EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1=CC(=NN1C2CCC(CC2)N3C[C@@H]([C@H](C3)O)NC(=O)CNC(=O)C4=CC(=CC=C4)C(F)(F)F)C
InChI: InChI=1S/C25H32F3N5O3/c1-15-10-16(2)33(31-15)20-8-6-19(7-9-20)32-13-21(22(34)14-32)30-23(35)12-29-24(36)17-4-3-5-18(11-17)25(26,27)28/h3-5,10-11,19-22,34H,6-9,12-14H2,1-2H3,(H,29,36)(H,30,35)/t19?,20?,21-,22-/m0/s1
SMILES: CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@]([NH2+][C@@H]2C3=CC=CS3)(CC4=CC=CC=C4)C(=O)OC
InChI: InChI=1S/C21H22N2O4S/c1-3-23-18(24)15-16(19(23)25)21(20(26)27-2,12-13-8-5-4-6-9-13)22-17(15)14-10-7-11-28-14/h4-11,15-17,22H,3,12H2,1-2H3/p+1/t15-,16+,17-,21-/m1/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=C(C=CC(=C4)OC(F)(F)F)O)Cl)C5=CC=C(C=C5)F)Cl)[C@@H]6[C@H]1C(=O)N(C6=O)C7=CC=C(C=C7)C(=O)C8=CC=CC=C8
InChI: InChI=1S/C40H26Cl2F4N2O7/c41-38-19-29-26(15-16-27-31(29)35(52)47(34(27)51)23-10-6-21(7-11-23)33(50)20-4-2-1-3-5-20)32(28-18-25(14-17-30(28)49)55-40(44,45)46)39(38,42)37(54)48(36(38)53)24-12-8-22(43)9-13-24/h1-15,17-18,27,29,31-32,49H,16,19H2/t27-,29+,31-,32+,38+,39-/m0/s1
SMILES: C[C@@]12[C@H]3C[C@@H]([C@@H]1C(=O)N(C2=O)C4=CC=CC=C4OC)C=C3
InChI: InChI=1S/C17H17NO3/c1-17-11-8-7-10(9-11)14(17)15(19)18(16(17)20)12-5-3-4-6-13(12)21-2/h3-8,10-11,14H,9H2,1-2H3/t10-,11+,14+,17+/m0/s1
SMILES: C1CCC(CC1)N2C(=O)[C@]3(CC4=CC=CC=C4N5[C@@H]3CCC5)C(=O)NC2=O
InChI: InChI=1S/C21H25N3O3/c25-18-21(19(26)24(20(27)22-18)15-8-2-1-3-9-15)13-14-7-4-5-10-16(14)23-12-6-11-17(21)23/h4-5,7,10,15,17H,1-3,6,8-9,11-13H2,(H,22,25,27)/t17-,21+/m1/s1
SMILES: C1=CC=C(C=C1)[C@H]2[C@@H](C3=CC=CC=C3C(=O)N2C4=CC=CC=C4)O
InChI: InChI=1S/C21H17NO2/c23-20-17-13-7-8-14-18(17)21(24)22(16-11-5-2-6-12-16)19(20)15-9-3-1-4-10-15/h1-14,19-20,23H/t19-,20+/m0/s1
SMILES: C[C@H](C1=CC=CC=C1)N(C)C[C@@H]2CC[C@H]([C@H](O2)OC)NC(=O)OCC3=CC=CC=C3
InChI: InChI=1S/C24H32N2O4/c1-18(20-12-8-5-9-13-20)26(2)16-21-14-15-22(23(28-3)30-21)25-24(27)29-17-19-10-6-4-7-11-19/h4-13,18,21-23H,14-17H2,1-3H3,(H,25,27)/t18-,21+,22-,23+/m1/s1
SMILES: C1[C@H]2C=C[C@@H]1[C@@H]([C@@H]2C(=O)NC3=CC=CC(=C3)C(=O)[O-])C(=O)OCC(C(F)F)(F)F
InChI: InChI=1S/C19H17F4NO5/c20-18(21)19(22,23)8-29-17(28)14-10-5-4-9(6-10)13(14)15(25)24-12-3-1-2-11(7-12)16(26)27/h1-5,7,9-10,13-14,18H,6,8H2,(H,24,25)(H,26,27)/p-1/t9-,10+,13-,14+/m1/s1
SMILES: CC[Si](CC)(CC)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)C[C@H]5[C@@H]4[C@@H]([C@]6(O5)CC[C@H](CN6)C)C)C)C
InChI: InChI=1S/C33H57NO2Si/c1-8-37(9-2,10-3)36-25-14-16-31(6)24(19-25)11-12-26-27(31)15-17-32(7)28(26)20-29-30(32)23(5)33(35-29)18-13-22(4)21-34-33/h11,22-23,25-30,34H,8-10,12-21H2,1-7H3/t22-,23+,25+,26-,27+,28+,29+,30+,31+,32+,33-/m1/s1
SMILES: CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@H](C)Cl.C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4
InChI: InChI=1S/C22H17ClN2.C18H33ClN2O5S/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19;1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h1-17H;9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t;9-,10+,11-,12+,13-,14+,15+,16+,18+/m.0/s1
SMILES: CC1=CC(=CC=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl.CN1C2CC(CC1[C@@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4.Cl.Cl.Br
InChI: InChI=1S/C25H27ClN2.C17H21NO4.BrH.2ClH/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23;1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;;;/h2-13,18,25H,14-17,19H2,1H3;2-6,11-16,19H,7-9H2,1H3;3*1H/t;11?,12-,13?,14?,15-,16-;;;/m.1.../s1
SMILES: CC[Si](CC)(CC)O[C@@]1([C@@H]2CC[C@H]1C3=C(C(=O)O[C@H]23)CO[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C)C=C
InChI: InChI=1S/C34H46O4Si2/c1-8-34(38-39(9-2,10-3)11-4)28-22-23-29(34)31-30(28)27(32(35)37-31)24-36-40(33(5,6)7,25-18-14-12-15-19-25)26-20-16-13-17-21-26/h8,12-21,28-29,31H,1,9-11,22-24H2,2-7H3/t28-,29+,31+,34-/m0/s1
SMILES: C[N@+]1(CCC2=CC(=C(C(=C2[C@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOS(=O)(=O)[O-]
InChI: InChI=1S/C26H37NO10S/c1-27(10-8-12-37-38(28,29)30)11-9-18-16-22(33-4)25(35-6)26(36-7)23(18)19(27)13-17-14-20(31-2)24(34-5)21(15-17)32-3/h14-16,19H,8-13H2,1-7H3/t19-,27-/m1/s1
SMILES: C[C@@H](C1=CC=CC=C1[C@@H](C)O[C@H]2[C@H](C[C@H]3[C@@]([C@@H]2O)(OC(O3)(C)C)C)CO)O
InChI: InChI=1S/C21H32O6/c1-12(23)15-8-6-7-9-16(15)13(2)25-18-14(11-22)10-17-21(5,19(18)24)27-20(3,4)26-17/h6-9,12-14,17-19,22-24H,10-11H2,1-5H3/t12-,13+,14+,17-,18-,19+,21-/m0/s1
SMILES: CC(=O)[C@@H]1C=C[C@@H]1CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C
InChI: InChI=1S/C23H28O2Si/c1-18(24)22-16-15-19(22)17-25-26(23(2,3)4,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-16,19,22H,17H2,1-4H3/t19-,22+/m1/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=O)CSC2=NN=C(N2N)COC3=CC=C(C=C3)C(C)C
InChI: InChI=1S/C22H33N5O2S/c1-14(2)17-8-10-18(11-9-17)29-12-20-25-26-22(27(20)23)30-13-21(28)24-19-7-5-6-15(3)16(19)4/h8-11,14-16,19H,5-7,12-13,23H2,1-4H3,(H,24,28)/t15-,16+,19-/m0/s1
SMILES: C1CC(CNC1)C(=O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)O)O)O
InChI: InChI=1S/C12H21NO7/c14-8-7(20-12(18)10(16)9(8)15)5-19-11(17)6-2-1-3-13-4-6/h6-10,12-16,18H,1-5H2/t6?,7-,8+,9+,10-,12+/m1/s1
SMILES: CC(=C1[C@H]2C=C[C@@H]1[C@@H]([C@@H]2C(=O)NC3=CC=C(C=C3)Cl)C(=O)[O-])C
InChI: InChI=1S/C18H18ClNO3/c1-9(2)14-12-7-8-13(14)16(18(22)23)15(12)17(21)20-11-5-3-10(19)4-6-11/h3-8,12-13,15-16H,1-2H3,(H,20,21)(H,22,23)/p-1/t12-,13+,15-,16+/m1/s1
SMILES: CC(C)C1=CC=C(C=C1)NC(=O)CCCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C21H26N2O3/c1-14(2)15-9-11-16(12-10-15)22-19(24)8-5-13-23-20(25)17-6-3-4-7-18(17)21(23)26/h3-4,9-12,14,17-18H,5-8,13H2,1-2H3,(H,22,24)/t17-,18-/m0/s1
SMILES: CC1=CC=C(C=C1)[Si](C)(C)C[C@@H]2[C@H](CC(=O)O2)[Si](C)(C)C3=CC=C(C=C3)C
InChI: InChI=1S/C23H32O2Si2/c1-17-7-11-19(12-8-17)26(3,4)16-21-22(15-23(24)25-21)27(5,6)20-13-9-18(2)10-14-20/h7-14,21-22H,15-16H2,1-6H3/t21-,22+/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O)O
InChI: InChI=1S/C17H29NO14/c1-6(21)18-11-7(22)2-17(16(29)30,32-15(11)14(28)9(24)4-20)31-5-10(25)13(27)12(26)8(23)3-19/h3,7-15,20,22-28H,2,4-5H2,1H3,(H,18,21)(H,29,30)/t7-,8-,9+,10+,11+,12+,13-,14+,15+,17+/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)C4=CC=CC(=C4)CN)CN(C)CCC5=CC=CC=N5
InChI: InChI=1S/C34H39N3O3/c1-24-32(22-37(2)19-17-31-8-3-4-18-36-31)39-34(40-33(24)28-11-9-25(23-38)10-12-28)29-15-13-27(14-16-29)30-7-5-6-26(20-30)21-35/h3-16,18,20,24,32-34,38H,17,19,21-23,35H2,1-2H3/t24-,32+,33+,34+/m0/s1
SMILES: CC1=C(C=C(C=C1)N2C(=O)[C@H]3[C@H]4CCCN4[C@@H]([C@@H]3C2=O)C(=O)C5=CC=CC=C5)C
InChI: InChI=1S/C24H24N2O3/c1-14-10-11-17(13-15(14)2)26-23(28)19-18-9-6-12-25(18)21(20(19)24(26)29)22(27)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,18-21H,6,9,12H2,1-2H3/t18-,19+,20-,21+/m1/s1
SMILES: C[C@@]12CC[C@@H]3[C@@]([C@@H]1CC[C@@H]4[C@H]2CC(=O)O4)(CO[C@H](O3)C[NH3+])C
InChI: InChI=1S/C17H27NO4/c1-16-6-5-13-17(2,9-20-15(8-18)22-13)12(16)4-3-11-10(16)7-14(19)21-11/h10-13,15H,3-9,18H2,1-2H3/p+1/t10-,11-,12-,13-,15-,16+,17-/m1/s1
SMILES: C1CC1CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC4=C(C=C3)NN=C4N)CC5=CC=CC=C5)O)O)CC6=CC=CC=C6
InChI: InChI=1S/C31H35N5O3/c32-30-24-15-23(13-14-25(24)33-34-30)19-36-27(17-21-9-5-2-6-10-21)29(38)28(37)26(16-20-7-3-1-4-8-20)35(31(36)39)18-22-11-12-22/h1-10,13-15,22,26-29,37-38H,11-12,16-19H2,(H3,32,33,34)/t26-,27-,28+,29+/m1/s1
SMILES: COC1=CC=C(C=C1)N2C(=O)[C@@H]3[C@@H](CCN3C(=O)C4=CC=CO4)N(C2=O)CC5=CC=CC=C5
InChI: InChI=1S/C25H23N3O5/c1-32-19-11-9-18(10-12-19)28-24(30)22-20(13-14-26(22)23(29)21-8-5-15-33-21)27(25(28)31)16-17-6-3-2-4-7-17/h2-12,15,20,22H,13-14,16H2,1H3/t20-,22+/m1/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)C5=CC=C(C=C5)C(=O)C)C6=CC=CC=C6OCCO
InChI: InChI=1S/C33H29NO7/c1-17-15-26(37)25-16-24-21(28(30(25)31(17)38)22-5-3-4-6-27(22)41-14-13-35)11-12-23-29(24)33(40)34(32(23)39)20-9-7-19(8-10-20)18(2)36/h3-11,15,23-24,28-29,35H,12-14,16H2,1-2H3/t23-,24+,28+,29-/m0/s1
SMILES: CC1(O[C@H]2[C@@H](O1)O[C@@H]([C@@]2(C=C)OCC3=CC=CC=C3)[C@@H](CO)O)C
InChI: InChI=1S/C18H24O6/c1-4-18(21-11-12-8-6-5-7-9-12)14(13(20)10-19)22-16-15(18)23-17(2,3)24-16/h4-9,13-16,19-20H,1,10-11H2,2-3H3/t13-,14-,15+,16-,18-/m1/s1
SMILES: CCCCCCCCCCCC(=O)N(CC1=CC=CC2=CC=CC=C21)[C@H]3CC(=NOCC4=CC=CC=C4)C5=C[C@@H]([C@H]([C@H]6[C@@H]5[C@@]3(OC7=C6C=C(C=C7)OC(=O)NC8=C(C=C(C=C8)OC)OC)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C66H83N3O10/c1-5-7-8-9-10-11-12-13-17-33-62(72)69(45-50-30-24-29-48-27-18-19-31-53(48)50)61-44-58(68-77-46-47-25-15-14-16-26-47)55-41-49(28-20-22-38-70)54(32-21-23-39-71)63-56-42-52(35-37-59(56)79-66(61,64(55)63)76-40-6-2)78-65(73)67-57-36-34-51(74-3)43-60(57)75-4/h6,14-16,18-19,24-27,29-31,34-37,41-43,49,54,61,63-64,70-71H,2,5,7-13,17,20-23,28,32-33,38-40,44-46H2,1,3-4H3,(H,67,73)/t49-,54+,61-,63+,64+,66+/m0/s1
SMILES: C[C@@]1(C[C@@H]([C@@]2([C@]3([C@H](CCC(C3=C[C@@H]([C@]2(O1)C)O)(C)C)O)C)O)O)C=C
InChI: InChI=1S/C20H32O5/c1-7-17(4)11-15(23)20(24)18(5)12(10-14(22)19(20,6)25-17)16(2,3)9-8-13(18)21/h7,10,13-15,21-24H,1,8-9,11H2,2-6H3/t13-,14-,15-,17-,18+,19+,20-/m0/s1
SMILES: COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=C(N=C4)CO[C@@H]5[C@@H]([C@H]([C@@H](O[C@@H]5OCCC6=CN(C7=CC=CC=C76)S(=O)(=O)C8=CC=CC=C8)COCCCCCN)OCC9=CC=CC=C9)OCC1=CC=CC=C1
InChI: InChI=1S/C65H68N4O9S/c1-72-56-36-34-54(35-37-56)65(52-26-12-4-13-27-52,53-28-14-5-15-29-53)68-43-55(67-48-68)46-77-63-62(76-45-50-24-10-3-11-25-50)61(75-44-49-22-8-2-9-23-49)60(47-73-40-21-7-20-39-66)78-64(63)74-41-38-51-42-69(59-33-19-18-32-58(51)59)79(70,71)57-30-16-6-17-31-57/h2-6,8-19,22-37,42-43,48,60-64H,7,20-21,38-41,44-47,66H2,1H3/t60-,61-,62+,63+,64-/m0/s1
SMILES: CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC/C=C/C4=CC5=CC=CC=C5N=C4)C)C)N(C(=O)O2)C)C
InChI: InChI=1S/C43H61N3O10/c1-12-33-43(8)37(46(11)41(51)56-43)26(4)34(47)24(2)22-42(7,52-19-15-16-29-21-30-17-13-14-18-31(30)44-23-29)38(27(5)35(48)28(6)39(50)54-33)55-40-36(49)32(45(9)10)20-25(3)53-40/h13-18,21,23-28,32-33,36-38,40,49H,12,19-20,22H2,1-11H3/b16-15+/t24-,25-,26+,27+,28-,32+,33-,36-,37-,38-,40+,42-,43-/m1/s1
SMILES: CSCC[C@@H](C(=O)N1CCCCC1)N2C(=O)[C@@H]3[C@H](C2=O)C4C5=CC=CC=C5C3C6=CC=CC=C46
InChI: InChI=1S/C28H30N2O3S/c1-34-16-13-21(26(31)29-14-7-2-8-15-29)30-27(32)24-22-17-9-3-4-10-18(17)23(25(24)28(30)33)20-12-6-5-11-19(20)22/h3-6,9-12,21-25H,2,7-8,13-16H2,1H3/t21-,22?,23?,24-,25+/m0/s1
SMILES: C1=NC2=C(N=C(N=C2N1[C@@H]3[C@H]([C@@H]([C@@H](S3)CO)O)O)N)N
InChI: InChI=1S/C10H14N6O3S/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H4,11,12,14,15)/t3-,5+,6-,9-/m0/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O.C1=CN(C(=O)N=C1N)C[C@@H](CO)OCP(=O)(O)O
InChI: InChI=1S/C9H13N3O4.C8H14N3O6P/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8;9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15);1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t5-,6+,8+;6-/m00/s1
SMILES: CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)NCCCNCCCCNCCCN)O)O)NC(=O)NCCCNCCCCNCCCN
InChI: InChI=1S/C29H63N9O7/c1-43-27-24(38-28(41)36-20-8-18-34-14-4-2-12-32-16-6-10-30)26(40)25(39)23(45-27)22-44-29(42)37-21-9-19-35-15-5-3-13-33-17-7-11-31/h23-27,32-35,39-40H,2-22,30-31H2,1H3,(H,37,42)(H2,36,38,41)/t23-,24-,25-,26-,27+/m1/s1
SMILES: C[C@@H]1[C@H](N[C@H]([C@@H]1O)COC(C)(C)C)CS(=N[C@H](CO[Si](C)(C)C)C(C)C)(=O)C2=CC=C(C=C2)C
InChI: InChI=1S/C26H48N2O4SSi/c1-18(2)22(16-32-34(8,9)10)28-33(30,21-13-11-19(3)12-14-21)17-24-20(4)25(29)23(27-24)15-31-26(5,6)7/h11-14,18,20,22-25,27,29H,15-17H2,1-10H3/t20-,22-,23+,24-,25-,33?/m1/s1
SMILES: CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2Br)C=NNC(=O)[C@H]3[C@H](CNC3=O)C4=CC=CC=C4)OC
InChI: InChI=1S/C27H24BrN3O5/c1-16-8-10-19(11-9-16)27(34)36-24-21(28)12-17(13-22(24)35-2)14-30-31-26(33)23-20(15-29-25(23)32)18-6-4-3-5-7-18/h3-14,20,23H,15H2,1-2H3,(H,29,32)(H,31,33)/t20-,23+/m1/s1
SMILES: CC(=O)NC1=C(C=CC(=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CCCCSCC3=CC=CC=C3)O[C@@H]4[C@@H]([C@H]([C@H]5[C@H](O4)COC(O5)C6=CC=CC=C6)O)O)O)O)Cl
InChI: InChI=1S/C38H46ClNO11S/c1-22(41)40-27-18-24(15-16-26(27)39)19-46-37-32(44)30(42)34(28(48-37)14-8-9-17-52-21-23-10-4-2-5-11-23)51-38-33(45)31(43)35-29(49-38)20-47-36(50-35)25-12-6-3-7-13-25/h2-7,10-13,15-16,18,28-38,42-45H,8-9,14,17,19-21H2,1H3,(H,40,41)/t28-,29-,30-,31-,32-,33-,34-,35-,36?,37-,38-/m1/s1
SMILES: CC1([C@]2([C@@H]3CCC[C@@H]3[C@@]1(N=N2)C4=CC=CC=C4)C#N)C
InChI: InChI=1S/C17H19N3/c1-15(2)16(11-18)13-9-6-10-14(13)17(15,20-19-16)12-7-4-3-5-8-12/h3-5,7-8,13-14H,6,9-10H2,1-2H3/t13-,14+,16-,17+/m1/s1
SMILES: CC(=O)N[C@H]1[C@H]([C@@H]([C@@H](O[C@@H]1OCCCC2=CC=CC=C2)CO)O)O
InChI: InChI=1S/C17H25NO6/c1-11(20)18-14-16(22)15(21)13(10-19)24-17(14)23-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,13-17,19,21-22H,5,8-10H2,1H3,(H,18,20)/t13-,14-,15+,16+,17-/m0/s1
SMILES: COC1=CC=C(C=C1)N2[C@@H]([C@@H](CCC2=O)C(=O)[O-])C3=CC=CC=C3OC
InChI: InChI=1S/C20H21NO5/c1-25-14-9-7-13(8-10-14)21-18(22)12-11-16(20(23)24)19(21)15-5-3-4-6-17(15)26-2/h3-10,16,19H,11-12H2,1-2H3,(H,23,24)/p-1/t16-,19-/m1/s1
SMILES: C1CC[C@@H]([C@H](C1)C(=O)NCC2=CC=C(C=C2)N3CCCC3=O)C(=O)[O-]
InChI: InChI=1S/C19H24N2O4/c22-17-6-3-11-21(17)14-9-7-13(8-10-14)12-20-18(23)15-4-1-2-5-16(15)19(24)25/h7-10,15-16H,1-6,11-12H2,(H,20,23)(H,24,25)/p-1/t15-,16-/m0/s1
SMILES: C[C@@H]1C=C([C@H]2[C@@H]([C@@H]1CO[C@H]2C3=CC(=C(C=C3)O)OC)C)C
InChI: InChI=1S/C18H24O3/c1-10-7-11(2)17-12(3)14(10)9-21-18(17)13-5-6-15(19)16(8-13)20-4/h5-8,10,12,14,17-19H,9H2,1-4H3/t10-,12-,14-,17+,18+/m1/s1
SMILES: C[C@@H]1CC[C@@H]2[C@H](C1)C3=C(C=CC(=C3)O)O[C@@H]2C4=CC=C(C=C4)O
InChI: InChI=1S/C20H22O3/c1-12-2-8-16-17(10-12)18-11-15(22)7-9-19(18)23-20(16)13-3-5-14(21)6-4-13/h3-7,9,11-12,16-17,20-22H,2,8,10H2,1H3/t12-,16-,17+,20-/m1/s1
SMILES: CCCCCCCCCCCCCCCCS[C@H]1CC(=NOCC2=CC=CC=C2)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OC6=CC=C(C=C6)C7=CC=CC=C7)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C62H83NO6S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-27-43-70-59-46-57(63-67-47-48-28-19-17-20-29-48)55-44-51(32-23-25-40-64)54(33-24-26-41-65)60-56-45-53(38-39-58(56)69-62(59,61(55)60)66-42-4-2)68-52-36-34-50(35-37-52)49-30-21-18-22-31-49/h4,17-22,28-31,34-39,44-45,51,54,59-61,64-65H,2-3,5-16,23-27,32-33,40-43,46-47H2,1H3/t51-,54+,59-,60+,61+,62+/m0/s1
SMILES: CC(=O)[C@@]12C(=O)[C@H]3CCN1[C@H](C3)[C@@H](O2)C4=C5C=C(C=CC5=NC=C4)OC
InChI: InChI=1S/C20H20N2O4/c1-11(23)20-19(24)12-6-8-22(20)17(9-12)18(26-20)14-5-7-21-16-4-3-13(25-2)10-15(14)16/h3-5,7,10,12,17-18H,6,8-9H2,1-2H3/t12-,17+,18-,20+/m0/s1
SMILES: C[C@@H]1[C@@H]([C@]23CCCO[C@H]2OC([C@@H]3CC1=O)(C)C)C(=O)CCC=O
InChI: InChI=1S/C18H26O5/c1-11-13(21)10-14-17(2,3)23-16-18(14,7-5-9-22-16)15(11)12(20)6-4-8-19/h8,11,14-16H,4-7,9-10H2,1-3H3/t11-,14-,15+,16-,18+/m0/s1
SMILES: COC1=CC2=C(C=C1)O[C@H]([C@@H](C2=O)OC(=O)N[C@H]3CCCC4=CC=CC=C34)C5=CC(=C(C=C5)OC)Br
InChI: InChI=1S/C28H26BrNO6/c1-33-18-11-13-23-20(15-18)25(31)27(26(35-23)17-10-12-24(34-2)21(29)14-17)36-28(32)30-22-9-5-7-16-6-3-4-8-19(16)22/h3-4,6,8,10-15,22,26-27H,5,7,9H2,1-2H3,(H,30,32)/t22-,26-,27+/m0/s1
SMILES: C[C@H]([C@@H]1C[C@@H]2CCC3(C[C@@H]2N1CC4=CC=CC=C4)OCCO3)Cl
InChI: InChI=1S/C19H26ClNO2/c1-14(20)17-11-16-7-8-19(22-9-10-23-19)12-18(16)21(17)13-15-5-3-2-4-6-15/h2-6,14,16-18H,7-13H2,1H3/t14-,16+,17+,18+/m1/s1
SMILES: CC(=O)OC1C[C@@H]([C@H](O1)COC2=NC=CC(=N2)O[Si](C)(C)C)OC
InChI: InChI=1S/C15H24N2O6Si/c1-10(18)21-14-8-11(19-2)12(22-14)9-20-15-16-7-6-13(17-15)23-24(3,4)5/h6-7,11-12,14H,8-9H2,1-5H3/t11-,12+,14?/m0/s1
SMILES: CCCCCCCCCCCCOC(=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)OCCN7CC7)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C56H82FN3O9/c1-3-5-6-7-8-9-10-11-12-18-36-66-55(63)60(41-42-23-25-44(57)26-24-42)51-40-49(58-69-52-22-15-19-35-65-52)47-38-43(20-13-16-32-61)46(21-14-17-33-62)53-48-39-45(64-37-31-59-29-30-59)27-28-50(48)68-56(51,54(47)53)67-34-4-2/h4,23-28,38-39,43,46,51-54,61-62H,2-3,5-22,29-37,40-41H2,1H3/t43-,46+,51-,52?,53+,54+,56+/m0/s1
SMILES: C[C@H](CO[C@H]1[C@H]2C[C@H]([C@@H]3[C@@]24C[C@@H]5[C@]3(C(=O)O[C@@H](C5OC(=O)[C@H](C(C)C)N)C4=CO1)C)O)[C@H](C)O
InChI: InChI=1S/C25H37NO8/c1-10(2)17(26)21(29)33-18-14-7-25-13-6-16(28)20(25)24(14,5)23(30)34-19(18)15(25)9-32-22(13)31-8-11(3)12(4)27/h9-14,16-20,22,27-28H,6-8,26H2,1-5H3/t11-,12+,13-,14+,16-,17+,18?,19-,20+,22-,24-,25+/m1/s1
SMILES: CCCC[C@H](C)C[C@@H](/C=C/[C@H]1[C@@H](CC(=C1CCCC/C=C/C(=O)OCC)OC(=O)C)O)O
InChI: InChI=1S/C26H42O6/c1-5-7-12-19(3)17-21(28)15-16-22-23(25(18-24(22)29)32-20(4)27)13-10-8-9-11-14-26(30)31-6-2/h11,14-16,19,21-22,24,28-29H,5-10,12-13,17-18H2,1-4H3/b14-11+,16-15+/t19-,21+,22+,24+/m0/s1
SMILES: C([C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2[C@@H](O[C@@H]([C@H]([C@H]2O)O)O)CO)O)O)O)O
InChI: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8-,9-,10+,11-,12-/m0/s1
SMILES: C[C@@H]1[C@H](N(C(O1)(C)C)C(=O)OCC2=CC=CC=C2)C(=O)N[C@@H](CO)C(=O)OC
InChI: InChI=1S/C19H26N2O7/c1-12-15(16(23)20-14(10-22)17(24)26-4)21(19(2,3)28-12)18(25)27-11-13-8-6-5-7-9-13/h5-9,12,14-15,22H,10-11H2,1-4H3,(H,20,23)/t12-,14+,15+/m1/s1
SMILES: CC(=C1[C@H]2[C@H]3[C@@]2([C@]4([C@@H]3[C@@H]14)CO)CO)C
InChI: InChI=1S/C12H16O2/c1-5(2)6-7-9-10-8(6)12(10,4-14)11(7,9)3-13/h7-10,13-14H,3-4H2,1-2H3/t7-,8+,9-,10-,11-,12-/m1/s1
SMILES: C([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)O)O)O)O)O)C(=O)C3(C(C(C(C(C3(F)F)(F)F)(F)F)(F)F)(F)F)F
InChI: InChI=1S/C20H23F11O11/c21-15(16(22,23)18(26,27)20(30,31)19(28,29)17(15,24)25)7(34)1-4-8(35)11(38)13(6(3-33)40-4)42-14-12(39)10(37)9(36)5(2-32)41-14/h4-6,8-14,32-33,35-39H,1-3H2/t4-,5+,6+,8-,9+,10-,11+,12+,13+,14-/m0/s1
SMILES: C1CN(CC[NH+]1CC(=O)N[C@H]2CS(=O)(=O)C[C@@H]2Cl)C(=O)C3=CC=CC=C3
InChI: InChI=1S/C17H22ClN3O4S/c18-14-11-26(24,25)12-15(14)19-16(22)10-20-6-8-21(9-7-20)17(23)13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H,19,22)/p+1/t14-,15-/m0/s1
SMILES: CC(C)C1=CC=C(C=C1)[C@H]2[C@@H](C(=O)NC(=C2C#N)SCC(=O)NC3=CC=C(C=C3)OC)C(=O)OC
InChI: InChI=1S/C26H27N3O5S/c1-15(2)16-5-7-17(8-6-16)22-20(13-27)25(29-24(31)23(22)26(32)34-4)35-14-21(30)28-18-9-11-19(33-3)12-10-18/h5-12,15,22-23H,14H2,1-4H3,(H,28,30)(H,29,31)/t22-,23+/m1/s1
SMILES: CCC1=CC=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)CC5=C([C@H]4C6=C(C(=CC=C6)F)O)C(=O)C=C(C5=O)Br
InChI: InChI=1S/C30H23BrFNO5/c1-2-14-6-8-15(9-7-14)33-29(37)18-11-10-16-19(25(18)30(33)38)12-20-26(23(34)13-21(31)27(20)35)24(16)17-4-3-5-22(32)28(17)36/h3-10,13,18-19,24-25,36H,2,11-12H2,1H3/t18-,19+,24+,25-/m0/s1
SMILES: CCCCC#CC(C1=CC=CC=C1)OC[C@@H]2[C@H]3[C@@H]([C@@H]4[C@H](O2)OC(O4)(C)C)OC(O3)(C)C
InChI: InChI=1S/C25H34O6/c1-6-7-8-12-15-18(17-13-10-9-11-14-17)26-16-19-20-21(29-24(2,3)28-20)22-23(27-19)31-25(4,5)30-22/h9-11,13-14,18-23H,6-8,16H2,1-5H3/t18?,19-,20+,21+,22-,23-/m1/s1
SMILES: CC(C)(C)N1C(=O)[C@]2(CC3=CC=CC=C3N4[C@@H]2CN(CC4)C5=CC=CC=C5)C(=O)NC1=O
InChI: InChI=1S/C25H28N4O3/c1-24(2,3)29-22(31)25(21(30)26-23(29)32)15-17-9-7-8-12-19(17)28-14-13-27(16-20(25)28)18-10-5-4-6-11-18/h4-12,20H,13-16H2,1-3H3,(H,26,30,32)/t20-,25+/m1/s1
SMILES: COC1=CC=C(C=C1)[C@H]2[C@H]3[C@H](C(=O)N(C3=O)CC(=O)O)SC4=C2SC(=O)N4
InChI: InChI=1S/C17H14N2O6S2/c1-25-8-4-2-7(3-5-8)10-11-13(26-14-12(10)27-17(24)18-14)16(23)19(15(11)22)6-9(20)21/h2-5,10-11,13H,6H2,1H3,(H,18,24)(H,20,21)/t10-,11-,13+/m0/s1
SMILES: CCCCCCCCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COP(=O)(O)OCC[N+](C)(C)C)O)O)O
InChI: InChI=1S/C19H40NO9P/c1-5-6-7-8-9-10-12-26-19-18(23)17(22)16(21)15(29-19)14-28-30(24,25)27-13-11-20(2,3)4/h15-19,21-23H,5-14H2,1-4H3/p+1/t15-,16+,17+,18-,19-/m1/s1
SMILES: C/C/1=C\[C@@H]([C@]2(CCC(=C(C)C)[C@@H]2[C@@H](C[C@]3([C@@H](O3)CC1)C)OC(=O)C4=CN=CC=C4)C)OC(=O)C5=CN=CC=C5
InChI: InChI=1S/C32H38N2O5/c1-20(2)24-12-13-31(4)27(38-30(36)23-9-7-15-34-19-23)16-21(3)10-11-26-32(5,39-26)17-25(28(24)31)37-29(35)22-8-6-14-33-18-22/h6-9,14-16,18-19,25-28H,10-13,17H2,1-5H3/b21-16+/t25-,26+,27+,28-,31-,32+/m1/s1
SMILES: CCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=CC3=C2C(=CN3)CC4=CC=C(C=C4)CC)O)O)O
InChI: InChI=1S/C29H37NO7/c1-3-5-6-10-24(31)35-17-23-26(32)27(33)28(34)29(37-23)36-22-9-7-8-21-25(22)20(16-30-21)15-19-13-11-18(4-2)12-14-19/h7-9,11-14,16,23,26-30,32-34H,3-6,10,15,17H2,1-2H3/t23-,26-,27+,28-,29-/m1/s1
SMILES: C[C@]12CC3=C(C=C1CCC[C@]2(CCC4=CC=CC=C4)O)N(N=C3)C5=CC=C(C=C5)F
InChI: InChI=1S/C26H27FN2O/c1-25-17-20-18-28-29(23-11-9-22(27)10-12-23)24(20)16-21(25)8-5-14-26(25,30)15-13-19-6-3-2-4-7-19/h2-4,6-7,9-12,16,18,30H,5,8,13-15,17H2,1H3/t25-,26+/m0/s1
SMILES: C[C@H]1[C@H]2[C@@H](C(=O)N(C2=O)C)[C@@]3(N1)C4=CC=CC=C4N(C3=O)C
InChI: InChI=1S/C16H17N3O3/c1-8-11-12(14(21)19(3)13(11)20)16(17-8)9-6-4-5-7-10(9)18(2)15(16)22/h4-8,11-12,17H,1-3H3/t8-,11-,12-,16-/m0/s1
SMILES: C[N+]1(CC[C@H](O1)/C=C/C2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OCF)/C4=CSC(=N4)N)SC2)C(=O)O)C
InChI: InChI=1S/C20H23FN6O6S2/c1-27(2)6-5-11(33-27)4-3-10-7-34-18-14(17(29)26(18)15(10)19(30)31)24-16(28)13(25-32-9-21)12-8-35-20(22)23-12/h3-4,8,11,14,18H,5-7,9H2,1-2H3,(H3-,22,23,24,28,30,31)/p+1/b4-3+,25-13-/t11-,14-,18-/m1/s1
SMILES: CS(=O)(=O)OC[C@H]1[C@H](CO[C@@H]1C2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
InChI: InChI=1S/C21H22O8S/c1-30(22,23)29-10-16-15(6-13-2-4-17-19(7-13)27-11-25-17)9-24-21(16)14-3-5-18-20(8-14)28-12-26-18/h2-5,7-8,15-16,21H,6,9-12H2,1H3/t15-,16-,21+/m0/s1
SMILES: CC1=CC(=C(C=C1NC(=O)[C@@H]2[C@@H]3C[C@@H]4[C@@H]2C(=O)O[C@H]4C3)Cl)Br
InChI: InChI=1S/C16H15BrClNO3/c1-6-2-9(17)10(18)5-11(6)19-15(20)13-7-3-8-12(4-7)22-16(21)14(8)13/h2,5,7-8,12-14H,3-4H2,1H3,(H,19,20)/t7-,8+,12+,13-,14+/m1/s1
SMILES: C1CS(=O)(=O)[C@@H]2[C@H]1[C@H]([C@H]2C(=O)OCC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4
InChI: InChI=1S/C22H22O6S/c23-21(27-13-15-7-3-1-4-8-15)18-17-11-12-29(25,26)20(17)19(18)22(24)28-14-16-9-5-2-6-10-16/h1-10,17-20H,11-14H2/t17-,18-,19-,20-/m1/s1
SMILES: CC1=CC2=C(C=C1NC(=O)C(C)C)N[C@]3(C4=CC=CC=C4C(=O)[C@]3(N2)O)O
InChI: InChI=1S/C20H21N3O4/c1-10(2)18(25)21-14-9-16-15(8-11(14)3)23-20(27)17(24)12-6-4-5-7-13(12)19(20,26)22-16/h4-10,22-23,26-27H,1-3H3,(H,21,25)/t19-,20+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=CC(=C2)C#N)CC3=CC=C(C=C3)OC)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C29H31NO11/c1-16(31)36-15-25-26(37-17(2)32)27(38-18(3)33)28(39-19(4)34)29(41-25)40-24-13-21(14-30)6-9-22(24)12-20-7-10-23(35-5)11-8-20/h6-11,13,25-29H,12,15H2,1-5H3/t25-,26-,27+,28-,29-/m1/s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OCC34[C@H]([C@@H](C(CO3)CO4)O[Si](C5=CC=CC=C5)(C6=CC=CC=C6)C(C)(C)C)O
InChI: InChI=1S/C39H48O5Si2/c1-37(2,3)45(31-19-11-7-12-20-31,32-21-13-8-14-22-32)43-29-39-36(40)35(30(27-41-39)28-42-39)44-46(38(4,5)6,33-23-15-9-16-24-33)34-25-17-10-18-26-34/h7-26,30,35-36,40H,27-29H2,1-6H3/t30?,35-,36+,39?/m1/s1
SMILES: COC(=O)CCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)N3C(=O)C4=CC=CC=C4C3=O
InChI: InChI=1S/C27H37NO14/c1-38-17(31)9-3-2-6-10-39-26-18(28-24(36)13-7-4-5-8-14(13)25(28)37)23(20(33)16(12-30)40-26)42-27-22(35)21(34)19(32)15(11-29)41-27/h4-5,7-8,15-16,18-23,26-27,29-30,32-35H,2-3,6,9-12H2,1H3/t15-,16-,18-,19-,20-,21+,22-,23-,26-,27-/m1/s1
SMILES: C[C@@H](C(=O)OCC(=O)NC(C)C)N1C(=O)[C@@H]2CCCC[C@H]2C1=O
InChI: InChI=1S/C16H24N2O5/c1-9(2)17-13(19)8-23-16(22)10(3)18-14(20)11-6-4-5-7-12(11)15(18)21/h9-12H,4-8H2,1-3H3,(H,17,19)/t10-,11+,12+/m0/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)NC(=O)C4=CN=CC=C4)CN5CC[C@@H](C5)O
InChI: InChI=1S/C29H33N3O5/c1-19-26(17-32-13-11-25(34)16-32)36-29(37-27(19)21-9-7-20(18-33)8-10-21)22-4-2-6-24(14-22)31-28(35)23-5-3-12-30-15-23/h2-10,12,14-15,19,25-27,29,33-34H,11,13,16-18H2,1H3,(H,31,35)/t19-,25+,26+,27+,29+/m1/s1
SMILES: C1CC(=O)N[C@H]([C@@H]1[N+](=O)[O-])C2=CC(=C(C=C2)Cl)Cl
InChI: InChI=1S/C11H10Cl2N2O3/c12-7-2-1-6(5-8(7)13)11-9(15(17)18)3-4-10(16)14-11/h1-2,5,9,11H,3-4H2,(H,14,16)/t9-,11+/m1/s1
SMILES: C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OCCC#N
InChI: InChI=1S/C12H15N3O6/c13-3-1-5-20-10-9(18)7(6-16)21-11(10)15-4-2-8(17)14-12(15)19/h2,4,7,9-11,16,18H,1,5-6H2,(H,14,17,19)/t7-,9-,10-,11-/m1/s1
SMILES: C[C@@H]1CC[C@@H]2[C@]34[C@H]1CC[C@](O[C@H]3O[C@@H](C2(C)Br)OCC#N)(OO4)C
InChI: InChI=1S/C17H24BrNO5/c1-10-4-5-12-16(3,18)13(20-9-8-19)21-14-17(12)11(10)6-7-15(2,22-14)23-24-17/h10-14H,4-7,9H2,1-3H3/t10-,11+,12+,13+,14-,15-,16?,17-/m1/s1
SMILES: C(CC(C(=O)O)C(=O)O)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O
InChI: InChI=1S/C13H21NO10/c15-4-6-9(17)10(18)8(13(23)24-6)14-7(16)3-1-2-5(11(19)20)12(21)22/h5-6,8-10,13,15,17-18,23H,1-4H2,(H,14,16)(H,19,20)(H,21,22)/t6-,8-,9-,10-,13?/m1/s1
SMILES: COC(=O)C1=NN[C@H]2[C@@H]1C(=O)N(C2=O)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C13H10ClN3O4/c1-21-13(20)10-8-9(15-16-10)12(19)17(11(8)18)7-4-2-6(14)3-5-7/h2-5,8-9,15H,1H3/t8-,9-/m0/s1