EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCCCNC(=S)N[C@@H]1CC[C@]2(CCN([C@H]2C1)CC3=CC=C(O3)C)C4=CC(=C(C=C4)OC)OC
InChI: InChI=1S/C27H39N3O3S/c1-5-6-14-28-26(34)29-21-11-12-27(20-8-10-23(31-3)24(16-20)32-4)13-15-30(25(27)17-21)18-22-9-7-19(2)33-22/h7-10,16,21,25H,5-6,11-15,17-18H2,1-4H3,(H2,28,29,34)/t21-,25+,27+/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](C)OC(=O)C)CN(C)[C@@H](C)[C@@H](C5=CC=CC=C5)O
InChI: InChI=1S/C41H48N2O7/c1-26-37(24-43(5)27(2)38(46)32-11-7-6-8-12-32)49-41(50-39(26)33-17-15-30(25-44)16-18-33)34-21-19-31(20-22-34)36-14-10-9-13-35(36)23-42-40(47)28(3)48-29(4)45/h6-22,26-28,37-39,41,44,46H,23-25H2,1-5H3,(H,42,47)/t26-,27-,28-,37+,38-,39+,41+/m0/s1
SMILES: CCC1=NC2=CC=CC=C2C(=C1C)C(=O)OCC(=O)N[C@H]3CCC[C@H]([C@@H]3C)C
InChI: InChI=1S/C23H30N2O3/c1-5-18-16(4)22(17-10-6-7-11-20(17)24-18)23(27)28-13-21(26)25-19-12-8-9-14(2)15(19)3/h6-7,10-11,14-15,19H,5,8-9,12-13H2,1-4H3,(H,25,26)/t14-,15+,19+/m1/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN(CC3=CC=CC4=CC=CC=C43)C[C@H](COCC5=CC=CC=C5)O)O)C6=C(C=C(C[C@H](CC1)O)C=C6)C(=O)C7=CC=CC=C7)C
InChI: InChI=1S/C50H57NO5/c1-36-13-12-27-49(2)47(45-25-23-38(29-42(52)24-22-36)30-46(45)48(54)40-17-7-4-8-18-40)26-28-50(49,55)35-51(31-41-20-11-19-39-16-9-10-21-44(39)41)32-43(53)34-56-33-37-14-5-3-6-15-37/h3-11,13-21,23,25,30,42-43,47,52-53,55H,12,22,24,26-29,31-35H2,1-2H3/t42-,43+,47-,49-,50+/m0/s1
SMILES: C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C2)NC=C3CCNC(=O)C)O)O)O
InChI: InChI=1S/C18H24N2O6/c1-9-15(22)16(23)17(24)18(25-9)26-12-3-4-14-13(7-12)11(8-20-14)5-6-19-10(2)21/h3-4,7-9,15-18,20,22-24H,5-6H2,1-2H3,(H,19,21)/t9-,15-,16+,17-,18+/m1/s1
SMILES: C1CN(CC[NH+]1CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)S(=O)(=O)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F
InChI: InChI=1S/C21H21F6N3O4S/c22-20(23,24)13-9-14(21(25,26)27)11-15(10-13)35(33,34)29-7-5-28(6-8-29)12-30-18(31)16-3-1-2-4-17(16)19(30)32/h1-2,9-11,16-17H,3-8,12H2/p+1/t16-,17-/m0/s1
SMILES: CCCCCCCC(=O)OCCOC(=O)CCCCCC[C@@H]1[C@H]([C@@H](CC1=O)O)/C=C/[C@H](CCCCC)O
InChI: InChI=1S/C30H52O7/c1-3-5-7-8-13-17-29(34)36-21-22-37-30(35)18-14-10-9-12-16-25-26(28(33)23-27(25)32)20-19-24(31)15-11-6-4-2/h19-20,24-26,28,31,33H,3-18,21-23H2,1-2H3/b20-19+/t24-,25+,26+,28+/m0/s1
SMILES: C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O
InChI: InChI=1S/C19H20N2O4/c22-17-13-6-1-2-7-14(13)18(23)21(17)16(19(24)25)9-11-10-20-15-8-4-3-5-12(11)15/h3-5,8,10,13-14,16,20H,1-2,6-7,9H2,(H,24,25)/t13-,14+,16-/m0/s1
SMILES: CC(=C)[C@H]1CC[C@]([C@H]([C@@H]1CC(=C)C2CC[C@]([C@@H](C2)Br)(C)O)O)(C)O
InChI: InChI=1S/C20H33BrO3/c1-12(2)15-7-9-20(5,24)18(22)16(15)10-13(3)14-6-8-19(4,23)17(21)11-14/h14-18,22-24H,1,3,6-11H2,2,4-5H3/t14?,15-,16-,17-,18+,19+,20+/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(S6)C)C
InChI: InChI=1S/C44H49F3N2O6S/c1-28-6-5-22-42(3)38(36-19-11-31(24-33(50)14-7-28)25-37(36)40(51)39-20-8-29(2)56-39)21-23-43(42,53)27-49(41(52)48-32-12-17-34(54-4)18-13-32)26-30-9-15-35(16-10-30)55-44(45,46)47/h6,8-13,15-20,25,33,38,50,53H,5,7,14,21-24,26-27H2,1-4H3,(H,48,52)/t33-,38-,42-,43+/m0/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=C(C=CC(=C4)OC(F)(F)F)O)C5=CC=C(C=C5)Cl)NC6=CC=C(C=C6)F)[C@@H]7[C@H]1C(=O)N(C7=O)C8=CC=C(C=C8)I
InChI: InChI=1S/C39H27ClF4IN3O6/c40-20-3-1-19(2-4-20)38-30(35(51)48(37(38)53)46-23-9-5-21(41)6-10-23)18-28-26(33(38)29-17-25(13-16-31(29)49)54-39(42,43)44)14-15-27-32(28)36(52)47(34(27)50)24-11-7-22(45)8-12-24/h1-14,16-17,27-28,30,32-33,46,49H,15,18H2/t27-,28+,30-,32-,33+,38+/m0/s1
SMILES: C[C@@H]1CCC[C@]2([C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)C[C@H](CO)[C@H](C)C(C)C)C)C
InChI: InChI=1S/C30H54O/c1-19(2)22(5)23(18-31)17-21(4)26-12-13-27-24-10-11-25-20(3)9-8-15-29(25,6)28(24)14-16-30(26,27)7/h19-28,31H,8-18H2,1-7H3/t20-,21-,22-,23-,24+,25+,26-,27+,28+,29+,30-/m1/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@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)SCC#N)C)OC(=O)C
InChI: InChI=1S/C49H52N2O13S/c1-27-33(62-45(58)38(54)37(30-16-10-7-11-17-30)51-43(56)31-18-12-8-13-19-31)25-49(59)42(63-44(57)32-20-14-9-15-21-32)40-47(6,41(55)39(61-28(2)52)36(27)46(49,4)5)35(65-23-22-50)24-34-48(40,26-60-34)64-29(3)53/h7-21,33-35,37-40,42,54,59H,23-26H2,1-6H3,(H,51,56)/t33-,34+,35-,37-,38+,39+,40-,42-,47+,48-,49+/m0/s1
SMILES: CC(C)CCCC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)NCCCNCCCCN)C)C
InChI: InChI=1S/C34H65N3/c1-25(2)10-8-11-26(3)30-14-15-31-29-13-12-27-24-28(37-23-9-22-36-21-7-6-20-35)16-18-33(27,4)32(29)17-19-34(30,31)5/h25-32,36-37H,6-24,35H2,1-5H3/t26?,27-,28+,29-,30+,31-,32-,33-,34+/m0/s1
SMILES: C[C@]12CCCC(=C)[C@@H]1C[C@@H]3[C@@H](C2)OC(=O)[C@@H]3CN4CCCCC4
InChI: InChI=1S/C20H31NO2/c1-14-7-6-8-20(2)12-18-15(11-17(14)20)16(19(22)23-18)13-21-9-4-3-5-10-21/h15-18H,1,3-13H2,2H3/t15-,16+,17-,18+,20+/m0/s1
SMILES: CC1=CC(=O)[C@]2([C@H]3CCC4=C(C3=CC[C@@H]2S1(=O)=O)C=CC(=C4)OC)C
InChI: InChI=1S/C20H22O4S/c1-12-10-18(21)20(2)17-8-4-13-11-14(24-3)5-6-15(13)16(17)7-9-19(20)25(12,22)23/h5-7,10-11,17,19H,4,8-9H2,1-3H3/t17-,19-,20+/m0/s1
SMILES: C1C2=C(C=C(C=C2)CC3=CC=C(C=C3)F)C4(O1)[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI: InChI=1S/C20H21FO6/c21-14-5-2-11(3-6-14)7-12-1-4-13-10-26-20(15(13)8-12)19(25)18(24)17(23)16(9-22)27-20/h1-6,8,16-19,22-25H,7,9-10H2/t16-,17-,18+,19-,20?/m1/s1
SMILES: CCC(=O)N(CCOC)[C@@H]1CC(=C[C@@H]([C@H]1O)OC2=CC=CC=C2I)C(=O)NCCO
InChI: InChI=1S/C21H29IN2O6/c1-3-19(26)24(9-11-29-2)16-12-14(21(28)23-8-10-25)13-18(20(16)27)30-17-7-5-4-6-15(17)22/h4-7,13,16,18,20,25,27H,3,8-12H2,1-2H3,(H,23,28)/t16-,18+,20+/m1/s1
SMILES: CCNC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC3=NC=CC(=N3)C4=CC=CS4
InChI: InChI=1S/C17H20N4O4S/c1-2-18-17(22)25-12-9-24-14-11(8-23-15(12)14)21-16-19-6-5-10(20-16)13-4-3-7-26-13/h3-7,11-12,14-15H,2,8-9H2,1H3,(H,18,22)(H,19,20,21)/t11-,12+,14+,15+/m0/s1
SMILES: COC1=C(C=C(C=C1)Br)CCC2=C(C=CC=C2Cl)C3=N[C@H]4CCCC[C@@H]4N3
InChI: InChI=1S/C22H24BrClN2O/c1-27-21-12-10-15(23)13-14(21)9-11-16-17(5-4-6-18(16)24)22-25-19-7-2-3-8-20(19)26-22/h4-6,10,12-13,19-20H,2-3,7-9,11H2,1H3,(H,25,26)/t19-,20-/m0/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N4C=CN=C4N=C3N)CO)O
InChI: InChI=1S/C12H14N6O3/c13-10-9-11(17-2-1-14-12(17)16-10)18(5-15-9)8-3-6(20)7(4-19)21-8/h1-2,5-8,19-20H,3-4H2,(H2,13,14,16)/t6-,7+,8+/m0/s1
SMILES: C[C@@H](C=C)[C@@](C#N)(S(=O)(=O)C1=CC=CC=C1)[Se]C[C@@]23CC[C@@H](C2(C)C)C[C@H]3O
InChI: InChI=1S/C22H29NO3SSe/c1-5-16(2)22(14-23,27(25,26)18-9-7-6-8-10-18)28-15-21-12-11-17(13-19(21)24)20(21,3)4/h5-10,16-17,19,24H,1,11-13,15H2,2-4H3/t16-,17+,19+,21+,22-/m0/s1
SMILES: C[C@@H](C(=O)OCC(=O)N1CCC(=N1)C2=CC=CC=C2)N3C(=O)[C@@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C22H23N3O5/c1-14(25-20(27)16-9-5-6-10-17(16)21(25)28)22(29)30-13-19(26)24-12-11-18(23-24)15-7-3-2-4-8-15/h2-8,14,16-17H,9-13H2,1H3/t14-,16-,17+/m0/s1
SMILES: CC1=CN2[C@H]3[C@H]([C@@H]([C@H](O3)[C@@H](COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)O)OC2=NC1=O
InChI: InChI=1S/C25H22N2O8/c1-14-12-27-22-20(35-25(27)26-21(14)29)18(28)19(34-22)17(33-24(31)16-10-6-3-7-11-16)13-32-23(30)15-8-4-2-5-9-15/h2-12,17-20,22,28H,13H2,1H3/t17-,18-,19-,20+,22-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2[C@H](C=C[C@H]3[C@@H]2OC(O3)(C)C)O
InChI: InChI=1S/C16H21NO5S/c1-10-4-6-11(7-5-10)23(19,20)17-14-12(18)8-9-13-15(14)22-16(2,3)21-13/h4-9,12-15,17-18H,1-3H3/t12-,13-,14-,15-/m0/s1
SMILES: C[C@H]1CCC[C@H]1OC(=O)C2=C(C3=C(N2)C[C@@H](CC3=O)C4=CC=C(C=C4)F)C
InChI: InChI=1S/C22H24FNO3/c1-12-4-3-5-19(12)27-22(26)21-13(2)20-17(24-21)10-15(11-18(20)25)14-6-8-16(23)9-7-14/h6-9,12,15,19,24H,3-5,10-11H2,1-2H3/t12-,15-,19+/m0/s1
SMILES: C1[C@H]([C@H](O[C@H]1N2C=C3C=C(OC3=NC2=O)CCCCCC4=CC=CC=C4)CO)O
InChI: InChI=1S/C22H26N2O5/c25-14-19-18(26)12-20(29-19)24-13-16-11-17(28-21(16)23-22(24)27)10-6-2-5-9-15-7-3-1-4-8-15/h1,3-4,7-8,11,13,18-20,25-26H,2,5-6,9-10,12,14H2/t18-,19-,20-/m1/s1
SMILES: CN1CCC2=C(C1)SC(=N2)C(=O)N[C@@H]3CN(CC[C@@H]3NC(=O)C(=O)NC4=CC=C(S4)Cl)C=O.Cl
InChI: InChI=1S/C20H23ClN6O4S2.ClH/c1-26-6-4-12-14(9-26)32-20(24-12)19(31)23-13-8-27(10-28)7-5-11(13)22-17(29)18(30)25-16-3-2-15(21)33-16;/h2-3,10-11,13H,4-9H2,1H3,(H,22,29)(H,23,31)(H,25,30);1H/t11-,13+;/m0./s1
SMILES: CC1([C@@H]2CC[C@]1([C@@H](C2)OC)C(=O)N3[C@H]([C@@H](SC3=O)Br)OC)C
InChI: InChI=1S/C15H22BrNO4S/c1-14(2)8-5-6-15(14,9(7-8)20-3)12(18)17-11(21-4)10(16)22-13(17)19/h8-11H,5-7H2,1-4H3/t8-,9-,10-,11+,15+/m1/s1
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H](N(O[C@@H]3C2=O)C4=CC=CC=C4)CC(C)C
InChI: InChI=1S/C22H24N2O3/c1-14(2)13-18-19-20(27-24(18)17-7-5-4-6-8-17)22(26)23(21(19)25)16-11-9-15(3)10-12-16/h4-12,14,18-20H,13H2,1-3H3/t18-,19-,20-/m0/s1
SMILES: COC(=O)CSCCCS[C@@H]1[C@H]([C@@H](CC1=O)CO)/C=C/C(CCC2=CC3=CC=CC=C3S2)O
InChI: InChI=1S/C25H32O5S3/c1-30-24(29)16-31-11-4-12-32-25-21(18(15-26)14-22(25)28)10-8-19(27)7-9-20-13-17-5-2-3-6-23(17)33-20/h2-3,5-6,8,10,13,18-19,21,25-27H,4,7,9,11-12,14-16H2,1H3/b10-8+/t18-,19?,21-,25+/m0/s1
SMILES: C[C@H]1[C@H]([NH2+][C@@H]([C@@H](C1(CC2=CC=CC=C2)O)C)C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC
InChI: InChI=1S/C28H33NO3/c1-19-26(22-10-14-24(31-3)15-11-22)29-27(23-12-16-25(32-4)17-13-23)20(2)28(19,30)18-21-8-6-5-7-9-21/h5-17,19-20,26-27,29-30H,18H2,1-4H3/p+1/t19-,20-,26-,27-/m0/s1
SMILES: C1CC[C@H]([C@@H](C1)N)NS(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)O
InChI: InChI=1S/C12H18N2O5S2/c13-11-3-1-2-4-12(11)14-20(15,16)9-5-7-10(8-6-9)21(17,18)19/h5-8,11-12,14H,1-4,13H2,(H,17,18,19)/t11-,12-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2NCCCN)CCC4=C3C=CC(=C4)O
InChI: InChI=1S/C21H32N2O/c1-21-10-9-17-16-6-4-15(24)13-14(16)3-5-18(17)19(21)7-8-20(21)23-12-2-11-22/h4,6,13,17-20,23-24H,2-3,5,7-12,22H2,1H3/t17-,18-,19+,20+,21+/m1/s1
SMILES: CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4C(=O)CCC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)C
InChI: InChI=1S/C25H40O3/c1-16(26)28-21-12-14-23(4)19(22(21,2)3)11-15-25(6)20(23)10-9-17-18(27)8-7-13-24(17,25)5/h17,19-21H,7-15H2,1-6H3/t17-,19+,20-,21+,23+,24-,25-/m1/s1
SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O[P@@](=O)(O1)OCC5=CC(=O)OC6=CC=CC=C65
InChI: InChI=1S/C20H18N5O8P/c21-18-15-19(23-8-22-18)25(9-24-15)20-16(27)17-13(32-20)7-30-34(28,33-17)29-6-10-5-14(26)31-12-4-2-1-3-11(10)12/h1-5,8-9,13,16-17,20,27H,6-7H2,(H2,21,22,23)/t13-,16-,17-,20-,34-/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]4[C@@]5([C@@]3(CCCC5)C)OC(=S)N4C6=CC=C(C=C6)F)C
InChI: InChI=1S/C34H50FNOS/c1-22(2)9-8-10-23(3)27-15-16-28-26-21-30-34(37-31(38)36(30)25-13-11-24(35)12-14-25)19-7-6-18-33(34,5)29(26)17-20-32(27,28)4/h11-14,22-23,26-30H,6-10,15-21H2,1-5H3/t23-,26+,27-,28+,29+,30+,32-,33-,34+/m1/s1
SMILES: CCOC(=O)[C@H]1[C@@H](CC=C[C@@H]1OC(=O)C)[C@@H]2[C@@H]([C@@H]3[C@H](O2)OC(O3)(C)C)OC
InChI: InChI=1S/C19H28O8/c1-6-23-17(21)13-11(8-7-9-12(13)24-10(2)20)14-15(22-5)16-18(25-14)27-19(3,4)26-16/h7,9,11-16,18H,6,8H2,1-5H3/t11-,12+,13+,14-,15+,16-,18-/m1/s1
SMILES: CC1=CC=CC=C1O[C@H]2[C@@H](N(C2=O)CCC3=CC(=C(C=C3)OC)OC)C4=CC=C(C=C4)C(=O)OC
InChI: InChI=1S/C28H29NO6/c1-18-7-5-6-8-22(18)35-26-25(20-10-12-21(13-11-20)28(31)34-4)29(27(26)30)16-15-19-9-14-23(32-2)24(17-19)33-3/h5-14,17,25-26H,15-16H2,1-4H3/t25-,26-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)O[C@@H]2[C@H]([C@H](OC2OC)C(=O)O)N=[N+]=[N-]
InChI: InChI=1S/C13H15N3O7S/c1-7-3-5-8(6-4-7)24(19,20)23-11-9(15-16-14)10(12(17)18)22-13(11)21-2/h3-6,9-11,13H,1-2H3,(H,17,18)/t9-,10-,11+,13?/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CC[C@@H](C4)CCCC(C5=CC(=C(C(=C5)Cl)O)C(=O)NCC(=O)OC(C)(C)C)C6=CC(=C(C(=C6)Cl)O)C(=O)NCC(=O)OC(C)(C)C)C)C
InChI: InChI=1S/C57H84Cl2N2O8/c1-33(2)14-12-15-34(3)43-20-21-44-40-19-18-38-26-35(22-24-56(38,10)45(40)23-25-57(43,44)11)16-13-17-39(36-27-41(50(64)46(58)29-36)52(66)60-31-48(62)68-54(4,5)6)37-28-42(51(65)47(59)30-37)53(67)61-32-49(63)69-55(7,8)9/h27-30,33-35,38-40,43-45,64-65H,12-26,31-32H2,1-11H3,(H,60,66)(H,61,67)/t34-,35+,38?,40+,43-,44+,45+,56+,57-/m1/s1
SMILES: C[C@H]1[C@H](C=C[C@@H]2[C@H]1C(=O)N(C2=O)C)OC(=O)[C@](C3=CC=CC=C3)(C(F)(F)F)OC
InChI: InChI=1S/C20H20F3NO5/c1-11-14(10-9-13-15(11)17(26)24(2)16(13)25)29-18(27)19(28-3,20(21,22)23)12-7-5-4-6-8-12/h4-11,13-15H,1-3H3/t11-,13+,14-,15-,19+/m0/s1
SMILES: COC(=O)C1=NN[C@@H]2[C@H]1C(=O)N(C2=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]
InChI: InChI=1S/C13H9ClN4O6/c1-24-13(21)10-8-9(15-16-10)12(20)17(11(8)19)5-2-3-6(14)7(4-5)18(22)23/h2-4,8-9,15H,1H3/t8-,9-/m1/s1
SMILES: CC(=O)C1=CN(C(=O)N(C1=O)C)[C@H]2[C@@H]3[C@@H]([C@@H](O2)CO)OC(O3)(C)C
InChI: InChI=1S/C15H20N2O7/c1-7(19)8-5-17(14(21)16(4)12(8)20)13-11-10(9(6-18)22-13)23-15(2,3)24-11/h5,9-11,13,18H,6H2,1-4H3/t9-,10+,11-,13+/m0/s1
SMILES: C1CC[C@@H]2CN(CC[C@H]2C1)C(=O)C3=CC=CC(=C3)CN4C(=O)C5=CC=CC=C5C4=O
InChI: InChI=1S/C25H26N2O3/c28-23(26-13-12-18-7-1-2-8-20(18)16-26)19-9-5-6-17(14-19)15-27-24(29)21-10-3-4-11-22(21)25(27)30/h3-6,9-11,14,18,20H,1-2,7-8,12-13,15-16H2/t18-,20-/m1/s1
SMILES: C/C=C\[C@@H]1C[C@@H](N[C@H]1[C@H]([C@H](CCC=C)OC)NC(=O)C)C(=O)O
InChI: InChI=1S/C17H28N2O4/c1-5-7-9-14(23-4)16(18-11(3)20)15-12(8-6-2)10-13(19-15)17(21)22/h5-6,8,12-16,19H,1,7,9-10H2,2-4H3,(H,18,20)(H,21,22)/b8-6-/t12-,13-,14+,15-,16+/m1/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)C4=CC=CC(=C4)CNC(=O)CCC(=O)O)CN5CCN(CC5)C6=NC=CC=N6
InChI: InChI=1S/C38H43N5O6/c1-26-33(24-42-18-20-43(21-19-42)38-39-16-3-17-40-38)48-37(49-36(26)30-8-6-27(25-44)7-9-30)31-12-10-29(11-13-31)32-5-2-4-28(22-32)23-41-34(45)14-15-35(46)47/h2-13,16-17,22,26,33,36-37,44H,14-15,18-21,23-25H2,1H3,(H,41,45)(H,46,47)/t26-,33+,36+,37+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C[C@@]2(C)[C@H]3C[C@H]4[C@](O4)(C(=O)C3)C
InChI: InChI=1S/C17H21NO4S/c1-11-4-6-13(7-5-11)23(20,21)18-10-16(18,2)12-8-14(19)17(3)15(9-12)22-17/h4-7,12,15H,8-10H2,1-3H3/t12-,15+,16+,17-,18?/m1/s1
SMILES: CC[C@@]1([C@H]2[C@@H]([C@@H](N1)C3=CC=CC=C3O)C(=O)N(C2=O)C4=CC=CC=C4)C(=O)O
InChI: InChI=1S/C21H20N2O5/c1-2-21(20(27)28)16-15(17(22-21)13-10-6-7-11-14(13)24)18(25)23(19(16)26)12-8-4-3-5-9-12/h3-11,15-17,22,24H,2H2,1H3,(H,27,28)/t15-,16-,17-,21+/m0/s1
SMILES: CC(C)(C)C(=O)[C@@H]1[C@@H]2[C@H]([C@H]3N1N=CC=C3)C(=O)N(C2=O)C4=C(C=CC(=C4)OC)OC
InChI: InChI=1S/C22H25N3O5/c1-22(2,3)19(26)18-17-16(13-7-6-10-23-25(13)18)20(27)24(21(17)28)14-11-12(29-4)8-9-15(14)30-5/h6-11,13,16-18H,1-5H3/t13-,16-,17-,18-/m0/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=CC(=C(C=C5)O)F)C(=O)N(C4=O)CC6=CC=CC=C6)C(=O)N(C2=O)C7=CC(=C(C=C7)F)Cl
InChI: InChI=1S/C34H27ClF2N2O5/c1-34-23(31(42)39(33(34)44)19-8-11-25(36)24(35)14-19)15-22-20(29(34)18-7-12-27(40)26(37)13-18)9-10-21-28(22)32(43)38(30(21)41)16-17-5-3-2-4-6-17/h2-9,11-14,21-23,28-29,40H,10,15-16H2,1H3/t21-,22+,23-,28-,29-,34+/m0/s1
SMILES: CC1(OC[C@@H]2[C@@H](O1)CC[C@H]([C@@H](O2)CCCO)OCC=C)C
InChI: InChI=1S/C16H28O5/c1-4-10-18-12-7-8-14-15(11-19-16(2,3)21-14)20-13(12)6-5-9-17/h4,12-15,17H,1,5-11H2,2-3H3/t12-,13+,14+,15-/m1/s1
SMILES: C[C@@]12[C@H](C3C4=CC=CC=C4C1C5=CC=CC=C35)C(=O)N(C2=O)C6=CC=C(C=C6)C(=O)O
InChI: InChI=1S/C26H19NO4/c1-26-21-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)21)22(26)23(28)27(25(26)31)15-12-10-14(11-13-15)24(29)30/h2-13,20-22H,1H3,(H,29,30)/t20?,21?,22-,26+/m1/s1
SMILES: C1C[C@@H]2[C@@H](N(N=C2C(=CC3=CC=C(C=C3)Br)C1)C4=CC=CC=C4)C5=CC=C(C=C5)Br
InChI: InChI=1S/C26H22Br2N2/c27-21-13-9-18(10-14-21)17-20-5-4-8-24-25(20)29-30(23-6-2-1-3-7-23)26(24)19-11-15-22(28)16-12-19/h1-3,6-7,9-17,24,26H,4-5,8H2/t24-,26-/m0/s1
SMILES: C[C@@H]1[C@@H](O1)C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)OC(=O)C
InChI: InChI=1S/C17H34O4Si/c1-11(2)22(12(3)4,13(5)6)19-10-16(21-15(8)18)9-17-14(7)20-17/h11-14,16-17H,9-10H2,1-8H3/t14-,16+,17+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)OC(=O)C)Br
InChI: InChI=1S/C14H16BrN5O5/c1-6(21)23-3-8-9(15)11(24-7(2)22)14(25-8)20-5-19-10-12(16)17-4-18-13(10)20/h4-5,8-9,11,14H,3H2,1-2H3,(H2,16,17,18)/t8-,9+,11-,14-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(O[C@@](O4)(C)C5=CC=CO5)C(=O)C[18F])CCC6=CC(=O)CC[C@H]36
InChI: InChI=1S/C26H31FO5/c1-24-10-9-18-17-8-6-16(28)12-15(17)5-7-19(18)20(24)13-23-26(24,21(29)14-27)32-25(2,31-23)22-4-3-11-30-22/h3-4,11-12,17-20,23H,5-10,13-14H2,1-2H3/t17-,18+,19+,20-,23+,24-,25-,26+/m0/s1/i27-1
SMILES: C1=CC=C(C=C1)C(=O)[C@H]2[C@@H](NC(=S)N[C@]2(C(F)(F)F)O)C3=CC=C(C=C3)O
InChI: InChI=1S/C18H15F3N2O3S/c19-18(20,21)17(26)13(15(25)11-4-2-1-3-5-11)14(22-16(27)23-17)10-6-8-12(24)9-7-10/h1-9,13-14,24,26H,(H2,22,23,27)/t13-,14+,17+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]3[C@H]2OC(OC3)C4=CC=CC=C4)O[Si](C)(C)C(C)(C)C)N=[N+]=[N-])OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C33H47N3O14Si/c1-17(37)41-15-22-26(43-18(2)38)28(44-19(3)39)29(45-20(4)40)32(47-22)49-27-24(35-36-34)31(50-51(8,9)33(5,6)7)46-23-16-42-30(48-25(23)27)21-13-11-10-12-14-21/h10-14,22-32H,15-16H2,1-9H3/t22-,23-,24-,25-,26+,27-,28+,29-,30?,31+,32+/m1/s1
SMILES: C1C[C@H]2C[C@@H]1[C@H]3[C@@H]2C3C(=O)NC4=CC=CC(=C4)C(F)(F)F
InChI: InChI=1S/C16H16F3NO/c17-16(18,19)10-2-1-3-11(7-10)20-15(21)14-12-8-4-5-9(6-8)13(12)14/h1-3,7-9,12-14H,4-6H2,(H,20,21)/t8-,9+,12+,13-,14?
SMILES: CC1CC(CCN1)NC[C@@H]2C3CCC(=C)[C@@]3(CCC2[C@]4(CC[C@@H](C[C@@H]4CO)O)C)C.CC(=O)[O-].[NH4+]
InChI: InChI=1S/C26H46N2O2.C2H4O2.H3N/c1-17-5-6-23-22(15-28-20-9-12-27-18(2)13-20)24(8-11-25(17,23)3)26(4)10-7-21(30)14-19(26)16-29;1-2(3)4;/h18-24,27-30H,1,5-16H2,2-4H3;1H3,(H,3,4);1H3/t18?,19-,20?,21+,22-,23?,24?,25+,26+;;/m1../s1
SMILES: CCOC(=O)/C=C/[C@@H]([C@@H]1[C@@H](OC(O1)(C)C)CO)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C18H34O6Si/c1-9-21-15(20)11-10-13(24-25(7,8)17(2,3)4)16-14(12-19)22-18(5,6)23-16/h10-11,13-14,16,19H,9,12H2,1-8H3/b11-10+/t13-,14-,16+/m0/s1
SMILES: CC(C)(C)C(=O)OCOC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC3CCCC3)/C4=CSC(=N4)N)/C=C\C5=CC(=NO5)Cl
InChI: InChI=1S/C28H31ClN6O8S2/c1-28(2,3)26(39)41-13-40-25(38)21-14(8-9-16-10-18(29)33-43-16)11-44-24-20(23(37)35(21)24)32-22(36)19(17-12-45-27(30)31-17)34-42-15-6-4-5-7-15/h8-10,12,15,20,24H,4-7,11,13H2,1-3H3,(H2,30,31)(H,32,36)/b9-8-,34-19-/t20-,24-/m1/s1
SMILES: C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)CN4C(=O)[C@H]5[C@@H]6C[C@H]([C@@H]5C4=O)C=C6
InChI: InChI=1S/C23H25N3O5/c27-19(12-26-22(28)20-15-2-3-16(10-15)21(20)23(26)29)25-7-5-24(6-8-25)11-14-1-4-17-18(9-14)31-13-30-17/h1-4,9,15-16,20-21H,5-8,10-13H2/t15-,16+,20-,21-/m0/s1
SMILES: COC[C@@H]1[C@@H](C=C([C@](O1)(CC=C)[C]=[C]C2=CC=CC=C2)OC)CC=C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co]
InChI: InChI=1S/C22H26O3.6CO.2Co/c1-5-10-19-16-21(24-4)22(14-6-2,25-20(19)17-23-3)15-13-18-11-8-7-9-12-18;6*1-2;;/h5-9,11-12,16,19-20H,1-2,10,14,17H2,3-4H3;;;;;;;;/t19-,20-,22+;;;;;;;;/m1......../s1
SMILES: CC1=CC(=CC=C1)CO[C@@]2(C[C@H]([C@H]3[C@@H](C2)OC(O3)(C)C)O)C(=O)NCC[NH+]4CCCC4
InChI: InChI=1S/C24H36N2O5/c1-17-7-6-8-18(13-17)16-29-24(22(28)25-9-12-26-10-4-5-11-26)14-19(27)21-20(15-24)30-23(2,3)31-21/h6-8,13,19-21,27H,4-5,9-12,14-16H2,1-3H3,(H,25,28)/p+1/t19-,20-,21+,24-/m1/s1
SMILES: CC1=CC=CC=C1N2[C@H]([C@H]3[C@@H](O2)C(=O)N(C3=O)C4=C(C5=C(S4)CCCC5)C(=O)OC)C6=CC=CS6
InChI: InChI=1S/C26H24N2O5S2/c1-14-8-3-5-10-16(14)28-21(18-12-7-13-34-18)20-22(33-28)24(30)27(23(20)29)25-19(26(31)32-2)15-9-4-6-11-17(15)35-25/h3,5,7-8,10,12-13,20-22H,4,6,9,11H2,1-2H3/t20-,21-,22+/m0/s1
SMILES: CCOC(=O)N1CC=C2[C@@H](C1)[C@H](C(C(=N)C2C#N)(C#N)C#N)CC3=CC=CC=C3
InChI: InChI=1S/C22H21N5O2/c1-2-29-21(28)27-9-8-16-17(11-23)20(26)22(13-24,14-25)19(18(16)12-27)10-15-6-4-3-5-7-15/h3-8,17-19,26H,2,9-10,12H2,1H3/t17?,18-,19-/m1/s1
SMILES: CCOC(=O)C1=C(SC=C1C2=CC=C(O2)C)NC(=O)CN3C(=O)[C@@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C22H22N2O6S/c1-3-29-22(28)18-15(16-9-8-12(2)30-16)11-31-19(18)23-17(25)10-24-20(26)13-6-4-5-7-14(13)21(24)27/h4-5,8-9,11,13-14H,3,6-7,10H2,1-2H3,(H,23,25)/t13-,14+
SMILES: CCOC(=O)CCCCCCCCO[C@@H]1[C@H]([C@H]([C@H]2[C@H](O1)CO[C@H](O2)C3=CC=CC=C3)O)O
InChI: InChI=1S/C24H36O8/c1-2-28-19(25)14-10-5-3-4-6-11-15-29-24-21(27)20(26)22-18(31-24)16-30-23(32-22)17-12-8-7-9-13-17/h7-9,12-13,18,20-24,26-27H,2-6,10-11,14-16H2,1H3/t18-,20-,21+,22-,23-,24+/m1/s1
SMILES: CC(=CC(=O)N(CC1=CC=CC=C1F)[C@@H]2CC(=C[C@@H]([C@H]2O)OC3=C(C=C(C=C3I)C=O)OC)C(=O)NCCO)C
InChI: InChI=1S/C29H32FIN2O7/c1-17(2)10-26(36)33(15-19-6-4-5-7-21(19)30)23-13-20(29(38)32-8-9-34)14-24(27(23)37)40-28-22(31)11-18(16-35)12-25(28)39-3/h4-7,10-12,14,16,23-24,27,34,37H,8-9,13,15H2,1-3H3,(H,32,38)/t23-,24+,27+/m1/s1
SMILES: C[C@]12C=C[C@H]([C@H]3[C@@H]1[C@@](OC3)(C)OC)[C@@H]([C@]2(C=C)O)OCC4=CC=C(C=C4)OC
InChI: InChI=1S/C23H30O5/c1-6-23(24)20(27-13-15-7-9-16(25-4)10-8-15)17-11-12-21(23,2)19-18(17)14-28-22(19,3)26-5/h6-12,17-20,24H,1,13-14H2,2-5H3/t17-,18+,19+,20+,21+,22+,23+/m1/s1
SMILES: CC(C)(C)OC(=O)NC1=NC(=CS1)/C(=N/OC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)/C(=O)N[C@H]5[C@@H]6N(C5=O)C(=C(CS6=O)SCSC7=NC=NN7)C(=O)OC(C8=CC=CC=C8)C9=CC=CC=C9
InChI: InChI=1S/C52H46N8O8S4/c1-51(2,3)67-50(64)57-49-55-38(29-69-49)40(59-68-52(35-23-13-6-14-24-35,36-25-15-7-16-26-36)37-27-17-8-18-28-37)44(61)56-41-45(62)60-42(39(30-72(65)46(41)60)70-32-71-48-53-31-54-58-48)47(63)66-43(33-19-9-4-10-20-33)34-21-11-5-12-22-34/h4-29,31,41,43,46H,30,32H2,1-3H3,(H,56,61)(H,53,54,58)(H,55,57,64)/b59-40-/t41-,46-,72?/m1/s1
SMILES: CC1=C(C2=C(C=C1)[C@]3([C@H]4[C@@H]([C@@H]([NH2+]3)CC(C)C)C(=O)N(C4=O)CCOC)C(=O)N2)C
InChI: InChI=1S/C22H29N3O4/c1-11(2)10-15-16-17(20(27)25(19(16)26)8-9-29-5)22(24-15)14-7-6-12(3)13(4)18(14)23-21(22)28/h6-7,11,15-17,24H,8-10H2,1-5H3,(H,23,28)/p+1/t15-,16+,17-,22-/m0/s1
SMILES: C[C@]12CCC(=O)N(C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4I)C)C
InChI: InChI=1S/C19H28INO/c1-18-10-8-14-12(13(18)5-6-15(18)20)4-7-16-19(14,2)11-9-17(22)21(16)3/h6,12-14,16H,4-5,7-11H2,1-3H3/t12-,13-,14-,16?,18-,19+/m0/s1
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@H]([C@H]([C@@H](O3)CSCC(F)(F)F)O)O)N
InChI: InChI=1S/C12H14F3N5O3S/c13-12(14,15)2-24-1-5-7(21)8(22)11(23-5)20-4-19-6-9(16)17-3-18-10(6)20/h3-5,7-8,11,21-22H,1-2H2,(H2,16,17,18)/t5-,7-,8-,11-/m0/s1
SMILES: C[C@H](CCC(=O)NN1[C@@H]([C@H](C1=O)Cl)C2=CC=C(C=C2)[N+](=O)[O-])[C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@H](C6)O)C)C
InChI: InChI=1S/C33H46ClN3O5/c1-19(4-13-28(39)35-36-30(29(34)31(36)40)20-5-8-22(9-6-20)37(41)42)25-11-12-26-24-10-7-21-18-23(38)14-16-32(21,2)27(24)15-17-33(25,26)3/h5-6,8-9,19,21,23-27,29-30,38H,4,7,10-18H2,1-3H3,(H,35,39)/t19-,21+,23-,24+,25-,26+,27+,29-,30-,32+,33-/m1/s1
SMILES: CCOC1=CC2=C(C(=C1)[N+](=O)[O-])N[C@@H]([C@@H]3[C@H]2C=CC3)C(C)C
InChI: InChI=1S/C17H22N2O3/c1-4-22-11-8-14-12-6-5-7-13(12)16(10(2)3)18-17(14)15(9-11)19(20)21/h5-6,8-10,12-13,16,18H,4,7H2,1-3H3/t12-,13+,16-/m1/s1
SMILES: CN(CC1=CC=C(C=C1)OC)C(=S)N[C@@H]2C[C@H]3CC[C@@H]2C3
InChI: InChI=1S/C17H24N2OS/c1-19(11-12-4-7-15(20-2)8-5-12)17(21)18-16-10-13-3-6-14(16)9-13/h4-5,7-8,13-14,16H,3,6,9-11H2,1-2H3,(H,18,21)/t13-,14+,16+/m0/s1
SMILES: CCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\O)/C3=CSC(=N3)N)SC1)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C27H25N5O5S2/c1-2-15-13-38-25-20(30-23(33)19(31-36)18-14-39-27(28)29-18)24(34)32(25)21(15)26(35)37-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,14,20,22,25,36H,2,13H2,1H3,(H2,28,29)(H,30,33)/b31-19-/t20-,25-/m1/s1
SMILES: COC1=CC=C(C=C1)[C@@H]2CC3=CC(=C(C=C3[C@@H]([C@H]2C4=CC=C(C=C4)OC)C5=CC(=C(C=C5)OC)OC)OC)OC
InChI: InChI=1S/C34H36O6/c1-35-25-12-7-21(8-13-25)27-17-24-19-31(39-5)32(40-6)20-28(24)34(23-11-16-29(37-3)30(18-23)38-4)33(27)22-9-14-26(36-2)15-10-22/h7-16,18-20,27,33-34H,17H2,1-6H3/t27-,33-,34-/m0/s1
SMILES: CS(=O)(=O)O[C@@H]1CC[C@H]2[C@@H](C1)[C@H]3CN2CC4=CC5=C(C=C34)OCO5
InChI: InChI=1S/C17H21NO5S/c1-24(19,20)23-11-2-3-15-13(5-11)14-8-18(15)7-10-4-16-17(6-12(10)14)22-9-21-16/h4,6,11,13-15H,2-3,5,7-9H2,1H3/t11-,13+,14+,15+/m1/s1
SMILES: CC1=CC(=CC(=C1)NC(=O)[C@H]2[C@@H](NC(=O)NC2=C)C3=CC(=C(C=C3)O)OC)C
InChI: InChI=1S/C21H23N3O4/c1-11-7-12(2)9-15(8-11)23-20(26)18-13(3)22-21(27)24-19(18)14-5-6-16(25)17(10-14)28-4/h5-10,18-19,25H,3H2,1-2,4H3,(H,23,26)(H2,22,24,27)/t18-,19+/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)OP(OCCC#N)O[C@H](C6=CC(=CC(=C6)OC)OC)C(=O)C7=CC=CC=C7
InChI: InChI=1S/C48H46N3O10P/c1-33-31-51(47(54)50-46(33)53)43-30-41(42(59-43)32-57-48(36-19-10-5-11-20-36,37-21-12-6-13-22-37)38-23-14-7-15-24-38)60-62(58-26-16-25-49)61-45(44(52)34-17-8-4-9-18-34)35-27-39(55-2)29-40(28-35)56-3/h4-15,17-24,27-29,31,41-43,45H,16,26,30,32H2,1-3H3,(H,50,53,54)/t41-,42+,43+,45+,62?/m0/s1
SMILES: C1=CC=C(C=C1)C(=O)[C@@H]2[C@H]([C@]3([C@@H]4N2C=CC5=CC=CC=C45)C6=CC=CC=C6NC3=O)C(=O)C7=CC=CC=C7Cl
InChI: InChI=1S/C33H23ClN2O3/c34-25-16-8-6-14-23(25)30(38)27-28(29(37)21-11-2-1-3-12-21)36-19-18-20-10-4-5-13-22(20)31(36)33(27)24-15-7-9-17-26(24)35-32(33)39/h1-19,27-28,31H,(H,35,39)/t27-,28-,31+,33-/m0/s1