Mercurial > repos > ufz > dfpl_train
view test-data/S_dataset.csv @ 0:e0bb949eac45 draft default tip
planemo upload for repository https://github.com/Helmholtz-UFZ/galaxy-tools/tree/main/tools/dfpl commit 66c6acfeff5441c36fba97787ddc5ee3d6a4a6ec
| author | ufz |
|---|---|
| date | Thu, 19 Dec 2024 12:51:21 +0000 |
| parents | |
| children |
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CON(C)C(=O)Nc1ccc(Br)c(Cl)c1,1,1,0,1,1,0,1 CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1,1,1,0,1,1,0,1 COc1ccc(C=CS(=O)(=O)NC(=O)c2ccc(C)cc2Cl)cc1,1,1,1,0,0,1,1 Clc1ccc(cc1)N=C=O,1,1,1,1,0,0,1 Clc1ccccc1c2onc(n2)c3ccncc3,1,1,1,1,0,0,1 Cn1cnc(c1Sc2[nH]cnc3ncnc23)[N+](=O)[O-],1,1,1,1,0,0,1 NC(=O)N(O)C1COc2cc(OCc3ccccc3)ccc12,1,1,0,1,1,0,1 NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,0,1,1,0,1,1,1 O=C1C=C(Oc2ccccc12)c3ccccc3,1,1,1,1,0,0,1 Oc1c(ccc2ccccc12)C(=O)Oc3ccccc3,1,1,0,1,1,0,1 Oc1cccc(Nc2ccccc2)c1,1,1,0,1,0,1,1 c1ccc2cc3c(ccc4ccccc34)cc2c1,1,1,0,1,1,0,1 CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(Cc2cnc(C)nc2N)C=O,1,0,1,1,0,0,1 CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-],1,1,0,0,1,0,1 CC(C)CCOC(=O)c1ccc(cc1)N(C)C,1,1,0,1,0,0,1 CC(C)c1ccc(NC(=O)N(C)C)cc1,1,1,0,1,0,0,1 CC(C)c1ccc2Sc3ccccc3C(=O)c2c1,1,1,0,1,0,0,1 CC(COc1ccc(Oc2ccccc2)cc1)Oc3ccccn3,1,1,0,1,0,0,1 CC1(C)NC(=O)N(C1=O)c2ccc(c(c2)C(F)(F)F)[N+](=O)[O-],1,1,0,0,1,0,1 CC12CCC3C(CCC45OC4C(=C(CC35C)C#N)O)C1CCC2O,1,0,1,1,0,0,1 CC1=C(SCCO1)C(=O)Nc2ccccc2,1,1,0,1,0,0,1 CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O,0,1,1,0,0,1,1 CCCCC(CC)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCC(CC)CCCC,1,0,1,1,0,0,1 CCCCCCn1cc[n+](C)c1,1,1,0,0,1,0,1 CCOC(=O)c1ccc(cc1)N(C)C,1,1,0,1,0,0,1 CCc1cccc(C)c1N(C(C)COC)C(=O)CCl,1,0,0,1,0,1,1 CN1C(=O)C=C(Oc2ccc(F)cc2F)c3cnc(NCC(C)(C)O)nc13,1,1,0,0,0,1,1 CN1CCN(CC1)c2cc3N(C)c4ccccc4Oc3nn2,1,1,0,1,0,0,1 CNC1=C(Cl)C(=O)N(N=C1)c2cccc(c2)C(F)(F)F,1,1,0,1,0,0,1 COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1,1,1,0,1,0,0,1 COC1=CC(=O)OC(=C1)C=Cc2ccccc2,1,1,0,1,0,0,1 COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1,1,1,0,1,0,0,1 COc1ccc2cc(CCC(=O)C)ccc2c1,1,1,0,1,0,0,1 COc1ccc2nc(N)sc2c1,1,1,0,1,0,0,1 Cc1cc(O)c2c(O)c3c(O)cccc3cc2c1,0,1,1,0,0,1,1 Fc1ccc(cc1)N2CCN(CCCN3c4cccc5cccc(c45)S3(=O)=O)CC2,1,1,0,0,1,0,1 Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2,1,1,0,1,0,0,1 NC(=N)N=C(N)NCCc1ccccc1,1,1,0,0,1,0,1 NC(=O)Nc1ccc(Cl)c(Cl)c1,0,1,1,0,1,0,1 NC(Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,0,0,0,1,1,1,1 NNCCc1ccccc1,1,1,0,1,0,0,1 NNc1nncc2ccccc12,1,1,0,1,0,0,1 Nc1ccc(cc1)c2ccc(N)cc2,1,1,0,1,0,0,1 Nc1ccc(cc1)c2ccccc2,1,1,0,1,0,0,1 O=C(C(c1ccccc1)c2ccccc2)C3C(=O)c4ccccc4C3=O,0,1,1,0,0,1,1 O=C(CC(=O)c1ccccc1)c2ccccc2,1,1,0,1,0,0,1 O=C(Nc1ccccc1)Nc2ccccc2,1,1,0,1,0,0,1 O=C(OCCc1ccccc1)C=Cc2ccccc2,1,1,0,1,0,0,1 O=C(OCCc1ccccc1)c2ccccc2,1,1,0,1,0,0,1 c1ccc(cc1)c2cccc(c2)c3ccccc3,1,1,0,1,0,0,1 c1ccc2[nH]c(nc2c1)c3cscn3,1,1,0,1,0,0,1 C(COCC1CO1)OCC2CO2,0,0,0,1,1,0,1 C(c1ccccc1)[n+]2cccc3ccccc23,1,1,0,0,0,0,1 CC(C)CC(C)(O)C#CC(C)(O)CC(C)C,0,1,0,1,0,0,1 CC(C)COC(=O)c1ccc(N)cc1,1,1,0,0,0,0,1 CC(C)c1ccc2cc(ccc2c1)C(C)C,0,1,0,1,0,0,1 CC1(C)CCC(=Cc2ccc(Cl)cc2)C1(O)Cn3cncn3,1,0,0,0,1,0,1 CC12CC(=O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO,1,0,1,0,0,0,1 CC12CCC(=O)C=C1CCC3C4CCC(O)(C(=O)CO)C4(C)CC(=O)C23,1,0,1,0,0,0,1 CC1CCCC1,0,0,1,0,0,1,1 CCC(CO)NC(=O)C1CN(C)C2Cc3c[nH]c4cccc(C2=C1)c34,1,1,0,0,0,0,1 CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(N(C)C)c2ccccc2,0,1,0,0,1,0,1 CCCC1CCCC(=O)O1,0,0,0,1,0,1,1 CCCCC(Cn1cncn1)(C#N)c2ccc(Cl)cc2,0,1,0,1,0,0,1 CCCCCC=CCC=CCCCCCCCC(=O)O,0,0,1,0,0,1,1 CCCCNc1ccc(cc1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC,1,1,0,0,0,0,1 CCCCOc1ccc(CC(=O)NO)cc1,1,1,0,0,0,0,1 CCCOC(=O)c1ccc(N)cc1,1,1,0,0,0,0,1 CCOC(=O)c1ccc(O)cc1,0,1,0,1,0,0,1 CCOP(=S)(OCC)Oc1cc(on1)c2ccccc2,1,1,0,0,0,0,1 CCOc1ccccc1OCCNC(C)Cc2ccc(OC)c(c2)S(=O)(=O)N,1,0,1,0,0,0,1 CCOc1nc(F)cc2nc(nn12)S(=O)(=O)Nc3c(Cl)cccc3Cl,0,0,0,1,0,1,1 CN1C(=O)N(C(=O)C=C1C(F)(F)F)c2ccc(Cl)c(c2)C(=O)OC(C)(C)C(=O)OCC=C,1,1,0,0,0,0,1 CN1C=C(C(=O)C(=C1)c2cccc(c2)C(F)(F)F)c3ccccc3,1,0,0,0,1,0,1 CN1CC(=O)N=C1NC(=O)Nc2cccc(Cl)c2,0,1,0,1,0,0,1 COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(=O)C)C1C)C)c(C=NN5CCN(C)CC5)c(O)c4c3C2=O,1,0,1,0,0,0,1 COc1c2C=CC(=O)Oc2cc3occc13,0,1,0,1,0,0,1 COc1ccc(cc1)n2nc(cc2c3ccc(cc3)S(=O)C)C(F)F,0,1,0,0,1,0,1 CSc1ccc(cc1)C(=O)c2[nH]c(O)nc2C,1,0,1,0,0,0,1 Cc1cc(ccc1N)c2ccc(N)c(C)c2,1,1,0,0,0,0,1 Clc1ccc(OS(=O)(=O)c2ccccc2)c(Cl)c1,1,1,0,0,0,0,1 Clc1ccc(cc1)S(=O)(=O)c2ccc(Cl)cc2,1,1,0,0,0,0,1 Clc1ccc(cc1)S(=O)(=O)c2ccccc2,1,1,0,0,0,0,1 Clc1ccccc1c2nnc(nn2)c3ccccc3Cl,0,1,0,1,0,0,1 Clc1nc(Cl)c(Cl)c(Cl)c1Cl,0,1,1,0,0,0,1 IC#CCCCCCCCCC(=O)Oc1ccccc1,0,0,0,0,1,1,1 Nc1ccc(Cl)cc1,0,1,0,0,0,1,1 OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0,1,0,1,0,0,1 OC(=O)CCCCCCNC1c2ccccc2CCc3ccccc13,0,0,0,1,1,0,1 OC(=O)CN1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c3ccc(Cl)cc13,0,0,1,0,0,1,1 OC(c1ccc(F)cc1)(c2cncnc2)c3ccccc3Cl,0,1,0,1,0,0,1 ONc1ccccc1,0,1,0,1,0,0,1 Oc1ccc(Cl)c(Cl)c1Cl,1,1,0,0,0,0,1 c1ccc2cc3c4ccccc4c5ccccc5c3cc2c1,0,1,0,1,0,0,1 c1ccc2cc3ccccc3cc2c1,0,1,0,1,0,0,1 C(CNCc1ccccc1)NCc2ccccc2,0,0,0,0,1,0,1 C(Cc1ccncc1)Cc2ccncc2,0,0,0,1,0,0,1 C1CCCNCC1,0,0,0,1,0,0,1 C1CN2CC(N=C2S1)c3ccccc3,0,1,0,0,0,0,1 CC(=O)CC(C1=C(O)Oc2ccccc2C1=O)c3ccc(Cl)cc3,0,0,0,0,0,1,1 CC(=O)CC(C1=C(O)Oc2ccccc2C1=O)c3ccc(cc3)[N+](=O)[O-],0,0,0,0,0,1,1 CC(=O)OCC1=C(N2C(SC1)C(NC(=O)Cc3cccs3)C2=O)C(=O)O,0,1,0,0,0,0,1 CC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,0,0,1,0,0,0,1 CC(=O)Oc1cc2CN(CCc2s1)C(C(=O)C3CC3)c4ccccc4F,0,0,1,0,0,0,1 CC(C(=O)O)c1ccc(c(F)c1)c2ccccc2,0,0,0,0,0,1,1 CC(C(=O)O)c1cccc(Oc2ccccc2)c1,0,0,0,0,0,1,1 CC(C)(C(=O)c1cccnc1)c2cccnc2,0,0,0,1,0,0,1 CC(C)(C)C(=O)Oc1ccc(cc1)S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O,1,0,0,0,0,0,1 CC(C)(C)NC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C,1,0,0,0,0,0,1 CC(C)(C1CCC(O)CC1)C2CCC(O)CC2,0,1,0,0,0,0,1 CC(C)(O)c1coc(c1)S(=O)(=O)NC(=O)Nc2c3CCCc3cc4CCCc24,0,1,0,0,0,0,1 CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O,0,0,0,0,0,1,1 CC(C)(Oc1ccc(cc1)C2CC2(Cl)Cl)C(=O)O,0,0,0,0,0,1,1 CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(Cl)cc3,0,0,0,0,1,0,1 CC(C)C(OC(=O)C(C)C)C(C)(C)COC(=O)C(C)C,0,1,0,0,0,0,1 CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C,1,0,0,0,0,0,1 CC(C)CCOC(=O)C=Cc1ccccc1,0,1,0,0,0,0,1 CC(C)Cc1ccc(CC(=O)O)cc1,0,0,0,0,0,1,1 CC(C)OC(=O)C,0,0,0,1,0,0,1 CC(C)OC(=O)OCOP(=O)(COC(C)Cn1cnc2c(N)ncnc12)OCOC(=O)OC(C)C,0,0,0,0,1,0,1 CC(CCOC(=O)C)CC(C)(C)C,0,0,0,0,1,0,1 CC(O)C1C2C(C)C(=C(N2C1=O)C(=O)O)SC3CNC(CNS(=O)(=O)N)C3,0,0,0,0,1,0,1 CC(O)C1C2SC(=C(N2C1=O)C(=O)O)C3CCCO3,0,0,1,0,0,0,1 CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O,0,0,0,0,0,1,1 CC12CC1(C)C(=O)N(C2=O)c3cc(Cl)cc(Cl)c3,1,0,0,0,0,0,1 CC12CCCC1C3CCC4CC(O)CCC4(C)C3CC2,0,1,0,0,0,0,1 CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCCCC5=N1,0,1,0,0,0,0,1 CC1=NN(C(=O)C1)c2ccccc2,0,0,0,0,0,1,1 CC1C2Cc3ccc(O)cc3C1(C)CCN2CC=C(C)C,0,0,0,0,1,0,1 CC1CN(CC(C)N1)c2c(F)c(F)c3C(=O)C(=CN(C4CC4)c3c2F)C(=O)O,1,0,0,0,0,0,1 CC1OC(C(O)C1O)N2C=C(F)C(=O)NC2=O,0,1,0,0,0,0,1 CC=CC=CC=O,1,0,0,0,0,0,1 CCC(C)(C)OC,0,1,0,0,0,0,1 CCC(C)(C)c1ccc(O)cc1,0,1,0,0,0,0,1 CCC1CC(N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)C)c3cc(ccc3N1C(=O)OC(C)C)C(F)(F)F,1,0,0,0,0,0,1 CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)c(c1)C(=O)OCC(CC)CCCC,1,0,0,0,0,0,1 CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5,0,0,0,0,0,1,1 CCCCCC(=Cc1ccccc1)C=O,0,0,0,0,1,0,1 CCCCCCC(O)CCCCCCCCCCC(=O)O,0,0,0,0,0,1,1 CCCCCCCCC=CCCCCCCCC(=O)O,0,0,0,0,0,1,1 CCCCCCCCCCCCCCCCOS(=O)(=O)O,0,0,0,0,1,0,1 CCCCCCCCCCCCOS(=O)(=O)O,0,0,0,0,1,0,1 CCCCCCCCCCOS(=O)(=O)O,0,0,0,0,0,1,1 CCCCCCCCCOS(=O)(=O)O,0,0,0,0,0,1,1 CCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1,0,1,0,0,0,0,1 CCCCN(CC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],0,0,0,0,1,0,1 CCCCNc1ccc(cc1)C(=O)OCCN(CC)CC,0,0,0,0,1,0,1 CCCCOC(=O)CC(CC(=O)OCCCC)(OC(=O)C)C(=O)OCCCC,0,0,0,0,1,0,1 CCCCOC(=O)c1ccccc1C(=O)OCc2ccccc2,0,1,0,0,0,0,1 CCCCOCCOCCSC#N,0,0,0,0,0,1,1 CCCC[P+](CC)(CCCC)CCCC,1,0,0,0,0,0,1 CCCC[P+](CCCC)(CCCC)CCCC,1,0,0,0,0,0,1 CCCOC(=O)c1ccc(nc1)C(=O)OCCC,0,0,0,1,0,0,1 CCN(CC)C(=O)C(=C(C)OP(=O)(OC)OC)Cl,0,0,0,0,0,1,1 CCN(Cc1ccncc1)C(=O)C(CO)c2ccccc2,0,0,0,1,0,0,1 CCN1C=C(C(=O)O)C(=O)c2cnc(nc12)N3CCCC3,0,1,0,0,0,0,1 CCNC(=O)NC(=O)C(=NOC)C#N,0,0,1,0,0,0,1 CCOC(=O)C(=C)C#N,0,0,0,1,0,0,1 CCOC(Cc1ccc(OCCc2ccc(OS(=O)(=O)C)cc2)cc1)C(=O)O,0,0,0,0,0,1,1 CCOc1ccc(C=CC)cc1O,0,1,0,0,0,0,1 CCOc1ccc2ccccc2c1C(=O)NC3C4SC(C)(C)C(N4C3=O)C(=O)O,0,0,1,0,0,0,1 CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-],0,1,0,0,0,0,1 CC[N+]1(CC)CCC(=C(c2ccccc2)c3ccccc3)C1C,1,0,0,0,0,0,1 CN1CCCN=C1C=Cc2cccs2,0,1,0,0,0,0,1 CNC(=O)ON=C(CSC)C(C)(C)C,0,0,0,0,1,0,1 CNc1[nH]cnc2ncnc12,0,0,0,1,0,0,1 COC(=O)C1=CCCN(C)C1,1,0,0,0,0,0,1 COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,0,1,0,0,0,0,1 COC(C)(C)CCCC(C)CC=CC(=CC(=O)OC(C)C)C,0,0,1,0,0,0,1 COC1CC(=C(c2cccs2)c3cccs3)C[N+](C)(C)C1,1,0,0,0,0,0,1 COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl,0,1,0,0,0,0,1 COP(=S)(OC)Oc1ccc(cc1)S(=O)(=O)N,1,0,0,0,0,0,1 COc1cc(C)nc(n1)n2nc(C)cc2OC,1,0,0,0,0,0,1 COc1cc(C=O)ccc1O,0,1,0,0,0,0,1 COc1cc(C=O)ccc1OC(=O)C(C)C,0,1,0,0,0,0,1 COc1cc(CCC(=O)C)ccc1O,0,1,0,0,0,0,1 COc1cc2nc(nc(N)c2cc1OC)N(C)CCCNC(=O)C3CCCO3,0,1,0,0,0,0,1 COc1ccc(C(=O)c2ccccc2)c(O)c1,0,1,0,0,0,0,1 COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3,0,0,0,0,0,1,1 COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,0,1,0,0,0,0,1 CS(=O)(=O)NC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-],0,0,0,0,0,1,1 CS(=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+](=O)[O-],0,0,0,0,0,1,1 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Cc1nnc2CN=C(c3ccccc3Cl)c4cc(Br)sc4n12,1,1,1,1,,,1 CC(C)(CO)CO,0,,0,0,0,0,0 C=CC(=O)OCCOc1ccccc1,,,1,0,1,,1 COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c3ccc(Cl)cc3,,0,,0,0,1,1 Cc1ccc(cc1)C(=O)O,0,0,0,0,0,0,0 Oc1ccc(C=C(C#N)C#N)cc1O,1,,0,0,,0,1 COc1cc(CC=C)ccc1O,0,0,0,0,0,0,0 OC(=O)C1=CN(c2ccc(F)cc2)c3cc(N4CCNCC4)c(F)cc3C1=O,1,,0,0,0,,1 CCC(C)(O)C#C,0,,0,0,0,,0 CNC(=O)NC,0,0,0,0,,0,0 NC(CSSCC(N)C(=O)O)C(=O)O,,0,0,0,0,0,0 C[N+]1(C)C2CC(CC1C3OC23)OC(=O)C(O)(c4cccs4)c5cccs5,0,,,0,0,,0 OC(=O)C=CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2nccs2,0,,0,0,0,,0 C[N+]1(C)CCCCC1,0,0,0,0,,0,0 OCNC(=O)NCO,0,0,0,0,0,0,0 OC(=O)c1ccc2c(c1)nc(C(=O)NC3CCN(CC3)C4CC4)n2Cc5cc(on5)c6ccc(Cl)s6,,1,0,0,0,1,1 Cc1ccc(O)c(N)c1,,1,0,,,1,1 OCC1OC2OC3C(O)C(O)C(OC3CO)OC4C(O)C(O)C(OC4CO)OC5C(O)C(O)C(OC5CO)OC6C(O)C(O)C(OC6CO)OC7C(O)C(O)C(OC7CO)OC8C(O)C(O)C(OC8CO)OC9C(O)C(O)C(OC9CO)OC1C(O)C2O,0,0,0,0,0,0,0 CCCCCCCCCCCCN1CCCC1=O,0,,,,,,0 CNc1ccc(cc1)[N+](=O)[O-],,,,,,0,0 Cc1ccc(cc1[N+](=O)[O-])C(=O)O,0,0,0,0,0,0,0 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CCCCCC=CCCC=O,0,0,0,0,0,0,0 Oc1c(ccc2c(cccc12)S(=O)(=O)O)[N+]#N,0,,0,0,0,0,0 Cc1ccc(S)cc1,0,,0,0,0,,0 COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC12,0,0,0,0,0,0,0 CC12CCC3C(CCC4=C3CCC(=O)C4)C1CCC2(O)C#C,1,1,1,0,1,,1 CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12,1,,0,,,1,1 Oc1cc2CC3(O)COc4c(O)c(O)ccc4C3c2cc1O,,,0,,,0,0 CCCCCCO,0,0,0,0,0,0,0 COc1cc2CC[N+](C)(CCCOC(=O)CCC=CCCC(=O)OCCC[N+]3(C)CCc4cc(OC)c(OC)cc4C3Cc5cc(OC)c(OC)c(OC)c5)C(Cc6cc(OC)c(OC)c(OC)c6)c2cc1OC,0,,0,0,0,,0 COCC(C)O,0,0,0,0,0,0,0 O=C(OCc1ccccc1)N=NC(=O)OCc2ccccc2,,1,0,,,,1 CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F,1,1,0,0,,,1 COc1cc(CC(C)N)cc2OCOc12,0,,0,0,0,0,0 CC1=CN(C(=O)C=C1)c2ccccc2,0,0,0,0,,0,0 CCCOC(=O)c1ccccc1O,0,,0,0,,,0 Oc1c([nH]c2ccccc12)C3=Nc4ccccc4C3=O,0,0,0,0,0,0,0 ClC(=C(Cl)Cl)Cl,0,,0,0,0,0,0 CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)C(O)C(OC(=O)C)(C(C(OC)C23)C14)C5C6OC(=O)c7ccccc7,0,,0,0,0,,0 CCOC(=O)C=CC(=O)O,0,0,0,0,,0,0 C=CC(=O)OCCOCCOCCOCCOC(=O)C=C,1,1,,,,1,1 CN(C)CCN(C)C,0,0,,0,0,0,0 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Cc1cc(ccc1N=Nc2cc(c3ccccc3c2N)S(=O)(=O)O)c4ccc(N=Nc5cc(c6ccccc6c5N)S(=O)(=O)O)c(C)c4,,1,1,1,,,1 ClC=CCl,0,0,0,0,0,0,0 CC(C=CC(C)C(C)(C)O)C1CCC2C(=CC=C3CC(O)CC(O)C3)CCCC12C,0,1,,0,,,1 CCOc1cccc(c1)C2(CCC(C)CC2)N3CCN(CC3)c4ccccc4,0,,0,0,0,0,0 CC(=O)OC1C(O)C2C(C)(C)CCC(O)C2(C)C3(O)C(=O)CC(C)(OC13C)C=C,,1,1,1,1,0,1 CC=C(C)C(=O)OCC=C(C)CCC=C(C)C,0,0,0,0,0,0,0 OC(=O)c1ccc(O)cc1O,0,0,,0,0,0,0 CCCN(C1CCN(CC1)C(=O)C2CCNCC2)C3CCc4ccc(OC)cc4C3,,,0,,,0,0 Cc1cccc(C)c1O,0,0,0,0,0,0,0 COP(=S)(OC)Oc1ccc(cc1Cl)[N+](=O)[O-],,,0,0,0,0,0 COCC1=C(N2C(SC1)C(NC(=O)C(=NOC)c3csc(N)n3)C2=O)C(=O)OC(C)OC(=O)OC(C)C,1,,,,0,,1 NC1=NC(=O)N(C=C1)C2OC(CO)C(O)C2O,1,,,0,,0,1 O=C(OCC=Cc1ccccc1)C=Cc2ccccc2,0,0,0,,0,0,0 CCNc1nc(Cl)nc(NC(C)C)n1,0,0,0,0,0,0,0 OCC(O)CO,0,0,0,0,0,0,0 OCCCCCCO,0,0,0,,0,0,0 COc1ccc2CC3C4C=CC(O)C5Oc1c2C45CCN3C,0,0,0,0,0,,0 Clc1ccc(cc1)C2C(=O)c3ccccc3C2=O,,,0,0,0,,0 CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O,1,1,,0,,,1 ClP(Cl)(Cl)(Cl)Cl,0,0,0,0,,0,0 CCCCCCCCCCCCCCCC(=O)OC1CC(=C(C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)CC(CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C)C)C(C)(C)C1)C,0,,,0,,,0 Oc1nc(Cl)c(Cl)cc1Cl,,,0,,1,1,1 O=C(OCCOCCOC(=O)c1ccccc1)c2ccccc2,0,0,0,0,0,0,0 COc1cc(CC(C)N)c(OC)cc1Br,0,0,0,0,,,0 CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24,1,,0,0,,1,1 COc1cc(CC=C)cc(C(=O)NCCO)c1O,0,0,0,0,0,0,0 Cc1ccc(cc1)S(=O)(=O)NC2CCCCC2,1,1,0,,0,,1 COC(=O)C(Br)CBr,0,0,0,,,,0 COC(=O)c1ccc(CBr)cc1,1,1,0,1,,0,1 CC1CC(=CC(C)C1C=O)C,0,0,0,0,0,0,0 Cc1cc(C)c(N)c(Cl)c1,0,0,0,0,0,0,0 S=P(N1CC1)(N2CC2)N3CC3,0,0,0,0,,0,0 CCCCCCOC(=O)CCCCC,0,0,0,0,0,0,0 CCOC(=O)c1c(N)sc2CN(Cc3ccccc3)CCc12,,1,0,0,1,0,1 Cc1ccccc1OCC(O)CO,0,,0,0,0,0,0 CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)c3ccccc3)C1=O,0,0,0,,0,0,0 CCN(CC)CCOC(=O)C1(CCCC1)c2ccccc2,0,0,0,0,,0,0 CCN(Cc1cccc(c1)S(=O)(=O)O)c2ccc(cc2)C(=C3C=CC(=[N+](CC)Cc4cccc(c4)S(=O)(=O)O)C=C3)c5ccccc5,0,0,0,0,,,0 CCOP(=S)(OCC)Oc1cc(Cl)c(Br)cc1Cl,,,0,0,1,,1 O=C(OCC1CO1)C2CCCCC2C(=O)OCC3CO3,1,1,0,,,0,1 COC1C(CC(=O)OC(C)CC=CC=CC(OC2CCC(C(C)O2)N(C)C)C(C)CC(CC=O)C1OC3OC(C)C(OC4CC(C)(O)C(O)C(C)O4)C(C3O)N(C)C)OC(=O)C,0,0,,0,,0,0 COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl,,1,,,,,1 CCC(=O)OC1(C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C)C(=O)COC,,1,,,,,1 CC(C)NC(=O)c1ccccc1N,0,0,0,0,0,0,0 CCN(CC)CCOc1ccc2nc(sc2c1)N(C)C,1,1,0,1,0,,1 CCCOC(=O)c1ccccc1C(=O)OCCC,0,0,0,0,0,0,0 CC(=C)C(=O)OCCCCCCOC(=O)C(=C)C,,0,,1,0,0,1 O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,0,0,0,0,0,0,0 SC1=NC=NC2N=CNC12,1,1,,1,0,,1 CSC1=NN=C(C(=O)N1N)C(C)(C)C,0,0,0,0,0,0,0 CCCCCCCCCCn1cc[n+](C)c1,1,1,,1,1,0,1 CCCCOCC(C)O,0,0,0,0,0,0,0 CC(=CCC=C(C)C=C)C,0,0,,,,0,0 NC(Cc1c[nH]c2ccccc12)C(=O)O,0,0,0,0,0,0,0 CCCCCCC(C)Nc1ccc(Nc2ccccc2)cc1,,1,,,,,1 CN(C1CCCCC1)C2CCCCC2,0,0,0,0,0,0,0 Oc1ccc(cc1CC=C)S(=O)(=O)c2ccc(O)c(CC=C)c2,1,1,,1,,,1 CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccccc3,1,1,,,,1,1 CN1CCCC1,0,0,0,0,0,0,0 CC(C)C(C)C=CC(C)C1CCC2C(=CC=C3CC(O)CC(O)C3=C)CCCC12C,1,,,,,,1 Cc1ccc(cc1)S(=O)(=O)Oc2ccc(cc2)N=Nc3ccc(cc3C)c4ccc(N=Nc5c(O)ccc6cc(cc(c56)S(=O)(=O)O)S(=O)(=O)O)c(C)c4,,,,,,0,0 Cc1ccc2c(C)cccc2c1,0,0,0,0,0,0,0 CC(=C)CC(C)(C)C,0,0,0,0,0,0,0 Brc1cccc(C=O)c1,0,0,0,0,0,0,0 Oc1ccc2cc(SSc3ccc4cc(O)ccc4c3)ccc2c1,,1,,,,1,1 CC12CCC3C(CCC4=C(Cl)C(=O)CCC34C)C1CCC2O,1,1,1,1,1,,1 CCCN(CCC)N=O,0,0,0,0,0,0,0 Oc1oc2ccccc2n1,0,0,0,0,0,0,0 OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3,1,,0,0,,0,1 COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1,0,0,0,0,0,0,0 Cc1ccccc1C(=O)Nc2ccc(C(=O)N3CCCC(O)c4cc(Cl)ccc34)c(C)c2,1,,,,1,,1 OC(=O)c1ccccc1C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nccs3,0,0,0,0,0,0,0 CN1C(=O)N(C)C(=O)C(=C1N)N=O,0,0,0,,0,0,0 c1ccc2cnncc2c1,0,0,,0,,0,0 CN1CC2CC1CN2c3cc4N(C=C(C(=O)O)C(=O)c4cc3F)C5CC5,0,,,,0,0,0 NCc1cccnc1,0,0,0,0,0,0,0 COC(=O)CCC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(CCC(=O)O)c5C)C6(C)C(C(=O)OC)C(=CC=C46)C(=O)OC)c(C)c3C=C,,,,0,,,0 Cc1ccc(C)c(C)c1,0,0,0,0,0,0,0 CC1COC(=O)O1,0,0,0,0,0,0,0 OCC1OC(O)C(O)C(O)C1O,0,0,0,0,0,0,0 Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,,1,,0,,0,1 CCOC(=O)NC(O)C(Cl)(Cl)Cl,0,0,0,0,0,0,0 CC(CN1c2ccccc2Sc3cccnc13)N(C)C,0,,1,1,,,1 CC(Br)C(=O)O,0,,0,0,0,0,0 Clc1ccc(cc1Cl)N=C=O,,,,,0,1,1 COc1ccc(cc1)C2C(=O)c3ccccc3C2=O,0,0,0,0,0,0,0 Cc1cc(c(N)cc1Cl)S(=O)(=O)O,0,0,0,0,0,0,0 S(Sc1ccccc1)c2ccccc2,0,0,,0,0,0,0 CC(Cl)C(=O)O,0,,0,0,,0,0 OC(CCN1CCCC1)(C2CCCCC2)c3ccccc3,0,0,0,0,0,0,0 CC(O)C(CO)C(C)O,0,0,0,0,0,0,0 OC(=O)C=C,0,0,0,0,0,0,0 CC1CCC2C(C)C(O)OC3OC4(C)CCC1C23OO4,1,1,,,,1,1 CC(C(=O)O)c1ccc(C2CCCCC2)c3ccccc13,,,,,,1,1 CC(C)(COC(=O)c1ccccc1)COC(=O)c2ccccc2,0,0,0,0,0,0,0 OP(=O)(O)OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F,0,,0,0,0,,0 S=C=Nc1ccc(cc1)N=C=S,0,1,0,0,0,,1 NC(=O)C1CC2(NC(=O)NC2=O)c3cc(F)ccc3O1,0,,0,0,0,,0 COc1ccc(CO)cc1,0,0,0,0,0,0,0 Oc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O,1,1,,1,,1,1 C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C,1,1,,,,1,1 COc1ccc(NC(=O)C)cc1N,0,,0,0,0,0,0 CN1CCN(CC1)c2cc3N(C=C(C(=O)O)C(=O)c3cc2F)c4ccc(F)cc4,,1,0,0,0,,1 COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1,,0,,0,0,0,0 CC1CCc2cc(F)cc3C(=O)C(=CN1c23)C(=O)O,0,0,,0,0,0,0 OCC1(CO)COCOC1,0,0,0,0,0,0,0 CC(=O)OCC=C,0,0,0,0,0,0,0 CCCCCCC(=O)CCCCCCC=CCC(O)C(O)C(N)(CO)C(=O)O,0,0,0,0,0,0,0 CC(=O)C=Cc1ccc2OCOc2c1,1,1,,,,1,1 NS(=O)(=O)c1cc2c(NC=NS2(=O)=O)cc1Cl,0,0,0,0,0,0,0 NC(CCCN=C(N)N)C(=O)O,0,0,0,0,0,0,0 O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3,1,0,0,0,0,,1 OC(=O)CC(Cl)C(=O)O,0,0,0,0,0,,0 CN(CC#C)Cc1ccccc1,0,0,0,0,0,0,0 CC(C)(C)NCC(O)COc1nsnc1N2CCOCC2,0,0,0,0,0,0,0 CCc1ccccc1,0,0,0,0,,0,0 NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(=N)N)cc1,1,1,1,1,,0,1 C=CN1CCCC1=O,0,0,0,0,0,0,0 CO[P+](=O)OC,0,0,0,0,0,0,0 CCN(N=O)C(=O)N,0,0,0,0,0,0,0 COCc1ccc(COC)cc1,0,0,0,0,0,0,0 CCCC(C)CO,0,0,0,0,0,0,0 Cc1nc(Nc2ncc(s2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4,1,1,1,,,1,1 OC(=O)C(Cl)Br,0,0,0,0,0,0,0 CC(C)(C)OC(=O)C=C,0,0,0,0,0,0,0 CC(C)(C)c1ccc(S)cc1,0,1,,,,0,1 C1CCC2OC2C1,0,0,0,0,0,0,0 O=C1CC2CC1C3CCCC23,1,,1,0,0,0,1 Oc1ccccc1c2ccccc2,0,0,0,0,0,0,0 CSSc1ccoc1C,0,0,0,0,0,0,0 Cc1cc(C)c(cc1N=Nc2cc(c3ccccc3c2O)S(=O)(=O)O)S(=O)(=O)O,0,,0,0,,0,0 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