chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL6588 | CCOc1nc(Br)cnc1NS(=O)(=O)c1cccc2c(N(C)C)cccc12 |
CHEMBL6589 | COc1c2occc2c(CN2CCN(C)CC2)c2ccc(=O)oc12.Cl |
CHEMBL6590 | C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NCc2ccoc2)cc1 |
CHEMBL6591 | COc1cccc2[nH]c3c(c12)CCN=C3 |
CHEMBL3310072 | CONC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1 |
CHEMBL6970 | Nc1nc(N)c2c(n1)CCC(Cc1ccccc1)C2 |
CHEMBL6971 | Nc1nc(N)c2c(n1)CCC(Cc1ccc(Cl)c(Cl)c1)C2 |
CHEMBL7056 | Fc1cccc2nc(N3CCNCC3)cnc12 |
CHEMBL7057 | CCN(C)c1ncnc2c1ncn2Cc1ccccc1F |
CHEMBL7058 | C[C@@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1C |
CHEMBL3310160 | CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCN(C)C)cc1 |
CHEMBL6898 | CC(C)NC1CCc2cc(O)c(O)cc2[C@H]1O |
CHEMBL6634 | CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N)c3ccccc3)[C@H]2SC1 |
CHEMBL6635 | CCO[C@H]1O[C@@H]2O[C@@]3(C)CCC4[C@H](C)CCC([C@H]1C)[C@]42OO3 |
CHEMBL6636 | C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](C(=O)O)c2cccc([N+](=O)[O-])c2)cc1 |
CHEMBL3310271 | Nc1ncnc2c1ncn2[C@@H]1OC[C@H](CO)[C@H]1O |
CHEMBL3310277 | N#CC1(c2cc(CCO)cc(-c3ccnc4[nH]nc(C(F)(F)F)c34)c2)CC1 |
CHEMBL3310287 | C[C@H](O)Cc1cc(-c2ccnc3[nH]nc(C(F)(F)F)c23)cc(C2(C#N)CC2)c1 |
CHEMBL6655 | CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(Br)cc2C1=O |
CHEMBL6656 | NC1=Nc2ccccc2CC1 |
CHEMBL6657 | CCCC1CCN=C(N)C1 |
CHEMBL6659 | CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(I)cc2C1=O |
CHEMBL6660 | Cc1cc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)nnc1Cl |
CHEMBL3309965 | COc1cc(=O)n(-c2ccc(Oc3ccnc(N)c3Cl)c(F)c2)cc1C(=O)NCc1ccc(F)cc1 |
CHEMBL6676 | C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 |
CHEMBL6677 | CC1(C)Oc2ccc(C#N)cc2C(N2CCCC2=O)[C@@H]1O |
CHEMBL6680 | CCOc1noc2c1CNCC2.Cl |
CHEMBL14 | C[N+](C)(C)CCOC(N)=O.[Cl-] |
CHEMBL3310076 | CCCNC(=O)Cn1c(=O)c(C(=O)NC)c(O)c2ncc(Cc3ccc(F)cc3)cc21 |
CHEMBL7039 | O=C(Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1)c1cccc(Oc2ccccc2)c1 |
CHEMBL4116161 | C/C=C/C=C/C(=O)OC(Cn1ccnc1)c1ccccc1 |
CHEMBL1163156 | O=c1c2cn(-c3ccc(O)cc3)nc2c2ccccc2n1O |
CHEMBL7041 | CNC1CC2CCC1C2 |
CHEMBL7130 | CC1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1 |
CHEMBL7131 | CC(C)CC(=O)C(=O)N1CCCCC1C(=O)OCCS(=O)(=O)c1ccccc1 |
CHEMBL3310512 | CN(C)S(=O)(=O)c1ccc(O)c2ncccc12 |
CHEMBL3310517 | Cc1ccc2c(S(=O)(=O)N(C)C)cc(Br)c(O)c2n1 |
CHEMBL7597 | CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(=C(Br)Br)[C@H]2SC1.[Na+] |
CHEMBL7598 | CCNC(=O)c1nc(-c2cc(Cl)cc(Cl)c2)c(-c2cc(Cl)cc(Cl)c2)[nH]1 |
CHEMBL436 | COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F |
CHEMBL1163169 | Cc1nc2ccccc2c(=O)n1N=C(N)N |
CHEMBL7329 | O=C1NC(=O)C(c2cn(CCOCCO)c3ccccc23)=C1c1c[nH]c2ccccc12 |
CHEMBL3310643 | C.CCCCCCCCO[C@@H]1[C@@H](OCCCCCCCC)[C@@H](OC)O[C@H](COCCOCCOCCOCCOCc2cn([C@H]3C(=O)N[C@@H]4Cc5ccc(c(Cl)c5)Oc5cc6cc(c5O)Oc5ccc(cc5Cl)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]6NC(=O)[C@@H](NC4=O)c4cc(O)cc(c4)Oc4cc3ccc4O)c3ccc(O)c(c3)-c3c(O)cc(O)cc3[C@H](C(=O)O)NC5=O)nn2)[C@H]... |
CHEMBL3310644 | COc1ccc(CO[C@H]2[C@H](OC)[C@@H](OC)[C@@H](OC)O[C@@H]2COCCOCCOCCOCCOCc2cn([C@H]3C(=O)N[C@@H]4Cc5ccc(c(Cl)c5)Oc5cc6cc(c5O)Oc5ccc(cc5Cl)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]6NC(=O)[C@@H](NC4=O)c4cc(O)cc(c4)Oc4cc3ccc4O)c3ccc(O)c(c3)-c3c(O)cc(O)cc3[C@H](C(=O)O)NC5=O)nn2)cc1 |
CHEMBL3310645 | CCO[C@@H]1[C@@H](OC)[C@@H](OC)O[C@H](COCCOCCOCCOCCOCc2cn([C@H]3C(=O)N[C@@H]4Cc5ccc(c(Cl)c5)Oc5cc6cc(c5O)Oc5ccc(cc5Cl)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]6NC(=O)[C@@H](NC4=O)c4cc(O)cc(c4)Oc4cc3ccc4O)c3ccc(O)c(c3)-c3c(O)cc(O)cc3[C@H](C(=O)O)NC5=O)nn2)[C@H]1O |
CHEMBL7083 | C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2noc(-c3ccccc3)n2)c1 |
CHEMBL7084 | C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 |
CHEMBL7085 | CC(=O)NCc1cccc(CN)c1 |
CHEMBL7086 | NC(=O)c1cnnc(-c2ccncc2)c1 |
CHEMBL7177 | CC[C@@H]1CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1 |
CHEMBL3310714 | CCc1cccc2c1-c1ccc(C(=O)N=C(N)N)cc1C2(C)O.Cl |
CHEMBL7020 | Fc1ccc2nc(N3CCNCC3)cnc2c1 |
CHEMBL1163152 | Cc1nc2ccccc2c(=O)n1N |
CHEMBL7022 | Clc1nc2ccccc2nc1N1CCNCC1 |
CHEMBL7108 | COc1ccc(S(=O)(=O)N2CN(C(C)(C)C)C(=O)C[C@@H]2C(=O)NO)cc1 |
CHEMBL7109 | O=C1NC(c2cccnc2)Nc2[nH]cnc21 |
CHEMBL446 | Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1 |
CHEMBL3310373 | O=C(NNC(=O)c1cc([N+](=O)[O-])c[nH]1)Nc1ccc(Br)cc1 |
CHEMBL7132 | C[C@@H](N)Cc1c2ccoc2c(C(F)(F)F)c2ccoc12.Cl |
CHEMBL7133 | NC1=NC(C2CCCCC2)CCC1 |
CHEMBL7134 | Nc1nc(N)c2c(CCc3ccc4ccccc4c3)cccc2n1 |
CHEMBL7135 | O=[N+]([O-])c1oc2ccc3ccccc3c2c1CCO |
CHEMBL7219 | CCc1nnc2c(NCC(C)O)nc3ccccc3n12 |
CHEMBL21 | Nc1ccc(S(N)(=O)=O)cc1 |
CHEMBL7220 | COc1ccc2c(c1)c(CCN(C)C)cn2C |
CHEMBL3310520 | COc1c(I)cc(S(=O)(=O)N(C)C)c2ccc(C)nc12 |
CHEMBL3310527 | COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1cccc(Br)c1 |
CHEMBL7330 | COc1ccc(CCNCC(O)COC(=O)c2ccccc2Cl)cc1OC |
CHEMBL7332 | C=CCOc1cccc(C(=O)OCC(O)CNC(C)C)c1 |
CHEMBL7416 | Cc1cccc2nc(N)nc(O)c12 |
CHEMBL7417 | O=C1NC(=O)C(c2cn(CCOCCOCCO)c3ccccc23)=C1c1c[nH]c2ccccc12 |
CHEMBL1163174 | C[C@@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
CHEMBL7178 | COc1ccc(N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c(OC)c1 |
CHEMBL7179 | COc1c(C)cc(C(=O)N2CCN(c3ccccn3)CC2)cc1C |
CHEMBL7181 | CNC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O |
CHEMBL3310724 | Cc1cccc(C)c1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3ccn(C)c3n2)cc1 |
CHEMBL7110 | CN(C)CCCC(=O)Nc1ccc2c(c1)cc1c(=O)n3c(cc4cc(NC(=O)CCCN(C)C)ccc43)c(=O)n12 |
CHEMBL7111 | NS(=O)(=O)c1ccc(/C=C/c2cccc(O)c2)cc1 |
CHEMBL7112 | NCCCC[C@H](NC(=O)c1ccccc1Br)C(=O)O |
CHEMBL7198 | CN(C(=O)[C@H](CC#Cc1ccc(N)nc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1 |
CHEMBL7200 | O=[N+]([O-])c1cc2c(ccc3cc(Br)ccc32)o1 |
CHEMBL3310375 | COc1ccc(OC)c(NC(=O)NNC(=O)c2cc([N+](=O)[O-])c[nH]2)c1 |
CHEMBL3310384 | Cn1cc([N+](=O)[O-])cc1C(=O)NNC(=O)Nc1ccc(Cl)cc1 |
CHEMBL7221 | CN(C(=O)[C@H](CC#Cc1cccc(N)c1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1 |
CHEMBL7222 | Cc1ccc2nc(N)nc(O)c2c1 |
CHEMBL7223 | C/C(=C\CC1OC(=O)NC1=O)c1cccc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)oc2C)c1 |
CHEMBL6949 | Cc1c(NC(=O)Cc2ccc(Cl)cc2)ccc2nc(N)nc(N)c12 |
CHEMBL6950 | NCc1ccc2nc(N)nc(N)c2c1 |
CHEMBL3310530 | COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1cccc(O)c1 |
CHEMBL3310540 | COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1ccc(C)cc1 |
CHEMBL7418 | CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(CN)nc1)C(c1ccccc1)c1ccccc1 |
CHEMBL7419 | CC1(C(=O)NCc2cccnc2)NC(=O)c2ccccc2N1 |
CHEMBL7508 | Ic1ccc(N2CCN(Cc3cnn4ccccc34)CC2)cc1 |
CHEMBL34 | NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1 |
CHEMBL7509 | COc1ccc(CCNCC(O)COC(=O)c2cccc(Cl)c2)cc1OC |
CHEMBL7265 | Cc1c(N2C[C@@H](F)[C@@H](C3(N)CC3)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 |
CHEMBL7266 | Nc1nc2ccc(Cl)cc2c2nc(-c3ccc(Br)o3)nn12 |
CHEMBL7267 | CCCc1ccc(OCCCc2cc3c(cc2O)CCO3)cc1 |
CHEMBL7268 | COCCOCCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C |
CHEMBL7269 | Cc1nnc2nc3ccccc3n2c1O |
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