EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1=C(C=C(C=C1)N2[C@H]3CS(=O)(=O)C[C@@H]3N(C2=O)C4=CC=CC=C4C)Cl
InChI: InChI=1S/C19H19ClN2O3S/c1-12-7-8-14(9-15(12)20)21-17-10-26(24,25)11-18(17)22(19(21)23)16-6-4-3-5-13(16)2/h3-9,17-18H,10-11H2,1-2H3/t17-,18-/m0/s1
SMILES: C[C@H]([C@H]1[C@H](ON([C@H]1C(=O)NCCCN(C)C2=CC=CC=C2)CC3=CC(=CC=C3)C#CCCCCl)CO)O
InChI: InChI=1S/C29H38ClN3O4/c1-22(35)27-26(21-34)37-33(20-24-13-9-12-23(19-24)11-5-4-8-16-30)28(27)29(36)31-17-10-18-32(2)25-14-6-3-7-15-25/h3,6-7,9,12-15,19,22,26-28,34-35H,4,8,10,16-18,20-21H2,1-2H3,(H,31,36)/t22-,26-,27+,28-/m1/s1
SMILES: C1C[C@@H]2CCN([C@@H]2[C@H](C1)Cl)CC3=CC4=C(C=C3I)OCO4
InChI: InChI=1S/C16H19ClINO2/c17-12-3-1-2-10-4-5-19(16(10)12)8-11-6-14-15(7-13(11)18)21-9-20-14/h6-7,10,12,16H,1-5,8-9H2/t10-,12+,16+/m1/s1
SMILES: CCOC(=O)[C@@]1(C[C@@H]1CN(CCO)CCO)C2=CC=CC=C2.C(=C/C(=O)O)\C(=O)O
InChI: InChI=1S/C17H25NO4.C4H4O4/c1-2-22-16(21)17(14-6-4-3-5-7-14)12-15(17)13-18(8-10-19)9-11-20;5-3(6)1-2-4(7)8/h3-7,15,19-20H,2,8-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-,17+;/m1./s1
SMILES: COC1=CC=C(C=C1)C(=O)COC(=O)CCN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C20H21NO6/c1-26-14-8-6-13(7-9-14)17(22)12-27-18(23)10-11-21-19(24)15-4-2-3-5-16(15)20(21)25/h2-3,6-9,15-16H,4-5,10-12H2,1H3/t15-,16+
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)C5=CC=C(C=C5)N6CCOCC6)C7=CC=CC(=C7O)CC=C
InChI: InChI=1S/C36H34N2O6/c1-3-5-21-6-4-7-25(34(21)41)30-24-12-13-26-31(27(24)19-28-29(39)18-20(2)33(40)32(28)30)36(43)38(35(26)42)23-10-8-22(9-11-23)37-14-16-44-17-15-37/h3-4,6-12,18,26-27,30-31,41H,1,5,13-17,19H2,2H3/t26-,27+,30+,31-/m0/s1
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@H]([C@H]([C@@H](O3)COP(=O)(CP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]4[C@@H]([C@@H]([C@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O)N
InChI: InChI=1S/C21H30N10O18P4/c22-16-10-18(26-3-24-16)30(5-28-10)20-14(34)12(32)8(46-20)1-44-50(36,37)7-51(38,39)48-53(42,43)49-52(40,41)45-2-9-13(33)15(35)21(47-9)31-6-29-11-17(23)25-4-27-19(11)31/h3-6,8-9,12-15,20-21,32-35H,1-2,7H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H2,22,24,26)(H2,23,25,27)/t8-,9-,12-,13-,14-,15-,20-,21-/m0/s1
SMILES: CC1[C@H](CC(=C/C=C/2\CCC[C@]3([C@@H]2CC[C@@H]3[C@H](C)CC#CC(C)(C)O)C)C[C@@H]1O)O
InChI: InChI=1S/C27H42O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h10-11,18-19,22-25,28-30H,7-9,12-13,15-17H2,1-5H3/b20-10?,21-11+/t18-,19?,22-,23-,24+,25+,27-/m1/s1
SMILES: C[C@H](CCC(=O)OC)[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)OCCBr)C)O)C
InChI: InChI=1S/C27H45BrO4/c1-17(5-8-24(30)31-4)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(32-14-13-28)15-18(26)16-23(25)29/h17-23,25,29H,5-16H2,1-4H3/t17-,18+,19+,20-,21+,22+,23-,25+,26+,27-/m1/s1
SMILES: CCC1=NOC(=C1)C2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=C(N=C43)NCCNC5=CC=CC=N5)NCC(C6=CC=CC=C6)C7=CC=CC=C7)O)O
InChI: InChI=1S/C35H37N9O4/c1-2-24-19-26(48-43-24)31-29(45)30(46)34(47-31)44-21-40-28-32(39-20-25(22-11-5-3-6-12-22)23-13-7-4-8-14-23)41-35(42-33(28)44)38-18-17-37-27-15-9-10-16-36-27/h3-16,19,21,25,29-31,34,45-46H,2,17-18,20H2,1H3,(H,36,37)(H2,38,39,41,42)/t29-,30+,31?,34+/m0/s1
SMILES: C[C@@H]1C[C@H]1C(=O)OCC(=O)N[C@@H](C2=CC=CC=C2)C3=CC=C(C=C3)OC(F)F
InChI: InChI=1S/C21H21F2NO4/c1-13-11-17(13)20(26)27-12-18(25)24-19(14-5-3-2-4-6-14)15-7-9-16(10-8-15)28-21(22)23/h2-10,13,17,19,21H,11-12H2,1H3,(H,24,25)/t13-,17-,19+/m1/s1
SMILES: C[C@@H](C(=O)N[C@@H](CCC(=O)OC)C(=O)N)NC(=O)CN[C@@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O
InChI: InChI=1S/C19H33N5O10/c1-8(18(31)24-10(17(20)30)4-5-13(28)33-3)22-12(27)6-21-14-15(23-9(2)26)19(32)34-11(7-25)16(14)29/h8,10-11,14-16,19,21,25,29,32H,4-7H2,1-3H3,(H2,20,30)(H,22,27)(H,23,26)(H,24,31)/t8-,10-,11+,14-,15+,16+,19?/m0/s1
SMILES: C[C@]12CCC(=O)N(C1CC[C@@H]3[C@@H]2CC[C@]\4([C@H]3CC/C4=C\Cl)C)C
InChI: InChI=1S/C20H30ClNO/c1-19-10-8-16-14(15(19)6-4-13(19)12-21)5-7-17-20(16,2)11-9-18(23)22(17)3/h12,14-17H,4-11H2,1-3H3/b13-12+/t14-,15-,16-,17?,19+,20+/m0/s1
SMILES: COCC1=CC=CC(=C1)CC(/C=C/[C@H]2CCC(=O)[C@@H]2CCSCCCC(=O)O)O
InChI: InChI=1S/C23H32O5S/c1-28-16-18-5-2-4-17(14-18)15-20(24)9-7-19-8-10-22(25)21(19)11-13-29-12-3-6-23(26)27/h2,4-5,7,9,14,19-21,24H,3,6,8,10-13,15-16H2,1H3,(H,26,27)/b9-7+/t19-,20?,21+/m0/s1
SMILES: C[C@H](C[C@H]([C@H](CC(C)C)C(=C)COC(=O)C(C)(C)C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\Br)C
InChI: InChI=1S/C28H47BrO3/c1-18(2)14-22(20(4)17-32-26(31)27(5,6)7)25(30)15-19(3)23-11-12-24-21(16-29)10-9-13-28(23,24)8/h16,18-19,22-25,30H,4,9-15,17H2,1-3,5-8H3/b21-16+/t19-,22-,23-,24+,25-,28-/m1/s1
SMILES: CC1(O[C@H]2[C@@H](O1)[C@@H](O[C@@H]2C(=O)NC(C)(C)CO)N3C=NC4=C(N=CN=C43)NCCC5=CN(C6=CC=CC=C65)CC7=CC=C(C=C7)Cl)C
InChI: InChI=1S/C34H38ClN7O5/c1-33(2,17-43)40-31(44)27-26-28(47-34(3,4)46-26)32(45-27)42-19-39-25-29(37-18-38-30(25)42)36-14-13-21-16-41(24-8-6-5-7-23(21)24)15-20-9-11-22(35)12-10-20/h5-12,16,18-19,26-28,32,43H,13-15,17H2,1-4H3,(H,40,44)(H,36,37,38)/t26-,27+,28-,32-/m1/s1
SMILES: CN(C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O
InChI: InChI=1S/C11H15N5O5/c1-15(20)9-6-10(13-3-12-9)16(4-14-6)11-8(19)7(18)5(2-17)21-11/h3-5,7-8,11,17-20H,2H2,1H3/t5-,7-,8-,11-/m1/s1
SMILES: C1CCC(CC1)[C@H](C(=O)O)N2C[C@@H]([C@H](C2)C3=CC(=CC=C3)F)CN4CCC(CC4)C5=CC(=NN5)C6=CC=C(C=C6)Cl
InChI: InChI=1S/C33H40ClFN4O2/c34-27-11-9-22(10-12-27)30-18-31(37-36-30)23-13-15-38(16-14-23)19-26-20-39(21-29(26)25-7-4-8-28(35)17-25)32(33(40)41)24-5-2-1-3-6-24/h4,7-12,17-18,23-24,26,29,32H,1-3,5-6,13-16,19-21H2,(H,36,37)(H,40,41)/t26-,29+,32+/m0/s1
SMILES: C[C@H]1[C@@H]2C=C[C@]3(N2C(=O)OC(C)(C)C)COC(=O)C3=C1O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C21H33NO5Si/c1-13-14-10-11-21(22(14)18(24)26-19(2,3)4)12-25-17(23)15(21)16(13)27-28(8,9)20(5,6)7/h10-11,13-14H,12H2,1-9H3/t13-,14-,21-/m0/s1
SMILES: CN1C(=NN(C1=S)[C@H]2CC(=O)[C@H]3OC[C@H]2O3)C4=CC=CC=C4Cl
InChI: InChI=1S/C15H14ClN3O3S/c1-18-13(8-4-2-3-5-9(8)16)17-19(15(18)23)10-6-11(20)14-21-7-12(10)22-14/h2-5,10,12,14H,6-7H2,1H3/t10-,12+,14-/m0/s1
SMILES: C[C@@H]1[C@@](O1)(C)C(=O)N2[C@@H]3C[C@H]4CC[C@@]3(C4(C)C)C(=O)N2C5=CC=CC=C5
InChI: InChI=1S/C21H26N2O3/c1-13-20(4,26-13)17(24)23-16-12-14-10-11-21(16,19(14,2)3)18(25)22(23)15-8-6-5-7-9-15/h5-9,13-14,16H,10-12H2,1-4H3/t13-,14-,16-,20+,21+/m1/s1
SMILES: CC[C@@H]1[C@@]2(C([C@H](C(=O)[C@@H](C[C@]([C@@H](CC(=O)[C@](C(=O)O1)(C)F)OC3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OCC#CC4=CC=C(S4)C5=NN(N=N5)CC(=O)OC)C)C)NC(=O)O2)C
InChI: InChI=1S/C40H55FN6O12S/c1-11-28-40(7)33(42-37(53)59-40)23(4)31(50)21(2)19-38(5,55-16-12-13-24-14-15-26(60-24)34-43-45-47(44-34)20-30(49)54-10)29(18-27(48)39(6,41)36(52)58-28)57-35-32(51)25(46(8)9)17-22(3)56-35/h14-15,21-23,25,28-29,32-33,35,51H,11,16-20H2,1-10H3,(H,42,53)/t21-,22-,23+,25+,28-,29-,32-,33?,35?,38+,39+,40-/m1/s1
SMILES: C[C@H]1CC[C@H]([C@@H](C1)OC(=O)C[NH+]2CCOCC2)C(C)C
InChI: InChI=1S/C16H29NO3/c1-12(2)14-5-4-13(3)10-15(14)20-16(18)11-17-6-8-19-9-7-17/h12-15H,4-11H2,1-3H3/p+1/t13-,14-,15+/m0/s1
SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O
InChI: InChI=1S/C25H24O13/c1-34-12-4-2-11(3-5-12)14-9-35-16-7-13(6-15(26)20(16)21(14)30)37-25-24(33)23(32)22(31)17(38-25)10-36-19(29)8-18(27)28/h2-7,9,17,22-26,31-33H,8,10H2,1H3,(H,27,28)/t17-,22-,23+,24-,25-/m1/s1
SMILES: CC1=C2[C@@H]3[C@@H]([C@@]4(CC[C@@H]5[C@H]([C@H]4[C@H]6[C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C7=CC=CC=C7)NC(=O)C8=CC=CC=C8)O)O[C@H](O6)C9=CC=CC=C9)O5)C)OC(O3)(C)C
InChI: InChI=1S/C45H51NO9/c1-25-30(51-40(49)34(47)33(26-16-10-7-11-17-26)46-39(48)27-18-12-8-13-19-27)24-45-37(52-41(55-45)28-20-14-9-15-21-28)32-35-29(50-35)22-23-44(32,6)38-36(31(25)42(45,2)3)53-43(4,5)54-38/h7-21,29-30,32-38,41,47H,22-24H2,1-6H3,(H,46,48)/t29-,30+,32+,33+,34-,35-,36-,37+,38+,41+,44-,45-/m1/s1
SMILES: CCOC(C)OC(C)(C)C#CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CCC[C@@H]2O)C
InChI: InChI=1S/C22H38O3/c1-7-24-17(3)25-21(4,5)14-8-10-16(2)18-12-13-19-20(23)11-9-15-22(18,19)6/h16-20,23H,7,9-13,15H2,1-6H3/t16-,17?,18-,19+,20+,22-/m1/s1
SMILES: C1C2C3=CC=CC=C3C([C@@]14[C@H](C=CC4=O)O)C5=CC=CC=C25
InChI: InChI=1S/C20H16O2/c21-17-9-10-18(22)20(17)11-16-12-5-1-3-7-14(12)19(20)15-8-4-2-6-13(15)16/h1-10,16-17,19,21H,11H2/t16?,17-,19?,20+/m0/s1
SMILES: C1=NC2=C(N=C(N=C2N1[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)F)N
InChI: InChI=1S/C10H13FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)/t3-,5-,6+,9-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)C(=O)[C@@H]1CCC[C@@]1(O)[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C18H38O2Si2/c1-16(2,3)21(7,8)15(19)14-12-11-13-18(14,20)22(9,10)17(4,5)6/h14,20H,11-13H2,1-10H3/t14-,18+/m0/s1
SMILES: C1CS(=O)(=O)[C@H]([C@@H]1S(=O)(=O)O)S(=O)(=O)C2=CC=CC=C2
InChI: InChI=1S/C10H12O7S3/c11-18(12)7-6-9(20(15,16)17)10(18)19(13,14)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,15,16,17)/t9-,10+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C
InChI: InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1
SMILES: CC1=CC=C(C=C1)[C@@H]\2[C@H](C(=O)N/[N+]2=C\C3=CC=C(C=C3)N(C)C)NC(=O)C4=CC=C(C=C4)F
InChI: InChI=1S/C26H25FN4O2/c1-17-4-8-19(9-5-17)24-23(28-25(32)20-10-12-21(27)13-11-20)26(33)29-31(24)16-18-6-14-22(15-7-18)30(2)3/h4-16,23-24H,1-3H3,(H-,28,29,32,33)/p+1/t23-,24-/m1/s1
SMILES: CCCC[C@H](C)C[C@@H](/C=C/[C@@H]1[C@H](C(=O)CC1O)CCCC/C=C/C(=O)O)O
InChI: InChI=1S/C22H36O5/c1-3-4-9-16(2)14-17(23)12-13-19-18(20(24)15-21(19)25)10-7-5-6-8-11-22(26)27/h8,11-13,16-19,21,23,25H,3-7,9-10,14-15H2,1-2H3,(H,26,27)/b11-8+,13-12+/t16-,17+,18+,19+,21?/m0/s1
SMILES: C1[C@H]2[C@@H]3[C@H]([C@@H]1[C@@H]4[C@H]2C(=O)N(C4=O)CC(=O)O)SC5=C([C@H]3C6=CC=C(C=C6)Br)SC(=O)N5
InChI: InChI=1S/C21H17BrN2O5S2/c22-8-3-1-7(2-4-8)12-13-9-5-10(16(13)30-18-17(12)31-21(29)23-18)15-14(9)19(27)24(20(15)28)6-11(25)26/h1-4,9-10,12-16H,5-6H2,(H,23,29)(H,25,26)/t9-,10-,12-,13-,14-,15+,16-/m0/s1
SMILES: C1CCN2CCC[C@H]([C@H]2C1)COC(=O)NS(=O)(=O)OC3=CC=CC=C3
InChI: InChI=1S/C17H24N2O5S/c20-17(18-25(21,22)24-15-8-2-1-3-9-15)23-13-14-7-6-12-19-11-5-4-10-16(14)19/h1-3,8-9,14,16H,4-7,10-13H2,(H,18,20)/t14-,16+/m0/s1
SMILES: CCC1(OC[C@@H](O1)[C@H]([C@H]2[C@@H]3[C@H]([C@@](O2)([C@H](CCC=C)O)O)OC(O3)(CC)CC)O[Si](C)(C)C(C)(C)C)CC
InChI: InChI=1S/C28H52O8Si/c1-11-16-17-20(29)28(30)24-23(33-27(14-4,15-5)35-24)22(34-28)21(36-37(9,10)25(6,7)8)19-18-31-26(12-2,13-3)32-19/h11,19-24,29-30H,1,12-18H2,2-10H3/t19-,20+,21-,22+,23-,24-,28+/m1/s1
SMILES: CC(=O)O[C@@H]1[C@H](OC(=O)[C@@]1(COCC2=CC=C(C=C2)OC)NC(=O)C3=CC=CC=C3)[C@H](CO[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C)OCC6=CC=C(C=C6)OC
InChI: InChI=1S/C48H53NO10Si/c1-34(50)58-44-43(59-46(52)48(44,49-45(51)37-16-10-7-11-17-37)33-55-30-35-22-26-38(53-5)27-23-35)42(56-31-36-24-28-39(54-6)29-25-36)32-57-60(47(2,3)4,40-18-12-8-13-19-40)41-20-14-9-15-21-41/h7-29,42-44H,30-33H2,1-6H3,(H,49,51)/t42-,43+,44+,48-/m0/s1
SMILES: CC(C)(C)N1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@@H]4[C@H]([C@H]3C5=C(C=C(C=C5)O)Cl)C(=O)N(C4=O)C(C)(C)C
InChI: InChI=1S/C28H33ClN2O5/c1-27(2,3)30-23(33)16-10-9-14-17(21(16)25(30)35)12-18-22(26(36)31(24(18)34)28(4,5)6)20(14)15-8-7-13(32)11-19(15)29/h7-9,11,16-18,20-22,32H,10,12H2,1-6H3/t16-,17+,18+,20+,21-,22+/m0/s1
SMILES: C[C@]12CC[C@](CC1=C3C=C[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C6=CC=CC=C6)C)(C)COC(=O)C7=CC=CC=C7
InChI: InChI=1S/C44H56O4/c1-39(2)34-20-23-44(7)35(42(34,5)22-21-36(39)48-38(46)31-16-12-9-13-17-31)19-18-32-33-28-40(3,24-25-41(33,4)26-27-43(32,44)6)29-47-37(45)30-14-10-8-11-15-30/h8-19,34-36H,20-29H2,1-7H3/t34-,35+,36-,40-,41+,42-,43+,44+/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1[NH+]2CCN(CC2)C(=O)C3=CC=CC4=CC=CC=C43
InChI: InChI=1S/C22H28N2O/c1-17-7-2-5-12-21(17)23-13-15-24(16-14-23)22(25)20-11-6-9-18-8-3-4-10-19(18)20/h3-4,6,8-11,17,21H,2,5,7,12-16H2,1H3/p+1/t17-,21-/m1/s1
SMILES: C[C@H]1[C@H](CC[C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@H]2[Se]C3=CC=CC=C3)OC(=O)C)C)OC(=O)C)OC(=O)CCl
InChI: InChI=1S/C24H31ClO9Se/c1-13-18(33-19(28)12-25)10-11-20(29-13)34-22-21(31-15(3)26)14(2)30-24(32-16(4)27)23(22)35-17-8-6-5-7-9-17/h5-9,13-14,18,20-24H,10-12H2,1-4H3/t13-,14+,18-,20-,21+,22-,23-,24?/m0/s1
SMILES: CN1C(=O)[C@@]2(C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]([C@@]2(C1=O)Cl)C5=CC(=C(C(=C5Br)Br)O)OC)C(=O)N(C4=O)C6=CC=C(C=C6)C=CC7=C(C=CC(=C7)OC)OC)Cl
InChI: InChI=1S/C38H32Br2Cl2N2O8/c1-43-35(48)37(41)17-25-22(29(38(37,42)36(43)49)24-16-27(52-4)32(45)31(40)30(24)39)12-13-23-28(25)34(47)44(33(23)46)20-9-6-18(7-10-20)5-8-19-15-21(50-2)11-14-26(19)51-3/h5-12,14-16,23,25,28-29,45H,13,17H2,1-4H3/t23-,25+,28-,29+,37+,38-/m0/s1
SMILES: CCOC(=O)[C@@H]1[C@@H](NC(=S)N[C@@]1(C(F)(F)F)O)C2=CC=C(C=C2)C
InChI: InChI=1S/C15H17F3N2O3S/c1-3-23-12(21)10-11(9-6-4-8(2)5-7-9)19-13(24)20-14(10,22)15(16,17)18/h4-7,10-11,22H,3H2,1-2H3,(H2,19,20,24)/t10-,11-,14+/m0/s1
SMILES: CC(C)CNC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)OP(N(C(C)C)C(C)C)OCCC#N)OCCCC[C]6[CH][CH][CH][CH]6
InChI: InChI=1S/C52H67N5O8P/c1-37(2)35-54-47-30-32-56(51(58)55-47)50-49(61-33-15-14-19-40-17-12-13-18-40)48(65-66(63-34-16-31-53)57(38(3)4)39(5)6)46(64-50)36-62-52(41-20-10-9-11-21-41,42-22-26-44(59-7)27-23-42)43-24-28-45(60-8)29-25-43/h9-13,17-18,20-30,32,37-39,46,48-50H,14-16,19,33-36H2,1-8H3,(H,54,55,58)/t46-,48-,49-,50-,66?/m1/s1
SMILES: C[C@]12CC[C@@H]3[C@@H]([C@H]1CC[C@H]2O)CCC4=C(C(=O)CC[C@]34C)Cl
InChI: InChI=1S/C19H27ClO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h11-13,16,22H,3-10H2,1-2H3/t11-,12-,13-,16-,18-,19+/m1/s1
SMILES: C[C@@H]1[C@@H]([C@H](C(=O)OC1C[C@@H](/C=C\C(C)[C@@H]([C@@H](C)/C=C(/C)\C[C@H](C)[C@H]([C@H](C)[C@H]([C@@H](C)/C=C\C=C)OC(=O)NC2=CC3=C(CC4=CC=CC=C43)C=C2)O)O)O)C)O
InChI: InChI=1S/C46H63NO8/c1-10-11-14-28(4)44(55-46(53)47-36-19-18-35-23-34-15-12-13-16-38(34)39(35)24-36)32(8)42(50)30(6)22-26(2)21-29(5)41(49)27(3)17-20-37(48)25-40-31(7)43(51)33(9)45(52)54-40/h10-21,24,27-33,37,40-44,48-51H,1,22-23,25H2,2-9H3,(H,47,53)/b14-11-,20-17-,26-21-/t27?,28-,29-,30-,31-,32-,33+,37+,40?,41-,42+,43-,44-/m0/s1
SMILES: CCOC(=O)C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](N1)CO)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C31H37NO6/c1-2-35-28(34)18-26-29(36-20-23-12-6-3-7-13-23)31(38-22-25-16-10-5-11-17-25)30(27(19-33)32-26)37-21-24-14-8-4-9-15-24/h3-17,26-27,29-33H,2,18-22H2,1H3/t26-,27-,29-,30+,31+/m0/s1
SMILES: CC(CCC=O)[C@@H]1CC[C@@]23[C@@]1(C2)CC[C@H]4[C@]3([C@@H](C[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)O)O)C
InChI: InChI=1S/C37H58O10/c1-20(9-8-16-38)23-10-15-37-19-36(23,37)14-11-25-34(6)13-12-27(45-22(3)40)33(4,5)26(34)17-28(35(25,37)7)47-32-31(43)30(42)29(41)24(46-32)18-44-21(2)39/h16,20,23-32,41-43H,8-15,17-19H2,1-7H3/t20?,23-,24+,25+,26-,27+,28+,29+,30-,31+,32-,34+,35-,36+,37+/m0/s1
SMILES: C[C@H]1C[C@H](C[C@@H]([C@H](/C(=C\C=C\CC(OC(=O)C[C@@H]([C@H](C1)C)O)[C@H](C)[C@H](C)C(=O)O)/C#N)O)C)C
InChI: InChI=1S/C27H43NO6/c1-16-11-17(2)13-19(4)26(31)22(15-28)9-7-8-10-24(20(5)21(6)27(32)33)34-25(30)14-23(29)18(3)12-16/h7-9,16-21,23-24,26,29,31H,10-14H2,1-6H3,(H,32,33)/b8-7+,22-9-/t16-,17+,18-,19-,20+,21-,23-,24?,26+/m0/s1
SMILES: CC1=C(C2=C(C3=C(C[C@H]([C@@H](C3=O)O)[C@@H]([C@@H]([C@H]([C@@H](C)O)O)O)OC)C=C2C=C1O)O)O
InChI: InChI=1S/C21H26O9/c1-7-12(23)6-10-4-9-5-11(21(30-3)20(29)16(25)8(2)22)17(26)19(28)14(9)18(27)13(10)15(7)24/h4,6,8,11,16-17,20-27,29H,5H2,1-3H3/t8-,11-,16+,17+,20-,21+/m1/s1
SMILES: C=CCO[C@@]12[C@H](CC(=NOCC3=CC=C(C=C3)[N+](=O)[O-])C4=C[C@@H]([C@H]([C@@H]([C@@H]41)C5=C(O2)C=CC(=C5)OCCN6CC6)CCCCO)CCCCO)N(CC7=CC=CC8=CC=CC=C87)C(=O)OCCOCC9=CC=CC=C9
InChI: InChI=1S/C59H68N4O11/c1-2-32-72-59-55(62(39-46-18-12-17-44-15-6-7-19-49(44)46)58(66)71-35-34-69-40-42-13-4-3-5-14-42)38-53(60-73-41-43-21-23-47(24-22-43)63(67)68)51-36-45(16-8-10-30-64)50(20-9-11-31-65)56(57(51)59)52-37-48(25-26-54(52)74-59)70-33-29-61-27-28-61/h2-7,12-15,17-19,21-26,36-37,45,50,55-57,64-65H,1,8-11,16,20,27-35,38-41H2/t45-,50+,55-,56+,57+,59+/m0/s1
SMILES: CC1=CC2=C([C@@H]([C@@H]([C@]3(C2=C(C(C3)O)C(C)C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=C1)OC
InChI: InChI=1S/C31H54O4Si2/c1-19(2)24-22(32)18-31(10)26(24)21-16-20(3)17-23(33-11)25(21)27(34-36(12,13)29(4,5)6)28(31)35-37(14,15)30(7,8)9/h16-17,19,22,27-28,32H,18H2,1-15H3/t22?,27-,28-,31+/m0/s1
SMILES: CCCC[Sn](CCCC)(CCCC)[C@]1(C[C@H]1[C@@H](C2CCCCC2)OCOC)[Si](C)(C)C
InChI: InChI=1S/C15H29O2Si.3C4H9.Sn/c1-16-11-17-15(12-8-6-5-7-9-12)13-10-14(13)18(2,3)4;3*1-3-4-2;/h12-13,15H,5-11H2,1-4H3;3*1,3-4H2,2H3;/t13-,15-;;;;/m1..../s1
SMILES: CN1CCC2=CC(=C(C=C2[C@@]13CC4=C([C@@H]3O)C5=C(C=C4)OCO5)OC)OC
InChI: InChI=1S/C21H23NO5/c1-22-7-6-12-8-16(24-2)17(25-3)9-14(12)21(22)10-13-4-5-15-19(27-11-26-15)18(13)20(21)23/h4-5,8-9,20,23H,6-7,10-11H2,1-3H3/t20-,21+/m0/s1
SMILES: CN(C)[C@@]12CC(=O)[C@@]3([C@H]1CCCC3)C=C2C4=CC=C(C=C4)C(=O)OC
InChI: InChI=1S/C21H25NO3/c1-22(2)21-13-18(23)20(11-5-4-6-17(20)21)12-16(21)14-7-9-15(10-8-14)19(24)25-3/h7-10,12,17H,4-6,11,13H2,1-3H3/t17-,20-,21-/m1/s1
SMILES: C[C@H]1CC(=O)[C@@]2([C@@H]1[C@@H]3CCC4=CC(=O)C=C([C@@]4([C@H]3CC2)C)C)C
InChI: InChI=1S/C21H28O2/c1-12-9-18(23)20(3)8-7-17-16(19(12)20)6-5-14-11-15(22)10-13(2)21(14,17)4/h10-12,16-17,19H,5-9H2,1-4H3/t12-,16+,17-,19-,20+,21-/m0/s1
SMILES: CC1=C(C(=O)N(C1=O)[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)COCC7=CC=CC=C7)COC(=O)C)OC(=O)C)OC(=O)C)C
InChI: InChI=1S/C52H57NO15/c1-32-33(2)50(58)53(49(32)57)43-46(65-36(5)56)44(64-35(4)55)42(31-60-34(3)54)66-51(43)68-45-41(30-59-26-37-18-10-6-11-19-37)67-52(63-29-40-24-16-9-17-25-40)48(62-28-39-22-14-8-15-23-39)47(45)61-27-38-20-12-7-13-21-38/h6-25,41-48,51-52H,26-31H2,1-5H3/t41-,42-,43-,44-,45-,46-,47+,48-,51+,52-/m1/s1
SMILES: C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=C(C=CC(=C3O)O)O)CCC=C2C)C
InChI: InChI=1S/C21H30O3/c1-13-6-5-7-18-20(13,3)11-10-14(2)21(18,4)12-15-16(22)8-9-17(23)19(15)24/h6,8-9,14,18,22-24H,5,7,10-12H2,1-4H3/t14-,18+,20+,21+/m0/s1
SMILES: C[C@]12CCC(=O)C=C1CCC3C2[C@H](C[C@]4(C3CC[C@@]4(COC(=O)C[C@@H](C[C@@H](CC(=O)O)O)O)O)C)O
InChI: InChI=1S/C27H40O9/c1-25-7-5-16(28)9-15(25)3-4-19-20-6-8-27(35,26(20,2)13-21(31)24(19)25)14-36-23(34)12-18(30)10-17(29)11-22(32)33/h9,17-21,24,29-31,35H,3-8,10-14H2,1-2H3,(H,32,33)/t17-,18+,19?,20?,21-,24?,25-,26-,27-/m0/s1
SMILES: CC1=C(C(=CC=C1)N2[C@H]3CS(=O)(=O)C[C@H]3N(C2=O)C4=CC=CC=C4Cl)C
InChI: InChI=1S/C19H19ClN2O3S/c1-12-6-5-9-15(13(12)2)21-17-10-26(24,25)11-18(17)22(19(21)23)16-8-4-3-7-14(16)20/h3-9,17-18H,10-11H2,1-2H3/t17-,18+/m0/s1
SMILES: CCCN(C[C@@]1(CC[C@@H]2[C@@]1(CCC=C(CC[C@@H](CC3=CC(=C2C=C3)C(=O)C4=CC=C(O4)C5=C(C=CC(=C5)C(F)(F)F)Cl)O)C)C)O)C(=O)OCC
InChI: InChI=1S/C40H47ClF3NO6/c1-5-20-45(37(48)50-6-2)24-39(49)19-17-32-29-13-10-26(21-28(46)12-9-25(3)8-7-18-38(32,39)4)22-30(29)36(47)35-16-15-34(51-35)31-23-27(40(42,43)44)11-14-33(31)41/h8,10-11,13-16,22-23,28,32,46,49H,5-7,9,12,17-21,24H2,1-4H3/t28-,32-,38-,39+/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)COC2=CC=CC=C2C#N
InChI: InChI=1S/C19H24N2O4/c1-13-7-3-5-9-16(13)21-19(23)14(2)25-18(22)12-24-17-10-6-4-8-15(17)11-20/h4,6,8,10,13-14,16H,3,5,7,9,12H2,1-2H3,(H,21,23)/t13-,14+,16+/m0/s1
SMILES: CC(C)(C)C(=O)C[C@H](C1=NO[C@@H]([C@H]1C2=CC=CC=C2)C3=CC=CC=C3)O
InChI: InChI=1S/C22H25NO3/c1-22(2,3)18(25)14-17(24)20-19(15-10-6-4-7-11-15)21(26-23-20)16-12-8-5-9-13-16/h4-13,17,19,21,24H,14H2,1-3H3/t17-,19+,21-/m1/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5(C4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C=O)O)O)O
InChI: InChI=1S/C29H42O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-8-28(13-30)16(10-17)3-4-19-18(28)6-7-27(2)22(15-9-21(32)37-12-15)20(31)11-29(19,27)36/h9,13-14,16-20,22-26,31,33-36H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19+,20-,22-,23-,24+,25+,26-,27+,28+,29?/m0/s1
SMILES: C[C@H]1CO[C@]2(O1)[C@@]3([C@@H]([C@@]3(C(=N2)N)C#N)C4=CC=CC=C4)C#N
InChI: InChI=1S/C16H14N4O2/c1-10-7-21-16(22-10)15(9-18)12(11-5-3-2-4-6-11)14(15,8-17)13(19)20-16/h2-6,10,12H,7H2,1H3,(H2,19,20)/t10-,12+,14+,15+,16-/m0/s1
SMILES: C1CCN(CC1)C(=O)C2=CC3=C(C=C2)N[C@H]([C@@H]4[C@@H]3C=CC4)C5=CC=C(C=C5)[N+](=O)[O-]
InChI: InChI=1S/C24H25N3O3/c28-24(26-13-2-1-3-14-26)17-9-12-22-21(15-17)19-5-4-6-20(19)23(25-22)16-7-10-18(11-8-16)27(29)30/h4-5,7-12,15,19-20,23,25H,1-3,6,13-14H2/t19-,20-,23-/m0/s1
SMILES: CC1CCCN1C(=O)[C@H]2[C@@H]([C@H](C=C(O2)C(=O)OC(C3=CC=CC=C3)C4=CC=CC=C4)NC(=O)OC(C)(C)C)NC(=O)C
InChI: InChI=1S/C32H39N3O7/c1-20-13-12-18-35(20)29(37)28-26(33-21(2)36)24(34-31(39)42-32(3,4)5)19-25(40-28)30(38)41-27(22-14-8-6-9-15-22)23-16-10-7-11-17-23/h6-11,14-17,19-20,24,26-28H,12-13,18H2,1-5H3,(H,33,36)(H,34,39)/t20?,24-,26+,28+/m0/s1
SMILES: CC1=C[C@@]2([C@]([C@@H]([NH2+]1)C3=CC=CC=C3)(C(=[NH+]C2(OC)OC)N)C#N)C#N
InChI: InChI=1S/C18H19N5O2/c1-12-9-16(10-19)17(11-20,15(21)23-18(16,24-2)25-3)14(22-12)13-7-5-4-6-8-13/h4-9,14,22H,1-3H3,(H2,21,23)/p+2/t14-,16-,17+/m0/s1
SMILES: C1C[C@H](CN(C1)CN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)C4=NC5=CC=CC=C5S4
InChI: InChI=1S/C21H23N3O2S/c25-20-15-7-1-2-8-16(15)21(26)24(20)13-23-11-5-6-14(12-23)19-22-17-9-3-4-10-18(17)27-19/h1-4,9-10,14-16H,5-8,11-13H2/t14-,15-,16+/m1/s1
SMILES: C1C=CC[C@H]2[C@H]1C(=O)N(C2=O)CC(=O)NC3=C(C(=C(C=C3)F)F)F
InChI: InChI=1S/C16H13F3N2O3/c17-10-5-6-11(14(19)13(10)18)20-12(22)7-21-15(23)8-3-1-2-4-9(8)16(21)24/h1-2,5-6,8-9H,3-4,7H2,(H,20,22)/t8-,9-/m0/s1
SMILES: CN(C)C1=CC=C(C=C1)C2=NN=NN2[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=S)NC5=CC(=CC(=C5)OC)OC
InChI: InChI=1S/C24H29N7O4S/c1-30(2)16-7-5-14(6-8-16)23-27-28-29-31(23)20-13-35-21-19(12-34-22(20)21)26-24(36)25-15-9-17(32-3)11-18(10-15)33-4/h5-11,19-22H,12-13H2,1-4H3,(H2,25,26,36)/t19-,20-,21+,22+/m0/s1
SMILES: CC(=O)C[C@@]1(CCC2=C([C@@H]1C(=O)C)C(=O)C3=C(C2=O)C(=CC=C3)O)O
InChI: InChI=1S/C19H18O6/c1-9(20)8-19(25)7-6-12-15(16(19)10(2)21)18(24)11-4-3-5-13(22)14(11)17(12)23/h3-5,16,22,25H,6-8H2,1-2H3/t16-,19+/m0/s1
SMILES: C1=NC2=C(N=C(N=C2N1[C@H]3[C@H]([C@@H]([C@H](S3)CO)O)F)N)N
InChI: InChI=1S/C10H13FN6O2S/c11-4-6(19)3(1-18)20-9(4)17-2-14-5-7(12)15-10(13)16-8(5)17/h2-4,6,9,18-19H,1H2,(H4,12,13,15,16)/t3-,4+,6-,9-/m1/s1
SMILES: CCOC(=O)N[C@H]1CC=C[C@@H]([C@H]1O)[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C15H29NO3Si/c1-7-19-14(18)16-11-9-8-10-12(13(11)17)20(5,6)15(2,3)4/h8,10-13,17H,7,9H2,1-6H3,(H,16,18)/t11-,12-,13-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)NP6(=O)OCC7(S6)CCCCC7
InChI: InChI=1S/C38H44N3O8PS/c1-26-23-41(36(43)39-35(26)42)34-22-32(40-50(44)48-25-37(51-50)20-8-5-9-21-37)33(49-34)24-47-38(27-10-6-4-7-11-27,28-12-16-30(45-2)17-13-28)29-14-18-31(46-3)19-15-29/h4,6-7,10-19,23,32-34H,5,8-9,20-22,24-25H2,1-3H3,(H,40,44)(H,39,42,43)/t32-,33+,34+,50?/m0/s1
SMILES: CC(=O)S[C@H]1CCOC(=O)[C@H]2[C@@H]1O[N+]3([C@@H]2CCCC3)CC4=CC=CC=C4
InChI: InChI=1S/C20H26NO4S/c1-14(22)26-17-10-12-24-20(23)18-16-9-5-6-11-21(16,25-19(17)18)13-15-7-3-2-4-8-15/h2-4,7-8,16-19H,5-6,9-13H2,1H3/q+1/t16-,17+,18-,19-,21?/m1/s1
SMILES: C1=CC=C(C=C1)CC[C@@H]2[C@H]([C@H](N(C(=O)N2CC3=CC=CC=C3)CC4=CC(=C(C=C4)F)C#N)CC5=CC=CC=C5)O
InChI: InChI=1S/C34H32FN3O2/c35-30-18-16-28(20-29(30)22-36)24-38-32(21-26-12-6-2-7-13-26)33(39)31(19-17-25-10-4-1-5-11-25)37(34(38)40)23-27-14-8-3-9-15-27/h1-16,18,20,31-33,39H,17,19,21,23-24H2/t31-,32-,33-/m1/s1
SMILES: CC(C)[C@@H]\1CC[C@]2([C@@H](O2)CC[C@](/C=C/C[C@@](/C=C1)(C)O)(C)O)C
InChI: InChI=1S/C20H34O3/c1-15(2)16-7-12-18(3,21)10-6-11-19(4,22)13-9-17-20(5,23-17)14-8-16/h6-7,11-12,15-17,21-22H,8-10,13-14H2,1-5H3/b11-6+,12-7+/t16-,17-,18+,19+,20-/m0/s1
SMILES: CN1C(=O)C2=C3C4=CC=CC=C4NC3=C5C(=C2C1=O)C6=CC=CC=C6N5[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@@H]8C[C@H]([C@@H](CO8)N)O)OC)O)O
InChI: InChI=1S/C33H34N4O9/c1-36-31(41)24-22-14-7-3-5-9-17(14)35-26(22)27-23(25(24)32(36)42)15-8-4-6-10-18(15)37(27)33-29(40)28(39)30(43-2)20(46-33)13-45-21-11-19(38)16(34)12-44-21/h3-10,16,19-21,28-30,33,35,38-40H,11-13,34H2,1-2H3/t16-,19-,20-,21-,28-,29-,30-,33-/m1/s1
SMILES: COC1=CC(=CC2=C1OCO2)C[C@@H]3COC(=O)[C@H]3CC4=CC(=C(C(=C4)OC)OC)OC
InChI: InChI=1S/C23H26O8/c1-25-17-8-14(9-18(26-2)21(17)28-4)6-16-15(11-29-23(16)24)5-13-7-19(27-3)22-20(10-13)30-12-31-22/h7-10,15-16H,5-6,11-12H2,1-4H3/t15-,16+/m1/s1
SMILES: CC(C[N@@+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)C)COC(=O)CC/C=C/CCC(=O)OCC(C)C[N@@+]4(CCC5=CC(=C(C=C5[C@H]4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)C
InChI: InChI=1S/C60H84N2O14/c1-39(35-61(3)23-21-43-31-49(65-5)51(67-7)33-45(43)47(61)25-41-27-53(69-9)59(73-13)54(28-41)70-10)37-75-57(63)19-17-15-16-18-20-58(64)76-38-40(2)36-62(4)24-22-44-32-50(66-6)52(68-8)34-46(44)48(62)26-42-29-55(71-11)60(74-14)56(30-42)72-12/h15-16,27-34,39-40,47-48H,17-26,35-38H2,1-14H3/q+2/b16-15+/t39?,40?,47-,48-,61+,62+/m1/s1