12-,13-,16-,17+,18+,19-;;;/m1.../s1
SMILES: CC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](C[C@@H](O2)N3C4=CC=CC=C4C(=O)NC3=O)OC(=O)C5=CC=C(C=C5)C
InChI: InChI=1S/C29H26N2O7/c1-17-7-11-19(12-8-17)27(33)36-16-24-23(38-28(34)20-13-9-18(2)10-14-20)15-25(37-24)31-22-6-4-3-5-21(22)26(32)30-29(31)35/h3-14,23-25H,15-16H2,1-2H3,(H,30,32,35)/t23-,24+,25+/m0/s1
SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
InChI: InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(38)42-7-17-22(44-25(39)9-3-13(30)19(35)14(31)4-9)23(21(37)27(41)43-17)45-26(40)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-37,41H,7H2/t17-,21-,22-,23-,27?/m1/s1
SMILES: C[C@@H]1[C@H]2[C@@H](C(=O)N(C2=O)C3=CC=CC=C3)C4([NH2+]1)C(=O)C5=CC=CC=C5C4=O
InChI: InChI=1S/C21H16N2O4/c1-11-15-16(20(27)23(19(15)26)12-7-3-2-4-8-12)21(22-11)17(24)13-9-5-6-10-14(13)18(21)25/h2-11,15-16,22H,1H3/p+1/t11-,15+,16+/m1/s1
SMILES: C1CC[C@H]2[C@@H](C1)CC(N2C(=O)[C@@H](C3CC4=CC=CC=C4C3)NC(=O)[C@H](CO)NC(=O)CCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N)C(=O)O
InChI: InChI=1S/C52H88N12O9/c53-26-14-12-21-38(55)46(67)61-40(22-13-15-27-54)48(69)62-39(23-17-29-59-52(56)57)47(68)58-28-16-6-4-2-1-3-5-7-25-44(66)60-41(33-65)49(70)63-45(37-30-34-18-8-9-19-35(34)31-37)50(71)64-42-24-11-10-20-36(42)32-43(64)51(72)73/h8-9,18-19,36-43,45,65H,1-7,10-17,20-33,53-55H2,(H,58,68)(H,60,66)(H,61,67)(H,62,69)(H,63,70)(H,72,73)(H4,56,57,59)/t36-,38-,39-,40-,41-,42-,43?,45+/m0/s1
SMILES: CCOC(=O)CC1[C@@H]2[C@H](C3=C(N2C(=O)[C@@H](N1C(=O)CC4=CC=CC=C4)C)C=CC(=C3)OCCCO)NC(=O)C5=CC(=C(C=C5)OC)OC
InChI: InChI=1S/C36H41N3O9/c1-5-47-32(42)21-28-34-33(37-35(43)24-12-15-29(45-3)30(19-24)46-4)26-20-25(48-17-9-16-40)13-14-27(26)39(34)36(44)22(2)38(28)31(41)18-23-10-7-6-8-11-23/h6-8,10-15,19-20,22,28,33-34,40H,5,9,16-18,21H2,1-4H3,(H,37,43)/t22-,28?,33-,34+/m0/s1
SMILES: COC1=CC=C(C=C1)N2C(=S)N(N=N2)C[NH+]3CCC[C@H]4[C@@H]3CCCC4
InChI: InChI=1S/C18H25N5OS/c1-24-16-10-8-15(9-11-16)23-18(25)22(19-20-23)13-21-12-4-6-14-5-2-3-7-17(14)21/h8-11,14,17H,2-7,12-13H2,1H3/p+1/t14-,17-/m0/s1
SMILES: C[C@H](CC1=CC=CC=C1)[C@@H](C(=C)CC[C@@]23[C@@H]([C@H]([C@@](O2)([C@@]([C@H](O3)CNC(=O)N)(C(=O)O)O)C(=O)O)O)O)OC(=O)C
InChI: InChI=1S/C26H34N2O12/c1-13(18(38-15(3)29)14(2)11-16-7-5-4-6-8-16)9-10-24-19(30)20(31)26(40-24,22(34)35)25(37,21(32)33)17(39-24)12-28-23(27)36/h4-8,14,17-20,30-31,37H,1,9-12H2,2-3H3,(H,32,33)(H,34,35)(H3,27,28,36)/t14-,17-,18-,19-,20-,24+,25-,26+/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)CSC2=NN=C(O2)COC3=CC=CC(=C3)C
InChI: InChI=1S/C19H25N3O3S/c1-13-6-5-8-15(10-13)24-11-18-21-22-19(25-18)26-12-17(23)20-16-9-4-3-7-14(16)2/h5-6,8,10,14,16H,3-4,7,9,11-12H2,1-2H3,(H,20,23)/t14-,16-/m1/s1
SMILES: C1COCCN1C(=O)CCN2C(=O)[C@H]3[C@@H]4C[C@H]([C@@H]3C2=O)C=C4
InChI: InChI=1S/C16H20N2O4/c19-12(17-5-7-22-8-6-17)3-4-18-15(20)13-10-1-2-11(9-10)14(13)16(18)21/h1-2,10-11,13-14H,3-9H2/t10-,11+,13-,14-/m0/s1
SMILES: C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC/C(=C/CO)/CO)(C)O[C@@H]3[C@H]([C@@H]([C@H](CO3)O)O)O)(C)C
InChI: InChI=1S/C25H44O7/c1-23(2)10-5-11-24(3)18(23)8-12-25(4,19(24)7-6-16(14-27)9-13-26)32-22-21(30)20(29)17(28)15-31-22/h9,17-22,26-30H,5-8,10-15H2,1-4H3/b16-9-/t17-,18-,19+,20+,21-,22+,24-,25+/m0/s1
SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CN)O)O)N)O)O)N
InChI: InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-/m1/s1
SMILES: COC1=CC=C(C=C1)[C@H]2C=C(C[C@@H]2C3=CC=C(C=C3)C#N)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C25H20ClNO/c1-28-23-12-8-20(9-13-23)25-15-21(18-6-10-22(26)11-7-18)14-24(25)19-4-2-17(16-27)3-5-19/h2-13,15,24-25H,14H2,1H3/t24-,25-/m1/s1
SMILES: C1=CC=C2C3[C@H]([C@@H](C(C2=C1)C4=CC=CC=C34)C(=O)[O-])C(=O)[O-]
InChI: InChI=1S/C18H14O4/c19-17(20)15-13-9-5-1-2-6-10(9)14(16(15)18(21)22)12-8-4-3-7-11(12)13/h1-8,13-16H,(H,19,20)(H,21,22)/p-2/t13?,14?,15-,16-/m1/s1
SMILES: COC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O
InChI: InChI=1S/C17H17N3O6/c1-26-14-8-10(20(24)25)6-7-13(14)18-15(21)9-19-16(22)11-4-2-3-5-12(11)17(19)23/h2-3,6-8,11-12H,4-5,9H2,1H3,(H,18,21)/t11-,12-/m1/s1
SMILES: CO[C@@H]1[C@@H](C=C[C@H](O1)COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3
InChI: InChI=1S/C21H20O6/c1-24-21-18(27-20(23)16-10-6-3-7-11-16)13-12-17(26-21)14-25-19(22)15-8-4-2-5-9-15/h2-13,17-18,21H,14H2,1H3/t17-,18+,21-/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C(C(=C(C=C34)O)O)F
InChI: InChI=1S/C18H23FO3/c1-18-7-6-9-10(13(18)4-5-15(18)21)2-3-11-12(9)8-14(20)17(22)16(11)19/h8-10,13,15,20-22H,2-7H2,1H3/t9-,10+,13-,15-,18-/m0/s1
SMILES: CC[C@@H]1[C@@]2([C@@H](CC(=O)O2)[C@H](C(=O)[C@@H](C[C@@]3([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC/C(=N/OCC4=CN=C5C=CC=NC5=N4)/CO3)C)O[C@H]6[C@@H]([C@H](C[C@H](O6)C)N(C)C)O)C)C)C)C
InChI: InChI=1S/C42H61N5O11/c1-11-32-42(8)29(16-33(48)58-42)24(4)34(49)22(2)17-41(7)37(57-40-35(50)31(47(9)10)15-23(3)55-40)25(5)36(26(6)39(51)56-32)52-19-28(20-53-41)46-54-21-27-18-44-30-13-12-14-43-38(30)45-27/h12-14,18,22-26,29,31-32,35-37,40,50H,11,15-17,19-21H2,1-10H3/b46-28-/t22-,23-,24-,25+,26-,29+,31+,32-,35-,36+,37-,40+,41-,42+/m1/s1
SMILES: C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C=C4[C@@]3([C@H](C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)OC(=O)C)C)OC(=O)C)C)C)OC1
InChI: InChI=1S/C31H46O6/c1-17-9-12-31(34-16-17)18(2)28-26(37-31)14-25-23-8-7-21-13-22(35-19(3)32)10-11-29(21,5)24(23)15-27(30(25,28)6)36-20(4)33/h14,17-18,21-24,26-28H,7-13,15-16H2,1-6H3/t17-,18+,21+,22+,23-,24+,26+,27+,28+,29+,30-,31-/m1/s1
SMILES: C1=CSC(=C1)CNC(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)[O-])O3
InChI: InChI=1S/C13H13NO4S/c15-12(14-6-7-2-1-5-19-7)10-8-3-4-9(18-8)11(10)13(16)17/h1-5,8-11H,6H2,(H,14,15)(H,16,17)/p-1/t8-,9+,10-,11+/m1/s1
SMILES: C[C@@H]1CC(=O)[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@H]([C@@]6([C@@]5(CC[C@@H](C6)O)C)O)O)C)C)OC1
InChI: InChI=1S/C27H42O6/c1-14-9-22(30)27(32-13-14)15(2)23-20(33-27)11-19-17-10-21(29)26(31)12-16(28)5-8-25(26,4)18(17)6-7-24(19,23)3/h14-21,23,28-29,31H,5-13H2,1-4H3/t14-,15+,16+,17-,18+,19+,20+,21-,23+,24+,25-,26+,27+/m1/s1
SMILES: CCCCC[C@@H]1[C@H]2C[C@@H]([C@@H](O1)C[C@@H]([C@H](O2)CC)Br)Br
InChI: InChI=1S/C15H26Br2O2/c1-3-5-6-7-13-15-9-11(17)14(19-13)8-10(16)12(4-2)18-15/h10-15H,3-9H2,1-2H3/t10-,11-,12+,13+,14-,15+/m0/s1
SMILES: COC(=O)CCCCCCCCO[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@@H]([C@H](O3)CN4C[C@H]([C@@H]([C@H]4CO)O)O)O)O)O)O)O)O
InChI: InChI=1S/C30H53NO17/c1-42-20(34)8-6-4-2-3-5-7-9-43-28-26(40)23(37)18(47-28)13-45-30-27(41)24(38)19(48-30)14-44-29-25(39)22(36)17(46-29)11-31-10-16(33)21(35)15(31)12-32/h15-19,21-30,32-33,35-41H,2-14H2,1H3/t15-,16-,17-,18-,19-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+/m1/s1
SMILES: CCCCCCC(C)(C)C1=CC(=C2[C@H]3CC(=CC[C@@H]3C(OC2=C1)(C)C)CSC)O
InChI: InChI=1S/C26H40O2S/c1-7-8-9-10-13-25(2,3)19-15-22(27)24-20-14-18(17-29-6)11-12-21(20)26(4,5)28-23(24)16-19/h11,15-16,20-21,27H,7-10,12-14,17H2,1-6H3/t20-,21-/m0/s1
SMILES: CC1(C2=C(C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)N=C4C1=C(C(=O)C(=C4)Cl)Cl)C
InChI: InChI=1S/C21H21Cl2NO7/c1-21(2)9-5-8(30-20-19(29)18(28)17(27)13(7-25)31-20)3-4-11(9)24-12-6-10(22)16(26)15(23)14(12)21/h3-6,13,17-20,25,27-29H,7H2,1-2H3/t13-,17+,18+,19-,20-/m1/s1
SMILES: C[C@]12CC[C@@](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)(CN(C5CCCC5)C(=O)C6CC6)O
InChI: InChI=1S/C29H45NO3/c1-27-15-16-29(33,18-30(21-5-3-4-6-21)26(32)19-7-8-19)17-20(27)9-10-22-23-11-12-25(31)28(23,2)14-13-24(22)27/h19-24,33H,3-18H2,1-2H3/t20-,22-,23-,24-,27-,28-,29+/m0/s1
SMILES: C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC(=C(C4=O)C5=CC=CC=C5)N)C)O
InChI: InChI=1S/C26H33NO2/c1-25-12-10-18(28)14-17(25)8-9-19-20(25)11-13-26(2)21(19)15-22(27)23(24(26)29)16-6-4-3-5-7-16/h3-8,18-21,28H,9-15,27H2,1-2H3/t18-,19+,20-,21-,25-,26-/m0/s1
SMILES: C[C@@]12CC[C@@]34CCC([C@H]([C@H]3[C@@H]1CC[C@@H]5[C@]2(CC[C@@H]6[C@@]5(C[C@@H]([C@H](C6(C)C)Br)O)C)C)OC4)(C)C
InChI: InChI=1S/C30H49BrO2/c1-25(2)12-14-30-15-13-28(6)18(22(30)24(25)33-17-30)8-9-21-27(5)16-19(32)23(31)26(3,4)20(27)10-11-29(21,28)7/h18-24,32H,8-17H2,1-7H3/t18-,19-,20-,21-,22+,23+,24-,27-,28+,29+,30+/m0/s1
SMILES: CC(=O)OC1=C(C=C2C(=C1)[C@H]([C@@H]3[C@]4(CCCC([C@@H]4CC[C@@]3(O2)C)(C)C)C)C[N+](=O)[O-])OC(=O)C
InChI: InChI=1S/C26H35NO7/c1-15(28)32-20-12-17-18(14-27(30)31)23-25(5)10-7-9-24(3,4)22(25)8-11-26(23,6)34-19(17)13-21(20)33-16(2)29/h12-13,18,22-23H,7-11,14H2,1-6H3/t18-,22+,23-,25+,26+/m1/s1
SMILES: CCO[C@H]1C[C@@H]2C(=[N+](O1)[O-])C3=NO[N+](=C3[C@@H]4[C@]2([C@H](C=CC4)O[Si](C)(C)C)[N+](=O)[O-])[O-]
InChI: InChI=1S/C17H24N4O8Si/c1-5-26-13-9-11-16(19(22)27-13)14-15(20(23)29-18-14)10-7-6-8-12(28-30(2,3)4)17(10,11)21(24)25/h6,8,10-13H,5,7,9H2,1-4H3/t10-,11-,12+,13-,17+/m1/s1
SMILES: CC1=CC(=CC(=C1)P([C@@H]2CCC[C@@H]2[C@H]3CCC[C@H]3P(C4=CC(=CC(=C4)C)C)C5=CC(=CC(=C5)C)C)C6=CC(=CC(=C6)C)C)C
InChI: InChI=1S/C42H52P2/c1-27-15-28(2)20-35(19-27)43(36-21-29(3)16-30(4)22-36)41-13-9-11-39(41)40-12-10-14-42(40)44(37-23-31(5)17-32(6)24-37)38-25-33(7)18-34(8)26-38/h15-26,39-42H,9-14H2,1-8H3/t39-,40-,41-,42-/m1/s1
SMILES: CCCCC[C@@](C)(C=C[C@H]1[C@@H](C[C@@H]([C@@H]1CC=CCCCC(=O)O)O)O)O
InChI: InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/t16-,17-,18+,19-,21+/m1/s1
SMILES: CCCCN1C[C@]23C=C[C@H](O2)[C@@H]([C@@H]3C1=O)C(=O)OCC
InChI: InChI=1S/C15H21NO4/c1-3-5-8-16-9-15-7-6-10(20-15)11(12(15)13(16)17)14(18)19-4-2/h6-7,10-12H,3-5,8-9H2,1-2H3/t10-,11-,12+,15-/m0/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=C(C5=CC=CC=C5C=C4)O)C6=CC=C(C=C6)Cl)NC7=CC=C(C=C7)F)[C@@H]8[C@H]1C(=O)N(C8=O)C9=CC=CC=C9
InChI: InChI=1S/C42H31ClFN3O5/c43-25-13-11-24(12-14-25)42-34(39(50)47(41(42)52)45-27-17-15-26(44)16-18-27)22-33-30(36(42)32-19-10-23-6-4-5-9-29(23)37(32)48)20-21-31-35(33)40(51)46(38(31)49)28-7-2-1-3-8-28/h1-20,31,33-36,45,48H,21-22H2/t31-,33+,34-,35-,36+,42+/m0/s1
SMILES: C1=CC=C(C=C1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@@H]([C@@H]2OCC3=CC=CC=C3)O)O)O)CO
InChI: InChI=1S/C21H26O6/c22-11-16-17(23)18(24)19(25)21(27-13-15-9-5-2-6-10-15)20(16)26-12-14-7-3-1-4-8-14/h1-10,16-25H,11-13H2/t16-,17+,18-,19-,20+,21-/m0/s1
SMILES: CC1=C2CC[C@H]3C[C@@](CC[C@@]3([C@H]2CCC1=O)C)(C)C(=O)C(=O)O
InChI: InChI=1S/C19H26O4/c1-11-13-5-4-12-10-18(2,16(21)17(22)23)8-9-19(12,3)14(13)6-7-15(11)20/h12,14H,4-10H2,1-3H3,(H,22,23)/t12-,14-,18-,19-/m0/s1
SMILES: CC[S@@](=O)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]3COC(O3)(C)C
InChI: InChI=1S/C14H24O7S/c1-6-22(15)21-10-9(8-7-16-13(2,3)18-8)17-12-11(10)19-14(4,5)20-12/h8-12H,6-7H2,1-5H3/t8-,9-,10+,11-,12-,22+/m1/s1
SMILES: COC(=O)[C@]12CN(C[C@H]1[C@@H]([C@@H](N2)C3=CC=C(C=C3)F)C4=CC=CC=C4)S(=O)(=O)C5=CC=CC=C5[N+](=O)[O-]
InChI: InChI=1S/C26H24FN3O6S/c1-36-25(31)26-16-29(37(34,35)22-10-6-5-9-21(22)30(32)33)15-20(26)23(17-7-3-2-4-8-17)24(28-26)18-11-13-19(27)14-12-18/h2-14,20,23-24,28H,15-16H2,1H3/t20-,23-,24-,26-/m0/s1
SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
InChI: InChI=1S/C21H20O12/c22-6-14-16(28)17(29)18(30)21(32-14)33-19-12(27)4-10(25)15-11(26)5-13(31-20(15)19)7-1-2-8(23)9(24)3-7/h1-5,14,16-18,21-25,27-30H,6H2/t14-,16-,17+,18-,21+/m1/s1
SMILES: C[C@@H](C(=O)OCC(=O)C1=CNC2=CC=CC=C21)N3C(=O)[C@@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C21H20N2O5/c1-12(23-19(25)14-7-2-3-8-15(14)20(23)26)21(27)28-11-18(24)16-10-22-17-9-5-4-6-13(16)17/h2-6,9-10,12,14-15,22H,7-8,11H2,1H3/t12-,14-,15+/m0/s1
SMILES: C[C@@H]1C=C2C([C@H]3[C@@H]1C(=O)N(C3=O)C4=CC=CC=C4)NC5=CC=CC=C52
InChI: InChI=1S/C21H18N2O2/c1-12-11-15-14-9-5-6-10-16(14)22-19(15)18-17(12)20(24)23(21(18)25)13-7-3-2-4-8-13/h2-12,17-19,22H,1H3/t12-,17-,18-,19?/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)OC(=O)[C@H](CO)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)[18F])OC(=O)C)OC(=O)C
InChI: InChI=1S/C30H32FNO12/c1-15(34)39-14-24-26(41-16(2)35)27(42-17(3)36)25(31)29(43-24)44-28(37)23(12-33)32-30(38)40-13-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,22-27,29,33H,12-14H2,1-3H3,(H,32,38)/t23-,24+,25+,26+,27+,29?/m0/s1/i31-1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)C3=CC=CC=C3)N4N=CN=N4
InChI: InChI=1S/C18H18N6O5/c1-11-8-23(18(27)21-16(11)25)15-7-13(24-20-10-19-22-24)14(29-15)9-28-17(26)12-5-3-2-4-6-12/h2-6,8,10,13-15H,7,9H2,1H3,(H,21,25,27)/t13-,14+,15+/m0/s1
SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)OCC(=O)N3CCC[C@H]4[C@H]3CCCC4
InChI: InChI=1S/C20H27N5O5/c1-22-18-17(19(28)23(2)20(22)29)24(12-21-18)10-16(27)30-11-15(26)25-9-5-7-13-6-3-4-8-14(13)25/h12-14H,3-11H2,1-2H3/t13-,14+/m0/s1
SMILES: CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C.CN(C)C(=N)N=C(N)N
InChI: InChI=1S/C24H36O5.C4H11N5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19;1-9(2)4(7)8-3(5)6/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3;1-2H3,(H5,5,6,7,8)/t14-,15-,16-,18+,19+,20-,21-,23-;/m0./s1
SMILES: COC1=CC=C(C=C1)COC(=O)C2=C(CS[C@H]3N2C(=O)[C@H]3NC(=O)CSC(=N)N)SC4=CC=CC=C4CSC(=[NH2+])N.[Cl-]
InChI: InChI=1S/C26H28N6O5S4.ClH/c1-36-16-8-6-14(7-9-16)10-37-24(35)21-18(41-17-5-3-2-4-15(17)11-39-25(27)28)12-38-23-20(22(34)32(21)23)31-19(33)13-40-26(29)30;/h2-9,20,23H,10-13H2,1H3,(H3,27,28)(H3,29,30)(H,31,33);1H/t20-,23-;/m1./s1
SMILES: [3H]C1=CC=C(S1)CC[C@@](C)([C@H]2C[C@@]34CC[C@@]2([C@H]5[C@@]36CCN([C@@H]4CC7=C6C(=C(C(=C7)[3H])O)O5)CC8CC8)OC)O
InChI: InChI=1S/C31H39NO4S/c1-28(34,10-9-21-4-3-15-37-21)23-17-29-11-12-31(23,35-2)27-30(29)13-14-32(18-19-5-6-19)24(29)16-20-7-8-22(33)26(36-27)25(20)30/h3-4,7-8,15,19,23-24,27,33-34H,5-6,9-14,16-18H2,1-2H3/t23-,24-,27-,28+,29-,30+,31-/m1/s1/i8T,15T
SMILES: COC1=CC=C(C=C1)C2OC[C@H]([C@@H](O2)[C@H]3[C@@H](COC(O3)C4=CC=C(C=C4)OC)O)O
InChI: InChI=1S/C22H26O8/c1-25-15-7-3-13(4-8-15)21-27-11-17(23)19(29-21)20-18(24)12-28-22(30-20)14-5-9-16(26-2)10-6-14/h3-10,17-24H,11-12H2,1-2H3/t17-,18-,19-,20-,21?,22?/m1/s1
SMILES: CCC1=C(C2=CC3=C(C(=C(N3)[C@H]([C@]4(C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)CC)C)C)C)CC6=CC=C(C=C6)C)C7=CC=C(C=C7)C)C)C)C
InChI: InChI=1S/C45H50N4/c1-11-35-30(8)38-21-37-27(5)28(6)44(48-37)43(34-19-15-26(4)16-20-34)45(24-33-17-13-25(3)14-18-33)32(10)29(7)40(49-45)22-39-31(9)36(12-2)42(47-39)23-41(35)46-38/h13-23,43,46,48H,11-12,24H2,1-10H3/t43-,45-/m1/s1
SMILES: C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H](N(C2(C)C)CC=C)C(=O)C3=CC=CC=C3
InChI: InChI=1S/C21H29NO2/c1-5-13-22-20(19(23)16-9-7-6-8-10-16)24-18-14-15(2)11-12-17(18)21(22,3)4/h5-10,15,17-18,20H,1,11-14H2,2-4H3/t15-,17-,18-,20+/m1/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)OC(=O)C)OC(=O)C
InChI: InChI=1S/C25H24O12/c1-10-21(34-11(2)26)24(35-12(3)27)20(32)25(33-10)37-23-19(31)18-16(30)8-15(29)9-17(18)36-22(23)13-4-6-14(28)7-5-13/h4-10,20-21,24-25,28-30,32H,1-3H3/t10-,20+,21-,24-,25-/m0/s1
SMILES: CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=C[N+](=C3N)CC4=CC=C(C=C4)OC)O)O.[Cl-]
InChI: InChI=1S/C20H24N6O5.ClH/c1-3-22-19(29)16-14(27)15(28)20(31-16)26-10-23-13-17(21)25(9-24-18(13)26)8-11-4-6-12(30-2)7-5-11;/h4-7,9-10,14-16,20-21,27-28H,3,8H2,1-2H3,(H,22,29);1H/t14-,15+,16-,20+;/m0./s1
SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O
InChI: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,14-17,19H/t14-,15+/m0/s1
SMILES: CC(C)[C@@H]1[C@@H](C(=O)[C@@H]2[C@@H]3CCCC([C@@H]3C[C@@H]([C@@H]2C1=O)OC(=O)C)(C)C)O
InChI: InChI=1S/C21H32O5/c1-10(2)15-18(23)17-14(26-11(3)22)9-13-12(7-6-8-21(13,4)5)16(17)20(25)19(15)24/h10,12-17,19,24H,6-9H2,1-5H3/t12-,13-,14+,15+,16-,17+,19+/m1/s1
SMILES: C1C[NH+](CCC1[NH2+][C@@H]2C[C@@H]3[C@@H]2C=CC3)CC4=CC=CC=C4
InChI: InChI=1S/C19H26N2/c1-2-5-15(6-3-1)14-21-11-9-17(10-12-21)20-19-13-16-7-4-8-18(16)19/h1-6,8,16-20H,7,9-14H2/p+2/t16-,18+,19-/m1/s1
SMILES: COC1=C(C=C(C=C1)[N+](=O)[O-])N2C(=O)[C@H]3[C@@H]([NH2+][C@@]4([C@@H]3C2=O)C5=CC=CC=C5NC4=O)CC6=CC=CC=C6
InChI: InChI=1S/C27H22N4O6/c1-37-21-12-11-16(31(35)36)14-20(21)30-24(32)22-19(13-15-7-3-2-4-8-15)29-27(23(22)25(30)33)17-9-5-6-10-18(17)28-26(27)34/h2-12,14,19,22-23,29H,13H2,1H3,(H,28,34)/p+1/t19-,22-,23-,27+/m0/s1
SMILES: C1[C@H]2C=C[C@@H]1[C@@H]([C@H]2C(=O)NC3=C(C=CC(=C3)Cl)Cl)C(=O)O
InChI: InChI=1S/C15H13Cl2NO3/c16-9-3-4-10(17)11(6-9)18-14(19)12-7-1-2-8(5-7)13(12)15(20)21/h1-4,6-8,12-13H,5H2,(H,18,19)(H,20,21)/t7-,8+,12+,13+/m1/s1
SMILES: CC[C@@H]1[C@@]2(C([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@@H](C(=O)[C@](C(=O)O1)(C)F)C)O[C@H]3[C@H]([C@H](C[C@H](O3)C)NC(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=CC5=CC=CC=C54)C
InChI: InChI=1S/C44H66FN3O10/c1-12-33-44(10)36(48(41(53)58-44)21-16-15-20-47-22-19-30-17-13-14-18-32(30)47)28(6)34(49)26(4)24-42(8,54-11)38(29(7)37(51)43(9,45)40(52)56-33)57-39-35(50)31(46-25(2)3)23-27(5)55-39/h13-14,17-19,22,25-29,31,33,35-36,38-39,46,50H,12,15-16,20-21,23-24H2,1-11H3/t26-,27-,28+,29-,31+,33-,35+,36?,38-,39+,42-,43+,44-/m1/s1
SMILES: C1CC[C@@H]2[C@H](C1)[C@@H](CC3=C(C=C(C=C23)O)CC#N)C4=CC=C(C=C4)O
InChI: InChI=1S/C22H23NO2/c23-10-9-15-11-17(25)12-22-19-4-2-1-3-18(19)20(13-21(15)22)14-5-7-16(24)8-6-14/h5-8,11-12,18-20,24-25H,1-4,9,13H2/t18-,19+,20-/m0/s1
SMILES: CC[C@@H]1C(=C)[C@@H]2[C@@H](O2)C[C@H](O1)/C=C/C=C\C#C
InChI: InChI=1S/C15H18O2/c1-4-6-7-8-9-12-10-14-15(17-14)11(3)13(5-2)16-12/h1,6-9,12-15H,3,5,10H2,2H3/b7-6-,9-8+/t12-,13-,14+,15-/m1/s1
SMILES: CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)S)C)C)C(C)C
InChI: InChI=1S/C29H50S/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
SMILES: COC1=CC=C(C=C1)C(=O)C2=NN([C@@H]3[C@@H]2C(=O)N(C3=O)C4=C(C=CC(=C4)Cl)Cl)C5=CC=CC=C5
InChI: InChI=1S/C25H17Cl2N3O4/c1-34-17-10-7-14(8-11-17)23(31)21-20-22(30(28-21)16-5-3-2-4-6-16)25(33)29(24(20)32)19-13-15(26)9-12-18(19)27/h2-13,20,22H,1H3/t20-,22-/m1/s1
SMILES: C[C@@H]1CC(=CC(=O)[C@H]1C(=O)OC)NC2=CC(=CC(=C2)Cl)Cl
InChI: InChI=1S/C15H15Cl2NO3/c1-8-3-11(7-13(19)14(8)15(20)21-2)18-12-5-9(16)4-10(17)6-12/h4-8,14,18H,3H2,1-2H3/t8-,14+/m1/s1
SMILES: C1[C@@H]2[C@H]([C@@H]([C@H]1O)Br)C(C2=O)(C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C19H17BrO2/c20-17-15(21)11-14-16(17)19(18(14)22,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14-17,21H,11H2/t14-,15+,16-,17-/m1/s1
SMILES: CC(=C)[C@H]1C/C=C\2/[C@H]([C@@H](C[C@]3(CC(=O)[C@@H](O3)CC(=O)C1)C)OC2=O)O
InChI: InChI=1S/C19H24O6/c1-10(2)11-4-5-13-17(22)16(24-18(13)23)9-19(3)8-14(21)15(25-19)7-12(20)6-11/h5,11,15-17,22H,1,4,6-9H2,2-3H3/b13-5-/t11-,15-,16+,17+,19+/m0/s1
SMILES: C[NH+]1CC=C2[C@@H](C1)[C@H](C(C(=N)C2C#N)(C#N)C#N)C3=CC(=CC=C3)Cl
InChI: InChI=1S/C19H16ClN5/c1-25-6-5-14-15(8-21)18(24)19(10-22,11-23)17(16(14)9-25)12-3-2-4-13(20)7-12/h2-5,7,15-17,24H,6,9H2,1H3/p+1/t15?,16-,17-/m1/s1
SMILES: CN1C2=CC=CC=C2C3=C1C(=O)C[C@@H]\4[C@@H]([C@H]3C(=C/C4=C/N(C)SC)C(=O)OC)SC
InChI: InChI=1S/C23H26N2O3S2/c1-24(30-5)12-13-10-16(23(27)28-3)20-19-14-8-6-7-9-17(14)25(2)21(19)18(26)11-15(13)22(20)29-4/h6-10,12,15,20,22H,11H2,1-5H3/b13-12-/t15-,20-,22-/m0/s1
SMILES: CCOC(=O)C(=C)C[C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[Si](C5=CC=CC=C5)(C6=CC=CC=C6)C(C)(C)C)C)C)O
InChI: InChI=1S/C44H62O4Si/c1-9-47-41(46)30(2)28-40(45)31(3)37-22-23-38-36-21-20-32-29-33(24-26-43(32,7)39(36)25-27-44(37,38)8)48-49(42(4,5)6,34-16-12-10-13-17-34)35-18-14-11-15-19-35/h10-20,31,33,36-40,45H,2,9,21-29H2,1,3-8H3/t31-,33-,36-,37+,38-,39-,40-,43-,44+/m0/s1
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=CS5
InChI: InChI=1S/C22H18N2O3S/c1-14-9-11-15(12-10-14)23-21(25)18-19(17-8-5-13-28-17)24(27-20(18)22(23)26)16-6-3-2-4-7-16/h2-13,18-20H,1H3/t18-,19-,20-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)O[P@@](=S)(C)OCCC#N
InChI: InChI=1S/C35H38N3O8PS/c1-24-22-38(34(40)37-33(24)39)32-21-30(46-47(4,48)44-20-8-19-36)31(45-32)23-43-35(25-9-6-5-7-10-25,26-11-15-28(41-2)16-12-26)27-13-17-29(42-3)18-14-27/h5-7,9-18,22,30-32H,8,20-21,23H2,1-4H3,(H,37,39,40)/t30-,31+,32+,47+/m0/s1
SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1([C@@H](C[C@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)O)C
InChI: InChI=1S/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h4-5,10,15-19,24H,6-9,11H2,1-3H3/t15-,16+,17-,18-,19+,20-,21+/m0/s1
SMILES: CCSCCOC(=O)[C@H]1C(=N[C@]2([C@]1(C(=O)C3=CC=CC=C32)O)O)C
InChI: InChI=1S/C17H19NO5S/c1-3-24-9-8-23-15(20)13-10(2)18-17(22)12-7-5-4-6-11(12)14(19)16(13,17)21/h4-7,13,21-22H,3,8-9H2,1-2H3/t13-,16+,17+/m1/s1
SMILES: CC1=C2C(=CC=C1)COP(=O)(O2)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)/C=C/Br)OC(=O)[C@@H](C(C)C)N
InChI: InChI=1S/C24H29BrN3O9P/c1-13(2)20(26)23(30)36-17-9-19(28-10-15(7-8-25)22(29)27-24(28)31)35-18(17)12-34-38(32)33-11-16-6-4-5-14(3)21(16)37-38/h4-8,10,13,17-20H,9,11-12,26H2,1-3H3,(H,27,29,31)/b8-7+/t17-,18+,19+,20+,38?/m0/s1
SMILES: C1CCC(CC1)NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3N4C(=NN=N4)SC5=NC=CC=N5
InChI: InChI=1S/C18H23N7O4S/c26-18(21-11-5-2-1-3-6-11)29-13-10-28-14-12(9-27-15(13)14)25-17(22-23-24-25)30-16-19-7-4-8-20-16/h4,7-8,11-15H,1-3,5-6,9-10H2,(H,21,26)/t12-,13+,14+,15+/m0/s1
SMILES: C1=CC(=CC=C1C(=O)NCCCCCCOC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O
InChI: InChI=1S/C20H29NO9/c22-11-14-15(23)16(24)17(25)20(30-14)29-10-4-2-1-3-9-21-18(26)12-5-7-13(8-6-12)19(27)28/h5-8,14-17,20,22-25H,1-4,9-11H2,(H,21,26)(H,27,28)/t14-,15-,16+,17-,20?/m1/s1
SMILES: C1[C@@H]([C@H]([C@@H]([S+]1C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)OS(=O)(=O)O)O)CO)O)O
InChI: InChI=1S/C11H22O11S2/c12-1-5(14)10(18)11(22-24(19,20)21)7(16)4-23-3-6(15)9(17)8(23)2-13/h5-18H,1-4H2/p+1/t5-,6+,7+,8+,9-,10-,11-,23?/m1/s1
SMILES: CC(C)(C)OC(=O)CC[C@@H](CO)NC(=O)C1=C[C@@H]2[C@H]([C@@H](C1)O)OC3(O2)CC4=CC=CC=C4C3
InChI: InChI=1S/C25H33NO7/c1-24(2,3)32-21(29)9-8-18(14-27)26-23(30)17-10-19(28)22-20(11-17)31-25(33-22)12-15-6-4-5-7-16(15)13-25/h4-7,11,18-20,22,27-28H,8-10,12-14H2,1-3H3,(H,26,30)/t18-,19+,20+,22-/m0/s1
SMILES: C1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)CC(=O)NC3=CC=C(C=C3)OC(F)(F)F
InChI: InChI=1S/C17H15F3N2O4/c18-17(19,20)26-11-7-5-10(6-8-11)21-14(23)9-22-15(24)12-3-1-2-4-13(12)16(22)25/h1-2,5-8,12-13H,3-4,9H2,(H,21,23)/t12-,13+
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)[C@@H](C)OC(=O)C2=CSC(=N2)C3=CC=CC=C3
InChI: InChI=1S/C21H26N2O3S/c1-13-8-7-11-17(14(13)2)22-19(24)15(3)26-21(25)18-12-27-20(23-18)16-9-5-4-6-10-16/h4-6,9-10,12-15,17H,7-8,11H2,1-3H3,(H,22,24)/t13-,14-,15-,17+/m1/s1
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H](C=C2C1)O)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
InChI: InChI=1S/C45H80O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-42(47)48-37-28-30-44(5)36(32-37)33-41(46)43-39-27-26-38(35(4)24-22-23-34(2)3)45(39,6)31-29-40(43)44/h33-35,37-41,43,46H,7-32H2,1-6H3/t35-,37+,38-,39+,40+,41-,43+,44+,45-/m1/s1