Gotta be SAFE: A New Framework for Molecular Design
Paper • 2310.10773 • Published
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
- 27
Size of downloaded dataset files:
18.6 kB
Size of the auto-converted Parquet files:
18.6 kB
Number of rows:
26