EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1[C@@H]([C@](O[C@H]1N2C=NC3=C(N=CN=C32)N)(COP(=O)(O)O)C#N)O
InChI: InChI=1S/C11H13N6O6P/c12-2-11(3-22-24(19,20)21)6(18)1-7(23-11)17-5-16-8-9(13)14-4-15-10(8)17/h4-7,18H,1,3H2,(H2,13,14,15)(H2,19,20,21)/t6-,7+,11+/m0/s1
SMILES: C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)C3=CCOCC3)O
InChI: InChI=1S/C14H17NO5/c1-7(16)11-10-6-9(8-2-4-20-5-3-8)12(14(18)19)15(10)13(11)17/h2,7,10-11,16H,3-6H2,1H3,(H,18,19)/t7-,10-,11-/m1/s1
SMILES: C1=CC=C(C(=C1)C2=NC3=CC=CC=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI: InChI=1S/C19H19NO7/c21-9-14-15(22)16(23)17(24)19(27-14)26-12-7-3-1-5-10(12)18-20-11-6-2-4-8-13(11)25-18/h1-8,14-17,19,21-24H,9H2/t14-,15-,16+,17-,19-/m1/s1
SMILES: CC(C)CC(=O)N=C1N([C@H]2CS(=O)(=O)C[C@@H]2S1)C3=CC=CC=C3
InChI: InChI=1S/C16H20N2O3S2/c1-11(2)8-15(19)17-16-18(12-6-4-3-5-7-12)13-9-23(20,21)10-14(13)22-16/h3-7,11,13-14H,8-10H2,1-2H3/t13-,14-/m0/s1
SMILES: CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CCC4=CC(=O)CC[C@]34C)C)C
InChI: InChI=1S/C22H32O3/c1-14(23)25-22(4)12-9-19-17-6-5-15-13-16(24)7-10-20(15,2)18(17)8-11-21(19,22)3/h13,17-19H,5-12H2,1-4H3/t17-,18+,19-,20-,21-,22-/m0/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@H]([C@@H]2C(=O)NCC3=CC=CC=N3)C(=O)NC4=CC=CC=C4C(F)(F)F
InChI: InChI=1S/C22H20F3N3O2/c23-22(24,25)16-6-1-2-7-17(16)28-21(30)19-14-9-8-13(11-14)18(19)20(29)27-12-15-5-3-4-10-26-15/h1-10,13-14,18-19H,11-12H2,(H,27,29)(H,28,30)/t13-,14+,18+,19+/m0/s1
SMILES: C/C=C/[C@@H]([C@@H]1[C@H]2[C@@](C(=O)O1)(N=C(O2)C3=CC=CC=C3)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C22H31NO4Si/c1-8-12-16(27-28(6,7)21(2,3)4)17-18-22(5,20(24)25-17)23-19(26-18)15-13-10-9-11-14-15/h8-14,16-18H,1-7H3/b12-8+/t16-,17+,18-,22-/m0/s1
SMILES: C[C@H]1CCC[C@H]2[C@@]1(C[C@@]3([C@@H]2O)C(=C)COC3=O)C
InChI: InChI=1S/C15H22O3/c1-9-5-4-6-11-12(16)15(8-14(9,11)3)10(2)7-18-13(15)17/h9,11-12,16H,2,4-8H2,1,3H3/t9-,11+,12+,14+,15-/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)CSC2=NN=C(N2N)C3=CC=C(C=C3)C
InChI: InChI=1S/C19H27N5OS/c1-12-7-9-15(10-8-12)18-22-23-19(24(18)20)26-11-17(25)21-16-6-4-5-13(2)14(16)3/h7-10,13-14,16H,4-6,11,20H2,1-3H3,(H,21,25)/t13-,14-,16+/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)[C@@H](C)OC2=CC=C(C=C2)C(=O)N
InChI: InChI=1S/C18H26N2O3/c1-11-5-4-6-16(12(11)2)20-18(22)13(3)23-15-9-7-14(8-10-15)17(19)21/h7-13,16H,4-6H2,1-3H3,(H2,19,21)(H,20,22)/t11-,12-,13-,16+/m1/s1
SMILES: C[C@@H]1[C@@H](CC2[C@H]([C@@H](OC3[C@@]24C1CC[C@@](O3)(OO4)C)N5CCS(=O)(=O)CC5)C)O
InChI: InChI=1S/C19H31NO7S/c1-11-13-4-5-18(3)25-17-19(13,27-26-18)14(10-15(11)21)12(2)16(24-17)20-6-8-28(22,23)9-7-20/h11-17,21H,4-10H2,1-3H3/t11-,12+,13?,14?,15+,16+,17?,18-,19+/m0/s1
SMILES: C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)N(C(C)C)C(C)C
InChI: InChI=1S/C17H29N3O3/c1-11(2)20(12(3)4)14(21)10-19-15(22)17(18-16(19)23)9-7-6-8-13(17)5/h11-13H,6-10H2,1-5H3,(H,18,23)/t13-,17+/m1/s1
SMILES: C1CC[C@H]2[C@@H](C1)CCCN2C(=O)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)F
InChI: InChI=1S/C21H30FN3O3S/c22-18-7-9-19(10-8-18)29(27,28)24-14-12-23(13-15-24)16-21(26)25-11-3-5-17-4-1-2-6-20(17)25/h7-10,17,20H,1-6,11-16H2/p+1/t17-,20-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OCCC#N)OC(=O)CCCCCNC(=O)OCC3=CC=CC=C3
InChI: InChI=1S/C27H35N4O11P/c1-19-16-31(26(34)30-25(19)33)23-15-21(22(41-23)18-40-43(36,37)39-14-8-12-28)42-24(32)11-6-3-7-13-29-27(35)38-17-20-9-4-2-5-10-20/h2,4-5,9-10,16,21-23H,3,6-8,11,13-15,17-18H2,1H3,(H,29,35)(H,36,37)(H,30,33,34)/t21-,22+,23+/m0/s1
SMILES: CC1([C@H]([C@@H](C2=C(O1)C=C(C=C2)OC)C3=CC=C(C=C3)OCC(CN4CCOCC4)O)C5=CC=CC=C5)C
InChI: InChI=1S/C31H37NO5/c1-31(2)30(23-7-5-4-6-8-23)29(27-14-13-26(34-3)19-28(27)37-31)22-9-11-25(12-10-22)36-21-24(33)20-32-15-17-35-18-16-32/h4-14,19,24,29-30,33H,15-18,20-21H2,1-3H3/t24?,29-,30+/m1/s1
SMILES: C1CC[C@H]2[C@H](C1)CCC[NH+]2CN3C(=O)C4=C(C3=O)C(=CC=C4)[N+](=O)[O-]
InChI: InChI=1S/C18H21N3O4/c22-17-13-7-3-9-15(21(24)25)16(13)18(23)20(17)11-19-10-4-6-12-5-1-2-8-14(12)19/h3,7,9,12,14H,1-2,4-6,8,10-11H2/p+1/t12-,14+/m1/s1
SMILES: CO[C@H]1[C@H]([C@@H](C(=O)CO1)OCC2=CC=CC=C2)OCC3=CC=CC=C3
InChI: InChI=1S/C20H22O5/c1-22-20-19(24-13-16-10-6-3-7-11-16)18(17(21)14-25-20)23-12-15-8-4-2-5-9-15/h2-11,18-20H,12-14H2,1H3/t18-,19+,20-/m1/s1
SMILES: C[C@H]1[C@H]([C@@H](C=C2[C@]1(CC3=C(C(=O)N(C3=C2)C)C)C)O)OC(=O)N4CCC(CC4)O
InChI: InChI=1S/C22H30N2O5/c1-12-16-11-22(3)13(2)19(29-21(28)24-7-5-15(25)6-8-24)18(26)10-14(22)9-17(16)23(4)20(12)27/h9-10,13,15,18-19,25-26H,5-8,11H2,1-4H3/t13-,18+,19+,22-/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)CSC2=NC3=CC=CC=C3C(=O)N2CCOC
InChI: InChI=1S/C20H27N3O3S/c1-14-7-3-5-9-16(14)21-18(24)13-27-20-22-17-10-6-4-8-15(17)19(25)23(20)11-12-26-2/h4,6,8,10,14,16H,3,5,7,9,11-13H2,1-2H3,(H,21,24)/t14-,16+/m1/s1
SMILES: C[C@]1(C[C@@H]2C[C@@H]1C=C2)C(=O)N3C4=CC=CC=C4N=N3
InChI: InChI=1S/C15H15N3O/c1-15(9-10-6-7-11(15)8-10)14(19)18-13-5-3-2-4-12(13)16-17-18/h2-7,10-11H,8-9H2,1H3/t10-,11-,15+/m0/s1
SMILES: C[C@]12CC[C@@H]3[C@@H]([C@@H]1CC[C@@H]2C4(OCCO4)C)CC=C5[C@@]3(CC[C@@H](C5)O)C
InChI: InChI=1S/C23H36O3/c1-21-10-8-16(24)14-15(21)4-5-17-18-6-7-20(23(3)25-12-13-26-23)22(18,2)11-9-19(17)21/h4,16-20,24H,5-14H2,1-3H3/t16-,17+,18-,19+,20-,21-,22-/m0/s1
SMILES: C1CN(N=C1C2=CC=CC=C2)C(=O)COC(=O)CN3C(=O)[C@@H]4CC=CC[C@H]4C3=O
InChI: InChI=1S/C21H21N3O5/c25-18(24-11-10-17(22-24)14-6-2-1-3-7-14)13-29-19(26)12-23-20(27)15-8-4-5-9-16(15)21(23)28/h1-7,15-16H,8-13H2/t15-,16-/m1/s1
SMILES: C[C@H]1[C@@H]([C@@H]2C[C@@]2(CC1(C)C)CCC#C[Si](C)(C)C)OC(=S)N3C=CN=C3
InChI: InChI=1S/C21H32N2OSSi/c1-16-18(24-19(25)23-11-10-22-15-23)17-13-21(17,14-20(16,2)3)9-7-8-12-26(4,5)6/h10-11,15-18H,7,9,13-14H2,1-6H3/t16-,17-,18-,21+/m0/s1
SMILES: CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)NC2=CC=C(C=C2)F)OC(=O)C3=CC=CC=C3)O)OC
InChI: InChI=1S/C23H26FNO8/c1-3-30-22-20(29-2)18(26)19(33-21(27)14-7-5-4-6-8-14)17(32-22)13-31-23(28)25-16-11-9-15(24)10-12-16/h4-12,17-20,22,26H,3,13H2,1-2H3,(H,25,28)/t17-,18+,19-,20-,22-/m1/s1
SMILES: CC(C)(C)[C@@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CCC#C)C(=O)C(=O)NCC=C)CCC23CC3)NC(=O)NC4(CCCCC4)CS(=O)(=O)C(C)(C)C
InChI: InChI=1S/C38H59N5O7S/c1-9-11-15-27(29(44)32(46)39-22-10-2)40-31(45)28-25-16-19-37(20-21-37)26(25)23-43(28)33(47)30(35(3,4)5)41-34(48)42-38(17-13-12-14-18-38)24-51(49,50)36(6,7)8/h1,10,25-28,30H,2,11-24H2,3-8H3,(H,39,46)(H,40,45)(H2,41,42,48)/t25-,26-,27?,28-,30+/m0/s1
SMILES: CC(=O)C1=CC2=C(C=C1)N[C@H]([C@@H]3[C@H]2C=CC3)C4=C(C=CC(=C4)[N+](=O)[O-])Cl
InChI: InChI=1S/C20H17ClN2O3/c1-11(24)12-5-8-19-16(9-12)14-3-2-4-15(14)20(22-19)17-10-13(23(25)26)6-7-18(17)21/h2-3,5-10,14-15,20,22H,4H2,1H3/t14-,15+,20-/m1/s1
SMILES: CCN(CC)C(=O)C1=C(C=C2C(=C1CO)CC[C@@H]3[C@@]2(CCC[C@]3(C)COC)C)OC
InChI: InChI=1S/C25H39NO4/c1-7-26(8-2)23(28)22-18(15-27)17-10-11-21-24(3,16-29-5)12-9-13-25(21,4)19(17)14-20(22)30-6/h14,21,27H,7-13,15-16H2,1-6H3/t21-,24+,25+/m0/s1
SMILES: CN1CC[C@@]2([C@@H]3[C@@H]1CC4=C([C@H]2C(=O)CC3)C(=C(C=C4)OC)O)OC
InChI: InChI=1S/C19H25NO4/c1-20-9-8-19(24-3)12-5-6-14(21)17(19)16-11(10-13(12)20)4-7-15(23-2)18(16)22/h4,7,12-13,17,22H,5-6,8-10H2,1-3H3/t12-,13-,17+,19-/m0/s1
SMILES: CC1=C2[C@](CCC(=O)N2C)(C3CC[C@]4([C@H](C3C1)CC[C@@H]4C(=O)NC5=CC(=C(C=C5)C#N)C#N)C)C
InChI: InChI=1S/C29H34N4O2/c1-17-13-21-22-7-8-24(27(35)32-20-6-5-18(15-30)19(14-20)16-31)28(22,2)11-9-23(21)29(3)12-10-25(34)33(4)26(17)29/h5-6,14,21-24H,7-13H2,1-4H3,(H,32,35)/t21?,22-,23?,24+,28-,29+/m0/s1
SMILES: C[C@@]1(CC(=O)[C@@]23[C@H](O1)[C@H]([C@H]([C@@H]4[C@@]2([C@H](CCC4(C)C)OC(O3)N(C)C)C)O)O)C=C
InChI: InChI=1S/C22H35NO6/c1-8-20(4)11-12(24)22-17(28-20)15(26)14(25)16-19(2,3)10-9-13(21(16,22)5)27-18(29-22)23(6)7/h8,13-18,25-26H,1,9-11H2,2-7H3/t13-,14+,15-,16-,17+,18?,20-,21-,22+/m0/s1
SMILES: CC1([C@@H]2CC[C@]1([C@@H](C2)OC(=O)C(=O)C3=CC=CC=C3)CS(=O)(=O)N(C4CCCCC4)C5CCCCC5)C
InChI: InChI=1S/C30H43NO5S/c1-29(2)23-18-19-30(29,26(20-23)36-28(33)27(32)22-12-6-3-7-13-22)21-37(34,35)31(24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3,6-7,12-13,23-26H,4-5,8-11,14-21H2,1-2H3/t23-,26-,30-/m1/s1
SMILES: C1C=C[C@@H]2[C@@H]1[C@H](NC3=C2C=C(C=C3Cl)Cl)C4=CC=C(C=C4)Br
InChI: InChI=1S/C18H14BrCl2N/c19-11-6-4-10(5-7-11)17-14-3-1-2-13(14)15-8-12(20)9-16(21)18(15)22-17/h1-2,4-9,13-14,17,22H,3H2/t13-,14-,17-/m1/s1
SMILES: CC(=O)O[C@H]1[C@H](N(C(=O)N([C@H]1C(CC2=CC=CC=C2)Br)CC3=CC(=C(C=C3)F)N)CC4=CC(=C(C=C4)F)N)CC5=CC=CC=C5
InChI: InChI=1S/C35H35BrF2N4O3/c1-22(43)45-34-32(19-24-10-6-3-7-11-24)41(20-25-12-14-28(37)30(39)17-25)35(44)42(21-26-13-15-29(38)31(40)18-26)33(34)27(36)16-23-8-4-2-5-9-23/h2-15,17-18,27,32-34H,16,19-21,39-40H2,1H3/t27?,32-,33+,34+/m1/s1
SMILES: C[C@H](C(=O)N[C@@H](CCC(=O)OC)C(=O)NCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)N
InChI: InChI=1S/C29H47N3O14/c1-16(30)27(38)32-21(11-12-23(37)40-6)28(39)31-13-9-7-8-10-14-41-29-26(45-20(5)36)25(44-19(4)35)24(43-18(3)34)22(46-29)15-42-17(2)33/h16,21-22,24-26,29H,7-15,30H2,1-6H3,(H,31,39)(H,32,38)/t16-,21+,22-,24-,25+,26-,29-/m1/s1
SMILES: CCOC(=O)N1[C@H]2C[C@@](N1C(=O)OCC)([C@H]3[C@@H]2C(=O)C(=C3)CCO)C
InChI: InChI=1S/C17H24N2O6/c1-4-24-15(22)18-12-9-17(3,19(18)16(23)25-5-2)11-8-10(6-7-20)14(21)13(11)12/h8,11-13,20H,4-7,9H2,1-3H3/t11-,12+,13+,17-/m1/s1
SMILES: C1[C@@H]2[C@H]3[C@@H]([C@@H]4[C@]1([C@H](C(=O)O2)N(O4)CC5=CC=CC=C5C=CC(=O)OCC(F)(F)F)C(=O)NCCO)OCO3
InChI: InChI=1S/C24H25F3N2O9/c25-24(26,27)11-34-16(31)6-5-13-3-1-2-4-14(13)10-29-19-21(32)37-15-9-23(19,22(33)28-7-8-30)20(38-29)18-17(15)35-12-36-18/h1-6,15,17-20,30H,7-12H2,(H,28,33)/t15-,17+,18+,19+,20-,23+/m1/s1
SMILES: C[C@H]1[C@H](O[C@H](C(=O)N1C)C(C)(C)COC)C2=CC=CC=C2
InChI: InChI=1S/C17H25NO3/c1-12-14(13-9-7-6-8-10-13)21-15(16(19)18(12)4)17(2,3)11-20-5/h6-10,12,14-15H,11H2,1-5H3/t12-,14-,15+/m0/s1
SMILES: CCCCOC1=CC=C(C=C1)[C@@H]2[C@@]3(C(=N)O[C@@]4(O2)CCCC[C@@H]4C3(C#N)C#N)C#N
InChI: InChI=1S/C23H24N4O3/c1-2-3-12-28-17-9-7-16(8-10-17)19-22(15-26)20(27)30-23(29-19)11-5-4-6-18(23)21(22,13-24)14-25/h7-10,18-19,27H,2-6,11-12H2,1H3/t18-,19-,22-,23+/m1/s1
SMILES: CC1(O[C@@H]2CC[C@H](C3[C@@]2(O1)[C@H](CCC3)OC(=O)C4=CC=CC=C4)CO[Si](C5=CC=CC=C5)(C6=CC=CC=C6)C(C)(C)C)C
InChI: InChI=1S/C37H46O5Si/c1-35(2,3)43(29-18-11-7-12-19-29,30-20-13-8-14-21-30)39-26-28-24-25-33-37(42-36(4,5)41-33)31(28)22-15-23-32(37)40-34(38)27-16-9-6-10-17-27/h6-14,16-21,28,31-33H,15,22-26H2,1-5H3/t28-,31?,32-,33+,37+/m0/s1
SMILES: C1=CC=C2C(=C1)C(=O)N(C2=O)CCCO[C@@H]3[C@@H]([C@H](O[C@H]3N4C=NC5=C(N=CN=C54)N)CO)O
InChI: InChI=1S/C21H22N6O6/c22-17-14-18(24-9-23-17)27(10-25-14)21-16(15(29)13(8-28)33-21)32-7-3-6-26-19(30)11-4-1-2-5-12(11)20(26)31/h1-2,4-5,9-10,13,15-16,21,28-29H,3,6-8H2,(H2,22,23,24)/t13-,15-,16-,21-/m1/s1
SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CN5CCN(CC5)C6=CC=CC=N6)O
InChI: InChI=1S/C31H41N3O4/c1-20-16-22-23-8-10-31(38,26(37)19-33-12-14-34(15-13-33)27-6-4-5-11-32-27)30(23,3)18-25(36)28(22)29(2)9-7-21(35)17-24(20)29/h4-7,9,11,17,20,22-23,25,28,36,38H,8,10,12-16,18-19H2,1-3H3/t20-,22-,23-,25-,28+,29-,30-,31-/m0/s1
SMILES: C=CCO[C@@]12[C@H](CC(=NOCC3=CC=C(C=C3)[N+](=O)[O-])C4=C[C@@H]([C@H]([C@@H]([C@@H]41)C5=C(O2)C=CC(=C5)OCCSC6=CC=CC=C6)CCCCO)CCCCO)N(CC7=CC=C(C=C7)F)C(=O)CCC8CCCC8
InChI: InChI=1S/C57H68FN3O9S/c1-2-32-68-57-53(60(38-41-18-23-44(58)24-19-41)54(64)29-22-40-12-6-7-13-40)37-51(59-69-39-42-20-25-45(26-21-42)61(65)66)49-35-43(14-8-10-30-62)48(17-9-11-31-63)55(56(49)57)50-36-46(27-28-52(50)70-57)67-33-34-71-47-15-4-3-5-16-47/h2-5,15-16,18-21,23-28,35-36,40,43,48,53,55-56,62-63H,1,6-14,17,22,29-34,37-39H2/t43-,48+,53-,55+,56+,57+/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-/m0/s1
SMILES: C1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)C3=CC=C(C=C3)C(=O)OCC(=O)C4=CC(=C(C=C4)Cl)[N+](=O)[O-]
InChI: InChI=1S/C23H17ClN2O7/c24-18-10-7-14(11-19(18)26(31)32)20(27)12-33-23(30)13-5-8-15(9-6-13)25-21(28)16-3-1-2-4-17(16)22(25)29/h1-2,5-11,16-17H,3-4,12H2/t16-,17+
SMILES: CC1=C(C(=CC=C1)C)N2C(=NNC2=S)[C@@H]3C[C@H]4CC[C@H]3O4
InChI: InChI=1S/C16H19N3OS/c1-9-4-3-5-10(2)14(9)19-15(17-18-16(19)21)12-8-11-6-7-13(12)20-11/h3-5,11-13H,6-8H2,1-2H3,(H,18,21)/t11-,12-,13-/m1/s1
SMILES: COC1=C(C=C(C=C1)Br)[C@H]2[C@@H](C(=C)NC(=S)N2)C(=O)OCC=C
InChI: InChI=1S/C16H17BrN2O3S/c1-4-7-22-15(20)13-9(2)18-16(23)19-14(13)11-8-10(17)5-6-12(11)21-3/h4-6,8,13-14H,1-2,7H2,3H3,(H2,18,19,23)/t13-,14+/m1/s1
SMILES: C[C@]1([C@@](O[C@@H]([C@H](O1)/C=[N+](\C)/[O-])[C@@H](CC=C)O)(C)OC)OC
InChI: InChI=1S/C14H25NO6/c1-7-8-10(16)12-11(9-15(4)17)20-13(2,18-5)14(3,19-6)21-12/h7,9-12,16H,1,8H2,2-6H3/b15-9+/t10-,11-,12-,13+,14+/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=S)N/N=C(/C)\C2=CC3=C(C=C2)OCCO3
InChI: InChI=1S/C18H25N3O2S/c1-12-5-3-4-6-15(12)19-18(24)21-20-13(2)14-7-8-16-17(11-14)23-10-9-22-16/h7-8,11-12,15H,3-6,9-10H2,1-2H3,(H2,19,21,24)/b20-13-/t12-,15-/m1/s1
SMILES: CN([C@H](CC1=CC=CC=C1)C(=O)NCCO)C(=O)C2=C[C@@H]3[C@H]([C@@H](C2)O)OC(O3)(C4CC4)C5CC5
InChI: InChI=1S/C26H34N2O6/c1-28(20(24(31)27-11-12-29)13-16-5-3-2-4-6-16)25(32)17-14-21(30)23-22(15-17)33-26(34-23,18-7-8-18)19-9-10-19/h2-6,15,18-23,29-30H,7-14H2,1H3,(H,27,31)/t20-,21-,22-,23+/m1/s1
SMILES: CCCCCCCCCCCCCC(CC(=O)NCC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1C(CO)O)NC2=NC=NC3=C2NC=N3)O)O)O
InChI: InChI=1S/C30H51N7O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(39)14-21(41)31-15-22(42)36-23-25(43)26(44)30(45-27(23)20(40)16-38)37-29-24-28(33-17-32-24)34-18-35-29/h17-20,23,25-27,30,38-40,43-44H,2-16H2,1H3,(H,31,41)(H,36,42)(H2,32,33,34,35,37)/t19?,20?,23-,25-,26-,27+,30+/m1/s1
SMILES: C/C=C/[C@H]1[C@@H](COC(=O)N1S(=O)(=O)C2=CC=C(C=C2)C)CC3=CC=CC=C3
InChI: InChI=1S/C21H23NO4S/c1-3-7-20-18(14-17-8-5-4-6-9-17)15-26-21(23)22(20)27(24,25)19-12-10-16(2)11-13-19/h3-13,18,20H,14-15H2,1-2H3/b7-3+/t18-,20+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2OC(=O)C)OC(=O)C)O)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C26H36O18/c1-10(27)35-8-17-20(21(38-13(4)30)23(25(34)42-17)40-15(6)32)44-26-24(41-16(7)33)22(39-14(5)31)19(37-12(3)29)18(43-26)9-36-11(2)28/h17-26,34H,8-9H2,1-7H3/t17-,18-,19-,20-,21+,22+,23-,24-,25?,26-/m1/s1
SMILES: CCC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)C3[C@H]4[C@@H]3CS(=O)(=O)C4)F
InChI: InChI=1S/C18H21FN2O5S/c1-2-16(22)20-6-11-7-21(18(23)26-11)10-3-4-12(15(19)5-10)17-13-8-27(24,25)9-14(13)17/h3-5,11,13-14,17H,2,6-9H2,1H3,(H,20,22)/t11-,13-,14+,17?/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2[C@H]([C@H]2C=O)CN(C3=C(C(=CC(=C3)COCOCC4=CC=CC=C4)OCC5=CC=CC=C5)CC=O)C(=O)OCC=C
InChI: InChI=1S/C39H40N2O9S/c1-3-20-49-39(44)40(23-36-37(24-43)41(36)51(45,46)33-16-14-29(2)15-17-33)35-21-32(26-48-28-47-25-30-10-6-4-7-11-30)22-38(34(35)18-19-42)50-27-31-12-8-5-9-13-31/h3-17,19,21-22,24,36-37H,1,18,20,23,25-28H2,2H3/t36-,37+,41?/m0/s1
SMILES: COC1=CC=CC(=C1)CCN([C@@H]2C=C([C@H]3[C@@H]([C@H]2O)OC4=C3C=C(C=C4OC)C=O)C(=O)NCCO)C(=O)C5CCC5
InChI: InChI=1S/C31H36N2O8/c1-39-21-8-3-5-18(13-21)9-11-33(31(38)20-6-4-7-20)24-16-23(30(37)32-10-12-34)26-22-14-19(17-35)15-25(40-2)28(22)41-29(26)27(24)36/h3,5,8,13-17,20,24,26-27,29,34,36H,4,6-7,9-12H2,1-2H3,(H,32,37)/t24-,26+,27+,29+/m1/s1
SMILES: CCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)CO)O)OC(=O)C=C(C)C
InChI: InChI=1S/C29H50O13/c1-4-5-6-7-8-9-10-11-12-13-21(33)39-26-25(40-22(34)14-18(2)3)23(35)19(15-30)38-28(26)42-29(17-32)27(37)24(36)20(16-31)41-29/h14,19-20,23-28,30-32,35-37H,4-13,15-17H2,1-3H3/t19-,20-,23-,24-,25+,26-,27+,28-,29+/m1/s1
SMILES: C[C@@H]1[C@H](CC[C@@H](O1)N2C=CC(=NC2=O)NC(=O)C3=CC=C(C=C3)NC(=O)[C@](C)(CO)N)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C)N(C)C)O)O
InChI: InChI=1S/C29H42N6O9/c1-15-19(44-26-24(38)23(37)22(34(4)5)16(2)43-26)10-11-21(42-15)35-13-12-20(33-28(35)41)32-25(39)17-6-8-18(9-7-17)31-27(40)29(3,30)14-36/h6-9,12-13,15-16,19,21-24,26,36-38H,10-11,14,30H2,1-5H3,(H,31,40)(H,32,33,39,41)/t15-,16-,19+,21-,22-,23+,24-,26-,29+/m1/s1
SMILES: COC1=CC=C(C=C1)[C@H](C2=CC=CC=C2)NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-]
InChI: InChI=1S/C22H23NO4/c1-27-17-13-11-16(12-14-17)20(15-7-3-2-4-8-15)23-21(24)18-9-5-6-10-19(18)22(25)26/h2-8,11-14,18-20H,9-10H2,1H3,(H,23,24)(H,25,26)/p-1/t18-,19+,20+/m1/s1
SMILES: CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CC4=CC(=NO4)Cl)SC2)C(=O)O
InChI: InChI=1S/C15H14ClN7O5S2/c1-22-15(18-20-21-22)30-5-6-4-29-13-10(12(25)23(13)11(6)14(26)27)17-9(24)3-7-2-8(16)19-28-7/h2,10,13H,3-5H2,1H3,(H,17,24)(H,26,27)/t10-,13-/m1/s1
SMILES: CC1=CN(C(=O)N(C1=O)C(=O)C2=CC=CC=C2)[C@H]3C[C@@H]([C@H](O3)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)O[P+](=O)OC
InChI: InChI=1S/C39H38N2O10P/c1-26-24-40(38(44)41(36(26)42)37(43)27-11-7-5-8-12-27)35-23-33(51-52(45)48-4)34(50-35)25-49-39(28-13-9-6-10-14-28,29-15-19-31(46-2)20-16-29)30-17-21-32(47-3)22-18-30/h5-22,24,33-35H,23,25H2,1-4H3/q+1/t33-,34+,35+/m0/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@]4(CC(=C3)OC(=O)CC5=CC(=C(C=C5)O)OC)O)C)O)OC(=O)C)OC(=O)CC6=CC=CC=C6
InChI: InChI=1S/C38H42O11/c1-20-14-29-36(44,33(20)43)19-25(47-30(41)17-24-12-13-27(40)28(15-24)46-6)18-26-32-35(4,5)38(32,49-22(3)39)34(21(2)37(26,29)45)48-31(42)16-23-10-8-7-9-11-23/h7-15,18,21,26,29,32,34,40,44-45H,16-17,19H2,1-6H3/t21-,26+,29-,32-,34-,36-,37-,38-/m1/s1
SMILES: C[C@H]1CN(CC[C@@H]1O)CCN2CCC(CC2)NC(=O)C3=CC4=C(N3)C=CC=C4OCC5=COC6=C5C(=CC=C6)OC
InChI: InChI=1S/C32H40N4O5/c1-21-18-36(14-11-27(21)37)16-15-35-12-9-23(10-13-35)33-32(38)26-17-24-25(34-26)5-3-6-28(24)40-19-22-20-41-30-8-4-7-29(39-2)31(22)30/h3-8,17,20-21,23,27,34,37H,9-16,18-19H2,1-2H3,(H,33,38)/t21-,27-/m0/s1
SMILES: C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OCC3=CC=CC=C3)N)N)O[C@@H](O1)C4=CC=CC=C4
InChI: InChI=1S/C20H24N2O4/c21-16-17(22)20(23-11-13-7-3-1-4-8-13)25-15-12-24-19(26-18(15)16)14-9-5-2-6-10-14/h1-10,15-20H,11-12,21-22H2/t15-,16-,17-,18-,19-,20+/m1/s1
SMILES: CCN(CC)CCOC1=CC2=C(C=C1)[C@H]3CCC[C@H]([C@@H]3CC2)C4=CC=CC=C4
InChI: InChI=1S/C26H35NO/c1-3-27(4-2)17-18-28-22-14-16-24-21(19-22)13-15-26-23(11-8-12-25(24)26)20-9-6-5-7-10-20/h5-7,9-10,14,16,19,23,25-26H,3-4,8,11-13,15,17-18H2,1-2H3/t23-,25+,26-/m0/s1
SMILES: C[C@H]1CC2C3CC[C@@H]([C@]3(CCC2[C@@]4(C1=CC(=O)CC4)C)C)OC(=O)C5=C(C=CC(=C5)S(=O)(=O)N)OC
InChI: InChI=1S/C28H37NO6S/c1-16-13-19-21-6-8-25(35-26(31)20-15-18(36(29,32)33)5-7-24(20)34-4)28(21,3)12-10-22(19)27(2)11-9-17(30)14-23(16)27/h5,7,14-16,19,21-22,25H,6,8-13H2,1-4H3,(H2,29,32,33)/t16-,19?,21?,22?,25-,27+,28-/m0/s1
SMILES: CC1C/C(=C\C2=CC=C(C=C2)N3N=NC(=C3)CCCCO[C@H]4[C@@H]([C@H]([C@@H](C[C@@H]4N)N)O)O)/C(=O)/C(=C/C5=CC=C(C=C5)N6N=NC(=C6)CCCCO[C@H]7[C@@H]([C@H]([C@@H](C[C@@H]7N)N)O)O)/C1
InChI: InChI=1S/C45H62N10O7/c1-26-18-29(20-27-8-12-33(13-9-27)54-24-31(50-52-54)6-2-4-16-61-44-37(48)22-35(46)40(57)42(44)59)39(56)30(19-26)21-28-10-14-34(15-11-28)55-25-32(51-53-55)7-3-5-17-62-45-38(49)23-36(47)41(58)43(45)60/h8-15,20-21,24-26,35-38,40-45,57-60H,2-7,16-19,22-23,46-49H2,1H3/b29-20+,30-21+/t35-,36-,37+,38+,40+,41+,42-,43-,44-,45-/m1/s1
SMILES: COC1=C2C(=C3[C@@H](C[C@H](OC3=C1OC)C4=CC=CC=C4)O)O[C@]5([C@@]2(C6=C([C@@H](C[C@H](O6)C7=CC=CC=C7)O)C(=O)C5)OC)OC
InChI: InChI=1S/C34H34O10/c1-38-30-27-28(26-21(36)16-23(18-11-7-5-8-12-18)42-29(26)31(30)39-2)44-33(40-3)17-22(37)25-20(35)15-24(19-13-9-6-10-14-19)43-32(25)34(27,33)41-4/h5-14,20-21,23-24,35-36H,15-17H2,1-4H3/t20-,21-,23+,24+,33-,34-/m1/s1
SMILES: CC1(CCC/C(=C\C=C\2/[C@H]3[C@H]4C=CO[C@H]4O[C@H]3OC2=O)/C1)C
InChI: InChI=1S/C18H22O4/c1-18(2)8-3-4-11(10-18)5-6-12-14-13-7-9-20-16(13)22-17(14)21-15(12)19/h5-7,9,13-14,16-17H,3-4,8,10H2,1-2H3/b11-5+,12-6+/t13-,14+,16+,17-/m1/s1
SMILES: C[C@H]1[C@@H](SC(=O)N1C(=O)NC2CCCCC2)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15+/m0/s1
SMILES: C1[C@H]2[C@](C3=CC4=C(C=C3O1)OCO4)(C(=O)C5=C(O2)C=C6C(=C5)C=CO6)O
InChI: InChI=1S/C19H12O7/c20-18-10-3-9-1-2-22-12(9)5-13(10)26-17-7-23-14-6-16-15(24-8-25-16)4-11(14)19(17,18)21/h1-6,17,21H,7-8H2/t17-,19+/m0/s1
SMILES: CCSC1=NN=C(S1)NC(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C(=O)[O-])C=C3
InChI: InChI=1S/C13H15N3O3S2/c1-2-20-13-16-15-12(21-13)14-10(17)8-6-3-4-7(5-6)9(8)11(18)19/h3-4,6-9H,2,5H2,1H3,(H,18,19)(H,14,15,17)/p-1/t6-,7+,8-,9+/m1/s1
SMILES: C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/[C@H](CCC2=CC=C(C=C2)Br)O)C/C=C\CCCC(=O)O)O
InChI: InChI=1S/C23H31BrO5/c24-17-10-7-16(8-11-17)9-12-18(25)13-14-20-19(21(26)15-22(20)27)5-3-1-2-4-6-23(28)29/h1,3,7-8,10-11,13-14,18-22,25-27H,2,4-6,9,12,15H2,(H,28,29)/b3-1-,14-13+/t18-,19+,20+,21-,22+/m0/s1
SMILES: C[C@@H]1[C@H](C[C@@](O[C@@H]1CCCCOCC2=CC=CC=C2)(C=O)OC)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C25H42O5Si/c1-20-22(15-11-12-16-28-18-21-13-9-8-10-14-21)29-25(19-26,27-5)17-23(20)30-31(6,7)24(2,3)4/h8-10,13-14,19-20,22-23H,11-12,15-18H2,1-7H3/t20-,22+,23-,25+/m0/s1
SMILES: C[C@@]12CCC3[C@]4([C@@H]5[C@@H](O5)C(=O)C(C4CC(=O)[C@]3(C1=CC(=O)O[C@H]2C6=COC=C6)C)(C)C)C
InChI: InChI=1S/C26H30O6/c1-23(2)15-10-17(27)25(4)14(26(15,5)22-19(32-22)20(23)29)6-8-24(3)16(25)11-18(28)31-21(24)13-7-9-30-12-13/h7,9,11-12,14-15,19,21-22H,6,8,10H2,1-5H3/t14?,15?,19-,21-,22-,24+,25+,26+/m0/s1
SMILES: C1=C[C@H]([C@@H](O[C@@H]1CO)N2C=NC3=C(N=CN=C32)N)F
InChI: InChI=1S/C11H12FN5O2/c12-7-2-1-6(3-18)19-11(7)17-5-16-8-9(13)14-4-15-10(8)17/h1-2,4-7,11,18H,3H2,(H2,13,14,15)/t6-,7+,11+/m0/s1
SMILES: C1C=C2[C@@H](C[C@@H]3[C@H]([C@H]2C4=COC5=C(C4)C=C(C=C5)O)C(=O)N(C3=O)CC6=CC=CC=C6)[C@@H]7[C@H]1C(=O)N(C7=O)CC8=CC=CC=C8
InChI: InChI=1S/C37H32N2O6/c40-25-11-14-30-23(16-25)15-24(20-45-30)31-26-12-13-27-32(36(43)38(34(27)41)18-21-7-3-1-4-8-21)28(26)17-29-33(31)37(44)39(35(29)42)19-22-9-5-2-6-10-22/h1-12,14,16,20,27-29,31-33,40H,13,15,17-19H2/t27-,28+,29+,31-,32-,33+/m0/s1
SMILES: CCNC(=O)CCC/C=C\C[C@@H]1[C@H](C(CC1O)C=C)/C=C/[C@H](CCC2=CC(=C(S2)C)Br)O
InChI: InChI=1S/C26H38BrNO3S/c1-4-19-16-25(30)23(10-8-6-7-9-11-26(31)28-5-2)22(19)15-13-20(29)12-14-21-17-24(27)18(3)32-21/h4,6,8,13,15,17,19-20,22-23,25,29-30H,1,5,7,9-12,14,16H2,2-3H3,(H,28,31)/b8-6-,15-13+/t19?,20-,22-,23+,25?/m0/s1
SMILES: CCOC(=O)C1CSC(=N1)[C@H]2[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
InChI: InChI=1S/C32H29NO9S/c1-2-38-32(37)23-19-43-28(33-23)27-26(42-31(36)22-16-10-5-11-17-22)25(41-30(35)21-14-8-4-9-15-21)24(40-27)18-39-29(34)20-12-6-3-7-13-20/h3-17,23-27H,2,18-19H2,1H3/t23?,24-,25-,26-,27-/m1/s1
SMILES: C[C@]12[C@@H]3CCC([C@@H]1C(=O)CC(=O)[C@H]2C(=O)O3)(C)C
InChI: InChI=1S/C14H18O4/c1-13(2)5-4-9-14(3)10(12(17)18-9)7(15)6-8(16)11(13)14/h9-11H,4-6H2,1-3H3/t9-,10-,11-,14+/m0/s1
SMILES: C/C=C/[C@@H]([C@H](C)C(N1[C@@H]2C[C@H]3CC[C@@]2(C3(C)C)COC1=O)O)O
InChI: InChI=1S/C18H29NO4/c1-5-6-13(20)11(2)15(21)19-14-9-12-7-8-18(14,17(12,3)4)10-23-16(19)22/h5-6,11-15,20-21H,7-10H2,1-4H3/b6-5+/t11-,12+,13-,14+,15?,18+/m0/s1
SMILES: COC1=C(C=C(C=C1)CN2CCN(CC2)C[C@@H]3C[C@H]4C[C@@H]3C=C4)OC
InChI: InChI=1S/C21H30N2O2/c1-24-20-6-4-17(13-21(20)25-2)14-22-7-9-23(10-8-22)15-19-12-16-3-5-18(19)11-16/h3-6,13,16,18-19H,7-12,14-15H2,1-2H3/t16-,18+,19+/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=S)NNC(=S)NCCC2=CC=CC=C2
InChI: InChI=1S/C18H28N4S2/c1-13-7-6-10-16(14(13)2)20-18(24)22-21-17(23)19-12-11-15-8-4-3-5-9-15/h3-5,8-9,13-14,16H,6-7,10-12H2,1-2H3,(H2,19,21,23)(H2,20,22,24)/t13-,14+,16+/m0/s1
SMILES: CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](CCC(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)CC=O)C)\C)COC(=O)NCC3=CC=CC=C3
InChI: InChI=1S/C39H58N2O9/c1-8-34-31(24-47-39(46)40-23-29-12-10-9-11-13-29)20-25(2)14-16-33(43)27(4)21-30(18-19-42)37(26(3)15-17-35(44)49-34)50-38-36(45)32(41(6)7)22-28(5)48-38/h9-14,16,19-20,26-28,30-32,34,36-38,45H,8,15,17-18,21-24H2,1-7H3,(H,40,46)/b16-14+,25-20+/t26-,27+,28+,30-,31+,32-,34+,36+,37+,38-/m0/s1
SMILES: CC(=O)O[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OCC3=CC=CC=C3)COCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)COCC7=CC=CC=C7)OCC8=CC=CC=C8)OCC9=CC=CC=C9
InChI: InChI=1S/C63H66O12/c1-46(64)72-61-59(70-42-52-33-19-7-20-34-52)57(68-40-50-29-15-5-16-30-50)55(45-66-38-48-25-11-3-12-26-48)74-63(61)75-60-58(69-41-51-31-17-6-18-32-51)56(67-39-49-27-13-4-14-28-49)54(44-65-37-47-23-9-2-10-24-47)73-62(60)71-43-53-35-21-8-22-36-53/h2-36,54-63H,37-45H2,1H3/t54-,55-,56-,57-,58+,59+,60+,61+,62+,63-/m1/s1
SMILES: CC1=C2CC[C@H]3[C@H]([C@@H]2CC1=O)CC[C@H]4[C@@]3(CC[C@H](C4)O)C
InChI: InChI=1S/C19H28O2/c1-11-14-5-6-17-15(16(14)10-18(11)21)4-3-12-9-13(20)7-8-19(12,17)2/h12-13,15-17,20H,3-10H2,1-2H3/t12-,13-,15+,16-,17+,19+/m1/s1