EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC(=CCN1CC[C@@]23CCCC[C@H]2[C@@H]1CC4=C3C=C(C=C4)OC)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
InChI: InChI=1S/C22H31NO.C4H6O6/c1-16(2)9-12-23-13-11-22-10-5-4-6-19(22)21(23)14-17-7-8-18(24-3)15-20(17)22;5-1(3(7)8)2(6)4(9)10/h7-9,15,19,21H,4-6,10-14H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t19-,21-,22-;1-,2-/m01/s1
SMILES: CCC1=CC=C(C=C1)N2C[C@@]34C=C[C@@H](O3)[C@@H]([C@H]4C2=O)C(=O)OC(C)C
InChI: InChI=1S/C20H23NO4/c1-4-13-5-7-14(8-6-13)21-11-20-10-9-15(25-20)16(17(20)18(21)22)19(23)24-12(2)3/h5-10,12,15-17H,4,11H2,1-3H3/t15-,16+,17+,20-/m1/s1
SMILES: CC1(OC[C@@H](O1)[C@@H]2[C@H]([C@@H]3[C@H](O2)OC(O3)(C)C)OP4OC5=C(C=CC=C5[Si](C)(C)C)C6=C(O4)C(=CC=C6)[Si](C)(C)C)C
InChI: InChI=1S/C30H43O8PSi2/c1-29(2)31-17-20(33-29)25-26(27-28(32-25)35-30(3,4)34-27)38-39-36-23-18(13-11-15-21(23)40(5,6)7)19-14-12-16-22(24(19)37-39)41(8,9)10/h11-16,20,25-28H,17H2,1-10H3/t20-,25-,26-,27-,28-/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@H]1C)NC(=O)CN2CCN(CC2)CC(=O)NC3=CC=C(C=C3)F
InChI: InChI=1S/C22H33FN4O2/c1-16-4-3-5-20(17(16)2)25-22(29)15-27-12-10-26(11-13-27)14-21(28)24-19-8-6-18(23)7-9-19/h6-9,16-17,20H,3-5,10-15H2,1-2H3,(H,24,28)(H,25,29)/t16-,17+,20+/m1/s1
SMILES: CC1(O[C@H]2[C@@H](O1)[C@H](O[C@H]3[C@@H]2OC(O3)(C)C)C4=NNN=N4)C
InChI: InChI=1S/C12H18N4O5/c1-11(2)18-5-6(19-11)8-10(21-12(3,4)20-8)17-7(5)9-13-15-16-14-9/h5-8,10H,1-4H3,(H,13,14,15,16)/t5-,6+,7+,8-,10-/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC45[C@@]3(CC[C@@H](C4O5)OC(=O)C)C)C
InChI: InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)22-10-11-23-21-12-17-29-26(32-29)25(31-20(4)30)14-16-28(29,6)24(21)13-15-27(22,23)5/h18-19,21-26H,7-17H2,1-6H3/t19-,21+,22-,23+,24+,25+,26?,27-,28-,29?/m1/s1
SMILES: C[C@H]1[C@@H](C(C(=O)N1C)S(=O)C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C18H19NO2S/c1-13-16(14-9-5-3-6-10-14)17(18(20)19(13)2)22(21)15-11-7-4-8-12-15/h3-13,16-17H,1-2H3/t13-,16+,17?,22?/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)C2=CC(=C(C=C2)C)S(=O)(=O)N
InChI: InChI=1S/C15H22N2O3S/c1-10-5-3-4-6-13(10)17-15(18)12-8-7-11(2)14(9-12)21(16,19)20/h7-10,13H,3-6H2,1-2H3,(H,17,18)(H2,16,19,20)/t10-,13+/m1/s1
SMILES: CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1[C@@H]2C=C[C@H]([C@@H]1COP(=O)(OCCBr)Cl)O2
InChI: InChI=1S/C29H52BrClNO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-32-29(33)35-23-25-26(28-19-18-27(25)38-28)24-37-39(31,34)36-22-20-30/h18-19,25-28H,2-17,20-24H2,1H3,(H,32,33)/t25-,26-,27+,28-,39?/m1/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N(C1=O)C3=CC=C(C=C3)Br)C(=O)OC4=CC=CC=C24
InChI: InChI=1S/C19H14BrNO4/c1-10-15-13-4-2-3-5-14(13)25-19(24)16(15)18(23)21(17(10)22)12-8-6-11(20)7-9-12/h2-10,15-16H,1H3/t10-,15+,16-/m1/s1
SMILES: CC1=C(C=C(C=C1)OC2=CC3=C(C=C2)O[C@@]4([C@H](CC(=NOC5CCCCO5)C6=C[C@@H]([C@H]([C@H]3[C@@H]64)CCCCO)CCCCO)N(CCOCCO)C(=O)CCC7CCCC7)OCC=C)C
InChI: InChI=1S/C52H74N2O10/c1-4-28-61-52-47(54(24-30-59-31-27-57)48(58)23-19-38-13-5-6-14-38)35-45(53-64-49-17-9-12-29-60-49)43-33-39(15-7-10-25-55)42(16-8-11-26-56)50(51(43)52)44-34-41(21-22-46(44)63-52)62-40-20-18-36(2)37(3)32-40/h4,18,20-22,32-34,38-39,42,47,49-51,55-57H,1,5-17,19,23-31,35H2,2-3H3/t39-,42+,47-,49?,50+,51+,52+/m0/s1
SMILES: C[C@@H]1CCCC[C@]12C(=O)N(C(=O)N2)CCN3C(=O)C4=CC=CC=C4C3=O
InChI: InChI=1S/C19H21N3O4/c1-12-6-4-5-9-19(12)17(25)22(18(26)20-19)11-10-21-15(23)13-7-2-3-8-14(13)16(21)24/h2-3,7-8,12H,4-6,9-11H2,1H3,(H,20,26)/t12-,19-/m1/s1
SMILES: CC(C)COC(=O)[C@@H]1[C@H]([C@@H]([C@@](CC1=O)(C)O)C(=O)OCC(C)C)C2=CC=CC=C2
InChI: InChI=1S/C23H32O6/c1-14(2)12-28-21(25)19-17(24)11-23(5,27)20(22(26)29-13-15(3)4)18(19)16-9-7-6-8-10-16/h6-10,14-15,18-20,27H,11-13H2,1-5H3/t18-,19+,20-,23+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4[C@@]3(C=CC(=O)C4)C
InChI: InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,13,15-17,22H,4-5,7-8,10-12H2,1-3H3/t13?,15-,16+,17+,18+,19+,20+/m1/s1
SMILES: CC1C[C@H]2[C@H](N(N=C2C3=CC=CC=C13)C(=O)C)[C]4[CH][CH][CH][CH]4.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChI: InChI=1S/C19H19N2O.C5H5.Fe/c1-12-11-17-18(16-10-6-5-9-15(12)16)20-21(13(2)22)19(17)14-7-3-4-8-14;1-2-4-5-3-1;/h3-10,12,17,19H,11H2,1-2H3;1-5H;/q;;+2/t12?,17-,19-;;/m1../s1
SMILES: CC1(COC(=O)[C@@H]1OC(=O)C=CC2=CC=CC(=C2)CN3[C@H]4C(=O)O[C@@H]5C[C@]4([C@H](O3)[C@@H]6[C@H]5OC(O6)(C7CC7)C8CC8)C(=O)N(C)[C@H](CC9=CC=CC=C9)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)CO)C
InChI: InChI=1S/C51H63N3O14/c1-48(2,3)65-38(57)22-20-34(27-55)52-44(58)35(24-29-11-8-7-9-12-29)53(6)47(61)50-25-36-39-40(67-51(66-39,32-16-17-32)33-18-19-33)42(50)68-54(41(50)45(59)63-36)26-31-14-10-13-30(23-31)15-21-37(56)64-43-46(60)62-28-49(43,4)5/h7-15,21,23,32-36,39-43,55H,16-20,22,24-28H2,1-6H3,(H,52,58)/t34-,35+,36+,39-,40-,41-,42+,43-,50-/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)OCCN5CC5)CCCCO)CCCCO)OCC=C)N(C)C(=O)CCC6CCCC6
InChI: InChI=1S/C44H67N3O7/c1-6-26-52-44-39(46(5)40(50)20-17-31-13-7-8-14-31)30-37(45-54-43(2,3)4)35-28-32(15-9-11-24-48)34(16-10-12-25-49)41(42(35)44)36-29-33(18-19-38(36)53-44)51-27-23-47-21-22-47/h6,18-19,28-29,31-32,34,39,41-42,48-49H,1,7-17,20-27,30H2,2-5H3/t32-,34+,39-,41+,42+,44+/m0/s1
SMILES: CC[Si](CC)(CC)O[C@H](C)[C@@H]1[C@H]2[C@H](C(=C(N2C1=O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])C#CCSC4=NC5=C(S4)C=CC(=C5)CCO)C
InChI: InChI=1S/C35H41N3O7S2Si/c1-6-48(7-2,8-3)45-23(5)30-31-22(4)27(10-9-19-46-35-36-28-20-24(17-18-39)13-16-29(28)47-35)32(37(31)33(30)40)34(41)44-21-25-11-14-26(15-12-25)38(42)43/h11-16,20,22-23,30-31,39H,6-8,17-19,21H2,1-5H3/t22-,23+,30+,31+/m0/s1
SMILES: CN1C(=NN=C1SCC(=O)N2CC[C@H]3CCCC[C@H]3C2)C4=CC=CO4
InChI: InChI=1S/C18H24N4O2S/c1-21-17(15-7-4-10-24-15)19-20-18(21)25-12-16(23)22-9-8-13-5-2-3-6-14(13)11-22/h4,7,10,13-14H,2-3,5-6,8-9,11-12H2,1H3/t13-,14+/m1/s1
SMILES: C[C@H]([C@@H]1[C@H]2[C@H]3CCN(CC3=C(N2C1=O)C(=O)O)C=N)O
InChI: InChI=1S/C13H17N3O4/c1-6(17)9-10-7-2-3-15(5-14)4-8(7)11(13(19)20)16(10)12(9)18/h5-7,9-10,14,17H,2-4H2,1H3,(H,19,20)/t6-,7+,9-,10-/m1/s1
SMILES: C1CCC(=CC1)C#CC2=CC3=C(C=C2)N(C(=O)[C@@]34[C@H]([C@@H]5C(=O)O[C@H]([C@H](N5[C@H]4C6=CC=CC=C6OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)NC9=NC1=CC=CC=C1S9)C(=O)OCC1=CC=C(C=C1)[N+](=O)[O-]
InChI: InChI=1S/C58H47N5O10S/c64-32-33-71-46-22-12-10-20-42(46)52-58(43-34-37(25-24-36-14-4-1-5-15-36)28-31-45(43)61(55(58)67)57(68)72-35-38-26-29-41(30-27-38)63(69)70)48(53(65)60-56-59-44-21-11-13-23-47(44)74-56)50-54(66)73-51(40-18-8-3-9-19-40)49(62(50)52)39-16-6-2-7-17-39/h2-3,6-14,16-23,26-31,34,48-52,64H,1,4-5,15,32-33,35H2,(H,59,60,65)/t48-,49-,50-,51+,52+,58-/m1/s1
SMILES: CC1=C[C@@H]2[C@@]3(CC1)COC(=O)C=C4CCO[C@](C4O)(/C=C/C=C/C(=O)O[C@H]5[C@]3([C@]6(CO6)[C@@H](C5)O2)C)[C@H](C)O
InChI: InChI=1S/C29H36O9/c1-17-7-10-27-15-34-24(32)13-19-8-11-35-28(18(2)30,25(19)33)9-5-4-6-23(31)38-20-14-22(37-21(27)12-17)29(16-36-29)26(20,27)3/h4-6,9,12-13,18,20-22,25,30,33H,7-8,10-11,14-16H2,1-3H3/b6-4+,9-5+,19-13?/t18-,20+,21+,22+,25?,26+,27+,28+,29-/m0/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=S)NNC(=O)COC2=CC=C(C=C2)Br
InChI: InChI=1S/C17H24BrN3O2S/c1-11-4-3-5-15(12(11)2)19-17(24)21-20-16(22)10-23-14-8-6-13(18)7-9-14/h6-9,11-12,15H,3-5,10H2,1-2H3,(H,20,22)(H2,19,21,24)/t11-,12+,15-/m0/s1
SMILES: CCCOC(=O)C1=C(N=C2CCCC(=O)[C@@H]2[C@@H]1C3=CC=C(C=C3)N(C)C)C
InChI: InChI=1S/C22H28N2O3/c1-5-13-27-22(26)19-14(2)23-17-7-6-8-18(25)21(17)20(19)15-9-11-16(12-10-15)24(3)4/h9-12,20-21H,5-8,13H2,1-4H3/t20-,21-/m1/s1
SMILES: C[C@@]12CCCC=C1CC[C@H]3[C@H]2CC[C@]4([C@H]3C=C(C4=O)NO)C
InChI: InChI=1S/C19H27NO2/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(20-22)17(19)21/h5,11,13-15,20,22H,3-4,6-10H2,1-2H3/t13-,14+,15-,18+,19-/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)CNC(=O)[C@@H]4CCCN4C(=O)C(F)(F)F)CSC5=NC(=C(O5)C6=CC=CC=C6)C7=CC=CC=C7
InChI: InChI=1S/C42H40F3N3O6S/c1-26-34(25-55-41-47-35(29-9-4-2-5-10-29)37(54-41)30-11-6-3-7-12-30)52-39(53-36(26)31-18-16-28(24-49)17-19-31)32-20-14-27(15-21-32)23-46-38(50)33-13-8-22-48(33)40(51)42(43,44)45/h2-7,9-12,14-21,26,33-34,36,39,49H,8,13,22-25H2,1H3,(H,46,50)/t26-,33+,34+,36+,39+/m1/s1
SMILES: CCOC(=O)[C@H]1C[C@@H]1C2=CC=C(C=C2)[C@H]([C@@H](C(=O)OC)O)O
InChI: InChI=1S/C16H20O6/c1-3-22-15(19)12-8-11(12)9-4-6-10(7-5-9)13(17)14(18)16(20)21-2/h4-7,11-14,17-18H,3,8H2,1-2H3/t11-,12+,13-,14+/m1/s1
SMILES: C=CC1=CC[C@H]2C(=O)N(C(=O)[C@]2([C@H]1C3=CC=C(C4=CC=CC=C34)O)C5=CC=C(C=C5)Cl)NC6=C(C=C(C=N6)C(F)(F)F)Cl
InChI: InChI=1S/C32H22Cl2F3N3O3/c1-2-17-7-13-24-29(42)40(39-28-25(34)15-19(16-38-28)32(35,36)37)30(43)31(24,18-8-10-20(33)11-9-18)27(17)23-12-14-26(41)22-6-4-3-5-21(22)23/h2-12,14-16,24,27,41H,1,13H2,(H,38,39)/t24-,27+,31+/m0/s1
SMILES: CCCCC/C=C\C[C@H]1[C@@H](C[C@@H]([C@H]1/C=C/[C@H](CCCC(=O)OCC)O)O)OC(=O)C
InChI: InChI=1S/C24H40O6/c1-4-6-7-8-9-10-13-21-20(22(27)17-23(21)30-18(3)25)16-15-19(26)12-11-14-24(28)29-5-2/h9-10,15-16,19-23,26-27H,4-8,11-14,17H2,1-3H3/b10-9-,16-15+/t19-,20-,21+,22-,23+/m0/s1
SMILES: CCCCCCCC[C@@]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
InChI: InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-14(19)13(18)12(17)11(16)10(9-15)20-14/h10-13,15-19H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1
SMILES: C[C@H]1CCCC[C@H]1N2C(=O)C(=O)N(C2=O)CC(=O)NC(=O)NC3=CC=CC=C3F
InChI: InChI=1S/C19H21FN4O5/c1-11-6-2-5-9-14(11)24-17(27)16(26)23(19(24)29)10-15(25)22-18(28)21-13-8-4-3-7-12(13)20/h3-4,7-8,11,14H,2,5-6,9-10H2,1H3,(H2,21,22,25,28)/t11-,14+/m0/s1
SMILES: CCCC[C@H]([C@H]1[C@@H]2[C@H]([C@H](O1)CS(=O)(=O)C3=CC=CC=N3)OC(O2)(C)C)OC(=O)C
InChI: InChI=1S/C20H29NO7S/c1-5-6-9-14(25-13(2)22)17-19-18(27-20(3,4)28-19)15(26-17)12-29(23,24)16-10-7-8-11-21-16/h7-8,10-11,14-15,17-19H,5-6,9,12H2,1-4H3/t14-,15-,17+,18+,19-/m1/s1
SMILES: CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CC(C)(C)CCC)C(=O)O)C2=CC3=C(C=C2)OCO3
InChI: InChI=1S/C29H46N2O5/c1-6-9-14-30(15-10-7-2)26(32)19-31-18-22(21-11-12-24-25(16-21)36-20-35-24)27(28(33)34)23(31)17-29(4,5)13-8-3/h11-12,16,22-23,27H,6-10,13-15,17-20H2,1-5H3,(H,33,34)/t22-,23+,27-/m1/s1
SMILES: CN(C)C1=CC=C(C=C1)[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)OC)CCCC4=CC=CC=C4
InChI: InChI=1S/C27H30N2O2/c1-28(2)22-14-12-21(13-15-22)26-25(11-7-10-20-8-5-4-6-9-20)27(30)29(26)23-16-18-24(31-3)19-17-23/h4-6,8-9,12-19,25-26H,7,10-11H2,1-3H3/t25-,26-/m1/s1
SMILES: CC1=C(C[C@]2([C@H](C3[C@@](C=C[C@@H]4[C@]3(CO4)OC(=O)C)(C(=O)[C@@H](C1C2(C)C)OC(=O)C)C)OC(=O)C5=CC=CC=C5)O)OC(=O)[C@@H]([C@H](C6=CC=CC=C6)N[14C](=O)NC(C)(C)C)O
InChI: InChI=1S/C45H54N2O13/c1-24-29(58-39(53)33(50)32(27-16-12-10-13-17-27)46-40(54)47-41(4,5)6)22-45(55)37(59-38(52)28-18-14-11-15-19-28)35-43(9,21-20-30-44(35,23-56-30)60-26(3)49)36(51)34(57-25(2)48)31(24)42(45,7)8/h10-21,30-35,37,50,55H,22-23H2,1-9H3,(H2,46,47,54)/t30-,31?,32+,33-,34-,35?,37+,43-,44+,45-/m1/s1/i40+2
SMILES: CC1=CC=C(C=C1)CN2C[C@@]34C=C[C@@H](O3)[C@@H]([C@H]4C2=O)C(=O)OC(C)C
InChI: InChI=1S/C20H23NO4/c1-12(2)24-19(23)16-15-8-9-20(25-15)11-21(18(22)17(16)20)10-14-6-4-13(3)5-7-14/h4-9,12,15-17H,10-11H2,1-3H3/t15-,16+,17+,20-/m1/s1
SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=N\O)/C3=CSC(=N3)N)C(=O)O)SC4=CC=CC=C4I
InChI: InChI=1S/C18H14IN5O5S3/c19-7-3-1-2-4-9(7)32-10-6-30-16-12(15(26)24(16)13(10)17(27)28)22-14(25)11(23-29)8-5-31-18(20)21-8/h1-5,12,16,29H,6H2,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12-,16-/m1/s1
SMILES: C1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H](N(O[C@H]3C2=O)C4=CC=C(C=C4)Cl)C5=CN=CC=C5
InChI: InChI=1S/C22H16ClN3O3/c23-15-8-10-17(11-9-15)26-19(14-5-4-12-24-13-14)18-20(29-26)22(28)25(21(18)27)16-6-2-1-3-7-16/h1-13,18-20H/t18-,19-,20+/m0/s1
SMILES: CC1=NC(=CC=C1)COC2=CC3=C(C=C2)O[C@@]4([C@H](CC(=NOC)C5=C[C@@H]([C@H]([C@H]3[C@@H]54)CCCCO)CCCCO)N(CC6=CC=C(C=C6)F)C(=O)OCCC=C)OCC=C
InChI: InChI=1S/C47H58FN3O8/c1-5-7-26-56-46(54)51(30-33-17-19-35(48)20-18-33)43-29-41(50-55-4)39-27-34(14-8-10-23-52)38(16-9-11-24-53)44-40-28-37(57-31-36-15-12-13-32(3)49-36)21-22-42(40)59-47(43,45(39)44)58-25-6-2/h5-6,12-13,15,17-22,27-28,34,38,43-45,52-53H,1-2,7-11,14,16,23-26,29-31H2,3-4H3/t34-,38+,43-,44+,45+,47+/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)C6=CC(=CC=C6)Cl)C7=CC=CC=C7)C(=O)N(C4=O)CCC(=O)O)Br)Br)O
InChI: InChI=1S/C36H29Br2ClN2O8/c1-49-25-16-23(29(37)30(38)31(25)44)28-20-10-11-21-27(34(47)40(32(21)45)13-12-26(42)43)22(20)15-24-33(46)41(19-9-5-8-18(39)14-19)35(48)36(24,28)17-6-3-2-4-7-17/h2-10,14,16,21-22,24,27-28,44H,11-13,15H2,1H3,(H,42,43)/t21-,22+,24-,27-,28+,36+/m0/s1
SMILES: C[C@@H](CCCC(C)C)[C@@H]1CC(=O)C2=C3CC[C@@H]4C[C@@H](CC[C@@]4([C@@H]3CC[C@@]12C)C)O
InChI: InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)23-16-24(29)25-21-10-9-19-15-20(28)11-13-26(19,4)22(21)12-14-27(23,25)5/h17-20,22-23,28H,6-16H2,1-5H3/t18-,19+,20+,22+,23-,26-,27-/m0/s1
SMILES: C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC=C([C@H]3COC4CCCCO4)C(=O)O)C)(C)C
InChI: InChI=1S/C25H40O4/c1-23(2)12-7-13-25(4)19(23)11-14-24(3)18(16-29-21-8-5-6-15-28-21)17(22(26)27)9-10-20(24)25/h9,18-21H,5-8,10-16H2,1-4H3,(H,26,27)/t18-,19+,20+,21?,24+,25+/m1/s1
SMILES: CCC(=O)O[C@@H]([C@@H]1C[C@H]2CCN1C[C@@H]2C=C)C3=C4C=C(C=CC4=NC=C3)OC
InChI: InChI=1S/C23H28N2O3/c1-4-15-14-25-11-9-16(15)12-21(25)23(28-22(26)5-2)18-8-10-24-20-7-6-17(27-3)13-19(18)20/h4,6-8,10,13,15-16,21,23H,1,5,9,11-12,14H2,2-3H3/t15-,16+,21-,23+/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1N2C(=O)C(=O)N(C2=O)CC(=O)NC3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1S/C18H20N4O6/c1-11-4-2-3-5-14(11)21-17(25)16(24)20(18(21)26)10-15(23)19-12-6-8-13(9-7-12)22(27)28/h6-9,11,14H,2-5,10H2,1H3,(H,19,23)/t11-,14+/m1/s1
SMILES: CC1(O[C@@H]2C[C@H](OC(=O)[C@@H]2O1)CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)C
InChI: InChI=1S/C25H32O5Si/c1-24(2,3)31(19-12-8-6-9-13-19,20-14-10-7-11-15-20)27-17-18-16-21-22(23(26)28-18)30-25(4,5)29-21/h6-15,18,21-22H,16-17H2,1-5H3/t18-,21+,22+/m0/s1
SMILES: C1=C(SC=C1Br)/C=N/NC2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N
InChI: InChI=1S/C15H16BrN7O4S/c16-6-1-7(28-4-6)2-19-22-15-20-12(17)9-13(21-15)23(5-18-9)14-11(26)10(25)8(3-24)27-14/h1-2,4-5,8,10-11,14,24-26H,3H2,(H3,17,20,21,22)/b19-2+/t8-,10-,11-,14-/m1/s1
SMILES: CCCCCCCCC(=O)[C@H]1[C@@H](OC(O1)(C)C)C(=O)CCCCCCCC
InChI: InChI=1S/C23H42O4/c1-5-7-9-11-13-15-17-19(24)21-22(27-23(3,4)26-21)20(25)18-16-14-12-10-8-6-2/h21-22H,5-18H2,1-4H3/t21-,22-/m0/s1
SMILES: C1[C@H]2C[C@H]([C@@H]1O[C@H]2C(Cl)(Cl)Cl)[Se]C3=CC=CC=C3
InChI: InChI=1S/C13H13Cl3OSe/c14-13(15,16)12-8-6-10(17-12)11(7-8)18-9-4-2-1-3-5-9/h1-5,8,10-12H,6-7H2/t8-,10+,11+,12+/m0/s1
SMILES: C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)C3=CN=CC=C3)C(=O)O)O
InChI: InChI=1S/C13H12N2O4S/c1-6(16)8-11(17)15-9(13(18)19)10(20-12(8)15)7-3-2-4-14-5-7/h2-6,8,12,16H,1H3,(H,18,19)/t6-,8+,12-/m1/s1
SMILES: CC(C)([C@H]1CC([C@@H]2[C@H]1NC(=O)C2)(C(=O)OC)C(=O)OC)Cl
InChI: InChI=1S/C14H20ClNO5/c1-13(2,15)8-6-14(11(18)20-3,12(19)21-4)7-5-9(17)16-10(7)8/h7-8,10H,5-6H2,1-4H3,(H,16,17)/t7-,8-,10+/m0/s1
SMILES: C1=NC2=C(C(=N1)I)N=CN2[C@@H]3[C@H]([C@H]([C@@H](O3)CO)O)O
InChI: InChI=1S/C10H11IN4O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2/t4-,6-,7-,10-/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)C2=C3CCCC3=NC4=CC=CC=C42
InChI: InChI=1S/C23H27N3O4/c1-14-7-2-4-10-17(14)25-23(29)26-20(27)13-30-22(28)21-15-8-3-5-11-18(15)24-19-12-6-9-16(19)21/h3,5,8,11,14,17H,2,4,6-7,9-10,12-13H2,1H3,(H2,25,26,27,29)/t14-,17+/m0/s1
SMILES: C/C=C(/[C@H]1[C@@H](N1S(=O)(=O)C2=C(C=C(C=C2C)C)C)CC3=CC=CC=C3)\C4=CC=CC=C4
InChI: InChI=1S/C27H29NO2S/c1-5-24(23-14-10-7-11-15-23)26-25(18-22-12-8-6-9-13-22)28(26)31(29,30)27-20(3)16-19(2)17-21(27)4/h5-17,25-26H,18H2,1-4H3/b24-5+/t25-,26-,28?/m0/s1
SMILES: C1CC[C@H]2[C@@H](C1)CCC[NH+]2CC(=O)NC3=CC(=CC=C3)S(=O)(=O)NC4=NCCC4
InChI: InChI=1S/C21H30N4O3S/c26-21(15-25-13-5-7-16-6-1-2-10-19(16)25)23-17-8-3-9-18(14-17)29(27,28)24-20-11-4-12-22-20/h3,8-9,14,16,19H,1-2,4-7,10-13,15H2,(H,22,24)(H,23,26)/p+1/t16-,19-/m0/s1
SMILES: CC(C)N1CC=C2[C@H](C1)[C@H](C(C(=C2C#N)N)(C#N)C#N)C3=C(C=CC(=C3)Br)F
InChI: InChI=1S/C21H19BrFN5/c1-12(2)28-6-5-14-16(8-24)20(27)21(10-25,11-26)19(17(14)9-28)15-7-13(22)3-4-18(15)23/h3-5,7,12,17,19H,6,9,27H2,1-2H3/t17-,19+/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)NC2=CC(=C(C=C2OC)OC)Cl
InChI: InChI=1S/C18H27ClN2O3/c1-11-7-5-6-8-14(11)21-18(22)12(2)20-15-9-13(19)16(23-3)10-17(15)24-4/h9-12,14,20H,5-8H2,1-4H3,(H,21,22)/t11-,12-,14+/m1/s1
SMILES: C1=CN2[C@@H]3[C@H]([C@@H]([C@@H](O3)CO)O)OC2=NC1=O
InChI: InChI=1S/C9H10N2O5/c12-3-4-6(14)7-8(15-4)11-2-1-5(13)10-9(11)16-7/h1-2,4,6-8,12,14H,3H2/t4-,6+,7-,8-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2[C@@H](C3=CC=CC4=C3C2=CC=C4)SC5=CC=C(C=C5)F
InChI: InChI=1S/C25H20FNO2S2/c1-16-8-14-20(15-9-16)31(28,29)27-24-21-6-2-4-17-5-3-7-22(23(17)21)25(24)30-19-12-10-18(26)11-13-19/h2-15,24-25,27H,1H3/t24-,25+/m0/s1
SMILES: CC1(OC[C@@H](O1)[C@@H]2[C@H](OC(O2)(C)C)CN3C(=CN=N3)C4=NC5=C6N4CCCN6C(=O)N(C5=O)C)C
InChI: InChI=1S/C22H29N7O6/c1-21(2)32-11-14(34-21)16-13(33-22(3,4)35-16)10-29-12(9-23-25-29)17-24-15-18-27(17)7-6-8-28(18)20(31)26(5)19(15)30/h9,13-14,16H,6-8,10-11H2,1-5H3/t13-,14-,16+/m1/s1
SMILES: CCCCCCCC(=O)O[C@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4C1(C4(C)C)OC(=O)C)O)C
InChI: InChI=1S/C30H44O8/c1-7-8-9-10-11-12-23(33)37-26-18(3)29(36)21(24-27(5,6)30(24,26)38-19(4)32)14-20(16-31)15-28(35)22(29)13-17(2)25(28)34/h13-14,18,21-22,24,26,31,35-36H,7-12,15-16H2,1-6H3/t18-,21+,22-,24-,26+,28-,29-,30?/m1/s1
SMILES: CCCOC(=O)C1=CC=C(C=C1)N2C(=O)[C@H]3[C@H](C2=O)C4C5=CC=CC=C5C3C6=CC=CC=C46
InChI: InChI=1S/C28H23NO4/c1-2-15-33-28(32)16-11-13-17(14-12-16)29-26(30)24-22-18-7-3-4-8-19(18)23(25(24)27(29)31)21-10-6-5-9-20(21)22/h3-14,22-25H,2,15H2,1H3/t22?,23?,24-,25-/m1/s1
SMILES: CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@]2(CO)O)OC(=O)/C=C\C3=CC=C(C=C3)O)C(=CO1)CO
InChI: InChI=1S/C24H30O9/c1-14(2)9-21(29)33-23-22-18(16(11-25)12-31-23)10-19(24(22,30)13-26)32-20(28)8-5-15-3-6-17(27)7-4-15/h3-8,12,14,18-19,22-23,25-27,30H,9-11,13H2,1-2H3/b8-5-/t18-,19+,22-,23+,24-/m1/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN(CCCOC)C(=O)NC3=CC=C(C=C3)OC)O)C4=C(C=C(C[C@H](CC1)O)C=C4)C(=O)C5=CC=CO5)C
InChI: InChI=1S/C39H50N2O7/c1-27-8-5-19-38(2)34(32-17-11-28(24-30(42)14-10-27)25-33(32)36(43)35-9-6-23-48-35)18-20-39(38,45)26-41(21-7-22-46-3)37(44)40-29-12-15-31(47-4)16-13-29/h6,8-9,11-13,15-17,23,25,30,34,42,45H,5,7,10,14,18-22,24,26H2,1-4H3,(H,40,44)/t30-,34-,38-,39+/m0/s1
SMILES: CC(=O)C(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1OC(=O)C(=O)C)N2C=CC(=O)NC2=O)CO
InChI: InChI=1S/C15H16N2O10/c1-6(19)13(22)26-10-8(5-18)25-12(11(10)27-14(23)7(2)20)17-4-3-9(21)16-15(17)24/h3-4,8,10-12,18H,5H2,1-2H3,(H,16,21,24)/t8-,10-,11-,12-/m1/s1
SMILES: CN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)CC4=C([C@H]3C5=CC(=C(C=C5)OC)O)C(=O)C=C(C4=O)Br
InChI: InChI=1S/C24H20BrNO6/c1-26-23(30)12-5-4-11-13(20(12)24(26)31)8-14-21(17(28)9-15(25)22(14)29)19(11)10-3-6-18(32-2)16(27)7-10/h3-4,6-7,9,12-13,19-20,27H,5,8H2,1-2H3/t12-,13+,19-,20-/m0/s1
SMILES: CCCCOC(=O)C1=CC=C(C=C1)N2C(=O)[C@@H]3[C@@H](C2=O)C4(C5=CC=CC=C5C3(C6=CC=CC=C64)Br)Br
InChI: InChI=1S/C29H23Br2NO4/c1-2-3-16-36-27(35)17-12-14-18(15-13-17)32-25(33)23-24(26(32)34)29(31)20-9-5-4-8-19(20)28(23,30)21-10-6-7-11-22(21)29/h4-15,23-24H,2-3,16H2,1H3/t23-,24-,28?,29?/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(=NN6C)C7=C(C8=C(S7)C=CC(=C8)Cl)C)C)C(=O)N(C4=O)CCC9=CC=C(C=C9)O)O
InChI: InChI=1S/C43H39ClN4O6S/c1-21-17-24(7-13-33(21)50)37-27-11-12-28-36(41(53)47(39(28)51)16-15-23-5-9-26(49)10-6-23)30(27)19-31-40(52)48(42(54)43(31,37)3)35-20-32(45-46(35)4)38-22(2)29-18-25(44)8-14-34(29)55-38/h5-11,13-14,17-18,20,28,30-31,36-37,49-50H,12,15-16,19H2,1-4H3/t28-,30+,31-,36-,37-,43+/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4
InChI: InChI=1S/C21H23N3/c1-15-9-5-7-13-18(15)22-21-17-12-6-8-14-19(17)23-20(24-21)16-10-3-2-4-11-16/h2-4,6,8,10-12,14-15,18H,5,7,9,13H2,1H3,(H,22,23,24)/t15-,18+/m0/s1
SMILES: CC1=C(SC2=C1C=C(C=C2)Cl)C3=NN(C(=C3)N4C(=O)[C@@H]5C[C@H]6[C@@H]7[C@H](CC=C6[C@@H]([C@@]5(C4=O)C)C8=C(C=CC(=C8)Br)O)C(=O)N(C7=O)C9=CC=CC(=C9)C(=O)O)C
InChI: InChI=1S/C41H32BrClN4O7S/c1-18-25-15-21(43)8-12-31(25)55-35(18)29-17-32(45(3)44-29)47-37(50)28-16-26-23(34(41(28,2)40(47)54)27-14-20(42)7-11-30(27)48)9-10-24-33(26)38(51)46(36(24)49)22-6-4-5-19(13-22)39(52)53/h4-9,11-15,17,24,26,28,33-34,48H,10,16H2,1-3H3,(H,52,53)/t24-,26+,28-,33-,34+,41+/m0/s1
SMILES: CC1=C(C=CC2=C1NC(=O)[C@@]23[C@H]4[C@@H]([C@H]([NH2+]3)CCC(=O)N)C(=O)N(C4=O)CCC5=CC(=C(C=C5)OC)OC)Cl
InChI: InChI=1S/C27H29ClN4O6/c1-13-16(28)6-5-15-23(13)30-26(36)27(15)22-21(17(31-27)7-9-20(29)33)24(34)32(25(22)35)11-10-14-4-8-18(37-2)19(12-14)38-3/h4-6,8,12,17,21-22,31H,7,9-11H2,1-3H3,(H2,29,33)(H,30,36)/p+1/t17-,21-,22+,27+/m1/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)CNC(=O)C4=CC(=C(C(=C4)O)O)C#N)C(=O)O)[C@@H](C)O
InChI: InChI=1S/C23H26N4O7S/c1-9-17-16(10(2)28)22(32)27(17)18(23(33)34)20(9)35-14-5-13(25-8-14)7-26-21(31)11-3-12(6-24)19(30)15(29)4-11/h3-4,9-10,13-14,16-17,25,28-30H,5,7-8H2,1-2H3,(H,26,31)(H,33,34)/t9-,10-,13+,14+,16-,17-/m1/s1
SMILES: CCCOC[C@H]1[C@H]2[C@@H]([C@@H]3[C@@H](O1)OC(O3)(C)C)OC(O2)(C)C
InChI: InChI=1S/C15H26O6/c1-6-7-16-8-9-10-11(19-14(2,3)18-10)12-13(17-9)21-15(4,5)20-12/h9-13H,6-8H2,1-5H3/t9-,10-,11-,12+,13-/m0/s1
SMILES: CC1=C(C=C(C=C1)N2C(=O)[C@H]3[C@H]4CCCN4[C@]5([C@@H]3C2=O)C6=CC=CC=C6NC5=O)[N+](=O)[O-]
InChI: InChI=1S/C23H20N4O5/c1-12-8-9-13(11-17(12)27(31)32)26-20(28)18-16-7-4-10-25(16)23(19(18)21(26)29)14-5-2-3-6-15(14)24-22(23)30/h2-3,5-6,8-9,11,16,18-19H,4,7,10H2,1H3,(H,24,30)/t16-,18+,19+,23+/m1/s1
SMILES: CC(C)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)COCCOC)OC(O2)(C)C
InChI: InChI=1S/C16H28N2O6/c1-10(2)17-15(20)13-14-11(23-16(3,4)24-14)8-18(13)12(19)9-22-7-6-21-5/h10-11,13-14H,6-9H2,1-5H3,(H,17,20)/t11-,13-,14-/m0/s1
SMILES: C1C=C[C@@H]2[C@@H]1[C@@H](NC3=C2C=C(C=C3Cl)Cl)C4=CC=C(C=C4)C(=O)O
InChI: InChI=1S/C19H15Cl2NO2/c20-12-8-15-13-2-1-3-14(13)17(22-18(15)16(21)9-12)10-4-6-11(7-5-10)19(23)24/h1-2,4-9,13-14,17,22H,3H2,(H,23,24)/t13-,14-,17+/m1/s1
SMILES: CC[C@@H]1C=CN(C=C1C2N([C@H]([C@@H](N2C)C3=CC=CC=C3)C4=CC=CC=C4)C)CC5=CC=CC=C5
InChI: InChI=1S/C31H35N3/c1-4-25-20-21-34(22-24-14-8-5-9-15-24)23-28(25)31-32(2)29(26-16-10-6-11-17-26)30(33(31)3)27-18-12-7-13-19-27/h5-21,23,25,29-31H,4,22H2,1-3H3/t25-,29+,30+/m1/s1
SMILES: C[C@H]1[C@@H](C2CCN1CC2)NC(=O)C3=NC=C4C(=C3)C(=CO4)C#C
InChI: InChI=1S/C18H19N3O2/c1-3-12-10-23-16-9-19-15(8-14(12)16)18(22)20-17-11(2)21-6-4-13(17)5-7-21/h1,8-11,13,17H,4-7H2,2H3,(H,20,22)/t11-,17-/m0/s1
SMILES: CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CC(=C)C4=CC(=O)CC[C@]34C)C)O
InChI: InChI=1S/C22H30O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12,16-18,25H,1,5-11H2,2-4H3/t16-,17+,18-,20+,21-,22-/m0/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2[C@H](CON2C3=CC=CC=C3)C(=O)N4CCOC4=O
InChI: InChI=1S/C20H20N2O4/c1-14-7-9-15(10-8-14)18-17(19(23)21-11-12-25-20(21)24)13-26-22(18)16-5-3-2-4-6-16/h2-10,17-18H,11-13H2,1H3/t17-,18+/m0/s1
SMILES: CCC(=O)C[C@@H]1[C@H]([C@@H](OC1=O)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C15H28O4Si/c1-8-11(16)9-12-13(10(2)18-14(12)17)19-20(6,7)15(3,4)5/h10,12-13H,8-9H2,1-7H3/t10-,12+,13-/m0/s1
SMILES: CCOC(=O)C[C@]1([C@H]2[C@@H](CO[Si](O[Si](O2)(C(C)C)C(C)C)(C(C)C)C(C)C)O[C@H]1N3C=CC(=O)NC3=O)SC4=CC=CC=C4
InChI: InChI=1S/C31H48N2O8SSi2/c1-10-37-27(35)18-31(42-24-14-12-11-13-15-24)28-25(39-29(31)33-17-16-26(34)32-30(33)36)19-38-43(20(2)3,21(4)5)41-44(40-28,22(6)7)23(8)9/h11-17,20-23,25,28-29H,10,18-19H2,1-9H3,(H,32,34,36)/t25-,28-,29-,31-/m1/s1
SMILES: CC1=C(C=C(C=C1)NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)Cl
InChI: InChI=1S/C20H21ClN2O5/c1-11-7-8-13(9-16(11)21)22-17(24)10-28-20(27)12(2)23-18(25)14-5-3-4-6-15(14)19(23)26/h3-4,7-9,12,14-15H,5-6,10H2,1-2H3,(H,22,24)/t12-,14-,15+/m0/s1
SMILES: C=C[C@H]1[C@@H]([C@H]1C(=O)C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C18H16O/c1-2-15-16(13-9-5-3-6-10-13)17(15)18(19)14-11-7-4-8-12-14/h2-12,15-17H,1H2/t15-,16-,17-/m0/s1
SMILES: CC1=C(SC2=C1C=C(C=C2)Cl)C3=NN(C(=C3)N4C(=O)[C@@H]5C[C@H]6[C@@H]7[C@H](CC=C6[C@@H]([C@@]5(C4=O)C)C8=C(C=C(C=C8)O)Cl)C(=O)N(C7=O)O)C
InChI: InChI=1S/C34H28Cl2N4O6S/c1-14-20-10-15(35)4-9-25(20)47-29(14)24-13-26(38(3)37-24)39-31(43)22-12-21-17(7-8-19-27(21)32(44)40(46)30(19)42)28(34(22,2)33(39)45)18-6-5-16(41)11-23(18)36/h4-7,9-11,13,19,21-22,27-28,41,46H,8,12H2,1-3H3/t19-,21+,22-,27-,28+,34+/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@]4([C@]3(C)CCI)CC(=O)NC4=O)C
InChI: InChI=1S/C28H46INO2/c1-18(2)7-6-8-19(3)21-9-10-22-20-11-14-28(17-24(31)30-25(28)32)27(5,15-16-29)23(20)12-13-26(21,22)4/h18-23H,6-17H2,1-5H3,(H,30,31,32)/t19-,20+,21-,22+,23+,26-,27-,28+/m1/s1
SMILES: CN1[C@H]2CC[C@@H]1[C@H]3[C@@H](C(C(=N)C(C3=C2)C#N)(C#N)C#N)C4=CN=CC=C4
InChI: InChI=1S/C20H18N6/c1-26-13-4-5-16(26)17-14(7-13)15(8-21)19(24)20(10-22,11-23)18(17)12-3-2-6-25-9-12/h2-3,6-7,9,13,15-18,24H,4-5H2,1H3/t13-,15?,16+,17-,18-/m0/s1