EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@@H]1[C@@H]2[C@@H]([C@@]3([C@@H]([C@@]1(C)CCC4=CC(=O)OC4)CCC=C3C(=O)O2)C)O
InChI: InChI=1S/C20H26O5/c1-11-16-17(22)20(3)13(18(23)25-16)5-4-6-14(20)19(11,2)8-7-12-9-15(21)24-10-12/h5,9,11,14,16-17,22H,4,6-8,10H2,1-3H3/t11-,14-,16-,17+,19+,20+/m1/s1
SMILES: CCOC(=O)C1=C(NC2=C([C@H]1C3=CC=C(C=C3)C)C(=O)[C@H]([C@H](C2)C)C(=O)OC)C
InChI: InChI=1S/C23H27NO5/c1-6-29-23(27)18-14(4)24-16-11-13(3)17(22(26)28-5)21(25)20(16)19(18)15-9-7-12(2)8-10-15/h7-10,13,17,19,24H,6,11H2,1-5H3/t13-,17-,19-/m0/s1
SMILES: CC1=C[N+](=CC=C1)[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-]
InChI: InChI=1S/C17H24N2O8/c1-9-4-3-5-19(7-9)17(16(25)26)6-11(22)13(18-10(2)21)15(27-17)14(24)12(23)8-20/h3-5,7,11-15,20,22-24H,6,8H2,1-2H3,(H-,18,21,25,26)/t11-,12+,13+,14+,15+,17+/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@@H]2C[C@@H]([C@H]([C@@H]2F)O)CO
InChI: InChI=1S/C11H15FN2O4/c1-5-3-14(11(18)13-10(5)17)7-2-6(4-15)9(16)8(7)12/h3,6-9,15-16H,2,4H2,1H3,(H,13,17,18)/t6-,7-,8-,9-/m1/s1
SMILES: C[C@H]1C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)OC(=O)C
InChI: InChI=1S/C12H14O5/c1-5-3-8-10-7(11(14)17-8)4-15-12(9(5)10)16-6(2)13/h4-5,8-10,12H,3H2,1-2H3/t5-,8-,9+,10-,12-/m0/s1
SMILES: COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3[C@H](COC3=O)[C@H](C4=C2C5=CC=CC=C5C=C4)O
InChI: InChI=1S/C25H24O6/c1-28-18-10-14(11-19(29-2)24(18)30-3)20-21-15-7-5-4-6-13(15)8-9-16(21)23(26)17-12-31-25(27)22(17)20/h4-11,17,20,22-23,26H,12H2,1-3H3/t17-,20+,22+,23-/m0/s1
SMILES: CC1(OC[C@@H](O1)[C@H]2[C@]3(C(=C(CO3)CC=C)C4=CC=CC=C4)C(=O)N2C5=CC=C(C=C5)OC)C
InChI: InChI=1S/C27H29NO5/c1-5-9-19-16-32-27(23(19)18-10-7-6-8-11-18)24(22-17-31-26(2,3)33-22)28(25(27)29)20-12-14-21(30-4)15-13-20/h5-8,10-15,22,24H,1,9,16-17H2,2-4H3/t22-,24+,27-/m1/s1
SMILES: C[C@H]1[C@H](OC(=O)N1CC2=C(C=CC(=C2)C(F)(F)F)C3=CN(C=C3)C(C)C)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F
InChI: InChI=1S/C27H23F9N2O2/c1-14(2)37-7-6-16(12-37)22-5-4-19(25(28,29)30)10-18(22)13-38-15(3)23(40-24(38)39)17-8-20(26(31,32)33)11-21(9-17)27(34,35)36/h4-12,14-15,23H,13H2,1-3H3/t15-,23-/m0/s1
SMILES: COC(=O)[C@@]1(CC23CCCN4[C@@H]2[C@@]5(C1(CC3)N(C6=CC=CC=C65)C(=O)OC)CC4)O
InChI: InChI=1S/C23H28N2O5/c1-29-18(26)22(28)14-20-8-5-12-24-13-11-21(17(20)24)15-6-3-4-7-16(15)25(19(27)30-2)23(21,22)10-9-20/h3-4,6-7,17,28H,5,8-14H2,1-2H3/t17-,20?,21+,22+,23?/m0/s1
SMILES: CCC(=O)[C@@H]1[C@H]2CCC(N2CCCN(CCSC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)CC(=O)NCCSC(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8)C[C@@H]1C9=CC(=C(C=C9)Cl)Cl
InChI: InChI=1S/C63H65Cl2N3O2S2/c1-2-59(69)61-55(47-34-36-56(64)57(65)44-47)45-54-35-37-58(61)68(54)40-21-39-67(41-43-72-63(51-28-15-6-16-29-51,52-30-17-7-18-31-52)53-32-19-8-20-33-53)46-60(70)66-38-42-71-62(48-22-9-3-10-23-48,49-24-11-4-12-25-49)50-26-13-5-14-27-50/h3-20,22-34,36,44,54-55,58,61H,2,21,35,37-43,45-46H2,1H3,(H,66,70)/t54?,55-,58-,61+/m1/s1
SMILES: C[C@]12CC[C@@]34C[C@@]35CCC(=O)C([C@@H]5CC[C@H]4[C@@]1(C[C@@H]([C@@H]2C6(CCC(O6)C(C)(C)O)C)O)C)(C)C
InChI: InChI=1S/C30H48O4/c1-24(2)19-8-9-20-27(6)16-18(31)23(28(7)12-11-22(34-28)25(3,4)33)26(27,5)14-15-30(20)17-29(19,30)13-10-21(24)32/h18-20,22-23,31,33H,8-17H2,1-7H3/t18-,19-,20-,22?,23-,26+,27-,28?,29+,30-/m0/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C[C@@H](CN)O)C(=O)O)[C@@H](C)O
InChI: InChI=1S/C17H27N3O5S/c1-7-13-12(8(2)21)16(23)20(13)14(17(24)25)15(7)26-11-4-9(19-6-11)3-10(22)5-18/h7-13,19,21-22H,3-6,18H2,1-2H3,(H,24,25)/t7-,8-,9-,10+,11+,12-,13-/m1/s1
SMILES: COC1=C(C=CC(=C1)CN2C3=C(C=C2C(=O)N4CCCC4)[C@H]5[C@@H](C3)CN([C@@]5(CC6=CC=CC=C6)C(=O)OC)C(=O)C7=CC=CC=C7)O
InChI: InChI=1S/C38H39N3O6/c1-46-33-19-26(15-16-32(33)42)23-40-30-20-28-24-41(35(43)27-13-7-4-8-14-27)38(37(45)47-2,22-25-11-5-3-6-12-25)34(28)29(30)21-31(40)36(44)39-17-9-10-18-39/h3-8,11-16,19,21,28,34,42H,9-10,17-18,20,22-24H2,1-2H3/t28-,34+,38+/m0/s1
SMILES: CC(C)C[C@@H]1[C@@H]2[C@H]([C@H](N1)C3=CC=C(C=C3)C(=N)N)C(=O)N(C2=O)CC4=CC=CC=C4
InChI: InChI=1S/C24H28N4O2/c1-14(2)12-18-19-20(21(27-18)16-8-10-17(11-9-16)22(25)26)24(30)28(23(19)29)13-15-6-4-3-5-7-15/h3-11,14,18-21,27H,12-13H2,1-2H3,(H3,25,26)/t18-,19-,20-,21-/m1/s1
SMILES: C[N+]1(CCC(=CC1)C(=O)N)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OCF)/C4=NSC(=N4)N)SC2)C(=O)O
InChI: InChI=1S/C20H23FN8O6S2/c1-29(4-2-9(3-5-29)14(22)30)6-10-7-36-18-12(17(32)28(18)13(10)19(33)34)24-16(31)11(26-35-8-21)15-25-20(23)37-27-15/h2,12,18H,3-8H2,1H3,(H5-,22,23,24,25,27,30,31,33,34)/p+1/b26-11-/t12-,18-,29?/m1/s1
SMILES: CC(=O)O[C@H]1[C@@H]([C@H]([C@H]([C@H]([C@@H]1OC(=O)C)N=[N+]=[N-])O)O)N=[N+]=[N-]
InChI: InChI=1S/C10H14N6O6/c1-3(17)21-9-5(13-15-11)7(19)8(20)6(14-16-12)10(9)22-4(2)18/h5-10,19-20H,1-2H3/t5-,6-,7-,8+,9+,10+/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(=C4)CNC(=O)NC56CC7CC(C5)CC(C7)C6)CN8CCC[C@H]8CN9CCCC9
InChI: InChI=1S/C46H60N4O4/c1-31-42(29-50-19-5-8-41(50)28-49-17-2-3-18-49)53-44(54-43(31)38-11-9-32(30-51)10-12-38)39-15-13-37(14-16-39)40-7-4-6-33(23-40)27-47-45(52)48-46-24-34-20-35(25-46)22-36(21-34)26-46/h4,6-7,9-16,23,31,34-36,41-44,51H,2-3,5,8,17-22,24-30H2,1H3,(H2,47,48,52)/t31-,34?,35?,36?,41+,42+,43+,44+,46?/m1/s1
SMILES: CCCCOC1=CC=CC=C1[C@@H]2[C@H](C(=C)NC3=NN=NN23)C(=O)N
InChI: InChI=1S/C16H20N6O2/c1-3-4-9-24-12-8-6-5-7-11(12)14-13(15(17)23)10(2)18-16-19-20-21-22(14)16/h5-8,13-14H,2-4,9H2,1H3,(H2,17,23)(H,18,19,21)/t13-,14+/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)OC(=O)/C=C/C4=CC=C(C=C4)O)COC(=O)/C=C/C5=CC=C(C=C5)O)OC(=O)C)O)O
InChI: InChI=1S/C44H46O20/c1-24(45)57-21-33-38(53)40(55)41(60-25(2)46)43(61-33)64-44(23-59-36(51)17-9-26-4-12-29(47)13-5-26)42(62-37(52)19-10-27-6-14-30(48)15-7-27)39(54)34(63-44)22-58-35(50)18-11-28-8-16-31(49)32(20-28)56-3/h4-20,33-34,38-43,47-49,53-55H,21-23H2,1-3H3/b17-9+,18-11+,19-10+/t33-,34-,38-,39-,40+,41-,42+,43-,44+/m1/s1
SMILES: C1CCC(CC1)C(=O)N=C2N([C@@H]3CS(=O)(=O)C[C@H]3S2)CC4=CC=CC=C4
InChI: InChI=1S/C19H24N2O3S2/c22-18(15-9-5-2-6-10-15)20-19-21(11-14-7-3-1-4-8-14)16-12-26(23,24)13-17(16)25-19/h1,3-4,7-8,15-17H,2,5-6,9-13H2/t16-,17-/m1/s1
SMILES: C[C@H]1[C@H](OC(O[C@H]1/C(=C/CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)/C)C4=CC=C(C=C4)OC)CC(=O)/C(=C/I)/C
InChI: InChI=1S/C37H45IO5Si/c1-26(22-23-41-44(37(4,5)6,31-14-10-8-11-15-31)32-16-12-9-13-17-32)35-28(3)34(24-33(39)27(2)25-38)42-36(43-35)29-18-20-30(40-7)21-19-29/h8-22,25,28,34-36H,23-24H2,1-7H3/b26-22+,27-25+/t28-,34+,35-,36?/m0/s1
SMILES: C#CCN1[C@@H]([C@@H](C1=O)N2[C@H](COC2=O)C3=CC=CC=C3)C4=CC(=O)C=CC4=O
InChI: InChI=1S/C21H16N2O5/c1-2-10-22-18(15-11-14(24)8-9-17(15)25)19(20(22)26)23-16(12-28-21(23)27)13-6-4-3-5-7-13/h1,3-9,11,16,18-19H,10,12H2/t16-,18-,19+/m1/s1
SMILES: C[C@]12CCCC(=O)[C@@H]1CC[C@@H]2[C@@H](CCCC(C)(C)O)CC[C@@H]3C(OC(O3)C4=CC=C(C=C4)OC)(C)C
InChI: InChI=1S/C31H48O5/c1-29(2,33)19-7-9-21(24-16-17-25-26(32)10-8-20-31(24,25)5)13-18-27-30(3,4)36-28(35-27)22-11-14-23(34-6)15-12-22/h11-12,14-15,21,24-25,27-28,33H,7-10,13,16-20H2,1-6H3/t21-,24+,25-,27+,28?,31+/m0/s1
SMILES: C[C@H](CC(C)(C)SC[C@H]1[C@H]2CC[C@@](C1=O)(C2(C)C)C)O
InChI: InChI=1S/C17H30O2S/c1-11(18)9-15(2,3)20-10-12-13-7-8-17(6,14(12)19)16(13,4)5/h11-13,18H,7-10H2,1-6H3/t11-,12+,13-,17+/m1/s1
SMILES: C[C@H](CC[C@H]([C@@H](C)[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)OC(=O)C)OC(=O)C)COC(=O)C
InChI: InChI=1S/C35H54O8/c1-20(19-40-22(3)36)9-12-31(42-24(5)38)21(2)33-32(43-25(6)39)18-30-28-11-10-26-17-27(41-23(4)37)13-15-34(26,7)29(28)14-16-35(30,33)8/h10,20-21,27-33H,9,11-19H2,1-8H3/t20-,21-,27+,28-,29+,30+,31-,32+,33+,34+,35+/m1/s1
SMILES: C1COC2=C(O1)C=CC(=C2)C[C@@H]3[C@@H]([C@H]([C@H](N(C(=O)N3CC4=CC=C(C=C4)CO)CC5=CC=C(C=C5)CO)CC6=CC7=C(C=C6)OCCO7)O)O
InChI: InChI=1S/C39H42N2O9/c42-23-27-5-1-25(2-6-27)21-40-31(17-29-9-11-33-35(19-29)49-15-13-47-33)37(44)38(45)32(18-30-10-12-34-36(20-30)50-16-14-48-34)41(39(40)46)22-26-3-7-28(24-43)8-4-26/h1-12,19-20,31-32,37-38,42-45H,13-18,21-24H2/t31-,32-,37+,38+/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@H]1C)NC(=O)COC2=CC(=C(C=C2)Cl)C
InChI: InChI=1S/C17H24ClNO2/c1-11-5-4-6-16(13(11)3)19-17(20)10-21-14-7-8-15(18)12(2)9-14/h7-9,11,13,16H,4-6,10H2,1-3H3,(H,19,20)/t11-,13-,16+/m0/s1
SMILES: CC1(CC(=O)N[C@]23N1C(=C([C@H]2C4=CC=CC=C4C3)C(=O)OC)C(=O)OC)C
InChI: InChI=1S/C20H22N2O5/c1-19(2)10-13(23)21-20-9-11-7-5-6-8-12(11)15(20)14(17(24)26-3)16(22(19)20)18(25)27-4/h5-8,15H,9-10H2,1-4H3,(H,21,23)/t15-,20-/m1/s1
SMILES: C[C@@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4([C@@H]3CC[C@@]45OCCS5)C
InChI: InChI=1S/C21H32O2S/c1-19-8-5-15(22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)23-11-12-24-21/h14,16-18H,3-13H2,1-2H3/t14-,16+,17-,18+,19+,20+,21-/m0/s1
SMILES: C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@]3([C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)CO)O)O
InChI: InChI=1S/C17H28N2O18P2/c20-3-7-10(23)12(25)14(27)17(5-21,36-7)6-34-39(31,32)37-38(29,30)33-4-8-11(24)13(26)15(35-8)19-2-1-9(22)18-16(19)28/h1-2,7-8,10-15,20-21,23-27H,3-6H2,(H,29,30)(H,31,32)(H,18,22,28)/t7-,8-,10+,11-,12+,13-,14-,15-,17+/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)CNC(=O)C)CSC4=NN=CN4C
InChI: InChI=1S/C25H30N4O4S/c1-16-22(14-34-25-28-27-15-29(25)3)32-24(21-10-4-18(5-11-21)12-26-17(2)31)33-23(16)20-8-6-19(13-30)7-9-20/h4-11,15-16,22-24,30H,12-14H2,1-3H3,(H,26,31)/t16-,22+,23+,24+/m1/s1
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@]2([C@H]([C@@H]([C@H](O2)CCl)O)O)CO)O)O)O)Cl
InChI: InChI=1S/C12H20Cl2O9/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,15-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12-/m1/s1
SMILES: CCOC1=CC=C(C=C1)NC(=O)[C@@H]2[C@H](C3C4=CC=CC=C4C2C5=CC=CC=C35)C(=O)O
InChI: InChI=1S/C26H23NO4/c1-2-31-16-13-11-15(12-14-16)27-25(28)23-21-17-7-3-5-9-19(17)22(24(23)26(29)30)20-10-6-4-8-18(20)21/h3-14,21-24H,2H2,1H3,(H,27,28)(H,29,30)/t21?,22?,23-,24-/m0/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=CC(=CC=C6)C(=O)OC)C)C)O)O)O
InChI: InChI=1S/C33H46O8/c1-18-26(34)27(35)28(36)30(40-18)41-22-10-13-31(2)21(17-22)8-9-25-24(31)11-14-32(3)23(12-15-33(25,32)38)19-6-5-7-20(16-19)29(37)39-4/h5-7,16-18,22-28,30,34-36,38H,8-15H2,1-4H3/t18-,22-,23+,24-,25+,26-,27+,28+,30-,31-,32+,33-/m0/s1
SMILES: C1[C@H]2[C@@H]3[C@H]([C@@H]4C5=CC=CC=C5C=C[NH+]4[C@H]3C(=O)C6=CC=CC=C6)C(=O)[C@@H](O1)O2
InChI: InChI=1S/C23H19NO4/c25-21(14-7-2-1-3-8-14)20-17-16-12-27-23(28-16)22(26)18(17)19-15-9-5-4-6-13(15)10-11-24(19)20/h1-11,16-20,23H,12H2/p+1/t16-,17+,18+,19-,20+,23-/m0/s1
SMILES: CC1=CC(=O)C2=C(C1=O)[C@H](C3=CC[C@H]4[C@@H]([C@@H]3C2)C(=O)N(C4=O)CCCCCC(=O)O)C5=CC(=CC=C5)O
InChI: InChI=1S/C29H29NO7/c1-15-12-22(32)21-14-20-18(24(26(21)27(15)35)16-6-5-7-17(31)13-16)9-10-19-25(20)29(37)30(28(19)36)11-4-2-3-8-23(33)34/h5-7,9,12-13,19-20,24-25,31H,2-4,8,10-11,14H2,1H3,(H,33,34)/t19-,20+,24-,25-/m0/s1
SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O.C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C21H28O5.C19H20FNO3/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19;20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3;1-6,9,14,17,21H,7-8,10-12H2/t14-,15-,16-,18+,19-,20-,21-;14-,17-/m00/s1
SMILES: COC1=CC=C(C=C1)CN2[C@H]3CS(=O)(=O)C[C@H]3SC2=NC(=O)C4CC4
InChI: InChI=1S/C17H20N2O4S2/c1-23-13-6-2-11(3-7-13)8-19-14-9-25(21,22)10-15(14)24-17(19)18-16(20)12-4-5-12/h2-3,6-7,12,14-15H,4-5,8-10H2,1H3/t14-,15+/m0/s1
SMILES: COC1=C(C(=CC=C1)OC)OCC[NH2+]C[C@H]2[C@@H](SC3=CC=CC=C3C2=O)C4=CC=CC=C4
InChI: InChI=1S/C26H27NO4S/c1-29-21-12-8-13-22(30-2)25(21)31-16-15-27-17-20-24(28)19-11-6-7-14-23(19)32-26(20)18-9-4-3-5-10-18/h3-14,20,26-27H,15-17H2,1-2H3/p+1/t20-,26+/m1/s1
SMILES: C[C@@H](C(=O)OCC(=O)NC1=CC2=CC=CC=C2C=C1)N3C(=O)[C@@H]4CCCC[C@H]4C3=O
InChI: InChI=1S/C23H24N2O5/c1-14(25-21(27)18-8-4-5-9-19(18)22(25)28)23(29)30-13-20(26)24-17-11-10-15-6-2-3-7-16(15)12-17/h2-3,6-7,10-12,14,18-19H,4-5,8-9,13H2,1H3,(H,24,26)/t14-,18+,19+/m0/s1
SMILES: COC1=CC(=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)NC6=C(C=C(C=N6)C(F)(F)F)Cl)C7=CC=C(C=C7)Cl)C(=O)N(C4=O)C8=CC=C(C=C8)C9=NC1=CC=CC=C1O9)O
InChI: InChI=1S/C46H32Cl2F3N5O7/c1-62-27-14-15-29(35(57)19-27)38-28-16-17-30-37(43(60)55(41(30)58)26-12-6-22(7-13-26)40-53-34-4-2-3-5-36(34)63-40)31(28)20-32-42(59)56(44(61)45(32,38)23-8-10-25(47)11-9-23)54-39-33(48)18-24(21-52-39)46(49,50)51/h2-16,18-19,21,30-32,37-38,57H,17,20H2,1H3,(H,52,54)/t30-,31+,32-,37-,38+,45+/m0/s1
SMILES: C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)N3CC[C@H]4CCCC[C@H]4C3
InChI: InChI=1S/C22H32N2O3S/c25-22(23-16-13-18-7-3-4-8-20(18)17-23)19-9-11-21(12-10-19)28(26,27)24-14-5-1-2-6-15-24/h9-12,18,20H,1-8,13-17H2/t18-,20+/m1/s1
SMILES: CCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCC
InChI: InChI=1S/C17H33O19P3/c1-3-5-10(18)31-7-9(33-11(19)6-4-2)8-32-39(29,30)36-17-13(21)15(34-37(23,24)25)12(20)16(14(17)22)35-38(26,27)28/h9,12-17,20-22H,3-8H2,1-2H3,(H,29,30)(H2,23,24,25)(H2,26,27,28)/t9-,12?,13-,14-,15-,16+,17?/m1/s1
SMILES: C1CC[C@H]2[C@@H](C1)[NH2+][C@@H](C(=O)N2)CC(=O)NCC3=CC=CC=C3
InChI: InChI=1S/C17H23N3O2/c21-16(18-11-12-6-2-1-3-7-12)10-15-17(22)20-14-9-5-4-8-13(14)19-15/h1-3,6-7,13-15,19H,4-5,8-11H2,(H,18,21)(H,20,22)/p+1/t13-,14+,15-/m1/s1
SMILES: CO[C@@H]1C[C@@H]([C@H]([C@@H](CO1)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C28H32O5/c1-29-27-17-25(30-18-22-11-5-2-6-12-22)28(33-20-24-15-9-4-10-16-24)26(21-32-27)31-19-23-13-7-3-8-14-23/h2-16,25-28H,17-21H2,1H3/t25-,26+,27-,28+/m0/s1
SMILES: CC(C)[C@@H](C(=O)N[C@@H]1[C@H](C(=O)NC2=C1C=C(C=C2)O)OC(=O)CC3=CC=CC=C3)NC(=O)CC4=CC=CC=C4
InChI: InChI=1S/C30H31N3O6/c1-18(2)26(32-24(35)15-19-9-5-3-6-10-19)29(37)33-27-22-17-21(34)13-14-23(22)31-30(38)28(27)39-25(36)16-20-11-7-4-8-12-20/h3-14,17-18,26-28,34H,15-16H2,1-2H3,(H,31,38)(H,32,35)(H,33,37)/t26-,27-,28+/m0/s1
SMILES: C[C@]12C[C@H]([C@@H](C(=O)N1CC3=CC=C(C=C3)F)C(=O)[O-])C4=CC=CC=C4O2
InChI: InChI=1S/C20H18FNO4/c1-20-10-15(14-4-2-3-5-16(14)26-20)17(19(24)25)18(23)22(20)11-12-6-8-13(21)9-7-12/h2-9,15,17H,10-11H2,1H3,(H,24,25)/p-1/t15-,17-,20-/m0/s1
SMILES: CC(=O)ON(C1=CC(=O)NC(=O)N1[C@H]2[C@H]3[C@@H]([C@H](O2)COCOC)OC(O3)(C)C)C(C)(C)C
InChI: InChI=1S/C20H31N3O9/c1-11(24)32-23(19(2,3)4)14-8-13(25)21-18(26)22(14)17-16-15(30-20(5,6)31-16)12(29-17)9-28-10-27-7/h8,12,15-17H,9-10H2,1-7H3,(H,21,25,26)/t12-,15-,16-,17-/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)COC(=O)C2=CC3=C(S2)C4=C(CC3)C=C(C=C4)OC
InChI: InChI=1S/C24H29NO4S/c1-14-5-4-6-20(15(14)2)25-22(26)13-29-24(27)21-12-17-8-7-16-11-18(28-3)9-10-19(16)23(17)30-21/h9-12,14-15,20H,4-8,13H2,1-3H3,(H,25,26)/t14-,15-,20-/m1/s1
SMILES: C[C@]1([C@]2([C@@]1([C@@]3([NH+]=C2N)OCCS3)C#N)C#N)C4=CC=C(C=C4)Br
InChI: InChI=1S/C16H13BrN4OS/c1-13(10-2-4-11(17)5-3-10)14(8-18)12(20)21-16(15(13,14)9-19)22-6-7-23-16/h2-5H,6-7H2,1H3,(H2,20,21)/p+1/t13-,14+,15-,16-/m1/s1
SMILES: CC1=CC(=O)C2[C@@]1([C@@H]3[C@@H]([C@H](CC2=C)OC(=O)C(=C)C)C(=C)C(=O)O3)O
InChI: InChI=1S/C19H20O6/c1-8(2)17(21)24-13-6-9(3)15-12(20)7-10(4)19(15,23)16-14(13)11(5)18(22)25-16/h7,13-16,23H,1,3,5-6H2,2,4H3/t13-,14+,15?,16-,19-/m0/s1
SMILES: C=C[C@@H]1[C@@H]2CCNC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI: InChI=1S/C16H23NO8/c1-2-7-8-3-4-17-14(22)9(8)6-23-15(7)25-16-13(21)12(20)11(19)10(5-18)24-16/h2,6-8,10-13,15-16,18-21H,1,3-5H2,(H,17,22)/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1
SMILES: C1=CC=C(C=C1)[C@@H]2[C@@H](OC(=O)[C@@H]3N2[C@H]([C@]4([C@H]3C(=O)NC5=NC6=CC=CC=C6S5)C7=C(C=CC(=C7)C#CCCO)N(C4=O)C(=O)OCC8=CC=C(C=C8)[N+](=O)[O-])C9=CC=CC=C9OCCO)C1=CC=CC=C1
InChI: InChI=1S/C54H43N5O11S/c60-28-12-11-13-33-24-27-41-39(31-33)54(51(64)57(41)53(65)69-32-34-22-25-37(26-23-34)59(66)67)44(49(62)56-52-55-40-19-8-10-21-43(40)71-52)46-50(63)70-47(36-16-5-2-6-17-36)45(35-14-3-1-4-15-35)58(46)48(54)38-18-7-9-20-42(38)68-30-29-61/h1-10,14-27,31,44-48,60-61H,12,28-30,32H2,(H,55,56,62)/t44-,45-,46-,47+,48+,54-/m1/s1
SMILES: CC[C@H](C)N1C(=O)[C@@H]2[C@@H]([NH2+][C@@]3([C@@H]2C1=O)C4=C(C=CC(=C4)Cl)NC3=O)CC(C)C
InChI: InChI=1S/C21H26ClN3O3/c1-5-11(4)25-18(26)16-15(8-10(2)3)24-21(17(16)19(25)27)13-9-12(22)6-7-14(13)23-20(21)28/h6-7,9-11,15-17,24H,5,8H2,1-4H3,(H,23,28)/p+1/t11-,15-,16+,17-,21+/m0/s1
SMILES: COC1=CC(=CC(=C1O)OC)[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)O
InChI: InChI=1S/C23H21BrCl2N2O8/c1-35-13-5-9(6-14(36-2)17(13)29)16-10-3-4-11-15(19(31)28(34)18(11)30)12(10)7-22(25)20(32)27(8-24)21(33)23(16,22)26/h3,5-6,11-12,15-16,29,34H,4,7-8H2,1-2H3/t11-,12+,15-,16-,22+,23-/m0/s1
SMILES: C[C@]12CCCC([C@@H]1CC[C@H]([C@@H]2COCC3=CC=CC=C3)O)(C)C
InChI: InChI=1S/C21H32O2/c1-20(2)12-7-13-21(3)17(18(22)10-11-19(20)21)15-23-14-16-8-5-4-6-9-16/h4-6,8-9,17-19,22H,7,10-15H2,1-3H3/t17-,18+,19-,21+/m0/s1
SMILES: C[C@H]1[C@@H](O[C@@H]([C@H]1O)N2C=NC3=C2C=C(NC3=O)N)CO
InChI: InChI=1S/C12H16N4O4/c1-5-7(3-17)20-12(10(5)18)16-4-14-9-6(16)2-8(13)15-11(9)19/h2,4-5,7,10,12,17-18H,3H2,1H3,(H3,13,15,19)/t5-,7-,10-,12-/m0/s1
SMILES: C1CC1C2(O[C@H]3[C@H]4C[C@]5([C@@H]([C@H]3O2)ON([C@H]5C(=O)O4)CC6=CC=C(C=C6)C=CCC7=CC=CC=C7O)C(=O)NCCC(=O)NCCO)C8CC8
InChI: InChI=1S/C37H43N3O9/c41-19-18-38-29(43)16-17-39-35(45)36-20-28-30-31(48-37(47-30,25-12-13-25)26-14-15-26)33(36)49-40(32(36)34(44)46-28)21-23-10-8-22(9-11-23)4-3-6-24-5-1-2-7-27(24)42/h1-5,7-11,25-26,28,30-33,41-42H,6,12-21H2,(H,38,43)(H,39,45)/t28-,30+,31+,32+,33-,36+/m1/s1
SMILES: C1C[C@H]2C[C@H]1C[C@H]2NC(=O)CN(C3=CC(=C(C=C3)Cl)Cl)S(=O)(=O)C4=CC=CC=C4
InChI: InChI=1S/C21H22Cl2N2O3S/c22-18-9-8-16(12-19(18)23)25(29(27,28)17-4-2-1-3-5-17)13-21(26)24-20-11-14-6-7-15(20)10-14/h1-5,8-9,12,14-15,20H,6-7,10-11,13H2,(H,24,26)/t14-,15-,20+/m0/s1
SMILES: CC1=CC=C(S1)[C@@H]2[C@@H]3CN(CC=C3C(=C(C2(C#N)C#N)N)C#N)C
InChI: InChI=1S/C18H17N5S/c1-11-3-4-15(24-11)16-14-8-23(2)6-5-12(14)13(7-19)17(22)18(16,9-20)10-21/h3-5,14,16H,6,8,22H2,1-2H3/t14-,16+/m1/s1
SMILES: C1CC1C(=O)N=C2N([C@@H]3CS(=O)(=O)C[C@@H]3S2)C4=CC5=C(C=C4)OCCO5
InChI: InChI=1S/C17H18N2O5S2/c20-16(10-1-2-10)18-17-19(12-8-26(21,22)9-15(12)25-17)11-3-4-13-14(7-11)24-6-5-23-13/h3-4,7,10,12,15H,1-2,5-6,8-9H2/t12-,15+/m1/s1
SMILES: CC1=CC[C@@H]2[C@H]1[C@@H]3[C@@H]([C@@H](C[C@@]2(C)O)OC(=O)/C(=C/CO)/COC(=O)/C(=C/CO)/C)C(=C)C(=O)O3
InChI: InChI=1S/C25H32O9/c1-13-5-6-17-19(13)21-20(15(3)23(29)34-21)18(11-25(17,4)31)33-24(30)16(8-10-27)12-32-22(28)14(2)7-9-26/h5,7-8,17-21,26-27,31H,3,6,9-12H2,1-2,4H3/b14-7+,16-8+/t17-,18-,19+,20-,21-,25-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)[C@@H]2CC3=C(C=CC(=C3)Cl)OC2
InChI: InChI=1S/C19H24ClNO4/c1-12-4-2-3-5-16(12)21-18(22)11-25-19(23)14-8-13-9-15(20)6-7-17(13)24-10-14/h6-7,9,12,14,16H,2-5,8,10-11H2,1H3,(H,21,22)/t12-,14+,16-/m0/s1
SMILES: CC(=O)O[C@@H]1CO[C@@H]([C@H]2[C@H]1O[C@@]([C@](O2)(C)OC)(C)OC)OCC=C
InChI: InChI=1S/C16H26O8/c1-7-8-20-14-13-12(11(9-21-14)22-10(2)17)23-15(3,18-5)16(4,19-6)24-13/h7,11-14H,1,8-9H2,2-6H3/t11-,12+,13-,14+,15-,16-/m1/s1
SMILES: CCOC1=CC=C(C=C1)NC(=O)[C@@H]2CC=CC[C@H]2C(=O)OC(CCl)CCl
InChI: InChI=1S/C19H23Cl2NO4/c1-2-25-14-9-7-13(8-10-14)22-18(23)16-5-3-4-6-17(16)19(24)26-15(11-20)12-21/h3-4,7-10,15-17H,2,5-6,11-12H2,1H3,(H,22,23)/t16-,17-/m1/s1
SMILES: CCCCCOC1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H](N(O[C@@H]3C2=O)C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C28H28N2O4/c1-2-3-10-19-33-23-17-15-21(16-18-23)29-27(31)24-25(20-11-6-4-7-12-20)30(34-26(24)28(29)32)22-13-8-5-9-14-22/h4-9,11-18,24-26H,2-3,10,19H2,1H3/t24-,25-,26-/m0/s1
SMILES: CN(CC(=O)NC1CC1)C(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C16H21N3O4/c1-18(8-13(20)17-10-6-7-10)14(21)9-19-15(22)11-4-2-3-5-12(11)16(19)23/h2-3,10-12H,4-9H2,1H3,(H,17,20)/t11-,12-/m0/s1
SMILES: CCCC1(CCC1)C(C2=CC=CC(=C2)[C@H]3[C@@H](CC(=O)[C@@H]3CCCCCCC(=O)O)O)O
InChI: InChI=1S/C26H38O5/c1-2-13-26(14-8-15-26)25(31)19-10-7-9-18(16-19)24-20(21(27)17-22(24)28)11-5-3-4-6-12-23(29)30/h7,9-10,16,20,22,24-25,28,31H,2-6,8,11-15,17H2,1H3,(H,29,30)/t20-,22+,24+,25?/m0/s1
SMILES: C([C@@H]1[C@@H]2[C@@H]([C@@H]3[C@H](O2)OC(O1)(O3)C(Cl)Cl)O)O
InChI: InChI=1S/C8H10Cl2O6/c9-7(10)8-14-2(1-11)4-3(12)5(15-8)6(13-4)16-8/h2-7,11-12H,1H2/t2-,3+,4-,5-,6-,8?/m1/s1
SMILES: CCOC(=O)[C@@H]1[C@H](C[C@@H](N1C(=O)OC(C)(C)C)CC[C@@H](C(=O)OC)NC(=O)OCC2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C31H40N2O8/c1-6-39-28(35)26-24(22-15-11-8-12-16-22)19-23(33(26)30(37)41-31(2,3)4)17-18-25(27(34)38-5)32-29(36)40-20-21-13-9-7-10-14-21/h7-16,23-26H,6,17-20H2,1-5H3,(H,32,36)/t23-,24+,25-,26-/m0/s1
SMILES: C[C@]1([C@@](OC2[C@@H]3[C@@H](N3CC4=CC=CC=C4)C(=O)CC2O1)(C)OC)OC
InChI: InChI=1S/C19H25NO5/c1-18(22-3)19(2,23-4)25-17-14(24-18)10-13(21)15-16(17)20(15)11-12-8-6-5-7-9-12/h5-9,14-17H,10-11H2,1-4H3/t14?,15-,16-,17?,18-,19-,20?/m0/s1
SMILES: C[C@]12CCC[C@@]([C@@]1(C[C@H]3[C@@H](C2)OC(=O)[C@@H]3CNCCN4CCOCC4)O)(C)OC
InChI: InChI=1S/C22H38N2O5/c1-20-5-4-6-21(2,27-3)22(20,26)13-16-17(19(25)29-18(16)14-20)15-23-7-8-24-9-11-28-12-10-24/h16-18,23,26H,4-15H2,1-3H3/t16-,17-,18-,20-,21-,22+/m1/s1
SMILES: C1=CC=C(C=C1)N2[C@H]([C@@H]3[C@@H](O2)C(=O)N(C3=O)C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=C(C=C5)F
InChI: InChI=1S/C23H16FN3O5/c24-15-8-6-14(7-9-15)20-19-21(32-26(20)17-4-2-1-3-5-17)23(29)25(22(19)28)16-10-12-18(13-11-16)27(30)31/h1-13,19-21H/t19-,20+,21-/m1/s1
SMILES: C1=CN(C(=N1)[N+](=O)[O-])[C@H]2[C@H]([C@@H](C(O2)CO)O)Cl
InChI: InChI=1S/C8H10ClN3O5/c9-5-6(14)4(3-13)17-7(5)11-2-1-10-8(11)12(15)16/h1-2,4-7,13-14H,3H2/t4?,5-,6+,7+/m0/s1
SMILES: C[C@@H](C(=O)N[C@H]1[C@H](OC2=CC=CC=C2NC1=O)C3=CC=CC=C3)NC(=O)C(C4=CC(=CC(=C4)F)F)O
InChI: InChI=1S/C26H23F2N3O5/c1-14(29-26(35)22(32)16-11-17(27)13-18(28)12-16)24(33)31-21-23(15-7-3-2-4-8-15)36-20-10-6-5-9-19(20)30-25(21)34/h2-14,21-23,32H,1H3,(H,29,35)(H,30,34)(H,31,33)/t14-,21-,22?,23+/m0/s1
SMILES: COC1=CC2=C(CC[C@@H]([C@@H]2NC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5)C=C1
InChI: InChI=1S/C31H29NO2/c1-34-26-19-17-23-18-20-27(22-11-5-2-6-12-22)30(28(23)21-26)32-31(33)29(24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-17,19,21,27,29-30H,18,20H2,1H3,(H,32,33)/t27-,30+/m1/s1
SMILES: COC(=O)N(CC1=CC=C(C=C1)F)[C@H]2CC(=NOC3CCCCO3)C4=C[C@@H]([C@H]([C@H]5[C@@H]4[C@@]2(OC6=C5C=C(C=C6)OCC=C)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C44H57FN2O9/c1-4-23-52-33-19-20-38-36(27-33)41-34(13-7-10-22-49)31(12-6-9-21-48)26-35-37(46-56-40-14-8-11-25-53-40)28-39(44(55-38,42(35)41)54-24-5-2)47(43(50)51-3)29-30-15-17-32(45)18-16-30/h4-5,15-20,26-27,31,34,39-42,48-49H,1-2,6-14,21-25,28-29H2,3H3/t31-,34+,39-,40?,41+,42+,44+/m0/s1
SMILES: COC1=CC=C(C=C1)[C@@H]2[C@@H]3CCCC[C@@]3(CC[NH2+]2)O
InChI: InChI=1S/C16H23NO2/c1-19-13-7-5-12(6-8-13)15-14-4-2-3-9-16(14,18)10-11-17-15/h5-8,14-15,17-18H,2-4,9-11H2,1H3/p+1/t14-,15+,16-/m0/s1
SMILES: CCON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OCC=C)CCCCO)CCCCO)OCC=C)N(C)C(=O)OCCCl
InChI: InChI=1S/C36H51ClN2O8/c1-5-19-43-26-14-15-31-29(23-26)33-27(13-9-11-18-41)25(12-8-10-17-40)22-28-30(38-46-7-3)24-32(39(4)35(42)44-21-16-37)36(47-31,34(28)33)45-20-6-2/h5-6,14-15,22-23,25,27,32-34,40-41H,1-2,7-13,16-21,24H2,3-4H3/t25-,27+,32-,33+,34+,36+/m0/s1
SMILES: CN1C2=C(C(=O)N(C1=O)C)S[C@@H]3[C@H]([C@@H]([C@H](O[C@@H]3O2)COC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI: InChI=1S/C32H32N2O7S/c1-33-29(35)28-30(34(2)32(33)36)41-31-27(42-28)26(39-19-22-14-8-4-9-15-22)25(38-18-21-12-6-3-7-13-21)24(40-31)20-37-23-16-10-5-11-17-23/h3-17,24-27,31H,18-20H2,1-2H3/t24-,25-,26+,27-,31-/m1/s1
SMILES: CC1=C(SC(=C1C(=O)OC)N2C(=O)[C@H]3[C@H](N(O[C@H]3C2=O)C4=CC=C(C=C4)Cl)C5=CC=CC=C5)C
InChI: InChI=1S/C25H21ClN2O5S/c1-13-14(2)34-24(18(13)25(31)32-3)27-22(29)19-20(15-7-5-4-6-8-15)28(33-21(19)23(27)30)17-11-9-16(26)10-12-17/h4-12,19-21H,1-3H3/t19-,20+,21+/m0/s1
SMILES: C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)NC3=C(C=CC(=C3)Cl)C
InChI: InChI=1S/C18H22ClN3O3/c1-11-6-7-13(19)9-14(11)20-15(23)10-22-16(24)18(21-17(22)25)8-4-3-5-12(18)2/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,20,23)(H,21,25)/t12-,18+/m1/s1
SMILES: CCCCCCCCCCCCNC(CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)CC(C(=O)[O-])NCCCCCCCCCCCC)O)O)CO)O)O)O)C(=O)[O-].[Na+].[Na+]
InChI: InChI=1S/C44H80N2O17.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-45-30(41(55)56)25-34(48)59-27-32-36(50)38(52)39(53)43(61-32)63-44(29-47)40(54)37(51)33(62-44)28-60-35(49)26-31(42(57)58)46-24-22-20-18-16-14-12-10-8-6-4-2;;/h30-33,36-40,43,45-47,50-54H,3-29H2,1-2H3,(H,55,56)(H,57,58);;/q;2*+1/p-2/t30?,31?,32-,33-,36-,37-,38+,39-,40+,43-,44+;;/m1../s1
SMILES: C1=CC(=CC(=C1)Cl)CCNC(=O)[C@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)[O-])O3
InChI: InChI=1S/C16H16ClNO4/c17-10-3-1-2-9(8-10)6-7-18-15(19)13-11-4-5-12(22-11)14(13)16(20)21/h1-5,8,11-14H,6-7H2,(H,18,19)(H,20,21)/p-1/t11-,12+,13+,14+/m1/s1