EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CS(=O)(=O)N1C[C@H]([C@@H](C1)NC2=NC=C(N(C2=O)CC(=O)NCC3=CN=C4C(=C3)C=CN4)Cl)C5=CC=CC=N5
InChI: InChI=1S/C24H25ClN8O4S/c1-38(36,37)32-12-17(18-4-2-3-6-26-18)19(13-32)31-23-24(35)33(20(25)11-30-23)14-21(34)28-9-15-8-16-5-7-27-22(16)29-10-15/h2-8,10-11,17,19H,9,12-14H2,1H3,(H,27,29)(H,28,34)(H,30,31)/t17-,19+/m0/s1
SMILES: CCCCCCCCCCCCNC(=O)OC1=CC2=C(C=C1)O[C@@]3([C@H](CC(=NOCC4=CC=C(C=C4)[N+](=O)[O-])C5=C[C@@H]([C@H]([C@H]2[C@@H]53)CCCCO)CCCCO)N(CCOCCO)C(=O)CCCCCCCCCCC)OCC=C
InChI: InChI=1S/C63H98N4O12/c1-4-7-9-11-13-15-17-19-21-25-37-64-62(72)78-52-35-36-57-55(46-52)60-53(29-24-27-40-69)50(28-23-26-39-68)45-54-56(65-77-48-49-31-33-51(34-32-49)67(73)74)47-58(63(79-57,61(54)60)76-42-6-3)66(38-43-75-44-41-70)59(71)30-22-20-18-16-14-12-10-8-5-2/h6,31-36,45-46,50,53,58,60-61,68-70H,3-5,7-30,37-44,47-48H2,1-2H3,(H,64,72)/t50-,53+,58-,60+,61+,63+/m0/s1
SMILES: CCOC(=O)C1=CC(=CC=C1)N2C(=O)[C@@H]3[C@@H](C2=O)C4(C5=CC=CC=C5C3C6=CC=CC=C64)C(=O)C
InChI: InChI=1S/C29H23NO5/c1-3-35-28(34)17-9-8-10-18(15-17)30-26(32)24-23-19-11-4-6-13-21(19)29(16(2)31,25(24)27(30)33)22-14-7-5-12-20(22)23/h4-15,23-25H,3H2,1-2H3/t23?,24-,25-,29?/m0/s1
SMILES: CC(C)OP1(=O)C[C@@H](O[C@@H]([C@H]1OC(=O)C)COC(=O)C)OC(=O)C
InChI: InChI=1S/C14H23O9P/c1-8(2)23-24(18)7-13(20-10(4)16)22-12(6-19-9(3)15)14(24)21-11(5)17/h8,12-14H,6-7H2,1-5H3/t12-,13-,14+,24?/m1/s1
SMILES: C1CCN(CC1)C(=O)C2=NN3[C@H]([C@H]2C4=CC=CC=C4)COC5=C3C=C(C=C5)F
InChI: InChI=1S/C22H22FN3O2/c23-16-9-10-19-17(13-16)26-18(14-28-19)20(15-7-3-1-4-8-15)21(24-26)22(27)25-11-5-2-6-12-25/h1,3-4,7-10,13,18,20H,2,5-6,11-12,14H2/t18-,20+/m0/s1
SMILES: CC[C@H](C)C(=O)O[C@H]1CC(=C)C=C2C1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O
InChI: InChI=1S/C24H34O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,15-16,18-21,23,25H,2,5,8-9,11-13H2,1,3-4H3/t15-,16-,18+,19+,20-,21-,23?/m0/s1
SMILES: CCCCC1=CN(N=N1)C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)N4CCOCC4
InChI: InChI=1S/C19H31N5O2/c1-2-3-4-16-12-24(21-20-16)13-17-11-15-5-6-23(17)14-18(15)19(25)22-7-9-26-10-8-22/h12,15,17-18H,2-11,13-14H2,1H3/t15-,17+,18-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@]3([C@H](O2)CO)C(=CS(=O)(=O)O3)N)O
InChI: InChI=1S/C12H15N3O8S/c1-5-2-15(11(19)14-9(5)18)10-8(17)12(7(3-16)22-10)6(13)4-24(20,21)23-12/h2,4,7-8,10,16-17H,3,13H2,1H3,(H,14,18,19)/t7-,8+,10-,12+/m1/s1
SMILES: C[C@]12CC[C@H](C1(C)C)C[C@H]2OC(=O)C3=CC(=C(C=C3C(=O)O[C@@H]4C[C@@H]5CC[C@]4(C5(C)C)C)C(=O)O[C@@H]6C[C@@H]7CC[C@]6(C7(C)C)C)C(=O)O[C@@H]8C[C@@H]9CC[C@]8(C9(C)C)C
InChI: InChI=1S/C50H70O8/c1-43(2)27-13-17-47(43,9)35(21-27)55-39(51)31-25-33(41(53)57-37-23-29-15-19-49(37,11)45(29,5)6)34(42(54)58-38-24-30-16-20-50(38,12)46(30,7)8)26-32(31)40(52)56-36-22-28-14-18-48(36,10)44(28,3)4/h25-30,35-38H,13-24H2,1-12H3/t27-,28-,29-,30-,35+,36+,37+,38+,47+,48+,49+,50+/m0/s1
SMILES: C1C[C@H]([C@@H]2[C@@H]([C@@H](CN2[C@H]1CC(=O)C3=CC=C(C=C3)Br)O)O)O
InChI: InChI=1S/C16H20BrNO4/c17-10-3-1-9(2-4-10)13(20)7-11-5-6-12(19)15-16(22)14(21)8-18(11)15/h1-4,11-12,14-16,19,21-22H,5-8H2/t11-,12-,14-,15-,16-/m1/s1
SMILES: CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC3(CCCCC3)CS(=O)(=O)CC4=CC=CC=C4)C(=O)NC(CCC#C)C(=O)C(=O)NCC=C)C
InChI: InChI=1S/C39H55N5O7S/c1-8-10-19-28(31(45)34(47)40-22-9-2)41-33(46)30-29-27(38(29,6)7)23-44(30)35(48)32(37(3,4)5)42-36(49)43-39(20-15-12-16-21-39)25-52(50,51)24-26-17-13-11-14-18-26/h1,9,11,13-14,17-18,27-30,32H,2,10,12,15-16,19-25H2,3-7H3,(H,40,47)(H,41,46)(H2,42,43,49)/t27-,28?,29-,30-,32+/m0/s1
SMILES: CCCOC(=O)[C@H](CCSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)NC(=O)OC(C)(C)C
InChI: InChI=1S/C22H34N6O7S/c1-5-7-33-20(31)12(27-21(32)35-22(2,3)4)6-8-36-9-13-15(29)16(30)19(34-13)28-11-26-14-17(23)24-10-25-18(14)28/h10-13,15-16,19,29-30H,5-9H2,1-4H3,(H,27,32)(H2,23,24,25)/t12-,13+,15+,16+,19+/m0/s1
SMILES: C[C@@H](C(=O)OCC(=O)NC1=C(C=CC(=C1)F)F)N2C(=O)[C@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C19H20F2N2O5/c1-10(23-17(25)12-4-2-3-5-13(12)18(23)26)19(27)28-9-16(24)22-15-8-11(20)6-7-14(15)21/h6-8,10,12-13H,2-5,9H2,1H3,(H,22,24)/t10-,12-,13-/m0/s1
SMILES: CC1(O[C@@H]([C@@H](O1)C(=O)CP(=O)(OC)OC)C(=O)COCC2=CC=CC=C2)C
InChI: InChI=1S/C18H25O8P/c1-18(2)25-16(14(19)11-24-10-13-8-6-5-7-9-13)17(26-18)15(20)12-27(21,22-3)23-4/h5-9,16-17H,10-12H2,1-4H3/t16-,17+/m1/s1
SMILES: CC(C)C[C@@]1([C@H]([C@@H](N(C1=O)OC)C2=CC=CC=C2)CI)C
InChI: InChI=1S/C17H24INO2/c1-12(2)10-17(3)14(11-18)15(19(21-4)16(17)20)13-8-6-5-7-9-13/h5-9,12,14-15H,10-11H2,1-4H3/t14-,15-,17+/m0/s1
SMILES: C[C@]1([C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)O)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C44H51N3O8Si/c1-42(2,3)56(7,8)55-43(4)38(48)36(54-40(43)47-28-27-37(46-41(47)50)45-39(49)30-15-11-9-12-16-30)29-53-44(31-17-13-10-14-18-31,32-19-23-34(51-5)24-20-32)33-21-25-35(52-6)26-22-33/h9-28,36,38,40,48H,29H2,1-8H3,(H,45,46,49,50)/t36-,38-,40-,43-/m1/s1
SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)C4=CN(C5=CC(=C(C=C5C4=O)F)F)C)C(=O)O)C
InChI: InChI=1S/C27H24F2N4O6S/c1-27(2)21(26(38)39)33-24(37)19(25(33)40-27)31-23(36)18(12-7-5-4-6-8-12)30-22(35)14-11-32(3)17-10-16(29)15(28)9-13(17)20(14)34/h4-11,18-19,21,25H,1-3H3,(H,30,35)(H,31,36)(H,38,39)/t18-,19-,21+,25-/m1/s1
SMILES: CCC(C)C(=O)O[C@H]\1C/C=C(/[C@H](C[C@H]2[C@H](C(=O)O[C@@H]2/C=C1\C)C)O)\C
InChI: InChI=1S/C20H30O5/c1-6-11(2)19(22)24-17-8-7-12(3)16(21)10-15-14(5)20(23)25-18(15)9-13(17)4/h7,9,11,14-18,21H,6,8,10H2,1-5H3/b12-7+,13-9+/t11?,14-,15+,16+,17+,18-/m1/s1
SMILES: CC(C)(C)OC(=O)CC[C@@H](CO)NC(=O)CCNC(=O)[C@]12C[C@@H]3[C@H]4[C@@H]([C@H]1ON([C@H]2C(=O)O3)CC5=CC(=CC=C5)C=CC(=O)N(C)C)OCO4
InChI: InChI=1S/C34H46N4O11/c1-33(2,3)48-26(42)12-10-22(18-39)36-24(40)13-14-35-32(44)34-16-23-27-28(46-19-45-27)30(34)49-38(29(34)31(43)47-23)17-21-8-6-7-20(15-21)9-11-25(41)37(4)5/h6-9,11,15,22-23,27-30,39H,10,12-14,16-19H2,1-5H3,(H,35,44)(H,36,40)/t22-,23+,27-,28-,29-,30+,34-/m0/s1
SMILES: CCOC1=CC(=C(C=C1)C2=N[C@@H]([C@@H](N2)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl)OCC
InChI: InChI=1S/C25H24Cl2N2O2/c1-3-30-20-13-14-21(22(15-20)31-4-2)25-28-23(16-5-9-18(26)10-6-16)24(29-25)17-7-11-19(27)12-8-17/h5-15,23-24H,3-4H2,1-2H3,(H,28,29)/t23-,24+
SMILES: C[C@@]12CC[C@H]3[C@@H]1[C@H](C3(C)C)C4=C(O2)C5=CC=CC=C5OC6=CC=CC=C64
InChI: InChI=1S/C24H24O2/c1-23(2)16-12-13-24(3)20(16)21(23)19-14-8-4-6-10-17(14)25-18-11-7-5-9-15(18)22(19)26-24/h4-11,16,20-21H,12-13H2,1-3H3/t16-,20+,21+,24+/m0/s1
SMILES: CCOC(=O)C1=CC2=C(C=C1)N[C@H]([C@@H]3[C@@H]2C=CC3)C4=CC=CC=C4F
InChI: InChI=1S/C21H20FNO2/c1-2-25-21(24)13-10-11-19-17(12-13)14-7-5-8-15(14)20(23-19)16-6-3-4-9-18(16)22/h3-7,9-12,14-15,20,23H,2,8H2,1H3/t14-,15-,20+/m0/s1
SMILES: CC(=O)C1=CC=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@@H]5[C@H]([C@H]4C6=COC7=C(C6)C=C(C=C7)O)C(=O)N(C5=O)C8=CC=C(C=C8)C(=O)C
InChI: InChI=1S/C39H32N2O8/c1-19(42)21-3-7-25(8-4-21)40-36(45)29-13-12-28-30(34(29)38(40)47)17-31-35(33(28)24-15-23-16-27(44)11-14-32(23)49-18-24)39(48)41(37(31)46)26-9-5-22(6-10-26)20(2)43/h3-12,14,16,18,29-31,33-35,44H,13,15,17H2,1-2H3/t29-,30+,31+,33-,34-,35+/m0/s1
SMILES: C[C@@H]1C[C@@H]([C@H]([C@@H](O1)OC2[C@H](C(=O)[C@H](C(=O)OC([C@@]3([C@H]([C@@H](C(=O)[C@@H](C[C@@]2(C)OC)C)C)N(C(=O)O3)CCCCN4C=NC5=C4N=CC=C5)C)C)C)C)O)C(C)C
InChI: InChI=1S/C41H62N4O10/c1-22(2)29-19-24(4)52-38(33(29)48)54-35-26(6)32(47)27(7)37(49)53-28(8)41(10)34(25(5)31(46)23(3)20-40(35,9)51-11)45(39(50)55-41)18-13-12-17-44-21-43-30-15-14-16-42-36(30)44/h14-16,21-29,33-35,38,48H,12-13,17-20H2,1-11H3/t23-,24-,25-,26+,27-,28?,29-,33-,34+,35?,38+,40-,41-/m1/s1
SMILES: C1[C@H]2C[C@H]([C@@H]1/C=N\NC(=O)C3=CC=NC=C3)[C@@]([C@@]2(F)Cl)(F)Cl
InChI: InChI=1S/C14H13Cl2F2N3O/c15-13(17)10-5-9(11(6-10)14(13,16)18)7-20-21-12(22)8-1-3-19-4-2-8/h1-4,7,9-11H,5-6H2,(H,21,22)/b20-7-/t9-,10-,11+,13+,14-/m0/s1
SMILES: CCOC(=O)N(CCOCCO)[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)OCC6=CC=CC=C6F)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C48H61FN2O10/c1-3-26-59-48-44(51(47(55)57-4-2)22-27-56-28-25-54)31-42(50-60-32-34-14-6-5-7-15-34)39-29-35(16-10-12-23-52)38(18-11-13-24-53)45(46(39)48)40-30-37(20-21-43(40)61-48)58-33-36-17-8-9-19-41(36)49/h3,5-9,14-15,17,19-21,29-30,35,38,44-46,52-54H,1,4,10-13,16,18,22-28,31-33H2,2H3/t35-,38+,44-,45+,46+,48+/m0/s1
SMILES: C1[C@H]([C@H]([C@H]([C@@H]([C@]1(COCC2=CC=CC=C2)O)OCC3=CC=CC=C3)OCC4=CC=CC=C4)O)O
InChI: InChI=1S/C28H32O6/c29-24-16-28(31,20-32-17-21-10-4-1-5-11-21)27(34-19-23-14-8-3-9-15-23)26(25(24)30)33-18-22-12-6-2-7-13-22/h1-15,24-27,29-31H,16-20H2/t24-,25-,26-,27+,28+/m1/s1
SMILES: COC1=C(C=C(C=C1)[C@H]2[C@@H]3C(=O)CCC=C3NC4=NC(=NN24)SC)OC
InChI: InChI=1S/C18H20N4O3S/c1-24-13-8-7-10(9-14(13)25-2)16-15-11(5-4-6-12(15)23)19-17-20-18(26-3)21-22(16)17/h5,7-9,15-16H,4,6H2,1-3H3,(H,19,20,21)/t15-,16-/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[Si](C)(C)C(C)(C)C)C=CC4=C[C@H](CC[C@]34C)C(C(=O)OC)C(=O)OC
InChI: InChI=1S/C30H48O5Si/c1-28(2,3)36(8,9)35-24-13-12-22-21-11-10-20-18-19(25(26(31)33-6)27(32)34-7)14-16-29(20,4)23(21)15-17-30(22,24)5/h10-11,18-19,21-25H,12-17H2,1-9H3/t19-,21-,22-,23-,24-,29-,30-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CNS(=O)(=O)CCCS(=O)(=O)O)O
InChI: InChI=1S/C13H21N3O9S2/c1-8-7-16(13(19)15-12(8)18)11-5-9(17)10(25-11)6-14-26(20,21)3-2-4-27(22,23)24/h7,9-11,14,17H,2-6H2,1H3,(H,15,18,19)(H,22,23,24)/t9-,10+,11+/m0/s1
SMILES: CC[C@H]([C@@H]1[C@H](C(=O)OC2=C1C=C(C=C2)Br)C(=O)C)C(=O)C3=CC=CC=C3
InChI: InChI=1S/C21H19BrO4/c1-3-15(20(24)13-7-5-4-6-8-13)19-16-11-14(22)9-10-17(16)26-21(25)18(19)12(2)23/h4-11,15,18-19H,3H2,1-2H3/t15-,18-,19+/m1/s1
SMILES: C1[C@@H]2C[C@@H]3[C@H]1[C@@H]([C@@H]2C(=O)NC4=CC=C(C=C4)I)C(=O)O3
InChI: InChI=1S/C15H14INO3/c16-8-1-3-9(4-2-8)17-14(18)12-7-5-10-11(6-7)20-15(19)13(10)12/h1-4,7,10-13H,5-6H2,(H,17,18)/t7-,10+,11-,12-,13+/m1/s1
SMILES: C[C@@H](C1=CC=CC=C1OC)C(=O)N2C[C@@H]3C[C@H](C[C@]([C@@H]3C2)(C4=CC=CC=C4OC)O)CC#N
InChI: InChI=1S/C27H32N2O4/c1-18(21-8-4-6-10-24(21)32-2)26(30)29-16-20-14-19(12-13-28)15-27(31,23(20)17-29)22-9-5-7-11-25(22)33-3/h4-11,18-20,23,31H,12,14-17H2,1-3H3/t18-,19+,20-,23+,27+/m0/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN(CC34CC5CC(C3)CC(C5)C4)C(=O)NC(C)C)O)C6=C(C=C(C[C@H](CC1)O)C=C6)C(=O)CC7=C(C=CC=C7Cl)F)C
InChI: InChI=1S/C45H60ClFN2O4/c1-28(2)48-42(52)49(26-44-23-31-17-32(24-44)19-33(18-31)25-44)27-45(53)16-14-38-35-13-11-30(20-34(50)12-10-29(3)7-6-15-43(38,45)4)21-36(35)41(51)22-37-39(46)8-5-9-40(37)47/h5,7-9,11,13,21,28,31-34,38,50,53H,6,10,12,14-20,22-27H2,1-4H3,(H,48,52)/t31?,32?,33?,34-,38-,43-,44?,45+/m0/s1
SMILES: C1C[C@H]2[C@H](N(N=C2/C(=C/C3=CC=CC=C3)/C1)C(=O)C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C27H24N2O/c30-27(22-15-8-3-9-16-22)29-26(21-13-6-2-7-14-21)24-18-10-17-23(25(24)28-29)19-20-11-4-1-5-12-20/h1-9,11-16,19,24,26H,10,17-18H2/b23-19+/t24-,26-/m1/s1
SMILES: COC1=C(C=C(C=C1)CCN2C[C@H]([C@H](CC2=O)C3=CC=CC=C3)C(=O)OC)OC
InChI: InChI=1S/C23H27NO5/c1-27-20-10-9-16(13-21(20)28-2)11-12-24-15-19(23(26)29-3)18(14-22(24)25)17-7-5-4-6-8-17/h4-10,13,18-19H,11-12,14-15H2,1-3H3/t18-,19-/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC(=O)O[C@]3(C)C[C@@H](CS(=O)(=O)C4=CC=CC=C4)OC(=O)C5=CC=C(C=C5)Br)C
InChI: InChI=1S/C39H53BrO6S/c1-26(2)10-9-11-27(3)33-19-20-34-32-18-21-36(41)46-39(5,35(32)22-23-38(33,34)4)24-30(25-47(43,44)31-12-7-6-8-13-31)45-37(42)28-14-16-29(40)17-15-28/h6-8,12-17,26-27,30,32-35H,9-11,18-25H2,1-5H3/t27-,30+,32+,33-,34+,35+,38-,39-/m1/s1
SMILES: CC([C@H]1CC[C@@]2([C@@]1(CCC3C2=CC(=O)C4[C@@]3(C[C@@H]([C@@H](C4)OP(=O)(O)O)O)C)C)O)[C@@H](CCC(C)(C)O)O
InChI: InChI=1S/C27H45O9P/c1-15(20(28)8-9-24(2,3)31)16-7-11-27(32)18-12-21(29)19-13-23(36-37(33,34)35)22(30)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-32H,6-11,13-14H2,1-5H3,(H2,33,34,35)/t15?,16-,17?,19?,20-,22+,23-,25-,26-,27-/m1/s1
SMILES: CCCCC(=O)O[C@@]1([C@H](C[C@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CO
InChI: InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20+,21-,24-,25-,26-,27-/m0/s1
SMILES: C[C@@H](C1=CC=CC=C1)NC(=O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CCC(=O)N5C)C)C
InChI: InChI=1S/C28H40N2O2/c1-18(19-8-6-5-7-9-19)29-26(32)23-12-11-21-20-10-13-24-28(3,17-15-25(31)30(24)4)22(20)14-16-27(21,23)2/h5-9,18,20-24H,10-17H2,1-4H3,(H,29,32)/t18-,20-,21-,22-,23+,24+,27-,28+/m0/s1
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)/C=C/C6=CC=C(C=C6)C(=O)C7=CC=CC=C7)C)OC(=O)OC
InChI: InChI=1S/C49H50O15/c1-27-34(60-28(2)50)25-49(57)43(63-44(55)33-16-12-9-13-17-33)41-47(6,42(54)40(62-45(56)58-7)38(27)46(49,4)5)35(24-36-48(41,26-59-36)64-29(3)51)61-37(52)23-20-30-18-21-32(22-19-30)39(53)31-14-10-8-11-15-31/h8-23,34-36,40-41,43,57H,24-26H2,1-7H3/b23-20+/t34-,35-,36+,40+,41-,43-,47+,48-,49+/m0/s1
SMILES: C1CNCC=C1C2=CC=C(S2)S(=O)(=O)N[C@]3(C[C@@H]3C4=CC=CC=C4)C(=O)O
InChI: InChI=1S/C19H20N2O4S2/c22-18(23)19(12-15(19)13-4-2-1-3-5-13)21-27(24,25)17-7-6-16(26-17)14-8-10-20-11-9-14/h1-8,15,20-21H,9-12H2,(H,22,23)/t15-,19+/m1/s1
SMILES: CC(C)(C)OC(=O)CC[C@@H](CO)NC(=O)C1=C[C@@H]2[C@H]([C@@H](C1)OC(=O)C3=CC=CC=C3C=CC4CCC5C(C4)O5)OC(O2)(C6CC6)C7CC7
InChI: InChI=1S/C38H49NO9/c1-37(2,3)47-33(41)17-15-27(21-40)39-35(42)24-19-31(34-32(20-24)46-38(48-34,25-11-12-25)26-13-14-26)45-36(43)28-7-5-4-6-23(28)10-8-22-9-16-29-30(18-22)44-29/h4-8,10,20,22,25-27,29-32,34,40H,9,11-19,21H2,1-3H3,(H,39,42)/t22?,27-,29?,30?,31+,32+,34-/m0/s1
SMILES: C[C@H]1CCC[C@@]2([C@H](O2)[C@@H]3[C@H](CC1)[C@@H](C(=O)O3)C)C
InChI: InChI=1S/C15H24O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h9-13H,4-8H2,1-3H3/t9-,10-,11+,12-,13+,15+/m0/s1
SMILES: C[C@H]1[C@H](O[C@H]([C@H](N1C)C=C)/C=C/C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C22H25NO/c1-4-20-21(16-15-18-11-7-5-8-12-18)24-22(17(2)23(20)3)19-13-9-6-10-14-19/h4-17,20-22H,1H2,2-3H3/b16-15+/t17-,20+,21-,22-/m0/s1
SMILES: CC(=O)OC1=CC=CC(=C1OC(=O)C)C(=O)NCCCCN(CC(=O)NC(C2=CC=C(C=C2)O)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/C44H47N5O16S/c1-22(50)62-30-13-9-11-28(35(30)64-24(3)52)38(56)45-19-7-8-20-48(40(58)29-12-10-14-31(63-23(2)51)36(29)65-25(4)53)21-32(55)46-33(26-15-17-27(54)18-16-26)39(57)47-34-41(59)49-37(43(60)61)44(5,6)66-42(34)49/h9-18,33-34,37,42,54H,7-8,19-21H2,1-6H3,(H,45,56)(H,46,55)(H,47,57)(H,60,61)/t33?,34-,37+,42-/m1/s1
SMILES: CN(C)C1=NC(=NC2=C1SC(=O)N2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
InChI: InChI=1S/C12H17N5O5S/c1-16(2)8-7-9(15-11(13)14-8)17(12(21)23-7)10-6(20)5(19)4(3-18)22-10/h4-6,10,18-20H,3H2,1-2H3,(H2,13,14,15)/t4-,5-,6-,10-/m1/s1
SMILES: C1[C@@H]2C[C@H]3[C@H]1[C@H]([C@@H]2C(=O)NC4=CC=C(C=C4)OC5=CC=C(C=C5)Cl)C(=O)O3
InChI: InChI=1S/C21H18ClNO4/c22-12-1-5-14(6-2-12)26-15-7-3-13(4-8-15)23-20(24)18-11-9-16-17(10-11)27-21(25)19(16)18/h1-8,11,16-19H,9-10H2,(H,23,24)/t11-,16+,17+,18-,19-/m1/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)CNC(=O)C(Cl)(Cl)Cl)CN(C)[C@@H](C)[C@@H](C4=CC=CC=C4)O
InChI: InChI=1S/C32H37Cl3N2O5/c1-20-27(18-37(3)21(2)28(39)24-7-5-4-6-8-24)41-30(42-29(20)25-13-11-23(19-38)12-14-25)26-15-9-22(10-16-26)17-36-31(40)32(33,34)35/h4-16,20-21,27-30,38-39H,17-19H2,1-3H3,(H,36,40)/t20-,21-,27+,28-,29+,30+/m0/s1
SMILES: CCCC[Sn](CCCC)(CCCC)C/C=C/[C@@H]1[C@H]([C@@H]2[C@H](O1)OC(O2)(C)C)OCC3=CC=CC=C3
InChI: InChI=1S/C17H21O4.3C4H9.Sn/c1-4-8-13-14(18-11-12-9-6-5-7-10-12)15-16(19-13)21-17(2,3)20-15;3*1-3-4-2;/h4-10,13-16H,1,11H2,2-3H3;3*1,3-4H2,2H3;/b8-4+;;;;/t13-,14-,15-,16-;;;;/m1..../s1
SMILES: C1=CC=C(C=C1)C2=C([C@@H]3[C@@H]4[C@H]([C@H]2O3)C(=O)OC4=O)C5=CC=CC=C5
InChI: InChI=1S/C20H14O4/c21-19-15-16(20(22)24-19)18-14(12-9-5-2-6-10-12)13(17(15)23-18)11-7-3-1-4-8-11/h1-10,15-18H/t15-,16+,17+,18-
SMILES: C[C@@]12CC[C@@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O
InChI: InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17+,18-,19+,20-/m0/s1
SMILES: C[C@@]1(CCC(=C[C@H]1N(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](CC=C)O
InChI: InChI=1S/C19H37NO2Si/c1-10-11-17(21)19(5)13-12-15(14-16(19)20(6)7)22-23(8,9)18(2,3)4/h10,14,16-17,21H,1,11-13H2,2-9H3/t16-,17-,19+/m1/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN(CC3=CC=C(C=C3)OC(F)(F)F)C(=O)NC4=CC=C(C=C4)OC)O)C5=C(C=C(C[C@H](CC1)O)C=C5)C(=O)C6=CC(=C(C=C6)F)F)C
InChI: InChI=1S/C45H47F5N2O6/c1-28-5-4-21-43(2)38(36-18-9-30(23-33(53)13-6-28)24-37(36)41(54)31-10-19-39(46)40(47)25-31)20-22-44(43,56)27-52(42(55)51-32-11-16-34(57-3)17-12-32)26-29-7-14-35(15-8-29)58-45(48,49)50/h5,7-12,14-19,24-25,33,38,53,56H,4,6,13,20-23,26-27H2,1-3H3,(H,51,55)/t33-,38-,43-,44+/m0/s1
SMILES: C1=CC=C(C=C1)[C@@H]2[C@H](C2(Cl)Cl)C(=O)NC3=CC=C(C=C3)F
InChI: InChI=1S/C16H12Cl2FNO/c17-16(18)13(10-4-2-1-3-5-10)14(16)15(21)20-12-8-6-11(19)7-9-12/h1-9,13-14H,(H,20,21)/t13-,14+/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=CC=C(C7=CC=CC=C67)O)C(=O)C=C(C5=O)Br
InChI: InChI=1S/C34H26BrNO5/c1-2-17-7-9-18(10-8-17)36-33(40)23-12-11-22-24(30(23)34(36)41)15-25-31(28(38)16-26(35)32(25)39)29(22)21-13-14-27(37)20-6-4-3-5-19(20)21/h3-11,13-14,16,23-24,29-30,37H,2,12,15H2,1H3/t23-,24+,29-,30-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@@H]([C@@](CO1)(N2C=NC3=C2NC(=O)NC3=O)OC(=O)C)OC(=O)C
InChI: InChI=1S/C16H18N4O9/c1-7(21)26-4-10-12(28-8(2)22)16(5-27-10,29-9(3)23)20-6-17-11-13(20)18-15(25)19-14(11)24/h6,10,12H,4-5H2,1-3H3,(H2,18,19,24,25)/t10-,12+,16+/m1/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=C(C=CC(=C5)OC(F)(F)F)O)C(=O)N(C4=O)C6CCN(CC6)CC7=CC=CC=C7)C(=O)N(C2=O)C8=CC(=C(C=C8)F)Cl
InChI: InChI=1S/C40H36ClF4N3O6/c1-39-29(36(51)48(38(39)53)23-7-11-31(42)30(41)17-23)19-27-25(34(39)28-18-24(8-12-32(28)49)54-40(43,44)45)9-10-26-33(27)37(52)47(35(26)50)22-13-15-46(16-14-22)20-21-5-3-2-4-6-21/h2-9,11-12,17-18,22,26-27,29,33-34,49H,10,13-16,19-20H2,1H3/t26-,27+,29-,33-,34+,39+/m0/s1
SMILES: C[C@H]1[C@](NC(=N1)C2=CN(C(=O)C=C2)C)(C3=CC=C(C=C3)F)C4=CN=C(C=C4)C(F)(F)F
InChI: InChI=1S/C22H18F4N4O/c1-13-21(15-4-7-17(23)8-5-15,16-6-9-18(27-11-16)22(24,25)26)29-20(28-13)14-3-10-19(31)30(2)12-14/h3-13H,1-2H3,(H,28,29)/t13-,21-/m0/s1
SMILES: CC(=O)O[C@H]1C=C2[C@H]([C@H]3[C@@H]1OC(O3)(C)C)N(C(=O)C4=C(C5=C(C=C24)OCO5)O)C
InChI: InChI=1S/C20H21NO8/c1-8(22)27-12-6-10-9-5-11-16(26-7-25-11)15(23)13(9)19(24)21(4)14(10)18-17(12)28-20(2,3)29-18/h5-6,12,14,17-18,23H,7H2,1-4H3/t12-,14+,17+,18-/m0/s1
SMILES: CCCNC(=O)NCCCCC(C)(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)OCO5
InChI: InChI=1S/C36H52N4O10S/c1-4-16-37-34(42)38-17-9-8-15-36(2,3)23-40(51(44,45)26-12-13-30-31(20-26)49-24-48-30)21-29(41)28(19-25-10-6-5-7-11-25)39-35(43)50-32-22-47-33-27(32)14-18-46-33/h5-7,10-13,20,27-29,32-33,41H,4,8-9,14-19,21-24H2,1-3H3,(H,39,43)(H2,37,38,42)/t27-,28-,29+,32-,33+/m0/s1
SMILES: C1CO[C@H]([C@H]1O)[C@H](CC2=CC=CC=C2)N(CC3=CC=CC=C3)CC4=CC=CC=C4
InChI: InChI=1S/C26H29NO2/c28-25-16-17-29-26(25)24(18-21-10-4-1-5-11-21)27(19-22-12-6-2-7-13-22)20-23-14-8-3-9-15-23/h1-15,24-26,28H,16-20H2/t24-,25-,26-/m0/s1
SMILES: C[C@@]12CC[C@H]3[C@@H]([C@@H]1C[C@@](C2)(C#C)O)CC=C4[C@@]3(CC[C@@H](C4)O)C
InChI: InChI=1S/C21H30O2/c1-4-21(23)12-18-16-6-5-14-11-15(22)7-10-20(14,3)17(16)8-9-19(18,2)13-21/h1,5,15-18,22-23H,6-13H2,2-3H3/t15-,16-,17-,18-,19-,20-,21+/m0/s1
SMILES: COC1=CC(=CC2=C1O[C@H]3[C@@H]2C(=C[C@H]([C@@H]3O)N(CC(F)(F)F)C(=O)C4CCC4)C(=O)NCCO)CO
InChI: InChI=1S/C24H29F3N2O7/c1-35-17-8-12(10-31)7-14-18-15(22(33)28-5-6-30)9-16(19(32)21(18)36-20(14)17)29(11-24(25,26)27)23(34)13-3-2-4-13/h7-9,13,16,18-19,21,30-32H,2-6,10-11H2,1H3,(H,28,33)/t16-,18+,19+,21+/m1/s1
SMILES: C[C@@]12CC[C@@H](C1(C)C)[C@@H]3[C@H]2OC(=N3)C[Se]C
InChI: InChI=1S/C13H21NOSe/c1-12(2)8-5-6-13(12,3)11-10(8)14-9(15-11)7-16-4/h8,10-11H,5-7H2,1-4H3/t8-,10-,11-,13+/m1/s1
SMILES: C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI: InChI=1S/C41H66O13/c1-36(2)13-15-41(35(49)50)16-14-39(5)21(22(41)17-36)7-8-26-37(3)11-10-27(38(4,20-43)25(37)9-12-40(26,39)6)53-34-32(28(45)23(44)19-51-34)54-33-31(48)30(47)29(46)24(18-42)52-33/h7,22-34,42-48H,8-20H2,1-6H3,(H,49,50)/t22-,23+,24+,25+,26+,27-,28-,29+,30-,31+,32+,33+,34-,37-,38-,39+,40+,41-/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)CNC(=O)C(Cl)(Cl)Cl)CSC5=CC=CC=N5
InChI: InChI=1S/C33H31Cl3N2O4S/c1-21-28(20-43-29-7-2-3-16-37-29)41-31(42-30(21)25-10-8-22(19-39)9-11-25)26-14-12-24(13-15-26)27-6-4-5-23(17-27)18-38-32(40)33(34,35)36/h2-17,21,28,30-31,39H,18-20H2,1H3,(H,38,40)/t21-,28+,30+,31+/m0/s1
SMILES: CC[C@@]1([C@@H]([C@H](C(O[C@@H]1C(=O)OC)OC2=C(C=C(C=C2I)CC(C(=O)O)NC(=O)C(F)(F)F)I)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C26H28F3I2NO13/c1-6-25(45-12(4)35)19(42-11(3)34)18(41-10(2)33)23(44-20(25)22(38)40-5)43-17-14(30)7-13(8-15(17)31)9-16(21(36)37)32-24(39)26(27,28)29/h7-8,16,18-20,23H,6,9H2,1-5H3,(H,32,39)(H,36,37)/t16?,18-,19-,20-,23?,25+/m1/s1
SMILES: CCCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@H]4C(=O)N(C(=O)[C@]4([C@H]3C5=C(C=C(C=C5)O)Cl)C6=CC=C(C=C6)OC)NC7=C(C=C(C=C7)Cl)Cl
InChI: InChI=1S/C36H32Cl3N3O6/c1-3-14-41-32(44)24-12-11-22-25(30(24)34(41)46)17-26-33(45)42(40-29-13-6-19(37)15-28(29)39)35(47)36(26,18-4-8-21(48-2)9-5-18)31(22)23-10-7-20(43)16-27(23)38/h4-11,13,15-16,24-26,30-31,40,43H,3,12,14,17H2,1-2H3/t24-,25+,26-,30-,31+,36+/m0/s1
SMILES: CC(=O)[C@@H]1[C@@H]2[C@H]([C@H]3[NH+]1C=CC4=CC=CC=C34)C(=O)N(C2=O)C5=CC=C(C=C5)C(=O)C
InChI: InChI=1S/C24H20N2O4/c1-13(27)15-7-9-17(10-8-15)26-23(29)19-20(24(26)30)22-18-6-4-3-5-16(18)11-12-25(22)21(19)14(2)28/h3-12,19-22H,1-2H3/p+1/t19-,20+,21+,22-/m0/s1
SMILES: C[C@@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)OC(=O)OC5CCC6(CC7CCC6(C5(C)C)OO7)C)C)C
InChI: InChI=1S/C41H66O5/c1-26(2)10-9-11-27(3)32-14-15-33-31-13-12-28-24-29(16-21-39(28,7)34(31)18-22-40(32,33)8)43-36(42)44-35-19-20-38(6)25-30-17-23-41(38,46-45-30)37(35,4)5/h12,26-27,29-35H,9-11,13-25H2,1-8H3/t27-,29?,30?,31-,32+,33-,34-,35?,38?,39-,40+,41?/m0/s1
SMILES: CC/C=C/C[C@@H]([C@H]1C[C@H]([C@H](O1)C/C=C/C#C)OC(=O)C)Br
InChI: InChI=1S/C17H23BrO3/c1-4-6-8-10-14(18)16-12-17(20-13(3)19)15(21-16)11-9-7-5-2/h2,6-9,14-17H,4,10-12H2,1,3H3/b8-6+,9-7+/t14-,15+,16+,17+/m0/s1
SMILES: CCO/N=C(\C1=NSC(=N1)N)/C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=C(C=C4)NC(=O)NCCN)C(=O)[O-]
InChI: InChI=1S/C22H26N10O6S2/c1-2-38-29-13(16-28-21(24)40-30-16)17(33)27-14-18(34)32-15(20(35)36)11(10-39-19(14)32)9-31-7-3-12(4-8-31)26-22(37)25-6-5-23/h3-4,7-8,14,19H,2,5-6,9-10,23H2,1H3,(H5,24,25,27,28,30,33,35,36,37)/b29-13+/t14-,19-/m1/s1
SMILES: C[C@H]1C[C@@H]1C2=CC=C(O2)/C=C(\C#N)/C(=O)NC3=C(C(=CC=C3)Cl)Cl
InChI: InChI=1S/C18H14Cl2N2O2/c1-10-7-13(10)16-6-5-12(24-16)8-11(9-21)18(23)22-15-4-2-3-14(19)17(15)20/h2-6,8,10,13H,7H2,1H3,(H,22,23)/b11-8+/t10-,13-/m0/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@](O[C@H]1[C@@H](C)COC)([C@@H](C)C(=O)OCC2=CC=CC=C2)O)OC)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C27H46O7Si/c1-18(16-30-7)22-19(2)23(34-35(9,10)26(4,5)6)24(31-8)27(29,33-22)20(3)25(28)32-17-21-14-12-11-13-15-21/h11-15,18-20,22-24,29H,16-17H2,1-10H3/t18-,19+,20-,22-,23-,24+,27+/m0/s1
SMILES: C1[C@H]2[C@H](CS1(=O)=O)SC(=NC(=O)CC#N)N2C3=CC=CC=C3
InChI: InChI=1S/C14H13N3O3S2/c15-7-6-13(18)16-14-17(10-4-2-1-3-5-10)11-8-22(19,20)9-12(11)21-14/h1-5,11-12H,6,8-9H2/t11-,12-/m0/s1
SMILES: CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)F)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI: InChI=1S/C33H39FN2O5/c1-33(2,3)41-32(40)35-27(18-21-9-5-4-6-10-21)28(37)20-24(17-22-13-15-25(34)16-14-22)31(39)36-30-26-12-8-7-11-23(26)19-29(30)38/h4-16,24,27-30,37-38H,17-20H2,1-3H3,(H,35,40)(H,36,39)/t24-,27+,28+,29-,30+/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)C[NH+](C)CC(=O)NC2=CC=C(C=C2)OC(F)(F)F
InChI: InChI=1S/C19H26F3N3O3/c1-13-5-3-4-6-16(13)24-18(27)12-25(2)11-17(26)23-14-7-9-15(10-8-14)28-19(20,21)22/h7-10,13,16H,3-6,11-12H2,1-2H3,(H,23,26)(H,24,27)/p+1/t13-,16-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C=C3C4=C(CC[C@]([C@@H]4N=[N+]=[N-])(C)C=C)C(C5=C3C2=CC=C5)(C)C
InChI: InChI=1S/C27H28N4O2S/c1-6-27(5)15-14-21-24(25(27)29-30-28)19-16-31(34(32,33)18-12-10-17(2)11-13-18)22-9-7-8-20(23(19)22)26(21,3)4/h6-13,16,25H,1,14-15H2,2-5H3/t25-,27+/m1/s1
SMILES: COCOC1=CC=C(C=C1)C(CC[C@@H]2[C@H](N(C2=O)C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC)O
InChI: InChI=1S/C28H31NO6/c1-32-18-35-24-12-4-19(5-13-24)26(30)17-16-25-27(20-6-10-22(33-2)11-7-20)29(28(25)31)21-8-14-23(34-3)15-9-21/h4-15,25-27,30H,16-18H2,1-3H3/t25-,26?,27-/m1/s1