EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=CC(=C(C(=C5)I)O)OC)C(=O)N(C4=O)N(C)C6=C(C=CC(=N6)C(F)(F)F)Cl)C(=O)N(C2=O)C7=CC=CC=C7
InChI: InChI=1S/C35H29ClF3IN4O6/c1-34-21(31(47)43(33(34)49)17-7-5-4-6-8-17)15-20-18(27(34)16-13-23(40)28(45)24(14-16)50-3)9-10-19-26(20)32(48)44(30(19)46)42(2)29-22(36)11-12-25(41-29)35(37,38)39/h4-9,11-14,19-21,26-27,45H,10,15H2,1-3H3/t19-,20+,21-,26-,27-,34+/m0/s1
SMILES: COC(=O)C[C@H]1CC[C@H]2[C@H](O1)[C@H]3[C@@H]([C@@H](O2)C=O)OC4(O3)CCCCC4
InChI: InChI=1S/C18H26O7/c1-21-14(20)9-11-5-6-12-15(22-11)17-16(13(10-19)23-12)24-18(25-17)7-3-2-4-8-18/h10-13,15-17H,2-9H2,1H3/t11-,12+,13+,15+,16-,17+/m1/s1
SMILES: C[C@@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)C3=CC(=C(C=C3)OC)Cl
InChI: InChI=1S/C18H21ClN2O4/c1-11-5-3-4-8-18(11)16(23)21(17(24)20-18)10-14(22)12-6-7-15(25-2)13(19)9-12/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,20,24)/t11-,18-/m1/s1
SMILES: C=CCOCCC(COCC1=CC=CC=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6
InChI: InChI=1S/C48H46O12/c1-2-29-53-30-28-39(32-54-31-34-18-8-3-9-19-34)56-48-43(60-47(52)38-26-16-7-17-27-38)42(59-46(51)37-24-14-6-15-25-37)41(58-45(50)36-22-12-5-13-23-36)40(57-48)33-55-44(49)35-20-10-4-11-21-35/h2-27,39-43,48H,1,28-33H2/t39?,40-,41-,42+,43-,48-/m1/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=CC=CC=C5OCCO)C(=O)N(C4=O)CC6=CC=CC=C6)C(=O)N(C2=O)C7=CC(=C(C=C7)F)Cl
InChI: InChI=1S/C36H32ClFN2O6/c1-36-26(33(43)40(35(36)45)21-11-14-28(38)27(37)17-21)18-25-22(31(36)23-9-5-6-10-29(23)46-16-15-41)12-13-24-30(25)34(44)39(32(24)42)19-20-7-3-2-4-8-20/h2-12,14,17,24-26,30-31,41H,13,15-16,18-19H2,1H3/t24-,25+,26-,30-,31+,36+/m0/s1
SMILES: C1[C@H]([C@@]2([C@@H](OC3=CC=CC=C3C2=O)C4=CC=CC=C4)N=N1)C5=CC=C(C=C5)Cl
InChI: InChI=1S/C23H17ClN2O2/c24-17-12-10-15(11-13-17)19-14-25-26-23(19)21(27)18-8-4-5-9-20(18)28-22(23)16-6-2-1-3-7-16/h1-13,19,22H,14H2/t19-,22-,23+/m0/s1
SMILES: COC(=O)[C@]12CC[C@@]3(C1)C=CCN4[C@@H]3[C@@]5(C2=NC6=CC=CC=C65)CC4
InChI: InChI=1S/C21H22N2O2/c1-25-18(24)20-9-8-19(13-20)7-4-11-23-12-10-21(17(19)23)14-5-2-3-6-15(14)22-16(20)21/h2-7,17H,8-13H2,1H3/t17-,19+,20+,21-/m0/s1
SMILES: CCCCC1=C2[C@H](CC1=O)[C@H](C3=CC=CC=C32)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C22H32O2Si/c1-7-8-11-17-19(23)14-18-20(17)15-12-9-10-13-16(15)21(18)24-25(5,6)22(2,3)4/h9-10,12-13,18,21H,7-8,11,14H2,1-6H3/t18-,21-/m0/s1
SMILES: CC1([C@H]2C[C@@H]([C@H]([C@@H]1C2)NS(=O)(=O)C3=CC=CC=C3)C/C=C\CCCC(=O)O)C
InChI: InChI=1S/C22H31NO4S/c1-22(2)17-14-16(10-6-3-4-9-13-20(24)25)21(19(22)15-17)23-28(26,27)18-11-7-5-8-12-18/h3,5-8,11-12,16-17,19,21,23H,4,9-10,13-15H2,1-2H3,(H,24,25)/b6-3-/t16-,17-,19-,21+/m0/s1
SMILES: C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC=C2C5=CC=C(C=C5)OC)C6=CC=C(C=C6)N(C)C
InChI: InChI=1S/C33H37NO2/c1-33-20-29(21-5-10-24(11-6-21)34(2)3)32-27-16-12-25(35)19-23(27)9-15-28(32)31(33)18-17-30(33)22-7-13-26(36-4)14-8-22/h5-8,10-11,13-14,17,19,28-29,31H,9,12,15-16,18,20H2,1-4H3/t28-,29+,31-,33+/m0/s1
SMILES: C[C@@H]1CC[C@@H]2[C@@H](C1)C(=O)N(C2=O)C3=CC=C(C=C3)C(=O)NC4=CC(=CC(=C4)C)C
InChI: InChI=1S/C24H26N2O3/c1-14-4-9-20-21(13-14)24(29)26(23(20)28)19-7-5-17(6-8-19)22(27)25-18-11-15(2)10-16(3)12-18/h5-8,10-12,14,20-21H,4,9,13H2,1-3H3,(H,25,27)/t14-,20-,21-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1N2C(=O)C(=O)N(C2=O)CC(=O)NCC3=CC=CC=C3C
InChI: InChI=1S/C20H25N3O4/c1-13-7-3-5-9-15(13)11-21-17(24)12-22-18(25)19(26)23(20(22)27)16-10-6-4-8-14(16)2/h3,5,7,9,14,16H,4,6,8,10-12H2,1-2H3,(H,21,24)/t14-,16-/m0/s1
SMILES: C[C@@]12CCC(=O)C([C@H]1CCC(=C)[C@@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)(C)C
InChI: InChI=1S/C24H28O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h6-8,10,13,18,20H,1,5,9,11-12,14H2,2-4H3/t18-,20+,24-/m0/s1
SMILES: CCOC(=O)[C@H]1[C@@H]([C@H]2CO[C@@H](N2C1=O)C3=CC=CC=C3)[C@@H](C)C(=O)OC
InChI: InChI=1S/C19H23NO6/c1-4-25-19(23)15-14(11(2)18(22)24-3)13-10-26-17(20(13)16(15)21)12-8-6-5-7-9-12/h5-9,11,13-15,17H,4,10H2,1-3H3/t11-,13-,14-,15+,17-/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)COC(=O)/C=C/C2=CC=CO2
InChI: InChI=1S/C17H23NO4/c1-12-5-3-7-15(13(12)2)18-16(19)11-22-17(20)9-8-14-6-4-10-21-14/h4,6,8-10,12-13,15H,3,5,7,11H2,1-2H3,(H,18,19)/b9-8+/t12-,13-,15+/m1/s1
SMILES: C1CN(CCC1N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@@H]5[C@H]([C@H]4C6=CC=CC=C6OCCO)C(=O)N(C5=O)C7CCN(CC7)CC8=CC=CC=C8)CC9=CC=CC=C9
InChI: InChI=1S/C46H52N4O6/c51-25-26-56-39-14-8-7-13-35(39)40-34-15-16-36-41(45(54)49(43(36)52)32-17-21-47(22-18-32)28-30-9-3-1-4-10-30)37(34)27-38-42(40)46(55)50(44(38)53)33-19-23-48(24-20-33)29-31-11-5-2-6-12-31/h1-15,32-33,36-38,40-42,51H,16-29H2/t36-,37+,38+,40+,41-,42+/m0/s1
SMILES: C[C@H]1C[C@H]1C(=O)OCC(=O)NC2=CC(=CC=C2)S(=O)(=O)NC3=NCCCCC3
InChI: InChI=1S/C19H25N3O5S/c1-13-10-16(13)19(24)27-12-18(23)21-14-6-5-7-15(11-14)28(25,26)22-17-8-3-2-4-9-20-17/h5-7,11,13,16H,2-4,8-10,12H2,1H3,(H,20,22)(H,21,23)/t13-,16+/m0/s1
SMILES: CC1(C[C@H]2CN([C@@H]([C@H]2C1)C(=O)NC(CC3CC3)C(=O)C(=O)NCC(=O)N[C@@H](C4=CC=CC4)C(=O)N(C)C)C(=O)[C@H](C5CCCCC5)NC(=O)OC(C)(C)C)C
InChI: InChI=1S/C41H62N6O8/c1-40(2,3)55-39(54)45-32(26-13-9-8-10-14-26)38(53)47-23-27-20-41(4,5)21-28(27)33(47)35(50)43-29(19-24-17-18-24)34(49)36(51)42-22-30(48)44-31(37(52)46(6)7)25-15-11-12-16-25/h11-12,15,24,26-29,31-33H,8-10,13-14,16-23H2,1-7H3,(H,42,51)(H,43,50)(H,44,48)(H,45,54)/t27-,28-,29?,31-,32-,33-/m0/s1
SMILES: CCOC(OCC)P(=O)(C[C@H]1C[C@](C[C@@H]2[C@@H]1O[C@]([C@@](O2)(C)OC)(C)OC)(C(=O)OC)OCOC)OCC
InChI: InChI=1S/C24H45O12P/c1-10-31-21(32-11-2)37(26,34-12-3)15-17-13-24(20(25)28-7,33-16-27-6)14-18-19(17)36-23(5,30-9)22(4,29-8)35-18/h17-19,21H,10-16H2,1-9H3/t17-,18-,19-,22+,23+,24+,37?/m1/s1
SMILES: COC1=CC(=C(C=C1NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)OC)Cl
InChI: InChI=1S/C16H18ClNO5/c1-22-13-8-12(14(23-2)7-11(13)17)18-15(19)9-5-3-4-6-10(9)16(20)21/h3-4,7-10H,5-6H2,1-2H3,(H,18,19)(H,20,21)/t9-,10+/m1/s1
SMILES: CC[C@@]1(C[C@H]([C@H]2[C@@H](C(=O)O[C@@H]2[C@H]1C(=C)C(=O)OC)C)O)C
InChI: InChI=1S/C16H24O5/c1-6-16(4)7-10(17)11-8(2)15(19)21-13(11)12(16)9(3)14(18)20-5/h8,10-13,17H,3,6-7H2,1-2,4-5H3/t8-,10+,11+,12+,13-,16+/m0/s1
SMILES: CC(=O)OC[C@@]1(CC[C@H](C23C1[C@@H]([C@@]([C@]45C2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)O)C
InChI: InChI=1S/C22H30O8/c1-10-12-4-5-13-20-9-30-22(28,21(13,16(10)25)17(12)26)18(27)15(20)19(3,7-6-14(20)24)8-29-11(2)23/h12-15,17-18,24,26-28H,1,4-9H2,2-3H3/t12-,13?,14+,15?,17+,18-,19-,20?,21-,22-/m0/s1
SMILES: CC1=CC(=CC=C1)[C@H]2[C@@H]3C(=O)CC(C=C3NC(=N2)NC4=NC5=CC=CC=C5S4)(C)C
InChI: InChI=1S/C24H24N4OS/c1-14-7-6-8-15(11-14)21-20-17(12-24(2,3)13-18(20)29)25-22(27-21)28-23-26-16-9-4-5-10-19(16)30-23/h4-12,20-21H,13H2,1-3H3,(H2,25,26,27,28)/t20-,21-/m0/s1
SMILES: CC1=CC=C(C=C1)O[C@H]2C=C[C@H](O[C@@H]2COC(=O)CC/C(=N/OCC[C@@H]3C=C[C@@H]([C@H](O3)COC(=O)C)OC(=O)C)/C)C#CC4=CC=CC=C4
InChI: InChI=1S/C38H43NO10/c1-26-10-14-31(15-11-26)47-35-20-17-32(16-13-30-8-6-5-7-9-30)48-37(35)25-44-38(42)21-12-27(2)39-45-23-22-33-18-19-34(46-29(4)41)36(49-33)24-43-28(3)40/h5-11,14-15,17-20,32-37H,12,21-25H2,1-4H3/b39-27+/t32-,33+,34+,35+,36-,37-/m1/s1
SMILES: C[C@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)C3=CC=C(S3)CNC(=O)C(C)(C)C
InChI: InChI=1S/C21H29N3O4S/c1-13-7-5-6-10-21(13)18(27)24(19(28)23-21)12-15(25)16-9-8-14(29-16)11-22-17(26)20(2,3)4/h8-9,13H,5-7,10-12H2,1-4H3,(H,22,26)(H,23,28)/t13-,21+/m0/s1
SMILES: CC(C)[C@H]1CC[C@]2([C@H](C1)CC[C@H]3[C@@H]2CC[C@]4([C@@H]3CC[C@@H]4OC(=O)C)C)C
InChI: InChI=1S/C24H40O2/c1-15(2)17-10-12-23(4)18(14-17)6-7-19-20-8-9-22(26-16(3)25)24(20,5)13-11-21(19)23/h15,17-22H,6-14H2,1-5H3/t17-,18-,19+,20+,21-,22-,23-,24-/m0/s1
SMILES: C1CC[C@@H]2C[NH+](CC[C@H]2C1)CC(=O)NC3=C(C=CC(=C3)Cl)F
InChI: InChI=1S/C17H22ClFN2O/c18-14-5-6-15(19)16(9-14)20-17(22)11-21-8-7-12-3-1-2-4-13(12)10-21/h5-6,9,12-13H,1-4,7-8,10-11H2,(H,20,22)/p+1/t12-,13-/m1/s1
SMILES: CCOC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C
InChI: InChI=1S/C26H38O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-16,18-20,24H,5-14H2,1-4H3/t15-,16-,18+,19+,20-,24-,25-,26+/m0/s1
SMILES: CC(=O)[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC5(C4)OCCO5)C)C)O
InChI: InChI=1S/C23H34O4/c1-15(24)23(25)9-7-19-17-5-4-16-14-22(26-12-13-27-22)11-10-20(16,2)18(17)6-8-21(19,23)3/h4,17-19,25H,5-14H2,1-3H3/t17-,18+,19+,20+,21+,23-/m1/s1
SMILES: CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F.COC1=C2C(=CC(=C1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=CN2C5CC5)C(=O)O
InChI: InChI=1S/C21H24FN3O4.C16H20FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24;1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28);2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t11-,16+;13-/m00/s1
SMILES: CC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)[C@H](C)N3C(=O)[C@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C21H21N3O3S/c1-12-7-9-14(10-8-12)17-11-28-21(22-17)23-18(25)13(2)24-19(26)15-5-3-4-6-16(15)20(24)27/h3-4,7-11,13,15-16H,5-6H2,1-2H3,(H,22,23,25)/t13-,15-,16-/m0/s1
SMILES: CC(C)[C@@H]1[C@H]2[C@@H]3CCCN3[C@H]([C@H]2C(=O)N1CC4=CC=CC=C4)C5=CC=C(C=C5)C(=N)N
InChI: InChI=1S/C26H32N4O/c1-16(2)23-21-20-9-6-14-29(20)24(18-10-12-19(13-11-18)25(27)28)22(21)26(31)30(23)15-17-7-4-3-5-8-17/h3-5,7-8,10-13,16,20-24H,6,9,14-15H2,1-2H3,(H3,27,28)/t20-,21-,22-,23+,24-/m0/s1
SMILES: CC1=N[C@H]([C@@H]([C@H](C1C(=O)C)C2=CN=CC=C2)C#N)[S-]
InChI: InChI=1S/C14H15N3OS/c1-8-12(9(2)18)13(10-4-3-5-16-7-10)11(6-15)14(19)17-8/h3-5,7,11-14,19H,1-2H3/p-1/t11-,12?,13-,14+/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)O
InChI: InChI=1S/C34H31N3O7/c1-18-11-13-20(14-12-18)35-36-31(40)24-17-23-21(15-16-22-27(23)32(41)37(43)30(22)39)29(28-25(38)9-6-10-26(28)44-2)34(24,33(36)42)19-7-4-3-5-8-19/h3-15,22-24,27,29,35,38,43H,16-17H2,1-2H3/t22-,23+,24-,27-,29+,34+/m0/s1
SMILES: C[C@]12CC[C@]3(C1)[C@@H](CC[C@@H]4[C@@]3(CCCC4(C)C)C)C[C@H]2O
InChI: InChI=1S/C20H34O/c1-17(2)8-5-9-19(4)15(17)7-6-14-12-16(21)18(3)10-11-20(14,19)13-18/h14-16,21H,5-13H2,1-4H3/t14-,15-,16+,18-,19-,20-/m0/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(CCCO2)[C@]3(C1=O)CCCO3
InChI: InChI=1S/C18H32O4Si/c1-16(2,3)23(4,5)22-14-8-11-17(9-6-12-20-17)18(15(14)19)10-7-13-21-18/h14H,6-13H2,1-5H3/t14-,17-,18-/m1/s1
SMILES: COC1=CC=C(C=C1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI: InChI=1S/C13H18O7/c1-18-7-2-4-8(5-3-7)19-13-12(17)11(16)10(15)9(6-14)20-13/h2-5,9-17H,6H2,1H3/t9-,10-,11+,12-,13+/m1/s1
SMILES: CC1=CC=C(C=C1)CN([C@@H]2CC(=C[C@@H]([C@H]2O)OC3=CC=CC=C3I)C(=O)NCCO)C(=O)CCC4CCCC4
InChI: InChI=1S/C31H39IN2O5/c1-21-10-12-23(13-11-21)20-34(29(36)15-14-22-6-2-3-7-22)26-18-24(31(38)33-16-17-35)19-28(30(26)37)39-27-9-5-4-8-25(27)32/h4-5,8-13,19,22,26,28,30,35,37H,2-3,6-7,14-18,20H2,1H3,(H,33,38)/t26-,28+,30+/m1/s1
SMILES: CC(C)(C)[Si](C)(C)OC1=CC=C(C=C1)[C@@H]2C=C[C@@H]([C@H](O2)COCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C32H40O4Si/c1-32(2,3)37(4,5)36-28-18-16-27(17-19-28)29-20-21-30(34-23-26-14-10-7-11-15-26)31(35-29)24-33-22-25-12-8-6-9-13-25/h6-21,29-31H,22-24H2,1-5H3/t29-,30-,31+/m0/s1
SMILES: C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC([C@@H](C(=S)N)OCOCCOC)NC(=O)[C@H]([C@@H](C)OCOCCOC)NC(=O)OC)OC(=O)C)OC(=O)C)NC(=O)OCC(Cl)(Cl)Cl
InChI: InChI=1S/C30H49Cl3N4O17S/c1-15(49-13-46-10-8-43-5)20(36-28(41)45-7)25(40)37-26(23(24(34)55)50-14-47-11-9-44-6)54-27-22(53-18(4)39)21(52-17(3)38)19(16(2)51-27)35-29(42)48-12-30(31,32)33/h15-16,19-23,26-27H,8-14H2,1-7H3,(H2,34,55)(H,35,42)(H,36,41)(H,37,40)/t15-,16+,19-,20+,21-,22-,23-,26?,27+/m1/s1
SMILES: C[C@H]1C/C(=C/CC=C(C)C)/[C@H]2C[C@@H]1CO[C@H]2C3=CC=CC=C3
InChI: InChI=1S/C21H28O/c1-15(2)8-7-11-18-12-16(3)19-13-20(18)21(22-14-19)17-9-5-4-6-10-17/h4-6,8-11,16,19-21H,7,12-14H2,1-3H3/b18-11-/t16-,19+,20+,21-/m0/s1
SMILES: C[C@@H](COCC1=CC=CC=C1)[C@H]2C[C@H](O[C@@H]2CCC3=CC=CC=C3)OC
InChI: InChI=1S/C23H30O3/c1-18(16-25-17-20-11-7-4-8-12-20)21-15-23(24-2)26-22(21)14-13-19-9-5-3-6-10-19/h3-12,18,21-23H,13-17H2,1-2H3/t18-,21+,22+,23-/m0/s1
SMILES: CCCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H]([C@@H](CC4C3[C@H](CC2C1)O)Br)OC(=O)CC)C)C
InChI: InChI=1S/C27H43BrO5/c1-5-7-8-23(31)32-17-9-11-26(3)16(13-17)14-21(29)24-18(26)10-12-27(4)19(24)15-20(28)25(27)33-22(30)6-2/h16-21,24-25,29H,5-15H2,1-4H3/t16?,17-,18?,19?,20+,21-,24?,25-,26-,27-/m0/s1
SMILES: CC(=CCC[C@@](C)(C1CC[C@@]2([C@@H]1CCC3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C
InChI: InChI=1S/C30H50O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-24,32H,9,11-19H2,1-8H3/t21-,22?,23+,24?,27+,28-,29-,30+/m1/s1
SMILES: COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@H](C=C)O
InChI: InChI=1S/C17H24O9/c1-4-9(19)8-5-10(23-2)16(11(6-8)24-3)26-17-15(22)14(21)13(20)12(7-18)25-17/h4-6,9,12-15,17-22H,1,7H2,2-3H3/t9-,12+,13+,14-,15+,17-/m0/s1
SMILES: C[C@H]1CCCC[C@H]1N[C@H](C)C(=O)C2=C(C(=C(N2)C)C(=O)OC)C
InChI: InChI=1S/C18H28N2O3/c1-10-8-6-7-9-14(10)19-13(4)17(21)16-11(2)15(12(3)20-16)18(22)23-5/h10,13-14,19-20H,6-9H2,1-5H3/t10-,13+,14+/m0/s1
SMILES: CC1(OC[C@@H](O1)[C@@H]2[C@@H]([C@@H]3[C@H](O2)OC(O3)(C)C)OCC(CN4CCCC4)O)C
InChI: InChI=1S/C19H33NO7/c1-18(2)23-11-13(25-18)14-15(16-17(24-14)27-19(3,4)26-16)22-10-12(21)9-20-7-5-6-8-20/h12-17,21H,5-11H2,1-4H3/t12?,13-,14-,15+,16-,17-/m1/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN(C)CCO)O)C3=C(C=C(C[C@H](CC1)O)C=C3)C(=O)C4=CC=CO4)C
InChI: InChI=1S/C30H41NO5/c1-21-6-4-13-29(2)26(12-14-30(29,35)20-31(3)15-16-32)24-11-9-22(18-23(33)10-8-21)19-25(24)28(34)27-7-5-17-36-27/h5-7,9,11,17,19,23,26,32-33,35H,4,8,10,12-16,18,20H2,1-3H3/t23-,26-,29-,30+/m0/s1
SMILES: C[C@H]1C[C@H]1C(=O)OCC(=O)N2CCN(CC2)S(=O)(=O)C3=CC4=C(CCCC4)C=C3
InChI: InChI=1S/C21H28N2O5S/c1-15-12-19(15)21(25)28-14-20(24)22-8-10-23(11-9-22)29(26,27)18-7-6-16-4-2-3-5-17(16)13-18/h6-7,13,15,19H,2-5,8-12,14H2,1H3/t15-,19+/m0/s1
SMILES: CC[C@@](C)(C(=O)O[C@@H]1C[C@@H](CC[C@H]1C(C)(C)C2=CC=CC=C2)C)NC(=O)C3=CC=CC=C3
InChI: InChI=1S/C28H37NO3/c1-6-28(5,29-25(30)21-13-9-7-10-14-21)26(31)32-24-19-20(2)17-18-23(24)27(3,4)22-15-11-8-12-16-22/h7-16,20,23-24H,6,17-19H2,1-5H3,(H,29,30)/t20-,23-,24-,28+/m1/s1
SMILES: COC1=C(C(=CC(=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)Cl)O
InChI: InChI=1S/C27H23BrClNO8/c1-38-19-8-11(7-17(29)25(19)35)21-12-4-5-13-22(27(37)30(26(13)36)6-2-3-20(32)33)14(12)9-15-23(21)18(31)10-16(28)24(15)34/h4,7-8,10,13-14,21-22,35H,2-3,5-6,9H2,1H3,(H,32,33)/t13-,14+,21-,22-/m0/s1
SMILES: CC1=C(C(=C(C=C1)[N+](=O)[O-])NC(=O)CN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)C
InChI: InChI=1S/C18H19N3O5/c1-10-7-8-14(21(25)26)16(11(10)2)19-15(22)9-20-17(23)12-5-3-4-6-13(12)18(20)24/h3-4,7-8,12-13H,5-6,9H2,1-2H3,(H,19,22)/t12-,13+
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(=C4)CNC(=O)[C@H](C)OC(=O)C)CSC5=CC=CC=[N+]5[O-]
InChI: InChI=1S/C36H38N2O7S/c1-23-32(22-46-33-9-4-5-18-38(33)42)44-36(45-34(23)29-12-10-26(21-39)11-13-29)30-16-14-28(15-17-30)31-8-6-7-27(19-31)20-37-35(41)24(2)43-25(3)40/h4-19,23-24,32,34,36,39H,20-22H2,1-3H3,(H,37,41)/t23-,24-,32+,34+,36+/m0/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@H]3[C@H]2C(=O)N(C3=O)C4=CC=C(C=C4)OCC(=O)C5=CC=C(C=C5)Br
InChI: InChI=1S/C23H18BrNO4/c24-16-5-3-13(4-6-16)19(26)12-29-18-9-7-17(8-10-18)25-22(27)20-14-1-2-15(11-14)21(20)23(25)28/h1-10,14-15,20-21H,11-12H2/t14-,15+,20-,21-/m0/s1
SMILES: C[C@H]1CCC[C@]2([C@@]13[C@@H](O3)[C@H]4[C@@H](C2)OC(=O)[C@@H]4C[NH+]5CCCC5)C
InChI: InChI=1S/C19H29NO3/c1-12-6-5-7-18(2)10-14-15(16-19(12,18)23-16)13(17(21)22-14)11-20-8-3-4-9-20/h12-16H,3-11H2,1-2H3/p+1/t12-,13+,14+,15+,16-,18+,19-/m0/s1
SMILES: CC[C@@H]1[C@H](C[C@H]([C@@H](O1)[C@@H]([C@@H]2[C@@H](C[C@@H](O2)[C@@H](C#C)Br)O)Br)Br)Br
InChI: InChI=1S/C15H20Br4O3/c1-3-7(16)12-6-10(20)15(22-12)13(19)14-9(18)5-8(17)11(4-2)21-14/h1,7-15,20H,4-6H2,2H3/t7-,8+,9-,10-,11-,12-,13+,14-,15+/m1/s1
SMILES: COC(=O)C1=CC=C(C=C1)C2=CC=C(O2)/C=N\N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@@H]4C3=O)C56CC6
InChI: InChI=1S/C24H20N2O5/c1-30-23(29)14-4-2-13(3-5-14)18-9-6-15(31-18)12-25-26-21(27)19-16-7-8-17(20(19)22(26)28)24(16)10-11-24/h2-9,12,16-17,19-20H,10-11H2,1H3/b25-12-/t16-,17+,19-,20-/m0/s1
SMILES: C[C@]12CC[C@@H](CC1=CC=C3[C@@H]2CC[C@]4([C@H]3CC[C@]4(CN(CC5=C(C=C(C=C5)OC)OC)C[C@@H](CO)O)O)C)O
InChI: InChI=1S/C32H47NO6/c1-30-12-9-23(35)15-22(30)6-8-26-27(30)10-13-31(2)28(26)11-14-32(31,37)20-33(18-24(36)19-34)17-21-5-7-25(38-3)16-29(21)39-4/h5-8,16,23-24,27-28,34-37H,9-15,17-20H2,1-4H3/t23-,24-,27-,28-,30-,31-,32+/m0/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=COC5=C(C4)C=C(C=C5)O)Cl)C6=CC=C(C=C6)F)Cl)[C@@H]7[C@H]1C(=O)N(C7=O)CC8=CC=CC=C8
InChI: InChI=1S/C36H27Cl2FN2O6/c37-35-16-27-25(11-12-26-29(27)32(44)40(31(26)43)17-19-4-2-1-3-5-19)30(21-14-20-15-24(42)10-13-28(20)47-18-21)36(35,38)34(46)41(33(35)45)23-8-6-22(39)7-9-23/h1-11,13,15,18,26-27,29-30,42H,12,14,16-17H2/t26-,27+,29-,30-,35+,36-/m0/s1
SMILES: C1=CC=C2C(=C1)C(=O)[C@@H]3C=CC=C([C@@H]3C2=O)[NH2+]C[C@@H](CCl)O
InChI: InChI=1S/C17H16ClNO3/c18-8-10(20)9-19-14-7-3-6-13-15(14)17(22)12-5-2-1-4-11(12)16(13)21/h1-7,10,13,15,19-20H,8-9H2/p+1/t10-,13-,15-/m1/s1
SMILES: CC(=O)C1=C(C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)OC(=O)C)C)C)C5=CC=CC=C5
InChI: InChI=1S/C29H36O3/c1-18(30)27-24(20-8-6-5-7-9-20)17-26-23-11-10-21-16-22(32-19(2)31)12-14-28(21,3)25(23)13-15-29(26,27)4/h5-10,22-23,25-26H,11-17H2,1-4H3/t22-,23-,25+,26+,28+,29+/m1/s1
SMILES: CC(C)[Si](C(C)C)(C(C)C)OC[C@@H]1[C@H](C[C@@H](O1)N(C)C2=NC(=NC(=N2)N)OC)O
InChI: InChI=1S/C19H37N5O4Si/c1-11(2)29(12(3)4,13(5)6)27-10-15-14(25)9-16(28-15)24(7)18-21-17(20)22-19(23-18)26-8/h11-16,25H,9-10H2,1-8H3,(H2,20,21,22,23)/t14-,15+,16+/m0/s1
SMILES: CCOC(=O)[C@H]1[C@@H](O1)C(=O)N(CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)OCC2=CC=CC=C2
InChI: InChI=1S/C30H39N5O15/c1-4-48-29(46)24-23(50-24)28(45)35(13-21(40)41)34-27(44)22(15(2)3)33-25(42)17(10-11-19(36)37)31-26(43)18(12-20(38)39)32-30(47)49-14-16-8-6-5-7-9-16/h5-9,15,17-18,22-24H,4,10-14H2,1-3H3,(H,31,43)(H,32,47)(H,33,42)(H,34,44)(H,36,37)(H,38,39)(H,40,41)/t17-,18-,22-,23+,24+/m0/s1
SMILES: C1C=C2[C@@H](CC3=C([C@H]2C4=C(C=C(C=C4)O)Cl)C(=O)C=C(C3=O)Br)[C@@H]5[C@H]1C(=O)N(C5=O)C6=CC(=CC=C6)[N+](=O)[O-]
InChI: InChI=1S/C28H18BrClN2O7/c29-20-11-22(34)25-19(26(20)35)10-18-15(23(25)16-5-4-14(33)9-21(16)30)6-7-17-24(18)28(37)31(27(17)36)12-2-1-3-13(8-12)32(38)39/h1-6,8-9,11,17-18,23-24,33H,7,10H2/t17-,18+,23+,24-/m0/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1C(=O)/C=C\C[C@@H]2[C@@H](O1)C=C[C@@H]3[C@@H](O2)C[C@@H]4[C@@H](O3)[C@@H]([C@@H]5[C@@H](O4)CC=CCO5)OCC6=CC7=CC=CC=C7C=C6
InChI: InChI=1S/C39H50O8Si/c1-39(2,3)48(4,5)43-24-35-28(40)13-10-15-29-30(45-35)18-19-31-33(44-29)22-34-37(47-31)38(36-32(46-34)14-8-9-20-41-36)42-23-25-16-17-26-11-6-7-12-27(26)21-25/h6-13,16-19,21,29-38H,14-15,20,22-24H2,1-5H3/b13-10-/t29-,30+,31-,32+,33+,34-,35-,36+,37-,38-/m1/s1
SMILES: C[C@@H](C(=O)OCC(=O)N1CC(=O)NC2=CC=CC=C21)N3C(=O)[C@@H]4CCCC[C@@H]4C3=O
InChI: InChI=1S/C21H23N3O6/c1-12(24-19(27)13-6-2-3-7-14(13)20(24)28)21(29)30-11-18(26)23-10-17(25)22-15-8-4-5-9-16(15)23/h4-5,8-9,12-14H,2-3,6-7,10-11H2,1H3,(H,22,25)/t12-,13-,14+/m0/s1
SMILES: CC[NH+](CC)CC.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)OP(=O)([O-])OC6=CC=C(C=C6)[N+](=O)[O-]
InChI: InChI=1S/C37H36N3O12P.C6H15N/c1-24-22-39(36(42)38-35(24)41)34-21-32(52-53(45,46)51-31-19-13-28(14-20-31)40(43)44)33(50-34)23-49-37(25-7-5-4-6-8-25,26-9-15-29(47-2)16-10-26)27-11-17-30(48-3)18-12-27;1-4-7(5-2)6-3/h4-20,22,32-34H,21,23H2,1-3H3,(H,45,46)(H,38,41,42);4-6H2,1-3H3/t32-,33+,34+;/m0./s1
SMILES: C1=CC=C(C=C1)[C@H]2[C@@H](C(=O)C3=CC=CC=C3O2)NC(=O)CCBr
InChI: InChI=1S/C18H16BrNO3/c19-11-10-15(21)20-16-17(22)13-8-4-5-9-14(13)23-18(16)12-6-2-1-3-7-12/h1-9,16,18H,10-11H2,(H,20,21)/t16-,18+/m1/s1
SMILES: C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CCC\2[C@@]1(CCC/C2=C\C=C/3\C[C@@H](CCC3=C)O)C
InChI: InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22-,23-,24?,25-,27-/m1/s1
SMILES: CCO[C@H]1[C@H]2[C@]([C@H](N(O2)C)C3=CC=CC=C3)(C(=O)O1)[S@@](=O)C4=CC=C(C=C4)C
InChI: InChI=1S/C21H23NO5S/c1-4-25-19-18-21(20(23)26-19,28(24)16-12-10-14(2)11-13-16)17(22(3)27-18)15-8-6-5-7-9-15/h5-13,17-19H,4H2,1-3H3/t17-,18+,19-,21-,28+/m1/s1
SMILES: CC1=NN=C(S1)SC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CC4=CC=CC=C4)SC2)C(=O)O
InChI: InChI=1S/C18H16N4O4S3/c1-9-20-21-18(28-9)29-11-8-27-16-13(15(24)22(16)14(11)17(25)26)19-12(23)7-10-5-3-2-4-6-10/h2-6,13,16H,7-8H2,1H3,(H,19,23)(H,25,26)/t13-,16-/m1/s1
SMILES: CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C3CCC(CC3)C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC(CC4CC4)C(=O)C(=O)NCC(=O)N[C@@H](C5=CC=CC=C5)C(=O)N(C)C)C
InChI: InChI=1S/C44H66N6O8/c1-42(2,3)28-20-18-27(19-21-28)34(48-41(57)58-43(4,5)6)40(56)50-24-29-32(44(29,7)8)35(50)37(53)46-30(22-25-16-17-25)36(52)38(54)45-23-31(51)47-33(39(55)49(9)10)26-14-12-11-13-15-26/h11-15,25,27-30,32-35H,16-24H2,1-10H3,(H,45,54)(H,46,53)(H,47,51)(H,48,57)/t27?,28?,29-,30?,32-,33-,34-,35-/m0/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@@H]2NC(=S)N3CCC(CC3)C4=CN=CN4
InChI: InChI=1S/C16H24N4S/c21-16(19-14-8-11-1-2-13(14)7-11)20-5-3-12(4-6-20)15-9-17-10-18-15/h9-14H,1-8H2,(H,17,18)(H,19,21)/t11-,13+,14-/m0/s1
SMILES: CCO[C@H]1CN(C[C@H]1NC2=C(N=C(N(C2=O)C)C3=C(C=C(C=C3)N(C)C)Cl)C)C(=O)OC
InChI: InChI=1S/C22H30ClN5O4/c1-7-32-18-12-28(22(30)31-6)11-17(18)25-19-13(2)24-20(27(5)21(19)29)15-9-8-14(26(3)4)10-16(15)23/h8-10,17-18,25H,7,11-12H2,1-6H3/t17-,18+/m1/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)CNC(=O)N[C@@H](CC4=CC=CC=C4)C(=O)OC)CN5CCCCC5
InChI: InChI=1S/C36H45N3O6/c1-25-32(23-39-19-7-4-8-20-39)44-35(45-33(25)29-15-13-28(24-40)14-16-29)30-17-11-27(12-18-30)22-37-36(42)38-31(34(41)43-2)21-26-9-5-3-6-10-26/h3,5-6,9-18,25,31-33,35,40H,4,7-8,19-24H2,1-2H3,(H2,37,38,42)/t25-,31+,32+,33+,35+/m1/s1
SMILES: CN(CC#CC1=CC2=C(C=C1)NC(=O)[C@@]23[C@H]([C@@H]4C(=O)O[C@H]([C@H](N4[C@H]3C5=CC=C(C=C5)O)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N)CC8=CC=CC=C8
InChI: InChI=1S/C44H38N4O5/c1-47(27-29-12-5-2-6-13-29)25-11-14-28-19-24-35-34(26-28)44(43(52)46-35)36(41(45)50)38-42(51)53-39(31-17-9-4-10-18-31)37(30-15-7-3-8-16-30)48(38)40(44)32-20-22-33(49)23-21-32/h2-10,12-13,15-24,26,36-40,49H,25,27H2,1H3,(H2,45,50)(H,46,52)/t36-,37-,38-,39+,40+,44-/m1/s1
SMILES: CNC1=NC2=C(N=C(N=C2N1[C@H]3[C@@H]([C@H]([C@H](O3)CO)O)O)I)N
InChI: InChI=1S/C11H15IN6O4/c1-14-11-15-4-7(13)16-10(12)17-8(4)18(11)9-6(21)5(20)3(2-19)22-9/h3,5-6,9,19-21H,2H2,1H3,(H,14,15)(H2,13,16,17)/t3-,5+,6-,9-/m1/s1
SMILES: CC(C)([C@H](COC1=C(C2=C(C=C1)[C@@H]([C@@H]3C=COC3=N2)OC)OC)O)O
InChI: InChI=1S/C18H23NO6/c1-18(2,21)13(20)9-25-12-6-5-10-14(16(12)23-4)19-17-11(7-8-24-17)15(10)22-3/h5-8,11,13,15,20-21H,9H2,1-4H3/t11-,13-,15-/m0/s1
SMILES: COC1=CC=C(C=C1)C2=NN=C(S2)NC(=O)[C@@H]3CCCC[C@H]3C(=O)[O-]
InChI: InChI=1S/C17H19N3O4S/c1-24-11-8-6-10(7-9-11)15-19-20-17(25-15)18-14(21)12-4-2-3-5-13(12)16(22)23/h6-9,12-13H,2-5H2,1H3,(H,22,23)(H,18,20,21)/p-1/t12-,13-/m1/s1
SMILES: C[C@@H]1C(=O)O[C@@H]2C(=N1)[C@H]3CC[C@@]2(C3(C)C)C
InChI: InChI=1S/C13H19NO2/c1-7-11(15)16-10-9(14-7)8-5-6-13(10,4)12(8,2)3/h7-8,10H,5-6H2,1-4H3/t7-,8-,10-,13+/m1/s1
SMILES: C1C[C@]2([C@@H]3[C@@H](CC[NH+]3C1)C(=O)O2)Cl.[Cl-]
InChI: InChI=1S/C9H12ClNO2.ClH/c10-9-3-1-4-11-5-2-6(7(9)11)8(12)13-9;/h6-7H,1-5H2;1H/t6-,7+,9+;/m1./s1
SMILES: C1=CC(=CC=C1N)O[C@H]2[C@@H]([C@@H]([C@H](O2)COC[C@@H]([C@@H]([C@@H](CO)O)O)O)OP(=O)(O)O)O
InChI: InChI=1S/C16H26NO12P/c17-8-1-3-9(4-2-8)27-16-14(22)15(29-30(23,24)25)12(28-16)7-26-6-11(20)13(21)10(19)5-18/h1-4,10-16,18-22H,5-7,17H2,(H2,23,24,25)/t10-,11+,12-,13-,14-,15-,16-/m1/s1
SMILES: CC(=O)O[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC)CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)OCC4=CC=CC=C4)OCC=C
InChI: InChI=1S/C35H44O7Si/c1-7-23-38-32-31(39-24-27-17-11-8-12-18-27)30(42-34(37-6)33(32)41-26(2)36)25-40-43(35(3,4)5,28-19-13-9-14-20-28)29-21-15-10-16-22-29/h7-22,30-34H,1,23-25H2,2-6H3/t30-,31-,32+,33+,34+/m1/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2[C@H]([C@](NC(=O)N2)(C(F)(F)F)O)C(=O)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C19H16ClF3N2O3/c1-10-2-4-11(5-3-10)15-14(16(26)12-6-8-13(20)9-7-12)18(28,19(21,22)23)25-17(27)24-15/h2-9,14-15,28H,1H3,(H2,24,25,27)/t14-,15+,18+/m0/s1
SMILES: C1CC[C@H]([C@H](C1)C(=O)NCC2=CC=C(C=C2)N3CCCC3=O)C(=O)[O-]
InChI: InChI=1S/C19H24N2O4/c22-17-6-3-11-21(17)14-9-7-13(8-10-14)12-20-18(23)15-4-1-2-5-16(15)19(24)25/h7-10,15-16H,1-6,11-12H2,(H,20,23)(H,24,25)/p-1/t15-,16+/m0/s1