0 B18R2.786280 CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O MCULE-6808033849 [0,0,0,0,0,0|0,0,0]=0 1 B18R2.786280 CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)[O-] MCULE-5155045597 [0,0,0,0,0,0|0,0,1]=1 2 B18R2.786280 CCN1C=C(C(=O)C2=CC=C(N=C12)C)C(=O)Cl MCULE-3789199001 [0,0,0,0,0,0|1,0,0]=1 3 B17R2.64523 CCN1C=C(C(=O)C2=CC=CC=C12)C(=O)N MCULE-5828252693 [1,0,0,0,0,0|2,0,0]=3 4 B17R2.64523 CCN1C=C(C(=O)C2=CC=CC=C12)C(=O)O MCULE-8335882677 [1,0,0,0,0,0|1,0,0]=2 5 B17R2.64523 CCN1N=C(C(=O)C2=C1C=CC=C2)C(=O)O MCULE-7838983229 [1,0,0,0,0,0|2,0,0]=3 6 B17R2.265709 CC1=NC2=C(C=C1)C(=O)C(=CN2C)C(=O)O MCULE-4687584701 [1,0,0,0,0,0|0,0,0]=1 7 B17R2.265709 CN1C=C(C(=O)C2=CC=C(C=C12)Cl)C(=O)O MCULE-3815324825 [1,0,0,0,0,0|2,0,0]=3 8 B17R2.265709 CN1C=C(C(=O)C2=CC=C(C=C12)F)C(=O)O MCULE-8182414615 [1,0,0,0,0,0|2,0,0]=3 9 B19R2.2353897 CCN1C=C(C(=O)C2=C1C=C(C(=C2)Br)Cl)C(=O)O MCULE-6213132515 [0,1,0,0,0,0|2,0,0]=3 10 B19R2.2353897 CCN1C=C(C(=O)C2=C1C=C(C(=C2)Cl)Cl)C(=O)O MCULE-3802183308 [0,1,0,0,0,0|2,0,0]=3 11 B19R2.2353897 CCN1C=C(C(=O)C2=C1C=C(C(=C2)F)Cl)C(=O)O MCULE-3895437679 [0,1,0,0,0,0|2,0,0]=3 12 B19R2.2353897 CCN1C=C(C(=O)C2=CC(=C(C=C12)F)F)C(=O)O MCULE-8741915858 [0,1,0,0,0,0|2,0,0]=3 13 B19R2.2353996 CCN1C=C(C(=O)C2=CC=C(N=C12)C)C(=O)NN MCULE-1074301140 [0,1,0,0,0,0|1,0,0]=2 14 B19R2.2353996 CCN1C=C(C(=O)C2=CC=C(N=C12)C)C(=O)OC MCULE-2432326448 [0,1,0,0,0,0|0,0,0]=1 15 B19R2.2507685 CCN1C=C(C(=O)C2=CC=C(C=C12)OC)C(=O)O MCULE-4883524312 [0,1,0,0,0,0|1,0,0]=2 16 B16R2.23331 CN1C=C(C(=O)C2=C1C=CC=C2)C(=O)N MCULE-8276986042 [2,0,0,0,0,0|2,0,0]=4 17 B16R2.23331 CN1C=C(C(=O)C2=CC=CC=C12)C(=O)O MCULE-5867756258 [2,0,0,0,0,0|1,0,0]=3 18 B16R2.23331 CN1N=C(C(=O)C2=C1C=CC=C2)C(=O)O MCULE-1377294072 [2,0,0,0,0,0|2,0,0]=4 19 B16R2.40082 COC1=C2N=CC=CC2=CC(=C1)C(=O)O MCULE-2174234292 [2,0,0,0,0,0|2,0,0]=4 20 B16R2.133456 CC1=NC2=NC=C(C(=C2C=C1)O)C(=O)O MCULE-8850719487 [2,0,0,0,0,0|0,0,2]=4 21 B16R2.133456 NC1=CC=C2C(=O)C(=CNC2=C1)C(=O)O MCULE-6187990246 [2,0,0,0,0,0|2,0,0]=4 22 B16R2.133456 O=C(O)C1=CNC2=CC(=CC=C2C1=O)Cl MCULE-9624329021 [2,0,0,0,0,0|2,0,0]=4 23 B18R2.24266 CCN1C(=O)C(C(=O)C2=C1C=CC=C2)C(=O)O MCULE-5143934856 [1,1,0,0,0,0|1,0,1]=4 24 B18R2.42336 CC(C)N1C=C(C(=O)C2=CC=CC=C12)C(=O)O MCULE-7521047749 [1,1,0,0,0,0|1,0,0]=3 25 B18R2.107559 CCN1C=C(C(=O)C2=CC=CC=C12)C(=O)NC MCULE-3495198477 [1,1,0,0,0,0|2,0,0]=4 26 B18R2.107567 CCN1C=C(C(=O)C2=C1C=CC(=C2)Br)C(=O)O MCULE-7233086257 [1,1,0,0,0,0|1,0,0]=3 27 B18R2.107567 CCN1C=C(C(=O)C2=CC(=CC=C12)C)C(=O)O MCULE-6906682268 [1,1,0,0,0,0|1,0,0]=3 28 B18R2.107567 CCN1C=C(C(=O)C2=CC(=CC=C12)Cl)C(=O)O MCULE-3242568874 [1,1,0,0,0,0|1,0,0]=3 29 B18R2.107567 CCN1C=C(C(=O)C2=CC(=CC=C12)F)C(=O)O MCULE-7334169267 [1,1,0,0,0,0|1,0,0]=3 30 B18R2.149339 CCCN1C=C(C(=O)C2=CC=CC=C12)C(=O)O MCULE-2231343040 [1,1,0,0,0,0|1,0,0]=3 31 B18R2.784953 CCN1C=C(C(=O)C2=CC=CC(=C12)Cl)C(=O)O MCULE-9686999671 [1,1,0,0,0,0|1,0,0]=3 32 B18R2.784953 CCN1C=C(C(=O)C2=CC=CC(=C12)F)C(=O)O MCULE-5319961840 [1,1,0,0,0,0|1,0,0]=3 33 B18R2.522461 CN1C=C(C(=O)C2=CC(=C(C=C12)F)F)C(=O)O MCULE-3282295747 [1,1,0,0,0,0|2,0,0]=4 34 B18R2.708812 COC(=O)C1=CN(C2=CC(=CC=C2C1=O)F)C MCULE-5880905656 [1,1,0,0,0,0|2,0,0]=4 35 B18R2.818898 COC1=CC=C2C(=O)C(=CN(C2=C1)C)C(=O)O MCULE-2632475839 [1,1,0,0,0,0|1,0,0]=3 36 B20R2.14752721 CCN1C=C(C(=O)C2=C1C(=C(C(=C2)F)F)F)C(=O)O MCULE-3327494788 [0,2,0,0,0,0|2,0,0]=4 37 B20R2.6406225 CCN1C(=C(C(=O)C2=C1N=C(C=C2)Cl)C(=O)NC)N MCULE-7135690834 [0,2,0,0,0,0|2,0,0]=4 38 B20R2.12439818 CCOC(=O)C1=CN(C2=C(C1=O)C=CC(=C2)Br)CC MCULE-6014858307 [0,2,0,0,0,0|2,0,0]=4 39 B18R3.543807 NC(=O)C1=CN2CCC3=CC=CC(=C23)C1=O MCULE-2972078177 [1,0,0,1,0,0|2,0,0]=4 40 B18R3.543807 O=C(O)C1=CN2CCC3=CC=CC(=C23)C1=O MCULE-1734622453 [1,0,0,1,0,0|1,0,0]=3 41 B20R3.20467876 O=C(O)C1=CN(C2=C(C1=O)C=CC(=C2)Cl)C3CC3 MCULE-4937141359 [0,1,0,1,0,0|2,0,0]=4 42 B20R3.20467876 O=C(O)C1=CN(C2=C(C1=O)C=CC(=C2)F)C3CC3 MCULE-6941659605 [0,1,0,1,0,0|2,0,0]=4 43 B16R2.48851 CCN1C2=CC=CC=C2C(=C1C(=O)O)C MCULE-6248700397 [1,0,0,0,1,0|2,0,0]=4 44 B16R2.15393 CN1C=C(C(=O)C2=C1N(N=C2)C)C(=O)O MCULE-8235542858 [1,0,0,0,1,0|2,0,0]=4 45 B16R2.11036 CCN1C(=CC2=CC=C(C=C12)Br)C(=O)O MCULE-6954564588 [1,0,0,0,1,0|2,0,0]=4 46 B16R2.11036 CCN1C(=CC2=CC=C(C=C12)C)C(=O)O MCULE-9639832573 [1,0,0,0,1,0|1,0,0]=3 47 B16R2.11036 CCN1C(=CC2=CC=C(C=C12)F)C(=O)O MCULE-6192881548 [1,0,0,0,1,0|2,0,0]=4