EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC(=C1[C@@H]2C=C[C@H]1[C@H]3[C@H]2C(=O)N(C3=O)C4=CC(=CC=C4)Br)C
InChI: InChI=1S/C18H16BrNO2/c1-9(2)14-12-6-7-13(14)16-15(12)17(21)20(18(16)22)11-5-3-4-10(19)8-11/h3-8,12-13,15-16H,1-2H3/t12-,13+,15-,16-/m0/s1
SMILES: C[C@@H]1C[C@@H]2[C@H]3[C@](CCC[C@@]3([C@@]14C[C@@H]([C@@]5(O4)COC=C5)O)C)(C(=O)O2)C
InChI: InChI=1S/C20H28O5/c1-12-9-13-15-17(2,16(22)24-13)5-4-6-18(15,3)20(12)10-14(21)19(25-20)7-8-23-11-19/h7-8,12-15,21H,4-6,9-11H2,1-3H3/t12-,13-,14+,15+,17+,18+,19+,20-/m1/s1
SMILES: CCN1C2=CC=CC=C2C3=C1N=C(N=N3)SCC(=O)N[C@@H]4CCC[C@@H]([C@@H]4C)C
InChI: InChI=1S/C21H27N5OS/c1-4-26-17-11-6-5-9-15(17)19-20(26)23-21(25-24-19)28-12-18(27)22-16-10-7-8-13(2)14(16)3/h5-6,9,11,13-14,16H,4,7-8,10,12H2,1-3H3,(H,22,27)/t13-,14-,16+/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)CN2C[C@@H](OC3=CC=CC=C32)C(=O)OC
InChI: InChI=1S/C19H26N2O4/c1-13-7-3-4-8-14(13)20-18(22)12-21-11-17(19(23)24-2)25-16-10-6-5-9-15(16)21/h5-6,9-10,13-14,17H,3-4,7-8,11-12H2,1-2H3,(H,20,22)/t13-,14-,17-/m1/s1
SMILES: CC(=O)O[C@H]1[C@@H]([C@@H](O[C@@H]1C2=CC=CC=C2)[C@@H](CC(=O)OC)OC(=O)C)OC(=O)C
InChI: InChI=1S/C20H24O9/c1-11(21)26-15(10-16(24)25-4)18-20(28-13(3)23)19(27-12(2)22)17(29-18)14-8-6-5-7-9-14/h5-9,15,17-20H,10H2,1-4H3/t15-,17-,18+,19-,20-/m1/s1
SMILES: CC[C@](C)(C=C)OC1=C(C=CC(=C1)[C@@H]2[C@H](N=C(O2)C3=CC=C(C=C3)OC)C(=O)OC)OCC4=CC=CC=C4
InChI: InChI=1S/C31H33NO6/c1-6-31(3,7-2)38-26-19-23(15-18-25(26)36-20-21-11-9-8-10-12-21)28-27(30(33)35-5)32-29(37-28)22-13-16-24(34-4)17-14-22/h6,8-19,27-28H,1,7,20H2,2-5H3/t27-,28+,31-/m0/s1
SMILES: CC1=CC(=O)C2=C(C1=O)[C@H](C3=CC[C@H]4[C@@H]([C@@H]3C2)C(=O)NC4=O)C5=C(C=CC(=C5)OC(F)(F)F)O
InChI: InChI=1S/C24H18F3NO6/c1-9-6-17(30)15-8-13-11(3-4-12-19(13)23(33)28-22(12)32)18(20(15)21(9)31)14-7-10(2-5-16(14)29)34-24(25,26)27/h2-3,5-7,12-13,18-19,29H,4,8H2,1H3,(H,28,32,33)/t12-,13+,18+,19-/m0/s1
SMILES: COCCNC(=O)[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2CN3C=C(N=N3)C4=CC=CC=C4
InChI: InChI=1S/C20H27N5O2/c1-27-10-8-21-20(26)18-13-24-9-7-16(18)11-17(24)12-25-14-19(22-23-25)15-5-3-2-4-6-15/h2-6,14,16-18H,7-13H2,1H3,(H,21,26)/p+1/t16-,17-,18+/m1/s1
SMILES: C[C@@H]1[C@@H](OC(=O)N1C(=O)C/C=C/C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C20H19NO3/c1-15-19(17-12-6-3-7-13-17)24-20(23)21(15)18(22)14-8-11-16-9-4-2-5-10-16/h2-13,15,19H,14H2,1H3/b11-8+/t15-,19-/m1/s1
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)N)C)OC(=O)C
InChI: InChI=1S/C47H52N2O13/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)49-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(48)22-33-46(38,24-58-33)62-27(3)51)39(53)37(59-26(2)50)34(25)44(47,4)5/h7-21,31-33,35-38,40,52,57H,22-24,48H2,1-6H3,(H,49,54)/t31-,32+,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
SMILES: CC1([C@@H]2CC[C@]1([C@@H](C2)O)C[S@@](=O)/C=C\C(=O)OC)C
InChI: InChI=1S/C14H22O4S/c1-13(2)10-4-6-14(13,11(15)8-10)9-19(17)7-5-12(16)18-3/h5,7,10-11,15H,4,6,8-9H2,1-3H3/b7-5-/t10-,11-,14-,19+/m1/s1
SMILES: CC(=O)O[C@@H]1CO[C@@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=S)OC2=CC=CC=C2
InChI: InChI=1S/C18H21NO8S/c1-10(20)24-14-9-23-17(16(26-12(3)22)15(14)25-11(2)21)19-18(28)27-13-7-5-4-6-8-13/h4-8,14-17H,9H2,1-3H3,(H,19,28)/t14-,15-,16-,17+/m1/s1
SMILES: CCC(CC)(CCCC(C)[C@H]1CCC\2[C@@]1(CCC/C2=C/C=C/3\C[C@H](C[C@H](C3=C)O)O)C)O
InChI: InChI=1S/C29H48O3/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(30)19-27(31)21(23)4/h12-13,20,24-27,30-32H,4,6-11,14-19H2,1-3,5H3/b22-12-,23-13+/t20?,24-,25-,26?,27-,28-/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)COC(=O)[C@H](CC2=CC=CC=C2)NC(=O)N
InChI: InChI=1S/C20H29N3O4/c1-13-7-6-10-16(14(13)2)22-18(24)12-27-19(25)17(23-20(21)26)11-15-8-4-3-5-9-15/h3-5,8-9,13-14,16-17H,6-7,10-12H2,1-2H3,(H,22,24)(H3,21,23,26)/t13-,14-,16+,17+/m1/s1
SMILES: CC1(O[C@H]\2[C@@H](O1)O[C@@H](/C2=N/OCC3=CC=CC=C3)[C@@H](CC#CC(=O)OC)O)C
InChI: InChI=1S/C20H23NO7/c1-20(2)27-18-16(21-25-12-13-8-5-4-6-9-13)17(26-19(18)28-20)14(22)10-7-11-15(23)24-3/h4-6,8-9,14,17-19,22H,10,12H2,1-3H3/b21-16-/t14-,17-,18-,19-/m1/s1
SMILES: C[C@]12CC3=C(C=C1CCC[C@@H]2[C@H](C4=CN=CC=C4)O)N(N=C3)C5=CC=C(C=C5)F
InChI: InChI=1S/C24H24FN3O/c1-24-13-17-15-27-28(20-9-7-19(25)8-10-20)22(17)12-18(24)5-2-6-21(24)23(29)16-4-3-11-26-14-16/h3-4,7-12,14-15,21,23,29H,2,5-6,13H2,1H3/t21-,23+,24+/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@H]1C)[NH2+]CCOC2=C(C=C(C=C2)C)C
InChI: InChI=1S/C18H29NO/c1-13-8-9-18(15(3)12-13)20-11-10-19-17-7-5-6-14(2)16(17)4/h8-9,12,14,16-17,19H,5-7,10-11H2,1-4H3/p+1/t14-,16+,17-/m1/s1
SMILES: COC1=CC=C(C=C1)C(=O)C2=NO[C@H]3[C@@H]2C(=O)N(C3=O)C4=C(C=CC(=C4)Cl)Cl
InChI: InChI=1S/C19H12Cl2N2O5/c1-27-11-5-2-9(3-6-11)16(24)15-14-17(28-22-15)19(26)23(18(14)25)13-8-10(20)4-7-12(13)21/h2-8,14,17H,1H3/t14-,17+/m1/s1
SMILES: CCCC(=O)O[C@@H]1CC[C@]2([C@H](C1)CC[C@H]3[C@@H]2CC[C@]4([C@@H]3CC=C4C(=O)C)C)C
InChI: InChI=1S/C25H38O3/c1-5-6-23(27)28-18-11-13-24(3)17(15-18)7-8-19-21-10-9-20(16(2)26)25(21,4)14-12-22(19)24/h9,17-19,21-22H,5-8,10-15H2,1-4H3/t17-,18+,19+,21+,22-,24-,25+/m0/s1
SMILES: COC1=CC=CC(=C1)C(=O)OC2=CC=CC(=C2)N3C(=O)[C@@H]4CC=CC[C@H]4C3=O
InChI: InChI=1S/C22H19NO5/c1-27-16-8-4-6-14(12-16)22(26)28-17-9-5-7-15(13-17)23-20(24)18-10-2-3-11-19(18)21(23)25/h2-9,12-13,18-19H,10-11H2,1H3/t18-,19-/m1/s1
SMILES: CC(C)C[C@H]1[C@@H](OC(N1C(=O)OCC2=CC=CC=C2)(C)C)CC(=O)OC
InChI: InChI=1S/C20H29NO5/c1-14(2)11-16-17(12-18(22)24-5)26-20(3,4)21(16)19(23)25-13-15-9-7-6-8-10-15/h6-10,14,16-17H,11-13H2,1-5H3/t16-,17-/m0/s1
SMILES: C[C@]12CCCC([C@@H]1C[C@@H](C(=C)[C@@H]2/C=C/C3=CCOC3=O)O)(C)C
InChI: InChI=1S/C20H28O3/c1-13-15(7-6-14-8-11-23-18(14)22)20(4)10-5-9-19(2,3)17(20)12-16(13)21/h6-8,15-17,21H,1,5,9-12H2,2-4H3/b7-6+/t15-,16-,17-,20+/m0/s1
SMILES: C[C@@]12[C@H]3[C@H]([C@@H]4[C@H]5CCC[C@H]5[C@H]3N=N4)[C@@](C1(C)C)([N+](=N2)[O-])C
InChI: InChI=1S/C16H24N4O/c1-14(2)15(3)10-11(16(14,4)20(21)19-15)13-9-7-5-6-8(9)12(10)17-18-13/h8-13H,5-7H2,1-4H3/t8-,9+,10+,11-,12-,13+,15-,16+/m1/s1
SMILES: C[C@@H]1C[C@]2([C@]3([C@@H](O1)O[C@@H]4C[C@@H]5CC[C@@H]6[C@@H]([C@]5(C[C@H]4O3)CO)CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)N[C@@H](CS2)CC(=O)C9=CC=CC=C9
InChI: InChI=1S/C39H51NO9S/c1-22-17-38(40-26(20-50-38)16-30(42)23-6-4-3-5-7-23)39(45)34(47-22)48-31-15-25-8-9-29-28(36(25,21-41)18-32(31)49-39)10-12-35(2)27(11-13-37(29,35)44)24-14-33(43)46-19-24/h3-7,14,22,25-29,31-32,34,40-41,44-45H,8-13,15-21H2,1-2H3/t22-,25+,26-,27-,28+,29-,31-,32-,34+,35-,36-,37+,38+,39-/m1/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O.[Na+].[Na+].[Na+].[Na+]
InChI: InChI=1S/C18H27N5O21P4.4Na/c19-11-1-3-22(17(28)20-11)13-5-8(24)9(40-13)6-38-45(30,31)42-47(34,35)44-48(36,37)43-46(32,33)39-7-10-14(26)15(27)16(41-10)23-4-2-12(25)21-18(23)29;;;;/h1-4,8-10,13-16,24,26-27H,5-7H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H2,19,20,28)(H,21,25,29);;;;/q;4*+1/p-4/t8-,9+,10+,13+,14+,15+,16+;;;;/m0..../s1
SMILES: CCOC(=O)/C=C/C[C@@H]1[C@H]2[C@@H]([C@@H]3[C@H](O1)OC(O3)(C)C)OC(O2)(C)C
InChI: InChI=1S/C17H26O7/c1-6-19-11(18)9-7-8-10-12-13(22-16(2,3)21-12)14-15(20-10)24-17(4,5)23-14/h7,9-10,12-15H,6,8H2,1-5H3/b9-7+/t10-,12+,13+,14-,15-/m1/s1
SMILES: CC(=O)C1=CC=C(C=C1)N2[C@@H]3CS(=O)(=O)C[C@@H]3SC2=NC(=O)CC#N
InChI: InChI=1S/C16H15N3O4S2/c1-10(20)11-2-4-12(5-3-11)19-13-8-25(22,23)9-14(13)24-16(19)18-15(21)6-7-17/h2-5,13-14H,6,8-9H2,1H3/t13-,14+/m1/s1
SMILES: C[C@]12CCC[C@]3([C@@H]1[C@@H]([C@@H]4[C@]5(C2=CC(=O)OC5O)O4)OC3=O)C
InChI: InChI=1S/C16H18O6/c1-14-4-3-5-15(2)10(14)9(21-12(15)18)11-16(22-11)7(14)6-8(17)20-13(16)19/h6,9-11,13,19H,3-5H2,1-2H3/t9-,10+,11+,13?,14+,15-,16-/m0/s1
SMILES: CCC1=CC(=C(S1)NC(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C(=O)[O-])C=C3)C(=O)OC
InChI: InChI=1S/C17H19NO5S/c1-3-10-7-11(17(22)23-2)15(24-10)18-14(19)12-8-4-5-9(6-8)13(12)16(20)21/h4-5,7-9,12-13H,3,6H2,1-2H3,(H,18,19)(H,20,21)/p-1/t8-,9+,12-,13+/m1/s1
SMILES: CC(C)C[C@@H](C(=O)N1CCN(CC1)C[C@@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=C4C=CC(=C5)O)C)O)NC(=O)CC(C)(C)C
InChI: InChI=1S/C35H55N3O4/c1-23(2)19-30(36-31(40)21-33(3,4)5)32(41)38-17-15-37(16-18-38)22-35(42)14-12-29-28-9-7-24-20-25(39)8-10-26(24)27(28)11-13-34(29,35)6/h8,10,20,23,27-30,39,42H,7,9,11-19,21-22H2,1-6H3,(H,36,40)/t27-,28-,29+,30+,34+,35-/m1/s1
SMILES: C[C@]12CCC3C(C1CC(=O)[C@@H]2C4(CCCC4)OC)[C@@H](C=C5[C@@]3(CC[C@@H](C5)O)C)O
InChI: InChI=1S/C25H38O4/c1-23-10-6-16(26)12-15(23)13-19(27)21-17(23)7-11-24(2)18(21)14-20(28)22(24)25(29-3)8-4-5-9-25/h13,16-19,21-22,26-27H,4-12,14H2,1-3H3/t16-,17?,18?,19+,21?,22-,23-,24-/m0/s1
SMILES: C[C@@]12CC[C@H]3[C@H]([C@@]1(CC[C@@H](C2)O)C)CC[C@@]4([C@@H]3C[C@@H](C4=O)CN5CCCCC5)C
InChI: InChI=1S/C26H43NO2/c1-24-10-8-20-21(26(24,3)12-7-19(28)16-24)9-11-25(2)22(20)15-18(23(25)29)17-27-13-5-4-6-14-27/h18-22,28H,4-17H2,1-3H3/t18-,19+,20+,21-,22-,24+,25-,26+/m1/s1
SMILES: CC(C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@](N[C@H]2C3=C(C(=CC=C3)OC)O)(C)C(=O)O
InChI: InChI=1S/C18H22N2O6/c1-8(2)20-15(22)11-12(16(20)23)18(3,17(24)25)19-13(11)9-6-5-7-10(26-4)14(9)21/h5-8,11-13,19,21H,1-4H3,(H,24,25)/t11-,12+,13+,18-/m1/s1
SMILES: COC1=CC(=CC(=C1O)OC)C=C[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)C6=CC=C(C=C6)F)Cl)Cl)C(=O)N(C4=O)C7=CC=CC(=C7)C(=O)O
InChI: InChI=1S/C37H29Cl2FN2O9/c1-50-27-14-18(15-28(51-2)30(27)43)6-13-26-23-11-12-24-29(32(45)41(31(24)44)22-5-3-4-19(16-22)33(46)47)25(23)17-36(38)34(48)42(35(49)37(26,36)39)21-9-7-20(40)8-10-21/h3-11,13-16,24-26,29,43H,12,17H2,1-2H3,(H,46,47)/t24-,25+,26-,29-,36+,37-/m0/s1
SMILES: COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6Cl)O)O
InChI: InChI=1S/C31H29ClN4O6/c1-39-22-12-8-20(9-13-22)31(19-6-4-3-5-7-19,21-10-14-23(40-2)15-11-21)41-16-24-26(37)27(38)30(42-24)36-18-35-25-28(32)33-17-34-29(25)36/h3-15,17-18,24,26-27,30,37-38H,16H2,1-2H3/t24-,26-,27-,30-/m1/s1
SMILES: C=CCCCCC(=O)N(CC1=CC=CC=C1F)[C@@H]2C=C([C@H]3[C@@H]([C@H]2O)OC4=CC=CC=C34)C(=O)NCCO
InChI: InChI=1S/C29H33FN2O5/c1-2-3-4-5-14-25(34)32(18-19-10-6-8-12-22(19)30)23-17-21(29(36)31-15-16-33)26-20-11-7-9-13-24(20)37-28(26)27(23)35/h2,6-13,17,23,26-28,33,35H,1,3-5,14-16,18H2,(H,31,36)/t23-,26+,27+,28+/m1/s1
SMILES: C1[C@H]([C@H]2[C@H](O2)[C@H](O1)OCC3=CC=CC=C3)O[C@H]4CO[C@H]([C@@H]5[C@H]4O5)OCC6=CC=CC=C6
InChI: InChI=1S/C24H26O7/c1-3-7-15(8-4-1)11-25-23-21-19(30-21)17(13-27-23)29-18-14-28-24(22-20(18)31-22)26-12-16-9-5-2-6-10-16/h1-10,17-24H,11-14H2/t17-,18+,19-,20-,21-,22-,23+,24-/m0/s1
SMILES: CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](C(=O)C5=O)(C)O)C)C)C)C)O
InChI: InChI=1S/C28H34O5/c1-15-16-7-8-19-24(2,17(16)13-18(29)21(15)30)9-11-27(5)20-14-28(6,33)23(32)22(31)25(20,3)10-12-26(19,27)4/h7-8,13,20,30,33H,9-12,14H2,1-6H3/t20-,24+,25-,26-,27+,28+/m1/s1
SMILES: C[C@H]1[C@@H]([C@@H]([C@H](O1)N2C=C(C(=O)NC2=O)F)O)O
InChI: InChI=1S/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16)/t3-,5-,6-,8-/m0/s1
SMILES: C1=CC=C(C=C1)NC2=C3C(=CN(C3=NC=N2)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)I
InChI: InChI=1S/C17H17IN4O4/c18-10-6-22(17-14(25)13(24)11(7-23)26-17)16-12(10)15(19-8-20-16)21-9-4-2-1-3-5-9/h1-6,8,11,13-14,17,23-25H,7H2,(H,19,20,21)/t11-,13-,14-,17-/m1/s1
SMILES: CC(C)(C)OC(=O)/C=C/C1=CC2=C(C=C1)O[C@H]([C@@H]2C(=O)O)C3=CC(=C(C=C3)OC)OC
InChI: InChI=1S/C24H26O7/c1-24(2,3)31-20(25)11-7-14-6-9-17-16(12-14)21(23(26)27)22(30-17)15-8-10-18(28-4)19(13-15)29-5/h6-13,21-22H,1-5H3,(H,26,27)/b11-7+/t21-,22+/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2CC[C@]([C@H]2O)(CO)N=[N+]=[N-]
InChI: InChI=1S/C11H15N5O4/c1-6-4-16(10(20)13-9(6)19)7-2-3-11(5-17,8(7)18)14-15-12/h4,7-8,17-18H,2-3,5H2,1H3,(H,13,19,20)/t7-,8-,11+/m0/s1
SMILES: CC[Si](CC)(CC)O[C@H]1CCC[C@H]2[C@H]1[C@H]([C@H](C=C2)C3=CC(=CC(=C3)OCOC)OCOC)C(=O)N4CCOC4=O
InChI: InChI=1S/C30H45NO8Si/c1-6-40(7-2,8-3)39-26-11-9-10-21-12-13-25(28(27(21)26)29(32)31-14-15-36-30(31)33)22-16-23(37-19-34-4)18-24(17-22)38-20-35-5/h12-13,16-18,21,25-28H,6-11,14-15,19-20H2,1-5H3/t21-,25-,26+,27-,28+/m1/s1
SMILES: CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COCC2=CC=CC=C2)O)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C28H32O6/c1-30-28-27(33-19-23-15-9-4-10-16-23)26(32-18-22-13-7-3-8-14-22)25(29)24(34-28)20-31-17-21-11-5-2-6-12-21/h2-16,24-29H,17-20H2,1H3/t24-,25+,26+,27-,28+/m1/s1
SMILES: C[C@@]12[C@@H](C[C@@H]3C(=CCN4N3C(=O)N(C4=O)C5=CC=CC=C5)[C@@H]1C6=CC=CC(=C6O)CC=C)C(=O)N(C2=O)C7=CC=CC=C7
InChI: InChI=1S/C34H30N4O5/c1-3-11-21-12-10-17-25(29(21)39)28-24-18-19-35-32(42)37(23-15-8-5-9-16-23)33(43)38(35)27(24)20-26-30(40)36(31(41)34(26,28)2)22-13-6-4-7-14-22/h3-10,12-18,26-28,39H,1,11,19-20H2,2H3/t26-,27+,28+,34+/m0/s1
SMILES: C[C@H](CC[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI: InChI=1S/C28H46O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h11-12,18-19,23-26,29-31H,3,7-10,13-17H2,1-2,4-6H3/b21-11+,22-12-/t18-,19+,23-,24-,25+,26+,28-/m1/s1
SMILES: CC(=O)O[C@@H]1CO[P@](=O)([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC
InChI: InChI=1S/C11H17O9P/c1-6(12)18-9-5-17-21(15,16-4)11(20-8(3)14)10(9)19-7(2)13/h9-11H,5H2,1-4H3/t9-,10+,11+,21+/m1/s1
SMILES: C[C@]12[C@H](C3C4=CC=CC=C4C1C5=CC=CC=C35)C(=O)N(C2=O)C6=CC=C(C=C6)F
InChI: InChI=1S/C25H18FNO2/c1-25-21-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)21)22(25)23(28)27(24(25)29)15-12-10-14(26)11-13-15/h2-13,20-22H,1H3/t20?,21?,22-,25-/m1/s1
SMILES: C1=CC2=C(C=C1C(=O)NCCCCCCNP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)C(=O)OC26C7=C(C=C(C=C7)O)OC8=C6C=CC(=C8)O
InChI: InChI=1S/C37H38N7O12P/c38-32-29-33(41-17-40-32)44(18-42-29)35-31(48)30(47)28(55-35)16-53-57(51,52)43-12-4-2-1-3-11-39-34(49)19-5-8-23-22(13-19)36(50)56-37(23)24-9-6-20(45)14-26(24)54-27-15-21(46)7-10-25(27)37/h5-10,13-15,17-18,28,30-31,35,45-48H,1-4,11-12,16H2,(H,39,49)(H2,38,40,41)(H2,43,51,52)/t28-,30-,31-,35-/m1/s1
SMILES: C1=NC(=C2C(NN(C2=N1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)I)N
InChI: InChI=1S/C10H14IN5O4/c11-7-4-8(12)13-2-14-9(4)16(15-7)10-6(19)5(18)3(1-17)20-10/h2-3,5-7,10,15,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,7?,10-/m1/s1
SMILES: COCCCN1C(=O)[C@@H]2[C@@H](N[C@@]3([C@@H]2C1=O)C4=C(C=CC(=C4)F)NC3=O)CC(=O)N
InChI: InChI=1S/C19H21FN4O5/c1-29-6-2-5-24-16(26)14-12(8-13(21)25)23-19(15(14)17(24)27)10-7-9(20)3-4-11(10)22-18(19)28/h3-4,7,12,14-15,23H,2,5-6,8H2,1H3,(H2,21,25)(H,22,28)/t12-,14+,15-,19+/m0/s1
SMILES: CCOC(=O)[C@@H]1[C@H]([C@H](CN1C(=O)OCC2=CC=CC=C2)C(=O)C3=CC=C(C=C3)C(C)(C)C)CC=O
InChI: InChI=1S/C28H33NO6/c1-5-34-26(32)24-22(15-16-30)23(25(31)20-11-13-21(14-12-20)28(2,3)4)17-29(24)27(33)35-18-19-9-7-6-8-10-19/h6-14,16,22-24H,5,15,17-18H2,1-4H3/t22-,23-,24-/m0/s1
SMILES: CCCCN1C(=O)[C@@]2(CC3=C(N=C4C=CC(=CC4=C3)C)N5[C@@H]2CCCC5)C(=O)NC1=O
InChI: InChI=1S/C24H28N4O3/c1-3-4-10-28-22(30)24(21(29)26-23(28)31)14-17-13-16-12-15(2)8-9-18(16)25-20(17)27-11-6-5-7-19(24)27/h8-9,12-13,19H,3-7,10-11,14H2,1-2H3,(H,26,29,31)/t19-,24-/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C(C(=O)CC[C@]34C)OC)C
InChI: InChI=1S/C28H46O2/c1-18(2)8-7-9-19(3)21-12-13-22-20-10-11-24-26(30-6)25(29)15-17-28(24,5)23(20)14-16-27(21,22)4/h18-23H,7-17H2,1-6H3/t19-,20+,21-,22+,23+,27-,28-/m1/s1
SMILES: CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=C\CC4CCCC4)/C5=CSC(=N5)NC(=O)OC(C)(C)C)SC2)C(=O)OC(C6=CC=CC=C6)C7=CC=CC=C7
InChI: InChI=1S/C41H44N6O6S4/c1-24-45-46-40(57-24)56-22-28-21-54-36-31(35(49)47(36)32(28)37(50)52-33(26-15-7-5-8-16-26)27-17-9-6-10-18-27)43-34(48)29(20-19-25-13-11-12-14-25)30-23-55-38(42-30)44-39(51)53-41(2,3)4/h5-10,15-18,20,23,25,31,33,36H,11-14,19,21-22H2,1-4H3,(H,43,48)(H,42,44,51)/b29-20-/t31-,36-/m1/s1
SMILES: CCON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OCC=C)CCCCO)CCCCO)OCC=C)N(CC5=CC=C(C=C5)F)C(=O)C=CC6=CC=C(C=C6)[N+](=O)[O-]
InChI: InChI=1S/C48H56FN3O9/c1-4-27-58-38-22-23-43-41(30-38)46-39(12-8-10-26-54)35(11-7-9-25-53)29-40-42(50-60-6-3)31-44(48(61-43,47(40)46)59-28-5-2)51(32-34-13-18-36(49)19-14-34)45(55)24-17-33-15-20-37(21-16-33)52(56)57/h4-5,13-24,29-30,35,39,44,46-47,53-54H,1-2,6-12,25-28,31-32H2,3H3/t35-,39+,44-,46+,47+,48+/m0/s1
SMILES: CC1=CC=C(O1)/C=C\2/C(=O)N3[C@@H]4[C@@H]([C@](N=C3S2)(OC5=CC=CC=C45)C)C(=O)OC
InChI: InChI=1S/C21H18N2O5S/c1-11-8-9-12(27-11)10-15-18(24)23-17-13-6-4-5-7-14(13)28-21(2,22-20(23)29-15)16(17)19(25)26-3/h4-10,16-17H,1-3H3/b15-10-/t16-,17+,21-/m1/s1
SMILES: [B-](F)(F)(F)F.COC1=C(C(=CC=C1)OC)C2=C3C(=[N+](C4=C2C(=CC=C4)OC)[C@H]5CCC[C@@H]5OCC6=CC=CC=C6)C=CC=C3OC
InChI: InChI=1S/C35H36NO5.BF4/c1-37-28-18-9-15-25-32(28)35(34-30(39-3)20-11-21-31(34)40-4)33-26(16-10-19-29(33)38-2)36(25)24-14-8-17-27(24)41-22-23-12-6-5-7-13-23;2-1(3,4)5/h5-7,9-13,15-16,18-21,24,27H,8,14,17,22H2,1-4H3;/q+1;-1/t24-,27-;/m0./s1
SMILES: CCOC(=O)[C@@H]1[C@H](NC(=O)N([C@@]1(C(F)(F)F)O)C)C2=CC=C(C=C2)N(C)C
InChI: InChI=1S/C17H22F3N3O4/c1-5-27-14(24)12-13(10-6-8-11(9-7-10)22(2)3)21-15(25)23(4)16(12,26)17(18,19)20/h6-9,12-13,26H,5H2,1-4H3,(H,21,25)/t12-,13+,16+/m0/s1
SMILES: C[C@H]1[C@@H](C(=O)CC(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O
InChI: InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-14,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9-,11+,12+,13?,14-/m0/s1
SMILES: CCCCN(CCCC)C=NC1=NC(=NC2=NN(C=C21)[C@H]3C[C@@H]([C@H](O3)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)O)Cl
InChI: InChI=1S/C40H47ClN6O5/c1-5-7-22-46(23-8-6-2)27-42-37-33-25-47(45-38(33)44-39(41)43-37)36-24-34(48)35(52-36)26-51-40(28-12-10-9-11-13-28,29-14-18-31(49-3)19-15-29)30-16-20-32(50-4)21-17-30/h9-21,25,27,34-36,48H,5-8,22-24,26H2,1-4H3/t34-,35+,36+/m0/s1
SMILES: CCC(=O)O[C@@H]1C2=C([C@H](C[C@](C2(C)C)([C@H]([C@H]3[C@](C1=O)([C@H](C[C@@H]4[C@]3(CO4)OC(=O)C)O)C)OC(=O)C5=CC(=CC=C5)N=[N+]=[N-])O)OC(=O)[C@@H]([C@H](CC(C)C)NC(=O)OC(C)(C)C)O)C
InChI: InChI=1S/C44H60N4O15/c1-12-30(51)60-33-31-22(4)27(59-38(55)32(52)26(16-21(2)3)46-39(56)63-40(6,7)8)19-44(57,41(31,9)10)36(61-37(54)24-14-13-15-25(17-24)47-48-45)34-42(11,35(33)53)28(50)18-29-43(34,20-58-29)62-23(5)49/h13-15,17,21,26-29,32-34,36,50,52,57H,12,16,18-20H2,1-11H3,(H,46,56)/t26-,27-,28-,29+,32+,33+,34-,36-,42+,43-,44+/m0/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=O)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)F
InChI: InChI=1S/C20H30FN3O3S/c1-15-4-3-5-19(16(15)2)22-20(25)14-23-10-12-24(13-11-23)28(26,27)18-8-6-17(21)7-9-18/h6-9,15-16,19H,3-5,10-14H2,1-2H3,(H,22,25)/p+1/t15-,16+,19-/m0/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=CC=C(C6=CC=CC=C56)O)C(=O)N(C4=O)C7=CC=C(C=C7)C=C)C(=O)N(C2=O)C8=CC=CC=C8
InChI: InChI=1S/C39H32N2O5/c1-3-22-13-15-24(16-14-22)40-35(43)29-18-17-28-30(33(29)37(40)45)21-31-36(44)41(23-9-5-4-6-10-23)38(46)39(31,2)34(28)27-19-20-32(42)26-12-8-7-11-25(26)27/h3-17,19-20,29-31,33-34,42H,1,18,21H2,2H3/t29-,30+,31-,33-,34-,39+/m0/s1
SMILES: CCOC(=O)C1=C(C2=C(S1)N=CN(C2=O)CC(=O)N[C@@H]3CCCC[C@H]3C)C
InChI: InChI=1S/C19H25N3O4S/c1-4-26-19(25)16-12(3)15-17(27-16)20-10-22(18(15)24)9-14(23)21-13-8-6-5-7-11(13)2/h10-11,13H,4-9H2,1-3H3,(H,21,23)/t11-,13-/m1/s1
SMILES: C1=CC=C(C=C1)[C@@H]2[C@H](OC(O[C@H]2C3=CC=C(C=C3)CO)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=CC=C5)CSC6=C(C=CC=N6)C(=O)O
InChI: InChI=1S/C36H32N2O7S2/c39-22-24-16-18-26(19-17-24)33-32(25-9-3-1-4-10-25)31(23-46-34-30(35(40)41)15-8-20-37-34)44-36(45-33)27-11-7-12-28(21-27)38-47(42,43)29-13-5-2-6-14-29/h1-21,31-33,36,38-39H,22-23H2,(H,40,41)/t31-,32-,33+,36?/m1/s1
SMILES: C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O
InChI: InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)21(37)23-13(43-27)5-42-25(40)7-3-11(30)17(33)19(35)14(7)15-8(26(41)44-23)4-12(31)18(34)20(15)36/h1-4,13,21-23,27-38H,5H2/t13-,21-,22-,23-,27+/m1/s1
SMILES: CC(C)CC(CC(=O)NO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)C(=O)N
InChI: InChI=1S/C39H64N12O10S/c1-21(2)13-23(14-30(53)51-61)36(57)47-26(15-24-16-41-20-45-24)37(58)49-33(22(3)4)38(59)44-17-31(54)43-18-32(55)46-25(35(40)56)9-7-8-12-42-29(52)11-6-5-10-28-34-27(19-62-28)48-39(60)50-34/h16,20-23,25-28,33-34,61H,5-15,17-19H2,1-4H3,(H2,40,56)(H,41,45)(H,42,52)(H,43,54)(H,44,59)(H,46,55)(H,47,57)(H,49,58)(H,51,53)(H2,48,50,60)/t23?,25-,26-,27-,28-,33-,34-/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=CC=C5OCCO)C(=O)N(C4=O)C6=CC=C(C=C6)[N+](=O)[O-]
InChI: InChI=1S/C31H26N2O8/c1-16-14-24(35)28-23(29(16)36)15-22-19(26(28)20-4-2-3-5-25(20)41-13-12-34)10-11-21-27(22)31(38)32(30(21)37)17-6-8-18(9-7-17)33(39)40/h2-10,14,21-22,26-27,34H,11-13,15H2,1H3/t21-,22+,26+,27-/m0/s1
SMILES: CCCCCCCCCCCCOC(=O)N(C)[C@H]1CC(=NOC(C)(C)C)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)OCCN5CC5)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C49H79N3O8/c1-7-9-10-11-12-13-14-15-16-21-32-57-47(55)51(6)44-36-42(50-60-48(3,4)5)40-34-37(22-17-19-29-53)39(23-18-20-30-54)45-41-35-38(56-33-28-52-26-27-52)24-25-43(41)59-49(44,46(40)45)58-31-8-2/h8,24-25,34-35,37,39,44-46,53-54H,2,7,9-23,26-33,36H2,1,3-6H3/t37-,39+,44-,45+,46+,49+/m0/s1
SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)NCC6=CC=CC=C6N)O.Cl.Cl
InChI: InChI=1S/C34H36N2O10.2ClH/c1-15-29(38)21(36-14-17-7-4-5-9-20(17)35)11-24(45-15)46-23-13-34(43,16(2)37)12-19-26(23)33(42)28-27(31(19)40)30(39)18-8-6-10-22(44-3)25(18)32(28)41;;/h4-10,15,21,23-24,29,36,38,40,42-43H,11-14,35H2,1-3H3;2*1H/t15-,21-,23-,24-,29+,34-;;/m0../s1
SMILES: CC1=CN(C(=O)N(C1=O)COCC2=CC=CC=C2)[C@H]3C[C@@H]([C@H](O3)CO[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C)OCCO
InChI: InChI=1S/C36H44N2O7Si/c1-27-23-37(35(41)38(34(27)40)26-42-24-28-14-8-5-9-15-28)33-22-31(43-21-20-39)32(45-33)25-44-46(36(2,3)4,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-19,23,31-33,39H,20-22,24-26H2,1-4H3/t31-,32+,33+/m0/s1
SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@@]2([C@H]1C(=O)C5CC5)C)C6=CC=C(C=C6)C7=CN=CC=C7
InChI: InChI=1S/C34H37NO2/c1-20-16-30-28-13-11-24-17-26(36)12-14-27(24)31(28)29(18-34(30,2)32(20)33(37)23-9-10-23)22-7-5-21(6-8-22)25-4-3-15-35-19-25/h3-8,15,17,19-20,23,28-30,32H,9-14,16,18H2,1-2H3/t20-,28+,29-,30+,32-,34+/m1/s1
SMILES: CC(=C)[C@]12C[C@@H]3[C@]1(CO[C@]2(C[C@H]3OC(=O)[C@@H](C4=CC=CC=C4)OC)C)C(=O)OC
InChI: InChI=1S/C23H28O6/c1-14(2)23-11-16-17(12-21(23,3)28-13-22(16,23)20(25)27-5)29-19(24)18(26-4)15-9-7-6-8-10-15/h6-10,16-18H,1,11-13H2,2-5H3/t16-,17+,18+,21-,22+,23-/m0/s1
SMILES: COC1=CC(=C(C=C1)OC)S(=O)(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC4=NC=CC(=N4)C5=CC=CO5
InChI: InChI=1S/C22H24N4O7S/c1-29-13-5-6-18(30-2)19(10-13)34(27,28)26-16-12-33-20-15(11-32-21(16)20)25-22-23-8-7-14(24-22)17-4-3-9-31-17/h3-10,15-16,20-21,26H,11-12H2,1-2H3,(H,23,24,25)/t15-,16-,20+,21+/m0/s1
SMILES: C[C@@H]1C=C2[C@@](C3C1[C@]4([C@H](CC(C(C4[C@H]3OC(=O)C)C=O)[C@]5([C@H]([C@@H]6[C@@H](O6)CC5C(=O)OC)OC(=O)C)C)OC(=O)C)C)([C@](C(=O)O2)(C)O)C
InChI: InChI=1S/C35H46O13/c1-14-10-23-34(7,35(8,42)31(41)48-23)26-24(14)33(6)22(44-15(2)37)12-19(18(13-36)25(33)28(26)45-16(3)38)32(5)20(30(40)43-9)11-21-27(47-21)29(32)46-17(4)39/h10,13-14,18-22,24-29,42H,11-12H2,1-9H3/t14-,18?,19?,20?,21+,22+,24?,25?,26?,27+,28-,29+,32-,33-,34+,35-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]([C@@H](C(=O)O1)OC2=NC=CC(=O)N2)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C21H38N2O6Si2/c1-20(2,3)30(7,8)26-13-14-16(29-31(9,10)21(4,5)6)17(18(25)27-14)28-19-22-12-11-15(24)23-19/h11-12,14,16-17H,13H2,1-10H3,(H,22,23,24)/t14-,16-,17+/m1/s1
SMILES: COC1=CC=C(C=C1)[C@@]2([C@H](C2(Cl)Cl)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C22H18Cl2O/c1-25-19-14-12-18(13-15-19)21(17-10-6-3-7-11-17)20(22(21,23)24)16-8-4-2-5-9-16/h2-15,20H,1H3/t20-,21-/m1/s1
SMILES: CC(C)[Si]1(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)NC(=O)C5=CC(=C(C(=C5)O)O)O)O[Si](O1)(C(C)C)C(C)C)C(C)C
InChI: InChI=1S/C29H44N6O8Si2/c1-14(2)44(15(3)4)40-11-21-25(42-45(43-44,16(5)6)17(7)8)22(34-28(39)18-9-19(36)24(38)20(37)10-18)29(41-21)35-13-33-23-26(30)31-12-32-27(23)35/h9-10,12-17,21-22,25,29,36-38H,11H2,1-8H3,(H,34,39)(H2,30,31,32)/t21-,22-,25-,29-/m1/s1
SMILES: CCC/C=C/C=C/C=C(\C)/[C@H]1[C@@H](C[C@H](CO1)C)OC(=O)CN
InChI: InChI=1S/C18H29NO3/c1-4-5-6-7-8-9-10-15(3)18-16(22-17(20)12-19)11-14(2)13-21-18/h6-10,14,16,18H,4-5,11-13,19H2,1-3H3/b7-6+,9-8+,15-10+/t14-,16-,18+/m1/s1
SMILES: CCSC1=NN2[C@H]([C@@H]3C(=O)CC(C=C3NC2=N1)(C)C)C4=CC(=C(C=C4)O)O
InChI: InChI=1S/C19H22N4O3S/c1-4-27-18-21-17-20-11-8-19(2,3)9-14(26)15(11)16(23(17)22-18)10-5-6-12(24)13(25)7-10/h5-8,15-16,24-25H,4,9H2,1-3H3,(H,20,21,22)/t15-,16-/m0/s1