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 ⌀ |
|---|---|---|---|---|
1,589 | images/1589.png | molecule | [2,2'-bipyridin]-5-amine | null |
1,590 | images/1590.png | molecule | 4-(2-pyridyl)aniline|4-pyridin-2-ylaniline | C1=CC=NC(=C1)C2=CC=C(C=C2)N |
1,591 | images/1591.png | molecule | Tetrakis(pyridin-4-ylsulfanyl)-phthalocyaninato zinc(II)|Tetrakis(pyridin-4-ylsulfanyl)-phthalocyaninato... | C[N+](C=C1)=CC=C1SC2=CC(C(C=C2)=C3N=C(C4=C5C=CC(SC6=CC=[N+](C)C=C6)=C4)[N+]7=C5N=C8C(C=C(SC9=CC=[N+](C)C=C9)C=C%10)=C%10C%11=NC%12=[N+]%13[Zn-2](N3%14)7N8%11)=C%14N=C%13C%15=C%12C=C(SC%16=CC=[N+](C)C=C%16)C=C%15 |
1,592 | images/1592.png | molecule | Gadolinium ion|Gadolinium(3+)|gadolinium(3+) | [Gd+3] |
1,593 | images/1593.png | molecule | Zinc cation|Zn2+|zinc(2+) | [Zn+2] |
1,594 | images/1594.png | molecule | Europium(3+)|europium(3+) | [Eu+3] |
1,596 | images/1596.png | molecule | 1-Adamantylammonium chloride|1-adamantylazanium;chloride | C1C2CC3CC1CC(C2)(C3)[NH3+].[Cl-] |
1,597 | images/1597.png | molecule | 1-Acetamidonaphthalene|1-acetamidonaphthalene|N-naphthalen-1-ylacetamide | CC(=O)NC1=CC=CC2=CC=CC=C21 |
1,598 | images/1598.png | molecule | 1-Adamantane acetate|1-Adamantane acetate potassium salt | [O-]C(=O)CC12C[C@@H]3C[C@H](C2)C[C@H](C1)C3.[K+] |
1,599 | images/1599.png | molecule | 3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one|Phenolphthalein | C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O |
1,601 | images/1601.png | molecule | 1-adamantane carboxylate | O=C([O-])C12C[C@@H]3C[C@H](C1)C[C@H](C2)C3 |
1,602 | images/1602.png | molecule | Urea | null |
1,603 | images/1603.png | molecule | 2-Adamantylamine hydrochloride|adamantan-2-amine;hydrochloride | C1C2CC3CC1CC(C2)C3N.Cl |
1,604 | images/1604.png | molecule | 4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;trihydrochloride|Hoechst Dye 33258|Pibenzimol HCl | CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)C6=CC=C(C=C6)O.Cl.Cl.Cl |
1,605 | images/1605.png | molecule | Piperazine | null |
1,606 | images/1606.png | molecule | 1,4-Diazepane|1,4-diazepane|Homopiperazine | C1CNCCNC1 |
1,607 | images/1607.png | molecule | 1,5-diazacyclooctane|1,5-diazocane | C1CNCCCNC1 |
1,609 | images/1609.png | molecule | p-Nitrobenzyltrimethylammonium | C[N+](C)(C)CC1=CC=C([N+]([O-])=O)C=C1 |
1,610 | images/1610.png | host | Au-Cx5P-PTA | null |
1,611 | images/1611.png | host | Cx4P-bis(Ph-CCH) | null |
1,612 | images/1612.png | molecule | TBACl|Tetrabutylammonium chloride|tetrabutylazanium;chloride | CCCC[N+](CCCC)(CCCC)CCCC.[Cl-] |
1,613 | images/1613.png | molecule | Methyltrioctylammonium chloride | null |
1,614 | images/1614.png | host | Cx4R-C5 | null |
1,615 | images/1615.png | host | Cx4R-C2 | null |
1,616 | images/1616.png | molecule | 2-hydroxyethyl(trimethyl)azanium|Choline | C[N+](C)(C)CCO |
1,617 | images/1617.png | molecule | (3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate|L-carnitine | C[N+](C)(C)CC(CC(=O)[O-])O |
1,618 | images/1618.png | molecule | 2-carbamoyloxyethyl(trimethyl)azanium|Carbamylcholine | C[N+](C)(C)CCOC(=O)N |
1,620 | images/1620.png | molecule | Phenyltrimethylammonium|trimethyl(phenyl)azanium | C[N+](C)(C)C1=CC=CC=C1 |
1,621 | images/1621.png | molecule | Acetylthiocholine | null |
1,622 | images/1622.png | molecule | 3,3-dimethylbutan-2-yloxy(methyl)phosphinic acid|Pinacolyl methylphosphonic acid | CC(C(C)(C)C)OP(=O)(C)O |
1,623 | images/1623.png | molecule | 1-[ethoxy(methyl)phosphoryl]oxyethane|Diethyl methylphosphonate | CCOP(=O)(C)OCC |
1,624 | images/1624.png | molecule | Diisopropyl methylphosphonate | null |
1,625 | images/1625.png | molecule | Soman | null |
1,626 | images/1626.png | molecule | 6-amino hexanoic acid|6-aminohexanoic acid | C(CCC(=O)O)CCN |
1,627 | images/1627.png | molecule | 8-amino octanoic acid|8-aminooctanoic acid | C(CCCC(=O)O)CCCN |
1,629 | images/1629.png | molecule | gly-l-asn | null |
1,630 | images/1630.png | molecule | (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoic acid|L-Leu-L-Phe|l-leucyl-l-phenylalanine | CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N |
1,632 | images/1632.png | molecule | Gly-L-His | null |
1,633 | images/1633.png | molecule | Glutathione | null |
1,634 | images/1634.png | molecule | dl-Leu-Gly-dl-Phe | null |
1,635 | images/1635.png | host | sMeCx4 | null |
1,636 | images/1636.png | host | sMeCx5 | null |
1,637 | images/1637.png | molecule | Succinylcholine|trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium | C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C |
1,638 | images/1638.png | host | Cx4R [4-] | null |
1,639 | images/1639.png | molecule | 11-aminoundecanoic acid | C(CCCCCN)CCCCC(=O)O |
1,640 | images/1640.png | molecule | 2-[(2-amino-3-phenylpropanoyl)amino]acetic acid|L-Phe-Gly|Phenylalanylglycine | C1=CC=C(C=C1)CC(C(=O)NCC(=O)O)N |
1,641 | images/1641.png | molecule | 2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid|Tyr-gly|Tyrosyl-Glycine | C1=CC(=CC=C1CC(C(=O)NCC(=O)O)N)O |
1,643 | images/1643.png | molecule | 2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetic acid|Trp-Gly|Tryptophyl-Glycine | C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NCC(=O)O)N |
1,645 | images/1645.png | molecule | Tetraethylammonium bromide | null |
1,647 | images/1647.png | molecule | Al3+|Aluminum cation|aluminum(3+) | [Al+3] |
1,649 | images/1649.png | molecule | Gallium cation|gallium(3+) | [Ga+3] |
1,650 | images/1650.png | host | Bn12BU | null |
1,653 | images/1653.png | molecule | bis(acetoxy)iodate(I) | CC(O[I-]OC(C)=O)=O |
1,654 | images/1654.png | host | sCx4 | null |
1,655 | images/1655.png | molecule | Tetrabutylammonium methanesulfonate|methanesulfonate;tetrabutylazanium | CCCC[N+](CCCC)(CCCC)CCCC.CS(=O)(=O)[O-] |
1,656 | images/1656.png | molecule | bis(3-phenylpropanoyloxy)iodate(I) | null |
1,657 | images/1657.png | molecule | bis(5-(4-((trityloxy)methyl)-1H-1,2,3-triazol-1-yl)pentanoyloxy)iodate(I)|trityl triazole iodane | O=C(O[I]OC(=O)CCCCn1nnc(c1)COC(c1ccccc1)(c1ccccc1)c1ccccc1)CCCCn1nnc(c1)COC(c1ccccc1)(c1ccccc1)c1ccccc1 |
1,661 | images/1661.png | molecule | Co 2+|Cobalt(2+)|cobalt(2+) | [Co+2] |
1,662 | images/1662.png | molecule | Ni 2+|Nickel(2+)|nickel(2+) | [Ni+2] |
1,663 | images/1663.png | molecule | Copper cation|Cu2+|copper(2+) | [Cu+2] |
1,664 | images/1664.png | molecule | (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid|Baicalin | C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O |
1,665 | images/1665.png | molecule | Gly-Trp|Glycyl-dl-Tryptophan | NCC(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2 |
1,666 | images/1666.png | molecule | 2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid|Glycyltyrosine | C1=CC(=CC=C1CC(C(=O)O)NC(=O)CN)O |
1,667 | images/1667.png | molecule | 2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid|Gly-Phe|Glycyl-phenylalanine | C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CN |
1,668 | images/1668.png | molecule | L-Leu-L-Trp | null |
1,669 | images/1669.png | molecule | L-Leu-L-Val | null |
1,670 | images/1670.png | molecule | 2,4,6-triphenylpyrylium tetrafluoroborate | null |
1,671 | images/1671.png | molecule | Morin | null |
1,672 | images/1672.png | molecule | Trimebutine maleate | null |
1,673 | images/1673.png | molecule | Ferroceneacroboxylate | [][Fe][].[O-]C(c1cccc1)=O.c2cccc2 |
1,674 | images/1674.png | molecule | 2-naphtalenecarboxylate | [O-]C(=O)c1ccc2c(c1)cccc2 |
1,676 | images/1676.png | molecule | 1-adamantyltrimethylammonium | C[N+](C12C[C@@H]3C[C@H](C2)C[C@H](C1)C3)(C)C |
1,678 | images/1678.png | molecule | 2-((1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl)acetate|bicyclo[2.2.1]heptan-2-yl)acetate | [O-]C(=O)C[C@H]1C[C@@H]2C[C@H]1CC2 |
1,679 | images/1679.png | molecule | Cyclopentanol|cyclopentanol | C1CCC(C1)O |
1,680 | images/1680.png | molecule | Cyclobutanol|cyclobutanol | C1CC(C1)O |
1,681 | images/1681.png | molecule | Cycloheptanol|cycloheptanol | C1CCCC(CC1)O |
1,682 | images/1682.png | molecule | Cyclooctanol|cyclooctanol | C1CCCC(CCC1)O |
1,684 | images/1684.png | molecule | 2-Methylpropanoate|2-methylpropanoate | CC(C)C(=O)[O-] |
1,685 | images/1685.png | molecule | (+/-)-2-methylbutanoate | null |
1,686 | images/1686.png | molecule | Pentanoate|pentanoate | CCCCC(=O)[O-] |
1,687 | images/1687.png | molecule | Hexanoate|hexanoate | CCCCCC(=O)[O-] |
1,688 | images/1688.png | molecule | trans-3-hexenoate | null |
1,689 | images/1689.png | molecule | trans-2-hexenoate | [O-]C(=O)/C=C/CCC |
1,690 | images/1690.png | molecule | Heptanoate|heptanoate | CCCCCCC(=O)[O-] |
1,691 | images/1691.png | molecule | 6-heptenoate | C=CCCCCC(=O)[O-] |
1,692 | images/1692.png | molecule | Octanoate|octanoate | CCCCCCCC(=O)[O-] |
1,698 | images/1698.png | molecule | Butanoate | [O-]C(=O)CCC |
1,699 | images/1699.png | molecule | N-methylbutan-1-aminium | CCCC[NH2+]C |
1,700 | images/1700.png | molecule | 1-methylbutylammonium | CCCC([NH3+])C |
1,701 | images/1701.png | molecule | N-Methylhexylammonium | null |
1,702 | images/1702.png | molecule | 1-Methylhexylammonium | CCCCCC([NH3+])C |
1,704 | images/1704.png | molecule | Benzoate|benzoate | C1=CC=C(C=C1)C(=O)[O-] |
1,706 | images/1706.png | molecule | 3-phenylbutanoate | CC(CC(=O)[O-])C1=CC=CC=C1 |
1,707 | images/1707.png | molecule | 4-Phenylbutanoate | [O-]C(=O)CCCc1ccccc1 |
1,709 | images/1709.png | molecule | 3-methylphenylacetate | [O-]C(=O)Cc1cccc(c1)C |
1,710 | images/1710.png | molecule | 4-methylphenylacetate | [O-]C(=O)Cc1ccc(cc1)C |
1,711 | images/1711.png | molecule | 3-Methoxyphenylacetate | COc1cccc(c1)CC(=O)[O-] |
1,712 | images/1712.png | molecule | 4-methoxyphenylacetate | null |
1,713 | images/1713.png | molecule | 1-methylcyclohexan-1-ol|1-methylcyclohexanol | CC1(CCCCC1)O |
1,714 | images/1714.png | molecule | (1S,2R)-2-methylcyclohexan-1-ol|Cis-2-methylcyclohexanol|cis-2-Methylcyclohexanol | CC1CCCCC1O |
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