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Upload fragment_signatures.csv

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1
+ fid,smiles,signature_0,signature_1,signature_2,signature_3,signature_4,signature_5,signature_6,signature_7,signature_8,signature_9
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+ C168,C#CCCC1(CCC(=O)N[C@@H]2COC[C@@H]2Oc2cn[nH]c2)N=N1,0,0,0,0,0,0,0,0,0,0
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+ C193,C#CCCC1(CCC(=O)NC(c2ccccn2)c2ccccc2OC)N=N1,0,0,0,0,0,1,0,0,0,0
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+ C203,C#CCCC1(CCC(=O)NC2CCN(c3ccc4nncn4n3)C2)N=N1,0,1,0,0,0,0,0,0,1,0
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+ C205,C#CCCC1(CCNC(=O)c2c(C(F)(F)F)nc3n2CCCC3)N=N1,0,0,1,1,0,0,0,0,0,0
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+ C211,C#CCCC1(CCC(=O)N2CCC3(CN(Cc4ccccc4)CC(C)O3)C2)N=N1,0,0,0,0,0,0,0,0,0,0
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+ C212,C#CCCC1(CCNC(=O)c2cnc3n2C(C)CCC3)N=N1,0,0,1,0,0,0,0,1,0,0
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+ C213,C#CCCC1(CCC(=O)N2CCOC(c3c(Cl)cccc3OC)C2)N=N1,0,0,0,0,0,0,0,1,0,0
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+ C228,C#CCCC1(CCC(=O)N2C[C@@H](O)[C@H](Oc3cccc4c3CCC4)C2)N=N1,1,0,0,0,0,0,0,0,0,0
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+ C237,C#CCCC1(CCC(=O)N2C[C@@H](C)N(CC)[C@@H](C)C2)N=N1,0,0,1,0,0,0,0,0,0,0
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+ C238,C#CCCC1(CCC(=O)NC(Cn2cnc3ccccc32)c2ccc(F)cc2)N=N1,0,0,0,0,1,0,0,0,0,0
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+ C245,C#CCCC1(CCC(=O)NC2CCc3cccc4cccc2c34)N=N1,0,0,0,0,0,0,0,0,0,0
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+ C252,C#CCCC1(CCC(=O)Nc2nnc3n(Cc4cccc(OC)c4)[nH]c(C)c2-3)N=N1,0,0,0,0,0,0,0,0,0,0
237
+ C253,C#CCCC1(CCC(=O)NCCS(=O)(=O)N2CCOCC2)N=N1,0,0,0,0,0,1,0,0,0,0
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+ C264,C#CCCC1(CCC(=O)Nc2cccnc2OCc2ccccc2)N=N1,0,0,0,0,0,0,0,1,0,0
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+ C266,C#CCCC1(CCNC(=O)c2ccc3cnc(C4CC4)n3c2C)N=N1,0,0,0,0,0,0,0,0,0,0
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+ C339,C#CCCC1(CCNC(=O)c2cc(-c3cc(F)ccc3F)on2)N=N1,0,0,0,0,0,0,0,0,0,1
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+ C342,C#CCCC1(CCC(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)C2)N=N1,0,0,0,0,0,0,0,0,1,0
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+ C343,C#CCCC1(CCC(=O)N2CCOC3(C2)C2CC4CC(C2)CC3C4)N=N1,0,0,0,0,0,0,0,0,0,0
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+ C354,C#CCCC1(CCNC(=O)c2cc(OC)nn2-c2ncccc2Cl)N=N1,0,0,0,0,0,0,0,0,0,0
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+ C404,C#CCCC1(CCC(=O)NC(CC)c2nc(C)n[nH]2)N=N1,0,0,0,0,0,0,0,0,0,0
380
+ C405,C#CCCC1(CCNC(=O)C(C)Cc2ccc3c(c2)OCO3)N=N1,0,0,0,0,0,0,0,0,0,0
381
+ C406,C#CCCC1(CCNC(=O)c2ccc(-c3noc(=O)[nH]3)cc2)N=N1,0,0,0,0,0,0,0,0,0,0
382
+ C407,C#CCCC1(CCC(=O)Nc2ccc(C34CC5CC(CC(O)(C5)C3)C4)cc2)N=N1,1,0,0,0,0,0,0,0,0,1
383
+ C408,C#CCCC1(CCNC(=O)C2CCN(c3ccc(C)cc3)C2=O)N=N1,0,0,0,0,0,0,0,0,0,0
384
+ C409,C#CCCC1(CCC(=O)N2CCC3(CC2)C(C)=Nc2ccccc23)N=N1,0,0,0,0,0,1,0,0,0,0
385
+ C410,C#CCCC1(CCNC(=O)c2cccc(N=S3(=O)CCCC3)c2)N=N1,0,0,0,1,0,0,0,0,0,0
386
+ C411,C#CCCC1(CCC(=O)NCc2cnn(CCO)c2)N=N1,0,0,0,0,0,0,0,0,0,0
387
+ C412,C#CCCC1(CCNC(=O)C(C)(C)Cc2cnn[nH]2)N=N1,0,0,0,0,0,0,0,1,0,0
388
+ C413,C#CCCC1(CCNC(=O)c2cc3cccc(OC(F)F)c3o2)N=N1,0,0,0,0,0,0,0,1,0,0
389
+ C414,C#CCCC1(CCC(=O)N2CCC3(CC2)CCC(F)(F)C3)N=N1,0,0,0,0,0,0,0,0,0,0
390
+ C415,C#CCCC1(CCC(=O)NCc2ncc(OC)c(O)n2)N=N1,0,0,0,0,0,0,0,0,0,0
391
+ C416,C#CCCC1(CCNC(=O)c2ccoc2C2(O)CCOCC2)N=N1,0,0,0,1,0,0,0,0,0,0
392
+ C417,C#CCCC1(CCNC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)N=N1,0,1,0,0,0,1,0,0,1,0
393
+ C418,C#CCCC1(CCC(=O)Nc2cn(CC(F)F)nc2OC)N=N1,0,0,0,0,0,0,0,0,0,0
394
+ C419,C#CCCC1(CCNC(=O)Cc2cc(Cl)cc3c2OCC3)N=N1,0,0,0,0,0,0,0,0,0,0
395
+ C420,C#CCCC1(CCNC(=O)c2sc3ncccc3c2Cl)N=N1,0,1,0,0,0,0,0,0,0,0
396
+ C421,C#CCCC1(CCNC(=O)c2nc(OC(C)C)ccc2Cl)N=N1,0,0,0,0,0,0,0,1,0,0
397
+ C422,C#CCCC1(CCC(=O)NC2CC3CCC2(C(F)(F)F)C3)N=N1,0,0,0,0,0,0,0,0,0,0
398
+ C423,C#CCCC1(CCC(=O)NCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)N=N1,0,0,0,0,0,0,0,0,0,1
399
+ C424,C#CCCC1(CCC(=O)Nc2ccc(F)c(N3CCS(=O)(=O)CC3)c2)N=N1,0,0,0,0,0,0,0,1,0,0
400
+ C425,C#CCCC1(CCNC(=O)COC2CCN(C)CC2)N=N1,0,0,1,0,0,0,0,0,0,0
401
+ C426,C#CCCC1(CCNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)N=N1,0,0,0,0,0,0,0,0,0,0
402
+ C427,C#CCCC1(CCC(=O)NC2CCc3n[nH]c(=O)cc3C2)N=N1,0,1,0,0,0,1,0,0,0,0
403
+ C428,C#CCCC1(CCC(=O)N2CCCC(C#N)(c3ccccn3)C2)N=N1,0,1,0,0,0,0,0,0,0,0
404
+ C429,C#CCCC1(CCC(=O)NC(C)c2ccc(-c3csc(C)n3)cc2)N=N1,0,0,0,0,0,0,0,0,0,0
405
+ C430,C#CCCC1(CCNC(=O)c2cn(-c3cccnc3)nc2C2CCOCC2)N=N1,0,1,0,0,0,0,0,0,0,0
406
+ C431,C#CCCC1(CCC(=O)N2CCCC2c2c(OC)n(C)c3ccccc23)N=N1,0,0,0,0,0,0,0,0,0,0
407
+ C432,C#CCCC1(CCNC(=O)c2cc(=O)[nH]c(C3CCOCC3)n2)N=N1,0,0,0,0,0,0,0,0,0,0
408
+ C433,C#CCCC1(CCNC(=O)c2cc(OC)c3c(c2)OCCO3)N=N1,0,0,0,0,0,0,0,0,0,0