EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC(=O)O[C@@]1(CCC2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)C(=O)COC(=O)COC
InChI: InChI=1S/C33H41NO7/c1-20(35)41-33(29(37)18-40-30(38)19-39-5)15-14-28-26-12-8-22-16-24(36)11-13-25(22)31(26)27(17-32(28,33)2)21-6-9-23(10-7-21)34(3)4/h6-7,9-10,16,26-28H,8,11-15,17-19H2,1-5H3/t26?,27-,28?,32+,33+/m1/s1
SMILES: C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@H]([C@H](O2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC(=CC=C4)C(F)(F)F)OC(=O)C5=CC=CC=C5
InChI: InChI=1S/C34H25F3O9/c35-34(36,37)25-18-10-17-24(19-25)32(41)45-28-27(44-30(39)22-13-6-2-7-14-22)26(20-42-29(38)21-11-4-1-5-12-21)43-33(28)46-31(40)23-15-8-3-9-16-23/h1-19,26-28,33H,20H2/t26-,27-,28-,33-/m1/s1
SMILES: C[C@H](CCC[C@@H](C)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O[Si](C)(C)C(C)(C)C)C)C)CO[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C39H74O2Si2/c1-28(27-40-42(11,12)36(3,4)5)16-15-17-29(2)33-20-21-34-32-19-18-30-26-31(41-43(13,14)37(6,7)8)22-24-38(30,9)35(32)23-25-39(33,34)10/h20,28-32,34-35H,15-19,21-27H2,1-14H3/t28-,29-,30+,31+,32+,34+,35+,38+,39-/m1/s1
SMILES: CC1=CC=CC=C1O[C@H]2[C@H](N(C2=O)CC3=CC4=C(C=C3)OCO4)C5=CC=CS5
InChI: InChI=1S/C22H19NO4S/c1-14-5-2-3-6-16(14)27-21-20(19-7-4-10-28-19)23(22(21)24)12-15-8-9-17-18(11-15)26-13-25-17/h2-11,20-21H,12-13H2,1H3/t20-,21+/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)CCN2C(=O)[C@@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C18H28N2O3/c1-12-6-2-5-9-15(12)19-16(21)10-11-20-17(22)13-7-3-4-8-14(13)18(20)23/h12-15H,2-11H2,1H3,(H,19,21)/t12-,13-,14+,15+/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=S)N2C[C@@H](OC3=CC=CC=C32)C(=O)OC
InChI: InChI=1S/C18H24N2O3S/c1-12-7-3-4-8-13(12)19-18(24)20-11-16(17(21)22-2)23-15-10-6-5-9-14(15)20/h5-6,9-10,12-13,16H,3-4,7-8,11H2,1-2H3,(H,19,24)/t12-,13-,16-/m1/s1
SMILES: CC1=C(C=C(C=C1)N(CC2=CC=CC=C2Cl)C3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)C
InChI: InChI=1S/C20H21ClN2O2S2/c1-13-7-8-16(9-14(13)2)23(10-15-5-3-4-6-17(15)21)20-22-18-11-27(24,25)12-19(18)26-20/h3-9,18-19H,10-12H2,1-2H3/t18-,19-/m1/s1
SMILES: COC1=CC=C(C=C1)C2=CN(N=N2)C[C@H]3C[C@@H]4CCN3C[C@@H]4C(=O)NC5CC5
InChI: InChI=1S/C21H27N5O2/c1-28-18-6-2-14(3-7-18)20-13-26(24-23-20)11-17-10-15-8-9-25(17)12-19(15)21(27)22-16-4-5-16/h2-3,6-7,13,15-17,19H,4-5,8-12H2,1H3,(H,22,27)/t15-,17+,19-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2[C@H]([C@H]2C3=CC=CC=C3)CO[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C22H31NO3SSi/c1-17-12-14-19(15-13-17)27(24,25)23-20(16-26-28(5,6)22(2,3)4)21(23)18-10-8-7-9-11-18/h7-15,20-21H,16H2,1-6H3/t20-,21+,23?/m0/s1
SMILES: CCC(C)C(=O)OC1[C@@]2([C@@H]3C[C@H]([C@@]4([C@@H]([C@@]3(CO1)[C@H](C[C@H]2OC(=O)C)O)C(=O)[C@@H]([C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)O)C)O)C
InChI: InChI=1S/C33H44O11/c1-7-15(2)27(39)43-28-29(4)19-11-20(35)31(6)25(32(19,14-41-28)21(36)12-22(29)42-16(3)34)24(37)26(38)30(5)18(17-8-9-40-13-17)10-23-33(30,31)44-23/h8-9,13,15,18-23,25-26,28,35-36,38H,7,10-12,14H2,1-6H3/t15?,18-,19-,20+,21-,22+,23+,25-,26-,28?,29+,30+,31+,32+,33+/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)OC2=C(C3=C(C=C2)OC=C(C3=O)C4=CC=C(C=C4)OC)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C32H32O15/c1-15(33)40-14-25-29(43-17(3)35)30(44-18(4)36)31(45-19(5)37)32(47-25)46-24-12-11-23-26(28(24)42-16(2)34)27(38)22(13-41-23)20-7-9-21(39-6)10-8-20/h7-13,25,29-32H,14H2,1-6H3/t25-,29+,30+,31+,32-/m1/s1
SMILES: C[C@@]12CC[C@@H]3[C@H](CC3(C)C)C(=CC4=CC=C(C=C4)CN5[C@H]6C(=O)O[C@@H]7C[C@]6([C@H](O5)[C@@H]8[C@H]7OC(O8)(C9CC9)C3CC3)C(=O)NCC3=CC(=CC=C3)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)CO)CCC1O2
InChI: InChI=1S/C55H71N3O11/c1-51(2,3)66-43(60)21-19-38(30-59)57-48(61)35-9-7-8-33(25-35)28-56-50(63)54-27-41-44-45(68-55(67-44,36-15-16-36)37-17-18-37)47(54)69-58(46(54)49(62)64-41)29-32-12-10-31(11-13-32)24-34-14-20-42-53(6,65-42)23-22-40-39(34)26-52(40,4)5/h7-13,24-25,36-42,44-47,59H,14-23,26-30H2,1-6H3,(H,56,63)(H,57,61)/t38-,39+,40+,41+,42?,44-,45-,46-,47+,53+,54-/m0/s1
SMILES: C[C@H](C(=O)C1=CC=C(C=C1)Cl)OC(=O)[C@H]2[C@@H]3C[C@@H]4[C@@H]2C(=O)O[C@@H]4C3
InChI: InChI=1S/C18H17ClO5/c1-8(16(20)9-2-4-11(19)5-3-9)23-17(21)14-10-6-12-13(7-10)24-18(22)15(12)14/h2-5,8,10,12-15H,6-7H2,1H3/t8-,10-,12+,13-,14+,15+/m1/s1
SMILES: CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]2(C#C)O)CCC4=C/C(=N/O)/CCC34
InChI: InChI=1S/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23-24H,3,5-12H2,1H3/b22-15+/t16?,17-,18-,19+,20+,21-/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C(C=C2)C(=O)COC3=CC=C(C=C3)F)O)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C28H29FO13/c1-14(30)36-13-24-25(38-15(2)31)26(39-16(3)32)27(40-17(4)33)28(42-24)41-20-9-10-21(22(34)11-20)23(35)12-37-19-7-5-18(29)6-8-19/h5-11,24-28,34H,12-13H2,1-4H3/t24-,25-,26+,27-,28-/m1/s1
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COC(=O)NCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)O)O)N
InChI: InChI=1S/C41H73N23O10/c42-30-27-32(58-19-57-30)64(20-59-27)36-29(67)28(66)25(74-36)18-73-41(72)56-13-3-1-2-12-26(65)60-22(9-5-15-53-38(46)47)33(69)62-24(11-7-17-55-40(50)51)35(71)63-23(10-6-16-54-39(48)49)34(70)61-21(31(43)68)8-4-14-52-37(44)45/h19-25,28-29,36,66-67H,1-18H2,(H2,43,68)(H,56,72)(H,60,65)(H,61,70)(H,62,69)(H,63,71)(H2,42,57,58)(H4,44,45,52)(H4,46,47,53)(H4,48,49,54)(H4,50,51,55)/t21-,22-,23-,24-,25+,28+,29+,36+/m0/s1
SMILES: CC1=CC(=C(C=C1)N=CC23[C@H]4[C@H](C(C5=CC=CC=C52)C6=CC=CC=C36)C(=O)N(C4=O)C7=CC=C(C=C7)OC)C
InChI: InChI=1S/C34H28N2O3/c1-20-12-17-28(21(2)18-20)35-19-34-26-10-6-4-8-24(26)29(25-9-5-7-11-27(25)34)30-31(34)33(38)36(32(30)37)22-13-15-23(39-3)16-14-22/h4-19,29-31H,1-3H3/t29?,30-,31-,34?/m0/s1
SMILES: CC1=CC2=C([C@H]3[C@@H]4[C@H]([C@]3(C)CCC=C(C)C)CC[C@@]4(O2)C)C(=C1C(=O)OC)O
InChI: InChI=1S/C24H32O4/c1-13(2)8-7-10-23(4)15-9-11-24(5)19(15)20(23)18-16(28-24)12-14(3)17(21(18)25)22(26)27-6/h8,12,15,19-20,25H,7,9-11H2,1-6H3/t15-,19+,20+,23+,24+/m1/s1
SMILES: C1COC2=C(O1)C=CC(=C2)N3[C@@H]4CS(=O)(=O)C[C@H]4N=C3SCC5=CC=CC=C5
InChI: InChI=1S/C20H20N2O4S2/c23-28(24)12-16-17(13-28)22(15-6-7-18-19(10-15)26-9-8-25-18)20(21-16)27-11-14-4-2-1-3-5-14/h1-7,10,16-17H,8-9,11-13H2/t16-,17-/m1/s1
SMILES: CO/N=C(/C1=CN=C(S1)N)\C(=O)N[C@@H]2[C@@H]3N(C2=O)C(=CCS3)C(=O)O
InChI: InChI=1S/C13H13N5O5S2/c1-23-17-7(6-4-15-13(14)25-6)9(19)16-8-10(20)18-5(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11+/m0/s1
SMILES: C[C@H]1[C@H](OC(=O)N1C(=O)[C@H]([C@H]2C(=O)C=C([C@](O2)(CCCO[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3OC)CO)OCC4=CC=CC=C4)OCC5=CC=CC=C5)O)Br)OC)C6=CC=CC=C6
InChI: InChI=1S/C42H48BrNO13/c1-26-33(29-18-11-6-12-19-29)56-41(48)44(26)39(47)37(50-2)34-30(46)22-32(43)42(49,57-34)20-13-21-52-38-36(54-25-28-16-9-5-10-17-28)35(31(23-45)55-40(38)51-3)53-24-27-14-7-4-8-15-27/h4-12,14-19,22,26,31,33-38,40,45,49H,13,20-21,23-25H2,1-3H3/t26-,31+,33-,34+,35+,36-,37-,38-,40-,42+/m0/s1
SMILES: C[C@H]1[C@H](N(C(=O)N1C)[C@@H]2C=C([C@@H](O2)C3=CC=C(C=C3)Cl)[Si](C)(C)C)C4=CC=CC=C4
InChI: InChI=1S/C24H29ClN2O2Si/c1-16-22(17-9-7-6-8-10-17)27(24(28)26(16)2)21-15-20(30(3,4)5)23(29-21)18-11-13-19(25)14-12-18/h6-16,21-23H,1-5H3/t16-,21-,22-,23-/m0/s1
SMILES: COC1=CC=CC2=C1C(=O)C3=C(C4=C(C[C@](C[C@@H]4O[C@H]5C[C@@H]([C@@H]([C@@H](O5)I)O)N)(C(=O)CO)O)C(=C3C2=O)O)O
InChI: InChI=1S/C26H26INO11/c1-37-12-4-2-3-9-16(12)23(34)19-18(20(9)31)21(32)10-6-26(36,14(30)8-29)7-13(17(10)24(19)35)38-15-5-11(28)22(33)25(27)39-15/h2-4,11,13,15,22,25,29,32-33,35-36H,5-8,28H2,1H3/t11-,13-,15+,22-,25+,26-/m0/s1
SMILES: CCC1=C(N=C(C(=N1)N[C@@H]2CN(C[C@@H]2OCC)C3=NC=CC(=N3)OC)CC)C4=C(C=C(C=C4)OC)Cl
InChI: InChI=1S/C26H33ClN6O3/c1-6-19-24(17-10-9-16(34-4)13-18(17)27)29-20(7-2)25(30-19)31-21-14-33(15-22(21)36-8-3)26-28-12-11-23(32-26)35-5/h9-13,21-22H,6-8,14-15H2,1-5H3,(H,30,31)/t21-,22+/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)COC(=O)C2=CC(=CC=C2)S(=O)(=O)NC(C)(C)C
InChI: InChI=1S/C20H30N2O5S/c1-14-8-5-6-11-17(14)21-18(23)13-27-19(24)15-9-7-10-16(12-15)28(25,26)22-20(2,3)4/h7,9-10,12,14,17,22H,5-6,8,11,13H2,1-4H3,(H,21,23)/t14-,17+/m0/s1
SMILES: CC(C)([C@@H]1CCCC[C@H]1OP2(=[Se])N([C@@H]([C@H](N2C)C3=CC=CC=C3)C4=CC=CC=C4)C)C5=CC6=CC=CC=C6C=C5
InChI: InChI=1S/C35H41N2OPSe/c1-35(2,30-24-23-26-15-11-12-20-29(26)25-30)31-21-13-14-22-32(31)38-39(40)36(3)33(27-16-7-5-8-17-27)34(37(39)4)28-18-9-6-10-19-28/h5-12,15-20,23-25,31-34H,13-14,21-22H2,1-4H3/t31-,32-,33-,34-/m1/s1
SMILES: C1CN(C[C@H]([C@@H]1C2=CC=C(C=C2)F)CO)C(=O)OCC3=CC=CC=C3
InChI: InChI=1S/C20H22FNO3/c21-18-8-6-16(7-9-18)19-10-11-22(12-17(19)13-23)20(24)25-14-15-4-2-1-3-5-15/h1-9,17,19,23H,10-14H2/t17-,19-/m0/s1
SMILES: CC1(O[C@H]2[C@H](O[C@H]3[C@@H]([C@H]2O1)OC(O3)(C)C)CCC(=O)O[C@H](COCC4=CC=CC=C4)[C@H]([C@@H](C=C)OCC5=CC=CC=C5)OCC6=CC=CC=C6)C
InChI: InChI=1S/C41H50O10/c1-6-31(44-25-29-18-12-8-13-19-29)35(45-26-30-20-14-9-15-21-30)33(27-43-24-28-16-10-7-11-17-28)46-34(42)23-22-32-36-37(49-40(2,3)48-36)38-39(47-32)51-41(4,5)50-38/h6-21,31-33,35-39H,1,22-27H2,2-5H3/t31-,32-,33-,35+,36+,37+,38-,39-/m1/s1
SMILES: CC(=O)[C@@H]1[C@H]2[C@@H]([C@@H]3N1C=CC4=CC=CC=C34)C(=O)N(C2=O)C5=CC(=CC=C5)F
InChI: InChI=1S/C22H17FN2O3/c1-12(26)19-17-18(20-16-8-3-2-5-13(16)9-10-24(19)20)22(28)25(21(17)27)15-7-4-6-14(23)11-15/h2-11,17-20H,1H3/t17-,18+,19-,20-/m1/s1
SMILES: C1=CC=NC(=C1)CNC2=C3C(=NC=N2)N(C=N3)C4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI: InChI=1S/C16H18N6O4/c23-6-10-12(24)13(25)16(26-10)22-8-21-11-14(19-7-20-15(11)22)18-5-9-3-1-2-4-17-9/h1-4,7-8,10,12-13,16,23-25H,5-6H2,(H,18,19,20)/t10-,12-,13-,16?/m1/s1
SMILES: C[C@H]1[C@H](CC2CC1C2(C)C)NC(=O)[C@@H]3[C@@H]([C@@H](ON3CC4=CC(=CC=C4)CN(CC5=CC=CC=C5F)[C@@H](CC(C)C)CN(C)C)CO)[C@H](C)O
InChI: InChI=1S/C40H61FN4O4/c1-25(2)16-32(23-43(7)8)44(22-30-14-9-10-15-34(30)41)20-28-12-11-13-29(17-28)21-45-38(37(27(4)47)36(24-46)49-45)39(48)42-35-19-31-18-33(26(35)3)40(31,5)6/h9-15,17,25-27,31-33,35-38,46-47H,16,18-24H2,1-8H3,(H,42,48)/t26-,27+,31?,32+,33?,35+,36+,37-,38+/m1/s1
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C/C(=C\C5=CC=C(C=C5)N(C)C)/C4=O)C
InChI: InChI=1S/C28H35NO2/c1-27-13-11-22(30)17-20(27)7-10-23-24(27)12-14-28(2)25(23)16-19(26(28)31)15-18-5-8-21(9-6-18)29(3)4/h5-6,8-9,15,17,23-25H,7,10-14,16H2,1-4H3/b19-15+/t23-,24+,25+,27+,28+/m1/s1
SMILES: C[C@]12CCC/C(=C\C=C/3\C[C@@H](C[C@H](C3=C)O)O)/[C@@H]1CC[C@@H]2O
InChI: InChI=1S/C19H28O3/c1-12-14(10-15(20)11-17(12)21)6-5-13-4-3-9-19(2)16(13)7-8-18(19)22/h5-6,15-18,20-22H,1,3-4,7-11H2,2H3/b13-5+,14-6-/t15-,16-,17+,18-,19-/m0/s1
SMILES: CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5[C@@]6([C@@H](C(=CC=C6C(=N5)C=C1N2)C(=O)OC)C(=O)OC)C)/C=C/CCCCBr)C)C(=C3CCC(=O)OC)C)CCC(=O)OC
InChI: InChI=1S/C46H51BrN4O8/c1-25-28(13-11-9-10-12-20-47)38-24-40-46(4)32(17-14-31(44(54)58-7)43(46)45(55)59-8)39(51-40)22-35-27(3)30(16-19-42(53)57-6)37(49-35)23-36-29(15-18-41(52)56-5)26(2)34(48-36)21-33(25)50-38/h11,13-14,17,21-24,43,49-50H,9-10,12,15-16,18-20H2,1-8H3/b13-11+,33-21?,34-21?,35-22?,36-23?,37-23?,38-24?,39-22?,40-24?/t43-,46+/m0/s1
SMILES: C1[C@@H]([C@H]([C@@H](N1)[C@@H]2[C@@H]([C@H](CO2)O)O)O)O
InChI: InChI=1S/C8H15NO5/c10-3-1-9-5(6(3)12)8-7(13)4(11)2-14-8/h3-13H,1-2H2/t3-,4-,5+,6+,7+,8+/m0/s1
SMILES: C1CC[C@H]2[C@H]([C@@H]2C(=O)NC3=CC(=CC=C3)[N+](=O)[O-])C=CC1
InChI: InChI=1S/C16H18N2O3/c19-16(15-13-8-3-1-2-4-9-14(13)15)17-11-6-5-7-12(10-11)18(20)21/h3,5-8,10,13-15H,1-2,4,9H2,(H,17,19)/t13-,14+,15+/m1/s1
SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)NCCSCC5=CC=CC(=C5)CSCC[C@H](C(=O)O)NC(=O)C6=CC=C(C=C6)N(C)CC7=CN=C8C(=N7)C(=NC(=N8)N)N)O)C)O)F)C
InChI: InChI=1S/C50H60FN9O7S2/c1-28-20-37-36-13-10-32-22-35(61)14-16-47(32,2)49(36,51)39(62)23-48(37,3)50(28,67)45(66)54-17-19-69-27-30-7-5-6-29(21-30)26-68-18-15-38(44(64)65)57-43(63)31-8-11-34(12-9-31)60(4)25-33-24-55-42-40(56-33)41(52)58-46(53)59-42/h5-9,11-12,14,16,21-22,24,28,36-39,62,67H,10,13,15,17-20,23,25-27H2,1-4H3,(H,54,66)(H,57,63)(H,64,65)(H4,52,53,55,58,59)/t28-,36+,37+,38-,39+,47+,48+,49+,50+/m1/s1
SMILES: C1OC2=C(O1)C=C(C=C2)CN3C(=O)[C@@H]4[C@@H](N[C@]5([C@@H]4C3=O)C6=CC=CC=C6NC5=O)CC(=O)N
InChI: InChI=1S/C23H20N4O6/c24-17(28)8-14-18-19(23(26-14)12-3-1-2-4-13(12)25-22(23)31)21(30)27(20(18)29)9-11-5-6-15-16(7-11)33-10-32-15/h1-7,14,18-19,26H,8-10H2,(H2,24,28)(H,25,31)/t14-,18+,19-,23-/m0/s1
SMILES: COC1=CC(=C(C=C1)OC)[C@@H]2[C@@H]3CC=C[C@@H]3C4=C(N2)C=CC(=C4)C(=O)[O-]
InChI: InChI=1S/C21H21NO4/c1-25-13-7-9-19(26-2)17(11-13)20-15-5-3-4-14(15)16-10-12(21(23)24)6-8-18(16)22-20/h3-4,6-11,14-15,20,22H,5H2,1-2H3,(H,23,24)/p-1/t14-,15+,20-/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)CSC2=NN=C(N2C3=CC=CC=C3C)C4=CN=CC=C4
InChI: InChI=1S/C23H27N5OS/c1-16-8-3-5-11-19(16)25-21(29)15-30-23-27-26-22(18-10-7-13-24-14-18)28(23)20-12-6-4-9-17(20)2/h4,6-7,9-10,12-14,16,19H,3,5,8,11,15H2,1-2H3,(H,25,29)/t16-,19+/m0/s1
SMILES: C1[C@@H]([C@@H]2[C@H]([C@@H]1N3C=NC4=C3N=C(N=C4Cl)N)O2)CO
InChI: InChI=1S/C11H12ClN5O2/c12-9-6-10(16-11(13)15-9)17(3-14-6)5-1-4(2-18)7-8(5)19-7/h3-5,7-8,18H,1-2H2,(H2,13,15,16)/t4-,5-,7-,8+/m1/s1
SMILES: C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC3=C(C=C(C=C3)Cl)Cl
InChI: InChI=1S/C16H18Cl2N2O2/c1-10-4-2-3-7-16(10)14(21)20(15(22)19-16)9-11-5-6-12(17)8-13(11)18/h5-6,8,10H,2-4,7,9H2,1H3,(H,19,22)/t10-,16+/m1/s1
SMILES: COC1=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)F
InChI: InChI=1S/C24H19FN2O4/c1-30-19-13-11-17(12-14-19)26-23(28)20-21(15-7-9-16(25)10-8-15)27(31-22(20)24(26)29)18-5-3-2-4-6-18/h2-14,20-22H,1H3/t20-,21-,22+/m0/s1
SMILES: COC1=CC2=CC(=C(N=C2C=C1)Cl)/C=N\NC(=O)[C@H]3C[C@@H]3C4=CC=CC=C4
InChI: InChI=1S/C21H18ClN3O2/c1-27-16-7-8-19-14(10-16)9-15(20(22)24-19)12-23-25-21(26)18-11-17(18)13-5-3-2-4-6-13/h2-10,12,17-18H,11H2,1H3,(H,25,26)/b23-12-/t17-,18+/m1/s1
SMILES: C[C@@H](C1=CC=CC=C1)N2C(=O)[C@@H]3CC[C@H]4[C@@H]([C@@H]3C2=O)[C@@H]([C@@H](CC4=NOCCCC#C)O)O
InChI: InChI=1S/C25H30N2O5/c1-3-4-8-13-32-26-19-14-20(28)23(29)21-17(19)11-12-18-22(21)25(31)27(24(18)30)15(2)16-9-6-5-7-10-16/h1,5-7,9-10,15,17-18,20-23,28-29H,4,8,11-14H2,2H3/t15-,17+,18+,20+,21-,22+,23+/m0/s1
SMILES: C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)CN(C)CC(=O)NCC(=O)N)C(=O)OCC=C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C23H38N4O6SSi/c1-9-10-32-22(31)19-15(12-26(6)13-17(29)25-11-16(24)28)34-21-18(20(30)27(19)21)14(2)33-35(7,8)23(3,4)5/h9,14,18,21H,1,10-13H2,2-8H3,(H2,24,28)(H,25,29)/t14-,18+,21-/m1/s1
SMILES: COCCN1[C@@H]2CCCC[C@H]2N(C1C3=CC=C(C=C3)[Si](C)(C)C)CCOC
InChI: InChI=1S/C22H38N2O2Si/c1-25-16-14-23-20-8-6-7-9-21(20)24(15-17-26-2)22(23)18-10-12-19(13-11-18)27(3,4)5/h10-13,20-22H,6-9,14-17H2,1-5H3/t20-,21-/m1/s1
SMILES: C1=C([C@H]([C@H]([C@@H]([C@H]1N=[N+]=[N-])O)O)O)Cl
InChI: InChI=1S/C6H8ClN3O3/c7-2-1-3(9-10-8)5(12)6(13)4(2)11/h1,3-6,11-13H/t3-,4+,5+,6+/m0/s1
SMILES: CCN(CC)C1=C(C=C(C=C1)S(=O)(=O)N)NC(=O)CN2CC[C@@H]3CCCC[C@@H]3C2
InChI: InChI=1S/C21H34N4O3S/c1-3-25(4-2)20-10-9-18(29(22,27)28)13-19(20)23-21(26)15-24-12-11-16-7-5-6-8-17(16)14-24/h9-10,13,16-17H,3-8,11-12,14-15H2,1-2H3,(H,23,26)(H2,22,27,28)/t16-,17+/m0/s1
SMILES: CC[C@H](C)N1C[C@]23C=C[C@H](O2)[C@@H]([C@@H]3C1=O)C(=O)OCC4=CC=CC=C4
InChI: InChI=1S/C20H23NO4/c1-3-13(2)21-12-20-10-9-15(25-20)16(17(20)18(21)22)19(23)24-11-14-7-5-4-6-8-14/h4-10,13,15-17H,3,11-12H2,1-2H3/t13-,15-,16-,17+,20-/m0/s1
SMILES: C1=CC=C(C(=C1)/C=C/C=N/NC2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N)[N+](=O)[O-]
InChI: InChI=1S/C19H20N8O6/c20-16-13-17(26(9-21-13)18-15(30)14(29)12(8-28)33-18)24-19(23-16)25-22-7-3-5-10-4-1-2-6-11(10)27(31)32/h1-7,9,12,14-15,18,28-30H,8H2,(H3,20,23,24,25)/b5-3+,22-7+/t12-,14-,15-,18-/m1/s1
SMILES: C[C@@H]1[C@H]2[C@H](C(=O)N2C(=C1S[C@@H]3CC(=O)NC3)C(=O)OCOC(=O)C(C)(C)C)[C@@H](C)O
InChI: InChI=1S/C20H28N2O7S/c1-9-14-13(10(2)23)17(25)22(14)15(16(9)30-11-6-12(24)21-7-11)18(26)28-8-29-19(27)20(3,4)5/h9-11,13-14,23H,6-8H2,1-5H3,(H,21,24)/t9-,10-,11-,13-,14+/m1/s1
SMILES: C[C@H]1CC(=C[C@H]([C@@H]1/C=N\N2C=NC3=C(C2=O)NC4=C3C=C(C=C4)OC)C)C
InChI: InChI=1S/C21H24N4O2/c1-12-7-13(2)17(14(3)8-12)10-23-25-11-22-19-16-9-15(27-4)5-6-18(16)24-20(19)21(25)26/h5-7,9-11,13-14,17,24H,8H2,1-4H3/b23-10-/t13-,14+,17+/m1/s1
SMILES: CCOC(=O)N1[C@H]2CC[C@@H]1[C@H](C2)[C@H]3[C@@H](C(=NN=C3C4=CC=CC=N4)C5=CC=CC=N5)OC
InChI: InChI=1S/C24H27N5O3/c1-3-32-24(30)29-15-10-11-19(29)16(14-15)20-21(17-8-4-6-12-25-17)27-28-22(23(20)31-2)18-9-5-7-13-26-18/h4-9,12-13,15-16,19-20,23H,3,10-11,14H2,1-2H3/t15-,16-,19+,20+,23-/m0/s1
SMILES: CC(C(C1=CC=CC=C1)O)C(=O)O[C@@H]2[C@H]3C[C@H](C[C@@H]([C@@H]2O)N3C)O
InChI: InChI=1S/C18H25NO5/c1-10(15(21)11-6-4-3-5-7-11)18(23)24-17-14-9-12(20)8-13(16(17)22)19(14)2/h3-7,10,12-17,20-22H,8-9H2,1-2H3/t10?,12-,13-,14+,15?,16-,17+/m0/s1
SMILES: C1CN(CCN1C2=CC=CC=C2)C(=O)COC(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O
InChI: InChI=1S/C23H27N3O5/c27-20(25-14-12-24(13-15-25)17-6-2-1-3-7-17)16-31-21(28)10-11-26-22(29)18-8-4-5-9-19(18)23(26)30/h1-7,18-19H,8-16H2/t18-,19-/m1/s1
SMILES: C[C@]1(C=C[C@@H]([C@H]1N2[C@@H]([C@@H](OC2=O)C3=CC=CC=C3)C4=CC=CC=C4)C(C(=O)OC)S(=O)(=O)C5=CC=CC=C5)OC
InChI: InChI=1S/C31H31NO7S/c1-31(38-3)20-19-24(27(29(33)37-2)40(35,36)23-17-11-6-12-18-23)28(31)32-25(21-13-7-4-8-14-21)26(39-30(32)34)22-15-9-5-10-16-22/h4-20,24-28H,1-3H3/t24-,25-,26+,27?,28-,31-/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CC(=S)NC2=CC=CC(=C2)C3O[C@@H]([C@H]([C@@H](O3)C4=CC=C(C=C4)CO)C5=CC=CC=C5)CN6C=NC(=C6Cl)Cl)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C43H45Cl2N3O12S/c1-23(50)54-21-34-39(56-25(3)52)40(57-26(4)53)38(55-24(2)51)32(58-34)18-35(61)47-31-12-8-11-30(17-31)43-59-33(19-48-22-46-41(44)42(48)45)36(28-9-6-5-7-10-28)37(60-43)29-15-13-27(20-49)14-16-29/h5-17,22,32-34,36-40,43,49H,18-21H2,1-4H3,(H,47,61)/t32-,33+,34+,36+,37-,38-,39+,40+,43?/m0/s1
SMILES: CCOC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(C=C[C@@H](C4)OC(=O)OCC)C)C
InChI: InChI=1S/C25H38O6/c1-5-28-22(26)30-17-11-13-24(3)16(15-17)7-8-18-19-9-10-21(31-23(27)29-6-2)25(19,4)14-12-20(18)24/h11,13,16-21H,5-10,12,14-15H2,1-4H3/t16?,17-,18-,19-,20-,21-,24-,25-/m0/s1
SMILES: C1=CC=C2C(=C1)[C@@H]3[C@@H]([C@H](C4=CC=CC=C4[C@H]3Br)Br)C5=CC=CC=C52
InChI: InChI=1S/C22H16Br2/c23-21-17-11-5-6-12-18(17)22(24)20-16-10-4-2-8-14(16)13-7-1-3-9-15(13)19(20)21/h1-12,19-22H/t19-,20+,21-,22+
SMILES: CC(=O)O[C@H]1CO[C@@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)N2C3=CC=CC=C3C(=O)C2=O
InChI: InChI=1S/C19H19NO9/c1-9(21)27-14-8-26-19(17(29-11(3)23)16(14)28-10(2)22)20-13-7-5-4-6-12(13)15(24)18(20)25/h4-7,14,16-17,19H,8H2,1-3H3/t14-,16+,17+,19-/m0/s1
SMILES: COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3[C@@H](COC3=O)[C@H](C4=C2C5=C(C=C4)OCO5)O
InChI: InChI=1S/C22H22O8/c1-25-14-6-10(7-15(26-2)20(14)27-3)16-17-11(4-5-13-21(17)30-9-29-13)19(23)12-8-28-22(24)18(12)16/h4-7,12,16,18-19,23H,8-9H2,1-3H3/t12-,16-,18-,19+/m1/s1
SMILES: C[C@H](CCCO[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)OC5CCCCO5)C)C
InChI: InChI=1S/C35H60O4Si/c1-24(12-11-21-38-40(7,8)33(2,3)4)27-14-15-28-32-29(17-19-35(27,28)6)34(5)18-16-26(22-25(34)23-30(32)36)39-31-13-9-10-20-37-31/h23-24,26-29,31-32H,9-22H2,1-8H3/t24-,26+,27-,28+,29+,31?,32+,34+,35-/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)COC(=O)C2=CNC(=O)NC2=O
InChI: InChI=1S/C15H21N3O5/c1-8-4-3-5-11(9(8)2)17-12(19)7-23-14(21)10-6-16-15(22)18-13(10)20/h6,8-9,11H,3-5,7H2,1-2H3,(H,17,19)(H2,16,18,20,22)/t8-,9-,11-/m1/s1
SMILES: C[C@]12[C@H](COC3=C1C=CC(=C3)OC)C4=CC(=C(C=C4O2)OCC5=CC=CC6=CC=CC=C65)O
InChI: InChI=1S/C28H24O5/c1-28-22-11-10-19(30-2)12-26(22)32-16-23(28)21-13-24(29)27(14-25(21)33-28)31-15-18-8-5-7-17-6-3-4-9-20(17)18/h3-14,23,29H,15-16H2,1-2H3/t23-,28-/m1/s1
SMILES: [2H]O[C@@H]1[C@]2(C[C@](C[C@@](C2)(C)C(=O)O)(CO1)C)C
InChI: InChI=1S/C12H20O4/c1-10-4-11(2,8(13)14)6-12(3,5-10)9(15)16-7-10/h9,15H,4-7H2,1-3H3,(H,13,14)/t9-,10-,11+,12-/m0/s1/i15D
SMILES: C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)OCC3=NN=C(O3)C4=CC=CC=C4
InChI: InChI=1S/C20H22N4O5/c1-13-7-5-6-10-20(13)18(26)24(19(27)21-20)11-16(25)28-12-15-22-23-17(29-15)14-8-3-2-4-9-14/h2-4,8-9,13H,5-7,10-12H2,1H3,(H,21,27)/t13-,20+/m1/s1
SMILES: C[C@H]1C[C@@H]1C2=CC=C(O2)/C=N\NC(=O)C3=CC(=CN3)Br
InChI: InChI=1S/C14H14BrN3O2/c1-8-4-11(8)13-3-2-10(20-13)7-17-18-14(19)12-5-9(15)6-16-12/h2-3,5-8,11,16H,4H2,1H3,(H,18,19)/b17-7-/t8-,11-/m0/s1
SMILES: [BH-]1(C2CCCC1CCC2)[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C
InChI: InChI=1S/C18H32B/c1-12-16-10-13(18(16,2)3)11-17(12)19-14-6-4-7-15(19)9-5-8-14/h12-17,19H,4-11H2,1-3H3/q-1/t12-,13+,14?,15?,16-,17-,19?/m0/s1
SMILES: C1CC[C@@]23CCN(C([C@@H]2C1)C(=O)C4=CC5=C(C=C34)N=C(S5)N)CC6CC6
InChI: InChI=1S/C21H25N3OS/c22-20-23-16-10-15-13(9-17(16)26-20)19(25)18-14-3-1-2-6-21(14,15)7-8-24(18)11-12-4-5-12/h9-10,12,14,18H,1-8,11H2,(H2,22,23)/t14-,18?,21+/m0/s1
SMILES: CC1=CC=CC=C1CNC(=O)COC(=O)CCN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C21H24N2O5/c1-14-6-2-3-7-15(14)12-22-18(24)13-28-19(25)10-11-23-20(26)16-8-4-5-9-17(16)21(23)27/h2-7,16-17H,8-13H2,1H3,(H,22,24)/t16-,17+
SMILES: C[C@@H]1[C@@H]2C3=C(C=CC(=C3)[N+](=O)[O-])O[C@]1(N(C(=S)N2)C4=CC=CC=C4C)C
InChI: InChI=1S/C19H19N3O3S/c1-11-6-4-5-7-15(11)21-18(26)20-17-12(2)19(21,3)25-16-9-8-13(22(23)24)10-14(16)17/h4-10,12,17H,1-3H3,(H,20,26)/t12-,17-,19-/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)CN2C(=O)[C@@](NC2=O)(C)CCC3=CC=CC=C3
InChI: InChI=1S/C21H29N3O3/c1-15-8-6-7-11-17(15)22-18(25)14-24-19(26)21(2,23-20(24)27)13-12-16-9-4-3-5-10-16/h3-5,9-10,15,17H,6-8,11-14H2,1-2H3,(H,22,25)(H,23,27)/t15-,17-,21-/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1[NH2+]CC(=O)NC2=CC=CC=C2C(=O)NC3=CC=CC=C3
InChI: InChI=1S/C22H27N3O2/c1-16-9-5-7-13-19(16)23-15-21(26)25-20-14-8-6-12-18(20)22(27)24-17-10-3-2-4-11-17/h2-4,6,8,10-12,14,16,19,23H,5,7,9,13,15H2,1H3,(H,24,27)(H,25,26)/p+1/t16-,19-/m1/s1
SMILES: CC(=C)C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@]([C@H]4[C@]5([C@@H]3O[C@]6([C@@]5([C@@H]7C[C@H]6[C@]8(C=CO[C@H]8O7)O)O)C)C)(C(=O)OC)OC)C)OC(=O)C
InChI: InChI=1S/C34H44O14/c1-15(2)24(36)46-19-12-18(45-16(3)35)28(4)13-43-21-22(28)31(19)14-44-33(41-8,26(37)40-7)25(31)29(5)23(21)48-30(6)17-11-20(34(29,30)39)47-27-32(17,38)9-10-42-27/h9-10,17-23,25,27,38-39H,1,11-14H2,2-8H3/t17-,18-,19+,20+,21-,22+,23-,25+,27+,28-,29-,30-,31+,32+,33+,34+/m1/s1
SMILES: CC(C)C[C@@H]1C[C@@H](N([C@H]([C@H]1C/C=C/C2=CC=CC=C2)P(=O)(OC)OC)C(=O)OC(C)(C)C)C(=O)OC
InChI: InChI=1S/C27H42NO7P/c1-19(2)17-21-18-23(25(29)32-6)28(26(30)35-27(3,4)5)24(36(31,33-7)34-8)22(21)16-12-15-20-13-10-9-11-14-20/h9-15,19,21-24H,16-18H2,1-8H3/b15-12+/t21-,22+,23-,24+/m1/s1
SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/COP(=O)(CP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O
InChI: InChI=1S/C26H33N5O13P2/c1-12(4-5-14-19(32)17-15(7-41-26(17)35)13(2)22(14)40-3)6-42-45(36,37)11-46(38,39)43-8-16-20(33)21(34)25(44-16)31-10-30-18-23(27)28-9-29-24(18)31/h4,9-10,16,20-21,25,32-34H,5-8,11H2,1-3H3,(H,36,37)(H,38,39)(H2,27,28,29)/b12-4+/t16-,20-,21-,25-/m1/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)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C(=O)O
InChI: InChI=1S/C36H58O8/c1-19(2)20-10-15-36(31(41)42)17-16-34(6)21(26(20)36)8-9-24-33(5)13-12-25(32(3,4)23(33)11-14-35(24,34)7)44-30-29(40)28(39)27(38)22(18-37)43-30/h20-30,37-40H,1,8-18H2,2-7H3,(H,41,42)/t20-,21+,22+,23-,24+,25+,26+,27+,28-,29+,30-,33-,34+,35+,36-/m0/s1
SMILES: C[C@@H]\1C/C(=C/C[C@@H]2C[C@@H](C[C@@]3(O2)C[C@@H]([C@@H]([C@H](O3)/C(=C/C(C)C)/C)C)O)OC(=O)[C@@H]4C=C([C@H](C5[C@]4(/C(=C/C=C1)/CO5)O)O)C)/C
InChI: InChI=1S/C36H52O8/c1-20(2)13-24(6)32-25(7)30(37)18-35(44-32)17-28-16-27(43-35)12-11-22(4)14-21(3)9-8-10-26-19-41-33-31(38)23(5)15-29(34(39)42-28)36(26,33)40/h8-11,13,15,20-21,25,27-33,37-38,40H,12,14,16-19H2,1-7H3/b9-8+,22-11+,24-13+,26-10+/t21-,25-,27+,28-,29-,30-,31+,32+,33?,35-,36+/m0/s1
SMILES: CNCCCN1C=NC2=C1C=CC=[N+]2CC3=C(N4[C@@H]([C@@H](C4=O)NC(=O)/C(=N/OCF)/C5=NSC(=N5)N)SC3)C(=O)[O-].Cl
InChI: InChI=1S/C23H25FN10O5S2.ClH/c1-26-5-3-7-33-11-27-18-13(33)4-2-6-32(18)8-12-9-40-21-15(20(36)34(21)16(12)22(37)38)28-19(35)14(30-39-10-24)17-29-23(25)41-31-17;/h2,4,6,11,15,21,26H,3,5,7-10H2,1H3,(H3-,25,28,29,31,35,37,38);1H/b30-14+;/t15-,21-;/m1./s1
SMILES: CC[C@H]([C@H](C1=CC=CC=C1)O)C(=O)N2[C@@H]3C[C@H]4CC[C@@]3(C4(C)C)CS2(=O)=O
InChI: InChI=1S/C21H29NO4S/c1-4-16(18(23)14-8-6-5-7-9-14)19(24)22-17-12-15-10-11-21(17,20(15,2)3)13-27(22,25)26/h5-9,15-18,23H,4,10-13H2,1-3H3/t15-,16-,17-,18+,21-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)C4=CC=C(C=C4)C[C@@H](C(=O)OCC5=CC=CC=C5)NC(=O)OCC6=CC=CC=C6)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C52H75N5O8Si3/c1-50(2,3)66(10,11)62-33-41-44(64-67(12,13)51(4,5)6)45(65-68(14,15)52(7,8)9)47(63-41)57-35-55-43-42(53-34-54-46(43)57)39-28-26-36(27-29-39)30-40(48(58)60-31-37-22-18-16-19-23-37)56-49(59)61-32-38-24-20-17-21-25-38/h16-29,34-35,40-41,44-45,47H,30-33H2,1-15H3,(H,56,59)/t40-,41+,44+,45+,47+/m0/s1