EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCOC(=O)[C@@H]1[C@H](CC2=CC3=C(C=C2N1C(=O)OCC=C)OCO3)O
InChI: InChI=1S/C17H19NO7/c1-3-5-23-17(21)18-11-8-14-13(24-9-25-14)7-10(11)6-12(19)15(18)16(20)22-4-2/h3,7-8,12,15,19H,1,4-6,9H2,2H3/t12-,15-/m0/s1
SMILES: C[C@@H]1CN(C[C@@H]1C)[C@@H](C)COC2=CC=C(C=C2)[C@H]3[C@H]([C@@H](C4=C(O3)C=CC(=C4)O)C)C5=CC=C(C=C5)O
InChI: InChI=1S/C31H37NO4/c1-19-16-32(17-20(19)2)21(3)18-35-27-12-7-24(8-13-27)31-30(23-5-9-25(33)10-6-23)22(4)28-15-26(34)11-14-29(28)36-31/h5-15,19-22,30-31,33-34H,16-18H2,1-4H3/t19-,20+,21-,22+,30+,31-/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#N
InChI: InChI=1S/C22H27N3O4/c1-14-4-3-5-19(15(14)2)25-12-17(10-21(25)27)22(28)29-13-20(26)24-18-8-6-16(11-23)7-9-18/h6-9,14-15,17,19H,3-5,10,12-13H2,1-2H3,(H,24,26)/t14-,15+,17+,19+/m0/s1
SMILES: CC1=C(C[C@@H]([C@H](C1)/C(=C/[N+]#N)/O)/C(=C/[N+]#N)/O)C
InChI: InChI=1S/C12H14N4O2/c1-7-3-9(11(17)5-15-13)10(4-8(7)2)12(18)6-16-14/h5-6,9-10H,3-4H2,1-2H3/p+2/b11-5-,12-6-/t9-,10-/m0/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)NC(=O)C)CN4CCN(CC4)CC5=CC=CC=C5
InChI: InChI=1S/C32H39N3O4/c1-23-30(21-35-17-15-34(16-18-35)20-25-7-4-3-5-8-25)38-32(28-9-6-10-29(19-28)33-24(2)37)39-31(23)27-13-11-26(22-36)12-14-27/h3-14,19,23,30-32,36H,15-18,20-22H2,1-2H3,(H,33,37)/t23-,30+,31+,32+/m0/s1
SMILES: CC(=O)OC1=C(C=C(C=C1)N2C(=O)[C@@H]3[C@@H](C2=O)C4(C5=CC=CC=C5C3C6=CC=CC=C64)[N+](=O)[O-])C(=O)O
InChI: InChI=1S/C27H18N2O8/c1-13(30)37-20-11-10-14(12-17(20)26(33)34)28-24(31)22-21-15-6-2-4-8-18(15)27(29(35)36,23(22)25(28)32)19-9-5-3-7-16(19)21/h2-12,21-23H,1H3,(H,33,34)/t21?,22-,23-,27?/m0/s1
SMILES: CC(C)(C)CCCCCCNC(=O)C1=COC(=N1)[C@@H]2[C@H]3CC[C@@H]([C@@H]2CC4=CC=CC=C4CCC(=O)O)O3
InChI: InChI=1S/C30H42N2O5/c1-30(2,3)16-8-4-5-9-17-31-28(35)23-19-36-29(32-23)27-22(24-13-14-25(27)37-24)18-21-11-7-6-10-20(21)12-15-26(33)34/h6-7,10-11,19,22,24-25,27H,4-5,8-9,12-18H2,1-3H3,(H,31,35)(H,33,34)/t22-,24-,25+,27-/m0/s1
SMILES: C[C@@H]1CC2=C([C@H](C(=C(N2)C)C(=O)OC(C)C)C3=CC(=C(C=C3OC)OC)OC)C(=O)[C@H]1C(=O)OC
InChI: InChI=1S/C26H33NO8/c1-12(2)35-26(30)21-14(4)27-16-9-13(3)20(25(29)34-8)24(28)23(16)22(21)15-10-18(32-6)19(33-7)11-17(15)31-5/h10-13,20,22,27H,9H2,1-8H3/t13-,20+,22+/m1/s1
SMILES: C[C@@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)OC2=CC3=C(C(=C2)O)C(=O)C4=C(C3=O)C=C(C=C4O)C)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI: InChI=1S/C27H30O14/c1-8-3-11-16(13(29)4-8)20(33)17-12(18(11)31)5-10(6-14(17)30)39-26-24(37)22(35)25(9(2)38-26)41-27-23(36)21(34)19(32)15(7-28)40-27/h3-6,9,15,19,21-30,32,34-37H,7H2,1-2H3/t9-,15-,19-,21+,22-,23-,24+,25+,26-,27+/m1/s1
SMILES: C[C@]12CC[C@@H]3[C@@H]([C@H]1CCC2=O)CC=C4[C@@]3(CCC5(C4)OCCO5)C
InChI: InChI=1S/C21H30O3/c1-19-9-10-21(23-11-12-24-21)13-14(19)3-4-15-16-5-6-18(22)20(16,2)8-7-17(15)19/h3,15-17H,4-13H2,1-2H3/t15-,16-,17-,19+,20+/m1/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@@H]2NC(=O)CSC3=NNC(=N3)C4=CC=CC=N4
InChI: InChI=1S/C16H19N5OS/c22-14(18-13-8-10-4-5-11(13)7-10)9-23-16-19-15(20-21-16)12-3-1-2-6-17-12/h1-3,6,10-11,13H,4-5,7-9H2,(H,18,22)(H,19,20,21)/t10-,11+,13-/m0/s1
SMILES: CCN(CC)CCSCC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C)C)C(=O)NCCCCCCCCCCC(=O)OC
InChI: InChI=1S/C50H86N2O5S/c1-11-52(12-2)33-34-58-35-36(3)38-24-29-50(45(55)51-32-20-18-16-14-13-15-17-19-21-43(54)56-10)31-30-48(8)39(44(38)50)22-23-41-47(7)27-26-42(57-37(4)53)46(5,6)40(47)25-28-49(41,48)9/h38-42,44H,3,11-35H2,1-2,4-10H3,(H,51,55)/t38-,39+,40-,41+,42-,44+,47-,48+,49+,50-/m0/s1
SMILES: COC1=C(C(=C(C(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)C=C(C5=O)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N(C4=O)C8=CC=C(C=C8)C=C)Br)Br)O
InChI: InChI=1S/C43H33Br2NO6/c1-3-23-14-16-26(17-15-23)46-41(50)28-19-18-27-30(35(28)42(46)51)20-32-39(48)29(24-10-6-4-7-11-24)22-34(47)43(32,25-12-8-5-9-13-25)36(27)31-21-33(52-2)40(49)38(45)37(31)44/h3-18,21-22,28,30,32,35-36,49H,1,19-20H2,2H3/t28-,30+,32-,35-,36+,43-/m0/s1
SMILES: CN1[C@@H]([C@@H]([C@@H](O1)C(=O)OC)C(=O)OC)[C]2[CH][CH][CH][CH]2
InChI: InChI=1S/C13H16NO5/c1-14-10(8-6-4-5-7-8)9(12(15)17-2)11(19-14)13(16)18-3/h4-7,9-11H,1-3H3/t9-,10+,11+/m0/s1
SMILES: CCCCC(CC)CNC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CNCC(CC)CCCC)O)O)O)O)O)O
InChI: InChI=1S/C28H56N2O9/c1-5-9-11-17(7-3)13-29-15-19-21(31)23(33)25(35)27(37-19)39-28-26(36)24(34)22(32)20(38-28)16-30-14-18(8-4)12-10-6-2/h17-36H,5-16H2,1-4H3/t17?,18?,19-,20-,21-,22-,23+,24+,25-,26-,27-,28?/m1/s1
SMILES: C#CCCCO/N=C/1\C[C@H]([C@H]([C@H]2[C@@H]1CC[C@@H]3[C@H]2C(=O)N(C3=O)CC4=CC5=C(C=C4)OCO5)O)O
InChI: InChI=1S/C25H28N2O7/c1-2-3-4-9-34-26-17-11-18(28)23(29)21-15(17)6-7-16-22(21)25(31)27(24(16)30)12-14-5-8-19-20(10-14)33-13-32-19/h1,5,8,10,15-16,18,21-23,28-29H,3-4,6-7,9,11-13H2/b26-17+/t15-,16-,18-,21+,22-,23-/m1/s1
SMILES: C[C@H]([C@H]1[C@@H](C(=O)OC2=C1C=C(C=C2)Br)C(=O)OC)C(=O)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C20H16BrClO5/c1-10(18(23)11-3-6-13(22)7-4-11)16-14-9-12(21)5-8-15(14)27-20(25)17(16)19(24)26-2/h3-10,16-17H,1-2H3/t10-,16-,17-/m1/s1
SMILES: CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=C(N3)C=CC(=C4)S(=O)[O-])(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@](C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O
InChI: InChI=1S/C46H58N4O11S/c1-8-42(54)22-27-23-45(40(52)59-6,36-29(13-17-49(24-27)25-42)30-19-28(62(56)57)11-12-33(30)47-36)32-20-31-34(21-35(32)58-5)48(4)38-44(31)15-18-50-16-10-14-43(9-2,37(44)50)39(61-26(3)51)46(38,55)41(53)60-7/h10-12,14,19-21,27,37-39,47,54-55H,8-9,13,15-18,22-25H2,1-7H3,(H,56,57)/p-1/t27-,37+,38?,39-,42+,43-,44-,45+,46+/m1/s1
SMILES: CC(C)(C)OC(=O)CC[C@@H](CO)NC(=O)CCNC(=O)C1=C[C@@H]2[C@H]([C@@H](C1)OC(=O)C3=CC=C(C=C3)I)OC4(O2)CC5=CC=CC=C5C4
InChI: InChI=1S/C35H41IN2O9/c1-34(2,3)46-30(41)13-12-26(20-39)38-29(40)14-15-37-32(42)24-16-27(44-33(43)21-8-10-25(36)11-9-21)31-28(17-24)45-35(47-31)18-22-6-4-5-7-23(22)19-35/h4-11,17,26-28,31,39H,12-16,18-20H2,1-3H3,(H,37,42)(H,38,40)/t26-,27+,28+,31-/m0/s1
SMILES: CC1=C(C=C(C=C1)N2C(=O)[C@H]3[C@@H](N(O[C@@H]3C2=O)C4=CC=CC=C4)C5=CC(=CC=C5)OC)Cl
InChI: InChI=1S/C25H21ClN2O4/c1-15-11-12-18(14-20(15)26)27-24(29)21-22(16-7-6-10-19(13-16)31-2)28(32-23(21)25(27)30)17-8-4-3-5-9-17/h3-14,21-23H,1-2H3/t21-,22-,23-/m0/s1
SMILES: CCCCN1C(=O)[C@@H]2[C@H]([NH2+][C@]3([C@@H]2C1=O)C4=C(C=CC(=C4)F)NC3=O)CC5=CC=CC=C5
InChI: InChI=1S/C24H24FN3O3/c1-2-3-11-28-21(29)19-18(12-14-7-5-4-6-8-14)27-24(20(19)22(28)30)16-13-15(25)9-10-17(16)26-23(24)31/h4-10,13,18-20,27H,2-3,11-12H2,1H3,(H,26,31)/p+1/t18-,19-,20+,24+/m1/s1
SMILES: CC(=O)C1=CC=C(C=C1)N2[C@H]3CS(=O)(=O)C[C@H]3SC2=NC(=O)[C@@H]4CCCO4
InChI: InChI=1S/C18H20N2O5S2/c1-11(21)12-4-6-13(7-5-12)20-14-9-27(23,24)10-16(14)26-18(20)19-17(22)15-3-2-8-25-15/h4-7,14-16H,2-3,8-10H2,1H3/t14-,15-,16+/m0/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=C(C=CC6=CC=CC=C65)O)C(=O)N(C4=O)C7=CC=C(C=C7)Br)C(=O)N(C2=O)C8=CC(=C(C=C8)F)Cl
InChI: InChI=1S/C37H27BrClFN2O5/c1-37-26(34(45)42(36(37)47)21-11-14-28(40)27(39)16-21)17-25-23(32(37)31-22-5-3-2-4-18(22)6-15-29(31)43)12-13-24-30(25)35(46)41(33(24)44)20-9-7-19(38)8-10-20/h2-12,14-16,24-26,30,32,43H,13,17H2,1H3/t24-,25+,26-,30-,32+,37+/m0/s1
SMILES: C[C@@H]1C[C@@H]1C(=O)OCC(=O)NN2C(=O)C3(CCC(CC3)C)NC2=O
InChI: InChI=1S/C16H23N3O5/c1-9-3-5-16(6-4-9)14(22)19(15(23)17-16)18-12(20)8-24-13(21)11-7-10(11)2/h9-11H,3-8H2,1-2H3,(H,17,23)(H,18,20)/t9?,10-,11+,16?/m1/s1
SMILES: COC1=CC(=CC(=C1O)OC)[C@H]2[C@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI: InChI=1S/C27H30O13/c1-34-16-3-10(4-17(35-2)21(16)29)19-11-5-14-15(38-9-37-14)6-12(11)25(13-8-36-26(33)20(13)19)40-27-24(32)23(31)22(30)18(7-28)39-27/h3-6,13,18-20,22-25,27-32H,7-9H2,1-2H3/t13-,18+,19+,20+,22+,23-,24+,25-,27-/m0/s1
SMILES: COC1=CC=CC=C1NC(=O)[C@@H]2[C@H](NC(=S)NC2=C)C3=CC=CC=C3OCC(=O)[O-]
InChI: InChI=1S/C21H21N3O5S/c1-12-18(20(27)23-14-8-4-6-10-16(14)28-2)19(24-21(30)22-12)13-7-3-5-9-15(13)29-11-17(25)26/h3-10,18-19H,1,11H2,2H3,(H,23,27)(H,25,26)(H2,22,24,30)/p-1/t18-,19+/m0/s1
SMILES: CC(=C)[C@@H]1CN([C@@H]2[C@H]1C[C@H]3[C@@H](O[C@@H]2O3)CO[Si](C)(C)C(C)(C)C)C(=O)OCC4=CC=CC=C4
InChI: InChI=1S/C26H39NO5Si/c1-17(2)20-14-27(25(28)29-15-18-11-9-8-10-12-18)23-19(20)13-21-22(32-24(23)31-21)16-30-33(6,7)26(3,4)5/h8-12,19-24H,1,13-16H2,2-7H3/t19-,20-,21-,22-,23+,24-/m0/s1
SMILES: CC1=C[C@@H]([C@@]23[C@H](CC[C@@]2(C[C@@H]1OO3)C)C(C)C)O
InChI: InChI=1S/C15H24O3/c1-9(2)11-5-6-14(4)8-12-10(3)7-13(16)15(11,14)18-17-12/h7,9,11-13,16H,5-6,8H2,1-4H3/t11-,12+,13+,14-,15+/m1/s1
SMILES: C[C@@H]1[13CH2][C@@H]([13C@H]2[C@@H]3[13C@@H]4[C@@H]([13C](=O)[C@@H]5C[C@](CC6=CC=C(O3)C=C6)(N[13C]5=O)O)[C@@]([13CH]=C([13C@H]4[C@@]2([13CH2]1)C)C)(C)[13CH]=C)C
InChI: InChI=1S/C32H41NO4/c1-7-30(5)14-19(4)24-23-26(30)27(34)22-16-32(36,33-29(22)35)15-20-8-10-21(11-9-20)37-28(23)25-18(3)12-17(2)13-31(24,25)6/h7-11,14,17-18,22-26,28,36H,1,12-13,15-16H2,2-6H3,(H,33,35)/t17-,18+,22+,23+,24-,25+,26+,28+,30+,31+,32-/m1/s1/i7+1,12+1,13+1,14+1,23+1,24+1,25+1,27+1,29+1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)COC(=O)C2=C(C(=CC(=C2)Cl)Cl)N
InChI: InChI=1S/C16H20Cl2N2O3/c1-9-4-2-3-5-13(9)20-14(21)8-23-16(22)11-6-10(17)7-12(18)15(11)19/h6-7,9,13H,2-5,8,19H2,1H3,(H,20,21)/t9-,13+/m0/s1
SMILES: COC1=CC=C(C=C1)N2C[C@H]([C@H]2CN3CCCCC3)OC4=CC=C(C=C4)OC
InChI: InChI=1S/C23H30N2O3/c1-26-19-8-6-18(7-9-19)25-17-23(22(25)16-24-14-4-3-5-15-24)28-21-12-10-20(27-2)11-13-21/h6-13,22-23H,3-5,14-17H2,1-2H3/t22-,23-/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)[C@@H]2CCCN(C2)C3=NC=CC=N3
InChI: InChI=1S/C17H26N4O/c1-13-6-2-3-8-15(13)20-16(22)14-7-4-11-21(12-14)17-18-9-5-10-19-17/h5,9-10,13-15H,2-4,6-8,11-12H2,1H3,(H,20,22)/t13-,14-,15-/m1/s1
SMILES: CC1=CC=C(C=C1)C(=O)[C@@H]2CN(C[C@H]2C3=CC(=C(C=C3)OC)Cl)C
InChI: InChI=1S/C20H22ClNO2/c1-13-4-6-14(7-5-13)20(23)17-12-22(2)11-16(17)15-8-9-19(24-3)18(21)10-15/h4-10,16-17H,11-12H2,1-3H3/t16-,17+/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)NC(=O)C4=CC=CC=C4)CN(C)CC=C
InChI: InChI=1S/C30H34N2O4/c1-4-18-32(3)19-27-21(2)28(23-12-10-22(20-33)11-13-23)36-30(35-27)25-14-16-26(17-15-25)31-29(34)24-8-6-5-7-9-24/h4-17,21,27-28,30,33H,1,18-20H2,2-3H3,(H,31,34)/t21-,27+,28+,30+/m0/s1
SMILES: CC(C)C(C)(C)[Si](C)(C)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)O
InChI: InChI=1S/C35H48O6Si/c1-26(2)35(3,4)42(5,6)41-34-31(36)33(39-24-29-20-14-9-15-21-29)32(38-23-28-18-12-8-13-19-28)30(40-34)25-37-22-27-16-10-7-11-17-27/h7-21,26,30-34,36H,22-25H2,1-6H3/t30-,31-,32+,33-,34+/m1/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)CNC(=O)C)CSC4=NN=NN4C
InChI: InChI=1S/C24H29N5O4S/c1-15-21(14-34-24-26-27-28-29(24)3)32-23(20-10-4-17(5-11-20)12-25-16(2)31)33-22(15)19-8-6-18(13-30)7-9-19/h4-11,15,21-23,30H,12-14H2,1-3H3,(H,25,31)/t15-,21+,22+,23+/m1/s1
SMILES: COC(=O)[C@@H]1[C@H](C(=C(NC1=O)SCC2=CC=CC=C2)C#N)C3=CC=CC=C3Cl
InChI: InChI=1S/C21H17ClN2O3S/c1-27-21(26)18-17(14-9-5-6-10-16(14)22)15(11-23)20(24-19(18)25)28-12-13-7-3-2-4-8-13/h2-10,17-18H,12H2,1H3,(H,24,25)/t17-,18+/m0/s1
SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2CCCC[C@H]2N1C[C@@H]3C[C@@H](O[C@@H](O3)C4=CC=C(C=C4)NC(=O)C5=C(C(=C(C(=C5F)F)F)F)F)C6=CC=C(C=C6)CO
InChI: InChI=1S/C39H44F5N3O5/c1-39(2,3)46-36(49)28-17-14-22-6-4-5-7-27(22)47(28)19-26-18-29(23-10-8-21(20-48)9-11-23)52-38(51-26)24-12-15-25(16-13-24)45-37(50)30-31(40)33(42)35(44)34(43)32(30)41/h8-13,15-16,22,26-29,38,48H,4-7,14,17-20H2,1-3H3,(H,45,50)(H,46,49)/t22-,26+,27-,28-,29-,38-/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)C5=CC=C(C=C5)F
InChI: InChI=1S/C24H19FN2O3/c1-15-7-13-18(14-8-15)26-23(28)20-21(16-9-11-17(25)12-10-16)27(30-22(20)24(26)29)19-5-3-2-4-6-19/h2-14,20-22H,1H3/t20-,21-,22-/m0/s1
SMILES: CCC(CC)[C@H](CO[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)O
InChI: InChI=1S/C28H46O4/c1-6-20(7-2)27(31)17-32-19(4)24-12-13-25-21(9-8-14-28(24,25)5)10-11-22-15-23(29)16-26(30)18(22)3/h10-11,19-20,23-27,29-31H,3,6-9,12-17H2,1-2,4-5H3/b21-10+,22-11-/t19-,23+,24+,25-,26-,27-,28+/m0/s1
SMILES: C[C@H]1[C@H](OC(=[Se])N1C(=O)C[C@H](C)C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C20H21NO2Se/c1-14(16-9-5-3-6-10-16)13-18(22)21-15(2)19(23-20(21)24)17-11-7-4-8-12-17/h3-12,14-15,19H,13H2,1-2H3/t14-,15-,19-/m0/s1
SMILES: CC1=CC=C(C=C1)[S@](=O)[C@@H]2[C@H](C(=CC2=O)C)CC(=O)C3=C(C=C(C=C3)C)C
InChI: InChI=1S/C23H24O3S/c1-14-5-8-18(9-6-14)27(26)23-20(17(4)12-22(23)25)13-21(24)19-10-7-15(2)11-16(19)3/h5-12,20,23H,13H2,1-4H3/t20-,23+,27-/m0/s1
SMILES: C[C@@]1([C@H]2[C@H]([C@H]3[C@@H]([C@@H]1O[C@H](O3)O2)O[Si](C)(C)C(C)(C)C)O)O
InChI: InChI=1S/C14H26O6Si/c1-13(2,3)21(5,6)20-9-8-7(15)10-14(4,16)11(9)19-12(17-8)18-10/h7-12,15-16H,1-6H3/t7-,8-,9-,10+,11-,12+,14-/m0/s1
SMILES: C1CNC[C@@H]([C@H]1C2=CC=C(C=C2)F)OC(=O)C3=CC=C(C=C3)C4=CC=CC=C4.C(=O)(C(F)(F)F)O
InChI: InChI=1S/C24H22FNO2.C2HF3O2/c25-21-12-10-19(11-13-21)22-14-15-26-16-23(22)28-24(27)20-8-6-18(7-9-20)17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-13,22-23,26H,14-16H2;(H,6,7)/t22-,23+;/m1./s1
SMILES: CCCCC1=C[C@@H]([C@@H]2[C@H]([C@H]1C(=O)OC)C(=C(C2=O)C(=O)OC)CCCC)C(=O)OC
InChI: InChI=1S/C23H32O7/c1-6-8-10-13-12-15(21(25)28-3)18-17(16(13)22(26)29-4)14(11-9-7-2)19(20(18)24)23(27)30-5/h12,15-18H,6-11H2,1-5H3/t15-,16-,17-,18+/m0/s1
SMILES: C1[C@H]2[C@@H]3CO[C@H]4[C@@H]3[C@@H]1[C@@H]([C@@H]2O)O4
InChI: InChI=1S/C9H12O3/c10-7-3-1-4-6-5(3)2-11-9(6)12-8(4)7/h3-10H,1-2H2/t3-,4+,5-,6+,7+,8-,9+/m0/s1
SMILES: C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CCC4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)N(C)C(=O)[C@@H](C)NC(=O)C)C)CN1C
InChI: InChI=1S/C28H45N3O2/c1-17(29-19(3)32)26(33)31(6)21-11-13-27(4)20(15-21)7-8-22-24(27)12-14-28-16-30(5)18(2)23(28)9-10-25(22)28/h7,17-18,21-25H,8-16H2,1-6H3,(H,29,32)/t17-,18+,21+,22-,23-,24?,25+,27+,28+/m1/s1
SMILES: CC(C)(C)N1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@]4(C(=O)N(C(=O)[C@]4([C@H]3C5=CC=C(O5)CO)Cl)CBr)Cl
InChI: InChI=1S/C24H25BrCl2N2O6/c1-22(2,3)29-18(31)13-6-5-12-14(16(13)19(29)32)8-23(26)20(33)28(10-25)21(34)24(23,27)17(12)15-7-4-11(9-30)35-15/h4-5,7,13-14,16-17,30H,6,8-10H2,1-3H3/t13-,14+,16-,17+,23+,24-/m0/s1
SMILES: CC1=C(OC2=C1S(=O)(=O)[C@@H]([C@@H](N2)C3=CC=CC=C3)C#N)C
InChI: InChI=1S/C15H14N2O3S/c1-9-10(2)20-15-14(9)21(18,19)12(8-16)13(17-15)11-6-4-3-5-7-11/h3-7,12-13,17H,1-2H3/t12-,13+/m1/s1
SMILES: COC1=C(C(=CC(=C1)CO)I)O[C@H]2C=C(C[C@H]([C@@H]2O)N(CC3=CC=C(C=C3)F)C(=O)C4CCCO4)C(=O)NCCO
InChI: InChI=1S/C29H34FIN2O8/c1-39-25-12-18(16-35)11-21(31)27(25)41-24-14-19(28(37)32-8-9-34)13-22(26(24)36)33(29(38)23-3-2-10-40-23)15-17-4-6-20(30)7-5-17/h4-7,11-12,14,22-24,26,34-36H,2-3,8-10,13,15-16H2,1H3,(H,32,37)/t22-,23?,24+,26+/m1/s1
SMILES: C[C@@]12C[C@@H]3[C@H](C[C@@]1(O2)C)C(=O)N(C3=O)C4=CC=CC=C4
InChI: InChI=1S/C16H17NO3/c1-15-8-11-12(9-16(15,2)20-15)14(19)17(13(11)18)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12+,15-,16+
SMILES: CC(C)C1=CC(=C(C(=C1)C(C)C)S(=O)(=O)N2C[C@@H]3[C@@H]4CN(CC4=C5CN(CC5=C3C2)S(=O)(=O)C6=C(C=C(C=C6C(C)C)C(C)C)C(C)C)S(=O)(=O)C7=C(C=C(C=C7C(C)C)C(C)C)C(C)C)C(C)C
InChI: InChI=1S/C57H83N3O6S3/c1-31(2)40-19-43(34(7)8)55(44(20-40)35(9)10)67(61,62)58-25-49-50(26-58)52-28-60(69(65,66)57-47(38(15)16)23-42(33(5)6)24-48(57)39(17)18)30-54(52)53-29-59(27-51(49)53)68(63,64)56-45(36(11)12)21-41(32(3)4)22-46(56)37(13)14/h19-24,31-39,49,51H,25-30H2,1-18H3/t49-,51-
SMILES: CC1([C@@H]2CC[C@]1([C@@H](C2)O[Si](C)(C)C)C[S@](=O)/N=C/C3=CC=CC=C3)C
InChI: InChI=1S/C20H31NO2SSi/c1-19(2)17-11-12-20(19,18(13-17)23-25(3,4)5)15-24(22)21-14-16-9-7-6-8-10-16/h6-10,14,17-18H,11-13,15H2,1-5H3/b21-14+/t17-,18-,20-,24+/m1/s1
SMILES: CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3CC3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OCC=C
InChI: InChI=1S/C40H47N5O9S/c1-7-18-53-38(49)42-34(39(3,4)5)36(47)45-23-27(20-32(45)35(46)43-40(22-25(40)8-2)37(48)44-55(50,51)28-15-16-28)54-33-21-30(24-12-10-9-11-13-24)41-31-19-26(52-6)14-17-29(31)33/h7-14,17,19,21,25,27-28,32,34H,1-2,15-16,18,20,22-23H2,3-6H3,(H,42,49)(H,43,46)(H,44,48)/t25-,27-,32+,34-,40-/m1/s1
SMILES: COCCOC(=O)N1C2=C(C=C(C=C2)C#CCCO)[C@]3(C1=O)[C@@H]([C@H]4C(=O)O[C@@H]([C@@H](N4[C@@H]3C5=CC=CC=C5OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)NCCC8=CC=CC=N8
InChI: InChI=1S/C50H48N4O10/c1-61-30-31-63-49(60)53-39-23-22-33(14-11-13-27-55)32-38(39)50(48(53)59)41(46(57)52-26-24-36-19-10-12-25-51-36)43-47(58)64-44(35-17-6-3-7-18-35)42(34-15-4-2-5-16-34)54(43)45(50)37-20-8-9-21-40(37)62-29-28-56/h2-10,12,15-23,25,32,41-45,55-56H,13,24,26-31H2,1H3,(H,52,57)/t41-,42-,43-,44+,45+,50-/m0/s1
SMILES: C[C@H]1[C@H](OC(CC1=C)(C(C(=O)N(C)[C@@H]2C3[C@@H](C(C([C@H](O3)C[C@@H](COC)OC)(C)C)OC)OCO2)OC)OC)C
InChI: InChI=1S/C28H49NO10/c1-16-13-28(35-11,39-18(3)17(16)2)24(34-10)25(30)29(6)26-22-21(36-15-37-26)23(33-9)27(4,5)20(38-22)12-19(32-8)14-31-7/h17-24,26H,1,12-15H2,2-11H3/t17-,18-,19+,20-,21+,22?,23?,24?,26+,28?/m1/s1
SMILES: C[C@@]12[C@@H](C3=CC=CC=C3O[C@@]1(C2(Cl)Cl)C4=CC=CS4)C5=CC=CC=C5
InChI: InChI=1S/C21H16Cl2OS/c1-19-18(14-8-3-2-4-9-14)15-10-5-6-11-16(15)24-20(19,21(19,22)23)17-12-7-13-25-17/h2-13,18H,1H3/t18-,19-,20+/m1/s1
SMILES: CO[C@@H]1[C@@H]([C@H]([C@H]2[C@H](O1)CO[C@H](O2)C3=CC=CC=C3)O)OC(=O)C4=CC=CC=C4C5=CC=CC=C5
InChI: InChI=1S/C27H26O7/c1-30-27-24(33-25(29)20-15-9-8-14-19(20)17-10-4-2-5-11-17)22(28)23-21(32-27)16-31-26(34-23)18-12-6-3-7-13-18/h2-15,21-24,26-28H,16H2,1H3/t21-,22+,23-,24-,26-,27+/m1/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@H]3[C@@H]2C(=O)N(C3=O)[C@H](CC4=CNC5=CC=CC=C54)C(=O)O
InChI: InChI=1S/C20H18N2O4/c23-18-16-10-5-6-11(7-10)17(16)19(24)22(18)15(20(25)26)8-12-9-21-14-4-2-1-3-13(12)14/h1-6,9-11,15-17,21H,7-8H2,(H,25,26)/t10-,11+,15-,16+,17-/m1/s1
SMILES: C1CCCN2C(=NC3=C(C2=O)C=CC(=C3)C(=O)N4CC[C@H]5CCCC[C@H]5C4)CC1
InChI: InChI=1S/C24H31N3O2/c28-23(26-14-12-17-7-4-5-8-19(17)16-26)18-10-11-20-21(15-18)25-22-9-3-1-2-6-13-27(22)24(20)29/h10-11,15,17,19H,1-9,12-14,16H2/t17-,19+/m1/s1
SMILES: C[C@H]1[C@H](C(=O)O[C@H]1C2=CC(=C(C(=C2C3=CC4=C(C=C3)OCO4)OC)OC)OC)C
InChI: InChI=1S/C22H24O7/c1-11-12(2)22(23)29-19(11)14-9-17(24-3)20(25-4)21(26-5)18(14)13-6-7-15-16(8-13)28-10-27-15/h6-9,11-12,19H,10H2,1-5H3/t11-,12+,19+/m0/s1
SMILES: C[C@@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)NC3=C(C=C(C=C3)Cl)[N+](=O)[O-]
InChI: InChI=1S/C17H19ClN4O5/c1-10-4-2-3-7-17(10)15(24)21(16(25)20-17)9-14(23)19-12-6-5-11(18)8-13(12)22(26)27/h5-6,8,10H,2-4,7,9H2,1H3,(H,19,23)(H,20,25)/t10-,17-/m1/s1
SMILES: C[C@H]1CCC[C@@H]2[C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/CO
InChI: InChI=1S/C26H39NO7S/c1-14-7-6-8-19-21(33-19)10-20(17(12-28)9-18-13-35-16(3)27-18)34-23(30)11-22(29)26(4,5)25(32)15(2)24(14)31/h9,13-15,19-22,24,28-29,31H,6-8,10-12H2,1-5H3/b17-9+/t14-,15+,19+,20-,21-,22-,24-/m0/s1
SMILES: CCON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OC5=CC(=C(C=C5)C)C)CCCCO)CCCCO)OCC=C)N(CCOCCO)C(=O)OC6=CC=C(C=C6)[N+](=O)[O-]
InChI: InChI=1S/C48H61N3O12/c1-5-25-59-48-44(50(21-26-58-27-24-54)47(55)62-36-17-14-35(15-18-36)51(56)57)31-42(49-60-6-2)40-29-34(11-7-9-22-52)39(12-8-10-23-53)45(46(40)48)41-30-38(19-20-43(41)63-48)61-37-16-13-32(3)33(4)28-37/h5,13-20,28-30,34,39,44-46,52-54H,1,6-12,21-27,31H2,2-4H3/t34-,39+,44-,45+,46+,48+/m0/s1
SMILES: CCO[C@]1([C@@H]([C@@H]([C@H](O1)OC(=O)C)OC(=O)C)OC(=O)C)COCC2=CC=CC=C2
InChI: InChI=1S/C20H26O9/c1-5-25-20(12-24-11-16-9-7-6-8-10-16)18(27-14(3)22)17(26-13(2)21)19(29-20)28-15(4)23/h6-10,17-19H,5,11-12H2,1-4H3/t17-,18+,19-,20+/m0/s1
SMILES: C/C=C\C(=O)O[C@@H]1C[C@@H]2C3(C1([C@]4(CC(=O)C(=C[C@H]4O2)C)C)C)CO3
InChI: InChI=1S/C19H24O5/c1-5-6-16(21)24-14-8-15-19(10-22-19)18(14,4)17(3)9-12(20)11(2)7-13(17)23-15/h5-7,13-15H,8-10H2,1-4H3/b6-5-/t13-,14-,15-,17+,18?,19?/m1/s1
SMILES: C[C@@H]1[C@@H]2C[NH+]3CC[C@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
InChI: InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/p+1/t12-,13+,14+,18+,21-/m1/s1
SMILES: CCCCCCNC(=O)CC1CC[C@H]2[C@@H]1C(=O)CC(CC(=O)C2)(C)C
InChI: InChI=1S/C21H35NO3/c1-4-5-6-7-10-22-19(25)12-16-9-8-15-11-17(23)13-21(2,3)14-18(24)20(15)16/h15-16,20H,4-14H2,1-3H3,(H,22,25)/t15-,16?,20+/m1/s1
SMILES: C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)CC(=O)N
InChI: InChI=1S/C11H15N3O7/c12-6(16)1-4-2-14(11(20)13-9(4)19)10-8(18)7(17)5(3-15)21-10/h2,5,7-8,10,15,17-18H,1,3H2,(H2,12,16)(H,13,19,20)/t5-,7-,8-,10-/m1/s1
SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C(=NC(=C2Cl)F)N
InChI: InChI=1S/C11H12ClFN4O4/c12-4-5-6(10(14)16-9(4)13)17(2-15-5)11-8(20)7(19)3(1-18)21-11/h2-3,7-8,11,18-20H,1H2,(H2,14,16)/t3-,7-,8-,11-/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OCCCCN)O[C@H]3C[C@@H](O[C@@H]3COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)N7C=C(C(=O)NC7=O)C)O
InChI: InChI=1S/C45H54N5O14P/c1-28-24-49(43(54)47-41(28)52)39-22-35(51)37(62-39)27-61-65(56,60-21-9-8-20-46)64-36-23-40(50-25-29(2)42(53)48-44(50)55)63-38(36)26-59-45(30-10-6-5-7-11-30,31-12-16-33(57-3)17-13-31)32-14-18-34(58-4)19-15-32/h5-7,10-19,24-25,35-40,51H,8-9,20-23,26-27,46H2,1-4H3,(H,47,52,54)(H,48,53,55)/t35-,36-,37+,38+,39+,40+,65?/m0/s1
SMILES: CN(CC=C)[C@@H]1CC2=C([C@H]1C3=CC=CC=C3)C=C(C=C2)OC
InChI: InChI=1S/C20H23NO/c1-4-12-21(2)19-13-16-10-11-17(22-3)14-18(16)20(19)15-8-6-5-7-9-15/h4-11,14,19-20H,1,12-13H2,2-3H3/t19-,20-/m1/s1
SMILES: C[C@]12CC[C@@H]3[C@H]4CCC(=O)C[C@@H]4[C@@H](C[C@H]3[C@@H]1CC[C@@H]2O)F
InChI: InChI=1S/C18H27FO2/c1-18-7-6-12-11-3-2-10(20)8-14(11)16(19)9-13(12)15(18)4-5-17(18)21/h11-17,21H,2-9H2,1H3/t11-,12-,13-,14+,15+,16-,17+,18+/m1/s1
SMILES: CCC[C@@H]1[C@@]2(C([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@](C(=O)O1)(C)F)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC/C=C/C4=CC5=C(C=CC=N5)N=C4)C)C)NC(=O)O2)C
InChI: InChI=1S/C42H59FN4O10/c1-11-14-31-42(8)34(46-39(52)57-42)25(4)32(48)23(2)21-40(6,53-18-13-15-27-20-29-28(45-22-27)16-12-17-44-29)36(26(5)35(50)41(7,43)38(51)55-31)56-37-33(49)30(47(9)10)19-24(3)54-37/h12-13,15-17,20,22-26,30-31,33-34,36-37,49H,11,14,18-19,21H2,1-10H3,(H,46,52)/b15-13+/t23-,24-,25+,26+,30+,31-,33-,34?,36-,37+,40-,41+,42-/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1C(C(CO)O)O)(C(=O)[O-])O)O
InChI: InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-1/t5-,6?,7+,8?,9+,11-/m0/s1
SMILES: CC1=CC=CC=C1NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C20H22N2O5/c1-12-7-3-6-10-16(12)21-17(23)11-27-20(26)13(2)22-18(24)14-8-4-5-9-15(14)19(22)25/h3-7,10,13-15H,8-9,11H2,1-2H3,(H,21,23)/t13-,14-,15-/m0/s1
SMILES: CC(=CC(=O)N(C[C@@H]1CCCO1)[C@@H]2C=C([C@H]3[C@@H]([C@H]2O)OC4=C3C=C(C=C4OC)C=O)C(=O)NCCO)C
InChI: InChI=1S/C27H34N2O8/c1-15(2)9-22(32)29(13-17-5-4-8-36-17)20-12-19(27(34)28-6-7-30)23-18-10-16(14-31)11-21(35-3)25(18)37-26(23)24(20)33/h9-12,14,17,20,23-24,26,30,33H,4-8,13H2,1-3H3,(H,28,34)/t17-,20+,23-,24-,26-/m0/s1
SMILES: C1C[C@@H]([C@H]([C@H]1CC(=O)O)C/C=C\CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
InChI: InChI=1S/C17H28O9/c18-8-12-14(22)15(23)16(24)17(26-12)25-6-2-1-3-10-9(7-13(20)21)4-5-11(10)19/h1-2,9-12,14-19,22-24H,3-8H2,(H,20,21)/b2-1-/t9-,10+,11+,12-,14-,15+,16-,17-/m1/s1
SMILES: COC(=O)[C@@H]1[C@H](C2=C(NC(=O)S2)S[C@H]1C(=O)OC)C3=CC(=CC=C3)[N+](=O)[O-]
InChI: InChI=1S/C16H14N2O7S2/c1-24-14(19)10-9(7-4-3-5-8(6-7)18(22)23)11-13(17-16(21)27-11)26-12(10)15(20)25-2/h3-6,9-10,12H,1-2H3,(H,17,21)/t9-,10-,12-/m1/s1
SMILES: CC(C)NC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1OC(=O)C2=CC=CC=C2)OCCBr)CO)O
InChI: InChI=1S/C19H26BrNO8/c1-11(2)21-19(25)29-15-14(23)13(10-22)27-18(26-9-8-20)16(15)28-17(24)12-6-4-3-5-7-12/h3-7,11,13-16,18,22-23H,8-10H2,1-2H3,(H,21,25)/t13-,14-,15+,16-,18-/m1/s1
SMILES: C/C/1=C\C[C@@H](/C(=C/[C@@H]2[C@@H]([C@@H](C1)OC(=O)/C(=C/COC(=O)C(C(C)C)O)/CO)C(=C)C(=O)O2)/C)O
InChI: InChI=1S/C25H34O9/c1-13(2)22(28)25(31)32-9-8-17(12-26)24(30)34-19-10-14(3)6-7-18(27)15(4)11-20-21(19)16(5)23(29)33-20/h6,8,11,13,18-22,26-28H,5,7,9-10,12H2,1-4H3/b14-6+,15-11+,17-8+/t18-,19+,20+,21+,22?/m0/s1
SMILES: CN1[C@@H]2[C@H](C(=O)N(C1=O)C)N(C(=[N+]3CCOCC3)N2)CCC4=CC=CC=C4
InChI: InChI=1S/C19H25N5O3/c1-21-16-15(17(25)22(2)19(21)26)24(9-8-14-6-4-3-5-7-14)18(20-16)23-10-12-27-13-11-23/h3-7,15-16H,8-13H2,1-2H3/p+1/t15-,16-/m1/s1
SMILES: C[C@]12[C@H](C1(C)C)C(N=N2)(C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C19H20N2/c1-17(2)16-18(17,3)20-21-19(16,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16H,1-3H3/t16-,18-/m0/s1
SMILES: COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)CNC(=S)N[C@H]3CCCC[C@H]3NC(=S)NCC4=CC=CC=C4
InChI: InChI=1S/C33H39N5O3S2/c1-41-31(40)29(20-23-10-4-2-5-11-23)36-30(39)26-18-16-25(17-19-26)22-35-33(43)38-28-15-9-8-14-27(28)37-32(42)34-21-24-12-6-3-7-13-24/h2-7,10-13,16-19,27-29H,8-9,14-15,20-22H2,1H3,(H,36,39)(H2,34,37,42)(H2,35,38,43)/t27-,28+,29+/m1/s1