EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC(=O)[O-].COC(=O)C(CC[S+](C)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)N
InChI: InChI=1S/C16H25N6O5S.C2H4O2/c1-26-16(25)8(17)3-4-28(2)5-9-11(23)12(24)15(27-9)22-7-21-10-13(18)19-6-20-14(10)22;1-2(3)4/h6-9,11-12,15,23-24H,3-5,17H2,1-2H3,(H2,18,19,20);1H3,(H,3,4)/q+1;/p-1/t8?,9-,11-,12-,15-,28?;/m1./s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OC[C@H]3[C@H](O3)[C@@H](C4=NC=CS4)O[Si](C)(C)C
InChI: InChI=1S/C26H35NO3SSi2/c1-26(2,3)33(20-13-9-7-10-14-20,21-15-11-8-12-16-21)28-19-22-23(29-22)24(30-32(4,5)6)25-27-17-18-31-25/h7-18,22-24H,19H2,1-6H3/t22-,23-,24-/m0/s1
SMILES: CCCCCCCCC(C)CCCCCCCC(=O)O[C@H]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O[C@H]2[C@H]([C@H]([C@@H](CO2)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C43H68O18/c1-10-11-12-13-15-18-21-25(2)22-19-16-14-17-20-23-34(51)60-40-38(57-30(7)48)36(55-28(5)46)37(56-29(6)47)39(58-31(8)49)41(40)61-43-42(59-32(9)50)35(54-27(4)45)33(24-52-43)53-26(3)44/h25,33,35-43H,10-24H2,1-9H3/t25?,33-,35+,36+,37+,38-,39-,40-,41+,42+,43+/m1/s1
SMILES: CC(=CC(=O)N(CC1=CC=C(C=C1)Cl)[C@@H]2C=C([C@H]3[C@@H]([C@H]2O)OC4=C3C=C(C=C4OC)C=O)C(=O)NCCO)C
InChI: InChI=1S/C29H31ClN2O7/c1-16(2)10-24(35)32(14-17-4-6-19(30)7-5-17)22-13-21(29(37)31-8-9-33)25-20-11-18(15-34)12-23(38-3)27(20)39-28(25)26(22)36/h4-7,10-13,15,22,25-26,28,33,36H,8-9,14H2,1-3H3,(H,31,37)/t22-,25+,26+,28+/m1/s1
SMILES: CN1C(=O)N2CC=C3[C@H](N2C1=O)C[C@H]4C(=O)N(C(=O)[C@]4([C@H]3C5=CC(=C(C(=C5Br)Br)O)OC)C6=CC=C(C=C6)Cl)NC7=C(C=C(C=N7)C(F)(F)F)Cl
InChI: InChI=1S/C32H23Br2Cl2F3N6O6/c1-42-29(49)43-8-7-16-20(45(43)30(42)50)11-18-27(47)44(41-26-19(36)9-14(12-40-26)32(37,38)39)28(48)31(18,13-3-5-15(35)6-4-13)22(16)17-10-21(51-2)25(46)24(34)23(17)33/h3-7,9-10,12,18,20,22,46H,8,11H2,1-2H3,(H,40,41)/t18-,20+,22+,31+/m0/s1
SMILES: CC1=CC(=C(C=C1)C)[C@@H]2[C@H](C(=C[NH+]3CCCC3)NC(=O)N2)C(=O)OC
InChI: InChI=1S/C19H25N3O3/c1-12-6-7-13(2)14(10-12)17-16(18(23)25-3)15(20-19(24)21-17)11-22-8-4-5-9-22/h6-7,10-11,16-17H,4-5,8-9H2,1-3H3,(H2,20,21,24)/p+1/t16-,17+/m0/s1
SMILES: C[C@@]1(CCC[C@]2([C@H]1CCC3=C4COC(=O)C4=C(C=C32)OC)C)COC
InChI: InChI=1S/C21H28O4/c1-20(12-23-3)8-5-9-21(2)15-10-16(24-4)18-14(11-25-19(18)22)13(15)6-7-17(20)21/h10,17H,5-9,11-12H2,1-4H3/t17-,20+,21+/m0/s1
SMILES: CCN1C(=CC(=N1)C)C(=O)N(C[C@H]2C[C@H]2C(=O)OCC)CC3=NN(C(=C3)C)C
InChI: InChI=1S/C20H29N5O3/c1-6-25-18(8-13(3)21-25)19(26)24(12-16-9-14(4)23(5)22-16)11-15-10-17(15)20(27)28-7-2/h8-9,15,17H,6-7,10-12H2,1-5H3/t15-,17-/m1/s1
SMILES: CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=NC(=N3)C(=O)N)CS)C
InChI: InChI=1S/C11H16N4O4S/c1-11(2)18-6-5(3-20)17-10(7(6)19-11)15-4-13-9(14-15)8(12)16/h4-7,10,20H,3H2,1-2H3,(H2,12,16)/t5-,6-,7-,10-/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]4[C@]5([C@@]3(CC[C@@H](C5)OC(=O)C(C)(C)C)C)O4)C
InChI: InChI=1S/C32H54O3/c1-20(2)10-9-11-21(3)24-12-13-25-23-18-27-32(35-27)19-22(34-28(33)29(4,5)6)14-17-31(32,8)26(23)15-16-30(24,25)7/h20-27H,9-19H2,1-8H3/t21-,22+,23+,24-,25+,26+,27-,30-,31-,32-/m1/s1
SMILES: CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)C)C(=O)N2CC[C@@H]3CCCC[C@@H]3C2
InChI: InChI=1S/C21H32N2O3S/c1-4-23(5-2)27(25,26)19-11-10-16(3)20(14-19)21(24)22-13-12-17-8-6-7-9-18(17)15-22/h10-11,14,17-18H,4-9,12-13,15H2,1-3H3/t17-,18+/m0/s1
SMILES: CC[C@@H]1[C@H](N(C1=O)C2=CC=C(C=C2)OC)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChI: InChI=1S/C22H34N2O4/c1-8-17-19(18(13-14(2)3)23-21(26)28-22(4,5)6)24(20(17)25)15-9-11-16(27-7)12-10-15/h9-12,14,17-19H,8,13H2,1-7H3,(H,23,26)/t17-,18+,19+/m1/s1
SMILES: CC(C)[C@H]1CCC2[C@@]1(CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4([C@@H]([C@H]([C@@H]([C@]5(C)C(=O)O)O)O)O)COP(=O)(O)O)C)C)C
InChI: InChI=1S/C30H49O9P/c1-16(2)17-7-9-20-26(17,3)13-14-27(4)18-8-10-21-29(6,25(34)35)23(32)22(31)24(33)30(21,15-39-40(36,37)38)19(18)11-12-28(20,27)5/h8,16-17,19-24,31-33H,7,9-15H2,1-6H3,(H,34,35)(H2,36,37,38)/t17-,19+,20?,21+,22+,23+,24-,26-,27-,28+,29-,30-/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)COC(=O)C2=CC=C(C=C2)COC
InChI: InChI=1S/C19H27NO4/c1-13-5-4-6-17(14(13)2)20-18(21)12-24-19(22)16-9-7-15(8-10-16)11-23-3/h7-10,13-14,17H,4-6,11-12H2,1-3H3,(H,20,21)/t13-,14+,17+/m0/s1
SMILES: CCCCCCCCCCCC(=O)N([C@@H]1CC(=C[C@@H]([C@H]1O)OC2=C(C=C(C=C2I)C=O)OC)C(=O)NCCO)C3CCCC3
InChI: InChI=1S/C34H51IN2O7/c1-3-4-5-6-7-8-9-10-11-16-31(40)37(26-14-12-13-15-26)28-21-25(34(42)36-17-18-38)22-29(32(28)41)44-33-27(35)19-24(23-39)20-30(33)43-2/h19-20,22-23,26,28-29,32,38,41H,3-18,21H2,1-2H3,(H,36,42)/t28-,29+,32+/m1/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@H]3[C@H]2C(=O)N(C3=O)/N=C\C4=CC=C(O4)C5=CC=CC=C5C(=O)[O-]
InChI: InChI=1S/C21H16N2O5/c24-19-17-11-5-6-12(9-11)18(17)20(25)23(19)22-10-13-7-8-16(28-13)14-3-1-2-4-15(14)21(26)27/h1-8,10-12,17-18H,9H2,(H,26,27)/p-1/b22-10-/t11-,12+,17-,18-/m0/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@H]2NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)NC4=CC=CC=C4
InChI: InChI=1S/C20H21ClN2O3S/c21-17-9-8-15(20(24)22-18-11-13-6-7-14(18)10-13)12-19(17)27(25,26)23-16-4-2-1-3-5-16/h1-5,8-9,12-14,18,23H,6-7,10-11H2,(H,22,24)/t13-,14+,18+/m0/s1
SMILES: CN1C(=O)C2=CC3=CC=CC=C3C=C2N=C1SCC(=O)N4CCC[C@@H]5[C@H]4CCCC5
InChI: InChI=1S/C24H27N3O2S/c1-26-23(29)19-13-17-8-2-3-9-18(17)14-20(19)25-24(26)30-15-22(28)27-12-6-10-16-7-4-5-11-21(16)27/h2-3,8-9,13-14,16,21H,4-7,10-12,15H2,1H3/t16-,21-/m1/s1
SMILES: CC1=C[C@@H]([C@@H]([C@H](CC(=CCC1)C)OC(=O)C2=CC(=C(C=C2)O)OC)C(C)C)O
InChI: InChI=1S/C23H32O5/c1-14(2)22-19(25)11-15(3)7-6-8-16(4)12-21(22)28-23(26)17-9-10-18(24)20(13-17)27-5/h8-11,13-14,19,21-22,24-25H,6-7,12H2,1-5H3/t19-,21-,22-/m0/s1
SMILES: CC[Si](CC)(CC)O[C@@H]1[C@H]([C@@H]2[C@](CCCC2(C)C)(C(=C1C)CCC(=O)C)C)O
InChI: InChI=1S/C24H44O3Si/c1-9-28(10-2,11-3)27-21-18(5)19(14-13-17(4)25)24(8)16-12-15-23(6,7)22(24)20(21)26/h20-22,26H,9-16H2,1-8H3/t20-,21+,22+,24-/m1/s1
SMILES: CC(=O)[C@]1([C@H](N(C1=O)C2=CC=C(C=C2)OC)C(=O)OC(C)(C)C)F
InChI: InChI=1S/C17H20FNO5/c1-10(20)17(18)13(14(21)24-16(2,3)4)19(15(17)22)11-6-8-12(23-5)9-7-11/h6-9,13H,1-5H3/t13-,17-/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)CCC(=O)NNC(=O)CN2C=CC3=CC=CC=C32
InChI: InChI=1S/C22H30N4O3/c1-15-6-5-8-18(16(15)2)23-20(27)10-11-21(28)24-25-22(29)14-26-13-12-17-7-3-4-9-19(17)26/h3-4,7,9,12-13,15-16,18H,5-6,8,10-11,14H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t15-,16-,18-/m1/s1
SMILES: C[C@]1([C@@H](C[C@@H]2[C@@H](C3[C@]14[C@H](O4)[C@@H]([C@@]3(C)O)O)OC(=O)C2=C)O)O
InChI: InChI=1S/C15H20O7/c1-5-6-4-7(16)14(3,20)15-9(8(6)21-12(5)18)13(2,19)10(17)11(15)22-15/h6-11,16-17,19-20H,1,4H2,2-3H3/t6-,7+,8-,9?,10-,11+,13-,14+,15-/m0/s1
SMILES: CC1=CC=C(C=C1)C(=O)OC[C@H]2[C@H]([C@@H]([C@@H](O2)N3C=C(C(=O)NC3=O)C)OC(=O)C4=CC=C(C=C4)C)OC(=O)C5=CC=C(C=C5)C
InChI: InChI=1S/C34H32N2O9/c1-19-5-11-23(12-6-19)31(38)42-18-26-27(44-32(39)24-13-7-20(2)8-14-24)28(45-33(40)25-15-9-21(3)10-16-25)30(43-26)36-17-22(4)29(37)35-34(36)41/h5-17,26-28,30H,18H2,1-4H3,(H,35,37,41)/t26-,27+,28-,30+/m0/s1
SMILES: C[C@]12CC[C@](C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)(C(C(F)(F)F)(F)F)O
InChI: InChI=1S/C21H27F5O2/c1-17-9-10-19(28,20(22,23)21(24,25)26)11-12(17)3-4-13-14-5-6-16(27)18(14,2)8-7-15(13)17/h11,13-15,28H,3-10H2,1-2H3/t13-,14-,15-,17-,18-,19-/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NS(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)NCC3=CC=NC=C3
InChI: InChI=1S/C19H25N3O4S2/c1-15-4-2-3-5-19(15)22-28(25,26)18-8-6-17(7-9-18)27(23,24)21-14-16-10-12-20-13-11-16/h6-13,15,19,21-22H,2-5,14H2,1H3/t15-,19+/m1/s1
SMILES: C1=CC=C(C=C1)NN2C(=O)[C@@H]3[C@H](C2=O)C4C=CC3[C@@H]5[C@@H]4C(=O)N(C5=O)NC6=CC=CC=C6
InChI: InChI=1S/C24H20N4O4/c29-21-17-15-11-12-16(18(17)22(30)27(21)25-13-7-3-1-4-8-13)20-19(15)23(31)28(24(20)32)26-14-9-5-2-6-10-14/h1-12,15-20,25-26H/t15?,16?,17-,18-,19-,20+/m1/s1
SMILES: CC(=O)OC[C@H]1CC[C@H]([C@@H](O1)O[C@@H]2[C@H](CC[C@H](O2)COC(=O)C)I)I
InChI: InChI=1S/C16H24I2O7/c1-9(19)21-7-11-3-5-13(17)15(23-11)25-16-14(18)6-4-12(24-16)8-22-10(2)20/h11-16H,3-8H2,1-2H3/t11-,12+,13-,14+,15+,16-
SMILES: C1=[N+](C2=NC=NC(=C2N1)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OC[C@H](CCC(=O)[O-])[NH3+])O)O
InChI: InChI=1S/C15H23N6O9P/c16-7(1-2-9(22)23)3-28-31(26,27)29-4-8-11(24)12(25)15(30-8)21-6-20-10-13(17)18-5-19-14(10)21/h5-8,11-12,15,24-25H,1-4,16H2,(H4,17,18,19,22,23,26,27)/t7-,8+,11+,12+,15+/m0/s1
SMILES: C[C@@H]([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C\3/CCC[C@@H](C3)O)C)OCCC(C)(C)O
InChI: InChI=1S/C25H42O3/c1-18(28-16-15-24(2,3)27)22-12-13-23-20(8-6-14-25(22,23)4)11-10-19-7-5-9-21(26)17-19/h10-11,18,21-23,26-27H,5-9,12-17H2,1-4H3/b19-10+,20-11+/t18-,21-,22+,23-,25+/m0/s1
SMILES: CC(C1=CC=C(C=C1)COC(=O)C)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C4=CC=CC=C4
InChI: InChI=1S/C35H36O12/c1-21(26-17-15-25(16-18-26)19-41-22(2)36)43-35-32(47-34(40)28-13-9-6-10-14-28)31(45-24(4)38)30(44-23(3)37)29(46-35)20-42-33(39)27-11-7-5-8-12-27/h5-18,21,29-32,35H,19-20H2,1-4H3/t21?,29-,30+,31+,32-,35-/m1/s1
SMILES: C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4([C@@H]3CC[C@@H]4NC)C)O
InChI: InChI=1S/C20H35NO/c1-19-10-8-14(22)12-13(19)4-5-15-16-6-7-18(21-3)20(16,2)11-9-17(15)19/h13-18,21-22H,4-12H2,1-3H3/t13-,14-,15-,16+,17-,18-,19-,20+/m0/s1
SMILES: CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3C(=O)C=C2C1)CCC4=O)C)C
InChI: InChI=1S/C21H28O4/c1-12(22)25-14-6-8-20(2)13(10-14)11-17(23)19-15-4-5-18(24)21(15,3)9-7-16(19)20/h11,14-16,19H,4-10H2,1-3H3/t14-,15+,16+,19+,20+,21+/m1/s1
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]5(C2(C)C)[C@H](C1=O)OC(=O)O5)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O[Si](C)(C)C)C)OC(=O)C
InChI: InChI=1S/C35H42O13Si/c1-17-23-25(43-18(2)36)27(39)33(6)21(48-49(7,8)9)15-22-34(16-42-22,46-19(3)37)26(33)29(44-30(40)20-13-11-10-12-14-20)35(32(23,4)5)28(24(17)38)45-31(41)47-35/h10-14,21-22,25-26,28-29H,15-16H2,1-9H3/t21-,22+,25+,26-,28-,29-,33+,34-,35+/m0/s1
SMILES: CC(C)[C@@H]1CC[C@]([C@@H]2[C@H]1[C@H]3[C@@]4(CCC[C@@](O4)(C[C@@H]2O3)C)C)(C)OC(=O)C
InChI: InChI=1S/C22H36O4/c1-13(2)15-8-11-21(5,25-14(3)23)18-16-12-20(4)9-7-10-22(6,26-20)19(24-16)17(15)18/h13,15-19H,7-12H2,1-6H3/t15-,16-,17-,18-,19-,20+,21-,22-/m0/s1
SMILES: C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)C[NH+]3CCC4=C([C@@H]3C5=CC=CS5)C=CS4
InChI: InChI=1S/C20H22N2O2S2/c23-19-13-4-1-2-5-14(13)20(24)22(19)12-21-9-7-16-15(8-11-26-16)18(21)17-6-3-10-25-17/h3,6,8,10-11,13-14,18H,1-2,4-5,7,9,12H2/p+1/t13-,14+,18-/m1/s1
SMILES: CCCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)CC4=C([C@H]3C5=C(C(=CC=C5)OCC)O)C(=O)C(=CC4=O)C
InChI: InChI=1S/C28H29NO6/c1-4-11-29-27(33)17-10-9-15-18(23(17)28(29)34)13-19-20(30)12-14(3)25(31)24(19)22(15)16-7-6-8-21(26(16)32)35-5-2/h6-9,12,17-18,22-23,32H,4-5,10-11,13H2,1-3H3/t17-,18+,22+,23-/m0/s1
SMILES: CCCOC1=C(C=C(C=C1)[C@@H]2[C@H]3C(=O)CC(C=C3NC4=CC=CC=C4N2)(C)C)OC
InChI: InChI=1S/C25H30N2O3/c1-5-12-30-21-11-10-16(13-22(21)29-4)24-23-19(14-25(2,3)15-20(23)28)26-17-8-6-7-9-18(17)27-24/h6-11,13-14,23-24,26-27H,5,12,15H2,1-4H3/t23-,24-/m1/s1
SMILES: CC1=CC=C(C=C1)C(=O)O/N=C(\[C@@H]2C[C@@H]2C3=CC=C(C=C3)OC)/C4=CC=CC=N4
InChI: InChI=1S/C24H22N2O3/c1-16-6-8-18(9-7-16)24(27)29-26-23(22-5-3-4-14-25-22)21-15-20(21)17-10-12-19(28-2)13-11-17/h3-14,20-21H,15H2,1-2H3/b26-23+/t20-,21-/m1/s1
SMILES: B1(OC2=CC=CC=C2O1)[C@@H]3[C@@H]([C@H]4CC[C@@H]3C4)B5OC6=CC=CC=C6O5
InChI: InChI=1S/C19H18B2O4/c1-2-6-15-14(5-1)22-20(23-15)18-12-9-10-13(11-12)19(18)21-24-16-7-3-4-8-17(16)25-21/h1-8,12-13,18-19H,9-11H2/t12-,13+,18+,19-
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)COC(=O)C2=CC(=NC3=CC=CC=C32)Cl
InChI: InChI=1S/C20H23ClN2O3/c1-12-6-5-9-16(13(12)2)23-19(24)11-26-20(25)15-10-18(21)22-17-8-4-3-7-14(15)17/h3-4,7-8,10,12-13,16H,5-6,9,11H2,1-2H3,(H,23,24)/t12-,13-,16+/m1/s1
SMILES: C[C@@H]/1C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O[C@@H](C[C@@H](/C=C/C=C1)O)C)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)CC=O
InChI: InChI=1S/C28H47NO10/c1-16-9-7-8-10-20(31)14-17(2)37-22(33)15-21(32)27(36-6)26(19(13-16)11-12-30)39-28-25(35)23(29(4)5)24(34)18(3)38-28/h7-10,12,16-21,23-28,31-32,34-35H,11,13-15H2,1-6H3/b9-7-,10-8+/t16-,17+,18+,19-,20+,21+,23-,24+,25+,26-,27-,28-/m0/s1
SMILES: C[C@H]1CCC[C@@H]2[C@@H](O2)C[C@H](NC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C
InChI: InChI=1S/C26H40N2O5S/c1-14-8-7-9-20-21(33-20)11-19(15(2)10-18-13-34-17(4)27-18)28-23(30)12-22(29)26(5,6)25(32)16(3)24(14)31/h10,13-14,16,19-22,24,29,31H,7-9,11-12H2,1-6H3,(H,28,30)/b15-10+/t14-,16+,19-,20+,21-,22-,24-/m0/s1
SMILES: C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2OC[C@]4([C@H]3C[C@H](C4=O)O)C)O
InChI: InChI=1S/C18H28O4/c1-17-6-5-11(19)7-10(17)3-4-12-13-8-14(20)15(21)18(13,2)9-22-16(12)17/h10-14,16,19-20H,3-9H2,1-2H3/t10-,11+,12-,13-,14+,16-,17-,18-/m0/s1
SMILES: C[C@@H]1C[C@H]([C@H]([C@@H]([C@@H]1O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O
InChI: InChI=1S/C19H42O4Si2/c1-13-12-14(20)16(22-24(8,9)18(2,3)4)17(15(13)21)23-25(10,11)19(5,6)7/h13-17,20-21H,12H2,1-11H3/t13-,14-,15-,16-,17-/m1/s1
SMILES: C1=CC=C(C(=C1)CO[N+]2=C(C3=C(N=C2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N)Cl.[O-]Cl(=O)(=O)=O
InChI: InChI=1S/C17H18ClN5O5.ClHO4/c18-10-4-2-1-3-9(10)6-27-23-8-21-16-12(15(23)19)20-7-22(16)17-14(26)13(25)11(5-24)28-17;2-1(3,4)5/h1-4,7-8,11,13-14,17,19,24-26H,5-6H2;(H,2,3,4,5)/t11-,13-,14-,17-;/m1./s1
SMILES: CC(C(C)O)C(=O)O[C@H]1[C@@H]2C[C@H]([C@@H]3[C@@]24C[C@@H]5[C@]3(C(=O)O[C@@H]([C@H]5OC(=O)CC(C)(C)OC(=O)C)C4=CO1)C)O
InChI: InChI=1S/C27H36O11/c1-11(12(2)28)22(32)37-23-14-7-17(30)21-26(6)15-8-27(14,21)16(10-34-23)20(36-24(26)33)19(15)35-18(31)9-25(4,5)38-13(3)29/h10-12,14-15,17,19-21,23,28,30H,7-9H2,1-6H3/t11?,12?,14-,15-,17+,19-,20+,21-,23-,26+,27-/m0/s1
SMILES: COC1=CC2=C(C=C1)OC[C@@H]([C@](S2)(CCCN3CCN(CC3)C4=CC=C(C=C4)O)C(=O)OC)O
InChI: InChI=1S/C25H32N2O6S/c1-31-20-8-9-21-22(16-20)34-25(24(30)32-2,23(29)17-33-21)10-3-11-26-12-14-27(15-13-26)18-4-6-19(28)7-5-18/h4-9,16,23,28-29H,3,10-15,17H2,1-2H3/t23-,25+/m0/s1
SMILES: C[Si](C)(C)CC#CC1=CN(C(=O)NC1=O)[C@H]2C[C@H]3[C@@H](CO[C@H](O3)C4=CC=CC=C4)OC2
InChI: InChI=1S/C23H28N2O5Si/c1-31(2,3)11-7-10-17-13-25(23(27)24-21(17)26)18-12-19-20(28-14-18)15-29-22(30-19)16-8-5-4-6-9-16/h4-6,8-9,13,18-20,22H,11-12,14-15H2,1-3H3,(H,24,26,27)/t18-,19-,20+,22+/m0/s1
SMILES: CN[C@H]1[C@@H](CN2C3=C1C=CC=C3N(C2=O)CC4=CC=CC=C4)O
InChI: InChI=1S/C18H19N3O2/c1-19-16-13-8-5-9-14-17(13)21(11-15(16)22)18(23)20(14)10-12-6-3-2-4-7-12/h2-9,15-16,19,22H,10-11H2,1H3/t15-,16-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)CN2C[C@@H](OC3=CC=CC=C32)C(=O)N4CCCCC4
InChI: InChI=1S/C23H33N3O3/c1-17-9-3-4-10-18(17)24-22(27)16-26-15-21(23(28)25-13-7-2-8-14-25)29-20-12-6-5-11-19(20)26/h5-6,11-12,17-18,21H,2-4,7-10,13-16H2,1H3,(H,24,27)/t17-,18+,21-/m1/s1
SMILES: C[C@]12CCCC([C@@H]1CCC3=COC(=C23)O[Si](C)(C)C(C)(C)C)(C)C
InChI: InChI=1S/C21H36O2Si/c1-19(2,3)24(7,8)23-18-17-15(14-22-18)10-11-16-20(4,5)12-9-13-21(16,17)6/h14,16H,9-13H2,1-8H3/t16-,21-/m0/s1
SMILES: CS[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)N(CC5=CC=CC=C5)CC6=CC=CC=C6
InChI: InChI=1S/C42H45NO4S/c1-48-42-39(43(27-33-17-7-2-8-18-33)28-34-19-9-3-10-20-34)41(46-31-37-25-15-6-16-26-37)40(45-30-36-23-13-5-14-24-36)38(47-42)32-44-29-35-21-11-4-12-22-35/h2-26,38-42H,27-32H2,1H3/t38-,39-,40+,41-,42+/m1/s1
SMILES: CC1=C2[C@H]3C[C@H]4[C@@H]([C@]3(C[C@@H]2CC1=O)O)C=CS4
InChI: InChI=1S/C14H16O2S/c1-7-11(15)4-8-6-14(16)9-2-3-17-12(9)5-10(14)13(7)8/h2-3,8-10,12,16H,4-6H2,1H3/t8-,9-,10+,12-,14-/m0/s1
SMILES: CC(=O)C12[C@@H]3[C@H](C(C4=CC=CC=C41)C5=CC=CC=C25)C(=O)N(C3=O)C6=CC=C(C=C6)OC
InChI: InChI=1S/C27H21NO4/c1-15(29)27-20-9-5-3-7-18(20)22(19-8-4-6-10-21(19)27)23-24(27)26(31)28(25(23)30)16-11-13-17(32-2)14-12-16/h3-14,22-24H,1-2H3/t22?,23-,24+,27?/m0/s1
SMILES: CCCOC1=C(C=C(C=C1)/C=C(\C)/C(=O)N[C@H]2[C@H]([C@H]3[C@@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OCO3)OC(=O)C)O
InChI: InChI=1S/C26H33NO11/c1-6-9-33-19-8-7-17(11-18(19)31)10-13(2)26(32)27-20-21(36-14(3)28)23-24(35-12-34-23)25(38-16(5)30)22(20)37-15(4)29/h7-8,10-11,20-25,31H,6,9,12H2,1-5H3,(H,27,32)/b13-10+/t20-,21+,22-,23-,24-,25+/m0/s1
SMILES: C[C@H]1[C@@H]([C@H](OC1=O)[C@H](CC(C)C)N(CC2=CC=CC=C2)CC3=CC=CC=C3)[Si](C)(C)C4=CC=CC=C4
InChI: InChI=1S/C32H41NO2Si/c1-24(2)21-29(33(22-26-15-9-6-10-16-26)23-27-17-11-7-12-18-27)30-31(25(3)32(34)35-30)36(4,5)28-19-13-8-14-20-28/h6-20,24-25,29-31H,21-23H2,1-5H3/t25-,29-,30+,31-/m0/s1
SMILES: CC1=CC(=C(C=C1)C)[C@H]2[C@@H](C(=C)NC(=O)N2)C(=O)NC3=CC=CC(=C3)C(F)(F)F
InChI: InChI=1S/C21H20F3N3O2/c1-11-7-8-12(2)16(9-11)18-17(13(3)25-20(29)27-18)19(28)26-15-6-4-5-14(10-15)21(22,23)24/h4-10,17-18H,3H2,1-2H3,(H,26,28)(H2,25,27,29)/t17-,18+/m1/s1
SMILES: CC1(O[C@@H]2[C@H](O[C@]([C@@H]2O1)(C3=C(N=CC=C3)F)O)CO[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C)C
InChI: InChI=1S/C29H34FNO5Si/c1-27(2,3)37(20-13-8-6-9-14-20,21-15-10-7-11-16-21)33-19-23-24-25(36-28(4,5)35-24)29(32,34-23)22-17-12-18-31-26(22)30/h6-18,23-25,32H,19H2,1-5H3/t23-,24-,25-,29+/m1/s1
SMILES: CC1(OC[C@]2(O1)[C@H]([C@H]3[C@@H](CO2)O[C@H](O3)[C@@H]4C[C@H]4C5=CC=CC=C5)OCC6=CC=C(C=C6)C7=CC=CC=C7)C
InChI: InChI=1S/C32H34O6/c1-31(2)35-20-32(38-31)29(33-18-21-13-15-23(16-14-21)22-9-5-3-6-10-22)28-27(19-34-32)36-30(37-28)26-17-25(26)24-11-7-4-8-12-24/h3-16,25-30H,17-20H2,1-2H3/t25-,26+,27+,28+,29-,30+,32-/m0/s1
SMILES: CC1=CC(=O)C2=C(C1=O)C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]2C5=C(C=CC6=CC=CC=C65)O)C(=O)N(C4=O)N(C)C7=C(C=CC(=N7)C(F)(F)F)Cl
InChI: InChI=1S/C34H25ClF3N3O5/c1-15-13-24(43)28-21(30(15)44)14-20-18(29(28)27-17-6-4-3-5-16(17)7-11-23(27)42)8-9-19-26(20)33(46)41(32(19)45)40(2)31-22(35)10-12-25(39-31)34(36,37)38/h3-8,10-13,19-20,26,29,42H,9,14H2,1-2H3/t19-,20+,26-,29+/m0/s1
SMILES: C1C=C(C[C@H]2[C@@H]1C(=O)N(C2=O)CNC3=CC=CC=[NH+]3)Cl
InChI: InChI=1S/C14H14ClN3O2/c15-9-4-5-10-11(7-9)14(20)18(13(10)19)8-17-12-3-1-2-6-16-12/h1-4,6,10-11H,5,7-8H2,(H,16,17)/p+1/t10-,11+/m1/s1
SMILES: B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@@H]4CCCN4C(=O)[C@@H]5CCCN5C(=O)[C@@H](CC6=CC=CC=C6)NC(=O)C
InChI: InChI=1S/C30H42BN3O5/c1-19(35)32-22(16-20-10-6-5-7-11-20)27(36)33-14-8-12-23(33)28(37)34-15-9-13-26(34)31-38-25-18-21-17-24(29(21,2)3)30(25,4)39-31/h5-7,10-11,21-26H,8-9,12-18H2,1-4H3,(H,32,35)/t21-,22+,23-,24-,25+,26-,30-/m0/s1
SMILES: CCN1C(=O)[C@@H]2[C@H](C1=O)[C@](N[C@@H]2C3=CC(=C(C=C3)C4=CC(=C(C=C4)Cl)Cl)OC)(CC(C)C)C(=O)OC
InChI: InChI=1S/C27H30Cl2N2O5/c1-6-31-24(32)21-22(25(31)33)27(13-14(2)3,26(34)36-5)30-23(21)16-7-9-17(20(12-16)35-4)15-8-10-18(28)19(29)11-15/h7-12,14,21-23,30H,6,13H2,1-5H3/t21-,22-,23-,27-/m1/s1
SMILES: C[C@]12CC[C@H]3C(=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)C1(CC[C@H]2[C@](C)(C5CCC(O5)(C)C)O)O
InChI: InChI=1S/C27H42O7/c1-22(2)9-8-21(34-22)25(5,31)19-7-11-26(32)16-12-20(30)27(33)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-19,21,28-29,31-33H,6-11,13-14H2,1-5H3/t15-,17-,18+,19+,21?,23+,24+,25+,26?,27+/m0/s1
SMILES: CC[N+]1([C@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C.[Br-]
InChI: InChI=1S/C19H26NO4.BrH/c1-3-20(2)15-9-13(10-16(20)18-17(15)24-18)23-19(22)14(11-21)12-7-5-4-6-8-12;/h4-8,13-18,21H,3,9-11H2,1-2H3;1H/q+1;/p-1/t13?,14-,15+,16+,17-,18+,20?;/m1./s1
SMILES: CC(C)C(C(=O)O[C@@H]1CC2=CC=CC=C2[C@@H]1NC(=O)[C@H](CC3=CC=CC=C3)C[C@@H](CN4CCN(C[C@H]4C(=O)NC(C)(C)C)CC5=CN=CC=C5)O)NC(=O)OC(C)(C)C
InChI: InChI=1S/C46H64N6O7/c1-30(2)39(49-44(57)59-46(6,7)8)43(56)58-38-25-33-18-12-13-19-36(33)40(38)48-41(54)34(23-31-15-10-9-11-16-31)24-35(53)28-52-22-21-51(27-32-17-14-20-47-26-32)29-37(52)42(55)50-45(3,4)5/h9-20,26,30,34-35,37-40,53H,21-25,27-29H2,1-8H3,(H,48,54)(H,49,57)(H,50,55)/t34-,35+,37+,38-,39?,40+/m1/s1
SMILES: CN1C(=NN=C1SCC(=O)N2CC[C@@H]3CCCC[C@H]3C2)C4=CC=CC=C4OC
InChI: InChI=1S/C21H28N4O2S/c1-24-20(17-9-5-6-10-18(17)27-2)22-23-21(24)28-14-19(26)25-12-11-15-7-3-4-8-16(15)13-25/h5-6,9-10,15-16H,3-4,7-8,11-14H2,1-2H3/t15-,16-/m0/s1
SMILES: CCCCC1=CN(N=N1)C[C@H]2C[C@@H]3CC[NH+]2C[C@@H]3C(=O)NC(C)C
InChI: InChI=1S/C18H31N5O/c1-4-5-6-15-10-23(21-20-15)11-16-9-14-7-8-22(16)12-17(14)18(24)19-13(2)3/h10,13-14,16-17H,4-9,11-12H2,1-3H3,(H,19,24)/p+1/t14-,16+,17-/m0/s1
SMILES: CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3(CC3)CC4=CC=CC=C4)OC5=NC=CC6=CC=CC=C65)NC(=O)OCCOC
InChI: InChI=1S/C40H49N5O9S/c1-6-28-24-40(28,36(48)44-55(50,51)39(17-18-39)23-26-12-8-7-9-13-26)43-33(46)31-22-29(54-34-30-15-11-10-14-27(30)16-19-41-34)25-45(31)35(47)32(38(2,3)4)42-37(49)53-21-20-52-5/h6-16,19,28-29,31-32H,1,17-18,20-25H2,2-5H3,(H,42,49)(H,43,46)(H,44,48)/t28-,29-,31+,32-,40-/m1/s1
SMILES: C1=CC(=C(C(=C1)Cl)Cl)[C@H]2[C@@H]([C@@](NC(=O)N2)(C(F)(F)F)O)C(=O)C3=CN=CC=C3
InChI: InChI=1S/C17H12Cl2F3N3O3/c18-10-5-1-4-9(12(10)19)13-11(14(26)8-3-2-6-23-7-8)16(28,17(20,21)22)25-15(27)24-13/h1-7,11,13,28H,(H2,24,25,27)/t11-,13+,16+/m1/s1
SMILES: CC(C)(C)OC(=O)N(CCCCO)[C@@H]1CC[C@]2([C@@H]1C2)C3=CC=CC(=C3)C#N
InChI: InChI=1S/C22H30N2O3/c1-21(2,3)27-20(26)24(11-4-5-12-25)19-9-10-22(14-18(19)22)17-8-6-7-16(13-17)15-23/h6-8,13,18-19,25H,4-5,9-12,14H2,1-3H3/t18-,19-,22-/m1/s1
SMILES: C[C@]12CC[C@@H](C([C@@H]1CCC(=O)[C@@H]2C(=O)OC)(C)C)[Hg]
InChI: InChI=1S/C15H23O3.Hg/c1-14(2)8-5-9-15(3)11(14)7-6-10(16)12(15)13(17)18-4;/h8,11-12H,5-7,9H2,1-4H3;/t11-,12+,15-;/m0./s1
SMILES: COC1=CC=C(C=C1)C(=O)[C@H]2[C@@H](O2)/C=C/C3=CC=CC=C3
InChI: InChI=1S/C18H16O3/c1-20-15-10-8-14(9-11-15)17(19)18-16(21-18)12-7-13-5-3-2-4-6-13/h2-12,16,18H,1H3/b12-7+/t16-,18+/m0/s1
SMILES: C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H](N(C2(C)C)CC3=CCCCC3)[C@H](C4=CC=CC=C4)O
InChI: InChI=1S/C25H37NO2/c1-18-14-15-21-22(16-18)28-24(23(27)20-12-8-5-9-13-20)26(25(21,2)3)17-19-10-6-4-7-11-19/h5,8-10,12-13,18,21-24,27H,4,6-7,11,14-17H2,1-3H3/t18-,21-,22-,23+,24+/m1/s1
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@@H]3[C@H](C2=O)N(N=C3C(=O)OC)C(=O)C
InChI: InChI=1S/C16H15N3O5/c1-8-4-6-10(7-5-8)18-14(21)11-12(16(23)24-3)17-19(9(2)20)13(11)15(18)22/h4-7,11,13H,1-3H3/t11-,13+/m0/s1
SMILES: C1[C@H]([C@@H]2C=CC(=O)[C@H]1[NH+]2CC3=CC(=CC=C3)F)S(=O)(=O)C4=CC=CC=C4
InChI: InChI=1S/C20H18FNO3S/c21-15-6-4-5-14(11-15)13-22-17-9-10-19(23)18(22)12-20(17)26(24,25)16-7-2-1-3-8-16/h1-11,17-18,20H,12-13H2/p+1/t17-,18-,20+/m0/s1
SMILES: C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)(O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O
InChI: InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1
SMILES: C1[C@@H]2[C@@H]([C@@H](C[C@]1(C(=O)O2)O)OCC3=CC=CC=C3)O
InChI: InChI=1S/C14H16O5/c15-12-10(18-8-9-4-2-1-3-5-9)6-14(17)7-11(12)19-13(14)16/h1-5,10-12,15,17H,6-8H2/t10-,11-,12-,14+/m1/s1
SMILES: C[C@@H]1CC[C@H]2[C@H](C(O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OCC5=CC=CC=C5)C
InChI: InChI=1S/C22H30O5/c1-14-9-10-18-15(2)19(23-13-16-7-5-4-6-8-16)24-20-22(18)17(14)11-12-21(3,25-20)26-27-22/h4-8,14-15,17-20H,9-13H2,1-3H3/t14-,15-,17+,18+,19?,20-,21-,22-/m1/s1
SMILES: CC(C)(C)OC(=O)NC(=N[C@H]1[C@@H](CN([C@@H]([C@H]1O)N)C(=O)OC(C)(C)C)C(=O)OC(C2=CC=CC=C2)C3=CC=CC=C3)NC(=O)OC(C)(C)C
InChI: InChI=1S/C35H49N5O9/c1-33(2,3)47-30(43)38-29(39-31(44)48-34(4,5)6)37-24-23(20-40(27(36)25(24)41)32(45)49-35(7,8)9)28(42)46-26(21-16-12-10-13-17-21)22-18-14-11-15-19-22/h10-19,23-27,41H,20,36H2,1-9H3,(H2,37,38,39,43,44)/t23-,24+,25+,27+/m1/s1
SMILES: CCOC(=O)C1=C(C2=CC=CC=C2O1)COC(=O)C[C@@H]3[C@@H]([C@@H](CC3=O)C)C[N+](=O)[O-]
InChI: InChI=1S/C21H23NO8/c1-3-28-21(25)20-16(13-6-4-5-7-18(13)30-20)11-29-19(24)9-14-15(10-22(26)27)12(2)8-17(14)23/h4-7,12,14-15H,3,8-11H2,1-2H3/t12-,14-,15-/m1/s1
SMILES: CC1=CC[C@H]2[C@H]3[C@H]1CCO[C@H]3OC([C@@H]2OCOC)(C)O
InChI: InChI=1S/C15H24O5/c1-9-4-5-11-12-10(9)6-7-18-14(12)20-15(2,16)13(11)19-8-17-3/h4,10-14,16H,5-8H2,1-3H3/t10-,11-,12+,13+,14-,15?/m0/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=C(C=CC5=CC=CC=C54)O)C6=CC=C(C=C6)Cl)NC7=C(C=C(C=N7)C(F)(F)F)Cl)[C@@H]8[C@H]1C(=O)N(C8=O)C9=CC=C(C=C9)NC1=CC=CC=C1
InChI: InChI=1S/C48H34Cl2F3N5O5/c49-28-13-11-26(12-14-28)47-36(44(61)58(46(47)63)56-42-37(50)22-27(24-54-42)48(51,52)53)23-35-33(41(47)40-32-9-5-4-6-25(32)10-21-38(40)59)19-20-34-39(35)45(62)57(43(34)60)31-17-15-30(16-18-31)55-29-7-2-1-3-8-29/h1-19,21-22,24,34-36,39,41,55,59H,20,23H2,(H,54,56)/t34-,35+,36-,39-,41+,47+/m0/s1
SMILES: CN1C(=O)[C@@]2(C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]([C@@]2(C1=O)Cl)C5=C(C=C(C=C5)OCC6=CC=CC=C6)O)C(=O)N(C4=O)C7=CC=C(C=C7)C8=NC9=CC=CC=C9O8)Cl
InChI: InChI=1S/C41H31Cl2N3O7/c1-45-38(50)40(42)20-29-26(34(41(40,43)39(45)51)27-16-15-25(19-31(27)47)52-21-22-7-3-2-4-8-22)17-18-28-33(29)37(49)46(36(28)48)24-13-11-23(12-14-24)35-44-30-9-5-6-10-32(30)53-35/h2-17,19,28-29,33-34,47H,18,20-21H2,1H3/t28-,29+,33-,34+,40+,41-/m0/s1