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 |