EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@]12CCC3C([C@@H]1CC[C@@H]2CC(=O)NC4=NC=CC=N4)CC(=C5[C@@]3(CCC(=O)N5C)C)Cl
InChI: InChI=1S/C25H33ClN4O2/c1-24-9-7-18-16(14-19(26)22-25(18,2)10-8-21(32)30(22)3)17(24)6-5-15(24)13-20(31)29-23-27-11-4-12-28-23/h4,11-12,15-18H,5-10,13-14H2,1-3H3,(H,27,28,29,31)/t15-,16?,17+,18?,24-,25-/m1/s1
SMILES: CC1(COC(=O)[C@@H]1OC(=O)C=CC2=CC=CC(=C2)CN3[C@H]4C(=O)O[C@@H]5C[C@]4([C@H](O3)[C@@H]6[C@H]5OCO6)C(=O)NCC7=CC(=CC=C7)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)CO)C
InChI: InChI=1S/C43H51N3O14/c1-41(2,3)59-31(49)15-13-28(21-47)45-37(50)27-11-7-9-25(17-27)19-44-40(53)43-18-29-32-33(56-23-55-32)35(43)60-46(34(43)38(51)57-29)20-26-10-6-8-24(16-26)12-14-30(48)58-36-39(52)54-22-42(36,4)5/h6-12,14,16-17,28-29,32-36,47H,13,15,18-23H2,1-5H3,(H,44,53)(H,45,50)/t28-,29+,32-,33-,34-,35+,36-,43-/m0/s1
SMILES: CC1=CC2=C(C=C1)N([C@H]3[C@@H]2CN(CC3)C)C(=O)C4=CC=CC=C4F
InChI: InChI=1S/C20H21FN2O/c1-13-7-8-18-15(11-13)16-12-22(2)10-9-19(16)23(18)20(24)14-5-3-4-6-17(14)21/h3-8,11,16,19H,9-10,12H2,1-2H3/t16-,19-/m1/s1
SMILES: CCCCC1([C@@H]([C@@H](C2=C(C=CC(=C2)N(C)C)S(=O)(=O)N1)C3=CC=C(C=C3)OCCOCCOCC[N+](CC)(CC)CC)[O-])CCCC
InChI: InChI=1S/C37H61N3O6S/c1-8-13-21-37(22-14-9-2)36(41)35(33-29-31(39(6)7)17-20-34(33)47(42,43)38-37)30-15-18-32(19-16-30)46-28-27-45-26-25-44-24-23-40(10-3,11-4)12-5/h15-20,29,35-36,38H,8-14,21-28H2,1-7H3/t35-,36-/m1/s1
SMILES: C1C=C[C@H]2[C@@H]1N=C3N2C4=C(C=NN4CC5=CC=CC=C5)C(=O)N3C6=CC=CC=C6
InChI: InChI=1S/C23H19N5O/c29-22-18-14-24-26(15-16-8-3-1-4-9-16)21(18)28-20-13-7-12-19(20)25-23(28)27(22)17-10-5-2-6-11-17/h1-11,13-14,19-20H,12,15H2/t19-,20+/m1/s1
SMILES: CC1=C(C=C(C=C1)NCN2C(=O)[C@@H]3[C@@H]4C[C@H]([C@@H]3C2=O)C=C4)C
InChI: InChI=1S/C18H20N2O2/c1-10-3-6-14(7-11(10)2)19-9-20-17(21)15-12-4-5-13(8-12)16(15)18(20)22/h3-7,12-13,15-16,19H,8-9H2,1-2H3/t12-,13+,15+,16-
SMILES: CCON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OCCN5CC5)CCCCO)CCCCO)OCC=C)N(C)C(=O)OCCCl
InChI: InChI=1S/C37H54ClN3O8/c1-4-20-47-37-33(40(3)36(44)46-21-14-38)25-31(39-48-5-2)29-23-26(10-6-8-18-42)28(11-7-9-19-43)34(35(29)37)30-24-27(12-13-32(30)49-37)45-22-17-41-15-16-41/h4,12-13,23-24,26,28,33-35,42-43H,1,5-11,14-22,25H2,2-3H3/t26-,28+,33-,34+,35+,37+/m0/s1
SMILES: C1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)Br
InChI: InChI=1S/C21H17BrN2O3/c22-14-7-9-15(10-8-14)23-19(25)13-5-11-16(12-6-13)24-20(26)17-3-1-2-4-18(17)21(24)27/h1-2,5-12,17-18H,3-4H2,(H,23,25)/t17-,18+
SMILES: CC(C)(C)ON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OC5=CC6=CC=CC=C6C=C5)CCCCO)CCCCO)OCC=C)N(C)C(=O)C=CC7=CC=C(C=C7)[N+](=O)[O-]
InChI: InChI=1S/C51H59N3O9/c1-6-29-60-51-46(53(5)47(57)26-19-34-17-21-38(22-18-34)54(58)59)33-44(52-63-50(2,3)4)42-31-37(15-9-11-27-55)41(16-10-12-28-56)48(49(42)51)43-32-40(24-25-45(43)62-51)61-39-23-20-35-13-7-8-14-36(35)30-39/h6-8,13-14,17-26,30-32,37,41,46,48-49,55-56H,1,9-12,15-16,27-29,33H2,2-5H3/t37-,41+,46-,48+,49+,51+/m0/s1
SMILES: C[C@@H]1[C@H](OC2(O1)CCC[C@H]3[C@@]2(CC=C(C3)C)C)C
InChI: InChI=1S/C16H26O2/c1-11-7-9-15(4)14(10-11)6-5-8-16(15)17-12(2)13(3)18-16/h7,12-14H,5-6,8-10H2,1-4H3/t12-,13-,14-,15+/m1/s1
SMILES: C1C2=CC=CC=C2COP(=O)(O1)O[C@@H]3[C@H](C([C@H]([C@@H](C3OC(=O)C4=CC=CC=C4)OP5(=O)OCC6=CC=CC=C6CO5)OP7(=O)OCC8=CC=CC=C8CO7)OP9(=O)OCC1=CC=CC=C1CO9)OP1(=O)OCC2=CC=CC=C2CO1
InChI: InChI=1S/C53H51O22P5/c54-53(36-14-2-1-3-15-36)70-47-48(71-76(55)60-26-37-16-4-5-17-38(37)27-61-76)50(73-78(57)64-30-41-20-8-9-21-42(41)31-65-78)52(75-80(59)68-34-45-24-12-13-25-46(45)35-69-80)51(74-79(58)66-32-43-22-10-11-23-44(43)33-67-79)49(47)72-77(56)62-28-39-18-6-7-19-40(39)29-63-77/h1-25,47-52H,26-35H2/t47?,48-,49+,50+,51-,52?
SMILES: CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C3=CC=CO3)SC1)C(=O)O
InChI: InChI=1S/C15H14N2O7S/c1-7(18)24-5-8-6-25-14-10(13(20)17(14)11(8)15(21)22)16-12(19)9-3-2-4-23-9/h2-4,10,14H,5-6H2,1H3,(H,16,19)(H,21,22)/t10-,14-/m1/s1
SMILES: CCOC(=O)C1=C(N=NN1C[C@@H]2[C@H]([C@@H]([C@H](N2)CO)O)O)C(F)(F)F
InChI: InChI=1S/C12H17F3N4O5/c1-2-24-11(23)7-10(12(13,14)15)17-18-19(7)3-5-8(21)9(22)6(4-20)16-5/h5-6,8-9,16,20-22H,2-4H2,1H3/t5-,6-,8-,9-/m1/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN(CC3=CC=CC4=CC=CC=C43)C(=O)NC(C)C)O)C5=C(C=C(C[C@H](CC1)O)C=C5)C(=O)C6=CC=C(C=C6)OC)C
InChI: InChI=1S/C45H54N2O5/c1-30(2)46-43(50)47(28-35-13-8-12-33-11-6-7-14-38(33)35)29-45(51)25-23-41-39-22-16-32(26-36(48)19-15-31(3)10-9-24-44(41,45)4)27-40(39)42(49)34-17-20-37(52-5)21-18-34/h6-8,10-14,16-18,20-22,27,30,36,41,48,51H,9,15,19,23-26,28-29H2,1-5H3,(H,46,50)/t36-,41-,44-,45+/m0/s1
SMILES: C/C(=C\COCC1=CC=C(C=C1)C(C)(C)C)/[C@@H]2[C@H]([C@@H]([C@@H](O2)OC3=C(C=C(C=C3)/C=C(\C)/C(=O)N[C@H]4[C@H]([C@@H]5CCC[C@@H]5[C@@H]([C@H]4O)O)O)O)O)O
InChI: InChI=1S/C38H51NO10/c1-20(15-16-47-19-22-9-12-24(13-10-22)38(3,4)5)35-33(44)34(45)37(49-35)48-28-14-11-23(18-27(28)40)17-21(2)36(46)39-29-30(41)25-7-6-8-26(25)31(42)32(29)43/h9-15,17-18,25-26,29-35,37,40-45H,6-8,16,19H2,1-5H3,(H,39,46)/b20-15+,21-17+/t25-,26+,29+,30+,31+,32+,33+,34+,35-,37-/m1/s1
SMILES: CC1=CC=CC=C1CN2[C@H]3[C@@H](C(=O)N(C3=O)C4=CC=C(C=C4)F)N=N2
InChI: InChI=1S/C18H15FN4O2/c1-11-4-2-3-5-12(11)10-22-16-15(20-21-22)17(24)23(18(16)25)14-8-6-13(19)7-9-14/h2-9,15-16H,10H2,1H3/t15-,16-/m0/s1
SMILES: C1CC[C@]23[C@H](C1)CC[C@](O[C@H]2OCC4=CC=CC=C4)(OO3)C5=CC=C(C=C5)C(=O)O
InChI: InChI=1S/C24H26O6/c25-21(26)18-9-11-20(12-10-18)24-15-13-19-8-4-5-14-23(19,29-30-24)22(28-24)27-16-17-6-2-1-3-7-17/h1-3,6-7,9-12,19,22H,4-5,8,13-16H2,(H,25,26)/t19-,22-,23+,24+/m1/s1
SMILES: C1CC[C@H]([C@@H](C1)CC2=CC=CO2)NC(=O)[C@H](CC3=CC(=C(C=C3)O)[N+](=O)[O-])N4C(=O)C5=CC=CC=C5C4=O
InChI: InChI=1S/C28H27N3O7/c32-25-12-11-17(14-23(25)31(36)37)15-24(30-27(34)20-8-2-3-9-21(20)28(30)35)26(33)29-22-10-4-1-6-18(22)16-19-7-5-13-38-19/h2-3,5,7-9,11-14,18,22,24,32H,1,4,6,10,15-16H2,(H,29,33)/t18-,22+,24-/m0/s1
SMILES: C1=CC=C2C(=C1)C(=O)[C@H]([C@@H](O2)C3=CC=C(C=C3)[N+](=O)[O-])[Tl]
InChI: InChI=1S/C15H10NO4.Tl/c17-13-9-15(20-14-4-2-1-3-12(13)14)10-5-7-11(8-6-10)16(18)19;/h1-9,15H;/t15-;/m1./s1
SMILES: COC(=O)[C@H]1[C@@H](C2([C@H]3N1C4=CC=CC=C4C=C3)C(=O)C5=CC=CC=C5C2=O)C6=CC=CC=C6F
InChI: InChI=1S/C28H20FNO4/c1-34-27(33)24-23(19-11-5-6-12-20(19)29)28(25(31)17-9-3-4-10-18(17)26(28)32)22-15-14-16-8-2-7-13-21(16)30(22)24/h2-15,22-24H,1H3/t22-,23-,24+/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@H](COC(=O)C)OC(=O)C)OC(=O)C)(C(=O)OC)Cl)OC(=O)C
InChI: InChI=1S/C20H28ClNO12/c1-9(23)22-16-14(31-11(3)25)7-20(21,19(28)29-6)34-18(16)17(33-13(5)27)15(32-12(4)26)8-30-10(2)24/h14-18H,7-8H2,1-6H3,(H,22,23)/t14-,15-,16+,17+,18+,20-/m0/s1
SMILES: C1[C@@H]2[C@H]3[C@@H]([C@@H]4[C@]1([C@H](C(=O)O2)N(O4)CC5=CC(=CC=C5)I)C(=O)NCC6=CC(=CC=C6)C(=O)NCCO)OCO3
InChI: InChI=1S/C27H28IN3O8/c28-18-6-2-4-16(10-18)13-31-22-25(34)38-19-11-27(22,23(39-31)21-20(19)36-14-37-21)26(35)30-12-15-3-1-5-17(9-15)24(33)29-7-8-32/h1-6,9-10,19-23,32H,7-8,11-14H2,(H,29,33)(H,30,35)/t19-,20+,21+,22+,23-,27+/m1/s1
SMILES: C1=CC=C(C=C1)OC[C@H]2[C@H](C(C(N(S(=O)(=O)N2CC3=CC=C(C=C3)C4=CC=CS4)CC5=CC=C(C=C5)C6=CC=CS6)COC7=CC=CC=C7)O)O
InChI: InChI=1S/C40H38N2O6S3/c43-39-35(27-47-33-9-3-1-4-10-33)41(25-29-15-19-31(20-16-29)37-13-7-23-49-37)51(45,46)42(36(40(39)44)28-48-34-11-5-2-6-12-34)26-30-17-21-32(22-18-30)38-14-8-24-50-38/h1-24,35-36,39-40,43-44H,25-28H2/t35-,36?,39+,40?/m0/s1
SMILES: C[C@]12CC(=O)[C@@H]3C[C@]1([C@@]3(CO2)CO[Si](C)(C)C(C)(C)C)O
InChI: InChI=1S/C16H28O4Si/c1-13(2,3)21(5,6)20-10-15-9-19-14(4)8-12(17)11(15)7-16(14,15)18/h11,18H,7-10H2,1-6H3/t11-,14-,15-,16-/m0/s1
SMILES: CCC[C@@H]1[C@H]2[C@@H](C(=O)N(C2=O)C3=CC=CC=C3[N+](=O)[O-])ON1C4=CC=CC=C4
InChI: InChI=1S/C20H19N3O5/c1-2-8-16-17-18(28-22(16)13-9-4-3-5-10-13)20(25)21(19(17)24)14-11-6-7-12-15(14)23(26)27/h3-7,9-12,16-18H,2,8H2,1H3/t16-,17+,18+/m1/s1
SMILES: CCOC(=O)[C@H]1[C@@H]([C@H]([C@H](N1)C2=CC=CC=C2)C(=O)C)[C@@H](CO)OCC3=CC=CC=C3
InChI: InChI=1S/C24H29NO5/c1-3-29-24(28)23-21(19(14-26)30-15-17-10-6-4-7-11-17)20(16(2)27)22(25-23)18-12-8-5-9-13-18/h4-13,19-23,25-26H,3,14-15H2,1-2H3/t19-,20-,21-,22-,23-/m1/s1
SMILES: CCOC(=O)[C@@H]1C[C@@H](C(=O)[C@@H]([C@]1(C2=C(OC=C2)[Si](C)(C)C)O)OCC3=CC=C(C=C3)OC)C
InChI: InChI=1S/C25H34O7Si/c1-7-30-23(27)20-14-16(2)21(26)22(32-15-17-8-10-18(29-3)11-9-17)25(20,28)19-12-13-31-24(19)33(4,5)6/h8-13,16,20,22,28H,7,14-15H2,1-6H3/t16-,20-,22-,25+/m0/s1
SMILES: CCCC[C@@H]1N[C@@H](CS1)C(=O)[NH2+][C@H]2CO[C@H]3[C@@H]2OC[C@@H]3O[N+](=O)[O-].[Cl-]
InChI: InChI=1S/C14H23N3O6S.ClH/c1-2-3-4-11-15-9(7-24-11)14(18)16-8-5-21-13-10(23-17(19)20)6-22-12(8)13;/h8-13,15H,2-7H2,1H3,(H,16,18);1H/t8-,9-,10-,11+,12+,13+;/m0./s1
SMILES: C[C@@]1([C@H]2CC[C@H](C2)C1(C)C)NC(=O)C[NH+]3CC[NH+](CC3)CC4=CC=CC=C4
InChI: InChI=1S/C23H35N3O/c1-22(2)19-9-10-20(15-19)23(22,3)24-21(27)17-26-13-11-25(12-14-26)16-18-7-5-4-6-8-18/h4-8,19-20H,9-17H2,1-3H3,(H,24,27)/p+2/t19-,20+,23+/m1/s1
SMILES: C[C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)NC2=CC=C(C=C2)Cl)O)O)O
InChI: InChI=1S/C12H16ClNO4/c1-6-9(15)10(16)11(17)12(18-6)14-8-4-2-7(13)3-5-8/h2-6,9-12,14-17H,1H3/t6-,9+,10+,11+,12-/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CCCC[C@]34C)C
InChI: InChI=1S/C27H44/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h11-13,19-20,22-25H,6-10,14-18H2,1-5H3/t20-,22+,23-,24+,25+,26+,27-/m1/s1
SMILES: C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)Cl)C(=S)N
InChI: InChI=1S/C9H12ClN3O4S/c10-7-4(8(11)18)12-2-13(7)9-6(16)5(15)3(1-14)17-9/h2-3,5-6,9,14-16H,1H2,(H2,11,18)/t3-,5-,6-,9-/m1/s1
SMILES: CC(C)(C)OC(=O)N[C@H]1[C@@H]2N(C1=O)C(=C(CS2)CN3C=C[N+](=N3)C)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5.[I-]
InChI: InChI=1S/C29H31N5O5S.HI/c1-29(2,3)39-28(37)30-22-25(35)34-23(21(18-40-26(22)34)17-33-16-15-32(4)31-33)27(36)38-24(19-11-7-5-8-12-19)20-13-9-6-10-14-20;/h5-16,22,24,26H,17-18H2,1-4H3;1H/t22-,26-;/m1./s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2CCCCC2)N3C(=O)C4=CC=CC=C4C3=O)OC(=O)C)OC(=O)C
InChI: InChI=1S/C26H31NO10/c1-14(28)33-13-20-22(34-15(2)29)23(35-16(3)30)21(26(37-20)36-17-9-5-4-6-10-17)27-24(31)18-11-7-8-12-19(18)25(27)32/h7-8,11-12,17,20-23,26H,4-6,9-10,13H2,1-3H3/t20-,21-,22-,23-,26-/m1/s1
SMILES: COC1=CC=C(C=C1)C2=NNC(=C2)C(=O)NNC(=S)N[C@@H]3C[C@H]4CC[C@H]3C4
InChI: InChI=1S/C19H23N5O2S/c1-26-14-6-4-12(5-7-14)16-10-17(22-21-16)18(25)23-24-19(27)20-15-9-11-2-3-13(15)8-11/h4-7,10-11,13,15H,2-3,8-9H2,1H3,(H,21,22)(H,23,25)(H2,20,24,27)/t11-,13-,15+/m0/s1
SMILES: CC1=C[C@H]2[C@@]3([C@H]([C@H](N2C4=CC=CC=C14)C(=O)C5=CC=C(C=C5)[N+](=O)[O-])C(=O)C6=CC=CO6)C7=CC=CC=C7NC3=O
InChI: InChI=1S/C32H23N3O6/c1-18-17-26-32(22-8-3-4-9-23(22)33-31(32)38)27(30(37)25-11-6-16-41-25)28(34(26)24-10-5-2-7-21(18)24)29(36)19-12-14-20(15-13-19)35(39)40/h2-17,26-28H,1H3,(H,33,38)/t26-,27+,28-,32+/m0/s1
SMILES: CN(C)C1=C(C=C(C=C1[N+](=O)[O-])N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@H]5C(=O)C(=CC(=O)[C@]5([C@H]4C6=C(C=C(C=C6)O)Cl)C7=CC=CC=C7)C8=CC=CC=C8)[N+](=O)[O-]
InChI: InChI=1S/C42H33ClN4O9/c1-44(2)38-33(46(53)54)17-24(18-34(38)47(55)56)45-40(51)28-16-15-26-30(36(28)41(45)52)20-31-39(50)29(22-9-5-3-6-10-22)21-35(49)42(31,23-11-7-4-8-12-23)37(26)27-14-13-25(48)19-32(27)43/h3-15,17-19,21,28,30-31,36-37,48H,16,20H2,1-2H3/t28-,30+,31-,36-,37+,42-/m0/s1
SMILES: COC[C@@H]1[C@H]([C@@H]([C@H]([C@@](O1)(C#CC2=CC=CC=C2)C#N)OC)OC)OC
InChI: InChI=1S/C19H23NO5/c1-21-12-15-16(22-2)17(23-3)18(24-4)19(13-20,25-15)11-10-14-8-6-5-7-9-14/h5-9,15-18H,12H2,1-4H3/t15-,16-,17+,18-,19-/m1/s1
SMILES: CC(=O)O[C@@H]1[C@H](CO[C@H]2[C@@H]1O[C@@](C2)(C[C@@H](C(=O)OC)NC(=O)OC(C)(C)C)C(=O)OC)OC(=O)C(C)(C)C
InChI: InChI=1S/C25H39NO12/c1-13(27)35-17-16(36-20(29)23(2,3)4)12-34-15-11-25(21(30)33-9,37-18(15)17)10-14(19(28)32-8)26-22(31)38-24(5,6)7/h14-18H,10-12H2,1-9H3,(H,26,31)/t14-,15+,16-,17+,18-,25+/m0/s1
SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CN(C3=C2[C@@H]4C[C@](C3=O)(C[C@H]([C@@H]4C)O[Si](C)(C)C(C)(C)C)OC)CCOC[Si](C)(C)C
InChI: InChI=1S/C31H56BNO6Si2/c1-21-22-17-31(35-9,18-24(21)37-41(13,14)28(2,3)4)27(34)26-25(22)23(32-38-29(5,6)30(7,8)39-32)19-33(26)15-16-36-20-40(10,11)12/h19,21-22,24H,15-18,20H2,1-14H3/t21-,22-,24-,31-/m1/s1
SMILES: CC(C)[C@H]1CC[C@@]([C@H]2[C@@H]1[C@H]3[C@@]4(CCC[C@@](O4)(C[C@@H]2O3)C)C)(C)OC(=O)C
InChI: InChI=1S/C22H36O4/c1-13(2)15-8-11-21(5,25-14(3)23)18-16-12-20(4)9-7-10-22(6,26-20)19(24-16)17(15)18/h13,15-19H,7-12H2,1-6H3/t15-,16+,17-,18-,19+,20-,21-,22+/m1/s1
SMILES: CC(C)[C@@]1(CC(=C[C@@H]1[Si](C)(C)C2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)O
InChI: InChI=1S/C22H38O2Si2/c1-17(2)22(23)16-18(24-26(8,9)21(3,4)5)15-20(22)25(6,7)19-13-11-10-12-14-19/h10-15,17,20,23H,16H2,1-9H3/t20-,22+/m0/s1
SMILES: CCN(CC)C1=CC=C(C=C1)[C@H]2[C@H]3CCCC[C@]3(CCN2C(=O)C4=CC(=C(C(=C4)OCC)OCC)OCC)O
InChI: InChI=1S/C32H46N2O5/c1-6-33(7-2)25-16-14-23(15-17-25)29-26-13-11-12-18-32(26,36)19-20-34(29)31(35)24-21-27(37-8-3)30(39-10-5)28(22-24)38-9-4/h14-17,21-22,26,29,36H,6-13,18-20H2,1-5H3/t26-,29+,32-/m1/s1
SMILES: COC(=O)[C@H]1[C@@H](C(=C(NC1=O)SC)C#N)C2=C(C=C(C=C2)Cl)Cl
InChI: InChI=1S/C15H12Cl2N2O3S/c1-22-15(21)12-11(8-4-3-7(16)5-10(8)17)9(6-18)14(23-2)19-13(12)20/h3-5,11-12H,1-2H3,(H,19,20)/t11-,12+/m1/s1
SMILES: C1CC[C@@H]2[C@H](C1)[NH2+][C@H](C(=O)N2)CC(=O)NC3=CC=C(C=C3)F
InChI: InChI=1S/C16H20FN3O2/c17-10-5-7-11(8-6-10)18-15(21)9-14-16(22)20-13-4-2-1-3-12(13)19-14/h5-8,12-14,19H,1-4,9H2,(H,18,21)(H,20,22)/p+1/t12-,13+,14-/m0/s1
SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)CC3=CC(=C(C=C3)O)O
InChI: InChI=1S/C14H14N2O5S/c15-10-12(19)16-11(14(20)21)7(5-22-13(10)16)3-6-1-2-8(17)9(18)4-6/h1-2,4,10,13,17-18H,3,5,15H2,(H,20,21)/t10-,13-/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)CCCC(=O)O)CN4[C@@H]5CCCC[C@@H]5CC[C@@H]4C(=O)NC(C)(C)C
InChI: InChI=1S/C39H55N3O7/c1-25-33(23-42-31-9-6-5-8-28(31)20-21-32(42)37(47)41-39(2,3)4)48-38(49-36(25)29-16-14-27(24-43)15-17-29)30-18-12-26(13-19-30)22-40-34(44)10-7-11-35(45)46/h12-19,25,28,31-33,36,38,43H,5-11,20-24H2,1-4H3,(H,40,44)(H,41,47)(H,45,46)/t25-,28+,31+,32+,33+,36+,38+/m0/s1
SMILES: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C\C6=CC(=C(C=C6)O)O)C)C
InChI: InChI=1S/C39H56O4/c1-24(2)26-15-18-36(5)21-22-38(7)27(34(26)36)11-13-31-37(6)19-17-32(35(3,4)30(37)16-20-39(31,38)8)43-33(42)14-10-25-9-12-28(40)29(41)23-25/h9-10,12,14,23,26-27,30-32,34,40-41H,1,11,13,15-22H2,2-8H3/b14-10-/t26-,27+,30-,31+,32-,34+,36+,37-,38+,39+/m0/s1
SMILES: C1C(CC2=CC=CC=C21)NC3=C4C(=NC=N3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)N
InChI: InChI=1S/C19H22N6O3/c20-14-16(27)13(7-26)28-19(14)25-9-23-15-17(21-8-22-18(15)25)24-12-5-10-3-1-2-4-11(10)6-12/h1-4,8-9,12-14,16,19,26-27H,5-7,20H2,(H,21,22,24)/t13-,14-,16-,19-/m1/s1
SMILES: CC1(CC2=C([C@H]([C@H](C(=S)N2)C#N)C3=CC=C(C=C3)Br)C(=O)C1)C
InChI: InChI=1S/C18H17BrN2OS/c1-18(2)7-13-16(14(22)8-18)15(12(9-20)17(23)21-13)10-3-5-11(19)6-4-10/h3-6,12,15H,7-8H2,1-2H3,(H,21,23)/t12-,15+/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)/C(=C/C2=CC(=C(C=C2)O)[N+](=O)[O-])/C#N
InChI: InChI=1S/C17H19N3O4/c1-11-4-2-3-5-14(11)19-17(22)13(10-18)8-12-6-7-16(21)15(9-12)20(23)24/h6-9,11,14,21H,2-5H2,1H3,(H,19,22)/b13-8+/t11-,14-/m0/s1
SMILES: C[C@H]1CC2=C([C@@H](CC(=O)N2)C3=C(C(=CC=C3)Cl)Cl)C(=O)[C@@H]1C(=O)OC
InChI: InChI=1S/C18H17Cl2NO4/c1-8-6-12-15(17(23)14(8)18(24)25-2)10(7-13(22)21-12)9-4-3-5-11(19)16(9)20/h3-5,8,10,14H,6-7H2,1-2H3,(H,21,22)/t8-,10-,14+/m0/s1
SMILES: CC(=C[C@@H]1C[C@H]([C@H](N1C(=O)OC(C)(C)C)C(=O)OC)C2=CC=CC=C2)C
InChI: InChI=1S/C21H29NO4/c1-14(2)12-16-13-17(15-10-8-7-9-11-15)18(19(23)25-6)22(16)20(24)26-21(3,4)5/h7-12,16-18H,13H2,1-6H3/t16-,17+,18+/m1/s1
SMILES: C[C@H]1C=C(C[C@@H]([C@@H]1C(=O)O)C(=O)N2CCN(CC2)C)C
InChI: InChI=1S/C15H24N2O3/c1-10-8-11(2)13(15(19)20)12(9-10)14(18)17-6-4-16(3)5-7-17/h8,11-13H,4-7,9H2,1-3H3,(H,19,20)/t11-,12-,13+/m0/s1
SMILES: C[C@]12CCCC=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3C[C@H](C4=O)F)C)O
InChI: InChI=1S/C19H27FO2/c1-18-8-4-3-5-11(18)6-7-12-13-9-14(20)17(22)19(13,2)10-15(21)16(12)18/h5,12-16,21H,3-4,6-10H2,1-2H3/t12-,13-,14+,15-,16+,18-,19-/m0/s1
SMILES: CN1C(=O)C2=C(N=C1S[C@H]3CS(=O)(=O)C[C@@H]3O)SC4=C2CCC4
InChI: InChI=1S/C14H16N2O4S3/c1-16-13(18)11-7-3-2-4-9(7)21-12(11)15-14(16)22-10-6-23(19,20)5-8(10)17/h8,10,17H,2-6H2,1H3/t8-,10-/m0/s1
SMILES: CO[C@H]1[C@@H]([C@H]([C@@H]([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)OCC7=CC=CC=C7)OCC8=CC=CC=C8)OCC9=CC=CC=C9
InChI: InChI=1S/C62H66O11/c1-63-61-59(69-42-51-33-19-7-20-34-51)57(67-40-49-29-15-5-16-30-49)56(66-39-48-27-13-4-14-28-48)54(72-61)45-71-62-60(70-43-52-35-21-8-22-36-52)58(68-41-50-31-17-6-18-32-50)55(65-38-47-25-11-3-12-26-47)53(73-62)44-64-37-46-23-9-2-10-24-46/h2-36,53-62H,37-45H2,1H3/t53-,54-,55+,56-,57+,58+,59-,60-,61-,62-/m1/s1
SMILES: CC(=O)N1C[C@@H]([C@@H]([C@@H]2[C@H]1[C@H]([C@H]([C@H](O2)CO)O)O)O)O
InChI: InChI=1S/C11H19NO7/c1-4(14)12-2-5(15)8(16)11-7(12)10(18)9(17)6(3-13)19-11/h5-11,13,15-18H,2-3H2,1H3/t5-,6+,7+,8-,9-,10+,11-/m0/s1
SMILES: C1CC[C@H]2CN(CC[C@H]2C1)C(=O)C[NH+]3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5
InChI: InChI=1S/C23H33N3O3/c27-23(26-8-7-19-3-1-2-4-20(19)15-26)16-25-11-9-24(10-12-25)14-18-5-6-21-22(13-18)29-17-28-21/h5-6,13,19-20H,1-4,7-12,14-17H2/p+2/t19-,20+/m1/s1
SMILES: CC1=CC=C(C=C1)S[C]2[CH][CH][CH][C]2[C@@H]3[C@@H](C(=O)N3C4=CC=C(C=C4)OC)OC5=CC=CC=C5
InChI: InChI=1S/C28H24NO3S/c1-19-11-17-23(18-12-19)33-25-10-6-9-24(25)26-27(32-22-7-4-3-5-8-22)28(30)29(26)20-13-15-21(31-2)16-14-20/h3-18,26-27H,1-2H3/t26-,27+/m1/s1
SMILES: CC1=CC2=C(S1)C3(C4(C2=O)C([C@@H]([C@@H](O4)C5=CC(=C(C=C5)Br)Br)C(=O)NC6=CC=C(C=C6)CNC(=O)C7=CC(=C(C=C7)C8=C9C=CC(=[N+](C)C)C=C9OC1=C8C=CC(=C1)N(C)C)C(=O)[O-])C(=O)O3)O
InChI: InChI=1S/C51H40Br2N4O10S/c1-24-18-35-44(58)50-42(49(63)67-51(50,64)45(35)68-24)41(43(66-50)26-9-17-36(52)37(53)20-26)47(60)55-28-10-6-25(7-11-28)23-54-46(59)27-8-14-31(34(19-27)48(61)62)40-32-15-12-29(56(2)3)21-38(32)65-39-22-30(57(4)5)13-16-33(39)40/h6-22,41-43,64H,23H2,1-5H3,(H2-,54,55,59,60,61,62)/t41-,42?,43-,50?,51?/m0/s1
SMILES: C[C@H]1CCC[C@@H]([C@H]1C)N2C[C@H](CC2=O)C(=O)NC3=C(C=CC(=C3)C(=O)OC)C
InChI: InChI=1S/C22H30N2O4/c1-13-6-5-7-19(15(13)3)24-12-17(11-20(24)25)21(26)23-18-10-16(22(27)28-4)9-8-14(18)2/h8-10,13,15,17,19H,5-7,11-12H2,1-4H3,(H,23,26)/t13-,15-,17-,19-/m0/s1
SMILES: C1CCC(C1)N2C(=O)[C@@H]3[C@@H](C2=O)C4(C(=O)C5=CC=CC=C5C4=O)O[C@@H]3C6=CC=CC=C6
InChI: InChI=1S/C25H21NO5/c27-21-16-12-6-7-13-17(16)22(28)25(21)19-18(20(31-25)14-8-2-1-3-9-14)23(29)26(24(19)30)15-10-4-5-11-15/h1-3,6-9,12-13,15,18-20H,4-5,10-11H2/t18-,19+,20-/m1/s1
SMILES: CC(=O)C1=CC=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@H]5C(=O)N(C(=O)[C@]5([C@H]4C=CC6=CC(=C(C=C6)O)OC)C)C7=CC=CC=C7
InChI: InChI=1S/C38H34N2O7/c1-21(41)23-11-13-25(14-12-23)39-34(43)27-16-15-26-28(33(27)36(39)45)20-30-35(44)40(24-7-5-4-6-8-24)37(46)38(30,2)29(26)17-9-22-10-18-31(42)32(19-22)47-3/h4-15,17-19,27-30,33,42H,16,20H2,1-3H3/t27-,28+,29-,30-,33-,38-/m0/s1
SMILES: CCNS(=O)(=O)C1=CC=C(C=C1)C(=O)N2CC[C@H]3CCCC[C@@H]3C2
InChI: InChI=1S/C18H26N2O3S/c1-2-19-24(22,23)17-9-7-15(8-10-17)18(21)20-12-11-14-5-3-4-6-16(14)13-20/h7-10,14,16,19H,2-6,11-13H2,1H3/t14-,16-/m1/s1
SMILES: C[C@@H]1CCCCC[C@@H]([C@@H]([C@@H](O1)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C22H48O4Si2/c1-17-15-13-12-14-16-18(25-27(8,9)21(2,3)4)19(20(23)24-17)26-28(10,11)22(5,6)7/h17-20,23H,12-16H2,1-11H3/t17-,18+,19+,20-/m1/s1
SMILES: CC1=C(C=CC(=N1)COC2=CC3=C(C=C2)OC[C@@H]([C@@H]3O)CC4=CN=CC=C4)[N+](=O)[O-]
InChI: InChI=1S/C22H21N3O5/c1-14-20(25(27)28)6-4-17(24-14)13-29-18-5-7-21-19(10-18)22(26)16(12-30-21)9-15-3-2-8-23-11-15/h2-8,10-11,16,22,26H,9,12-13H2,1H3/t16-,22-/m0/s1
SMILES: CC[Ge](CC)(CC)[C@@]1([C@@H](O1)C(=O)OC(C)(C)C)C(C)C
InChI: InChI=1S/C16H32GeO3/c1-9-17(10-2,11-3)16(12(4)5)13(19-16)14(18)20-15(6,7)8/h12-13H,9-11H2,1-8H3/t13-,16-/m0/s1
SMILES: C[C@H]1[C@@H](OC(O[C@H]1C#CC(=O)OC)(C)C)CCO[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C19H34O5Si/c1-14-15(10-11-17(20)21-7)23-19(5,6)24-16(14)12-13-22-25(8,9)18(2,3)4/h14-16H,12-13H2,1-9H3/t14-,15+,16+/m1/s1
SMILES: C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)CC(=O)NC3=CC=C(C=C3)S(=O)(=O)NC4=NC=CS4
InChI: InChI=1S/C19H18N4O5S2/c24-16(11-23-17(25)14-3-1-2-4-15(14)18(23)26)21-12-5-7-13(8-6-12)30(27,28)22-19-20-9-10-29-19/h1-2,5-10,14-15H,3-4,11H2,(H,20,22)(H,21,24)/t14-,15-/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)CC5=CC=CC=C5)C6=CC=CC=C6O
InChI: InChI=1S/C30H25NO5/c1-16-13-24(33)22-14-21-18(25(27(22)28(16)34)19-9-5-6-10-23(19)32)11-12-20-26(21)30(36)31(29(20)35)15-17-7-3-2-4-8-17/h2-11,13,20-21,25-26,32H,12,14-15H2,1H3/t20-,21+,25+,26-/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)CN2C(=O)[C@@]3(CCCC4=C3C=CS4)NC2=O
InChI: InChI=1S/C19H25N3O3S/c1-12-5-2-3-6-14(12)20-16(23)11-22-17(24)19(21-18(22)25)9-4-7-15-13(19)8-10-26-15/h8,10,12,14H,2-7,9,11H2,1H3,(H,20,23)(H,21,25)/t12-,14-,19-/m0/s1
SMILES: CC1=C(C2=CC=CC=C2N1)CCNC(=O)[C@H]3CC=CC[C@H]3C(=O)O
InChI: InChI=1S/C19H22N2O3/c1-12-13(14-6-4-5-9-17(14)21-12)10-11-20-18(22)15-7-2-3-8-16(15)19(23)24/h2-6,9,15-16,21H,7-8,10-11H2,1H3,(H,20,22)(H,23,24)/t15-,16+/m0/s1
SMILES: C1CN(CCN1C[C@@H]2C[C@H]3C[C@@H]2C=C3)S(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C18H23N3O4S/c22-21(23)17-3-5-18(6-4-17)26(24,25)20-9-7-19(8-10-20)13-16-12-14-1-2-15(16)11-14/h1-6,14-16H,7-13H2/t14-,15+,16+/m1/s1
SMILES: [3H][C@@]1(C[C@@H]2C=C(C[C@@H]2[C@H]1/C=C/[C@H](CCCCC)O)CCCCC(=O)OC)O
InChI: InChI=1S/C22H36O4/c1-3-4-5-9-18(23)11-12-19-20-14-16(13-17(20)15-21(19)24)8-6-7-10-22(25)26-2/h11-13,17-21,23-24H,3-10,14-15H2,1-2H3/b12-11+/t17-,18-,19+,20-,21-/m0/s1/i21T
SMILES: CCCCC(=O)O[C@@H]1CCC2(C([C@@]1(C)CO)[C@@H](CC(=C2CC/C(=C/C(=O)O)/C)C)OC(=O)CCCC)C
InChI: InChI=1S/C30H48O7/c1-7-9-11-26(34)36-23-18-21(4)22(14-13-20(3)17-25(32)33)29(5)16-15-24(30(6,19-31)28(23)29)37-27(35)12-10-8-2/h17,23-24,28,31H,7-16,18-19H2,1-6H3,(H,32,33)/b20-17+/t23-,24-,28?,29?,30+/m1/s1
SMILES: C1C=CC[C@@H]([C@@H]1C(=O)NC2=CC=CC=C2C(=O)NC3=C(C=C(C=C3)F)F)C(=O)O
InChI: InChI=1S/C21H18F2N2O4/c22-12-9-10-18(16(23)11-12)25-20(27)15-7-3-4-8-17(15)24-19(26)13-5-1-2-6-14(13)21(28)29/h1-4,7-11,13-14H,5-6H2,(H,24,26)(H,25,27)(H,28,29)/t13-,14+/m1/s1
SMILES: C1=CN(C(=O)N=C1NC(=O)CCC(=O)OCN2C=C(C(=O)NC2=O)F)C3[C@H]([C@@H]([C@H](O3)CO)O)O
InChI: InChI=1S/C18H20FN5O10/c19-8-5-23(17(31)22-15(8)30)7-33-12(27)2-1-11(26)20-10-3-4-24(18(32)21-10)16-14(29)13(28)9(6-25)34-16/h3-5,9,13-14,16,25,28-29H,1-2,6-7H2,(H,22,30,31)(H,20,21,26,32)/t9-,13-,14+,16?/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)N2C(=O)C3=CC=CC=C3N=C2S[C@@H]4CCOC4=O
InChI: InChI=1S/C20H24N2O3S/c1-12-6-5-9-16(13(12)2)22-18(23)14-7-3-4-8-15(14)21-20(22)26-17-10-11-25-19(17)24/h3-4,7-8,12-13,16-17H,5-6,9-11H2,1-2H3/t12-,13+,16+,17+/m0/s1
SMILES: CC1=C(C(=NC=C1C(=O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C#N
InChI: InChI=1S/C15H18N2O7/c1-6-8(3-16)14(17-4-9(6)7(2)19)24-15-13(22)12(21)11(20)10(5-18)23-15/h4,10-13,15,18,20-22H,5H2,1-2H3/t10-,11-,12+,13-,15+/m1/s1
SMILES: CC[NH+]1CC=C2[C@H](C1)[C@H](C(C(=N)C2C#N)(C#N)C#N)C3=CC=C(C=C3)OCC
InChI: InChI=1S/C22H23N5O/c1-3-27-10-9-17-18(11-23)21(26)22(13-24,14-25)20(19(17)12-27)15-5-7-16(8-6-15)28-4-2/h5-9,18-20,26H,3-4,10,12H2,1-2H3/p+1/t18?,19-,20+/m0/s1
SMILES: CC1=CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)[C@H]3CN4CCN(CC4)C5=CC=C(C=C5)OC)C
InChI: InChI=1S/C26H34N2O3/c1-18-5-4-10-26(2)16-24-21(15-23(18)26)22(25(29)31-24)17-27-11-13-28(14-12-27)19-6-8-20(30-3)9-7-19/h5-9,15,21-22,24H,4,10-14,16-17H2,1-3H3/t21-,22+,24-,26-/m1/s1
SMILES: C[C@@H]1CC[C@@]2([C@H]([C@@]1(C)CC[C@@]3(CCN4C(=NC5=C4C(=NC=N5)N3O)C)C)CCCC2=C)C
InChI: InChI=1S/C26H39N5O/c1-17-8-7-9-20-25(17,5)11-10-18(2)26(20,6)13-12-24(4)14-15-30-19(3)29-22-21(30)23(31(24)32)28-16-27-22/h16,18,20,32H,1,7-15H2,2-6H3/t18-,20-,24-,25+,26+/m1/s1
SMILES: CC1(O[C@H]2[C@@H]([C@H]([C@@H]([C@H]2O1)N=[N+]=[N-])O)COCC3=CC=CC=C3)C
InChI: InChI=1S/C16H21N3O4/c1-16(2)22-14-11(9-21-8-10-6-4-3-5-7-10)13(20)12(18-19-17)15(14)23-16/h3-7,11-15,20H,8-9H2,1-2H3/t11-,12+,13-,14+,15-/m1/s1
SMILES: CC[C@@H]1CCC[C@H]([C@@H]([C@H](C[C@H](CC(=O)O1)/C=C/C=C/C[C@@H](C/C=C/C(=O)N2[C@H](COC2=O)CC3=CC=CC=C3)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC)C)O[Si](C(C)C)(C(C)C)C(C)C
InChI: InChI=1S/C55H95NO8Si3/c1-17-48-33-27-35-50(64-67(41(5)6,42(7)8)43(9)10)44(11)51(63-66(18-2,19-3)20-4)38-46(39-53(58)61-48)31-25-22-26-32-49(62-65(15,16)55(12,13)14)34-28-36-52(57)56-47(40-60-54(56)59)37-45-29-23-21-24-30-45/h21-26,28-31,36,41-44,46-51H,17-20,27,32-35,37-40H2,1-16H3/b26-22+,31-25+,36-28+/t44-,46+,47-,48+,49-,50+,51-/m0/s1
SMILES: CC(=CC[C@@]12CCN([C@@H]1N(C3=CC=CC=C23)CC=C(C)C)C)C
InChI: InChI=1S/C21H30N2/c1-16(2)10-12-21-13-15-22(5)20(21)23(14-11-17(3)4)19-9-7-6-8-18(19)21/h6-11,20H,12-15H2,1-5H3/t20-,21+/m1/s1