id stringlengths 17 20 | image imagewidth (px) 105 2.68k | sdf stringlengths 529 4.88k | smiles stringlengths 6 135 ⌀ | selfies stringlengths 18 740 ⌀ | inchi stringlengths 33 302 ⌀ |
|---|---|---|---|---|---|
2008088176_677_chem | 2008088176_677_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 17 18 0 0 0
M V30 BEGIN ATOM
M V30 1 O 4.00000 1.37143 0.00000 0
M V30 2 N 3.05714 -1.20000 0.00000 0
M V30 3 N 11.88571 -1.82857 0.00000 0
M V30 4 O 7.08571 -0.48571 0.00000 0
M V30 5 N 8.1428... | CCC(N)C(=O)c1nnc(-c2ccncc2)o1 | [C][C][C][Branch1][C][N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][O][Ring1][O] | InChI=1S/C11H12N4O2/c1-2-8(12)9(16)11-15-14-10(17-11)7-3-5-13-6-4-7/h3-6,8H,2,12H2,1H3 | |
2008088177_7_chem | 2008088177_7_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 21 23 1 0 0
M V30 BEGIN ATOM
M V30 1 C 3.35714 8.21429 0.00000 0
M V30 2 N 4.28571 9.25714 0.00000 0
M V30 3 N 4.24286 7.90000 0.00000 0
M V30 4 C 3.35714 6.88571 0.00000 0
M V30 5 C 2.18571 6.18... | O=C1C=CC(=O)N1Cc1ccc(C2(C(F)(F)F)N=N2)cc1 | [O][=C][C][=C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][S][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=N][Ring1][#Branch1][C][=C][Ring1][=N] | InChI=1S/C13H8F3N3O2/c14-13(15,16)12(17-18-12)9-3-1-8(2-4-9)7-19-10(20)5-6-11(19)21/h1-6H,7H2 | |
2008088245_2_chem | 2008088245_2_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 27 30 0 0 0
M V30 BEGIN ATOM
M V30 1 O 16.41905 0.83810 0.00000 0
M V30 2 O 16.24762 4.92381 0.00000 0
M V30 3 O 8.64762 4.86667 0.00000 0
M V30 4 C 12.41905 0.89524 0.00000 0
M V30 5 N 8.99048 2... | O=C1C=CC(=O)N1c1ccc(Cc2ccc(N3C(=O)C=CC3=O)cc2)cc1 | [O][=C][C][=C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][C][=C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring2] | InChI=1S/C21H14N2O4/c24-18-9-10-19(25)22(18)16-5-1-14(2-6-16)13-15-3-7-17(8-4-15)23-20(26)11-12-21(23)27/h1-12H,13H2 | |
2008088322_9_chem | 2008088322_9_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 16 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.25641 0.43590 0.00000 0
M V30 2 O 1.53846 0.66667 0.00000 0
M V30 3 C 7.07692 1.64103 0.00000 0
M V30 4 C 8.53846 1.87179 0.00000 0
M V30 5 C 5.17949 1.61... | COc1ccc2cc(C(C)=O)ccc2c1 | [C][O][C][=C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][C][Ring1][=Branch2][=C][Ring1][=N] | InChI=1S/C13H12O2/c1-9(14)10-3-4-12-8-13(15-2)6-5-11(12)7-10/h3-8H,1-2H3 | |
2008089871_86_chem | 2008089871_86_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 22 22 0 0 0
M V30 BEGIN ATOM
M V30 1 N 1.14433 -0.17526 0.00000 0
M V30 2 O 5.15464 0.64948 0.00000 0
M V30 3 S 3.82474 1.41237 0.00000 0
M V30 4 S 5.18557 1.43299 0.00000 0
M V30 5 N 4.49485 1.... | CCCCCCCCS(=O)(=O)NS(=O)(=O)c1ccc(N)cc1 | [C][C][C][C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | InChI=1S/C14H24N2O4S2/c1-2-3-4-5-6-7-12-21(17,18)16-22(19,20)14-10-8-13(15)9-11-14/h8-11,16H,2-7,12,15H2,1H3 | |
2008089966_3_chem | 2008089966_3_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 13 12 0 0 0
M V30 BEGIN ATOM
M V30 1 C 8.91525 2.28814 0.00000 0
M V30 2 C 8.89831 1.05085 0.00000 0
M V30 3 C 5.52542 0.40678 0.00000 0
M V30 4 O 6.49153 1.20339 0.00000 0
M V30 5 C 7.79661 0.38... | C=CC(=O)OCC(CC)CCCC | [C][=C][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][C][C][C][C] | InChI=1S/C11H20O2/c1-4-7-8-10(5-2)9-13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3 | |
2008091762_13_chem | 2008091762_13_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 26 30 0 0 0
M V30 BEGIN ATOM
M V30 1 C 6.08989 0.14607 0.00000 0
M V30 2 C 14.22472 0.23596 0.00000 0
M V30 3 N 14.57303 1.06742 0.00000 0
M V30 4 C 13.41573 0.22472 0.00000 0
M V30 5 O 11.57303... | Nc1cccc(-c2nc3cc4nc(-c5cccc(N)c5)oc4cc3o2)c1 | [N][C][=C][C][=C][C][Branch2][Ring1][P][C][=N][C][=C][C][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][O][C][=Ring1][N][C][=C][Ring1][S][O][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2] | InChI=1S/C20H14N4O2/c21-13-5-1-3-11(7-13)19-23-15-9-16-18(10-17(15)25-19)26-20(24-16)12-4-2-6-14(22)8-12/h1-10H,21-22H2 | |
2008094015_15_chem | 2008094015_15_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 26 30 0 0 0
M V30 BEGIN ATOM
M V30 1 C 14.24752 0.30693 0.00000 0
M V30 2 N 14.54455 1.12871 0.00000 0
M V30 3 C 13.47525 0.30693 0.00000 0
M V30 4 O 11.76238 0.35644 0.00000 0
M V30 5 C 6.66337... | Nc1ccc(-c2nc3cc4oc(-c5cccc(N)c5)nc4cc3o2)cc1 | [N][C][=C][C][=C][Branch2][Ring1][P][C][=N][C][=C][C][O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=N][C][=Ring1][N][C][=C][Ring1][S][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] | InChI=1S/C20H14N4O2/c21-13-6-4-11(5-7-13)19-23-15-9-18-16(10-17(15)25-19)24-20(26-18)12-2-1-3-14(22)8-12/h1-10H,21-22H2 | |
2008094741_21_chem | 2008094741_21_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 22 23 0 0 0
M V30 BEGIN ATOM
M V30 1 O 7.15385 -1.15385 0.00000 0
M V30 2 O 7.11538 6.50000 0.00000 0
M V30 3 O 8.80769 1.73077 0.00000 0
M V30 4 O 8.80769 3.65385 0.00000 0
M V30 5 C 10.73077 6... | C=C(C)COC(=O)C1C2C=CC(C2C)C1C(=O)OCC(=C)C | [C][=C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][Branch1][C][Ring1][Branch1][C][C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=C][C] | InChI=1S/C18H24O4/c1-10(2)8-21-17(19)15-13-6-7-14(12(13)5)16(15)18(20)22-9-11(3)4/h6-7,12-16H,1,3,8-9H2,2,4-5H3 | |
2008094741_34_chem | 2008094741_34_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 22 24 0 0 0
M V30 BEGIN ATOM
M V30 1 O 1.80000 1.57143 0.00000 0
M V30 2 O 6.77143 -1.22857 0.00000 0
M V30 3 O 8.00000 2.34286 0.00000 0
M V30 4 O 8.00000 0.94286 0.00000 0
M V30 5 O 6.74286 4.... | C=CCOC(=O)C1C(C(=O)OCC(=C)C)C2C(C)C1C1OC12 | [C][=C][C][O][C][=Branch1][C][=O][C][C][Branch1][N][C][=Branch1][C][=O][O][C][C][=Branch1][C][=C][C][C][C][Branch1][C][C][C][Ring1][=N][C][O][C][Ring1][Ring1][Ring1][#Branch1] | InChI=1S/C17H22O5/c1-5-6-20-16(18)12-10-9(4)11(15-14(10)22-15)13(12)17(19)21-7-8(2)3/h5,9-15H,1-2,6-7H2,3-4H3 | |
2008094770_11_chem | 2008094770_11_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 41 44 2 0 0
M V30 BEGIN ATOM
M V30 1 C 11.34586 2.80451 0.00000 0
M V30 2 N 10.36842 2.37594 0.00000 0
M V30 3 O 10.83459 2.65414 0.00000 0
M V30 4 C 11.76692 2.65414 0.00000 0
M V30 5 C 5.79699... | C=CC(=O)OCCSc1ccc(C(=O)c2ccc3c(c2)c2cc(/C(C)=N/OC(=O)C(F)(F)F)ccc2n3CC)cc1 | [C][=C][C][=Branch1][C][=O][O][C][C][S][C][=C][C][=C][Branch2][Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][Branch2][Ring1][Ring1][/C][Branch1][C][C][=N][/O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][S][N][Ring2][Ring1][Ring2][C][C][C][... | InChI=1S/C30H25F3N2O5S/c1-4-27(36)39-14-15-41-22-10-6-19(7-11-22)28(37)21-9-13-26-24(17-21)23-16-20(8-12-25(23)35(26)5-2)18(3)34-40-29(38)30(31,32)33/h4,6-13,16-17H,1,5,14-15H2,2-3H3/b34-18+ | |
2008094770_4_chem | 2008094770_4_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 39 42 1 0 0
M V30 BEGIN ATOM
M V30 1 O 9.78195 2.45113 0.00000 0
M V30 2 C 10.70677 2.45113 0.00000 0
M V30 3 N 9.31579 2.16541 0.00000 0
M V30 4 C 4.75188 1.49624 0.00000 0
M V30 5 C 4.70677 2.1... | C=CC(=O)OCCSc1ccc(C(=O)c2ccc3c(c2)c2cc(/C(C)=N/OC(C)=O)ccc2n3CC)c(C)c1 | [C][=C][C][=Branch1][C][=O][O][C][C][S][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][Branch1][N][/C][Branch1][C][C][=N][/O][C][Branch1][C][C][=O][=C][C][=C][Ring1][=N][N][Ring1][P][C][C][C][Branch1][C][C][=C][Ring2][Ring1][#C] | InChI=1S/C31H30N2O5S/c1-6-30(35)37-14-15-39-24-10-11-25(19(3)16-24)31(36)23-9-13-29-27(18-23)26-17-22(20(4)32-38-21(5)34)8-12-28(26)33(29)7-2/h6,8-13,16-18H,1,7,14-15H2,2-5H3/b32-20+ | |
2008094771_33_chem | 2008094771_33_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 19 20 0 0 0
M V30 BEGIN ATOM
M V30 1 Cl 6.45763 1.76271 0.00000 0
M V30 2 Cl 9.66102 3.50847 0.00000 0
M V30 3 N 14.42373 1.81356 0.00000 0
M V30 4 O 11.52542 2.37288 0.00000 0
M V30 5 N 14.5423... | O=C(Cl)c1ccc(Cl)c(OCCn2cnnn2)c1Cl | [O][=C][Branch1][C][Cl][C][=C][C][=C][Branch1][C][Cl][C][Branch1][O][O][C][C][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][#C][Cl] | InChI=1S/C10H7Cl3N4O2/c11-7-2-1-6(10(13)18)8(12)9(7)19-4-3-17-5-14-15-16-17/h1-2,5H,3-4H2 | |
2008094795_14_chem | 2008094795_14_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 28 31 0 0 0
M V30 BEGIN ATOM
M V30 1 C 27.02128 8.23404 0.00000 0
M V30 2 O 25.63830 7.93617 0.00000 0
M V30 3 C 25.97872 6.34043 0.00000 0
M V30 4 C 27.04255 5.65957 0.00000 0
M V30 5 N 26.5957... | CC(C)OC1=CC=CN2C1=NC(=O)C2(Cc1ccccc1)Cc1ccccc1 | [C][C][Branch1][C][C][O][C][=C][C][=C][N][C][Ring1][=Branch1][=N][C][=Branch1][C][=O][C][Ring1][=Branch1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C24H24N2O2/c1-18(2)28-21-14-9-15-26-22(21)25-23(27)24(26,16-19-10-5-3-6-11-19)17-20-12-7-4-8-13-20/h3-15,18H,16-17H2,1-2H3 | |
2008094795_25_chem | 2008094795_25_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 26 29 0 0 0
M V30 BEGIN ATOM
M V30 1 Cl 29.92857 8.80952 0.00000 0
M V30 2 C 31.42857 6.30952 0.00000 0
M V30 3 N 31.04762 5.23810 0.00000 0
M V30 4 C 33.50000 5.54762 0.00000 0
M V30 5 C 29.023... | O=C1N=C2C(Cl)=CC(Cl)=CN2C1(Cc1ccccc1)Cc1ccccc1 | [O][=C][N][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][N][Ring1][Branch2][C][Ring1][O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C21H16Cl2N2O/c22-17-11-18(23)19-24-20(26)21(25(19)14-17,12-15-7-3-1-4-8-15)13-16-9-5-2-6-10-16/h1-11,14H,12-13H2 | |
2008094795_85_chem | 2008094795_85_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 18 21 0 0 0
M V30 BEGIN ATOM
M V30 1 N 43.48387 3.64516 0.00000 0
M V30 2 N 45.48387 6.19355 0.00000 0
M V30 3 O 48.45161 4.58065 0.00000 0
M V30 4 C 45.90323 2.41935 0.00000 0
M V30 5 C 47.7419... | O=C1N=C2C3=C(C=CN2C12CCCC2)CCCC3 | [O][=C][N][=C][C][=C][Branch1][#C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][C][C][C][C][Ring1][Branch1][C][C][C][C][Ring1][=C] | InChI=1S/C15H18N2O/c18-14-15(8-3-4-9-15)17-10-7-11-5-1-2-6-12(11)13(17)16-14/h7,10H,1-6,8-9H2 | |
2008094836_61_chem | 2008094836_61_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 44 0 0 0
M V30 BEGIN ATOM
M V30 1 C 10.25397 6.90476 0.00000 0
M V30 2 C 9.61905 6.50794 0.00000 0
M V30 3 C 10.88889 6.53968 0.00000 0
M V30 4 C 10.88889 5.80952 0.00000 0
M V30 5 C 7.98413 ... | C=CC(c1ccccc1)C(c1ccc(OCCN2CCCCC2)cc1)c1ccc(OCCN2CCCCC2)cc1 | [C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][C][=C][Branch1][N][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C] | InChI=1S/C36H46N2O2/c1-2-35(30-12-6-3-7-13-30)36(31-14-18-33(19-15-31)39-28-26-37-22-8-4-9-23-37)32-16-20-34(21-17-32)40-29-27-38-24-10-5-11-25-38/h2-3,6-7,12-21,35-36H,1,4-5,8-11,22-29H2 | |
2008094836_62_chem | 2008094836_62_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 44 0 0 0
M V30 BEGIN ATOM
M V30 1 C 7.04615 3.81538 0.00000 0
M V30 2 C 6.46154 0.58462 0.00000 0
M V30 3 C 6.46154 1.30769 0.00000 0
M V30 4 C 7.69231 0.56923 0.00000 0
M V30 5 C 7.69231 1.3... | C=CC(c1ccccc1)C(c1ccc(OCCN2CCOCC2)cc1)c1ccc(OCCN2CCOCC2)cc1 | [C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][C][=C][Branch1][N][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C] | InChI=1S/C34H42N2O4/c1-2-33(28-6-4-3-5-7-28)34(29-8-12-31(13-9-29)39-26-20-35-16-22-37-23-17-35)30-10-14-32(15-11-30)40-27-21-36-18-24-38-25-19-36/h2-15,33-34H,1,16-27H2 | |
2008094847_337_chem | 2008094847_337_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 22 24 0 0 0
M V30 BEGIN ATOM
M V30 1 O 4.63158 2.57895 0.00000 0
M V30 2 F 1.02632 -0.44737 0.00000 0
M V30 3 S 9.36842 0.05263 0.00000 0
M V30 4 N 5.60526 1.05263 0.00000 0
M V30 5 N 5.60526 3... | Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(F)cc1 | [N][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | InChI=1S/C17H13FN2OS/c18-13-6-3-11(4-7-13)17(21)20-15-10-12(5-8-14(15)19)16-2-1-9-22-16/h1-10H,19H2,(H,20,21) | |
2008094847_388_chem | 2008094847_388_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 28 31 1 0 0
M V30 BEGIN ATOM
M V30 1 O 5.85714 1.77551 0.00000 0
M V30 2 N 6.61224 0.59184 0.00000 0
M V30 3 N 6.61224 2.18367 0.00000 0
M V30 4 S 9.55102 -0.20408 0.00000 0
M V30 5 O 0.89796 0... | Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN2CCOCC2)cc1 | [N][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N] | InChI=1S/C22H23N3O2S/c23-19-8-7-18(21-2-1-13-28-21)14-20(19)24-22(26)17-5-3-16(4-6-17)15-25-9-11-27-12-10-25/h1-8,13-14H,9-12,15,23H2,(H,24,26) | |
2008094933_9_chem | 2008094933_9_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 17 0 0 0
M V30 BEGIN ATOM
M V30 1 O 15.17391 5.97826 0.00000 0
M V30 2 O 15.60870 1.36957 0.00000 0
M V30 3 P 15.26087 3.58696 0.00000 0
M V30 4 C 12.19565 9.13043 0.00000 0
M V30 5 C 10.54348... | O=[PH]1Oc2ccccc2-c2ccccc21 | [O][=PH1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C] | InChI=1S/C12H9O2P/c13-15-12-8-4-2-6-10(12)9-5-1-3-7-11(9)14-15/h1-8,15H | |
2008095000_18_chem | 2008095000_18_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 16 18 0 0 0
M V30 BEGIN ATOM
M V30 1 C 20.18919 1.97297 0.00000 0
M V30 2 C 20.18919 -0.02703 0.00000 0
M V30 3 C 18.16216 2.59459 0.00000 0
M V30 4 C 21.91892 3.02703 0.00000 0
M V30 5 C 23.594... | O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12 | [O][=C][O][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][=C][Ring1][#C][Ring1][O] | InChI=1S/C10H2O6/c11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7/h1-2H | |
2008095087_86_chem | 2008095087_86_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 6 5 0 0 0
M V30 BEGIN ATOM
M V30 1 C 6.28571 3.35714 0.00000 0
M V30 2 O 11.64286 3.85714 0.00000 0
M V30 3 C 9.14286 1.71429 0.00000 0
M V30 4 O 8.71429 -1.14286 0.00000 0
M V30 5 C 6.21429 6.7... | C=C(C)C(=O)O | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O] | InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6) | |
2008096968_55_chem | 2008096968_55_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 52 58 2 0 0
M V30 BEGIN ATOM
M V30 1 C 9.59740 2.76623 0.00000 0
M V30 2 O 0.57143 2.76623 0.00000 0
M V30 3 C 0.35065 2.76623 0.00000 0
M V30 4 C 6.50649 1.22078 0.00000 0
M V30 5 C 5.84416 1.2... | COc1ccc(N(c2ccccc2)c2ccc(/C=C\c3ccc(/C=C\c4ccc(N(c5ccccc5)c5ccc(OC)cc5)cc4)cc3)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][=Branch1][O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Branch1][Ring2][/C][=C][\C][=C][C][=C][Branch2][Ring2][=Branch1][/C][=C][\C][=C][C][=C][Branch2][Ring1][Branch2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1... | InChI=1S/C48H40N2O2/c1-51-47-33-29-45(30-34-47)49(41-9-5-3-6-10-41)43-25-21-39(22-26-43)19-17-37-13-15-38(16-14-37)18-20-40-23-27-44(28-24-40)50(42-11-7-4-8-12-42)46-31-35-48(52-2)36-32-46/h3-36H,1-2H3/b19-17-,20-18- | |
2008098665_57_chem | 2008098665_57_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 54 63 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.59459 10.18919 0.00000 0
M V30 2 C 3.86486 10.05405 0.00000 0
M V30 3 C 4.94595 8.94595 0.00000 0
M V30 4 C 4.16216 8.70270 0.00000 0
M V30 5 C 3.91892 8... | c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccccc5)cc4)c4c(-c5ccccc5)c5ccccc5c(-c5ccccc5)c34)cc2)cc1 | [C][=C][C][=C][Branch2][#Branch1][C][C][=C][C][=C][Branch2][=Branch1][=Branch1][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C]... | InChI=1S/C54H36/c1-5-17-37(18-6-1)39-29-33-43(34-30-39)51-47-27-15-16-28-48(47)52(44-35-31-40(32-36-44)38-19-7-2-8-20-38)54-50(42-23-11-4-12-24-42)46-26-14-13-25-45(46)49(53(51)54)41-21-9-3-10-22-41/h1-36H | |
2008101010_34_chem | 2008101010_34_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 22 24 0 0 0
M V30 BEGIN ATOM
M V30 1 O 20.31111 7.40000 0.00000 0
M V30 2 O 13.40000 8.77778 0.00000 0
M V30 3 F 18.06667 -0.71111 0.00000 0
M V30 4 O 18.00000 7.42222 0.00000 0
M V30 5 O 12.288... | Cc1cc2c(-c3ccc(F)cc3)cc(=O)oc2cc1C(=O)O | [C][C][=C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=Branch1][C][=O][O][C][=Ring1][=C][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O] | InChI=1S/C17H11FO4/c1-9-6-14-13(10-2-4-11(18)5-3-10)8-16(19)22-15(14)7-12(9)17(20)21/h2-8H,1H3,(H,20,21) | |
2008101015_238_chem | 2008101015_238_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 33 36 0 0 0
M V30 BEGIN ATOM
M V30 1 N 0.92105 0.91228 0.00000 0
M V30 2 N 2.13158 1.19298 0.00000 0
M V30 3 O 2.12281 2.78947 0.00000 0
M V30 4 O 6.11404 3.62281 0.00000 0
M V30 5 N 6.80702 2.... | COc1cc(/C=C2\CCCN(Cc3ccc(C(C)(C)C)cc3)C2=O)ccc1-n1cnc(C)c1 | [C][O][C][=C][C][Branch2][Ring1][P][/C][=C][\C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][Ring1][P][=O][=C][C][=C][Ring2][Ring1][=Branch2][N][C][=N][C][Branch1][C][C][=C][Ring1][=Branch1] | InChI=1S/C28H33N3O2/c1-20-17-31(19-29-20)25-13-10-22(16-26(25)33-5)15-23-7-6-14-30(27(23)32)18-21-8-11-24(12-9-21)28(2,3)4/h8-13,15-17,19H,6-7,14,18H2,1-5H3/b23-15+ | |
2008101015_248_chem | 2008101015_248_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 28 31 0 0 0
M V30 BEGIN ATOM
M V30 1 O 1.78652 1.97753 0.00000 0
M V30 2 N 7.92135 1.95506 0.00000 0
M V30 3 N 2.62921 0.64045 0.00000 0
M V30 4 N 1.23596 0.34831 0.00000 0
M V30 5 O 7.10112 3.... | CC(O)c1cc(/C=C/C(=O)NC2CCc3ccccc32)ccc1-n1ccnc1 | [C][C][Branch1][C][O][C][=C][C][Branch2][Ring1][Branch1][/C][=C][/C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][Ring2][N][C][=C][N][=C][Ring1][Branch1] | InChI=1S/C23H23N3O2/c1-16(27)20-14-17(6-10-22(20)26-13-12-24-15-26)7-11-23(28)25-21-9-8-18-4-2-3-5-19(18)21/h2-7,10-16,21,27H,8-9H2,1H3,(H,25,28)/b11-7+ | |
2008101015_375_chem | 2008101015_375_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 39 44 0 0 0
M V30 BEGIN ATOM
M V30 1 O 5.04615 2.63077 0.00000 0
M V30 2 O 10.61538 0.04615 0.00000 0
M V30 3 O 1.72308 1.96923 0.00000 0
M V30 4 N 5.61538 1.64615 0.00000 0
M V30 5 N 9.52308 0... | COc1cc(/C=C2\CCCN(Cc3ccc4cc(N5CCOCC5)ccc4c3)C2=O)ccc1-n1cnc(C)c1 | [C][O][C][=C][C][Branch2][Ring2][Branch2][/C][=C][\C][C][C][N][Branch2][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][Ring1][N][=C][Ring1][S][C][Ring2][Ring1][#Branch1][=O][=C][C][=C][Ring2][Ring1][#C][N][C][=N][C][Branch1][C][C][=C][Ring1][=Branch1] | InChI=1S/C32H34N4O3/c1-23-20-36(22-33-23)30-10-6-24(18-31(30)38-2)16-28-4-3-11-35(32(28)37)21-25-5-7-27-19-29(9-8-26(27)17-25)34-12-14-39-15-13-34/h5-10,16-20,22H,3-4,11-15,21H2,1-2H3/b28-16+ | |
2008101015_439_chem | 2008101015_439_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 34 37 0 0 0
M V30 BEGIN ATOM
M V30 1 N 0.66176 0.89706 0.00000 0
M V30 2 F 10.48529 1.14706 0.00000 0
M V30 3 F 10.48529 2.80882 0.00000 0
M V30 4 O 6.83824 4.05882 0.00000 0
M V30 5 O 1.89706 ... | COc1cc(/C=C2\CCCN(C(CO)c3cc(F)c(F)c(F)c3)C2=O)ccc1-n1cnc(C)c1 | [C][O][C][=C][C][Branch2][Ring2][Branch1][/C][=C][\C][C][C][N][Branch2][Ring1][#Branch1][C][Branch1][Ring1][C][O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][C][Ring2][Ring1][C][=O][=C][C][=C][Ring2][Ring1][#Branch2][N][C][=N][C][Branch1][C][C][=C][Ring1][=Branch1] | InChI=1S/C25H24F3N3O3/c1-15-12-30(14-29-15)21-6-5-16(9-23(21)34-2)8-17-4-3-7-31(25(17)33)22(13-32)18-10-19(26)24(28)20(27)11-18/h5-6,8-12,14,22,32H,3-4,7,13H2,1-2H3/b17-8+ | |
2008101015_67_chem | 2008101015_67_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 29 33 0 0 0
M V30 BEGIN ATOM
M V30 1 N 2.83516 0.25275 0.00000 0
M V30 2 N 8.12088 1.59341 0.00000 0
M V30 3 N 1.46154 -0.04396 0.00000 0
M V30 4 O 7.34066 2.91209 0.00000 0
M V30 5 C 5.25275 1.... | O=C(/C=C/c1ccc(-n2ccnc2)cc1)NC1c2ccccc2-c2ccccc21 | [O][=C][Branch2][Ring1][Ring2][/C][=C][/C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] | InChI=1S/C25H19N3O/c29-24(14-11-18-9-12-19(13-10-18)28-16-15-26-17-28)27-25-22-7-3-1-5-20(22)21-6-2-4-8-23(21)25/h1-17,25H,(H,27,29)/b14-11+ | |
2008101187_15_chem | 2008101187_15_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 52 58 0 0 0
M V30 BEGIN ATOM
M V30 1 C 9.56923 3.60000 0.00000 0
M V30 2 C 8.80000 3.15385 0.00000 0
M V30 3 C 7.61538 2.93846 0.00000 0
M V30 4 O 7.90769 3.23077 0.00000 0
M V30 5 C 8.44615 2.9... | O=C(Oc1ccc(OC(=O)c2ccc3c(c2)C(=O)OC3=O)cc1)c1ccc(C(=O)Oc2ccc(OC(=O)c3ccc4c(c3)C(=O)OC4=O)cc2)cc1 | [O][=C][Branch2][Ring2][=Branch1][O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][Ring2][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring... | InChI=1S/C38H18O14/c39-31(47-23-7-11-25(12-8-23)49-33(41)21-5-15-27-29(17-21)37(45)51-35(27)43)19-1-2-20(4-3-19)32(40)48-24-9-13-26(14-10-24)50-34(42)22-6-16-28-30(18-22)38(46)52-36(28)44/h1-18H | |
2008105283_3_chem | 2008105283_3_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 11 10 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.75352 0.97183 0.00000 0
M V30 2 C 6.95775 0.97183 0.00000 0
M V30 3 C 10.14085 0.97887 0.00000 0
M V30 4 O 5.35915 -1.66901 0.00000 0
M V30 5 C 8.54225 -0... | CCC(O)CC(O)CC(C)O | [C][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][Branch1][C][C][O] | InChI=1S/C8H18O3/c1-3-7(10)5-8(11)4-6(2)9/h6-11H,3-5H2,1-2H3 | |
2008106016_106_chem | 2008106016_106_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 8 8 0 0 0
M V30 BEGIN ATOM
M V30 1 C 7.36364 -2.18182 0.00000 0
M V30 2 C 4.87879 -2.18182 0.00000 0
M V30 3 C 8.60606 0.00000 0.00000 0
M V30 4 C 3.57576 0.03030 0.00000 0
M V30 5 C 4.87879 2.... | Cc1ccc(C)cc1 | [C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3 | |
2008106016_122_chem | 2008106016_122_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 16 0 0 0
M V30 BEGIN ATOM
M V30 1 O 5.38000 -0.94000 0.00000 0
M V30 2 O 5.38000 4.90000 0.00000 0
M V30 3 N 5.94000 1.98000 0.00000 0
M V30 4 C 2.06000 3.50000 0.00000 0
M V30 5 C 3.50000 2... | C=CCN1C(=O)C2CC=CC(C)C2C1=O | [C][=C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][C][C][C][Ring1][#Branch1][C][Ring1][O][=O] | InChI=1S/C12H15NO2/c1-3-7-13-11(14)9-6-4-5-8(2)10(9)12(13)15/h3-5,8-10H,1,6-7H2,2H3 | |
2008106016_131_chem | 2008106016_131_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 6 5 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.62857 -1.34286 0.00000 0
M V30 2 C 6.68571 -0.20000 0.00000 0
M V30 3 C 2.51429 -0.20000 0.00000 0
M V30 4 C 8.74286 -1.34286 0.00000 0
M V30 5 C 0.68571 ... | CCCCCC | [C][C][C][C][C][C] | InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3 | |
2008106016_158_chem | 2008106016_158_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 16 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.35000 1.42500 0.00000 0
M V30 2 C 6.15000 0.40000 0.00000 0
M V30 3 C 7.90000 5.45000 0.00000 0
M V30 4 O 4.05000 5.62500 0.00000 0
M V30 5 N 6.70000 3.... | C=CCN1C(=O)CC2(CC=CCC2)C1=O | [C][=C][C][N][C][=Branch1][C][=O][C][C][Branch1][Branch2][C][C][=C][C][C][Ring1][=Branch1][C][Ring1][O][=O] | InChI=1S/C12H15NO2/c1-2-8-13-10(14)9-12(11(13)15)6-4-3-5-7-12/h2-4H,1,5-9H2 | |
2008106016_165_chem | 2008106016_165_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 16 19 0 0 0
M V30 BEGIN ATOM
M V30 1 O 9.34146 1.90244 0.00000 0
M V30 2 N 6.51220 3.75610 0.00000 0
M V30 3 O 3.92683 5.51220 0.00000 0
M V30 4 C 4.21951 1.39024 0.00000 0
M V30 5 C 2.41463 2.... | C=CCN1C(=O)CC2(CC3C4=CC2C43)C1=O | [C][=C][C][N][C][=Branch1][C][=O][C][C][Branch1][=N][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Ring2][Ring1][Branch1][C][Ring1][N][=O] | InChI=1S/C13H13NO2/c1-2-3-14-10(15)6-13(12(14)16)5-8-7-4-9(13)11(7)8/h2,4,8-9,11H,1,3,5-6H2 | |
2008106016_33_chem | 2008106016_33_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 8 8 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.45455 0.09091 0.00000 0
M V30 2 C 8.54545 0.09091 0.00000 0
M V30 3 C 4.78788 -2.09091 0.00000 0
M V30 4 C 7.27273 -2.09091 0.00000 0
M V30 5 C 4.75758 2.2... | CC1CCC(C)CC1 | [C][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | InChI=1S/C8H16/c1-7-3-5-8(2)6-4-7/h7-8H,3-6H2,1-2H3 | |
2008106016_62_chem | 2008106016_62_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 8 8 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.50000 2.10714 0.00000 0
M V30 2 C 6.00000 3.57143 0.00000 0
M V30 3 C 8.64286 2.03571 0.00000 0
M V30 4 C 8.64286 -0.85714 0.00000 0
M V30 5 C 6.07143 -2.3... | Cc1cccc(C)c1 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3 | |
2008106016_89_chem | 2008106016_89_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 18 18 0 0 0
M V30 BEGIN ATOM
M V30 1 O 6.28000 3.10000 0.00000 0
M V30 2 O 6.28000 1.42000 0.00000 0
M V30 3 O 4.82000 -1.06000 0.00000 0
M V30 4 C 3.56000 2.96000 0.00000 0
M V30 5 C 2.06000 3.... | C=CCOC(=O)C1CC=CCC1C(=O)OCC=C | [C][=C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C] | InChI=1S/C14H18O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h3-6,11-12H,1-2,7-10H2 | |
2008106055_44_chem | 2008106055_44_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 39 44 0 0 0
M V30 BEGIN ATOM
M V30 1 C 14.16071 7.39286 0.00000 0
M V30 2 C 15.08929 7.39286 0.00000 0
M V30 3 C 9.57143 5.83929 0.00000 0
M V30 4 C 11.41071 5.87500 0.00000 0
M V30 5 C 14.16071... | C(=C/c1cccc(N(c2cccc(-c3ccccc3)c2)c2cccc(-c3ccccc3)c2)c1)\c1ccccc1 | [C][=Branch2][Branch1][=Branch1][=C][/C][=C][C][=C][C][Branch2][Ring2][=Branch2][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][=C][Ring2][Ring1][#C][\C][=C][C][=C][... | InChI=1S/C38H29N/c1-4-13-30(14-5-1)25-26-31-15-10-22-36(27-31)39(37-23-11-20-34(28-37)32-16-6-2-7-17-32)38-24-12-21-35(29-38)33-18-8-3-9-19-33/h1-29H/b26-25+ | |
2008106070_19_chem | 2008106070_19_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 14 15 0 0 0
M V30 BEGIN ATOM
M V30 1 O 15.64286 5.85714 0.00000 0
M V30 2 O 12.28571 9.82143 0.00000 0
M V30 3 N 12.28571 5.89286 0.00000 0
M V30 4 C 10.85714 6.60714 0.00000 0
M V30 5 C 10.8571... | O=C1COCCN1Cc1ccccc1 | [O][=C][C][O][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C11H13NO2/c13-11-9-14-7-6-12(11)8-10-4-2-1-3-5-10/h1-5H,6-9H2 | |
2008106226_6_chem | 2008106226_6_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 14 15 0 0 0
M V30 BEGIN ATOM
M V30 1 C 7.70370 2.25926 0.00000 0
M V30 2 C 7.70370 3.77778 0.00000 0
M V30 3 C 10.29630 3.81481 0.00000 0
M V30 4 C 10.25926 2.29630 0.00000 0
M V30 5 C 8.96296 1.... | O=C(O)C1CCC2C(=O)OC(=O)C2C1 | [O][=C][Branch1][C][O][C][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][Ring1][#Branch1][C][Ring1][O] | InChI=1S/C9H10O5/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h4-6H,1-3H2,(H,10,11) | |
2008106268_17_chem | 2008106268_17_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 39 41 1 0 0
M V30 BEGIN ATOM
M V30 1 C 12.70588 4.67647 0.00000 0
M V30 2 C 13.49020 4.67647 0.00000 0
M V30 3 C 12.37255 4.01961 0.00000 0
M V30 4 C 7.69608 4.01961 0.00000 0
M V30 5 C 13.88235... | CCOC(=O)c1cnc(/N=N\c2cc3c(cc2NS(=O)(=O)C(F)(F)F)N(CC(C)C)CCC3)nc1C(F)(F)F | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring2][=N][/N][=N][\C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][C][Ring2][Ring1][Ring2][N][=C][Ring2][Ring1][=C][C][Bran... | InChI=1S/C22H24F6N6O4S/c1-4-38-19(35)14-10-29-20(30-18(14)21(23,24)25)32-31-15-8-13-6-5-7-34(11-12(2)3)17(13)9-16(15)33-39(36,37)22(26,27)28/h8-10,12,33H,4-7,11H2,1-3H3/b32-31- | |
2008107683_7_chem | 2008107683_7_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 44 49 1 0 0
M V30 BEGIN ATOM
M V30 1 O 0.10353 9.99553 0.00000 0
M V30 2 C 0.11325 9.99028 0.00000 0
M V30 3 O 0.11269 9.97956 0.00000 0
M V30 4 C 0.01229 9.94103 0.00000 0
M V30 5 O 0.03049 9.94... | CCn1c2ccc(C(=O)C(=NOC(C)=O)C(=O)c3cccc4ccccc34)cc2c2cc(C(=O)c3ccccc3C)ccc21 | [C][C][N][C][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][C][=Branch1][Branch2][=N][O][C][Branch1][C][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][C][=C][C][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C... | InChI=1S/C37H28N2O5/c1-4-39-32-18-16-25(35(41)27-13-7-5-10-22(27)2)20-30(32)31-21-26(17-19-33(31)39)36(42)34(38-44-23(3)40)37(43)29-15-9-12-24-11-6-8-14-28(24)29/h5-21H,4H2,1-3H3 | |
2008110966_12_chem | 2008110966_12_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 24 26 1 0 0
M V30 BEGIN ATOM
M V30 1 C 0.28205 2.23077 0.00000 0
M V30 2 C 0.07692 1.20513 0.00000 0
M V30 3 C 8.12821 2.56410 0.00000 0
M V30 4 C 8.15385 3.58974 0.00000 0
M V30 5 O 3.35897 0.3... | CC(C)(C)OC(=O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][Ring1][=N] | InChI=1S/C20H20O4/c1-20(2,3)24-18(21)11-13-8-9-17-16(10-13)19(22)15-7-5-4-6-14(15)12-23-17/h4-10H,11-12H2,1-3H3 | |
2008111105_10_chem | 2008111105_10_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 29 32 0 0 0
M V30 BEGIN ATOM
M V30 1 O 2.51042 0.97917 0.00000 0
M V30 2 C 1.83333 0.97917 0.00000 0
M V30 3 C 5.35417 0.95833 0.00000 0
M V30 4 C 8.27083 1.80208 0.00000 0
M V30 5 C 8.11458 0.9... | CC(CC(=O)OCC1CCC2OC2C1)CC(C)(C)COC(=O)C1CCC2OC2C1 | [C][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][O][C][C][C][C][C][O][C][Ring1][Ring1][C][Ring1][#Branch1][C][C][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][O][C][Ring1][Ring1][C][Ring1][#Branch1] | InChI=1S/C23H36O6/c1-14(8-21(24)26-12-15-4-6-17-19(9-15)28-17)11-23(2,3)13-27-22(25)16-5-7-18-20(10-16)29-18/h14-20H,4-13H2,1-3H3 | |
2008111122_32_chem | 2008111122_32_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 7 7 0 0 0
M V30 BEGIN ATOM
M V30 1 N 13.21918 6.71233 0.00000 0
M V30 2 N 16.53425 1.89041 0.00000 0
M V30 3 S 8.97260 3.73973 0.00000 0
M V30 4 N 13.21918 0.73973 0.00000 0
M V30 5 N 18.08219 6... | Nc1n[nH]c(S)n1 | [N][C][=N][NH1][C][Branch1][C][S][=N][Ring1][=Branch1] | InChI=1S/C2H4N4S/c3-1-4-2(7)6-5-1/h(H4,3,4,5,6,7) | |
2008112630_13_chem | 2008112630_13_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 16 18 0 0 0
M V30 BEGIN ATOM
M V30 1 O 6.65517 9.03448 0.00000 0
M V30 2 O 10.34483 6.86207 0.00000 0
M V30 3 C 7.17241 0.06897 0.00000 0
M V30 4 C 7.13793 2.10345 0.00000 0
M V30 5 C 1.62069 5.... | O=C1C(=O)c2ccccc2-c2ccccc21 | [O][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C] | InChI=1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H | |
2008112976_11_chem | 2008112976_11_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 34 40 0 0 0
M V30 BEGIN ATOM
M V30 1 C 5.10092 0.92661 0.00000 0
M V30 2 C 6.04587 0.92661 0.00000 0
M V30 3 C 7.39450 0.04587 0.00000 0
M V30 4 C 7.83486 -0.84404 0.00000 0
M V30 5 C 1.98165 0.... | c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)ccc2c1 | [C][=C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][=Branch1][C][=C][C][Ring2][Ring1][=C][=C][Ring2][Ring2][C] | InChI=1S/C34H22/c1-3-11-25-21-27(19-17-23(25)9-1)33-29-13-5-7-15-31(29)34(32-16-8-6-14-30(32)33)28-20-18-24-10-2-4-12-26(24)22-28/h1-22H | |
2008115090_2_chem | 2008115090_2_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 8 7 0 0 0
M V30 BEGIN ATOM
M V30 1 S 9.45238 1.35714 0.00000 0
M V30 2 S 11.42857 1.35714 0.00000 0
M V30 3 O 13.38095 1.33333 0.00000 0
M V30 4 O 11.40476 3.38095 0.00000 0
M V30 5 O 11.38095 -0... | C=CCSS(=O)(=O)O | [C][=C][C][S][S][=Branch1][C][=O][=Branch1][C][=O][O] | InChI=1S/C3H6O3S2/c1-2-3-7-8(4,5)6/h2H,1,3H2,(H,4,5,6) | |
2008115159_4_chem | 2008115159_4_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 14 15 0 0 0
M V30 BEGIN ATOM
M V30 1 O 3.37500 -0.15625 0.00000 0
M V30 2 O 9.59375 0.15625 0.00000 0
M V30 3 O 9.59375 2.93750 0.00000 0
M V30 4 C 1.84375 0.68750 0.00000 0
M V30 5 C 3.21875 3.3... | COc1cc2c(c(OC)c1C)OCO2 | [C][O][C][=C][C][=C][Branch1][#Branch2][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][O][C][O][Ring1][#Branch2] | InChI=1S/C10H12O4/c1-6-7(11-2)4-8-10(9(6)12-3)14-5-13-8/h4H,5H2,1-3H3 | |
2008115159_5_chem | 2008115159_5_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 14 15 0 0 0
M V30 BEGIN ATOM
M V30 1 C 6.31250 0.09375 0.00000 0
M V30 2 O 3.31250 1.28125 0.00000 0
M V30 3 O 9.50000 1.59375 0.00000 0
M V30 4 O 9.50000 4.34375 0.00000 0
M V30 5 C 1.78125 2.12... | COc1cc(OC)c2c(c1C)OCO2 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][C][O][C][O][Ring1][#Branch1] | InChI=1S/C10H12O4/c1-6-7(11-2)4-8(12-3)10-9(6)13-5-14-10/h4H,5H2,1-3H3 | |
2008115166_103_chem | 2008115166_103_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 31 33 0 0 0
M V30 BEGIN ATOM
M V30 1 O 8.28947 3.78947 0.00000 0
M V30 2 O 6.18421 3.78947 0.00000 0
M V30 3 O 10.92105 8.02632 0.00000 0
M V30 4 F 7.21053 -0.50000 0.00000 0
M V30 5 S 7.28947 ... | CONC(=O)c1cc(C)c(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(F)cc2)cn1 | [C][O][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][C][C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][#Branch2] | InChI=1S/C21H17F3N2O4S/c1-12-9-19(21(27)26-30-2)25-11-17(12)20(16-10-14(23)5-8-18(16)24)31(28,29)15-6-3-13(22)4-7-15/h3-11,20H,1-2H3,(H,26,27) | |
2008115166_145_chem | 2008115166_145_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 35 37 1 0 0
M V30 BEGIN ATOM
M V30 1 C 9.50000 0.14815 0.00000 0
M V30 2 O 11.94444 4.42593 0.00000 0
M V30 3 F 6.20370 5.00000 0.00000 0
M V30 4 N 10.35185 4.44444 0.00000 0
M V30 5 F 2.90741 ... | Cc1cc(C(=O)NCO)ncc1C(c1c(F)ccc(F)c1F)S(=O)(=O)c1ccc(C(F)(F)F)nc1 | [C][C][=C][C][Branch1][Branch2][C][=Branch1][C][=O][N][C][O][=N][C][=C][Ring1][O][C][Branch1][S][C][=C][Branch1][C][F][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][F][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2] | InChI=1S/C21H15F6N3O4S/c1-10-6-15(20(32)30-9-31)28-8-12(10)19(17-13(22)3-4-14(23)18(17)24)35(33,34)11-2-5-16(29-7-11)21(25,26)27/h2-8,19,31H,9H2,1H3,(H,30,32) | |
2008115166_155_chem | 2008115166_155_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 36 38 1 0 0
M V30 BEGIN ATOM
M V30 1 O 9.96296 5.74074 0.00000 0
M V30 2 C 10.88889 0.44444 0.00000 0
M V30 3 O 10.09259 -0.07407 0.00000 0
M V30 4 O 6.55556 0.85185 0.00000 0
M V30 5 S 6.81481... | Cc1cc(C(=O)NCO)ncc1C(c1c(F)ccc(F)c1F)S(=O)(=O)c1ccc(OC(F)(F)F)cc1 | [C][C][=C][C][Branch1][Branch2][C][=Branch1][C][=O][N][C][O][=N][C][=C][Ring1][O][C][Branch1][S][C][=C][Branch1][C][F][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][F][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | InChI=1S/C22H16F6N2O5S/c1-11-8-17(21(32)30-10-31)29-9-14(11)20(18-15(23)6-7-16(24)19(18)25)36(33,34)13-4-2-12(3-5-13)35-22(26,27)28/h2-9,20,31H,10H2,1H3,(H,30,32) | |
2008115166_68_chem | 2008115166_68_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 34 36 0 0 0
M V30 BEGIN ATOM
M V30 1 N 8.45000 3.76667 0.00000 0
M V30 2 O 10.76667 4.18333 0.00000 0
M V30 3 F 7.73333 1.55000 0.00000 0
M V30 4 F 1.75000 2.50000 0.00000 0
M V30 5 O 7.68333 -0... | COc1ccc(S(=O)(=O)C(c2cnc(C(=O)NCCO)cc2C)c2cc(F)ccc2F)cc1F | [C][O][C][=C][C][=C][Branch2][Ring2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][=C][N][=C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][C][=C][Ring1][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][#C][F] | InChI=1S/C23H21F3N2O5S/c1-13-9-20(23(30)27-7-8-29)28-12-17(13)22(16-10-14(24)3-5-18(16)25)34(31,32)15-4-6-21(33-2)19(26)11-15/h3-6,9-12,22,29H,7-8H2,1-2H3,(H,27,30) | |
2008115269_6_chem | 2008115269_6_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 17 16 1 0 0
M V30 BEGIN ATOM
M V30 1 O 8.63415 -0.53659 0.00000 0
M V30 2 C 7.36585 -0.53659 0.00000 0
M V30 3 O 9.90244 -0.53659 0.00000 0
M V30 4 C 7.30488 0.57317 0.00000 0
M V30 5 C 12.29268 ... | CCCCCCC(C)(C)C(=O)OOC(C)(C)C | [C][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][O][C][Branch1][C][C][Branch1][C][C][C] | InChI=1S/C14H28O3/c1-7-8-9-10-11-14(5,6)12(15)16-17-13(2,3)4/h7-11H2,1-6H3 | |
2008115389_28_chem | 2008115389_28_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 20 23 1 0 0
M V30 BEGIN ATOM
M V30 1 C 11.22727 6.65152 0.00000 0
M V30 2 O 10.18182 5.36364 0.00000 0
M V30 3 C 1.51515 6.57576 0.00000 0
M V30 4 C 3.16667 6.57576 0.00000 0
M V30 5 C 9.60606 6... | c1cc(N(CC2CO2)CC2CO2)ccc1OCC1CO1 | [C][=C][C][Branch1][S][N][Branch1][#Branch1][C][C][C][O][Ring1][Ring1][C][C][C][O][Ring1][Ring1][=C][C][=C][Ring1][#C][O][C][C][C][O][Ring1][Ring1] | InChI=1S/C15H19NO4/c1-3-12(17-9-15-10-20-15)4-2-11(1)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2 | |
2008116677_14_chem | 2008116677_14_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 69 75 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.42857 6.80000 0.00000 0
M V30 2 O 4.25714 7.85714 0.00000 0
M V30 3 C 7.34286 6.88571 0.00000 0
M V30 4 O 7.14286 7.94286 0.00000 0
M V30 5 C 3.68571 6.4... | Cc1cc(C(c2cc(C(c3cc(C)c(O)c(C)c3C)c3cc(C)c(O)c(C)c3C)cc(C(c3cc(C)c(O)c(C)c3C)c3cc(C)c(O)c(C)c3C)c2)c2cc(C)c(O)c(C)c2C)c(C)c(C)c1O | [C][C][=C][C][Branch2][=Branch2][=Branch1][C][Branch2][#Branch1][S][C][=C][C][Branch2][Ring2][=Branch2][C][Branch2][Ring1][Ring1][C][=C][C][Branch1][C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][=Branch2][C][C][=C][C][Branch1][C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][=Branch2][C][=C][C][Branch2][Ri... | InChI=1S/C63H72O6/c1-28-19-49(34(7)40(13)58(28)64)55(50-20-29(2)59(65)41(14)35(50)8)46-25-47(56(51-21-30(3)60(66)42(15)36(51)9)52-22-31(4)61(67)43(16)37(52)10)27-48(26-46)57(53-23-32(5)62(68)44(17)38(53)11)54-24-33(6)63(69)45(18)39(54)12/h19-27,55-57,64-69H,1-18H3 | |
2008116961_18_chem | 2008116961_18_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 27 27 6 0 0
M V30 BEGIN ATOM
M V30 1 O 3.62264 -0.35849 0.00000 0
M V30 2 C 3.99057 -0.35849 0.00000 0
M V30 3 C 2.70755 -0.35849 0.00000 0
M V30 4 C 2.02830 1.27358 0.00000 0
M V30 5 O 2.91509 ... | COCN(COC)c1nc(N(COC)COC)nc(N(COC)COC)n1 | [C][O][C][N][Branch1][Ring2][C][O][C][C][=N][C][Branch1][#Branch2][N][Branch1][Ring2][C][O][C][C][O][C][=N][C][Branch1][#Branch2][N][Branch1][Ring2][C][O][C][C][O][C][=N][Ring2][Ring1][Ring2] | InChI=1S/C15H30N6O6/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6/h7-12H2,1-6H3 | |
2008119485_2_chem | 2008119485_2_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 6 5 0 0 0
M V30 BEGIN ATOM
M V30 1 O 5.51515 2.84848 0.00000 0
M V30 2 N 8.15152 0.30303 0.00000 0
M V30 3 N 3.06061 0.30303 0.00000 0
M V30 4 C 5.54545 0.30303 0.00000 0
M V30 5 C 0.54545 -0.030... | CNC(=O)NC | [C][N][C][=Branch1][C][=O][N][C] | InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6) | |
2008120750_4_chem | 2008120750_4_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 36 40 1 0 0
M V30 BEGIN ATOM
M V30 1 O 7.39869 1.52288 0.00000 0
M V30 2 O 10.02614 0.75163 0.00000 0
M V30 3 C 7.36601 0.73856 0.00000 0
M V30 4 O 6.89542 0.73203 0.00000 0
M V30 5 C 4.29412 0.0... | CC(C)CCC(C)C1CCC2C3CC=C4CC(OC(=O)c5ccc(O)cc5)CCC4(C)C3CCC12C | [C][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C][C][C][C][C][C][=C][C][C][Branch1][P][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][Ring1][S][Branch1][C][C][C][Ring2][Ring1][Branch1][C][C][C][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C] | InChI=1S/C33H48O3/c1-21(2)6-7-22(3)28-14-15-29-27-13-10-24-20-26(36-31(35)23-8-11-25(34)12-9-23)16-18-32(24,4)30(27)17-19-33(28,29)5/h8-12,21-22,26-30,34H,6-7,13-20H2,1-5H3 | |
2008120794_36_chem | 2008120794_36_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 33 37 1 0 0
M V30 BEGIN ATOM
M V30 1 F 2.32258 3.77419 0.00000 0
M V30 2 N 5.41935 2.38710 0.00000 0
M V30 3 S 6.45161 1.29032 0.00000 0
M V30 4 N 7.93548 1.16129 0.00000 0
M V30 5 N 4.54839 1.6... | Cc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3)c(F)c2)n1 | [C][C][C][=C][Branch1][#C][C][N][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1][S][C][=Ring1][=N][C][=N][O][C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=C][=N][Ring2][Ring1][Ring1] | InChI=1S/C24H20FN3O4S/c1-14-9-18(13-28-11-16(12-28)24(29)30)33-21(14)22-26-23(32-27-22)15-7-8-20(19(25)10-15)31-17-5-3-2-4-6-17/h2-10,16H,11-13H2,1H3,(H,29,30) | |
2008120794_50_chem | 2008120794_50_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 32 35 1 0 0
M V30 BEGIN ATOM
M V30 1 N 5.22222 4.30556 0.00000 0
M V30 2 N 4.05556 3.80556 0.00000 0
M V30 3 Cl 2.58333 6.97222 0.00000 0
M V30 4 O 4.63889 4.88889 0.00000 0
M V30 5 N 5.00000 1.... | CCc1nc(CN2CC(C(=O)O)C2)ccc1-c1noc(-c2ccc(CC(C)C)c(Cl)c2)n1 | [C][C][C][=N][C][Branch1][#C][C][N][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][C][=C][Ring1][=C][C][=N][O][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][Cl][=C][Ring1][O][=N][Ring1][S] | InChI=1S/C24H27ClN4O3/c1-4-21-19(8-7-18(26-21)13-29-11-17(12-29)24(30)31)22-27-23(32-28-22)16-6-5-15(9-14(2)3)20(25)10-16/h5-8,10,14,17H,4,9,11-13H2,1-3H3,(H,30,31) | |
2008120831_107_chem | 2008120831_107_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 18 19 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.65385 8.34615 0.00000 0
M V30 2 N 1.34615 7.80769 0.00000 0
M V30 3 C 3.92308 7.65385 0.00000 0
M V30 4 N 4.96154 8.34615 0.00000 0
M V30 5 C 1.53846 6.... | CCCC(C)Cn1c(=O)[nH]c(=O)c2[nH]c(Cl)nc21 | [C][C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][NH1][C][Branch1][C][Cl][=N][C][=Ring1][=Branch1][Ring1][N] | InChI=1S/C11H15ClN4O2/c1-3-4-6(2)5-16-8-7(13-10(12)14-8)9(17)15-11(16)18/h6H,3-5H2,1-2H3,(H,13,14)(H,15,17,18) | |
2008120831_16_chem | 2008120831_16_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 16 0 0 0
M V30 BEGIN ATOM
M V30 1 C 9.27778 6.16667 0.00000 0
M V30 2 N 1.83333 3.83333 0.00000 0
M V30 3 N 6.61111 4.38889 0.00000 0
M V30 4 N 3.38889 1.16667 0.00000 0
M V30 5 N 6.61111 1.5... | C=CCn1c(Cl)nc2[nH]c(=O)[nH]c(=O)c21 | [C][=C][C][N][C][Branch1][C][Cl][=N][C][NH1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][Ring1][N] | InChI=1S/C8H7ClN4O2/c1-2-3-13-4-5(10-7(13)9)11-8(15)12-6(4)14/h2H,1,3H2,(H2,11,12,14,15) | |
2008120831_17_chem | 2008120831_17_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 17 18 0 0 0
M V30 BEGIN ATOM
M V30 1 N 5.17391 8.17391 0.00000 0
M V30 2 N 1.43478 7.69565 0.00000 0
M V30 3 C 4.04348 7.47826 0.00000 0
M V30 4 Cl 7.39130 7.04348 0.00000 0
M V30 5 N 2.65217 5.... | C=CCCCn1c(=O)[nH]c(=O)c2[nH]c(Cl)nc21 | [C][=C][C][C][C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][NH1][C][Branch1][C][Cl][=N][C][=Ring1][=Branch1][Ring1][N] | InChI=1S/C10H11ClN4O2/c1-2-3-4-5-15-7-6(12-9(11)13-7)8(16)14-10(15)17/h2H,1,3-5H2,(H,12,13)(H,14,16,17) | |
2008120831_29_chem | 2008120831_29_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 17 19 0 0 0
M V30 BEGIN ATOM
M V30 1 N 5.80952 8.14286 0.00000 0
M V30 2 N 1.61905 7.61905 0.00000 0
M V30 3 C 4.57143 7.38095 0.00000 0
M V30 4 C 6.85714 6.66667 0.00000 0
M V30 5 Cl 8.28571 6.... | O=c1[nH]c(=O)n(CCC2CC2)c2nc(Cl)[nH]c12 | [O][=C][NH1][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring1][C][N][=C][Branch1][C][Cl][NH1][C][Ring1][S][=Ring1][=Branch1] | InChI=1S/C10H11ClN4O2/c11-9-12-6-7(13-9)15(4-3-5-1-2-5)10(17)14-8(6)16/h5H,1-4H2,(H,12,13)(H,14,16,17) | |
2008122451_32_chem | 2008122451_32_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 11 11 1 0 0
M V30 BEGIN ATOM
M V30 1 C 3.42857 0.80952 0.00000 0
M V30 2 C 3.47619 3.19048 0.00000 0
M V30 3 C 5.76190 4.57143 0.00000 0
M V30 4 C 1.66667 0.33333 0.00000 0
M V30 5 O 9.33333 4.0... | Cc1ccc(O)c(C(=O)O)c1 | [C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2] | InChI=1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11) | |
2008122760_15_chem | 2008122760_15_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 54 60 0 0 0
M V30 BEGIN ATOM
M V30 1 C 8.69737 3.60526 0.00000 0
M V30 2 C 9.23684 3.60526 0.00000 0
M V30 3 C 8.43421 3.18421 0.00000 0
M V30 4 C 8.69737 2.71053 0.00000 0
M V30 5 C 9.21053 2.7... | CCc1cccc(C)c1N(c1ccccc1)c1ccc(/C=C/c2ccc(/C=C/c3ccc(N(c4ccccc4)c4c(C)cccc4CC)cc3)cc2)cc1 | [C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Branch1][Branch1][/C][=C][/C][=C][C][=C][Branch2][Ring2][#Branch1][/C][=C][/C][=C][C][=C][Branch2][Ring1][=Branch2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C... | InChI=1S/C52H48N2/c1-5-45-17-13-15-39(3)51(45)53(47-19-9-7-10-20-47)49-35-31-43(32-36-49)29-27-41-23-25-42(26-24-41)28-30-44-33-37-50(38-34-44)54(48-21-11-8-12-22-48)52-40(4)16-14-18-46(52)6-2/h7-38H,5-6H2,1-4H3/b29-27+,30-28+ | |
2008122843_12_chem | 2008122843_12_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 21 23 0 0 0
M V30 BEGIN ATOM
M V30 1 C 12.04167 4.66667 0.00000 0
M V30 2 O 10.70833 4.66667 0.00000 0
M V30 3 C 13.35417 4.68750 0.00000 0
M V30 4 N 10.75000 3.35417 0.00000 0
M V30 5 C 6.00000... | CC(=O)ON=Cc1ccc2sc3ccccc3c(=O)c2c1 | [C][C][=Branch1][C][=O][O][N][=C][C][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][O][=C][Ring1][#C] | InChI=1S/C16H11NO3S/c1-10(18)20-17-9-11-6-7-15-13(8-11)16(19)12-4-2-3-5-14(12)21-15/h2-9H,1H3 | |
2008122943_17_chem | 2008122943_17_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 42 49 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.12500 3.79167 0.00000 0
M V30 2 C 4.87500 3.58333 0.00000 0
M V30 3 C 11.97917 3.79167 0.00000 0
M V30 4 C 11.16667 3.54167 0.00000 0
M V30 5 C 3.72917 2... | c1ccc2c(c1)CCc1ccccc1N2c1ccc(-c2ccc(N3c4ccccc4CCc4ccccc43)cc2)cc1 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C][=C][C][=C][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][=C][Ring2][Ring1][Branch1][C][=C][R... | InChI=1S/C40H32N2/c1-5-13-37-31(9-1)17-18-32-10-2-6-14-38(32)41(37)35-25-21-29(22-26-35)30-23-27-36(28-24-30)42-39-15-7-3-11-33(39)19-20-34-12-4-8-16-40(34)42/h1-16,21-28H,17-20H2 | |
2008124295_4_chem | 2008124295_4_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 17 19 0 0 0
M V30 BEGIN ATOM
M V30 1 C 16.75714 0.71429 0.00000 0
M V30 2 C 15.54286 0.71429 0.00000 0
M V30 3 C 11.64286 1.32857 0.00000 0
M V30 4 C 11.62857 0.17143 0.00000 0
M V30 5 C 17.38571... | Nc1cccc(-c2nc3cc(N)ccc3o2)c1 | [N][C][=C][C][=C][C][Branch1][P][C][=N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][=C][Ring1][S] | InChI=1S/C13H11N3O/c14-9-3-1-2-8(6-9)13-16-11-7-10(15)4-5-12(11)17-13/h1-7H,14-15H2 | |
2008127290_10_chem | 2008127290_10_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 71 85 0 0 0
M V30 BEGIN ATOM
M V30 1 C 6.74286 1.38571 0.00000 0
M V30 2 C 6.74286 2.00000 0.00000 0
M V30 3 C 5.68571 3.87143 0.00000 0
M V30 4 C 5.68571 3.24286 0.00000 0
M V30 5 C 7.81429 2.0... | c1ccc(N(c2ccc3c(c2)c2cc(-n4c5ccccc5c5ccccc54)ccc2n3-c2ccccc2)c2ccc3c(c2)c2cc(-n4c5ccccc5c5ccccc54)ccc2n3-c2ccccc2)cc1 | [C][=C][C][=C][Branch2][Branch2][#C][N][Branch2][Branch1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][=C][C][=C][Ring2][Ring1][Ring1][N][Ring2][Ring1][#Branch1][C][=C][C][=C][C... | InChI=1S/C66H43N5/c1-4-18-44(19-5-1)67(47-32-36-63-55(40-47)57-42-49(34-38-65(57)68(63)45-20-6-2-7-21-45)70-59-28-14-10-24-51(59)52-25-11-15-29-60(52)70)48-33-37-64-56(41-48)58-43-50(35-39-66(58)69(64)46-22-8-3-9-23-46)71-61-30-16-12-26-53(61)54-27-13-17-31-62(54)71/h1-43H | |
2008127345_39_chem | 2008127345_39_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 16 1 0 0
M V30 BEGIN ATOM
M V30 1 C 6.73469 1.75510 0.00000 0
M V30 2 C 7.93878 1.75510 0.00000 0
M V30 3 C 6.08163 0.63265 0.00000 0
M V30 4 C 9.73469 0.63265 0.00000 0
M V30 5 C 12.16327 0.... | CCOc1ccc(-c2ccccc2)cc1 | [C][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N] | InChI=1S/C14H14O/c1-2-15-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11H,2H2,1H3 | |
2008129178_12_chem | 2008129178_12_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 47 52 0 0 0
M V30 BEGIN ATOM
M V30 1 C 7.52101 2.54622 0.00000 0
M V30 2 C 7.15966 1.91597 0.00000 0
M V30 3 C 7.89076 3.20168 0.00000 0
M V30 4 C 3.05882 2.56303 0.00000 0
M V30 5 C 2.68908 1.8... | Cc1cc(C2(c3ccc(O)c(C)c3)CCC(C(C)(C)C3CCC(c4ccc(O)c(C)c4)(c4ccc(O)c(C)c4)CC3)CC2)ccc1O | [C][C][=C][C][Branch2][=Branch1][=N][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][Branch2][C][C][C][Branch2][Ring2][P][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][Branch2][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Br... | InChI=1S/C43H52O4/c1-27-23-33(7-11-37(27)44)42(34-8-12-38(45)28(2)24-34)19-15-31(16-20-42)41(5,6)32-17-21-43(22-18-32,35-9-13-39(46)29(3)25-35)36-10-14-40(47)30(4)26-36/h7-14,23-26,31-32,44-47H,15-22H2,1-6H3 | |
2008129452_8_chem | 2008129452_8_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 28 32 0 0 0
M V30 BEGIN ATOM
M V30 1 C 5.77966 4.13559 0.00000 0
M V30 2 C 5.13559 3.00000 0.00000 0
M V30 3 C 11.38983 5.25424 0.00000 0
M V30 4 C 10.79661 4.16949 0.00000 0
M V30 5 C 9.50847 6.... | Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1 | [C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][C][N][=C][Ring1][=N][C][Ring1][P][=N][Ring2][Ring1][O] | InChI=1S/C26H20N2/c1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17/h3-16H,1-2H3 | |
2008130599_7_chem | 2008130599_7_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 47 52 4 0 0
M V30 BEGIN ATOM
M V30 1 C 11.98246 1.03509 0.00000 0
M V30 2 C 11.28947 1.03509 0.00000 0
M V30 3 C 3.71930 0.42105 0.00000 0
M V30 4 C 4.42105 0.42105 0.00000 0
M V30 5 C 13.06140 1... | FC(F)(F)c1ccccc1-c1nc2cc(C(c3ccc4oc(-c5ccccc5C(F)(F)F)nc4c3)(C(F)(F)F)C(F)(F)F)ccc2o1 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][Branch2][Branch1][#Branch1][C][Branch2][Ring1][P][C][=C][C][=C][O][C][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=N][C][Ring1][#C][=C][Ring2][Ring1][Ring1][Branch1][=Branch2][C][Branch1... | InChI=1S/C31H14F12N2O2/c32-28(33,34)19-7-3-1-5-17(19)25-44-21-13-15(9-11-23(21)46-25)27(30(38,39)40,31(41,42)43)16-10-12-24-22(14-16)45-26(47-24)18-6-2-4-8-20(18)29(35,36)37/h1-14H | |
2008130784_22_chem | 2008130784_22_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 25 28 1 0 0
M V30 BEGIN ATOM
M V30 1 C 6.70886 1.51899 0.00000 0
M V30 2 C 15.16456 1.46835 0.00000 0
M V30 3 O 15.06329 2.83544 0.00000 0
M V30 4 C 7.79747 1.17722 0.00000 0
M V30 5 C 8.72152 1... | O=C1OC(=O)c2cc(S(=O)(=O)c3ccc4c(c3)C(=O)OC4=O)ccc21 | [O][=C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=O][=C][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][Branch2] | InChI=1S/C16H6O8S/c17-13-9-3-1-7(5-11(9)15(19)23-13)25(21,22)8-2-4-10-12(6-8)16(20)24-14(10)18/h1-6H | |
2008131436_5_chem | 2008131436_5_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 6 5 0 0 0
M V30 BEGIN ATOM
M V30 1 C 6.39062 2.51562 0.00000 0
M V30 2 O 10.20312 -0.04688 0.00000 0
M V30 3 C 10.14062 2.54688 0.00000 0
M V30 4 C 11.78125 2.26562 0.00000 0
M V30 5 C 1.50000 2.... | CCCC(C)=O | [C][C][C][C][Branch1][C][C][=O] | InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3 | |
2008133264_118_chem | 2008133264_118_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 51 55 0 0 0
M V30 BEGIN ATOM
M V30 1 C 7.08000 3.54000 0.00000 0
M V30 2 C 7.08000 4.05000 0.00000 0
M V30 3 C 10.23000 1.25000 0.00000 0
M V30 4 C 10.23000 1.75000 0.00000 0
M V30 5 C 3.08000 ... | CC(C)(C)c1cc(/C=C/c2ccc(N(c3ccccc3)c3cccc(/C=C/c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3)cc2)cc(C(C)(C)C)c1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][=Branch1][Ring2][/C][=C][/C][=C][C][=C][Branch2][Branch1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring1][#C][/C][=C][/C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch2]... | InChI=1S/C50H59N/c1-47(2,3)40-29-38(30-41(34-40)48(4,5)6)23-21-36-25-27-45(28-26-36)51(44-18-14-13-15-19-44)46-20-16-17-37(33-46)22-24-39-31-42(49(7,8)9)35-43(32-39)50(10,11)12/h13-35H,1-12H3/b23-21+,24-22+ | |
2008133264_121_chem | 2008133264_121_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 76 85 0 0 0
M V30 BEGIN ATOM
M V30 1 C 5.80702 3.92105 0.00000 0
M V30 2 C 6.30702 3.92105 0.00000 0
M V30 3 C 3.83333 4.29825 0.00000 0
M V30 4 C 4.22807 4.29825 0.00000 0
M V30 5 C 6.98246 3.... | CC(C)(C)c1ccc(/C=C/c2ccc(N(c3ccc(/C=C/c4ccc(N(c5ccc(/C=C/c6ccc(C(C)(C)C)cc6)cc5)c5ccc(-c6ccccc6)cc5)cc4)cc3)c3ccc(-c4ccccc4)cc3)cc2)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][=Branch2][Branch1][/C][=C][/C][=C][C][=C][Branch2][Branch2][#Branch1][N][Branch2][=Branch1][P][C][=C][C][=C][Branch2][=Branch1][Branch1][/C][=C][/C][=C][C][=C][Branch2][Branch1][#Branch1][N][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][/C][=C][/C]... | InChI=1S/C74H66N2/c1-73(2,3)65-39-23-55(24-40-65)17-19-57-27-43-67(44-28-57)75(71-51-35-63(36-52-71)61-13-9-7-10-14-61)69-47-31-59(32-48-69)21-22-60-33-49-70(50-34-60)76(72-53-37-64(38-54-72)62-15-11-8-12-16-62)68-45-29-58(30-46-68)20-18-56-25-41-66(42-26-56)74(4,5)6/h7-54H,1-6H3/b19-17+,20-18+,22-21+ | |
2008133310_5_chem | 2008133310_5_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 7 6 0 0 0
M V30 BEGIN ATOM
M V30 1 C 29.68889 -1.42222 0.00000 0
M V30 2 C 26.04444 -1.46667 0.00000 0
M V30 3 C 27.86667 -2.53333 0.00000 0
M V30 4 C 31.51111 -2.48889 0.00000 0
M V30 5 O 33.000... | CC/C=C(\C)CO | [C][C][/C][=C][Branch1][C][\C][C][O] | InChI=1S/C6H12O/c1-3-4-6(2)5-7/h4,7H,3,5H2,1-2H3/b6-4+ | |
2008133421_76_chem | 2008133421_76_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 30 32 2 0 0
M V30 BEGIN ATOM
M V30 1 C 5.29870 1.31169 0.00000 0
M V30 2 C 8.41558 1.75325 0.00000 0
M V30 3 C 7.76623 1.74026 0.00000 0
M V30 4 C 3.12987 0.92208 0.00000 0
M V30 5 C 8.71429 1.1... | COc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1NC(=O)c1ccc(N)cc1 | [C][O][C][=C][C][Branch2][Ring1][Branch1][/N][=N][/C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | InChI=1S/C20H18N4O5S/c1-29-19-12-16(24-23-15-3-2-4-17(11-15)30(26,27)28)9-10-18(19)22-20(25)13-5-7-14(21)8-6-13/h2-12H,21H2,1H3,(H,22,25)(H,26,27,28)/b24-23+ | |
2008133421_99_chem | 2008133421_99_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 43 3 0 0
M V30 BEGIN ATOM
M V30 1 O 9.68919 2.29730 0.00000 0
M V30 2 C 8.85135 1.45946 0.00000 0
M V30 3 C 9.79730 1.44595 0.00000 0
M V30 4 N 8.25676 1.51351 0.00000 0
M V30 5 O 10.17568 1.... | COc1cc(/N=N/c2ccc(C(=O)Nc3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)cc3OC)cc2)ccc1O | [C][O][C][=C][C][Branch2][Branch1][=Branch1][/N][=N][/C][=C][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][/N][=N][/C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C][O][C][C][=C][Ring2][Ring1][=N][=C][... | InChI=1S/C27H23N5O7S/c1-38-25-15-20(31-30-19-7-11-22(12-8-19)40(35,36)37)9-13-23(25)28-27(34)17-3-5-18(6-4-17)29-32-21-10-14-24(33)26(16-21)39-2/h3-16,33H,1-2H3,(H,28,34)(H,35,36,37)/b31-30+,32-29+ | |
2008134392_9_chem | 2008134392_9_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 28 31 0 0 0
M V30 BEGIN ATOM
M V30 1 C 8.73077 0.38462 0.00000 0
M V30 2 C 9.80769 0.38462 0.00000 0
M V30 3 C 6.30769 1.46154 0.00000 0
M V30 4 C 8.26923 1.30769 0.00000 0
M V30 5 C 4.42308 4.34... | O=C(OCc1ccccc1)C1=C(c2ccccc2)C(=O)c2ccccc2C1=O | [O][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=O] | InChI=1S/C24H16O4/c25-22-18-13-7-8-14-19(18)23(26)21(20(22)17-11-5-2-6-12-17)24(27)28-15-16-9-3-1-4-10-16/h1-14H,15H2 | |
2008135384_37_chem | 2008135384_37_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 17 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.50000 0.75000 0.00000 0
M V30 2 C 4.16667 0.20833 0.00000 0
M V30 3 C 6.00000 0.20833 0.00000 0
M V30 4 O 0.95833 -0.25000 0.00000 0
M V30 5 C 4.16667 -1... | O=C1CC2C(C(=O)O1)C1C(=O)OC(=O)C21 | [O][=C][C][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][Ring1][N][Ring1][#Branch1] | InChI=1S/C9H6O6/c10-3-1-2-4(7(11)14-3)6-5(2)8(12)15-9(6)13/h2,4-6H,1H2 | |
2008135759_20_chem | 2008135759_20_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 39 44 0 0 0
M V30 BEGIN ATOM
M V30 1 C 6.41489 -0.21277 0.00000 0
M V30 2 C 6.35106 0.45745 0.00000 0
M V30 3 C 7.00000 -0.20213 0.00000 0
M V30 4 C 1.76596 0.80851 0.00000 0
M V30 5 C 2.35106 0... | CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1 | [C][C][Branch1][C][C][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][C][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C... | InChI=1S/C31H20O8/c1-31(2,17-3-7-19(8-4-17)36-21-11-13-23-25(15-21)29(34)38-27(23)32)18-5-9-20(10-6-18)37-22-12-14-24-26(16-22)30(35)39-28(24)33/h3-16H,1-2H3 | |
2008137925_10_chem | 2008137925_10_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 22 22 0 0 0
M V30 BEGIN ATOM
M V30 1 C 9.22857 1.87619 0.00000 0
M V30 2 C 9.40000 3.63810 0.00000 0
M V30 3 C 7.51429 1.52381 0.00000 0
M V30 4 C 13.85714 4.99048 0.00000 0
M V30 5 C 13.66667 6... | O=S1CC(O)C(O)C(O)CC(O)CC(O)C(O)C(O)C(O)C1 | [O][=S][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][C][Branch1][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1] | InChI=1S/C12H24O9S/c13-5-1-6(14)10(18)8(16)3-22(21)4-9(17)12(20)11(19)7(15)2-5/h5-20H,1-4H2 | |
2008138011_115_chem | 2008138011_115_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 16 17 0 0 0
M V30 BEGIN ATOM
M V30 1 C 5.62500 1.21875 0.00000 0
M V30 2 N 6.87500 1.43750 0.00000 0
M V30 3 C 3.71875 2.37500 0.00000 0
M V30 4 O 4.93750 2.62500 0.00000 0
M V30 5 C 8.84375 1.... | CC(C)(C)OC(=O)N1Cc2nc(Br)sc2C1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][=C][Branch1][C][Br][S][C][=Ring1][=Branch1][C][Ring1][=Branch2] | InChI=1S/C10H13BrN2O2S/c1-10(2,3)15-9(14)13-4-6-7(5-13)16-8(11)12-6/h4-5H2,1-3H3 | |
2008138011_337_chem | 2008138011_337_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 14 14 1 0 0
M V30 BEGIN ATOM
M V30 1 C 11.13043 1.47826 0.00000 0
M V30 2 N 10.86957 3.13043 0.00000 0
M V30 3 C 13.43478 2.82609 0.00000 0
M V30 4 C 12.26087 3.52174 0.00000 0
M V30 5 N 9.6956... | COC(=O)C(=O)Nc1ccc(Br)cn1 | [C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1] | InChI=1S/C8H7BrN2O3/c1-14-8(13)7(12)11-6-3-2-5(9)4-10-6/h2-4H,1H3,(H,10,11,12) | |
2008138011_86_chem | 2008138011_86_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 10 11 0 0 0
M V30 BEGIN ATOM
M V30 1 C 6.85714 3.35714 0.00000 0
M V30 2 N 6.64286 1.35714 0.00000 0
M V30 3 C 11.00000 3.50000 0.00000 0
M V30 4 C 8.92857 4.64286 0.00000 0
M V30 5 C 8.85714 -0... | CN1CCc2ncsc2C1 | [C][N][C][C][C][N][=C][S][C][=Ring1][Branch1][C][Ring1][=Branch2] | InChI=1S/C7H10N2S/c1-9-3-2-6-7(4-9)10-5-8-6/h5H,2-4H2,1H3 | |
2008138011_95_chem | 2008138011_95_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 16 0 0 0
M V30 BEGIN ATOM
M V30 1 C 11.64000 -0.88000 0.00000 0
M V30 2 C 10.32000 -0.88000 0.00000 0
M V30 3 C 9.72000 0.28000 0.00000 0
M V30 4 C 8.20000 0.28000 0.00000 0
M V30 5 C 7.84000... | C=Cc1coc(/C=C/c2ccccc2)n1 | [C][=C][C][=C][O][C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N] | InChI=1S/C13H11NO/c1-2-12-10-15-13(14-12)9-8-11-6-4-3-5-7-11/h2-10H,1H2/b9-8+ | |
2008139888_13_chem | 2008139888_13_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 17 18 0 0 0
M V30 BEGIN ATOM
M V30 1 C 7.57647 0.83529 0.00000 0
M V30 2 C 7.57647 2.18824 0.00000 0
M V30 3 C 12.27059 2.21176 0.00000 0
M V30 4 C 12.25882 0.82353 0.00000 0
M V30 5 C 6.40000 0... | CC(C)(c1ccc(O)cc1)c1ccc(O)cc1 | [C][C][Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3 | |
2008143905_308_chem | 2008143905_308_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 16 1 0 0
M V30 BEGIN ATOM
M V30 1 C 6.04545 1.81818 0.00000 0
M V30 2 C 7.36364 1.81818 0.00000 0
M V30 3 C 10.10606 1.63636 0.00000 0
M V30 4 C 11.45455 1.63636 0.00000 0
M V30 5 C 7.98485 ... | O=C(O)c1ccc(-c2ccncc2)cc1 | [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][N] | InChI=1S/C12H9NO2/c14-12(15)11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-8H,(H,14,15) | |
2008143905_328_chem | 2008143905_328_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 15 0 0 0
M V30 BEGIN ATOM
M V30 1 C 12.16981 3.18868 0.00000 0
M V30 2 C 13.35849 2.45283 0.00000 0
M V30 3 C 10.98113 1.09434 0.00000 0
M V30 4 O 5.96226 1.45283 0.00000 0
M V30 5 C 7.39623... | COC(=O)C(=O)Nc1ccc(Cl)c(C)c1 | [C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][Branch2] | InChI=1S/C10H10ClNO3/c1-6-5-7(3-4-8(6)11)12-9(13)10(14)15-2/h3-5H,1-2H3,(H,12,13) | |
2008143905_423_chem | 2008143905_423_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 12 12 0 0 0
M V30 BEGIN ATOM
M V30 1 C 6.13924 1.77215 0.00000 0
M V30 2 Cl 4.24051 2.82278 0.00000 0
M V30 3 C 7.39241 2.51899 0.00000 0
M V30 4 N 8.54430 2.06329 0.00000 0
M V30 5 C 6.13924 0... | O=C(CCl)Nc1ccc(Cl)cn1 | [O][=C][Branch1][Ring1][C][Cl][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | InChI=1S/C7H6Cl2N2O/c8-3-7(12)11-6-2-1-5(9)4-10-6/h1-2,4H,3H2,(H,10,11,12) | |
2008143913_19_chem | 2008143913_19_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 22 24 1 0 0
M V30 BEGIN ATOM
M V30 1 C 12.62963 2.14815 0.00000 0
M V30 2 C 13.62963 1.56790 0.00000 0
M V30 3 N 10.41975 3.55556 0.00000 0
M V30 4 C 15.65432 0.40741 0.00000 0
M V30 5 C 15.6543... | CC(C)(N)c1ccc(-c2ccc3[nH]ncc3c2N(O)O)nc1 | [C][C][Branch1][C][C][Branch1][C][N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][N][Branch1][C][O][O][N][=C][Ring2][Ring1][C] | InChI=1S/C15H17N5O2/c1-15(2,16)9-3-5-12(17-7-9)10-4-6-13-11(8-18-19-13)14(10)20(21)22/h3-8,21-22H,16H2,1-2H3,(H,18,19) |
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