EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1=C(C[C@@]([C@@H](C1)C2=CC=CC=C2)(CNC(=O)C(C)(C)N)C(=O)OC)C
InChI: InChI=1S/C21H30N2O3/c1-14-11-17(16-9-7-6-8-10-16)21(12-15(14)2,19(25)26-5)13-23-18(24)20(3,4)22/h6-10,17H,11-13,22H2,1-5H3,(H,23,24)/t17-,21-/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)OC(C)(C)C)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5
InChI: InChI=1S/C30H36O4/c1-29(2,3)34-28(32)26-15-14-25-24-12-10-20-18-21(33-27(31)19-8-6-5-7-9-19)11-13-22(20)23(24)16-17-30(25,26)4/h5-9,11,13,18,23-26H,10,12,14-17H2,1-4H3/t23-,24-,25+,26-,30+/m1/s1
SMILES: CC[C@H]1CN2CC[C@@]3([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)C4=CC=CC=C4NC3=O
InChI: InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22-/m0/s1
SMILES: CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3([C@@]2(O1)C(=O)CO)C)O)C.CC1(C2=CC=CC=C2C3=CC=CC=C31)C(=O)OC4C[C@@H]5[C@@H]6[C@@H](O6)[C@H](C4)[N+]5(C)C.[Br-]
InChI: InChI=1S/C25H34O6.C24H26NO3.BrH/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26;1-24(17-10-6-4-8-15(17)16-9-5-7-11-18(16)24)23(26)27-14-12-19-21-22(28-21)20(13-14)25(19,2)3;/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3;4-11,14,19-22H,12-13H2,1-3H3;1H/q;+1;/p-1/t16-,17-,18-,20+,21?,22+,23-,24-,25+;14?,19-,20+,21-,22+;/m0../s1
SMILES: CC\1([C@@H]2C=CC=C[C@@H]2[NH+](/C1=C/C=NC[C@@H](C3=CC=C(C=C3)[N+](=O)[O-])O)C)C
InChI: InChI=1S/C21H25N3O3/c1-21(2)17-6-4-5-7-18(17)23(3)20(21)12-13-22-14-19(25)15-8-10-16(11-9-15)24(26)27/h4-13,17-19,25H,14H2,1-3H3/p+1/b20-12+,22-13?/t17-,18+,19+/m1/s1
SMILES: C1CCC2(CC1)O[C@@H]3[C@H](O2)C(=O)C=C3COCC4=CC=CC=C4
InChI: InChI=1S/C19H22O4/c20-16-11-15(13-21-12-14-7-3-1-4-8-14)17-18(16)23-19(22-17)9-5-2-6-10-19/h1,3-4,7-8,11,17-18H,2,5-6,9-10,12-13H2/t17-,18+/m0/s1
SMILES: CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)C(CN3C[C@H]4CCS[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI: InChI=1S/C30H41N3O4S/c1-19-22(11-8-12-25(19)34)28(36)31-23(15-20-9-6-5-7-10-20)26(35)18-33-17-21-13-14-38-27(21)16-24(33)29(37)32-30(2,3)4/h5-12,21,23-24,26-27,34-35H,13-18H2,1-4H3,(H,31,36)(H,32,37)/t21-,23+,24+,26?,27+/m1/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@H]3[C@H]2C(=O)N(C3=O)C4=CC=CC=C4C5=CC=CC=C5
InChI: InChI=1S/C21H17NO2/c23-20-18-14-10-11-15(12-14)19(18)21(24)22(20)17-9-5-4-8-16(17)13-6-2-1-3-7-13/h1-11,14-15,18-19H,12H2/t14-,15+,18-,19-/m0/s1
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]4[C@H]([C@@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O
InChI: InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16-,19+,20+,21-,26+/m0/s1
SMILES: COC1=CC=C(C=C1)[C@@H]2OC[C@@H]3[C@@H](O2)[C@@H]([C@@H]([C@H](O3)OCC=C)OCC=C)OCC4=CC=CC=C4
InChI: InChI=1S/C27H32O7/c1-4-15-29-25-24(31-17-19-9-7-6-8-10-19)23-22(33-27(25)30-16-5-2)18-32-26(34-23)20-11-13-21(28-3)14-12-20/h4-14,22-27H,1-2,15-18H2,3H3/t22-,23-,24+,25+,26-,27+/m1/s1
SMILES: CCOP(=O)(NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@]([C@@H]([C@H](O3)CO)O)(C)O)OCC
InChI: InChI=1S/C15H24N5O7P/c1-4-25-28(24,26-5-2)19-12-10-13(17-7-16-12)20(8-18-10)14-15(3,23)11(22)9(6-21)27-14/h7-9,11,14,21-23H,4-6H2,1-3H3,(H,16,17,19,24)/t9-,11-,14-,15-/m1/s1
SMILES: CC[C@@]1(C=[N+](O[C@@H]([C@@H]1OC(=O)C)O[C@@H]2CCCC2(C3=CC=CC=C3)C4=CC=CC=C4)[O-])C5=CC(=C(C=C5)OC)OC
InChI: InChI=1S/C33H37NO7/c1-5-32(26-18-19-27(37-3)28(21-26)38-4)22-34(36)41-31(30(32)39-23(2)35)40-29-17-12-20-33(29,24-13-8-6-9-14-24)25-15-10-7-11-16-25/h6-11,13-16,18-19,21-22,29-31H,5,12,17,20H2,1-4H3/t29-,30+,31+,32-/m1/s1
SMILES: C1=CC(=C(C(=C1)Cl)CON2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]3C2=O)O4)F
InChI: InChI=1S/C15H11ClFNO4/c16-8-2-1-3-9(17)7(8)6-21-18-14(19)12-10-4-5-11(22-10)13(12)15(18)20/h1-5,10-13H,6H2/t10-,11+,12-,13+
SMILES: C1COC2=C(O1)C=CC(=C2)/C=N\NC(=O)[C@H]3C[C@@H]3C4=CC=CC=C4
InChI: InChI=1S/C19H18N2O3/c22-19(16-11-15(16)14-4-2-1-3-5-14)21-20-12-13-6-7-17-18(10-13)24-9-8-23-17/h1-7,10,12,15-16H,8-9,11H2,(H,21,22)/b20-12-/t15-,16+/m1/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=CC(=C3)C4=CC=CC(=C4)CNC(=O)NC5=CC=C(C=C5)OC6=CC=CC=C6)CN(C)[C@@H](C)[C@@H](C7=CC=CC=C7)O
InChI: InChI=1S/C49H51N3O6/c1-33-45(31-52(3)34(2)46(54)37-13-6-4-7-14-37)57-48(58-47(33)38-22-20-35(32-53)21-23-38)41-17-11-16-40(29-41)39-15-10-12-36(28-39)30-50-49(55)51-42-24-26-44(27-25-42)56-43-18-8-5-9-19-43/h4-29,33-34,45-48,53-54H,30-32H2,1-3H3,(H2,50,51,55)/t33-,34-,45+,46-,47+,48+/m0/s1
SMILES: C1C=C[C@H]2[C@H]1[C@H](NC3=C2C=C(C=C3F)Br)C4=CC=C(C=C4)OCC#N
InChI: InChI=1S/C20H16BrFN2O/c21-13-10-17-15-2-1-3-16(15)19(24-20(17)18(22)11-13)12-4-6-14(7-5-12)25-9-8-23/h1-2,4-7,10-11,15-16,19,24H,3,9H2/t15-,16-,19+/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=NC3=C2N=C(N=C3OCCC4=CC=C(C=C4)[N+](=O)[O-])NC(=O)NC5=CC6=C(C=C5)C7(C8=C(C=C(C=C8)O)OC9=C7C=CC(=C9)O)OC6=O)OC(=O)C
InChI: InChI=1S/C43H35N7O14/c1-21(51)60-19-35-34(61-22(2)52)18-36(63-35)49-20-44-37-38(49)46-41(47-39(37)59-14-13-23-3-6-25(7-4-23)50(57)58)48-42(56)45-24-5-10-29-28(15-24)40(55)64-43(29)30-11-8-26(53)16-32(30)62-33-17-27(54)9-12-31(33)43/h3-12,15-17,20,34-36,53-54H,13-14,18-19H2,1-2H3,(H2,45,46,47,48,56)/t34-,35+,36+/m0/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C3=CC=C(S3)Br)CO)O
InChI: InChI=1S/C13H13BrN2O5S/c14-10-2-1-9(22-10)6-4-16(13(20)15-12(6)19)11-3-7(18)8(5-17)21-11/h1-2,4,7-8,11,17-18H,3,5H2,(H,15,19,20)/t7-,8+,11+/m0/s1
SMILES: CC(C)(C)OC(=O)CC[C@@H]1[C@H](OS(=O)(=O)O1)CCC(=O)OC(C)(C)C
InChI: InChI=1S/C16H28O8S/c1-15(2,3)21-13(17)9-7-11-12(24-25(19,20)23-11)8-10-14(18)22-16(4,5)6/h11-12H,7-10H2,1-6H3/t11-,12-/m1/s1
SMILES: C1[C@@H]2[C@@H](C(=O)N(C2=O)C3=CC=CC=C3)[C@]4(N1CN(N=C4C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7
InChI: InChI=1S/C32H26N4O2/c37-30-27-21-34-22-35(25-17-9-3-10-18-25)33-29(23-13-5-1-6-14-23)32(34,24-15-7-2-8-16-24)28(27)31(38)36(30)26-19-11-4-12-20-26/h1-20,27-28H,21-22H2/t27-,28+,32-/m1/s1
SMILES: C1CSC2(S1)[C@@H]3[C@@H]4C[C@@H]5[C@H]3C(=O)[C@]67[C@@H]5[C@@H]4[C@]26[C@@H]8C=C[C@H]7[C@@H]9[C@H]8C(=O)OC9=O
InChI: InChI=1S/C21H18O4S2/c22-16-10-6-5-7-13(10)21(26-3-4-27-21)20-9-2-1-8(19(16,20)14(6)15(7)20)11-12(9)18(24)25-17(11)23/h1-2,6-15H,3-5H2/t6-,7+,8+,9-,10-,11-,12+,13-,14+,15-,19+,20+/m1/s1
SMILES: CC[C@]1(C(=O)N(C(=O)N1)CC(=O)N[C@H]2CCCC[C@@H]2C)C3=CC=CC=C3
InChI: InChI=1S/C20H27N3O3/c1-3-20(15-10-5-4-6-11-15)18(25)23(19(26)22-20)13-17(24)21-16-12-8-7-9-14(16)2/h4-6,10-11,14,16H,3,7-9,12-13H2,1-2H3,(H,21,24)(H,22,26)/t14-,16-,20+/m0/s1
SMILES: C[C@H]([C@@H]1[C@H](NC1=O)CC(=O)C(=P(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C37H48NO5PSi/c1-26(43-45(8,9)37(5,6)7)32-30(38-34(32)40)25-31(39)33(35(41)42-36(2,3)4)44(27-19-13-10-14-20-27,28-21-15-11-16-22-28)29-23-17-12-18-24-29/h10-24,26,30,32H,25H2,1-9H3,(H,38,40)/t26-,30-,32-/m1/s1
SMILES: CCC1=CC=C(C=C1)CC2=C(N(N=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)OC)O)O)O)C4CCCC4)C(F)(F)F
InChI: InChI=1S/C26H33F3N2O8/c1-3-14-8-10-15(11-9-14)12-17-22(26(27,28)29)31(16-6-4-5-7-16)30-23(17)39-24-21(34)20(33)19(32)18(38-24)13-37-25(35)36-2/h8-11,16,18-21,24,32-34H,3-7,12-13H2,1-2H3/t18-,19-,20+,21-,24+/m1/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)NC(=O)C4=CC=CC=C4)CSC5=NC=CC=N5
InChI: InChI=1S/C30H29N3O4S/c1-20-26(19-38-30-31-15-6-16-32-30)36-29(37-27(20)22-13-11-21(18-34)12-14-22)24-9-5-10-25(17-24)33-28(35)23-7-3-2-4-8-23/h2-17,20,26-27,29,34H,18-19H2,1H3,(H,33,35)/t20-,26+,27+,29+/m0/s1
SMILES: CCOC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)NC(=O)[C@H]2[N+]3=CC=CC=C3)C#N
InChI: InChI=1S/C19H17N3O3/c1-2-25-14-8-6-13(7-9-14)16-15(12-20)18(23)21-19(24)17(16)22-10-4-3-5-11-22/h3-11,15-17H,2H2,1H3/p+1/t15-,16-,17+/m1/s1
SMILES: CCCN1C=NC2=C(C1=O)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI: InChI=1S/C13H18N4O5/c1-2-3-16-5-15-11-8(12(16)21)14-6-17(11)13-10(20)9(19)7(4-18)22-13/h5-7,9-10,13,18-20H,2-4H2,1H3/t7-,9-,10-,13-/m1/s1
SMILES: CC1=CC=C(C=C1)[C@H]2[C@H]3[C@@H](C(=O)N(C3=O)C4=CC(=CC=C4)[N+](=O)[O-])C5(O2)C(=O)C6=CC=CC=C6C5=O
InChI: InChI=1S/C27H18N2O7/c1-14-9-11-15(12-10-14)22-20-21(27(36-22)23(30)18-7-2-3-8-19(18)24(27)31)26(33)28(25(20)32)16-5-4-6-17(13-16)29(34)35/h2-13,20-22H,1H3/t20-,21+,22+/m1/s1
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/O[C@@H]2CCCN(C2)C)/[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)O)(C)O
InChI: InChI=1S/C36H65N3O10/c1-13-27-36(8,44)31(42)22(4)28(37-49-25-15-14-16-39(11)19-25)20(2)18-35(7,45-12)32(23(5)29(40)24(6)33(43)47-27)48-34-30(41)26(38(9)10)17-21(3)46-34/h20-27,30-32,34,41-42,44H,13-19H2,1-12H3/b37-28+/t20-,21-,22+,23+,24-,25-,26+,27-,30-,31-,32-,34+,35-,36-/m1/s1
SMILES: C1C[C@H]([C@@]2(CC[C@H]1N2)C3=CC=CC=C3)NCC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F
InChI: InChI=1S/C22H22F6N2/c23-21(24,25)16-10-14(11-17(12-16)22(26,27)28)13-29-19-7-6-18-8-9-20(19,30-18)15-4-2-1-3-5-15/h1-5,10-12,18-19,29-30H,6-9,13H2/t18-,19+,20+/m0/s1
SMILES: CC(C)N(C[C@@H]1CNC[C@H]1CN(C2CC2)C(=O)CCC(=O)OC)C(=O)C3=CC(=C(C=C3)OC)OCCCOC
InChI: InChI=1S/C29H45N3O7/c1-20(2)31(29(35)21-7-10-25(37-4)26(15-21)39-14-6-13-36-3)18-22-16-30-17-23(22)19-32(24-8-9-24)27(33)11-12-28(34)38-5/h7,10,15,20,22-24,30H,6,8-9,11-14,16-19H2,1-5H3/t22-,23-/m0/s1
SMILES: CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C
InChI: InChI=1S/C36H48N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(39)13-18(2)30(38)41)12-11-24(46-4)35-21-14-20-23(45-3)15-34(43,26(21)27(20)40)36(44,32(35)37)29(47-5)28(33)35/h7-10,18,20-21,23-24,26-29,32,40,43-44H,6,11-17H2,1-5H3/t18-,20+,21+,23-,24-,26+,27-,28+,29-,32?,33-,34+,35-,36+/m0/s1
SMILES: C[C@@]12CCC3[C@@H](C1CC[C@H]2C(=O)COC(=O)CCC(=O)O)CCC4=CC(=O)CC[C@@]34C
InChI: InChI=1S/C25H34O6/c1-24-11-9-16(26)13-15(24)3-4-17-18-5-6-20(25(18,2)12-10-19(17)24)21(27)14-31-23(30)8-7-22(28)29/h13,17-20H,3-12,14H2,1-2H3,(H,28,29)/t17-,18?,19?,20+,24-,25-/m1/s1
SMILES: CCCCCCCCCC1C[C@@H]2CC[C@@H]3N2C(=N[C@@H]([C@@H]3C(=O)OC(C)CCCCC[C@@H]4C[C@@H]5CC[C@@H]6N5C(=N4)N[C@@H](C6)C)C)N1
InChI: InChI=1S/C37H64N6O2/c1-5-6-7-8-9-10-13-16-29-24-32-20-21-33-34(27(4)39-37(41-29)43(32)33)35(44)45-26(3)15-12-11-14-17-28-23-31-19-18-30-22-25(2)38-36(40-28)42(30)31/h25-34H,5-24H2,1-4H3,(H,38,40)(H,39,41)/t25-,26?,27-,28-,29?,30+,31+,32+,33+,34+/m1/s1
SMILES: C1[C@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@H]([C@H](OC4=C3C(=C(C(=C4)O)[C@@H]5[C@H]([C@H](OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O
InChI: InChI=1S/C45H38O18/c46-18-10-26(53)33-31(11-18)62-44(16-2-5-21(48)24(51)8-16)41(59)37(33)35-28(55)14-32-36(40(35)58)38(42(60)45(63-32)17-3-6-22(49)25(52)9-17)34-27(54)13-30-19(39(34)57)12-29(56)43(61-30)15-1-4-20(47)23(50)7-15/h1-11,13-14,29,37-38,41-60H,12H2/t29-,37-,38+,41-,42-,43-,44-,45-/m1/s1
SMILES: B(C1=CC(=CC=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@]5(C(=O)N(C(=O)[C@]5([C@H]4C=CC6=CC(=C(C=C6)O)OC)Cl)C7=CC=C(C=C7)F)Cl)(O)O
InChI: InChI=1S/C35H28BCl2FN2O8/c1-49-28-15-18(6-14-27(28)42)5-13-26-23-11-12-24-29(31(44)40(30(24)43)22-4-2-3-19(16-22)36(47)48)25(23)17-34(37)32(45)41(33(46)35(26,34)38)21-9-7-20(39)8-10-21/h2-11,13-16,24-26,29,42,47-48H,12,17H2,1H3/t24-,25+,26-,29-,34+,35-/m0/s1
SMILES: CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@H]3CC2)(C)CN=C=S)C
InChI: InChI=1S/C21H29NS/c1-15(2)16-6-8-18-17(12-16)7-9-19-20(3,13-22-14-23)10-5-11-21(18,19)4/h6,8,12,15,19H,5,7,9-11,13H2,1-4H3/t19-,20+,21-/m1/s1
SMILES: CC(=O)C1=CC=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@H]5C(=O)N(C(=O)[C@]5([C@H]4C6=CC(=C(C(=C6)Br)O)OC)C7=CC=CC=C7)C8=CC(=CC=C8)Cl
InChI: InChI=1S/C41H32BrClN2O7/c1-21(46)22-11-13-26(14-12-22)44-37(48)29-16-15-28-30(34(29)39(44)50)20-31-38(49)45(27-10-6-9-25(43)19-27)40(51)41(31,24-7-4-3-5-8-24)35(28)23-17-32(42)36(47)33(18-23)52-2/h3-15,17-19,29-31,34-35,47H,16,20H2,1-2H3/t29-,30+,31-,34-,35-,41+/m0/s1
SMILES: CCOC(=O)CNC(=O)NC1=CC=C(C=C1)[C@@H]2O[C@@H]([C@@H]([C@@H](O2)C3=CC=C(C=C3)CO)C)CN4CC[C@@H](C4)O
InChI: InChI=1S/C28H37N3O7/c1-3-36-25(34)14-29-28(35)30-22-10-8-21(9-11-22)27-37-24(16-31-13-12-23(33)15-31)18(2)26(38-27)20-6-4-19(17-32)5-7-20/h4-11,18,23-24,26-27,32-33H,3,12-17H2,1-2H3,(H2,29,30,35)/t18-,23-,24+,26+,27+/m0/s1
SMILES: CC1=C(C2=C([C@@H](N3[C@@H](C2)[C@H]4C5=C(C[C@@H]([C@@H]3C#N)N4C)C(=C(C(=C5O)OC)C)OC)CNC(=O)C6=NC7=CC=CC=C7N=C6)C(=C1OC)O)OC
InChI: InChI=1S/C37H40N6O7/c1-17-33(47-4)19-13-25-30-29-20(34(48-5)18(2)36(50-7)32(29)45)12-24(42(30)3)26(14-38)43(25)27(28(19)31(44)35(17)49-6)16-40-37(46)23-15-39-21-10-8-9-11-22(21)41-23/h8-11,15,24-27,30,44-45H,12-13,16H2,1-7H3,(H,40,46)/t24-,25-,26-,27-,30-/m0/s1
SMILES: CC1=CC[C@@H]2[C@@H](C1)C(=O)N(C2=O)C3=CC=C(C=C3)C(=O)NC4=C(C(=CC=C4)Cl)Cl
InChI: InChI=1S/C22H18Cl2N2O3/c1-12-5-10-15-16(11-12)22(29)26(21(15)28)14-8-6-13(7-9-14)20(27)25-18-4-2-3-17(23)19(18)24/h2-9,15-16H,10-11H2,1H3,(H,25,27)/t15-,16-/m1/s1
SMILES: CC([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)N
InChI: InChI=1S/C21H33NO/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19H,4-11,22H2,1-3H3/t13?,16-,17+,18-,19-,20-,21+/m0/s1
SMILES: C1[C@@H]2[C@@H]3[C@H]4[C@H]1[C@H]5O[C@@H]4C6=CC=CC=C6[C@@H]3O[C@@H]2O5
InChI: InChI=1S/C15H14O3/c1-2-4-7-6(3-1)12-10-8-5-9-11(10)13(7)17-15(9)18-14(8)16-12/h1-4,8-15H,5H2/t8-,9+,10-,11-,12+,13-,14-,15+/m1/s1
SMILES: CNC(=O)N[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)CO)O)O)O
InChI: InChI=1S/C8H16N2O6/c1-9-8(15)10-7-6(14)5(13)4(12)3(2-11)16-7/h3-7,11-14H,2H2,1H3,(H2,9,10,15)/t3-,4+,5+,6-,7-/m0/s1
SMILES: CC1=C([C@]2([C@H](CCC([C@@H]2[C@@H]3[C@H]1OC(O3)(C)C)(C)C)O)C)CS(=O)(=O)C4=CC=CC=C4
InChI: InChI=1S/C24H34O5S/c1-15-17(14-30(26,27)16-10-8-7-9-11-16)24(6)18(25)12-13-22(2,3)21(24)20-19(15)28-23(4,5)29-20/h7-11,18-21,25H,12-14H2,1-6H3/t18-,19-,20-,21-,24-/m0/s1
SMILES: CC(=O)C1=CCC2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3/t15-,16-,18?,19-,20-,21+/m0/s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)O[C@@H]3[C@@H]([C@@H]([C@H]([C@@H]([C@H]3O)OC(=O)C4=CC=CC=C4)O)O)O
InChI: InChI=1S/C29H34O7Si/c1-29(2,3)37(20-15-9-5-10-16-20,21-17-11-6-12-18-21)36-27-24(32)22(30)23(31)26(25(27)33)35-28(34)19-13-7-4-8-14-19/h4-18,22-27,30-33H,1-3H3/t22-,23-,24-,25-,26+,27-/m1/s1
SMILES: CC(=O)N(CC(=O)NCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)C2=CC=CC=C2
InChI: InChI=1S/C18H26N2O20S4/c1-11(21)20(12-5-3-2-4-6-12)9-14(22)19-7-8-35-18-17(40-44(32,33)34)16(39-43(29,30)31)15(38-42(26,27)28)13(37-18)10-36-41(23,24)25/h2-6,13,15-18H,7-10H2,1H3,(H,19,22)(H,23,24,25)(H,26,27,28)(H,29,30,31)(H,32,33,34)/t13-,15-,16+,17+,18+/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)OC(O3)(C6=CC=CC=C6)C7=CC=CC=C7
InChI: InChI=1S/C36H33F3N2O9/c37-35(38,39)21-46-27(43)16-15-22-9-7-8-10-23(22)20-41-30-32(44)47-26-19-34(30,33(45)40-17-18-42)31(50-41)29-28(26)48-36(49-29,24-11-3-1-4-12-24)25-13-5-2-6-14-25/h1-16,26,28-31,42H,17-21H2,(H,40,45)/t26-,28+,29+,30+,31-,34+/m1/s1
SMILES: CC1=C(C=CC(=C1)OCC(=O)NN2C(=O)[C@@H]3[C@H]4CC[C@@H]([C@@H]3C2=O)C4=C(C)C)Cl
InChI: InChI=1S/C21H23ClN2O4/c1-10(2)17-13-5-6-14(17)19-18(13)20(26)24(21(19)27)23-16(25)9-28-12-4-7-15(22)11(3)8-12/h4,7-8,13-14,18-19H,5-6,9H2,1-3H3,(H,23,25)/t13-,14+,18+,19-
SMILES: C1=CC=C(C=C1)C(=O)C2=CN3[C@@H]([C@@H]4N2C5=CC=CC=C5S4)[C@@](SC6=CC=CC=C63)(C7=CC=CC=C7)O
InChI: InChI=1S/C30H22N2O2S2/c33-27(20-11-3-1-4-12-20)24-19-31-22-15-7-10-18-26(22)36-30(34,21-13-5-2-6-14-21)28(31)29-32(24)23-16-8-9-17-25(23)35-29/h1-19,28-29,34H/t28-,29+,30-/m0/s1
SMILES: COC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)OCC2=CC=CC=C2
InChI: InChI=1S/C15H21NO7/c1-21-14-11(13(19)12(18)10(7-17)23-14)16-15(20)22-8-9-5-3-2-4-6-9/h2-6,10-14,17-19H,7-8H2,1H3,(H,16,20)/t10-,11-,12-,13-,14?/m1/s1
SMILES: C1CC[C@H]([C@@H](C1)NS(=O)(=O)C2=CC=CC=C2)SC3=NN=CN3N
InChI: InChI=1S/C14H19N5O2S2/c15-19-10-16-17-14(19)22-13-9-5-4-8-12(13)18-23(20,21)11-6-2-1-3-7-11/h1-3,6-7,10,12-13,18H,4-5,8-9,15H2/t12-,13-/m1/s1
SMILES: C1C=CC[C@H]2[C@H]1C(=O)N(C2=O)CC(=O)OCC(=O)NCCC3=CC=CC=C3F
InChI: InChI=1S/C20H21FN2O5/c21-16-8-4-1-5-13(16)9-10-22-17(24)12-28-18(25)11-23-19(26)14-6-2-3-7-15(14)20(23)27/h1-5,8,14-15H,6-7,9-12H2,(H,22,24)/t14-,15-/m0/s1
SMILES: COC1=CC(=C(C=C1)OC)[C@@H]2[C@H]3CC=C[C@@H]3C4=C(N2)C=CC(=C4)I
InChI: InChI=1S/C20H20INO2/c1-23-13-7-9-19(24-2)17(11-13)20-15-5-3-4-14(15)16-10-12(21)6-8-18(16)22-20/h3-4,6-11,14-15,20,22H,5H2,1-2H3/t14-,15-,20-/m0/s1
SMILES: C[C@@H]1CC[C@@]1(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)N
InChI: InChI=1S/C22H42N8O6/c1-12-8-9-22(12,20(36)29-15(19(34)35)7-5-11-27-21(25)26)30-17(32)14(6-3-4-10-23)28-18(33)16(24)13(2)31/h12-16,31H,3-11,23-24H2,1-2H3,(H,28,33)(H,29,36)(H,30,32)(H,34,35)(H4,25,26,27)/t12-,13-,14+,15+,16+,22-/m1/s1
SMILES: CC1=CC2=C(C(=C1)Cl)NC(=O)[C@]23[C@H]4[C@@H]([C@@H]([NH2+]3)CCC(=O)[O-])C(=O)N(C4=O)CC5=CC=CC=C5
InChI: InChI=1S/C24H22ClN3O5/c1-12-9-14-20(15(25)10-12)26-23(33)24(14)19-18(16(27-24)7-8-17(29)30)21(31)28(22(19)32)11-13-5-3-2-4-6-13/h2-6,9-10,16,18-19,27H,7-8,11H2,1H3,(H,26,33)(H,29,30)/t16-,18+,19-,24+/m0/s1
SMILES: C[C@]12CC=C3[C@H]([C@@H]1CC[C@@]24CCCS4=O)CC[C@@]56[C@@]3(O5)CCC7(C6)OCCO7
InChI: InChI=1S/C23H32O4S/c1-19-7-4-18-16(17(19)5-9-21(19)6-2-14-28(21)24)3-8-20-15-22(25-12-13-26-22)10-11-23(18,20)27-20/h4,16-17H,2-3,5-15H2,1H3/t16-,17-,19-,20+,21-,23+,28?/m0/s1
SMILES: CC1(OC[C@@H](O1)[C@@H]2/C(=C\[N+](=O)[O-])/[C@@H]3[C@H](O2)OC(O3)(C)C)C
InChI: InChI=1S/C13H19NO7/c1-12(2)17-6-8(19-12)9-7(5-14(15)16)10-11(18-9)21-13(3,4)20-10/h5,8-11H,6H2,1-4H3/b7-5+/t8-,9+,10-,11-/m1/s1
SMILES: CCO[C@@H]1[C@@H]([C@@H](C=C(O1)C(=O)NCCCN2CCCC2=O)C3=COC4=CC=CC=C43)CCCO
InChI: InChI=1S/C26H34N2O6/c1-2-32-26-19(9-6-15-29)20(21-17-33-22-10-4-3-8-18(21)22)16-23(34-26)25(31)27-12-7-14-28-13-5-11-24(28)30/h3-4,8,10,16-17,19-20,26,29H,2,5-7,9,11-15H2,1H3,(H,27,31)/t19-,20-,26+/m1/s1
SMILES: C1C=C[C@H]2[C@H]1[C@H](NC3=C2C=C(C=C3C(=O)C4=CC=CC=C4)Cl)C5=CC=CC=C5F
InChI: InChI=1S/C25H19ClFNO/c26-16-13-20-17-10-6-11-18(17)23(19-9-4-5-12-22(19)27)28-24(20)21(14-16)25(29)15-7-2-1-3-8-15/h1-10,12-14,17-18,23,28H,11H2/t17-,18-,23-/m0/s1
SMILES: CCOC(=O)CC(=O)O[C@@H]1C[C@H]2CC[C@@]1(C2(C)C)CS(=O)(=O)N(C(C)C)C(C)C
InChI: InChI=1S/C21H37NO6S/c1-8-27-18(23)12-19(24)28-17-11-16-9-10-21(17,20(16,6)7)13-29(25,26)22(14(2)3)15(4)5/h14-17H,8-13H2,1-7H3/t16-,17-,21-/m1/s1
SMILES: CCC1=CC=C(C=C1)[C@@H]2[C@H](C(=C)NC(=O)N2)C(=O)NC3=CC=CC(=C3)C(F)(F)F
InChI: InChI=1S/C21H20F3N3O2/c1-3-13-7-9-14(10-8-13)18-17(12(2)25-20(29)27-18)19(28)26-16-6-4-5-15(11-16)21(22,23)24/h4-11,17-18H,2-3H2,1H3,(H,26,28)(H2,25,27,29)/t17-,18+/m0/s1
SMILES: CCN1CC2(CC[C@@H]([C@@]34C2[C@@H](C5(C31)[C@]6(C[C@@H]([C@H]7C[C@@]4(C6[C@H]7O)O)OC)OCO5)O)OC)C
InChI: InChI=1S/C24H37NO7/c1-5-25-10-20(2)7-6-14(30-4)23-17(20)18(27)24(19(23)25)22(31-11-32-24)9-13(29-3)12-8-21(23,28)16(22)15(12)26/h12-19,26-28H,5-11H2,1-4H3/t12-,13+,14+,15+,16?,17?,18+,19?,20?,21+,22-,23-,24?/m1/s1
SMILES: C1C=C(C[C@@H]2[C@H]1C(=O)N(C2=O)CCC(=O)NC3=CC(=C(C=C3)Cl)Cl)Cl
InChI: InChI=1S/C17H15Cl3N2O3/c18-9-1-3-11-12(7-9)17(25)22(16(11)24)6-5-15(23)21-10-2-4-13(19)14(20)8-10/h1-2,4,8,11-12H,3,5-7H2,(H,21,23)/t11-,12+/m0/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)NC(=O)[C@@H]4CCCN4C(=O)C(F)(F)F)CN(C)CC5=CC=CC=C5
InChI: InChI=1S/C34H38F3N3O5/c1-22-29(20-39(2)19-23-8-4-3-5-9-23)44-32(45-30(22)25-15-13-24(21-41)14-16-25)26-10-6-11-27(18-26)38-31(42)28-12-7-17-40(28)33(43)34(35,36)37/h3-6,8-11,13-16,18,22,28-30,32,41H,7,12,17,19-21H2,1-2H3,(H,38,42)/t22-,28+,29+,30+,32+/m1/s1
SMILES: COC1=CC(=C(C=C1)OC)C=CC2=CC=C(C=C2)N3C(=O)[C@H]4CC=C5[C@H]([C@H]4C3=O)C[C@]6(C(=O)N(C(=O)[C@]6([C@H]5C7=CC=CC=C7OCCO)Cl)C8=CC=C(C=C8)F)Cl
InChI: InChI=1S/C44H37Cl2FN2O8/c1-55-30-17-20-35(56-2)26(23-30)10-7-25-8-13-28(14-9-25)48-39(51)33-19-18-31-34(37(33)40(48)52)24-43(45)41(53)49(29-15-11-27(47)12-16-29)42(54)44(43,46)38(31)32-5-3-4-6-36(32)57-22-21-50/h3-18,20,23,33-34,37-38,50H,19,21-22,24H2,1-2H3/t33-,34+,37-,38+,43+,44-/m0/s1
SMILES: CC1=C(C(=CC=C1)C)NC(=O)CN(C)C(=O)CN2CCC[C@@H]3[C@@H]2CCCC3
InChI: InChI=1S/C22H33N3O2/c1-16-8-6-9-17(2)22(16)23-20(26)14-24(3)21(27)15-25-13-7-11-18-10-4-5-12-19(18)25/h6,8-9,18-19H,4-5,7,10-15H2,1-3H3,(H,23,26)/t18-,19+/m1/s1
SMILES: CC1(O[C@@H]2[C@@H]3[C@H](OC([C@@H]2O1)COCC(CN4CCCC4)O)OC(O3)(C)C)C
InChI: InChI=1S/C19H33NO7/c1-18(2)24-14-13(11-22-10-12(21)9-20-7-5-6-8-20)23-17-16(15(14)25-18)26-19(3,4)27-17/h12-17,21H,5-11H2,1-4H3/t12?,13?,14-,15-,16+,17+/m0/s1
SMILES: CC1(O[C@H]2[C@@H](O1)[C@@H](O[C@@H]2C(=O)NCC(F)(F)F)N3C=NC4=C(N=CN=C43)N)C
InChI: InChI=1S/C15H17F3N6O4/c1-14(2)27-7-8(12(25)20-3-15(16,17)18)26-13(9(7)28-14)24-5-23-6-10(19)21-4-22-11(6)24/h4-5,7-9,13H,3H2,1-2H3,(H,20,25)(H2,19,21,22)/t7-,8+,9-,13-/m1/s1
SMILES: CC(=O)[C@H]1CCC2[C@@]1(CCC3C2CC[C@H]4[C@@]3(CC[C@@](C4)(C#CC5=CC=C(C=C5)C(=O)C)O)C)C
InChI: InChI=1S/C31H40O3/c1-20(32)23-7-5-22(6-8-23)13-16-31(34)18-17-29(3)24(19-31)9-10-25-27-12-11-26(21(2)33)30(27,4)15-14-28(25)29/h5-8,24-28,34H,9-12,14-15,17-19H2,1-4H3/t24-,25?,26-,27?,28?,29+,30-,31-/m1/s1
SMILES: CC1=C(SC2=C1C=C(C=C2)Cl)C3=NN(C(=C3)N4C(=O)[C@@H]5C[C@H]6[C@@H]7[C@H](CC=C6[C@@H]([C@@]5(C4=O)C)C8=COC9=C(C8)C=C(C=C9)O)C(=O)N(C7=O)C1CCCCC1)C
InChI: InChI=1S/C43H41ClN4O6S/c1-21-29-17-24(44)9-14-34(29)55-38(21)32-19-35(46(3)45-32)48-40(51)31-18-30-27(11-12-28-36(30)41(52)47(39(28)50)25-7-5-4-6-8-25)37(43(31,2)42(48)53)23-15-22-16-26(49)10-13-33(22)54-20-23/h9-11,13-14,16-17,19-20,25,28,30-31,36-37,49H,4-8,12,15,18H2,1-3H3/t28-,30+,31-,36-,37-,43+/m0/s1
SMILES: CC1=CC=C(C=C1)[C@@H](C2=CC=CS2)NCC(=O)N[C@@H]3CS(=O)(=O)C[C@@H]3Cl
InChI: InChI=1S/C18H21ClN2O3S2/c1-12-4-6-13(7-5-12)18(16-3-2-8-25-16)20-9-17(22)21-15-11-26(23,24)10-14(15)19/h2-8,14-15,18,20H,9-11H2,1H3,(H,21,22)/t14-,15+,18-/m0/s1
SMILES: COC1=NC2=C(C(=CN=C2C=C1)F)CCN3C[C@@H]([C@@](C3)(OC)F)CNCC4=NC5=C(C=C4)OCC(=O)N5
InChI: InChI=1S/C25H28F2N6O4/c1-35-22-6-4-19-23(32-22)17(18(26)11-29-19)7-8-33-12-15(25(27,14-33)36-2)9-28-10-16-3-5-20-24(30-16)31-21(34)13-37-20/h3-6,11,15,28H,7-10,12-14H2,1-2H3,(H,30,31,34)/t15-,25+/m0/s1
SMILES: COC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CSC(=N3)N)SC1)C(=O)O
InChI: InChI=1S/C13H14N4O5S2/c1-22-6-4-23-11-8(10(19)17(11)9(6)12(20)21)16-7(18)2-5-3-24-13(14)15-5/h3,8,11H,2,4H2,1H3,(H2,14,15)(H,16,18)(H,20,21)/t8-,11-/m1/s1
SMILES: CC1=CC=CC=C1N2C(=O)[C@H]3[C@H](N(O[C@@H]3C2=O)C4=CC=CC=C4)C5=CC=CO5
InChI: InChI=1S/C22H18N2O4/c1-14-8-5-6-11-16(14)23-21(25)18-19(17-12-7-13-27-17)24(28-20(18)22(23)26)15-9-3-2-4-10-15/h2-13,18-20H,1H3/t18-,19+,20-/m0/s1
SMILES: CCOC1=CC=C(C=C1)C(=O)CN2C(=O)C(=O)N(C2=O)[C@@H]3CCCC[C@H]3C
InChI: InChI=1S/C20H24N2O5/c1-3-27-15-10-8-14(9-11-15)17(23)12-21-18(24)19(25)22(20(21)26)16-7-5-4-6-13(16)2/h8-11,13,16H,3-7,12H2,1-2H3/t13-,16-/m1/s1
SMILES: CC(C)(C)OC(=O)[C@@H]1CCC[N@@+]1(C)CC2=CC=C(C=C2)F.[I-]
InChI: InChI=1S/C17H25FNO2.HI/c1-17(2,3)21-16(20)15-6-5-11-19(15,4)12-13-7-9-14(18)10-8-13;/h7-10,15H,5-6,11-12H2,1-4H3;1H/q+1;/p-1/t15-,19-;/m0./s1
SMILES: COCCOC(=O)N1C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)OC)[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)N9CCN(CC9)CC1=CC2=C(C=C1)OCO2
InChI: InChI=1S/C60H56N4O12/c1-70-33-34-73-59(69)63-47-25-21-40(18-17-39-19-23-44(71-2)24-20-39)35-46(47)60(58(63)68)51(56(66)62-29-27-61(28-30-62)37-41-22-26-49-50(36-41)75-38-74-49)53-57(67)76-54(43-13-7-4-8-14-43)52(42-11-5-3-6-12-42)64(53)55(60)45-15-9-10-16-48(45)72-32-31-65/h3-16,19-26,35-36,51-55,65H,27-34,37-38H2,1-2H3/t51-,52-,53-,54+,55+,60-/m0/s1
SMILES: COC1=CC=C(C=C1)N2C(=O)[C@H]3[C@H](C2=O)N(N=N3)CC(=O)NC4=CC(=CC=C4)F
InChI: InChI=1S/C19H16FN5O4/c1-29-14-7-5-13(6-8-14)25-18(27)16-17(19(25)28)24(23-22-16)10-15(26)21-12-4-2-3-11(20)9-12/h2-9,16-17H,10H2,1H3,(H,21,26)/t16-,17-/m1/s1
SMILES: C1=CC=C2C(=C1)C=C[C@@H]3N2[C@H]([C@H](C3(C#N)C#N)C4=CC=C(C=C4)Cl)C(=O)C5=CC=CS5
InChI: InChI=1S/C25H16ClN3OS/c26-18-10-7-17(8-11-18)22-23(24(30)20-6-3-13-31-20)29-19-5-2-1-4-16(19)9-12-21(29)25(22,14-27)15-28/h1-13,21-23H/t21-,22+,23+/m0/s1
SMILES: CC1(O[C@H]2[C@H](O[C@@H]([C@H]2O1)N[C@@H]3[C@@H]4[C@H]([C@@H](O3)CO)OC(O4)(C)C)CO)C
InChI: InChI=1S/C16H27NO8/c1-15(2)22-9-7(5-18)20-13(11(9)24-15)17-14-12-10(8(6-19)21-14)23-16(3,4)25-12/h7-14,17-19H,5-6H2,1-4H3/t7-,8+,9-,10-,11-,12-,13-,14-/m0/s1