EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OCCCN=[N+]=[N-])OCC3=CC=CC=C3)OCC4=CC=CC=C4)O
InChI: InChI=1S/C30H35N3O6/c31-33-32-17-10-18-36-30-29(38-21-25-15-8-3-9-16-25)28(37-20-24-13-6-2-7-14-24)27(34)26(39-30)22-35-19-23-11-4-1-5-12-23/h1-9,11-16,26-30,34H,10,17-22H2/t26-,27+,28+,29-,30-/m1/s1
SMILES: C[C@]12CCCC([C@@H]1CCC3([C@@H]2C/C=C/4\CCOC4=O)CO3)(C)C
InChI: InChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)15(18)7-11-20(13-23-20)16(19)6-5-14-8-12-22-17(14)21/h5,15-16H,4,6-13H2,1-3H3/b14-5+/t15-,16+,19-,20?/m0/s1
SMILES: C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@]3([C@]1(C[C@@H]4C(=CC(=O)[C@]4(C(=C3)CO)O)C)O)O)OC(=O)C)OC(=O)C5=CC=C(C=C5)C(=O)OCCCCCCCC(=O)O[C@H](COC(=O)C)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI: InChI=1S/C46H62NO21P/c1-25-18-35(51)45(59)31(21-48)19-44(58)41-42(5,6)46(41,68-28(4)50)37(26(2)43(44,57)20-33(25)45)67-40(56)30-15-13-29(14-16-30)39(55)62-17-11-9-7-8-10-12-36(52)66-32(22-63-27(3)49)23-64-69(60,61)65-24-34(47)38(53)54/h13-16,18-19,26,32-34,37,41,48,57-59H,7-12,17,20-24,47H2,1-6H3,(H,53,54)(H,60,61)/t26-,32-,33-,34+,37-,41+,43-,44-,45-,46+/m1/s1
SMILES: C1CCCCC[C@@]23[C@H]4CC([C@@H]2C(=O)C[C@]3(CCCC1)CC4=O)O
InChI: InChI=1S/C20H30O3/c21-15-11-14-16(22)12-19-9-7-5-3-1-2-4-6-8-10-20(14,19)18(15)17(23)13-19/h14-15,18,21H,1-13H2/t14-,15?,18+,19-,20+/m0/s1
SMILES: CCOC1=CC=CC=C1[C@H]2[C@H](C(=O)NC(=C2C#N)S)C(=O)OC
InChI: InChI=1S/C16H16N2O4S/c1-3-22-11-7-5-4-6-9(11)12-10(8-17)15(23)18-14(19)13(12)16(20)21-2/h4-7,12-13,23H,3H2,1-2H3,(H,18,19)/t12-,13-/m1/s1
SMILES: C1=CC=C(C=C1)CN2[C@H]([C@H]2C(=O)C3=CC=CC=C3)C4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C22H18N2O3/c25-22(18-9-5-2-6-10-18)21-20(17-11-13-19(14-12-17)24(26)27)23(21)15-16-7-3-1-4-8-16/h1-14,20-21H,15H2/t20-,21-,23?/m0/s1
SMILES: C1CC2CCC1[C@H]([C@@H]2C(=O)O)C(=O)NC3=CC4=C(C=C3)OCCO4
InChI: InChI=1S/C18H21NO5/c20-17(15-10-1-3-11(4-2-10)16(15)18(21)22)19-12-5-6-13-14(9-12)24-8-7-23-13/h5-6,9-11,15-16H,1-4,7-8H2,(H,19,20)(H,21,22)/t10?,11?,15-,16-/m1/s1
SMILES: CCN1C(=NN=C1SCC(=O)N2CC[C@@H]3CCCC[C@H]3C2)C4=CC=CO4
InChI: InChI=1S/C19H26N4O2S/c1-2-23-18(16-8-5-11-25-16)20-21-19(23)26-13-17(24)22-10-9-14-6-3-4-7-15(14)12-22/h5,8,11,14-15H,2-4,6-7,9-10,12-13H2,1H3/t14-,15-/m0/s1
SMILES: C1C=C(COC2=C1C3=C(C(=C2)O)C(=O)C=C(O3)CO)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI: InChI=1S/C21H24O11/c22-5-10-3-12(24)16-13(25)4-14-11(20(16)31-10)2-1-9(7-29-14)8-30-21-19(28)18(27)17(26)15(6-23)32-21/h1,3-4,15,17-19,21-23,25-28H,2,5-8H2/t15-,17-,18+,19-,21-/m1/s1
SMILES: CC[C@]1([C@]2([C@@]1(C([NH+]=C2N)(OCC)OCC)C#N)C#N)C3=CC=C(C=C3)F
InChI: InChI=1S/C19H21FN4O2/c1-4-16(13-7-9-14(20)10-8-13)17(11-21)15(23)24-19(25-5-2,26-6-3)18(16,17)12-22/h7-10H,4-6H2,1-3H3,(H2,23,24)/p+1/t16-,17+,18-/m1/s1
SMILES: C1CCC(CC1)(C2=NNN(C2=O)C[C@@H]3[C@H]([C@@H]([C@H](N3)CO)O)O)O
InChI: InChI=1S/C14H24N4O5/c19-7-9-11(21)10(20)8(15-9)6-18-13(22)12(16-17-18)14(23)4-2-1-3-5-14/h8-11,15,17,19-21,23H,1-7H2/t8-,9-,10-,11-/m1/s1
SMILES: C1C[C@H]([C@H](C[C@@H]1C(=O)NC2=CC=CC3=C2N=C(C=C3)C#N)O)NCC4=CC5=C(C=N4)OCCO5
InChI: InChI=1S/C25H25N5O4/c26-12-17-6-4-15-2-1-3-20(24(15)29-17)30-25(32)16-5-7-19(21(31)10-16)28-13-18-11-22-23(14-27-18)34-9-8-33-22/h1-4,6,11,14,16,19,21,28,31H,5,7-10,13H2,(H,30,32)/t16-,19-,21+/m1/s1
SMILES: C[C@H]\1C/C=C/[C@H]2C=C([C@H]([C@@H]3[C@@]2(C(=O)CCC(=O)C(=O)/C(=C1)/C)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C
InChI: InChI=1S/C32H36N2O4/c1-18-8-7-9-23-15-19(2)21(4)29-26(16-22-17-33-25-11-6-5-10-24(22)25)34-31(38)32(23,29)28(36)13-12-27(35)30(37)20(3)14-18/h5-7,9-11,14-15,17-18,21,23,26,29,33H,8,12-13,16H2,1-4H3,(H,34,38)/b9-7+,20-14+/t18-,21+,23-,26-,29-,32+/m0/s1
SMILES: CN([C@H]1CC(=NOC)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)OC5=CC=C(C=C5)SC)OCC=C)CCCCO)CCCCO)C(=O)OCCCl
InChI: InChI=1S/C39H51ClN2O8S/c1-5-21-48-39-35(42(2)38(45)47-22-18-40)25-33(41-46-3)31-23-26(10-6-8-19-43)30(11-7-9-20-44)36(37(31)39)32-24-28(14-17-34(32)50-39)49-27-12-15-29(51-4)16-13-27/h5,12-17,23-24,26,30,35-37,43-44H,1,6-11,18-22,25H2,2-4H3/t26-,30+,35-,36+,37+,39+/m0/s1
SMILES: CCCCCCCCCCCC(=O)N(C)[C@H]1CC(=NOCC)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)OCC5=CC=CC(=N5)C)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C49H73N3O7/c1-6-9-10-11-12-13-14-15-16-26-46(55)52(5)45-34-43(51-58-8-3)41-32-37(23-17-19-29-53)40(25-18-20-30-54)47-42-33-39(56-35-38-24-21-22-36(4)50-38)27-28-44(42)59-49(45,48(41)47)57-31-7-2/h7,21-22,24,27-28,32-33,37,40,45,47-48,53-54H,2,6,8-20,23,25-26,29-31,34-35H2,1,3-5H3/t37-,40+,45-,47+,48+,49+/m0/s1
SMILES: CCN(CC(=O)NOCC1=CC=CC=C1)C(=O)[C@H]2CCCC[C@H]2C(=O)O
InChI: InChI=1S/C19H26N2O5/c1-2-21(18(23)15-10-6-7-11-16(15)19(24)25)12-17(22)20-26-13-14-8-4-3-5-9-14/h3-5,8-9,15-16H,2,6-7,10-13H2,1H3,(H,20,22)(H,24,25)/t15-,16+/m0/s1
SMILES: C1[C@H]2[C@@H](C([S@]1=O)CCCCC(=O)OC3=CC=C(C=C3)[N+](=O)[O-])NC(=O)N2
InChI: InChI=1S/C16H19N3O6S/c20-14(25-11-7-5-10(6-8-11)19(22)23)4-2-1-3-13-15-12(9-26(13)24)17-16(21)18-15/h5-8,12-13,15H,1-4,9H2,(H2,17,18,21)/t12-,13?,15-,26-/m0/s1
SMILES: CC1([C@@H]2CC[C@]13CS(=O)(=O)N([C@@H]3C2)C(=O)C#C)C
InChI: InChI=1S/C13H17NO3S/c1-4-11(15)14-10-7-9-5-6-13(10,12(9,2)3)8-18(14,16)17/h1,9-10H,5-8H2,2-3H3/t9-,10-,13-/m1/s1
SMILES: C[C@]12[C@@H]3[C@@H]4C[C@H]([C@@H]3[C@]1([C@H]5[C@@H]2[C@H]6C[C@@H]5C7=C(C8=CC=CC=C8C(=C67)OC)OC)C)C=C4
InChI: InChI=1S/C28H30O2/c1-27-21-13-9-10-14(11-13)22(21)28(27,2)24-18-12-17(23(24)27)19-20(18)26(30-4)16-8-6-5-7-15(16)25(19)29-3/h5-10,13-14,17-18,21-24H,11-12H2,1-4H3/t13-,14+,17-,18+,21+,22-,23-,24+,27+,28-
SMILES: CCCCCC[C@@H](/C=C/C(=O)O[C@@H]1[C@H]([C@H]2[C@@]([C@H]([C@H](C(=O)O2)C)OC(=O)C)(O[C@H]1C)C)C)OC(=O)[C@](C3=CC=CC=C3)(C(F)(F)F)OC
InChI: InChI=1S/C34H45F3O10/c1-8-9-10-14-17-25(44-31(41)33(42-7,34(35,36)37)24-15-12-11-13-16-24)18-19-26(39)45-27-20(2)28-32(6,47-22(27)4)29(43-23(5)38)21(3)30(40)46-28/h11-13,15-16,18-22,25,27-29H,8-10,14,17H2,1-7H3/b19-18+/t20-,21-,22+,25+,27-,28+,29+,32+,33-/m1/s1
SMILES: C[C@@]12[C@](C[C@@H](O1)N3C4=C(C=C(C=C4)CSCC=C)C5=C6C(=C7C8=C(N2C7=C53)C=CC(=C8)CSCC=C)CNC6=O)(C(=O)OC)O
InChI: InChI=1S/C35H33N3O5S2/c1-5-11-44-17-19-7-9-24-21(13-19)28-29-23(16-36-32(29)39)27-22-14-20(18-45-12-6-2)8-10-25(22)38-31(27)30(28)37(24)26-15-35(41,33(40)42-4)34(38,3)43-26/h5-10,13-14,26,41H,1-2,11-12,15-18H2,3-4H3,(H,36,39)/t26-,34+,35+/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)C(=O)NCC2=CC3=C(C=C2)OCO3
InChI: InChI=1S/C17H22N2O4/c1-11-4-2-3-5-13(11)19-17(21)16(20)18-9-12-6-7-14-15(8-12)23-10-22-14/h6-8,11,13H,2-5,9-10H2,1H3,(H,18,20)(H,19,21)/t11-,13+/m1/s1
SMILES: CC12[C@@H]3[C@@H](C(=O)N(C3=O)C4=CC=CC=C4OC)C(C5=CC=CC=C51)(C6=CC=CC=C26)C
InChI: InChI=1S/C27H23NO3/c1-26-16-10-4-6-12-18(16)27(2,19-13-7-5-11-17(19)26)23-22(26)24(29)28(25(23)30)20-14-8-9-15-21(20)31-3/h4-15,22-23H,1-3H3/t22-,23+,26?,27?
SMILES: CCC1=CN(C(=O)NC1=O)[C@H]2C(=C)[C@@H]([C@H](O2)CO)O
InChI: InChI=1S/C12H16N2O5/c1-3-7-4-14(12(18)13-10(7)17)11-6(2)9(16)8(5-15)19-11/h4,8-9,11,15-16H,2-3,5H2,1H3,(H,13,17,18)/t8-,9+,11-/m1/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=CC=C(C5=CC=CC=C45)O)Cl)CBr)Cl)[C@@H]6[C@H]1C(=O)N(C6=O)C7=CC=CC=C7
InChI: InChI=1S/C31H23BrCl2N2O5/c32-15-35-28(40)30(33)14-22-20(10-11-21-24(22)27(39)36(26(21)38)16-6-2-1-3-7-16)25(31(30,34)29(35)41)19-12-13-23(37)18-9-5-4-8-17(18)19/h1-10,12-13,21-22,24-25,37H,11,14-15H2/t21-,22+,24-,25-,30+,31-/m0/s1
SMILES: C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(C(F)(F)P(=O)(O)O)O)O)O
InChI: InChI=1S/C10H15F2N2O14P3/c11-10(12,29(19,20)21)30(22,23)28-31(24,25)26-3-4-6(16)7(17)8(27-4)14-2-1-5(15)13-9(14)18/h1-2,4,6-8,16-17H,3H2,(H,22,23)(H,24,25)(H,13,15,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1
SMILES: CCOC(=O)C([C@@H]1C[C@H]2C=C(C[C@]2(C=C1)C(=O)OC)C)C(=O)OCC
InChI: InChI=1S/C19H26O6/c1-5-24-16(20)15(17(21)25-6-2)13-7-8-19(18(22)23-4)11-12(3)9-14(19)10-13/h7-9,13-15H,5-6,10-11H2,1-4H3/t13-,14+,19-/m0/s1
SMILES: C#C[C@H]1[C@H]([C@@H]([C@H]([C@@H]1OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)O
InChI: InChI=1S/C28H28O4/c1-2-24-25(29)27(31-19-22-14-8-4-9-15-22)28(32-20-23-16-10-5-11-17-23)26(24)30-18-21-12-6-3-7-13-21/h1,3-17,24-29H,18-20H2/t24-,25+,26+,27-,28-/m0/s1
SMILES: CN1CC=C2[C@H](C1)[C@@H](C(C(=C2C#N)N)(C#N)C#N)C3=CC(=C(C=C3)Cl)Cl
InChI: InChI=1S/C19H15Cl2N5/c1-26-5-4-12-13(7-22)18(25)19(9-23,10-24)17(14(12)8-26)11-2-3-15(20)16(21)6-11/h2-4,6,14,17H,5,8,25H2,1H3/t14-,17-/m0/s1
SMILES: COC1=CC(=C(C=C1)OC)NC(=O)[C@H](CC2=CC=CC=C2)N3C(=O)[C@H]4[C@@H]5C[C@H]([C@H]4C3=O)C=C5
InChI: InChI=1S/C26H26N2O5/c1-32-18-10-11-21(33-2)19(14-18)27-24(29)20(12-15-6-4-3-5-7-15)28-25(30)22-16-8-9-17(13-16)23(22)26(28)31/h3-11,14,16-17,20,22-23H,12-13H2,1-2H3,(H,27,29)/t16-,17+,20-,22-,23+/m0/s1
SMILES: C[C@H]1CC[C@@H]([C@H](C1)OCC(=O)N(CC2=CC3=C(C=C2)OCO3)[C@@H]4CC(=C[C@@H]([C@H]4O)OC5=CC=CC=C5I)C(=O)NCCO)C(C)C
InChI: InChI=1S/C35H45IN2O8/c1-21(2)25-10-8-22(3)14-30(25)43-19-33(40)38(18-23-9-11-29-31(15-23)45-20-44-29)27-16-24(35(42)37-12-13-39)17-32(34(27)41)46-28-7-5-4-6-26(28)36/h4-7,9,11,15,17,21-22,25,27,30,32,34,39,41H,8,10,12-14,16,18-20H2,1-3H3,(H,37,42)/t22-,25+,27+,30-,32-,34-/m0/s1
SMILES: C/C/1=C\[C@H]([C@H]2[C@@H](C/C(=C\CC1)/CO)OC(=O)C2=C)O
InChI: InChI=1S/C15H20O4/c1-9-4-3-5-11(8-16)7-13-14(12(17)6-9)10(2)15(18)19-13/h5-6,12-14,16-17H,2-4,7-8H2,1H3/b9-6+,11-5+/t12-,13-,14+/m1/s1
SMILES: C[C@H]1[C@H](O[C@](CC1=C)([C@@H](C(=O)N[C@H]2[C@@H]3[C@@H]([C@H](C([C@H](O3)CCO)(C)C)OC)OCO2)O)OC)C
InChI: InChI=1S/C23H39NO9/c1-12-10-23(29-7,33-14(3)13(12)2)18(26)20(27)24-21-17-16(30-11-31-21)19(28-6)22(4,5)15(32-17)8-9-25/h13-19,21,25-26H,1,8-11H2,2-7H3,(H,24,27)/t13-,14-,15-,16+,17+,18-,19-,21-,23-/m1/s1
SMILES: C=CCOP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O
InChI: InChI=1S/C9H17O9P/c1-2-3-17-19(15,16)18-9-7(13)5(11)4(10)6(12)8(9)14/h2,4-14H,1,3H2,(H,15,16)/t4?,5-,6+,7-,8-,9?/m1/s1
SMILES: COC1=C(C(=CC(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)CBr)Cl)Cl)C(=O)N(C4=O)C6=CC=CC=C6)Br)O
InChI: InChI=1S/C28H22Br2Cl2N2O6/c1-40-19-10-13(9-18(30)22(19)35)21-15-7-8-16-20(24(37)34(23(16)36)14-5-3-2-4-6-14)17(15)11-27(31)25(38)33(12-29)26(39)28(21,27)32/h2-7,9-10,16-17,20-21,35H,8,11-12H2,1H3/t16-,17+,20-,21-,27+,28-/m0/s1
SMILES: CSC1=CC=C(C=C1)/C=N\NC(=O)[C@@H]2C[C@H]2C3=CC=CC=C3
InChI: InChI=1S/C18H18N2OS/c1-22-15-9-7-13(8-10-15)12-19-20-18(21)17-11-16(17)14-5-3-2-4-6-14/h2-10,12,16-17H,11H2,1H3,(H,20,21)/b19-12-/t16-,17+/m0/s1
SMILES: C1=CC=C(C=C1)[C@@H]2C=C[C@H]([C@@H]3[C@@H]2C(=O)N(C3=O)CCOC4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C28H25NO3/c30-27-25-23(20-10-4-1-5-11-20)16-17-24(21-12-6-2-7-13-21)26(25)28(31)29(27)18-19-32-22-14-8-3-9-15-22/h1-17,23-26H,18-19H2/t23-,24-,25+,26+/m0/s1
SMILES: C[C@@H]1C=C(C(=O)O[C@H]1C[C@@H](/C=C\[C@H](C)[C@@H]([C@@H](C)/C=C(/C)\C[C@H](C)[C@H]([C@H](C)[C@H]([C@@H](C)/C=C\C=C)OC(=O)NCC2=CC=CC=C2)O)O)O)C
InChI: InChI=1S/C40H59NO7/c1-10-11-15-27(4)38(48-40(46)41-24-33-16-13-12-14-17-33)32(9)37(44)30(7)21-25(2)20-29(6)36(43)26(3)18-19-34(42)23-35-28(5)22-31(8)39(45)47-35/h10-20,22,26-30,32,34-38,42-44H,1,21,23-24H2,2-9H3,(H,41,46)/b15-11-,19-18-,25-20-/t26-,27-,28+,29-,30-,32-,34+,35-,36-,37+,38-/m0/s1
SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N=C[C@H]3CCC[NH+]4[C@H]3CCCC4
InChI: InChI=1S/C21H28N4O/c1-16-20(21(26)25(23(16)2)18-10-4-3-5-11-18)22-15-17-9-8-14-24-13-7-6-12-19(17)24/h3-5,10-11,15,17,19H,6-9,12-14H2,1-2H3/p+1/t17-,19+/m1/s1
SMILES: CC[NH+](CC)CC.C([C@H]([C@H]([C@H]1[C@@H](C(=O)N1CP(=O)(O)[O-])N)O)O)O
InChI: InChI=1S/C7H15N2O7P.C6H15N/c8-4-5(6(12)3(11)1-10)9(7(4)13)2-17(14,15)16;1-4-7(5-2)6-3/h3-6,10-12H,1-2,8H2,(H2,14,15,16);4-6H2,1-3H3/t3-,4+,5-,6-;/m1./s1
SMILES: CC1(OC[C@@H](O1)[C@@H]2[C@H](OC(O2)(C)C)[C@H](C(=O)/C=C/[C@@H]3[C@@H]([C@@H]4[C@H](O3)OC(O4)(C)C)OCC5=CC=CC=C5)OCC6=CC=CC=C6)C
InChI: InChI=1S/C35H44O10/c1-33(2)39-21-26(41-33)29-30(43-34(3,4)42-29)27(37-19-22-13-9-7-10-14-22)24(36)17-18-25-28(38-20-23-15-11-8-12-16-23)31-32(40-25)45-35(5,6)44-31/h7-18,25-32H,19-21H2,1-6H3/b18-17+/t25-,26-,27+,28+,29-,30-,31-,32-/m1/s1
SMILES: CCC(=O)N[C@H]1C[C@H]([C@@H]([C@@H]1O)O)N2C=NC3=C(N=C(N=C32)NC[C@H]4CCCN4CC)NCC5=CC=CC6=CC=CC=C65
InChI: InChI=1S/C31H40N8O3/c1-3-25(40)35-23-15-24(28(42)27(23)41)39-18-34-26-29(32-16-20-11-7-10-19-9-5-6-13-22(19)20)36-31(37-30(26)39)33-17-21-12-8-14-38(21)4-2/h5-7,9-11,13,18,21,23-24,27-28,41-42H,3-4,8,12,14-17H2,1-2H3,(H,35,40)(H2,32,33,36,37)/t21-,23+,24-,27-,28+/m1/s1
SMILES: C[C@H](CC(=O)OC)C1CCC2[C@@]1([C@H](CC3C2CCC4[C@@]3(CC[C@H](C4)O[Si](C)(C)C)C)O[Si](C)(C)C)C
InChI: InChI=1S/C30H56O4Si2/c1-20(17-28(31)32-4)24-13-14-25-23-12-11-21-18-22(33-35(5,6)7)15-16-29(21,2)26(23)19-27(30(24,25)3)34-36(8,9)10/h20-27H,11-19H2,1-10H3/t20-,21?,22-,23?,24?,25?,26?,27+,29+,30-/m1/s1
SMILES: CCN[C@@H]1C[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@](CO2)(C)O)NC)O)F)O[C@@H]3[C@@H](CC=C(O3)CN)N)N
InChI: InChI=1S/C21H40FN5O6/c1-4-27-13-7-12(25)16(32-19-11(24)6-5-10(8-23)31-19)14(22)17(13)33-20-15(28)18(26-3)21(2,29)9-30-20/h5,11-20,26-29H,4,6-9,23-25H2,1-3H3/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1
SMILES: COC1=C(C=C(C=C1)C2=C([C@H]([C@@H](O2)C3=CC=CS3)C(=O)OC)C(=O)OC)OC
InChI: InChI=1S/C20H20O7S/c1-23-12-8-7-11(10-13(12)24-2)17-15(19(21)25-3)16(20(22)26-4)18(27-17)14-6-5-9-28-14/h5-10,16,18H,1-4H3/t16-,18+/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)NC(=O)C5=C(C(=C(C=C5I)I)N)I)C)C
InChI: InChI=1S/C35H49I3N2O3/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-34(21,4)26(23)14-16-35(24,25)5)43-33(42)40-32(41)29-27(36)18-28(37)31(39)30(29)38/h9,18-20,22-26H,6-8,10-17,39H2,1-5H3,(H,40,41,42)/t20-,22+,23?,24-,25?,26?,34+,35-/m1/s1
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(CC[C@@H]([C@H]4CN)O)C)C
InChI: InChI=1S/C28H51NO/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h18-26,30H,6-17,29H2,1-5H3/t19-,20+,21+,22-,23+,24+,25+,26+,27-,28+/m1/s1
SMILES: CO[C@]1(C[C@@H]([C@H]([C@@H](O1)[C@H]([C@@H](CO)O)O)NC(=O)/C=C/Br)O)C(=O)O
InChI: InChI=1S/C13H20BrNO9/c1-23-13(12(21)22)4-6(17)9(15-8(19)2-3-14)11(24-13)10(20)7(18)5-16/h2-3,6-7,9-11,16-18,20H,4-5H2,1H3,(H,15,19)(H,21,22)/b3-2+/t6-,7+,9+,10-,11+,13-/m0/s1
SMILES: C[C@@H]1C(C2=C(C=CC=N2)C(=O)OCC3([C@H]4[C@H]([C@]5(O3)[C@@]([C@H](C(C(C5(C(C4OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C6=CN(C(=O)C=C6)C)OC1=O)(C)O)OC(=O)C)C)C
InChI: InChI=1S/C43H50N2O19/c1-19-20(2)37(52)63-34-32(62-38(53)26-13-14-28(51)45(10)16-26)36(61-25(7)50)42(18-56-21(3)46)35(60-24(6)49)31(58-22(4)47)29-33(59-23(5)48)43(42,41(34,9)55)64-40(29,8)17-57-39(54)27-12-11-15-44-30(19)27/h11-16,19-20,29,31-36,55H,17-18H2,1-10H3/t19?,20-,29-,31?,32?,33-,34+,35?,36?,40?,41+,42?,43+/m1/s1
SMILES: C=CCO[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)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)NC(=O)C(Cl)(Cl)Cl)OCC6=CC=CC=C6)OC(=O)C7=CC=CC=C7
InChI: InChI=1S/C52H54Cl3NO12/c1-2-28-61-50-47(67-48(58)39-26-16-7-17-27-39)46(64-33-38-24-14-6-15-25-38)44(40(29-57)65-50)68-49-42(56-51(59)52(53,54)55)45(63-32-37-22-12-5-13-23-37)43(62-31-36-20-10-4-11-21-36)41(66-49)34-60-30-35-18-8-3-9-19-35/h2-27,40-47,49-50,57H,1,28-34H2,(H,56,59)/t40-,41-,42-,43+,44-,45-,46+,47+,49+,50+/m1/s1
SMILES: C[C@@H]1[C@H]([C@@H]([C@H](OC1=O)C)C(=O)OC)NC(=O)OC
InChI: InChI=1S/C11H17NO6/c1-5-8(12-11(15)17-4)7(10(14)16-3)6(2)18-9(5)13/h5-8H,1-4H3,(H,12,15)/t5-,6-,7-,8-/m1/s1
SMILES: CC1=C(N=CN1)[C@H]2[C@@H]([C@@H]([C@H](O2)CN=C(NC#N)SC)O)O
InChI: InChI=1S/C12H17N5O3S/c1-6-8(17-5-16-6)11-10(19)9(18)7(20-11)3-14-12(21-2)15-4-13/h5,7,9-11,18-19H,3H2,1-2H3,(H,14,15)(H,16,17)/t7-,9-,10-,11+/m1/s1
SMILES: CC1([C@@H]([C@H]([C@@H]1OCC2=CC=CC=C2)O)CS(=O)(=O)C3=CC=CC=C3)C
InChI: InChI=1S/C20H24O4S/c1-20(2)17(14-25(22,23)16-11-7-4-8-12-16)18(21)19(20)24-13-15-9-5-3-6-10-15/h3-12,17-19,21H,13-14H2,1-2H3/t17-,18-,19+/m1/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN(C[C@H]3CCCO3)C(=O)CC4=CC(=C(C=C4)OC)OC)O)C5=C(C=C(C[C@H](CC1)O)C=C5)C(=O)C6=CC7=CC=CC=C7S6)C
InChI: InChI=1S/C46H55NO7S/c1-30-9-7-20-45(2)38(36-17-14-31(23-34(48)16-13-30)24-37(36)44(50)42-27-33-10-5-6-12-41(33)55-42)19-21-46(45,51)29-47(28-35-11-8-22-54-35)43(49)26-32-15-18-39(52-3)40(25-32)53-4/h5-6,9-10,12,14-15,17-18,24-25,27,34-35,38,48,51H,7-8,11,13,16,19-23,26,28-29H2,1-4H3/t34-,35+,38-,45-,46+/m0/s1
SMILES: COC1=CC=C([C@@H]([C@H]1[N+](=O)[O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])F
InChI: InChI=1S/C8H7FN4O9/c1-22-5-3-2-4(9)6(7(5)10(14)15)8(11(16)17,12(18)19)13(20)21/h2-3,6-7H,1H3/t6-,7-/m0/s1
SMILES: CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-]
InChI: InChI=1S/C19H20N4O5S/c1-12-10-11-20-19(21-12)23-29(27,28)14-8-6-13(7-9-14)22-17(24)15-4-2-3-5-16(15)18(25)26/h2-3,6-11,15-16H,4-5H2,1H3,(H,22,24)(H,25,26)(H,20,21,23)/p-1/t15-,16+/m0/s1
SMILES: C1[C@@H]([C@H]([C@@H]([C@@H]([C@H]1O)O)OCC2=CC=CC=C2)OCC3=CC=CC=C3)COCC4=CC=CC=C4
InChI: InChI=1S/C28H32O5/c29-25-16-24(20-31-17-21-10-4-1-5-11-21)27(32-18-22-12-6-2-7-13-22)28(26(25)30)33-19-23-14-8-3-9-15-23/h1-15,24-30H,16-20H2/t24-,25+,26-,27-,28-/m1/s1
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]45CCO5)C
InChI: InChI=1S/C21H30O2/c1-19-8-5-15(22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)11-12-23-21/h13,16-18H,3-12H2,1-2H3/t16-,17+,18+,19+,20+,21-/m1/s1
SMILES: CC(C)(C)N1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@H]4C(=O)C(=CC(=O)[C@]4([C@H]3C5=CC=C(C=C5)O)C6=CC=CC=C6)C7=CC=CC=C7
InChI: InChI=1S/C38H35NO5/c1-37(2,3)39-35(43)27-19-18-26-29(32(27)36(39)44)20-30-34(42)28(22-10-6-4-7-11-22)21-31(41)38(30,24-12-8-5-9-13-24)33(26)23-14-16-25(40)17-15-23/h4-18,21,27,29-30,32-33,40H,19-20H2,1-3H3/t27-,29+,30-,32-,33-,38-/m0/s1
SMILES: CC[C@H]1C[NH+]2CC[C@H]1C[C@@H]2CNC(=O)C3=CC(=C(C=C3)F)Cl
InChI: InChI=1S/C17H22ClFN2O/c1-2-11-10-21-6-5-12(11)7-14(21)9-20-17(22)13-3-4-16(19)15(18)8-13/h3-4,8,11-12,14H,2,5-7,9-10H2,1H3,(H,20,22)/p+1/t11-,12-,14+/m0/s1
SMILES: CC1=CN=C(N(C1=O)C(=O)C2=CC=CC=C2)OC3C[C@@H]([C@@H](C3)COC(=O)C4=CC=CC=C4)COC(=O)C5=CC=CC=C5
InChI: InChI=1S/C33H30N2O7/c1-22-19-34-33(35(29(22)36)30(37)23-11-5-2-6-12-23)42-28-17-26(20-40-31(38)24-13-7-3-8-14-24)27(18-28)21-41-32(39)25-15-9-4-10-16-25/h2-16,19,26-28H,17-18,20-21H2,1H3/t26-,27+,28?
SMILES: C[C@@H]1CC[C@@H]2[C@@H]1CC3(C4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CON=C5CCCCC5
InChI: InChI=1S/C26H37NO4/c1-16(2)22-11-18-12-24(14-28)21-10-9-17(3)20(21)13-25(18,26(22,24)23(29)30)15-31-27-19-7-5-4-6-8-19/h11,14,16-18,20-21H,4-10,12-13,15H2,1-3H3,(H,29,30)/t17-,18?,20-,21-,24+,25?,26+/m1/s1
SMILES: CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H]2[C@@H](O2)[C@H](CC3=CC=CC=C3)C(=O)OC
InChI: InChI=1S/C25H31NO5/c1-25(2,3)31-24(28)26-20(16-18-13-9-6-10-14-18)22-21(30-22)19(23(27)29-4)15-17-11-7-5-8-12-17/h5-14,19-22H,15-16H2,1-4H3,(H,26,28)/t19-,20-,21-,22-/m0/s1
SMILES: C[C@H]1C[C@H]1C2=CC=C(O2)/C=N\NC(=O)C3=C(C=CS3)C4=CC=C(C=C4)C
InChI: InChI=1S/C21H20N2O2S/c1-13-3-5-15(6-4-13)17-9-10-26-20(17)21(24)23-22-12-16-7-8-19(25-16)18-11-14(18)2/h3-10,12,14,18H,11H2,1-2H3,(H,23,24)/b22-12-/t14-,18+/m0/s1
SMILES: CCOC(=O)N(CCOCCO)[C@H]1CC(=NOC2CCCCO2)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OC(=O)NC6=C(C=C(C=C6)OC)OC)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C48H67N3O14/c1-5-24-62-48-42(51(47(56)60-6-2)20-26-59-27-23-54)31-39(50-65-43-15-9-12-25-61-43)36-28-32(13-7-10-21-52)35(14-8-11-22-53)44(45(36)48)37-29-34(17-19-40(37)64-48)63-46(55)49-38-18-16-33(57-3)30-41(38)58-4/h5,16-19,28-30,32,35,42-45,52-54H,1,6-15,20-27,31H2,2-4H3,(H,49,55)/t32-,35+,42-,43?,44+,45+,48+/m0/s1
SMILES: CC(C)[C@H](C(=O)[O-])NC(=O)[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/C17H27NO8/c1-7(2)8(14(20)21)18-13(19)11-9-10(24-16(3,4)23-9)12-15(22-11)26-17(5,6)25-12/h7-12,15H,1-6H3,(H,18,19)(H,20,21)/p-1/t8-,9-,10+,11+,12-,15-/m1/s1
SMILES: CC[C@H](C(=O)C1=CC=CC=C1)C(=O)O[C@H]2C[C@@H](CC[C@@H]2C(C)C)C
InChI: InChI=1S/C21H30O3/c1-5-17(20(22)16-9-7-6-8-10-16)21(23)24-19-13-15(4)11-12-18(19)14(2)3/h6-10,14-15,17-19H,5,11-13H2,1-4H3/t15-,17-,18-,19+/m1/s1
SMILES: C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O
InChI: InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14?,16-,17-,20?/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]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C
InChI: InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20-,21-,22+,23-,24+,25-,26-,27+/m1/s1
SMILES: CC[C@@H]1[C@H]([C@H](CCC/C(=C\C[C@H](OC(=O)C[C@@H](C(C1=O)(C)C)O)/C(=C/C2=CSC(=N2)CO)/Cl)/C)C)O
InChI: InChI=1S/C27H40ClNO6S/c1-6-19-25(33)17(3)9-7-8-16(2)10-11-21(20(28)12-18-15-36-23(14-30)29-18)35-24(32)13-22(31)27(4,5)26(19)34/h10,12,15,17,19,21-22,25,30-31,33H,6-9,11,13-14H2,1-5H3/b16-10-,20-12-/t17-,19+,21-,22-,25-/m0/s1
SMILES: CC(=O)O[13CH2][13C@@H]1[13C@H]([13C@@H]([13C@H]([13C@@H](O1)[15N]2[13CH]=CC(=O)[15NH]C2=O)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C18H22N2O11/c1-8(21)27-7-12-14(28-9(2)22)15(29-10(3)23)16(30-11(4)24)17(31-12)20-6-5-13(25)19-18(20)26/h5-6,12,14-17H,7H2,1-4H3,(H,19,25,26)/t12-,14-,15+,16-,17-/m1/s1/i6+1,7+1,12+1,14+1,15+1,16+1,17+1,19+1,20+1
SMILES: COCCOC(=O)N1C2=C(C=C(C=C2)C#CCN3C4=CC=CC=C4N=N3)[C@@]5(C1=O)[C@H]([C@@H]6C(=O)O[C@H]([C@H](N6[C@H]5C7=CC=C(C=C7)O)C8=CC=CC=C8)C9=CC=CC=C9)C(=O)NC[C@@H](C1=CC=CC=C1)O
InChI: InChI=1S/C54H46N6O9/c1-67-30-31-68-53(66)59-42-28-23-34(14-13-29-58-43-22-12-11-21-41(43)56-57-58)32-40(42)54(52(59)65)45(50(63)55-33-44(62)35-15-5-2-6-16-35)47-51(64)69-48(37-19-9-4-10-20-37)46(36-17-7-3-8-18-36)60(47)49(54)38-24-26-39(61)27-25-38/h2-12,15-28,32,44-49,61-62H,29-31,33H2,1H3,(H,55,63)/t44-,45+,46+,47+,48-,49-,54+/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2[C@@H]3[C@H]2[C@H]([C@@H](C4=C(C=C(C=C4OCC5=CC=CC=C5)COCOCC6=CC=CC=C6)N(C3)C(=O)OCC=C)CO)O
InChI: InChI=1S/C39H42N2O9S/c1-3-18-49-39(44)40-21-34-37(41(34)51(45,46)31-16-14-27(2)15-17-31)38(43)32(22-42)36-33(40)19-30(20-35(36)50-25-29-12-8-5-9-13-29)24-48-26-47-23-28-10-6-4-7-11-28/h3-17,19-20,32,34,37-38,42-43H,1,18,21-26H2,2H3/t32-,34+,37+,38+,41?/m1/s1
SMILES: C1=C(NC=N1)C[C@@H](C(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC(=N3)C(=O)N)O)O)N
InChI: InChI=1S/C14H19N7O6/c15-7(1-6-2-17-4-18-6)14(25)26-3-8-9(22)10(23)13(27-8)21-5-19-12(20-21)11(16)24/h2,4-5,7-10,13,22-23H,1,3,15H2,(H2,16,24)(H,17,18)/t7-,8+,9+,10+,13+/m0/s1
SMILES: CC(=O)OC[C@@]1(CC[C@@H]([C@]2([C@H]1C[C@H](C3=C2CC[C@]([C@@H]3OC(=O)C)(C)C=C)OC(=O)C)C)O)C
InChI: InChI=1S/C26H38O7/c1-8-24(5)11-9-18-22(23(24)33-17(4)29)19(32-16(3)28)13-20-25(6,14-31-15(2)27)12-10-21(30)26(18,20)7/h8,19-21,23,30H,1,9-14H2,2-7H3/t19-,20+,21+,23-,24+,25+,26-/m1/s1
SMILES: C[C@@H]([C@H](C(=O)N[C@@H](CCC(=O)OC(C)(C)C)CO)NC(=O)[C@]12C[C@@H]3[C@H]4[C@@H]([C@H]1ON([C@H]2C(=O)O3)CC5=CC(=CC=C5)C=COCCO)OC(O4)(C6CC6)C7CC7)O
InChI: InChI=1S/C40H55N3O13/c1-22(46)30(35(48)41-27(21-45)12-13-29(47)53-38(2,3)4)42-37(50)39-19-28-31-32(55-40(54-31,25-8-9-25)26-10-11-26)34(39)56-43(33(39)36(49)52-28)20-24-7-5-6-23(18-24)14-16-51-17-15-44/h5-7,14,16,18,22,25-28,30-34,44-46H,8-13,15,17,19-21H2,1-4H3,(H,41,48)(H,42,50)/t22-,27-,28+,30+,31-,32-,33-,34+,39-/m0/s1
SMILES: CC(=O)OC1=CC=CC(=C1OC(=O)C)C(=O)N(C)CCCN(CC(=O)NC(C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O)C(=O)C5=C(C(=CC=C5)OC(=O)C)OC(=O)C
InChI: InChI=1S/C44H47N5O15S/c1-23(50)61-30-18-11-16-28(35(30)63-25(3)52)39(56)47(7)20-13-21-48(40(57)29-17-12-19-31(62-24(2)51)36(29)64-26(4)53)22-32(54)45-33(27-14-9-8-10-15-27)38(55)46-34-41(58)49-37(43(59)60)44(5,6)65-42(34)49/h8-12,14-19,33-34,37,42H,13,20-22H2,1-7H3,(H,45,54)(H,46,55)(H,59,60)/t33?,34-,37+,42-/m1/s1
SMILES: CCSSCCCCCCCCCCC(=O)OCC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)CCCCCCCCCCSSCC
InChI: InChI=1S/C43H74O14S4/c1-7-58-60-27-23-19-15-11-9-13-17-21-25-38(48)51-29-36(56-39(49)26-22-18-14-10-12-16-20-24-28-61-59-8-2)30-52-43-42(55-35(6)47)41(54-34(5)46)40(53-33(4)45)37(57-43)31-50-32(3)44/h36-37,40-43H,7-31H2,1-6H3/t36?,37-,40-,41+,42-,43-/m1/s1
SMILES: CC1=CC(=CC=C1)NC(=O)[C@H]2[C@H]3[C@@H]4CCCC[C@]4(NC2=O)OC5=CC=CC=C35
InChI: InChI=1S/C23H24N2O3/c1-14-7-6-8-15(13-14)24-21(26)20-19-16-9-2-3-11-18(16)28-23(25-22(20)27)12-5-4-10-17(19)23/h2-3,6-9,11,13,17,19-20H,4-5,10,12H2,1H3,(H,24,26)(H,25,27)/t17-,19+,20+,23-/m0/s1
SMILES: C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O)O
InChI: InChI=1S/C29H44O9/c1-14-23(32)24(33)25(34)26(37-14)38-17-6-8-27(2)16(11-17)4-5-19-22(27)20(30)12-28(3)18(7-9-29(19,28)35)15-10-21(31)36-13-15/h10,14,16-20,22-26,30,32-35H,4-9,11-13H2,1-3H3/t14-,16-,17+,18-,19-,20-,22-,23+,24-,25-,26+,27+,28-,29+/m1/s1