EdisonScientific/glyph-datasets huggingface dataset:
SMILES: COC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H](CO)C([C@H](CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC)OC)OC)OC)OC)OC)OC)OC
InChI: InChI=1S/C26H50O15/c1-29-12-16-19(32-4)21(34-6)23(36-8)25(40-16)38-14(10-27)18(31-3)15(11-28)39-26-24(37-9)22(35-7)20(33-5)17(41-26)13-30-2/h14-28H,10-13H2,1-9H3/t14-,15+,16-,17-,18?,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1
SMILES: C1CCN2CCC[C@H]([C@H]2C1)COC3=CC=C(C=C3)NC(=O)N4CCN(CC4)C5=CC=C(C=C5)F
InChI: InChI=1S/C27H35FN4O2/c28-22-6-10-24(11-7-22)30-16-18-32(19-17-30)27(33)29-23-8-12-25(13-9-23)34-20-21-4-3-15-31-14-2-1-5-26(21)31/h6-13,21,26H,1-5,14-20H2,(H,29,33)/t21-,26+/m0/s1
SMILES: C[C@H](CC[C@@H](C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3([C@H](C[C@@H](C4)OC(=O)C)O)C)C
InChI: InChI=1S/C29H48O4/c1-17(2)26(31)12-7-18(3)23-10-11-24-22-9-8-20-15-21(33-19(4)30)16-27(32)29(20,6)25(22)13-14-28(23,24)5/h8,17-18,21-27,31-32H,7,9-16H2,1-6H3/t18-,21-,22+,23-,24+,25+,26+,27+,28-,29+/m1/s1
SMILES: CC(C)(C)OC(=O)CC[C@@H](CO)NC(=O)C1=CC=CC(=C1)CNC(=O)C2=C[C@@H]3[C@H]([C@@H](C2)OC(=O)C4=CC=CC=C4C=CCO[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)OCO3
InChI: InChI=1S/C41H52N2O15/c1-41(2,3)58-32(46)14-13-27(20-44)43-38(51)25-10-6-8-23(16-25)19-42-37(50)26-17-29-36(55-22-54-29)30(18-26)56-39(52)28-12-5-4-9-24(28)11-7-15-53-40-35(49)34(48)33(47)31(21-45)57-40/h4-12,16-17,27,29-31,33-36,40,44-45,47-49H,13-15,18-22H2,1-3H3,(H,42,50)(H,43,51)/t27-,29+,30+,31+,33-,34-,35+,36+,40-/m0/s1
SMILES: CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H]([C@@H]3CCN(C4=C3C=C(C=C4)OC)/C=C/C=C/C=[N+]5CC[C@@H](C6=C5C=CC(=C6)OC)[C@H]([C@@H]7C[C@@H]8CCN7C[C@@H]8CC)O)O
InChI: InChI=1S/C45H63N4O4/c1-5-30-28-48-20-14-32(30)24-42(48)44(50)36-16-22-46(40-12-10-34(52-3)26-38(36)40)18-8-7-9-19-47-23-17-37(39-27-35(53-4)11-13-41(39)47)45(51)43-25-33-15-21-49(43)29-31(33)6-2/h7-13,18-19,26-27,30-33,36-37,42-45,50-51H,5-6,14-17,20-25,28-29H2,1-4H3/q+1/t30-,31-,32-,33-,36-,37+,42-,43-,44+,45+/m0/s1
SMILES: C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)C3=CC(=CC=C3)[N+](=O)[O-]
InChI: InChI=1S/C14H12N2O4/c17-13-11-6-1-2-7-12(11)14(18)15(13)9-4-3-5-10(8-9)16(19)20/h1-5,8,11-12H,6-7H2/t11-,12-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1CCC[C@]12C[C@H](C[C@@H]2O[Si](C)(C)C(C)(C)C)N3C=CC(=O)NC3=O
InChI: InChI=1S/C25H46N2O4Si2/c1-23(2,3)32(7,8)30-19-12-11-14-25(19)17-18(27-15-13-21(28)26-22(27)29)16-20(25)31-33(9,10)24(4,5)6/h13,15,18-20H,11-12,14,16-17H2,1-10H3,(H,26,28,29)/t18-,19+,20-,25-/m0/s1
SMILES: C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)N3CC[C@@H]4CCCC[C@H]4C3
InChI: InChI=1S/C22H32N2O3S/c25-22(23-16-13-18-7-3-4-8-20(18)17-23)19-9-11-21(12-10-19)28(26,27)24-14-5-1-2-6-15-24/h9-12,18,20H,1-8,13-17H2/t18-,20-/m0/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=C(C=CC(=C4)Br)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(=CC(=C8)C(F)(F)F)C(F)(F)F
InChI: InChI=1S/C40H26BrClF7N3O5/c41-21-3-12-31(53)29(16-21)33-26-10-11-27-32(36(56)51(34(27)54)25-14-19(39(44,45)46)13-20(15-25)40(47,48)49)28(26)17-30-35(55)52(50-24-8-6-23(43)7-9-24)37(57)38(30,33)18-1-4-22(42)5-2-18/h1-10,12-16,27-28,30,32-33,50,53H,11,17H2/t27-,28+,30-,32-,33+,38+/m0/s1
SMILES: CC(=O)OC[C@H]([C@@]1(CC[C@H]2[C@H](O1)CC[C@](O2)(C)[C@H](CCC=C)O)C)O
InChI: InChI=1S/C19H32O6/c1-5-6-7-16(21)18(3)10-8-15-14(24-18)9-11-19(4,25-15)17(22)12-23-13(2)20/h5,14-17,21-22H,1,6-12H2,2-4H3/t14-,15+,16-,17+,18+,19-/m0/s1
SMILES: CC[C@@H]1[C@H](C2=NC1=CC3=C(C(=C(N3)C(=C4[C@H]([C@@H](C(=N4)C=C5C(=C(C(=C2)N5)C(=O)C)C)C)CCC(=O)O)CC(=O)OC)C(=O)NCCNCCN)C)C
InChI: InChI=1S/C39H51N7O6/c1-8-24-19(2)27-18-32-35(23(6)47)21(4)29(44-32)16-28-20(3)25(9-10-33(48)49)37(45-28)26(15-34(50)52-7)38-36(39(51)42-14-13-41-12-11-40)22(5)30(46-38)17-31(24)43-27/h16-20,24-25,41,44,46H,8-15,40H2,1-7H3,(H,42,51)(H,48,49)/t19-,20+,24-,25+/m1/s1
SMILES: C1OC2=C(O1)C=C(C=C2)CN3[C@H]([C@@H](C3=O)OC4=CC=C(C=C4)Cl)C5=CC=CS5
InChI: InChI=1S/C21H16ClNO4S/c22-14-4-6-15(7-5-14)27-20-19(18-2-1-9-28-18)23(21(20)24)11-13-3-8-16-17(10-13)26-12-25-16/h1-10,19-20H,11-12H2/t19-,20-/m0/s1
SMILES: C1=C(NC2=C1N=CN=C2N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI: InChI=1S/C11H14N4O4/c12-11-7-4(13-3-14-11)1-5(15-7)10-9(18)8(17)6(2-16)19-10/h1,3,6,8-10,15-18H,2H2,(H2,12,13,14)/t6-,8-,9-,10+/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)C2=CC(=CC=C2)S(=O)(=O)NC3=CC=CC(=C3)C
InChI: InChI=1S/C21H26N2O3S/c1-15-7-5-10-18(13-15)23-27(25,26)19-11-6-9-17(14-19)21(24)22-20-12-4-3-8-16(20)2/h5-7,9-11,13-14,16,20,23H,3-4,8,12H2,1-2H3,(H,22,24)/t16-,20-/m0/s1
SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]2[C@H]1C)C)C
InChI: InChI=1S/C30H46O2/c1-18-9-12-27(5)15-16-29(7)20(24(27)19(18)2)17-21(31)25-28(6)13-11-23(32)26(3,4)22(28)10-14-30(25,29)8/h17-19,22,24-25H,9-16H2,1-8H3/t18-,19+,22+,24+,25-,27-,28+,29-,30-/m1/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=CC(=C3)C4=CC=CC(=C4)CNC(=O)C)CN5CCC6(CC5)C(=O)NCN6C7=CC=CC=C7
InChI: InChI=1S/C41H46N4O5/c1-28-37(25-44-20-18-41(19-21-44)40(48)43-27-45(41)36-12-4-3-5-13-36)49-39(50-38(28)32-16-14-30(26-46)15-17-32)35-11-7-10-34(23-35)33-9-6-8-31(22-33)24-42-29(2)47/h3-17,22-23,28,37-39,46H,18-21,24-27H2,1-2H3,(H,42,47)(H,43,48)/t28-,37+,38+,39+/m0/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[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O)O
InChI: InChI=1S/C26H30O14/c1-10-3-13(28)18-14(38-10)5-11-4-12(35-2)6-15(17(11)20(18)30)39-24-22(32)21(31)19(29)16(40-24)7-36-25-23(33)26(34,8-27)9-37-25/h3-6,16,19,21-25,27,29-34H,7-9H2,1-2H3/t16-,19-,21+,22-,23+,24-,25-,26-/m1/s1
SMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CN[C@H]2CS(=O)(=O)C[C@@H]2O
InChI: InChI=1S/C19H31NO4S/c1-18(2,3)13-7-12(8-14(17(13)22)19(4,5)6)9-20-15-10-25(23,24)11-16(15)21/h7-8,15-16,20-22H,9-11H2,1-6H3/t15-,16-/m0/s1
SMILES: C1[C@@H]2[C@H](CS1(=O)=O)N(C(=O)N2C3=CC=CC(=C3)C(F)(F)F)C4=CC=CC=C4Cl
InChI: InChI=1S/C18H14ClF3N2O3S/c19-13-6-1-2-7-14(13)24-16-10-28(26,27)9-15(16)23(17(24)25)12-5-3-4-11(8-12)18(20,21)22/h1-8,15-16H,9-10H2/t15-,16+/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)C6=CC(=CC=C6)Cl)C7=CC=CC=C7)C(=O)N(C4=O)C8=CC=CC(=C8)C(=O)O)O
InChI: InChI=1S/C42H33ClN2O8/c1-53-35-19-23(14-18-34(35)46)13-17-32-29-15-16-30-36(39(49)44(37(30)47)27-11-5-7-24(20-27)40(50)51)31(29)22-33-38(48)45(28-12-6-10-26(43)21-28)41(52)42(32,33)25-8-3-2-4-9-25/h2-15,17-21,30-33,36,46H,16,22H2,1H3,(H,50,51)/t30-,31+,32-,33-,36-,42-/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)SC2=CC(=C(C=C2)F)F
InChI: InChI=1S/C16H21F2NOS/c1-10-5-3-4-6-15(10)19-16(20)11(2)21-12-7-8-13(17)14(18)9-12/h7-11,15H,3-6H2,1-2H3,(H,19,20)/t10-,11-,15-/m1/s1
SMILES: CC1=NOC(=N1)[C@@H]2C[C@@](N([C@H]2C3=CSC=N3)C(=O)C4=CC(=C(C=C4)C(C)(C)C)OC)(CC(C)C)C(=O)O
InChI: InChI=1S/C27H34N4O5S/c1-15(2)11-27(25(33)34)12-18(23-29-16(3)30-36-23)22(20-13-37-14-28-20)31(27)24(32)17-8-9-19(26(4,5)6)21(10-17)35-7/h8-10,13-15,18,22H,11-12H2,1-7H3,(H,33,34)/t18-,22-,27+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OCOCC[Si](C)(C)C)C[C@@H](C4=C3C=CC(=C4)OCOCC[Si](C)(C)C)N
InChI: InChI=1S/C30H53NO4Si2/c1-30-13-12-24-23-9-8-22(34-20-32-14-16-36(2,3)4)18-26(23)28(31)19-25(24)27(30)10-11-29(30)35-21-33-15-17-37(5,6)7/h8-9,18,24-25,27-29H,10-17,19-21,31H2,1-7H3/t24-,25-,27+,28+,29+,30+/m1/s1
SMILES: C[C@@H]1[C@H](C[C@@H](O1)N2C=C(C3=C(N=CN=C32)NC4=CC=CC=C4)C5=CC=CC=C5)OC(=O)C
InChI: InChI=1S/C25H24N4O3/c1-16-21(32-17(2)30)13-22(31-16)29-14-20(18-9-5-3-6-10-18)23-24(26-15-27-25(23)29)28-19-11-7-4-8-12-19/h3-12,14-16,21-22H,13H2,1-2H3,(H,26,27,28)/t16-,21+,22-/m1/s1
SMILES: CC(C)(C)[C@@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NC(CCC#C)C(=O)C(=O)NCC=C)NC(=O)NC3(CCCCC3)CS(=O)(=O)C(C)(C)C
InChI: InChI=1S/C36H57N5O7S/c1-9-11-18-26(28(42)31(44)37-21-10-2)38-30(43)27-25-17-15-16-24(25)22-41(27)32(45)29(34(3,4)5)39-33(46)40-36(19-13-12-14-20-36)23-49(47,48)35(6,7)8/h1,10,24-27,29H,2,11-23H2,3-8H3,(H,37,44)(H,38,43)(H2,39,40,46)/t24-,25-,26?,27-,29+/m0/s1
SMILES: C[C@@H](C1=CC=CC=C1)N2CO[C@]3([C@@H]2CCC3)/C=C/C4=CC5=C(C=C4)OCO5
InChI: InChI=1S/C23H25NO3/c1-17(19-6-3-2-4-7-19)24-15-27-23(12-5-8-22(23)24)13-11-18-9-10-20-21(14-18)26-16-25-20/h2-4,6-7,9-11,13-14,17,22H,5,8,12,15-16H2,1H3/b13-11+/t17-,22-,23-/m0/s1
SMILES: C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\C)CC=C)O)C)/C(=C/C4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)C
InChI: InChI=1S/C44H69NO11/c1-10-13-32-20-26(3)18-25(2)19-27(4)40-38(54-9)22-29(6)44(52,56-40)41(49)42(50)45-17-12-11-14-33(45)43(51)55-39(30(7)35(47)24-36(32)48)28(5)21-31-15-16-34(46)37(23-31)53-8/h10,20-21,25,27,29-35,37-40,46-47,52H,1,11-19,22-24H2,2-9H3/b26-20+,28-21+/t25-,27-,29+,30+,31?,32+,33-,34+,35-,37+,38-,39+,40+,44+/m0/s1
SMILES: CC(C)CC(CC(=O)NO)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4)C(=O)N
InChI: InChI=1S/C38H62N10O10S/c1-22(2)17-23(18-30(50)46-58)36(55)48-16-8-11-27(48)37(56)47-15-7-10-26(47)35(54)42-19-31(51)41-20-32(52)43-24(34(39)53)9-5-6-14-40-29(49)13-4-3-12-28-33-25(21-59-28)44-38(57)45-33/h22-28,33,58H,3-21H2,1-2H3,(H2,39,53)(H,40,49)(H,41,51)(H,42,54)(H,43,52)(H,46,50)(H2,44,45,57)/t23?,24-,25-,26-,27-,28-,33-/m0/s1
SMILES: C[C@H]1[C@@H]2[C@H]([C@H](CC[C@]2(CC3=C1N=C(S3)NC)C)[C@H](C)C(=O)NCC[NH+]4CCOCC4)O
InChI: InChI=1S/C23H38N4O3S/c1-14(21(29)25-7-8-27-9-11-30-12-10-27)16-5-6-23(3)13-17-19(26-22(24-4)31-17)15(2)18(23)20(16)28/h14-16,18,20,28H,5-13H2,1-4H3,(H,24,26)(H,25,29)/p+1/t14-,15-,16+,18+,20-,23-/m0/s1
SMILES: C[C@H]1CCCC[C@H]1[NH+]2CC[NH+](CC2)C3CC[NH+](CC3)CC4=CC=CC=C4
InChI: InChI=1S/C23H37N3/c1-20-7-5-6-10-23(20)26-17-15-25(16-18-26)22-11-13-24(14-12-22)19-21-8-3-2-4-9-21/h2-4,8-9,20,22-23H,5-7,10-19H2,1H3/p+3/t20-,23+/m0/s1
SMILES: CCCCCCCC(=O)OC[C@@H](COP(=O)(O)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)O)O)O)OC(=O)CCCCCCC
InChI: InChI=1S/C25H48O16P2/c1-3-5-7-9-11-13-18(26)37-15-17(39-19(27)14-12-10-8-6-4-2)16-38-43(35,36)41-25-22(30)20(28)21(29)24(23(25)31)40-42(32,33)34/h17,20-25,28-31H,3-16H2,1-2H3,(H,35,36)(H2,32,33,34)/t17-,20+,21+,22-,23-,24-,25+/m0/s1
SMILES: CC(=O)NC[C@H]1C[C@H](C[C@@H]1N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChI: InChI=1S/C24H42N4O7/c1-14(29)25-13-16-11-15(18(30)33-22(2,3)4)12-17(16)26-19(27-20(31)34-23(5,6)7)28-21(32)35-24(8,9)10/h15-17H,11-13H2,1-10H3,(H,25,29)(H2,26,27,28,31,32)/t15-,16-,17+/m1/s1
SMILES: COC(=O)[C@@H]1[C@H]2CCC(N2CCCN(CCSC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)CC(=O)NCCSC(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8)C[C@H]1C9=CC(=C(C=C9)Cl)Cl
InChI: InChI=1S/C62H63Cl2N3O3S2/c1-70-60(69)59-54(46-33-35-55(63)56(64)43-46)44-53-34-36-57(59)67(53)39-20-38-66(40-42-72-62(50-27-14-5-15-28-50,51-29-16-6-17-30-51)52-31-18-7-19-32-52)45-58(68)65-37-41-71-61(47-21-8-2-9-22-47,48-23-10-3-11-24-48)49-25-12-4-13-26-49/h2-19,21-33,35,43,53-54,57,59H,20,34,36-42,44-45H2,1H3,(H,65,68)/t53?,54-,57+,59-/m0/s1
SMILES: CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C
InChI: InChI=1S/C25H40O7/c1-13(2)8-7-10-25(6)11-9-17-16(5)22(14(3)15(4)23(17)32-25)31-24-21(29)20(28)19(27)18(12-26)30-24/h13,18-21,24,26-29H,7-12H2,1-6H3/t18-,19-,20+,21-,24+,25?/m1/s1
SMILES: C1CC[C@H]2[C@H](C1)C(=O)N(C2=O)C[NH+]3CCN(CC3)C(=O)C4=CC=CS4
InChI: InChI=1S/C18H23N3O3S/c22-16-13-4-1-2-5-14(13)17(23)21(16)12-19-7-9-20(10-8-19)18(24)15-6-3-11-25-15/h3,6,11,13-14H,1-2,4-5,7-10,12H2/p+1/t13-,14-/m0/s1
SMILES: C1=CC(=C(C=C1/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)COC(=O)CC3(C=CC(=O)C=C3)O)O)O)O)O
InChI: InChI=1S/C23H24O12/c24-13-5-7-23(32,8-6-13)10-18(28)33-11-16-19(29)20(30)21(22(31)34-16)35-17(27)4-2-12-1-3-14(25)15(26)9-12/h1-9,16,19-22,25-26,29-32H,10-11H2/b4-2+/t16-,19-,20+,21-,22+/m1/s1
SMILES: CC1([C@H]2C[C@@H]1[C@H]3[C@@H](C2)[P@](=O)(C(=C3N)C4=CC=CC=C4)CC5=CC=CC=C5)C
InChI: InChI=1S/C24H28NOP/c1-24(2)18-13-19(24)21-20(14-18)27(26,15-16-9-5-3-6-10-16)23(22(21)25)17-11-7-4-8-12-17/h3-12,18-21H,13-15,25H2,1-2H3/t18-,19+,20+,21-,27-/m0/s1
SMILES: C[C@@H]1[C@@H]2CC[C@H]3[C@@]4(CCC[C@@]5([C@H]4[C@H](OC5)O)C)COC(=O)[C@]3(C2)C1=O
InChI: InChI=1S/C20H28O5/c1-11-12-4-5-13-19(10-25-17(23)20(13,8-12)15(11)21)7-3-6-18(2)9-24-16(22)14(18)19/h11-14,16,22H,3-10H2,1-2H3/t11-,12-,13+,14-,16+,18+,19-,20+/m1/s1
SMILES: C1C=C2[C@@H](C[C@@H]3[C@H]([C@H]2C4=CC(=C(C=C4)O)F)C(=O)N(C3=O)C5=CC=C(C=C5)C(=O)O)[C@@H]6[C@H]1C(=O)N(C6=O)C7=CC=C(C=C7)C(=O)O
InChI: InChI=1S/C34H25FN2O9/c35-24-13-17(5-12-25(24)38)26-20-10-11-21-27(31(41)36(29(21)39)18-6-1-15(2-7-18)33(43)44)22(20)14-23-28(26)32(42)37(30(23)40)19-8-3-16(4-9-19)34(45)46/h1-10,12-13,21-23,26-28,38H,11,14H2,(H,43,44)(H,45,46)/t21-,22+,23+,26-,27-,28+/m0/s1
SMILES: CC[C@H]1CN(CC[C@H]1CC(=O)N(C)CC#N)S(=O)(=O)C2=CC=C(C=C2)OC
InChI: InChI=1S/C19H27N3O4S/c1-4-15-14-22(11-9-16(15)13-19(23)21(2)12-10-20)27(24,25)18-7-5-17(26-3)6-8-18/h5-8,15-16H,4,9,11-14H2,1-3H3/t15-,16-/m0/s1
SMILES: CCNC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=S)NC3CCCCC3
InChI: InChI=1S/C16H27N3O4S/c1-2-17-16(20)23-12-9-22-13-11(8-21-14(12)13)19-15(24)18-10-6-4-3-5-7-10/h10-14H,2-9H2,1H3,(H,17,20)(H2,18,19,24)/t11-,12+,13+,14+/m0/s1
SMILES: C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5OC)OC)(C)C)COC)OC)C)C)(C)COC)O
InChI: InChI=1S/C35H60O6/c1-30(2)18-23-22-12-13-25-31(3)16-15-26(36)32(4,20-37-7)24(31)14-17-33(25,5)34(22,6)19-27(39-9)35(23,21-38-8)29(41-11)28(30)40-10/h12,23-29,36H,13-21H2,1-11H3/t23-,24+,25+,26-,27+,28-,29-,31-,32+,33+,34+,35-/m0/s1
SMILES: CS(=O)(=O)C1=CC=C(C=C1)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)NC(=O)C5=CC=C(C=C5)C6=CC=CC=C6
InChI: InChI=1S/C31H30N6O6S/c1-44(41,42)23-13-7-19(8-14-23)15-32-28-26-29(34-17-33-28)37(18-35-26)31-25(27(39)24(16-38)43-31)36-30(40)22-11-9-21(10-12-22)20-5-3-2-4-6-20/h2-14,17-18,24-25,27,31,38-39H,15-16H2,1H3,(H,36,40)(H,32,33,34)/t24-,25-,27-,31-/m1/s1
SMILES: CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3C[C@@H](C5=CC(=O)C=C[C@@]54C)F)F)O)C)CN=N2
InChI: InChI=1S/C24H28F2N2O5/c1-12(29)33-11-20(32)24-13(10-27-28-24)6-15-16-8-18(25)17-7-14(30)4-5-21(17,2)23(16,26)19(31)9-22(15,24)3/h4-5,7,13,15-16,18-19,31H,6,8-11H2,1-3H3/t13-,15-,16-,18-,19-,21-,22-,23-,24-/m0/s1
SMILES: C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)OC(=O)NC3=CC=CC=C3)[NH3+]
InChI: InChI=1S/C13H16N2O4/c14-9-6-17-12-10(7-18-11(9)12)19-13(16)15-8-4-2-1-3-5-8/h1-5,9-12H,6-7,14H2,(H,15,16)/p+1/t9-,10+,11+,12+/m0/s1
SMILES: CC(C)(CC#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI: InChI=1S/C11H19NO6/c1-11(2,3-4-12)18-10-9(16)8(15)7(14)6(5-13)17-10/h6-10,13-16H,3,5H2,1-2H3/t6-,7-,8+,9-,10+/m1/s1
SMILES: C[C@H](CCC[C@@H](C)[C@H]1[C@H]([C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@H]4[C@@]3(CC[C@@H](C4)OCC5=CC=CC=C5)C)OCC6=CC=CC=C6)C)O)O)CO
InChI: InChI=1S/C41H60O5/c1-27(24-42)12-11-13-28(2)36-38(43)39(44)37-32-23-35(46-26-30-16-9-6-10-17-30)34-22-31(45-25-29-14-7-5-8-15-29)18-20-40(34,3)33(32)19-21-41(36,37)4/h5-10,14-17,27-28,31-39,42-44H,11-13,18-26H2,1-4H3/t27-,28-,31+,32-,33+,34-,35-,36+,37-,38-,39-,40-,41-/m1/s1
SMILES: C=CC[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)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)OCC7=CC=CC=C7)OCC8=CC=CC=C8)O
InChI: InChI=1S/C57H62O10/c1-2-21-48-51(58)54(62-37-45-28-15-6-16-29-45)53(50(65-48)41-60-35-43-24-11-4-12-25-43)67-57-56(64-39-47-32-19-8-20-33-47)55(63-38-46-30-17-7-18-31-46)52(61-36-44-26-13-5-14-27-44)49(66-57)40-59-34-42-22-9-3-10-23-42/h2-20,22-33,48-58H,1,21,34-41H2/t48-,49-,50-,51+,52+,53-,54-,55+,56-,57+/m1/s1
SMILES: CCNC(=O)CCC(C)[C@H]1CCC2[C@@]1([C@H](CC3C2[C@@H](C[C@H]4[C@@]3(CCC5(C4)OOC6(CCC(CC6)C7=CC=CC=C7)OO5)C)OC(=O)C)OC(=O)C)C
InChI: InChI=1S/C42H61NO9/c1-7-43-37(46)16-13-26(2)32-14-15-33-38-34(24-36(40(32,33)6)48-28(4)45)39(5)21-22-42(25-31(39)23-35(38)47-27(3)44)51-49-41(50-52-42)19-17-30(18-20-41)29-11-9-8-10-12-29/h8-12,26,30-36,38H,7,13-25H2,1-6H3,(H,43,46)/t26?,30?,31-,32-,33?,34?,35-,36+,38?,39+,40-,41?,42?/m1/s1
SMILES: C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@H]3CC[C@H]4NC(=O)CN5CCOCC5)C)O
InChI: InChI=1S/C25H42N2O3/c1-24-9-7-18(28)15-17(24)3-4-19-20-5-6-22(25(20,2)10-8-21(19)24)26-23(29)16-27-11-13-30-14-12-27/h17-22,28H,3-16H2,1-2H3,(H,26,29)/t17-,18+,19-,20+,21-,22+,24-,25-/m0/s1
SMILES: CC1=CSC(=N1)S(=O)(=O)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N/OC)/C4=CSC(=N4)N)SC2)C(=O)O
InChI: InChI=1S/C18H18N6O7S4/c1-7-3-34-18(20-7)35(29,30)6-8-4-32-15-11(14(26)24(15)12(8)16(27)28)22-13(25)10(23-31-2)9-5-33-17(19)21-9/h3,5,11,15H,4,6H2,1-2H3,(H2,19,21)(H,22,25)(H,27,28)/b23-10+/t11-,15-/m1/s1
SMILES: CC(C)[C@@H]1CCC2([C@H]1C3CC[C@@H]4[C@]5(CC/C(=N\NC6=CC(=C(C=C6)OC)Br)/C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C(=O)O
InChI: InChI=1S/C37H55BrN2O3/c1-22(2)24-13-18-37(32(41)42)20-19-35(6)25(31(24)37)10-12-29-34(5)16-15-30(33(3,4)28(34)14-17-36(29,35)7)40-39-23-9-11-27(43-8)26(38)21-23/h9,11,21-22,24-25,28-29,31,39H,10,12-20H2,1-8H3,(H,41,42)/b40-30+/t24-,25?,28-,29+,31+,34-,35+,36+,37?/m0/s1
SMILES: C1CC[C@H]2[C@H](C1)C(=O)N(C2=O)CCC(=O)NCCC3=CC=C(C=C3)OC(F)F
InChI: InChI=1S/C20H24F2N2O4/c21-20(22)28-14-7-5-13(6-8-14)9-11-23-17(25)10-12-24-18(26)15-3-1-2-4-16(15)19(24)27/h5-8,15-16,20H,1-4,9-12H2,(H,23,25)/t15-,16-/m0/s1
SMILES: CCOC(=O)CCN1C(=O)[C@@H]2CC[C@H]3[C@@H]([C@@H]2C1=O)[C@@H]([C@@H](CC3=NOCC4=CC=CC=C4)O)O
InChI: InChI=1S/C24H30N2O7/c1-2-32-19(28)10-11-26-23(30)16-9-8-15-17(25-33-13-14-6-4-3-5-7-14)12-18(27)22(29)20(15)21(16)24(26)31/h3-7,15-16,18,20-22,27,29H,2,8-13H2,1H3/t15-,16-,18-,20+,21-,22-/m1/s1
SMILES: CC(=C)[C@@H]1CC[C@]2(C1C3CC[C@@H]4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C\C6=CC(=C(C=C6)O)OC)C)C(=O)O
InChI: InChI=1S/C40H56O6/c1-24(2)26-15-20-40(35(43)44)22-21-38(6)27(34(26)40)11-13-31-37(5)18-17-32(36(3,4)30(37)16-19-39(31,38)7)46-33(42)14-10-25-9-12-28(41)29(23-25)45-8/h9-10,12,14,23,26-27,30-32,34,41H,1,11,13,15-22H2,2-8H3,(H,43,44)/b14-10-/t26-,27?,30?,31+,32-,34?,37-,38+,39+,40-/m0/s1
SMILES: CC(CC1=CC=CC=C1)C(C(=C)CC[C@]23[C@@H]([C@H]([C@](O2)([C@@]([C@H](O3)C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)OCCCCCCCCOC4=CC=CC=C4)C(=O)OC(C)(C)C)OCCCCCCCCOC5=CC=CC=C5)OC(C)(C)OC)OC(=O)C
InChI: InChI=1S/C69H102O16/c1-50(56(79-52(3)70)51(2)49-53-37-27-24-28-38-53)43-44-67-57(80-66(13,14)74-15)58(77-47-35-22-17-16-20-33-45-75-54-39-29-25-30-40-54)69(85-67,62(73)84-65(10,11)12)68(61(72)83-64(7,8)9,59(81-67)60(71)82-63(4,5)6)78-48-36-23-19-18-21-34-46-76-55-41-31-26-32-42-55/h24-32,37-42,51,56-59H,1,16-23,33-36,43-49H2,2-15H3/t51?,56?,57-,58-,59-,67-,68-,69-/m1/s1
SMILES: C[C@]12CC[C@H](C[C@H]1C[C@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O)O
InChI: InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13-,14-,15+,17-,18-,19-/m0/s1
SMILES: CC1(COC(=O)[C@@H]1OC(=O)C=CC2=CC=C(C=C2)C(=O)O[C@@H]3CC(=C[C@@H]4[C@H]3OC5(O4)CC6=CC=CC=C6C5)C(=O)NCCC(=O)NCCO)C
InChI: InChI=1S/C37H40N2O11/c1-36(2)21-46-35(45)32(36)48-30(42)12-9-22-7-10-23(11-8-22)34(44)47-27-17-26(33(43)39-14-13-29(41)38-15-16-40)18-28-31(27)50-37(49-28)19-24-5-3-4-6-25(24)20-37/h3-12,18,27-28,31-32,40H,13-17,19-21H2,1-2H3,(H,38,41)(H,39,43)/t27-,28-,31+,32+/m1/s1
SMILES: COC(=O)C1=CC(=CC=C1)NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)NC4=CC=CC(=C4)C(F)(F)F
InChI: InChI=1S/C23H22F3N3O6S/c1-32-20(30)12-4-2-6-14(8-12)27-21(36)29-16-10-33-19-17(11-34-18(16)19)35-22(31)28-15-7-3-5-13(9-15)23(24,25)26/h2-9,16-19H,10-11H2,1H3,(H,28,31)(H2,27,29,36)/t16-,17+,18+,19+/m0/s1
SMILES: CC(C)C[C@@H](C(=O)CN1CCCC2=CC=CC=C2C1)NC(=O)[C@@H]3CCCC[C@@H]3NC(=O)C4=CN=C(C=C4)Cl
InChI: InChI=1S/C30H39ClN4O3/c1-20(2)16-26(27(36)19-35-15-7-10-21-8-3-4-9-23(21)18-35)34-30(38)24-11-5-6-12-25(24)33-29(37)22-13-14-28(31)32-17-22/h3-4,8-9,13-14,17,20,24-26H,5-7,10-12,15-16,18-19H2,1-2H3,(H,33,37)(H,34,38)/t24-,25+,26+/m1/s1
SMILES: CCOP(=S)(OCC)OC[C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O
InChI: InChI=1S/C10H21O8PS/c1-3-15-19(20,16-4-2)17-5-6-7(11)8(12)9(13)10(14)18-6/h6-14H,3-5H2,1-2H3/t6-,7+,8+,9-,10?/m1/s1
SMILES: COC1=CC=C(C=C1)[C@H]2[C@H]3CCCC[C@@]3(CCN2CC4=CC=CC=C4Cl)O
InChI: InChI=1S/C23H28ClNO2/c1-27-19-11-9-17(10-12-19)22-20-7-4-5-13-23(20,26)14-15-25(22)16-18-6-2-3-8-21(18)24/h2-3,6,8-12,20,22,26H,4-5,7,13-16H2,1H3/t20-,22+,23+/m1/s1
SMILES: C1CC[C@@H]2CN(CC[C@@H]2C1)C(=O)COC(=O)C3=CC=CC=C3C(=O)C4=CC=CC=C4
InChI: InChI=1S/C25H27NO4/c27-23(26-15-14-18-8-4-5-11-20(18)16-26)17-30-25(29)22-13-7-6-12-21(22)24(28)19-9-2-1-3-10-19/h1-3,6-7,9-10,12-13,18,20H,4-5,8,11,14-17H2/t18-,20+/m0/s1
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OC(=O)C4=CC=CC=C4
InChI: InChI=1S/C28H30O6/c1-20-24(34-27(29)23-16-10-5-11-17-23)25(31-18-21-12-6-3-7-13-21)26(28(30-2)33-20)32-19-22-14-8-4-9-15-22/h3-17,20,24-26,28H,18-19H2,1-2H3/t20-,24+,25+,26-,28-/m0/s1
SMILES: CCCC(=O)N(CCC1=CC(=CC=C1)F)[C@@H]2CC(=C[C@@H]([C@H]2O)OC3=C(C=C(C=C3I)C=O)OC)C(=O)NCCO
InChI: InChI=1S/C29H34FIN2O7/c1-3-5-26(36)33(10-8-18-6-4-7-21(30)12-18)23-15-20(29(38)32-9-11-34)16-24(27(23)37)40-28-22(31)13-19(17-35)14-25(28)39-2/h4,6-7,12-14,16-17,23-24,27,34,37H,3,5,8-11,15H2,1-2H3,(H,32,38)/t23-,24+,27+/m1/s1
SMILES: CO[C@@H]1[C@H]([C@H]([C@H]2[C@H](O1)COC(O2)C3=CC=CC=C3)F)N=[N+]=[N-]
InChI: InChI=1S/C14H16FN3O4/c1-19-14-11(17-18-16)10(15)12-9(21-14)7-20-13(22-12)8-5-3-2-4-6-8/h2-6,9-14H,7H2,1H3/t9-,10-,11+,12-,13?,14+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2[C@@H]([C@H]2C3=C(C(=C(C(=C3F)F)F)F)F)/C=C/C4=CC=CC=C4
InChI: InChI=1S/C23H16F5NO2S/c1-13-7-10-15(11-8-13)32(30,31)29-16(12-9-14-5-3-2-4-6-14)23(29)17-18(24)20(26)22(28)21(27)19(17)25/h2-12,16,23H,1H3/b12-9+/t16-,23+,29?/m1/s1
SMILES: CC[C@H](C)[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@H](C)[C@@H](C(C)C)O)C)CO)[C@@H](C)O)CC2=CC=CC=C2)C)C3=CC=C(C=C3)OC
InChI: InChI=1S/C43H62N6O12/c1-10-23(4)32-39(55)48-35(28-16-18-29(60-9)19-17-28)42(58)49(8)31(20-27-14-12-11-13-15-27)38(54)46-33(25(6)51)40(56)44-30(21-50)43(59)61-26(7)34(41(57)45-32)47-37(53)24(5)36(52)22(2)3/h11-19,22-26,30-36,50-52H,10,20-21H2,1-9H3,(H,44,56)(H,45,57)(H,46,54)(H,47,53)(H,48,55)/t23-,24+,25+,26+,30-,31-,32+,33+,34-,35-,36+/m0/s1
SMILES: C[C@@H]1[C@@H]2[C@]3(CCCC([C@@H]3CC[C@@]2(OC4=CC(=C(C=C14)O)O)C)(C)C)C
InChI: InChI=1S/C22H32O3/c1-13-14-11-15(23)16(24)12-17(14)25-22(5)10-7-18-20(2,3)8-6-9-21(18,4)19(13)22/h11-13,18-19,23-24H,6-10H2,1-5H3/t13-,18-,19+,21-,22-/m0/s1
SMILES: CCC1=NN(N=N1)[C@H]2C[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C(N=C(N=C43)N5CC[C@@H](C5)N6CCCC6)NCC(C7=CC=C(C=C7)O)C8=CC=C(C=C8)O
InChI: InChI=1S/C35H43N11O4/c1-2-29-40-42-46(41-29)28-17-27(31(49)32(28)50)45-20-37-30-33(38-35(39-34(30)45)44-16-13-23(19-44)43-14-3-4-15-43)36-18-26(21-5-9-24(47)10-6-21)22-7-11-25(48)12-8-22/h5-12,20,23,26-28,31-32,47-50H,2-4,13-19H2,1H3,(H,36,38,39)/t23-,27+,28-,31-,32+/m0/s1
SMILES: C1[C@H]([C@H](C[NH2+][C@@H]1C2=CC=CC=C2)C(=O)[O-])C3=CC=CC=C3
InChI: InChI=1S/C18H19NO2/c20-18(21)16-12-19-17(14-9-5-2-6-10-14)11-15(16)13-7-3-1-4-8-13/h1-10,15-17,19H,11-12H2,(H,20,21)/t15-,16-,17-/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4[C@@]3(CCC(=O)C4)C)CCCC5=CC(=CC(=C5)OCCCCC(=O)N)OCCCCC(=O)N
InChI: InChI=1S/C38H58N2O6/c1-37-16-14-28(41)23-27(37)22-26(36-31-12-13-33(42)38(31,2)17-15-32(36)37)9-7-8-25-20-29(45-18-5-3-10-34(39)43)24-30(21-25)46-19-6-4-11-35(40)44/h20-21,24,26-27,31-33,36,42H,3-19,22-23H2,1-2H3,(H2,39,43)(H2,40,44)/t26-,27?,31+,32+,33+,36+,37+,38+/m1/s1
SMILES: C[C@@]1([C@](O[C@@H](CO1)[C@@](C)(CC(=O)C2=CC=CC=C2)O)(C)OC)OC
InChI: InChI=1S/C18H26O6/c1-16(20,11-14(19)13-9-7-6-8-10-13)15-12-23-17(2,21-4)18(3,22-5)24-15/h6-10,15,20H,11-12H2,1-5H3/t15-,16+,17+,18+/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)SCCC#N)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C17H23NO9S/c1-9(19)23-8-13-14(24-10(2)20)15(25-11(3)21)16(26-12(4)22)17(27-13)28-7-5-6-18/h13-17H,5,7-8H2,1-4H3/t13-,14-,15+,16+,17+/m1/s1
SMILES: C/C(=N/NC(=O)[C@H]1C[C@@]1(C)C2=CC=CC=C2)/C=C/C3=CC=CC=C3
InChI: InChI=1S/C21H22N2O/c1-16(13-14-17-9-5-3-6-10-17)22-23-20(24)19-15-21(19,2)18-11-7-4-8-12-18/h3-14,19H,15H2,1-2H3,(H,23,24)/b14-13+,22-16-/t19-,21+/m1/s1
SMILES: CC(=CCN1C2=C(N=C1N3CC[C@@H]4[C@H]3CCN4)N(C(=O)N(C2=O)CC(=O)C5=CC=CC=C5)C)C
InChI: InChI=1S/C25H30N6O3/c1-16(2)10-13-30-21-22(27-24(30)29-14-11-18-19(29)9-12-26-18)28(3)25(34)31(23(21)33)15-20(32)17-7-5-4-6-8-17/h4-8,10,18-19,26H,9,11-15H2,1-3H3/t18-,19-/m1/s1
SMILES: C[C@H]1C[C@H]1C(=O)OCC(=O)NC2=C(C=CC(=C2)C(=O)OC)C
InChI: InChI=1S/C16H19NO5/c1-9-4-5-11(15(19)21-3)7-13(9)17-14(18)8-22-16(20)12-6-10(12)2/h4-5,7,10,12H,6,8H2,1-3H3,(H,17,18)/t10-,12+/m0/s1