EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC(C)[C@]12CC[C@](O1)([C@@H](C2)OC3=C(C(=CC=C3)Cl)CN)C
InChI: InChI=1S/C17H24ClNO2/c1-11(2)17-8-7-16(3,21-17)15(9-17)20-14-6-4-5-13(18)12(14)10-19/h4-6,11,15H,7-10,19H2,1-3H3/t15-,16+,17-/m1/s1
SMILES: C[C@H]1C[C@H](C(=O)/C=C/[C@H]([C@H](OC(=O)[C@@H](C(=O)[C@@H]([C@H]1OC2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)C(C)O)C)C
InChI: InChI=1S/C28H47NO8/c1-14-10-11-22(31)15(2)12-16(3)25(37-28-24(33)21(29(8)9)13-17(4)35-28)18(5)23(32)19(6)27(34)36-26(14)20(7)30/h10-11,14-21,24-26,28,30,33H,12-13H2,1-9H3/b11-10+/t14-,15-,16+,17-,18+,19-,20?,21+,24-,25+,26+,28?/m1/s1
SMILES: CCOC(=O)[C@@H]1[C@@H]2C3=CC=CC=C3C=NN2[C@H]([C@@H]4N1N=CC5=CC=CC=C45)C(=O)OCC
InChI: InChI=1S/C24H24N4O4/c1-3-31-23(29)21-19-17-11-7-5-9-15(17)14-26-28(19)22(24(30)32-4-2)20-18-12-8-6-10-16(18)13-25-27(20)21/h5-14,19-22H,3-4H2,1-2H3/t19-,20+,21-,22+
SMILES: C1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=C(N=C32)Br)N)CO
InChI: InChI=1S/C10H12BrN5O3/c11-10-14-7(12)6-8(15-10)16(3-13-6)9-5(18)1-4(2-17)19-9/h3-5,9,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,9+/m0/s1
SMILES: C[C@]12CCC=C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C
InChI: InChI=1S/C19H28O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h3,5,13-16H,4,6-12H2,1-2H3/t13-,14+,15+,16+,18+,19+/m1/s1
SMILES: C1COCCN1C2=CC(=CC=C2)OC3=NN=NN3[C@H]4CO[C@H]5[C@@H]4OC[C@@H]5NC(=O)CSCC(=O)O
InChI: InChI=1S/C21H26N6O7S/c28-17(11-35-12-18(29)30)22-15-9-32-20-16(10-33-19(15)20)27-21(23-24-25-27)34-14-3-1-2-13(8-14)26-4-6-31-7-5-26/h1-3,8,15-16,19-20H,4-7,9-12H2,(H,22,28)(H,29,30)/t15-,16-,19+,20+/m0/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)CN)CSC4=CC=CC=C4OC
InChI: InChI=1S/C27H31NO4S/c1-18-24(17-33-25-6-4-3-5-23(25)30-2)31-27(22-13-7-19(15-28)8-14-22)32-26(18)21-11-9-20(16-29)10-12-21/h3-14,18,24,26-27,29H,15-17,28H2,1-2H3/t18-,24+,26+,27+/m1/s1
SMILES: CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)C#CC4=CC=C(C=C4)C(=O)N)N)O)O
InChI: InChI=1S/C21H21N7O5/c1-2-24-20(32)16-14(29)15(30)21(33-16)28-9-25-13-17(22)26-12(27-19(13)28)8-5-10-3-6-11(7-4-10)18(23)31/h3-4,6-7,9,14-16,21,29-30H,2H2,1H3,(H2,23,31)(H,24,32)(H2,22,26,27)/t14-,15+,16-,21+/m0/s1
SMILES: COC1=C(C(=C(C(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)NC6=CC=C(C=C6)F)C7=CC=C(C=C7)Cl)C(=O)N(C4=O)C8=CC=C(C=C8)C(=O)C9=CC=CC=C9)Br)Br)O
InChI: InChI=1S/C46H33Br2ClFN3O7/c1-60-35-22-33(38(47)39(48)41(35)55)37-30-19-20-31-36(44(58)52(42(31)56)29-17-7-24(8-18-29)40(54)23-5-3-2-4-6-23)32(30)21-34-43(57)53(51-28-15-13-27(50)14-16-28)45(59)46(34,37)25-9-11-26(49)12-10-25/h2-19,22,31-32,34,36-37,51,55H,20-21H2,1H3/t31-,32+,34-,36-,37+,46+/m0/s1
SMILES: CC(C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI: InChI=1S/C11H20O6/c1-4-11(2,3)17-10-9(15)8(14)7(13)6(5-12)16-10/h4,6-10,12-15H,1,5H2,2-3H3/t6-,7-,8+,9-,10+/m1/s1
SMILES: C1CC[C@@]2(CC[NH2+][C@H]([C@@H]2C1)C3=CC=C(C=C3)Br)O
InChI: InChI=1S/C15H20BrNO/c16-12-6-4-11(5-7-12)14-13-3-1-2-8-15(13,18)9-10-17-14/h4-7,13-14,17-18H,1-3,8-10H2/p+1/t13-,14-,15-/m0/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)N)CSC4=NC=NN4
InChI: InChI=1S/C21H24N4O3S/c1-13-18(11-29-21-23-12-24-25-21)27-20(16-3-2-4-17(22)9-16)28-19(13)15-7-5-14(10-26)6-8-15/h2-9,12-13,18-20,26H,10-11,22H2,1H3,(H,23,24,25)/t13-,18+,19+,20+/m0/s1
SMILES: CC1=CC(=CC=C1)C2=C(C(=NC(=N2)N)N3C[C@H]4CCCN[C@H]4C3)C.Cl
InChI: InChI=1S/C19H25N5.ClH/c1-12-5-3-6-14(9-12)17-13(2)18(23-19(20)22-17)24-10-15-7-4-8-21-16(15)11-24;/h3,5-6,9,15-16,21H,4,7-8,10-11H2,1-2H3,(H2,20,22,23);1H/t15-,16+;/m1./s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)C2=CC(=CC=C2)S(=O)(=O)NC3=CC=CC=C3F
InChI: InChI=1S/C20H23FN2O3S/c1-14-7-2-4-11-18(14)22-20(24)15-8-6-9-16(13-15)27(25,26)23-19-12-5-3-10-17(19)21/h3,5-6,8-10,12-14,18,23H,2,4,7,11H2,1H3,(H,22,24)/t14-,18+/m0/s1
SMILES: COC(=O)C1=CC(=CC(=C1)NC(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C(=O)O)C=C3)C(=O)OC
InChI: InChI=1S/C19H19NO7/c1-26-18(24)11-6-12(19(25)27-2)8-13(7-11)20-16(21)14-9-3-4-10(5-9)15(14)17(22)23/h3-4,6-10,14-15H,5H2,1-2H3,(H,20,21)(H,22,23)/t9-,10+,14-,15+/m1/s1
SMILES: [2H]C([2H])([2H])C([2H])([2H])O[C@@H]1CCC[C@@H]1C#CCCCC
InChI: InChI=1S/C13H22O/c1-3-5-6-7-9-12-10-8-11-13(12)14-4-2/h12-13H,3-6,8,10-11H2,1-2H3/t12-,13+/m0/s1/i2D3,4D2
SMILES: CCOC1=C(C=C(C=C1)NC(=O)CCN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)OCC
InChI: InChI=1S/C21H28N2O5/c1-3-27-17-10-9-14(13-18(17)28-4-2)22-19(24)11-12-23-20(25)15-7-5-6-8-16(15)21(23)26/h9-10,13,15-16H,3-8,11-12H2,1-2H3,(H,22,24)/t15-,16+
SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[C@H]([C@@H]1O[Si](C)(C)C(C)(C)C)N2C=CC(=O)NC2=O)[C@H]3[C@@H](O3)C(=O)N4CCC5=CC=CC=C54
InChI: InChI=1S/C31H47N3O7Si2/c1-30(2,3)42(7,8)40-24-22(23-25(38-23)27(36)33-17-15-19-13-11-12-14-20(19)33)39-28(34-18-16-21(35)32-29(34)37)26(24)41-43(9,10)31(4,5)6/h11-14,16,18,22-26,28H,15,17H2,1-10H3,(H,32,35,37)/t22-,23+,24-,25-,26-,28-/m1/s1
SMILES: C1CN(CCC1N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@@H]5[C@H]([C@H]4C6=CC(=C(C=C6)O)F)C(=O)N(C5=O)C7CCN(CC7)CC8=CC=CC=C8)CC9=CC=CC=C9
InChI: InChI=1S/C44H47FN4O5/c45-36-23-29(11-14-37(36)50)38-32-12-13-33-39(43(53)48(41(33)51)30-15-19-46(20-16-30)25-27-7-3-1-4-8-27)34(32)24-35-40(38)44(54)49(42(35)52)31-17-21-47(22-18-31)26-28-9-5-2-6-10-28/h1-12,14,23,30-31,33-35,38-40,50H,13,15-22,24-26H2/t33-,34+,35+,38-,39-,40+/m0/s1
SMILES: C[C@H]1CC2C3CCC4=CC(=O)C=C[C@@]4(C3([C@H](C[C@@]2([C@@]1(C(=O)CO)OC(=O)NCC(C)(C)C)C)O)F)C
InChI: InChI=1S/C28H40FNO6/c1-16-11-20-19-8-7-17-12-18(32)9-10-25(17,5)27(19,29)21(33)13-26(20,6)28(16,22(34)14-31)36-23(35)30-15-24(2,3)4/h9-10,12,16,19-21,31,33H,7-8,11,13-15H2,1-6H3,(H,30,35)/t16-,19?,20?,21-,25-,26-,27?,28+/m0/s1
SMILES: [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.C1=CC=C(C=C1)C(=O)[O-]
InChI: InChI=1S/C15H22N6O5S.C7H6O2.Li/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;8-7(9)6-4-2-1-3-5-6;/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);1-5H,(H,8,9);/q;;+1/p-1/t7-,8+,10+,11+,14+,27?;;/m0../s1
SMILES: COC1=CC=CC=C1COC(=O)C[C@H]2[C@H](CC(S2)(C(=O)OC)C(=O)OC)I
InChI: InChI=1S/C18H21IO7S/c1-23-13-7-5-4-6-11(13)10-26-15(20)8-14-12(19)9-18(27-14,16(21)24-2)17(22)25-3/h4-7,12,14H,8-10H2,1-3H3/t12-,14-/m0/s1
SMILES: CC12[C@H]3[C@@H](C(C4=CC=CC=C41)C5=CC=CC=C25)C(=O)N(C3=O)C6=CC(=CC=C6)[N+](=O)[O-]
InChI: InChI=1S/C25H18N2O4/c1-25-18-11-4-2-9-16(18)20(17-10-3-5-12-19(17)25)21-22(25)24(29)26(23(21)28)14-7-6-8-15(13-14)27(30)31/h2-13,20-22H,1H3/t20?,21-,22+,25?/m1/s1
SMILES: CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)O)O)C
InChI: InChI=1S/C15H24O4/c1-9(2)4-5-11-14(3,19-11)13-12(17)10(16)6-7-15(13)8-18-15/h4,10-13,16-17H,5-8H2,1-3H3/t10-,11-,12-,13-,14+,15+/m1/s1
SMILES: C[C@H]1CC2C(CC[C@]3(C2CC[C@@H]3OC(=O)C4=CC(=C(C=C4Cl)Cl)S(=O)(=O)N)C)[C@@H]5C1=CC(=O)CC5
InChI: InChI=1S/C26H31Cl2NO5S/c1-13-9-18-16(15-4-3-14(30)10-17(13)15)7-8-26(2)20(18)5-6-24(26)34-25(31)19-11-23(35(29,32)33)22(28)12-21(19)27/h10-13,15-16,18,20,24H,3-9H2,1-2H3,(H2,29,32,33)/t13-,15+,16?,18?,20?,24-,26-/m0/s1
SMILES: C1=CC=C2C(=C1)[C@@H]3[C@@H]4[C@H]([C@@H]3C(=O)O2)C(=O)OC5=CC=CC=C45
InChI: InChI=1S/C18H12O4/c19-17-15-13(9-5-1-3-7-11(9)21-17)14-10-6-2-4-8-12(10)22-18(20)16(14)15/h1-8,13-16H/t13-,14-,15-,16-/m1/s1
SMILES: C[C@H]1CC[C@@H](O[C@@H]1[C@@H]2[C@H](CC[C@@H](O2)[C@H]3[C@H](C(=O)C=CO3)C)C)[C@H]4[C@H](C(=O)C=CO4)C
InChI: InChI=1S/C24H34O6/c1-13-5-7-19(23-15(3)17(25)9-11-27-23)29-21(13)22-14(2)6-8-20(30-22)24-16(4)18(26)10-12-28-24/h9-16,19-24H,5-8H2,1-4H3/t13-,14-,15-,16-,19+,20+,21-,22-,23+,24+/m0/s1
SMILES: C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2[C@@H](CC4=C3C=CC(=C4)O)CCCCC[N+](C)(CCCCCCCC(C(C(F)(F)F)(F)F)(F)F)[O-])F)C)O
InChI: InChI=1S/C35H51F8NO3/c1-31-22-28(36)30-26-14-13-25(45)21-24(26)20-23(29(30)27(31)15-17-32(31,2)46)12-8-7-11-19-44(3,47)18-10-6-4-5-9-16-33(37,38)34(39,40)35(41,42)43/h13-14,21,23,27-30,45-46H,4-12,15-20,22H2,1-3H3/t23-,27+,28+,29+,30+,31+,32+,44?/m1/s1
SMILES: CC(=O)NC1=CC(=CC=C1)NC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O
InChI: InChI=1S/C18H19N3O4/c1-11(22)19-12-5-4-6-13(9-12)20-16(23)10-21-17(24)14-7-2-3-8-15(14)18(21)25/h2-6,9,14-15H,7-8,10H2,1H3,(H,19,22)(H,20,23)/t14-,15-/m1/s1
SMILES: CCC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)OC2[C@@H]([C@H]([C@@H]([C@H](O2)COC3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O)O)O)O)O
InChI: InChI=1S/C22H40O15/c1-4-7(2)33-21-18(31)15(28)19(9(5-23)35-21)37-22-17(30)14(27)12(25)10(36-22)6-32-20-16(29)13(26)11(24)8(3)34-20/h7-31H,4-6H2,1-3H3/t7?,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+,19+,20?,21+,22?/m0/s1
SMILES: CC(C)(C)[C@H]1CCC2(C1)N[C@@H]([C@H](N2)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C23H30N2/c1-22(2,3)19-14-15-23(16-19)24-20(17-10-6-4-7-11-17)21(25-23)18-12-8-5-9-13-18/h4-13,19-21,24-25H,14-16H2,1-3H3/t19-,20+,21+/m0/s1
SMILES: CC1=C(C(=CC=C1)C)N2C(=O)C3=CC=CC=C3N=C2S[C@@H]4CS(=O)(=O)C[C@@H]4O
InChI: InChI=1S/C20H20N2O4S2/c1-12-6-5-7-13(2)18(12)22-19(24)14-8-3-4-9-15(14)21-20(22)27-17-11-28(25,26)10-16(17)23/h3-9,16-17,23H,10-11H2,1-2H3/t16-,17+/m0/s1
SMILES: CC1([C@H]2COC3=CC=CC=C3[C@H]2C4=C(O1)NC(=O)NC4=O)C
InChI: InChI=1S/C16H16N2O4/c1-16(2)9-7-21-10-6-4-3-5-8(10)11(9)12-13(19)17-15(20)18-14(12)22-16/h3-6,9,11H,7H2,1-2H3,(H2,17,18,19,20)/t9-,11+/m0/s1
SMILES: CC1=CC(=CC(=C1)NC(=O)C[NH+]2CCC[C@H]3[C@@H]2CCCC3)C
InChI: InChI=1S/C19H28N2O/c1-14-10-15(2)12-17(11-14)20-19(22)13-21-9-5-7-16-6-3-4-8-18(16)21/h10-12,16,18H,3-9,13H2,1-2H3,(H,20,22)/p+1/t16-,18-/m0/s1
SMILES: CCCC(CCC)C([C@@H]1[C@H](C[C@H]([C@@H]1O)C(=O)OCC)NC(=O)OC(C)(C)C)NC(=O)C
InChI: InChI=1S/C23H42N2O6/c1-8-11-15(12-9-2)19(24-14(4)26)18-17(25-22(29)31-23(5,6)7)13-16(20(18)27)21(28)30-10-3/h15-20,27H,8-13H2,1-7H3,(H,24,26)(H,25,29)/t16-,17+,18+,19?,20+/m1/s1
SMILES: CCCCCC1(O[C@@H]2C=C(C[C@H]([C@@H]2O1)OC(=O)C3=CC=CC=C3C=CC4CCC5C(C4)O5)C(=O)N[C@H]([C@H](C)O)C(=O)NCCO)CCCCC
InChI: InChI=1S/C39H56N2O9/c1-4-6-10-18-39(19-11-7-5-2)49-33-24-28(36(44)41-34(25(3)43)37(45)40-20-21-42)23-32(35(33)50-39)48-38(46)29-13-9-8-12-27(29)16-14-26-15-17-30-31(22-26)47-30/h8-9,12-14,16,24-26,30-35,42-43H,4-7,10-11,15,17-23H2,1-3H3,(H,40,45)(H,41,44)/t25-,26?,30?,31?,32+,33+,34+,35-/m0/s1
SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@H](C[C@H]2[C@H]1[C@H]([C@H](CC2)C)CC[C@H](C[C@H](CC(=O)O)O)O)[S@@](=O)CCO
InChI: InChI=1S/C26H46O8S/c1-5-26(3,4)25(32)34-22-15-20(35(33)11-10-27)12-17-7-6-16(2)21(24(17)22)9-8-18(28)13-19(29)14-23(30)31/h16-22,24,27-29H,5-15H2,1-4H3,(H,30,31)/t16-,17-,18+,19+,20-,21-,22-,24-,35-/m0/s1
SMILES: CN(CC[C@]12[C@H](C(C=CC1O)(OC)OC)OC3=C(C=CC(=C23)CO)OC)C=O
InChI: InChI=1S/C20H27NO7/c1-21(12-23)10-9-19-15(24)7-8-20(26-3,27-4)18(19)28-17-14(25-2)6-5-13(11-22)16(17)19/h5-8,12,15,18,22,24H,9-11H2,1-4H3/t15?,18-,19+/m1/s1
SMILES: C[C@]1(C(=O)[C@@H]2C=CC[C@@]2([C@]1(C)COCC3=C(C=CC=C3C(F)(F)F)C(F)(F)F)O)COCC4=CC=CC=C4
InChI: InChI=1S/C28H28F6O4/c1-24(16-37-14-18-8-4-3-5-9-18)23(35)22-12-7-13-26(22,36)25(24,2)17-38-15-19-20(27(29,30)31)10-6-11-21(19)28(32,33)34/h3-12,22,36H,13-17H2,1-2H3/t22-,24+,25+,26+/m0/s1
SMILES: C[C@@H]1CC2=C([C@@H](C(=C(N2)C)C(=O)OC3CCCC3)C4=CC=C(C=C4)C)C(=O)[C@H]1C(=O)OC
InChI: InChI=1S/C26H31NO5/c1-14-9-11-17(12-10-14)22-21(26(30)32-18-7-5-6-8-18)16(3)27-19-13-15(2)20(25(29)31-4)24(28)23(19)22/h9-12,15,18,20,22,27H,5-8,13H2,1-4H3/t15-,20+,22-/m1/s1
SMILES: CCCC1=CC2=C(N1CC3=CC=CC=C3)C[C@@H]4[C@H]2[C@](N(C4)C(=O)C5=CC=CC=C5)(CC6=CC=CC=C6)C(=O)OC
InChI: InChI=1S/C35H36N2O3/c1-3-13-29-21-30-31(36(29)23-26-16-9-5-10-17-26)20-28-24-37(33(38)27-18-11-6-12-19-27)35(32(28)30,34(39)40-2)22-25-14-7-4-8-15-25/h4-12,14-19,21,28,32H,3,13,20,22-24H2,1-2H3/t28-,32+,35+/m0/s1
SMILES: CC1=C(C[C@@H]2[C@@H](C1)C(=O)C3=C(C2=O)C4C5=CC=CC=C5C3C6=CC=CC=C46)C
InChI: InChI=1S/C26H22O2/c1-13-11-19-20(12-14(13)2)26(28)24-22-17-9-5-3-7-15(17)21(23(24)25(19)27)16-8-4-6-10-18(16)22/h3-10,19-22H,11-12H2,1-2H3/t19-,20-,21?,22?/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC=C3[C@@]45C2=CC=C6[C@@H]4N(CCC6)C(=O)C5
InChI: InChI=1S/C24H22N2O3S/c1-16-8-11-18(12-9-16)30(28,29)26-20-7-3-2-6-19(20)24-15-22(27)25-14-4-5-17(23(24)25)10-13-21(24)26/h2-3,6-13,23H,4-5,14-15H2,1H3/t23-,24-/m0/s1
SMILES: COC1=CC=C(C=C1)C(=O)OC[C@@]23CC[C@@H]4[C@H]([C@@H]2[C@@H](C[C@H]([C@H]3O)OC(=O)C5=CC=C(C=C5)OC)O)[C@@H](C[C@H]([C@H]4O)OC(=O)C6=CC=C(C=C6)OC)O
InChI: InChI=1S/C39H44O13/c1-47-24-10-4-21(5-11-24)36(44)50-20-39-17-16-27-32(28(40)18-30(34(27)42)51-37(45)22-6-12-25(48-2)13-7-22)33(39)29(41)19-31(35(39)43)52-38(46)23-8-14-26(49-3)15-9-23/h4-15,27-35,40-43H,16-20H2,1-3H3/t27-,28-,29-,30-,31-,32+,33+,34+,35-,39+/m1/s1
SMILES: C1C=C2[C@@H](C[C@@H]3[C@H]([C@H]2C4=COC5=C(C4)C=C(C=C5)O)C(=O)N(C3=O)C(=O)N)[C@@H]6[C@H]1C(=O)N(C6=O)C(=O)N
InChI: InChI=1S/C25H22N4O8/c26-24(35)28-20(31)13-3-2-12-14(18(13)22(28)33)7-15-19(23(34)29(21(15)32)25(27)36)17(12)10-5-9-6-11(30)1-4-16(9)37-8-10/h1-2,4,6,8,13-15,17-19,30H,3,5,7H2,(H2,26,35)(H2,27,36)/t13-,14+,15+,17-,18-,19+/m0/s1
SMILES: COC1=CC(=CC(=C1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(CC(=O)C3=CC(=C(C=C3)O)OC)O)/C=C/CO
InChI: InChI=1S/C26H32O12/c1-35-19-10-14(5-6-16(19)29)17(30)11-18(31)15-8-13(4-3-7-27)9-20(36-2)25(15)38-26-24(34)23(33)22(32)21(12-28)37-26/h3-6,8-10,18,21-24,26-29,31-34H,7,11-12H2,1-2H3/b4-3+/t18?,21-,22-,23+,24-,26-/m1/s1
SMILES: CCOC1=CC=CC=C1[C@H]2[C@@H](N3[C@@H](C24C(=O)C5=CC=CC=C5C4=O)C=CC6=CC=CC=C63)C(=O)C7=CC=CC=C7
InChI: InChI=1S/C35H27NO4/c1-2-40-28-19-11-9-17-26(28)30-31(32(37)23-13-4-3-5-14-23)36-27-18-10-6-12-22(27)20-21-29(36)35(30)33(38)24-15-7-8-16-25(24)34(35)39/h3-21,29-31H,2H2,1H3/t29-,30+,31-/m1/s1
SMILES: CC1=C2C=CC3=C(C2=CC4=CC=CC=C14)[C@H]5[C@@H](O5)C(C3O)O
InChI: InChI=1S/C19H16O3/c1-9-11-5-3-2-4-10(11)8-14-12(9)6-7-13-15(14)18-19(22-18)17(21)16(13)20/h2-8,16-21H,1H3/t16?,17?,18-,19-/m0/s1
SMILES: CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)OCC(=O)N[C@@H]2CCCC[C@H]2C)[N+](=O)[O-]
InChI: InChI=1S/C19H29N3O6S/c1-4-21(5-2)29(26,27)15-10-11-18(17(12-15)22(24)25)28-13-19(23)20-16-9-7-6-8-14(16)3/h10-12,14,16H,4-9,13H2,1-3H3,(H,20,23)/t14-,16-/m1/s1
SMILES: C[C@H]1[C@@H]2C[C@@H](CC[C@]([C@H]2CC1=O)(CO)O)C(C)(C)O
InChI: InChI=1S/C15H26O4/c1-9-11-6-10(14(2,3)18)4-5-15(19,8-16)12(11)7-13(9)17/h9-12,16,18-19H,4-8H2,1-3H3/t9-,10+,11-,12-,15+/m0/s1
SMILES: [2H][C@@]1(CC(=O)O[C@]1([2H])C([2H])([2H])OCC2=CC=C(C=C2)Br)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C18H27BrO4Si/c1-18(2,3)24(4,5)23-15-10-17(20)22-16(15)12-21-11-13-6-8-14(19)9-7-13/h6-9,15-16H,10-12H2,1-5H3/t15-,16+/m0/s1/i12D2,15D,16D
SMILES: COC1=C(C=C(C=C1)CCNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])OC
InChI: InChI=1S/C18H25NO5/c1-23-15-8-7-12(11-16(15)24-2)9-10-19-17(20)13-5-3-4-6-14(13)18(21)22/h7-8,11,13-14H,3-6,9-10H2,1-2H3,(H,19,20)(H,21,22)/p-1/t13-,14+/m0/s1
SMILES: C1C[C@H]2C[C@@H]1[C@H]3[C@@H]2C4([C@H]5[C@@H]6CC[C@@H](C6)[C@H]5C3(N=N4)C=O)C=O
InChI: InChI=1S/C18H22N2O2/c21-7-17-13-9-1-2-10(5-9)14(13)18(8-22,20-19-17)16-12-4-3-11(6-12)15(16)17/h7-16H,1-6H2/t9-,10+,11+,12-,13+,14-,15-,16+,17?,18?
SMILES: CC(C)N(C1=NC(=NC(=N1)Cl)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(C)C
InChI: InChI=1S/C15H25ClN4O6/c1-6(2)20(7(3)4)14-17-13(16)18-15(19-14)26-12-11(24)10(23)9(22)8(5-21)25-12/h6-12,21-24H,5H2,1-4H3/t8-,9-,10+,11-,12+/m1/s1
SMILES: C/C(=N\NC(=O)[C@@H]1C[C@H]1C2=CC=CC=C2)/C3=CC=C(C=C3)NC(=O)C4=CC=CO4
InChI: InChI=1S/C23H21N3O3/c1-15(25-26-22(27)20-14-19(20)17-6-3-2-4-7-17)16-9-11-18(12-10-16)24-23(28)21-8-5-13-29-21/h2-13,19-20H,14H2,1H3,(H,24,28)(H,26,27)/b25-15+/t19-,20+/m0/s1
SMILES: CC(C)[Si]1(OC[C@@H]2[C@H]([C@@]([C@@H](O2)N3C=CC(=O)NC3=O)(CO)O)O[Si](O1)(C(C)C)C(C)C)C(C)C
InChI: InChI=1S/C22H40N2O8Si2/c1-13(2)33(14(3)4)29-11-17-19(31-34(32-33,15(5)6)16(7)8)22(28,12-25)20(30-17)24-10-9-18(26)23-21(24)27/h9-10,13-17,19-20,25,28H,11-12H2,1-8H3,(H,23,26,27)/t17-,19-,20-,22-/m1/s1
SMILES: C[C@@]1([C@@H]([C@@H](C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)N4C5=CC=CC=C5OC4=S)O)C(OC)OC
InChI: InChI=1S/C27H26N2O6S/c1-27(25(32-2)33-3)23(30)22(29-19-11-7-8-12-21(19)34-26(29)36)18-15-17(13-14-20(18)35-27)28-24(31)16-9-5-4-6-10-16/h4-15,22-23,25,30H,1-3H3,(H,28,31)/t22-,23-,27-/m1/s1
SMILES: CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSC4=NC5=CC=NN5C=C4)C(=O)O
InChI: InChI=1S/C20H18N8O5S3/c1-33-26-13(10-8-36-20(21)23-10)16(29)25-14-17(30)28-15(19(31)32)9(7-35-18(14)28)6-34-12-3-5-27-11(24-12)2-4-22-27/h2-5,8,14,18H,6-7H2,1H3,(H2,21,23)(H,25,29)(H,31,32)/b26-13-/t14-,18-/m1/s1
SMILES: COC1=CC=CC=C1C(=O)N=C2N([C@@H]3CS(=O)(=O)C[C@H]3S2)C4=CC=CC=C4
InChI: InChI=1S/C19H18N2O4S2/c1-25-16-10-6-5-9-14(16)18(22)20-19-21(13-7-3-2-4-8-13)15-11-27(23,24)12-17(15)26-19/h2-10,15,17H,11-12H2,1H3/t15-,17-/m1/s1
SMILES: C1CC[C@@H]2[C@@H](C1)C(=O)N(C2=O)CC(=O)OCC(=O)NC3=CC=C(C=C3)OC(F)F
InChI: InChI=1S/C19H20F2N2O6/c20-19(21)29-12-7-5-11(6-8-12)22-15(24)10-28-16(25)9-23-17(26)13-3-1-2-4-14(13)18(23)27/h5-8,13-14,19H,1-4,9-10H2,(H,22,24)/t13-,14-/m1/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)C4=CC=CC=C4CNC(=O)C5=CC=CC=C5)CN6CCC(CC6)(C7=CC=C(C=C7)Cl)O
InChI: InChI=1S/C44H45ClN2O5/c1-30-40(28-47-25-23-44(50,24-26-47)37-19-21-38(45)22-20-37)51-43(52-41(30)33-13-11-31(29-48)12-14-33)35-17-15-32(16-18-35)39-10-6-5-9-36(39)27-46-42(49)34-7-3-2-4-8-34/h2-22,30,40-41,43,48,50H,23-29H2,1H3,(H,46,49)/t30-,40+,41+,43+/m1/s1
SMILES: C[C@@H](CCC(=O)[O-])[C@@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@@H]2C=C[C@H]4[C@@]3(CCCC4)C)C
InChI: InChI=1S/C24H38O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h8-9,16-21H,4-7,10-15H2,1-3H3,(H,25,26)/p-1/t16-,17-,18+,19-,20+,21+,23-,24+/m0/s1
SMILES: C[C@@]1(CC(=O)[C@@H]([C@@H]([C@H]1C(=O)OC(C)(C)C)C2=CC(=CC=C2)O)C(=O)OC(C)(C)C)O
InChI: InChI=1S/C23H32O7/c1-21(2,3)29-19(26)17-15(25)12-23(7,28)18(20(27)30-22(4,5)6)16(17)13-9-8-10-14(24)11-13/h8-11,16-18,24,28H,12H2,1-7H3/t16-,17-,18-,23-/m0/s1
SMILES: CC(=O)OCC(=O)N(C)[C@@H]1[C@H](CC(O[C@H]1[C@H]([C@H](COC)OC)OC)(C(=O)OC)OC)OC(=O)C
InChI: InChI=1S/C21H35NO12/c1-12(23)32-11-16(25)22(3)17-14(33-13(2)24)9-21(31-8,20(26)30-7)34-19(17)18(29-6)15(28-5)10-27-4/h14-15,17-19H,9-11H2,1-8H3/t14-,15-,17+,18-,19+,21?/m0/s1
SMILES: C[C@H]1CC(=O)[C@@H]([C@@H]1C[N+](=O)[O-])CC(=O)OCC(=O)NC2=CC=CC3=CC=CC=C32
InChI: InChI=1S/C21H22N2O6/c1-13-9-19(24)16(17(13)11-23(27)28)10-21(26)29-12-20(25)22-18-8-4-6-14-5-2-3-7-15(14)18/h2-8,13,16-17H,9-12H2,1H3,(H,22,25)/t13-,16+,17+/m0/s1
SMILES: C[C@]12CC[C@H](C1(C)C)C[C@H]2OC(=O)C3(C4CC5CC(C4)CC3C5)C(=O)C6=CC=CC=C6
InChI: InChI=1S/C28H36O3/c1-26(2)20-9-10-27(26,3)23(16-20)31-25(30)28(24(29)19-7-5-4-6-8-19)21-12-17-11-18(14-21)15-22(28)13-17/h4-8,17-18,20-23H,9-16H2,1-3H3/t17?,18?,20-,21?,22?,23+,27+,28?/m0/s1
SMILES: CC(=O)O[C@@H]1[C@@H](O[C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC2=CC=C(C=C2)OC(=O)C)COC(=O)C3=CC=C(C=C3)OC(=O)C
InChI: InChI=1S/C29H30O14/c1-15(30)37-21-8-6-20(7-9-21)28(35)36-14-24-25(39-17(3)32)26(40-18(4)33)27(41-19(5)34)29(43-24)42-23-12-10-22(11-13-23)38-16(2)31/h6-13,24-27,29H,14H2,1-5H3/t24-,25+,26-,27-,29+/m0/s1
SMILES: C[C@]12CC[C@@H]3[C@]4(CCC(C[C@]45C=C[C@@]3([C@@H]1CC[C@]2(CN(CC6=CC=CC=C6)C(=O)NC7=CC=CC=C7)O)C(=C5)C(=O)C8=CC=C(C=C8)C9=CC=CC=C9)O)C
InChI: InChI=1S/C49H52N2O4/c1-45-25-22-39(52)30-47(45)28-29-49(40(31-47)43(53)37-20-18-36(19-21-37)35-14-8-4-9-15-35)41(45)23-26-46(2)42(49)24-27-48(46,55)33-51(32-34-12-6-3-7-13-34)44(54)50-38-16-10-5-11-17-38/h3-21,28-29,31,39,41-42,52,55H,22-27,30,32-33H2,1-2H3,(H,50,54)/t39?,41-,42-,45-,46+,47+,48-,49-/m1/s1
SMILES: COC1=CC=C(C=C1)CCN2CC[C@@]34CCCC[C@H]3[C@@H]2CC5=C4C=C(C=C5)O
InChI: InChI=1S/C25H31NO2/c1-28-21-9-5-18(6-10-21)11-14-26-15-13-25-12-3-2-4-22(25)24(26)16-19-7-8-20(27)17-23(19)25/h5-10,17,22,24,27H,2-4,11-16H2,1H3/t22-,24-,25-/m0/s1
SMILES: C[C@@H]1C2CC(C3[C@@]4([C@@H](CCC(C4C[C@@H]5C3(C2OC(O5)(C)C)C1=O)(C)C)O)C)O
InChI: InChI=1S/C23H36O5/c1-11-12-9-13(24)17-22(6)14(20(2,3)8-7-15(22)25)10-16-23(17,18(11)26)19(12)28-21(4,5)27-16/h11-17,19,24-25H,7-10H2,1-6H3/t11-,12?,13?,14?,15-,16-,17?,19?,22+,23?/m1/s1
SMILES: C1CCC(CC1)[C@H](C(=O)O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)C5=CC(=NN5)C(=O)C6=CC=CC=C6
InChI: InChI=1S/C34H42N4O3/c39-33(27-14-8-3-9-15-27)31-20-30(35-36-31)25-16-18-37(19-17-25)21-28-22-38(23-29(28)24-10-4-1-5-11-24)32(34(40)41)26-12-6-2-7-13-26/h1,3-5,8-11,14-15,20,25-26,28-29,32H,2,6-7,12-13,16-19,21-23H2,(H,35,36)(H,40,41)/t28-,29+,32+/m0/s1
SMILES: C[C@H]1CN2[C@@H]([C@@H](O1)C)[C@]3(CC4=C2C=CC(=C4)[N+](=O)[O-])C(=O)NC(=O)N(C3=O)C
InChI: InChI=1S/C18H20N4O6/c1-9-8-21-13-5-4-12(22(26)27)6-11(13)7-18(14(21)10(2)28-9)15(23)19-17(25)20(3)16(18)24/h4-6,9-10,14H,7-8H2,1-3H3,(H,19,23,25)/t9-,10-,14-,18+/m0/s1
SMILES: CC[C@]12C[C@H]3[C@@H]4CC=C5C[C@@H](CC[C@@]5([C@@H]4CC[C@@]3([C@@H]1C(=C(O2)CC[C@@H](C)CNC(=O)C)C)C)C)OC(=O)C
InChI: InChI=1S/C33H51NO4/c1-8-33-18-28-26-11-10-24-17-25(37-23(5)36)13-15-31(24,6)27(26)14-16-32(28,7)30(33)21(3)29(38-33)12-9-20(2)19-34-22(4)35/h10,20,25-28,30H,8-9,11-19H2,1-7H3,(H,34,35)/t20-,25-,26-,27-,28+,30+,31+,32+,33+/m1/s1
SMILES: C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@@H]([C@H]([C@@H](O2)N=C=S)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
InChI: InChI=1S/C27H21NO7S/c29-25(18-10-4-1-5-11-18)32-16-21-22(34-26(30)19-12-6-2-7-13-19)23(24(33-21)28-17-36)35-27(31)20-14-8-3-9-15-20/h1-15,21-24H,16H2/t21-,22+,23-,24-/m1/s1
SMILES: C[C@@H]([C@H](C(=O)NCCO)NC(=O)[C@]12C[C@@H]3[C@H]4[C@@H]([C@H]1ON([C@H]2C(=O)O3)CC5=CC=CC=C5C=CC(=O)O[C@H]6C(=O)OCC6(C)C)OC7(O4)CC8=CC=CC=C8C7)O
InChI: InChI=1S/C40H45N3O13/c1-21(45)28(34(47)41-14-15-44)42-37(50)40-18-26-29-30(55-39(54-29)16-23-9-5-6-10-24(23)17-39)32(40)56-43(31(40)35(48)52-26)19-25-11-7-4-8-22(25)12-13-27(46)53-33-36(49)51-20-38(33,2)3/h4-13,21,26,28-33,44-45H,14-20H2,1-3H3,(H,41,47)(H,42,50)/t21-,26+,28+,29-,30-,31-,32+,33-,40-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCCCC(=O)O/N=C/3\CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)N=[N+]=[N-]
InChI: InChI=1S/C46H66N6O9/c1-27-25-52(40(58)48-38(27)55)35-23-30(49-51-47)31(60-35)26-59-36(53)11-9-10-12-37(54)61-50-34-16-17-43(6)32(42(34,4)5)15-18-45(8)33(43)14-13-28-29-24-41(2,3)19-21-46(29,39(56)57)22-20-44(28,45)7/h13,25,29-33,35H,9-12,14-24,26H2,1-8H3,(H,56,57)(H,48,55,58)/b50-34+/t29-,30-,31+,32-,33+,35+,43-,44+,45+,46-/m0/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=[15N]C3=C2N=C[15N]=C3N4C=NN=C4)CO)O
InChI: InChI=1S/C12H13N7O3/c20-2-8-7(21)1-9(22-8)19-4-15-10-11(13-3-14-12(10)19)18-5-16-17-6-18/h3-9,20-21H,1-2H2/t7-,8+,9+/m0/s1/i13+1,15+1
SMILES: CCOC(=O)[C@@H]1C[C@H]2C[C@H](CC[C@H]2CN1C(=O)OC)CS(=O)(=O)C3=NC=NN3
InChI: InChI=1S/C17H26N4O6S/c1-3-27-15(22)14-7-13-6-11(9-28(24,25)16-18-10-19-20-16)4-5-12(13)8-21(14)17(23)26-2/h10-14H,3-9H2,1-2H3,(H,18,19,20)/t11-,12-,13+,14-/m0/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)C4=CC=CC(=C4)CNC(=O)[C@H](C)OC(=O)C)CSC5=NC=CN5C
InChI: InChI=1S/C35H39N3O6S/c1-22-31(21-45-35-36-16-17-38(35)4)43-34(44-32(22)28-10-8-25(20-39)9-11-28)29-14-12-27(13-15-29)30-7-5-6-26(18-30)19-37-33(41)23(2)42-24(3)40/h5-18,22-23,31-32,34,39H,19-21H2,1-4H3,(H,37,41)/t22-,23-,31+,32+,34+/m0/s1
SMILES: C1[C@@H]([C@H](CN1CC#N)C(=O)NC2=C(C=C(C=C2)N3C=CC=CC3=O)F)C(=O)NC4=CC=C(C=C4)Cl
InChI: InChI=1S/C25H21ClFN5O3/c26-16-4-6-17(7-5-16)29-24(34)19-14-31(12-10-28)15-20(19)25(35)30-22-9-8-18(13-21(22)27)32-11-2-1-3-23(32)33/h1-9,11,13,19-20H,12,14-15H2,(H,29,34)(H,30,35)/t19-,20-/m0/s1
SMILES: CCC[C@]1(C(=O)N(C(=O)N1)CC(=O)N[C@H]2CCCC[C@@H]2C)C3=CC=CC=C3
InChI: InChI=1S/C21H29N3O3/c1-3-13-21(16-10-5-4-6-11-16)19(26)24(20(27)23-21)14-18(25)22-17-12-8-7-9-15(17)2/h4-6,10-11,15,17H,3,7-9,12-14H2,1-2H3,(H,22,25)(H,23,27)/t15-,17-,21+/m0/s1
SMILES: CN1CC[C@@]23C4=C5CC1[C@@]2(CCC(=O)[C@@]3(OC4=C(C=C5)OC)CC6=CC=CC=C6)OC
InChI: InChI=1S/C26H29NO4/c1-27-14-13-24-22-18-9-10-19(29-2)23(22)31-26(24,16-17-7-5-4-6-8-17)21(28)11-12-25(24,30-3)20(27)15-18/h4-10,20H,11-16H2,1-3H3/t20?,24-,25-,26+/m1/s1
SMILES: COC1=CC=C(C=C1)[C@H]2[C@@]3([C@@H](C(=O)N(C3=O)C4=CC=CC=C4)ON2C5=CC=CC=C5)C6=CC=C(C=C6)[N+](=O)[O-]
InChI: InChI=1S/C30H23N3O6/c1-38-25-18-12-20(13-19-25)26-30(21-14-16-24(17-15-21)33(36)37)27(39-32(26)23-10-6-3-7-11-23)28(34)31(29(30)35)22-8-4-2-5-9-22/h2-19,26-27H,1H3/t26-,27+,30+/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)N(C5=O)C6=CC(=C(C=C6)F)Cl)C)C(=O)N(C4=O)C7=CC=C(C=C7)C(=O)C8=CC=CC=C8)O
InChI: InChI=1S/C41H32ClFN2O6/c1-21-7-6-10-28(35(21)46)34-26-16-17-27-33(29(26)20-30-38(49)45(40(51)41(30,34)2)25-15-18-32(43)31(42)19-25)39(50)44(37(27)48)24-13-11-23(12-14-24)36(47)22-8-4-3-5-9-22/h3-16,18-19,27,29-30,33-34,46H,17,20H2,1-2H3/t27-,29+,30-,33-,34+,41+/m0/s1
SMILES: C1C[C@H]2C[C@@H]1[C@H]3[C@H]2C(=O)N(C3=O)N(CC(=O)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)C5=C(C=C(C=C5)Cl)Cl
InChI: InChI=1S/C24H19Cl2N3O6/c25-15-6-7-17(18(26)10-15)22(31)27(11-19(30)12-2-1-3-16(9-12)29(34)35)28-23(32)20-13-4-5-14(8-13)21(20)24(28)33/h1-3,6-7,9-10,13-14,20-21H,4-5,8,11H2/t13-,14+,20-,21-/m0/s1