EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCOC(=O)[C@H]1[C@H](N1C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OC(C)(C)C
InChI: InChI=1S/C23H27NO4/c1-5-27-21(25)19-20(22(26)28-23(2,3)4)24(19)18(16-12-8-6-9-13-16)17-14-10-7-11-15-17/h6-15,18-20H,5H2,1-4H3/t19-,20+,24?/m1/s1
SMILES: CCSC1=NN2[C@@H]([C@H]3C(=O)CC(C=C3NC2=N1)(C)C)C4=CC=CC(=C4)C
InChI: InChI=1S/C20H24N4OS/c1-5-26-19-22-18-21-14-10-20(3,4)11-15(25)16(14)17(24(18)23-19)13-8-6-7-12(2)9-13/h6-10,16-17H,5,11H2,1-4H3,(H,21,22,23)/t16-,17-/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OCC(Cl)(Cl)Cl)OC3=CC=CC=C3)N=[N+]=[N-]
InChI: InChI=1S/C18H19Cl3N5O7P/c1-11-8-26(17(28)23-16(11)27)15-7-13(24-25-22)14(32-15)9-30-34(29,31-10-18(19,20)21)33-12-5-3-2-4-6-12/h2-6,8,13-15H,7,9-10H2,1H3,(H,23,27,28)/t13-,14+,15+,34?/m0/s1
SMILES: CC(=O)OCC1=C(C2[C@@H]([C@@H](C2=O)NC(=O)C3=CC4=CC(=CC(=C4OC3=O)Cl)Cl)S(=O)(=O)C1)C(=O)O
InChI: InChI=1S/C21H15Cl2NO10S/c1-7(25)33-5-9-6-35(31,32)18-14(13(9)20(28)29)16(26)15(18)24-19(27)11-3-8-2-10(22)4-12(23)17(8)34-21(11)30/h2-4,14-15,18H,5-6H2,1H3,(H,24,27)(H,28,29)/t14?,15-,18+/m1/s1
SMILES: CC1=CC(=CC(=C1O)C)[C@@H]2[C@H]3[C@@H](C[C@@H]4C2=CC[C@H]5[C@@H]4C(=O)N(C5=O)N(C)C6=C(C=CC(=N6)C(F)(F)F)Cl)C(=O)N(C3=O)N(C)C7=C(C=CC(=N7)C(F)(F)F)Cl
InChI: InChI=1S/C36H30Cl2F6N6O5/c1-14-11-16(12-15(2)28(14)51)25-17-5-6-18-26(33(54)49(31(18)52)47(3)29-21(37)7-9-23(45-29)35(39,40)41)19(17)13-20-27(25)34(55)50(32(20)53)48(4)30-22(38)8-10-24(46-30)36(42,43)44/h5,7-12,18-20,25-27,51H,6,13H2,1-4H3/t18-,19+,20+,25-,26-,27+/m0/s1
SMILES: CP(=O)(N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)COP(=O)([O-])[O-])O)O)[O-].[Na+].[Na+].[Na+]
InChI: InChI=1S/C7H17NO10P2.3Na/c1-19(12,13)8-4-6(10)5(9)3(18-7(4)11)2-17-20(14,15)16;;;/h3-7,9-11H,2H2,1H3,(H2,8,12,13)(H2,14,15,16);;;/q;3*+1/p-3/t3-,4-,5-,6-,7-;;;/m1.../s1
SMILES: CC(=O)O[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC2=CC=C(C=C2)OC)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)NC(=O)C(Cl)(Cl)Cl)OCC7=CC=CC=C7
InChI: InChI=1S/C51H54Cl3NO13/c1-33(57)64-47-46(63-31-37-21-13-6-14-22-37)44(40(27-56)66-49(47)65-39-25-23-38(59-2)24-26-39)68-48-42(55-50(58)51(52,53)54)45(62-30-36-19-11-5-12-20-36)43(61-29-35-17-9-4-10-18-35)41(67-48)32-60-28-34-15-7-3-8-16-34/h3-26,40-49,56H,27-32H2,1-2H3,(H,55,58)/t40-,41-,42-,43+,44-,45-,46+,47+,48+,49+/m1/s1
SMILES: COCC1=CC=CC(=C1)C[C@@H](CC[C@H]2[C@@H](CC(=O)[C@@H]2CCSCCCC(=O)OC)O)O
InChI: InChI=1S/C24H36O6S/c1-29-16-18-6-3-5-17(13-18)14-19(25)8-9-20-21(23(27)15-22(20)26)10-12-31-11-4-7-24(28)30-2/h3,5-6,13,19-22,25-26H,4,7-12,14-16H2,1-2H3/t19-,20-,21-,22-/m1/s1
SMILES: CC1CO[C@@]2(O1)C[C@@H]3CC[C@]2(C3(C)C)CS(=O)(=O)N(C)C
InChI: InChI=1S/C15H27NO4S/c1-11-9-19-15(20-11)8-12-6-7-14(15,13(12,2)3)10-21(17,18)16(4)5/h11-12H,6-10H2,1-5H3/t11?,12-,14+,15+/m0/s1
SMILES: C1[C@H]([C@@H](CS1(=O)=O)SC2=NN=C(S2)NC3=CC=CC=C3)O
InChI: InChI=1S/C12H13N3O3S3/c16-9-6-21(17,18)7-10(9)19-12-15-14-11(20-12)13-8-4-2-1-3-5-8/h1-5,9-10,16H,6-7H2,(H,13,14)/t9-,10-/m1/s1
SMILES: COC1=C(C=CC(=C1)C=C[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)NC6=CC=C(C=C6)F)C7=CC=C(C=C7)Cl)C(=O)N(C4=O)C8CCN(CC8)CC9=CC=CC=C9)O
InChI: InChI=1S/C47H44ClFN4O6/c1-59-41-25-28(8-20-40(41)54)7-19-38-35-17-18-36-42(45(57)52(43(36)55)34-21-23-51(24-22-34)27-29-5-3-2-4-6-29)37(35)26-39-44(56)53(50-33-15-13-32(49)14-16-33)46(58)47(38,39)30-9-11-31(48)12-10-30/h2-17,19-20,25,34,36-39,42,50,54H,18,21-24,26-27H2,1H3/t36-,37+,38-,39-,42-,47-/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=C4CN5C(=O)C6=CC=CC=C6C5=O)CSC7=CC=CC=C7C(=O)O
InChI: InChI=1S/C41H35NO7S/c1-25-35(24-50-36-13-7-6-12-34(36)40(46)47)48-41(49-37(25)28-16-14-26(23-43)15-17-28)29-20-18-27(19-21-29)31-9-3-2-8-30(31)22-42-38(44)32-10-4-5-11-33(32)39(42)45/h2-21,25,35,37,41,43H,22-24H2,1H3,(H,46,47)/t25-,35+,37+,41+/m1/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)[N+](=O)[O-]
InChI: InChI=1S/C39H27ClF4N4O8/c40-20-3-1-19(2-4-20)38-30(35(51)47(37(38)53)45-22-7-5-21(41)6-8-22)18-28-26(33(38)29-17-25(13-16-31(29)49)56-39(42,43)44)14-15-27-32(28)36(52)46(34(27)50)23-9-11-24(12-10-23)48(54)55/h1-14,16-17,27-28,30,32-33,45,49H,15,18H2/t27-,28+,30-,32-,33+,38+/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)O[C@H]2[C@@H]([C@H](C(=O)O2)CC3=CC(=CC=C3)O)CC4=CC(=CC=C4)O)C(C)C
InChI: InChI=1S/C28H36O5/c1-17(2)23-11-10-18(3)12-26(23)32-28-25(16-20-7-5-9-22(30)14-20)24(27(31)33-28)15-19-6-4-8-21(29)13-19/h4-9,13-14,17-18,23-26,28-30H,10-12,15-16H2,1-3H3/t18-,23+,24-,25-,26-,28-/m1/s1
SMILES: COC1=CC=CC(=C1)[C@H]2[C@H]3CN(CC=C3[C@@H](C(=N)C2(C#N)C#N)C#N)C(=O)N
InChI: InChI=1S/C20H18N6O2/c1-28-13-4-2-3-12(7-13)17-16-9-26(19(25)27)6-5-14(16)15(8-21)18(24)20(17,10-22)11-23/h2-5,7,15-17,24H,6,9H2,1H3,(H2,25,27)/t15-,16-,17-/m0/s1
SMILES: CC1=C(C(=O)N(C(=N1)C2=C(C=C(C=C2)N(C)C)Cl)C)N[C@H]3[C@H](CC4=CC=CC=C34)OC(=O)C
InChI: InChI=1S/C25H27ClN4O3/c1-14-22(28-23-18-9-7-6-8-16(18)12-21(23)33-15(2)31)25(32)30(5)24(27-14)19-11-10-17(29(3)4)13-20(19)26/h6-11,13,21,23,28H,12H2,1-5H3/t21-,23+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2OS(=O)(=O)[O-])F)[C@@H](CC4=C3C=CC(=C4)OCOC)CCCCCCCCCSCCCC(C(F)(F)F)(F)F.C[N+](C)(C)C
InChI: InChI=1S/C34H50F6O6S2.C4H12N/c1-32-16-14-27-26-13-12-25(45-22-44-2)20-24(26)19-23(30(27)28(32)21-29(35)31(32)46-48(41,42)43)11-8-6-4-3-5-7-9-17-47-18-10-15-33(36,37)34(38,39)40;1-5(2,3)4/h12-13,20,23,27-31H,3-11,14-19,21-22H2,1-2H3,(H,41,42,43);1-4H3/q;+1/p-1/t23-,27-,28+,29-,30-,31+,32+;/m1./s1
SMILES: C[C@@H]1C[C@H]([C@@H]2C=C(C=C[C@@H]2S1)Cl)OCC3=C(C=C(C=C3)C)C
InChI: InChI=1S/C19H23ClOS/c1-12-4-5-15(13(2)8-12)11-21-18-9-14(3)22-19-7-6-16(20)10-17(18)19/h4-8,10,14,17-19H,9,11H2,1-3H3/t14-,17+,18-,19+/m1/s1
SMILES: COC1=C(C=C2[C@@H](O[C@H]3CCCC[C@@H]3C2=C1)C4=CC5=C(C=C4)OCO5)OC
InChI: InChI=1S/C22H24O5/c1-23-19-10-15-14-5-3-4-6-17(14)27-22(16(15)11-20(19)24-2)13-7-8-18-21(9-13)26-12-25-18/h7-11,14,17,22H,3-6,12H2,1-2H3/t14-,17+,22+/m1/s1
SMILES: COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@]4([C@H]3C(=C[C@H]2C4=O)[C@@H]5[C@H](C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O
InChI: InChI=1S/C25H22O10/c1-33-16-4-9(2-3-14(16)27)18-11-7-12(20-13(18)8-34-25(20,32)24(11)31)23-22(30)21(29)19-15(28)5-10(26)6-17(19)35-23/h2-7,11,13,18,20,22-23,26-28,30,32H,8H2,1H3/t11-,13-,18+,20+,22+,23-,25-/m1/s1
SMILES: C[C@H]1[C@H]2CC3=C([C@@]1(CCN2CC4CC4)C)C=C5C(=C3)C=CN5C(=O)C(F)(F)F
InChI: InChI=1S/C22H25F3N2O/c1-13-18-10-16-9-15-5-7-27(20(28)22(23,24)25)19(15)11-17(16)21(13,2)6-8-26(18)12-14-3-4-14/h5,7,9,11,13-14,18H,3-4,6,8,10,12H2,1-2H3/t13-,18+,21+/m0/s1
SMILES: C1[C@@H]([C@H](CN1)CN(CC2=CC(=O)NC(=O)N2)C3=CC=C(C=C3)Cl)CC4=CC=CC=C4
InChI: InChI=1S/C23H25ClN4O2/c24-19-6-8-21(9-7-19)28(15-20-11-22(29)27-23(30)26-20)14-18-13-25-12-17(18)10-16-4-2-1-3-5-16/h1-9,11,17-18,25H,10,12-15H2,(H2,26,27,29,30)/t17-,18+/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC2[C@H]3[C@@H](C4[C@H]([C@@H]2OC(O3)O4)O)O
InChI: InChI=1S/C14H16O8S/c1-6-2-4-7(5-3-6)23(17,18)22-13-11-8(15)10-9(16)12(13)21-14(19-10)20-11/h2-5,8-16H,1H3/t8-,9-,10?,11-,12+,13?,14?/m1/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@]2([C@H]([C@@H](O1)N3C=CC(=O)NC3=O)O[Si](C)(C)C(C)(C)C)C(O2)C(=O)OC
InChI: InChI=1S/C24H42N2O8Si2/c1-22(2,3)35(8,9)31-14-15-24(18(33-24)20(28)30-7)17(34-36(10,11)23(4,5)6)19(32-15)26-13-12-16(27)25-21(26)29/h12-13,15,17-19H,14H2,1-11H3,(H,25,27,29)/t15-,17+,18?,19-,24+/m1/s1
SMILES: C1CS[C@@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CC3=CC(=CC(=C3)F)F)C4=CC=CC=C4
InChI: InChI=1S/C28H27F2N3O3S/c29-21-13-19(14-22(30)17-21)16-24(34)32-23(15-18-7-3-1-4-8-18)27(35)33-25-26(20-9-5-2-6-10-20)37-12-11-31-28(25)36/h1-10,13-14,17,23,25-26H,11-12,15-16H2,(H,31,36)(H,32,34)(H,33,35)/t23-,25-,26+/m0/s1
SMILES: CC(=O)O[C@H]1CC[C@H]2[C@@]1(CC=C3[C@@H]2CCC4=C3C=CC(=C4)OC(=O)C)C
InChI: InChI=1S/C22H26O4/c1-13(23)25-16-5-7-17-15(12-16)4-6-19-18(17)10-11-22(3)20(19)8-9-21(22)26-14(2)24/h5,7,10,12,19-21H,4,6,8-9,11H2,1-3H3/t19-,20+,21-,22-/m0/s1
SMILES: CCC(C)CSP1N([C@@H]([C@H](N1C)C2=CC(=CC=C2)C(F)(F)F)C3=CC(=CC=C3)C(F)(F)F)C
InChI: InChI=1S/C23H27F6N2PS/c1-5-15(2)14-33-32-30(3)20(16-8-6-10-18(12-16)22(24,25)26)21(31(32)4)17-9-7-11-19(13-17)23(27,28)29/h6-13,15,20-21H,5,14H2,1-4H3/t15?,20-,21-/m1/s1
SMILES: C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]3[C@@H]4CC5=CC=CC=C5C[C@H]4C(=O)N3C2(C)C
InChI: InChI=1S/C22H29NO2/c1-13-8-9-18-19(10-13)25-21-17-12-15-7-5-4-6-14(15)11-16(17)20(24)23(21)22(18,2)3/h4-7,13,16-19,21H,8-12H2,1-3H3/t13-,16-,17-,18-,19-,21+/m1/s1
SMILES: CC(C)CN(CC(C)C)C(=O)[C@@H]1C[C@@H]1C2=CC=C(C=C2)C(C)(C)C
InChI: InChI=1S/C22H35NO/c1-15(2)13-23(14-16(3)4)21(24)20-12-19(20)17-8-10-18(11-9-17)22(5,6)7/h8-11,15-16,19-20H,12-14H2,1-7H3/t19-,20-/m1/s1
SMILES: COC(=O)C1=CC=C(C=C1)NCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O
InChI: InChI=1S/C17H18N2O4/c1-23-17(22)11-6-8-12(9-7-11)18-10-19-15(20)13-4-2-3-5-14(13)16(19)21/h2-3,6-9,13-14,18H,4-5,10H2,1H3/t13-,14-/m1/s1
SMILES: CC1=CC=C(C=C1)C2=C(SC(=C2C(=O)OC)NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])C
InChI: InChI=1S/C22H25NO5S/c1-12-8-10-14(11-9-12)17-13(2)29-20(18(17)22(27)28-3)23-19(24)15-6-4-5-7-16(15)21(25)26/h8-11,15-16H,4-7H2,1-3H3,(H,23,24)(H,25,26)/p-1/t15-,16+/m1/s1
SMILES: CC1=C(C=C(C=C1)S(=O)(=O)N2CCOCC2)C(=O)N3CC[C@@H]4CCCC[C@@H]4C3
InChI: InChI=1S/C21H30N2O4S/c1-16-6-7-19(28(25,26)23-10-12-27-13-11-23)14-20(16)21(24)22-9-8-17-4-2-3-5-18(17)15-22/h6-7,14,17-18H,2-5,8-13,15H2,1H3/t17-,18+/m0/s1
SMILES: CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)C=[S+]C3=CC=CC=C3)OCC4=CC=CC=C4)C
InChI: InChI=1S/C21H23O4S/c1-21(2)24-19-18(22-13-15-9-5-3-6-10-15)17(23-20(19)25-21)14-26-16-11-7-4-8-12-16/h3-12,14,17-20H,13H2,1-2H3/q+1/t17-,18+,19-,20-/m1/s1
SMILES: CCCCCCCCCCCCCCCCCCCCCCOC[C@H](CO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)NC(=O)C)OS(=O)(=O)O)C(=O)O)OCCCCCCCCCCCCCCCCCCCCCC
InChI: InChI=1S/C58H113NO23S4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-75-47-51(76-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)48-77-58(57(61)62)46-52(80-84(66,67)68)54(59-50(3)60)56(79-58)55(82-86(72,73)74)53(81-85(69,70)71)49-78-83(63,64)65/h51-56H,4-49H2,1-3H3,(H,59,60)(H,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)/t51-,52+,53-,54-,55-,56-,58-/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)C5=CC=CC=C5)C6=C(C=C(C=C6)O)OC
InChI: InChI=1S/C30H25NO6/c1-15-12-23(33)22-14-21-18(25(27(22)28(15)34)19-9-8-17(32)13-24(19)37-2)10-11-20-26(21)30(36)31(29(20)35)16-6-4-3-5-7-16/h3-10,12-13,20-21,25-26,32H,11,14H2,1-2H3/t20-,21+,25+,26-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@@](O2)(CO3)COC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)OS(=O)(=O)C
InChI: InChI=1S/C31H30N2O8S/c1-21-18-33(29(35)32-27(21)34)28-25-26(41-42(2,36)37)30(40-28,19-38-25)20-39-31(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-18,25-26,28H,19-20H2,1-2H3,(H,32,34,35)/t25-,26+,28-,30-/m1/s1
SMILES: CC(C)(C)OC(=O)NC(C1=CC=CC=C1)C(=C)C(=O)O[C@@H]2CCCC[C@H]2C3=CC=CC=C3
InChI: InChI=1S/C27H33NO4/c1-19(24(21-15-9-6-10-16-21)28-26(30)32-27(2,3)4)25(29)31-23-18-12-11-17-22(23)20-13-7-5-8-14-20/h5-10,13-16,22-24H,1,11-12,17-18H2,2-4H3,(H,28,30)/t22-,23+,24?/m0/s1
SMILES: CCOC(=O)[C@@H]1[C@H](CC2=C3[C@]1(C(=O)C4=C(C3=NO2)C(=CC=C4)OC)O)C
InChI: InChI=1S/C19H19NO6/c1-4-25-18(22)14-9(2)8-12-15-16(20-26-12)13-10(17(21)19(14,15)23)6-5-7-11(13)24-3/h5-7,9,14,23H,4,8H2,1-3H3/t9-,14-,19+/m0/s1
SMILES: CC(=O)O[C@@H]1[C@H](OC([C@@H]1OC(=O)C)OC(=O)C)CCC(=O)N2[C@@H]3[C@@H](CC4=CC=CC=C34)OC2=O
InChI: InChI=1S/C23H25NO10/c1-11(25)30-20-16(33-22(32-13(3)27)21(20)31-12(2)26)8-9-18(28)24-19-15-7-5-4-6-14(15)10-17(19)34-23(24)29/h4-7,16-17,19-22H,8-10H2,1-3H3/t16-,17-,19+,20-,21-,22?/m1/s1
SMILES: C[C@@H]1CC[C@@]2([C@H]([C@]3(C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)O)C)OC1
InChI: InChI=1S/C27H42O4/c1-16-7-12-26(30-15-16)17(2)27(29)23(31-26)14-22-20-6-5-18-13-19(28)8-10-24(18,3)21(20)9-11-25(22,27)4/h5,16-17,19-23,28-29H,6-15H2,1-4H3/t16-,17-,19+,20?,21?,22?,23?,24+,25+,26-,27-/m1/s1
SMILES: C1=CC=C2C(=C1)C(=O)N(C2=O)CCC(=O)C3=NN[C@H]4[C@@H]3C(=O)N(C4=O)C5=CC(=CC=C5)Cl
InChI: InChI=1S/C22H15ClN4O5/c23-11-4-3-5-12(10-11)27-21(31)16-17(24-25-18(16)22(27)32)15(28)8-9-26-19(29)13-6-1-2-7-14(13)20(26)30/h1-7,10,16,18,25H,8-9H2/t16-,18+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)C[C@@H](C4=C3C=CC(=C4)O)NC(=O)COCC(=O)O
InChI: InChI=1S/C22H29NO7/c1-22-5-4-13-12-3-2-11(24)6-15(12)17(23-19(26)9-30-10-20(27)28)7-14(13)16(22)8-18(25)21(22)29/h2-3,6,13-14,16-18,21,24-25,29H,4-5,7-10H2,1H3,(H,23,26)(H,27,28)/t13-,14-,16+,17+,18-,21+,22+/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N3C(=C(N=N3)C(=O)OC)CO
InChI: InChI=1S/C15H19N5O7/c1-7-4-19(15(25)16-13(7)23)11-3-8(10(6-22)27-11)20-9(5-21)12(17-18-20)14(24)26-2/h4,8,10-11,21-22H,3,5-6H2,1-2H3,(H,16,23,25)/t8-,10+,11+/m0/s1
SMILES: C1CC[C@]2([C@@H](C1)[C@H](C3=C(O2)C=CC(=C3)[N+](=O)[O-])C#CC4=CC=CC=C4)N5CCOCC5
InChI: InChI=1S/C25H26N2O4/c28-27(29)20-10-12-24-22(18-20)21(11-9-19-6-2-1-3-7-19)23-8-4-5-13-25(23,31-24)26-14-16-30-17-15-26/h1-3,6-7,10,12,18,21,23H,4-5,8,13-17H2/t21-,23-,25-/m0/s1
SMILES: C[C@]12CC[C@@H]3[C@]4(CCC(C[C@]45C=C[C@@]3([C@@H]1CC[C@]2(CN6CCC[C@@H]6C(C7=CC=CC=C7)(C8=CC=CC=C8)O)O)C(=C5)C(=O)C9=CC1=CC=CC=C1S9)O)C
InChI: InChI=1S/C48H53NO4S/c1-43-22-19-35(50)29-45(43)25-26-47(36(30-45)42(51)38-28-32-12-9-10-17-37(32)54-38)39(43)20-23-44(2)40(47)21-24-46(44,52)31-49-27-11-18-41(49)48(53,33-13-5-3-6-14-33)34-15-7-4-8-16-34/h3-10,12-17,25-26,28,30,35,39-41,50,52-53H,11,18-24,27,29,31H2,1-2H3/t35?,39-,40-,41-,43-,44+,45+,46-,47-/m1/s1
SMILES: CCOC1=CC=CC=C1NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O
InChI: InChI=1S/C22H26N2O6/c1-3-29-16-7-5-4-6-15(16)23-17(25)11-30-22(28)12(2)24-20(26)18-13-8-9-14(10-13)19(18)21(24)27/h4-7,12-14,18-19H,3,8-11H2,1-2H3,(H,23,25)/t12-,13-,14+,18-,19-/m0/s1
SMILES: CC1=CC(=O)C2=C(C1=O)[C@H](C3=CC[C@H]4[C@@H]([C@@H]3C2)C(=O)N(C4=O)CCC(=O)O)C5=CC(=C(C(=C5Br)Br)O)OC
InChI: InChI=1S/C27H23Br2NO8/c1-10-7-16(31)14-8-13-11(3-4-12-20(13)27(37)30(26(12)36)6-5-18(32)33)19(21(14)24(10)34)15-9-17(38-2)25(35)23(29)22(15)28/h3,7,9,12-13,19-20,35H,4-6,8H2,1-2H3,(H,32,33)/t12-,13+,19+,20-/m0/s1
SMILES: CC[C@]12CCC3C(C1CC[C@@H]2OS(=O)(=O)NC(=O)C)CCC4=CC(=C(C=C34)OC)OS(=O)(=O)NC(=O)C
InChI: InChI=1S/C24H34N2O9S2/c1-5-24-11-10-17-18(20(24)8-9-23(24)35-37(31,32)26-15(3)28)7-6-16-12-22(21(33-4)13-19(16)17)34-36(29,30)25-14(2)27/h12-13,17-18,20,23H,5-11H2,1-4H3,(H,25,27)(H,26,28)/t17?,18?,20?,23-,24-/m0/s1
SMILES: COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NC4=C5C(=NC=N4)N(C=N5)[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)OC(C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=C(C=C9)OC
InChI: InChI=1S/C51H47N5O7/c1-60-40-27-23-36(24-28-40)50(34-15-7-3-8-16-34,35-17-9-4-10-18-35)55-47-43-48(53-32-52-47)56(33-54-43)49-46(45(59)44(58)42(31-57)62-49)63-51(37-19-11-5-12-20-37,38-21-13-6-14-22-38)39-25-29-41(61-2)30-26-39/h3-30,32-33,42,44-46,49,57-59H,31H2,1-2H3,(H,52,53,55)/t42-,44+,45+,46-,49-/m1/s1
SMILES: CC(C)[C@@H]1C(OC(=O)N1C(=O)[C@@H]([C@@H]2C(=O)C=CC(=CCCO[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3OC)CO)OCC4=CC=CC=C4)OCC5=CC=CC=C5)O2)OC)(C)C
InChI: InChI=1S/C40H51NO12/c1-25(2)36-40(3,4)53-39(45)41(36)37(44)34(46-5)31-29(43)20-19-28(51-31)18-13-21-48-35-33(50-24-27-16-11-8-12-17-27)32(30(22-42)52-38(35)47-6)49-23-26-14-9-7-10-15-26/h7-12,14-20,25,30-36,38,42H,13,21-24H2,1-6H3/t30-,31+,32-,33+,34-,35+,36-,38+/m1/s1
SMILES: C[C@@H]([C@@]1(CN(C[C@H]1C2=CC(=C(C=C2)OC)OC3=CC=C(C=C3)OC4=CC=CC=C4)C(=O)OC)C)O
InChI: InChI=1S/C28H31NO6/c1-19(30)28(2)18-29(27(31)33-4)17-24(28)20-10-15-25(32-3)26(16-20)35-23-13-11-22(12-14-23)34-21-8-6-5-7-9-21/h5-16,19,24,30H,17-18H2,1-4H3/t19-,24-,28-/m0/s1
SMILES: C1[C@@H]([C@H]([C@@H]([C@@H]1N2C=NC3=C(N=CN=C32)N)O)O)CO
InChI: InChI=1S/C11H15N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h3-6,8-9,17-19H,1-2H2,(H2,12,13,14)/t5-,6-,8-,9-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C2C=CC4=C3C[C@H]([C@@H](C4O)C(=O)C)C(=C)C)C
InChI: InChI=1S/C25H27NO4S/c1-14(2)20-12-21-19(25(28)24(20)17(5)27)10-11-22-23(21)16(4)13-26(22)31(29,30)18-8-6-15(3)7-9-18/h6-11,13,20,24-25,28H,1,12H2,2-5H3/t20-,24-,25?/m0/s1
SMILES: CC1=C(C=C(C=C1)N2C(=O)[C@H]3[C@H](C2=O)N(N=N3)CC(=O)NC4=CC=C(C=C4)Cl)C
InChI: InChI=1S/C20H18ClN5O3/c1-11-3-8-15(9-12(11)2)26-19(28)17-18(20(26)29)25(24-23-17)10-16(27)22-14-6-4-13(21)5-7-14/h3-9,17-18H,10H2,1-2H3,(H,22,27)/t17-,18-/m1/s1
SMILES: COC1=C(C=C(C=C1)S(=O)(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)I
InChI: InChI=1S/C14H18INO3S/c1-19-14-5-4-11(8-12(14)15)20(17,18)16-13-7-9-2-3-10(13)6-9/h4-5,8-10,13,16H,2-3,6-7H2,1H3/t9-,10+,13-/m0/s1
SMILES: CC1=CC=C(C=C1)C2=NN(N=N2)CC(=O)N3[C@H]4CCN(C[C@@H]4C5=C3C=CC(=C5)C)C
InChI: InChI=1S/C23H26N6O/c1-15-4-7-17(8-5-15)23-24-26-28(25-23)14-22(30)29-20-9-6-16(2)12-18(20)19-13-27(3)11-10-21(19)29/h4-9,12,19,21H,10-11,13-14H2,1-3H3/t19-,21+/m1/s1
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@@H]3[C@@H](N4CCCN4[C@@H]3C2=O)C5=CC=CC=C5Cl
InChI: InChI=1S/C21H20ClN3O2/c1-13-7-9-14(10-8-13)25-20(26)17-18(15-5-2-3-6-16(15)22)23-11-4-12-24(23)19(17)21(25)27/h2-3,5-10,17-19H,4,11-12H2,1H3/t17-,18+,19+/m1/s1
SMILES: CN([C@H]1CC(=NOC2CCCCO2)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)O)OCC=C)CCCCO)CCCCO)C(=O)C=CC6=CC=C(C=C6)[N+](=O)[O-]
InChI: InChI=1S/C42H53N3O10/c1-3-23-53-42-37(44(2)38(49)20-15-28-13-16-30(17-14-28)45(50)51)27-35(43-55-39-12-6-9-24-52-39)33-25-29(10-4-7-21-46)32(11-5-8-22-47)40(41(33)42)34-26-31(48)18-19-36(34)54-42/h3,13-20,25-26,29,32,37,39-41,46-48H,1,4-12,21-24,27H2,2H3/t29-,32+,37-,39?,40+,41+,42+/m0/s1
SMILES: CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)OC/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C)C(C4=O)C(=O)OC)C)C.[Mg+2]
InChI: InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1/b34-26+;/t32?,33?,37-,41-,51?;/m0./s1
SMILES: C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5C4=CC=C6[C@@]5([C@H](C[C@H](C6)O)O)C)C)C)OC1
InChI: InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5-6,15-16,18,20-24,28-29H,7-14H2,1-4H3/t15-,16+,18+,20+,21+,22+,23+,24+,25+,26+,27-/m1/s1
SMILES: CC#CC1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)NC)C)O
InChI: InChI=1S/C28H33NO2/c1-4-14-28(31)15-13-25-23-11-7-19-16-21(30)10-12-22(19)26(23)24(17-27(25,28)2)18-5-8-20(29-3)9-6-18/h5-6,8-9,16,23-25,29,31H,7,10-13,15,17H2,1-3H3/t23-,24+,25-,27-,28?/m0/s1
SMILES: C[C@@H]1CN(C[C@@H]1N)C2=C(C3=C(C=C(C(=O)N3C=C2F)C(=O)O)C4CC4)C
InChI: InChI=1S/C19H22FN3O3/c1-9-6-22(8-15(9)21)17-10(2)16-12(11-3-4-11)5-13(19(25)26)18(24)23(16)7-14(17)20/h5,7,9,11,15H,3-4,6,8,21H2,1-2H3,(H,25,26)/t9-,15+/m1/s1
SMILES: C[C@@H]1CC[C@@]23CCC(=O)C2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CSC4CCN(C4)C(=O)C(C(C)C)N)C
InChI: InChI=1S/C31H50N2O5S/c1-8-29(6)15-23(38-24(35)17-39-21-11-14-33(16-21)28(37)25(32)18(2)3)30(7)19(4)9-12-31(20(5)27(29)36)13-10-22(34)26(30)31/h8,18-21,23,25-27,36H,1,9-17,32H2,2-7H3/t19-,20+,21?,23-,25?,26?,27+,29-,30+,31+/m1/s1
SMILES: [2H][Si](CC[C@@H]1C[C@H]2CCC[C@H]2[C@H]1C)([Si](C)(C)C)[Si](C)(C)C
InChI: InChI=1S/C17H38Si3/c1-14-15(13-16-9-8-10-17(14)16)11-12-18(19(2,3)4)20(5,6)7/h14-18H,8-13H2,1-7H3/t14-,15+,16+,17-/m0/s1/i18D
SMILES: COCC1=CN(N=N1)[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=S)NC4=CC=CC(=C4)C#N
InChI: InChI=1S/C18H20N6O3S/c1-25-8-13-7-24(23-22-13)15-10-27-16-14(9-26-17(15)16)21-18(28)20-12-4-2-3-11(5-12)6-19/h2-5,7,14-17H,8-10H2,1H3,(H2,20,21,28)/t14-,15-,16+,17+/m0/s1
SMILES: CC1=C(S[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O1)CO)OCC3=CC=CC=C3)OCOCC[Si](C)(C)C)C(=O)C
InChI: InChI=1S/C24H36O7SSi/c1-16(26)22-17(2)30-24-23(32-22)21(29-15-27-11-12-33(3,4)5)20(19(13-25)31-24)28-14-18-9-7-6-8-10-18/h6-10,19-21,23-25H,11-15H2,1-5H3/t19-,20-,21+,23-,24+/m1/s1
SMILES: C1=CC=C2[C@@H]3[C@H]([C@@H]([C@@H](C2=C1)C4=CC=CC(=C34)C=O)C#N)C#N
InChI: InChI=1S/C19H12N2O/c20-8-15-16(9-21)19-13-6-2-1-5-12(13)18(15)14-7-3-4-11(10-22)17(14)19/h1-7,10,15-16,18-19H/t15-,16-,18-,19+/m0/s1
SMILES: C1=CC=C(C(=C1)[N+](=O)[O-])O[C@@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O
InChI: InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-4-2-1-3-6(7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11+,12-/m0/s1
SMILES: CC1=C(C=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)CC5=C([C@H]4C6=C(C=C(C=C6)O)OC)C(=O)C(=CC5=O)C)Cl
InChI: InChI=1S/C31H26ClNO6/c1-14-4-5-16(11-23(14)32)33-30(37)20-9-8-18-21(27(20)31(33)38)13-22-24(35)10-15(2)29(36)28(22)26(18)19-7-6-17(34)12-25(19)39-3/h4-8,10-12,20-21,26-27,34H,9,13H2,1-3H3/t20-,21+,26+,27-/m0/s1
SMILES: CNC1=C2C(=NC(=N1)Cl)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](S3)C(=O)NCC4=CC(=CC=C4)F)O)O
InChI: InChI=1S/C18H18ClFN6O3S/c1-21-14-10-15(25-18(19)24-14)26(7-23-10)17-12(28)11(27)13(30-17)16(29)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,22,29)(H,21,24,25)/t11-,12+,13-,17+/m0/s1
SMILES: CC1(O[C@@H]2[C@H]3CCCC=C3C[C@@H]([C@@H]2O1)O[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C19H34O3Si/c1-18(2,3)23(6,7)22-15-12-13-10-8-9-11-14(13)16-17(15)21-19(4,5)20-16/h10,14-17H,8-9,11-12H2,1-7H3/t14-,15-,16+,17-/m0/s1
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@@H]3[C@H](N(O[C@H]3C2=O)C4=CC=CC=C4)C5=CN=CC=C5
InChI: InChI=1S/C23H19N3O3/c1-15-9-11-17(12-10-15)25-22(27)19-20(16-6-5-13-24-14-16)26(29-21(19)23(25)28)18-7-3-2-4-8-18/h2-14,19-21H,1H3/t19-,20-,21-/m1/s1
SMILES: C[C@@H]1[C@@H](N([C@@H]([C@@H](C1=O)C)C2=CC=CC=C2)/C(=C/C(=O)OC)/C(=O)OC)C3=CC=CC=C3
InChI: InChI=1S/C25H27NO5/c1-16-22(18-11-7-5-8-12-18)26(20(25(29)31-4)15-21(27)30-3)23(17(2)24(16)28)19-13-9-6-10-14-19/h5-17,22-23H,1-4H3/b20-15+/t16-,17+,22-,23+
SMILES: CS(=O)(=O)N1C=C(C2=CC=CC=C21)[C@H]3[C@@H]4[C@H]([C@@H](O3)O)C5=CC=CC=C5N4S(=O)(=O)C
InChI: InChI=1S/C20H20N2O6S2/c1-29(24,25)21-11-14(12-7-3-5-9-15(12)21)19-18-17(20(23)28-19)13-8-4-6-10-16(13)22(18)30(2,26)27/h3-11,17-20,23H,1-2H3/t17-,18+,19+,20-/m1/s1
SMILES: C[N@+]1(CCC2=CC(=C(C=C2[C@H]1C3=CC(=C(C(=C3)OC)OC)OC)OC)OC)CCCOC(=O)CCCCCC(=O)OCCC[N@+]4(CCC5=CC(=C(C=C5[C@@H]4C6=CC(=C(C(=C6)OC)OC)OC)OC)OC)C
InChI: InChI=1S/C55H76N2O14/c1-56(24-20-36-28-42(60-3)44(62-5)34-40(36)52(56)38-30-46(64-7)54(68-11)47(31-38)65-8)22-16-26-70-50(58)18-14-13-15-19-51(59)71-27-17-23-57(2)25-21-37-29-43(61-4)45(63-6)35-41(37)53(57)39-32-48(66-9)55(69-12)49(33-39)67-10/h28-35,52-53H,13-27H2,1-12H3/q+2/t52-,53+,56-,57+
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)N(C(=O)[C@]5([C@H]4C6=CC(=C(C(=C6Br)Br)O)OC)C7=CC=C(C=C7)OC)NC8=C(C=C(C=C8)Cl)Cl)[N+](=O)[O-]
InChI: InChI=1S/C42H34Br2Cl2N6O11/c1-48(2)36-29(51(58)59)14-20(15-30(36)52(60)61)49-38(54)23-11-10-22-24(32(23)40(49)56)16-26-39(55)50(47-28-12-7-19(45)13-27(28)46)41(57)42(26,18-5-8-21(62-3)9-6-18)33(22)25-17-31(63-4)37(53)35(44)34(25)43/h5-10,12-15,17,23-24,26,32-33,47,53H,11,16H2,1-4H3/t23-,24+,26-,32-,33+,42+/m0/s1
SMILES: C1C=C[C@@H]2[C@H]1CN3[C@H]([C@H]4CC=C[C@H]4C5=CC(=CC2=C53)F)C6=CC=C(C=C6)Br
InChI: InChI=1S/C24H21BrFN/c25-16-9-7-14(8-10-16)23-20-6-2-5-19(20)22-12-17(26)11-21-18-4-1-3-15(18)13-27(23)24(21)22/h1-2,4-5,7-12,15,18-20,23H,3,6,13H2/t15-,18-,19-,20+,23+/m1/s1
SMILES: C[C@@H]1CC[C@@]2([C@@H](CC3(C[C@@H]2[C@@]1(C)CC/C(=C/C(=O)OC)/C)OCCO3)C)C
InChI: InChI=1S/C23H38O4/c1-16(13-20(24)25-6)7-9-21(4)17(2)8-10-22(5)18(3)14-23(15-19(21)22)26-11-12-27-23/h13,17-19H,7-12,14-15H2,1-6H3/b16-13+/t17-,18-,19-,21+,22-/m1/s1
SMILES: CCCC(=O)N=C1N([C@@H]2CS(=O)(=O)C[C@H]2S1)C3=C(C=C(C=C3C)C)C
InChI: InChI=1S/C18H24N2O3S2/c1-5-6-16(21)19-18-20(14-9-25(22,23)10-15(14)24-18)17-12(3)7-11(2)8-13(17)4/h7-8,14-15H,5-6,9-10H2,1-4H3/t14-,15-/m1/s1
SMILES: C[C@@]12CCC[C@@]([C@@H]1CCC(=C)[C@@H]2CCC3=C(OC=C3)/C=C/C(=O)O)(C)C(=O)OC
InChI: InChI=1S/C24H32O5/c1-16-6-10-20-23(2,13-5-14-24(20,3)22(27)28-4)18(16)8-7-17-12-15-29-19(17)9-11-21(25)26/h9,11-12,15,18,20H,1,5-8,10,13-14H2,2-4H3,(H,25,26)/b11-9+/t18-,20+,23-,24+/m0/s1
SMILES: CCCCOC1=CC=C(C=C1)C(=O)O[C@@H]2C[C@@H](N(C[C@@H]2C)C)C
InChI: InChI=1S/C19H29NO3/c1-5-6-11-22-17-9-7-16(8-10-17)19(21)23-18-12-15(3)20(4)13-14(18)2/h7-10,14-15,18H,5-6,11-13H2,1-4H3/t14-,15-,18+/m0/s1
SMILES: C[C@H]1CC=C(O[C@H]1[C@H](C)CCC(=O)OC)CC[C@@H](C)[C@H](CC[C@H](C)C(=O)C)OC(=O)[C@H](C2=CC=CC=C2)OC
InChI: InChI=1S/C32H48O7/c1-21(25(5)33)15-19-28(39-32(35)31(37-7)26-11-9-8-10-12-26)22(2)13-17-27-18-14-23(3)30(38-27)24(4)16-20-29(34)36-6/h8-12,18,21-24,28,30-31H,13-17,19-20H2,1-7H3/t21-,22+,23-,24+,28-,30+,31-/m0/s1