EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1C[C@@H]2C[C@H]1C[C@@H]2CC(=O)OCC(=O)C3=CC4=C(C=C3)OCC(=O)N4
InChI: InChI=1S/C19H21NO5/c21-16(13-3-4-17-15(7-13)20-18(22)10-24-17)9-25-19(23)8-14-6-11-1-2-12(14)5-11/h3-4,7,11-12,14H,1-2,5-6,8-10H2,(H,20,22)/t11-,12+,14+/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)OC(=O)NCCO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)N=C(N)N
InChI: InChI=1S/C21H35N5O14/c1-7(29)25-12-8(26-20(22)23)4-10(18(34)35)38-17(12)16(9(30)5-27)40-21(36)24-2-3-37-19-15(33)14(32)13(31)11(6-28)39-19/h4,8-9,11-17,19,27-28,30-33H,2-3,5-6H2,1H3,(H,24,36)(H,25,29)(H,34,35)(H4,22,23,26)/t8-,9+,11+,12+,13+,14-,15-,16+,17+,19-/m0/s1
SMILES: CCCN([C@H]1CC(=NOCC)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)OC(=O)NCC5=CC=CC=C5)OCC=C)CCCCO)CCCCO)C(=O)C6CC6
InChI: InChI=1S/C44H59N3O8/c1-4-22-47(42(50)31-18-19-31)39-28-37(46-53-6-3)35-26-32(16-10-12-23-48)34(17-11-13-24-49)40-36-27-33(54-43(51)45-29-30-14-8-7-9-15-30)20-21-38(36)55-44(39,41(35)40)52-25-5-2/h5,7-9,14-15,20-21,26-27,31-32,34,39-41,48-49H,2,4,6,10-13,16-19,22-25,28-29H2,1,3H3,(H,45,51)/t32-,34+,39-,40+,41+,44+/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H](C[C@H](O1)OCC(F)(F)F)OC(=O)C)OC(=O)C
InChI: InChI=1S/C14H19F3O8/c1-7(18)21-5-11-13(24-9(3)20)10(23-8(2)19)4-12(25-11)22-6-14(15,16)17/h10-13H,4-6H2,1-3H3/t10-,11-,12+,13+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)SC)N=[N+]=[N-])OCC2=CC=CC=C2)OCC3=CC=C(C=C3)OC
InChI: InChI=1S/C24H29N3O6S/c1-16(28)30-15-20-22(31-14-18-9-11-19(29-2)12-10-18)23(21(26-27-25)24(33-20)34-3)32-13-17-7-5-4-6-8-17/h4-12,20-24H,13-15H2,1-3H3/t20-,21-,22-,23-,24-/m1/s1
SMILES: C=CC[C@@H]([C@@H]1[C@H]([C@@H](CS1)OCC2=CC=CC=C2)OCC3=CC=CC=C3)O
InChI: InChI=1S/C22H26O3S/c1-2-9-19(23)22-21(25-15-18-12-7-4-8-13-18)20(16-26-22)24-14-17-10-5-3-6-11-17/h2-8,10-13,19-23H,1,9,14-16H2/t19-,20+,21-,22+/m0/s1
SMILES: C[C@@H]1[C@H]2C3=C(C=CC(=C3)[N+](=O)[O-])O[C@@]1(N(C(=S)N2)C4=CC=C(C=C4)F)C
InChI: InChI=1S/C18H16FN3O3S/c1-10-16-14-9-13(22(23)24)7-8-15(14)25-18(10,2)21(17(26)20-16)12-5-3-11(19)4-6-12/h3-10,16H,1-2H3,(H,20,26)/t10-,16+,18+/m1/s1
SMILES: C[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(C=CC3=O)O)C)OC(=O)[C@]2(CO)O
InChI: InChI=1S/C15H20O6/c1-8-3-4-9-11(21-12(18)14(9,19)7-16)13(2)10(17)5-6-15(8,13)20/h5-6,8-9,11,16,19-20H,3-4,7H2,1-2H3/t8-,9+,11+,13-,14+,15+/m0/s1
SMILES: C1CC1(C#C[C@H]2[C@@H](CC(=O)[C@@H]2CCC3=CC=C(C=C3)C(=O)O)O)O
InChI: InChI=1S/C19H20O5/c20-16-11-17(21)15(7-8-19(24)9-10-19)14(16)6-3-12-1-4-13(5-2-12)18(22)23/h1-2,4-5,14-15,17,21,24H,3,6,9-11H2,(H,22,23)/t14-,15-,17-/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)/C=C/C2=CC=CC=C2F
InChI: InChI=1S/C19H23FN2O4/c1-13-6-2-5-9-16(13)21-19(25)22-17(23)12-26-18(24)11-10-14-7-3-4-8-15(14)20/h3-4,7-8,10-11,13,16H,2,5-6,9,12H2,1H3,(H2,21,22,23,25)/b11-10+/t13-,16-/m1/s1
SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]([C@H](C)O)[C@H](C#C)O[Si](C)(C)C(C)(C)C)O)O
InChI: InChI=1S/C18H34O6Si/c1-9-14(24-25(7,8)18(4,5)6)17(11(2)19)23-15-10-13(20)16(21)12(3)22-15/h1,11-17,19-21H,10H2,2-8H3/t11-,12-,13-,14-,15-,16+,17+/m0/s1
SMILES: CN1[C@H]2C[C@H](C[C@@]1(CN3[C@@H]2[C@H](C3=O)OC4=CC=CC=C4)O)O
InChI: InChI=1S/C16H20N2O4/c1-17-12-7-10(19)8-16(17,21)9-18-13(12)14(15(18)20)22-11-5-3-2-4-6-11/h2-6,10,12-14,19,21H,7-9H2,1H3/t10-,12+,13+,14-,16+/m1/s1
SMILES: CCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H](CN1CCCCC2CCCCC2)OC(=O)CCC)OC(=O)CCC)OC(=O)CCC
InChI: InChI=1S/C32H55NO8/c1-5-14-27(34)38-23-25-31(40-29(36)16-7-3)32(41-30(37)17-8-4)26(39-28(35)15-6-2)22-33(25)21-13-12-20-24-18-10-9-11-19-24/h24-26,31-32H,5-23H2,1-4H3/t25-,26+,31-,32-/m1/s1
SMILES: C[C@H]1CC[C@@H]([C@H](C1)OCC(=O)N(CCOC)[C@@H]2CC(=C[C@@H]([C@H]2O)OC3=C(C=C(C=C3I)CO)OC)C(=O)NCCO)C(C)C
InChI: InChI=1S/C32H49IN2O9/c1-19(2)23-7-6-20(3)12-26(23)43-18-29(38)35(9-11-41-4)25-15-22(32(40)34-8-10-36)16-27(30(25)39)44-31-24(33)13-21(17-37)14-28(31)42-5/h13-14,16,19-20,23,25-27,30,36-37,39H,6-12,15,17-18H2,1-5H3,(H,34,40)/t20-,23+,25+,26-,27-,30-/m0/s1
SMILES: CCCCC[C@H]1[C@@H](C[C@@H](N([C@@H]1C2=CC=CC=C2)C)C3=CC=CC=C3)O
InChI: InChI=1S/C23H31NO/c1-3-4-7-16-20-22(25)17-21(18-12-8-5-9-13-18)24(2)23(20)19-14-10-6-11-15-19/h5-6,8-15,20-23,25H,3-4,7,16-17H2,1-2H3/t20-,21+,22+,23+/m0/s1
SMILES: CO[C@@H]1[C@H]([C@@H]([C@H]2[C@H](O1)COC(O2)C3=CC=CC=C3)O)C#N
InChI: InChI=1S/C15H17NO5/c1-18-15-10(7-16)12(17)13-11(20-15)8-19-14(21-13)9-5-3-2-4-6-9/h2-6,10-15,17H,8H2,1H3/t10-,11+,12-,13+,14?,15-/m0/s1
SMILES: C1CC[C@@H]2[C@@H](C1)C2C(=O)NC3=CC=C(C=C3)C4=CC=C(C=C4)NC(=O)C5[C@@H]6[C@@H]5CCCC6
InChI: InChI=1S/C28H32N2O2/c31-27(25-21-5-1-2-6-22(21)25)29-19-13-9-17(10-14-19)18-11-15-20(16-12-18)30-28(32)26-23-7-3-4-8-24(23)26/h9-16,21-26H,1-8H2,(H,29,31)(H,30,32)/t21-,22-,23+,24+
SMILES: COC1=C(C=CC(=C1)[C@H]2C[C@]2(C#N)C3=NC4=CC=CC=C4N3)OC(F)F
InChI: InChI=1S/C19H15F2N3O2/c1-25-16-8-11(6-7-15(16)26-18(20)21)12-9-19(12,10-22)17-23-13-4-2-3-5-14(13)24-17/h2-8,12,18H,9H2,1H3,(H,23,24)/t12-,19-/m1/s1
SMILES: CCOC(=O)C1=CN(C2=NC(=C(C=C2C1=O)F)N3C[C@@H]([C@@H](C3)N)C)C4=CC=C(C=C4)OC
InChI: InChI=1S/C23H25FN4O4/c1-4-32-23(30)17-11-28(14-5-7-15(31-3)8-6-14)21-16(20(17)29)9-18(24)22(26-21)27-10-13(2)19(25)12-27/h5-9,11,13,19H,4,10,12,25H2,1-3H3/t13-,19+/m0/s1
SMILES: CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O.CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=O)CC4
InChI: InChI=1S/C18H21NO3.C15H13FO2/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h3,6,11-12,17H,4-5,7-9H2,1-2H3;2-10H,1H3,(H,17,18)/t11-,12+,17-,18-;/m0./s1
SMILES: CC1=C(C=C(C=C1)OC)CC[C@@H]2[C@H]3CC[C@@H]([C@]3(CCC2=O)C)[C@H](C)CCCC(C)C
InChI: InChI=1S/C28H44O2/c1-19(2)8-7-9-21(4)25-14-15-26-24(27(29)16-17-28(25,26)5)13-11-22-18-23(30-6)12-10-20(22)3/h10,12,18-19,21,24-26H,7-9,11,13-17H2,1-6H3/t21-,24-,25-,26-,28-/m1/s1
SMILES: C1C=C2[C@H]([C@@H]3[C@H]1S(=O)(=O)C4=CC=CC=C4S3(=O)=O)N([C@H](CC2=O)CCCOCC5=CC=CC=C5)C(=O)OC6=CC=CC=C6
InChI: InChI=1S/C32H31NO8S2/c34-26-20-23(12-9-19-40-21-22-10-3-1-4-11-22)33(32(35)41-24-13-5-2-6-14-24)30-25(26)17-18-29-31(30)43(38,39)28-16-8-7-15-27(28)42(29,36)37/h1-8,10-11,13-17,23,29-31H,9,12,18-21H2/t23-,29-,30+,31-/m0/s1
SMILES: C[C@@H]1CCC2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1
InChI: InChI=1S/C27H44O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22-,23+,24+,25-,26+,27?/m1/s1
SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C5C(=C(C=C4O)O)C(=O)[C@@H]([C@H](O5)C6=CC=C(C=C6)O)O)O
InChI: InChI=1S/C30H22O11/c31-14-5-1-12(2-6-14)28-24(25(37)21-17(34)9-16(33)10-20(21)40-28)22-18(35)11-19(36)23-26(38)27(39)29(41-30(22)23)13-3-7-15(32)8-4-13/h1-11,24,27-29,31-36,39H/t24-,27-,28+,29+/m0/s1
SMILES: CCN(CC)C1=CC=C(C=C1)[C@H]2[C@H]3CCCC[C@]3(CCN2C(=O)C4=CC=CC=C4)O
InChI: InChI=1S/C26H34N2O2/c1-3-27(4-2)22-15-13-20(14-16-22)24-23-12-8-9-17-26(23,30)18-19-28(24)25(29)21-10-6-5-7-11-21/h5-7,10-11,13-16,23-24,30H,3-4,8-9,12,17-19H2,1-2H3/t23-,24+,26-/m1/s1
SMILES: CCCCCCCCNC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C=CC(=O)N4CC)C)C
InChI: InChI=1S/C29H48N2O2/c1-5-7-8-9-10-11-20-30-27(33)24-14-13-22-21-12-15-25-29(4,19-17-26(32)31(25)6-2)23(21)16-18-28(22,24)3/h17,19,21-25H,5-16,18,20H2,1-4H3,(H,30,33)/t21-,22-,23-,24+,25+,28-,29+/m0/s1
SMILES: CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)CNP3OC4=C(C=C(C=C4C(C)(C)C)C(C)(C)C)C5=C(O3)C(=CC(=C5)C(C)(C)C)C(C)(C)C)OP6OC7=C(C=C(C=C7C(C)(C)C)C(C)(C)C)C8=C(O6)C(=CC(=C8)C(C)(C)C)C(C)(C)C)C
InChI: InChI=1S/C64H93NO8P2/c1-56(2,3)36-27-40-41-28-37(57(4,5)6)32-45(61(16,17)18)50(41)70-74(69-49(40)44(31-36)60(13,14)15)65-35-48-53(54-55(66-48)68-64(25,26)67-54)73-75-71-51-42(29-38(58(7,8)9)33-46(51)62(19,20)21)43-30-39(59(10,11)12)34-47(52(43)72-75)63(22,23)24/h27-34,48,53-55,65H,35H2,1-26H3/t48-,53+,54-,55-/m1/s1
SMILES: CCNC1=NC2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC4CCCC4
InChI: InChI=1S/C17H26N6O4/c1-2-18-17-22-11-14(21-9-5-3-4-6-9)19-8-20-15(11)23(17)16-13(26)12(25)10(7-24)27-16/h8-10,12-13,16,24-26H,2-7H2,1H3,(H,18,22)(H,19,20,21)/t10-,12-,13-,16-/m1/s1
SMILES: CC(C)[Si]1(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46)O)O[Si](O1)(C(C)C)C(C)C)C(C)C
InChI: InChI=1S/C36H49N3O8Si2/c1-21(2)48(22(3)4)44-20-30-33(46-49(47-48,23(5)6)24(7)8)32(40)34(45-30)39-18-17-31(37-35(39)41)38-36(42)43-19-29-27-15-11-9-13-25(27)26-14-10-12-16-28(26)29/h9-18,21-24,29-30,32-34,40H,19-20H2,1-8H3,(H,37,38,41,42)/t30-,32-,33-,34-/m1/s1
SMILES: CC(C)(C)OC(=O)N[C@@H](C[C@@]1(C[C@@H]2[C@H](O1)[C@H]([C@H](CO2)O)O)C(=O)OC)C(=O)OC
InChI: InChI=1S/C18H29NO10/c1-17(2,3)29-16(24)19-9(14(22)25-4)6-18(15(23)26-5)7-11-13(28-18)12(21)10(20)8-27-11/h9-13,20-21H,6-8H2,1-5H3,(H,19,24)/t9-,10-,11+,12-,13-,18+/m0/s1
SMILES: COCC(=O)N=C1N([C@H]2CS(=O)(=O)C[C@H]2S1)C3=CC(=C(C=C3)Cl)Cl
InChI: InChI=1S/C14H14Cl2N2O4S2/c1-22-5-13(19)17-14-18(8-2-3-9(15)10(16)4-8)11-6-24(20,21)7-12(11)23-14/h2-4,11-12H,5-7H2,1H3/t11-,12+/m0/s1
SMILES: CCCCC[C@H](/C=C/[C@@H]\1[C@H]([C@H](C/C1=N\OC)O)C/C=C\CCCC(=O)O)O
InChI: InChI=1S/C21H35NO5/c1-3-4-7-10-16(23)13-14-17-18(20(24)15-19(17)22-27-2)11-8-5-6-9-12-21(25)26/h5,8,13-14,16-18,20,23-24H,3-4,6-7,9-12,15H2,1-2H3,(H,25,26)/b8-5-,14-13+,22-19+/t16-,17-,18-,20+/m1/s1
SMILES: CC1=C[C@H](OC1=O)C[C@@H]([C@H](C)[C@H]2CC[C@@H]3[C@]4(CC[C@@H](C(C4CC[C@]3([C@]25CC(=O)OC5)C)(C)C)O)C)OC(=O)C
InChI: InChI=1S/C32H48O7/c1-18-14-21(39-28(18)36)15-23(38-20(3)33)19(2)22-8-9-25-30(6)12-11-26(34)29(4,5)24(30)10-13-31(25,7)32(22)16-27(35)37-17-32/h14,19,21-26,34H,8-13,15-17H2,1-7H3/t19-,21+,22-,23+,24?,25-,26+,30+,31-,32+/m1/s1
SMILES: CC1(O[C@H]2[C@H](O[C@@H]3[C@@H]([C@@H]2O1)OC(O3)(C)C)COC)C
InChI: InChI=1S/C13H22O6/c1-12(2)16-8-7(6-14-5)15-11-10(9(8)17-12)18-13(3,4)19-11/h7-11H,6H2,1-5H3/t7-,8+,9-,10-,11+/m1/s1
SMILES: C[C@@H](C(=O)OC)NP(=O)(OC1C([C@@]([C@@H](O1)N2C=NC3=C2N=CN=C3N(C)NS(=O)(=O)C)(C)O)O)OC4=CC=CC=C4
InChI: InChI=1S/C22H30N7O10PS/c1-13(19(31)36-4)26-40(33,38-14-9-7-6-8-10-14)39-20-16(30)22(2,32)21(37-20)29-12-25-15-17(23-11-24-18(15)29)28(3)27-41(5,34)35/h6-13,16,20-21,27,30,32H,1-5H3,(H,26,33)/t13-,16?,20?,21+,22+,40?/m0/s1
SMILES: CCNC(=O)NC1=CC=C(C=C1)[C@H]2O[C@H]([C@H]([C@H](O2)C3=CC=C(C=C3)CO)C)CSC4=CC=CC=C4C(=O)O
InChI: InChI=1S/C29H32N2O6S/c1-3-30-29(35)31-22-14-12-21(13-15-22)28-36-24(17-38-25-7-5-4-6-23(25)27(33)34)18(2)26(37-28)20-10-8-19(16-32)9-11-20/h4-15,18,24,26,28,32H,3,16-17H2,1-2H3,(H,33,34)(H2,30,31,35)/t18-,24+,26+,28+/m1/s1
SMILES: C[C@]12CCC(=O)C[C@]13C[C@H]([C@@H]4C2=CC[C@]5([C@H]4CC[C@@]56CCC(=O)O6)C)C(=O)O3
InChI: InChI=1S/C23H28O5/c1-20-8-4-15-18(16(20)5-9-22(20)10-6-17(25)27-22)14-12-23(28-19(14)26)11-13(24)3-7-21(15,23)2/h4,14,16,18H,3,5-12H2,1-2H3/t14-,16+,18-,20+,21-,22-,23+/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@H]1C)NC(=O)COC(=O)C2=CC=C(C=C2)OC[C@@H]3CCCO3
InChI: InChI=1S/C22H31NO5/c1-15-5-3-7-20(16(15)2)23-21(24)14-28-22(25)17-8-10-18(11-9-17)27-13-19-6-4-12-26-19/h8-11,15-16,19-20H,3-7,12-14H2,1-2H3,(H,23,24)/t15-,16+,19+,20+/m1/s1
SMILES: C1=NC2=C(C(=N1)[S-])N=CN2[C@H]3[C@@H]([C@@H]([C@@H](O3)CO)O)O
InChI: InChI=1S/C10H12N4O4S/c15-1-4-6(16)7(17)10(18-4)14-3-13-5-8(14)11-2-12-9(5)19/h2-4,6-7,10,15-17H,1H2,(H,11,12,19)/p-1/t4-,6+,7+,10+/m0/s1
SMILES: CC(C)C[C@H]1[C@@H]2[C@@H]([C@@H](N1)C3=CC=CC=C3)C(=O)N(C2=O)C4=CC=CC=C4
InChI: InChI=1S/C22H24N2O2/c1-14(2)13-17-18-19(20(23-17)15-9-5-3-6-10-15)22(26)24(21(18)25)16-11-7-4-8-12-16/h3-12,14,17-20,23H,13H2,1-2H3/t17-,18+,19-,20-/m0/s1
SMILES: C[N+]1([C@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@@H](CO)C4=CC=CC=C4)CC5CC5.[Br-]
InChI: InChI=1S/C21H28NO4.BrH/c1-22(11-13-7-8-13)17-9-15(10-18(22)20-19(17)26-20)25-21(24)16(12-23)14-5-3-2-4-6-14;/h2-6,13,15-20,23H,7-12H2,1H3;1H/q+1;/p-1/t15?,16-,17-,18-,19-,20+,22?;/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)CCC=C(C5=CC(=C(C(=C5)Cl)OCC(=O)O)C(=O)O)C6=CC(=C(C(=C6)Cl)OCC(=O)O)C(=O)O)C)C
InChI: InChI=1S/C49H64Cl2O10/c1-27(2)8-6-9-28(3)37-14-15-38-34-13-12-32-20-29(16-18-48(32,4)39(34)17-19-49(37,38)5)10-7-11-33(30-21-35(46(56)57)44(40(50)23-30)60-25-42(52)53)31-22-36(47(58)59)45(41(51)24-31)61-26-43(54)55/h11,21-24,27-29,32,34,37-39H,6-10,12-20,25-26H2,1-5H3,(H,52,53)(H,54,55)(H,56,57)(H,58,59)/t28?,29-,32-,34-,37+,38-,39-,48-,49+/m0/s1
SMILES: C[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C29H47N3O5Si2/c1-20-24(37-39(10,11)29(5,6)7)22(19-35-38(8,9)28(2,3)4)36-26(20)32-18-17-23(31-27(32)34)30-25(33)21-15-13-12-14-16-21/h12-18,20,22,24,26H,19H2,1-11H3,(H,30,31,33,34)/t20-,22-,24+,26-/m1/s1
SMILES: COC1=C(C=C2C(=C1)C(=NC(=N2)N[C@@H]3CCCC[C@@H]3NC(=O)C4=CC=CO4)N)OC
InChI: InChI=1S/C21H25N5O4/c1-28-17-10-12-15(11-18(17)29-2)25-21(26-19(12)22)24-14-7-4-3-6-13(14)23-20(27)16-8-5-9-30-16/h5,8-11,13-14H,3-4,6-7H2,1-2H3,(H,23,27)(H3,22,24,25,26)/t13-,14+/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)OCCCCCN=[N+]=[N-])C(=O)O)N=C(N)N
InChI: InChI=1S/C17H29N7O7/c1-9(26)22-13-10(23-17(18)19)7-12(16(28)29)31-15(13)14(11(27)8-25)30-6-4-2-3-5-21-24-20/h7,10-11,13-15,25,27H,2-6,8H2,1H3,(H,22,26)(H,28,29)(H4,18,19,23)/t10-,11+,13+,14+,15+/m0/s1
SMILES: COC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@@H]3[C@H](CCN3C(=O)C4=NC=CN=C4)NC(=O)NC5=CC(=CC=C5)SC
InChI: InChI=1S/C30H31N7O5S/c1-42-29(40)24(14-18-16-33-22-9-4-3-8-21(18)22)35-27(38)26-23(10-13-37(26)28(39)25-17-31-11-12-32-25)36-30(41)34-19-6-5-7-20(15-19)43-2/h3-9,11-12,15-17,23-24,26,33H,10,13-14H2,1-2H3,(H,35,38)(H2,34,36,41)/t23-,24+,26-/m0/s1
SMILES: CC(C)N(C(C)C)P(OCCC#N)O[C@@H]1[C@H](O[C@H]([C@@H]1OC(=O)N(C)CC#C)N2C=CC(=O)NC2=O)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC
InChI: InChI=1S/C44H52N5O10P/c1-9-26-47(6)43(52)58-40-39(59-60(56-28-13-25-45)49(30(2)3)31(4)5)37(57-41(40)48-27-24-38(50)46-42(48)51)29-55-44(32-14-11-10-12-15-32,33-16-20-35(53-7)21-17-33)34-18-22-36(54-8)23-19-34/h1,10-12,14-24,27,30-31,37,39-41H,13,26,28-29H2,2-8H3,(H,46,50,51)/t37-,39-,40-,41-,60?/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)C2=C(C=CC(=C2)S(=O)(=O)C)Cl
InChI: InChI=1S/C17H22ClNO5S/c1-11-5-3-4-6-15(11)19-16(20)10-24-17(21)13-9-12(25(2,22)23)7-8-14(13)18/h7-9,11,15H,3-6,10H2,1-2H3,(H,19,20)/t11-,15-/m0/s1
SMILES: C1C[C@H]2C[C@@H]1C[C@@H]2N3[C@H](SCC3=O)C4=CC=CC=C4[N+](=O)[O-]
InChI: InChI=1S/C16H18N2O3S/c19-15-9-22-16(12-3-1-2-4-13(12)18(20)21)17(15)14-8-10-5-6-11(14)7-10/h1-4,10-11,14,16H,5-9H2/t10-,11+,14+,16-/m1/s1
SMILES: CN(C(=O)N[C@H]1[C@H]2COC(=O)[C@@H]2[C@@H](C3=CC4=C(C=C13)OCO4)C5=CC(=O)C(=O)C(=C5)OC)N=O
InChI: InChI=1S/C22H19N3O9/c1-25(24-30)22(29)23-19-11-6-15-14(33-8-34-15)5-10(11)17(18-12(19)7-32-21(18)28)9-3-13(26)20(27)16(4-9)31-2/h3-6,12,17-19H,7-8H2,1-2H3,(H,23,29)/t12-,17+,18-,19+/m0/s1
SMILES: CC(=O)OC[C@H]1C[C@H]2[C@@H]([C@H]([C@H]1O)O)OC(O2)(C)C
InChI: InChI=1S/C12H20O6/c1-6(13)16-5-7-4-8-11(10(15)9(7)14)18-12(2,3)17-8/h7-11,14-15H,4-5H2,1-3H3/t7-,8+,9+,10+,11+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=NC(=NC(=C3N=C2Br)N)I)OC(=O)C)OC(=O)C
InChI: InChI=1S/C16H17BrIN5O7/c1-5(24)27-4-8-10(28-6(2)25)11(29-7(3)26)14(30-8)23-13-9(20-15(23)17)12(19)21-16(18)22-13/h8,10-11,14H,4H2,1-3H3,(H2,19,21,22)/t8-,10-,11-,14-/m1/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)CC2CCCC=C2)C(C)(C)C3=CC=CC=C3
InChI: InChI=1S/C24H34O2/c1-18-14-15-21(24(2,3)20-12-8-5-9-13-20)22(16-18)26-23(25)17-19-10-6-4-7-11-19/h5-6,8-10,12-13,18-19,21-22H,4,7,11,14-17H2,1-3H3/t18-,19?,21-,22-/m1/s1
SMILES: C1=CC=C(C=C1)CC[C@@H]2[C@H]([C@H](N(C(=O)N2CC3=CC(=C(C=C3)F)/C(=N/O)/N)CC4=CC(=C(C=C4)F)/C(=N/O)/N)CC5=CC=CC=C5)O
InChI: InChI=1S/C35H36F2N6O4/c36-28-14-11-24(17-26(28)33(38)40-46)20-42-30(16-13-22-7-3-1-4-8-22)32(44)31(19-23-9-5-2-6-10-23)43(35(42)45)21-25-12-15-29(37)27(18-25)34(39)41-47/h1-12,14-15,17-18,30-32,44,46-47H,13,16,19-21H2,(H2,38,40)(H2,39,41)/t30-,31-,32-/m1/s1
SMILES: C[C@]12CCCC(C1CC[C@@]([C@@H]2CCO[Si](C)(C)C(C)(C)C)(C)O)(C)C
InChI: InChI=1S/C22H44O2Si/c1-19(2,3)25(8,9)24-16-12-18-21(6)14-10-13-20(4,5)17(21)11-15-22(18,7)23/h17-18,23H,10-16H2,1-9H3/t17?,18-,21+,22-/m1/s1
SMILES: CC(C)COC(=O)C1=CC2=C(C=C1)N[C@H]([C@H]3[C@@H]2C=CC3)C4=CC=CC=C4
InChI: InChI=1S/C23H25NO2/c1-15(2)14-26-23(25)17-11-12-21-20(13-17)18-9-6-10-19(18)22(24-21)16-7-4-3-5-8-16/h3-9,11-13,15,18-19,22,24H,10,14H2,1-2H3/t18-,19+,22-/m0/s1
SMILES: CC1=C(N(C(=O)C(=N1)C2=C(C=C(C=C2)OC)Cl)C)N[C@H]3[C@H](CC4=CC=CC=C34)OC(=O)C
InChI: InChI=1S/C24H24ClN3O4/c1-13-23(27-21-17-8-6-5-7-15(17)11-20(21)32-14(2)29)28(3)24(30)22(26-13)18-10-9-16(31-4)12-19(18)25/h5-10,12,20-21,27H,11H2,1-4H3/t20-,21+/m0/s1
SMILES: CC[C@H]1CC=C2[C@H](C1)[C@@H](C(C(=N)C2C#N)(C#N)C#N)C3=CC=CS3
InChI: InChI=1S/C19H18N4S/c1-2-12-5-6-13-14(8-12)17(16-4-3-7-24-16)19(10-21,11-22)18(23)15(13)9-20/h3-4,6-7,12,14-15,17,23H,2,5,8H2,1H3/t12-,14-,15?,17+/m0/s1
SMILES: C[C@H]1CCC[C@@H]([C@H]1C)N2C[C@H](CC2=O)C(=O)OCC(=O)NC3=CC=C(C=C3)C
InChI: InChI=1S/C22H30N2O4/c1-14-7-9-18(10-8-14)23-20(25)13-28-22(27)17-11-21(26)24(12-17)19-6-4-5-15(2)16(19)3/h7-10,15-17,19H,4-6,11-13H2,1-3H3,(H,23,25)/t15-,16-,17-,19-/m0/s1
SMILES: C[C@]1(O[C@H]2[C@H]([C@@H]([C@H](O[C@H]2O1)CO)O)O)OCC=C
InChI: InChI=1S/C11H18O7/c1-3-4-15-11(2)17-9-8(14)7(13)6(5-12)16-10(9)18-11/h3,6-10,12-14H,1,4-5H2,2H3/t6-,7-,8+,9+,10+,11-/m1/s1
SMILES: C1CCC(C1)(CC(=O)N[C@@H]2C=C(C[C@H]([C@@H]2O)O)C(=O)NCCC(=O)N)CC(=O)O
InChI: InChI=1S/C19H29N3O7/c20-14(24)3-6-21-18(29)11-7-12(17(28)13(23)8-11)22-15(25)9-19(10-16(26)27)4-1-2-5-19/h7,12-13,17,23,28H,1-6,8-10H2,(H2,20,24)(H,21,29)(H,22,25)(H,26,27)/t12-,13-,17-/m1/s1
SMILES: C1[C@H]([C@@H]([C@H]([C@@H](O1)CC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C33H34O4/c1-5-13-26(14-6-1)21-30-32(36-23-28-17-9-3-10-18-28)33(37-24-29-19-11-4-12-20-29)31(25-35-30)34-22-27-15-7-2-8-16-27/h1-20,30-33H,21-25H2/t30-,31+,32-,33-/m0/s1
SMILES: CC1=NC(=CC=C1)NC(=O)C2=CC=CC(=C2)CN3[C@@H]([C@@H]([C@H]([C@H](N(C3=O)CC4=CC(=CC=C4)C(=O)NC5=CC=CC(=N5)C)CC6=CC=CC=C6)O)O)CC7=CC=CC=C7
InChI: InChI=1S/C47H46N6O5/c1-31-13-9-23-41(48-31)50-45(56)37-21-11-19-35(25-37)29-52-39(27-33-15-5-3-6-16-33)43(54)44(55)40(28-34-17-7-4-8-18-34)53(47(52)58)30-36-20-12-22-38(26-36)46(57)51-42-24-10-14-32(2)49-42/h3-26,39-40,43-44,54-55H,27-30H2,1-2H3,(H,48,50,56)(H,49,51,57)/t39-,40-,43+,44+/m1/s1
SMILES: C/C=C\1/CN([C@H]2CC3=C([C@H](C[C@@H]1[C@]2(CO)C(=O)OC)C4=C(C=C5C(=C4)C6=C(N5)[C@@]7(C[C@H]8C[C@@H]([C@@H]7N(C8)CC6)[C@H](C)O)C(=O)OC)OC)NC9=CC=CC=C39)C
InChI: InChI=1S/C44H54N4O7/c1-7-25-21-47(3)37-17-32-26-10-8-9-11-34(26)45-38(32)31(16-33(25)44(37,22-49)42(52)55-6)30-15-29-27-12-13-48-20-24-14-28(23(2)50)40(48)43(19-24,41(51)54-5)39(27)46-35(29)18-36(30)53-4/h7-11,15,18,23-24,28,31,33,37,40,45-46,49-50H,12-14,16-17,19-22H2,1-6H3/b25-7-/t23-,24+,28+,31+,33-,37-,40-,43+,44-/m0/s1
SMILES: CCOC(=O)C1(C[C@H]2C[C@H](CC[C@H]2CN1C(=O)C)CI)C(=O)OCC
InChI: InChI=1S/C18H28INO5/c1-4-24-16(22)18(17(23)25-5-2)9-15-8-13(10-19)6-7-14(15)11-20(18)12(3)21/h13-15H,4-11H2,1-3H3/t13-,14-,15+/m0/s1
SMILES: CN(C)C1=CC=C(C=C1)N2[C@H]3CS(=O)(=O)C[C@@H]3SC2=NC(=O)COC
InChI: InChI=1S/C16H21N3O4S2/c1-18(2)11-4-6-12(7-5-11)19-13-9-25(21,22)10-14(13)24-16(19)17-15(20)8-23-3/h4-7,13-14H,8-10H2,1-3H3/t13-,14-/m0/s1
SMILES: C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](S1)OP(=O)(O)O)O)O)O)O
InChI: InChI=1S/C6H13O8PS/c7-1-2-3(8)4(9)5(10)6(16-2)14-15(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6+/m1/s1
SMILES: C1[C@H]([C@H](O[C@H](O1)C2=CC(=C(C=C2)Cl)Cl)C3=CN=CC=C3)C/C=C\CCC(=O)O
InChI: InChI=1S/C21H21Cl2NO4/c22-17-9-8-14(11-18(17)23)21-27-13-16(5-2-1-3-7-19(25)26)20(28-21)15-6-4-10-24-12-15/h1-2,4,6,8-12,16,20-21H,3,5,7,13H2,(H,25,26)/b2-1-/t16-,20-,21+/m1/s1
SMILES: CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@@]2(C[S+](C)CC3=CC(=CC=C3)Br)O)OC(=O)NC(=O)CCl)OC)C
InChI: InChI=1S/C27H37BrClNO6S/c1-17(2)9-10-21-26(3,36-21)24-23(34-4)20(35-25(32)30-22(31)14-29)11-12-27(24,33)16-37(5)15-18-7-6-8-19(28)13-18/h6-9,13,20-21,23-24,33H,10-12,14-16H2,1-5H3/p+1/t20-,21-,23-,24-,26+,27+,37?/m1/s1
SMILES: C[C@H]1C[C@H]1C(=O)OCC(=O)N[C@@H](C2=CC=CC=C2)C3=CC=C(C=C3)OC(F)F
InChI: InChI=1S/C21H21F2NO4/c1-13-11-17(13)20(26)27-12-18(25)24-19(14-5-3-2-4-6-14)15-7-9-16(10-8-15)28-21(22)23/h2-10,13,17,19,21H,11-12H2,1H3,(H,24,25)/t13-,17+,19-/m0/s1
SMILES: CNC1=CC=CC=C1C(=O)NCCCCCC(=O)O[C@H]2C[C@@H](O[C@@H]2COP(=O)(O)O)N3C=CC(=NC3=O)N
InChI: InChI=1S/C23H32N5O9P/c1-25-16-8-5-4-7-15(16)22(30)26-11-6-2-3-9-21(29)37-17-13-20(28-12-10-19(24)27-23(28)31)36-18(17)14-35-38(32,33)34/h4-5,7-8,10,12,17-18,20,25H,2-3,6,9,11,13-14H2,1H3,(H,26,30)(H2,24,27,31)(H2,32,33,34)/t17-,18+,20+/m0/s1
SMILES: CCC1=CC=C(C=C1)N2C(=O)[C@@H]3[C@H](N(O[C@H]3C2=O)C4=CC=CC=C4)C5=CC=C(C=C5)O
InChI: InChI=1S/C25H22N2O4/c1-2-16-8-12-18(13-9-16)26-24(29)21-22(17-10-14-20(28)15-11-17)27(31-23(21)25(26)30)19-6-4-3-5-7-19/h3-15,21-23,28H,2H2,1H3/t21-,22-,23-/m1/s1
SMILES: CC(=CC(=O)OC)CC[C@@H]1[C@]2(CCCC([C@@H]2CC[C@@]1(C)OC=O)(C)C)C
InChI: InChI=1S/C22H36O4/c1-16(14-19(24)25-6)8-9-18-21(4)12-7-11-20(2,3)17(21)10-13-22(18,5)26-15-23/h14-15,17-18H,7-13H2,1-6H3/t17-,18+,21-,22+/m0/s1
SMILES: CCCCCCCC(=O)N(CC1=COC=C1)[C@@H]2C=C([C@H]3[C@@H]([C@H]2O)OC4=CC=CC=C34)C(=O)NCCO
InChI: InChI=1S/C28H36N2O6/c1-2-3-4-5-6-11-24(32)30(17-19-12-15-35-18-19)22-16-21(28(34)29-13-14-31)25-20-9-7-8-10-23(20)36-27(25)26(22)33/h7-10,12,15-16,18,22,25-27,31,33H,2-6,11,13-14,17H2,1H3,(H,29,34)/t22-,25+,26+,27+/m1/s1
SMILES: C[C@H]1CCC=C2[C@@]1([C@@H]([C@H]3[C@@H](C2)OC(=O)[C@@H]3CN[C@@H](C)C4=CC=CC=C4)O)C
InChI: InChI=1S/C23H31NO3/c1-14-8-7-11-17-12-19-20(21(25)23(14,17)3)18(22(26)27-19)13-24-15(2)16-9-5-4-6-10-16/h4-6,9-11,14-15,18-21,24-25H,7-8,12-13H2,1-3H3/t14-,15-,18+,19+,20+,21+,23+/m0/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@H]1CN(C([C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)NC2CCCCC2)C(=O)C3=CN=CC=C3
InChI: InChI=1S/C29H51N3O4Si2/c1-28(2,3)37(7,8)35-23-20-32(27(34)21-15-14-18-30-19-21)24(25(23)36-38(9,10)29(4,5)6)26(33)31-22-16-12-11-13-17-22/h14-15,18-19,22-25H,11-13,16-17,20H2,1-10H3,(H,31,33)/t23-,24?,25+/m0/s1
SMILES: CC1=CC(=CC(=C1)NC(=O)C2=CC(=CC=C2)N3C(=O)[C@H]4[C@@H]5C[C@H]([C@@H]4C3=O)C=C5)C
InChI: InChI=1S/C24H22N2O3/c1-13-8-14(2)10-18(9-13)25-22(27)17-4-3-5-19(12-17)26-23(28)20-15-6-7-16(11-15)21(20)24(26)29/h3-10,12,15-16,20-21H,11H2,1-2H3,(H,25,27)/t15-,16+,20-,21-/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)C[C@@H]2C(=O)NC3=CC=CC=C3S2
InChI: InChI=1S/C17H22N2O2S/c1-11-6-2-3-7-12(11)18-16(20)10-15-17(21)19-13-8-4-5-9-14(13)22-15/h4-5,8-9,11-12,15H,2-3,6-7,10H2,1H3,(H,18,20)(H,19,21)/t11-,12+,15+/m0/s1
SMILES: CC/C(=C/[C@H](C)C/C=C/C(=C/[C@@H](C)C(=O)[C@@H](C)[C@@H]([C@@H](C)C/C(=C/C(=O)NCCC1=CN=CC=C1)/C)O)/C)/C=C/[C@H]2[C@H](C=CC(=O)O2)C
InChI: InChI=1S/C40H56N2O5/c1-9-34(16-17-36-30(5)15-18-38(44)47-36)24-28(3)13-10-12-27(2)22-31(6)39(45)33(8)40(46)32(7)23-29(4)25-37(43)42-21-19-35-14-11-20-41-26-35/h10-12,14-18,20,22,24-26,28,30-33,36,40,46H,9,13,19,21,23H2,1-8H3,(H,42,43)/b12-10+,17-16+,27-22+,29-25+,34-24-/t28-,30+,31-,32+,33-,36+,40-/m1/s1
SMILES: C1C=CN(C(=C1C(=O)O)C(=O)O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O
InChI: InChI=1S/C22H29N6O20P3/c23-17-11-18(25-6-24-17)28(7-26-11)20-16(47-49(36,37)38)14(30)10(46-20)5-44-51(41,42)48-50(39,40)43-4-9-13(29)15(31)19(45-9)27-3-1-2-8(21(32)33)12(27)22(34)35/h1,3,6-7,9-10,13-16,19-20,29-31H,2,4-5H2,(H,32,33)(H,34,35)(H,39,40)(H,41,42)(H2,23,24,25)(H2,36,37,38)/t9-,10-,13-,14-,15-,16-,19-,20-/m1/s1
SMILES: CC1=CC2=C(C=C1)OC[C@@H]([C@@H]2C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C22H20O/c1-16-12-13-21-19(14-16)22(18-10-6-3-7-11-18)20(15-23-21)17-8-4-2-5-9-17/h2-14,20,22H,15H2,1H3/t20-,22-/m1/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=O)CCCC(=O)NC2=CC=C(C=C2)[N+](=O)[O-]
InChI: InChI=1S/C19H27N3O4/c1-13-5-3-6-17(14(13)2)21-19(24)8-4-7-18(23)20-15-9-11-16(12-10-15)22(25)26/h9-14,17H,3-8H2,1-2H3,(H,20,23)(H,21,24)/t13-,14+,17-/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(CC[C@@H](C4)OC(=O)OC5=CC=CC=C5)C)C
InChI: InChI=1S/C34H50O3/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-25-22-27(37-32(35)36-26-12-7-6-8-13-26)18-20-33(25,4)31(28)19-21-34(29,30)5/h6-8,12-14,23-24,27-31H,9-11,15-22H2,1-5H3/t24-,27-,28+,29-,30-,31+,33-,34+/m0/s1
SMILES: CC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC(=N3)C(=O)N)O)O
InChI: InChI=1S/C16H18N4O6/c1-8-2-4-9(5-3-8)16(24)25-6-10-11(21)12(22)15(26-10)20-7-18-14(19-20)13(17)23/h2-5,7,10-12,15,21-22H,6H2,1H3,(H2,17,23)/t10-,11-,12-,15-/m1/s1
SMILES: C[C@@]1(CC(=O)[C@H]([C@@H]([C@@H]1C(=O)OC)C2=CC=C(C=C2)Br)C(=O)OC)O
InChI: InChI=1S/C17H19BrO6/c1-17(22)8-11(19)13(15(20)23-2)12(14(17)16(21)24-3)9-4-6-10(18)7-5-9/h4-7,12-14,22H,8H2,1-3H3/t12-,13+,14+,17-/m0/s1