id stringlengths 20 25 | image imagewidth (px) 504 1.26k | mol stringlengths 418 4.07k | smiles stringlengths 5 125 | selfies stringlengths 15 465 | inchi stringlengths 36 179 |
|---|---|---|---|---|---|
maybridge-0131-87864750 |
OpenBabel08311118482D
15 15 0 0 0 0 0 0 0 0999 V2000
1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2321 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8660 -1.5000 0.0000 C 0 0 0 0... | CC(C)(C)OC(=O)N1CCC(CN)CC1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][N][C][C][Ring1][Branch2] | InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13/h9H,4-8,12H2,1-3H3 | |
maybridge-0012-322584304 |
OpenBabel08311118452D
17 18 0 0 0 0 0 0 0 0999 V2000
-0.9706 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8366 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8366 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7026 1.4945 0.0000 C 0 0 0 0... | O=Cc1csc(-c2ccc(C(F)(F)F)cc2)n1 | [O][=C][C][=C][S][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][Ring1][#C] | InChI=1S/C11H6F3NOS/c12-11(13,14)8-3-1-7(2-4-8)10-15-9(5-16)6-17-10/h1-6H | |
maybridge-0482-332278864 |
OpenBabel08311118392D
13 14 0 0 0 0 0 0 0 0999 V2000
3.2709 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4049 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2709 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5388 -0.5000 0.0000 C 0 0 0 0... | O=[N+]([O-])c1c(Cl)ccc2nsnc12 | [O][=N+1][Branch1][C][O-1][C][=C][Branch1][C][Cl][C][=C][C][=N][S][N][=C][Ring1][#Branch2][Ring1][Branch1] | InChI=1S/C6H2ClN3O2S/c7-3-1-2-4-5(9-13-8-4)6(3)10(11)12/h1-2H | |
maybridge-0520-922542356 |
OpenBabel08311118422D
14 16 0 0 0 0 0 0 0 0999 V2000
-1.6452 -0.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8226 -1.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6452 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -0.9499 0.0000 C 0 0 0 0... | c1ccc(-c2cn3c(n2)SCC3)cc1 | [C][=C][C][=C][Branch1][#C][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][S][C][C][Ring1][=Branch1][C][=C][Ring1][=C] | InChI=1S/C11H10N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,8H,6-7H2 | |
maybridge-0143-638177537 |
OpenBabel08311118472D
15 16 0 0 0 0 0 0 0 0999 V2000
5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3301 1.5000 0.0000 C 0 0 0 0... | ClCC1CN(Cc2ccccc2)CCO1 | [Cl][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][=N] | InChI=1S/C12H16ClNO/c13-8-12-10-14(6-7-15-12)9-11-4-2-1-3-5-11/h1-5,12H,6-10H2 | |
maybridge-0451-462920912 |
OpenBabel08311118392D
11 11 0 0 0 0 0 0 0 0999 V2000
-1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8660 -1.5000 0.0000 C 0 0 0 0... | CC(C)c1ccc(C#N)cc1 | [C][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | InChI=1S/C10H11N/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8H,1-2H3 | |
maybridge-0057-75577173 |
OpenBabel08311118422D
14 15 0 0 0 0 0 0 0 0999 V2000
-2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4487 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9487 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7321 0.0000 0.0000 C 0 0 0 0... | CNCc1cccc(N2CCCC2)c1 | [C][N][C][C][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O] | InChI=1S/C12H18N2/c1-13-10-11-5-4-6-12(9-11)14-7-2-3-8-14/h4-6,9,13H,2-3,7-8,10H2,1H3 | |
maybridge-0055-212675354 |
OpenBabel08311118402D
12 12 0 0 0 0 0 0 0 0999 V2000
0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8660 -0.5000 0.0000 C 0 0 0 0... | NCc1ccc(C(F)(F)F)cc1 | [N][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H,5,12H2 | |
maybridge-0368-417381779 |
OpenBabel08311118482D
13 14 0 0 0 0 0 0 0 0999 V2000
-0.3090 2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5491 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 1.6180 0.0000 C 0 0 0 0... | Cc1nc(Cl)c2c(C)c(C)sc2n1 | [C][C][=N][C][Branch1][C][Cl][=C][C][Branch1][C][C][=C][Branch1][C][C][S][C][Ring1][#Branch1][=N][Ring1][N] | InChI=1S/C9H9ClN2S/c1-4-5(2)13-9-7(4)8(10)11-6(3)12-9/h1-3H3 | |
maybridge-0288-488927296 |
OpenBabel08311118392D
15 16 0 0 0 0 0 0 0 0999 V2000
-2.4221 -2.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7508 -1.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9113 0.0000 0.0000 C 0 0 0 0... | COC(=O)c1cc2oc(C=O)cc2n1C | [C][O][C][=Branch1][C][=O][C][=C][C][O][C][Branch1][Ring1][C][=O][=C][C][=Ring1][#Branch1][N][Ring1][#Branch2][C] | InChI=1S/C10H9NO4/c1-11-7-3-6(5-12)15-9(7)4-8(11)10(13)14-2/h3-5H,1-2H3 | |
maybridge-0062-876732046 |
OpenBabel08311118402D
16 17 0 0 0 0 0 0 0 0999 V2000
-3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4641 0.0000 0.0000 C 0 0 0 0... | CNCc1cccc(Oc2ccccc2)c1 | [C][N][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N] | InChI=1S/C14H15NO/c1-15-11-12-6-5-9-14(10-12)16-13-7-3-2-4-8-13/h2-10,15H,11H2,1H3 | |
maybridge-0362-704873403 |
OpenBabel08311118402D
8 8 0 0 0 0 0 0 0 0999 V2000
1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8660 1.5000 0.0000 C 0 0 0 0... | Fc1ncccc1I | [F][C][=N][C][=C][C][=C][Ring1][=Branch1][I] | InChI=1S/C5H3FIN/c6-5-4(7)2-1-3-8-5/h1-3H | |
maybridge-0312-66286939 |
OpenBabel08311118482D
13 14 0 0 0 0 0 0 0 0999 V2000
2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -2.0000 0.0000 C 0 0 0 0... | Fc1cc(CCl)c2c(c1)COCO2 | [F][C][=C][C][Branch1][Ring1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][Branch2][C][O][C][O][Ring1][#Branch1] | InChI=1S/C9H8ClFO2/c10-3-6-1-8(11)2-7-4-12-5-13-9(6)7/h1-2H,3-5H2 | |
maybridge-0269-1068463444 |
OpenBabel08131118402D
10 10 0 0 0 0 0 0 0 0999 V2000
2.2953 -1.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8090 -0.5878 0.0000 C 0 0 0 0... | COC(=O)c1cscc1N | [C][O][C][=Branch1][C][=O][C][=C][S][C][=C][Ring1][Branch1][N] | InChI=1S/C6H7NO2S/c1-9-6(8)4-2-10-3-5(4)7/h2-3H,7H2,1H3 | |
maybridge-0454-667371014 |
OpenBabel08311118472D
14 15 0 0 0 0 0 0 0 0999 V2000
2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.5000 0.0000 C 0 0 0 0... | N#Cc1ccc(Cn2ccnc2)cc1 | [N][#C][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N] | InChI=1S/C11H9N3/c12-7-10-1-3-11(4-2-10)8-14-6-5-13-9-14/h1-6,9H,8H2 | |
maybridge-0436-297989782 |
OpenBabel08311118482D
16 17 0 0 0 0 0 0 0 0999 V2000
-0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -1.5000 0.0000 C 0 0 0 0... | CC(=O)c1ccccc1Oc1ccccc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C14H12O2/c1-11(15)13-9-5-6-10-14(13)16-12-7-3-2-4-8-12/h2-10H,1H3 | |
maybridge-0273-28297254 |
OpenBabel08311118422D
10 10 0 0 0 0 0 0 0 0999 V2000
1.7601 -0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6701 -3.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8090 -0.5878 0.0000 C 0 0 0 0... | COC(=O)c1cc(C)on1 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] | InChI=1S/C6H7NO3/c1-4-3-5(7-10-4)6(8)9-2/h3H,1-2H3 | |
maybridge-0144-592937057 |
OpenBabel08311118382D
16 18 0 0 0 0 0 0 0 0999 V2000
1.7612 -1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7612 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8806 -1.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8806 0.5084 0.0000 C 0 0 0 0... | O=C1CC2CCC(C1)N2Cc1ccccc1 | [O][=C][C][C][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C14H17NO/c16-14-8-12-6-7-13(9-14)15(12)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2 | |
maybridge-0042-489982083 |
OpenBabel08311118442D
22 23 0 0 0 0 0 0 0 0999 V2000
5.0468 -4.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0468 -4.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4128 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0388 -2.5873 0.0000 C 0 0 0 0... | Cn1c(SCC(=N)NO)nnc1-c1ccc(C(C)(C)C)cc1 | [C][N][C][Branch1][=Branch2][S][C][C][=Branch1][C][=N][N][O][=N][N][=C][Ring1][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | InChI=1S/C15H21N5OS/c1-15(2,3)11-7-5-10(6-8-11)13-17-18-14(20(13)4)22-9-12(16)19-21/h5-8,21H,9H2,1-4H3,(H2,16,19) | |
maybridge-0428-118565135 |
OpenBabel08311118392D
13 13 0 0 0 0 0 0 0 0999 V2000
-0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8660 -1.5000 0.0000 C 0 0 0 0... | CC(C)(C)c1ccc(N=C=S)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring2][N][=C][=S][C][=C][Ring1][=Branch2] | InChI=1S/C11H13NS/c1-11(2,3)9-4-6-10(7-5-9)12-8-13/h4-7H,1-3H3 | |
maybridge-0221-541149979 |
OpenBabel08311118452D
16 17 0 0 0 0 0 0 0 0999 V2000
0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5981 -1.5000 0.0000 C 0 0 0 0... | Cc1nc(-c2ccccc2)ncc1C(=O)O | [C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][=Branch1][C][=O][O] | InChI=1S/C12H10N2O2/c1-8-10(12(15)16)7-13-11(14-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,15,16) | |
maybridge-0309-928609272 |
OpenBabel08311118392D
7 7 0 0 0 0 0 0 0 0999 V2000
0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8660 -0.5000 0.0000 C 0 0 0 0... | IC1CCSCC1 | [I][C][C][C][S][C][C][Ring1][=Branch1] | InChI=1S/C5H9IS/c6-5-1-3-7-4-2-5/h5H,1-4H2 | |
maybridge-0323-723442438 |
OpenBabel08311118412D
10 10 0 0 0 0 0 0 0 0999 V2000
0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8660 0.5000 0.0000 C 0 0 0 0... | OB(O)c1cccc(Br)c1 | [O][B][Branch1][C][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | InChI=1S/C6H6BBrO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H | |
maybridge-0193-271096461 |
OpenBabel08311118442D
11 11 0 0 0 0 0 0 0 0999 V2000
0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8090 0.5878 0.0000 C 0 0 0 0... | O=C(O)c1ccc(B(O)O)s1 | [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][B][Branch1][C][O][O][S][Ring1][Branch2] | InChI=1S/C5H5BO4S/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2,9-10H,(H,7,8) | |
maybridge-0010-43973025 |
OpenBabel08311118442D
8 8 0 0 0 0 0 0 0 0999 V2000
1.7601 -0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0878 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8090 -0.5878 0.0000 C 0 0 0 0... | Cc1cc(C=O)no1 | [C][C][=C][C][Branch1][Ring1][C][=O][=N][O][Ring1][#Branch1] | InChI=1S/C5H5NO2/c1-4-2-5(3-7)6-8-4/h2-3H,1H3 | |
maybridge-0012-900005443 |
OpenBabel08311118422D
10 10 0 0 0 0 0 0 0 0999 V2000
0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8660 -0.5000 0.0000 C 0 0 0 0... | N#Cc1ccc(C=O)cc1 | [N][#C][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2] | InChI=1S/C8H5NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,6H | |
maybridge-0416-815823274 |
OpenBabel08311118462D
18 21 0 0 0 0 0 0 0 0999 V2000
4.7545 -0.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3797 -0.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3464 1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9790 -0.6698 0.0000 C 0 0 0 0... | N=c1nc(C23CC4CC(CC(C4)C2)C3)nc(O)[nH]1 | [N][=C][N][=C][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][=C][Branch1][C][O][NH1][Ring1][P] | InChI=1S/C13H18N4O/c14-11-15-10(16-12(18)17-11)13-4-7-1-8(5-13)3-9(2-7)6-13/h7-9H,1-6H2,(H3,14,15,16,17,18) | |
maybridge-0350-483595577 |
OpenBabel08311118442D
25 26 0 0 0 0 0 0 0 0999 V2000
-0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4641 -2.0000 0.0000 C 0 0 0 0... | CCOC(=O)C1=C(N)Oc2ccc(Br)cc2C1C(C#N)C(=O)OCC | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][N][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][O][C][C] | InChI=1S/C17H17BrN2O5/c1-3-23-16(21)11(8-19)13-10-7-9(18)5-6-12(10)25-15(20)14(13)17(22)24-4-2/h5-7,11,13H,3-4,20H2,1-2H3 | |
maybridge-0343-700922258 |
OpenBabel08311118392D
12 13 0 0 0 0 0 0 0 0999 V2000
-2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6180 0.0000 C 0 0 0 0... | OCc1cc2cc(Br)ccc2o1 | [O][C][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2] | InChI=1S/C9H7BrO2/c10-7-1-2-9-6(3-7)4-8(5-11)12-9/h1-4,11H,5H2 | |
maybridge-0176-904536113 |
OpenBabel08311118422D
21 23 0 0 0 0 0 0 0 0999 V2000
6.9356 -0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9456 1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3578 2.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3578 -0.6045 0.0000 C 0 0 0 0... | Cc1nc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cs1 | [C][C][=N][C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring2][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][C][=C][Ring1][#C][=C][S][Ring2][Ring1][Ring2] | InChI=1S/C16H20BNO2S/c1-11-18-14(10-21-11)12-6-8-13(9-7-12)17-19-15(2,3)16(4,5)20-17/h6-10H,1-5H3 | |
maybridge-0451-721590492 |
OpenBabel08311118482D
11 11 0 0 0 0 0 0 0 0999 V2000
0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8660 -1.5000 0.0000 C 0 0 0 0... | CNc1ccc(C#N)cc1N | [C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N] | InChI=1S/C8H9N3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4,11H,10H2,1H3 | |
maybridge-0181-202891458 |
OpenBabel08311118422D
13 14 0 0 0 0 0 0 0 0999 V2000
2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7321 -0.0000 0.0000 C 0 0 0 0... | OB(O)c1cnc2ccccc2c1 | [O][B][Branch1][C][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | InChI=1S/C9H8BNO2/c12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h1-6,12-13H | |
maybridge-0491-38549361 |
OpenBabel08311118412D
12 12 0 0 0 0 0 0 0 0999 V2000
4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.8660 0.0000 C 0 0 0 0... | COc1ccc(S(=O)(=O)Cl)cc1 | [C][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][Cl][C][=C][Ring1][#Branch2] | InChI=1S/C7H7ClO3S/c1-11-6-2-4-7(5-3-6)12(8,9)10/h2-5H,1H3 | |
maybridge-0322-86341473 |
OpenBabel08311118382D
17 18 0 0 0 0 0 0 0 0999 V2000
0.5759 -2.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7796 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6456 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6456 1.5933 0.0000 C 0 0 0 0... | Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1Br | [C][C][N][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][S][C][=Ring1][#C][Br] | InChI=1S/C11H7BrF3NS/c1-6-9(12)17-10(16-6)7-2-4-8(5-3-7)11(13,14)15/h2-5H,1H3 | |
maybridge-0060-525163410 |
OpenBabel08311118452D
14 15 0 0 0 0 0 0 0 0999 V2000
-5.2437 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6456 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5116 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7796 1.0933 0.0000 C 0 0 0 0... | CNCc1cccc(-c2nccs2)c1 | [C][N][C][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][O] | InChI=1S/C11H12N2S/c1-12-8-9-3-2-4-10(7-9)11-13-5-6-14-11/h2-7,12H,8H2,1H3 | |
maybridge-0101-963521188 |
OpenBabel08311118422D
12 13 0 0 0 0 0 0 0 0999 V2000
1.9487 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4487 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7321 1.0000 0.0000 C 0 0 0 0... | Nc1cccc(N2CCCC2)c1 | [N][C][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O] | InChI=1S/C10H14N2/c11-9-4-3-5-10(8-9)12-6-1-2-7-12/h3-5,8H,1-2,6-7,11H2 | |
maybridge-0319-165445564 |
OpenBabel08311118402D
12 13 0 0 0 0 0 0 0 0999 V2000
3.9076 0.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3364 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2024 1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7916 2.0350 0.0000 C 0 0 0 0... | Cc1nc(-c2ccc(Br)s2)cs1 | [C][C][=N][C][Branch1][O][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][=C][S][Ring1][O] | InChI=1S/C8H6BrNS2/c1-5-10-6(4-11-5)7-2-3-8(9)12-7/h2-4H,1H3 | |
maybridge-0417-557123254 |
OpenBabel08311118472D
11 12 0 0 0 0 0 0 0 0999 V2000
2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6831 -0.3090 0.0000 C 0 0 0 0... | Oc1nc2ccc(Cl)cc2o1 | [O][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][#Branch2] | InChI=1S/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10) | |
maybridge-0194-969333779 |
OpenBabel08311118482D
16 17 0 0 0 0 0 0 0 0999 V2000
2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.5000 0.0000 C 0 0 0 0... | O=C(O)c1cscc1Sc1ccc(Cl)cc1 | [O][=C][Branch1][C][O][C][=C][S][C][=C][Ring1][Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | InChI=1S/C11H7ClO2S2/c12-7-1-3-8(4-2-7)16-10-6-15-5-9(10)11(13)14/h1-6H,(H,13,14) | |
maybridge-0194-480831615 |
OpenBabel08311118442D
9 9 0 0 0 0 0 0 0 0999 V2000
0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8090 0.5878 0.0000 C 0 0 0 0... | O=C(O)c1ccc(Br)s1 | [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1] | InChI=1S/C5H3BrO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8) |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.