EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@]1(CC[C@@H]([C@]2([C@H]1[C@@H]([C@@H]([C@@]3([C@@]2(C(=O)C[C@](O3)(C)C=C)O)C)O)O)C)O)CO
InChI: InChI=1S/C20H32O7/c1-6-17(3)9-12(23)20(26)18(4)11(22)7-8-16(2,10-21)14(18)13(24)15(25)19(20,5)27-17/h6,11,13-15,21-22,24-26H,1,7-10H2,2-5H3/t11-,13-,14-,15-,16-,17-,18-,19+,20-/m0/s1
SMILES: CN(C)C(=O)OC[C@@H]1[C@H](C(C(O1)N2C=NC3=C(N=CN=C32)NC4CCOC4)O)O
InChI: InChI=1S/C17H24N6O6/c1-22(2)17(26)28-6-10-12(24)13(25)16(29-10)23-8-20-11-14(18-7-19-15(11)23)21-9-3-4-27-5-9/h7-10,12-13,16,24-25H,3-6H2,1-2H3,(H,18,19,21)/t9?,10-,12-,13?,16?/m1/s1
SMILES: COC(=O)[C@@H]1[C@H](NC(=S)NC1=C)C2=C(C=CC(=C2)Br)OCC3=CC=CC=C3
InChI: InChI=1S/C20H19BrN2O3S/c1-12-17(19(24)25-2)18(23-20(27)22-12)15-10-14(21)8-9-16(15)26-11-13-6-4-3-5-7-13/h3-10,17-18H,1,11H2,2H3,(H2,22,23,27)/t17-,18+/m0/s1
SMILES: CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CC3)C(=O)C(=O)NCC(=O)OC(C)(C)C4=CC=CC=C4)C
InChI: InChI=1S/C37H55N5O7/c1-34(2,3)29(40-33(48)41-35(4,5)6)32(47)42-20-23-26(36(23,7)8)27(42)30(45)39-24(18-21-16-17-21)28(44)31(46)38-19-25(43)49-37(9,10)22-14-12-11-13-15-22/h11-15,21,23-24,26-27,29H,16-20H2,1-10H3,(H,38,46)(H,39,45)(H2,40,41,48)/t23-,24?,26-,27-,29+/m0/s1
SMILES: C[C@H]1[C@H](OC(=CC1C[Se]C2=CC=CC=C2)[Sn](C)(C)C)C
InChI: InChI=1S/C14H17OSe.3CH3.Sn/c1-11-12(2)15-9-8-13(11)10-16-14-6-4-3-5-7-14;;;;/h3-8,11-13H,10H2,1-2H3;3*1H3;/t11-,12+,13?;;;;/m0..../s1
SMILES: [2H]C([C@@H]1[C@H]([C@@H]([C@H](O1)N2C=CN=C2[N+](=O)[O-])OC(=O)C)OC(=O)C)O
InChI: InChI=1S/C12H15N3O8/c1-6(17)21-9-8(5-16)23-11(10(9)22-7(2)18)14-4-3-13-12(14)15(19)20/h3-4,8-11,16H,5H2,1-2H3/t8-,9-,10+,11+/m1/s1/i5D/t5?,8-,9-,10+,11+
SMILES: CCOC(=O)/C=C(\C)/N1[C@H]([C@@H]2CCC3=C(C2=N1)C=CC(=C3)OC)C4=CC=C(C=C4)F
InChI: InChI=1S/C24H25FN2O3/c1-4-30-22(28)13-15(2)27-24(16-5-8-18(25)9-6-16)21-11-7-17-14-19(29-3)10-12-20(17)23(21)26-27/h5-6,8-10,12-14,21,24H,4,7,11H2,1-3H3/b15-13+/t21-,24+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[N+](C2)(C)C)CC=C4[C@@]3(CC[C@@H](C4)O)C
InChI: InChI=1S/C21H36NO/c1-20-10-8-19-17(18(20)9-12-22(3,4)14-20)6-5-15-13-16(23)7-11-21(15,19)2/h5,16-19,23H,6-14H2,1-4H3/q+1/t16-,17-,18-,19-,20+,21-/m0/s1
SMILES: C1CCCC(CC1)(C#CC2=CC3=C(C=C2)NC(=O)[C@]34[C@@H]([C@H]5C(=O)O[C@@H]([C@@H](N5[C@@H]4C6=CC=CC=C6OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)NC[C@@H](C9=CC=CC=C9)O)O
InChI: InChI=1S/C52H51N3O8/c56-30-31-62-42-23-13-12-22-38(42)47-52(39-32-34(24-25-40(39)54-50(52)60)26-29-51(61)27-14-1-2-15-28-51)43(48(58)53-33-41(57)35-16-6-3-7-17-35)45-49(59)63-46(37-20-10-5-11-21-37)44(55(45)47)36-18-8-4-9-19-36/h3-13,16-25,32,41,43-47,56-57,61H,1-2,14-15,27-28,30-31,33H2,(H,53,58)(H,54,60)/t41-,43-,44-,45-,46+,47+,52-/m0/s1
SMILES: CS(=O)(=O)OC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CC=C3)SC1)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C29H26N2O7S2/c1-40(35,36)38-22-18-39-28-24(30-23(32)17-19-11-5-2-6-12-19)27(33)31(28)25(22)29(34)37-26(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,24,26,28H,17-18H2,1H3,(H,30,32)/t24-,28-/m1/s1
SMILES: CC(C)[C@]1(C[C@@H]([C@@]2([C@@H]1[C@@H]3CCC4=C([C@H]3CC2)C=CC(=C4)O)C)O)C
InChI: InChI=1S/C22H32O2/c1-13(2)22(4)12-19(24)21(3)10-9-17-16-8-6-15(23)11-14(16)5-7-18(17)20(21)22/h6,8,11,13,17-20,23-24H,5,7,9-10,12H2,1-4H3/t17-,18-,19+,20+,21-,22-/m1/s1
SMILES: C[C@@H]1[C@H](N([C@@H]([C@@H](C1=O)C)C2=CC=CC=C2)/C(=C/C(=O)OC)/C(=O)OC)C3=CC=CC=C3
InChI: InChI=1S/C25H27NO5/c1-16-22(18-11-7-5-8-12-18)26(20(25(29)31-4)15-21(27)30-3)23(17(2)24(16)28)19-13-9-6-10-14-19/h5-17,22-23H,1-4H3/b20-15+/t16-,17+,22-,23-/m0/s1
SMILES: CCC1([C@@H]2CC3(C[C@]1(C[C@@H]([C@@H]2O)C)S(=O)C4=CC=CC=C4)OCCO3)O
InChI: InChI=1S/C20H28O5S/c1-3-20(22)16-12-19(24-9-10-25-19)13-18(20,11-14(2)17(16)21)26(23)15-7-5-4-6-8-15/h4-8,14,16-17,21-22H,3,9-13H2,1-2H3/t14-,16+,17-,18-,20?,26?/m0/s1
SMILES: C1CCN2CCC[C@H]([C@H]2C1)COC(C(Cl)(Cl)Cl)NC(=O)CC3=CC=CC4=CC=CC=C43
InChI: InChI=1S/C24H29Cl3N2O2/c25-24(26,27)23(31-16-19-10-6-14-29-13-4-3-12-21(19)29)28-22(30)15-18-9-5-8-17-7-1-2-11-20(17)18/h1-2,5,7-9,11,19,21,23H,3-4,6,10,12-16H2,(H,28,30)/t19-,21+,23?/m0/s1
SMILES: C[C@@]1(CC[C@H]2[C@@]3(CC[C@H](C(C3CC[C@@]2(O1)C)(C)C)OC(=O)NC4=CC=C(C=C4)OC)C)C=C
InChI: InChI=1S/C28H41NO4/c1-8-26(4)16-13-22-27(5)17-15-23(25(2,3)21(27)14-18-28(22,6)33-26)32-24(30)29-19-9-11-20(31-7)12-10-19/h8-12,21-23H,1,13-18H2,2-7H3,(H,29,30)/t21?,22-,23+,26-,27+,28-/m0/s1
SMILES: CC1(O[C@@H]2[C@H](O[C@]([C@@H]2O1)(CNC(=O)OC)C(=O)N)COCC3=CC=CC=C3)C
InChI: InChI=1S/C19H26N2O7/c1-18(2)27-14-13(10-25-9-12-7-5-4-6-8-12)26-19(16(20)22,15(14)28-18)11-21-17(23)24-3/h4-8,13-15H,9-11H2,1-3H3,(H2,20,22)(H,21,23)/t13-,14-,15-,19+/m1/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=C(C=C(C=C5)O)Cl)C(=O)N(C4=O)O)C(=O)N(C2=O)C6=CC=CC=C6
InChI: InChI=1S/C27H23ClN2O6/c1-27-19(24(33)29(26(27)35)13-5-3-2-4-6-13)12-18-15(22(27)16-8-7-14(31)11-20(16)28)9-10-17-21(18)25(34)30(36)23(17)32/h2-9,11,17-19,21-22,31,36H,10,12H2,1H3/t17-,18+,19-,21-,22+,27+/m0/s1
SMILES: CCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@]4(C(=O)N(C(=O)[C@]4([C@H]3C5=C(C=C(C=C5)OCC6=CC=CC=C6)O)Cl)CBr)Cl
InChI: InChI=1S/C30H27BrCl2N2O6/c1-2-34-25(37)20-11-10-18-21(23(20)26(34)38)13-29(32)27(39)35(15-31)28(40)30(29,33)24(18)19-9-8-17(12-22(19)36)41-14-16-6-4-3-5-7-16/h3-10,12,20-21,23-24,36H,2,11,13-15H2,1H3/t20-,21+,23-,24+,29+,30-/m0/s1
SMILES: COC1=CC=CC=C1[C@@H]2[C@@H]3CC=C[C@H]3C4=C(N2)C=CC(=C4)I
InChI: InChI=1S/C19H18INO/c1-22-18-8-3-2-5-15(18)19-14-7-4-6-13(14)16-11-12(20)9-10-17(16)21-19/h2-6,8-11,13-14,19,21H,7H2,1H3/t13-,14-,19+/m1/s1
SMILES: CC[C@H]1C[N+]2(CC[C@H]1C[C@H]2[C@@H](C3=CC=NC4=CC=CC=C34)OCC5=CC(=CC=C5)F)CC6=C7C=CC=CC7=CC8=CC=CC=C86
InChI: InChI=1S/C41H40FN2O/c1-2-29-25-44(26-38-34-14-5-3-11-31(34)23-32-12-4-6-15-35(32)38)21-19-30(29)24-40(44)41(45-27-28-10-9-13-33(42)22-28)37-18-20-43-39-17-8-7-16-36(37)39/h3-18,20,22-23,29-30,40-41H,2,19,21,24-27H2,1H3/q+1/t29-,30-,40-,41+,44?/m0/s1
SMILES: C1CC[C@@H]2[C@@H](C1)C(=O)N(C2=O)CCC(=O)N3CCN(CC3)C4=CC=[NH+]C=C4
InChI: InChI=1S/C20H26N4O3/c25-18(23-13-11-22(12-14-23)15-5-8-21-9-6-15)7-10-24-19(26)16-3-1-2-4-17(16)20(24)27/h5-6,8-9,16-17H,1-4,7,10-14H2/p+1/t16-,17-/m1/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1COC3=CC=CC4=C3CCCC4=O)C(=O)O)[C@@H](C)O
InChI: InChI=1S/C21H23NO6/c1-10-14(19(21(26)27)22-18(10)17(11(2)23)20(22)25)9-28-16-8-4-5-12-13(16)6-3-7-15(12)24/h4-5,8,10-11,17-18,23H,3,6-7,9H2,1-2H3,(H,26,27)/t10-,11+,17+,18+/m0/s1
SMILES: C=CCOC1=CC=C(C=C1)[C@H]2[C@H]3C(=NC4=C2C(=O)CCC4)CCCC3=O
InChI: InChI=1S/C22H23NO3/c1-2-13-26-15-11-9-14(10-12-15)20-21-16(5-3-7-18(21)24)23-17-6-4-8-19(25)22(17)20/h2,9-12,20-21H,1,3-8,13H2/t20-,21-/m0/s1
SMILES: CCC[C@@H]1[C@@H](N[C@@H](C[C@@]1(C2=CC=C(C=C2)F)O)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C26H28FNO/c1-2-9-23-25(20-12-7-4-8-13-20)28-24(19-10-5-3-6-11-19)18-26(23,29)21-14-16-22(27)17-15-21/h3-8,10-17,23-25,28-29H,2,9,18H2,1H3/t23-,24+,25+,26+/m1/s1
SMILES: C1=CC=C(C=C1)COC2=CC=C(C=C2)[C@H]3[C@H](C(=O)N3C4=CC=C(C=C4)F)[C@@H](CO)O
InChI: InChI=1S/C24H22FNO4/c25-18-8-10-19(11-9-18)26-23(22(24(26)29)21(28)14-27)17-6-12-20(13-7-17)30-15-16-4-2-1-3-5-16/h1-13,21-23,27-28H,14-15H2/t21-,22-,23+/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)[C@@H](C)OC(=O)C2=CC(=C(C=C2)OC)F
InChI: InChI=1S/C19H26FNO4/c1-11-6-5-7-16(12(11)2)21-18(22)13(3)25-19(23)14-8-9-17(24-4)15(20)10-14/h8-13,16H,5-7H2,1-4H3,(H,21,22)/t11-,12-,13-,16-/m1/s1
SMILES: CC1=CC(=C2C(=C1C3=C(C(=C(C=C3O)O[C@H]4[C@H]([C@H]([C@@H](CO4)O)O)O)C(=O)C)O)C(=O)C5=C(C2=O)C(=CC=C5)O)O
InChI: InChI=1S/C28H24O12/c1-9-6-13(31)21-22(23(34)11-4-3-5-12(30)19(11)26(21)37)17(9)20-14(32)7-16(18(10(2)29)25(20)36)40-28-27(38)24(35)15(33)8-39-28/h3-7,15,24,27-28,30-33,35-36,38H,8H2,1-2H3/t15-,24+,27+,28+/m1/s1
SMILES: CN1[C@@H]([C@@H](NCC1=O)C2=CC=CC=C2)COCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F.Cl
InChI: InChI=1S/C21H20F6N2O2.ClH/c1-29-17(19(28-10-18(29)30)14-5-3-2-4-6-14)12-31-11-13-7-15(20(22,23)24)9-16(8-13)21(25,26)27;/h2-9,17,19,28H,10-12H2,1H3;1H/t17-,19+;/m1./s1
SMILES: CO[C@@]12[C@H]3[C@H]4[C@@H]5[C@@H]1[C@]6([C@H]7[C@@]2([C@H]8[C@@]3([C@]9([C@@H]4[C@]1([C@@H]5[C@@]6([C@H]2[C@@H]7[C@H]8[C@@H]9[C@]21Br)O)OC)Br)O)Br)Br
InChI: InChI=1S/C22H20Br4O4/c1-29-21-11-5-6-12-16(24)8-4-3-7(17(21,25)9(4)19(16,27)13(6)21)15(11,23)20(28)10(3)18(8,26)22(12,30-2)14(5)20/h3-14,27-28H,1-2H3/t3-,4+,5-,6+,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+/m0/s1
SMILES: CC1=C(C(=CC=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H](C)O
InChI: InChI=1S/C15H22O7/c1-7-4-3-5-9(11(7)8(2)17)21-15-14(20)13(19)12(18)10(6-16)22-15/h3-5,8,10,12-20H,6H2,1-2H3/t8-,10-,12-,13+,14-,15-/m1/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)C(=CC(=O)[C@]3([C@H]2C4=C(C5=CC=CC=C5C=C4)O)C6=CC=CC=C6)C7=CC=CC=C7)[C@@H]8[C@H]1C(=O)N(C8=O)C9=CC=CC(=C9)C(=O)O
InChI: InChI=1S/C45H33NO7/c47-37-24-34(25-10-3-1-4-11-25)41(49)36-23-35-31(20-21-32-38(35)43(51)46(42(32)50)29-16-9-13-27(22-29)44(52)53)39(45(36,37)28-14-5-2-6-15-28)33-19-18-26-12-7-8-17-30(26)40(33)48/h1-20,22,24,32,35-36,38-39,48H,21,23H2,(H,52,53)/t32-,35+,36-,38-,39+,45-/m0/s1
SMILES: C1[C@@H]2[C@@H]3CO[C@H]4[C@@H]3C5[C@@H]2[C@@H](O1)OC5O4
InChI: InChI=1S/C10H12O4/c1-3-4-2-12-9-6(4)7-5(3)8(11-1)13-10(7)14-9/h3-10H,1-2H2/t3-,4+,5-,6+,7?,8+,9-,10?
SMILES: CCC/C=C(\C)/C1=CC([C@H]2[C@@H]1C=C[C@@H](C2)OC(=O)C)(C(=O)OC)C(=O)OC
InChI: InChI=1S/C21H28O6/c1-6-7-8-13(2)17-12-21(19(23)25-4,20(24)26-5)18-11-15(27-14(3)22)9-10-16(17)18/h8-10,12,15-16,18H,6-7,11H2,1-5H3/b13-8+/t15-,16+,18+/m0/s1
SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)[C@H]3[C@@H](O3)C4=CC=C(C=C4)C5=CC=CC=C5
InChI: InChI=1S/C26H20O/c1-3-7-19(8-4-1)21-11-15-23(16-12-21)25-26(27-25)24-17-13-22(14-18-24)20-9-5-2-6-10-20/h1-18,25-26H/t25-,26-/m0/s1
SMILES: C1=CC=C(C=C1)CO[C@H]2[C@H](N(C2=O)C3=CC=CC=C3I)/C=C/C4=CC=CC=C4
InChI: InChI=1S/C24H20INO2/c25-20-13-7-8-14-21(20)26-22(16-15-18-9-3-1-4-10-18)23(24(26)27)28-17-19-11-5-2-6-12-19/h1-16,22-23H,17H2/b16-15+/t22-,23+/m1/s1
SMILES: CC(=O)NC1=CC=C(C=C1)NC(=O)[C@@H]2C[C@@H]2C3=CC=CC=C3
InChI: InChI=1S/C18H18N2O2/c1-12(21)19-14-7-9-15(10-8-14)20-18(22)17-11-16(17)13-5-3-2-4-6-13/h2-10,16-17H,11H2,1H3,(H,19,21)(H,20,22)/t16-,17-/m1/s1
SMILES: CCN1C(=O)[C@H]2[C@H](NN([C@@H]2C1=O)CC3=CC=CC=C3)C4=CC(=C(C=C4)O)OC
InChI: InChI=1S/C21H23N3O4/c1-3-23-20(26)17-18(14-9-10-15(25)16(11-14)28-2)22-24(19(17)21(23)27)12-13-7-5-4-6-8-13/h4-11,17-19,22,25H,3,12H2,1-2H3/t17-,18+,19-/m0/s1
SMILES: CC(=C)CC1[C@@]23C=C[C@@H](O2)[C@H]([C@H]3C(=O)N1C4=CC=C(C=C4)OC)C(=O)O
InChI: InChI=1S/C20H21NO5/c1-11(2)10-15-20-9-8-14(26-20)16(19(23)24)17(20)18(22)21(15)12-4-6-13(25-3)7-5-12/h4-9,14-17H,1,10H2,2-3H3,(H,23,24)/t14-,15?,16-,17+,20-/m1/s1
SMILES: CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O.[Na]
InChI: InChI=1S/C14H14N8O4S3.Na/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21;/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26);/t9-,12-;/m1./s1
SMILES: CC1=C(C[C@@H]([C@H](C1)C(=O)NCC2=CC3=C(C=C2)OCO3)C(=O)O)C
InChI: InChI=1S/C18H21NO5/c1-10-5-13(14(18(21)22)6-11(10)2)17(20)19-8-12-3-4-15-16(7-12)24-9-23-15/h3-4,7,13-14H,5-6,8-9H2,1-2H3,(H,19,20)(H,21,22)/t13-,14-/m0/s1
SMILES: CC1(OC[C@@H](O1)CCP(=O)(OCC2=CC=CC=C2)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H]([C@H]3OCOCC4=CC=CC=C4)OCC5=CC=C(C=C5)OC)OCC6=CC=C(C=C6)OC)OCC7=CC=CC=C7)OCOCC8=CC=CC=C8)C
InChI: InChI=1S/C59H69O14P/c1-59(2)70-41-52(72-59)33-34-74(60,71-40-47-23-15-8-16-24-47)73-58-56(68-42-63-35-44-17-9-5-10-18-44)54(65-37-46-21-13-7-14-22-46)53(66-38-48-25-29-50(61-3)30-26-48)55(67-39-49-27-31-51(62-4)32-28-49)57(58)69-43-64-36-45-19-11-6-12-20-45/h5-32,52-58H,33-43H2,1-4H3/t52-,53+,54+,55-,56+,57+,58-,74?/m0/s1
SMILES: CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)NC(=O)C
InChI: InChI=1S/C28H51NO16/c1-3-4-5-6-7-8-9-40-26-17(29-13(2)33)25(19(35)15(11-31)41-26)45-28-23(39)21(37)24(16(12-32)43-28)44-27-22(38)20(36)18(34)14(10-30)42-27/h14-28,30-32,34-39H,3-12H2,1-2H3,(H,29,33)/t14-,15-,16-,17-,18+,19-,20+,21-,22-,23-,24+,25-,26-,27-,28+/m1/s1
SMILES: C[C@@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)N3CCC[C@@H]4[C@@H]3CCCC4
InChI: InChI=1S/C20H31N3O3/c1-14-7-4-5-11-20(14)18(25)23(19(26)21-20)13-17(24)22-12-6-9-15-8-2-3-10-16(15)22/h14-16H,2-13H2,1H3,(H,21,26)/t14-,15-,16+,20-/m1/s1
SMILES: C1=CC=C(C=C1)CCC#CC2=C(N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C(=O)N
InChI: InChI=1S/C19H21N3O5/c20-18(26)15-13(9-5-4-8-12-6-2-1-3-7-12)22(11-21-15)19-17(25)16(24)14(10-23)27-19/h1-3,6-7,11,14,16-17,19,23-25H,4,8,10H2,(H2,20,26)/t14-,16-,17-,19-/m1/s1
SMILES: CC(=O)O[C@@H]1[C@@H]2[C@H]([C@H]3[C@H]([C@@H]1OC)OC4(O3)CCCCC4)OC5(O2)CCCCC5
InChI: InChI=1S/C21H32O7/c1-13(22)24-15-14(23-2)16-18(27-20(25-16)9-5-3-6-10-20)19-17(15)26-21(28-19)11-7-4-8-12-21/h14-19H,3-12H2,1-2H3/t14-,15+,16+,17-,18-,19-/m1/s1
SMILES: CC(C)[C@@H](C(=O)OC)NC(=O)N1C2=C(C=C(C=C2)C#CC3(CCCCCC3)O)[C@@]4(C1=O)[C@H]([C@@H]5C(=O)O[C@H]([C@H](N5[C@H]4C6=CC=CC=C6OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)N
InChI: InChI=1S/C51H54N4O10/c1-31(2)40(46(58)63-3)53-49(61)54-37-23-22-32(24-27-50(62)25-14-4-5-15-26-50)30-36(37)51(48(54)60)39(45(52)57)42-47(59)65-43(34-18-10-7-11-19-34)41(33-16-8-6-9-17-33)55(42)44(51)35-20-12-13-21-38(35)64-29-28-56/h6-13,16-23,30-31,39-44,56,62H,4-5,14-15,25-26,28-29H2,1-3H3,(H2,52,57)(H,53,61)/t39-,40+,41-,42-,43+,44+,51-/m1/s1
SMILES: C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])[C@@H]4CC(=NO4)CCC5=CC=CC=C5)O
InChI: InChI=1S/C27H27N3O7/c1-16(31)24-22-14-21(23-13-19(28-37-23)10-7-17-5-3-2-4-6-17)25(29(22)26(24)32)27(33)36-15-18-8-11-20(12-9-18)30(34)35/h2-6,8-9,11-12,16,22-24,31H,7,10,13-15H2,1H3/t16-,22-,23+,24-/m1/s1
SMILES: CCC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3C4=CC=CC=C4SC5=CC=CC=C35)O)F
InChI: InChI=1S/C25H24FN3O5S/c1-2-13-12-29(25(33)28-22(13)31)24-20(26)21(30)16(34-24)11-27-23(32)19-14-7-3-5-9-17(14)35-18-10-6-4-8-15(18)19/h3-10,12,16,19-21,24,30H,2,11H2,1H3,(H,27,32)(H,28,31,33)/t16-,20+,21-,24-/m1/s1
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC)O)C)OC(=O)C
InChI: InChI=1S/C44H55NO14/c1-23-27(57-38(51)32(48)31(25-16-12-10-13-17-25)45-39(52)59-40(3,4)5)21-44(53)36(58-37(50)26-18-14-11-15-19-26)34-42(8,28(47)20-29-43(34,54-9)22-55-29)35(49)33(56-24(2)46)30(23)41(44,6)7/h10-19,27-29,31-34,36,47-48,53H,20-22H2,1-9H3,(H,45,52)/t27-,28-,29+,31-,32+,33+,34?,36-,42+,43-,44+/m0/s1
SMILES: C/C(=C/1\C=C[C@@H]2[C@H]1CC3=C(O2)C4=CC=CC=C4N(C3=O)C)/C5=CC=CC=C5
InChI: InChI=1S/C24H21NO2/c1-15(16-8-4-3-5-9-16)17-12-13-22-19(17)14-20-23(27-22)18-10-6-7-11-21(18)25(2)24(20)26/h3-13,19,22H,14H2,1-2H3/b17-15-/t19-,22+/m0/s1
SMILES: CC(=O)N[C@H](C#N)[C@@H]1[C@H]2[C@@H]([C@@H]3[C@H](O1)OC(O3)(C)C)OC(O2)(C)C
InChI: InChI=1S/C15H22N2O6/c1-7(18)17-8(6-16)9-10-11(21-14(2,3)20-10)12-13(19-9)23-15(4,5)22-12/h8-13H,1-5H3,(H,17,18)/t8-,9-,10+,11+,12-,13-/m1/s1
SMILES: C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@H]1CC(CC2)(C)C)C
InChI: InChI=1S/C30H50O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23-,24+,26-,27+,28-,29-,30-/m1/s1
SMILES: C1C[C@H]2[C@H]3CCC[NH+]4[C@@H]3[C@@H](CCC4)CN2C(=O)C1
InChI: InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/p+1/t11-,12+,13-,15+/m0/s1
SMILES: CCCCCNC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)C3=CN=CC=C3)OC(O2)(C)C
InChI: InChI=1S/C19H27N3O4/c1-4-5-6-10-21-17(23)15-16-14(25-19(2,3)26-16)12-22(15)18(24)13-8-7-9-20-11-13/h7-9,11,14-16H,4-6,10,12H2,1-3H3,(H,21,23)/t14-,15-,16-/m0/s1
SMILES: CC1=CC(=C(C=C1C[NH+]2CC[NH+](CC2)CN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)OC)OC
InChI: InChI=1S/C23H31N3O4/c1-16-12-20(29-2)21(30-3)13-17(16)14-24-8-10-25(11-9-24)15-26-22(27)18-6-4-5-7-19(18)23(26)28/h4-5,12-13,18-19H,6-11,14-15H2,1-3H3/p+2/t18-,19-/m1/s1
SMILES: C1CCC(CC1)CCCCOC(=O)C2=COC(=N2)[C@@H]3[C@H]4CC[C@@H]([C@@H]3CC5=CC=CC=C5CCC(=O)O)O4
InChI: InChI=1S/C30H39NO6/c32-27(33)16-13-21-11-4-5-12-22(21)18-23-25-14-15-26(37-25)28(23)29-31-24(19-36-29)30(34)35-17-7-6-10-20-8-2-1-3-9-20/h4-5,11-12,19-20,23,25-26,28H,1-3,6-10,13-18H2,(H,32,33)/t23-,25-,26+,28-/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCCC4(C)C)C)C)C
InChI: InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-15-19-30(8)25-13-14-26-27(4,5)17-10-18-28(26,6)24(25)16-20-29(23,30)7/h21-26H,9-20H2,1-8H3/t22-,23+,24+,25-,26+,28-,29+,30-/m1/s1
SMILES: CC1=CC=CC=C1NC(=O)C[C@H]2C(=O)N[C@@H]3CCCC[C@@H]3[NH2+]2
InChI: InChI=1S/C17H23N3O2/c1-11-6-2-3-7-12(11)19-16(21)10-15-17(22)20-14-9-5-4-8-13(14)18-15/h2-3,6-7,13-15,18H,4-5,8-10H2,1H3,(H,19,21)(H,20,22)/p+1/t13-,14+,15-/m0/s1
SMILES: CCOC(=O)[C@H]\1[C@@H](NC(=O)N/C1=C/S(=O)(=O)C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)C(C)C
InChI: InChI=1S/C23H25ClN2O5S/c1-4-31-22(27)20-19(13-32(29,30)18-11-9-17(24)10-12-18)25-23(28)26-21(20)16-7-5-15(6-8-16)14(2)3/h5-14,20-21H,4H2,1-3H3,(H2,25,26,28)/b19-13+/t20-,21+/m1/s1
SMILES: CC1=CC=C(C=C1)NN2C(=O)[C@@H]3C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]([C@@]3(C2=O)C6=CC=CC=C6)C7=C(C=CC=C7OC)O)C(=O)N(C5=O)C8=CC(=C(C=C8)C)Cl
InChI: InChI=1S/C41H36ClN3O6/c1-22-12-15-25(16-13-22)43-45-38(48)30-21-29-27(18-19-28-34(29)39(49)44(37(28)47)26-17-14-23(2)31(42)20-26)36(35-32(46)10-7-11-33(35)51-3)41(30,40(45)50)24-8-5-4-6-9-24/h4-18,20,28-30,34,36,43,46H,19,21H2,1-3H3/t28-,29+,30-,34-,36+,41+/m0/s1
SMILES: CCS(=O)(=O)N(C)[C@@H]1[C@H](C(OC2=C1C=C(C=C2)OCC3=CC=CC=C3)(C)C)O
InChI: InChI=1S/C21H27NO5S/c1-5-28(24,25)22(4)19-17-13-16(26-14-15-9-7-6-8-10-15)11-12-18(17)27-21(2,3)20(19)23/h6-13,19-20,23H,5,14H2,1-4H3/t19-,20+/m0/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-/m0/s1
SMILES: CC(C)[C@@H](C(=O)O)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCC(=O)O)C2(C)C)C(C)(C)C
InChI: InChI=1S/C27H43F2N5O8/c1-12(2)18(24(40)41)32-25(42)33-20(26(3,4)5)23(39)34-11-13-17(27(13,6)7)19(34)22(38)31-14(10-15(28)29)21(37)30-9-8-16(35)36/h12-15,17-20H,8-11H2,1-7H3,(H,30,37)(H,31,38)(H,35,36)(H,40,41)(H2,32,33,42)/t13-,14-,17-,18-,19-,20+/m0/s1
SMILES: C[C@@H]1[C@@H]2[C@@H](C(=O)N(C2=O)C3=CC=CC=C3)[C@@]4(N1)C5=CC=CC=C5N(C4=O)CC6=CC(=C(C=C6)Cl)Cl
InChI: InChI=1S/C27H21Cl2N3O3/c1-15-22-23(25(34)32(24(22)33)17-7-3-2-4-8-17)27(30-15)18-9-5-6-10-21(18)31(26(27)35)14-16-11-12-19(28)20(29)13-16/h2-13,15,22-23,30H,14H2,1H3/t15-,22-,23+,27+/m1/s1
SMILES: CC1=C(C=C(C=C1)[N+](=O)[O-])C2=CC=C(O2)/C=N\N3C(=O)[C@H]4[C@@H]5C[C@H]([C@@H]4C3=O)C=C5
InChI: InChI=1S/C21H17N3O5/c1-11-2-5-14(24(27)28)9-16(11)17-7-6-15(29-17)10-22-23-20(25)18-12-3-4-13(8-12)19(18)21(23)26/h2-7,9-10,12-13,18-19H,8H2,1H3/b22-10-/t12-,13+,18-,19-/m0/s1
SMILES: CCC1=CC=C(C=C1)S(=O)(=O)N[C@H]2[C@@H](C(OC3=C2C=C(C=C3)C(=O)NCC4=CC=CC=C4)(C)C)O
InChI: InChI=1S/C27H30N2O5S/c1-4-18-10-13-21(14-11-18)35(32,33)29-24-22-16-20(12-15-23(22)34-27(2,3)25(24)30)26(31)28-17-19-8-6-5-7-9-19/h5-16,24-25,29-30H,4,17H2,1-3H3,(H,28,31)/t24-,25+/m1/s1
SMILES: C[C@@H]1CC(=C[C@H]([C@@H]1[C@@H]2OC[C@@H](O2)CN3CCCCC3)C)C
InChI: InChI=1S/C18H31NO2/c1-13-9-14(2)17(15(3)10-13)18-20-12-16(21-18)11-19-7-5-4-6-8-19/h9,14-18H,4-8,10-12H2,1-3H3/t14-,15-,16+,17+,18-/m1/s1
SMILES: C[C@H]1C[C@H]1C(=O)OCC(=O)NC2=CC(=C(C=C2)Cl)[N+](=O)[O-]
InChI: InChI=1S/C13H13ClN2O5/c1-7-4-9(7)13(18)21-6-12(17)15-8-2-3-10(14)11(5-8)16(19)20/h2-3,5,7,9H,4,6H2,1H3,(H,15,17)/t7-,9+/m0/s1
SMILES: CC1=CC=C(C=C1)OC2=CC=C(C=C2)N3C(=O)[C@@H]4[C@H](C3=O)C5(C6=CC=CC=C6C4C7=CC=CC=C75)Br
InChI: InChI=1S/C31H22BrNO3/c1-18-10-14-20(15-11-18)36-21-16-12-19(13-17-21)33-29(34)27-26-22-6-2-4-8-24(22)31(32,28(27)30(33)35)25-9-5-3-7-23(25)26/h2-17,26-28H,1H3/t26?,27-,28+,31?/m0/s1
SMILES: CC(C)(C)OC(=O)N1CCC[C@@H]([C@H]1CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C23H49NO4Si2/c1-21(2,3)27-20(25)24-16-14-15-19(28-30(12,13)23(7,8)9)18(24)17-26-29(10,11)22(4,5)6/h18-19H,14-17H2,1-13H3/t18-,19+/m1/s1
SMILES: CCS[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8)OCC9=CC=CC=C9
InChI: InChI=1S/C63H68O10S/c1-2-74-63-61(70-44-53-36-22-9-23-37-53)59(68-42-51-32-18-7-19-33-51)57(66-40-49-28-14-5-15-29-49)55(73-63)46-71-62-60(69-43-52-34-20-8-21-35-52)58(67-41-50-30-16-6-17-31-50)56(65-39-48-26-12-4-13-27-48)54(72-62)45-64-38-47-24-10-3-11-25-47/h3-37,54-63H,2,38-46H2,1H3/t54-,55-,56+,57+,58+,59+,60-,61-,62+,63+/m1/s1
SMILES: CC1[C@@H](CC(=C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@@H](C)CCCC4(CCCC4)O)C)C[C@H]1O)O
InChI: InChI=1S/C29H48O3/c1-20(8-6-17-29(32)15-4-5-16-29)24-12-13-25-23(9-7-14-28(24,25)3)11-10-22-18-26(30)21(2)27(31)19-22/h10-11,20-21,24-27,30-32H,4-9,12-19H2,1-3H3/b22-10?,23-11+/t20-,21?,24+,25-,26+,27+,28+/m0/s1
SMILES: CC(=O)O[C@@H]1[C@H](C2(CO2)[C@H]([C@@H](C1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C17H22O11/c1-7(18)24-12-13(25-8(2)19)15(27-10(4)21)17(6-23-17)16(28-11(5)22)14(12)26-9(3)20/h12-16H,6H2,1-5H3/t12?,13-,14+,15+,16-,17?
SMILES: CC1=C(C(=O)[C@]2([C@H](C3=CCN4C(=O)N(C(=O)N4[C@@H]3C[C@]2(C1=O)C)C5=CC=CC=C5)C6=C(C=C(C=C6OC)O)OC)C)C
InChI: InChI=1S/C32H33N3O7/c1-17-18(2)28(38)32(4)26(25-23(41-5)14-20(36)15-24(25)42-6)21-12-13-33-29(39)34(19-10-8-7-9-11-19)30(40)35(33)22(21)16-31(32,3)27(17)37/h7-12,14-15,22,26,36H,13,16H2,1-6H3/t22-,26-,31+,32-/m1/s1
SMILES: C1CCC(CC1)NC(=O)C(C2=CC=C(C=C2)[N+](=O)[O-])N3[C@H]4[C@@H]5CC[C@@H](C5)[C@H]4C3=O
InChI: InChI=1S/C22H27N3O4/c26-21(23-16-4-2-1-3-5-16)20(13-8-10-17(11-9-13)25(28)29)24-19-15-7-6-14(12-15)18(19)22(24)27/h8-11,14-16,18-20H,1-7,12H2,(H,23,26)/t14-,15+,18+,19-,20?/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)CN2C=NC3=C(C2=O)C=C(C=C3)Cl
InChI: InChI=1S/C18H21ClN4O3/c1-11-4-2-3-5-14(11)21-18(26)22-16(24)9-23-10-20-15-7-6-12(19)8-13(15)17(23)25/h6-8,10-11,14H,2-5,9H2,1H3,(H2,21,22,24,26)/t11-,14+/m1/s1
SMILES: COC1(C(=C([C@@]2([C@]1([C@@]3(C(=C([C@]2(C3(OC)OC)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)OC
InChI: InChI=1S/C14H12Cl8O4/c1-23-12(24-2)8(18)7(17)9(19)10(20)5(15)6(16)11(21,13(9,12)22)14(10,25-3)26-4/h1-4H3/t9-,10+,11-,13-/m1/s1
SMILES: C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@@H]4[C@@H](C(=C3)C)O)C)O)OC(=O)C)OC(=O)C5=CC=CC=C5NC
InChI: InChI=1S/C30H37NO7/c1-14-12-19-22(23(14)33)24(34)15(2)13-20-25-28(5,6)30(25,38-17(4)32)26(16(3)29(19,20)36)37-27(35)18-10-8-9-11-21(18)31-7/h8-13,16,19-20,22,24-26,31,34,36H,1-7H3/t16-,19-,20+,22-,24-,25-,26-,29+,30-/m1/s1
SMILES: CC(=O)NC1=C(C=CC(=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)O[C@@H]3[C@@H]([C@H]([C@H]4[C@H](O3)COC(O4)C5=CC=CC=C5)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)Cl
InChI: InChI=1S/C38H44ClNO17/c1-18(41)40-27-14-24(12-13-26(27)39)15-48-37-34(52-22(5)45)32(50-20(3)43)31(28(54-37)16-47-19(2)42)57-38-35(53-23(6)46)33(51-21(4)44)30-29(55-38)17-49-36(56-30)25-10-8-7-9-11-25/h7-14,28-38H,15-17H2,1-6H3,(H,40,41)/t28-,29-,30-,31-,32+,33+,34-,35-,36?,37-,38-/m1/s1
SMILES: C[C@@]12CC[C@@H]3[C@H](CC3(C)C)C(=CC4=CC(=CC=C4)C(=O)O[C@@H]5CC(=C[C@@H]6[C@H]5OC(O6)(C7CC7)C8CC8)C(=O)N(C)[C@H](CC9=CC=CC=C9)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)CO)CCC1O2
InChI: InChI=1S/C55H72N2O10/c1-52(2,3)66-47(59)23-21-40(32-58)56-49(60)43(28-33-12-9-8-10-13-33)57(7)50(61)37-29-44(48-45(30-37)64-55(67-48,38-17-18-38)39-19-20-39)63-51(62)36-15-11-14-34(27-36)26-35-16-22-46-54(6,65-46)25-24-42-41(35)31-53(42,4)5/h8-15,26-27,30,38-46,48,58H,16-25,28-29,31-32H2,1-7H3,(H,56,60)/t40-,41+,42+,43+,44+,45+,46?,48-,54+/m0/s1
SMILES: CO[C@@H]1[C@@H]([C@@H](C(O1)(COS(=O)(=O)C)COS(=O)(=O)C)OCC2=CC=CC=C2)CO
InChI: InChI=1S/C17H26O10S2/c1-23-16-14(9-18)15(24-10-13-7-5-4-6-8-13)17(27-16,11-25-28(2,19)20)12-26-29(3,21)22/h4-8,14-16,18H,9-12H2,1-3H3/t14-,15+,16+/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)CSC2=NN=C(N2C3=CC=CC=C3C)C4=CC=NC=C4
InChI: InChI=1S/C23H27N5OS/c1-16-7-3-5-9-19(16)25-21(29)15-30-23-27-26-22(18-11-13-24-14-12-18)28(23)20-10-6-4-8-17(20)2/h4,6,8,10-14,16,19H,3,5,7,9,15H2,1-2H3,(H,25,29)/t16-,19+/m0/s1
SMILES: CCOCC1(CCC(C1)N[C@@H]2CCOC[C@H]2OC)C(=O)N3CCN(CC3)C4=NC=CC(=C4)C(F)(F)F
InChI: InChI=1S/C25H37F3N4O4/c1-3-35-17-24(7-4-19(15-24)30-20-6-13-36-16-21(20)34-2)23(33)32-11-9-31(10-12-32)22-14-18(5-8-29-22)25(26,27)28/h5,8,14,19-21,30H,3-4,6-7,9-13,15-17H2,1-2H3/t19?,20-,21-,24?/m1/s1