EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC(=O)O[C@@H]1[C@H](C=C([C@@H]([C@H]1OC(=O)C)Br)F)Br
InChI: InChI=1S/C10H11Br2FO4/c1-4(14)16-9-6(11)3-7(13)8(12)10(9)17-5(2)15/h3,6,8-10H,1-2H3/t6-,8-,9+,10+/m0/s1
SMILES: C[C@@H]1C[C@@H]([C@@H]2C(=C1C=O)[C@@](CC2(C)C)(C)C(=O)OC)O
InChI: InChI=1S/C16H24O4/c1-9-6-11(18)13-12(10(9)7-17)16(4,14(19)20-5)8-15(13,2)3/h7,9,11,13,18H,6,8H2,1-5H3/t9-,11+,13-,16+/m1/s1
SMILES: CCCN(C[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CCC(C5)O)C)C=C4C(=O)C6=CC=C(C=C6)OC)C)O)S(=O)(=O)C7=CC=CS7
InChI: InChI=1S/C37H47NO6S2/c1-5-20-38(46(42,43)31-7-6-21-45-31)24-36(41)17-14-30-34(36,3)16-13-29-33(2)15-12-26(39)22-35(33)18-19-37(29,30)28(23-35)32(40)25-8-10-27(44-4)11-9-25/h6-11,18-19,21,23,26,29-30,39,41H,5,12-17,20,22,24H2,1-4H3/t26?,29-,30-,33-,34+,35+,36-,37-/m1/s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OC)CCCOC4=CC=C(C=C4)OC)O)CC=C
InChI: InChI=1S/C36H48O6Si/c1-7-15-31-33(26-41-43(36(2,3)4,29-16-10-8-11-17-29)30-18-12-9-13-19-30)42-35(39-6)32(34(31)37)20-14-25-40-28-23-21-27(38-5)22-24-28/h7-13,16-19,21-24,31-35,37H,1,14-15,20,25-26H2,2-6H3/t31-,32-,33-,34+,35+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C2C=CC(=C3)F)[C@@H]4C[C@H]4N
InChI: InChI=1S/C18H17FN2O2S/c1-11-2-5-13(6-3-11)24(22,23)21-10-16(14-9-17(14)20)15-8-12(19)4-7-18(15)21/h2-8,10,14,17H,9,20H2,1H3/t14-,17+/m0/s1
SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)OC4=NC(=NC5=C4SC=C5)C6=CC=NN6C)C(=O)O
InChI: InChI=1S/C33H41N7O7S/c1-32(2,3)47-31(45)36-22-11-9-7-5-6-8-10-19-17-33(19,30(43)44)38-27(41)24-16-20(18-40(24)29(22)42)46-28-25-21(13-15-48-25)35-26(37-28)23-12-14-34-39(23)4/h8,10,12-15,19-20,22,24H,5-7,9,11,16-18H2,1-4H3,(H,36,45)(H,38,41)(H,43,44)/b10-8+/t19-,20-,22+,24+,33-/m1/s1
SMILES: C[C@H]1CC[C@@H]([C@H](C1)O[C@@H]2[C@H]3C(=CC[C@@H]4[C@@]3(C=CCC4(C)C)C(=O)O2)C=O)C(C)C
InChI: InChI=1S/C25H36O4/c1-15(2)18-9-7-16(3)13-19(18)28-22-21-17(14-26)8-10-20-24(4,5)11-6-12-25(20,21)23(27)29-22/h6,8,12,14-16,18-22H,7,9-11,13H2,1-5H3/t16-,18+,19-,20-,21+,22-,25+/m0/s1
SMILES: COC1=CC(=C(C=C1)CN2[C@@H]([C@@H](C2=O)NC(=O)OCC3=CC=CC=C3)CO)OC
InChI: InChI=1S/C21H24N2O6/c1-27-16-9-8-15(18(10-16)28-2)11-23-17(12-24)19(20(23)25)22-21(26)29-13-14-6-4-3-5-7-14/h3-10,17,19,24H,11-13H2,1-2H3,(H,22,26)/t17-,19+/m1/s1
SMILES: CC[C@H]1[C@@H](OC1=NC2=CC=C(C=C2)OC)[C@H](C)OC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C33H33NO3/c1-4-30-31(36-32(30)34-28-20-22-29(35-3)23-21-28)24(2)37-33(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-24,30-31H,4H2,1-3H3/t24-,30-,31-/m0/s1
SMILES: C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CC(=O)NC3=CC=C(C=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C23H24N2O4/c26-21(14-25-22(27)19-8-4-5-9-20(19)23(25)28)24-17-10-12-18(13-11-17)29-15-16-6-2-1-3-7-16/h1-3,6-7,10-13,19-20H,4-5,8-9,14-15H2,(H,24,26)/t19-,20+
SMILES: C[C@H]1[C@H](OC(=[Se])N1C(=O)CC(C)C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C20H21NO2Se/c1-14(16-9-5-3-6-10-16)13-18(22)21-15(2)19(23-20(21)24)17-11-7-4-8-12-17/h3-12,14-15,19H,13H2,1-2H3/t14?,15-,19-/m0/s1
SMILES: COC(=O)C1=C2CCCCCC[C@]34[C@]1([C@H]2O[C@H]3O4)C(=O)OC
InChI: InChI=1S/C16H20O6/c1-19-12(17)10-9-7-5-3-4-6-8-15-14(22-15)21-11(9)16(10,15)13(18)20-2/h11,14H,3-8H2,1-2H3/t11-,14-,15+,16+/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)CN2C(=O)[C@@H](NC2=O)CCC3=CC=CC=C3
InChI: InChI=1S/C20H27N3O3/c1-14-7-5-6-10-16(14)21-18(24)13-23-19(25)17(22-20(23)26)12-11-15-8-3-2-4-9-15/h2-4,8-9,14,16-17H,5-7,10-13H2,1H3,(H,21,24)(H,22,26)/t14-,16-,17-/m0/s1
SMILES: C1CCN(CC1)CCOC2=CC(=C(C=C2)[C@@H]3[C@@H](NC=N3)C4=C(C=C(C=C4Cl)O)Cl)Cl
InChI: InChI=1S/C22H24Cl3N3O2/c23-17-12-15(30-9-8-28-6-2-1-3-7-28)4-5-16(17)21-22(27-13-26-21)20-18(24)10-14(29)11-19(20)25/h4-5,10-13,21-22,29H,1-3,6-9H2,(H,26,27)/t21-,22+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H](C=C([C@H](O1)C2=CN(C(=O)N(C2=O)C)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C18H22N2O9/c1-9(21)26-8-15-13(27-10(2)22)6-14(28-11(3)23)16(29-15)12-7-19(4)18(25)20(5)17(12)24/h6-7,13,15-16H,8H2,1-5H3/t13-,15+,16+/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2C[C@H](CC[C@@H]2Cl)OCC3=CC=CC=C3
InChI: InChI=1S/C20H24ClNO3S/c1-15-7-10-18(11-8-15)26(23,24)22-20-13-17(9-12-19(20)21)25-14-16-5-3-2-4-6-16/h2-8,10-11,17,19-20,22H,9,12-14H2,1H3/t17-,19-,20-/m0/s1
SMILES: C[C@]12C[C@H]([C@H]3[C@H]([C@@H]1CC[C@@H]2OCC4=CC=CC=C4)CCC5=C3C=CC(=C5)OCC6=CC=CC=C6)O
InChI: InChI=1S/C32H36O3/c1-32-19-29(33)31-26-15-13-25(34-20-22-8-4-2-5-9-22)18-24(26)12-14-27(31)28(32)16-17-30(32)35-21-23-10-6-3-7-11-23/h2-11,13,15,18,27-31,33H,12,14,16-17,19-21H2,1H3/t27-,28-,29+,30-,31+,32-/m0/s1
SMILES: CCOC1=CC=C(C=C1)[C@]2(C[C@H]2F)C(=O)OCC3=CC(=CC=C3)OC4=CC=CC=C4
InChI: InChI=1S/C25H23FO4/c1-2-28-20-13-11-19(12-14-20)25(16-23(25)26)24(27)29-17-18-7-6-10-22(15-18)30-21-8-4-3-5-9-21/h3-15,23H,2,16-17H2,1H3/t23-,25+/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=CC(=CC=C7)O)C(=O)N(C5=O)C8=CC=C(C=C8)Cl
InChI: InChI=1S/C39H32ClN3O5/c1-22-10-14-26(15-11-22)41-43-36(46)32-21-31-29(18-19-30-33(31)37(47)42(35(30)45)27-16-12-25(40)13-17-27)34(23-6-5-9-28(44)20-23)39(32,38(43)48)24-7-3-2-4-8-24/h2-18,20,30-34,41,44H,19,21H2,1H3/t30-,31+,32-,33-,34-,39+/m0/s1
SMILES: C[C@@H]1C[C@@H]1C(=O)O[C@@H](C2=CC=CC=C2)C(=O)NC3=CC(=CC=C3)OC
InChI: InChI=1S/C20H21NO4/c1-13-11-17(13)20(23)25-18(14-7-4-3-5-8-14)19(22)21-15-9-6-10-16(12-15)24-2/h3-10,12-13,17-18H,11H2,1-2H3,(H,21,22)/t13-,17+,18+/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)C2=CC=C(C=C2)C=O
InChI: InChI=1S/C18H23NO4/c1-12-5-3-4-6-16(12)19-17(21)13(2)23-18(22)15-9-7-14(11-20)8-10-15/h7-13,16H,3-6H2,1-2H3,(H,19,21)/t12-,13+,16-/m0/s1
SMILES: C[C@]12CC[C@@]3(C(=C1CC(CC2)(C)OC(=O)C4=CC=CC=C4C(=O)[O-])C=C[C@H]5[C@]3(CCC6[C@@]5(CC[C@@H](C6(C)C)OC(=O)C7=CC=CC=C7C(=O)[O-])C)C)C.[Na+].[Na+]
InChI: InChI=1S/C45H54O8.2Na/c1-40(2)33-18-21-45(7)34(43(33,5)20-19-35(40)52-38(50)29-14-10-8-12-27(29)36(46)47)17-16-31-32-26-42(4,24-22-41(32,3)23-25-44(31,45)6)53-39(51)30-15-11-9-13-28(30)37(48)49;;/h8-17,33-35H,18-26H2,1-7H3,(H,46,47)(H,48,49);;/q;2*+1/p-2/t33?,34-,35+,41+,42?,43+,44-,45-;;/m1../s1
SMILES: C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H]([C@@]4(C[C@@H]5[C@H]([C@@H](C(C5=O)(C)C)OC(=O)C)[C@]([C@H]2OC(=O)C)(C4OC(=O)C)C)OC(=O)C)OC(=O)C)O
InChI: InChI=1S/C37H46O14/c1-17-15-36(45)26(27(17)50-31(44)23-13-11-10-12-14-23)30(47-19(3)39)37(51-22(6)42)16-24-25(29(46-18(2)38)34(7,8)28(24)43)35(9,32(36)48-20(4)40)33(37)49-21(5)41/h10-14,17,24-27,29-30,32-33,45H,15-16H2,1-9H3/t17-,24+,25+,26+,27-,29-,30+,32+,33?,35+,36+,37+/m0/s1
SMILES: C1[C@@H](C=C2[C@H](C1=O)[C@H](N3C(=NC=N3)N2)C4=CC=CS4)C5=CC=CO5
InChI: InChI=1S/C17H14N4O2S/c22-12-8-10(13-3-1-5-23-13)7-11-15(12)16(14-4-2-6-24-14)21-17(20-11)18-9-19-21/h1-7,9-10,15-16H,8H2,(H,18,19,20)/t10-,15-,16-/m1/s1
SMILES: C([C@@H]1[C@H]([C@@H]([C@@H](O1)COP(=O)(O)O)O)O)OP(=O)(O)O
InChI: InChI=1S/C6H14O11P2/c7-5-3(1-15-18(9,10)11)17-4(6(5)8)2-16-19(12,13)14/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6-/m1/s1
SMILES: CCCN(CCC)[C@@H]1CCC2=C([C@@H]1C)C(=CC=C2)C(=O)C3=CC=CC=C3
InChI: InChI=1S/C24H31NO/c1-4-16-25(17-5-2)22-15-14-19-12-9-13-21(23(19)18(22)3)24(26)20-10-7-6-8-11-20/h6-13,18,22H,4-5,14-17H2,1-3H3/t18-,22-/m1/s1
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(=O)NCCN(CCN)CCN
InChI: InChI=1S/C28H50N4O2/c1-19(26(34)31-14-17-32(15-12-29)16-13-30)23-6-7-24-22-5-4-20-18-21(33)8-10-27(20,2)25(22)9-11-28(23,24)3/h4,19,21-25,33H,5-18,29-30H2,1-3H3,(H,31,34)/t19-,21-,22-,23+,24-,25-,27-,28+/m0/s1
SMILES: CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N3C(=O)[C@H]4CC=C5[C@H]([C@H]4C3=O)C[C@H]6C(=O)C(=CC(=O)[C@]6([C@H]5C7=C(C=C(C=C7)OCC8=CC=CC=C8)O)C9=CC=CC=C9)C1=CC=CC=C1
InChI: InChI=1S/C55H46N4O6/c1-58(2)39-22-18-37(19-23-39)56-57-38-20-24-40(25-21-38)59-53(63)44-29-28-42-46(50(44)54(59)64)31-47-52(62)45(35-14-8-4-9-15-35)32-49(61)55(47,36-16-10-5-11-17-36)51(42)43-27-26-41(30-48(43)60)65-33-34-12-6-3-7-13-34/h3-28,30,32,44,46-47,50-51,60H,29,31,33H2,1-2H3/t44-,46+,47-,50-,51+,55-/m0/s1
SMILES: CCCCSC1=C([C@H]([C@H](C(=O)N1)C(=O)OCC)C2=CC=CC=C2OCC)C#N
InChI: InChI=1S/C21H26N2O4S/c1-4-7-12-28-20-15(13-22)17(14-10-8-9-11-16(14)26-5-2)18(19(24)23-20)21(25)27-6-3/h8-11,17-18H,4-7,12H2,1-3H3,(H,23,24)/t17-,18-/m1/s1
SMILES: CC1=C(C[C@H]([C@H](C1)C(=O)NC2=NC=C(C=C2)Cl)C(=O)[O-])C
InChI: InChI=1S/C15H17ClN2O3/c1-8-5-11(12(15(20)21)6-9(8)2)14(19)18-13-4-3-10(16)7-17-13/h3-4,7,11-12H,5-6H2,1-2H3,(H,20,21)(H,17,18,19)/p-1/t11-,12+/m0/s1
SMILES: C[C@H]1CCCC[C@H]1N2C(=O)C(=O)N(C2=O)CC(=O)NCC3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C20H23N3O6/c1-12-4-2-3-5-14(12)23-19(26)18(25)22(20(23)27)10-17(24)21-9-13-6-7-15-16(8-13)29-11-28-15/h6-8,12,14H,2-5,9-11H2,1H3,(H,21,24)/t12-,14+/m0/s1
SMILES: C[C@H](CCC(=C)C(C)C)[C@H]1CC=C2C1([C@H]([C@@H](C3=C2CCC4C3(C[C@H]([C@@H](C4(C)C)O)OC(=O)CNC(=O)OC(C)(C)C)C)O)OC(=O)C)C
InChI: InChI=1S/C39H61NO8/c1-21(2)22(3)13-14-23(4)26-16-17-27-25-15-18-29-37(9,10)33(44)28(47-30(42)20-40-35(45)48-36(6,7)8)19-38(29,11)31(25)32(43)34(39(26,27)12)46-24(5)41/h17,21,23,26,28-29,32-34,43-44H,3,13-16,18-20H2,1-2,4-12H3,(H,40,45)/t23-,26-,28-,29?,32-,33+,34+,38?,39?/m1/s1
SMILES: C[C@H]1[C@@H]2[C@H]([C@H](CC[C@]2(CC3=C1N=C(S3)CS(=O)(=O)C4=CC=C(C=C4)Cl)C)[C@H](C)C(=O)N5CCSCC5)O
InChI: InChI=1S/C27H35ClN2O4S3/c1-16(26(32)30-10-12-35-13-11-30)20-8-9-27(3)14-21-24(17(2)23(27)25(20)31)29-22(36-21)15-37(33,34)19-6-4-18(28)5-7-19/h4-7,16-17,20,23,25,31H,8-15H2,1-3H3/t16-,17-,20+,23+,25-,27-/m0/s1
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCCS(=O)C)O
InChI: InChI=1S/C23H40N7O17P3S/c1-23(2,18(33)21(34)26-7-5-14(31)25-6-4-8-51(3)42)10-44-50(40,41)47-49(38,39)43-9-13-17(46-48(35,36)37)16(32)22(45-13)30-12-29-15-19(24)27-11-28-20(15)30/h11-13,16-18,22,32-33H,4-10H2,1-3H3,(H,25,31)(H,26,34)(H,38,39)(H,40,41)(H2,24,27,28)(H2,35,36,37)/t13-,16-,17-,18+,22-,51?/m1/s1
SMILES: C1[C@@H]2[C@H]([C@H]3[C@H](O3)[C@H](O1)O2)OC(C4=CC=CC=C4)N=[N+]=[N-]
InChI: InChI=1S/C13H13N3O4/c14-16-15-12(7-4-2-1-3-5-7)20-9-8-6-17-13(18-8)11-10(9)19-11/h1-5,8-13H,6H2/t8-,9-,10+,11+,12?,13-/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(=C4)CNC(=O)C5=NC6=CC=CC=C6N=C5)CN(CC=C)C7CCCC7
InChI: InChI=1S/C43H46N4O4/c1-3-23-47(36-11-4-5-12-36)27-40-29(2)41(33-17-15-30(28-48)16-18-33)51-43(50-40)34-21-19-32(20-22-34)35-10-8-9-31(24-35)25-45-42(49)39-26-44-37-13-6-7-14-38(37)46-39/h3,6-10,13-22,24,26,29,36,40-41,43,48H,1,4-5,11-12,23,25,27-28H2,2H3,(H,45,49)/t29-,40+,41+,43+/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)C2=CC=C(C=C2)S(=O)(=O)C(F)F
InChI: InChI=1S/C18H23F2NO5S/c1-11-5-3-4-6-15(11)21-16(22)12(2)26-17(23)13-7-9-14(10-8-13)27(24,25)18(19)20/h7-12,15,18H,3-6H2,1-2H3,(H,21,22)/t11-,12-,15+/m1/s1
SMILES: CN1C=CCC(=C1)C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2F)N3C=C(C(=O)NC3=O)/C=C/I)CO
InChI: InChI=1S/C18H19FIN3O6/c1-22-6-2-3-11(7-22)17(26)29-14-12(9-24)28-16(13(14)19)23-8-10(4-5-20)15(25)21-18(23)27/h2,4-8,12-14,16,24H,3,9H2,1H3,(H,21,25,27)/b5-4+/t12-,13-,14-,16-/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@H]1C)NC(=O)COC2=CC=C(C=C2)C3=NC(=CS3)C
InChI: InChI=1S/C20H26N2O2S/c1-13-5-4-6-18(15(13)3)22-19(23)11-24-17-9-7-16(8-10-17)20-21-14(2)12-25-20/h7-10,12-13,15,18H,4-6,11H2,1-3H3,(H,22,23)/t13-,15+,18-/m1/s1
SMILES: C1C[C@H]([C@@H](CC1)N/C=C/2\C(=O)C(=CC(=C2)Br)Br)N/C=C/3\C(=O)C(=CC(=C3)Br)Br.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.[Ru]
InChI: InChI=1S/C20H18Br4N2O2.2C18H15P.Ru/c21-13-5-11(19(27)15(23)7-13)9-25-17-3-1-2-4-18(17)26-10-12-6-14(22)8-16(24)20(12)28;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h5-10,17-18,25-26H,1-4H2;2*1-15H;/b11-9-,12-10-;;;/t17-,18-;;;/m1.../s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)NC(=O)NC4=CC=C(C=C4)OC5=CC=CC=C5)CN6CCC7=CC(=C(C=C7C6)OC)OC
InChI: InChI=1S/C43H45N3O7/c1-28-40(26-46-21-20-31-23-38(49-2)39(50-3)24-33(31)25-46)52-42(53-41(28)30-14-12-29(27-47)13-15-30)32-8-7-9-35(22-32)45-43(48)44-34-16-18-37(19-17-34)51-36-10-5-4-6-11-36/h4-19,22-24,28,40-42,47H,20-21,25-27H2,1-3H3,(H2,44,45,48)/t28-,40+,41+,42+/m1/s1
SMILES: C[C@@H]([C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)O)O
InChI: InChI=1S/C21H36O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h12-19,22-24H,4-11H2,1-3H3/t12-,13-,14-,15+,16-,17-,18+,19-,20-,21-/m0/s1
SMILES: C1CC2=CC=CC=C2[C@H]([C@@H]1N3CCC(CC3)(C4=CC=CC=C4)O)O
InChI: InChI=1S/C21H25NO2/c23-20-18-9-5-4-6-16(18)10-11-19(20)22-14-12-21(24,13-15-22)17-7-2-1-3-8-17/h1-9,19-20,23-24H,10-15H2/t19-,20-/m1/s1
SMILES: B(C1=CC(=CC=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=C(C=CC=C6OC)O)C)C7=CC(=C(C=C7)F)Cl)(O)O
InChI: InChI=1S/C34H29BClFN2O8/c1-34-22(31(42)39(33(34)44)18-9-12-24(37)23(36)14-18)15-21-19(29(34)28-25(40)7-4-8-26(28)47-2)10-11-20-27(21)32(43)38(30(20)41)17-6-3-5-16(13-17)35(45)46/h3-10,12-14,20-22,27,29,40,45-46H,11,15H2,1-2H3/t20-,21+,22-,27-,29+,34+/m0/s1
SMILES: CCNC1=NC(=O)C2=C(C(=O)N1)N(C=N2)[C@@H]3[C@H]([C@H]([C@@H](O3)CO)O)O
InChI: InChI=1S/C13H17N5O6/c1-2-14-13-16-10(22)6-7(11(23)17-13)18(4-15-6)12-9(21)8(20)5(3-19)24-12/h4-5,8-9,12,19-21H,2-3H2,1H3,(H2,14,16,17,22,23)/t5-,8-,9-,12-/m0/s1
SMILES: CN1CC[C@@]23[C@@]1(C[C@@H]([C@@]24[C@@H](C(=CC4=O)OC)O)Cl)C(=C(C(=O)C3)OC)OC
InChI: InChI=1S/C19H24ClNO6/c1-21-6-5-17-8-10(22)14(26-3)16(27-4)18(17,21)9-12(20)19(17)13(23)7-11(25-2)15(19)24/h7,12,15,24H,5-6,8-9H2,1-4H3/t12-,15+,17+,18+,19+/m0/s1
SMILES: C[C@H]1CCC[C@@H]([C@H]1C)NC(=O)COC(=O)C2=CC(=C(C=C2)C)S(=O)(=O)N3CCCCC3
InChI: InChI=1S/C23H34N2O5S/c1-16-8-7-9-20(18(16)3)24-22(26)15-30-23(27)19-11-10-17(2)21(14-19)31(28,29)25-12-5-4-6-13-25/h10-11,14,16,18,20H,4-9,12-13,15H2,1-3H3,(H,24,26)/t16-,18-,20-/m0/s1
SMILES: CCOC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H](CC(C)C)C(=O)OCC2=CC=CC=C2
InChI: InChI=1S/C19H25NO6/c1-4-24-19(23)16-15(26-16)17(21)20-14(10-12(2)3)18(22)25-11-13-8-6-5-7-9-13/h5-9,12,14-16H,4,10-11H2,1-3H3,(H,20,21)/t14-,15-,16-/m0/s1
SMILES: CC1([C@H]2CC[C@H]([C@@H]1C2)CN([C@@H]3C=C([C@H]4[C@@H]([C@H]3O)OC5=C4C=C(C=C5OC)C=O)C(=O)NCCO)C(=O)C6CC6)C
InChI: InChI=1S/C31H40N2O7/c1-31(2)19-7-6-18(22(31)12-19)14-33(30(38)17-4-5-17)23-13-21(29(37)32-8-9-34)25-20-10-16(15-35)11-24(39-3)27(20)40-28(25)26(23)36/h10-11,13,15,17-19,22-23,25-26,28,34,36H,4-9,12,14H2,1-3H3,(H,32,37)/t18-,19-,22-,23+,25-,26-,28-/m0/s1
SMILES: CC(=O)O[C@H]1C[C@@](O[C@H]([C@@H]1N=[N+]=[N-])[C@@H]([C@@H](COCC2=CC=C(C=C2)OC)OC(=O)C)OC(=O)C)(C(=O)OC)OCC3=CC=CC=C3
InChI: InChI=1S/C31H37N3O12/c1-19(35)43-25-15-31(30(38)40-5,42-17-22-9-7-6-8-10-22)46-29(27(25)33-34-32)28(45-21(3)37)26(44-20(2)36)18-41-16-23-11-13-24(39-4)14-12-23/h6-14,25-29H,15-18H2,1-5H3/t25-,26+,27+,28+,29+,31+/m0/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@@H]2NC(=S)NC3=CC=C(C=C3)N4CCOCC4
InChI: InChI=1S/C18H25N3OS/c23-18(20-17-12-13-1-2-14(17)11-13)19-15-3-5-16(6-4-15)21-7-9-22-10-8-21/h3-6,13-14,17H,1-2,7-12H2,(H2,19,20,23)/t13-,14+,17-/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)COC(=O)CCC2=C(N=C(N=C2C)SC(F)F)C
InChI: InChI=1S/C19H27F2N3O3S/c1-11-6-4-5-7-15(11)24-16(25)10-27-17(26)9-8-14-12(2)22-19(23-13(14)3)28-18(20)21/h11,15,18H,4-10H2,1-3H3,(H,24,25)/t11-,15+/m0/s1
SMILES: C[C@@]12CC[C@@H](C1(C)C)C[C@H]2OC(=O)CCC3=CC=CC=C3
InChI: InChI=1S/C19H26O2/c1-18(2)15-11-12-19(18,3)16(13-15)21-17(20)10-9-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3/t15-,16-,19+/m1/s1
SMILES: C1CC2=CC=CC=C2N(C1)C(=O)COC(=O)CN3C(=O)[C@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C21H22N2O5/c24-18(22-11-5-7-14-6-1-4-10-17(14)22)13-28-19(25)12-23-20(26)15-8-2-3-9-16(15)21(23)27/h1-4,6,10,15-16H,5,7-9,11-13H2/t15-,16-/m0/s1
SMILES: CC1([C@@H]2CSC3=C([C@@H]2C4=C(O1)N(N=C4C5=CC=CC=C5)C6=CC=CC=C6)C(=NN3C7=CC=CC=C7)C8=CC=CC=C8)C
InChI: InChI=1S/C36H30N4OS/c1-36(2)28-23-42-35-31(33(25-17-9-4-10-18-25)38-40(35)27-21-13-6-14-22-27)29(28)30-32(24-15-7-3-8-16-24)37-39(34(30)41-36)26-19-11-5-12-20-26/h3-22,28-29H,23H2,1-2H3/t28-,29+/m1/s1
SMILES: C[C@H]1[C@@H]2[C@H]([C@H](CC[C@]2(CC3=C1N=C(S3)COC4=CC=C(C=C4)OC)C)[C@H](C)C(=O)NCCOC)O
InChI: InChI=1S/C27H38N2O5S/c1-16(26(31)28-12-13-32-4)20-10-11-27(3)14-21-24(17(2)23(27)25(20)30)29-22(35-21)15-34-19-8-6-18(33-5)7-9-19/h6-9,16-17,20,23,25,30H,10-15H2,1-5H3,(H,28,31)/t16-,17-,20+,23+,25-,27-/m0/s1
SMILES: CC[C@@H]1/C=C(/C[C@@H](C[C@@H]([C@@H]2CC[C@H](C(=O)[C@@](O2)(C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)C)\C
InChI: InChI=1S/C42H67NO11/c1-9-30-19-24(2)18-25(3)20-37(52-8)35-16-13-26(4)39(47)42(50,54-35)41(49)43-17-11-10-12-31(43)40(48)53-38(28(6)33(45)23-34(30)46)27(5)21-29-14-15-32(44)36(22-29)51-7/h19,21,25-26,28-33,35-38,44-45,50H,9-18,20,22-23H2,1-8H3/b24-19+,27-21+/t25-,26+,28+,29-,30+,31-,32+,33-,35-,36+,37-,38+,42+/m0/s1
SMILES: CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@](N[C@H]2C3=CC=CS3)(C)C(=O)OC
InChI: InChI=1S/C15H18N2O4S/c1-4-17-12(18)9-10(13(17)19)15(2,14(20)21-3)16-11(9)8-6-5-7-22-8/h5-7,9-11,16H,4H2,1-3H3/t9-,10+,11+,15-/m1/s1
SMILES: C[C@H](CCNC(=O)OC/C=C/C1=CC=CC=C1)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C
InChI: InChI=1S/C33H49NO4/c1-22(15-18-34-31(37)38-19-7-10-23-8-5-4-6-9-23)26-11-12-27-30-28(14-17-33(26,27)3)32(2)16-13-25(35)20-24(32)21-29(30)36/h4-10,22,24-30,35-36H,11-21H2,1-3H3,(H,34,37)/b10-7+/t22-,24+,25-,26-,27+,28+,29-,30+,32+,33-/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)C2=CC=CC=C2CSC3=NC(=CS3)C
InChI: InChI=1S/C21H26N2O3S2/c1-14-7-3-6-10-18(14)23-19(24)11-26-20(25)17-9-5-4-8-16(17)13-28-21-22-15(2)12-27-21/h4-5,8-9,12,14,18H,3,6-7,10-11,13H2,1-2H3,(H,23,24)/t14-,18-/m1/s1
SMILES: CC(=O)[C@@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2CC=C4[C@@]3(CCC(=O)O4)C)C
InChI: InChI=1S/C20H28O3/c1-12(21)14-5-6-15-13-4-7-17-20(3,11-9-18(22)23-17)16(13)8-10-19(14,15)2/h7,13-16H,4-6,8-11H2,1-3H3/t13-,14-,15-,16+,19+,20+/m0/s1
SMILES: COCCNC(=O)[C@H]1C[NH+]2CC[C@H]1C[C@@H]2CN3C=C(N=N3)CC4CCCCC4
InChI: InChI=1S/C21H35N5O2/c1-28-10-8-22-21(27)20-15-25-9-7-17(20)12-19(25)14-26-13-18(23-24-26)11-16-5-3-2-4-6-16/h13,16-17,19-20H,2-12,14-15H2,1H3,(H,22,27)/p+1/t17-,19+,20-/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)NC4=CC=C(C=C4)OC5=CC=CC=C5)CN(C)CC6=CC=CC=C6
InChI: InChI=1S/C40H41N3O5/c1-28-37(26-43(2)25-29-10-5-3-6-11-29)47-39(48-38(28)31-18-16-30(27-44)17-19-31)32-12-9-13-34(24-32)42-40(45)41-33-20-22-36(23-21-33)46-35-14-7-4-8-15-35/h3-24,28,37-39,44H,25-27H2,1-2H3,(H2,41,42,45)/t28-,37+,38+,39+/m0/s1
SMILES: C1[C@@H]([C@H]1C(=O)NN=CC2=CC(=CC=C2)Cl)C3=CC=CC=C3
InChI: InChI=1S/C17H15ClN2O/c18-14-8-4-5-12(9-14)11-19-20-17(21)16-10-15(16)13-6-2-1-3-7-13/h1-9,11,15-16H,10H2,(H,20,21)/t15-,16+/m1/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=CC=C(C=C4)OCCO)Cl)CBr)Cl)[C@@H]5[C@H]1C(=O)N(C5=O)C6=CC=C(C=C6)C7=NC8=CC=CC=C8O7
InChI: InChI=1S/C36H28BrCl2N3O7/c37-18-41-33(46)35(38)17-25-23(29(36(35,39)34(41)47)19-7-11-22(12-8-19)48-16-15-43)13-14-24-28(25)32(45)42(31(24)44)21-9-5-20(6-10-21)30-40-26-3-1-2-4-27(26)49-30/h1-13,24-25,28-29,43H,14-18H2/t24-,25+,28-,29-,35+,36-/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)C2=CC=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)Cl
InChI: InChI=1S/C21H25ClN2O3S/c1-14-4-3-5-20(15(14)2)23-21(25)16-6-12-19(13-7-16)28(26,27)24-18-10-8-17(22)9-11-18/h6-15,20,24H,3-5H2,1-2H3,(H,23,25)/t14-,15+,20+/m0/s1
SMILES: CCOC(=O)C1=NO[C@@H]2[C@@H]1C(=O)N(C2=O)CCNC3=C(C=C(C=N3)C(F)(F)F)Cl
InChI: InChI=1S/C16H14ClF3N4O5/c1-2-28-15(27)10-9-11(29-23-10)14(26)24(13(9)25)4-3-21-12-8(17)5-7(6-22-12)16(18,19)20/h5-6,9,11H,2-4H2,1H3,(H,21,22)/t9-,11-/m1/s1
SMILES: C1CC2=NON=C2[C@]3([C@@H]1N([C@@H](C3)C4=CC=CC=C4)O)O
InChI: InChI=1S/C14H15N3O3/c18-14-8-11(9-4-2-1-3-5-9)17(19)12(14)7-6-10-13(14)16-20-15-10/h1-5,11-12,18-19H,6-8H2/t11-,12+,14-/m0/s1
SMILES: C1COCCN1[C@@H]2[C@H](C3=CC=CC4=C3C2=CC=C4)NS(=O)(=O)C5=CC=C(C=C5)Cl
InChI: InChI=1S/C22H21ClN2O3S/c23-16-7-9-17(10-8-16)29(26,27)24-21-18-5-1-3-15-4-2-6-19(20(15)18)22(21)25-11-13-28-14-12-25/h1-10,21-22,24H,11-14H2/t21-,22-/m0/s1
SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C/[C@H]2C/C=C\C[C@H]3[C@H](O2)CO[C@H](O3)C4=CC=C(C=C4)OC
InChI: InChI=1S/C24H33BO6/c1-23(2)24(3,4)31-25(30-23)15-14-19-8-6-7-9-20-21(28-19)16-27-22(29-20)17-10-12-18(26-5)13-11-17/h6-7,10-15,19-22H,8-9,16H2,1-5H3/b7-6-,15-14+/t19-,20+,21-,22-/m1/s1
SMILES: CC(C)C(=O)N=C1N([C@H]2CS(=O)(=O)C[C@@H]2S1)C3=C(C=C(C=C3)Cl)Cl
InChI: InChI=1S/C15H16Cl2N2O3S2/c1-8(2)14(20)18-15-19(11-4-3-9(16)5-10(11)17)12-6-24(21,22)7-13(12)23-15/h3-5,8,12-13H,6-7H2,1-2H3/t12-,13-/m0/s1
SMILES: CC[C@@]12CCCN[C@@H]1C(C(=O)CC2)(C3=CC=CC=C3[N+](=O)[O-])Cl
InChI: InChI=1S/C17H21ClN2O3/c1-2-16-9-5-11-19-15(16)17(18,14(21)8-10-16)12-6-3-4-7-13(12)20(22)23/h3-4,6-7,15,19H,2,5,8-11H2,1H3/t15-,16-,17?/m0/s1
SMILES: C1=CC=C(C=C1)N2[C@@H]([C@H]3[C@@H](O2)C(=O)N(C3=O)C4=CC=CC=C4Cl)C5=CC=C(C=C5)F
InChI: InChI=1S/C23H16ClFN2O3/c24-17-8-4-5-9-18(17)26-22(28)19-20(14-10-12-15(25)13-11-14)27(30-21(19)23(26)29)16-6-2-1-3-7-16/h1-13,19-21H/t19-,20+,21+/m0/s1
SMILES: C[C@H]1C[C@H]2[C@H]3CCC4=CC(=O)C=CC4([C@]3([C@H](CC2([C@@]1(C(=O)CO)OC(=O)C5=CC=CC=C5)C)O)F)C
InChI: InChI=1S/C29H33FO6/c1-17-13-22-21-10-9-19-14-20(32)11-12-26(19,2)28(21,30)23(33)15-27(22,3)29(17,24(34)16-31)36-25(35)18-7-5-4-6-8-18/h4-8,11-12,14,17,21-23,31,33H,9-10,13,15-16H2,1-3H3/t17-,21+,22-,23-,26?,27?,28-,29+/m0/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2[C@@H](C(=O)N(C3=C(S2)C=C(C=C3)OC)CCN(C)C)O
InChI: InChI=1S/C21H26N2O3S/c1-14-5-7-15(8-6-14)20-19(24)21(25)23(12-11-22(2)3)17-10-9-16(26-4)13-18(17)27-20/h5-10,13,19-20,24H,11-12H2,1-4H3/t19-,20+/m0/s1
SMILES: CC1=CC(=O)C2=C(C1=O)C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]2C5=CC(=C(C=C5)OC)O)C(=O)N(C4=O)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F
InChI: InChI=1S/C32H23F6NO6/c1-13-7-23(41)27-21(28(13)42)12-20-18(25(27)14-3-6-24(45-2)22(40)8-14)4-5-19-26(20)30(44)39(29(19)43)17-10-15(31(33,34)35)9-16(11-17)32(36,37)38/h3-4,6-11,19-20,25-26,40H,5,12H2,1-2H3/t19-,20+,25-,26-/m0/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C4N[C@H]([C@@H](CN4C3=O)Br)O)CO)O
InChI: InChI=1S/C13H16BrN5O5/c14-5-2-18-12(23)9-10(16-13(18)17-11(5)22)19(4-15-9)8-1-6(21)7(3-20)24-8/h4-8,11,20-22H,1-3H2,(H,16,17)/t5-,6+,7-,8-,11+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OCOC)CCC4=C3C=CC(=C4)OCOC
InChI: InChI=1S/C22H32O4/c1-22-11-10-18-17-7-5-16(25-13-23-2)12-15(17)4-6-19(18)20(22)8-9-21(22)26-14-24-3/h5,7,12,18-21H,4,6,8-11,13-14H2,1-3H3/t18-,19-,20+,21+,22+/m1/s1
SMILES: CCOC(=O)[C@H]1C[C@]2(C3=CC=CC(=C3NC2=O)C)N4[C@@H]1CCC4
InChI: InChI=1S/C18H22N2O3/c1-3-23-16(21)12-10-18(20-9-5-8-14(12)20)13-7-4-6-11(2)15(13)19-17(18)22/h4,6-7,12,14H,3,5,8-10H2,1-2H3,(H,19,22)/t12-,14+,18+/m0/s1
SMILES: C1=CC=C(C=C1)N2[C@@H]3C=CC(=O)[C@H]2[C@]4([C@@H]3C5=CC=CC6=C5C4=CC=C6)C#N
InChI: InChI=1S/C24H16N2O/c25-14-24-18-11-5-7-15-6-4-10-17(21(15)18)22(24)19-12-13-20(27)23(24)26(19)16-8-2-1-3-9-16/h1-13,19,22-23H/t19-,22-,23+,24-/m1/s1
SMILES: CC[C@H](C)[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)C2=NC(=CS2)C3=CC=CC=C3)O)O)N
InChI: InChI=1S/C20H27N3O7S2/c1-3-11(2)15(21)19(26)23-32(27,28)29-9-14-16(24)17(25)18(30-14)20-22-13(10-31-20)12-7-5-4-6-8-12/h4-8,10-11,14-18,24-25H,3,9,21H2,1-2H3,(H,23,26)/t11-,14+,15-,16+,17+,18+/m0/s1
SMILES: CC(C)[C@@H]1C[C@H]2[C@]3(C[C@@H]1[C@H]([C@@]2(CC34OCCO4)C)O)C
InChI: InChI=1S/C17H28O3/c1-10(2)11-7-13-15(3)9-17(19-5-6-20-17)16(13,4)8-12(11)14(15)18/h10-14,18H,5-9H2,1-4H3/t11-,12-,13+,14+,15+,16+/m0/s1
SMILES: C1CC1N2C3=NC(=C(C=C3C(=O)N(C2=O)N)F)N4C[C@@H]([C@@H](C4)CCO)CCO
InChI: InChI=1S/C18H24FN5O4/c19-14-7-13-15(23(12-1-2-12)18(28)24(20)17(13)27)21-16(14)22-8-10(3-5-25)11(9-22)4-6-26/h7,10-12,25-26H,1-6,8-9,20H2/t10-,11+
SMILES: C[C@H]1CC[C@@H](O[C@@H]1[C@@H]2[C@H](CC[C@@H](O2)CO)C)CO
InChI: InChI=1S/C14H26O4/c1-9-3-5-11(7-15)17-13(9)14-10(2)4-6-12(8-16)18-14/h9-16H,3-8H2,1-2H3/t9-,10-,11+,12+,13-,14-/m0/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@H]1[C@@H]2C[C@H]([C@@H]1O[Si](C)(C)C(C)(C)C)SC2=O
InChI: InChI=1S/C18H36O3SSi2/c1-17(2,3)23(7,8)20-14-12-11-13(22-16(12)19)15(14)21-24(9,10)18(4,5)6/h12-15H,11H2,1-10H3/t12-,13+,14-,15-/m0/s1
SMILES: COC1=C(C=C(C=C1)[C@H]2[C@@H]3CCCC=C3[C@@H](C(=N)C2(C#N)C#N)C#N)COCC(F)(F)F
InChI: InChI=1S/C23H21F3N4O2/c1-31-19-7-6-14(8-15(19)10-32-13-23(24,25)26)20-17-5-3-2-4-16(17)18(9-27)21(30)22(20,11-28)12-29/h4,6-8,17-18,20,30H,2-3,5,10,13H2,1H3/t17-,18+,20+/m1/s1
SMILES: CC(C)[C@@H]1CC[C@]2([C@H]1CC(=O)C[C@@H]2CCC3OCCO3)C
InChI: InChI=1S/C18H30O3/c1-12(2)15-6-7-18(3)13(10-14(19)11-16(15)18)4-5-17-20-8-9-21-17/h12-13,15-17H,4-11H2,1-3H3/t13-,15-,16-,18+/m0/s1
SMILES: CN1C2=CC=CC=C2C3=C1C(=O)C[C@@H]\4[C@@H]([C@H]3C(=C/C4=C/N(C)SC)C(=O)OC)I
InChI: InChI=1S/C22H23IN2O3S/c1-24(29-4)11-12-9-15(22(27)28-3)18-19-13-7-5-6-8-16(13)25(2)21(19)17(26)10-14(12)20(18)23/h5-9,11,14,18,20H,10H2,1-4H3/b12-11-/t14-,18-,20-/m0/s1