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mlm.csv

@@ -0,0 +1,426 @@
+Molecule name,SMILES,MLM
+ASAP-0031455,CC(C)NC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1N=C(C1=CC=CC=C1)N2,11.0
+ASAP-0031351,CN(C1=CC=C2CNCC2=C1)[C@H](C(=O)NCC(F)F)C1=CC(Cl)=CC(C2CC2)=C1,10.6
+ASAP-0031247,N#CC1=CC=CC(C2=NC3=C(C(=O)NC4=CC=C5CNCC5=C4)C=C(F)C=C3N2)=C1,22.0
+ASAP-0031237,O=C(NC1=CC=C2CNCC2=C1)C1=CC(F)=CC2=C1N=C(C1=CC=C(F)C=C1)N2,36.8
+ASAP-0031274,O=C(NC1=CC2=C(CNC2)C(C2=CNC(=O)C(F)=C2)=C1)C1=CC(F)=CC2=C1C=NN2,243.0
+ASAP-0031265,N#CC1=CC2=C(C=C1NC(=O)C1=CC(F)=CC3=C1C=NN3)CNC2,288.0
+ASAP-0031147,O=C(NC1=CC2=C(CNC2)C(C2=CCOCC2)=C1)C1=CC(F)=CC2=C1C=NN2,152.0
+ASAP-0031155,O=C(NC1=CC2=C(CNC2)C(C2=CCS(=O)(=O)CC2)=C1)C1=CC(F)=CC2=C1C=NN2,96.9
+ASAP-0031141,COC1=CC(C2=CC(NC(=O)C3=CC(F)=CC4=C3C=NN4)=CC3=C2CNC3)=CC=N1,260.0
+ASAP-0031137,O=C(NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1C=NN2C1CCC1,13.4
+ASAP-0031004,O=C(NC1=CC=C2CNCC2=C1)C1=CC(F)=CC(C2=CNN=C2)=C1,553.0
+ASAP-0031019,O=C(NC1=CC2=C(C=C1C1CC1)CNC2)C1=CC(F)=CC2=C1C=NN2,86.8
+ASAP-0030761,COCCNC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1,11.7
+ASAP-0030792,O=C(NC1=CC(Br)=C2CNCC2=C1)C1=CC(F)=CC2=C1C=NN2,145.0
+ASAP-0030106,O=C(NC1=CC=C2CNCC2=C1)C1=CC(F)=CC2=C1CCC2,37.4
+ASAP-0030104,CN1C=C2C(C(=O)NC3=CC=C4CNCC4=C3)=CC(F)=CC2=N1,18.2
+ASAP-0030085,O=C(NC1=CC2=C(C=C1Br)CNC2)C1=CC(F)=CC2=C1C=NN2,299.0
+ASAP-0030028,O=C(NC1=CC=C2CNCC2=C1)C1=CC=CC2=C1C=C(C(F)(F)F)N2,12.7
+ASAP-0029933,CN1C(=O)NC2=C(C(=O)NC3=CC=C4CNCC4=C3)C=C(Br)C=C21,12.5
+ASAP-0029911,O=C(NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1NN=C2,54.0
+ASAP-0029790,CC1=C(C(=O)NC2=CC(C3=CC=CN=C3)=CC=N2)C=C(C2CC2)N1C,388.0
+ASAP-0029711,O=C(NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=CC=NC=C12,24.5
+ASAP-0029497,O=C(NC1=CC=C2CNCC2=C1)C1=CC(F)=CC2=C1C=NN2,180.0
+ASAP-0029352,O=C(NC1=CC=C2CNCC2=C1)C1=CC(Br)=CC2=C1N=C(C1=CC=CC=C1)N2,43.8
+ASAP-0029002,O=C(NC1=CC=C2CNCC2=C1)C1=CC(Br)=CC2=C1C=CN2,34.3
+ASAP-0027872,CCN1C(C)=NN=C1SC1=CC(C)=NC2=NC=NN12,10.0
+ASAP-0027864,CC1=NC2=NC=NN2C(SC2=NN=C(C)O2)=C1,151.0
+ASAP-0027841,CC1=NN=C(SC2=CC(C3=CC=CC=C3)=NC3=NC=NN23)O1,465.0
+ASAP-0027845,COC1=CC=C(C2=NN=C(SC3=CC(C)=NC4=NC=NN34)O2)C=C1,586.0
+ASAP-0027763,C1=CC=C(C2=NC3=NC=NN3C(SC3=NN=C(N4CCOCC4)S3)=C2)C=C1,624.0
+ASAP-0027808,O=C(NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1C=NN2,243.0
+ASAP-0027762,CNCC1=NC2=NC=NN2C(SC2=NN=C(C3=CC=C(Cl)C=C3)N2C)=C1,0.0
+ASAP-0027553,C1=CC=C(C2=NC3=NN=CN3C(SC3=NC(C4=CC=CC=N4)=NO3)=C2)C=C1,0.0
+ASAP-0023327,CCN1C(C)=NN=C1SC1=CC(C2=CC=CC=C2)=NC2=NC=NN12,20.1
+ASAP-0023517,ClC1=CC=C(C2=CN=C(SC3=CC(C4=CC=CC=C4)=NC4=NN=CN34)O2)C=C1,27.1
+ASAP-0022872,CN1C(SC2=CC(C3=CC=CC=C3)=NC3=NC=NN23)=NN=C1C1=CC=NC=C1,130.0
+ASAP-0022831,C1=CC=C(C2=NC3=NC=NN3C(SC3=NC=CO3)=C2)C=C1,1040.0
+ASAP-0022679,CC(C)COC1=NOC2=CC(OCCCC3=CC(C(=O)N(C)C)=NO3)=CC=C12,99.8
+ASAP-0022579,CC(C)COC1=CC=C2C(OCCCC3=CC(C(=O)N(C)C)=NO3)=NOC2=C1,68.5
+ASAP-0022881,CC1=CC=C(C2=NN=C(SC3=CC(C4=CC=CC=C4)=NC4=NC=NN34)N2C)C=C1,120.0
+ASAP-0021312,CN(C)C(=O)C1=NOC(CCCOC2=CC=C3C(OCC4CC4)=NOC3=C2)=C1,132.0
+ASAP-0021658,CCOC1=NOC2=CC(OCCCC3=CC(C(=O)N(C)C)=NO3)=CC=C12,140.0
+ASAP-0021134,CCOC1=NOC2=C(C)C(OCCCC3=CC(C(=O)N(C)C)=NO3)=CC=C12,418.0
+ASAP-0021262,CCOC1=NOC2=CC(OCCCC3=CC(C(=O)N(C)C)=NO3)=C(C)C=C12,166.0
+ASAP-0021070,C#CCCC1=CC=C(OCCCC2=CC(C(=O)N(C)C)=NO2)C=C1,73.8
+ASAP-0020936,CN(C)C(=O)C1=NOC(CCCOC2=CC=CC(F)=C2)=C1,339.0
+ASAP-0020930,O=C1NC(=O)[C@H](CC2=NC3=C(COCC3)S2)C2=CC=CC=C12,67.5
+ASAP-0020875,CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1COCCC1=CC(C(=O)N(C)C)=NO1,78.9
+ASAP-0020904,C#CCCCCC1=CC=C(OCCCC2=CC(C(=O)N(C)C)=NO2)C=C1,139.0
+ASAP-0020843,CN(C)C(=O)C1=NOC(CCCOC2=CC=C(F)C=C2)=C1,281.0
+ASAP-0020827,CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NC(C2=CC=NC=C2)=NO1,80.5
+ASAP-0020873,CN(C)C(=O)C1=NOC(CCCOC2=CC=C(C3=NOC(C4CC4)=N3)C=C2)=C1,54.7
+ASAP-0020818,CN(C)C(=O)C1=NOC(CCCOC2=CC=C(CCC3CCNCC3)C=C2)=C1,29.4
+ASAP-0017614,CC1=NN=C(CCCOC2=CC=C(C3=NOC(C(F)(F)F)=N3)C=C2C)N1,15.4
+ASAP-0017622,CN(C)C(=O)C1=NOC(CCCN2C=CC3=CC(C4=NOC(C(F)(F)F)=N4)=CC=C32)=C1,26.4
+ASAP-0017652,CN(C)C(=O)C1=NOC(CCCN2C=CC3=NC(C4=NOC(C(F)(F)F)=N4)=CC=C32)=C1,44.1
+ASAP-0017434,CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N2CCCC2)=NO1,35.7
+ASAP-0017436,CCOC1=NOC2=CC(OCCC3CCN(C4=CC=C(C)N=N4)CC3)=CC=C12,95.3
+ASAP-0017443,CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NC=CN1,25.8
+ASAP-0017442,CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NC2=CC=CC=C2N1,60.8
+ASAP-0017444,COC1=CC=C2NC(CCCOC3=CC=C(C4=NOC(C(F)(F)F)=N4)C=C3C)=NC2=N1,26.1
+ASAP-0017440,CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NN=CO1,12.9
+ASAP-0017438,CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NC(C2=CC=CN=C2)=NO1,33.0
+ASAP-0017437,CN(C)C(=O)C1=NOC(CCCOC2=CC=C3CCCCC3=C2F)=C1,218.0
+ASAP-0017441,CCOC(=O)C1=CC=C(OCCC2CCN(C3=CC=C(C)N=N3)CC2)C=C1,580.0
+ASAP-0017292,CC1=NN=C(CCCOC2=CC=C(C3=NOC(C(F)(F)F)=N3)C=C2C)O1,74.6
+ASAP-0017304,CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC=CC=N1,31.3
+ASAP-0017302,CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N2CC[C@@H](O)C2)=NO1,13.0
+ASAP-0017297,CN(C)C(=O)C1=NOC(CCCN2N=CC3=CC(C4=NOC(C(F)(F)F)=N4)=CC=C32)=C1,111.0
+ASAP-0017287,CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC=CN=C1,46.2
+ASAP-0017295,CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CSN=N1,109.0
+ASAP-0017294,CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CN=CO1,48.2
+ASAP-0017306,CC1=CC=NC=C1CCCOC1=CC=C(C2=NOC(C(F)(F)F)=N2)C=C1C,16.2
+ASAP-0017291,CC1=NOC(CCCOC2=CC=C(C3=NOC(C(F)(F)F)=N3)C=C2C)=N1,112.0
+ASAP-0017290,CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC=NC=C1,24.0
+ASAP-0017288,CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N(C)C)=NO1,24.4
+ASAP-0017312,CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NN=C(C(F)F)O1,19.0
+ASAP-0017285,CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CNN=C1,17.8
+ASAP-0017296,CC1=NC(C2=CC=C(OCCCCCN3CCN(C4=CC=NC(N)=C4)C3=O)C=C2)=NO1,29.5
+ASAP-0017286,CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CON=C1,51.1
+ASAP-0017284,NC1=NC(C2=CC=CC=C2)=NC2=C1C(NC1=CC=C(C(F)(F)F)C=C1)=NN2,11.2
+ASAP-0017289,CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CN(C)N=C1,72.5
+ASAP-0017308,CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N2CCOCC2)=NO1,98.3
+ASAP-0017298,CCON=CC1=CC=C(OCCC2CCN(C3=CC=C(C)N=N3)CC2)C=C1,38.3
+ASAP-0017309,CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1CCOCC1=CC(C(=O)N(C)C)=NO1,86.9
+ASAP-0017305,CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N2CC[C@H](O)C2)=NO1,12.3
+ASAP-0017311,CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NN=NN1C1=CC=CC=C1,34.1
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+ASAP-0016386,NCC1=CC=CC(CNC(=O)[C@H](NC(=O)OCC2=CC=CC=C2)C2=CC=C(OCC3=CC=CC=C3)C=C2)=C1,2.73
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