Pubchem CID
int64 28.3M
56.5M
| SMILES
stringlengths 3
1.87k
|
|---|---|
28,303,338 | CC1=C(C=CC(=C1)C2=CN3C=CC=C(C3=N2)N)Cl |
28,303,339 | CC(C)(C)C1=CC=C(C=C1)C2=CN3C=CC=C(C3=N2)N |
28,303,340 | CC1=CC(=C(C=C1)OC)C2=CN3C=CC=C(C3=N2)N |
28,303,341 | C1=CN2C=C(N=C2C(=C1)N)C3=CC(=C(C=C3)Cl)Cl |
28,303,342 | COC1=CC=C(C=C1)C2=CN3C=CC=C(C3=N2)N |
28,303,343 | CCOC1=CC=C(C=C1)C2=CN3C=CC=C(C3=N2)N |
28,303,344 | CCCOC1=CC=C(C=C1)C2=CN3C=CC=C(C3=N2)N |
28,303,345 | CC(C)OC1=CC=C(C=C1)C2=CN3C=CC=C(C3=N2)N |
28,303,346 | COC1=C(C=C(C=C1)C2=CN3C=CC=C(C3=N2)N)OC |
28,303,348 | C1=CN2C=C(N=C2C(=C1)N)C3=CC4=C(C=C3)NC(=O)O4 |
28,303,353 | CN1C(=O)COC2=C1C=C(C=C2)C3=CN4C=CC=C(C4=N3)N |
28,303,354 | CCN1C(=O)COC2=C1C=C(C=C2)C3=CN4C=CC=C(C4=N3)N |
28,303,355 | CC(=O)N1CCC2=C1C=CC(=C2)C3=CN4C=CC=C(C4=N3)N |
28,303,356 | C1C(=O)NC2=C(O1)C=CC(=C2)C3=CN4C=CC=C(C4=N3)N |
28,303,357 | CC1=C(N=C2N1C=CC=C2N)C3=CC=CC=C3 |
28,303,358 | CC1=CC=C(C=C1)C2=C(N3C=CC=C(C3=N2)N)C |
28,303,359 | CC1=C(C=C(C=C1)C2=C(N3C=CC=C(C3=N2)N)C)C |
28,303,360 | CCC1=CC=C(C=C1)C2=C(N3C=CC=C(C3=N2)N)C |
28,303,361 | CC1=C(N=C2N1C=CC=C2N)C3=CC=C(C=C3)C(C)C |
28,303,362 | CC1=C(N=C2N1C=CC=C2N)C3=CC4=C(CCCC4)C=C3 |
28,303,363 | CC1=C(N=C2N1C=CC=C2N)C3=CC=C(C=C3)Br |
28,303,364 | CC1=C(N=C2N1C=CC=C2N)C3=CC=C(C=C3)Cl |
28,303,365 | CC1=C(N=C2N1C=CC=C2N)C3=CC=C(C=C3)F |
28,303,366 | CC1=C(N=C2N1C=CC=C2N)C3=CC=C(C=C3)C4=CC=CC=C4 |
28,303,367 | CC1=C(N=C2N1C=CC=C2N)C3=C(C=C(C=C3)Cl)Cl |
28,303,368 | CC1=C(N=C2N1C=CC=C2N)C3=CC4=CC=CC=C4C=C3 |
28,303,369 | CC1=CC(=C(C=C1)C2=C(N3C=CC=C(C3=N2)N)C)C |
28,303,370 | CC1=C(N=C2N1C=CC=C2N)C3=CC4=C(C=C3)OCCO4 |
28,303,371 | CC1=C(C=CC(=C1)C2=C(N3C=CC=C(C3=N2)N)C)Cl |
28,303,372 | CC1=C(N=C2N1C=CC=C2N)C3=CC=C(C=C3)C(C)(C)C |
28,303,373 | CC1=CC(=C(C=C1)OC)C2=C(N3C=CC=C(C3=N2)N)C |
28,303,374 | CC1=C(N=C2N1C=CC=C2N)C3=CC(=C(C=C3)Cl)Cl |
28,303,375 | CC1=C(N=C2N1C=CC=C2N)C3=CC=C(C=C3)OC |
28,303,376 | CCOC1=CC=C(C=C1)C2=C(N3C=CC=C(C3=N2)N)C |
28,303,377 | CCCOC1=CC=C(C=C1)C2=C(N3C=CC=C(C3=N2)N)C |
28,303,378 | CC1=C(N=C2N1C=CC=C2N)C3=CC=C(C=C3)OC(C)C |
28,303,379 | CC1=C(N=C2N1C=CC=C2N)C3=CC(=CC=C3)OC |
28,303,380 | CC1=C(N=C2N1C=CC=C2N)C3=CC(=C(C=C3)OC)OC |
28,303,382 | CC1=C(N=C2N1C=CC=C2N)C3=CC4=C(C=C3)NC(=O)O4 |
28,303,387 | CC1=C(N=C2N1C=CC=C2N)C3=CC4=C(C=C3)OCC(=O)N4C |
28,303,388 | CCN1C(=O)COC2=C1C=C(C=C2)C3=C(N4C=CC=C(C4=N3)N)C |
28,303,389 | CC1=C(N=C2N1C=CC=C2N)C3=CC4=C(C=C3)N(CC4)C(=O)C |
28,303,390 | CC1=C(N=C2N1C=CC=C2N)C3=CC4=C(C=C3)OCC(=O)N4 |
28,303,391 | CC(C)(C)OC(=O)N1CCN(CC1)C2=C[NH+]=C(C=C2)N |
28,303,393 | CCS(=O)(=O)CC1=CC=C(S1)C(=O)O |
28,303,395 | COC1=C(C=C2C(=C1)N=NN2CC3=CC=C(C=C3)C(=O)O)OC |
28,303,397 | COC1=C(C=C2C(=C1)N=NN2CC3=CC(=CC=C3)C(=O)O)OC |
28,303,399 | COC1=C(C=C2C(=C1)N=NN2CC3=CC=C(O3)C(=O)O)OC |
28,303,401 | CC1=CC2=C(C=C1C)N=C(N2)CCCN |
28,303,405 | CC1=CC2=C(C=C1C)N=C(N2)[C@H](C)N |
28,303,406 | CC1=CC2=C(C=C1C)N=C(N2)C3=CC(=CC=C3)N |
28,303,408 | CC1=CC2=C(C=C1C)N=C(N2)CCCCCCCCCCN |
28,303,410 | CC1=CC2=C(C=C1C)N=C(N2)CCCCCN |
28,303,421 | CC1=CC2=C(C=C1C)N=C(N2)CCNC |
28,303,426 | COC1=C(C=C2C(=C1)NC(=N2)C3=CC(=CC=C3)N)OC |
28,303,427 | COC1=C(C=C2C(=C1)NC(=N2)C3=CC=C(C=C3)N)OC |
28,303,428 | CC1=C(C=C(C=C1)C2=NC3=CC(=C(C=C3N2)OC)OC)N |
28,303,429 | COC1=C(C=C2C(=C1)NC(=N2)CC3=CC=C(C=C3)N)OC |
28,303,431 | COC1=C(C=C2C(=C1)NC(=N2)CCCCCCCCCCN)OC |
28,303,433 | COC1=C(C=C2C(=C1)NC(=N2)CCCCCN)OC |
28,303,443 | COC1=C(C=C2C(=C1)NC(=N2)C3=CC=C(C=C3)CN)OC |
28,303,445 | CNCCC1=NC2=CC(=C(C=C2N1)OC)OC |
28,303,446 | C1=CC=C2C(=C1)N=C(N2CC(=O)[O-])CCC[NH3+] |
28,303,447 | C1=CC=C2C(=C1)N=C(N2CC(=O)O)CCCN |
28,303,457 | C1=CC=C(C=C1)CN2C3=CC=CC=C3N=C2CCCN |
28,303,459 | CC1=CC=C(C=C1)CN2C3=CC=CC=C3N=C2CCCN |
28,303,461 | C1=CC=C2C(=C1)N=C(N2CC3=CC=C(C=C3)Cl)CCCN |
28,303,463 | C1=CC=C(C(=C1)CN2C3=CC=CC=C3N=C2CCCN)Cl |
28,303,465 | C1=CC=C2C(=C1)N=C(N2CC3=C(C=CC=C3Cl)Cl)CCCN |
28,303,467 | C1=CC=C2C(=C1)N=C(N2CC3=CC=C(C=C3)F)CCCN |
28,303,469 | C1=CC=C2C(=C1)N=C(N2CC3=CC=C(C=C3)Br)CCCN |
28,303,471 | C1=CC=C2C(=C1)N=C(N2CC3=CC(=CC=C3)Cl)CCCN |
28,303,473 | C1=CC=C2C(=C1)N=C(N2CC3=C(C=C(C=C3)Cl)Cl)CCCN |
28,303,474 | C1=CC=C2C(=C1)N=C(N2CC3=CC=C(C=C3)C(=O)[O-])CCC[NH3+] |
28,303,475 | C1=CC=C2C(=C1)N=C(N2CC3=CC=C(C=C3)C(=O)O)CCCN |
28,303,477 | C1=CC=C2C(=C1)C=CC=C2CN3C4=CC=CC=C4N=C3CCCN |
28,303,479 | C1=CC=C2C(=C1)N=C(N2CC3=C(C=CC=C3Cl)F)CCCN |
28,303,481 | C1=CC=C(C(=C1)CN2C3=CC=CC=C3N=C2CCCN)F |
28,303,483 | CC1=CC=CC=C1CN2C3=CC=CC=C3N=C2CCCN |
28,303,485 | C1=CC=C2C(=C1)N=C(N2CC3=CC=C(C=C3)[N+](=O)[O-])CCCN |
28,303,487 | C1=CC=C2C(=C1)N=C(N2CC3=CC(=C(C=C3)Cl)Cl)CCCN |
28,303,489 | CC(C)C1=CC=C(C=C1)CN2C3=CC=CC=C3N=C2CCCN |
28,303,491 | CC(C)(C)C1=CC=C(C=C1)CN2C3=CC=CC=C3N=C2CCCN |
28,303,492 | C1=CC=C2C(=C1)N=C(N2CC3=CC(=CC=C3)C(=O)[O-])CCC[NH3+] |
28,303,493 | C1=CC=C2C(=C1)N=C(N2CC3=CC(=CC=C3)C(=O)O)CCCN |
28,303,495 | C1=CC=C(C(=C1)CN2C3=CC=CC=C3N=C2CCCN)C#N |
28,303,497 | C=CCN1C2=CC=CC=C2N=C1CCCN |
28,303,499 | CCCN1C2=CC=CC=C2N=C1CCCN |
28,303,501 | CCCCN1C2=CC=CC=C2N=C1CCCN |
28,303,503 | CCCCCN1C2=CC=CC=C2N=C1CCCN |
28,303,505 | CCCCCCN1C2=CC=CC=C2N=C1CCCN |
28,303,507 | C1=CC=C(C=C1)CCN2C3=CC=CC=C3N=C2CCCN |
28,303,509 | C1=CC=C2C(=C1)N=C(N2CC#N)CCCN |
28,303,511 | CC(C)CCN1C2=CC=CC=C2N=C1CCCN |
28,303,513 | CC(C)CN1C2=CC=CC=C2N=C1CCCN |
28,303,515 | C1=CC=C(C=C1)CCCN2C3=CC=CC=C3N=C2CCCN |
28,303,516 | C1=CC=C2C(=C1)N=C(N2CCC(=O)[O-])CCC[NH3+] |
28,303,517 | C1=CC=C2C(=C1)N=C(N2CCC(=O)O)CCCN |
28,303,519 | CC1=CC(=CC=C1)OCCN2C3=CC=CC=C3N=C2CCCN |
28,303,521 | CC1=CC=C(C=C1)OCCN2C3=CC=CC=C3N=C2CCCN |
Subsets and Splits