EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCCC([C@H]1C[C@@H]([C@@]2([C@@H]1[C@@H]3CC[C@H]4C[C@@H](C[C@@H]([C@@]4([C@H]3CC2)C)C)O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C28H46O5/c1-7-8-24(32-17(3)29)22-15-25(33-18(4)30)27(5)12-11-23-21(26(22)27)10-9-19-14-20(31)13-16(2)28(19,23)6/h16,19-26,31H,7-15H2,1-6H3/t16-,19-,20+,21+,22+,23-,24?,25-,26+,27+,28-/m0/s1
SMILES: CC(C)([C@H]1C(=O)OC[C@H](C(=O)N2[C@@H]([C@H](CC=N2)O)C(=O)NCC(=O)N(CC(=O)N([C@H](C(=O)OC[C@H](C(=O)N3[C@@H]([C@H](CC=N3)O)C(=O)NCC(=O)N(CC(=O)N1C)C)N)C(C)(C)O)C)C)N)O
InChI: InChI=1S/C38H60N12O16/c1-37(2,63)29-35(61)65-17-19(39)33(59)49-27(21(51)9-11-43-49)31(57)42-14-24(54)46(6)16-26(56)48(8)30(38(3,4)64)36(62)66-18-20(40)34(60)50-28(22(52)10-12-44-50)32(58)41-13-23(53)45(5)15-25(55)47(29)7/h11-12,19-22,27-30,51-52,63-64H,9-10,13-18,39-40H2,1-8H3,(H,41,58)(H,42,57)/t19-,20-,21+,22+,27+,28+,29-,30-/m1/s1
SMILES: CS(=O)(=O)OC[C@@H]1CCC[C@@H]([C@]12CCC(=O)C=C2)OCC3=CC=CC=C3
InChI: InChI=1S/C20H26O5S/c1-26(22,23)25-15-17-8-5-9-19(20(17)12-10-18(21)11-13-20)24-14-16-6-3-2-4-7-16/h2-4,6-7,10,12,17,19H,5,8-9,11,13-15H2,1H3/t17-,19-,20+/m0/s1
SMILES: CC1=CC(=CC(=C1OC)C/C=C(\C)/CC(=O)C[C@@]2(C[C@H]3[C@@H](CCC[C@@]2(C3(C)C)C)O[Si](C)(C)C(C)(C)C)C)OC
InChI: InChI=1S/C35H58O4Si/c1-24(16-17-26-21-28(37-10)20-25(2)31(26)38-11)19-27(36)22-34(8)23-29-30(39-40(12,13)32(3,4)5)15-14-18-35(34,9)33(29,6)7/h16,20-21,29-30H,14-15,17-19,22-23H2,1-13H3/b24-16+/t29-,30+,34+,35+/m0/s1
SMILES: CC1=CC(=C(C=C1)N2C(=O)[C@H]3[C@H](C2=O)C4(C5=CC=CC=C5C3C6=CC=CC=C64)C(=O)O)Br
InChI: InChI=1S/C26H18BrNO4/c1-13-10-11-19(18(27)12-13)28-23(29)21-20-14-6-2-4-8-16(14)26(25(31)32,22(21)24(28)30)17-9-5-3-7-15(17)20/h2-12,20-22H,1H3,(H,31,32)/t20?,21-,22-,26?/m1/s1
SMILES: C[C@@H]1[C@H](OC(=C2C(=O)OC(OC2=O)(C)C)N1C)C3=CC=CC=C3
InChI: InChI=1S/C17H19NO5/c1-10-13(11-8-6-5-7-9-11)21-14(18(10)4)12-15(19)22-17(2,3)23-16(12)20/h5-10,13H,1-4H3/t10-,13+/m1/s1
SMILES: CC1=C(CC[C@]2([C@H]1CCC3=C(C(=CC(=C32)OC)C(C)C)OC)C)C(=O)OC
InChI: InChI=1S/C23H32O4/c1-13(2)17-12-19(25-5)20-16(21(17)26-6)8-9-18-14(3)15(22(24)27-7)10-11-23(18,20)4/h12-13,18H,8-11H2,1-7H3/t18-,23-/m0/s1
SMILES: CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]2C[C@H]2C(=O)O
InChI: InChI=1S/C24H38N4O8/c1-12(2)8-16(20(25)31)26-23(34)18(11-19(29)30)28-22(33)17(9-13-6-4-3-5-7-13)27-21(32)14-10-15(14)24(35)36/h12-18H,3-11H2,1-2H3,(H2,25,31)(H,26,34)(H,27,32)(H,28,33)(H,29,30)(H,35,36)/t14-,15-,16+,17+,18+/m1/s1
SMILES: CC(=O)C1=CC=C2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI: InChI=1S/C21H28O2/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/h4,6-7,15-16,19,23H,5,8-12H2,1-3H3/t15-,16-,19-,20-,21+/m0/s1
SMILES: CCNC(=O)NC(=O)COC(=O)[C@H](C)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChI: InChI=1S/C16H21N3O6/c1-3-17-16(24)18-12(20)8-25-15(23)9(2)19-13(21)10-6-4-5-7-11(10)14(19)22/h4-5,9-11H,3,6-8H2,1-2H3,(H2,17,18,20,24)/t9-,10-,11-/m0/s1
SMILES: CC(=O)O[C@@H]1[C@@H]2[C@@H](OC3=C2C4=C(C=C3)C(=O)C=C(O4)C5=CC=CC=C5)OC1(C)C
InChI: InChI=1S/C23H20O6/c1-12(24)26-21-19-18-16(28-22(19)29-23(21,2)3)10-9-14-15(25)11-17(27-20(14)18)13-7-5-4-6-8-13/h4-11,19,21-22H,1-3H3/t19-,21-,22+/m1/s1
SMILES: CCOC1[C@@H]([C@@H]([C@H]([C@H](N1C(=O)OCC2=CC=CC=C2)CO[Si](C)(C)C(C)(C)C)O)O)O
InChI: InChI=1S/C22H37NO7Si/c1-7-28-20-19(26)18(25)17(24)16(14-30-31(5,6)22(2,3)4)23(20)21(27)29-13-15-11-9-8-10-12-15/h8-12,16-20,24-26H,7,13-14H2,1-6H3/t16-,17+,18-,19-,20?/m1/s1
SMILES: CCN(CC)C1=CC=C(C=C1)[C@H]2[C@H]3CCCC[C@]3(CCN2C(=O)CCC4=CC=CC=C4)O
InChI: InChI=1S/C28H38N2O2/c1-3-29(4-2)24-16-14-23(15-17-24)27-25-12-8-9-19-28(25,32)20-21-30(27)26(31)18-13-22-10-6-5-7-11-22/h5-7,10-11,14-17,25,27,32H,3-4,8-9,12-13,18-21H2,1-2H3/t25-,27+,28-/m1/s1
SMILES: C1[C@H]2[C@@H](N(C(=O)N2C(S1)C3=CC=CC=C3)CC4=CC=CC=C4)C#N
InChI: InChI=1S/C19H17N3OS/c20-11-16-17-13-24-18(15-9-5-2-6-10-15)22(17)19(23)21(16)12-14-7-3-1-4-8-14/h1-10,16-18H,12-13H2/t16-,17-,18?/m0/s1
SMILES: CCOC(=O)[C@@H]1[C@@H](CC2=NC(=C([C@H](C2C1=O)C3=CSC=C3)C(=O)OCC)C)C4=CC(=CC=C4)OC
InChI: InChI=1S/C27H29NO6S/c1-5-33-26(30)21-15(3)28-20-13-19(16-8-7-9-18(12-16)32-4)23(27(31)34-6-2)25(29)24(20)22(21)17-10-11-35-14-17/h7-12,14,19,22-24H,5-6,13H2,1-4H3/t19-,22+,23+,24?/m0/s1
SMILES: C[C@@]1([C@@H]2C[C@@H](CC[C@]([C@H]2CC1=O)(CO)O)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChI: InChI=1S/C21H36O10/c1-19(2,31-18-17(27)16(26)15(25)13(8-22)30-18)10-4-5-21(29,9-23)12-7-14(24)20(3,28)11(12)6-10/h10-13,15-18,22-23,25-29H,4-9H2,1-3H3/t10-,11-,12+,13-,15-,16+,17-,18+,20+,21-/m1/s1
SMILES: C1CC[C@@H]2[C@H](C1)CN3C4=C(CCCC24)C(C3=O)(CC5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C28H31NO/c30-27-28(22-13-5-2-6-14-22,18-20-10-3-1-4-11-20)25-17-9-16-24-23-15-8-7-12-21(23)19-29(27)26(24)25/h1-6,10-11,13-14,21,23-24H,7-9,12,15-19H2/t21-,23-,24?,28?/m1/s1
SMILES: COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)OC(=O)C5=CC=CC=C5
InChI: InChI=1S/C27H28N2O3/c1-3-18-17-29-14-12-20(18)15-25(29)26(32-27(30)19-7-5-4-6-8-19)22-11-13-28-24-10-9-21(31-2)16-23(22)24/h3-11,13,16,18,20,25-26H,1,12,14-15,17H2,2H3/t18-,20-,25+,26+/m0/s1
SMILES: CC(=O)OC(CN1CCOCC1)CO[C@H]2[C@H](C3[C@]([C@H](CCC3(C)C)O)([C@@]4([C@@]2(O[C@@](CC4=O)(C)C=C)C)O)C)O
InChI: InChI=1S/C29H47NO9/c1-8-26(5)15-21(33)29(35)27(6)20(32)9-10-25(3,4)23(27)22(34)24(28(29,7)39-26)37-17-19(38-18(2)31)16-30-11-13-36-14-12-30/h8,19-20,22-24,32,34-35H,1,9-17H2,2-7H3/t19?,20-,22-,23?,24-,26-,27-,28+,29-/m0/s1
SMILES: C[C@H]1[C@H](OC(O[C@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)C(=O)NC4=CC=CC(=C4)C(=O)C)CSC5=CC=CC=C5N
InChI: InChI=1S/C34H34N2O5S/c1-21-30(20-42-31-12-4-3-11-29(31)35)40-34(41-32(21)24-15-13-23(19-37)14-16-24)27-9-5-8-26(17-27)33(39)36-28-10-6-7-25(18-28)22(2)38/h3-18,21,30,32,34,37H,19-20,35H2,1-2H3,(H,36,39)/t21-,30+,32+,34?/m0/s1
SMILES: CC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC=CC=C3NC(=O)[C@H]4CC=CC[C@H]4C(=O)[O-]
InChI: InChI=1S/C26H29N3O4/c1-18-10-12-19(13-11-18)28-14-16-29(17-15-28)25(31)22-8-4-5-9-23(22)27-24(30)20-6-2-3-7-21(20)26(32)33/h2-5,8-13,20-21H,6-7,14-17H2,1H3,(H,27,30)(H,32,33)/p-1/t20-,21+/m0/s1
SMILES: CNC1=C2C(=NC(=N1)Cl)N(C=N2)C[C@@H]3C[C@@H]([C@H](C3)OP(=O)(O)O)COP(=O)(O)O
InChI: InChI=1S/C13H20ClN5O8P2/c1-15-11-10-12(18-13(14)17-11)19(6-16-10)4-7-2-8(5-26-28(20,21)22)9(3-7)27-29(23,24)25/h6-9H,2-5H2,1H3,(H,15,17,18)(H2,20,21,22)(H2,23,24,25)/t7-,8-,9+/m1/s1
SMILES: C1C[C@H]2[C@@H]([C@@H]([C@@H]1O2)C(=O)N3CCN(CC3)C4=CC(=CC=C4)Cl)C(=O)[O-]
InChI: InChI=1S/C18H21ClN2O4/c19-11-2-1-3-12(10-11)20-6-8-21(9-7-20)17(22)15-13-4-5-14(25-13)16(15)18(23)24/h1-3,10,13-16H,4-9H2,(H,23,24)/p-1/t13-,14+,15-,16+/m1/s1
SMILES: CS(=O)(=O)O[C@H]1[C@@H]2C[C@@H]3[C@H]1[C@H](C2=O)C=C3
InChI: InChI=1S/C10H12O4S/c1-15(12,13)14-10-7-4-5-2-3-6(8(5)10)9(7)11/h2-3,5-8,10H,4H2,1H3/t5-,6-,7-,8+,10+/m1/s1
SMILES: C1CCC(CC1)CSC[C@@H]([C@H](CS[C@H]2[C@H](C[C@H]([C@@H]([C@@H]2O)O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N)O)O
InChI: InChI=1S/C22H38N2O9S2/c23-21(32)13(7-17(28)29)24-22(33)12-6-14(25)18(30)19(31)20(12)35-10-16(27)15(26)9-34-8-11-4-2-1-3-5-11/h11-16,18-20,25-27,30-31H,1-10H2,(H2,23,32)(H,24,33)(H,28,29)/t12-,13-,14+,15-,16-,18-,19-,20-/m0/s1
SMILES: C1=CC=C(C=C1)C2=N[C@]([C@H](S2)NC(=O)C3=CC=CC=C3)(C4=CC=CC=C4)O
InChI: InChI=1S/C22H18N2O2S/c25-19(16-10-4-1-5-11-16)23-21-22(26,18-14-8-3-9-15-18)24-20(27-21)17-12-6-2-7-13-17/h1-15,21,26H,(H,23,25)/t21-,22+/m0/s1
SMILES: COC1=CC=C(C=C1)SC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O
InChI: InChI=1S/C17H19N5O4S/c1-25-9-2-4-10(5-3-9)27-6-11-13(23)14(24)17(26-11)22-8-21-12-15(18)19-7-20-16(12)22/h2-5,7-8,11,13-14,17,23-24H,6H2,1H3,(H2,18,19,20)/t11-,13-,14-,17-/m1/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)CC2(C3=C(CCO2)C4=CC=CC=C4N3)C)C(C)C
InChI: InChI=1S/C24H33NO3/c1-15(2)17-10-9-16(3)13-21(17)28-22(26)14-24(4)23-19(11-12-27-24)18-7-5-6-8-20(18)25-23/h5-8,15-17,21,25H,9-14H2,1-4H3/t16-,17+,21-,24?/m1/s1
SMILES: CC1=C(C=C(C=C1)Cl)NC(=O)C[C@@H]2C(=O)N[C@@H]3CCCC[C@@H]3[NH2+]2
InChI: InChI=1S/C17H22ClN3O2/c1-10-6-7-11(18)8-14(10)20-16(22)9-15-17(23)21-13-5-3-2-4-12(13)19-15/h6-8,12-13,15,19H,2-5,9H2,1H3,(H,20,22)(H,21,23)/p+1/t12-,13+,15+/m0/s1
SMILES: C1CC1CN2CC[C@@]34[C@H]5C(=O)CC[C@@]3([C@@H]2CC6=C4C(=C(C=C6)O)O5)O
InChI: InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m0/s1
SMILES: CCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)CC4=C([C@H]3C5=CC(=C(C=C5)O)OCC)C(=O)C(=CC4=O)C
InChI: InChI=1S/C27H27NO6/c1-4-28-26(32)16-8-7-15-17(23(16)27(28)33)12-18-20(30)10-13(3)25(31)24(18)22(15)14-6-9-19(29)21(11-14)34-5-2/h6-7,9-11,16-17,22-23,29H,4-5,8,12H2,1-3H3/t16-,17+,22-,23-/m0/s1
SMILES: CCCCCCOC1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H](C2=O)[C@]4(C(=C([C@]3(C4(Cl)Cl)Cl)Cl)Cl)Cl
InChI: InChI=1S/C21H19Cl6NO3/c1-2-3-4-5-10-31-12-8-6-11(7-9-12)28-17(29)13-14(18(28)30)20(25)16(23)15(22)19(13,24)21(20,26)27/h6-9,13-14H,2-5,10H2,1H3/t13-,14+,19-,20-/m1/s1
SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1S(=O)(=O)C[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)N
InChI: InChI=1S/C27H43N5O5S/c1-27(2,3)31-26(35)23-14-19-11-7-8-12-20(19)16-32(23)38(36,37)17-21(13-18-9-5-4-6-10-18)30-25(34)22(28)15-24(29)33/h4-6,9-10,19-23H,7-8,11-17,28H2,1-3H3,(H2,29,33)(H,30,34)(H,31,35)/t19-,20+,21-,22-,23-/m0/s1
SMILES: C1=CC=C(C=C1)N2[C@@H]([C@H]3[C@@H](O2)C(=O)N(C3=O)C4=CC=C(C=C4)Cl)C5=CC=C(O5)C6=CC=C(C=C6)Br
InChI: InChI=1S/C27H18BrClN2O4/c28-17-8-6-16(7-9-17)21-14-15-22(34-21)24-23-25(35-31(24)20-4-2-1-3-5-20)27(33)30(26(23)32)19-12-10-18(29)11-13-19/h1-15,23-25H/t23-,24+,25+/m0/s1
SMILES: C1=CC=C(C=C1)[C@@H]2[C@H](ON=C2C3=CC=C(C=C3)Cl)C(=O)NC4=CC=CC=C4
InChI: InChI=1S/C22H17ClN2O2/c23-17-13-11-16(12-14-17)20-19(15-7-3-1-4-8-15)21(27-25-20)22(26)24-18-9-5-2-6-10-18/h1-14,19,21H,(H,24,26)/t19-,21-/m0/s1
SMILES: CC(C)OC(=O)CCC/C=C/C[C@@H]1[C@H]([C@@H](CC1=O)O)CCC(=O)CCC2=CC=CC=C2
InChI: InChI=1S/C26H36O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,22-23,25,29H,4,9,12-18H2,1-2H3/b8-3+/t22-,23-,25-/m1/s1
SMILES: CCC(C)CNC1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)NC=NC2=S
InChI: InChI=1S/C21H29N5O7S/c1-6-10(2)7-22-21-25-15-18(23-9-24-19(15)34)26(21)20-17(32-13(5)29)16(31-12(4)28)14(33-20)8-30-11(3)27/h9-10,14,16-17,20H,6-8H2,1-5H3,(H,22,25)(H,23,24,34)/t10?,14-,16-,17-,20-/m1/s1
SMILES: CC1(C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)N4CCNC4=O)C(=O)O)C
InChI: InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t11-,12-,13?,16-/m1/s1
SMILES: C[C@@]1([C@@H]2CC[C@@H](C2)[C@H]1[Sn](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)OC
InChI: InChI=1S/C10H15O2.3C6H5.Sn/c1-10(9(11)12-2)6-7-3-4-8(10)5-7;3*1-2-4-6-5-3-1;/h6-8H,3-5H2,1-2H3;3*1-5H;/t7-,8+,10+;;;;/m0..../s1
SMILES: C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)NC(=O)C)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
InChI: InChI=1S/C29H45N3O13/c1-14(22(30-15(2)33)26(38)32-12-10-11-20(32)27(39)45-29(7,8)9)41-28-23(31-16(3)34)25(43-19(6)37)24(42-18(5)36)21(44-28)13-40-17(4)35/h14,20-25,28H,10-13H2,1-9H3,(H,30,33)(H,31,34)/t14-,20+,21-,22+,23-,24+,25-,28+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)O[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=C4C=CC(=C5)OC)C)CN
InChI: InChI=1S/C27H35NO4S/c1-17-4-8-21(9-5-17)33(29,30)32-26-19(16-28)15-25-24-10-6-18-14-20(31-3)7-11-22(18)23(24)12-13-27(25,26)2/h4-5,7-9,11,14,19,23-26H,6,10,12-13,15-16,28H2,1-3H3/t19-,23-,24-,25+,26+,27+/m1/s1
SMILES: COC1([C@@]2([C@H]([C@@]2(C(=N1)N)C#N)C3=CC=C(C=C3)F)C#N)OC
InChI: InChI=1S/C15H13FN4O2/c1-21-15(22-2)14(8-18)11(9-3-5-10(16)6-4-9)13(14,7-17)12(19)20-15/h3-6,11H,1-2H3,(H2,19,20)/t11-,13+,14+/m0/s1
SMILES: CN(C)C1=CC=C(C=C1)N2[C@@H]3[C@@H](C[C@H]([C@@H]([C@@H]3NC2=S)O)O)C(=O)NCC[NH+]4CCOCC4
InChI: InChI=1S/C22H33N5O4S/c1-25(2)14-3-5-15(6-4-14)27-19-16(13-17(28)20(29)18(19)24-22(27)32)21(30)23-7-8-26-9-11-31-12-10-26/h3-6,16-20,28-29H,7-13H2,1-2H3,(H,23,30)(H,24,32)/p+1/t16-,17-,18-,19-,20+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]2[C@H](O1)O[C@@](O2)(C)O[C@H]3[C@@H]([C@H](O[C@@H]([C@@H]3OC(=O)C4=CC=CC=C4)OCC=C)COC(=O)C5=CC=CC=C5)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C39H44O18/c1-7-18-46-37-33(54-36(45)26-16-12-9-13-17-26)32(30(50-23(4)42)28(52-37)20-48-35(44)25-14-10-8-11-15-25)55-39(6)56-34-31(51-24(5)43)29(49-22(3)41)27(19-47-21(2)40)53-38(34)57-39/h7-17,27-34,37-38H,1,18-20H2,2-6H3/t27-,28-,29-,30-,31+,32+,33-,34-,37+,38-,39+/m1/s1
SMILES: CC1(O[C@@H]2[C@@H]([C@H](O[C@@H]2O1)C=C)N(CC=C)C(=O)OCC3=CC=CC=C3)C
InChI: InChI=1S/C20H25NO5/c1-5-12-21(19(22)23-13-14-10-8-7-9-11-14)16-15(6-2)24-18-17(16)25-20(3,4)26-18/h5-11,15-18H,1-2,12-13H2,3-4H3/t15-,16-,17-,18-/m1/s1
SMILES: C[C@H](CC[C@H](C(C)C)OS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@@H](C4)NCCCN5CCCC5=N)C)O)C
InChI: InChI=1S/C34H61N3O5S/c1-22(2)30(42-43(39,40)41)12-9-23(3)26-10-11-27-32-28(14-16-34(26,27)5)33(4)15-13-25(20-24(33)21-29(32)38)36-17-7-19-37-18-6-8-31(37)35/h22-30,32,35-36,38H,6-21H2,1-5H3,(H,39,40,41)/t23-,24-,25+,26-,27+,28+,29-,30-,32+,33+,34-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)OC(=S)OC4=CC=CC=C4)F
InChI: InChI=1S/C23H30FN5O4SSi/c1-23(2,3)35(4,5)30-11-15-16(24)18(33-22(34)31-14-9-7-6-8-10-14)21(32-15)29-13-28-17-19(25)26-12-27-20(17)29/h6-10,12-13,15-16,18,21H,11H2,1-5H3,(H2,25,26,27)/t15-,16+,18-,21-/m1/s1
SMILES: CC(=CC/C=C\1/CC[C@@H]([C@H](C1)C(=O)[O-])C(=O)[O-])C
InChI: InChI=1S/C14H20O4/c1-9(2)4-3-5-10-6-7-11(13(15)16)12(8-10)14(17)18/h4-5,11-12H,3,6-8H2,1-2H3,(H,15,16)(H,17,18)/p-2/b10-5-/t11-,12-/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)C2=CC3=NC(=C(N=C3C=C2)C)C
InChI: InChI=1S/C21H26N4O4/c1-12-6-4-5-7-16(12)24-21(28)25-19(26)11-29-20(27)15-8-9-17-18(10-15)23-14(3)13(2)22-17/h8-10,12,16H,4-7,11H2,1-3H3,(H2,24,25,26,28)/t12-,16+/m1/s1
SMILES: C=CCN(CC(=O)N(C[C@H]1CCCO1)CC2=CC=CO2)C(=O)[C@@H]3C[C@H]3C4=CC=CC=C4
InChI: InChI=1S/C25H30N2O4/c1-2-12-26(25(29)23-15-22(23)19-8-4-3-5-9-19)18-24(28)27(16-20-10-6-13-30-20)17-21-11-7-14-31-21/h2-6,8-10,13,21-23H,1,7,11-12,14-18H2/t21-,22+,23-/m1/s1
SMILES: C[C@@]1(CC[C@H]2[C@H]([C@@H]1CC#N)CCC3=C2C=CC(=C3)OC)NCC4=CC=CC=N4
InChI: InChI=1S/C24H29N3O/c1-24(27-16-18-5-3-4-14-26-18)12-10-21-20-9-7-19(28-2)15-17(20)6-8-22(21)23(24)11-13-25/h3-5,7,9,14-15,21-23,27H,6,8,10-12,16H2,1-2H3/t21-,22-,23+,24+/m1/s1
SMILES: CC(=O)OC[C@H]1[C@H](CC[C@@H]2[C@@]1(CC[C@@H](C2(C)C)OC(=O)C3=CC=CC=C3)C)CO
InChI: InChI=1S/C24H34O5/c1-16(26)28-15-19-18(14-25)10-11-20-23(2,3)21(12-13-24(19,20)4)29-22(27)17-8-6-5-7-9-17/h5-9,18-21,25H,10-15H2,1-4H3/t18-,19+,20+,21+,24-/m1/s1
SMILES: CC[C@@H]1CC=C(N([C@@H]1CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)C(=O)OC)C#CCOC4CCCCO4
InChI: InChI=1S/C34H45NO5Si/c1-6-27-22-23-28(16-15-25-39-32-21-13-14-24-38-32)35(33(36)37-5)31(27)26-40-41(34(2,3)4,29-17-9-7-10-18-29)30-19-11-8-12-20-30/h7-12,17-20,23,27,31-32H,6,13-14,21-22,24-26H2,1-5H3/t27-,31-,32?/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)(CCP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)NC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC)OC(=O)C
InChI: InChI=1S/C37H51N4O22P/c1-17(42)38-28-10-12-41(36(51)40-28)34-33(61-24(8)49)31(60-23(7)48)27(62-34)16-56-64(52,53)13-11-37(35(50)54-9)14-25(57-20(4)45)29(39-18(2)43)32(63-37)30(59-22(6)47)26(58-21(5)46)15-55-19(3)44/h10,12,25-27,29-34H,11,13-16H2,1-9H3,(H,39,43)(H,52,53)(H,38,40,42,51)/t25-,26+,27+,29+,30+,31+,32+,33+,34+,37-/m0/s1
SMILES: CCNC(=O)NC1=CC=CC(=C1)[C@@H]2O[C@@H]([C@@H]([C@@H](O2)C3=CC=C(C=C3)CO)C)CSC4=CC=CC=C4
InChI: InChI=1S/C28H32N2O4S/c1-3-29-28(32)30-23-9-7-8-22(16-23)27-33-25(18-35-24-10-5-4-6-11-24)19(2)26(34-27)21-14-12-20(17-31)13-15-21/h4-16,19,25-27,31H,3,17-18H2,1-2H3,(H2,29,30,32)/t19-,25+,26+,27+/m0/s1
SMILES: CC1=C(C2=C([C@H]3[C@@H]4CC5=C([C@H](N4C[C@H](C2)N3C)CO)C(=C(C(=C5OC)C)OC)OC)C(=C1OC)OC)OC
InChI: InChI=1S/C29H40N2O7/c1-14-24(33-4)17-10-16-12-31-19(23(30(16)3)22(17)29(38-9)27(14)36-7)11-18-21(20(31)13-32)28(37-8)26(35-6)15(2)25(18)34-5/h16,19-20,23,32H,10-13H2,1-9H3/t16-,19-,20+,23+/m0/s1
SMILES: CCOC(=O)[C@H]1[C@H](CC2=NC(=C([C@H](C2C1=O)C3=CC(=C(C(=C3)OC)OC)OC)C(=O)OCC)C)C4=CC=CC=C4OC
InChI: InChI=1S/C32H37NO9/c1-8-41-31(35)25-17(3)33-21-16-20(19-12-10-11-13-22(19)37-4)27(32(36)42-9-2)29(34)28(21)26(25)18-14-23(38-5)30(40-7)24(15-18)39-6/h10-15,20,26-28H,8-9,16H2,1-7H3/t20-,26-,27+,28?/m1/s1
SMILES: C[N+]1([C@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(CO)C4=CC=CC=C4)C.[N+](=O)([O-])[O-]
InChI: InChI=1S/C18H24NO4.NO3/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;2-1(3)4/h3-7,12-17,20H,8-10H2,1-2H3;/q+1;-1/t12?,13?,14-,15-,16-,17+;/m0./s1
SMILES: C[C@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)OCC(=O)N[C@@H](C)C3CC3
InChI: InChI=1S/C18H27N3O5/c1-11-5-3-4-8-18(11)16(24)21(17(25)20-18)9-15(23)26-10-14(22)19-12(2)13-6-7-13/h11-13H,3-10H2,1-2H3,(H,19,22)(H,20,25)/t11-,12-,18+/m0/s1
SMILES: C1CC[C@@]23CCN([C@@H]([C@@H]2C1)CC4=C3C=C(C=C4)O)CCC5=CC=NC=C5.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
InChI: InChI=1S/C23H28N2O.C4H6O6/c26-19-5-4-18-15-22-20-3-1-2-9-23(20,21(18)16-19)10-14-25(22)13-8-17-6-11-24-12-7-17;5-1(3(7)8)2(6)4(9)10/h4-7,11-12,16,20,22,26H,1-3,8-10,13-15H2;1-2,5-6H,(H,7,8)(H,9,10)/t20-,22+,23+;1-,2-/m01/s1
SMILES: CC(C)C1=C(C=CC(=C1)[C@@H]2[C@H](C2(C)C)C(=O)N=C(N)N)F
InChI: InChI=1S/C16H22FN3O/c1-8(2)10-7-9(5-6-11(10)17)12-13(16(12,3)4)14(21)20-15(18)19/h5-8,12-13H,1-4H3,(H4,18,19,20,21)/t12-,13+/m1/s1
SMILES: CN[C@@H]1CCC2=C([C@H]1O)C=CC(=C2NC=O)O.C(=C/C(=O)O)\C(=O)O
InChI: InChI=1S/C12H16N2O3.C4H4O4/c1-13-9-4-2-7-8(12(9)17)3-5-10(16)11(7)14-6-15;5-3(6)1-2-4(7)8/h3,5-6,9,12-13,16-17H,2,4H2,1H3,(H,14,15);1-2H,(H,5,6)(H,7,8)/b;2-1+/t9-,12-;/m1./s1
SMILES: CCC1=CC=C(C=C1)NC(=O)COC(=O)CCN2C(=O)[C@@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C21H26N2O5/c1-2-14-7-9-15(10-8-14)22-18(24)13-28-19(25)11-12-23-20(26)16-5-3-4-6-17(16)21(23)27/h7-10,16-17H,2-6,11-13H2,1H3,(H,22,24)/t16-,17+
SMILES: C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H](N(C2(C)C)C[C@@H]([C@@H](C3=CC=CC=C3)OC)[Se]C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C33H41NO2Se/c1-24-20-21-28-29(22-24)36-32(26-16-10-6-11-17-26)34(33(28,2)3)23-30(37-27-18-12-7-13-19-27)31(35-4)25-14-8-5-9-15-25/h5-19,24,28-32H,20-23H2,1-4H3/t24-,28-,29-,30+,31-,32+/m1/s1
SMILES: COC(=O)[C@H]1C[C@@H]1/C=C(\C(=O)OC)/NC(=O)OCC2=CC=CC=C2
InChI: InChI=1S/C17H19NO6/c1-22-15(19)13-8-12(13)9-14(16(20)23-2)18-17(21)24-10-11-6-4-3-5-7-11/h3-7,9,12-13H,8,10H2,1-2H3,(H,18,21)/b14-9+/t12-,13+/m1/s1
SMILES: C[C@H]1CC[C@@H]([C@H](C1)OC(=O)N(C[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)C[C@@]4(CC[C@@H]5[C@@]4(CCC=C(CC[C@@H](CC6=CC(=C5C=C6)C(=O)C7=CC8=CC=CC=C8S7)O)C)C)O)C(C)C
InChI: InChI=1S/C52H71NO5S/c1-32(2)40-20-15-34(4)25-45(40)58-49(56)53(30-37-17-18-38-29-44(37)50(38,5)6)31-52(57)24-22-43-41-21-16-35(26-39(54)19-14-33(3)11-10-23-51(43,52)7)27-42(41)48(55)47-28-36-12-8-9-13-46(36)59-47/h8-9,11-13,16,21,27-28,32,34,37-40,43-45,54,57H,10,14-15,17-20,22-26,29-31H2,1-7H3/t34-,37-,38-,39-,40+,43-,44-,45-,51-,52+/m0/s1
SMILES: C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CCC4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)N(C)C(=O)[C@@H](C(C)C)NC)C)CN1C
InChI: InChI=1S/C29H49N3O/c1-18(2)26(30-5)27(33)32(7)21-12-14-28(4)20(16-21)8-9-22-24(28)13-15-29-17-31(6)19(3)23(29)10-11-25(22)29/h8,18-19,21-26,30H,9-17H2,1-7H3/t19-,21-,22+,23+,24?,25-,26+,28-,29-/m0/s1
SMILES: CC(C)[C@@H](C(=O)OC)NC(=O)N1C2=CC=CC=C2[C@@]3(C1=O)[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)NCC=C
InChI: InChI=1S/C43H42N4O8/c1-5-24-44-38(49)32-35-40(51)55-36(27-16-10-7-11-17-27)34(26-14-8-6-9-15-26)47(35)37(28-20-22-29(48)23-21-28)43(32)30-18-12-13-19-31(30)46(41(43)52)42(53)45-33(25(2)3)39(50)54-4/h5-23,25,32-37,48H,1,24H2,2-4H3,(H,44,49)(H,45,53)/t32-,33+,34-,35-,36+,37+,43-/m1/s1
SMILES: C[C@@]12CC[C@H](C1(C)C)C[C@H]2OC(=O)C[N+](C)(C)CC(=O)O[C@H]3C[C@H]4CC[C@]3(C4(C)C)C
InChI: InChI=1S/C26H44NO4/c1-23(2)17-9-11-25(23,5)19(13-17)30-21(28)15-27(7,8)16-22(29)31-20-14-18-10-12-26(20,6)24(18,3)4/h17-20H,9-16H2,1-8H3/q+1/t17-,18+,19+,20-,25-,26+
SMILES: COC1=CC=C(C=C1)[C@@]23[C@@H](C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]2C=CC6=CC(=C(C(=C6)OC)O)OC)C(=O)N(C5=O)C7=CC=C(C=C7)C=C)C(=O)N(C3=O)NC8=C(C=C(C=C8)Cl)Cl
InChI: InChI=1S/C45H39Cl2N3O8/c1-5-24-6-12-28(13-7-24)49-41(52)31-17-16-30-32(39(31)43(49)54)23-34-42(53)50(48-36-19-11-27(46)22-35(36)47)44(55)45(34,26-9-14-29(56-2)15-10-26)33(30)18-8-25-20-37(57-3)40(51)38(21-25)58-4/h5-16,18-22,31-34,39,48,51H,1,17,23H2,2-4H3/t31-,32+,33-,34-,39-,45-/m0/s1
SMILES: C1[C@@H]2[C@H]([C@@H]3[C@H]([C@@H](O2)OCC4=CC=CC=C4)N(CO3)C(=O)[C@@H]5[C@H](O5)C6=CC=CC=C6)O[C@@H](O1)C7=CC=CC=C7
InChI: InChI=1S/C30H29NO7/c32-28(27-24(37-27)20-12-6-2-7-13-20)31-18-35-26-23(31)30(33-16-19-10-4-1-5-11-19)36-22-17-34-29(38-25(22)26)21-14-8-3-9-15-21/h1-15,22-27,29-30H,16-18H2/t22-,23-,24-,25-,26+,27+,29-,30-/m1/s1
SMILES: CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@@H]2CC(=O)NC[C@H](C(=O)N1)NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC(=O)N[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C
InChI: InChI=1S/C45H58N10O13/c1-21(2)13-27-39(62)53-31(17-35(59)55-45-36(48-22(3)57)38(61)37(60)33(20-56)68-45)43(66)52-30-16-34(58)47-19-32(44(67)49-27)54-40(63)28(14-23-9-5-4-6-10-23)50-41(64)29(51-42(30)65)15-24-18-46-26-12-8-7-11-25(24)26/h4-12,18,21,27-33,36-38,45-46,56,60-61H,13-17,19-20H2,1-3H3,(H,47,58)(H,48,57)(H,49,67)(H,50,64)(H,51,65)(H,52,66)(H,53,62)(H,54,63)(H,55,59)/t27-,28-,29-,30+,31-,32+,33+,36+,37+,38+,45+/m0/s1
SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C2[C@]1(C)O)C)C(=O)O
InChI: InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20?,21?,22?,23+,26+,27-,28-,29-,30+/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=S)NNC(=O)CCC(=O)C2=CC3=CC=CC=C3C=C2
InChI: InChI=1S/C23H29N3O2S/c1-15-6-5-9-20(16(15)2)24-23(29)26-25-22(28)13-12-21(27)19-11-10-17-7-3-4-8-18(17)14-19/h3-4,7-8,10-11,14-16,20H,5-6,9,12-13H2,1-2H3,(H,25,28)(H2,24,26,29)/t15-,16-,20+/m1/s1
SMILES: CCCN([C@H]1CC(=NOC)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)OC(=O)NCC)OCC=C)CCCCO)CCCCO)C(=O)CCC5CCCC5
InChI: InChI=1S/C42H63N3O8/c1-5-22-45(38(48)21-18-29-14-8-9-15-29)37-28-35(44-50-4)33-26-30(16-10-12-23-46)32(17-11-13-24-47)39-34-27-31(52-41(49)43-7-3)19-20-36(34)53-42(37,40(33)39)51-25-6-2/h6,19-20,26-27,29-30,32,37,39-40,46-47H,2,5,7-18,21-25,28H2,1,3-4H3,(H,43,49)/t30-,32+,37-,39+,40+,42+/m0/s1
SMILES: COC1=C(C=C(C=C1)C(=O)CN2CC[C@]34CCCC[C@H]3[C@H]2CC5=C4C=C(C=C5)O)[N+](=O)[O-].Cl
InChI: InChI=1S/C25H28N2O5.ClH/c1-32-24-8-6-17(13-22(24)27(30)31)23(29)15-26-11-10-25-9-3-2-4-19(25)21(26)12-16-5-7-18(28)14-20(16)25;/h5-8,13-14,19,21,28H,2-4,9-12,15H2,1H3;1H/t19-,21+,25+;/m0./s1
SMILES: CC1(O[C@H]([C@@H](O1)CP(C2=CC=CC3=CC=CC=C32)C4=CC=CC5=CC=CC=C54)CP(C6=CC=CC7=CC=CC=C76)C8=CC=CC9=CC=CC=C98)C
InChI: InChI=1S/C47H40O2P2/c1-47(2)48-41(31-50(43-27-11-19-33-15-3-7-23-37(33)43)44-28-12-20-34-16-4-8-24-38(34)44)42(49-47)32-51(45-29-13-21-35-17-5-9-25-39(35)45)46-30-14-22-36-18-6-10-26-40(36)46/h3-30,41-42H,31-32H2,1-2H3/t41-,42-/m0/s1
SMILES: CC1=CC=C(C=C1)N(CC(=O)N[C@@H]2C[C@@H]3CC[C@H]2C3)S(=O)(=O)C4=CC=C(C=C4)OC
InChI: InChI=1S/C23H28N2O4S/c1-16-3-7-19(8-4-16)25(30(27,28)21-11-9-20(29-2)10-12-21)15-23(26)24-22-14-17-5-6-18(22)13-17/h3-4,7-12,17-18,22H,5-6,13-15H2,1-2H3,(H,24,26)/t17-,18+,22-/m1/s1
SMILES: CCN(CC)CC.CC(=O)O[C@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OP(O)O)CN=[N+]=[N-]
InChI: InChI=1S/C12H18N3O10P.C6H15N/c1-5(16)21-9-8(4-14-15-13)24-12(25-26(19)20)11(23-7(3)18)10(9)22-6(2)17;1-4-7(5-2)6-3/h8-12,19-20H,4H2,1-3H3;4-6H2,1-3H3/t8-,9+,10+,11-,12-;/m1./s1
SMILES: CC(C)(CCCN)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=CC(=C4)N
InChI: InChI=1S/C30H44N4O7S/c1-30(2,13-7-14-31)20-34(42(37,38)23-11-6-10-22(32)17-23)18-26(35)25(16-21-8-4-3-5-9-21)33-29(36)41-27-19-40-28-24(27)12-15-39-28/h3-6,8-11,17,24-28,35H,7,12-16,18-20,31-32H2,1-2H3,(H,33,36)/t24-,25-,26+,27-,28+/m0/s1
SMILES: C1[C@@H]([C@H](CO1)OCC2=CC=CC=C2)N3C=NC4=C(N=CN=C43)N
InChI: InChI=1S/C16H17N5O2/c17-15-14-16(19-9-18-15)21(10-20-14)12-7-22-8-13(12)23-6-11-4-2-1-3-5-11/h1-5,9-10,12-13H,6-8H2,(H2,17,18,19)/t12-,13-/m0/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)NS(=O)(=O)C4=CC=CC=C4)CN5CCC[C@H]5C(=O)OC(C)(C)C
InChI: InChI=1S/C34H42N2O7S/c1-23-30(21-36-20-8-11-29(36)32(38)43-34(2,3)4)41-33(42-31(23)25-14-12-24(22-37)13-15-25)26-16-18-27(19-17-26)35-44(39,40)28-9-6-5-7-10-28/h5-7,9-10,12-19,23,29-31,33,35,37H,8,11,20-22H2,1-4H3/t23-,29+,30+,31+,33+/m1/s1