EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC[C@]12CN3CCC4=C([C@@](CC(C3)[C@H]1O2)(C5=C(C=C6C(=C5)[C@@]78CCN9C7C(C=CC9)([C@@H]([C@]([C@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41
InChI: InChI=1S/C46H56N4O9/c1-8-42-16-12-18-50-20-17-44(37(42)50)30-21-31(34(55-5)22-33(30)48(4)38(44)46(54,41(53)57-7)39(42)58-26(3)51)45(40(52)56-6)23-27-24-49(25-43(9-2)36(27)59-43)19-15-29-28-13-10-11-14-32(28)47-35(29)45/h10-14,16,21-22,27,36-39,47,54H,8-9,15,17-20,23-25H2,1-7H3/t27?,36-,37?,38+,39+,42?,43+,44+,45-,46-/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]5[C@H]([C@H]4C6=CC(=C(C(=C6)I)O)OC)C(=O)N(C5=O)C7=CC=C(C=C7)C(=O)C
InChI: InChI=1S/C37H31IN2O8/c1-17(41)19-4-8-22(9-5-19)39-34(44)25-13-12-24-26(31(25)36(39)46)16-27-32(30(24)21-14-28(38)33(43)29(15-21)48-3)37(47)40(35(27)45)23-10-6-20(7-11-23)18(2)42/h4-12,14-15,25-27,30-32,43H,13,16H2,1-3H3/t25-,26+,27+,30-,31-,32+/m0/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@@H]3[C@H]2C(=O)N(C3=O)CCC(=O)NC4=CC=CC=C4
InChI: InChI=1S/C18H18N2O3/c21-14(19-13-4-2-1-3-5-13)8-9-20-17(22)15-11-6-7-12(10-11)16(15)18(20)23/h1-7,11-12,15-16H,8-10H2,(H,19,21)/t11-,12+,15-,16+
SMILES: C1[C@H]2[C@H]([C@@H]([C@@H](C1=O)O2)C(Cl)(Cl)Cl)Br
InChI: InChI=1S/C7H6BrCl3O2/c8-5-3-1-2(12)6(13-3)4(5)7(9,10)11/h3-6H,1H2/t3-,4-,5+,6+/m0/s1
SMILES: COC1=CC(=CC(=C1OC)OC)C(=O)O[C@@H]2CC3=CC=CC=C3O[C@@H]2C4=CC(=C(C(=C4)O)O)O
InChI: InChI=1S/C25H24O9/c1-30-19-11-15(12-20(31-2)24(19)32-3)25(29)34-21-10-13-6-4-5-7-18(13)33-23(21)14-8-16(26)22(28)17(27)9-14/h4-9,11-12,21,23,26-28H,10H2,1-3H3/t21-,23-/m1/s1
SMILES: COC1=CC=C(C=C1)N2C(=O)[C@@H]3[C@H]4CCCN4[C@@H]([C@@H]3C2=O)C(=O)C5=CC=CC=C5
InChI: InChI=1S/C23H22N2O4/c1-29-16-11-9-15(10-12-16)25-22(27)18-17-8-5-13-24(17)20(19(18)23(25)28)21(26)14-6-3-2-4-7-14/h2-4,6-7,9-12,17-20H,5,8,13H2,1H3/t17-,18-,19-,20+/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)C6=CC=C(C=C6)[N+](=O)[O-])Cl)O
InChI: InChI=1S/C29H20BrClN2O8/c1-41-22-9-12(8-20(31)27(22)36)23-15-6-7-16-24(17(15)10-18-25(23)21(34)11-19(30)26(18)35)29(38)32(28(16)37)13-2-4-14(5-3-13)33(39)40/h2-6,8-9,11,16-17,23-24,36H,7,10H2,1H3/t16-,17+,23-,24-/m0/s1
SMILES: CCCCC(C(=O)C(=O)NCC=C)NC(=O)C1[C@@H]2[C@@H](C2(C)C)CN1C(=O)[C@H](C3CCCCC3)NC(=O)N[C@H](CN4CCCS4(=O)=O)C(C)(C)C
InChI: InChI=1S/C36H60N6O7S/c1-8-10-17-25(30(43)32(45)37-18-9-2)38-31(44)29-27-24(36(27,6)7)21-42(29)33(46)28(23-15-12-11-13-16-23)40-34(47)39-26(35(3,4)5)22-41-19-14-20-50(41,48)49/h9,23-29H,2,8,10-22H2,1,3-7H3,(H,37,45)(H,38,44)(H2,39,40,47)/t24-,25?,26+,27-,28-,29?/m0/s1
SMILES: CCC1=C2C(=CC=C1)C(=CN2)C(=O)[C@H](C3=CC=CC=C3)OC(=O)[C@H]4C[C@@H]4C
InChI: InChI=1S/C23H23NO3/c1-3-15-10-7-11-17-19(13-24-20(15)17)21(25)22(16-8-5-4-6-9-16)27-23(26)18-12-14(18)2/h4-11,13-14,18,22,24H,3,12H2,1-2H3/t14-,18-,22-/m0/s1
SMILES: CCCCCCCCN(CCCCCCCC)S(=O)(=O)[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O
InChI: InChI=1S/C21H43NO6S/c1-3-5-7-9-11-13-15-22(16-14-12-10-8-6-4-2)29(26,27)21-20(25)19(24)18(17-23)28-21/h18-21,23-25H,3-17H2,1-2H3/t18-,19-,20+,21-/m0/s1
SMILES: CC1(O[C@@H]([C@H](O1)C(=O)C2=CC=CC=C2)C3=CC=C(C=C3)Cl)C
InChI: InChI=1S/C18H17ClO3/c1-18(2)21-16(13-8-10-14(19)11-9-13)17(22-18)15(20)12-6-4-3-5-7-12/h3-11,16-17H,1-2H3/t16-,17-/m1/s1
SMILES: C1=CC=C(C=C1)[C@H]2[C@@H](C3=CC=CC=C3C(=O)N2C4=CC=CC=C4)C(=O)O
InChI: InChI=1S/C22H17NO3/c24-21-18-14-8-7-13-17(18)19(22(25)26)20(15-9-3-1-4-10-15)23(21)16-11-5-2-6-12-16/h1-14,19-20H,(H,25,26)/t19-,20+/m1/s1
SMILES: C[C@]12CC[C@@H]3[C@H]([C@@H]1CC=C2)CC[C@@H]4[C@@]3(CCC(=O)C4)C
InChI: InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13,15-17H,4-8,10-12H2,1-2H3/t13-,15-,16-,17+,18-,19-/m0/s1
SMILES: COC1=CC2=C(C=C1)N=C(O2)NC3=CC=C(C=C3)C4=CC=C(C=C4)C(=O)[C@@H]5CCC[C@H]5C(=O)O
InChI: InChI=1S/C27H24N2O5/c1-33-20-13-14-23-24(15-20)34-27(29-23)28-19-11-9-17(10-12-19)16-5-7-18(8-6-16)25(30)21-3-2-4-22(21)26(31)32/h5-15,21-22H,2-4H2,1H3,(H,28,29)(H,31,32)/t21-,22-/m1/s1
SMILES: CC1=CC(=C(C=C1)OC)N2[C@@H]3CS(=O)(=O)C[C@H]3SC2=NC(=O)CCC(=O)[O-]
InChI: InChI=1S/C17H20N2O6S2/c1-10-3-4-13(25-2)11(7-10)19-12-8-27(23,24)9-14(12)26-17(19)18-15(20)5-6-16(21)22/h3-4,7,12,14H,5-6,8-9H2,1-2H3,(H,21,22)/p-1/t12-,14-/m1/s1
SMILES: CC(=O)OC[C@]1(CC[C@@]2(C(C1=O)CCC3[C@]2(CCC4[C@@]3(CCC(C4(C)C)OC(=O)C)C)C)C)C(=O)OCOC(=O)C
InChI: InChI=1S/C32H48O9/c1-19(33)38-17-32(27(37)40-18-39-20(2)34)16-15-30(7)22(26(32)36)9-10-24-29(6)13-12-25(41-21(3)35)28(4,5)23(29)11-14-31(24,30)8/h22-25H,9-18H2,1-8H3/t22?,23?,24?,25?,29-,30+,31+,32-/m0/s1
SMILES: CC[C@@H]1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)CC(=O)NCCC3=CCCCC3
InChI: InChI=1S/C20H28N2O3/c1-2-15-9-6-10-16-18(15)20(25)22(19(16)24)13-17(23)21-12-11-14-7-4-3-5-8-14/h6-7,9,15-16,18H,2-5,8,10-13H2,1H3,(H,21,23)/t15-,16+,18-/m1/s1
SMILES: C1CC(=O)NC1COC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OCC(=O)[O-])/C4=CSC(=N4)N)SC2)C(=O)[O-].[Na+].[Na+]
InChI: InChI=1S/C19H20N6O9S2.2Na/c20-19-22-8(5-36-19)12(24-34-4-11(27)28)15(29)23-13-16(30)25-14(18(31)32)9(6-35-17(13)25)33-3-7-1-2-10(26)21-7;;/h5,7,13,17H,1-4,6H2,(H2,20,22)(H,21,26)(H,23,29)(H,27,28)(H,31,32);;/q;2*+1/p-2/b24-12-;;/t7?,13-,17-;;/m1../s1
SMILES: CC[C@H](C)[C@@H]1[C@@](OC(O1)(C)C)(/C=C/CC(=C)CCC(=O)O)C(=O)OC
InChI: InChI=1S/C19H30O6/c1-7-14(3)16-19(17(22)23-6,25-18(4,5)24-16)12-8-9-13(2)10-11-15(20)21/h8,12,14,16H,2,7,9-11H2,1,3-6H3,(H,20,21)/b12-8+/t14-,16+,19-/m0/s1
SMILES: C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@@H](C(=O)C5(C)C)Br)C)C)(C)C(=O)OC
InChI: InChI=1S/C31H45BrO4/c1-26(2)22-9-10-31(7)23(29(22,5)17-20(32)24(26)34)21(33)15-18-19-16-28(4,25(35)36-8)12-11-27(19,3)13-14-30(18,31)6/h15,19-20,22-23H,9-14,16-17H2,1-8H3/t19-,20-,22-,23-,27+,28-,29-,30+,31+/m0/s1
SMILES: C/C(=C\CO)/C=C\1/C=C(C(=O)O1)/C=C/[C@]23[C@](O2)(CCCC3(C)C)C
InChI: InChI=1S/C20H26O4/c1-14(7-11-21)12-16-13-15(17(22)23-16)6-10-20-18(2,3)8-5-9-19(20,4)24-20/h6-7,10,12-13,21H,5,8-9,11H2,1-4H3/b10-6+,14-7+,16-12-/t19-,20+/m1/s1
SMILES: CC1=NN(C=C1CNC(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])C
InChI: InChI=1S/C15H21N3O3/c1-8-11(7-18(2)17-8)6-16-14(19)12-9-3-4-10(5-9)13(12)15(20)21/h7,9-10,12-13H,3-6H2,1-2H3,(H,16,19)(H,20,21)/p-1/t9-,10+,12-,13+/m1/s1
SMILES: CC[C@@H]1[C@@]2([C@H]3[C@H](C(=N[C@H](CN3C(=O)O2)C)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)OC)C)C)C
InChI: InChI=1S/C34H59N3O9/c1-13-24-34(9)28-20(5)25(35-18(3)16-37(28)32(41)46-34)17(2)15-33(8,42-12)29(21(6)26(38)22(7)30(40)44-24)45-31-27(39)23(36(10)11)14-19(4)43-31/h17-24,26-29,31,38-39H,13-16H2,1-12H3/t17-,18+,19-,20+,21+,22-,23+,24-,26+,27-,28-,29-,31+,33-,34-/m1/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)N2C[C@@H](CC2=O)C(=O)NC3=C(C=CC(=C3)Cl)OC
InChI: InChI=1S/C20H27ClN2O3/c1-12-5-4-6-17(13(12)2)23-11-14(9-19(23)24)20(25)22-16-10-15(21)7-8-18(16)26-3/h7-8,10,12-14,17H,4-6,9,11H2,1-3H3,(H,22,25)/t12-,13+,14+,17-/m0/s1
SMILES: C1[C@H]([C@@H]([C@H]2[C@@H](C1=O)C[C@]34N2C(=O)[C@@]5(C[C@H]6[C@@H](N5C3=O)[C@H]([C@@H](CC6=O)S)O)SS4)O)S
InChI: InChI=1S/C18H20N2O6S4/c21-7-1-9(27)13(23)11-5(7)3-17-15(25)20-12-6(8(22)2-10(28)14(12)24)4-18(20,30-29-17)16(26)19(11)17/h5-6,9-14,23-24,27-28H,1-4H2/t5-,6-,9-,10-,11-,12-,13+,14+,17-,18-/m1/s1
SMILES: CC(=C)[C@@H]1[C@@H]2[C@H]([C@]3([C@@]4(CO4)[C@H]5[C@@H]([C@]3([C@H]1C(=O)O2)O)O5)C)O
InChI: InChI=1S/C15H18O6/c1-5(2)6-7-12(17)20-8(6)9(16)13(3)14(4-19-14)10-11(21-10)15(7,13)18/h6-11,16,18H,1,4H2,2-3H3/t6-,7+,8+,9+,10+,11-,13-,14+,15-/m0/s1
SMILES: CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)I
InChI: InChI=1S/C27H35IN2O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
SMILES: CC1=CC(=O)C2=C(C1=O)[C@H](C3=CC[C@H]4[C@@H]([C@@H]3C2)C(=O)N(C4=O)N(C)C5=C(C=CC(=N5)C(F)(F)F)Cl)C6=CC(=C(C=C6)OC)O
InChI: InChI=1S/C31H25ClF3N3O6/c1-13-10-20(39)18-12-17-15(24(26(18)27(13)41)14-4-8-22(44-3)21(40)11-14)5-6-16-25(17)30(43)38(29(16)42)37(2)28-19(32)7-9-23(36-28)31(33,34)35/h4-5,7-11,16-17,24-25,40H,6,12H2,1-3H3/t16-,17+,24-,25-/m0/s1
SMILES: CCOC(=O)C1=C(SC2=C1CCC2)NC(=O)[C@H]3C[C@H]4CC[C@@H]3C4
InChI: InChI=1S/C18H23NO3S/c1-2-22-18(21)15-12-4-3-5-14(12)23-17(15)19-16(20)13-9-10-6-7-11(13)8-10/h10-11,13H,2-9H2,1H3,(H,19,20)/t10-,11+,13-/m0/s1
SMILES: C1=CC=C(C=C1)[C@H]2C=C([C@H]([C@@H](N2C(=O)C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6
InChI: InChI=1S/C37H29NO3/c39-36(30-22-12-4-13-23-30)38-32(27-16-6-1-7-17-27)26-33(41-37(40)31-24-14-5-15-25-31)34(28-18-8-2-9-19-28)35(38)29-20-10-3-11-21-29/h1-26,32,34-35H/t32-,34-,35+/m1/s1
SMILES: CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)F
InChI: InChI=1S/C10H17FN3O12P3/c1-5-3-14(10(15)13-9(5)12)8-2-6(11)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8H,2,4H2,1H3,(H,19,20)(H,21,22)(H2,12,13,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
SMILES: CC(C)[C@@H](C(=O)OC)NC(=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)O
InChI: InChI=1S/C51H47N3O11/c1-30(2)41(47(58)63-4)52-50(61)53-38-26-23-32(20-19-31-21-24-35(62-3)25-22-31)29-37(38)51(49(53)60)40(46(56)57)43-48(59)65-44(34-15-9-6-10-16-34)42(33-13-7-5-8-14-33)54(43)45(51)36-17-11-12-18-39(36)64-28-27-55/h5-18,21-26,29-30,40-45,55H,27-28H2,1-4H3,(H,52,61)(H,56,57)/t40-,41-,42-,43-,44+,45+,51-/m0/s1
SMILES: CCCNC1=C2C[C@H](C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](CC/C=C(/C(=O)NC(=CC1=O)C2=O)\C)OC)OC(=O)N)\C)C)O)OC)C
InChI: InChI=1S/C31H47N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h10,15-17,19,24-25,27,29,33,36H,8-9,11-14H2,1-7H3,(H2,32,39)(H,34,38)/b18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
SMILES: C[C@H]1CC2=C([C@H](OC2=O)C)C([C@@H]1C)/C=C/C3=NC=C(C=C3)C4=CC=CC(=C4)C#N
InChI: InChI=1S/C25H24N2O2/c1-15-11-23-24(17(3)29-25(23)28)22(16(15)2)10-9-21-8-7-20(14-27-21)19-6-4-5-18(12-19)13-26/h4-10,12,14-17,22H,11H2,1-3H3/b10-9+/t15-,16+,17+,22?/m0/s1
SMILES: C[C@@H](C(=O)N[C@H](CCC(=O)NCCCNC1=C2C(=NC3=CC=CC=C31)C=CC=C2[N+](=O)[O-])C(=O)N)NC(=O)CO[C@@H]4[C@H]([C@H](O[C@@H]([C@H]4O)CO)OCC5=CC=CC=C5)NC(=O)C
InChI: InChI=1S/C41H50N8O12/c1-23(45-33(53)22-59-38-36(46-24(2)51)41(61-31(20-50)37(38)54)60-21-25-10-4-3-5-11-25)40(56)48-29(39(42)55)16-17-32(52)43-18-9-19-44-35-26-12-6-7-13-27(26)47-28-14-8-15-30(34(28)35)49(57)58/h3-8,10-15,23,29,31,36-38,41,50,54H,9,16-22H2,1-2H3,(H2,42,55)(H,43,52)(H,44,47)(H,45,53)(H,46,51)(H,48,56)/t23-,29+,31+,36+,37+,38+,41-/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)CN2CCCN(CC2)CC(=O)NC(C)(C)C
InChI: InChI=1S/C20H38N4O2/c1-16-8-5-6-9-17(16)21-18(25)14-23-10-7-11-24(13-12-23)15-19(26)22-20(2,3)4/h16-17H,5-15H2,1-4H3,(H,21,25)(H,22,26)/t16-,17+/m1/s1
SMILES: CC[Si](CC)(CC)O[C@@H]1C/C=C/C=C\[C@H]([C@H](C/C=C/CC2C(=O)C[C@@H](C1)OC2=O)C)O[Si](CC)(CC)CC
InChI: InChI=1S/C31H54O5Si2/c1-8-37(9-2,10-3)35-26-20-15-14-16-22-30(36-38(11-4,12-5)13-6)25(7)19-17-18-21-28-29(32)24-27(23-26)34-31(28)33/h14-18,22,25-28,30H,8-13,19-21,23-24H2,1-7H3/b15-14+,18-17+,22-16-/t25-,26+,27+,28?,30+/m0/s1
SMILES: C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)N[C@H](C)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)O)NC
InChI: InChI=1S/C35H36N2O14/c1-10-6-17-22(28(42)19(10)33(46)37-11(2)34(47)48)21-15(27(41)32(17)51-35-31(45)30(44)24(36-4)12(3)50-35)9-16-23(29(21)43)26(40)14-7-13(49-5)8-18(38)20(14)25(16)39/h6-9,11-12,24,27,30-32,35-36,38,41-45H,1-5H3,(H,37,46)(H,47,48)/t11-,12-,24+,27+,30+,31-,32+,35+/m1/s1
SMILES: C[C@]12CCC(=O)C=C1C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C
InChI: InChI=1S/C19H28O2/c1-17-7-4-13(20)10-12(17)11-14-15(17)5-8-18(2)16(14)6-9-19(18,3)21/h10,14-16,21H,4-9,11H2,1-3H3/t14-,15+,16+,17+,18+,19+/m1/s1
SMILES: CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@]3([C@@H]([C@H]([C@H]([C@H](C(=O)O1)C)OCC(=C)CO3)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)C)C)C)N(C(=O)O2)CCCCN5C=C(N=C5)C6=CN=CC=C6)C
InChI: InChI=1S/C46H69N5O10/c1-12-36-46(9)40(51(44(55)61-46)19-14-13-18-50-23-34(48-26-50)33-16-15-17-47-22-33)30(5)37(52)28(3)21-45(8)41(60-43-38(53)35(49(10)11)20-29(4)58-43)31(6)39(32(7)42(54)59-36)56-24-27(2)25-57-45/h15-17,22-23,26,28-32,35-36,38-41,43,53H,2,12-14,18-21,24-25H2,1,3-11H3/t28-,29-,30+,31+,32-,35+,36-,38-,39-,40-,41-,43+,45+,46-/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=C7)F)O)C(=O)N(C5=O)C(=O)N
InChI: InChI=1S/C34H29FN4O6/c1-17-10-12-19(13-11-17)37-39-30(42)24-16-23-20(14-15-21-26(23)31(43)38(29(21)41)33(36)45)27(22-8-5-9-25(35)28(22)40)34(24,32(39)44)18-6-3-2-4-7-18/h2-14,21,23-24,26-27,37,40H,15-16H2,1H3,(H2,36,45)/t21-,23+,24-,26-,27+,34+/m0/s1
SMILES: CCN(C1=NN=C(S1)C2=CC=C(C=C2)Cl)C(=O)CN3C(=O)[C@@H]4CCCC[C@@H]4C3=O
InChI: InChI=1S/C20H21ClN4O3S/c1-2-24(20-23-22-17(29-20)12-7-9-13(21)10-8-12)16(26)11-25-18(27)14-5-3-4-6-15(14)19(25)28/h7-10,14-15H,2-6,11H2,1H3/t14-,15+
SMILES: CC(=O)NC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)NC(=O)C)NC(=O)C)NC(=O)C
InChI: InChI=1S/C14H24N4O6/c1-6(19)15-5-10-11(16-7(2)20)12(17-8(3)21)13(14(23)24-10)18-9(4)22/h10-14,23H,5H2,1-4H3,(H,15,19)(H,16,20)(H,17,21)(H,18,22)/t10-,11+,12+,13-,14-/m1/s1
SMILES: CC(C)(C)NC(=O)C1[C@@H]([C@H](CN1C(=O)C2=CN=CC=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C27H49N3O4Si2/c1-25(2,3)29-23(31)21-22(34-36(12,13)27(7,8)9)20(33-35(10,11)26(4,5)6)18-30(21)24(32)19-15-14-16-28-17-19/h14-17,20-22H,18H2,1-13H3,(H,29,31)/t20-,21?,22+/m0/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H]2N3[C@H]([C@@H]([C@@H]1O2)O[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)NC4=C(N=CN=C43)NC(=O)C5=CC=CC=C5
InChI: InChI=1S/C32H57N5O4Si5/c1-32(2,3)45(13,14)40-23-20-24-37-29-25(28(33-21-34-29)36-31(38)22-18-16-15-17-19-22)35-30(37)27(26(23)39-24)41-46(42(4,5)6,43(7,8)9)44(10,11)12/h15-19,21,23-24,26-27,30,35H,20H2,1-14H3,(H,33,34,36,38)/t23-,24+,26+,27+,30+/m0/s1
SMILES: C[C@@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)OCC(=O)C3=CC=C(C=C3)OC
InChI: InChI=1S/C20H24N2O6/c1-13-5-3-4-10-20(13)18(25)22(19(26)21-20)11-17(24)28-12-16(23)14-6-8-15(27-2)9-7-14/h6-9,13H,3-5,10-12H2,1-2H3,(H,21,26)/t13-,20-/m1/s1
SMILES: C1CCC(C1)O/N=C(/C2=CSC(=N2)N)\C(=O)N[C@H]3[C@H]4COC(=C(N4C3=O)C(=O)O)CSC5=CC=[N+](C=C5)CC(=O)C6=CC=CC=C6
InChI: InChI=1S/C31H30N6O7S2/c32-31-33-21(16-46-31)25(35-44-19-8-4-5-9-19)28(39)34-26-22-15-43-24(27(30(41)42)37(22)29(26)40)17-45-20-10-12-36(13-11-20)14-23(38)18-6-2-1-3-7-18/h1-3,6-7,10-13,16,19,22,26H,4-5,8-9,14-15,17H2,(H3-,32,33,34,39,41,42)/p+1/b35-25-/t22-,26+/m1/s1
SMILES: CC(=CCC1=CC(=C(C(=C1[C@@H]2[C@H](C(=O)C3=C(O2)C(=C(C=C3O)OC)CC=C(C)C)O)CC=C(C)C)OC)OC)C
InChI: InChI=1S/C33H42O7/c1-18(2)10-13-21-16-26(38-8)31(39-9)23(15-12-20(5)6)27(21)33-30(36)29(35)28-24(34)17-25(37-7)22(32(28)40-33)14-11-19(3)4/h10-12,16-17,30,33-34,36H,13-15H2,1-9H3/t30-,33+/m0/s1
SMILES: CCSCCNC1=C(C(=O)C2=C(C1=O)[C@@H]([C@]3(N2C[C@@H]4[C@H]3N4C)OC)COC(=O)N)C
InChI: InChI=1S/C20H28N4O5S/c1-5-30-7-6-22-14-10(2)16(25)15-13(17(14)26)11(9-29-19(21)27)20(28-4)18-12(23(18)3)8-24(15)20/h11-12,18,22H,5-9H2,1-4H3,(H2,21,27)/t11-,12+,18+,20-,23?/m0/s1
SMILES: C1CN(C[C@@H]([C@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4)CCCF
InChI: InChI=1S/C22H25F2NO3/c23-9-1-10-25-11-8-20(16-2-4-18(24)5-3-16)17(13-25)14-26-19-6-7-21-22(12-19)28-15-27-21/h2-7,12,17,20H,1,8-11,13-15H2/t17-,20-/m1/s1
SMILES: C[C@@H]1C[C@@H]([C@]23CO[C@H]([C@@H]2[C@@]1(C)CCC4=CC(=O)OC4)CC[C@]35CO5)O
InChI: InChI=1S/C20H28O5/c1-12-7-15(21)20-11-24-14(4-6-19(20)10-25-19)17(20)18(12,2)5-3-13-8-16(22)23-9-13/h8,12,14-15,17,21H,3-7,9-11H2,1-2H3/t12-,14+,15+,17-,18+,19+,20-/m1/s1
SMILES: CC(C)(C)C1=CC=C(C=C1)[C@]23[C@@H](C4(CCCC4)C(=O)O2)OC(=O)C35CCCC5
InChI: InChI=1S/C24H30O4/c1-21(2,3)16-8-10-17(11-9-16)24-18(22(19(25)28-24)12-4-5-13-22)27-20(26)23(24)14-6-7-15-23/h8-11,18H,4-7,12-15H2,1-3H3/t18-,24-/m1/s1
SMILES: COC(=O)C(CC1=CC=CC=C1)NP(=O)(O)OC[C@H]2[C@@H](C[C@H](O2)N3C=C(C(=O)NC3=O)F)O
InChI: InChI=1S/C19H23FN3O9P/c1-30-18(26)13(7-11-5-3-2-4-6-11)22-33(28,29)31-10-15-14(24)8-16(32-15)23-9-12(20)17(25)21-19(23)27/h2-6,9,13-16,24H,7-8,10H2,1H3,(H,21,25,27)(H2,22,28,29)/t13?,14-,15+,16+/m1/s1
SMILES: C[C@H]1[C@@H](CC2=C([C@@H]1C3=CC(=C(C=C3OC)OC)OC)C(=C(C=C2OC)OC)OC)CO
InChI: InChI=1S/C24H32O7/c1-13-14(12-25)8-15-18(27-3)11-21(30-6)24(31-7)23(15)22(13)16-9-19(28-4)20(29-5)10-17(16)26-2/h9-11,13-14,22,25H,8,12H2,1-7H3/t13-,14-,22-/m0/s1
SMILES: C[C@H]1[C@@H](OC2=CC(=O)C(=C[C@]12OC)CC=C)C3=CC(=C(C=C3)OC)OC
InChI: InChI=1S/C21H24O5/c1-6-7-15-12-21(25-5)13(2)20(26-19(21)11-16(15)22)14-8-9-17(23-3)18(10-14)24-4/h6,8-13,20H,1,7H2,2-5H3/t13-,20+,21-/m0/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/Br)COP(=O)(O)O[C@@H]3[C@@H]([C@H](O[C@H]3N4C=NC5=C(N=CN=C54)N)COP(=O)(O)O[C@@H]6[C@@H]([C@H](O[C@H]6N7C=NC8=C(N=CN=C87)N)CO)O)O)O
InChI: InChI=1S/C31H37BrN12O17P2/c32-2-1-12-4-42(31(50)41-28(12)49)17-3-13(46)15(57-17)6-55-62(51,52)61-23-21(48)16(59-30(23)44-11-40-19-25(34)36-9-38-27(19)44)7-56-63(53,54)60-22-20(47)14(5-45)58-29(22)43-10-39-18-24(33)35-8-37-26(18)43/h1-2,4,8-11,13-17,20-23,29-30,45-48H,3,5-7H2,(H,51,52)(H,53,54)(H2,33,35,37)(H2,34,36,38)(H,41,49,50)/b2-1+/t13-,14+,15+,16+,17+,20+,21+,22+,23+,29+,30+/m0/s1
SMILES: CCNC(=O)NCC1=CC(=CC=C1)C2=CC=C(C=C2)[C@H]3O[C@H]([C@H]([C@H](O3)C4=CC=C(C=C4)CO)C)CSC5=NN=NN5C6=CC=CC=C6
InChI: InChI=1S/C36H38N6O4S/c1-3-37-35(44)38-21-26-8-7-9-30(20-26)27-16-18-29(19-17-27)34-45-32(24(2)33(46-34)28-14-12-25(22-43)13-15-28)23-47-36-39-40-41-42(36)31-10-5-4-6-11-31/h4-20,24,32-34,43H,3,21-23H2,1-2H3,(H2,37,38,44)/t24-,32+,33+,34+/m1/s1
SMILES: CC(=C)C(C(=O)OCC1=CC=C(C=C1)OC)N2[C@@H]([C@H](C2=O)Br)SC(=O)C
InChI: InChI=1S/C18H20BrNO5S/c1-10(2)15(20-16(22)14(19)17(20)26-11(3)21)18(23)25-9-12-5-7-13(24-4)8-6-12/h5-8,14-15,17H,1,9H2,2-4H3/t14-,15?,17+/m0/s1
SMILES: CC1([C@@H]([C@H]2[C@@H](O1)OC3=C2C4=C(C=C3)C(=O)C=C(O4)C5=CC=CC=C5)O)C
InChI: InChI=1S/C21H18O5/c1-21(2)19(23)17-16-14(25-20(17)26-21)9-8-12-13(22)10-15(24-18(12)16)11-6-4-3-5-7-11/h3-10,17,19-20,23H,1-2H3/t17-,19+,20+/m0/s1
SMILES: CN([C@H]1CC(=NOCC2=CC=CC=C2)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OC6=CC=C(C=C6)C7=CC=CC=C7)OCC=C)CCCCO)CCCCO)C(=O)OCCC=C
InChI: InChI=1S/C52H60N2O8/c1-4-6-32-58-51(57)54(3)48-35-46(53-60-36-37-17-9-7-10-18-37)44-33-40(21-13-15-29-55)43(22-14-16-30-56)49-45-34-42(27-28-47(45)62-52(48,50(44)49)59-31-5-2)61-41-25-23-39(24-26-41)38-19-11-8-12-20-38/h4-5,7-12,17-20,23-28,33-34,40,43,48-50,55-56H,1-2,6,13-16,21-22,29-32,35-36H2,3H3/t40-,43+,48-,49+,50+,52+/m0/s1
SMILES: COC1=CC(=CC(=C1)NC(=O)C[C@H]2C(=O)N[C@@H]3CCCC[C@@H]3[NH2+]2)OC
InChI: InChI=1S/C18H25N3O4/c1-24-12-7-11(8-13(9-12)25-2)19-17(22)10-16-18(23)21-15-6-4-3-5-14(15)20-16/h7-9,14-16,20H,3-6,10H2,1-2H3,(H,19,22)(H,21,23)/p+1/t14-,15+,16-/m0/s1
SMILES: C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(C[C@@H]([C@@H]4C5=CC(=O)OC5)O)O)C)OC(=O)CCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChI: InChI=1S/C39H62N4O9/c1-37-17-15-26(52-32(46)12-8-6-4-3-5-7-11-31(45)43-29(35(48)49)10-9-19-42-36(40)41)21-25(37)13-14-28-27(37)16-18-38(2)34(24-20-33(47)51-23-24)30(44)22-39(28,38)50/h20,25-30,34,44,50H,3-19,21-23H2,1-2H3,(H,43,45)(H,48,49)(H4,40,41,42)/t25-,26+,27+,28-,29+,30+,34+,37+,38-,39+/m1/s1
SMILES: C/C(=C(/CO)\CO[Si](C1=CC=CC=C1)(C2=CC=CC=C2)C(C)(C)C)/CC[C@@H]3[C@@](COC(O3)(C)C)(C)/C=C/I
InChI: InChI=1S/C32H45IO4Si/c1-25(18-19-29-32(7,20-21-33)24-35-31(5,6)37-29)26(22-34)23-36-38(30(2,3)4,27-14-10-8-11-15-27)28-16-12-9-13-17-28/h8-17,20-21,29,34H,18-19,22-24H2,1-7H3/b21-20+,26-25+/t29-,32+/m1/s1
SMILES: CC(=O)O[C@H]1C[C@H]2[C@]3(CO[C@H]([C@H]3C1(C)C)O)[C@@H]4[C@H](C[C@H]5C[C@@]4(C(=O)[C@@H]5COC)C(=O)O2)O
InChI: InChI=1S/C23H32O9/c1-10(24)31-14-6-15-23(9-30-19(27)17(23)21(14,2)3)16-13(25)5-11-7-22(16,20(28)32-15)18(26)12(11)8-29-4/h11-17,19,25,27H,5-9H2,1-4H3/t11-,12+,13-,14-,15-,16+,17-,19+,22+,23+/m0/s1
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@H](N1)CNC(=O)CC2=CNC3=CC=CC=C32)O)O)O
InChI: InChI=1S/C17H23N3O4/c1-9-15(22)17(24)16(23)13(20-9)8-19-14(21)6-10-7-18-12-5-3-2-4-11(10)12/h2-5,7,9,13,15-18,20,22-24H,6,8H2,1H3,(H,19,21)/t9-,13+,15+,16+,17+/m0/s1
SMILES: C1CC[C@@H]([C@@H](C1)C(=O)N[C@H](C#N)C2=CC=CC=C2)NC(=O)/C=C\C3=CC=CC=C3
InChI: InChI=1S/C24H25N3O2/c25-17-22(19-11-5-2-6-12-19)27-24(29)20-13-7-8-14-21(20)26-23(28)16-15-18-9-3-1-4-10-18/h1-6,9-12,15-16,20-22H,7-8,13-14H2,(H,26,28)(H,27,29)/b16-15-/t20-,21+,22-/m1/s1
SMILES: C1C=C[C@H]2[C@@H]1[C@@H](NC3=C(C=CC=C23)C4=CC=CC=C4)C5=CC=CC=C5[N+](=O)[O-]
InChI: InChI=1S/C24H20N2O2/c27-26(28)22-15-5-4-10-21(22)24-20-14-7-12-18(20)19-13-6-11-17(23(19)25-24)16-8-2-1-3-9-16/h1-13,15,18,20,24-25H,14H2/t18-,20-,24-/m1/s1
SMILES: C[C@H]1[C@@H](OC2=C([C@H]1S)C3=C(C(=CC(=O)O3)C(C)C)C4=C2C=CC(O4)(C)C)C
InChI: InChI=1S/C22H26O4S/c1-10(2)14-9-15(23)25-20-16(14)19-13(7-8-22(5,6)26-19)18-17(20)21(27)11(3)12(4)24-18/h7-12,21,27H,1-6H3/t11-,12-,21-/m0/s1
SMILES: COC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@]23C[C@@H]4CC[C@H]2C[C@@H](C4)C3
InChI: InChI=1S/C21H27NO3/c1-25-19(23)18(11-14-5-3-2-4-6-14)22-20(24)21-12-15-7-8-17(21)10-16(9-15)13-21/h2-6,15-18H,7-13H2,1H3,(H,22,24)/t15-,16-,17+,18-,21+/m1/s1
SMILES: CC1(OC[C@@H](O1)[C@@H]2[C@H]3[C@@H]([C@H](O2)[C@H](C4=CC=CC=C4)O)OC(O3)(C)C)C
InChI: InChI=1S/C19H26O6/c1-18(2)21-10-12(23-18)14-16-17(25-19(3,4)24-16)15(22-14)13(20)11-8-6-5-7-9-11/h5-9,12-17,20H,10H2,1-4H3/t12-,13+,14-,15-,16+,17-/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)C4=CC=CC=C4CNC(=O)CCCC(=O)O)CN(C)[C@H](C)[C@H](C5=CC=CC=C5)O
InChI: InChI=1S/C41H48N2O7/c1-27-36(25-43(3)28(2)39(48)31-10-5-4-6-11-31)49-41(50-40(27)32-18-16-29(26-44)17-19-32)33-22-20-30(21-23-33)35-13-8-7-12-34(35)24-42-37(45)14-9-15-38(46)47/h4-8,10-13,16-23,27-28,36,39-41,44,48H,9,14-15,24-26H2,1-3H3,(H,42,45)(H,46,47)/t27-,28-,36+,39-,40+,41+/m1/s1
SMILES: C1CC[C@H]2[C@@H](C1)CCCN2C(=O)C3=CC(=NN3C4=CC=CC=C4)C5CC5
InChI: InChI=1S/C22H27N3O/c26-22(24-14-6-8-17-7-4-5-11-20(17)24)21-15-19(16-12-13-16)23-25(21)18-9-2-1-3-10-18/h1-3,9-10,15-17,20H,4-8,11-14H2/t17-,20-/m0/s1
SMILES: C1=CC=C(C=C1)COC(=O)/C=C/C2=C[C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O
InChI: InChI=1S/C19H17N5O4/c20-17-16-18(22-10-21-17)24(11-23-16)19-14(25)8-13(28-19)6-7-15(26)27-9-12-4-2-1-3-5-12/h1-8,10-11,14,19,25H,9H2,(H2,20,21,22)/b7-6+/t14-,19-/m1/s1
SMILES: C[C@@H]1CC[C@H]2C(=O)O[C@H](CN2[C@H]1C3=CC=C(C=C3)Br)COS(=O)(=O)C4=CC=C(C=C4)C
InChI: InChI=1S/C23H26BrNO5S/c1-15-3-10-20(11-4-15)31(27,28)29-14-19-13-25-21(23(26)30-19)12-5-16(2)22(25)17-6-8-18(24)9-7-17/h3-4,6-11,16,19,21-22H,5,12-14H2,1-2H3/t16-,19-,21+,22-/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)C(Cl)(Cl)Cl)CSC4=NC=NN4
InChI: InChI=1S/C24H25Cl3N4O4S/c1-14-19(12-36-23-29-13-30-31-23)34-21(35-20(14)17-6-4-16(11-32)5-7-17)18-8-2-15(3-9-18)10-28-22(33)24(25,26)27/h2-9,13-14,19-21,32H,10-12H2,1H3,(H,28,33)(H,29,30,31)/t14-,19+,20+,21+/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(OCCC#N)F)OC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC
InChI: InChI=1S/C34H35FN3O8P/c1-23-21-38(33(40)37-32(23)39)31-20-29(30(45-31)22-44-47(35)43-19-7-18-36)46-34(24-8-5-4-6-9-24,25-10-14-27(41-2)15-11-25)26-12-16-28(42-3)17-13-26/h4-6,8-17,21,29-31H,7,19-20,22H2,1-3H3,(H,37,39,40)/t29-,30+,31+,47?/m0/s1
SMILES: CN1[C@H]([C@H]2[C@@H](O1)C(=O)N(C2=O)C3=CC=CC=C3)C4=CC(=O)OC5=CC=CC=C54
InChI: InChI=1S/C21H16N2O5/c1-22-18(14-11-16(24)27-15-10-6-5-9-13(14)15)17-19(28-22)21(26)23(20(17)25)12-7-3-2-4-8-12/h2-11,17-19H,1H3/t17-,18-,19+/m0/s1
SMILES: C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)CO)C)C)C)C)C
InChI: InChI=1S/C30H50O2/c1-20-21(32)8-9-22-27(20,4)11-10-23-28(22,5)15-17-30(7)24-18-25(2,19-31)12-13-26(24,3)14-16-29(23,30)6/h20,22-24,31H,8-19H2,1-7H3/t20-,22+,23-,24+,25+,26+,27+,28-,29+,30-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OCC3=CC=C(C=C3)C(=O)OC)OCC4=CC=C(C=C4)C(=O)OC)N=[N+]=[N-]
InChI: InChI=1S/C28H30N5O11P/c1-17-13-33(28(37)30-25(17)34)24-12-22(31-32-29)23(44-24)16-43-45(38,41-14-18-4-8-20(9-5-18)26(35)39-2)42-15-19-6-10-21(11-7-19)27(36)40-3/h4-11,13,22-24H,12,14-16H2,1-3H3,(H,30,34,37)/t22-,23+,24+/m0/s1
SMILES: CC[C@H]([C@]12O[C@H]([C@@H](O1)C(C3=CC=CC=C3)(C4=CC=CC=C4)OC(=O)N)C(O2)(C5=CC=CC=C5)C6=CC=CC=C6)O
InChI: InChI=1S/C33H31NO6/c1-2-27(35)33-37-28(31(39-30(34)36,23-15-7-3-8-16-23)24-17-9-4-10-18-24)29(38-33)32(40-33,25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3-22,27-29,35H,2H2,1H3,(H2,34,36)/t27-,28-,29-,33-/m1/s1