molecule_id int64 1 2.6k | image stringlengths 12 15 | role stringclasses 2
values | names_alias_set stringlengths 2 1.31k ⌀ | cano_smiles stringlengths 1 764 ⌀ |
|---|---|---|---|---|
1,447 | images/1447.png | host | sP6A | null |
1,450 | images/1450.png | host | P5A-(C3H6SO3) | null |
1,451 | images/1451.png | host | sP5A | null |
1,452 | images/1452.png | molecule | Fluorescein | null |
1,459 | images/1459.png | host | sP7A | null |
1,460 | images/1460.png | molecule | zoledronate | null |
1,461 | images/1461.png | molecule | etidronate | CC(P(=O)([O-])[O-])(P(=O)([O-])[O-])O |
1,462 | images/1462.png | host | P5A-COOH | null |
1,463 | images/1463.png | molecule | tiludronate | null |
1,464 | images/1464.png | molecule | risedronate | null |
1,465 | images/1465.png | molecule | c =
0.0 — 17.0 µM|pamidronate | NCCC(P(=O)(O)O)(P(=O)(O)O)O |
1,466 | images/1466.png | molecule | ibandronate | CCCCCN(CCC(P(=O)(O)O)(P(=O)(O)O)O)C |
1,467 | images/1467.png | molecule | alendronate | null |
1,468 | images/1468.png | molecule | neridronate | null |
1,470 | images/1470.png | molecule | AlPcS4 | null |
1,471 | images/1471.png | molecule | 5, 10, 15, 20-Tetrakis-(4-sulfonatophenyl)-porp... | null |
1,472 | images/1472.png | molecule | RB|rose bengal | Clc1c(Cl)c(Cl)c(c(c1Cl)C(=O)[O-])c1c2-c(oc3c1cc(I)c(c3I)[O-])c(c(=O)c(c2)I)I.[Na+].[Na+] |
1,473 | images/1473.png | molecule | Adenosine triphosphate | null |
1,475 | images/1475.png | molecule | EY | null |
1,476 | images/1476.png | molecule | lysophosphatidic acid | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])O.[Na+].[Na+] |
1,477 | images/1477.png | host | sCx4-6C | null |
1,478 | images/1478.png | host | sCx6-12C | null |
1,486 | images/1486.png | molecule | 4-ammoniumbutanoate|gamma-Aminobutanoate (protonated form) | [NH3+]CCCC(=O)[O-] |
1,487 | images/1487.png | molecule | 5-Aminovaleric acid|5-aminopentanoic acid|5-aminovaleric acid | C(CCN)CC(=O)O |
1,488 | images/1488.png | molecule | 2,4-diaminobutanoate (protonated form)|2,4-diammoniumbutanoate | [NH3+]CCCCC(=O)[O-] |
1,489 | images/1489.png | molecule | 2,6-diammoniumhexanoate | null |
1,490 | images/1490.png | molecule | 5-aminopentanoate|5-azaniumylpentanoate | C(CC[NH3+])CC(=O)[O-] |
1,491 | images/1491.png | molecule | 6-aminohexanoate | null |
1,492 | images/1492.png | molecule | cyclohexane-1,4-diaminium chloride | [NH3+][C@@H]1CC[C@H](CC1)[NH3+].[Cl-].[Cl-] |
1,493 | images/1493.png | molecule | (trimethyl-azaneyl)cyclohexane|1,4-bis(trimethyl-l4-azaneyl)cyclohexane | C[N+]([C@@H]1CC[C@H](CC1)[N+](C)(C)C)(C)C.[I-].[I-] |
1,494 | images/1494.png | molecule | N,N,N-trimethylhexan-1-aminium bromide|Trimethylhexan-1-aminium bromide | CCCCCC[N+](C)(C)C.[Br-] |
1,495 | images/1495.png | molecule | propane-1,3-diaminium chloride | [NH3+]CCC[NH3+].[Cl-].[Cl-] |
1,496 | images/1496.png | molecule | pentane-1,5-diaminium chloride | null |
1,497 | images/1497.png | molecule | N1,N1,N1,N4,N4,N4-hexamethylbutane-1,4-diaminium iodide|hexamethylbutane-1,4-diaminium iodide | C[N+](CCCC[N+](C)(C)C)(C)C.[I-].[I-] |
1,498 | images/1498.png | molecule | N1,N1,N1,N5,N5,N5-hexamethylpentane-1,5-diaminium iodide|hexamethylpentane-1,5-diaminium iodide | C[N+](CCCCC[N+](C)(C)C)(C)C.[I-].[I-] |
1,499 | images/1499.png | molecule | cyclohexanaminium chloride | [NH3+]C1CCCCC1.[Cl-] |
1,500 | images/1500.png | molecule | 6-azaniumylhexylazanium;dichloride|Hexanediamine dihydrochloride|hexane-1,6-diaminium chloride | C(CCC[NH3+])CC[NH3+].[Cl-].[Cl-] |
1,501 | images/1501.png | molecule | Guanidinium | null |
1,502 | images/1502.png | molecule | Methylguanidinium|diaminomethylidene(methyl)azanium | C[NH+]=C(N)N |
1,503 | images/1503.png | molecule | ethylguanidinium | CCNC(=[NH2+])N |
1,508 | images/1508.png | host | SBE7-β-CD | null |
1,509 | images/1509.png | molecule | rimantadine | null |
1,510 | images/1510.png | host | Molecular Tweezer-lithium diphosphate | null |
1,513 | images/1513.png | host | Molecular Tweezer-sodium dimethylphosphonate | null |
1,514 | images/1514.png | host | Molecular Tweezer-sodium disulfonate | null |
1,515 | images/1515.png | host | Molecular Tweezer-sodium diacetate | null |
1,516 | images/1516.png | molecule | (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]propanoic acid|H-Lys-Ala-Ala-OH|KAA | CC(C(=O)NC(C)C(=O)O)NC(=O)C(CCCCN)N |
1,517 | images/1517.png | molecule | H-Lys-Leu-Val-Phe-Phe-OH|KLVFF | NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1ccccc1)C(C)C)CC(C)C)N |
1,518 | images/1518.png | molecule | H-Lys-Lys-Leu-Val-Phe-Phe-OH|KKLVFF | NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1ccccc1)C(C)C)CC(C)C)NC(=O)[C@H](CCCCN)N |
1,520 | images/1520.png | molecule | H-Lys-Lys-Leu-Val-Phe-Phe-Ala-Lys-OH|KKLVFFAK | NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)C)Cc1ccccc1)Cc1ccccc1)C(C)C)CC(C)C)NC(=O)[C@H](CCCCN)N |
1,523 | images/1523.png | host | sCx6-6C | null |
1,525 | images/1525.png | molecule | (2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid|Arginylglycylaspartic acid|RGD | C(CC(C(=O)NCC(=O)NC(CC(=O)O)C(=O)O)N)CN=C(N)N |
1,528 | images/1528.png | molecule | Ac-Lys-OMe|N-acetyl-L-lysine methyl ester hydrochloride|methyl (2S)-2-acetamido-6-aminohexanoate;hydrochloride | CC(=O)NC(CCCCN)C(=O)OC.Cl |
1,529 | images/1529.png | molecule | (2S)-2,6-diaminohexanoic acid;hydrochloride|H-Lys-OH|L-lysine hydrochloride | C(CCN)CC(C(=O)O)N.Cl |
1,530 | images/1530.png | molecule | H-Arg-OMe | null |
1,531 | images/1531.png | molecule | Ac-Arg-OMe|N-acetyl-L-arginine methyl ester hydrochloride|methyl (2S)-2-acetamido-5-(diaminomethylideneamino)pentanoate;hydrochloride | CC(=O)NC(CCCN=C(N)N)C(=O)OC.Cl |
1,532 | images/1532.png | molecule | (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;hydrochloride|H-Arg-OH|L-arginine hydrochloride | C(CC(C(=O)O)N)CN=C(N)N.Cl |
1,534 | images/1534.png | molecule | picoplatin | Cc1ccccn1.[Cl-].[Cl-].[Pt+2].N |
1,537 | images/1537.png | host | ChCx5-12C | null |
1,539 | images/1539.png | host | ChCx4-12C | null |
1,541 | images/1541.png | molecule | L-lysyl-L-lysyl-L-lysyl-L-lysine | NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)CCCCN)NC(=O)[C@H](CCCCN)N |
1,542 | images/1542.png | molecule | cRGDfV | null |
1,544 | images/1544.png | host | sCx5 sodium salt | null |
1,545 | images/1545.png | host | stCx4 sodium salt | null |
1,546 | images/1546.png | molecule | Tb3+|Terbium cation|terbium(3+) | [Tb+3] |
1,548 | images/1548.png | molecule | Dimethylhexane-1,6-diaminium chloride|N1,N6-dimethylhexane-1,6-diaminium chloride | C[NH2+]CCCCCC[NH2+]C.[Cl-].[Cl-] |
1,549 | images/1549.png | molecule | N1,N1,N6,N6-tetramethylhexane-1,6-diaminium chloride|Tetramethylhexane-1,6-diaminium chloride | C[NH+](CCCCCC[NH+](C)C)C.[Cl-].[Cl-] |
1,550 | images/1550.png | molecule | Hexamethylhexane-1,6-diaminium chloride|N1,N1,N1,N6,N6,N6-hexamethylhexane-1,6-diaminium chloride | C[N+](CCCCCC[N+](C)(C)C)(C)C.[Cl-].[Cl-] |
1,551 | images/1551.png | molecule | 1,4-phenylenedimethanaminium chloride | [NH3+]Cc1ccc(cc1)C[NH3+].[Cl-].[Cl-] |
1,552 | images/1552.png | molecule | (1,4-phenylene)bis(trimethylmethanaminium) bromide|1,1'-(1,4-phenylene)bis(N,N,N-trimethylmethanaminium) bromide | C[N+](Cc1ccc(cc1)C[N+](C)(C)C)(C)C.[Br-].[Br-] |
1,553 | images/1553.png | molecule | ARTKQTAY | null |
1,554 | images/1554.png | molecule | ARTK(me3)QTAY|H-ARTK(me3)QTAY-NH2 | NC(=O)CCC(C(=O)NC(C(=O)NC(=O)C(NC(C(=O)N)Cc1ccc(cc1)O)C)C(O)C)NC(=O)C(NC(=O)C(C(O)C)NC(=O)C(NC(=O)C([NH3+])C)CCCNC(=[NH2+])N)CCCC[N+](C)(C)C |
1,555 | images/1555.png | molecule | TARKSTGY | null |
1,556 | images/1556.png | molecule | TARK(me3)STGY | null |
1,557 | images/1557.png | molecule | GGVKKPHY | null |
1,558 | images/1558.png | molecule | GGVK(me3)KPHY|H-GGVK(me3)KPHY-NH2 | [NH3+]CCCCC(C(=O)N1CCCC(=O)C1NC(=O)C(NC(C(=O)N)Cc1ccc(cc1)O)Cc1nc[nH]c1)NC(=O)C(NC(=O)C(C(C)C)NC(=O)CNC(=O)C[NH3+])CCCC[N+](C)(C)C |
1,559 | images/1559.png | host | sCx4-strappedCH2CH2O | null |
1,560 | images/1560.png | host | meso-Cx4-di(OPr)CHOHPO3H2 | null |
1,561 | images/1561.png | molecule | L-Ile | null |
1,563 | images/1563.png | molecule | Cobaltocenium | null |
1,564 | images/1564.png | molecule | Cobaltocene hexafluorophosphate | null |
1,566 | images/1566.png | molecule | diammonium-1,5-pentane chloride | [NH3+]CCCCC[NH3+].[Cl-].[Cl-] |
1,567 | images/1567.png | host | sCX4-di(C2OC2) | null |
1,568 | images/1568.png | host | sCX4-CH2CON(Me)2 | null |
1,569 | images/1569.png | host | sCX4-(C2O-C2) | null |
1,572 | images/1572.png | host | sCX4-CCOOH | null |
1,573 | images/1573.png | host | sCx4-di(CH2COOH) | null |
1,574 | images/1574.png | host | Cx4-CH2COOH | null |
1,575 | images/1575.png | molecule | La3+|Lanthanum cation|lanthanum(3+) | [La+3] |
1,576 | images/1576.png | host | sCx4-CH2-COOH-twisted | null |
1,579 | images/1579.png | molecule | Tetramethylammonium bromide|tetramethylazanium;bromide | C[N+](C)(C)C.[Br-] |
1,580 | images/1580.png | molecule | trans-Merocyanine (protonated) | null |
1,581 | images/1581.png | molecule | trans-Merocyanine | null |
1,582 | images/1582.png | molecule | Hexyltrimethylammonium bromide|hexyl(trimethyl)azanium;bromide | CCCCCC[N+](C)(C)C.[Br-] |
1,583 | images/1583.png | molecule | Octyltrimethylammonium bromide|trimethyl(octyl)azanium;bromide | CCCCCCCC[N+](C)(C)C.[Br-] |
1,584 | images/1584.png | molecule | Decyltrimethylammonium bromide|decyl(trimethyl)azanium;bromide | CCCCCCCCCC[N+](C)(C)C.[Br-] |
1,585 | images/1585.png | molecule | Dodecyltrimethylammonium bromide|dodecyl(trimethyl)azanium;bromide | CCCCCCCCCCCC[N+](C)(C)C.[Br-] |
1,586 | images/1586.png | molecule | Tetradecyltrimethylammonium bromide|trimethyl(tetradecyl)azanium;bromide | CCCCCCCCCCCCCC[N+](C)(C)C.[Br-] |
1,587 | images/1587.png | molecule | Cetrimonium bromide|hexadecyl(trimethyl)azanium;bromide | CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-] |
1,588 | images/1588.png | molecule | Octyldecyltrimethylammonium bromide|Stearyltrimethylammonium Bromide|trimethyl(octadecyl)azanium;bromide | CCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-] |
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