Datasets:
ArXiv:
Tags:
License:
dosed_ingredient
bool 2
classes | indication_class
stringclasses 10
values | molecule_chembl_id
stringclasses 26
values | molecule_type
stringclasses 1
value | oral
bool 2
classes | pref_name
stringclasses 26
values | therapeutic_flag
bool 1
class | usan_stem
stringclasses 17
values | usan_stem_definition
stringclasses 18
values | usan_year
float64 1.96k
2.02k
| withdrawn_flag
bool 1
class | smiles
stringclasses 26
values | inchikey
stringclasses 26
values | slices
stringclasses 26
values | morphing
stringclasses 26
values | motif
stringclasses 26
values | scaffold
stringclasses 26
values | superstructure
stringclasses 26
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
false | Enzyme Inhibitor (angiotensin-converting) | CHEMBL431 | Small molecule | true | SPIRAPRIL | true | -pril | antihypertensives (ACE inhibitors) | 1,987 | false | CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2 | HRWCVUIFMSZDJS-SZMVWBNQSA-N | ['[7*]c1ccccc1', '[8*]CC[C@H](N[C@@H](C)C([19*])=O)C(=O)OCC', '[17*]N1CC2(C[C@H]1C(=O)O)SCCS2'] | [7*]c1ccccc1.[17*]N1CC2(C[C@H]1C(=O)O)SCCS2 | [17*]N1CC2(C[C@H]1C(=O)O)SCCS2 | [1*][C@H](CCc1ccccc1)N[C@@H]([2*])C(=O)N1CC2(C[C@H]1[3*])SCCS2 | O=C(CNCCCc1ccccc1)N1CCC2(C1)SCCS2 |
true | null | CHEMBL175691 | Small molecule | true | RILPIVIRINE | true | -vir- | antivirals: non-nucleoside reverse transcriptase inhibitors, not benzoxazinone derivatives | 2,009 | false | Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1 | YIBOMRUWOWDFLG-ONEGZZNKSA-N | ['[12*]c1c(C)cc(/C=C/C#N)cc1C', '[11*]Nc1ccnc(N[19*])n1', '[18*]c1ccc(C#N)cc1'] | [12*]c1c(C)cc(/C=C/C#N)cc1C.[18*]c1ccc(C#N)cc1 | [12*]c1c(C)cc(/C=C/C#N)cc1C | [1*]c1cc([2*])cc([3*])c1Nc1ccnc(Nc2ccc([4*])cc2)n1 | c1ccc(Nc2ccnc(Nc3ccccc3)n2)cc1 |
true | Antihypertensive; Diuretic | CHEMBL61593 | Small molecule | true | CYCLOTHIAZIDE | true | -thiazide | diuretics (thiazide derivatives) | 1,963 | false | NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O | BOCUKUHCLICSIY-UHFFFAOYSA-N | ['[13*]C1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1', None, '[12*]C1CC2C=CC1C2'] | [13*]C1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1.[12*]C1CC2C=CC1C2 | [13*]C1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1 | [1*]c1cc2c(cc1[2*])NC(C1CC3C=CC1C3)NS2(=O)=O | O=S1(=O)NC(C2CC3C=CC2C3)Nc2ccccc21 |
false | null | CHEMBL1496 | Small molecule | true | ROSUVASTATIN | true | -stat- | enzyme inhibitors: antihyperlipidemics (HMG-CoA inhibitors) | 2,000 | false | CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O | BPRHUIZQVSMCRT-VEUZHWNKSA-N | ['[14*]c1nc(N(C)S(C)(=O)=O)nc(C(C)C)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O', None, '[13*]c1ccc(F)cc1'] | [14*]c1nc(N(C)S(C)(=O)=O)nc(C(C)C)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O.[13*]c1ccc(F)cc1 | [14*]c1nc(N(C)S(C)(=O)=O)nc(C(C)C)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O | [1*]c1nc([2*])nc(-c2ccc([3*])cc2)c1[4*] | c1ccc(-c2ccncn2)cc1 |
true | null | CHEMBL515408 | Small molecule | true | MARIBAVIR | true | -vir | antivirals | 1,998 | false | CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O | KJFBVJALEQWJBS-XUXIUFHCSA-N | ['[15*]n1c(NC(C)C)nc2cc(Cl)c(Cl)cc21', None, '[14*][C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O'] | [15*]n1c(NC(C)C)nc2cc(Cl)c(Cl)cc21.[14*][C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O | [14*][C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O | [1*]c1nc2cc([2*])c([3*])cc2n1[C@H]1O[C@@H]([4*])[C@H]([5*])[C@@H]1[6*] | c1ccc2c(c1)ncn2[C@@H]1CCCO1 |
true | null | CHEMBL431770 | Small molecule | true | ISTRADEFYLLINE | true | -fylline | theophylline derivatives | 2,003 | false | CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O | IQVRBWUUXZMOPW-PKNBQFBNSA-N | ['[9*]c1nc2c(c(=O)n(CC)c(=O)n2CC)n1C', '[8*]/C=C/[11*]', '[10*]c1ccc(OC)c(OC)c1'] | [9*]c1nc2c(c(=O)n(CC)c(=O)n2CC)n1C.[10*]c1ccc(OC)c(OC)c1 | [9*]c1nc2c(c(=O)n(CC)c(=O)n2CC)n1C | [1*]n1c(=O)c2c(nc(/C=C/c3ccc([2*])c([3*])c3)n2[4*])n([5*])c1=O | O=c1[nH]c(=O)c2[nH]c(/C=C/c3ccccc3)nc2[nH]1 |
true | Inhibitor (platelet); Vasodilator; Antithrombotic | CHEMBL799 | Small molecule | true | CILOSTAZOL | true | null | null | 1,997 | false | O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1 | RRGUKTPIGVIEKM-UHFFFAOYSA-N | ['[7*]c1ccc2c(c1)CCC(=O)N2', '[6*]OCCCCc1nnnn1[17*]', '[16*]C1CCCCC1'] | [7*]c1ccc2c(c1)CCC(=O)N2.[16*]C1CCCCC1 | [7*]c1ccc2c(c1)CCC(=O)N2 | O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1 | O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1 |
true | null | CHEMBL4297528 | Small molecule | true | RISDIPLAM | true | -plam | survival motor neurin SMN1 and SMN2 splicing modulators | 2,018 | false | Cc1cn2nc(-c3cc(=O)n4cc(N5CCNC6(CC6)C5)ccc4n3)cc(C)c2n1 | ASKZRYGFUPSJPN-UHFFFAOYSA-N | ['[6*]c1cc(C)c2nc(C)cn2n1', '[5*]c1cc(=O)n2cc([13*])ccc2n1', '[12*]N1CCNC2(CC2)C1'] | [6*]c1cc(C)c2nc(C)cn2n1.[12*]N1CCNC2(CC2)C1 | [6*]c1cc(C)c2nc(C)cn2n1 | [1*]c1cn2nc(-c3cc(=O)n4cc(N5CCNC6(CC6)C5)ccc4n3)cc([2*])c2n1 | O=c1cc(-c2ccc3nccn3n2)nc2ccc(N3CCNC4(CC4)C3)cn12 |
true | null | CHEMBL1289926 | Small molecule | true | AXITINIB | true | -tinib | tyrosine kinase inhibitors | 2,005 | false | CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1 | RITAVMQDGBJQJZ-FMIVXFBMSA-N | ['[10*]c1ccccc1C(=O)NC', '[9*]Sc1ccc2c(/C=C/[18*])n[nH]c2c1', '[17*]c1ccccn1'] | [10*]c1ccccc1C(=O)NC.[17*]c1ccccn1 | [10*]c1ccccc1C(=O)NC | [1*]c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1 | C(=C/c1n[nH]c2cc(Sc3ccccc3)ccc12)\c1ccccn1 |
true | null | CHEMBL3701238 | Small molecule | true | FUTIBATINIB | true | -tinib | tyrosine kinase inhibitors | 2,019 | false | C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1 | KEIPNCCJPRMIAX-HNNXBMFYSA-N | ['[8*][C@H]1CCN(C(=O)C=C)C1', '[7*]n1nc(C#C[13*])c2c(N)ncnc21', '[12*]c1cc(OC)cc(OC)c1'] | [8*][C@H]1CCN(C(=O)C=C)C1.[12*]c1cc(OC)cc(OC)c1 | [8*][C@H]1CCN(C(=O)C=C)C1 | [1*]N1CC[C@H](n2nc(C#Cc3cc([2*])cc([3*])c3)c3c([4*])ncnc32)C1 | C(#Cc1nn([C@H]2CCNC2)c2ncncc12)c1ccccc1 |
true | null | CHEMBL2105759 | Small molecule | true | BARICITINIB | true | -tinib | tyrosine kinase inhibitors: tyrosine kinase inhibitors; janus kinase inhibitors | 2,011 | false | CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1 | XUZMWHLSFXCVMG-UHFFFAOYSA-N | ['[11*]C1(CC#N)CN(S(=O)(=O)CC)C1', '[7*]n1cc([14*])cn1', '[13*]c1ncnc2[nH]ccc12'] | [11*]C1(CC#N)CN(S(=O)(=O)CC)C1.[13*]c1ncnc2[nH]ccc12 | [11*]C1(CC#N)CN(S(=O)(=O)CC)C1 | [1*]N1CC([2*])(n2cc(-c3ncnc4[nH]ccc34)cn2)C1 | c1nc(-c2cnn(C3CNC3)c2)c2cc[nH]c2n1 |
true | null | CHEMBL3039502 | Small molecule | true | DUVELISIB | true | -lisib | phosphatidylinositol 3-kinase (PI3K) inhibitors | 2,013 | false | C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 | SJVQHLPISAIATJ-ZDUSSCGKSA-N | ['[2*]c1ncnc2nc[nH]c12', '[3*]N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1[24*]', '[23*]c1ccccc1'] | [2*]c1ncnc2nc[nH]c12.[23*]c1ccccc1 | [2*]c1ncnc2nc[nH]c12 | [1*][C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc([2*])c2c(=O)n1-c1ccccc1 | O=c1c2ccccc2cc(CNc2ncnc3nc[nH]c23)n1-c1ccccc1 |
true | Antihypertensive | CHEMBL813 | Small molecule | true | EPROSARTAN | true | -sartan | angiotensin II receptor antagonists | 1,994 | false | CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1 | OROAFUQRIXKEMV-LDADJPATSA-N | ['[10*]c1cccs1', '[11*]C/C(=C\\c1cnc(CCCC)n1C[21*])C(=O)O', '[20*]c1ccc(C(=O)O)cc1'] | [10*]c1cccs1.[20*]c1ccc(C(=O)O)cc1 | [20*]c1ccc(C(=O)O)cc1 | [1*]c1ncc(/C=C(/[2*])Cc2cccs2)n1Cc1ccc([3*])cc1 | C(=C\c1cncn1Cc1ccccc1)\Cc1cccs1 |
false | Antibacterial (systemic) | CHEMBL1435 | Small molecule | false | CEFAZOLIN | true | cef- | cephalosporins | 1,972 | false | Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1 | MLYYVTUWGNIJIB-BXKDBHETSA-N | ['[5*]c1nnc(C)s1', '[4*]SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C[20*])[C@H]2SC1', '[19*]n1cnnn1'] | [5*]c1nnc(C)s1.[19*]n1cnnn1 | [5*]c1nnc(C)s1 | [1*]c1nnc(SCC2=C([2*])N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1 | O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C=C(CSc3nncs3)CS[C@H]12 |
true | null | CHEMBL2110588 | Small molecule | true | ELIGLUSTAT | true | -stat | enzyme inhibitors: glucosyltransferase inhibitors | 2,009 | false | CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2 | FJZZPCZKBUKGGU-AUSIDOKSSA-N | ['[11*]N1CCCC1', '[12*]C[C@@H](NC(=O)CCCCCCC)[C@@H]([19*])O', '[17*]c1ccc2c(c1)OCCO2'] | [11*]N1CCCC1.[17*]c1ccc2c(c1)OCCO2 | [17*]c1ccc2c(c1)OCCO2 | [1*][C@H](CN1CCCC1)[C@H]([2*])c1ccc2c(c1)OCCO2 | c1cc2c(cc1CCCN1CCCC1)OCCO2 |
true | null | CHEMBL4585668 | Small molecule | true | BELZUTIFAN | true | -ifan | hypoxia-inducible factor (HIF) inhibitors | 2,020 | false | CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)[C@@H]2F | LOMMPXLFBTZENJ-ZACQAIPSSA-N | ['[4*]S(C)(=O)=O', '[1*]c1ccc(Oc2cc([15*])cc(F)c2)c2c1[C@H](O)[C@H](F)[C@@H]2F', '[14*]C#N'] | [4*]S(C)(=O)=O.[14*]C#N | [4*]S(C)(=O)=O | [1*]c1ccc(Oc2cc([2*])cc([3*])c2)c2c1[C@H]([4*])[C@H]([5*])[C@@H]2[6*] | c1ccc(Oc2cccc3c2CCC3)cc1 |
false | Radioactive Agent,Thyroid Hormone | CHEMBL1544 | Small molecule | true | LIOTHYRONINE | true | null | null | 1,963 | false | N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O | AUYYCJSJGJYCDS-LBPRGKRZSA-N | ['[3*]C[C@H](N)C(=O)O', '[2*]c1cc(I)c(O[9*])c(I)c1', '[8*]c1ccc(O)c(I)c1'] | [3*]C[C@H](N)C(=O)O.[8*]c1ccc(O)c(I)c1 | [3*]C[C@H](N)C(=O)O | [1*]c1cc([2*])c(Oc2ccc([3*])c([4*])c2)c([5*])c1 | c1ccc(Oc2ccccc2)cc1 |
true | Inhibitor (HMG-CoA reductase); Antihyperlipidemic | CHEMBL503 | Small molecule | true | LOVASTATIN | true | -stat- | enzyme inhibitors: antihyperlipidemics (HMG-CoA inhibitors) | 1,987 | false | CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 | PCZOHLXUXFIOCF-BXMDZJJMSA-N | ['[18*][C@@H]1[C@@H]2C(=C[C@H](C)C[C@@H]2OC(=O)[C@@H](C)CC)C=C[C@@H]1C', '[17*]CC[20*]', '[19*][C@@H]1C[C@@H](O)CC(=O)O1'] | [18*][C@@H]1[C@@H]2C(=C[C@H](C)C[C@@H]2OC(=O)[C@@H](C)CC)C=C[C@@H]1C.[19*][C@@H]1C[C@@H](O)CC(=O)O1 | [18*][C@@H]1[C@@H]2C(=C[C@H](C)C[C@@H]2OC(=O)[C@@H](C)CC)C=C[C@@H]1C | [1*][C@H]1C[C@@H]([2*])C=C2C=C[C@H]([3*])[C@H](CC[C@@H]3C[C@@H]([4*])CC(=O)O3)[C@H]21 | O=C1CCC[C@@H](CC[C@H]2CC=CC3=CCCC[C@@H]32)O1 |
true | null | CHEMBL118 | Small molecule | true | CELECOXIB | true | -coxib | cyclooxygenase-2 inhibitors | 1,998 | false | Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 | RZEKVGVHFLEQIL-UHFFFAOYSA-N | ['[5*]c1ccc(C)cc1', '[4*]c1cc(C(F)(F)F)nn1[14*]', '[13*]c1ccc(S(N)(=O)=O)cc1'] | [5*]c1ccc(C)cc1.[13*]c1ccc(S(N)(=O)=O)cc1 | [13*]c1ccc(S(N)(=O)=O)cc1 | [1*]c1ccc(-c2cc([2*])nn2-c2ccc([3*])cc2)cc1 | c1ccc(-c2ccnn2-c2ccccc2)cc1 |
true | Antibacterial | CHEMBL1753 | Small molecule | true | CLINDAMYCIN | true | -mycin | antibiotics (Streptomyces strain) | 1,968 | false | CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1 | KDLRVYVGXIQJDK-AWPVFWJPSA-N | ['[6*][C@@H]1C[C@@H](CCC)CN1C', '[5*]C(=O)N[C@@H]([10*])[C@H](C)Cl', '[9*][C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O'] | [6*][C@@H]1C[C@@H](CCC)CN1C.[9*][C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O | [9*][C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O | [1*][C@@H]1C[C@@H](C(=O)N[C@H]([2*])[C@H]2O[C@H]([3*])[C@H]([4*])[C@@H]([5*])[C@H]2[6*])N([7*])C1 | O=C(NC[C@@H]1CCCCO1)[C@@H]1CCCN1 |
false | null | CHEMBL3301607 | Small molecule | false | FILGOTINIB | true | -tinib | tyrosine kinase inhibitors | 2,014 | false | O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1 | RIJLVEAXPNLDTC-UHFFFAOYSA-N | ['[14*]N1CCS(=O)(=O)CC1', '[15*]Cc1ccc(-c2cccc3nc(NC([27*])=O)nn23)cc1', '[1*]C1CC1'] | [14*]N1CCS(=O)(=O)CC1.[1*]C1CC1 | [14*]N1CCS(=O)(=O)CC1 | O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1 | O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1 |
true | Antifungal | CHEMBL1306 | Small molecule | false | TERCONAZOLE | true | -conazole | systemic antifungals (miconazole type) | 1,980 | false | CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 | BLSQLHNBWJLIBQ-OZXSUGGESA-N | ['[7*]N1CCN(C(C)C)CC1', '[6*]c1ccc(OC[C@H]2CO[C@](C[18*])(c3ccc(Cl)cc3Cl)O2)cc1', '[17*]n1cncn1'] | [7*]N1CCN(C(C)C)CC1.[17*]n1cncn1 | [7*]N1CCN(C(C)C)CC1 | [1*]N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc([2*])cc4[3*])O3)cc2)CC1 | c1ccc([C@@]2(Cn3cncn3)OC[C@H](COc3ccc(N4CCNCC4)cc3)O2)cc1 |
true | null | CHEMBL1201752 | Small molecule | false | IXABEPILONE | true | null | null | 2,003 | false | C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1 | FABUFPQFXZVHFB-PVYNADRNSA-N | ['[2*]c1csc(C)n1', '[3*]/C=C(/[9*])C', '[1*][C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1'] | [2*]c1csc(C)n1.[1*][C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1 | [1*][C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1 | [1*]/C(=C\c1csc([2*])n1)[C@@H]1C[C@@H]2O[C@]2([3*])CCC[C@H]([4*])[C@H]([5*])[C@@H]([6*])C(=O)C([7*])([8*])[C@@H]([9*])CC(=O)N1 | O=C1CCCCCCC2O[C@H]2C[C@@H](C=Cc2cscn2)NC(=O)CCC1 |
true | null | CHEMBL2105720 | Small molecule | true | LESINURAD | true | -inurad | urate transporter inhibitors | 2,010 | false | O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12 | FGQFOYHRJSUHMR-UHFFFAOYSA-N | ['[11*]n1c(Br)nnc1SCC(=O)O', '[10*]c1ccc([15*])c2ccccc12', '[14*]C1CC1'] | [11*]n1c(Br)nnc1SCC(=O)O.[14*]C1CC1 | [11*]n1c(Br)nnc1SCC(=O)O | [1*]c1nnc([2*])n1-c1ccc(C2CC2)c2ccccc12 | c1ccc2c(-n3cnnc3)ccc(C3CC3)c2c1 |
true | Anti-Inflammatory | CHEMBL6 | Small molecule | true | INDOMETHACIN | true | null | null | 1,963 | false | COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 | CGIGDMFJXJATDK-UHFFFAOYSA-N | ['[2*]OC', '[1*]c1ccc2c(c1)c(CC(=O)O)c(C)n2C([18*])=O', '[16*]c1ccc(Cl)cc1'] | [2*]OC.[16*]c1ccc(Cl)cc1 | [16*]c1ccc(Cl)cc1 | [1*]c1ccc2c(c1)c([2*])c([3*])n2C(=O)c1ccc([4*])cc1 | O=C(c1ccccc1)n1ccc2ccccc21 |
true | null | CHEMBL553 | Small molecule | true | ERLOTINIB | true | -tinib | tyrosine kinase inhibitors | 2,001 | false | C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1 | AAKJLRGGTJKAMG-UHFFFAOYSA-N | ['[2*]C#C', '[1*]c1cccc(Nc2ncnc3cc([15*])c(OCCOC)cc23)c1', '[14*]OCCOC'] | [2*]C#C.[14*]OCCOC | [14*]OCCOC | [1*]c1cccc(Nc2ncnc3cc([2*])c([3*])cc23)c1 | c1ccc(Nc2ncnc3ccccc23)cc1 |
SAFE
Sequential Attachment-based Fragment Embedding (SAFE) is a novel molecular line notation that represents molecules as an unordered sequence of fragment blocks to improve molecule design using generative models.
This is the drugs dataset used for benchmarking.
Find the details and how to use at SAFE in the repo https://github.com/datamol-io/safe or the paper https://arxiv.org/pdf/2310.10773.pdf.
- Downloads last month
- 6