smiles
stringlengths 1
500
|
|---|
O=C(c1ccn(-c2cccc(c2)C)c1)c1cc(OC)c(c(OC)c1)OC
|
OC(=O)c1cccc2[C@H]3[C@@H](N(C)CCc4cc(c(cc34)O)Cl)CCc12
|
C1CN(S(=O)(c2ccc(Cl)cc2)=O)CCN1C(c1cc(cnc1)Br)=O
|
c1(CCOC(c2ccc(Cl)cc2)=O)c(C)ncs1
|
c1cc(ccc1)OCc1nc2CCN(CC)C(c2s1)=O
|
S(c1cc(OCCF)ccc1)(=O)(=O)N1[C@@H](CCN2CCC(C)CC2)CCC1
|
O=c1[nH]c(n(c(c1C)-c1ccc(cc1C)Oc1c([N+]#[C-])c(ccn1)C)C)=O
|
N1C(c2c(c3c(ccc4c3ccc(n4)Oc3nc(Cl)ncc3COCC)s2)NC[C@H]1C)=O
|
c1cccc(c1-c1nnc(s1)NN)OC
|
c12c(c3nc(oc3nc1C)-c1ccc(OC)cc1)nc(-c1ccccc1)cc2
|
n1cc2CN(c3c(F)ccc(c3)OC)C(=O)N([C@H]3CCN(C3)C(=O)CC)c2nc1Nc1ccc(c(C)c1)N1CC2(CCN(C)CC2)C1
|
c1c(ccc(CN2CCC(CC2)C2C(=O)c3c(CC2)cccc3)c1)C(C)(C)C
|
O=S(=O)(c1sccc1)N1CCCC1CNC(C(=O)NCC=C)=O
|
c1c(ccc(O)c1)NCc1c(OCc2ccc(cc2)Cl)ccc(Cl)c1
|
N#C/C=C/c1cc(C)c(Nc2nc(nc3c2cc(OC)c(OC)c3)SCC(=O)Nc2ccc(cc2)C#N)c(C)c1
|
O=S(c1c2c(cncc2ccc1)C)(N1CCN(C(=O)CN)CC[C@H]1C)=O
|
C1CN(C(c2sc3c(c(C)ccc3)c2Cl)=O)c2ccc(C)cc2C1
|
c1cc(ccc1Cl)C(C(=O)c1c(Cl)cc(cc1)Cl)(O)Cn1ncnc1
|
c1nc(CNC(c2c(NCc3cc(Cl)c(OC)cc3)nc(N3CC(CO)CC3)nc2)=O)ncc1
|
c1[n+](C/C=C/C[n+]2ccc(C)cc2)ccc(/C=N\O)c1
|
COc1cc(ccc1)N(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1cccc(c1)F
|
c1(cc(c(C(=O)OC)c(O)c1)C)Oc1cc(C)cc(c1O)O
|
CC(OC(=O)c1ccc(NCc2nncn2C)cc1C)(C)C
|
c12c(cccc1NC(N[C@@H]1CCc3c1ccc(C(C)(C)C)c3)=O)N(C)C(NC2)=O
|
c12c(nc3CN(CCCn4ccnc4)CCn13)n(C)c(=O)n(C)c2=O
|
c1ccc(C(c2ccccc2)OCCN2CCN(Cc3cc4c(cccc4)nc3)CC2)cc1
|
c1cc(ccc1/N=C1\N(C(=O)/C(=C/c2ccc(o2)-c2ccc(Cl)c(c2)C(O)=O)S1)C)OC
|
OC(=O)CC[C@H](NC(OC(C)(C)C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)OC
|
c1c(C(/C=C\Nc2cccc(F)c2)=O)scc1
|
c12c(C(c3c(cccc3C1=O)NC(CNCC)=O)=O)c(ccc2)NC(=O)CNCC
|
c1cc2c(cc1)N(CC(N1CCCC1)=O)C(=O)[C@@H](CC2)NC(Nc1cccc(c1)OC)=O
|
CCCn1c(n(CC#N)c(=O)c2c1nc([nH]2)Cl)=O
|
c1cccc(C)c1CC(C(OCC)=O)(C)c1ccnc2c(cnn21)-c1ccc(Cl)cc1
|
FC(F)(c1ccc(c(c1)N1CCOCC1)[C@@H]1c2c(cc(cc2)S(=O)(=O)Nc2nc(F)ccc2)OCC1)F
|
Oc1ccc2c(c3c(ncc(C)c3n2C)NCC(CN(C)C)C)c1
|
c1ccc2N(CCc2c1)C(c1[nH]c(C)c(C(C)=O)c1C)=O
|
c1cc2N(CCOc2cc1S(=O)(=O)Nc1sccn1)c1c(CC)cccc1
|
C(CSc1c(NC(=O)Nc2ccccc2)cccc1)Sc1ccccc1NC(Nc1ccccc1)=O
|
c1ccccc1COc1c(OC)cc(/C=N/OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
|
c1(cc(C2N(c3ccc(cc3)Cl)C(CS2)=O)ccc1)Oc1ccccc1
|
C(F)(F)(C(CC(c1cccnc1)=O)=O)F
|
O=S1(=O)CCN(C(=O)c2ccc(c(-c3cc(Cl)ccc3)n2)C2CC2)CC1
|
c1(nc(OCc2cc3c(occ3)cc2)nc(O)n1)Nc1c(cccc1-c1ccccc1)C
|
c1cc(nc(Cn2nc(c3c(cccc32)NC(c2n3c(cccc3)nc2)=O)CC)c1)OC[C@@H]1[C@@H](O)CCN1C
|
OC(=O)C(Cc1c2c(cccc2)[nH]n1)N
|
C[C@H](N1c2ccnc(Cl)c2-c2[nH]c3ccc(cc3c2CC1)Br)c1ccccc1
|
Oc1c(C(=O)C)cccc1NC(c1n[nH]nn1)=O
|
c1ccn2c(c1)nc(c2NC(C)(C)C)-c1ccccc1
|
O1c2ccccc2OC[C@H]1C(Nc1oc(nn1)Cc1ccc(c(C)c1)C)=O
|
c12c(n3c4c(cccc4)nc3c(c2)C#N)cc(cc1)NCCN(CC)CC
|
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1C(N(CCCOC)C)=O)n1c2ncnc(N)c2c(-c2nn(cc2)C)c1
|
c1cc2N(C([C@]3(c2cc1)[C@@H](C=CCCO3)C)=O)Cc1c(cccc1)C(F)(F)F
|
C1CCCCC1CN(C)Cc1noc(C)c1
|
C1N(C(=O)OC2(CCC(=O)CC2)C1)[C@@H](C)c1ccc(cc1)C#N
|
c1(CN2CCC(CC2)Nc2cc(Oc3c(C)cc(cc3C)C#N)cc(n2)Cl)ccc(S(=O)(C)=O)cc1
|
c1c2n(Cc3nc(ccc3)C)nc(c2c(cc1)NC(c1cnc2cc(N3CC[C@H](C3)O)ccn21)=O)CC
|
c1cc(cnc1)CN(C(c1cc2c(nc(Cc3c(cccc3)F)o2)cc1)=O)C
|
c1(ccc(-c2ccc(CC3(SC(C(=C3O)C)=O)C)cc2)cc1)-c1ccccc1
|
c1cc(cc2c1nc(SCc1cnc(Cl)cc1)[nH]2)-c1cc2[nH]c(SCc3ccc(nc3)Cl)nc2cc1
|
c1c(cccc1F)CCOc1cccc(c1)Nc1ccccc1C(N)=O
|
n1c(CS(=O)(=O)c2ccccc2)cc(Sc2ccc(Cl)cc2)nc1C
|
c1(n(nc(-c2cccc(c2)-c2ccccc2)c1Cc1ccc(S(N)(=O)=O)cc1)-c1nc(cs1)-c1[nH]nnn1)O
|
O(C)c1ccc(cc1)C(c1ccc(cc1)OC)(OCC1C(C(C(O1)n1ccc(=O)[nH]c1=O)NC(=O)[C@H](NC(OCC1c2ccccc2-c2c1cccc2)=O)C)O)c1ccccc1
|
c1c(-c2cn(Cc3cc(Cn4nnc(c4)-c4ccc(NC(=O)CCNCCCCCC)cc4)cc(Cn4nnc(-c5ccc(NC(CCNCCCCCC)=O)cc5)c4)c3)nn2)ccc(c1)NC(=O)CCNCCCCCC
|
c1cc(ccc1-c1sc(C2CCN(C)CC2)cc1-c1ccncc1)F
|
C(CCC)CCNc1nc(nc2c1ncn2[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O)SCCCC
|
c1c(cc2c(c1)[C@@H]1[C@@](C2)(C(=O)OCC)c2c(C(=O)N1C(C)C)cccc2)C
|
c1(cc(-c2n[nH]nn2)ccc1)Cc1ncccn1
|
c1c2c3ccccc3sc2c(N)cc1
|
N(CCCNC(=O)OC(C)(C)C)C(=O)CO/N=C/c1c2ccccc2nc2-c3n(c(c4c(c3)[C@@](CC)(C(OC4)=O)O)=O)Cc12
|
c1cc(CCCn2c(=O)[nH]c(=O)c(O)n2)ccc1
|
c1c(NC(c2ccccc2)=O)ccc(c1Nc1nc(ccn1)-c1cnccc1)OC
|
c1cnn(C)c1C(=O)Nc1sc(C)c(-c2ccc(CCC)cc2)c1C#N
|
c1(S(Nc2cc(on2)C)(=O)=O)ccc(cc1)NC(=S)NC(CCC(OC)=O)=O
|
c1nc2c(cccc2)cc1-c1nc2c3ccccc3c3OC(C)(CCc3c2[nH]1)C
|
N1([C@@H](CCC1)C(=O)NCC)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC([C@@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC([C@@H](NC([C@H]1NC(=O)CC1)=O)Cc1c[nH]c2ccccc12)=O)CO)=O
|
c1(c2c(CCCC2)sc1)C(=O)NCCn1cncc1
|
c1(-c2c(C#N)c(n(NS(=O)(=O)c3ccc(C)cc3)c(=O)c2C#N)-c2ccc(cc2)C)ccc(cc1)Cl
|
c12c(C(=O)C(=O)C3C(C(C)(OC2=3)C)n2nnc(c2)COC(=O)C)cccc1
|
c1cccnc1-c1nc(NCCCCCNS(N(CCOC)CCOC)(=O)=O)sc1
|
c1ccc(c(c1Oc1ccc(N2C[C@H](C[C@H]2CC(O)=O)C(F)(F)F)cc1)C)Cc1cc(OC)ccc1F
|
C(=O)([C@H](Cc1c2c(n(C)c1)cccc2)NC(=O)C1CCCCC1)Nc1ccncc1
|
c1c(/C(c2ccccc2)=N/[C@H](C)Cc2c[nH]cn2)c(O)ccc1O
|
c1cc2ccccc2c(c1)Nc1n[n+](-c2ccccc2)c(s1)-c1ccc(NC(=O)C)cc1
|
c1(c(C)c(-c2ccc(Oc3ncccc3OC(F)F)cc2)n(c(=O)[nH]1)C)=O
|
C1COCCN1c1nc(nc2c1scc2C)-c1cccc(c1)O
|
c1(OC)c(OC)cc2c(N)nc(nc2c1)-c1cccc(C)c1
|
O=[N+]([O-])c1cc([N+]([O-])=O)c(NC(C(NNC(c2c(nc(s2)NNC(=O)C)C)=O)=O)=O)cc1
|
C(CC(NCCCN1CCCCC1CC)=O)C(=O)N1CC(C)Oc2c1cccc2
|
C(C([C@H]1CCC2=Cc3c(=O)oc(C)cc3O[C@H]2C1)C)NCc1ccc(c(OCc2ccccc2)c1)OCc1ccccc1
|
c1cccc(-c2ncn(c2C2CC2c2nc(ncc2)N)C)c1
|
C(COc1cccc(I)c1)[N+](C)(C)CCO
|
n1c2c(cc3c(oc(cc3=O)C(=O)[O-])c2CCC)c(C(F)(F)F)cc1C(=O)[O-]
|
N1(C(c2ccc(cc2)Cl)C(OC)=O)C(c2ccc(NCC(C)C)cc2NC(=S)C1c1ccc(Cl)cc1)=O
|
c1ccc2c(cc3c(cccc3)c2C(=O)OCCCCCN(CCCOC(=O)/C=C/c2cc(OC)c(c(OC)c2)OC)CCCOc2ccc3c(c2)oc(=O)cc3)c1
|
N1(CCN(c2c([C@@H](NC(CCN(C)C)=O)C(C)C)cc(C)cc2)CC1)C(=O)[C@@H]1CCO[C@@H]1c1ccc(cc1)Cl
|
c1(Cl)c(=O)n(C)ncc1N1CCN(C(c2ccc(cc2)C(C)C)=O)CC1
|
c1(ccc(cc1)C(N)=N)-c1ccc(cc1)[C@H]1CC[C@@](O)(CC1)CC(O)=O
|
c1c([N+]([O-])=O)ccc(c1)S(NN=C(c1ccccc1)c1ccccc1)(=O)=O
|
c12c(c(C(C)(C)C)n[nH]1)C(N(C2=O)c1ccc(cc1)-c1nocc1)c1c(cccc1)OCCS(=O)(=O)C
|
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