EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[NH+]1CC=C2[C@@H](C1)[C@@H](C(C(=N)C2C#N)(C#N)C#N)C3=CSC=C3
InChI: InChI=1S/C17H15N5S/c1-22-4-2-12-13(6-18)16(21)17(9-19,10-20)15(14(12)7-22)11-3-5-23-8-11/h2-3,5,8,13-15,21H,4,7H2,1H3/p+1/t13?,14-,15+/m1/s1
SMILES: COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=C(C4=C3OC(=CC4=O)C5=CC=CC=C5)O)CO)O
InChI: InChI=1S/C25H20O8/c1-30-19-9-14(7-8-15(19)27)23-21(12-26)33-24-20(32-23)11-17(29)22-16(28)10-18(31-25(22)24)13-5-3-2-4-6-13/h2-11,21,23,26-27,29H,12H2,1H3/t21-,23-/m1/s1
SMILES: COC1=C(C(=C(C=C1)[C@H]2[C@@H](CCC(=O)N2)[N+](=O)[O-])OC)OC
InChI: InChI=1S/C14H18N2O6/c1-20-10-6-4-8(13(21-2)14(10)22-3)12-9(16(18)19)5-7-11(17)15-12/h4,6,9,12H,5,7H2,1-3H3,(H,15,17)/t9-,12+/m1/s1
SMILES: CC1CC(C(N(C1)OC(=O)C)C(C)C2(CC[C@H]3[C@@H]4CC(=O)[C@H]5C[C@H](CC[C@@]5([C@H]4CC36C2(O6)C)C)OC(=O)C)O)O
InChI: InChI=1S/C31H47NO8/c1-16-11-26(36)27(32(15-16)39-19(4)34)17(2)30(37)10-8-22-21-13-25(35)23-12-20(38-18(3)33)7-9-28(23,5)24(21)14-31(22)29(30,6)40-31/h16-17,20-24,26-27,36-37H,7-15H2,1-6H3/t16?,17?,20-,21-,22-,23+,24-,26?,27?,28-,29?,30?,31?/m0/s1
SMILES: C[C@H](CCC(=O)NCC(=O)N[C@@H](CC1=CC(=C(C=C1)O)O)C(=O)O)C2CCC3[C@@]2([C@H](CC4C3[C@@H](CC5[C@@]4(CC[C@H](C5)O)C)O)O)C
InChI: InChI=1S/C35H52N2O9/c1-18(4-9-30(43)36-17-31(44)37-25(33(45)46)12-19-5-8-26(39)27(40)13-19)22-6-7-23-32-24(16-29(42)35(22,23)3)34(2)11-10-21(38)14-20(34)15-28(32)41/h5,8,13,18,20-25,28-29,32,38-42H,4,6-7,9-12,14-17H2,1-3H3,(H,36,43)(H,37,44)(H,45,46)/t18-,20?,21-,22?,23?,24?,25+,28-,29+,32?,34+,35-/m1/s1
SMILES: COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)OC
InChI: InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22?,23?,24?,25?,27?/m0/s1
SMILES: C/C(=C\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H](C([C@H](O3)CO)O)O)/CO
InChI: InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11?,12-,15-/m1/s1
SMILES: CC1=C(C=CC2=C1OC([C@@H]([C@H]2NCCC3=CC=CC=C3)O)(C)C)NS(=O)(=O)C
InChI: InChI=1S/C21H28N2O4S/c1-14-17(23-28(4,25)26)11-10-16-18(20(24)21(2,3)27-19(14)16)22-13-12-15-8-6-5-7-9-15/h5-11,18,20,22-24H,12-13H2,1-4H3/t18-,20+/m0/s1
SMILES: CC1=CC=C(C=C1)C2=NN(N=N2)CC(=O)N[C@@H]3C[C@H]4CC[C@@H]3C4
InChI: InChI=1S/C17H21N5O/c1-11-2-5-13(6-3-11)17-19-21-22(20-17)10-16(23)18-15-9-12-4-7-14(15)8-12/h2-3,5-6,12,14-15H,4,7-10H2,1H3,(H,18,23)/t12-,14+,15+/m0/s1
SMILES: [11CH3]OC1=C(C=C(C=C1)N2C=NN=N2)CN[C@H]3CCCN[C@H]3C4=CC=CC=C4
InChI: InChI=1S/C20H24N6O/c1-27-19-10-9-17(26-14-23-24-25-26)12-16(19)13-22-18-8-5-11-21-20(18)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,14,18,20-22H,5,8,11,13H2,1H3/t18-,20-/m0/s1/i1-1
SMILES: C[C@@H]1[C@@H](CCN2[C@@H]1C3=CC(=C(C=C3CC2)OC)OC)C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC.Cl.Cl
InChI: InChI=1S/C28H38N2O4.2ClH/c1-17-18(12-23-21-15-26(33-4)24(31-2)13-19(21)6-9-29-23)7-10-30-11-8-20-14-25(32-3)27(34-5)16-22(20)28(17)30;;/h13-18,23,28-29H,6-12H2,1-5H3;2*1H/t17-,18+,23-,28+;;/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)C4=CC=CC(=C4)CNC(=O)NC56CC7CC(C5)CC(C7)C6)CSC8=NC=NN8
InChI: InChI=1S/C39H45N5O4S/c1-24-34(22-49-38-41-23-42-44-38)47-36(48-35(24)30-10-8-25(21-45)9-11-30)33-7-3-6-32(16-33)31-5-2-4-26(15-31)20-40-37(46)43-39-17-27-12-28(18-39)14-29(13-27)19-39/h2-11,15-16,23-24,27-29,34-36,45H,12-14,17-22H2,1H3,(H2,40,43,46)(H,41,42,44)/t24-,27?,28?,29?,34+,35+,36+,39?/m0/s1
SMILES: CC1(OC[C@@H](O1)[C@@H]2[C@@H]([C@@H]3[C@H](O2)OC4(O3)CCCCC4)OC(=O)C=C)C
InChI: InChI=1S/C18H26O7/c1-4-12(19)21-14-13(11-10-20-17(2,3)23-11)22-16-15(14)24-18(25-16)8-6-5-7-9-18/h4,11,13-16H,1,5-10H2,2-3H3/t11-,13-,14+,15-,16-/m1/s1
SMILES: CCCCCCCCCCCCCC[C@H]([C@@H]1[C@H](CO[Si](O1)(C(C)(C)C)C(C)(C)C)N=[N+]=[N-])O
InChI: InChI=1S/C26H53N3O3Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-23(30)24-22(28-29-27)21-31-33(32-24,25(2,3)4)26(5,6)7/h22-24,30H,8-21H2,1-7H3/t22-,23+,24-/m0/s1
SMILES: C1[C@H]2[C@@H](C3=CC=CC=C31)N(C(=O)O2)C(=O)C4=CC=CC=C4
InChI: InChI=1S/C17H13NO3/c19-16(11-6-2-1-3-7-11)18-15-13-9-5-4-8-12(13)10-14(15)21-17(18)20/h1-9,14-15H,10H2/t14-,15+/m0/s1
SMILES: C1OC2=C(O1)C=C(C=C2)CN3C(=O)[C@@H]4[C@H](C3=O)C5C6=CC=CC=C6C=CN5[C@@H]4C(=O)C7=CC=CS7
InChI: InChI=1S/C27H20N2O5S/c30-25(20-6-3-11-35-20)24-22-21(23-17-5-2-1-4-16(17)9-10-28(23)24)26(31)29(27(22)32)13-15-7-8-18-19(12-15)34-14-33-18/h1-12,21-24H,13-14H2/t21-,22+,23?,24-/m0/s1
SMILES: CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C5=CC=CC=C5)C(C)(C)O)O)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)OC(=O)C
InChI: InChI=1S/C40H46O13/c1-21-27(51-35(45)25-14-10-8-11-15-25)19-39(37(5,6)47)30(21)31(50-23(3)42)34(52-36(46)26-16-12-9-13-17-26)38(7)28(49-22(2)41)18-29-40(20-48-29,53-24(4)43)32(38)33(39)44/h8-17,27-29,31-34,44,47H,18-20H2,1-7H3/t27-,28-,29+,31+,32-,33-,34-,38+,39-,40-/m0/s1
SMILES: CC(C)[Si](C(C)C)(C(C)C)O[C@@H]1C[C@H]2[C@@H](C[C@H]3[C@H](O2)C[C@@H]([C@@](O3)(C)CCOCC4=CC=CC=C4)OCC5=CC=CC=C5)O[C@H]1CC(=O)O
InChI: InChI=1S/C39H58O8Si/c1-26(2)48(27(3)4,28(5)6)47-36-21-32-31(45-34(36)23-38(40)41)20-35-33(44-32)22-37(43-25-30-16-12-9-13-17-30)39(7,46-35)18-19-42-24-29-14-10-8-11-15-29/h8-17,26-28,31-37H,18-25H2,1-7H3,(H,40,41)/t31-,32+,33-,34+,35+,36-,37+,39-/m1/s1
SMILES: C[C@@H](COC)C1=C(C(=NO1)C2=CC=CC=C2)C3=N[C@H]([C@@H](O3)C4=CC=CC=C4)COC
InChI: InChI=1S/C24H26N2O4/c1-16(14-27-2)22-20(21(26-30-22)17-10-6-4-7-11-17)24-25-19(15-28-3)23(29-24)18-12-8-5-9-13-18/h4-13,16,19,23H,14-15H2,1-3H3/t16-,19-,23-/m0/s1
SMILES: C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@@H]3[C@]4([C@]2([C@]5(CCC(=C[C@H]5O3)C)COC(=O)[C@H]1O)C)CO4
InChI: InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3/b6-4+,7-5-/t17-,18-,19-,20-,23+,25-,26-,27+/m1/s1
SMILES: CC(C)N(C(C)C)P(OCCC#N)O[C@H]1[C@@H]2[C@@H](O[C@]1(CO2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)N6C=NC7=C(N=CN=C76)NC(=O)C8=CC=CC=C8
InChI: InChI=1S/C48H52N7O8P/c1-32(2)55(33(3)4)64(61-27-13-26-49)63-42-41-46(54-31-52-40-43(50-30-51-44(40)54)53-45(56)34-14-9-7-10-15-34)62-47(42,28-59-41)29-60-48(35-16-11-8-12-17-35,36-18-22-38(57-5)23-19-36)37-20-24-39(58-6)25-21-37/h7-12,14-25,30-33,41-42,46H,13,27-29H2,1-6H3,(H,50,51,53,56)/t41-,42+,46-,47-,64?/m1/s1
SMILES: COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)OC
InChI: InChI=1S/C21H26N2O2/c1-4-14-13-23-10-8-15(14)11-20(23)21(25-3)17-7-9-22-19-6-5-16(24-2)12-18(17)19/h4-7,9,12,14-15,20-21H,1,8,10-11,13H2,2-3H3/t14-,15-,20+,21-/m0/s1
SMILES: C[C@H]1CC[C@@H]([C@@H](C1)OC(=O)CSC2=NC(=O)C=C(N2CC=C)N)C(C)C
InChI: InChI=1S/C19H29N3O3S/c1-5-8-22-16(20)10-17(23)21-19(22)26-11-18(24)25-15-9-13(4)6-7-14(15)12(2)3/h5,10,12-15H,1,6-9,11,20H2,2-4H3/t13-,14+,15+/m0/s1
SMILES: C[C@H]1[C@@](NC(=N1)C2=CN(C(=O)C=C2)OC(F)F)(C3=CC=C(C=C3)F)C4=CN=C(C=C4)F
InChI: InChI=1S/C21H16F4N4O2/c1-12-21(14-3-6-16(22)7-4-14,15-5-8-17(23)26-10-15)28-19(27-12)13-2-9-18(30)29(11-13)31-20(24)25/h2-12,20H,1H3,(H,27,28)/t12-,21+/m0/s1
SMILES: CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]3C(=O)[O-])C=C4
InChI: InChI=1S/C20H23NO5S/c1-2-26-20(25)16-12-5-3-4-6-13(12)27-18(16)21-17(22)14-10-7-8-11(9-10)15(14)19(23)24/h7-8,10-11,14-15H,2-6,9H2,1H3,(H,21,22)(H,23,24)/p-1/t10-,11+,14-,15+/m1/s1
SMILES: C1=CC=C(C=C1)[C@@]23[C@H]4C=CC5=C(C=C4O[C@@](O2)(C6=CC=CC=C36)C7=CC=CC=C7)[C@]8([C@@H](C5=O)[C@@]9(C1=CC=CC=C1[C@]8(O9)C1=CC=CC=C1)C1=CC=CC=C1)Br
InChI: InChI=1S/C50H33BrO4/c51-48-42-31-43-41(46(32-17-5-1-6-18-32)38-26-14-16-28-40(38)50(53-43,55-46)35-23-11-4-12-24-35)30-29-36(42)44(52)45(48)47(33-19-7-2-8-20-33)37-25-13-15-27-39(37)49(48,54-47)34-21-9-3-10-22-34/h1-31,41,45H/t41-,45-,46+,47-,48+,49+,50-/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1N2C(=NN=C2S[C@@H](C)C(=O)N(C)C)C3=CC=C(C=C3)OC
InChI: InChI=1S/C21H30N4O2S/c1-14-8-6-7-9-18(14)25-19(16-10-12-17(27-5)13-11-16)22-23-21(25)28-15(2)20(26)24(3)4/h10-15,18H,6-9H2,1-5H3/t14-,15+,18+/m1/s1
SMILES: C1C[C@H]2C[C@@H]1C[C@H]2NS(=O)(=O)C3=C(C=CC(=C3)Cl)Cl
InChI: InChI=1S/C13H15Cl2NO2S/c14-10-3-4-11(15)13(7-10)19(17,18)16-12-6-8-1-2-9(12)5-8/h3-4,7-9,12,16H,1-2,5-6H2/t8-,9+,12-/m1/s1
SMILES: CC(C)[C@@H]1CC[C@H]([C@@H](C1)C(C)(C)C2=CC=CC=C2)OC(=O)[N+]3=CC(=C(C=C3)OC)[Si](C(C)C)(C(C)C)C(C)C
InChI: InChI=1S/C34H54NO3Si/c1-23(2)27-17-18-30(29(21-27)34(9,10)28-15-13-12-14-16-28)38-33(36)35-20-19-31(37-11)32(22-35)39(24(3)4,25(5)6)26(7)8/h12-16,19-20,22-27,29-30H,17-18,21H2,1-11H3/q+1/t27-,29-,30-/m1/s1
SMILES: C[N+]1(CCCCC1CO)C/C=C/C2=C(C3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=NSC(=N4)N)SC2)C(=O)OCC5=CC=C(C=C5)OC.[I-]
InChI: InChI=1S/C31H38N6O7S2.HI/c1-37(13-5-4-8-20(37)15-38)14-6-7-19-17-45-27-23(22(19)30(41)44-16-18-9-11-21(42-2)12-10-18)26(39)24(27)33-29(40)25(35-43-3)28-34-31(32)46-36-28;/h6-7,9-12,20,23-24,27,38H,4-5,8,13-17H2,1-3H3,(H2-,32,33,34,36,40);1H/b7-6+,35-25-;/t20?,23?,24-,27+,37?;/m1./s1
SMILES: CCCN(C[C@@H](CO)O)C[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CCC(C5)O)C)C=C4C(=O)C6=CC=CC=C6C7=CC=CC=C7)C)O
InChI: InChI=1S/C41H53NO5/c1-4-22-42(25-30(45)26-43)27-40(47)19-16-35-38(40,3)18-15-34-37(2)17-14-29(44)23-39(37)20-21-41(34,35)33(24-39)36(46)32-13-9-8-12-31(32)28-10-6-5-7-11-28/h5-13,20-21,24,29-30,34-35,43-45,47H,4,14-19,22-23,25-27H2,1-3H3/t29?,30-,34+,35+,37+,38-,39-,40+,41+/m0/s1
SMILES: CC(=O)O[C@@H]1CC[C@]2([C@@H]3CC[C@@]4([C@@H]([C@@H]3C[C@@H]5[C@@]2(C1)O5)CC[C@@]4(C=C)O)C)C
InChI: InChI=1S/C23H34O4/c1-5-22(25)11-8-17-16-12-19-23(27-19)13-15(26-14(2)24)6-9-21(23,4)18(16)7-10-20(17,22)3/h5,15-19,25H,1,6-13H2,2-4H3/t15-,16+,17-,18-,19-,20-,21+,22-,23-/m1/s1
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC=C4[C@H]5[C@H]([C@@H](CC[C@@]5(CC[C@]4([C@@]3(CCC2C1(C)C)C)C)C)C)C)C
InChI: InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(3)34(2)26-29-43(41,6)32-33-45(36,46)8/h24,34-35,37-39,41H,10-23,25-33H2,1-9H3/t34-,35+,37?,38-,39+,41-,43-,44+,45-,46-/m1/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C(=O)C2=CC=CC=C2)C(C)C
InChI: InChI=1S/C18H24O3/c1-12(2)15-10-9-13(3)11-16(15)21-18(20)17(19)14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3/t13-,15+,16-/m1/s1
SMILES: CC1=CC(=CC=C1)[C@H]2[C@H]3CC=C[C@@H]3C4=C(N2)C=CC(=C4)C(=O)NCCC(=O)[O-]
InChI: InChI=1S/C23H24N2O3/c1-14-4-2-5-15(12-14)22-18-7-3-6-17(18)19-13-16(8-9-20(19)25-22)23(28)24-11-10-21(26)27/h2-6,8-9,12-13,17-18,22,25H,7,10-11H2,1H3,(H,24,28)(H,26,27)/p-1/t17-,18-,22-/m0/s1
SMILES: CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(CO)(C4=CC=CC=C4)O
InChI: InChI=1S/C17H21NO5/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10/h2-6,11-15,19,21H,7-9H2,1H3/t11?,12-,13+,14-,15+,17?
SMILES: COC1=NC2=C(C(=CN=C2C=C1)F)CCN3C[C@H]4C[C@@H]([C@H]4C3)NCC5=NC6=C(C=C5)SCC(=O)N6
InChI: InChI=1S/C25H27FN6O2S/c1-34-23-5-3-19-24(31-23)16(18(26)10-28-19)6-7-32-11-14-8-20(17(14)12-32)27-9-15-2-4-21-25(29-15)30-22(33)13-35-21/h2-5,10,14,17,20,27H,6-9,11-13H2,1H3,(H,29,30,33)/t14-,17+,20+/m1/s1
SMILES: C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)F)C(=O)O
InChI: InChI=1S/C8H10FN3O5/c9-4-5(14)3(1-13)17-7(4)12-2-10-6(11-12)8(15)16/h2-5,7,13-14H,1H2,(H,15,16)/t3-,4-,5-,7-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=S)N(CCOC)C2=C(N(C(=O)NC2=O)CC(C)C)N
InChI: InChI=1S/C19H33N5O3S/c1-12(2)11-24-16(20)15(17(25)22-18(24)26)23(9-10-27-4)19(28)21-14-8-6-5-7-13(14)3/h12-14H,5-11,20H2,1-4H3,(H,21,28)(H,22,25,26)/t13-,14-/m0/s1
SMILES: C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=C[C@H]([C@H]5O)O)C=C2
InChI: InChI=1S/C20H14O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-10,17,20-22H/t17-,20+/m1/s1
SMILES: C[C@]12CCC[C@]([C@@H]1CC(=O)C3=C2C=C(C=C3)OC)(C)C(=O)OC
InChI: InChI=1S/C19H24O4/c1-18-8-5-9-19(2,17(21)23-4)16(18)11-15(20)13-7-6-12(22-3)10-14(13)18/h6-7,10,16H,5,8-9,11H2,1-4H3/t16-,18-,19+/m1/s1
SMILES: CC1=C(C(=CC=C1)NC(=O)CN2CCN(CC2)CC(=O)N3CCC[C@@H]4[C@H]3CCCC4)C
InChI: InChI=1S/C25H38N4O2/c1-19-7-5-10-22(20(19)2)26-24(30)17-27-13-15-28(16-14-27)18-25(31)29-12-6-9-21-8-3-4-11-23(21)29/h5,7,10,21,23H,3-4,6,8-9,11-18H2,1-2H3,(H,26,30)/t21-,23-/m1/s1
SMILES: CC1=C[C@@]23[C@H]([C@@H]4[C@]2(C=C(OC4=O)C)OCCCO3)C(=O)O1
InChI: InChI=1S/C15H16O6/c1-8-6-14-10(12(16)20-8)11-13(17)21-9(2)7-15(11,14)19-5-3-4-18-14/h6-7,10-11H,3-5H2,1-2H3/t10-,11+,14-,15+
SMILES: CCC1=NN2C(=O)C=C(N=C2S1)COC(=O)CCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C19H20N4O5S/c1-2-14-21-23-15(24)9-11(20-19(23)29-14)10-28-16(25)7-8-22-17(26)12-5-3-4-6-13(12)18(22)27/h3-4,9,12-13H,2,5-8,10H2,1H3/t12-,13-/m0/s1
SMILES: CC1=C(C(=O)[C@@]2([C@H](C1=O)C[C@@H]3C(=CCN4N3C(=O)N(C4=O)C5=CC=CC=C5)[C@@H]2C6=CC(=C(C(=C6)OC)O)OC)C)C
InChI: InChI=1S/C31H31N3O7/c1-16-17(2)28(37)31(3)21(26(16)35)15-22-20(25(31)18-13-23(40-4)27(36)24(14-18)41-5)11-12-32-29(38)33(30(39)34(22)32)19-9-7-6-8-10-19/h6-11,13-14,21-22,25,36H,12,15H2,1-5H3/t21-,22+,25-,31+/m0/s1
SMILES: CC1=CC=C(C=C1)C[C@H](C(=O)N[C@H]2CC[C@H](C2)C(=O)N[C@H]3CCCC[C@@H]3N)NC(=O)C4(CCCC4)NC(=O)C5=CC=C(C=C5)C6=CC=CC=C6.Cl
InChI: InChI=1S/C41H51N5O4.ClH/c1-27-13-15-28(16-14-27)25-36(39(49)43-33-22-21-32(26-33)37(47)44-35-12-6-5-11-34(35)42)45-40(50)41(23-7-8-24-41)46-38(48)31-19-17-30(18-20-31)29-9-3-2-4-10-29;/h2-4,9-10,13-20,32-36H,5-8,11-12,21-26,42H2,1H3,(H,43,49)(H,44,47)(H,45,50)(H,46,48);1H/t32-,33+,34+,35+,36-;/m1./s1
SMILES: C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OC2=CC=CC=C2CC3=CC=C(C=C3)F)O)O)O)CO
InChI: InChI=1S/C20H23FO5/c21-15-7-5-12(6-8-15)9-13-3-1-2-4-16(13)26-17-10-14(11-22)18(23)20(25)19(17)24/h1-8,14,17-20,22-25H,9-11H2/t14-,17-,18-,19+,20+/m1/s1
SMILES: CCN1C(=CC(=N1)C(=O)C2=CC=CC=C2)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC=CC=C5)[C@H](C6CCCCC6)C(=O)O
InChI: InChI=1S/C36H46N4O3/c1-2-40-33(22-32(37-40)35(41)29-16-10-5-11-17-29)27-18-20-38(21-19-27)23-30-24-39(25-31(30)26-12-6-3-7-13-26)34(36(42)43)28-14-8-4-9-15-28/h3,5-7,10-13,16-17,22,27-28,30-31,34H,2,4,8-9,14-15,18-21,23-25H2,1H3,(H,42,43)/t30-,31+,34+/m0/s1
SMILES: CN([C@H]1CC(=NOC2CCCCO2)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OC(=O)NC6=C(C=C(C=C6)OC)OC)OCC=C)CCCCO)CCCCO)C(=O)OCCC=C
InChI: InChI=1S/C47H63N3O12/c1-6-8-25-58-46(54)50(3)41-30-38(49-62-42-17-11-14-26-57-42)35-27-31(15-9-12-22-51)34(16-10-13-23-52)43-36-28-33(19-21-39(36)61-47(41,44(35)43)59-24-7-2)60-45(53)48-37-20-18-32(55-4)29-40(37)56-5/h6-7,18-21,27-29,31,34,41-44,51-52H,1-2,8-17,22-26,30H2,3-5H3,(H,48,53)/t31-,34+,41-,42?,43+,44+,47+/m0/s1
SMILES: COC1=CC=C(C=C1)[C@@]23[C@@H](C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]2C6=C(C=C(C=C6OC)O)OC)C(=O)N(C5=O)C7=CC=CC(=C7)C(=O)O)C(=O)N(C3=O)NC8=C(C=C(C=C8)Cl)Cl
InChI: InChI=1S/C42H35Cl2N3O10/c1-55-25-10-7-21(8-11-25)42-29(38(50)47(41(42)54)45-31-14-9-22(43)16-30(31)44)19-28-26(36(42)35-32(56-2)17-24(48)18-33(35)57-3)12-13-27-34(28)39(51)46(37(27)49)23-6-4-5-20(15-23)40(52)53/h4-12,14-18,27-29,34,36,45,48H,13,19H2,1-3H3,(H,52,53)/t27-,28+,29-,34-,36+,42+/m0/s1
SMILES: CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4)NC
InChI: InChI=1S/C16H20N4O5/c1-6-10(18-2)13(22)9-7(5-25-15(17)23)16(24-3)14-8(19-14)4-20(16)11(9)12(6)21/h7-8,14,18-19H,4-5H2,1-3H3,(H2,17,23)/t7-,8?,14?,16-/m1/s1
SMILES: CC1(O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O1)OC)COC(=O)[C@@H]3[C@H]([C@H]4[C@@H]([C@H](O3)OC)OC(O4)(C)C)O)O)C
InChI: InChI=1S/C20H32O12/c1-19(2)29-11-9(21)8(27-17(24-5)14(11)31-19)7-26-16(23)13-10(22)12-15(18(25-6)28-13)32-20(3,4)30-12/h8-15,17-18,21-22H,7H2,1-6H3/t8-,9-,10+,11+,12+,13+,14+,15+,17+,18+/m1/s1
SMILES: C1[C@@H]2[C@@H]([C@@H]3[C@H](N2)CO[C@@H](O3)C4=CC=CC=C4)O[C@H](O1)C5=CC=CC=C5
InChI: InChI=1S/C20H21NO4/c1-3-7-13(8-4-1)19-22-11-15-17(24-19)18-16(21-15)12-23-20(25-18)14-9-5-2-6-10-14/h1-10,15-21H,11-12H2/t15-,16-,17+,18+,19+,20+/m1/s1
SMILES: CCOC1=CC=C(C=C1)C(=O)N/N=C\C2=CC=C(O2)[C@H]3C[C@H]3C
InChI: InChI=1S/C18H20N2O3/c1-3-22-14-6-4-13(5-7-14)18(21)20-19-11-15-8-9-17(23-15)16-10-12(16)2/h4-9,11-12,16H,3,10H2,1-2H3,(H,20,21)/b19-11-/t12-,16+/m1/s1
SMILES: C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CCC(=O)OC3=CC(=C(C=C3Cl)Cl)Cl
InChI: InChI=1S/C17H16Cl3NO4/c18-11-7-13(20)14(8-12(11)19)25-15(22)5-6-21-16(23)9-3-1-2-4-10(9)17(21)24/h7-10H,1-6H2/t9-,10+
SMILES: COC1=CC(=C(C=C1)OCC(=O)N2CCC[C@H]3[C@H]2CCCC3)[N+](=O)[O-]
InChI: InChI=1S/C18H24N2O5/c1-24-14-8-9-17(16(11-14)20(22)23)25-12-18(21)19-10-4-6-13-5-2-3-7-15(13)19/h8-9,11,13,15H,2-7,10,12H2,1H3/t13-,15+/m0/s1
SMILES: CCN1C(=O)[C@@H]2CC[C@H]3[C@@H]([C@@H]2C1=O)[C@@H]([C@@H](CC3=NOC[C@H](COCC4=CC=CO4)O)O)O
InChI: InChI=1S/C22H30N2O8/c1-2-24-21(28)15-6-5-14-16(8-17(26)20(27)18(14)19(15)22(24)29)23-32-10-12(25)9-30-11-13-4-3-7-31-13/h3-4,7,12,14-15,17-20,25-27H,2,5-6,8-11H2,1H3/t12-,14+,15+,17+,18-,19+,20+/m0/s1
SMILES: CCC(=O)N1[C@@H]([C@@H]2CCC3=C(C2=N1)C=C(C=C3)OC)C4=CC(=CC=C4)[N+](=O)[O-]
InChI: InChI=1S/C21H21N3O4/c1-3-19(25)23-21(14-5-4-6-15(11-14)24(26)27)17-10-8-13-7-9-16(28-2)12-18(13)20(17)22-23/h4-7,9,11-12,17,21H,3,8,10H2,1-2H3/t17-,21-/m1/s1
SMILES: C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)O)O)O)O
InChI: InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6+,8-,9+,10+,11-,12+,13+,15-,16-/m0/s1
SMILES: COC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](C[C@@H](S2)N=[N+]=[N-])OC(=O)C3=CC=C(C=C3)OC
InChI: InChI=1S/C21H21N3O6S/c1-27-15-7-3-13(4-8-15)20(25)29-12-18-17(11-19(31-18)23-24-22)30-21(26)14-5-9-16(28-2)10-6-14/h3-10,17-19H,11-12H2,1-2H3/t17-,18+,19+/m0/s1
SMILES: C[C@]12CCCC([C@@H]1[C@@H](C[C@]34[C@@H]2CC[C@H](C3)C(=C)C4)O)(C)C
InChI: InChI=1S/C20H32O/c1-13-10-20-11-14(13)6-7-16(20)19(4)9-5-8-18(2,3)17(19)15(21)12-20/h14-17,21H,1,5-12H2,2-4H3/t14-,15-,16-,17+,19-,20-/m1/s1
SMILES: CC1=CCC[C@]2([C@H]1CC[C@@]3([C@@H]2CC=C(C3=O)C)C(=O)C)C
InChI: InChI=1S/C19H26O2/c1-12-6-5-10-18(4)15(12)9-11-19(14(3)20)16(18)8-7-13(2)17(19)21/h6-7,15-16H,5,8-11H2,1-4H3/t15-,16+,18-,19-/m0/s1
SMILES: CCC1=C(C2=CC=CC=C2O1)C[NH+](C)CN3C(=O)[C@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C21H24N2O3/c1-3-18-17(14-8-6-7-11-19(14)26-18)12-22(2)13-23-20(24)15-9-4-5-10-16(15)21(23)25/h4-8,11,15-16H,3,9-10,12-13H2,1-2H3/p+1/t15-,16-/m0/s1
SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)C4=CC=C(C=C4)O)O
InChI: InChI=1S/C37H54N4O7S/c1-36(2,3)40-34(45)30-21-26-14-10-11-15-27(26)22-41(30)23-31(43)29(20-24-12-8-7-9-13-24)38-35(46)32(37(4,5)49(6,47)48)39-33(44)25-16-18-28(42)19-17-25/h7-9,12-13,16-19,26-27,29-32,42-43H,10-11,14-15,20-23H2,1-6H3,(H,38,46)(H,39,44)(H,40,45)/t26-,27+,29-,30-,31+,32+/m0/s1
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)C(F)(F)F
InChI: InChI=1S/C11H11F3N4O4/c12-11(13,14)8-5-9(16-2-15-8)18(3-17-5)10-7(21)6(20)4(1-19)22-10/h2-4,6-7,10,19-21H,1H2/t4-,6-,7+,10-/m1/s1
SMILES: CC(=O)O[C@@H]1C[C@@H]2[C@](C=C(C(=O)C2(C)C)OC(=O)C)([C@@H]3[C@@]1([C@H](C(C[C@H]3O)(C)C=C)OC(=O)C)O)C
InChI: InChI=1S/C26H36O9/c1-9-24(7)11-16(30)20-25(8)12-17(33-13(2)27)21(31)23(5,6)18(25)10-19(34-14(3)28)26(20,32)22(24)35-15(4)29/h9,12,16,18-20,22,30,32H,1,10-11H2,2-8H3/t16-,18+,19-,20-,22+,24?,25+,26+/m1/s1
SMILES: CCN1C2=C(C=C(C=C2)C(=O)O[C@H](C)C(=O)N[C@@H]3CCC[C@@H]([C@@H]3C)C)N=N1
InChI: InChI=1S/C20H28N4O3/c1-5-24-18-10-9-15(11-17(18)22-23-24)20(26)27-14(4)19(25)21-16-8-6-7-12(2)13(16)3/h9-14,16H,5-8H2,1-4H3,(H,21,25)/t12-,13-,14+,16+/m0/s1
SMILES: C1=CC=C(C=C1)N2[C@@H]([C@H]3[C@@H](O2)C(=O)N(C3=O)C4=CC(=CC=C4)Cl)C5=CC=C(C=C5)O
InChI: InChI=1S/C23H17ClN2O4/c24-15-5-4-8-17(13-15)25-22(28)19-20(14-9-11-18(27)12-10-14)26(30-21(19)23(25)29)16-6-2-1-3-7-16/h1-13,19-21,27H/t19-,20+,21+/m0/s1
SMILES: CC(C)OCCCN([C@@H]1CC(=C[C@@H]([C@H]1O)OC2=CC=CC=C2I)C(=O)NCCO)C(=O)C3=CC4=C(O3)C(=CC=C4)OC
InChI: InChI=1S/C31H37IN2O8/c1-19(2)40-15-7-13-34(31(38)27-17-20-8-6-11-25(39-3)29(20)42-27)23-16-21(30(37)33-12-14-35)18-26(28(23)36)41-24-10-5-4-9-22(24)32/h4-6,8-11,17-19,23,26,28,35-36H,7,12-16H2,1-3H3,(H,33,37)/t23-,26+,28+/m1/s1
SMILES: C[C@@]12CC[C@H]3[C@@H]([C@@H]1CC[C@@H]2OC(=O)C4=CC=CC=C4)CCC5=CC(=O)CC[C@@]35C=O
InChI: InChI=1S/C26H30O4/c1-25-13-12-22-20(8-7-18-15-19(28)11-14-26(18,22)16-27)21(25)9-10-23(25)30-24(29)17-5-3-2-4-6-17/h2-6,15-16,20-23H,7-14H2,1H3/t20-,21+,22+,23+,25-,26+/m1/s1
SMILES: CC(C)[Si](C(C)C)(C(C)C)OCC[C@@]1([C@H]2CCCC3([C@@]2(CCC1=C)C)OCCO3)C
InChI: InChI=1S/C26H48O3Si/c1-19(2)30(20(3)4,21(5)6)29-16-15-24(8)22(7)12-14-25(9)23(24)11-10-13-26(25)27-17-18-28-26/h19-21,23H,7,10-18H2,1-6,8-9H3/t23-,24+,25-/m1/s1
SMILES: C1C[C@H]2[C@@H](C[C@@H]1N2)NC(=O)C3=CC=C(C=C3)OC4=CC=C(O4)C(F)(F)F
InChI: InChI=1S/C18H17F3N2O3/c19-18(20,21)15-7-8-16(26-15)25-12-4-1-10(2-5-12)17(24)23-14-9-11-3-6-13(14)22-11/h1-2,4-5,7-8,11,13-14,22H,3,6,9H2,(H,23,24)/t11-,13+,14-/m1/s1
SMILES: C1CC[C@H]2[C@H](C1)C(=O)N(C2=O)CCC(=O)NCC3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C19H22N2O5/c22-17(20-10-12-5-6-15-16(9-12)26-11-25-15)7-8-21-18(23)13-3-1-2-4-14(13)19(21)24/h5-6,9,13-14H,1-4,7-8,10-11H2,(H,20,22)/t13-,14-/m0/s1
SMILES: CC(=O)N(CC12CC3CC(C1)CC(C3)C2)[C@@H]4C=C([C@H]5[C@@H]([C@H]4O)OC6=C5C=C(C=C6OC)CO)C(=O)NCCO
InChI: InChI=1S/C30H40N2O7/c1-16(35)32(15-30-11-17-5-18(12-30)7-19(6-17)13-30)23-10-22(29(37)31-3-4-33)25-21-8-20(14-34)9-24(38-2)27(21)39-28(25)26(23)36/h8-10,17-19,23,25-26,28,33-34,36H,3-7,11-15H2,1-2H3,(H,31,37)/t17?,18?,19?,23-,25+,26+,28+,30?/m1/s1
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@@H]3[C@@H](C2=O)N(N=C3C(=O)OC)N=O
InChI: InChI=1S/C14H12N4O5/c1-7-3-5-8(6-4-7)17-12(19)9-10(14(21)23-2)15-18(16-22)11(9)13(17)20/h3-6,9,11H,1-2H3/t9-,11-/m0/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H](C=C(O1)N2C(=CC(=O)NC2=O)/C=C(/C(=O)OC)\Br)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C25H41BrN2O7Si2/c1-24(2,3)36(8,9)33-15-19-18(35-37(10,11)25(4,5)6)14-21(34-19)28-16(12-17(26)22(30)32-7)13-20(29)27-23(28)31/h12-14,18-19H,15H2,1-11H3,(H,27,29,31)/b17-12-/t18-,19+/m0/s1
SMILES: CC1=C([C@@H]([C@@H]2C(=N1)CC(CC2=O)(C)C)C3=CC=C(C=C3)F)C(=O)OC[C@H]4CCCO4
InChI: InChI=1S/C24H28FNO4/c1-14-20(23(28)30-13-17-5-4-10-29-17)21(15-6-8-16(25)9-7-15)22-18(26-14)11-24(2,3)12-19(22)27/h6-9,17,21-22H,4-5,10-13H2,1-3H3/t17-,21+,22-/m1/s1
SMILES: C1[C@H]([C@@H](C2=CC=CC=C21)CO)NC(=O)C3=CC4=C(N3)C=CC(=C4)Cl
InChI: InChI=1S/C19H17ClN2O2/c20-13-5-6-16-12(7-13)9-18(21-16)19(24)22-17-8-11-3-1-2-4-14(11)15(17)10-23/h1-7,9,15,17,21,23H,8,10H2,(H,22,24)/t15-,17-/m1/s1
SMILES: C1CC[C@H]2[C@@H](C1)C[C@H](N2)C(=O)N3CC[C@H]3C(=O)C4=NC5=CC=CC=C5S4
InChI: InChI=1S/C20H23N3O2S/c24-18(19-22-14-7-3-4-8-17(14)26-19)16-9-10-23(16)20(25)15-11-12-5-1-2-6-13(12)21-15/h3-4,7-8,12-13,15-16,21H,1-2,5-6,9-11H2/t12-,13-,15-,16-/m0/s1
SMILES: CC1([C@H]2CC[C@@]13CS(=O)(=O)N([C@H]3C2)C(=O)[C@H](CC4=CC=CC=C4)N(CC5=CC=C(C=C5)OC)C(=O)CCl)C
InChI: InChI=1S/C29H35ClN2O5S/c1-28(2)22-13-14-29(28)19-38(35,36)32(25(29)16-22)27(34)24(15-20-7-5-4-6-8-20)31(26(33)17-30)18-21-9-11-23(37-3)12-10-21/h4-12,22,24-25H,13-19H2,1-3H3/t22-,24-,25-,29-/m0/s1
SMILES: C[C@H]1CC[C@@H]([C@H](C1)OC(=O)N(CC2=CC=CC=C2)C[C@@]3(CC[C@@H]4[C@@]3(CC[C@H]5[C@]46C=C[C@@]7([C@@]5(CCC(C7)O)C)C=C6C(=O)C8=CC=CO8)C)O)C(C)C
InChI: InChI=1S/C45H59NO6/c1-29(2)33-14-13-30(3)24-36(33)52-40(49)46(27-31-10-7-6-8-11-31)28-44(50)20-17-38-42(44,5)19-16-37-41(4)18-15-32(47)25-43(41)21-22-45(37,38)34(26-43)39(48)35-12-9-23-51-35/h6-12,21-23,26,29-30,32-33,36-38,47,50H,13-20,24-25,27-28H2,1-5H3/t30-,32?,33+,36-,37+,38+,41+,42-,43-,44+,45+/m0/s1
SMILES: CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C3CCCCC3)NC(=O)C4=NC=CN=C4)C(=O)N[C@@H](CC5CC5)C(=O)C(=O)NCC=C)C
InChI: InChI=1S/C37H53N7O6/c1-7-15-40-34(49)29(45)24(18-21-13-14-21)41-33(48)28-26-23(37(26,5)6)20-44(28)35(50)30(36(2,3)4)43-32(47)27(22-11-9-8-10-12-22)42-31(46)25-19-38-16-17-39-25/h7,16-17,19,21-24,26-28,30H,1,8-15,18,20H2,2-6H3,(H,40,49)(H,41,48)(H,42,46)(H,43,47)/t23-,24-,26-,27-,28-,30+/m0/s1
SMILES: C1C=C[C@H]2[C@H]1[C@H](NC3=C2C=C(C=C3)C(F)(F)F)C4=CC=CC=N4
InChI: InChI=1S/C18H15F3N2/c19-18(20,21)11-7-8-15-14(10-11)12-4-3-5-13(12)17(23-15)16-6-1-2-9-22-16/h1-4,6-10,12-13,17,23H,5H2/t12-,13-,17-/m0/s1
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI: InChI=1S/C47H82N5O11P/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-45(54)62-40(36-59-44(53)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)37-60-64(57,58)61-38-42-41(50-51-48)34-43(63-42)52-35-39(3)46(55)49-47(52)56/h18-19,35,40-43H,4-17,20-34,36-38H2,1-3H3,(H,57,58)(H,49,55,56)/b19-18-/t40-,41+,42-,43-/m1/s1