EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C
InChI: InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-26,29H,3,7-17H2,1-2,4-6H3/t20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2[C@H](CC(=O)NC2=O)S)COP(=O)(O)O)O
InChI: InChI=1S/C9H15N2O8PS/c12-4-1-7(19-5(4)3-18-20(15,16)17)11-8(21)2-6(13)10-9(11)14/h4-5,7-8,12,21H,1-3H2,(H,10,13,14)(H2,15,16,17)/t4-,5+,7+,8-/m0/s1
SMILES: CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)CO
InChI: InChI=1S/C20H24N2O/c1-2-20-9-5-10-21-11-8-16-15-6-3-4-7-17(15)22(14(12-20)13-23)18(16)19(20)21/h3-4,6-7,12,19,23H,2,5,8-11,13H2,1H3/t19-,20+/m1/s1
SMILES: COC(=O)[C@@]1([C@H]2[C@@H]([C@@H]([NH2+]1)C3=CC(=CC=C3)F)C(=O)N(C2=O)C4=CC=CC=C4)CO
InChI: InChI=1S/C21H19FN2O5/c1-29-20(28)21(11-25)16-15(17(23-21)12-6-5-7-13(22)10-12)18(26)24(19(16)27)14-8-3-2-4-9-14/h2-10,15-17,23,25H,11H2,1H3/p+1/t15-,16-,17-,21-/m0/s1
SMILES: CCOC(=O)C1=CSC(=N1)[C@H]([C@@](C)([C@@H](C)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC)NC(=O)C2COC(=N2)[C@H]([C@H](C)[Se]C3=CC=CC=C3)NC(=O)[C@@H]4[C@H](OC(N4C(=O)OCC[Si](C)(C)C)(C)C)C
InChI: InChI=1S/C49H83N5O10SSeSi3/c1-17-59-46(57)38-32-65-45(51-38)41(49(13,64-69(21-5,22-6)23-7)35(10)63-68(18-2,19-3)20-4)53-42(55)37-31-61-44(50-37)39(34(9)66-36-27-25-24-26-28-36)52-43(56)40-33(8)62-48(11,12)54(40)47(58)60-29-30-67(14,15)16/h24-28,32-35,37,39-41H,17-23,29-31H2,1-16H3,(H,52,56)(H,53,55)/t33-,34+,35-,37?,39+,40+,41-,49-/m1/s1
SMILES: CC(C)OC(=O)[C@@H]1C[C@H]([C@@H]2[C@@H](O1)[C@@H]3[C@H](O2)OC(O3)(C)C)OC(=O)C
InChI: InChI=1S/C16H24O8/c1-7(2)19-14(18)10-6-9(20-8(3)17)11-12(21-10)13-15(22-11)24-16(4,5)23-13/h7,9-13,15H,6H2,1-5H3/t9-,10+,11-,12-,13-,15-/m1/s1
SMILES: C[C@H]1CCC[C@@H]1OC(=O)C2=C(C3=C(N2)C[C@@H]([C@@H](C3=O)C(=O)OC)C)C
InChI: InChI=1S/C19H25NO5/c1-9-6-5-7-13(9)25-19(23)16-11(3)15-12(20-16)8-10(2)14(17(15)21)18(22)24-4/h9-10,13-14,20H,5-8H2,1-4H3/t9-,10-,13-,14-/m0/s1
SMILES: C[C@@]1([C@]2([C@@]1(C3(N=C2N)OCCO3)C#N)C#N)C4=CC=C(C=C4)Br
InChI: InChI=1S/C16H13BrN4O2/c1-13(10-2-4-11(17)5-3-10)14(8-18)12(20)21-16(15(13,14)9-19)22-6-7-23-16/h2-5H,6-7H2,1H3,(H2,20,21)/t13-,14-,15+/m0/s1
SMILES: C[C@H]1[C@@H](C[C@H](O1)C[N+](C)(C)C)OCC2=CC=CC=C2
InChI: InChI=1S/C16H26NO2/c1-13-16(10-15(19-13)11-17(2,3)4)18-12-14-8-6-5-7-9-14/h5-9,13,15-16H,10-12H2,1-4H3/q+1/t13-,15-,16+/m0/s1
SMILES: CCO[C@H]1[C@@H](CC(=O)O1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)C3=C(C=C(C=C3)OC(C)C)Cl
InChI: InChI=1S/C26H36ClN3O7/c1-6-35-26-19(13-21(31)37-26)28-24(33)20-8-7-11-30(20)25(34)22(14(2)3)29-23(32)17-10-9-16(12-18(17)27)36-15(4)5/h9-10,12,14-15,19-20,22,26H,6-8,11,13H2,1-5H3,(H,28,33)(H,29,32)/t19-,20+,22+,26-/m1/s1
SMILES: CC1=CC(=C(C=C1Cl)OC)NC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C18H21ClN2O4/c1-10-7-14(15(25-2)8-13(10)19)20-16(22)9-21-17(23)11-5-3-4-6-12(11)18(21)24/h7-8,11-12H,3-6,9H2,1-2H3,(H,20,22)/t11-,12-/m0/s1
SMILES: C[C@]1([C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3Cl)O)O)C(=O)NC
InChI: InChI=1S/C12H14ClN5O4/c1-12(11(21)14-2)7(20)6(19)10(22-12)18-4-17-5-8(13)15-3-16-9(5)18/h3-4,6-7,10,19-20H,1-2H3,(H,14,21)/t6-,7+,10-,12+/m1/s1
SMILES: CC(=O)OC1=C(C=C(C(=C1)SCC2=CC=CC=C2)[C@@H]3[C@@H](N=C(O3)C4=CC=C(C=C4)OC)C(=O)OC)OCC5=CC=CC=C5
InChI: InChI=1S/C34H31NO7S/c1-22(36)41-29-19-30(43-21-24-12-8-5-9-13-24)27(18-28(29)40-20-23-10-6-4-7-11-23)32-31(34(37)39-3)35-33(42-32)25-14-16-26(38-2)17-15-25/h4-19,31-32H,20-21H2,1-3H3/t31-,32-/m1/s1
SMILES: COC1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H](C2=O)N(N=N3)CC4=CC=C(C=C4)Cl
InChI: InChI=1S/C18H15ClN4O3/c1-26-14-8-6-13(7-9-14)23-17(24)15-16(18(23)25)22(21-20-15)10-11-2-4-12(19)5-3-11/h2-9,15-16H,10H2,1H3/t15-,16+/m1/s1
SMILES: C[C@@H]1[C@@H](O[C@H](O[C@H]1C2=CC(=C(C=C2)O)OC)C)C
InChI: InChI=1S/C14H20O4/c1-8-9(2)17-10(3)18-14(8)11-5-6-12(15)13(7-11)16-4/h5-10,14-15H,1-4H3/t8-,9+,10-,14-/m1/s1
SMILES: CC1=CC2=C(C=C[C@@H]3N2[C@H]([C@H](C34C(=O)C5=CC=CC=C5C4=O)C6=CC(=C(C(=C6)OC)OC)OC)C(=O)C7=CC=CC=C7)C=C1
InChI: InChI=1S/C37H31NO6/c1-21-14-15-22-16-17-30-37(35(40)25-12-8-9-13-26(25)36(37)41)31(24-19-28(42-2)34(44-4)29(20-24)43-3)32(38(30)27(22)18-21)33(39)23-10-6-5-7-11-23/h5-20,30-32H,1-4H3/t30-,31+,32+/m0/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)OC(=NC2=CC=CC=C2)C(F)(F)F)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI: InChI=1S/C41H42F3NO9Si/c1-40(2,3)55(4,5)49-26-31-32(51-35(46)27-18-10-6-11-19-27)33(52-36(47)28-20-12-7-13-21-28)34(53-37(48)29-22-14-8-15-23-29)38(50-31)54-39(41(42,43)44)45-30-24-16-9-17-25-30/h6-25,31-34,38H,26H2,1-5H3/t31-,32-,33+,34-,38?/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C4CCCCC4)C5CCCCC5)CN(C6=CC(=O)CC[C@]36C)C(=O)OC(C)(C)C
InChI: InChI=1S/C37H58N2O4/c1-35(2,3)43-34(42)39-23-27-28-16-17-30(36(28,4)21-19-29(27)37(5)20-18-26(40)22-31(37)39)33(41)38-32(24-12-8-6-9-13-24)25-14-10-7-11-15-25/h22,24-25,27-30,32H,6-21,23H2,1-5H3,(H,38,41)/t27-,28-,29-,30+,36-,37+/m0/s1
SMILES: CC1=CC2=C(C=C1)C(=O)N(C(=O)C2(F)F)[C@@H]3CCCC[C@H]3OC(C)(C)C
InChI: InChI=1S/C20H25F2NO3/c1-12-9-10-13-14(11-12)20(21,22)18(25)23(17(13)24)15-7-5-6-8-16(15)26-19(2,3)4/h9-11,15-16H,5-8H2,1-4H3/t15-,16-/m1/s1
SMILES: C1[C@H](N2[C@@H]([C@@H]([C@H]([C@@H]([C@H]2O1)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)C#N)C6=CC=CC=C6
InChI: InChI=1S/C35H34N2O4/c36-21-30-32(38-22-26-13-5-1-6-14-26)33(39-23-27-15-7-2-8-16-27)34(40-24-28-17-9-3-10-18-28)35-37(30)31(25-41-35)29-19-11-4-12-20-29/h1-20,30-35H,22-25H2/t30-,31+,32+,33-,34+,35-/m1/s1
SMILES: C[C@@H]1CC12[C@H]3C[C@H]4C(=C)CCC[C@@]4(C[C@H]3OC2=O)C
InChI: InChI=1S/C17H24O2/c1-10-5-4-6-16(3)9-14-13(7-12(10)16)17(8-11(17)2)15(18)19-14/h11-14H,1,4-9H2,2-3H3/t11-,12+,13+,14-,16-,17?/m1/s1
SMILES: CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C.CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)C
InChI: InChI=1S/C24H36O5.C15H28O7P2/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19;1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3;7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b;14-9+,15-11+/t14-,15-,16-,18+,19+,20-,21-,23-;/m0./s1
SMILES: CN1C[C@H]([C@@H]([C@H]1C2=C3C(=C4C=CC(=N4)C(=C5C=CC(=N5)C(=C6C=CC(=C(C(=C2)N3)C7=CC=CC=C7)N6)C8=CC=CC=C8)C9=CC=CC=C9)C1=CC=CC=C1)[N+](=O)[O-])C1=CC=CC=C1
InChI: InChI=1S/C55H42N6O2/c1-60-34-41(35-17-7-2-8-18-35)55(61(62)63)54(60)40-33-48-51(38-23-13-5-14-24-38)46-30-29-44(57-46)49(36-19-9-3-10-20-36)42-27-28-43(56-42)50(37-21-11-4-12-22-37)45-31-32-47(58-45)52(53(40)59-48)39-25-15-6-16-26-39/h2-33,41,54-55,57,59H,34H2,1H3/t41-,54+,55-/m0/s1
SMILES: C[Si](C)(C)CCOCN1C2=CC=CC=C2C3=C4C(=C5C6=CC=CC=C6N(C5=C31)[C@@H]7C[C@H]8[C@@H]([C@H](O7)CI)OC(=O)N8CC9=CC=CC=C9)C(=O)N(C4=O)CC1=CC=CC=C1
InChI: InChI=1S/C47H45IN4O6Si/c1-59(2,3)23-22-56-28-51-33-20-12-10-18-31(33)38-40-41(46(54)50(45(40)53)27-30-16-8-5-9-17-30)39-32-19-11-13-21-34(32)52(43(39)42(38)51)37-24-35-44(36(25-48)57-37)58-47(55)49(35)26-29-14-6-4-7-15-29/h4-21,35-37,44H,22-28H2,1-3H3/t35-,36+,37-,44-/m0/s1
SMILES: CC1([C@H]2C[C@@H]([C@H]([C@@H]1C2)NS(=O)(=O)C3=CC4=C(C=C3)OC5=CC=CC=C54)C/C=C\CCCC(=O)O)C
InChI: InChI=1S/C28H33NO5S/c1-28(2)19-15-18(9-5-3-4-6-12-26(30)31)27(23(28)16-19)29-35(32,33)20-13-14-25-22(17-20)21-10-7-8-11-24(21)34-25/h3,5,7-8,10-11,13-14,17-19,23,27,29H,4,6,9,12,15-16H2,1-2H3,(H,30,31)/b5-3-/t18-,19-,23-,27+/m0/s1
SMILES: CC(C)C[C@@H](C(=O)OC)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H]2C[C@H]2[C@@H](CN)O
InChI: InChI=1S/C22H33N3O5/c1-13(2)9-18(22(29)30-3)25-21(28)17(10-14-7-5-4-6-8-14)24-20(27)16-11-15(16)19(26)12-23/h4-8,13,15-19,26H,9-12,23H2,1-3H3,(H,24,27)(H,25,28)/t15-,16+,17+,18+,19-/m1/s1
SMILES: C[C@H]1[C@@H](CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)O
InChI: InChI=1S/C30H52O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21+,22+,23-,24+,26+,27+,28-,29+,30-/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)CNS(=O)(=O)C5=CC=CC=C5)CN6CCC[C@H]6C(=O)OC(C)(C)C
InChI: InChI=1S/C41H48N2O7S/c1-28-37(26-43-23-9-14-36(43)39(45)50-41(2,3)4)48-40(49-38(28)32-17-15-29(27-44)16-18-32)33-21-19-31(20-22-33)34-11-8-10-30(24-34)25-42-51(46,47)35-12-6-5-7-13-35/h5-8,10-13,15-22,24,28,36-38,40,42,44H,9,14,23,25-27H2,1-4H3/t28-,36-,37+,38+,40+/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=C4)C#C[C]5[CH][CH][CH][CH]5)C)C.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChI: InChI=1S/C34H47.C5H5.Fe/c1-24(2)9-8-10-25(3)30-17-18-31-29-16-15-28-23-27(14-13-26-11-6-7-12-26)19-21-33(28,4)32(29)20-22-34(30,31)5;1-2-4-5-3-1;/h6-7,11-12,15,23-25,29-32H,8-10,16-22H2,1-5H3;1-5H;/q;;+2/t25-,29+,30-,31+,32+,33+,34-;;/m1../s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=CC=C(C=C4)OCCO)Cl)C5=C(C(=C(C(=C5F)F)F)F)F)Cl)[C@@H]6[C@H]1C(=O)N(C6=O)C7=CC(=CC(=C7)C(F)(F)F)C(F)(F)F
InChI: InChI=1S/C36H21Cl2F11N2O6/c37-33-12-20-18(5-6-19-21(20)30(54)50(29(19)53)16-10-14(35(44,45)46)9-15(11-16)36(47,48)49)22(13-1-3-17(4-2-13)57-8-7-52)34(33,38)32(56)51(31(33)55)28-26(42)24(40)23(39)25(41)27(28)43/h1-5,9-11,19-22,52H,6-8,12H2/t19-,20+,21-,22-,33+,34-/m0/s1
SMILES: CC(C)C[C@@H](C(=O)N1[C@H]2[C@@H](CN1)N(CC2=O)C(=O)C3=CC=CC=N3)NC(=O)C4=CC=CC=C4
InChI: InChI=1S/C24H27N5O4/c1-15(2)12-18(27-22(31)16-8-4-3-5-9-16)24(33)29-21-19(13-26-29)28(14-20(21)30)23(32)17-10-6-7-11-25-17/h3-11,15,18-19,21,26H,12-14H2,1-2H3,(H,27,31)/t18-,19+,21-/m0/s1
SMILES: CC(C)(C)C(=O)OC1CCOP(=O)(O1)OC[C@H]2[C@@H](C[C@H](O2)N3C=C(C(=O)NC3=O)F)O
InChI: InChI=1S/C17H24FN2O10P/c1-17(2,3)15(23)29-13-4-5-26-31(25,30-13)27-8-11-10(21)6-12(28-11)20-7-9(18)14(22)19-16(20)24/h7,10-13,21H,4-6,8H2,1-3H3,(H,19,22,24)/t10-,11+,12+,13?,31?/m1/s1
SMILES: C[C@H]1CCCC[C@H]1[NH2+][C@@H](C)C(=O)NC2=CC3=CC=CC=C3C=C2
InChI: InChI=1S/C20H26N2O/c1-14-7-3-6-10-19(14)21-15(2)20(23)22-18-12-11-16-8-4-5-9-17(16)13-18/h4-5,8-9,11-15,19,21H,3,6-7,10H2,1-2H3,(H,22,23)/p+1/t14-,15-,19+/m0/s1
SMILES: CCOC(=O)[C@H]1[C@H]([C@H](CN1S(=O)(=O)CC[Si](C)(C)C)C(C=C)O)O
InChI: InChI=1S/C15H29NO6SSi/c1-6-12(17)11-10-16(13(14(11)18)15(19)22-7-2)23(20,21)8-9-24(3,4)5/h6,11-14,17-18H,1,7-10H2,2-5H3/t11-,12?,13-,14+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)SC2=N/C(=C\C3=CC=C(C=C3)OC)/C(=O)N2C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C31H32N2O11S/c1-17(34)40-16-25-26(41-18(2)35)27(42-19(3)36)28(43-20(4)37)30(44-25)45-31-32-24(15-21-11-13-23(39-5)14-12-21)29(38)33(31)22-9-7-6-8-10-22/h6-15,25-28,30H,16H2,1-5H3/b24-15-/t25-,26-,27+,28-,30-/m1/s1
SMILES: CC(=O)[C@@H]1CC[C@@H]2[C@@]1(C[C@H]([C@@H]3[C@H]2CCC4=CC(=O)CC[C@@]34C)O)C
InChI: InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16-,17-,18+,19-,20+,21+/m0/s1
SMILES: C[C@@H]1CCC2[C@H](C(=O)N([C@H]3[C@@]24C1CCC(O3)(OO4)C)/C=C/C(=O)N(C)C)C
InChI: InChI=1S/C20H30N2O5/c1-12-6-7-15-13(2)17(24)22(11-9-16(23)21(4)5)18-20(15)14(12)8-10-19(3,25-18)26-27-20/h9,11-15,18H,6-8,10H2,1-5H3/b11-9+/t12-,13-,14?,15?,18-,19?,20-/m1/s1
SMILES: CCCCCC(=O)N1[C@@H]([C@@H]2C(=O)C[C@H](C=C2NC3=CC=CC=C31)C4=CC(=CC=C4)[N+](=O)[O-])C5=CC(=C(C=C5)OC)OC
InChI: InChI=1S/C33H35N3O6/c1-4-5-6-14-31(38)35-27-13-8-7-12-25(27)34-26-18-23(21-10-9-11-24(17-21)36(39)40)19-28(37)32(26)33(35)22-15-16-29(41-2)30(20-22)42-3/h7-13,15-18,20,23,32-34H,4-6,14,19H2,1-3H3/t23-,32-,33+/m0/s1
SMILES: CCOC(=O)C1CC=C2[C@H]([C@H]([C@H](O[C@H]2C1[N+](=O)[O-])COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C34H37NO8/c1-2-40-34(36)27-18-19-28-31(30(27)35(37)38)43-29(23-39-20-24-12-6-3-7-13-24)33(42-22-26-16-10-5-11-17-26)32(28)41-21-25-14-8-4-9-15-25/h3-17,19,27,29-33H,2,18,20-23H2,1H3/t27?,29-,30?,31-,32-,33+/m1/s1
SMILES: CCN(CC)C(=O)O[C@H]1[C@H](C(OC2=CC(=C3C(=C12)N(C4=C(C3=O)C5=CC=CC=C5C=C4)C)OC)(C)C)OC(=O)N(CC)CC
InChI: InChI=1S/C34H41N3O7/c1-9-36(10-2)32(39)42-30-27-24(44-34(5,6)31(30)43-33(40)37(11-3)12-4)19-23(41-8)26-28(27)35(7)22-18-17-20-15-13-14-16-21(20)25(22)29(26)38/h13-19,30-31H,9-12H2,1-8H3/t30-,31-/m1/s1
SMILES: C[C@@H](C(=O)OCN1C(=O)C2=CC=CC=C2N=N1)N3C(=O)[C@@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C19H18N4O5/c1-11(23-17(25)12-6-2-3-7-13(12)18(23)26)19(27)28-10-22-16(24)14-8-4-5-9-15(14)20-21-22/h2-5,8-9,11-13H,6-7,10H2,1H3/t11-,12-,13+/m0/s1
SMILES: CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@](N[C@H]2C3=CC=CC=C3F)(C4=CC=CC=C4)C(=O)OC
InChI: InChI=1S/C22H21FN2O4/c1-3-25-19(26)16-17(20(25)27)22(21(28)29-2,13-9-5-4-6-10-13)24-18(16)14-11-7-8-12-15(14)23/h4-12,16-18,24H,3H2,1-2H3/t16-,17+,18+,22-/m1/s1
SMILES: CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]([C@@]3(CC2)C)(CCC5[C@@]4(CC6=C(C5(C)C)NC7=CC=CC=C67)C)C)C(=O)NCC(=O)OC
InChI: InChI=1S/C39H54N2O3/c1-23(2)24-15-18-39(34(43)40-22-31(42)44-8)20-19-37(6)27(32(24)39)13-14-30-36(5)21-26-25-11-9-10-12-28(25)41-33(26)35(3,4)29(36)16-17-38(30,37)7/h9-12,24,27,29-30,32,41H,1,13-22H2,2-8H3,(H,40,43)/t24-,27?,29?,30?,32?,36-,37+,38+,39-/m0/s1
SMILES: C1CC(=O)N(C1)C2=CC=C(C=C2)NC(=O)CN3C(=O)[C@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C20H21N3O4/c24-17(12-23-19(26)15-4-1-2-5-16(15)20(23)27)21-13-7-9-14(10-8-13)22-11-3-6-18(22)25/h1-2,7-10,15-16H,3-6,11-12H2,(H,21,24)/t15-,16-/m0/s1
SMILES: C1[C@@H]2[C@H]3C/C(=N\NC(=O)N)/[C@@H]2[C@@H]\4[C@@H]1[C@@H]3C/C4=N/NC(=O)N
InChI: InChI=1S/C13H18N6O2/c14-12(20)18-16-8-2-4-5-3-9(17-19-13(15)21)11-7(5)1-6(4)10(8)11/h4-7,10-11H,1-3H2,(H3,14,18,20)(H3,15,19,21)/b16-8-,17-9+/t4-,5+,6+,7-,10-,11-/m1/s1
SMILES: C[C@H]1C(=O)O[C@@H]2[C@@]1([C@H]([C@@H]3[C@@]([C@H](CCC(=C)[C@@H]2Cl)OC(=O)C(C)C)([C@H](CC[C@]34CO4)OC(=O)C)C)OC(=O)C)O
InChI: InChI=1S/C28H39ClO10/c1-13(2)24(32)38-18-9-8-14(3)20(29)22-28(34,15(4)25(33)39-22)23(37-17(6)31)21-26(18,7)19(36-16(5)30)10-11-27(21)12-35-27/h13,15,18-23,34H,3,8-12H2,1-2,4-7H3/t15-,18-,19-,20-,21+,22-,23-,26-,27-,28-/m0/s1
SMILES: C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)CCC(=O)O/N=C(\C3=CC=NC=C3)/N
InChI: InChI=1S/C17H18N4O4/c18-15(11-5-8-19-9-6-11)20-25-14(22)7-10-21-16(23)12-3-1-2-4-13(12)17(21)24/h1-2,5-6,8-9,12-13H,3-4,7,10H2,(H2,18,20)/t12-,13-/m1/s1
SMILES: CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)CP(C3=CC=CC=C3)C4=CC=CC=C4)P(C5=CC=CC=C5)C6=CC=CC=C6)C
InChI: InChI=1S/C32H32O3P2/c1-32(2)34-29-30(37(26-19-11-5-12-20-26)27-21-13-6-14-22-27)28(33-31(29)35-32)23-36(24-15-7-3-8-16-24)25-17-9-4-10-18-25/h3-22,28-31H,23H2,1-2H3/t28-,29-,30+,31-/m1/s1
SMILES: C[C@@]1([C@@H](OC(C1O)OP(=O)(NCC(=O)OC)OC2=CC=C(C=C2)Cl)N3C=NC4=C3N=C(N=C4N(C)NS(=O)(=O)C)N)O
InChI: InChI=1S/C21H28ClN8O10PS/c1-21(33)15(32)18(40-41(34,25-9-13(31)37-3)39-12-7-5-11(22)6-8-12)38-19(21)30-10-24-14-16(26-20(23)27-17(14)30)29(2)28-42(4,35)36/h5-8,10,15,18-19,28,32-33H,9H2,1-4H3,(H,25,34)(H2,23,26,27)/t15?,18?,19-,21-,41?/m1/s1
SMILES: C[C@@H]1CC(=C[C@@H]([C@@H]1CN(CCO)C[C@@H]2[C@@H](CC(=C[C@@H]2C)C)C)C)C
InChI: InChI=1S/C22H39NO/c1-15-9-17(3)21(18(4)10-15)13-23(7-8-24)14-22-19(5)11-16(2)12-20(22)6/h9,11,17-22,24H,7-8,10,12-14H2,1-6H3/t17-,18+,19-,20+,21-,22-/m0/s1
SMILES: C[C@H]1CN(C[C@H]1N)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)[C@@H]4C[C@@H]4F)F
InChI: InChI=1S/C19H21F2N3O4/c1-8-5-23(7-13(8)22)16-12(21)3-9-15(18(16)28-2)24(14-4-11(14)20)6-10(17(9)25)19(26)27/h3,6,8,11,13-14H,4-5,7,22H2,1-2H3,(H,26,27)/t8-,11-,13+,14+/m0/s1
SMILES: CC(C)(C)ON=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(CCOCCO)C(=O)CCC5CCCC5
InChI: InChI=1S/C46H70N2O9/c1-6-26-54-35-19-20-40-38(31-35)43-36(17-11-13-24-50)34(16-10-12-23-49)30-37-39(47-57-45(3,4)5)32-41(46(56-40,44(37)43)55-27-7-2)48(22-28-53-29-25-51)42(52)21-18-33-14-8-9-15-33/h6-7,19-20,30-31,33-34,36,41,43-44,49-51H,1-2,8-18,21-29,32H2,3-5H3/t34-,36+,41-,43+,44+,46+/m0/s1
SMILES: CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)C2=CC=C(C=C2)C(C)(C)C)C3=NC=CS3)C4=NC5=CC=CC=C5N=C4)C(=O)O
InChI: InChI=1S/C31H34N4O3S/c1-19(2)16-31(29(37)38)17-22(25-18-33-23-8-6-7-9-24(23)34-25)26(27-32-14-15-39-27)35(31)28(36)20-10-12-21(13-11-20)30(3,4)5/h6-15,18-19,22,26H,16-17H2,1-5H3,(H,37,38)/t22-,26-,31+/m1/s1
SMILES: C1=CC=C(C=C1)[C@H]2[C@](O[Se]23C4=CC=CC=C4C(O3)(C(F)(F)F)C(F)(F)F)(C5=CC=CC=C5)C(F)(F)F
InChI: InChI=1S/C24H15F9O2Se/c25-22(26,27)20(16-11-5-2-6-12-16)19(15-9-3-1-4-10-15)36(34-20)18-14-8-7-13-17(18)21(35-36,23(28,29)30)24(31,32)33/h1-14,19H/t19-,20+/m0/s1
SMILES: C[C@H]1C[C@]2([C@@H](C(=O)N2C3=CC=CC=C3S1)OC4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C24H21NO2S/c1-17-16-24(18-10-4-2-5-11-18)22(27-19-12-6-3-7-13-19)23(26)25(24)20-14-8-9-15-21(20)28-17/h2-15,17,22H,16H2,1H3/t17-,22+,24+/m0/s1
SMILES: CC12C[C@@H](C(O1)([C@H]3[C@@H]2C(=O)N(C3=O)C4=CC=C(C5=NON=C45)Cl)C)O
InChI: InChI=1S/C16H14ClN3O5/c1-15-5-8(21)16(2,24-15)10-9(15)13(22)20(14(10)23)7-4-3-6(17)11-12(7)19-25-18-11/h3-4,8-10,21H,5H2,1-2H3/t8-,9+,10-,15?,16?/m0/s1
SMILES: CCC1=CC2=C(C=C1)C=C(C=C2)[C@H]3C[C@@H]4CC[C@H]([C@H]3C(=O)CC)N4C
InChI: InChI=1S/C23H29NO/c1-4-15-6-7-17-13-18(9-8-16(17)12-15)20-14-19-10-11-21(24(19)3)23(20)22(25)5-2/h6-9,12-13,19-21,23H,4-5,10-11,14H2,1-3H3/t19-,20+,21+,23-/m0/s1
SMILES: C[C@H](C1=CC=CC=C1)NC(=O)N2C3=C(C=C(C=C3)C#CCC(C(=O)OC)C(=O)OC)[C@]4(C2=O)[C@@H]([C@H]5C(=O)O[C@@H]([C@@H](N5[C@@H]4C6=CC=C(C=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)NCC=C
InChI: InChI=1S/C55H52N4O11/c1-5-30-56-49(61)44-46-52(64)70-47(38-21-13-8-14-22-38)45(37-19-11-7-12-20-37)59(46)48(39-25-27-40(28-26-39)69-32-31-60)55(44)42-33-35(16-15-23-41(50(62)67-3)51(63)68-4)24-29-43(42)58(53(55)65)54(66)57-34(2)36-17-9-6-10-18-36/h5-14,17-22,24-29,33-34,41,44-48,60H,1,23,30-32H2,2-4H3,(H,56,61)(H,57,66)/t34-,44+,45+,46+,47-,48-,55+/m1/s1
SMILES: CC1([C@@H]2CC[C@]13CS(=O)(=O)N([C@@H]3C2)[13C](=O)[13CH3])C
InChI: InChI=1S/C12H19NO3S/c1-8(14)13-10-6-9-4-5-12(10,11(9,2)3)7-17(13,15)16/h9-10H,4-7H2,1-3H3/t9-,10-,12-/m1/s1/i1+1,8+1
SMILES: C1=CC(=CC=C1N[C@@H]2[C@H]([C@@H]([C@@H](O2)[C@@H](CO)O)O)O)Cl
InChI: InChI=1S/C12H16ClNO5/c13-6-1-3-7(4-2-6)14-12-10(18)9(17)11(19-12)8(16)5-15/h1-4,8-12,14-18H,5H2/t8-,9+,10+,11+,12+/m1/s1
SMILES: CC1=NN2C(=C(C(=NC2=C1)C)CCC(=O)N3CCC[C@H]4[C@@H]3CCCC4)C
InChI: InChI=1S/C21H30N4O/c1-14-13-20-22-15(2)18(16(3)25(20)23-14)10-11-21(26)24-12-6-8-17-7-4-5-9-19(17)24/h13,17,19H,4-12H2,1-3H3/t17-,19-/m0/s1
SMILES: C[C@@H]1CC(=O)[C@@H]2[C@H](N(C3=CC=CC=C3NC2=C1)C(=O)C4=CC=C(C=C4)F)C5=CC=CO5
InChI: InChI=1S/C25H21FN2O3/c1-15-13-19-23(21(29)14-15)24(22-7-4-12-31-22)28(20-6-3-2-5-18(20)27-19)25(30)16-8-10-17(26)11-9-16/h2-13,15,23-24,27H,14H2,1H3/t15-,23+,24+/m0/s1
SMILES: C[C@H]1[C@H]\2C[C@@H](C1(C)C)[C@@H](/C2=N\O)C[NH+](C)C
InChI: InChI=1S/C13H24N2O/c1-8-9-6-11(13(8,2)3)10(7-15(4)5)12(9)14-16/h8-11,16H,6-7H2,1-5H3/p+1/b14-12-/t8-,9+,10-,11+/m0/s1
SMILES: C1C[C@@H](N(C1)C(=O)C2=C[C@@H]3[C@H]([C@@H](C2)OC(=O)C4=CC=C(C=C4)C=COCCO)OC(O3)(C5CC5)C6CC6)C(=O)NCCO
InChI: InChI=1S/C32H40N2O9/c35-14-12-33-29(37)25-2-1-13-34(25)30(38)22-18-26(28-27(19-22)42-32(43-28,23-7-8-23)24-9-10-24)41-31(39)21-5-3-20(4-6-21)11-16-40-17-15-36/h3-6,11,16,19,23-28,35-36H,1-2,7-10,12-15,17-18H2,(H,33,37)/t25-,26-,27-,28+/m1/s1
SMILES: C1CC1NC(=O)[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)NCCC5=CN(C6=CC=CC=C65)CC7=CC(=CC=C7)[N+](=O)[O-])O)O
InChI: InChI=1S/C30H30N8O6/c39-24-25(40)30(44-26(24)29(41)35-19-8-9-19)37-16-34-23-27(32-15-33-28(23)37)31-11-10-18-14-36(22-7-2-1-6-21(18)22)13-17-4-3-5-20(12-17)38(42)43/h1-7,12,14-16,19,24-26,30,39-40H,8-11,13H2,(H,35,41)(H,31,32,33)/t24-,25+,26-,30+/m0/s1
SMILES: CCCCCCCCCCCCO[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)OC(=O)C)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)OC(=O)C)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)OC(=O)C)O)O)OC(=O)C)O
InChI: InChI=1S/C38H64O17/c1-9-10-11-12-13-14-15-16-17-18-19-46-36-29(45)33(31(21(3)47-36)51-24(6)40)54-38-35(53-26(8)42)34(32(22(4)49-38)52-25(7)41)55-37-28(44)27(43)30(20(2)48-37)50-23(5)39/h20-22,27-38,43-45H,9-19H2,1-8H3/t20-,21-,22-,27-,28+,29+,30-,31-,32-,33-,34+,35+,36+,37-,38-/m0/s1
SMILES: CN(C1=C(C=CC(=N1)C(F)(F)F)Cl)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@]5(C(=O)N(C(=O)[C@]5([C@H]4C6=CC(=C(C=C6)O)OC)Cl)C7=C(C(=C(C(=C7F)F)F)F)F)Cl
InChI: InChI=1S/C34H21Cl3F8N4O6/c1-47(27-15(35)6-8-18(46-27)34(43,44)45)49-28(51)13-5-4-12-14(19(13)29(49)52)10-32(36)30(53)48(26-24(41)22(39)21(38)23(40)25(26)42)31(54)33(32,37)20(12)11-3-7-16(50)17(9-11)55-2/h3-4,6-9,13-14,19-20,50H,5,10H2,1-2H3/t13-,14+,19-,20-,32+,33-/m0/s1
SMILES: CCN(CCOC(=O)CCC(=O)N1C[C@H]([C@@H](C1)NC(=O)[C@@H](CC(=O)N)N)NC(=O)[C@@H](CC(=O)N)N)C2=CC=C(C=C2)N=NC3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1S/C32H43N11O9/c1-2-41(21-7-3-19(4-8-21)39-40-20-5-9-22(10-6-20)43(50)51)13-14-52-30(47)12-11-29(46)42-17-25(37-31(48)23(33)15-27(35)44)26(18-42)38-32(49)24(34)16-28(36)45/h3-10,23-26H,2,11-18,33-34H2,1H3,(H2,35,44)(H2,36,45)(H,37,48)(H,38,49)/t23-,24-,25-,26-/m1/s1
SMILES: C[C@H]1CC2=C3C(=CC(=C2)Cl)NC(=O)C(=O)N3[C@@H]1CC(=O)NC4=CC=CC=C4
InChI: InChI=1S/C20H18ClN3O3/c1-11-7-12-8-13(21)9-15-18(12)24(20(27)19(26)23-15)16(11)10-17(25)22-14-5-3-2-4-6-14/h2-6,8-9,11,16H,7,10H2,1H3,(H,22,25)(H,23,26)/t11-,16+/m0/s1
SMILES: CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C[C@@H]([C@@H]6O)OC)C)O5)C)CO
InChI: InChI=1S/C29H42O7/c1-14-10-21(35-26(33)17(14)13-30)15(2)18-6-7-19-16-11-24-29(36-24)25(32)22(34-5)12-23(31)28(29,4)20(16)8-9-27(18,19)3/h15-16,18-22,24-25,30,32H,6-13H2,1-5H3/t15-,16-,18+,19-,20-,21+,22-,24+,25-,27+,28-,29-/m0/s1
SMILES: C1C[C@H]2[C@@H]([C@H]([C@@H]1O2)C(=O)NC3=CC=CC(=C3)C(F)(F)F)C(=O)O
InChI: InChI=1S/C15H14F3NO4/c16-15(17,18)7-2-1-3-8(6-7)19-13(20)11-9-4-5-10(23-9)12(11)14(21)22/h1-3,6,9-12H,4-5H2,(H,19,20)(H,21,22)/t9-,10+,11+,12+/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)C(Cl)(Cl)Cl)CN(C)CCC5=CC=CC=N5
InChI: InChI=1S/C36H38Cl3N3O4/c1-24-32(22-42(2)20-18-30-8-5-6-19-40-30)45-34(46-33(24)27-12-10-25(23-43)11-13-27)28-16-14-26(15-17-28)31-9-4-3-7-29(31)21-41-35(44)36(37,38)39/h3-17,19,24,32-34,43H,18,20-23H2,1-2H3,(H,41,44)/t24-,32+,33+,34+/m0/s1
SMILES: C1CCCN(CCC1)C(=O)[C@H]2[C@@H]3C(=O)O[C@H]([C@H](N3[C@H]([C@@]24C5=C(C=CC(=C5)C#CCN6C7=CC=CC=C7N=N6)N(C4=O)C(=O)OCC8=CC=C(C=C8)[N+](=O)[O-])C9=CC=C(C=C9)OCCO)C1=CC=CC=C1)C1=CC=CC=C1
InChI: InChI=1S/C59H53N7O10/c67-35-36-74-45-29-25-43(26-30-45)54-59(50(55(68)62-32-12-2-1-3-13-33-62)52-56(69)76-53(42-18-8-5-9-19-42)51(65(52)54)41-16-6-4-7-17-41)46-37-39(15-14-34-63-49-21-11-10-20-47(49)60-61-63)24-31-48(46)64(57(59)70)58(71)75-38-40-22-27-44(28-23-40)66(72)73/h4-11,16-31,37,50-54,67H,1-3,12-13,32-36,38H2/t50-,51-,52-,53+,54+,59-/m1/s1
SMILES: C1CC[C@@H]([C@H](C1)C(=O)NC2=CC=C(C=C2)OCC3=CC=CC=C3)C(=O)[O-]
InChI: InChI=1S/C21H23NO4/c23-20(18-8-4-5-9-19(18)21(24)25)22-16-10-12-17(13-11-16)26-14-15-6-2-1-3-7-15/h1-3,6-7,10-13,18-19H,4-5,8-9,14H2,(H,22,23)(H,24,25)/p-1/t18-,19-/m0/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=C(C=CC5=CC=CC=C54)O)Cl)CBr)Cl)[C@@H]6[C@H]1C(=O)N(C6=O)CCCCCC(=O)O
InChI: InChI=1S/C31H29BrCl2N2O7/c32-15-36-28(42)30(33)14-20-18(10-11-19-23(20)27(41)35(26(19)40)13-5-1-2-8-22(38)39)25(31(30,34)29(36)43)24-17-7-4-3-6-16(17)9-12-21(24)37/h3-4,6-7,9-10,12,19-20,23,25,37H,1-2,5,8,11,13-15H2,(H,38,39)/t19-,20+,23-,25+,30+,31-/m0/s1
SMILES: C1[C@H]([C@H]2CO[C@@H](C1=O)O2)N3C(=S)N(N=N3)C4=CC=CC5=CC=CC=C54
InChI: InChI=1S/C17H14N4O3S/c22-14-8-13(15-9-23-16(14)24-15)21-17(25)20(18-19-21)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13,15-16H,8-9H2/t13-,15-,16-/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)OC(=O)CCCC(=O)O)C)CO
InChI: InChI=1S/C35H58O5/c1-22(2)23-13-18-35(21-36)20-19-33(6)24(30(23)35)11-12-26-32(5)16-15-27(40-29(39)10-8-9-28(37)38)31(3,4)25(32)14-17-34(26,33)7/h22-27,30,36H,8-21H2,1-7H3,(H,37,38)/t23-,24+,25-,26+,27-,30+,32-,33+,34+,35+/m0/s1
SMILES: CC(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COCC4=CC=CC=C4)OC(=O)C)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8
InChI: InChI=1S/C60H66O12/c1-4-43(2)68-59-57(66-39-49-31-19-9-20-32-49)56(65-38-48-29-17-8-18-30-48)54(52(70-59)42-63-36-46-25-13-6-14-26-46)72-60-58(67-40-50-33-21-10-22-34-50)55(64-37-47-27-15-7-16-28-47)53(69-44(3)61)51(71-60)41-62-35-45-23-11-5-12-24-45/h4-34,43,51-60H,1,35-42H2,2-3H3/t43?,51-,52-,53-,54-,55+,56+,57-,58-,59-,60-/m1/s1
SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)N4CCNC(=O)C4=O)C(=O)O)C
InChI: InChI=1S/C21H23N5O7S/c1-21(2)13(19(31)32)26-16(29)12(18(26)34-21)23-14(27)11(10-6-4-3-5-7-10)24-20(33)25-9-8-22-15(28)17(25)30/h3-7,11-13,18H,8-9H2,1-2H3,(H,22,28)(H,23,27)(H,24,33)(H,31,32)/t11-,12-,13+,18-/m1/s1