chem_comp_id
stringlengths 1
13
| smiles
stringlengths 1
2.05k
⌀ | inchikey
stringlengths 0
27
⌀ | lig_idx
int64 0
997k
⌀ |
|---|---|---|---|
0M9
|
CCCNCC(P(=O)(O)O)P(=O)(O)O
|
YFFJUBPLIKXHAO-UHFFFAOYSA-N
| 400
|
0MA
|
CC1(C[C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2(C=C1)C(=O)O)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C
|
WZHVXLHLQLNEQU-LLICELPBSA-N
| 401
|
0MC
|
CC[C@@H]1CCCC[C@]1(C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc3ccc(c(c3)OC)OC)c4cccc(c4)OCC(=O)O)O
|
JLRDMSUQFUWACS-XACWCOMZSA-N
| 402
|
0MD
|
CC[C@H]1CCCC[C@@]1(C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc3ccc(c(c3)OC)OC)c4cccc(c4)OCC(=O)O)O
|
JLRDMSUQFUWACS-RORDBKJESA-N
| 403
|
0MJ
|
Cc1ccc(cc1)S(=O)(=O)N[C@@H]2C[C@@H](CNC2)C(=O)NCC3c4ccccc4Oc5c3cccc5
|
SOEKUZSTSXYGKH-VQTJNVASSA-N
| 404
|
0MN
|
COc1cccc(c1)OCC(=O)Nc2ccc(cc2)c3nc4ccccc4s3
|
FYJKPCFYYJGKDO-UHFFFAOYSA-N
| 405
|
0MO
|
CCCCOc1cc(ccc1OC)C[C@@H]2CNC(=O)N2
|
PDMUULPVBYQBBK-GFCCVEGCSA-N
| 406
|
0MP
|
CC(=O)N[C@@H](Cc1ccc(cc1)F)[C@@H](CN[C@H]2CC3(CCC3)Oc4c2cc(cn4)CC(C)(C)C)O
|
FBJQDUYQPYABBR-CCDWMCETSA-N
| 407
|
0MQ
|
C1CCC(CC1)NCC(P(=O)(O)O)P(=O)(O)O
|
OAHUDYBQKIUBMC-UHFFFAOYSA-N
| 408
|
0MT
|
c1ccc(cc1)c2c3c([nH]n2)C(=O)N([C@@H]3c4ccc(cc4)[N+](=O)[O-])c5ccc(cc5)C(=O)O
|
FAPWESYGTXHTQV-JOCHJYFZSA-N
| 409
|
0MV
|
c1ccc2c(c1)c(c[nH]2)C[C@H]3C(=O)Nc4ccccc4C(=O)N3
|
AQDZAHJUWYRHGM-INIZCTEOSA-N
| 410
|
0MW
|
CCCCCCNCC(P(=O)(O)O)P(=O)(O)O
|
QDLXIUDMSHZYCG-UHFFFAOYSA-N
| 411
|
0MX
|
c1cc(cc(c1)Cl)S(=O)(=O)Nc2ccc(cc2)c3ccc4c(c3)c(n[nH]4)NC(=O)c5ccco5
|
LBIIPAPYSBCHHH-UHFFFAOYSA-N
| 412
|
0MY
|
c1cc(cc(c1)Cl)S(=O)(=O)Nc2ccc(cc2)c3ccc4c(c3)c(n[nH]4)N
|
AZLVHYHHBLHABI-UHFFFAOYSA-N
| 413
|
0N0
|
Cc1ccc(cc1)S(=O)(=O)N[C@@H]2C[C@@H](CNC2)C(=O)NCC3(c4ccccc4Oc5c3cccc5)CCCCOC
|
LBPUIWQYAGTBDC-LOSJGSFVSA-N
| 414
|
0N1
|
Cc1cc2cc(c1)C(=O)N[C@@H](COC/C=C/C[C@@H](NC2=O)c3ccccc3)[C@@H](CNCc4cccc(c4)C(C)C)O
|
BEGCWPHKTGGGNN-HOQOQLLYSA-N
| 415
|
0N2
|
C[C@@H]1[C@@H]([C@H](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)N)O
|
CEQVCLWWGAYCPR-RIBQXPMZSA-N
| 416
|
0N3
|
B(CNS(=O)(=O)Cc1cccc(c1)C(=O)O)(O)O
|
AHCSCYIPIIBZTG-UHFFFAOYSA-N
| 417
|
0N4
|
B(CNS(=O)(=O)c1ccc(cc1)c2[nH]nnn2)(O)O
|
SHNAIZGISNDQJQ-UHFFFAOYSA-N
| 418
|
0N5
|
COc1cc2c(cc1O)ncnc2Nc3ccc(cc3)NC(=O)c4ccccc4
|
FRAOYGZBTRQIIP-UHFFFAOYSA-N
| 419
|
0N6
|
c1cc(cc(c1)C#N)CC(C(=O)N2CCCC2)NS(=O)(=O)c3ccc4c(c3)CCNC4
|
WWKTZMSNGFQJAG-UHFFFAOYSA-N
| 420
|
0N8
|
c1ccc(cc1)CN2CCC(CC2)(Cc3ccc(cc3)Cl)C(=O)/C=C(/C(=O)O)\O
|
DGJZJCIAWLMRBY-ZHZULCJRSA-N
| 421
|
0NA
|
B(CNS(=O)(=O)c1ccc(nc1)c2[nH]nnn2)(O)O
|
HHNYNQPNDNBATH-UHFFFAOYSA-N
| 422
|
0NB
|
B(CNS(=O)(=O)c1ccc(c(c1)Cl)c2[nH]nnn2)(O)O
|
PFJLILKXTJECEF-UHFFFAOYSA-N
| 423
|
0ND
|
B(CNS(=O)(=O)c1ccc(cc1Cl)c2[nH]nnn2)(O)O
|
NTFXGXIWMYOTKN-UHFFFAOYSA-N
| 424
|
0NE
|
B(CNS(=O)(=O)c1ccc(cc1C(F)(F)F)c2[nH]nnn2)(O)O
|
KJEUORQIESDSSV-UHFFFAOYSA-N
| 425
|
0NF
|
CC(C)(c1cc(cc(c1)NC(=O)[C@H]2CCc3ccc(cc3C2)Oc4ccnc5c4CCC(=O)N5)C(F)(F)F)N
|
NHVJQLRLGGPUJY-KRWDZBQOSA-N
| 426
|
0NG
|
B(CNS(=O)(=O)CCl)(O)O
|
DYDOICABPAYWAK-UHFFFAOYSA-N
| 427
|
0NH
|
CC1(CCN(CC1)S(=O)(=O)C)n2cnc3c2c4cc[nH]c4nc3
|
NWNODCMQDYQNDW-UHFFFAOYSA-N
| 428
|
0NJ
|
COc1ccc2c(c1)sc(n2)c3ccccc3F
|
PPGLEUILAOUYQO-UHFFFAOYSA-N
| 429
|
0NL
|
CC(C)(C)OC(=O)N[C@@H]1CC[C@H](C1)n2cnc3c2c4cc[nH]c4nc3
|
GAVWHEZXKOVIQY-VXGBXAGGSA-N
| 430
|
0NM
|
C(#N)O
|
XLJMAIOERFSOGZ-UHFFFAOYSA-N
| 431
|
0NN
|
c1ccc(cc1)CN2CCC[C@@H]2C(=O)NCCCN3CCC4(CC3)c5ccccc5CO4
|
MAKMQGKJURAJEN-RUZDIDTESA-N
| 432
|
0NP
|
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)N=[N+]=N)F
|
YRIDFNZYEULFDH-XVFCMESISA-O
| 433
|
0NQ
|
CCO[P@@]1(=O)c2cc(ccc2NC(=N1)C3=C([C@@H](N(C3=O)CCC(C)(C)C)C(C)(C)C)O)NS(=O)(=O)C
|
FKLYVKZFUGOUQH-GOKJBEJGSA-N
| 434
|
0NR
|
COC(=O)C1=C(C(=O)c2cccnc2N1c3ccccc3)Cc4ccc(cc4)C(=O)NC5[C@@H]6CC7C[C@H]5CC(C6)(C7)N
|
OVPCOPWFTZDTCI-TYZPWGGLSA-N
| 435
|
0NS
|
CN1Cc2cc(ccc2NC1=O)NS(=O)(=O)c3ccccc3OC
|
TXZPMHLMPKIUGK-UHFFFAOYSA-N
| 436
|
0NT
|
CC(C)N1CCC[C@H]1C(=O)N2CCC(CC2)n3cnc4c3c5cc[nH]c5nc4
|
XDHQVHVOFHWRNB-SFHVURJKSA-N
| 437
|
0NU
|
c1c[nH]c2c1c3c(cn2)ncn3C4CCCN(C4)C(=O)CC#N
|
XTKGOBBIBUQFHY-UHFFFAOYSA-N
| 438
|
0NV
|
c1ccc(cc1)CN2CCC(CC2)n3cnc4c3c5cc[nH]c5nc4
|
WKWXJWGOAKGEEM-UHFFFAOYSA-N
| 439
|
0O2
|
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N
|
KCPMACXZAITQAX-UUOKFMHZSA-N
| 440
|
0O3
|
C=C(CCOP(=O)(O)OP(=O)(O)O)CO
|
DFMXRQRICFHJAS-UHFFFAOYSA-N
| 441
|
0O4
|
c1ccc2c(c1)ccnc2c3ccc(cc3)C(=O)NCCN4CCOCC4
|
JZHDIGBWZULPFR-UHFFFAOYSA-N
| 442
|
0O5
|
Cc1cc2ccccc2c(n1)c3ccc(cc3)C(=O)NCCN4CCOCC4
|
TUUADNJAZQZKLA-UHFFFAOYSA-N
| 443
|
0O6
|
CC[C@@H](C(=O)N[C@H]1[C@H](CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@@H](c3ccccc3)c4cn(nn4)CCCCc5ccc(cc5)CCCCn6cc(nn6)[C@H](c7ccccc7)NC(=O)[C@@H]8CC[C@H]9N8C(=O)[C@H]([C@H](CC9)CO)NC(=O)[C@H](CC)NC)CO)NC
|
XKEIDWZKJDOBEL-OKDMWEIPSA-N
| 444
|
0O7
|
CCc1ccc(cc1)c2ccc3c(c2)-c4c(c[nH]n4)S(=O)(=O)N3C
|
ISXAVIPPPMJTPN-UHFFFAOYSA-N
| 445
|
0O8
|
CCCCCCCCCCCCCCCCCCO[P@@](=O)(O)OC1CC[N+](CC1)(C)C
|
SZFPYBIJACMNJV-UHFFFAOYSA-O
| 446
|
0O9
|
CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)O[C@H]1[C@H](C[C@@H]([C@H]([C@H]1O)O)O)OCC(C)C)OC
|
QABIGYPSJDBBMK-IRTCKRRLSA-N
| 447
|
0OA
|
CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1C(CC(C(C1O)O)O)OCC2CCCCC2)OC
|
WBYCFPKMFURULR-UHFFFAOYSA-N
| 448
|
0OC
|
CN(C)S(=O)(=O)c1ccsc1
|
ULWLGURUKSRLMX-UHFFFAOYSA-N
| 449
|
0OE
|
c1cc(cc(c1)Cl)c2c(cn[nH]2)c3nc4cc(ccc4n3CCCn5ccnc5)c6ccc(cc6)C(=O)O
|
LGXPZODGTPYYBU-UHFFFAOYSA-N
| 450
|
0OH
|
c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@]4([C@@H]3C4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
|
ZDQTYRSOYYLILG-VXDIOVFMSA-N
| 451
|
0OJ
|
c1nc(c2c(n1)n(cn2)[C@]34C[C@H]3[C@@H]([C@H](C4)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N
|
DNBZILMJAUSGHT-QZOVBDONSA-N
| 452
|
0OK
|
c1ccc(cc1)N2C=Nc3ccccc3C2=O
|
WAIHFZPSLVDBRV-UHFFFAOYSA-N
| 453
|
0OL
|
c1ccc(cc1)C(=O)N2CCCCC2
|
YXTROGRGRSPWKL-UHFFFAOYSA-N
| 454
|
0OM
|
c1ccc(cc1)COC(=O)c2cccnc2
|
KVYGGMBOZFWZBQ-UHFFFAOYSA-N
| 455
|
0ON
|
c1ccc(cc1)NC(=O)c2cccnc2
|
NYQXIOZBHWFCBU-UHFFFAOYSA-N
| 456
|
0OO
|
c1ccc(cc1)Oc2cccc(c2)CO
|
KGANAERDZBAECK-UHFFFAOYSA-N
| 457
|
0OP
|
c1ccc(cc1)COc2cccc(c2)CO
|
AFKLSWIRJUJWKY-UHFFFAOYSA-N
| 458
|
0OQ
|
c1cc(ccc1C(=O)N2C[C@@H]3C[C@H](C2)C4=CC=CC(=O)N4C3)C(F)(F)F
|
FENJYCPCZAMGTO-GXTWGEPZSA-N
| 459
|
0OR
|
CC(C)(COP(=O)(O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)N)O
|
GAYRHYNVDBMBQF-ZETCQYMHSA-N
| 460
|
0OS
|
COc1ccc(cc1OC)CC[C@@H](c2cccc(c2)OCC(=O)O)OC(=O)[C@@H]3CCCCN3S(=O)(=O)c4cc(cc(c4)Cl)Cl
|
AOMAGJKZRYWVSR-SVBPBHIXSA-N
| 461
|
0OT
|
CCOc1c(cc(cc1Br)Br)CNCCCNC2=CC(=O)c3ccccc3N2
|
IAGLKMDFSLVFID-UHFFFAOYSA-N
| 462
|
0OU
|
c1ccc2c(c1)C(=O)C=C(N2)NCCCNCc3cc(cc(c3)Cl)Cl
|
DOYVWGPTNKAQGR-UHFFFAOYSA-N
| 463
|
0OY
|
c1cc(ccc1C(=O)N2CCOCC2)O
|
GJHYHTYGGHFYNN-UHFFFAOYSA-N
| 464
|
0P2
|
B([C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)(O)O
|
WMMGWXIYADLQHX-OBJOEFQTSA-N
| 465
|
0P4
|
c1ccc2c(c1)[nH]c(n2)NCCCNCc3cc(cc(c3)Cl)Cl
|
ZITVWTWUGXKZFV-UHFFFAOYSA-N
| 466
|
0P5
|
COc1ccc(c(c1)Cl)Oc2cc(nc(n2)N3CCNC(=O)C3)NCc4[nH]c5ccccc5n4
|
CWWLCYZCSRQXMN-UHFFFAOYSA-N
| 467
|
0P6
|
c1cc2ccc(nc2c(c1)O)N
|
UFVLIVCXTIGACT-UHFFFAOYSA-N
| 468
|
0P8
|
COc1c(cc(cc1Br)Br)CNCCCNC2=CC(=O)c3ccccc3N2
|
YDCWHIAOHSUPCM-UHFFFAOYSA-N
| 469
|
0PA
|
C1CCC(C1)CC(=O)O
|
YVHAIVPPUIZFBA-UHFFFAOYSA-N
| 470
|
0PC
|
C[C@@H](C(=O)CCl)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2
|
YAWCSFNDFRSZKD-YJBOKZPZSA-N
| 471
|
0PF
|
CCc1ccc(cc1)c2ccc3c(c2)-c4c(cnn4CC)S(=O)(=O)N3C
|
LWMFYSSKMYKGNI-UHFFFAOYSA-N
| 472
|
0PL
|
Cn1c2ccc(cc2nn1)[C@@H](CC(=O)O)c3ccc(c(c3)CN(C)S(=O)(=O)c4ccccc4)Cl
|
NICLDNFOUWEYPY-FQEVSTJZSA-N
| 473
|
0PO
|
CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@@]2CC[C@H](C[C@H]2C(=O)NC(C)(C)C)SCc3cccnc3)O)NC(=O)c4ccc5ccccc5n4
|
IMPWGYVYFQPDFN-SZNOJMITSA-N
| 474
|
0PP
|
CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H]([C@@H](C)O)NC(=O)c2ccc3ccccc3n2)O)C(C)(C)C
|
LUQGXGNLGWQNMB-BJPNTFJISA-N
| 475
|
0PQ
|
c1ccc(cc1)C[C@H](C[P@@](=O)([C@H](Cc2ccccc2)N)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)O
|
XNPYGVCNHOXQRJ-DSNGMDLFSA-N
| 476
|
0PR
|
Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](Cc2ccc(cc2)O)C(=O)O)O
|
AGEIFYRIXWJCET-HNNXBMFYSA-N
| 477
|
0PX
|
CC(C)[C@H](C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)N)NC(=O)c2ccc3ccccc3n2)O)C(=O)NCC(C)(C)C
|
YFPJVAMWHSOWMB-JSRHHAARSA-N
| 478
|
0PY
|
c1ccncc1
|
JUJWROOIHBZHMG-UHFFFAOYSA-N
| 479
|
0PZ
|
CCCC[C@@H]1CO1
|
WHNBDXQTMPYBAT-ZCFIWIBFSA-N
| 480
|
0Q1
|
Cc1c(c(on1)C)c2ccc3c(c2)[C@@](CC3)(c4ccccc4)O
|
SEOJJNHYXOQNOZ-HXUWFJFHSA-N
| 481
|
0Q2
|
Cc1nc2cnc3c(c2n1[C@@H]4CCC[C@H](C4)O)CC=N3
|
IWJKSSOUXRKEPE-GHMZBOCLSA-N
| 482
|
0Q4
|
CCCC[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=[NH2+])N)N
|
SGWAZUZKMXHYMB-UQGDEETHSA-O
| 483
|
0Q5
|
CCCCc1c(c(nn1c2ccccc2)CO)c3ccc(cc3C(=O)N4CCc5ccccc5C4)C(=O)NS(=O)(=O)CC[Si](C)(C)C
|
KDMMHDWLRNJPDK-UHFFFAOYSA-N
| 484
|
0QA
|
CN(CCCC(=O)c1cccnc1)N=O
|
FLAQQSHRLBFIEZ-UHFFFAOYSA-N
| 485
|
0QE
|
CCl
|
NEHMKBQYUWJMIP-UHFFFAOYSA-N
| 486
|
0QF
|
CCS[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@H]([C@H](CC(C)C)O)O)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N3CCOCC3
|
KJPRBAWNGKPDKH-WKEJTYEPSA-N
| 487
|
0QI
|
CC(C)C[C@H](CS)C(=O)N[C@@H](Cc1ccc(cc1)OC)C(=O)O
|
PRPWYZNFKBFGFI-HIFRSBDPSA-N
| 488
|
0QJ
|
CC(C)(C)c1ccc(cc1)NC(=O)NCCCN(C)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
|
DHTNDMXCZIAPMX-ZDXOVATRSA-N
| 489
|
0QK
|
CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3ccc4c3ncnc4N)O)O
|
WXRGFPHDRFQODR-ICLZECGLSA-N
| 490
|
0QR
|
c1cc(nc(c1)NS(=O)(=O)c2ccc(cc2)F)N
|
RMLZUMIBXDAAKA-UHFFFAOYSA-N
| 491
|
0QS
|
CC(C)(C)S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N[C@@H](CC3CCCCC3)C(C(C(=O)NCCN4CCOCC4)(F)F)(O)O
|
RRJUDVVMLCYZDV-DTXPUJKBSA-O
| 492
|
0QV
|
c1ccc2c(c1)c(c[nH]2)C(=S)N3CCC(CC3)O
|
VTQVMVULAOZKHG-UHFFFAOYSA-N
| 493
|
0QW
|
c1ccc(c(c1)C(=S)N2CCCC2)O
|
QIKLOVZAPGSYNO-UHFFFAOYSA-N
| 494
|
0QX
|
c1ccc2c(c1)c(c[nH]2)Cc3[nH]c4ccncc4n3
|
IYXGZEZOEUQOLV-UHFFFAOYSA-N
| 495
|
0QY
|
c1ccc2c(c1)c(c[nH]2)Cc3[nH]c4ccc(cc4n3)NC(=O)[C@@H]5CCCN5
|
FSUGJBWDOIVSMH-SFHVURJKSA-N
| 496
|
0R0
|
c1ccc(c(c1)C#N)O
|
CHZCERSEMVWNHL-UHFFFAOYSA-N
| 497
|
0R1
|
c1ccc2c(c1)cno2
|
KTZQTRPPVKQPFO-UHFFFAOYSA-N
| 498
|
0R2
|
CC[C@@H](C(=O)OC(C)(C)C)N1[C@@H]([C@H](C[C@@H](C1=O)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl
|
ZEMLYWMOSZRCQL-UWSZBUKDSA-N
| 499
|
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