EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@](C4)(C(C)(C)O)OCCOC(=O)C)C)C
InChI: InChI=1S/C33H58O4/c1-22(2)10-9-11-23(3)27-14-15-28-26-13-12-25-20-33(30(5,6)35,37-19-18-36-24(4)34)21-32(25,8)29(26)16-17-31(27,28)7/h22-23,25-29,35H,9-21H2,1-8H3/t23-,25+,26+,27-,28+,29+,31-,32+,33-/m1/s1
SMILES: CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=NC4=C(N=CN=C43)N)CS[C@H]5C[C@@H](C=C5)ON)C
InChI: InChI=1S/C18H24N6O4S/c1-18(2)26-13-11(6-29-10-4-3-9(5-10)28-20)25-17(14(13)27-18)24-8-23-12-15(19)21-7-22-16(12)24/h3-4,7-11,13-14,17H,5-6,20H2,1-2H3,(H2,19,21,22)/t9-,10-,11-,13-,14-,17-/m1/s1
SMILES: CCC1=C(C=C2CC[C@@H]3[C@@H](C2=C1)CC[C@]4([C@H]3CC[C@@H]4CC(=O)C)C)OS(=O)(=O)N
InChI: InChI=1S/C23H33NO4S/c1-4-15-12-20-16(13-22(15)28-29(24,26)27)5-7-19-18(20)9-10-23(3)17(11-14(2)25)6-8-21(19)23/h12-13,17-19,21H,4-11H2,1-3H3,(H2,24,26,27)/t17-,18+,19-,21+,23-/m1/s1
SMILES: CC(C)C1=CC=C(C=C1)/C=N\NC(=O)[C@@H]2C[C@H]2C3=CC=CC=C3
InChI: InChI=1S/C20H22N2O/c1-14(2)16-10-8-15(9-11-16)13-21-22-20(23)19-12-18(19)17-6-4-3-5-7-17/h3-11,13-14,18-19H,12H2,1-2H3,(H,22,23)/b21-13-/t18-,19+/m0/s1
SMILES: C[C@@H](C(=O)NC1=CC=C(C=C1)C#N)OC(=O)CCN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C21H21N3O5/c1-13(19(26)23-15-8-6-14(12-22)7-9-15)29-18(25)10-11-24-20(27)16-4-2-3-5-17(16)21(24)28/h2-3,6-9,13,16-17H,4-5,10-11H2,1H3,(H,23,26)/t13-,16-,17+/m0/s1
SMILES: COC1=CC=CC2=C1C(=O)C3=C(C4=C(C[C@](C[C@@H]4O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C(F)(F)F)O)O)(C(=O)CO)O)C(=C3C2=O)O)O
InChI: InChI=1S/C27H25F3O12/c1-40-12-4-2-3-9-16(12)23(37)19-18(20(9)34)21(35)10-6-26(39,14(33)8-31)7-13(17(10)24(19)38)41-15-5-11(32)22(36)25(42-15)27(28,29)30/h2-4,11,13,15,22,25,31-32,35-36,38-39H,5-8H2,1H3/t11-,13-,15+,22-,25+,26-/m0/s1
SMILES: CCCNC(=O)NC(=O)COC(=O)CN1C(=O)[C@@]2(CCCC[C@@H]2C)NC1=O
InChI: InChI=1S/C17H26N4O6/c1-3-8-18-15(25)19-12(22)10-27-13(23)9-21-14(24)17(20-16(21)26)7-5-4-6-11(17)2/h11H,3-10H2,1-2H3,(H,20,26)(H2,18,19,22,25)/t11-,17-/m0/s1
SMILES: CCOCCN1C[C@H]([C@@H]([C@H]1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C23H27NO6/c1-3-28-11-10-24-13-18(16-6-9-19-20(12-16)30-14-29-19)21(23(25)26)22(24)15-4-7-17(27-2)8-5-15/h4-9,12,18,21-22H,3,10-11,13-14H2,1-2H3,(H,25,26)/t18-,21-,22+/m0/s1
SMILES: CN1CC=C2[C@H](C1)[C@H](C(C(=C2C#N)N)(C#N)C#N)C3=CC4=C(C(=C3)OC)OCO4
InChI: InChI=1S/C21H19N5O3/c1-26-4-3-13-14(7-22)20(25)21(9-23,10-24)18(15(13)8-26)12-5-16(27-2)19-17(6-12)28-11-29-19/h3,5-6,15,18H,4,8,11,25H2,1-2H3/t15-,18+/m0/s1
SMILES: CCCCCCCCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C[C@@H](C(=O)OCC2=CC=CC=C2)NC(=O)CCCCCCCCCCCCC)CO)O)O
InChI: InChI=1S/C45H77N3O9/c1-3-5-7-9-11-13-15-17-19-21-26-30-38(50)46-36(45(55)56-34-35-28-24-23-25-29-35)32-40(52)48-44-41(43(54)42(53)37(33-49)57-44)47-39(51)31-27-22-20-18-16-14-12-10-8-6-4-2/h23-25,28-29,36-37,41-44,49,53-54H,3-22,26-27,30-34H2,1-2H3,(H,46,50)(H,47,51)(H,48,52)/t36-,37+,41+,42+,43+,44+/m0/s1
SMILES: CC1=C[C@@H]([C@@H]2[C@@H]([C@@H]3[C@]1(C[C@H]([C@]3(C)O)Cl)O)OC(=O)C2=C)OC(=O)C
InChI: InChI=1S/C17H21ClO6/c1-7-5-10(23-9(3)19)12-8(2)15(20)24-13(12)14-16(4,21)11(18)6-17(7,14)22/h5,10-14,21-22H,2,6H2,1,3-4H3/t10-,11+,12+,13-,14-,16-,17+/m0/s1
SMILES: CC=NC(=C)C1=NN(C(=N1)C2=CC=CC(=C2)C)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI: InChI=1S/C18H22N4O4/c1-4-19-11(3)16-20-17(12-7-5-6-10(2)8-12)22(21-16)18-15(25)14(24)13(9-23)26-18/h4-8,13-15,18,23-25H,3,9H2,1-2H3/t13-,14-,15-,18-/m1/s1
SMILES: C1C[C@H]2C[C@@H]1[C@@H]([C@H]2C(=O)O)C(=O)NC3=NC4=C(S3)C=C(C=C4)Cl
InChI: InChI=1S/C16H15ClN2O3S/c17-9-3-4-10-11(6-9)23-16(18-10)19-14(20)12-7-1-2-8(5-7)13(12)15(21)22/h3-4,6-8,12-13H,1-2,5H2,(H,21,22)(H,18,19,20)/t7-,8+,12+,13+/m1/s1
SMILES: C[C@@]12CCC3[C@@](C1CC=C4C2CC[C@@]5(C4[C@@H](C(CC5)(C)C)O)CO)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C
InChI: InChI=1S/C29H48O5/c1-25(2)12-13-29(16-31)11-8-18-17(22(29)24(25)34)6-7-20-26(18,3)10-9-21-27(20,4)14-19(32)23(33)28(21,5)15-30/h6,18-24,30-34H,7-16H2,1-5H3/t18?,19-,20?,21?,22?,23+,24+,26+,27-,28+,29+/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@H]([C@H]1C=O)OCC2=CC=CC=C2
InChI: InChI=1S/C19H30O3Si/c1-19(2,3)23(4,5)22-18-12-11-17(16(18)13-20)21-14-15-9-7-6-8-10-15/h6-10,13,16-18H,11-12,14H2,1-5H3/t16-,17+,18+/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@H]1C)NC(=O)COC(=O)C2=CC=C(C=C2)Br
InChI: InChI=1S/C17H22BrNO3/c1-11-4-3-5-15(12(11)2)19-16(20)10-22-17(21)13-6-8-14(18)9-7-13/h6-9,11-12,15H,3-5,10H2,1-2H3,(H,19,20)/t11-,12+,15-/m1/s1
SMILES: COC1=C(C=C2C(=C1)C(=C3C(=C2O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)COC3=O)C5=CC6=C(C=C5)OCO6)OC
InChI: InChI=1S/C27H26O12/c1-33-16-6-12-13(7-17(16)34-2)25(39-27-24(31)23(30)22(29)19(8-28)38-27)14-9-35-26(32)21(14)20(12)11-3-4-15-18(5-11)37-10-36-15/h3-7,19,22-24,27-31H,8-10H2,1-2H3/t19-,22-,23+,24-,27-/m1/s1
SMILES: CCCCO[C@H]1C=C(O[C@H]([C@@H]1NC(=O)C)[C@@H](C(CO)O)O)C(=O)O
InChI: InChI=1S/C15H25NO8/c1-3-4-5-23-10-6-11(15(21)22)24-14(12(10)16-8(2)18)13(20)9(19)7-17/h6,9-10,12-14,17,19-20H,3-5,7H2,1-2H3,(H,16,18)(H,21,22)/t9?,10-,12+,13+,14+/m0/s1
SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=N\O)/C3=C(SC(=N3)N)Cl)C(=O)O)SC4=C(C=NC=C4)CSC5=CC=NC=C5
InChI: InChI=1S/C23H18ClN7O5S4/c24-18-14(29-23(25)40-18)15(30-36)19(32)28-16-20(33)31-17(22(34)35)13(9-38-21(16)31)39-12-3-6-27-7-10(12)8-37-11-1-4-26-5-2-11/h1-7,16,21,36H,8-9H2,(H2,25,29)(H,28,32)(H,34,35)/b30-15-/t16-,21-/m1/s1
SMILES: CC1(O[C@@H]2[C@H](C=C([C@@H]2O1)COC(C)(C)C)N3C=C(C(=O)NC3=O)F)C
InChI: InChI=1S/C17H23FN2O5/c1-16(2,3)23-8-9-6-11(13-12(9)24-17(4,5)25-13)20-7-10(18)14(21)19-15(20)22/h6-7,11-13H,8H2,1-5H3,(H,19,21,22)/t11-,12-,13+/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=S)N/N=C\C2=CC(=C(C=C2)Cl)[N+](=O)[O-]
InChI: InChI=1S/C15H19ClN4O2S/c1-10-4-2-3-5-13(10)18-15(23)19-17-9-11-6-7-12(16)14(8-11)20(21)22/h6-10,13H,2-5H2,1H3,(H2,18,19,23)/b17-9-/t10-,13-/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@H]1C)NC(=O)[C@@H](C)OC2=CC3=C(C=C2)C(=CC(=O)O3)C
InChI: InChI=1S/C21H27NO4/c1-12-6-5-7-18(14(12)3)22-21(24)15(4)25-16-8-9-17-13(2)10-20(23)26-19(17)11-16/h8-12,14-15,18H,5-7H2,1-4H3,(H,22,24)/t12-,14-,15+,18+/m0/s1
SMILES: C[C@H]1[C@H]2C3=C(C=CC(=C3)[N+](=O)[O-])O[C@@]1(N(C(=S)N2)C4=CC=C(C=C4)F)C
InChI: InChI=1S/C18H16FN3O3S/c1-10-16-14-9-13(22(23)24)7-8-15(14)25-18(10,2)21(17(26)20-16)12-5-3-11(19)4-6-12/h3-10,16H,1-2H3,(H,20,26)/t10-,16-,18-/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(=CC=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)NC9=NC1=CC=CC=C1S9
InChI: InChI=1S/C59H51N5O11S/c1-35(37-18-7-4-8-19-37)60-58(71)63-45-30-29-36(17-15-26-42(53(67)72-2)54(68)73-3)33-43(45)59(56(63)70)47(52(66)62-57-61-44-27-13-14-28-46(44)76-57)49-55(69)75-50(39-22-11-6-12-23-39)48(38-20-9-5-10-21-38)64(49)51(59)40-24-16-25-41(34-40)74-32-31-65/h4-14,16,18-25,27-30,33-35,42,47-51,65H,26,31-32H2,1-3H3,(H,60,71)(H,61,62,66)/t35-,47-,48-,49-,50+,51+,59-/m1/s1
SMILES: C[C@@H]1[C@@H]([C@@H]([C@H](O1)N2C3=CC(=C(C=C3N=C2Cl)Cl)Cl)O)O
InChI: InChI=1S/C12H11Cl3N2O3/c1-4-9(18)10(19)11(20-4)17-8-3-6(14)5(13)2-7(8)16-12(17)15/h2-4,9-11,18-19H,1H3/t4-,9+,10+,11+/m1/s1
SMILES: CCCCCCCCCCCCOC(=O)N(CCC)[C@H]1CC(=NOCC2=CC=C(C=C2)[N+](=O)[O-])C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OCC=C)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C53H77N3O10/c1-5-9-10-11-12-13-14-15-16-21-35-63-52(59)55(30-6-2)49-38-47(54-65-39-40-24-26-42(27-25-40)56(60)61)45-36-41(22-17-19-31-57)44(23-18-20-32-58)50-46-37-43(62-33-7-3)28-29-48(46)66-53(49,51(45)50)64-34-8-4/h7-8,24-29,36-37,41,44,49-51,57-58H,3-6,9-23,30-35,38-39H2,1-2H3/t41-,44+,49-,50+,51+,53+/m0/s1
SMILES: C[C@]1([C@@H]([C@H](O[C@H]1N2C=C(C3=C(N=CN=C32)N)C#CC(=O)OC)COP(=O)(O)OP(=O)(O)O)O)O
InChI: InChI=1S/C16H20N4O12P2/c1-16(23)12(22)9(6-30-34(27,28)32-33(24,25)26)31-15(16)20-5-8(3-4-10(21)29-2)11-13(17)18-7-19-14(11)20/h5,7,9,12,15,22-23H,6H2,1-2H3,(H,27,28)(H2,17,18,19)(H2,24,25,26)/t9-,12-,15-,16-/m1/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@H]2N3CCN(CC3)C4CCC(CC4)C5=CC=CC=C5
InChI: InChI=1S/C23H34N2/c1-2-4-19(5-3-1)20-8-10-22(11-9-20)24-12-14-25(15-13-24)23-17-18-6-7-21(23)16-18/h1-5,18,20-23H,6-17H2/t18-,20?,21+,22?,23+/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)N2C[C@@H](CC2=O)C(=O)O[C@@H](C)C(=O)N
InChI: InChI=1S/C16H26N2O4/c1-9-5-4-6-13(10(9)2)18-8-12(7-14(18)19)16(21)22-11(3)15(17)20/h9-13H,4-8H2,1-3H3,(H2,17,20)/t9-,10+,11-,12+,13+/m0/s1
SMILES: CC1=C(C=C(C=C1)OC)CC[C@H]2[C@@H]3CC(=O)[C@@H]([C@]3(CCC2=O)C)[C@@H](C)CCCC(C)C
InChI: InChI=1S/C28H42O3/c1-18(2)8-7-9-20(4)27-26(30)17-24-23(25(29)14-15-28(24,27)5)13-11-21-16-22(31-6)12-10-19(21)3/h10,12,16,18,20,23-24,27H,7-9,11,13-15,17H2,1-6H3/t20-,23-,24-,27-,28-/m0/s1
SMILES: CC(=O)O[C@H]1[C@H](CC2[C@@]1(CCC3C2CCC4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C.[Br-]
InChI: InChI=1S/C32H53N2O4.BrH/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35;/h5,23-30,36H,1,6-21H2,2-4H3;1H/q+1;/p-1/t23?,24?,25?,26?,27-,28-,29-,30-,31-,32-;/m0./s1
SMILES: C1[C@H]2[C@H](C[C@H]([C@@H]1Br)Br)C(=O)N(C2=O)C3=CC=CC(=C3)C(=O)OCC4=CC=CC=C4
InChI: InChI=1S/C22H19Br2NO4/c23-18-10-16-17(11-19(18)24)21(27)25(20(16)26)15-8-4-7-14(9-15)22(28)29-12-13-5-2-1-3-6-13/h1-9,16-19H,10-12H2/t16-,17-,18+,19+/m0/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN(CCCOC)C[C@@H](CO)O)O)C3=C(C=C(C[C@H](CC1)O)C=C3)C(=O)C4=CC=C(C=C4)C5=CC=CC=C5)C
InChI: InChI=1S/C42H55NO6/c1-30-9-7-21-41(2)39(20-22-42(41,48)29-43(23-8-24-49-3)27-36(46)28-44)37-19-13-31(25-35(45)18-12-30)26-38(37)40(47)34-16-14-33(15-17-34)32-10-5-4-6-11-32/h4-6,9-11,13-17,19,26,35-36,39,44-46,48H,7-8,12,18,20-25,27-29H2,1-3H3/t35-,36-,39-,41-,42+/m0/s1
SMILES: CC(C)CC(=O)N(C[C@H]1CCCO1)[C@@H]2CC(=C[C@@H]([C@H]2O)OC3=C(C=C(C=C3I)CO)OC)C(=O)NCCO
InChI: InChI=1S/C27H39IN2O8/c1-16(2)9-24(33)30(14-19-5-4-8-37-19)21-12-18(27(35)29-6-7-31)13-22(25(21)34)38-26-20(28)10-17(15-32)11-23(26)36-3/h10-11,13,16,19,21-22,25,31-32,34H,4-9,12,14-15H2,1-3H3,(H,29,35)/t19-,21-,22+,25+/m1/s1
SMILES: C1CC[C@H]2CN(CC[C@@H]2C1)C(=O)CN3CCN(CC3)S(=O)(=O)CC4=CC=CC=C4
InChI: InChI=1S/C22H33N3O3S/c26-22(24-11-10-20-8-4-5-9-21(20)16-24)17-23-12-14-25(15-13-23)29(27,28)18-19-6-2-1-3-7-19/h1-3,6-7,20-21H,4-5,8-18H2/t20-,21-/m0/s1
SMILES: C[C@]1([C@H]2[C@@H]([C@@H](N1)C3=CC(=C(C=C3)O)OC)C(=O)N(C2=O)C)C(=O)OC
InChI: InChI=1S/C17H20N2O6/c1-17(16(23)25-4)12-11(14(21)19(2)15(12)22)13(18-17)8-5-6-9(20)10(7-8)24-3/h5-7,11-13,18,20H,1-4H3/t11-,12-,13-,17-/m0/s1
SMILES: CC(CCC(=O)O)C1CCC2[C@@]1(C(CC3[C@H]2C(C[C@H]4[C@@]3(CCC(C4)O)C)O)O)C
InChI: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13?,14-,15?,16?,17?,18?,19?,20?,22-,23-,24+/m0/s1
SMILES: C[C@@H]1CC[C@@]23C4CC[C@@]5(C[C@]4(CC5=C)[C@H](C2[C@]1(C(=O)O3)C)C(=O)OC)OC(=O)C
InChI: InChI=1S/C23H30O6/c1-12-6-9-23-15-7-8-22(28-14(3)24)11-21(15,10-13(22)2)16(18(25)27-5)17(23)20(12,4)19(26)29-23/h12,15-17H,2,6-11H2,1,3-5H3/t12-,15?,16-,17?,20+,21+,22+,23-/m1/s1
SMILES: CCOC1=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)NC6=C(C=C(C=C6)Cl)Cl)C7=CC=C(C=C7)OC)C(=O)N(C4=O)C8=CC=C(C=C8)C=CC9=C(C=CC(=C9)OC)OC)O
InChI: InChI=1S/C51H45Cl2N3O9/c1-5-65-44-25-30(10-22-42(44)57)46-36-19-20-37-45(49(60)55(47(37)58)33-14-7-28(8-15-33)6-9-29-24-35(63-3)18-23-43(29)64-4)38(36)27-39-48(59)56(54-41-21-13-32(52)26-40(41)53)50(61)51(39,46)31-11-16-34(62-2)17-12-31/h6-19,21-26,37-39,45-46,54,57H,5,20,27H2,1-4H3/t37-,38+,39-,45-,46-,51+/m0/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@@H](NC3)C4=CC=C(C=C4)[C@@H](CC(=O)N)N)C(=O)O)[C@@H](C)O
InChI: InChI=1S/C23H30N4O5S/c1-10-19-18(11(2)28)22(30)27(19)20(23(31)32)21(10)33-14-7-16(26-9-14)13-5-3-12(4-6-13)15(24)8-17(25)29/h3-6,10-11,14-16,18-19,26,28H,7-9,24H2,1-2H3,(H2,25,29)(H,31,32)/t10-,11-,14+,15-,16-,18-,19-/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=C4CN5C(=O)CC(C5=O)NC(=O)OCC6=CC=CC=C6)CSC7=CC=C(C=C7)C(=O)O
InChI: InChI=1S/C45H42N2O9S/c1-28-39(27-57-36-21-19-33(20-22-36)43(51)52)55-44(56-41(28)32-13-11-29(25-48)12-14-32)34-17-15-31(16-18-34)37-10-6-5-9-35(37)24-47-40(49)23-38(42(47)50)46-45(53)54-26-30-7-3-2-4-8-30/h2-22,28,38-39,41,44,48H,23-27H2,1H3,(H,46,53)(H,51,52)/t28-,38?,39+,41+,44+/m0/s1
SMILES: C[C@@H](C1=CC=C(C=C1)[N+](=O)[O-])NC[C@@H]2[C@H]([C@H](CN2)O)O
InChI: InChI=1S/C13H19N3O4/c1-8(9-2-4-10(5-3-9)16(19)20)14-6-11-13(18)12(17)7-15-11/h2-5,8,11-15,17-18H,6-7H2,1H3/t8-,11+,12-,13+/m0/s1
SMILES: COC1=CC=C(C=C1)N2[C@H]([C@H](C2=O)N3C(=O)C4=CC=CC=C4C3=O)[C]5[CH][CH][CH][CH]5
InChI: InChI=1S/C23H17N2O4/c1-29-16-12-10-15(11-13-16)24-19(14-6-2-3-7-14)20(23(24)28)25-21(26)17-8-4-5-9-18(17)22(25)27/h2-13,19-20H,1H3/t19-,20+/m0/s1
SMILES: CC[C@]1([C@H]2[C@@]1(C(=O)OC3=C2C=C(C=C3)Br)C(=O)OCC)C(=O)C4=CC=CC=C4
InChI: InChI=1S/C22H19BrO5/c1-3-21(18(24)13-8-6-5-7-9-13)17-15-12-14(23)10-11-16(15)28-20(26)22(17,21)19(25)27-4-2/h5-12,17H,3-4H2,1-2H3/t17-,21-,22-/m0/s1
SMILES: CCCOC(=O)C1=CC(=CC=C1)N2C(=O)[C@H]3[C@@H](C2=O)C4(C5=CC=CC=C5C3C6=CC=CC=C64)Br
InChI: InChI=1S/C28H22BrNO4/c1-2-14-34-27(33)16-8-7-9-17(15-16)30-25(31)23-22-18-10-3-5-12-20(18)28(29,24(23)26(30)32)21-13-6-4-11-19(21)22/h3-13,15,22-24H,2,14H2,1H3/t22?,23-,24+,28?/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2(CC#N)O)CCC4=CC(=O)CC[C@H]34
InChI: InChI=1S/C20H27NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,15-18,23H,2-10H2,1H3/t15-,16+,17+,18-,19-,20?/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)C[C@@H]2[C@@H](C[C@@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C28H40O16/c1-12(29)37-11-23-27(42-17(6)34)28(43-18(7)35)26(41-16(5)33)22(44-23)9-19-20(38-13(2)30)10-21(36-8)25(40-15(4)32)24(19)39-14(3)31/h19-28H,9-11H2,1-8H3/t19-,20-,21+,22-,23-,24+,25+,26+,27+,28-/m1/s1
SMILES: COC1=C(C=C(C(=C1)C2=NO[C@H]([C@@H]2C(=O)OC)C(=O)OC)[N+](=O)[O-])OC
InChI: InChI=1S/C15H16N2O9/c1-22-9-5-7(8(17(20)21)6-10(9)23-2)12-11(14(18)24-3)13(26-16-12)15(19)25-4/h5-6,11,13H,1-4H3/t11-,13-/m1/s1
SMILES: CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@]3(C4=C(C=CC(=C4)Cl)NC3=O)[NH2+][C@H]2C(C)C
InChI: InChI=1S/C20H24ClN3O3/c1-4-5-8-24-17(25)14-15(18(24)26)20(23-16(14)10(2)3)12-9-11(21)6-7-13(12)22-19(20)27/h6-7,9-10,14-16,23H,4-5,8H2,1-3H3,(H,22,27)/p+1/t14-,15-,16-,20-/m0/s1
SMILES: [3H]C(C1=C[C@H]2[C@H]3[C@](C3(C)C)([C@@H]([C@H]([C@@]2([C@@H]4C=C([C@@H]([C@]4(C1)O)O/C(=C\[N+]#N)/O)C)O)C)OC(=O)CCC)OC(=O)CCC)O
InChI: InChI=1S/C30H42N2O9/c1-7-9-21(34)39-26-17(4)29(38)19(24-27(5,6)30(24,26)41-22(35)10-8-2)12-18(15-33)13-28(37)20(29)11-16(3)25(28)40-23(36)14-32-31/h11-12,14,17,19-20,24-26,33,37-38H,7-10,13,15H2,1-6H3/p+1/b23-14-/t17-,19+,20-,24-,25+,26-,28-,29-,30-/m1/s1/i15T/t15?,17-,19+,20-,24-,25+,26-,28-,29-,30-
SMILES: CC(=O)C1=C[N+](=CC=C1)[C@H]2[C@@H]([C@H]([C@@H](O2)COP(=O)(O)OP(=O)(O)OC[C@H]3[C@@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O
InChI: InChI=1S/C22H28N6O14P2/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(31)18(33)22(41-13)28-9-26-14-19(23)24-8-25-20(14)28/h2-5,8-9,12-13,15-18,21-22,30-33H,6-7H2,1H3,(H3-,23,24,25,34,35,36,37)/p+1/t12-,13-,15-,16-,17+,18+,21+,22+/m0/s1
SMILES: CCOC(=O)C[C@H]1C[C@H]([C@H]([C@H]1OCC2=CC=CC=C2)OC=O)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C23H36O6Si/c1-7-26-20(25)14-18-13-19(29-30(5,6)23(2,3)4)22(28-16-24)21(18)27-15-17-11-9-8-10-12-17/h8-12,16,18-19,21-22H,7,13-15H2,1-6H3/t18-,19-,21+,22-/m1/s1
SMILES: CC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O
InChI: InChI=1S/C17H19N3O6/c1-9-2-4-10(5-3-9)16(23)25-8-11-13(21)14(22)15(26-11)20-7-6-12(18)19-17(20)24/h2-7,11,13-15,21-22H,8H2,1H3,(H2,18,19,24)/t11-,13-,14-,15-/m1/s1
SMILES: C[C@H](C1=CC=CC=C1)N2[C@@H]([C@H](C2=O)CCC=C)/C=C/C3=CC=CC=C3
InChI: InChI=1S/C23H25NO/c1-3-4-15-21-22(17-16-19-11-7-5-8-12-19)24(23(21)25)18(2)20-13-9-6-10-14-20/h3,5-14,16-18,21-22H,1,4,15H2,2H3/b17-16+/t18-,21-,22-/m1/s1
SMILES: CC(=O)N1[C@@H]2[C@H]1[C@@]3([C@@H](C4=C(N3C2)C(=O)C(C5(C4=O)OCCO5)CSC6=NC=CN6C)COC(=O)N)OC
InChI: InChI=1S/C23H27N5O8S/c1-11(29)28-14-8-27-16-15(12(9-34-20(24)32)22(27,33-3)18(14)28)19(31)23(35-6-7-36-23)13(17(16)30)10-37-21-25-4-5-26(21)2/h4-5,12-14,18H,6-10H2,1-3H3,(H2,24,32)/t12-,13?,14+,18+,22-,28?/m1/s1
SMILES: CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=CC(=O)NC3=O)COC(=O)CCCCCC(=O)OC[C@@H]4[C@@H]5[C@H]([C@@H](O4)N6C=CC(=O)NC6=O)OC(O5)(C)C)C
InChI: InChI=1S/C31H40N4O14/c1-30(2)46-22-16(44-26(24(22)48-30)34-12-10-18(36)32-28(34)40)14-42-20(38)8-6-5-7-9-21(39)43-15-17-23-25(49-31(3,4)47-23)27(45-17)35-13-11-19(37)33-29(35)41/h10-13,16-17,22-27H,5-9,14-15H2,1-4H3,(H,32,36,40)(H,33,37,41)/t16-,17-,22-,23-,24-,25-,26-,27-/m1/s1
SMILES: CC(=C(C(=O)OCOC(=O)C(C)(C)C)N1[C@@H]([C@H](C1=O)CC(=C)C)S[Hg]C2=CC=CC=C2)C
InChI: InChI=1S/C18H27NO5S.C6H5.Hg/c1-10(2)8-12-14(20)19(15(12)25)13(11(3)4)16(21)23-9-24-17(22)18(5,6)7;1-2-4-6-5-3-1;/h12,15,25H,1,8-9H2,2-7H3;1-5H;/q;;+1/p-1/t12-,15+;;/m0../s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2/C=C/C3=CC4=CC[C@H]5[C@@H]6CC[C@@H]([C@]6(CC[C@@H]5[C@]4(CC3)C)C)OC(=O)C
InChI: InChI=1S/C36H43NO4S/c1-24-9-14-29(15-10-24)42(39,40)37-33-8-6-5-7-27(33)12-11-26-19-21-35(3)28(23-26)13-16-30-31-17-18-34(41-25(2)38)36(31,4)22-20-32(30)35/h5-15,23,30-32,34,37H,16-22H2,1-4H3/b12-11+/t30-,31-,32-,34-,35-,36-/m0/s1
SMILES: CCOC(CBr)OCC/C=C/C(=O)O[C@@H]1C[C@@H](CC[C@H]1C(C)(C)C2=CC=CC=C2)C
InChI: InChI=1S/C25H37BrO4/c1-5-28-24(18-26)29-16-10-9-13-23(27)30-22-17-19(2)14-15-21(22)25(3,4)20-11-7-6-8-12-20/h6-9,11-13,19,21-22,24H,5,10,14-18H2,1-4H3/b13-9+/t19-,21-,22-,24?/m1/s1
SMILES: C1CC[C@@H]2CN(CC[C@H]2C1)C(=O)CN3C=NC4=C(C3=O)C5=C(S4)CCC5
InChI: InChI=1S/C20H25N3O2S/c24-17(22-9-8-13-4-1-2-5-14(13)10-22)11-23-12-21-19-18(20(23)25)15-6-3-7-16(15)26-19/h12-14H,1-11H2/t13-,14-/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)COC(=O)C2=CC=C(C=C2)C(=O)C3=CC=CC=C3
InChI: InChI=1S/C24H27NO4/c1-16-7-6-10-21(17(16)2)25-22(26)15-29-24(28)20-13-11-19(12-14-20)23(27)18-8-4-3-5-9-18/h3-5,8-9,11-14,16-17,21H,6-7,10,15H2,1-2H3,(H,25,26)/t16-,17+,21+/m0/s1
SMILES: CN1C[C@@H]([C@@H]2CC(=O)C3=C(C4=CC=CC=C4N3CC5=CC=CC=C5)C(=O)C2=C1)CCC(=O)OC
InChI: InChI=1S/C28H28N2O4/c1-29-16-19(12-13-25(32)34-2)21-14-24(31)27-26(28(33)22(21)17-29)20-10-6-7-11-23(20)30(27)15-18-8-4-3-5-9-18/h3-11,17,19,21H,12-16H2,1-2H3/t19-,21-/m0/s1
SMILES: CC(C)C(=C)CCC(C)C1CC(C2(C1(CCC3=C2CCC4C3(CCC(C4=C)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)OC)O)O)C)C)C(=O)O)O
InChI: InChI=1S/C37H58O9/c1-19(2)20(3)9-10-21(4)26-17-29(39)37(34(42)43)25-12-11-23-22(5)27(14-15-35(23,6)24(25)13-16-36(26,37)7)45-33-31(41)30(40)32(44-8)28(18-38)46-33/h19,21,23,26-33,38-41H,3,5,9-18H2,1-2,4,6-8H3,(H,42,43)/t21?,23?,26?,27?,28-,29?,30-,31-,32-,33+,35?,36?,37?/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#CCl)O)CCC4=C3C=CC(=C4)OC
InChI: InChI=1S/C21H25ClO2/c1-20-9-7-17-16-6-4-15(24-2)13-14(16)3-5-18(17)19(20)8-10-21(20,23)11-12-22/h4,6,13,17-19,23H,3,5,7-10H2,1-2H3/t17-,18-,19+,20+,21-/m1/s1
SMILES: CC1(OC[C@]23CCCC[C@]24[C@H](O1)C[C@]45[C@H]3OC6(CCCCC6)OC5=O)C
InChI: InChI=1S/C21H30O5/c1-17(2)23-13-18-8-6-7-11-21(18)14(24-17)12-20(21)15(18)25-19(26-16(20)22)9-4-3-5-10-19/h14-15H,3-13H2,1-2H3/t14-,15+,18+,20-,21+/m1/s1
SMILES: C[C@@H]1C[C@@H]([C@]23[C@H]([C@]1(C)C/C=C(\C)/C=C)C[C@H](C=C2[C@H](O[C@H]3OC(=O)C)OC(=O)C)O)OC(=O)C4=CC=C(C=C4)O
InChI: InChI=1S/C31H38O9/c1-7-17(2)12-13-30(6)18(3)14-26(39-27(36)21-8-10-22(34)11-9-21)31-24(15-23(35)16-25(30)31)28(37-19(4)32)40-29(31)38-20(5)33/h7-12,15,18,23,25-26,28-29,34-35H,1,13-14,16H2,2-6H3/b17-12+/t18-,23+,25+,26+,28+,29-,30-,31-/m1/s1
SMILES: CCC1=CC(=O)OC2=C1C=CC(=C2)O[C@H](C)C(=O)N3CC[C@@]4(CCCC[C@H]4C3)O
InChI: InChI=1S/C23H29NO5/c1-3-16-12-21(25)29-20-13-18(7-8-19(16)20)28-15(2)22(26)24-11-10-23(27)9-5-4-6-17(23)14-24/h7-8,12-13,15,17,27H,3-6,9-11,14H2,1-2H3/t15-,17+,23-/m1/s1
SMILES: C1[C@H]2[C@H](COC2=O)[C@H](C3=C1C(=CC(=C3)F)F)/C=C/C4=NC=C(C=C4)C5=CC(=CC=C5)C(F)(F)F
InChI: InChI=1S/C26H18F5NO2/c27-17-9-20-19(23-13-34-25(33)22(23)11-21(20)24(28)10-17)7-6-18-5-4-15(12-32-18)14-2-1-3-16(8-14)26(29,30)31/h1-10,12,19,22-23H,11,13H2/b7-6+/t19-,22-,23+/m0/s1
SMILES: C1[C@@H]2C[C@@H]2N([C@@H]1C#N)C(=O)[C@H](C34CC5C[C@](C3)(C[C@@](C5)(C4)O)O)N.C(=O)(C(F)(F)F)O
InChI: InChI=1S/C18H25N3O3.C2HF3O2/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16;3-2(4,5)1(6)7/h10-14,23-24H,1-5,7-9,20H2;(H,6,7)/t10?,11-,12+,13+,14-,16?,17-,18+;/m1./s1
SMILES: C1CC[C@H]2CN(CC[C@@H]2C1)C(=O)C3=CC=C(C=C3)S(=O)(=O)NC4=CC=CC=C4
InChI: InChI=1S/C22H26N2O3S/c25-22(24-15-14-17-6-4-5-7-19(17)16-24)18-10-12-21(13-11-18)28(26,27)23-20-8-2-1-3-9-20/h1-3,8-13,17,19,23H,4-7,14-16H2/t17-,19-/m0/s1
SMILES: C[C@@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)OCC(=O)NCC3=CC=CS3
InChI: InChI=1S/C18H23N3O5S/c1-12-5-2-3-7-18(12)16(24)21(17(25)20-18)10-15(23)26-11-14(22)19-9-13-6-4-8-27-13/h4,6,8,12H,2-3,5,7,9-11H2,1H3,(H,19,22)(H,20,25)/t12-,18-/m1/s1
SMILES: C[C@H]1[C@H](OC(O[C@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)NC(=S)C[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)CSC5=NN=NN5C6=CC=C(C=C6)O
InChI: InChI=1S/C42H47N5O13S2/c1-22-35(21-62-42-44-45-46-47(42)31-13-15-32(53)16-14-31)59-41(60-37(22)28-11-9-27(19-48)10-12-28)29-7-6-8-30(17-29)43-36(61)18-33-38(55-24(3)50)40(57-26(5)52)39(56-25(4)51)34(58-33)20-54-23(2)49/h6-17,22,33-35,37-41,48,53H,18-21H2,1-5H3,(H,43,61)/t22-,33-,34+,35+,37+,38-,39+,40+,41?/m0/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@H]([C@@H]2C3=CC=C(C=C3)Cl)C(=O)O
InChI: InChI=1S/C14H13ClO2/c15-11-5-3-8(4-6-11)12-9-1-2-10(7-9)13(12)14(16)17/h1-6,9-10,12-13H,7H2,(H,16,17)/t9-,10+,12+,13+/m0/s1
SMILES: CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(=C)C)OC4)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C26H36O10/c1-11(2)25-9-16(30)12(3)19(25)20(35-14(5)28)22(36-15(6)29)24(7)18(34-13(4)27)8-17(31)26(32)10-33-23(25)21(24)26/h16-18,20-23,30-32H,1,8-10H2,2-7H3/t16-,17-,18-,20+,21-,22-,23-,24+,25-,26-/m0/s1
SMILES: CC(C)/C=C/1\C[C@H]2[C@@H]3CC[C@@H]4[C@@]([C@H]3CC[C@@]2([C@H]1O)C)(C=CC(=O)N4C)C
InChI: InChI=1S/C23H35NO2/c1-14(2)12-15-13-18-16-6-7-19-22(3,11-9-20(25)24(19)5)17(16)8-10-23(18,4)21(15)26/h9,11-12,14,16-19,21,26H,6-8,10,13H2,1-5H3/b15-12+/t16-,17+,18+,19-,21+,22-,23+/m1/s1
SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCC(=O)N2CC[C@@H]3CCCC[C@H]3C2
InChI: InChI=1S/C19H27N3O4S/c1-14(23)21-17-6-8-18(9-7-17)27(25,26)20-12-19(24)22-11-10-15-4-2-3-5-16(15)13-22/h6-9,15-16,20H,2-5,10-13H2,1H3,(H,21,23)/t15-,16-/m0/s1
SMILES: [C@@]1([C@@](C(OC(C1(F)F)(C(F)(F)F)C(F)(F)Cl)(F)F)(C(F)(F)F)O)(C(F)(F)F)O
InChI: InChI=1S/C9H2ClF15O3/c10-5(13,14)3(8(21,22)23)4(11,12)1(26,6(15,16)17)2(27,7(18,19)20)9(24,25)28-3/h26-27H/t1-,2-,3?/m0/s1
SMILES: CC(=O)O[C@H]1C[C@@H]2[C@H]3CC[C@@H]4CCCC[C@@]4([C@@H]3CC[C@@]2(C1)C)C
InChI: InChI=1S/C21H34O2/c1-14(22)23-16-12-19-17-8-7-15-6-4-5-10-21(15,3)18(17)9-11-20(19,2)13-16/h15-19H,4-13H2,1-3H3/t15-,16-,17-,18+,19+,20+,21-/m0/s1
SMILES: CCCCCCCCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)OC)O)NC(=O)C)O)O
InChI: InChI=1S/C23H43NO11/c1-4-5-6-7-8-9-10-32-23-19(30)18(29)21(15(12-26)34-23)35-22-16(24-13(2)27)17(28)20(31-3)14(11-25)33-22/h14-23,25-26,28-30H,4-12H2,1-3H3,(H,24,27)/t14-,15-,16-,17-,18-,19-,20+,21+,22+,23-/m1/s1
SMILES: CN(C)C=NC(=O)C1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=CC=C3)C(=O)N=CN(C)C)CC4=CC=CC=C4)OCOCCOC)OCOCCOC)CC5=CC=CC=C5
InChI: InChI=1S/C49H62N6O9/c1-52(2)33-50-47(56)41-21-13-19-39(27-41)31-54-43(29-37-15-9-7-10-16-37)45(63-35-61-25-23-59-5)46(64-36-62-26-24-60-6)44(30-38-17-11-8-12-18-38)55(49(54)58)32-40-20-14-22-42(28-40)48(57)51-34-53(3)4/h7-22,27-28,33-34,43-46H,23-26,29-32,35-36H2,1-6H3/t43-,44-,45+,46+/m1/s1
SMILES: C1C[NH+]2C[C@@H]([C@H]1C[C@@H]2CN3C=C(N=N3)COC4=CC=CC=C4)C(=O)NCC5=CC=CS5
InChI: InChI=1S/C23H27N5O2S/c29-23(24-12-21-7-4-10-31-21)22-15-27-9-8-17(22)11-19(27)14-28-13-18(25-26-28)16-30-20-5-2-1-3-6-20/h1-7,10,13,17,19,22H,8-9,11-12,14-16H2,(H,24,29)/p+1/t17-,19-,22+/m1/s1
SMILES: COC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI: InChI=1S/C34H32O9/c1-38-26-17-19-27(20-18-26)41-34-31(42-33(37)25-15-9-4-10-16-25)29(40-22-24-13-7-3-8-14-24)28(30(43-34)32(35)36)39-21-23-11-5-2-6-12-23/h2-20,28-31,34H,21-22H2,1H3,(H,35,36)/t28-,29-,30-,31+,34+/m0/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=C(C=CC(=C4)Br)O)Cl)CBr)Cl)N5N1C(=O)N(C5=O)C6=CC=CC=C6
InChI: InChI=1S/C25H18Br2Cl2N4O5/c26-12-30-20(35)24(28)11-17-15(19(25(24,29)21(30)36)16-10-13(27)6-7-18(16)34)8-9-31-22(37)32(23(38)33(17)31)14-4-2-1-3-5-14/h1-8,10,17,19,34H,9,11-12H2/t17-,19-,24-,25+/m1/s1