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Tests for methods that filter out compounds by large feature values or molecular weight
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+283
-14
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‎atomsci/ddm/test/test_datasets/Molport_test.csv‎

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1+
compound_id,SMILES,base_rdkit_smiles,dummy_response
2+
MolPort-008-351-270,O=CN1CCN(C(=O)Cn2ccc3ccc(Br)cc32)CC1,O=CN1CCN(C(=O)Cn2ccc3ccc(Br)cc32)CC1,0
3+
MolPort-008-351-272,O=C(Nc1ccc(O)cc1)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,O=C(Nc1ccc(O)cc1)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,0
4+
MolPort-008-351-275,O=C(C1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2)N1CCCC1,O=C(C1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2)N1CCCC1,0
5+
MolPort-008-351-276,COc1ccccc1NC(=O)c1nnn2c1[nH]c(=O)c1cc(Cl)ccc12,COc1ccccc1NC(=O)c1nnn2c1[nH]c(=O)c1cc(Cl)ccc12,0
6+
MolPort-008-351-277,COc1ccc(NC(=O)C2CC(=O)N(c3ccc(OC)cc3OC)C2)c(OC)c1,COc1ccc(NC(=O)C2CC(=O)N(c3ccc(OC)cc3OC)C2)c(OC)c1,0
7+
MolPort-008-351-280,COc1ccc(N2CC(C(=O)Nc3ccc4oc(=O)ccc4c3)CC2=O)c(OC)c1,COc1ccc(N2CC(C(=O)Nc3ccc4oc(=O)ccc4c3)CC2=O)c(OC)c1,0
8+
MolPort-008-351-281,O=c1c(-c2nc(-c3ccc(F)cc3)no2)c[nH]c2ccccc12,O=c1c(-c2nc(-c3ccc(F)cc3)no2)c[nH]c2ccccc12,0
9+
MolPort-008-351-282,O=C1CC(C(=O)Nc2ccc(Cl)cc2)n2nc(-c3ccccc3)cc2N1,O=C1CC(C(=O)Nc2ccc(Cl)cc2)n2nc(-c3ccccc3)cc2N1,0
10+
MolPort-008-351-283,COc1ccc(NC(=O)CCC(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)cc1OC,COc1ccc(NC(=O)CCC(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)cc1OC,0
11+
MolPort-008-351-285,COC(=O)c1nnsc1NC(=O)Cc1c(C)c2ccc(OC)cc2oc1=O,COC(=O)c1nnsc1NC(=O)Cc1c(C)c2ccc(OC)cc2oc1=O,0
12+
MolPort-008-351-286,O=C1Nc2ccccc2CCC1Sc1nc2ccccc2c(=O)[nH]1,O=C1Nc2ccccc2CCC1Sc1nc2ccccc2c(=O)[nH]1,0
13+
MolPort-008-351-288,Cc1nn(-c2ncccn2)c2c1C(c1ccc(F)cc1Cl)SCC(=O)N2,Cc1nn(-c2ncccn2)c2c1C(c1ccc(F)cc1Cl)SCC(=O)N2,0
14+
MolPort-008-351-290,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCC(C(=O)Nc2ccc(C(C)(C)C)cc2)C1,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCC(C(=O)Nc2ccc(C(C)(C)C)cc2)C1,0
15+
MolPort-008-351-291,O=C(Nc1nc2ccccc2s1)[C@@H](c1ccccc1)n1cnnn1,O=C(Nc1nc2ccccc2s1)[C@@H](c1ccccc1)n1cnnn1,0
16+
MolPort-008-351-292,COc1ccc(C2CC(=O)Nc3c2c(C)nn3-c2ccc(OC)nn2)c(OC)c1,COc1ccc(C2CC(=O)Nc3c2c(C)nn3-c2ccc(OC)nn2)c(OC)c1,0
17+
MolPort-008-351-293,Cc1ccc(NC(=O)c2sc3c(c2C)C(c2ccsc2)CC(=O)N3)cc1,Cc1ccc(NC(=O)c2sc3c(c2C)C(c2ccsc2)CC(=O)N3)cc1,0
18+
MolPort-008-351-294,O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NCCC(c1ccccc1)c1ccccc1,O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NCCC(c1ccccc1)c1ccccc1,0
19+
MolPort-008-351-295,O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc2C1,O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc2C1,0
20+
MolPort-008-351-296,NC(=O)C1CCN(C(=O)[C@H]2CC[C@H](Cn3c(=O)[nH]c4ccccc4c3=O)CC2)CC1,NC(=O)C1CCN(C(=O)[C@H]2CC[C@H](Cn3c(=O)[nH]c4ccccc4c3=O)CC2)CC1,0
21+
MolPort-008-351-297,CC(C)CN1C(=O)C2(CC(=O)Nc3c2cnn3-c2ccc(F)cc2)c2ccc(F)cc21,CC(C)CN1C(=O)C2(CC(=O)Nc3c2cnn3-c2ccc(F)cc2)c2ccc(F)cc21,0
22+
MolPort-008-351-298,COc1ccccc1C1CC(=O)Nc2sc(C(=O)Nc3ccccc3F)c(C)c21,COc1ccccc1C1CC(=O)Nc2sc(C(=O)Nc3ccccc3F)c(C)c21,0
23+
MolPort-008-351-299,COCCCN1C(=O)c2ccc(C(=O)Nc3nnc(C)s3)cc2C1=O,COCCCN1C(=O)c2ccc(C(=O)Nc3nnc(C)s3)cc2C1=O,0
24+
MolPort-008-351-301,O=C1CC2(C(=O)Nc3c(Cl)cccc32)c2cnn(-c3ccc(C(F)(F)F)cc3)c2N1,O=C1CC2(C(=O)Nc3c(Cl)cccc32)c2cnn(-c3ccc(C(F)(F)F)cc3)c2N1,0
25+
MolPort-008-351-302,CC(C)(C)c1cc(-c2nn3c(-c4ccccc4Cl)nnc3s2)[nH]n1,CC(C)(C)c1cc(-c2nn3c(-c4ccccc4Cl)nnc3s2)[nH]n1,0
26+
MolPort-008-351-305,CC(C)(C)n1ncc2c1NC(=O)CC21C(=O)N(Cc2ccccc2)c2ccccc21,CC(C)(C)n1ncc2c1NC(=O)CC21C(=O)N(Cc2ccccc2)c2ccccc21,0
27+
MolPort-008-351-306,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCC(C(=O)Nc2ccc(C(F)(F)F)cc2)C1,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCC(C(=O)Nc2ccc(C(F)(F)F)cc2)C1,0
28+
MolPort-008-351-307,O=C1CC2(C(=O)Nc3ccc(Br)cc32)c2sc(C(=O)O)c(-c3ccccc3)c2N1,O=C1CC2(C(=O)Nc3ccc(Br)cc32)c2sc(C(=O)O)c(-c3ccccc3)c2N1,0
29+
MolPort-008-351-308,O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccn1,O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccn1,0
30+
MolPort-008-351-309,Cc1c(-c2ccccc2)nn2c1NC(=O)CC2C(=O)Nc1ccccc1Cl,Cc1c(-c2ccccc2)nn2c1NC(=O)CC2C(=O)Nc1ccccc1Cl,0
31+
MolPort-008-351-311,COc1ccccc1CN1CC(C(=O)Nc2nc(C)cs2)CC1=O,COc1ccccc1CN1CC(C(=O)Nc2nc(C)cs2)CC1=O,0
32+
MolPort-008-351-312,Nc1nc(N2CCN(Cc3ccccc3Cl)CC2)c2nc[nH]c2n1,Nc1nc(N2CCN(Cc3ccccc3Cl)CC2)c2nc[nH]c2n1,0
33+
MolPort-008-351-313,O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NC1CCN(Cc2ccccc2)CC1,O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NC1CCN(Cc2ccccc2)CC1,0
34+
MolPort-008-351-314,CCCc1cc(=O)oc2cc(OCC(=O)Nc3nnc(COC)s3)c(Cl)cc12,CCCc1cc(=O)oc2cc(OCC(=O)Nc3nnc(COC)s3)c(Cl)cc12,0
35+
MolPort-008-351-315,CN1C(=O)C2(CC(=O)Nc3[nH]ncc32)c2cc(Cl)ccc21,CN1C(=O)C2(CC(=O)Nc3[nH]ncc32)c2cc(Cl)ccc21,0
36+
MolPort-008-351-316,CCOC(=O)Cc1csc(NC(=O)c2snnc2C)n1,CCOC(=O)Cc1csc(NC(=O)c2snnc2C)n1,0
37+
MolPort-008-351-317,COc1cc(C2SCC(=O)Nc3c2c(C)nn3-c2ncccn2)cc(OC)c1OC,COc1cc(C2SCC(=O)Nc3c2c(C)nn3-c2ncccn2)cc(OC)c1OC,0
38+
MolPort-008-351-318,C=CCN1C(=O)C2(CC(=O)Nc3c2cnn3-c2ccc(OC)cc2)c2cccc(C)c21,C=CCN1C(=O)C2(CC(=O)Nc3c2cnn3-c2ccc(OC)cc2)c2cccc(C)c21,0
39+
MolPort-008-351-319,CN(Cc1ccccc1)C(=O)CCCCCn1c(=O)[nH]c2ccccc2c1=O,CN(Cc1ccccc1)C(=O)CCCCCn1c(=O)[nH]c2ccccc2c1=O,0
40+
MolPort-008-351-320,Cc1csc(NC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)n1,Cc1csc(NC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)n1,0
41+
MolPort-008-351-321,C=CCN1C(=O)C2(CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)c2cc(C)ccc21,C=CCN1C(=O)C2(CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)c2cc(C)ccc21,0
42+
MolPort-008-351-322,O=c1[nH]c2ccccc2c(=O)n1C[C@H]1CC[C@H](C(=O)N2CCSCC2)CC1,O=c1[nH]c2ccccc2c(=O)n1C[C@H]1CC[C@H](C(=O)N2CCSCC2)CC1,0
43+
MolPort-008-351-323,O=C(C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NCCc1c[nH]cn1,O=C(C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NCCc1c[nH]cn1,0
44+
MolPort-008-351-325,Cc1nnc(NC(=O)C2CC(=O)N(Cc3ccc(Cl)cc3)C2)s1,Cc1nnc(NC(=O)C2CC(=O)N(Cc3ccc(Cl)cc3)C2)s1,0
45+
MolPort-008-351-326,O=C(Cn1ccc2c(Cl)cccc21)Nc1nnc(C2CC2)s1,O=C(Cn1ccc2c(Cl)cccc21)Nc1nnc(C2CC2)s1,0
46+
MolPort-008-351-327,COCc1nnc(NC(=O)c2ccc3nc(-n4cccc4)sc3c2)s1,COCc1nnc(NC(=O)c2ccc3nc(-n4cccc4)sc3c2)s1,0
47+
MolPort-008-351-328,Cc1ccc(N2CCN(C(=O)CC[C@@H]3NC(=O)c4ccccc4NC3=O)CC2)c(C)c1,Cc1ccc(N2CCN(C(=O)CC[C@@H]3NC(=O)c4ccccc4NC3=O)CC2)c(C)c1,0
48+
MolPort-008-351-329,Cc1cc(C)nc(N2CCN(c3ncnc4[nH]cnc34)CC2)n1,Cc1cc(C)nc(N2CCN(c3ncnc4[nH]cnc34)CC2)n1,0
49+
MolPort-008-351-330,CCOC(=O)Cc1csc(NC(=O)Cn2ccc3ccc(Cl)cc32)n1,CCOC(=O)Cc1csc(NC(=O)Cn2ccc3ccc(Cl)cc32)n1,0
50+
MolPort-008-351-331,c1ccc2c(c1)CCCN2c1ncnc2[nH]ncc12,c1ccc2c(c1)CCCN2c1ncnc2[nH]ncc12,0
51+
MolPort-008-351-334,O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1cc(F)c(F)c(F)c1,O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1cc(F)c(F)c(F)c1,0
52+
MolPort-008-351-335,COc1ccc(-n2nc(C)c3c2NC(=O)CC3c2ccc(SC)cc2)nn1,COc1ccc(-n2nc(C)c3c2NC(=O)CC3c2ccc(SC)cc2)nn1,0
53+
MolPort-008-351-336,COc1cccc(C2CC(=O)Nc3c2c(C)nn3-c2ccc(Cl)nn2)c1OCC(C)C,COc1cccc(C2CC(=O)Nc3c2c(C)nn3-c2ccc(Cl)nn2)c1OCC(C)C,0
54+
MolPort-008-351-338,C#CCN1C(=O)C2(CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)c2cc(C)ccc21,C#CCN1C(=O)C2(CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)c2cc(C)ccc21,0
55+
MolPort-008-351-339,COCCN1C(=O)c2ccccc2C(C(=O)Nc2cc(Cl)ccc2O)C12CCCC2,COCCN1C(=O)c2ccccc2C(C(=O)Nc2cc(Cl)ccc2O)C12CCCC2,0
56+
MolPort-008-351-340,Cc1ccc(Cn2ncc3c2NC(=O)CC32C(=O)Nc3c(Cl)cccc32)cc1,Cc1ccc(Cn2ncc3c2NC(=O)CC32C(=O)Nc3c(Cl)cccc32)cc1,0
57+
MolPort-008-351-341,CC(C)CCN1C(=O)c2ccc(C(=O)Nc3nnc(C(C)C)s3)cc2C1=O,CC(C)CCN1C(=O)c2ccc(C(=O)Nc3nnc(C(C)C)s3)cc2C1=O,0
58+
MolPort-008-351-342,COc1ccc(-n2nc(C)c3c2NC(=O)CC3c2ccccc2C(F)(F)F)nn1,COc1ccc(-n2nc(C)c3c2NC(=O)CC3c2ccccc2C(F)(F)F)nn1,0
59+
MolPort-008-351-343,C[C@H](NC(=O)C1CC(=O)N(c2ccccc2)C1)C(=O)Nc1nc2ccccc2[nH]1,C[C@H](NC(=O)C1CC(=O)N(c2ccccc2)C1)C(=O)Nc1nc2ccccc2[nH]1,0
60+
MolPort-008-351-344,COc1ccccc1CN1CC(C(=O)Nc2nnc(Cc3ccccc3)s2)CC1=O,COc1ccccc1CN1CC(C(=O)Nc2nnc(Cc3ccccc3)s2)CC1=O,0
61+
MolPort-008-351-346,COc1cccc(N2CC(C(=O)Nc3nnc(C(C)C)s3)CC2=O)c1,COc1cccc(N2CC(C(=O)Nc3nnc(C(C)C)s3)CC2=O)c1,0
62+
MolPort-008-351-347,COCc1nnc(NC(=O)C2CC(=O)N(Cc3ccc(Cl)cc3)C2)s1,COCc1nnc(NC(=O)C2CC(=O)N(Cc3ccc(Cl)cc3)C2)s1,0
63+
MolPort-008-351-348,CN1C(=O)C2(CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)c2ccccc21,CN1C(=O)C2(CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)c2ccccc21,0
64+
MolPort-008-351-349,O=C1CN(C(=O)c2ccc3nc(NS(=O)(=O)c4ccc(F)cc4)sc3c2)CCN1,O=C1CN(C(=O)c2ccc3nc(NS(=O)(=O)c4ccc(F)cc4)sc3c2)CCN1,0
65+
MolPort-008-351-350,COc1ccc(-c2cc3n(n2)C(C(=O)Nc2cccc(C(F)(F)F)c2)CC(=O)N3)cc1,COc1ccc(-c2cc3n(n2)C(C(=O)Nc2cccc(C(F)(F)F)c2)CC(=O)N3)cc1,0
66+
MolPort-008-351-351,CN(C)CCNC(=O)C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O,CN(C)CCNC(=O)C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O,0
67+
MolPort-008-351-352,O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NCCCN1CCCC1=O,O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NCCCN1CCCC1=O,0
68+
MolPort-008-351-353,COc1ccc(-n2nc(C)c3c2NC(=O)CC3c2cccc(OC)c2OC)nn1,COc1ccc(-n2nc(C)c3c2NC(=O)CC3c2cccc(OC)c2OC)nn1,0
69+
MolPort-008-351-354,COc1ccc(-n2nc(C)c3c2NC(=O)CC3c2ccccc2OCC(C)C)nn1,COc1ccc(-n2nc(C)c3c2NC(=O)CC3c2ccccc2OCC(C)C)nn1,0
70+
MolPort-008-351-355,CC(=O)c1cccc(NC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)c1,CC(=O)c1cccc(NC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)c1,0
71+
MolPort-008-351-356,COC(=O)CCNC(=O)N1CCc2nc[nH]c2C1c1ccc(Cl)cc1F,COC(=O)CCNC(=O)N1CCc2nc[nH]c2C1c1ccc(Cl)cc1F,0
72+
MolPort-008-351-357,C=CCN1C(=O)C2(CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)c2cccc(C)c21,C=CCN1C(=O)C2(CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)c2cccc(C)c21,0
73+
MolPort-008-351-358,C=CCN1C(=O)C2(CC(=O)Nc3c2cnn3-c2ccc(C)c(C)c2)c2cccc(Cl)c21,C=CCN1C(=O)C2(CC(=O)Nc3c2cnn3-c2ccc(C)c(C)c2)c2cccc(Cl)c21,0
74+
MolPort-008-351-359,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCC(C(=O)Nc2cccc3ccccc23)C1,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCC(C(=O)Nc2cccc3ccccc23)C1,0
75+
MolPort-008-351-360,Cc1cccc(NC(=O)CCCCCn2c(=O)[nH]c3ccccc3c2=O)n1,Cc1cccc(NC(=O)CCCCCn2c(=O)[nH]c3ccccc3c2=O)n1,0
76+
MolPort-008-351-361,COC(=O)C[C@H](NC(=O)N1CCc2nc[nH]c2C1c1cccc(Cl)c1Cl)C(=O)OC,COC(=O)C[C@H](NC(=O)N1CCc2nc[nH]c2C1c1cccc(Cl)c1Cl)C(=O)OC,0
77+
MolPort-008-351-363,O=C1Nc2ccccc2CCC1Sc1nnc(-c2ccncc2)n1Cc1ccccc1,O=C1Nc2ccccc2CCC1Sc1nnc(-c2ccncc2)n1Cc1ccccc1,0
78+
MolPort-008-351-364,COc1ccc(Cc2nnc(NC(=O)c3cc(=O)[nH]c4ccccc34)s2)cc1,COc1ccc(Cc2nnc(NC(=O)c3cc(=O)[nH]c4ccccc34)s2)cc1,0
79+
MolPort-008-351-365,O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1ccc(F)cc1,O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1ccc(F)cc1,0
80+
MolPort-008-351-367,O/N=C/c1ccc2[nH]ccc2c1,O/N=C/c1ccc2[nH]ccc2c1,0
81+
MolPort-008-351-368,Cc1nnc(NC(=O)c2ccc3nc(NS(C)(=O)=O)sc3c2)s1,Cc1nnc(NC(=O)c2ccc3nc(NS(C)(=O)=O)sc3c2)s1,0
82+
MolPort-008-351-369,COCc1nnc(NC(=O)Cc2c(C)c3ccc(OC)cc3oc2=O)s1,COCc1nnc(NC(=O)Cc2c(C)c3ccc(OC)cc3oc2=O)s1,0
83+
MolPort-008-351-370,CC(C)c1nnc(NC(=O)Cn2ccc3c(Cl)cccc32)s1,CC(C)c1nnc(NC(=O)Cn2ccc3c(Cl)cccc32)s1,0
84+
MolPort-008-351-371,C#CCOc1ccc(C2CC(=O)Nc3c2c(C)nn3-c2ccc(=O)[nH]n2)cc1OCC,C#CCOc1ccc(C2CC(=O)Nc3c2c(C)nn3-c2ccc(=O)[nH]n2)cc1OCC,0
85+
MolPort-008-351-372,CCCOc1c(OC)cccc1C1CC(=O)Nc2c1c(C)nn2-c1ccc(Cl)nn1,CCCOc1c(OC)cccc1C1CC(=O)Nc2c1c(C)nn2-c1ccc(Cl)nn1,0
86+
MolPort-008-351-373,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCC(C(=O)NCCc2ccc(Cl)cc2Cl)C1,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCC(C(=O)NCCc2ccc(Cl)cc2Cl)C1,0
87+
MolPort-008-351-374,COC(=O)CCNC(=O)N1CCc2nc[nH]c2C1c1ccc(F)c(F)c1F,COC(=O)CCNC(=O)N1CCc2nc[nH]c2C1c1ccc(F)c(F)c1F,0
88+
MolPort-008-351-375,CC(=O)Nc1cccc(NC(=O)C[C@@H]2NC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)c1,CC(=O)Nc1cccc(NC(=O)C[C@@H]2NC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)c1,0
89+
MolPort-008-351-376,Cc1nn(-c2ccc(=O)[nH]n2)c2c1C(c1ccc(C(F)(F)F)cc1)CC(=O)N2,Cc1nn(-c2ccc(=O)[nH]n2)c2c1C(c1ccc(C(F)(F)F)cc1)CC(=O)N2,0
90+
MolPort-008-351-377,O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1cccc(Br)c1,O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1cccc(Br)c1,0
91+
MolPort-008-351-378,COC(=O)CCCNC(=O)N1CCc2nc[nH]c2C1c1cc(F)ccc1F,COC(=O)CCCNC(=O)N1CCc2nc[nH]c2C1c1cc(F)ccc1F,0
92+
MolPort-008-351-379,COc1ccc(Cc2nnc(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)s2)cc1,COc1ccc(Cc2nnc(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)s2)cc1,0
93+
MolPort-008-351-380,Cc1nn(-c2ncccn2)c2c1C(c1cccc(F)c1)CC(=O)N2,Cc1nn(-c2ncccn2)c2c1C(c1cccc(F)c1)CC(=O)N2,0
94+
MolPort-008-351-381,CC(C)c1nnc(NC(=O)C2CC(=O)N(c3ccccc3F)C2)s1,CC(C)c1nnc(NC(=O)C2CC(=O)N(c3ccccc3F)C2)s1,0
95+
MolPort-008-351-382,CN1CCN(C2(CNC(=O)C[C@@H]3NC(=O)N(Cc4ccc5c(c4)OCO5)C3=O)CCCCC2)CC1,CN1CCN(C2(CNC(=O)C[C@@H]3NC(=O)N(Cc4ccc5c(c4)OCO5)C3=O)CCCCC2)CC1,0
96+
MolPort-008-351-383,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCC(C(=O)NCc2ccccc2)C1,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCC(C(=O)NCc2ccccc2)C1,0
97+
MolPort-008-351-384,COc1ccc(-c2nn3c(c2C)NC(=O)CC3C(=O)Nc2cccc(Cl)c2)cc1,COc1ccc(-c2nn3c(c2C)NC(=O)CC3C(=O)Nc2cccc(Cl)c2)cc1,0
98+
MolPort-008-351-385,O=C(C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1cccc(O)c1,O=C(C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1cccc(O)c1,0
99+
MolPort-008-351-386,O=C(C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NCc1ccc(Cl)cc1Cl,O=C(C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NCc1ccc(Cl)cc1Cl,0
100+
MolPort-008-351-387,CN1C(=O)C2(CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)c2cc(Cl)ccc21,CN1C(=O)C2(CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)c2cc(Cl)ccc21,0

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