EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCCCOC1=C(C=C(C=C1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC
InChI: InChI=1S/C31H38O13/c1-4-5-6-39-29-20(37-2)7-14(8-21(29)38-3)23-15-9-18-19(42-13-41-18)10-16(15)28(17-12-40-30(36)24(17)23)44-31-27(35)26(34)25(33)22(11-32)43-31/h7-10,17,22-28,31-35H,4-6,11-13H2,1-3H3/t17-,22+,23+,24-,25+,26-,27+,28-,31-/m0/s1
SMILES: CCNC(=O)C1=CC(=CC=C1)NC(=O)COC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3
InChI: InChI=1S/C20H26N2O4/c1-2-21-20(25)15-4-3-5-17(10-15)22-18(23)12-26-19(24)11-16-9-13-6-7-14(16)8-13/h3-5,10,13-14,16H,2,6-9,11-12H2,1H3,(H,21,25)(H,22,23)/t13-,14+,16+/m0/s1
SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@@H]4[C@@H]([C@H]([C@H]([C@@H](O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O
InChI: InChI=1S/C28H24O15/c29-8-19-23(38)24(39)27(43-28(40)10-4-16(35)22(37)17(36)5-10)26(42-19)21-14(33)6-13(32)20-15(34)7-18(41-25(20)21)9-1-2-11(30)12(31)3-9/h1-7,19,23-24,26-27,29-33,35-39H,8H2/t19-,23-,24-,26+,27+/m0/s1
SMILES: C1C(=O)N(C(=O)[C@@H]([S@]1=O)C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)C(F)(F)F
InChI: InChI=1S/C17H11ClF3NO3S/c18-12-5-1-10(2-6-12)15-16(24)22(14(23)9-26(15)25)13-7-3-11(4-8-13)17(19,20)21/h1-8,15H,9H2/t15-,26-/m0/s1
SMILES: CO[C@@H]1CO[C@H]2[C@H]([C@@H](O[C@@H]2[C@@H]1NC(=O)N)C3=CNC(=O)NC3=O)O
InChI: InChI=1S/C13H18N4O7/c1-22-5-3-23-10-7(18)8(4-2-15-13(21)17-11(4)19)24-9(10)6(5)16-12(14)20/h2,5-10,18H,3H2,1H3,(H3,14,16,20)(H2,15,17,19,21)/t5-,6-,7+,8+,9-,10+/m1/s1
SMILES: CC(C)[C@@H]([C@H]1[C@@H]([C@@H](N[C@@H]1C(=O)NCC(=O)O)C2=CC=CC=C2)[N+](=O)[O-])OCC3=CC=CC=C3F
InChI: InChI=1S/C24H28FN3O6/c1-14(2)23(34-13-16-10-6-7-11-17(16)25)19-21(24(31)26-12-18(29)30)27-20(22(19)28(32)33)15-8-4-3-5-9-15/h3-11,14,19-23,27H,12-13H2,1-2H3,(H,26,31)(H,29,30)/t19-,20+,21+,22+,23+/m1/s1
SMILES: COCCOC(=O)N1C2=CC=CC=C2[C@@]3(C1=O)[C@H]([C@@H]4C(=O)O[C@H]([C@H](N4[C@H]3C5=CC(=CC=C5)OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)NC[C@@H](C8=CC=CC=C8)O
InChI: InChI=1S/C47H45N3O10/c1-57-26-27-59-46(56)49-36-23-12-11-22-35(36)47(45(49)55)38(43(53)48-29-37(52)30-14-5-2-6-15-30)40-44(54)60-41(32-18-9-4-10-19-32)39(31-16-7-3-8-17-31)50(40)42(47)33-20-13-21-34(28-33)58-25-24-51/h2-23,28,37-42,51-52H,24-27,29H2,1H3,(H,48,53)/t37-,38+,39+,40+,41-,42-,47+/m0/s1
SMILES: CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)N4C)C)C.CC(=O)NC1=CC=C(C=C1)OC[C@@](C)(C(=O)NC2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)O
InChI: InChI=1S/C24H40N2O2.C19H18F3N3O6/c1-6-26(7-2)22(28)19-10-9-17-16-8-11-20-24(4,15-13-21(27)25(20)5)18(16)12-14-23(17,19)3;1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h16-20H,6-15H2,1-5H3;3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t16-,17-,18-,19+,20+,23-,24+;18-/m00/s1
SMILES: CCOC(=O)C1=CC2=C(C=C1)N[C@H]([C@@H]3[C@H]2C=CC3)C4=CC=CC=C4OCC5=CC=CC=C5
InChI: InChI=1S/C28H27NO3/c1-2-31-28(30)20-15-16-25-24(17-20)21-12-8-13-22(21)27(29-25)23-11-6-7-14-26(23)32-18-19-9-4-3-5-10-19/h3-12,14-17,21-22,27,29H,2,13,18H2,1H3/t21-,22+,27-/m1/s1
SMILES: CCS(=NS(=O)(=O)C1=CC=C(C=C1)C)[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C21H29NO9S2/c1-7-32(22-33(26,27)17-10-8-12(2)9-11-17)21-20(31-16(6)25)19(30-15(5)24)18(13(3)28-21)29-14(4)23/h8-11,13,18-21H,7H2,1-6H3/t13-,18-,19+,20+,21+,32?/m0/s1
SMILES: CC[C@@H]1[C@@]2(C([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)N(C(=O)O2)CCCCN4C=C(N=N4)C5=CC=CC=N5)C
InChI: InChI=1S/C42H64N6O10/c1-12-32-42(8)36(48(40(53)58-42)20-16-15-19-47-23-30(44-45-47)29-17-13-14-18-43-29)26(4)33(49)24(2)22-41(7,54-11)37(27(5)34(50)28(6)38(52)56-32)57-39-35(51)31(46(9)10)21-25(3)55-39/h13-14,17-18,23-28,31-32,35-37,39,51H,12,15-16,19-22H2,1-11H3/t24-,25-,26+,27+,28-,31+,32-,35-,36?,37-,39+,41-,42-/m1/s1
SMILES: CC12[C@@H]3[C@@H](C(C4=CC=CC=C41)C5=CC=CC=C25)C(=O)N(C3=O)C6=CC=C(C=C6)Br
InChI: InChI=1S/C25H18BrNO2/c1-25-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)25)21-22(25)24(29)27(23(21)28)15-12-10-14(26)11-13-15/h2-13,20-22H,1H3/t20?,21-,22-,25?/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=C4CNC(=O)[C@@H](CC5=CC=CC=C5)NS(=O)(=O)C6=CC=C(C=C6)C)CSC7=NC=NN7
InChI: InChI=1S/C44H45N5O6S2/c1-29-12-22-37(23-13-29)57(52,53)49-39(24-31-8-4-3-5-9-31)42(51)45-25-36-10-6-7-11-38(36)33-18-20-35(21-19-33)43-54-40(27-56-44-46-28-47-48-44)30(2)41(55-43)34-16-14-32(26-50)15-17-34/h3-23,28,30,39-41,43,49-50H,24-27H2,1-2H3,(H,45,51)(H,46,47,48)/t30-,39+,40+,41+,43+/m0/s1
SMILES: C1CC[C@]2([C@@H](C1)[C@@H](N(O2)C3=CC=CC=C3)C4=CC=CC=C4)[NH+]5CCCC5
InChI: InChI=1S/C23H28N2O/c1-3-11-19(12-4-1)22-21-15-7-8-16-23(21,24-17-9-10-18-24)26-25(22)20-13-5-2-6-14-20/h1-6,11-14,21-22H,7-10,15-18H2/p+1/t21-,22-,23-/m0/s1
SMILES: C[C@@]12CC[C@H]3[C@@H](CC[C@]([C@H](O3)CCC=O)(C)O[Si](C)(C)C(C)(C)C)O[C@H]1C[C@@H]4[C@@H](O2)[C@H](CC(O4)OC)O
InChI: InChI=1S/C28H50O8Si/c1-26(2,3)37(7,8)36-28(5)14-12-20-19(32-22(28)10-9-15-29)11-13-27(4)23(33-20)17-21-25(35-27)18(30)16-24(31-6)34-21/h15,18-25,30H,9-14,16-17H2,1-8H3/t18-,19-,20+,21+,22+,23-,24?,25-,27+,28-/m0/s1
SMILES: C[C@H]([C@@H]1C[C@@]1(C)[C@H](C2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)C(=O)NCCOC
InChI: InChI=1S/C25H32N2O4/c1-18(23(28)26-14-15-30-3)21-16-25(21,2)22(20-12-8-5-9-13-20)27-24(29)31-17-19-10-6-4-7-11-19/h4-13,18,21-22H,14-17H2,1-3H3,(H,26,28)(H,27,29)/t18-,21+,22+,25-/m1/s1
SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C(=O)NNC2=O
InChI: InChI=1S/C10H12N4O6/c15-1-3-6(16)7(17)10(20-3)14-2-11-4-5(14)9(19)13-12-8(4)18/h2-3,6-7,10,15-17H,1H2,(H,12,18)(H,13,19)/t3-,6-,7-,10-/m1/s1
SMILES: CC(=O)[C@H]1CNC2=C([C@]1(C3=CC=CC=C3)O)C=C(C=C2)Cl
InChI: InChI=1S/C17H16ClNO2/c1-11(20)15-10-19-16-8-7-13(18)9-14(16)17(15,21)12-5-3-2-4-6-12/h2-9,15,19,21H,10H2,1H3/t15-,17+/m1/s1
SMILES: C[C@H]1CC[C@@]2([C@H]([C@]1(C)CC3=CC=CC=C3O)CCCC2=C)C
InChI: InChI=1S/C21H30O/c1-15-8-7-11-19-20(15,3)13-12-16(2)21(19,4)14-17-9-5-6-10-18(17)22/h5-6,9-10,16,19,22H,1,7-8,11-14H2,2-4H3/t16-,19+,20-,21+/m0/s1
SMILES: CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3CCC5=CC(=O)C=C[C@@]54C)F)O)C)OCO2
InChI: InChI=1S/C24H29FO7/c1-13(26)30-11-19(29)24-20(31-12-32-24)9-17-16-5-4-14-8-15(27)6-7-21(14,2)23(16,25)18(28)10-22(17,24)3/h6-8,16-18,20,28H,4-5,9-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-,24+/m0/s1
SMILES: C[C@H](C1=CC=CC=C1)NC(=O)N2C3=C(C=C(C=C3)C#CCNC(=O)N)[C@]4(C2=O)[C@@H]([C@H]5C(=O)O[C@@H]([C@@H](N5[C@@H]4C6=CC=C(C=C6)O)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)NC[C@@H](C9=CC=CC=C9)O
InChI: InChI=1S/C54H48N6O8/c1-33(35-16-6-2-7-17-35)58-53(67)59-42-29-24-34(15-14-30-56-52(55)66)31-41(42)54(51(59)65)44(49(63)57-32-43(62)36-18-8-3-9-19-36)46-50(64)68-47(38-22-12-5-13-23-38)45(37-20-10-4-11-21-37)60(46)48(54)39-25-27-40(61)28-26-39/h2-13,16-29,31,33,43-48,61-62H,30,32H2,1H3,(H,57,63)(H,58,67)(H3,55,56,66)/t33-,43+,44+,45+,46+,47-,48-,54+/m1/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=CC(=C3)C4=CC=CC(=C4)CNC(=O)C5=C(C(=C(C(=C5F)F)F)F)F)CN(C)C[C@H](C6=CC(=CC=C6)O)O
InChI: InChI=1S/C42H39F5N2O6/c1-23-33(21-49(2)20-32(52)29-9-5-11-31(51)18-29)54-42(55-40(23)26-14-12-24(22-50)13-15-26)30-10-4-8-28(17-30)27-7-3-6-25(16-27)19-48-41(53)34-35(43)37(45)39(47)38(46)36(34)44/h3-18,23,32-33,40,42,50-52H,19-22H2,1-2H3,(H,48,53)/t23-,32+,33+,40+,42+/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)NC45CC6CC(C4)CC(C6)C5)CSC7=NN=NN7C8=CC=CC=C8
InChI: InChI=1S/C37H42N6O4S/c1-23-32(22-48-36-40-41-42-43(36)31-8-3-2-4-9-31)46-34(47-33(23)28-12-10-24(21-44)11-13-28)29-6-5-7-30(17-29)38-35(45)39-37-18-25-14-26(19-37)16-27(15-25)20-37/h2-13,17,23,25-27,32-34,44H,14-16,18-22H2,1H3,(H2,38,39,45)/t23-,25?,26?,27?,32+,33+,34+,37?/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(CC(=CC4)C=O)C
InChI: InChI=1S/C20H30O2/c1-19-10-9-17-15(16(19)7-8-18(19)22)6-5-14-4-3-13(12-21)11-20(14,17)2/h3,12,14-18,22H,4-11H2,1-2H3/t14-,15+,16+,17+,18+,19+,20+/m1/s1
SMILES: C1CC2=CC=CC=C2N(C1)C(=O)C3=CC=C(C=C3)NC(=O)[C@H]4CC=CC[C@H]4C(=O)O
InChI: InChI=1S/C24H24N2O4/c27-22(19-8-2-3-9-20(19)24(29)30)25-18-13-11-17(12-14-18)23(28)26-15-5-7-16-6-1-4-10-21(16)26/h1-4,6,10-14,19-20H,5,7-9,15H2,(H,25,27)(H,29,30)/t19-,20+/m0/s1
SMILES: CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@H](C31)[C@]56[C@H]4C[C@@H]([C@@H](C5)C(=C)[C@H]6OC(=O)C)OC(=O)C7=CC=CC=C7)O)C
InChI: InChI=1S/C31H39NO5/c1-5-32-16-29(4)12-11-25(34)31-23(29)13-21(26(31)32)30-15-20(17(2)27(30)36-18(3)33)22(14-24(30)31)37-28(35)19-9-7-6-8-10-19/h6-10,20-27,34H,2,5,11-16H2,1,3-4H3/t20-,21+,22-,23+,24+,25-,26?,27+,29-,30-,31-/m0/s1
SMILES: CC(C)[Si]1(O[C@@H]2CCCC23[C@H]([C@H](CS3)OC(=O)C4=CC=C(C=C4)OC)O[Si](O1)(C(C)C)C(C)C)C(C)C
InChI: InChI=1S/C28H46O6SSi2/c1-18(2)36(19(3)4)32-25-11-10-16-28(25)26(33-37(34-36,20(5)6)21(7)8)24(17-35-28)31-27(29)22-12-14-23(30-9)15-13-22/h12-15,18-21,24-26H,10-11,16-17H2,1-9H3/t24-,25+,26-,28?/m0/s1
SMILES: C1C=C[C@@H]2[C@H]1[C@@H](NC3=C2C=CC=C3[N+](=O)[O-])C4=CC=CC=C4F
InChI: InChI=1S/C18H15FN2O2/c19-15-9-2-1-5-14(15)17-12-7-3-6-11(12)13-8-4-10-16(21(22)23)18(13)20-17/h1-6,8-12,17,20H,7H2/t11-,12+,17-/m1/s1
SMILES: CC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](C[C@H](O2)N3C(=NC(=NC3=O)N)C)OC(=O)C4=CC=C(C=C4)C
InChI: InChI=1S/C25H26N4O6/c1-14-4-8-17(9-5-14)22(30)33-13-20-19(35-23(31)18-10-6-15(2)7-11-18)12-21(34-20)29-16(3)27-24(26)28-25(29)32/h4-11,19-21H,12-13H2,1-3H3,(H2,26,28,32)/t19-,20+,21-/m0/s1
SMILES: C1C[C@]([C@H]2[C@@H]1[C@@H]2C(=O)O)(C(=O)OCC3=CC=CC=C3F)N.Cl
InChI: InChI=1S/C15H16FNO4.ClH/c16-10-4-2-1-3-8(10)7-21-14(20)15(17)6-5-9-11(12(9)15)13(18)19;/h1-4,9,11-12H,5-7,17H2,(H,18,19);1H/t9-,11-,12-,15-;/m0./s1
SMILES: COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@@H]3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC
InChI: InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15?,16?,21-,22-,23-,24-,25+,26+,27-,28-,29-,30?,33+,34+/m1/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=CC=C(C=C4)O)Cl)C5=C(C(=C(C(=C5F)F)F)F)F)Cl)[C@@H]6[C@H]1C(=O)N(C6=O)CCC(=O)O
InChI: InChI=1S/C29H19Cl2F5N2O7/c30-28-9-14-12(5-6-13-16(14)25(43)37(24(13)42)8-7-15(40)41)17(10-1-3-11(39)4-2-10)29(28,31)27(45)38(26(28)44)23-21(35)19(33)18(32)20(34)22(23)36/h1-5,13-14,16-17,39H,6-9H2,(H,40,41)/t13-,14+,16-,17-,28+,29-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@@]3(C[C@]2(CC4=C3C=C(C=C4)OC)COC)C
InChI: InChI=1S/C24H31NO4S/c1-17-5-9-20(10-6-17)30(26,27)25-22-11-12-23(2)15-24(22,16-28-3)14-18-7-8-19(29-4)13-21(18)23/h5-10,13,22,25H,11-12,14-16H2,1-4H3/t22-,23+,24+/m0/s1
SMILES: C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@H]([C@@H](O3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)OC(=O)C8=CC=CC=C8
InChI: InChI=1S/C52H42O15/c53-45(33-19-7-1-8-20-33)59-31-39-41(63-47(55)35-23-11-3-12-24-35)43(65-49(57)37-27-15-5-16-28-37)51(61-39)67-52-44(66-50(58)38-29-17-6-18-30-38)42(64-48(56)36-25-13-4-14-26-36)40(62-52)32-60-46(54)34-21-9-2-10-22-34/h1-30,39-44,51-52H,31-32H2/t39-,40+,41-,42+,43-,44+,51+,52-
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H](/C(=N/OC(=O)NC2=CC=CC=C2)/O1)NC(=O)OC(C)(C)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C24H31N3O11/c1-13(28)33-12-17-19(34-14(2)29)20(35-15(3)30)18(26-22(31)37-24(4,5)6)21(36-17)27-38-23(32)25-16-10-8-7-9-11-16/h7-11,17-20H,12H2,1-6H3,(H,25,32)(H,26,31)/b27-21-/t17-,18-,19-,20-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H](C2=O)CC(=O)NCC4=CN=CC=C4)CCC5=CC(=C(C=C35)OC)O
InChI: InChI=1S/C27H32N2O4/c1-27-8-7-19-20(6-5-17-11-23(30)24(33-2)13-21(17)19)22(27)10-18(26(27)32)12-25(31)29-15-16-4-3-9-28-14-16/h3-4,9,11,13-14,18-20,22,30H,5-8,10,12,15H2,1-2H3,(H,29,31)/t18-,19+,20-,22+,27+/m1/s1
SMILES: C1CC[C@H]([C@@H](C1)C(=O)N2CCN(CC2)CC3=CC(=CC=C3)F)C(=O)O
InChI: InChI=1S/C19H25FN2O3/c20-15-5-3-4-14(12-15)13-21-8-10-22(11-9-21)18(23)16-6-1-2-7-17(16)19(24)25/h3-5,12,16-17H,1-2,6-11,13H2,(H,24,25)/t16-,17-/m1/s1
SMILES: COC1=CC2=C(C(=C1)OC)C(=O)[C@]3(O2)[C@H](O3)C4=CC=CC=C4
InChI: InChI=1S/C17H14O5/c1-19-11-8-12(20-2)14-13(9-11)21-17(15(14)18)16(22-17)10-6-4-3-5-7-10/h3-9,16H,1-2H3/t16-,17-/m1/s1
SMILES: C1CC(=O)[C@]2(C1)[C@@]3(CCC[C@@]3([C@@](O2)(CCCC(=O)O)O)O)O
InChI: InChI=1S/C15H22O7/c16-10-4-1-6-12(10)13(19)7-3-8-14(13,20)15(21,22-12)9-2-5-11(17)18/h19-21H,1-9H2,(H,17,18)/t12-,13-,14-,15+/m1/s1
SMILES: CO[C@H]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8)N=[N+]=[N-])O
InChI: InChI=1S/C55H59N3O10/c1-60-50-47(59)51(53(65-36-43-28-16-6-17-29-43)54(66-37-44-30-18-7-19-31-44)52(50)64-35-42-26-14-5-15-27-42)68-55-46(57-58-56)49(63-34-41-24-12-4-13-25-41)48(62-33-40-22-10-3-11-23-40)45(67-55)38-61-32-39-20-8-2-9-21-39/h2-31,45-55,59H,32-38H2,1H3/t45-,46-,47-,48-,49-,50+,51+,52+,53-,54-,55-/m1/s1
SMILES: CC1=C(C=C(C=C1)C(=O)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@H]4CCC(=O)N5)C)C)N(CCCl)CCCl
InChI: InChI=1S/C31H44Cl2N2O3/c1-20-4-5-21(18-27(20)35(16-14-32)17-15-33)29(37)38-23-10-12-30(2)22(19-23)6-7-24-25(30)11-13-31(3)26(24)8-9-28(36)34-31/h4-5,18,22-26H,6-17,19H2,1-3H3,(H,34,36)/t22-,23-,24+,25-,26-,30-,31-/m0/s1
SMILES: CC1=C(C[C@@H]([C@H](C1)C(=O)NC2=C(C=C(C=C2)Cl)Cl)C(=O)O)C
InChI: InChI=1S/C16H17Cl2NO3/c1-8-5-11(12(16(21)22)6-9(8)2)15(20)19-14-4-3-10(17)7-13(14)18/h3-4,7,11-12H,5-6H2,1-2H3,(H,19,20)(H,21,22)/t11-,12-/m0/s1
SMILES: COC1([C@@]2([C@H]([C@@]2(C(=[NH+]1)N)C#N)C3=CC(=CC=C3)OCC4=CC=CC=C4)C#N)OC
InChI: InChI=1S/C22H20N4O3/c1-27-22(28-2)21(14-24)18(20(21,13-23)19(25)26-22)16-9-6-10-17(11-16)29-12-15-7-4-3-5-8-15/h3-11,18H,12H2,1-2H3,(H2,25,26)/p+1/t18-,20+,21+/m0/s1
SMILES: CC1=C(C(=O)[C@]2([C@H](C(=CC[C@]2(C1=O)C)C=C)C3=CC(=C(C(=C3Br)Br)O)OC)C)C
InChI: InChI=1S/C23H24Br2O4/c1-7-13-8-9-22(4)20(27)11(2)12(3)21(28)23(22,5)16(13)14-10-15(29-6)19(26)18(25)17(14)24/h7-8,10,16,26H,1,9H2,2-6H3/t16-,22+,23-/m1/s1
SMILES: C[C@]12CCC(CC1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC45OCCO5)C)O
InChI: InChI=1S/C21H34O3/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/h14-18,22H,3-13H2,1-2H3/t14?,15?,16-,17+,18+,19+,20+/m1/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)OCC#CC4=CC(=NO4)C5=CC=CC(=C5)C#N)C)C)NC(=O)N2)C
InChI: InChI=1S/C43H57N5O10/c1-11-33-43(8)37(45-41(53)46-43)25(4)34(49)23(2)21-42(7,54-17-13-16-30-20-31(47-58-30)29-15-12-14-28(19-29)22-44)38(26(5)35(50)27(6)39(52)56-33)57-40-36(51)32(48(9)10)18-24(3)55-40/h12,14-15,19-20,23-27,32-33,36-38,40,51H,11,17-18,21H2,1-10H3,(H2,45,46,53)/t23-,24-,25+,26+,27-,32+,33-,36-,37-,38-,40+,42-,43-/m1/s1
SMILES: CCCOC1=CC=C(C=C1)C2(CCCC2)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)C)C(=O)O
InChI: InChI=1S/C23H28N2O5S/c1-3-12-30-16-8-6-15(7-9-16)23(10-4-5-11-23)22(29)24-17-19(26)25-18(21(27)28)14(2)13-31-20(17)25/h6-9,17,20H,3-5,10-13H2,1-2H3,(H,24,29)(H,27,28)/t17-,20-/m1/s1
SMILES: C1CCC(CC1)NC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3N4C=C(N=N4)C5=CC=CC=C5
InChI: InChI=1S/C21H27N5O3/c27-21(22-15-9-5-2-6-10-15)23-17-12-28-20-18(13-29-19(17)20)26-11-16(24-25-26)14-7-3-1-4-8-14/h1,3-4,7-8,11,15,17-20H,2,5-6,9-10,12-13H2,(H2,22,23,27)/t17-,18-,19+,20+/m0/s1
SMILES: CO[C@H]1[C@@H]([C@H]([C@@H](CO1)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OS(=O)(=O)O
InChI: InChI=1S/C20H20O10S/c1-26-20-17(30-31(23,24)25)16(29-19(22)14-10-6-3-7-11-14)15(12-27-20)28-18(21)13-8-4-2-5-9-13/h2-11,15-17,20H,12H2,1H3,(H,23,24,25)/t15-,16+,17-,20-/m1/s1
SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O)O)N
InChI: InChI=1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12+/m1/s1
SMILES: CC1=C(C=C(C=C1)C(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)[N+](=O)[O-]
InChI: InChI=1S/C20H20N2O7/c1-11-7-8-13(9-16(11)22(27)28)17(23)10-29-20(26)12(2)21-18(24)14-5-3-4-6-15(14)19(21)25/h3-4,7-9,12,14-15H,5-6,10H2,1-2H3/t12-,14+,15+/m0/s1
SMILES: CC(=C)[C@@H]1CC=C2[C@@H]([C@@]1(C)CCC(=O)O)CC[C@@]3([C@@]2(CC[C@@]4([C@H]3C[C@](CC4)(C)C(=O)O)C)C)C
InChI: InChI=1S/C30H46O4/c1-19(2)20-8-9-22-21(28(20,5)12-11-24(31)32)10-13-30(7)23-18-27(4,25(33)34)15-14-26(23,3)16-17-29(22,30)6/h9,20-21,23H,1,8,10-18H2,2-7H3,(H,31,32)(H,33,34)/t20-,21-,23+,26+,27+,28-,29+,30-/m0/s1
SMILES: CC(=O)O[C@H]1CN2CCC[C@@H]2[C@H]([C@@H]1OC(=O)C)OC(=O)C
InChI: InChI=1S/C14H21NO6/c1-8(16)19-12-7-15-6-4-5-11(15)13(20-9(2)17)14(12)21-10(3)18/h11-14H,4-7H2,1-3H3/t11-,12+,13-,14-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H](C(=C(O1)N2C=CC(=O)NC2=O)Br)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C21H37BrN2O5Si2/c1-20(2,3)30(7,8)27-13-14-17(29-31(9,10)21(4,5)6)16(22)18(28-14)24-12-11-15(25)23-19(24)26/h11-12,14,17H,13H2,1-10H3,(H,23,25,26)/t14-,17-/m1/s1
SMILES: C[C@H]1CCC[C@@H]2[C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)COC4=CC5=CC=CC=C5C=C4)/C
InChI: InChI=1S/C36H45NO7S/c1-21-9-8-12-28-30(43-28)17-29(44-33(39)18-31(38)36(4,5)35(41)23(3)34(21)40)22(2)15-26-20-45-32(37-26)19-42-27-14-13-24-10-6-7-11-25(24)16-27/h6-7,10-11,13-16,20-21,23,28-31,34,38,40H,8-9,12,17-19H2,1-5H3/b22-15+/t21-,23+,28+,29-,30-,31-,34-/m0/s1
SMILES: CC1=C(C=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)C[C@H]3C[C@H]4CC[C@@H]3C4)C
InChI: InChI=1S/C21H30N2O3S/c1-15-3-6-20(11-16(15)2)27(25,26)23-9-7-22(8-10-23)21(24)14-19-13-17-4-5-18(19)12-17/h3,6,11,17-19H,4-5,7-10,12-14H2,1-2H3/t17-,18+,19+/m0/s1
SMILES: CC1(OC[C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)C
InChI: InChI=1S/C40H46O8/c1-40(2)46-28-34(48-40)27-45-39-38(44-26-33-21-13-6-14-22-33)37(43-25-32-19-11-5-12-20-32)36(42-24-31-17-9-4-10-18-31)35(47-39)29-41-23-30-15-7-3-8-16-30/h3-22,34-39H,23-29H2,1-2H3/t34-,35-,36-,37+,38-,39-/m1/s1
SMILES: CC1=CC=C(O1)[C@@H]2[C@H]3CN(CC=C3C(=C(C2(C#N)C#N)N)C#N)CC4=CC=CC=C4
InChI: InChI=1S/C24H21N5O/c1-16-7-8-21(30-16)22-20-13-29(12-17-5-3-2-4-6-17)10-9-18(20)19(11-25)23(28)24(22,14-26)15-27/h2-9,20,22H,10,12-13,28H2,1H3/t20-,22-/m0/s1
SMILES: C[C@H]1[C@H]([C@@H](O[C@@H]1C=O)C=O)CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C
InChI: InChI=1S/C24H30O4Si/c1-18-21(23(16-26)28-22(18)15-25)17-27-29(24(2,3)4,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-16,18,21-23H,17H2,1-4H3/t18-,21+,22+,23-/m0/s1
SMILES: CC1=CC=C(C=C1)N(CC(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)S(=O)(=O)C4=CC=C(C=C4)F
InChI: InChI=1S/C22H25FN2O3S/c1-15-2-8-19(9-3-15)25(29(27,28)20-10-6-18(23)7-11-20)14-22(26)24-21-13-16-4-5-17(21)12-16/h2-3,6-11,16-17,21H,4-5,12-14H2,1H3,(H,24,26)/t16-,17+,21+/m0/s1
SMILES: CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)Br)[C@H]([C@H]1O)C3=CC=CC=C3Br)CCCC
InChI: InChI=1S/C24H30Br2O3S/c1-3-5-13-24(14-6-4-2)16-30(28,29)21-12-11-17(25)15-19(21)22(23(24)27)18-9-7-8-10-20(18)26/h7-12,15,22-23,27H,3-6,13-14,16H2,1-2H3/t22-,23-/m1/s1
SMILES: COC1=CC(=CC2=C1O[C@H]3[C@@H]2C(=C[C@H]([C@@H]3O)N(CC4=COC=C4)C(=O)CC5CC6CCC5C6)C(=O)NCCO)CO
InChI: InChI=1S/C31H38N2O8/c1-39-25-11-19(15-35)10-22-27-23(31(38)32-5-6-34)13-24(28(37)30(27)41-29(22)25)33(14-18-4-7-40-16-18)26(36)12-21-9-17-2-3-20(21)8-17/h4,7,10-11,13,16-17,20-21,24,27-28,30,34-35,37H,2-3,5-6,8-9,12,14-15H2,1H3,(H,32,38)/t17?,20?,21?,24-,27+,28+,30+/m1/s1
SMILES: COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI: InChI=1S/C28H34O15/c1-37-10-2-3-11-13-9-38-25-12(24(13)39-15(11)6-10)4-5-14(40-27-22(35)20(33)18(31)16(7-29)41-27)26(25)43-28-23(36)21(34)19(32)17(8-30)42-28/h2-6,13,16-24,27-36H,7-9H2,1H3/t13-,16+,17+,18+,19+,20-,21-,22+,23+,24-,27+,28-/m0/s1
SMILES: CC1=C(C=CC(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)C6=CC(=CC=C6)Cl)C7=CC=CC=C7)C(=O)N(C4=O)C8=CC=C(C=C8)NC9=CC=CC=C9)O
InChI: InChI=1S/C45H36ClN3O5/c1-26-23-27(15-22-38(26)50)40-34-20-21-35-39(43(53)48(41(35)51)32-18-16-31(17-19-32)47-30-12-6-3-7-13-30)36(34)25-37-42(52)49(33-14-8-11-29(46)24-33)44(54)45(37,40)28-9-4-2-5-10-28/h2-20,22-24,35-37,39-40,47,50H,21,25H2,1H3/t35-,36+,37-,39-,40-,45+/m0/s1
SMILES: C1[C@H](O[C@H]([C@@H]1O)N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChI: InChI=1S/C9H15N2O14P3/c12-6-3-5(23-8(6)11-2-1-7(13)10-9(11)14)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/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)CNS(=O)(=O)C4=CC=CC=C4)CSC5=CC=C(C=C5)NC(=O)C
InChI: InChI=1S/C34H36N2O6S2/c1-23-32(22-43-30-18-16-29(17-19-30)36-24(2)38)41-34(42-33(23)27-12-10-26(21-37)11-13-27)28-14-8-25(9-15-28)20-35-44(39,40)31-6-4-3-5-7-31/h3-19,23,32-35,37H,20-22H2,1-2H3,(H,36,38)/t23-,32+,33+,34+/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)C5=CC=C(C=C5)C(=O)C)C6=CC(=C(C(=C6)OC)O)OC
InChI: InChI=1S/C33H29NO8/c1-15-11-24(36)23-14-22-20(27(29(23)30(15)37)18-12-25(41-3)31(38)26(13-18)42-4)9-10-21-28(22)33(40)34(32(21)39)19-7-5-17(6-8-19)16(2)35/h5-9,11-13,21-22,27-28,38H,10,14H2,1-4H3/t21-,22+,27-,28-/m0/s1
SMILES: C[C@@]12CCC[C@@]1([C@@]3(CC(=O)C[C@H]2[C@H]3OC)C)C
InChI: InChI=1S/C15H24O2/c1-13-6-5-7-15(13,3)14(2)9-10(16)8-11(13)12(14)17-4/h11-12H,5-9H2,1-4H3/t11-,12+,13-,14+,15-/m0/s1
SMILES: CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4C(=O)C6=C[C@@H](C[C@@H](O6)OCCCCO)C7=CC8=C(C=C7)OCO8)OC)OC)OC)OC
InChI: InChI=1S/C46H58N2O10/c1-6-28-26-47-13-11-30-20-39(51-2)41(53-4)24-34(30)36(47)17-32(28)18-37-35-25-42(54-5)40(52-3)21-31(35)12-14-48(37)46(50)44-22-33(23-45(58-44)55-16-8-7-15-49)29-9-10-38-43(19-29)57-27-56-38/h9-10,19-22,24-25,28,32-33,36-37,45,49H,6-8,11-18,23,26-27H2,1-5H3/t28-,32+,33-,36-,37+,45+/m0/s1
SMILES: CCC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]3([C@@H]2[C@@H]([C@@]4(C[C@@H](C(=C(C4(C)C)[C@H](C3=O)OCCN5CCSCC5)C)OC(=O)C([C@H](C6=CC=CO6)NC(=O)OC(C)(C)C)(F)F)O)OC(=O)C7=CC=CC=C7)C)O
InChI: InChI=1S/C48H62F2N2O14S/c1-9-33(54)65-46-26-62-32(46)24-31(53)45(8)36(46)39(64-40(56)28-14-11-10-12-15-28)47(59)25-30(27(2)34(44(47,6)7)35(38(45)55)61-21-17-52-18-22-67-23-19-52)63-41(57)48(49,50)37(29-16-13-20-60-29)51-42(58)66-43(3,4)5/h10-16,20,30-32,35-37,39,53,59H,9,17-19,21-26H2,1-8H3,(H,51,58)/t30-,31-,32+,35+,36-,37-,39-,45+,46-,47+/m0/s1
SMILES: CC(C)(C)C(=O)OC[C@H]1CCC[C@H]([C@@]12CCCC(=O)C2=C)C#C/C=C\C#C[Si](C)(C)C
InChI: InChI=1S/C27H38O3Si/c1-21-24(28)17-13-18-27(21)22(14-10-8-9-11-19-31(5,6)7)15-12-16-23(27)20-30-25(29)26(2,3)4/h8-9,22-23H,1,12-13,15-18,20H2,2-7H3/b9-8-/t22-,23-,27+/m1/s1
SMILES: COC1=NC(=C2C(=N1)N(N=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
InChI: InChI=1S/C10H14N6O5/c1-20-10-12-7(11)4-8(13-10)16(15-14-4)9-6(19)5(18)3(2-17)21-9/h3,5-6,9,17-19H,2H2,1H3,(H2,11,12,13)/t3-,5-,6-,9-/m1/s1
SMILES: CC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)[C@@H]3CCCC(=O)O3)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C27H47N3O7Si2/c1-17(31)28-19-15-16-30(25(33)29-19)24-23(37-39(10,11)27(5,6)7)22(36-38(8,9)26(2,3)4)21(35-24)18-13-12-14-20(32)34-18/h15-16,18,21-24H,12-14H2,1-11H3,(H,28,29,31,33)/t18-,21+,22+,23+,24+/m0/s1
SMILES: C[C@@H](C(=O)N[C@@H](CCSC)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)C(=O)N)NC(=O)C(CC(C)C)CC(=O)NO
InChI: InChI=1S/C36H62N10O10S2/c1-20(2)15-22(16-28(48)46-56)34(53)41-21(3)33(52)43-24(12-14-57-4)35(54)40-17-29(49)39-18-30(50)42-23(32(37)51)9-7-8-13-38-27(47)11-6-5-10-26-31-25(19-58-26)44-36(55)45-31/h20-26,31,56H,5-19H2,1-4H3,(H2,37,51)(H,38,47)(H,39,49)(H,40,54)(H,41,53)(H,42,50)(H,43,52)(H,46,48)(H2,44,45,55)/t21-,22?,23-,24-,25-,26-,31-/m0/s1
SMILES: CC(=O)OC[C@H]1[C@H]2[C@@H]([C@@H](O1)N3C(=O)NC(=CN3)N)OC(O2)(C)C
InChI: InChI=1S/C13H20N4O6/c1-6(18)20-5-7-9-10(23-13(2,3)22-9)11(21-7)17-12(19)16-8(14)4-15-17/h4,7,9-11,15H,5,14H2,1-3H3,(H,16,19)/t7-,9-,10-,11+/m0/s1
SMILES: COC1=CC=C(C=C1)[C@H]2[C@H]3CCCC[C@H](C3=O)[C@@H](N2)C4=CC=C(C=C4)OC
InChI: InChI=1S/C23H27NO3/c1-26-17-11-7-15(8-12-17)21-19-5-3-4-6-20(23(19)25)22(24-21)16-9-13-18(27-2)14-10-16/h7-14,19-22,24H,3-6H2,1-2H3/t19-,20+,21-,22-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2)CC=C)OC)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C24H30O11/c1-7-8-17-9-10-18(19(11-17)29-6)34-24-23(33-16(5)28)22(32-15(4)27)21(31-14(3)26)20(35-24)12-30-13(2)25/h7,9-11,20-24H,1,8,12H2,2-6H3/t20-,21-,22+,23-,24-/m1/s1
SMILES: COC1=CC=C(C=C1)C(=O)/C=C\[N-][C@H]2[C@@H](CCCC2)[N-]/C=C\C(=O)C3=CC=C(C=C3)OC.[Cu+2]
InChI: InChI=1S/C26H30N2O4.Cu/c1-31-21-11-7-19(8-12-21)25(29)15-17-27-23-5-3-4-6-24(23)28-18-16-26(30)20-9-13-22(32-2)14-10-20;/h7-18,23-24H,3-6H2,1-2H3,(H2,27,28,29,30);/q;+2/p-2/t23-,24-;/m1./s1