EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@H](C3=CC=CC=C3)N)C(=O)O)CO
InChI: InChI=1S/C16H17N3O5S/c17-10(8-4-2-1-3-5-8)13(21)18-11-14(22)19-12(16(23)24)9(6-20)7-25-15(11)19/h1-5,10-11,15,20H,6-7,17H2,(H,18,21)(H,23,24)/t10-,11+,15+/m0/s1
SMILES: CC1(OC[C@@H](O1)[C@@H]2[C@H]3[C@@H](C(=O)O2)OC(O3)(C)C)C
InChI: InChI=1S/C12H18O6/c1-11(2)14-5-6(16-11)7-8-9(10(13)15-7)18-12(3,4)17-8/h6-9H,5H2,1-4H3/t6-,7-,8+,9+/m1/s1
SMILES: COCC(=O)N([C@@H]1C=C([C@H]2[C@@H]([C@H]1O)OC3=C2C=C(C=C3OC)CO)C(=O)NCCO)C4CCCC4
InChI: InChI=1S/C25H34N2O8/c1-33-13-20(30)27(15-5-3-4-6-15)18-11-17(25(32)26-7-8-28)21-16-9-14(12-29)10-19(34-2)23(16)35-24(21)22(18)31/h9-11,15,18,21-22,24,28-29,31H,3-8,12-13H2,1-2H3,(H,26,32)/t18-,21+,22+,24+/m1/s1
SMILES: COC1=CC=C(C=C1)N2C(=O)[C@H]3[C@H]4CCC[NH+]4[C@@]5([C@@H]3C2=O)C6=CC=CC=C6NC5=O
InChI: InChI=1S/C23H21N3O4/c1-30-14-10-8-13(9-11-14)26-20(27)18-17-7-4-12-25(17)23(19(18)21(26)28)15-5-2-3-6-16(15)24-22(23)29/h2-3,5-6,8-11,17-19H,4,7,12H2,1H3,(H,24,29)/p+1/t17-,18+,19+,23-/m1/s1
SMILES: C[C@H]1CC[C@]2(O1)[C@]3(CCCC([C@@H]3C[C@@H]([C@]2(C)O)O)(C)C)C
InChI: InChI=1S/C18H32O3/c1-12-7-10-18(21-12)16(4)9-6-8-15(2,3)13(16)11-14(19)17(18,5)20/h12-14,19-20H,6-11H2,1-5H3/t12-,13-,14-,16-,17-,18-/m0/s1
SMILES: CC1=C[C@@]2(C(=O)[C@@]([C@H]1C[C@]2(C)C(=O)OC)(CCl)O)C
InChI: InChI=1S/C14H19ClO4/c1-8-5-12(2)10(16)14(18,7-15)9(8)6-13(12,3)11(17)19-4/h5,9,18H,6-7H2,1-4H3/t9-,12+,13+,14-/m0/s1
SMILES: CC(C)OC1=C(C=CC(=C1)C(C)(C)C)C2=N[C@H]([C@H](N2C(=O)N3CCN(CC3)CC(=O)N4CCOCC4)C5=CC=C(C=C5)Cl)C6=CC=C(C=C6)Cl.Cl
InChI: InChI=1S/C39H47Cl2N5O4.ClH/c1-26(2)50-33-24-29(39(3,4)5)10-15-32(33)37-42-35(27-6-11-30(40)12-7-27)36(28-8-13-31(41)14-9-28)46(37)38(48)45-18-16-43(17-19-45)25-34(47)44-20-22-49-23-21-44;/h6-15,24,26,35-36H,16-23,25H2,1-5H3;1H/t35-,36+;/m0./s1
SMILES: C1CCC(CC1)NC(=O)C(C2=CC=C(C=C2)[N+](=O)[O-])N3[C@H]4CC=CC[C@H]4C3=O
InChI: InChI=1S/C21H25N3O4/c25-20(22-15-6-2-1-3-7-15)19(14-10-12-16(13-11-14)24(27)28)23-18-9-5-4-8-17(18)21(23)26/h4-5,10-13,15,17-19H,1-3,6-9H2,(H,22,25)/t17-,18+,19?/m1/s1
SMILES: CC(CCCCO)(C1=CC=CC=C1)C2=N[C@@H]([C@H](N2)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C27H30N2O/c1-27(19-11-12-20-30,23-17-9-4-10-18-23)26-28-24(21-13-5-2-6-14-21)25(29-26)22-15-7-3-8-16-22/h2-10,13-18,24-25,30H,11-12,19-20H2,1H3,(H,28,29)/t24-,25-,27?/m1/s1
SMILES: C[C@@H](CCCC(C)(C)OC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)[C@H]3CCC\4C3(CCC/C4=C\C=C/5\C[C@H](CCC5=C)OC(=O)CBr)C
InChI: InChI=1S/C39H59BrN2O5S/c1-25-14-17-29(46-35(44)23-40)22-28(25)16-15-27-11-9-21-39(5)30(18-19-31(27)39)26(2)10-8-20-38(3,4)47-34(43)13-7-6-12-33-36-32(24-48-33)41-37(45)42-36/h15-16,26,29-33,36H,1,6-14,17-24H2,2-5H3,(H2,41,42,45)/b27-15+,28-16-/t26-,29-,30+,31?,32-,33-,36-,39?/m0/s1
SMILES: CN(C)C1=CC=C(C=C1)[C@H]2[C@@H](O2)C(=O)NC3CCC(CC3)O
InChI: InChI=1S/C17H24N2O3/c1-19(2)13-7-3-11(4-8-13)15-16(22-15)17(21)18-12-5-9-14(20)10-6-12/h3-4,7-8,12,14-16,20H,5-6,9-10H2,1-2H3,(H,18,21)/t12?,14?,15-,16+/m0/s1
SMILES: CCO[C@H]1C[C@]2([C@@H](CC=C2OC(=O)C)[C@H]3[C@H]1C4=C(CC3)C=C(C=C4)OC(=O)C)C
InChI: InChI=1S/C24H30O5/c1-5-27-21-13-24(4)20(10-11-22(24)29-15(3)26)19-8-6-16-12-17(28-14(2)25)7-9-18(16)23(19)21/h7,9,11-12,19-21,23H,5-6,8,10,13H2,1-4H3/t19-,20-,21-,23+,24-/m0/s1
SMILES: CC1=C(C=C(C=C1)N2C(=O)[C@@H]3[C@H](N(O[C@@H]3C2=O)C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)C
InChI: InChI=1S/C27H26N2O5/c1-16-5-8-20(15-17(16)2)28-26(30)23-24(18-6-11-21(32-3)12-7-18)29(34-25(23)27(28)31)19-9-13-22(33-4)14-10-19/h5-15,23-25H,1-4H3/t23-,24-,25+/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1N2C(=O)C(=O)N(C2=O)CC(=O)N(C)CC3=CC=C(C=C3)SC
InChI: InChI=1S/C21H27N3O4S/c1-14-6-4-5-7-17(14)24-20(27)19(26)23(21(24)28)13-18(25)22(2)12-15-8-10-16(29-3)11-9-15/h8-11,14,17H,4-7,12-13H2,1-3H3/t14-,17-/m0/s1
SMILES: C[C@@H]1[C@H]2C[C@@H]([C@@H]([C@H]2COC1=O)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI: InChI=1S/C16H26O9/c1-6-7-2-10(8(3-17)9(7)5-23-15(6)22)24-16-14(21)13(20)12(19)11(4-18)25-16/h6-14,16-21H,2-5H2,1H3/t6-,7-,8-,9+,10+,11-,12-,13+,14-,16-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)[C@H]2[C@@H](C[C@H]3[C@@H]2SC(=O)S3)Cl
InChI: InChI=1S/C13H13ClO2S3/c1-7-2-4-8(5-3-7)19(16)12-9(14)6-10-11(12)18-13(15)17-10/h2-5,9-12H,6H2,1H3/t9-,10+,11+,12+,19?/m1/s1
SMILES: CC1=CC=C(C=C1)S[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2OCC3=CC=CC=C3)OCC4=CC=CC=C4)COCC5=CC=CC=C5)C#N
InChI: InChI=1S/C35H35NO4S/c1-26-17-19-30(20-18-26)41-35-31(21-36)40-32(25-37-22-27-11-5-2-6-12-27)33(38-23-28-13-7-3-8-14-28)34(35)39-24-29-15-9-4-10-16-29/h2-20,31-35H,22-25H2,1H3/t31-,32+,33+,34-,35-/m0/s1
SMILES: CN(CC1=CC=CC=C1)C2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@H]5[C@H](O4)COP(=O)(O5)O)O
InChI: InChI=1S/C18H20N5O6P/c1-22(7-11-5-3-2-4-6-11)16-13-17(20-9-19-16)23(10-21-13)18-14(24)15-12(28-18)8-27-30(25,26)29-15/h2-6,9-10,12,14-15,18,24H,7-8H2,1H3,(H,25,26)/t12-,14-,15-,18-/m1/s1
SMILES: C1CC[C@H]2[C@H](C1)CCCN2CC(=O)N3CCN(CC3)S(=O)(=O)/C=C/C4=CC=CC=C4
InChI: InChI=1S/C23H33N3O3S/c27-23(19-25-13-6-10-21-9-4-5-11-22(21)25)24-14-16-26(17-15-24)30(28,29)18-12-20-7-2-1-3-8-20/h1-3,7-8,12,18,21-22H,4-6,9-11,13-17,19H2/b18-12+/t21-,22+/m1/s1
SMILES: C[C@@H]1C[C@H]2[C@@H]3CC[C@H]4C[C@@H](CC[C@@]4(C3=CC[C@@]2([C@]1(C(=O)C)O)C)C)O
InChI: InChI=1S/C22H34O3/c1-13-11-19-17-6-5-15-12-16(24)7-9-20(15,3)18(17)8-10-21(19,4)22(13,25)14(2)23/h8,13,15-17,19,24-25H,5-7,9-12H2,1-4H3/t13-,15+,16-,17-,19+,20+,21+,22+/m1/s1
SMILES: C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O
InChI: InChI=1S/C12H23NO9/c14-2-4-7(17)11(5(16)1-13-4)22-12-10(20)9(19)8(18)6(3-15)21-12/h4-20H,1-3H2/t4-,5+,6-,7-,8+,9+,10-,11-,12+/m1/s1
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)N.[Ca+2]
InChI: InChI=1S/C10H14N5O7P.Ca/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);/q;+2/p-2/t4-,6-,7-,10-;/m1./s1
SMILES: B1(O[C@]23CC[C@@H]([C@H]([C@]24[C@]5([C@@]6([C@@](O4)(C[C@@]3([C@]5(O1)[C@@H]([C@@]6(C(C)C)O)OC(=O)C7=CC=CN7C)C)O)C)O)O)C)CC
InChI: InChI=1S/C28H40BNO9/c1-8-29-38-23-12-11-16(4)18(31)26(23)28(35)22(6)24(33,37-26)14-21(23,5)27(28,39-29)20(25(22,34)15(2)3)36-19(32)17-10-9-13-30(17)7/h9-10,13,15-16,18,20,31,33-35H,8,11-12,14H2,1-7H3/t16-,18+,20+,21-,22+,23-,24-,25+,26+,27+,28-/m0/s1
SMILES: CN(C1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC)CCN3CCC6=CC=CC=C6)O)C7=CC=CC=C7
InChI: InChI=1S/C32H36N2O3/c1-33(24-11-7-4-8-12-24)25-15-17-32(35)27-21-23-13-14-26(36-2)29-28(23)31(32,30(25)37-29)18-20-34(27)19-16-22-9-5-3-6-10-22/h3-14,25,27,30,35H,15-21H2,1-2H3/t25?,27-,30+,31+,32-/m1/s1
SMILES: CC(=O)O[C@@H]1[C@H]2C(C(C([C@@]3([C@@]2(O[C@]14C3CC[C@@]5(C4=CC(=O)O[C@H]5C6=COC=C6)C)O)C)CC(=O)OC)(C)C)OC(=O)C
InChI: InChI=1S/C31H38O11/c1-15(32)39-25-23-26(40-16(2)33)30-18(29(6,31(23,36)42-30)19(27(25,3)4)12-21(34)37-7)8-10-28(5)20(30)13-22(35)41-24(28)17-9-11-38-14-17/h9,11,13-14,18-19,23-26,36H,8,10,12H2,1-7H3/t18?,19?,23-,24+,25?,26-,28-,29-,30+,31-/m1/s1
SMILES: B(C1=CN(C2=NC=NC(=C12)NOCC)[C@H]3[C@]([C@@H]([C@H](O3)CO)O)(C)Cl)(O)O
InChI: InChI=1S/C14H20BClN4O6/c1-3-25-19-11-9-7(15(23)24)4-20(12(9)18-6-17-11)13-14(2,16)10(22)8(5-21)26-13/h4,6,8,10,13,21-24H,3,5H2,1-2H3,(H,17,18,19)/t8-,10-,13-,14-/m1/s1
SMILES: C[C@@H](C(=O)OC[C@H]1[C@@H](OCO1)CO[Si](C)(C)C(C)(C)C)OC2=CC=CC=C2F
InChI: InChI=1S/C20H31FO6Si/c1-14(27-16-10-8-7-9-15(16)21)19(22)23-11-17-18(25-13-24-17)12-26-28(5,6)20(2,3)4/h7-10,14,17-18H,11-13H2,1-6H3/t14-,17-,18-/m0/s1
SMILES: CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[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)OC(=O)C)(C)OCC=C)C)C)NC(=O)O2)C
InChI: InChI=1S/C35H56N2O11/c1-13-15-43-34(9)17-18(3)26(39)20(5)29-35(10,48-33(42)36-29)25(14-2)46-31(41)22(7)27(40)21(6)30(34)47-32-28(45-23(8)38)24(37(11)12)16-19(4)44-32/h13,18-22,24-25,28-30,32H,1,14-17H2,2-12H3,(H,36,42)/t18-,19-,20+,21+,22-,24+,25-,28-,29-,30-,32+,34+,35-/m1/s1
SMILES: CC(C)(C)C(=O)N=C1N([C@H]2CS(=O)(=O)C[C@H]2S1)C3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C17H20N2O5S2/c1-17(2,3)15(20)18-16-19(11-7-26(21,22)8-14(11)25-16)10-4-5-12-13(6-10)24-9-23-12/h4-6,11,14H,7-9H2,1-3H3/t11-,14+/m0/s1
SMILES: CC1=CC(=O)[C@@H]2CC=C([C@@H]([C@@]2(C1=O)C)C3=CC(=C(C(=C3)OC)O)OC)C=C
InChI: InChI=1S/C22H24O5/c1-6-13-7-8-15-16(23)9-12(2)21(25)22(15,3)19(13)14-10-17(26-4)20(24)18(11-14)27-5/h6-7,9-11,15,19,24H,1,8H2,2-5H3/t15-,19+,22+/m0/s1
SMILES: CC(CC(C1C(O1)(C)C)OC(=O)C)C2=C3CC([C@H]4[C@]5(CCC(=O)C(C5CCC4([C@]3(CC2)C)C)(C)C)C)O
InChI: InChI=1S/C32H50O5/c1-18(16-23(36-19(2)33)27-29(5,6)37-27)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(35)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34H,10-17H2,1-9H3/t18?,22?,23?,24?,26-,27?,30-,31-,32?/m0/s1
SMILES: COC1=CC=CC(=C1)N2[C@@H]3CS(=O)(=O)C[C@@H]3N(C2=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C18H17N3O6S/c1-27-15-4-2-3-14(9-15)20-17-11-28(25,26)10-16(17)19(18(20)22)12-5-7-13(8-6-12)21(23)24/h2-9,16-17H,10-11H2,1H3/t16-,17+/m0/s1
SMILES: CCO[C@@H]1[C@H]([C@@H](C=C(O1)C(=O)NCCOC)C2=COC3=CC=CC=C32)CCCO
InChI: InChI=1S/C22H29NO6/c1-3-27-22-16(8-6-11-24)17(13-20(29-22)21(25)23-10-12-26-2)18-14-28-19-9-5-4-7-15(18)19/h4-5,7,9,13-14,16-17,22,24H,3,6,8,10-12H2,1-2H3,(H,23,25)/t16-,17+,22-/m0/s1
SMILES: C1CC[C@H]([C@@H](C1)C(=O)C2=CC=C(C=C2)Br)C(=O)[O-]
InChI: InChI=1S/C14H15BrO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h5-8,11-12H,1-4H2,(H,17,18)/p-1/t11-,12-/m1/s1
SMILES: [2H]C([2H])([2H])C([2H])(C(=C)CC[C@@H](C)[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([2H])([2H])[2H]
InChI: InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1/i1D3,2D3,18D
SMILES: C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(CP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)[O-])O)O)C(=O)N
InChI: InChI=1S/C22H29N7O13P2/c23-18-13-20(26-7-25-18)29(8-27-13)22-17(33)15(31)12(42-22)6-40-44(37,38)9-43(35,36)39-5-11-14(30)16(32)21(41-11)28-3-1-2-10(4-28)19(24)34/h1-4,7-8,11-12,14-17,21-22,30-33H,5-6,9H2,(H5-,23,24,25,26,34,35,36,37,38)/t11-,12-,14-,15-,16-,17-,21-,22-/m1/s1
SMILES: CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NCC4=C(C=CC(=C4)OC)OC)O)N
InChI: InChI=1S/C20H25N7O5/c1-22-19(29)16-13(21)15(28)20(32-16)27-9-26-14-17(24-8-25-18(14)27)23-7-10-6-11(30-2)4-5-12(10)31-3/h4-6,8-9,13,15-16,20,28H,7,21H2,1-3H3,(H,22,29)(H,23,24,25)/t13-,15+,16-,20+/m0/s1
SMILES: CN([C@H]1C[C@]23CC[C@H]([C@H](C2)[C@@H]([C@@H](N3C1)CC4=CC=C(C=C4)OC)O)OS(=O)(=O)C5=CC=C(C=C5)[N+](=O)[O-])C(=O)OCC6=CC=CC=C6
InChI: InChI=1S/C34H39N3O9S/c1-35(33(39)45-22-24-6-4-3-5-7-24)26-19-34-17-16-31(46-47(42,43)28-14-10-25(11-15-28)37(40)41)29(20-34)32(38)30(36(34)21-26)18-23-8-12-27(44-2)13-9-23/h3-15,26,29-32,38H,16-22H2,1-2H3/t26-,29-,30-,31+,32-,34+/m0/s1
SMILES: CO[C@@H]1[C@H]2[C@H]([C@H]([C@H](O1)CO)OC(=O)C3=CC=CC=C3)OC(=O)[C@H](CC=CC[C@@H](C(=O)O2)CC4=CC=CC=C4)CC5=CC=CC=C5
InChI: InChI=1S/C36H38O9/c1-41-36-32-31(30(29(23-37)42-36)43-33(38)26-17-9-4-10-18-26)44-34(39)27(21-24-13-5-2-6-14-24)19-11-12-20-28(35(40)45-32)22-25-15-7-3-8-16-25/h2-18,27-32,36-37H,19-23H2,1H3/t27-,28-,29-,30+,31+,32-,36+/m1/s1
SMILES: C[C@H]1C[C@H]1C(=O)OCC2=CC(=O)OC3=C2C=CC(=C3)NC(=O)C
InChI: InChI=1S/C17H17NO5/c1-9-5-14(9)17(21)22-8-11-6-16(20)23-15-7-12(18-10(2)19)3-4-13(11)15/h3-4,6-7,9,14H,5,8H2,1-2H3,(H,18,19)/t9-,14+/m0/s1
SMILES: C/C=C(\C)/C(=O)O[C@H]1CC[C@@H]([C@@]2([C@H]1C[C@]3(C(=C(C(=O)O3)C)C2)O)C)C
InChI: InChI=1S/C20H28O5/c1-6-11(2)17(21)24-16-8-7-12(3)19(5)9-14-13(4)18(22)25-20(14,23)10-15(16)19/h6,12,15-16,23H,7-10H2,1-5H3/b11-6+/t12-,15-,16-,19+,20-/m0/s1
SMILES: C1CCC(C1)NC2=C3C(=NC(=N2)NCCN4C=CN=C4)N(C=N3)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O
InChI: InChI=1S/C20H28N8O4/c29-9-13-15(30)16(31)19(32-13)28-11-23-14-17(24-12-3-1-2-4-12)25-20(26-18(14)28)22-6-8-27-7-5-21-10-27/h5,7,10-13,15-16,19,29-31H,1-4,6,8-9H2,(H2,22,24,25,26)/t13-,15-,16-,19-/m1/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=CC=CC=C4OCCO)C5=CC=C(C=C5)Cl)NC6=C(C=C(C=N6)C(F)(F)F)Cl)[C@@H]7[C@H]1C(=O)NC7=O
InChI: InChI=1S/C34H27Cl2F3N4O6/c35-18-7-5-16(6-8-18)33-23(31(47)43(32(33)48)42-28-24(36)13-17(15-40-28)34(37,38)39)14-22-19(9-10-21-26(22)30(46)41-29(21)45)27(33)20-3-1-2-4-25(20)49-12-11-44/h1-9,13,15,21-23,26-27,44H,10-12,14H2,(H,40,42)(H,41,45,46)/t21-,22+,23-,26-,27+,33+/m0/s1
SMILES: C[C@@]12[C@H](C[C@@H]3[C@]([C@H]1CC(=O)[C@@H]([C@@H]2O)O)(CO3)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C24H46O6Si2/c1-21(2,3)31(8,9)29-17-13-18-24(14-28-18,30-32(10,11)22(4,5)6)16-12-15(25)19(26)20(27)23(16,17)7/h16-20,26-27H,12-14H2,1-11H3/t16-,17-,18+,19-,20-,23-,24+/m0/s1
SMILES: C[C@]12CCC/C(=C\C=C/3\CCC[C@@H](C3=C)O)/C1CC[C@@H]2C4(CC4)C/C=C/C(C(F)(F)F)(C(F)(F)F)O
InChI: InChI=1S/C28H36F6O2/c1-18-19(6-3-8-22(18)35)9-10-20-7-4-13-24(2)21(20)11-12-23(24)25(16-17-25)14-5-15-26(36,27(29,30)31)28(32,33)34/h5,9-10,15,21-23,35-36H,1,3-4,6-8,11-14,16-17H2,2H3/b15-5+,19-9-,20-10+/t21?,22-,23-,24-/m0/s1
SMILES: CC1=C(C=C(C=C1)N2C(=O)[C@@H]3[C@@H](N4CCCN4[C@@H]3C2=O)C5=CC=C(C=C5)F)Cl
InChI: InChI=1S/C21H19ClFN3O2/c1-12-3-8-15(11-16(12)22)26-20(27)17-18(13-4-6-14(23)7-5-13)24-9-2-10-25(24)19(17)21(26)28/h3-8,11,17-19H,2,9-10H2,1H3/t17-,18+,19+/m1/s1
SMILES: C[C@@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CC[C@@]4([C@@]3(CC[C@@H](C4)OC(=O)C)C)O)C
InChI: InChI=1S/C29H50O3/c1-19(2)8-7-9-20(3)24-10-11-25-23-13-17-29(31)18-22(32-21(4)30)12-16-28(29,6)26(23)14-15-27(24,25)5/h19-20,22-26,31H,7-18H2,1-6H3/t20-,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1
SMILES: CO[C@@H]1CN(CC[C@@H]1CC2=CC(=C(C=C2)Cl)Cl)C3CCN(CC3)C(=O)C4=CC=CC5=C4N=CC=C5
InChI: InChI=1S/C28H31Cl2N3O2/c1-35-26-18-33(13-9-21(26)16-19-7-8-24(29)25(30)17-19)22-10-14-32(15-11-22)28(34)23-6-2-4-20-5-3-12-31-27(20)23/h2-8,12,17,21-22,26H,9-11,13-16,18H2,1H3/t21-,26-/m1/s1
SMILES: C1CC[C@H]([C@@H](CC1)[S+]2C3=CC=CC=C3SC4=CC=CC=C42)[S+]5C6=CC=CC=C6SC7=CC=CC=C75
InChI: InChI=1S/C31H28S4/c1-2-20-30(34-26-16-8-4-12-22(26)32-23-13-5-9-17-27(23)34)31(21-3-1)35-28-18-10-6-14-24(28)33-25-15-7-11-19-29(25)35/h4-19,30-31H,1-3,20-21H2/q+2/t30-,31-/m1/s1
SMILES: C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)C[C@@H]4[C@H]([C@@H](OC(O4)C5=CC=C(C=C5)CNC(=O)C6=CC7=C(C=C6)C(=O)OC7=O)C8=CC=C(C=C8)CO)C9=CC=CC=C9
InChI: InChI=1S/C47H44N4O8/c52-28-31-13-15-33(16-14-31)41-40(32-7-3-1-4-8-32)39(27-50-23-21-47(22-24-50)46(56)49-29-51(47)36-9-5-2-6-10-36)57-45(58-41)34-17-11-30(12-18-34)26-48-42(53)35-19-20-37-38(25-35)44(55)59-43(37)54/h1-20,25,39-41,45,52H,21-24,26-29H2,(H,48,53)(H,49,56)/t39-,40-,41+,45?/m1/s1
SMILES: COC1=C(C(=CC(=C1)C=O)I)O[C@H]2C=C(C[C@H]([C@@H]2O)N(CC34CC5CC(C3)CC(C5)C4)C(=O)CCC6CCCC6)C(=O)NCCO
InChI: InChI=1S/C36H49IN2O7/c1-45-31-14-26(20-41)13-28(37)34(31)46-30-16-27(35(44)38-8-9-40)15-29(33(30)43)39(32(42)7-6-22-4-2-3-5-22)21-36-17-23-10-24(18-36)12-25(11-23)19-36/h13-14,16,20,22-25,29-30,33,40,43H,2-12,15,17-19,21H2,1H3,(H,38,44)/t23?,24?,25?,29-,30+,33+,36?/m1/s1
SMILES: CC(=O)C1=CC=C(C=C1)NC(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)O)C34CC4
InChI: InChI=1S/C19H19NO4/c1-10(21)11-2-4-12(5-3-11)20-17(22)15-13-6-7-14(16(15)18(23)24)19(13)8-9-19/h2-7,13-16H,8-9H2,1H3,(H,20,22)(H,23,24)/t13-,14+,15-,16+/m1/s1
SMILES: CCCC(CCC)OC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)O
InChI: InChI=1S/C29H40F2O7/c1-6-8-18(9-7-2)37-25(36)38-29(24(34)35)16(3)12-19-20-14-22(30)21-13-17(32)10-11-26(21,4)28(20,31)23(33)15-27(19,29)5/h10-11,13,16,18-20,22-23,33H,6-9,12,14-15H2,1-5H3,(H,34,35)/t16-,19+,20+,22+,23+,26+,27+,28+,29+/m1/s1
SMILES: CC/C=C(/C1=CSC(=N1)NC(=O)OC(C)(C)C)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSC4=NNN=C4)C(=O)OC(C5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C36H37N7O6S3/c1-5-12-24(25-20-52-34(38-25)40-35(47)49-36(2,3)4)30(44)39-27-31(45)43-28(23(19-51-32(27)43)18-50-26-17-37-42-41-26)33(46)48-29(21-13-8-6-9-14-21)22-15-10-7-11-16-22/h6-17,20,27,29,32H,5,18-19H2,1-4H3,(H,39,44)(H,37,41,42)(H,38,40,47)/b24-12-/t27-,32-/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)C#C)O.C(=O)(N)NO
InChI: InChI=1S/C11H12N2O4.CH4N2O2/c1-3-8-7(14)4-9(17-8)13-5-6(2)10(15)12-11(13)16;2-1(4)3-5/h1,5,7-9,14H,4H2,2H3,(H,12,15,16);5H,(H3,2,3,4)/t7-,8+,9+;/m0./s1
SMILES: C[C@@H]1CC2=C(C=CC(=C2)O)[C@@H]3[C@@H]1[C@@H]4C[C@@H]([C@@H]([C@]4(CC3)C)O)Br
InChI: InChI=1S/C19H25BrO2/c1-10-7-11-8-12(21)3-4-13(11)14-5-6-19(2)15(17(10)14)9-16(20)18(19)22/h3-4,8,10,14-18,21-22H,5-7,9H2,1-2H3/t10-,14-,15+,16+,17-,18+,19+/m1/s1
SMILES: C[C@@H]1[C@@H](N([C@@H]([C@@H](C1O)C)C2=CC=CC=C2)C)C3=CC=CC=C3
InChI: InChI=1S/C20H25NO/c1-14-18(16-10-6-4-7-11-16)21(3)19(15(2)20(14)22)17-12-8-5-9-13-17/h4-15,18-20,22H,1-3H3/t14-,15+,18-,19+,20?
SMILES: CC(C)(C)C(=O)[C@H]1[C@H](C([C@@H]2[NH+]1C=CC3=CC=CC=C23)(C#N)C#N)C4=CC(=CC=C4)F
InChI: InChI=1S/C25H22FN3O/c1-24(2,3)23(30)21-20(17-8-6-9-18(26)13-17)25(14-27,15-28)22-19-10-5-4-7-16(19)11-12-29(21)22/h4-13,20-22H,1-3H3/p+1/t20-,21-,22-/m1/s1
SMILES: CCOC(=O)NC(=N[C@H]1C=C(O[C@H]([C@@H]1NC(=O)C)[C@@H]([C@@H](CO)O)O)C(=O)O)N
InChI: InChI=1S/C15H24N4O9/c1-3-27-15(26)19-14(16)18-7-4-9(13(24)25)28-12(10(7)17-6(2)21)11(23)8(22)5-20/h4,7-8,10-12,20,22-23H,3,5H2,1-2H3,(H,17,21)(H,24,25)(H3,16,18,19,26)/t7-,8+,10+,11+,12+/m0/s1
SMILES: CC1=C2C(=CC=C1)[C@]3([C@H]4[C@H]([C@@H]5N3CCC5)C(=O)N(C4=O)C6=CC=CC=C6C(F)(F)F)C(=O)N2
InChI: InChI=1S/C24H20F3N3O3/c1-12-6-4-8-14-19(12)28-22(33)23(14)18-17(16-10-5-11-29(16)23)20(31)30(21(18)32)15-9-3-2-7-13(15)24(25,26)27/h2-4,6-9,16-18H,5,10-11H2,1H3,(H,28,33)/t16-,17+,18+,23+/m1/s1
SMILES: COC1=CC(=CC(=C1)C(=O)N[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)S[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)NC(=O)C4=CC(=CC(=C4)OC)OC)O)CO)O)OC
InChI: InChI=1S/C30H40N2O14S/c1-41-15-5-13(6-16(9-15)42-2)27(39)31-21-23(35)19(11-33)45-29(25(21)37)47-30-26(38)22(24(36)20(12-34)46-30)32-28(40)14-7-17(43-3)10-18(8-14)44-4/h5-10,19-26,29-30,33-38H,11-12H2,1-4H3,(H,31,39)(H,32,40)/t19-,20-,21+,22+,23+,24+,25-,26-,29+,30+/m1/s1
SMILES: C1=CC=C2C(=C1)[C@@]3([C@H]4[C@@H]([C@H]([NH2+]3)CC5=CC(=C(C=C5)O)O)C(=O)N(C4=O)C6=CC=C(C=C6)Cl)C(=O)N2
InChI: InChI=1S/C26H20ClN3O5/c27-14-6-8-15(9-7-14)30-23(33)21-18(11-13-5-10-19(31)20(32)12-13)29-26(22(21)24(30)34)16-3-1-2-4-17(16)28-25(26)35/h1-10,12,18,21-22,29,31-32H,11H2,(H,28,35)/p+1/t18-,21-,22+,26-/m1/s1
SMILES: CCCC[C@@H](C)CC(=O)O[C@H]1CCCO[C@]12[C@@]3([C@H](CCCO3)OC(=O)C[C@H](C)CCCC)OCCO2
InChI: InChI=1S/C28H48O8/c1-5-7-11-21(3)19-25(29)35-23-13-9-15-31-27(23)28(34-18-17-33-27)24(14-10-16-32-28)36-26(30)20-22(4)12-8-6-2/h21-24H,5-20H2,1-4H3/t21-,22-,23+,24+,27-,28-/m1/s1
SMILES: CC1=CC=[N+](C=C1)[C@H]2[C@H]([C@@H](C(=S)N[C@@]2(C3CC3)O)C#N)C4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C21H20N4O3S/c1-13-8-10-24(11-9-13)19-18(14-2-6-16(7-3-14)25(27)28)17(12-22)20(29)23-21(19,26)15-4-5-15/h2-3,6-11,15,17-19,26H,4-5H2,1H3/p+1/t17-,18-,19-,21-/m0/s1
SMILES: C[C@@]12C(CCC3([C@]14[C@H](O4)C(=O)OC3C5=COC=C5)C)[C@@]67COC(=O)C[C@@H]6OC(C7CC2=O)(C)C
InChI: InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14?,15?,17-,19?,20+,23?,24-,25+,26+/m0/s1
SMILES: CC[C@@H]1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-]
InChI: InChI=1S/C19H26N2O4S/c1-2-10-7-8-13-14(9-10)26-18(15(13)16(20)22)21-17(23)11-5-3-4-6-12(11)19(24)25/h10-12H,2-9H2,1H3,(H2,20,22)(H,21,23)(H,24,25)/p-1/t10-,11+,12+/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CO)CO)O
InChI: InChI=1S/C11H16N2O6/c1-5-2-13(11(18)12-9(5)17)10-8(16)6(3-14)7(4-15)19-10/h2,6-8,10,14-16H,3-4H2,1H3,(H,12,17,18)/t6-,7-,8+,10-/m1/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=C(C=C(C=C4)O)Cl)C5=CC=C(C=C5)Cl)NC6=C(C=C(C=N6)C(F)(F)F)Cl)[C@@H]7[C@H]1C(=O)N(C7=O)C8=CC=C(C=C8)I
InChI: InChI=1S/C38H25Cl3F3IN4O5/c39-19-3-1-17(2-4-19)37-27(34(52)49(36(37)54)47-32-29(41)13-18(16-46-32)38(42,43)44)15-26-23(31(37)24-10-9-22(50)14-28(24)40)11-12-25-30(26)35(53)48(33(25)51)21-7-5-20(45)6-8-21/h1-11,13-14,16,25-27,30-31,50H,12,15H2,(H,46,47)/t25-,26+,27-,30-,31+,37+/m0/s1
SMILES: CN(C)C(=O)NCC#CC1=CC=C(C=C1)N2C([C@H](C2=O)CC[C@@H](C3=CC=C(C=C3)F)O)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI: InChI=1S/C36H38FN3O10/c1-39(2)36(48)38-19-3-4-20-5-13-24(14-6-20)40-28(26(33(40)45)17-18-27(41)21-7-11-23(37)12-8-21)22-9-15-25(16-10-22)49-35-31(44)29(42)30(43)32(50-35)34(46)47/h5-16,26-32,35,41-44H,17-19H2,1-2H3,(H,38,48)(H,46,47)/t26-,27+,28?,29+,30+,31-,32+,35-/m1/s1
SMILES: C1=CC2=C(C=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)NC=C2CC#N
InChI: InChI=1S/C16H18N2O6/c17-4-3-8-6-18-11-5-9(1-2-10(8)11)23-16-15(22)14(21)13(20)12(7-19)24-16/h1-2,5-6,12-16,18-22H,3,7H2/t12-,13-,14+,15-,16-/m1/s1
SMILES: C/C=C(\C)/[C@H](C[C@H]1C(=CCC2[C@@]1(CCCC2(C)C)C)CO)O
InChI: InChI=1S/C20H34O2/c1-6-14(2)17(22)12-16-15(13-21)8-9-18-19(3,4)10-7-11-20(16,18)5/h6,8,16-18,21-22H,7,9-13H2,1-5H3/b14-6+/t16-,17-,18?,20+/m0/s1
SMILES: C[C@@H]1CC(=O)[C@@H]([C@@H]1C[N+](=O)[O-])CC(=O)OCC(=O)NC2=CC3=C(CCC3)C=C2
InChI: InChI=1S/C20H24N2O6/c1-12-7-18(23)16(17(12)10-22(26)27)9-20(25)28-11-19(24)21-15-6-5-13-3-2-4-14(13)8-15/h5-6,8,12,16-17H,2-4,7,9-11H2,1H3,(H,21,24)/t12-,16-,17-/m1/s1
SMILES: CCOC(=O)[C@]1(C[C@H]1[C@H]2CC(=NO2)C)NC(=O)NC3=CC=CC=C3
InChI: InChI=1S/C17H21N3O4/c1-3-23-15(21)17(10-13(17)14-9-11(2)20-24-14)19-16(22)18-12-7-5-4-6-8-12/h4-8,13-14H,3,9-10H2,1-2H3,(H2,18,19,22)/t13-,14+,17+/m0/s1
SMILES: CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC=CC=C45
InChI: InChI=1S/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3/t12-,13+,16+,19+/m1/s1
SMILES: CCCCCCCC[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI: InChI=1S/C14H28O5/c1-2-3-4-5-6-7-8-10-12(16)14(18)13(17)11(9-15)19-10/h10-18H,2-9H2,1H3/t10-,11-,12-,13-,14-/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N3CCOCC3
InChI: InChI=1S/C18H25ClN2O4S/c1-13-4-2-3-5-16(13)20-18(22)14-6-7-15(19)17(12-14)26(23,24)21-8-10-25-11-9-21/h6-7,12-13,16H,2-5,8-11H2,1H3,(H,20,22)/t13-,16+/m0/s1
SMILES: C[C@@]12CC[C@H]3[C@@H]([C@H]1CC[C@H]2OC4(C(=O)C5=CC=CC=C5C4=O)O)CCC6=CC(=O)CC[C@@H]36
InChI: InChI=1S/C27H30O5/c1-26-13-12-18-17-9-7-16(28)14-15(17)6-8-19(18)22(26)10-11-23(26)32-27(31)24(29)20-4-2-3-5-21(20)25(27)30/h2-5,14,17-19,22-23,31H,6-13H2,1H3/t17-,18-,19+,22-,23-,26-/m1/s1
SMILES: C[NH+](C)[C@@H](CNC(=O)CCN1C(=O)[C@@H]2CCCC[C@@H]2C1=O)C3=CC=CC=C3OC
InChI: InChI=1S/C22H31N3O4/c1-24(2)18(17-10-6-7-11-19(17)29-3)14-23-20(26)12-13-25-21(27)15-8-4-5-9-16(15)22(25)28/h6-7,10-11,15-16,18H,4-5,8-9,12-14H2,1-3H3,(H,23,26)/p+1/t15-,16+,18-/m0/s1
SMILES: CCOC1=CC2=C(C=C1)N=C(S2)SCC(=O)N[C@H]3CCCC[C@@H]3C
InChI: InChI=1S/C18H24N2O2S2/c1-3-22-13-8-9-15-16(10-13)24-18(20-15)23-11-17(21)19-14-7-5-4-6-12(14)2/h8-10,12,14H,3-7,11H2,1-2H3,(H,19,21)/t12-,14-/m0/s1
SMILES: C1=NC(=O)NC(=C1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N
InChI: InChI=1S/C9H13N3O5/c10-8-3(1-11-9(16)12-8)7-6(15)5(14)4(2-13)17-7/h1,4-7,13-15H,2H2,(H3,10,11,12,16)/t4-,5-,6-,7+/m1/s1
SMILES: CC[C@H](C)CC(=O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC(=O)C[C@@H](C)CC)OC(=O)C[C@@H](C)CC)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)COC(=O)C
InChI: InChI=1S/C32H54O15/c1-8-17(4)11-23(36)43-27-22(15-41-20(7)35)42-31(47-32(16-34)30(40)26(39)21(14-33)46-32)29(45-25(38)13-19(6)10-3)28(27)44-24(37)12-18(5)9-2/h17-19,21-22,26-31,33-34,39-40H,8-16H2,1-7H3/t17-,18-,19-,21+,22+,26+,27+,28-,29+,30-,31+,32-/m0/s1
SMILES: CC(=O)O[C@H]1C=C2[C@]([C@H](CCC2(C)C)O)([C@@]3([C@@]1(O[C@@](CC3=O)(C)C=C)C)O)C
InChI: InChI=1S/C22H32O6/c1-8-19(5)12-16(25)22(26)20(6)14(18(3,4)10-9-15(20)24)11-17(27-13(2)23)21(22,7)28-19/h8,11,15,17,24,26H,1,9-10,12H2,2-7H3/t15-,17-,19-,20+,21+,22-/m0/s1
SMILES: CC(=O)O[C@H]1CCN2[C@H]1CC[C@@H](C2)NC(=O)OC(C)(C)C
InChI: InChI=1S/C15H26N2O4/c1-10(18)20-13-7-8-17-9-11(5-6-12(13)17)16-14(19)21-15(2,3)4/h11-13H,5-9H2,1-4H3,(H,16,19)/t11-,12-,13-/m0/s1
SMILES: CC(C)(C)OC(=O)N1[C@H]([C@@H](OC1=O)CO[Si](C)(C)C(C)(C)C)COCC2=CC=CC=C2
InChI: InChI=1S/C23H37NO6Si/c1-22(2,3)30-21(26)24-18(15-27-14-17-12-10-9-11-13-17)19(29-20(24)25)16-28-31(7,8)23(4,5)6/h9-13,18-19H,14-16H2,1-8H3/t18-,19-/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC(=O)C)C(=O)N)OC(=O)C)OC(=O)N)COC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C25H35N3O17/c1-8(29)28-15-17(39-11(4)32)16(38-10(3)31)14(7-37-9(2)30)42-23(15)44-21-19(45-25(27)36)18(40-12(5)33)20(22(26)35)43-24(21)41-13(6)34/h14-21,23-24H,7H2,1-6H3,(H2,26,35)(H2,27,36)(H,28,29)/t14-,15-,16-,17-,18+,19+,20+,21-,23+,24+/m1/s1