drugbank_id_1,drugbank_id_2,smiles_2,smiles_1,cid_1,cid_2,label
DB01623,DB01150,[H][C@]12SCC(C=CC)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,CID000005454,CID000002646,0
DB00952,DB06151,CC(=O)N[C@@H](CS)C(O)=O,CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1,CID000004440,CID000000581,0
DB01416,DB00361,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC,[H][C@]12SCC(COC)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O,CID000054547,CID000005672,0
DB01041,DB00917,CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12,CID000005426,CID000000158,0
DB00455,DB01219,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2,CID000003957,CID000002951,0
DB00701,DB00186,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CID000002177,CID000003958,0
DB00458,DB01188,CC1=CC(=O)N(O)C(=C1)C1CCCCC1,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CID000003696,CID000002749,0
DB00649,DB00278,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)C1=CC=CC2=C1NCC(C)C2,CC1=CN([C@@H]2O[C@H](CO)C=C2)C(=O)NC1=O,CID000005155,CID000002232,0
DB00248,DB01151,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,CID000002512,CID000002995,0
DB01202,DB01014,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,CC[C@H](N1CCCC1=O)C(N)=O,CID000059708,CID005362070,0
DB00952,DB00422,COC(=O)C(C1CCCCN1)C1=CC=CC=C1,CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1,CID000004440,CID000004158,0
DB00648,DB01117,OC1=C([C@H]2CC[C@@H](CC2)C2=CC=C(Cl)C=C2)C(=O)C2=CC=CC=C2C1=O,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,CID000004211,CID000074989,0
DB01413,DB01037,C[C@H](CC1=CC=CC=C1)N(C)CC#C,CO\N=C(/C(=O)N[C@@H]1C(=O)N2[C@]1([H])SCC(C[N+]1(C)CCCC1)=C2C([O-])=O)C1=CSC(N)=N1,CID000002622,CID000005195,0
DB00450,DB06151,CC(=O)N[C@@H](CS)C(O)=O,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,CID000003168,CID000000581,0
DB01240,DB00201,CN1C=NC2=C1C(=O)N(C)C(=O)N2C,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])CC(O2)=CCCCC(O)=O,CID000000159,CID000002519,0
DB00261,DB00859,[H][C@](N)(C(O)=O)C(C)(C)S,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl,CID000002182,CID000004727,0
DB00281,DB00419,CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CID000003676,CID000051634,0
DB00627,DB01219,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O,OC(=O)C1=CN=CC=C1,CID000000937,CID000002951,0
DB00180,DB01595,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,CID000003379,CID000004506,0
DB01260,DB00593,CCC1(C)CC(=O)NC1=O,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,CID000012536,CID000003291,0
DB00181,DB02300,O[C@H](\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)C1CC1,NCC(CC(O)=O)C1=CC=C(Cl)C=C1,CID000002284,CID000002522,0
DB00879,DB00724,CC(C)CN1C=NC2=C1C1=CC=CC=C1N=C2N,NC1=NC(=O)N(C=C1F)[C@@H]1CS[C@H](CO)O1,CID000060877,CID000057469,0
DB00690,DB00446,OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,CID000003393,CID000000298,0
DB01030,DB01041,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12,CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O,CID000005515,CID000005426,0
DB00460,DB00374,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,COC(=O)CCC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(O)=O)=C5C)C(C=C)=C4C)C2=CC=C([C@@H](C(=O)OC)[C@@]32C)C(=O)OC)=C1C,CID005362420,CID000054786,0
DB00458,DB00435,[N]=O,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CID000003696,CID000145068,0
DB00356,DB00672,CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1,ClC1=CC2=C(OC(=O)N2)C=C1,CID000002733,CID000002727,0
DB00585,DB00242,NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C2=NC(Cl)=N1,CNC(NCCSCC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O,CID000004513,CID000001546,0
DB02300,DB01265,CC1=CN([C@@H]2C[C@@H](O)[C@H](CO)O2)C(=O)NC1=O,O[C@H](\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)C1CC1,CID000002522,CID000001134,0
DB00775,DB00991,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,CCCCS(=O)(=O)N[C@@H](CC1=CC=C(OCCCCC2CCNCC2)C=C1)C(O)=O,CID000005486,CID000004614,0
DB00591,DB00869,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,CID000003381,CID000003154,0
DB01210,DB00776,NC(=O)N1C2=CC=CC=C2CC(=O)C2=C1C=CC=C2,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O,CID000003914,CID000034312,0
DB00398,DB01219,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,CID000216239,CID000002951,0
DB01275,DB00252,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,NNC1=NN=CC2=CC=CC=C12,CID000003637,CID000001775,0
DB01204,DB00485,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(Cl)C=CC=C1Cl)C(O)=O,OCCNCCNC1=C2C(=O)C3=C(O)C=CC(O)=C3C(=O)C2=C(NCCNCCO)C=C1,CID000004212,CID000003040,0
DB00934,DB01188,CC1=CC(=O)N(O)C(=C1)C1CCCCC1,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21,CID000004011,CID000002749,0
DB00530,DB01367,C#CCN[C@@H]1CCC2=CC=CC=C12,COCCOC1=CC2=C(C=C1OCCOC)C(NC1=CC(=CC=C1)C#C)=NC=N2,CID000176870,CID000122316,0
DB00401,DB00457,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C,CID000004499,CID000004893,0
DB00198,DB00960,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2,CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1,CID000004603,CID000004828,0
DB01265,DB00262,ClCCNC(=O)N(CCCl)N=O,CC1=CN([C@@H]2C[C@@H](O)[C@H](CO)O2)C(=O)NC1=O,CID000001134,CID000002578,0
DB00631,DB00541,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC,[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12,CID000119182,CID000005978,0
DB00564,DB01577,CN[C@@H](C)CC1=CC=CC=C1,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CID000002554,CID000001206,0
DB00775,DB00191,CC(C)(N)CC1=CC=CC=C1,CCCCS(=O)(=O)N[C@@H](CC1=CC=C(OCCCCC2CCNCC2)C=C1)C(O)=O,CID000005486,CID000004771,0
DB00775,DB00332,[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N+]2(C)C(C)C,CCCCS(=O)(=O)N[C@@H](CC1=CC=C(OCCCCC2CCNCC2)C=C1)C(O)=O,CID000005486,CID000003746,0
DB00394,DB01150,[H][C@]12SCC(C=CC)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CID000002308,CID000002646,0
DB00698,DB00303,[H][C@]12[C@@H](C)C(S[C@]3([H])CN[C@@]([H])(C3)C(=O)NC3=CC=CC(=C3)C(O)=O)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O,[O-][N+](=O)C1=CC=C(O1)\C=N\N1CC(=O)NC1=O,CID000004509,CID000150610,0
DB01265,DB01114,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1,CC1=CN([C@@H]2C[C@@H](O)[C@H](CO)O2)C(=O)NC1=O,CID000001134,CID000002725,0
DB00624,DB00713,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=CC=CC=C1)C(O)=O,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CID000005408,CID000004607,0
DB01167,DB00717,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H],CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CID000003793,CID000004536,0
DB00698,DB01008,CS(=O)(=O)OCCCCOS(C)(=O)=O,[O-][N+](=O)C1=CC=C(O1)\C=N\N1CC(=O)NC1=O,CID000004509,CID000002478,0
DB00207,DB01254,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,CID000002269,CID003062316,0
DB00459,DB00535,[H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/O)\C1=CSC(N)=N1)C(O)=O,COC1=C(C)C(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C(O)=O)C(C)=C1,CID000041317,CID006398970,0
DB00426,DB00543,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1,CC(=O)OCC(CCN1C=NC2=CN=C(N)N=C12)COC(C)=O,CID000003324,CID000002170,0
DB00583,DB00960,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2,C[N+](C)(C)C[C@H](O)CC([O-])=O,CID000000085,CID000004828,0
DB00417,DB00621,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)OC[C@]12C,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COC1=CC=CC=C1)C(O)=O,CID000004730,CID000005878,0
DB01118,DB01254,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=C(O1)C=CC=C2,CID000002156,CID003062316,0
DB00557,DB00608,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CID000003658,CID000002719,0
DB00358,DB01263,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F,CID000004046,CID000147912,0
DB01203,DB01362,CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2,CID000004411,CID000003730,0
DB01236,DB01124,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1,FCOC(C(F)(F)F)C(F)(F)F,CID000005206,CID000005505,0
DB01327,DB01362,CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I,[H][C@]12SCC(CSC3=NN=C(C)S3)=C(N1C(=O)[C@H]2NC(=O)CN1C=NN=N1)C(O)=O,CID000002617,CID000003730,0
DB01114,DB00989,CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1,CID000002725,CID000005077,0
DB00492,DB00379,CC(N)COC1=C(C)C=CC=C1C,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C,CID000003419,CID000004178,0
DB00602,DB00465,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)O[C@H](C[C@@H]1OC)O[C@H]1[C@@H](C)\C=C\C=C2/CO[C@@H]3[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]4C[C@@H](C\C=C1/C)O[C@@]1(CC[C@H](C)[C@@H](C(C)C)O1)C4)[C@]23O.CC[C@@H](C)[C@H]1O[C@@]2(CC[C@@H]1C)O[C@@H]1C\C=C(C)\[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC)C4)[C@@H](OC)C3)[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@@H](C1)C2)[C@]34O,CID006435110,CID000003826,0
DB00435,DB00804,CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1,[N]=O,CID000145068,CID000003042,0
DB00502,DB00292,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,CID000003559,CID000036339,0
DB00799,DB00622,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CCOC(=O)C1=CN=C(C=C1)C#CC1=CC2=C(SCCC2(C)C)C=C1,CID000005381,CID000004473,0
DB00880,DB01126,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])NC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)NC1=CC(=CC=C1C(F)(F)F)C(F)(F)F,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1,CID000002720,CID000152945,0
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