EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1=CC=C(C=C1)CN2CC[C@@]3(CCCC[C@@H]3[C@H]2C4=CC(=C(C=C4)O)OC)O
InChI: InChI=1S/C24H31NO3/c1-17-6-8-18(9-7-17)16-25-14-13-24(27)12-4-3-5-20(24)23(25)19-10-11-21(26)22(15-19)28-2/h6-11,15,20,23,26-27H,3-5,12-14,16H2,1-2H3/t20-,23-,24-/m1/s1
SMILES: C1[C@H]2[C@H](C3=CC=CC=C31)C4=C(C=CC(=C4)[N+](=O)[O-])N[C@@H]2C5=CC=C(C=C5)C(=O)[O-]
InChI: InChI=1S/C23H18N2O4/c26-23(27)14-7-5-13(6-8-14)22-19-11-15-3-1-2-4-17(15)21(19)18-12-16(25(28)29)9-10-20(18)24-22/h1-10,12,19,21-22,24H,11H2,(H,26,27)/p-1/t19-,21+,22+/m0/s1
SMILES: C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)N[C@H](C)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)N
InChI: InChI=1S/C39H42N2O18/c1-10-5-17-23(30(48)20(10)36(52)41-11(2)37(53)54)22-15(8-16-24(31(22)49)27(45)14-6-13(55-4)7-18(42)21(14)26(16)44)28(46)34(17)58-39-33(51)35(25(40)12(3)57-39)59-38-32(50)29(47)19(43)9-56-38/h5-8,11-12,19,25,28-29,32-35,38-39,42-43,46-51H,9,40H2,1-4H3,(H,41,52)(H,53,54)/t11-,12-,19-,25+,28+,29+,32-,33-,34+,35+,38+,39+/m1/s1
SMILES: C=C[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)C(=O)O)C[C@H]4C5=C(CCN4)C6=CC=CC=C6N5
InChI: InChI=1S/C32H42N2O14/c1-2-13-16(9-19-22-15(7-8-33-19)14-5-3-4-6-18(14)34-22)17(29(42)43)11-44-30(13)48-32-28(41)26(39)24(37)21(47-32)12-45-31-27(40)25(38)23(36)20(10-35)46-31/h2-6,11,13,16,19-21,23-28,30-41H,1,7-10,12H2,(H,42,43)/t13-,16+,19+,20-,21-,23-,24-,25+,26+,27-,28-,30+,31+,32+/m1/s1
SMILES: CC(C)[C@H]1CC[C@]2([C@H]3CC[C@]45CCC[C@H]4[C@]2([C@H]1N5C3)CC(C(=O)[C@@]6(CO[C@]7(CC[C@@H]6O7)C)C)S(=O)(=O)C8=CC=CC=C8)C
InChI: InChI=1S/C36H51NO5S/c1-23(2)26-14-17-33(4)24-13-19-35-16-9-12-28(35)36(33,30(26)37(35)21-24)20-27(43(39,40)25-10-7-6-8-11-25)31(38)32(3)22-41-34(5)18-15-29(32)42-34/h6-8,10-11,23-24,26-30H,9,12-22H2,1-5H3/t24-,26+,27?,28+,29-,30-,32+,33-,34+,35+,36-/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)CSC2=NN=C(N2C)CC(=O)NC3=CC(=C(C=C3)C)C
InChI: InChI=1S/C22H31N5O2S/c1-14-9-10-17(11-16(14)3)23-20(28)12-19-25-26-22(27(19)4)30-13-21(29)24-18-8-6-5-7-15(18)2/h9-11,15,18H,5-8,12-13H2,1-4H3,(H,23,28)(H,24,29)/t15-,18+/m0/s1
SMILES: C[C@@H]1C(=O)CC[C@H]2[C@@]1(CC[C@@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C
InChI: InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22+,23-,24-,26-,27-,28+,29-,30+/m1/s1
SMILES: CC(C)(C)OC(=O)NC[C@@H]1CC[C@@H]([C@H](O1)COCC2=CC=CC=C2)O
InChI: InChI=1S/C19H29NO5/c1-19(2,3)25-18(22)20-11-15-9-10-16(21)17(24-15)13-23-12-14-7-5-4-6-8-14/h4-8,15-17,21H,9-13H2,1-3H3,(H,20,22)/t15-,16-,17+/m0/s1
SMILES: CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)CO)OC(=O)[C@@H](C(C)C)N
InChI: InChI=1S/C15H24N4O5/c1-7(2)12(16)14(21)24-9-4-11(23-10(9)6-20)19-5-8(3)13(17)18-15(19)22/h5,7,9-12,20H,4,6,16H2,1-3H3,(H2,17,18,22)/t9-,10+,11+,12+/m0/s1
SMILES: C[C@@]12CCC3[C@@]([C@H]1CC=C4C2CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C
InChI: InChI=1S/C29H46O6/c1-25(2)12-13-29(24(34)35)11-8-17-16(21(29)23(25)33)6-7-19-26(17,3)10-9-20-27(19,4)14-18(31)22(32)28(20,5)15-30/h6,17-23,30-33H,7-15H2,1-5H3,(H,34,35)/t17?,18-,19+,20?,21-,22+,23+,26+,27-,28+,29-/m1/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)CCCCCOC5=CC(=C(C=C5)C=O)O)C)C
InChI: InChI=1S/C40H60O5/c1-27(2)10-9-11-28(3)34-17-18-35-33-16-14-30-24-32(19-21-39(30,4)36(33)20-22-40(34,35)5)45-38(43)12-7-6-8-23-44-31-15-13-29(26-41)37(42)25-31/h13-15,25-28,32-36,42H,6-12,16-24H2,1-5H3/t28-,32+,33+,34-,35+,36+,39+,40-/m1/s1
SMILES: C[C@H]1[C@H]2[C@@H]3O[C@H]([C@](O2)([C@H](C1=O)C)CCCOC(=O)C)OO3
InChI: InChI=1S/C14H20O7/c1-7-10(16)8(2)14(5-4-6-17-9(3)15)13-18-12(20-21-13)11(7)19-14/h7-8,11-13H,4-6H2,1-3H3/t7-,8+,11+,12-,13+,14-/m1/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C=NC(C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC)C(C)C
InChI: InChI=1S/C27H35NO4/c1-18(2)24-15-6-19(3)16-25(24)32-26(29)17-28-27(20-7-11-22(30-4)12-8-20)21-9-13-23(31-5)14-10-21/h7-14,17-19,24-25,27H,6,15-16H2,1-5H3/t19-,24+,25-/m1/s1
SMILES: CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI: InChI=1S/C21H22O10/c1-8-3-11(23)16-12(29-8)5-9-4-10(28-2)6-13(15(9)18(16)25)30-21-20(27)19(26)17(24)14(7-22)31-21/h3-6,14,17,19-22,24-27H,7H2,1-2H3/t14-,17-,19+,20-,21-/m1/s1
SMILES: CN1C2CCC1[C@H]([C@@H](C2)C3=CC(=C(C=C3)Cl)Cl)C(=O)NCOC
InChI: InChI=1S/C17H22Cl2N2O2/c1-21-11-4-6-15(21)16(17(22)20-9-23-2)12(8-11)10-3-5-13(18)14(19)7-10/h3,5,7,11-12,15-16H,4,6,8-9H2,1-2H3,(H,20,22)/t11?,12-,15?,16-/m0/s1
SMILES: C1=CC2=C(C=C1C(=O)NCCCCCCNC3=C4C(=NC=N3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)O)O)O)C(=O)OC26C7=C(C=C(C=C7)O)OC8=C6C=CC(=C8)O
InChI: InChI=1S/C37H37N6O13P/c44-20-6-9-24-26(14-20)54-27-15-21(45)7-10-25(27)37(24)23-8-5-19(13-22(23)36(49)56-37)34(48)39-12-4-2-1-3-11-38-32-29-33(41-17-40-32)43(18-42-29)35-31(47)30(46)28(55-35)16-53-57(50,51)52/h5-10,13-15,17-18,28,30-31,35,44-47H,1-4,11-12,16H2,(H,39,48)(H,38,40,41)(H2,50,51,52)/t28-,30-,31-,35-/m1/s1
SMILES: CC1(O[C@H]2[C@@H](O1)[C@H](O[C@H]3[C@@H]2OC(O3)(C)C)C4=C[C@@H]5[C@@H]6[C@H]([C@H]4O5)C(=O)N(C6=O)C7=CC=CC=C7)C
InChI: InChI=1S/C25H27NO8/c1-24(2)31-18-17(30-23-20(19(18)32-24)33-25(3,4)34-23)12-10-13-14-15(16(12)29-13)22(28)26(21(14)27)11-8-6-5-7-9-11/h5-10,13-20,23H,1-4H3/t13-,14-,15-,16+,17-,18+,19+,20-,23-/m1/s1
SMILES: COC1=CC=C(C=C1)COC(=O)NN=C2C[C@H]([C@H]([C@H]3[C@H]2CC[C@@H]4[C@H]3C(=O)N(C4=O)C5=CC(=CC=C5)OC6=CC=CC=C6)O)O
InChI: InChI=1S/C33H33N3O8/c1-42-21-12-10-19(11-13-21)18-43-33(41)35-34-26-17-27(37)30(38)28-24(26)14-15-25-29(28)32(40)36(31(25)39)20-6-5-9-23(16-20)44-22-7-3-2-4-8-22/h2-13,16,24-25,27-30,37-38H,14-15,17-18H2,1H3,(H,35,41)/t24-,25+,27+,28-,29+,30+/m0/s1
SMILES: CC(C)C1=CC=C(C=C1)NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3[NH2+]CC4=CC=CC=C4
InChI: InChI=1S/C23H28N2O4/c1-15(2)17-8-10-18(11-9-17)25-23(26)29-20-14-28-21-19(13-27-22(20)21)24-12-16-6-4-3-5-7-16/h3-11,15,19-22,24H,12-14H2,1-2H3,(H,25,26)/p+1/t19-,20+,21+,22+/m0/s1
SMILES: C[C@@]1(OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@H](O2)OC)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC)C5=CC=CC=C5
InChI: InChI=1S/C35H40O14/c1-35(21-12-10-9-11-13-21)45-18-26-29(49-35)30(47-32(36)19-14-22(38-2)27(42-6)23(15-19)39-3)31(34(44-8)46-26)48-33(37)20-16-24(40-4)28(43-7)25(17-20)41-5/h9-17,26,29-31,34H,18H2,1-8H3/t26-,29-,30+,31-,34+,35+/m1/s1
SMILES: CC(C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H]5[C@@H]4OC(O5)(C)C)C)C)O
InChI: InChI=1S/C24H36O3/c1-14(25)16-8-9-17-15-6-7-19-21-20(26-22(2,3)27-21)11-13-24(19,5)18(15)10-12-23(16,17)4/h7-8,14-15,17-18,20-21,25H,6,9-13H2,1-5H3/t14?,15-,17-,18-,20-,21+,23+,24+/m0/s1
SMILES: C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)O)O)O)O)O)O)O
InChI: InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,12?/m1/s1
SMILES: C/C/1=C\CC[C@]2([C@H](O2)CC/C(=C/[C@H]3C(=C(CO3)C)CC1)/C)C
InChI: InChI=1S/C20H30O2/c1-14-6-5-11-20(4)19(22-20)10-8-15(2)12-18-17(9-7-14)16(3)13-21-18/h6,12,18-19H,5,7-11,13H2,1-4H3/b14-6+,15-12+/t18-,19+,20-/m0/s1
SMILES: CC1=CC=C(C=C1)C2=N[C@@H]3C=CC(=C[C@H]3C(=C2C)C(=O)OCC(=O)C4=CC=C(C=C4)C)Br
InChI: InChI=1S/C27H24BrNO3/c1-16-4-8-19(9-5-16)24(30)15-32-27(31)25-18(3)26(20-10-6-17(2)7-11-20)29-23-13-12-21(28)14-22(23)25/h4-14,22-23H,15H2,1-3H3/t22-,23-/m1/s1
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H](O3)CO)N)N
InChI: InChI=1S/C9H12N6O2/c10-5-4(1-16)17-9(5)15-3-14-6-7(11)12-2-13-8(6)15/h2-5,9,16H,1,10H2,(H2,11,12,13)/t4-,5-,9-/m1/s1
SMILES: C=C1[C@@H]([C@H](NC(=O)N1)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)NC3=CC(=CC=C3)Cl
InChI: InChI=1S/C18H15ClN4O4/c1-10-15(17(24)21-13-6-3-5-12(19)9-13)16(22-18(25)20-10)11-4-2-7-14(8-11)23(26)27/h2-9,15-16H,1H2,(H,21,24)(H2,20,22,25)/t15-,16+/m0/s1
SMILES: CCN(CC)S(=O)(=O)C1=CC=C(C=C1)C(=O)OCC(=O)N[C@@H]2CCC[C@H]([C@@H]2C)C
InChI: InChI=1S/C21H32N2O5S/c1-5-23(6-2)29(26,27)18-12-10-17(11-13-18)21(25)28-14-20(24)22-19-9-7-8-15(3)16(19)4/h10-13,15-16,19H,5-9,14H2,1-4H3,(H,22,24)/t15-,16+,19-/m1/s1
SMILES: C/C=C\CC[C@H]1[C@](C[C@]2([C@H](O1)C[C@H]3[C@H](O2)C=C[C@]([C@H](O3)CO[Si](C)(C)C(C)(C)C)(C)O[Si](C)(C)C(C)(C)C)C)(C)O[Si](C)(C)C
InChI: InChI=1S/C36H70O6Si3/c1-18-19-20-21-29-36(10,41-43(11,12)13)26-35(9)30(39-29)24-28-27(40-35)22-23-34(8,42-45(16,17)33(5,6)7)31(38-28)25-37-44(14,15)32(2,3)4/h18-19,22-23,27-31H,20-21,24-26H2,1-17H3/b19-18-/t27-,28+,29+,30-,31-,34+,35+,36-/m1/s1
SMILES: CN(C1=C(C=CC2=C1CC[C@H]([C@@H]2O)N)OCC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4
InChI: InChI=1S/C26H28N2O4/c1-28(26(30)32-17-19-10-6-3-7-11-19)24-20-12-14-22(27)25(29)21(20)13-15-23(24)31-16-18-8-4-2-5-9-18/h2-11,13,15,22,25,29H,12,14,16-17,27H2,1H3/t22-,25-/m1/s1
SMILES: CCCN([C@H]1CC(=NOC2CCCCO2)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OCCN6CC6)OCC=C)CCCCO)CCCCO)C(=O)OC7=CC=C(C=C7)[N+](=O)[O-]
InChI: InChI=1S/C46H62N4O11/c1-3-20-49(45(53)59-34-16-14-33(15-17-34)50(54)55)41-31-39(47-61-42-13-7-10-27-57-42)37-29-32(11-5-8-24-51)36(12-6-9-25-52)43-38-30-35(56-28-23-48-21-22-48)18-19-40(38)60-46(41,44(37)43)58-26-4-2/h4,14-19,29-30,32,36,41-44,51-52H,2-3,5-13,20-28,31H2,1H3/t32-,36+,41-,42?,43+,44+,46+/m0/s1
SMILES: CC1=C(C2=CC=CC=C2N1)C(=O)C(=O)NC[C@H]3C[C@H]4CC[C@@H]3C4
InChI: InChI=1S/C19H22N2O2/c1-11-17(15-4-2-3-5-16(15)21-11)18(22)19(23)20-10-14-9-12-6-7-13(14)8-12/h2-5,12-14,21H,6-10H2,1H3,(H,20,23)/t12-,13+,14+/m0/s1
SMILES: C[C@@]1([C@@H](C2/C=C\3/[C@@]([C@@H](/C(=C/C4=C(C(=C(N4)/C=C\5/C(=C(/C(=C/C1N2)/N5)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)/N3)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)CC(=O)O
InChI: InChI=1S/C42H50N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,30-31,43-46H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b26-13-,28-15-,29-14-,32-16-/t23-,24-,30?,31?,41+,42+/m1/s1
SMILES: C[C@@]12[C@H]3CC[C@@H]([C@@]1(C(=O)N(C2=O)C4=CC(=CC=C4)O)C)O3
InChI: InChI=1S/C16H17NO4/c1-15-11-6-7-12(21-11)16(15,2)14(20)17(13(15)19)9-4-3-5-10(18)8-9/h3-5,8,11-12,18H,6-7H2,1-2H3/t11-,12+,15+,16-
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H](C=C[C@H](O1)OCC#C)OCC#C
InChI: InChI=1S/C18H28O4Si/c1-8-12-19-15-10-11-17(20-13-9-2)22-16(15)14-21-23(6,7)18(3,4)5/h1-2,10-11,15-17H,12-14H2,3-7H3/t15-,16+,17-/m0/s1
SMILES: CCN(CC)C(=O)N[C@H]1C[C@H]2[C@@H](CC3C(NC4=CC(=CC2=C34)N)C)N(C1)C
InChI: InChI=1S/C21H33N5O/c1-5-26(6-2)21(27)24-14-9-16-17-7-13(22)8-18-20(17)15(12(3)23-18)10-19(16)25(4)11-14/h7-8,12,14-16,19,23H,5-6,9-11,22H2,1-4H3,(H,24,27)/t12?,14-,15?,16+,19+/m0/s1
SMILES: C[C@@H]1C(C(=O)[C@@]2(O1)C[C@@H]3[C@]4([C@@H]2OC(=O)O4)C=C5N3C(=O)C(=C)N(C5=O)C)(C)C
InChI: InChI=1S/C19H20N2O7/c1-8-12(22)21-10(13(23)20(8)5)6-18-11(21)7-19(15(18)26-16(25)28-18)14(24)17(3,4)9(2)27-19/h6,9,11,15H,1,7H2,2-5H3/t9-,11-,15+,18+,19+/m1/s1
SMILES: C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
InChI: InChI=1S/C21H32O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h3,14-17,22-23,25H,4-12H2,1-2H3/t14-,15+,16-,17-,19-,20-,21-/m0/s1
SMILES: C1=CC=C2C(=C1)[C@@H]3[C@H]([C@H](SC4=C3SC(=O)N4)C5=CC=C(C=C5)F)C(=O)O2
InChI: InChI=1S/C19H12FNO3S2/c20-10-7-5-9(6-8-10)15-14-13(16-17(25-15)21-19(23)26-16)11-3-1-2-4-12(11)24-18(14)22/h1-8,13-15H,(H,21,23)/t13-,14-,15-/m1/s1
SMILES: CC1=[N+]([C@@H]([C@H](N1C(=O)C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4)C
InChI: InChI=1S/C24H23N2O/c1-18-25(2)22(19-12-6-3-7-13-19)23(20-14-8-4-9-15-20)26(18)24(27)21-16-10-5-11-17-21/h3-17,22-23H,1-2H3/q+1/t22-,23-/m1/s1
SMILES: CC1(COC(=O)[C@@H]1OC(=O)C=CC2=CC=CC=C2CN3[C@H]4C(=O)O[C@@H]5C[C@]4([C@H](O3)[C@@H]6[C@H]5OC7(O6)CC8=CC=CC=C8C7)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)CO)C
InChI: InChI=1S/C43H50N2O13/c1-40(2,3)55-31(48)17-15-28(22-46)44-39(51)43-20-29-32-33(57-42(56-32)18-25-11-7-8-12-26(25)19-42)35(43)58-45(34(43)37(49)53-29)21-27-13-9-6-10-24(27)14-16-30(47)54-36-38(50)52-23-41(36,4)5/h6-14,16,28-29,32-36,46H,15,17-23H2,1-5H3,(H,44,51)/t28-,29+,32-,33-,34-,35+,36-,43-/m0/s1
SMILES: C1=CC=C2C=C(C=CC2=C1)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O
InChI: InChI=1S/C22H28O11/c23-8-13-15(25)16(26)18(28)22(31-13)33-20-14(9-24)32-21(19(29)17(20)27)30-12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-29H,8-9H2/t13-,14-,15+,16+,17-,18-,19-,20+,21-,22-/m1/s1
SMILES: C1C[C@H]2C[C@H]1[C@@H]3[C@@H]2SC4=C([C@@H]3C5=CC=CC=C5Cl)SC(=O)N4
InChI: InChI=1S/C17H16ClNOS2/c18-11-4-2-1-3-10(11)13-12-8-5-6-9(7-8)14(12)21-16-15(13)22-17(20)19-16/h1-4,8-9,12-14H,5-7H2,(H,19,20)/t8-,9-,12-,13+,14+/m0/s1
SMILES: C1CCNC(=O)OCCC[C@@H]([C@H](C(=O)N[C@@H](C1)C(=O)NC(=O)CN2CCNCC2)CC3=CC=C(C=C3)C4=CC=CC=C4C(F)(F)F)C(=O)NO
InChI: InChI=1S/C34H43F3N6O7/c35-34(36,37)27-8-2-1-6-24(27)23-12-10-22(11-13-23)20-26-25(31(46)42-49)7-5-19-50-33(48)39-14-4-3-9-28(40-30(26)45)32(47)41-29(44)21-43-17-15-38-16-18-43/h1-2,6,8,10-13,25-26,28,38,49H,3-5,7,9,14-21H2,(H,39,48)(H,40,45)(H,42,46)(H,41,44,47)/t25-,26+,28-/m0/s1
SMILES: CC(C)(C)OC(=O)N1[C@@H]([C@H](CC1O)CCC=C)CO[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C20H39NO4Si/c1-10-11-12-15-13-17(22)21(18(23)25-19(2,3)4)16(15)14-24-26(8,9)20(5,6)7/h10,15-17,22H,1,11-14H2,2-9H3/t15-,16+,17?/m0/s1
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@H](C[N+](C)(C)C)O)O
InChI: InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p+1/t16-,17-,21-,22-,23+,27-/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=S)NNC(=O)C2=C(C=C(C=C2)Cl)N3CCCC3=O
InChI: InChI=1S/C20H27ClN4O2S/c1-12-5-3-6-16(13(12)2)22-20(28)24-23-19(27)15-9-8-14(21)11-17(15)25-10-4-7-18(25)26/h8-9,11-13,16H,3-7,10H2,1-2H3,(H,23,27)(H2,22,24,28)/t12-,13-,16+/m1/s1
SMILES: COC1=CC2=C(C[C@H]3[C@H]4[C@@]2(CCCC4)CCN3CC#C)C=C1
InChI: InChI=1S/C20H25NO/c1-3-11-21-12-10-20-9-5-4-6-17(20)19(21)13-15-7-8-16(22-2)14-18(15)20/h1,7-8,14,17,19H,4-6,9-13H2,2H3/t17-,19-,20+/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)C2=CN(C3=CC=CC=C32)C
InChI: InChI=1S/C20H26N2O3/c1-13-8-4-6-10-17(13)21-19(23)14(2)25-20(24)16-12-22(3)18-11-7-5-9-15(16)18/h5,7,9,11-14,17H,4,6,8,10H2,1-3H3,(H,21,23)/t13-,14+,17-/m0/s1
SMILES: CCCOC1=C2CC3=CC(=CC(=C3OCCC)CC4=C(C(=CC=C4)CC5=C(C(=CC(=C5)NC(=S)N[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CC1=CC=C2)OCCC)OCCC)NC(=S)N[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI: InChI=1S/C54H72N4O14S2/c1-5-15-67-47-29-11-9-12-30(47)20-34-24-38(56-54(74)58-52-46(66)44(64)42(62)40(28-60)72-52)26-36(50(34)70-18-8-4)22-32-14-10-13-31(48(32)68-16-6-2)21-35-25-37(23-33(19-29)49(35)69-17-7-3)55-53(73)57-51-45(65)43(63)41(61)39(27-59)71-51/h9-14,23-26,39-46,51-52,59-66H,5-8,15-22,27-28H2,1-4H3,(H2,55,57,73)(H2,56,58,74)/t39-,40-,41-,42-,43+,44+,45-,46-,51-,52-/m1/s1
SMILES: C[C@H]1C=CN(C=C([C@H]1C(C(=O)OC)C(=O)OC)C#N)CC2=CC=CC=C2
InChI: InChI=1S/C20H22N2O4/c1-14-9-10-22(12-15-7-5-4-6-8-15)13-16(11-21)17(14)18(19(23)25-2)20(24)26-3/h4-10,13-14,17-18H,12H2,1-3H3/t14-,17-/m0/s1
SMILES: CCCCCC1=CC2=C(C3CC(=CC[C@H]3C(O2)(C)C)C)C(=C1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI: InChI=1S/C27H40O7/c1-5-6-7-8-16-12-19(32-26-25(31)24(30)23(29)21(14-28)33-26)22-17-11-15(2)9-10-18(17)27(3,4)34-20(22)13-16/h9,12-13,17-18,21,23-26,28-31H,5-8,10-11,14H2,1-4H3/t17?,18-,21-,23-,24+,25-,26-/m1/s1
SMILES: C[C@]12CCC(CC1[C@@]3(CC[C@@H]4[C@]5(CCC(=O)C(C5CC[C@]4(C3=CC2)C)(C)C)C)C)(C)C
InChI: InChI=1S/C30H48O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-23H,10-19H2,1-8H3/t20?,22-,23?,27+,28+,29+,30-/m1/s1
SMILES: CC[Si](CC)(CC)O[C@H]1C[C@H]([C@@H]([C@H]1C/C=C\CCCC23OCC(CO2)(CO3)C)CS(=O)(=O)C4=CC=CC=C4)O[Si](CC)(CC)CC
InChI: InChI=1S/C36H62O7SSi2/c1-8-45(9-2,10-3)42-33-25-34(43-46(11-4,12-5)13-6)32(26-44(37,38)30-21-17-16-18-22-30)31(33)23-19-14-15-20-24-36-39-27-35(7,28-40-36)29-41-36/h14,16-19,21-22,31-34H,8-13,15,20,23-29H2,1-7H3/b19-14-/t31-,32-,33+,34-,35?,36?/m1/s1
SMILES: C1[C@H]2[C@H](CS1(=O)=O)SC(=NC(=O)COCC(=O)[O-])N2CCC3=CC=CC=C3
InChI: InChI=1S/C17H20N2O6S2/c20-15(8-25-9-16(21)22)18-17-19(7-6-12-4-2-1-3-5-12)13-10-27(23,24)11-14(13)26-17/h1-5,13-14H,6-11H2,(H,21,22)/p-1/t13-,14-/m0/s1
SMILES: C1CC(=C(N2[C@H]1[C@@H](C2=O)NC(=O)CCC(=O)N(CCCCCN)O)C(=O)O)Cl
InChI: InChI=1S/C17H25ClN4O6/c18-10-4-5-11-14(16(25)22(11)15(10)17(26)27)20-12(23)6-7-13(24)21(28)9-3-1-2-8-19/h11,14,28H,1-9,19H2,(H,20,23)(H,26,27)/t11-,14+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N(CCCCO)C(CC[C@@H]2[C@@H]3[C@H]([C@@H](O2)N4C=NC5=C(N=CN=C54)NC(=O)C6=CC=CC=C6)OC(O3)(C)C)CCO
InChI: InChI=1S/C35H44N6O8S/c1-23-11-14-26(15-12-23)50(45,46)41(18-7-8-19-42)25(17-20-43)13-16-27-29-30(49-35(2,3)48-29)34(47-27)40-22-38-28-31(36-21-37-32(28)40)39-33(44)24-9-5-4-6-10-24/h4-6,9-12,14-15,21-22,25,27,29-30,34,42-43H,7-8,13,16-20H2,1-3H3,(H,36,37,39,44)/t25?,27-,29-,30-,34-/m1/s1
SMILES: CC1=C(C(CCC1O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@H](C(C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)CCCCCCCCCCCC(C)C)O)O)O)O)/C)/C
InChI: InChI=1S/C61H94O9/c1-44(2)27-20-18-16-14-13-15-17-19-21-36-55(64)68-43-53-56(65)57(66)58(67)59(69-53)70-61(11,12)54(63)40-38-49(7)35-26-33-47(5)32-24-30-45(3)28-22-23-29-46(4)31-25-34-48(6)37-39-51-50(8)52(62)41-42-60(51,9)10/h22-26,28-35,37-40,44,52-54,56-59,62-63,65-67H,13-21,27,36,41-43H2,1-12H3/b23-22+,30-24+,31-25+,33-26+,39-37+,40-38+,45-28+,46-29+,47-32+,48-34+,49-35+/t52?,53-,54+,56-,57+,58-,59+/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)O)CO)O)O
InChI: InChI=1S/C16H28N2O11/c1-5(20)17-9-13(24)12(23)8(28-15(9)26)4-27-16-10(18-6(2)21)14(25)11(22)7(3-19)29-16/h7-16,19,22-26H,3-4H2,1-2H3,(H,17,20)(H,18,21)/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16-/m1/s1
SMILES: CCCN1CC=C2[C@H](C1)[C@H](C(C(=N)C2C#N)(C#N)C#N)C3=CC=C(C=C3)C(C)(C)C
InChI: InChI=1S/C25H29N5/c1-5-11-30-12-10-19-20(13-26)23(29)25(15-27,16-28)22(21(19)14-30)17-6-8-18(9-7-17)24(2,3)4/h6-10,20-22,29H,5,11-12,14H2,1-4H3/t20?,21-,22+/m0/s1
SMILES: C1CN(CC(=O)N1)C(=O)[C@]2(C[C@@H]2C(=O)NO)C3=CC(=C(C=C3)OCC4=CC(=NC5=CC=CC=C54)C6=CC=CC=C6)F
InChI: InChI=1S/C31H27FN4O5/c32-24-15-21(31(16-23(31)29(38)35-40)30(39)36-13-12-33-28(37)17-36)10-11-27(24)41-18-20-14-26(19-6-2-1-3-7-19)34-25-9-5-4-8-22(20)25/h1-11,14-15,23,40H,12-13,16-18H2,(H,33,37)(H,35,38)/t23-,31-/m1/s1
SMILES: CC12[C@H]3[C@H](C(=O)N(C3=O)C4=CC=CC(=C4)C(=O)OC)C(C5=CC=CC=C51)(C6=CC=CC=C26)C=O
InChI: InChI=1S/C28H21NO5/c1-27-18-10-3-5-12-20(18)28(15-30,21-13-6-4-11-19(21)27)23-22(27)24(31)29(25(23)32)17-9-7-8-16(14-17)26(33)34-2/h3-15,22-23H,1-2H3/t22-,23+,27?,28?/m0/s1
SMILES: CC(=O)C1=CC(=CC=C1)NC(=O)C2=CC3=C(C=C2)N[C@@H]([C@@H]4[C@H]3[C@@H]5CC[C@H]4C5)C6=CC=CC=C6
InChI: InChI=1S/C29H28N2O2/c1-17(32)19-8-5-9-23(15-19)30-29(33)22-12-13-25-24(16-22)26-20-10-11-21(14-20)27(26)28(31-25)18-6-3-2-4-7-18/h2-9,12-13,15-16,20-21,26-28,31H,10-11,14H2,1H3,(H,30,33)/t20-,21+,26+,27+,28-/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)/C(=C/C2=CC(=C(C=C2)Br)[N+](=O)[O-])/C#N
InChI: InChI=1S/C17H18BrN3O3/c1-11-4-2-3-5-15(11)20-17(22)13(10-19)8-12-6-7-14(18)16(9-12)21(23)24/h6-9,11,15H,2-5H2,1H3,(H,20,22)/b13-8+/t11-,15-/m1/s1
SMILES: CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC34CC5CC(C3)CC(C5)C4)SC1)C(=O)NC6=CC=C(C=C6)O
InChI: InChI=1S/C28H33N3O6S/c1-15(32)37-13-19-14-38-27-23(26(36)31(27)24(19)25(35)29-20-2-4-21(33)5-3-20)30-22(34)12-28-9-16-6-17(10-28)8-18(7-16)11-28/h2-5,16-18,23,27,33H,6-14H2,1H3,(H,29,35)(H,30,34)/t16?,17?,18?,23-,27-,28?/m1/s1
SMILES: CC(C)[C@H]1CN(C(=O)N1C(=O)[C@@H]2C[C@@H]3C(=O)N[C@]2(C(=O)N3CC4=CC=CC=C4)C5=CC=CC=C5)C
InChI: InChI=1S/C27H30N4O4/c1-17(2)22-16-29(3)26(35)31(22)24(33)20-14-21-23(32)28-27(20,19-12-8-5-9-13-19)25(34)30(21)15-18-10-6-4-7-11-18/h4-13,17,20-22H,14-16H2,1-3H3,(H,28,32)/t20-,21+,22+,27+/m0/s1
SMILES: C[C@H]1CC2=C([C@H](NC3=CC=CC=C3N2)C4=CC=C(C=C4)OC(C)C)C(=O)[C@@H]1C(=O)OC
InChI: InChI=1S/C25H28N2O4/c1-14(2)31-17-11-9-16(10-12-17)23-22-20(26-18-7-5-6-8-19(18)27-23)13-15(3)21(24(22)28)25(29)30-4/h5-12,14-15,21,23,26-27H,13H2,1-4H3/t15-,21+,23+/m0/s1
SMILES: C1=CC(=C(C=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CCC(=O)O
InChI: InChI=1S/C15H20O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-5-8(17)3-1-7(9)2-4-11(18)19/h1,3,5,10,12-17,20-22H,2,4,6H2,(H,18,19)/t10-,12-,13+,14-,15-/m1/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC=C(C=C3)O)CO)OC/C=C(\C)/C/C=C\C(C)(C)O)O)O)O)O
InChI: InChI=1S/C31H44O13/c1-17(6-5-14-31(3,4)39)13-15-40-29-26(38)28(44-30-25(37)24(36)23(35)18(2)41-30)27(21(16-32)42-29)43-22(34)12-9-19-7-10-20(33)11-8-19/h5,7-14,18,21,23-30,32-33,35-39H,6,15-16H2,1-4H3/b12-9+,14-5-,17-13+/t18-,21+,23-,24+,25+,26+,27+,28+,29+,30-/m0/s1
SMILES: C1C2C(C3[C@@H]4[C@@H](C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
InChI: InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2/t11?,31-,34?,35+,36?/m1/s1
SMILES: C1[C@@H]2C[C@@H]([C@H]1C[C@H]2F)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChI: InChI=1S/C9H12FN3O7/c10-7-2-6-1-5(7)3-8(6)20-4-9(11(14)15,12(16)17)13(18)19/h5-8H,1-4H2/t5-,6-,7-,8+/m1/s1
SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC[C@@H]4[C@@H]([C@H]([C@@H](O4)N5C=CC(=O)NC5=O)N6C=NC=N6)O
InChI: InChI=1S/C30H27N5O5/c36-25-16-17-34(29(38)33-25)28-26(35-20-31-19-32-35)27(37)24(40-28)18-39-30(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-17,19-20,24,26-28,37H,18H2,(H,33,36,38)/t24-,26-,27+,28-/m1/s1
SMILES: CC(=NNC(=O)N)[C@H]1CC[C@@H]2[C@@]1([C@@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C
InChI: InChI=1S/C22H37N3O3/c1-12(24-25-20(23)28)16-6-7-17-15-5-4-13-10-14(26)8-9-21(13,2)18(15)11-19(27)22(16,17)3/h13-19,26-27H,4-11H2,1-3H3,(H3,23,25,28)/t13-,14+,15+,16-,17+,18+,19-,21+,22-/m1/s1
SMILES: CC1=C(C=C(C=C1)NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)NC(=O)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C22H21ClN2O4/c1-13-6-11-16(24-21(27)17-4-2-3-5-18(17)22(28)29)12-19(13)25-20(26)14-7-9-15(23)10-8-14/h2-3,6-12,17-18H,4-5H2,1H3,(H,24,27)(H,25,26)(H,28,29)/t17-,18-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OCCCCCCCCOCC(=O)C3=CC=CC(=N3)C(=O)C)OC[C@@H]4[C@H]([C@@H]([C@H](C(O4)O)O)O)O)N=[N+]=[N-]
InChI: InChI=1S/C33H47N6O15P/c1-19-15-39(33(47)36-31(19)45)27-14-23(37-38-34)25(53-27)17-51-55(48,52-18-26-28(42)29(43)30(44)32(46)54-26)50-13-8-6-4-3-5-7-12-49-16-24(41)22-11-9-10-21(35-22)20(2)40/h9-11,15,23,25-30,32,42-44,46H,3-8,12-14,16-18H2,1-2H3,(H,36,45,47)/t23-,25+,26+,27+,28+,29-,30+,32?,55?/m0/s1
SMILES: C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CC(=O)OCC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4
InChI: InChI=1S/C24H24N2O5/c27-21(25-18-12-10-17(11-13-18)16-6-2-1-3-7-16)15-31-22(28)14-26-23(29)19-8-4-5-9-20(19)24(26)30/h1-3,6-7,10-13,19-20H,4-5,8-9,14-15H2,(H,25,27)/t19-,20+
SMILES: CCCCCC1(O[C@H]2[C@H]3C[C@]4([C@@H]([C@H]2O1)ON([C@H]4C(=O)O3)CC5=CC=CC=C5C=C6CCC7[C@](O7)(CC[C@@H]8[C@@H]6CC8(C)C)C)C(=O)NCCC(=O)NCCO)CCCCC
InChI: InChI=1S/C47H69N3O9/c1-6-8-12-20-46(21-13-9-7-2)57-38-35-28-47(43(54)49-23-19-37(52)48-24-25-51)40(42(53)55-35)50(59-41(47)39(38)58-46)29-32-15-11-10-14-30(32)26-31-16-17-36-45(5,56-36)22-18-34-33(31)27-44(34,3)4/h10-11,14-15,26,33-36,38-41,51H,6-9,12-13,16-25,27-29H2,1-5H3,(H,48,52)(H,49,54)/t33-,34-,35-,36?,38+,39+,40+,41-,45-,47+/m1/s1
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H]4CCCN4[C@@H]([C@@H]3C2=O)C(=O)C5=CC=C(C=C5)Cl
InChI: InChI=1S/C23H21ClN2O3/c1-13-4-10-16(11-5-13)26-22(28)18-17-3-2-12-25(17)20(19(18)23(26)29)21(27)14-6-8-15(24)9-7-14/h4-11,17-20H,2-3,12H2,1H3/t17-,18-,19+,20-/m0/s1
SMILES: COC1=CC=CC(=C1[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)C6=C(C(=C(C(=C6F)F)F)F)F)Cl)Cl)C(=O)N(C4=O)C7CCCCC7)O
InChI: InChI=1S/C33H27Cl2F5N2O6/c1-48-18-9-5-8-17(43)20(18)21-14-10-11-15-19(29(45)41(28(15)44)13-6-3-2-4-7-13)16(14)12-32(34)30(46)42(31(47)33(21,32)35)27-25(39)23(37)22(36)24(38)26(27)40/h5,8-10,13,15-16,19,21,43H,2-4,6-7,11-12H2,1H3/t15-,16+,19-,21+,32+,33-/m0/s1