EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/CN3C=NC4=C3C(=N)N=CN4C)/C)CCCC2(C)C)O
InChI: InChI=1S/C26H41N5O/c1-18(11-15-31-17-29-23-21(31)22(27)28-16-30(23)6)9-13-25(5)19(2)10-14-26(32)20(25)8-7-12-24(26,3)4/h11,16-17,19-20,27,32H,7-10,12-15H2,1-6H3/b18-11+,27-22?/t19-,20-,25+,26+/m1/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=C(C=CC(=C4)OC(F)(F)F)O)C5=CC=CC=C5)C6=CC(=CC=C6)Cl)[C@@H]7[C@H]1C(=O)N(C7=O)C8=CC(=CC=C8)[N+](=O)[O-]
InChI: InChI=1S/C39H27ClF3N3O8/c40-21-8-4-9-22(16-21)45-35(49)30-19-28-26(13-14-27-32(28)36(50)44(34(27)48)23-10-5-11-24(17-23)46(52)53)33(38(30,37(45)51)20-6-2-1-3-7-20)29-18-25(12-15-31(29)47)54-39(41,42)43/h1-13,15-18,27-28,30,32-33,47H,14,19H2/t27-,28+,30-,32-,33+,38+/m0/s1
SMILES: CCCCC/C=C\C=C\C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)C)O)O)C
InChI: InChI=1S/C30H42O5/c1-7-8-9-10-11-12-13-14-23(31)35-27-19(3)17-29-20(4)16-22-24(28(22,5)6)21(26(29)33)15-18(2)25(32)30(27,29)34/h11-15,17,20-22,24-25,27,32,34H,7-10,16H2,1-6H3/b12-11-,14-13+/t20-,21-,22-,24+,25-,27+,29+,30+/m1/s1
SMILES: C[C@H](/C=C/CO)[C@H]1CC[C@@H]2[C@@]1(CCC[C@@H]2O)C
InChI: InChI=1S/C15H26O2/c1-11(5-4-10-16)12-7-8-13-14(17)6-3-9-15(12,13)2/h4-5,11-14,16-17H,3,6-10H2,1-2H3/b5-4+/t11-,12-,13+,14+,15-/m1/s1
SMILES: C/C(=C\C1=CC=CC=C1)/C=N[C@@H]2C[C@H]3[C@@H]4CCC5=C([C@H]4CC[C@@]3([C@@H]2O[Si](C6=CC=CC=C6)(C7=CC=CC=C7)C(C)(C)C)C)C=CC(=C5)OC
InChI: InChI=1S/C45H53NO2Si/c1-32(28-33-16-10-7-11-17-33)31-46-42-30-41-40-24-22-34-29-35(47-6)23-25-38(34)39(40)26-27-45(41,5)43(42)48-49(44(2,3)4,36-18-12-8-13-19-36)37-20-14-9-15-21-37/h7-21,23,25,28-29,31,39-43H,22,24,26-27,30H2,1-6H3/b32-28+,46-31?/t39-,40-,41+,42-,43-,45+/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]
InChI: InChI=1S/C14H17ClN2O3/c1-9-4-2-3-5-12(9)16-14(18)10-6-7-11(15)13(8-10)17(19)20/h6-9,12H,2-5H2,1H3,(H,16,18)/t9-,12+/m1/s1
SMILES: COC1=CC(=C(C=C1)NC(=O)[C@H]2[C@@H](NC(=S)NC2=C)C3=CC=CC=C3Cl)OC
InChI: InChI=1S/C20H20ClN3O3S/c1-11-17(18(24-20(28)22-11)13-6-4-5-7-14(13)21)19(25)23-15-9-8-12(26-2)10-16(15)27-3/h4-10,17-18H,1H2,2-3H3,(H,23,25)(H2,22,24,28)/t17-,18+/m1/s1
SMILES: CC1=CC(=C(C(=C1)C)NC(=O)CN(C)C(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)C
InChI: InChI=1S/C23H29N3O4/c1-14-11-15(2)21(16(3)12-14)24-19(27)13-25(4)20(28)9-10-26-22(29)17-7-5-6-8-18(17)23(26)30/h5-6,11-12,17-18H,7-10,13H2,1-4H3,(H,24,27)/t17-,18-/m1/s1
SMILES: [Li+].[Li+].[Li+].C[S+](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.C(=O)(C(C(=O)O)(C(=O)O)O)O
InChI: InChI=1S/C15H22N6O5S.C4H4O7.3Li/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21;5-1(6)4(11,2(7)8)3(9)10;;;/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);11H,(H,5,6)(H,7,8)(H,9,10);;;/q;;3*+1/p+1/t7-,8+,10+,11+,14+,27?;;;;/m0..../s1
SMILES: CC(C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@]([NH2+][C@H]2C3=CC=CC=C3O)(C)C(=O)[O-]
InChI: InChI=1S/C17H20N2O5/c1-8(2)19-14(21)11-12(15(19)22)17(3,16(23)24)18-13(11)9-6-4-5-7-10(9)20/h4-8,11-13,18,20H,1-3H3,(H,23,24)/t11-,12+,13+,17-/m1/s1
SMILES: CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@H](C[C@@H]4C[C@]3(C[C@@H]([C@@H]2C1(C)C)OC(=O)C)C(=O)C4=C)O)C
InChI: InChI=1S/C24H34O6/c1-12-15-9-16(27)19-23(6)8-7-18(30-14(3)26)22(4,5)20(23)17(29-13(2)25)11-24(19,10-15)21(12)28/h15-20,27H,1,7-11H2,2-6H3/t15-,16+,17+,18+,19+,20-,23+,24-/m1/s1
SMILES: C[C@@]12CC[C@H]3C[C@H](CC[C@@H]3[C@H]1CC[C@H]2O)CC(=O)OC
InChI: InChI=1S/C17H28O3/c1-17-8-7-12-9-11(10-16(19)20-2)3-4-13(12)14(17)5-6-15(17)18/h11-15,18H,3-10H2,1-2H3/t11-,12-,13-,14+,15+,17+/m0/s1
SMILES: CC(=O)O[C@H]1[C@H]([C@@H]2[C@]([C@H](CCC2(C)C)O)([C@@]3([C@@]1(O[C@@](CC3=O)(C)C=C)C)O)C)OC(=O)COC(=O)CCN(C)C.Cl
InChI: InChI=1S/C29H45NO10.ClH/c1-10-26(5)15-19(33)29(36)27(6)18(32)11-13-25(3,4)23(27)22(24(38-17(2)31)28(29,7)40-26)39-21(35)16-37-20(34)12-14-30(8)9;/h10,18,22-24,32,36H,1,11-16H2,2-9H3;1H/t18-,22-,23-,24-,26-,27-,28+,29-;/m0./s1
SMILES: CCC(=C1[C@@H]2C=C[C@H]1[C@@H]3[C@@H]2C(=O)N(C3=O)C4=CC=CC=C4)C
InChI: InChI=1S/C19H19NO2/c1-3-11(2)15-13-9-10-14(15)17-16(13)18(21)20(19(17)22)12-7-5-4-6-8-12/h4-10,13-14,16-17H,3H2,1-2H3/t13-,14+,16-,17-/m1/s1
SMILES: CC1=CC=CC=C1N2C(=O)C=C(C(=N2)C(=O)N3CCC[C@H]4[C@@H]3CCCC4)OC
InChI: InChI=1S/C22H27N3O3/c1-15-8-3-5-11-17(15)25-20(26)14-19(28-2)21(23-25)22(27)24-13-7-10-16-9-4-6-12-18(16)24/h3,5,8,11,14,16,18H,4,6-7,9-10,12-13H2,1-2H3/t16-,18-/m0/s1
SMILES: C[C@H]1C2=C(C=C(C=C2OC)OC)[C@H]([C@H](O1)CC(=O)OC)O
InChI: InChI=1S/C15H20O6/c1-8-14-10(5-9(18-2)6-11(14)19-3)15(17)12(21-8)7-13(16)20-4/h5-6,8,12,15,17H,7H2,1-4H3/t8-,12+,15+/m0/s1
SMILES: CC(=O)C1=CC(=CC=C1)NC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@H]([C@@H]3C2=O)C=C4
InChI: InChI=1S/C19H18N2O4/c1-10(22)11-3-2-4-14(8-11)20-15(23)9-21-18(24)16-12-5-6-13(7-12)17(16)19(21)25/h2-6,8,12-13,16-17H,7,9H2,1H3,(H,20,23)/t12-,13+,16-,17-/m0/s1
SMILES: COC1=C(C=C(C=C1)Cl)[C@H]2[C@@H](OC3=C2C(=O)NC(=N3)N)[N+](=O)[O-]
InChI: InChI=1S/C13H11ClN4O5/c1-22-7-3-2-5(14)4-6(7)8-9-10(19)16-13(15)17-11(9)23-12(8)18(20)21/h2-4,8,12H,1H3,(H3,15,16,17,19)/t8-,12-/m1/s1
SMILES: [2H][C@]1(C(C[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC[C@H]2C1([2H])[2H])CCC4=O)C)C)([2H])[2H])O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)OC)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
InChI: InChI=1S/C41H64O11/c1-37(2,3)34(44)50-28-29(51-35(45)38(4,5)6)31(52-36(46)39(7,8)9)33(49-30(28)32(43)47-12)48-23-17-19-40(10)22(21-23)13-14-24-25-15-16-27(42)41(25,11)20-18-26(24)40/h22-26,28-31,33H,13-21H2,1-12H3/t22-,23+,24-,25-,26-,28-,29-,30-,31+,33+,40-,41-/m0/s1/i17D2,21D2,23D
SMILES: CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OCC2=CC=CC=C2)COCC3=CC=CC=C3)OC4=CC=C(C=C4)OC)N5C(=O)C6=CC=CC=C6C5=O
InChI: InChI=1S/C37H35NO9/c1-24(39)45-34-32(38-35(40)29-15-9-10-16-30(29)36(38)41)37(46-28-19-17-27(42-2)18-20-28)47-31(23-43-21-25-11-5-3-6-12-25)33(34)44-22-26-13-7-4-8-14-26/h3-20,31-34,37H,21-23H2,1-2H3/t31-,32-,33-,34-,37-/m1/s1
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CS5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)OC
InChI: InChI=1S/C43H53NO16S/c1-21-24(56-36(50)30(47)29(25-16-13-17-61-25)44-37(51)60-39(3,4)5)19-43(53)34(58-35(49)23-14-11-10-12-15-23)32-41(8,26(46)18-27-42(32,20-55-27)59-22(2)45)33(48)31(57-38(52)54-9)28(21)40(43,6)7/h10-17,24,26-27,29-32,34,46-47,53H,18-20H2,1-9H3,(H,44,51)/t24-,26-,27+,29-,30+,31+,32?,34-,41+,42-,43+/m0/s1
SMILES: CC1=CC(=CC(=C1C(=O)C2=CC=C(C=C2)C#N)C)O[C@@H]3[C@H]([C@@H]([C@H](CO3)O)O)O
InChI: InChI=1S/C21H21NO6/c1-11-7-15(28-21-20(26)19(25)16(23)10-27-21)8-12(2)17(11)18(24)14-5-3-13(9-22)4-6-14/h3-8,16,19-21,23,25-26H,10H2,1-2H3/t16-,19+,20-,21+/m0/s1
SMILES: C[C@]12C[C@H]([C@@H](C=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)OC(=O)C4=CC=C(C=C4)N(C)C)OC(=O)C5=CC=C(C=C5)N(C)C
InChI: InChI=1S/C33H34N2O8/c1-33-18-28(42-31(38)20-9-13-22(14-10-20)35(4)5)27(41-30(37)19-7-11-21(12-8-19)34(2)3)17-25(33)24-15-23(40-6)16-26(36)29(24)32(39)43-33/h7-17,27-28,36H,18H2,1-6H3/t27-,28-,33+/m1/s1
SMILES: CC(C)(C)C1C[C@@H]2C[C@@H]1[C@@H](N2S(=O)(=O)C3=CC=C(C=C3)OC)C(=O)NO
InChI: InChI=1S/C18H26N2O5S/c1-18(2,3)15-10-11-9-14(15)16(17(21)19-22)20(11)26(23,24)13-7-5-12(25-4)6-8-13/h5-8,11,14-16,22H,9-10H2,1-4H3,(H,19,21)/t11-,14-,15?,16+/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)COC(=O)/C=C/C5=CC=C(C=C5)O)OC(=O)C)O)O
InChI: InChI=1S/C45H48O21/c1-24(46)59-21-34-39(54)41(56)42(62-25(2)47)44(63-34)66-45(23-61-37(52)16-9-26-5-12-29(48)13-6-26)43(64-38(53)18-11-28-8-15-31(50)33(20-28)58-4)40(55)35(65-45)22-60-36(51)17-10-27-7-14-30(49)32(19-27)57-3/h5-20,34-35,39-44,48-50,54-56H,21-23H2,1-4H3/b16-9+,17-10+,18-11+/t34-,35-,39-,40-,41+,42-,43+,44-,45+/m1/s1
SMILES: CC[Si](CC)(CC)O[C@H]1[C@@H]2[C@@H](CO[C@@H](O2)C3=CC=CC=C3)O[C@H]1[C@H](C)C=O
InChI: InChI=1S/C21H32O5Si/c1-5-27(6-2,7-3)26-20-18(15(4)13-22)24-17-14-23-21(25-19(17)20)16-11-9-8-10-12-16/h8-13,15,17-21H,5-7,14H2,1-4H3/t15-,17-,18+,19+,20-,21+/m1/s1
SMILES: CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1[C@@H]2[C@@H]([C@H]2CN=C(N)N)CN1
InChI: InChI=1S/C28H50N12O7/c1-4-12(2)20(26(46)47)40-22(42)13(3)37-23(43)17(7-8-18(29)41)38-24(44)16(6-5-9-34-27(30)31)39-25(45)21-19-14(10-35-21)15(19)11-36-28(32)33/h12-17,19-21,35H,4-11H2,1-3H3,(H2,29,41)(H,37,43)(H,38,44)(H,39,45)(H,40,42)(H,46,47)(H4,30,31,34)(H4,32,33,36)/t12-,13-,14+,15+,16-,17-,19+,20-,21-/m0/s1
SMILES: CC(C(=O)NC1=CC=C(C=C1)C2=CC=C(C(=O)N2)C(=O)NC(C3=CC=C(C=C3)O)C(=O)N[C@H]4[C@@H]5N(C4=O)[C@H](C(S5)(C)C)C(=O)O)NC(=O)N
InChI: InChI=1S/C32H33N7O9S/c1-14(34-31(33)48)24(41)35-17-8-4-15(5-9-17)20-13-12-19(25(42)36-20)26(43)37-21(16-6-10-18(40)11-7-16)27(44)38-22-28(45)39-23(30(46)47)32(2,3)49-29(22)39/h4-14,21-23,29,40H,1-3H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)(H,46,47)(H3,33,34,48)/t14?,21?,22-,23+,29-/m1/s1
SMILES: C(CCCCNC(=O)[C@H]([C@@H]1[C@@H]([C@H](C(=O)O1)O)O)O)CCCN
InChI: InChI=1S/C14H26N2O6/c15-7-5-3-1-2-4-6-8-16-13(20)11(19)12-9(17)10(18)14(21)22-12/h9-12,17-19H,1-8,15H2,(H,16,20)/t9-,10-,11+,12+/m1/s1
SMILES: CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI: InChI=1S/C22H28O11/c1-22(2,28)15-5-10-12(32-15)6-13-16(20(10)29-3)11(24)4-9(31-13)8-30-21-19(27)18(26)17(25)14(7-23)33-21/h4,6,14-15,17-19,21,23,25-28H,5,7-8H2,1-3H3/t14-,15+,17-,18+,19-,21-/m1/s1
SMILES: C1=CC=C(C=C1)CO[C@@H]2[C@@H](O[C@@H](C2(F)F)COC(=O)C3=CC=CC=C3)N4C=CC(=NC4=O)NC(=O)C5=CC=CC=C5
InChI: InChI=1S/C30H25F2N3O6/c31-30(32)23(19-40-28(37)22-14-8-3-9-15-22)41-27(25(30)39-18-20-10-4-1-5-11-20)35-17-16-24(34-29(35)38)33-26(36)21-12-6-2-7-13-21/h1-17,23,25,27H,18-19H2,(H,33,34,36,38)/t23-,25-,27-/m1/s1
SMILES: CC[C@@H]1[C@@H](C/C=C\C[C@@H](O1)[C@@H](C/C=C/C#C[Si](C(C)C)(C(C)C)C(C)C)O)OCC2=CC=CC=C2
InChI: InChI=1S/C31H48O3Si/c1-8-29-31(33-23-27-17-11-9-12-18-27)21-15-14-20-30(34-29)28(32)19-13-10-16-22-35(24(2)3,25(4)5)26(6)7/h9-15,17-18,24-26,28-32H,8,19-21,23H2,1-7H3/b13-10+,15-14-/t28-,29-,30-,31-/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)C4=CN=CC=C4)CN5C=NC6=CC=CC=C65
InChI: InChI=1S/C32H30N4O4/c1-21-29(18-36-20-34-27-9-2-3-10-28(27)36)39-32(40-30(21)23-13-11-22(19-37)12-14-23)24-6-4-8-26(16-24)35-31(38)25-7-5-15-33-17-25/h2-17,20-21,29-30,32,37H,18-19H2,1H3,(H,35,38)/t21-,29+,30+,32+/m0/s1
SMILES: CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O
InChI: InChI=1S/C24H22O12/c1-9-5-11-17(12(25)6-9)21(31)18-10(19(11)29)3-2-4-13(18)35-24-23(33)22(32)20(30)14(36-24)8-34-16(28)7-15(26)27/h2-6,14,20,22-25,30,32-33H,7-8H2,1H3,(H,26,27)/t14-,20-,22+,23-,24-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC(C2=O)(CCCCCCCOC4CCCCO4)CCCCCCCOC5CCCCO5)CCC6=C3C=CC(=C6)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C48H80O6Si/c1-46(2,3)55(5,6)54-38-24-26-39-37(35-38)23-25-41-40(39)27-30-47(4)42(41)36-48(45(47)49,28-15-9-7-11-17-31-50-43-21-13-19-33-52-43)29-16-10-8-12-18-32-51-44-22-14-20-34-53-44/h24,26,35,40-44H,7-23,25,27-34,36H2,1-6H3/t40-,41-,42+,43?,44?,47+,48?/m1/s1
SMILES: CC1=CC(=C(C=C1)C)C(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O
InChI: InChI=1S/C22H25NO5/c1-11-4-5-12(2)16(8-11)17(24)10-28-22(27)13(3)23-20(25)18-14-6-7-15(9-14)19(18)21(23)26/h4-5,8,13-15,18-19H,6-7,9-10H2,1-3H3/t13-,14-,15+,18+,19+/m1/s1
SMILES: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)NCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChI: InChI=1S/C42H68N2O7/c1-26(2)27-16-21-42(37(51)43-24-12-10-8-9-11-13-33(46)44-29(36(49)50)25-34(47)48)23-22-40(6)28(35(27)42)14-15-31-39(5)19-18-32(45)38(3,4)30(39)17-20-41(31,40)7/h27-32,35,45H,1,8-25H2,2-7H3,(H,43,51)(H,44,46)(H,47,48)(H,49,50)/t27-,28+,29-,30-,31+,32-,35+,39-,40+,41+,42-/m0/s1
SMILES: C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)F
InChI: InChI=1S/C19H29FO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1
SMILES: C/C/1=C\CCC(O[C@H]2O[C@@H]([C@H]([C@H]([C@H]2O)O)O)COC(=O)/C(=C/CCC(O[C@@H]3O[C@@H]([C@H]([C@H]([C@H]3O)O)O)COC1=O)(C=C)C)/C)(C=C)C
InChI: InChI=1S/C32H48O14/c1-7-31(5)13-9-11-17(3)27(39)42-16-20-22(34)24(36)26(38)30(44-20)46-32(6,8-2)14-10-12-18(4)28(40)41-15-19-21(33)23(35)25(37)29(43-19)45-31/h7-8,11-12,19-26,29-30,33-38H,1-2,9-10,13-16H2,3-6H3/b17-11+,18-12+/t19-,20-,21-,22-,23-,24-,25-,26-,29-,30+,31?,32?/m1/s1
SMILES: C1[C@H]([C@@H]1C(=O)O)C2=CC=C(C=C2)NCC3=CC(=CC=C3)SC4=CC=CC=C4
InChI: InChI=1S/C23H21NO2S/c25-23(26)22-14-21(22)17-9-11-18(12-10-17)24-15-16-5-4-8-20(13-16)27-19-6-2-1-3-7-19/h1-13,21-22,24H,14-15H2,(H,25,26)/t21-,22+/m0/s1
SMILES: COCCOC(=O)N1C2=CC=CC=C2[C@@]3(C1=O)[C@H]([C@@H]4C(=O)O[C@H]([C@H](N4[C@H]3C5=CC(=CC=C5)OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)NCC8=NC9=CC=CC=C9N8
InChI: InChI=1S/C47H43N5O9/c1-58-25-26-60-46(57)51-36-22-11-8-19-33(36)47(45(51)56)38(43(54)48-28-37-49-34-20-9-10-21-35(34)50-37)40-44(55)61-41(30-15-6-3-7-16-30)39(29-13-4-2-5-14-29)52(40)42(47)31-17-12-18-32(27-31)59-24-23-53/h2-22,27,38-42,53H,23-26,28H2,1H3,(H,48,54)(H,49,50)/t38-,39-,40-,41+,42+,47-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)CN2CCN(CC2)S(=O)(=O)C3=CC=CC=C3F
InChI: InChI=1S/C19H28FN3O3S/c1-15-6-2-4-8-17(15)21-19(24)14-22-10-12-23(13-11-22)27(25,26)18-9-5-3-7-16(18)20/h3,5,7,9,15,17H,2,4,6,8,10-14H2,1H3,(H,21,24)/t15-,17-/m0/s1
SMILES: CCOC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)NC(=C2C#N)SCC(=O)CC(=O)OCC)C(=O)OC
InChI: InChI=1S/C22H24N2O7S/c1-4-30-15-8-6-13(7-9-15)18-16(11-23)21(24-20(27)19(18)22(28)29-3)32-12-14(25)10-17(26)31-5-2/h6-9,18-19H,4-5,10,12H2,1-3H3,(H,24,27)/t18-,19+/m0/s1
SMILES: COC1=CC=CC=C1[C@@H]2CN(C(=O)[C@]23CCC(=O)N3CC4=CC=CC=C4)O
InChI: InChI=1S/C21H22N2O4/c1-27-18-10-6-5-9-16(18)17-14-23(26)20(25)21(17)12-11-19(24)22(21)13-15-7-3-2-4-8-15/h2-10,17,26H,11-14H2,1H3/t17-,21-/m0/s1
SMILES: C1CC[C@H]2[C@H](C1)C(=O)N(C2=O)CCC(=O)OC3=C(C(=CC=C3)Cl)Cl
InChI: InChI=1S/C17H17Cl2NO4/c18-12-6-3-7-13(15(12)19)24-14(21)8-9-20-16(22)10-4-1-2-5-11(10)17(20)23/h3,6-7,10-11H,1-2,4-5,8-9H2/t10-,11-/m0/s1
SMILES: CC1=C(C(=CC=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)C=C(C5=O)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N(C4=O)C8=CC=C(C=C8)NC9=CC=CC=C9)O
InChI: InChI=1S/C47H38N2O5/c1-28-12-11-19-36(43(28)51)42-34-24-25-35-41(46(54)49(45(35)53)33-22-20-32(21-23-33)48-31-17-9-4-10-18-31)38(34)26-39-44(52)37(29-13-5-2-6-14-29)27-40(50)47(39,42)30-15-7-3-8-16-30/h2-24,27,35,38-39,41-42,48,51H,25-26H2,1H3/t35-,38+,39-,41-,42+,47-/m0/s1
SMILES: CCCCCC[C@H](C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)/C=C/C2=CC=C(C=C2)OC)OC(=O)/C=C/C3=CC=C(C=C3)OC)OC(=O)C4=CC=C(C=C4)Br)OC(=O)C5=CC=C(C=C5)Br
InChI: InChI=1S/C48H50Br2O12/c1-5-6-7-8-9-31(2)58-48-45(62-47(54)35-18-22-37(50)23-19-35)44(61-46(53)34-16-20-36(49)21-17-34)43(60-42(52)29-15-33-12-26-39(56-4)27-13-33)40(59-48)30-57-41(51)28-14-32-10-24-38(55-3)25-11-32/h10-29,31,40,43-45,48H,5-9,30H2,1-4H3/b28-14+,29-15+/t31-,40+,43+,44-,45+,48+/m0/s1
SMILES: COC1=CC=C(C=C1)NC(=O)[C@@H]2[C@H]3[C@@H]([C@@H]4N2C=CC5=CC=CC=C45)C(=O)N(C3=O)C6=CC(=CC(=C6)Cl)Cl
InChI: InChI=1S/C28H21Cl2N3O4/c1-37-20-8-6-18(7-9-20)31-26(34)25-23-22(24-21-5-3-2-4-15(21)10-11-32(24)25)27(35)33(28(23)36)19-13-16(29)12-17(30)14-19/h2-14,22-25H,1H3,(H,31,34)/t22-,23+,24+,25-/m0/s1
SMILES: CCCCC[C@@H]([C@@H]1[C@@H](O1)/C=C\C/C=C\C/C=C\CCCC(=O)OC)O
InChI: InChI=1S/C21H34O4/c1-3-4-12-15-18(22)21-19(25-21)16-13-10-8-6-5-7-9-11-14-17-20(23)24-2/h6-9,13,16,18-19,21-22H,3-5,10-12,14-15,17H2,1-2H3/b8-6-,9-7-,16-13-/t18-,19-,21+/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)SC2=NN=C(N2C)C3=CC=C(C=C3)F
InChI: InChI=1S/C19H25FN4OS/c1-12-6-4-5-7-16(12)21-18(25)13(2)26-19-23-22-17(24(19)3)14-8-10-15(20)11-9-14/h8-13,16H,4-7H2,1-3H3,(H,21,25)/t12-,13+,16+/m0/s1
SMILES: CC1=CC=CC=C1N(CC(=O)N[C@H]2C[C@@H]3CC[C@H]2C3)S(=O)(=O)C
InChI: InChI=1S/C17H24N2O3S/c1-12-5-3-4-6-16(12)19(23(2,21)22)11-17(20)18-15-10-13-7-8-14(15)9-13/h3-6,13-15H,7-11H2,1-2H3,(H,18,20)/t13-,14+,15+/m1/s1
SMILES: C1CCCC(CC1)N2C(=O)[C@@H]3[C@H](N[C@@]4([C@H]3C2=O)C5=CC=CC=C5NC4=O)CC6=CC=CC=C6
InChI: InChI=1S/C27H29N3O3/c31-24-22-21(16-17-10-4-3-5-11-17)29-27(19-14-8-9-15-20(19)28-26(27)33)23(22)25(32)30(24)18-12-6-1-2-7-13-18/h3-5,8-11,14-15,18,21-23,29H,1-2,6-7,12-13,16H2,(H,28,33)/t21-,22-,23-,27-/m1/s1
SMILES: C[C@@H]1C[NH+](C[C@@H](O1)C)C[C@H]2[C@H]3C[C@@H]4C(=C)CCC[C@]4(C[C@@H]3OC2=O)C
InChI: InChI=1S/C21H33NO3/c1-13-6-5-7-21(4)9-19-16(8-18(13)21)17(20(23)25-19)12-22-10-14(2)24-15(3)11-22/h14-19H,1,5-12H2,2-4H3/p+1/t14-,15+,16-,17+,18-,19+,21+/m1/s1
SMILES: C1C=C[C@@H]2[C@@H]1[C@@H](NC3=C2C=C(C=C3)Br)C(=O)[O-]
InChI: InChI=1S/C13H12BrNO2/c14-7-4-5-11-10(6-7)8-2-1-3-9(8)12(15-11)13(16)17/h1-2,4-6,8-9,12,15H,3H2,(H,16,17)/p-1/t8-,9-,12-/m1/s1
SMILES: CN1C=CCC(=C1)C(=O)OCCOC(=O)N[C@H]2C[C@@H]2C3=CC=CC=C3
InChI: InChI=1S/C19H22N2O4/c1-21-9-5-8-15(13-21)18(22)24-10-11-25-19(23)20-17-12-16(17)14-6-3-2-4-7-14/h2-7,9,13,16-17H,8,10-12H2,1H3,(H,20,23)/t16-,17+/m1/s1
SMILES: CC(C)C[C@@H]1CC(=O)N(C1=O)[C@H]2[C@@H]([C@@H]2NC(=O)C)C3=CC=C(C=C3)OC
InChI: InChI=1S/C20H26N2O4/c1-11(2)9-14-10-16(24)22(20(14)25)19-17(18(19)21-12(3)23)13-5-7-15(26-4)8-6-13/h5-8,11,14,17-19H,9-10H2,1-4H3,(H,21,23)/t14-,17-,18+,19+/m1/s1
SMILES: C1CC[C@H]([C@@H](C1)N2CCC3(C2)OCCO3)OCCC4=CC=CC5=CC=CC=C54
InChI: InChI=1S/C24H31NO3/c1-2-9-21-19(6-1)7-5-8-20(21)12-15-26-23-11-4-3-10-22(23)25-14-13-24(18-25)27-16-17-28-24/h1-2,5-9,22-23H,3-4,10-18H2/t22-,23-/m1/s1
SMILES: CCCCCC1(O[C@@H]2C=C(C[C@H]([C@@H]2O1)OC(=O)C3=CC(=CC=C3)I)C(=O)N(C)[C@H](CC4=CC=CC=C4)C(=O)NCCO)CCCCC
InChI: InChI=1S/C37H49IN2O7/c1-4-6-11-18-37(19-12-7-5-2)46-32-25-28(24-31(33(32)47-37)45-36(44)27-16-13-17-29(38)23-27)35(43)40(3)30(34(42)39-20-21-41)22-26-14-9-8-10-15-26/h8-10,13-17,23,25,30-33,41H,4-7,11-12,18-22,24H2,1-3H3,(H,39,42)/t30-,31-,32-,33+/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P+](=O)O)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C16H27N2O7PSi/c1-10-8-18(15(20)17-14(10)19)13-7-11(12(24-13)9-23-26(21)22)25-27(5,6)16(2,3)4/h8,11-13H,7,9H2,1-6H3,(H-,17,19,20,21,22)/p+1/t11-,12+,13+/m0/s1
SMILES: C[C@H]1[C@H]2CC[C@H](O2)[C@](C1=O)(C)[C@@H](C(=O)C)OC
InChI: InChI=1S/C13H20O4/c1-7-9-5-6-10(17-9)13(3,11(7)15)12(16-4)8(2)14/h7,9-10,12H,5-6H2,1-4H3/t7-,9+,10-,12+,13-/m0/s1
SMILES: CC1=C([C@@H]([C@@H](C(=N)S1)C#N)C2=CC=C(C=C2)C(C)C)C(=O)OC(C)C
InChI: InChI=1S/C20H24N2O2S/c1-11(2)14-6-8-15(9-7-14)18-16(10-21)19(22)25-13(5)17(18)20(23)24-12(3)4/h6-9,11-12,16,18,22H,1-5H3/t16-,18+/m0/s1
SMILES: CC1=C(SC(=C1C#N)NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)C(=O)OC
InChI: InChI=1S/C16H18N2O3S/c1-8-12(7-17)15(22-13(8)16(20)21-2)18-14(19)11-6-9-3-4-10(11)5-9/h9-11H,3-6H2,1-2H3,(H,18,19)/t9-,10-,11-/m0/s1
SMILES: CCOC1=CC=CC(=C1O)[C@@H]2[C@H]3[C@@H](C[C@@H]4C2=CC[C@H]5[C@@H]4C(=O)N(C5=O)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F)C(=O)N(C3=O)C7=CC(=CC(=C7)C(F)(F)F)C(F)(F)F
InChI: InChI=1S/C38H26F12N2O6/c1-2-58-26-5-3-4-22(30(26)53)27-21-6-7-23-28(33(56)51(31(23)54)19-10-15(35(39,40)41)8-16(11-19)36(42,43)44)24(21)14-25-29(27)34(57)52(32(25)55)20-12-17(37(45,46)47)9-18(13-20)38(48,49)50/h3-6,8-13,23-25,27-29,53H,2,7,14H2,1H3/t23-,24+,25+,27+,28-,29+/m0/s1
SMILES: CCCC(=O)O[C@H]1C[C@@]2([C@H](C=C([C@@H]([C@@H]([C@H]2OC(=O)CCC)O)OC(=O)C)C)[C@@H]3[C@]1(C[C@@H]([C@@H]3C(C)C)OC(=O)C)C)C
InChI: InChI=1S/C32H50O9/c1-10-12-24(35)40-23-16-31(8)21(27-26(17(3)4)22(38-19(6)33)15-32(23,27)9)14-18(5)29(39-20(7)34)28(37)30(31)41-25(36)13-11-2/h14,17,21-23,26-30,37H,10-13,15-16H2,1-9H3/t21-,22+,23+,26+,27+,28+,29+,30-,31-,32+/m1/s1
SMILES: COC1=CC=C(C=C1)C[N@@+]23CCC4=CC5=C(C=C4[C@@H]2CC6=C(C3)C(=C(C=C6)OC)OC)OCO5.[Br-]
InChI: InChI=1S/C28H30NO5.BrH/c1-30-21-7-4-18(5-8-21)15-29-11-10-20-13-26-27(34-17-33-26)14-22(20)24(29)12-19-6-9-25(31-2)28(32-3)23(19)16-29;/h4-9,13-14,24H,10-12,15-17H2,1-3H3;1H/q+1;/p-1/t24-,29+;/m0./s1
SMILES: CCCCCC1(O[C@H]2[C@H]3C[C@]4([C@@H]([C@H]2O1)ON([C@H]4C(=O)O3)CC5=CC=CC=C5C=CC6CCC7C(C6)O7)C(=O)NCCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)CO)CCCCC
InChI: InChI=1S/C47H69N3O11/c1-6-8-12-23-46(24-13-9-7-2)59-39-36-27-47(44(55)48-25-22-37(52)49-33(29-51)19-21-38(53)58-45(3,4)5)41(43(54)57-36)50(61-42(47)40(39)60-46)28-32-15-11-10-14-31(32)18-16-30-17-20-34-35(26-30)56-34/h10-11,14-16,18,30,33-36,39-42,51H,6-9,12-13,17,19-29H2,1-5H3,(H,48,55)(H,49,52)/t30?,33-,34?,35?,36+,39-,40-,41-,42+,47-/m0/s1
SMILES: CC(=O)OC[C@H]1[C@@H]([C@@](CO1)([C@@H]2C=NC3=C2N=CN(C3=O)[C@@]4(CO[C@@H]([C@@H]4OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C28H33N3O15/c1-13(32)39-8-20-24(43-15(3)34)27(10-41-20,45-17(5)36)19-7-29-23-22(19)30-12-31(26(23)38)28(46-18(6)37)11-42-21(9-40-14(2)33)25(28)44-16(4)35/h7,12,19-21,24-25H,8-11H2,1-6H3/t19-,20+,21-,24+,25+,27-,28+/m1/s1
SMILES: CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)[C@@H](COCC3=CC=CC=C3)OCC4=CC=CC=C4)O)C
InChI: InChI=1S/C23H28O6/c1-23(2)28-21-19(24)20(27-22(21)29-23)18(26-14-17-11-7-4-8-12-17)15-25-13-16-9-5-3-6-10-16/h3-12,18-22,24H,13-15H2,1-2H3/t18-,19+,20-,21-,22-/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@@H]2C[C@H]([C@@H](O2)COP(=O)(NC(CC3=CC=CC=C3)C(=O)OC)O)N=[N+]=[N-].N
InChI: InChI=1S/C20H25N6O8P.H3N/c1-12-10-26(20(29)22-18(12)27)17-9-14(23-25-21)16(34-17)11-33-35(30,31)24-15(19(28)32-2)8-13-6-4-3-5-7-13;/h3-7,10,14-17H,8-9,11H2,1-2H3,(H,22,27,29)(H2,24,30,31);1H3/t14-,15?,16+,17+;/m1./s1
SMILES: CC(=O)N[C@@H]([C@@H]1[C@H](OC(O1)(C)C)[C@H]2COC(O2)(C)C)[C@H](CC#CBr)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C23H40BrNO6Si/c1-15(26)25-18(16(12-11-13-24)31-32(9,10)21(2,3)4)20-19(29-23(7,8)30-20)17-14-27-22(5,6)28-17/h16-20H,12,14H2,1-10H3,(H,25,26)/t16-,17+,18+,19+,20+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C/C(=N\OCC4=CC=C(C=C4)SC(F)(F)F)/C5=CC(=C(C=C35)OC)O
InChI: InChI=1S/C27H30F3NO4S/c1-26-10-9-17-18-13-24(34-2)23(32)12-20(18)22(11-19(17)21(26)7-8-25(26)33)31-35-14-15-3-5-16(6-4-15)36-27(28,29)30/h3-6,12-13,17,19,21,25,32-33H,7-11,14H2,1-2H3/b31-22+/t17-,19-,21+,25+,26+/m1/s1
SMILES: CCCC[C@@H]1[C@H]([C@H](CCC[C@@]2([C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C1=O)(C)C)O)/C(=C/C3=CC=CC=N3)/C)C)C)O
InChI: InChI=1S/C31H47NO6/c1-7-8-14-23-28(35)20(2)12-11-15-31(6)26(38-31)18-24(21(3)17-22-13-9-10-16-32-22)37-27(34)19-25(33)30(4,5)29(23)36/h9-10,13,16-17,20,23-26,28,33,35H,7-8,11-12,14-15,18-19H2,1-6H3/b21-17+/t20-,23+,24-,25-,26-,28-,31+/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NP(=O)(CC2=CC=CC=C2)O)CO)O)O
InChI: InChI=1S/C15H23N2O7P/c1-9(19)16-12-14(21)13(20)11(7-18)24-15(12)17-25(22,23)8-10-5-3-2-4-6-10/h2-6,11-15,18,20-21H,7-8H2,1H3,(H,16,19)(H2,17,22,23)/t11-,12-,13-,14-,15-/m1/s1
SMILES: C1[C@@H]2C[C@@H]3[C@H]1[C@@H]([C@H]2C(=O)O[C@H](CCl)C(=O)C4=CC=CC=C4)C(=O)O3
InChI: InChI=1S/C18H17ClO5/c19-8-13(16(20)9-4-2-1-3-5-9)24-17(21)14-10-6-11-12(7-10)23-18(22)15(11)14/h1-5,10-15H,6-8H2/t10-,11+,12-,13-,14+,15+/m1/s1
SMILES: CC1=CC(=CC=C1)N2C(=O)[C@@H]3[C@H](C2=O)C4(C5=CC=CC=C5C3C6=CC=CC=C64)C=O
InChI: InChI=1S/C26H19NO3/c1-15-7-6-8-16(13-15)27-24(29)22-21-17-9-2-4-11-19(17)26(14-28,23(22)25(27)30)20-12-5-3-10-18(20)21/h2-14,21-23H,1H3/t21?,22-,23+,26?/m0/s1
SMILES: C[C@H]([C@@H]1[C@H](NC1=O)SC(=O)CO[Si](C)(C)C(C)(C)C)OC(=O)OCC2=CC=C(C=C2)[N+](=O)[O-]
InChI: InChI=1S/C21H30N2O8SSi/c1-13(31-20(26)29-11-14-7-9-15(10-8-14)23(27)28)17-18(25)22-19(17)32-16(24)12-30-33(5,6)21(2,3)4/h7-10,13,17,19H,11-12H2,1-6H3,(H,22,25)/t13-,17+,19-/m1/s1
SMILES: CCCCCCCCCCCC(=O)N(CCOC)[C@@H]1CC(=C[C@@H]([C@H]1O)OC2=C(C=C(C=C2I)CO)OC)C(=O)NCCO
InChI: InChI=1S/C32H51IN2O8/c1-4-5-6-7-8-9-10-11-12-13-29(38)35(15-17-41-2)26-20-24(32(40)34-14-16-36)21-27(30(26)39)43-31-25(33)18-23(22-37)19-28(31)42-3/h18-19,21,26-27,30,36-37,39H,4-17,20,22H2,1-3H3,(H,34,40)/t26-,27+,30+/m1/s1
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@H](S1)OP(=O)(OCC2=CC=CC=C2)OCC3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6
InChI: InChI=1S/C41H37O10PS/c1-29-35(48-38(42)32-21-11-4-12-22-32)36(49-39(43)33-23-13-5-14-24-33)37(50-40(44)34-25-15-6-16-26-34)41(53-29)51-52(45,46-27-30-17-7-2-8-18-30)47-28-31-19-9-3-10-20-31/h2-26,29,35-37,41H,27-28H2,1H3/t29-,35+,36+,37-,41-/m0/s1
SMILES: C[C@@H]([C@H]1[C@H]2[C@H](COC2=O)N(O1)CC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C21H23NO4/c1-15(24-13-17-10-6-3-7-11-17)20-19-18(14-25-21(19)23)22(26-20)12-16-8-4-2-5-9-16/h2-11,15,18-20H,12-14H2,1H3/t15-,18-,19+,20-/m0/s1
SMILES: C/C(=N\O)/[C@@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C
InChI: InChI=1S/C23H35NO3/c1-14(24-26)19-7-8-20-18-6-5-16-13-17(27-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21,26H,6-13H2,1-4H3/b24-14+/t17-,18+,19-,20-,21+,22-,23+/m0/s1