SMILES,RBiodeg,sa_score,SCS_score,RA_NN_score,RA_XGB_score,MC1_score,MC2_score,ISOTOPE,atomic num >103 Not complete,Group IVa,actinide,Group IIIB,Lanthanide,Group VB,QAAA@1,Group VIII (Fe...),Group IIa (Alkaline earth),4M Ring,Group IB,ON(C)C,S-S,OC(O)O,QAA@1,CTC,Group IIIA (B...) ,7M Ring,Si,C=C(Q)Q,3M Ring,NC(O)O,N-O,NC(N)N,C$=C($A)$A,I,QCH2Q,P,CQ(C)(C)A,QX,CSN,NS,CH2=A,Group IA (Alkali Metal),S Heterocycle,NC(O)N,NC(C)N,OS(O)O,S-O,CTN,F,QHAQH,OTHER,C=CN,BR,SAN,OQ(O)O,CHARGE  ,C=C(C)C,CSO,NN,QHAAAQH,QHAAQH,OSO,ON(O)C,O Heterocycle,QSQ,Snot%A%A,S=O,AS(A)A,A$!A$A,N=O,A$A!S,C%N,CC(C)(C)A,QS,QHQH (&...) ,QQH,QNQ,NO,OAAO,S=A,CH3ACH3,A!N$A,C=C(A)A,NAN,C=N,NAAN,NAAAN,SA(A)A,ACH2QH,QAAAA@1,NH2,CN(C)C,CH2QCH2,X!A$A,S,OAAAO,QHAACH2A,QHAAACH2A,OC(N)C,QCH3,QN,NAAO,5 M ring,NAAAO,QAAAAA@1,C=C,ACH2N,8M Ring or larger. This only handles up to ring sizes of 14,QO,CL,QHACH2A,A$A($A)$A,QA(Q)Q,XA(A)A,CH3AAACH2A,ACH2O,NCO,NACH2A,AA(A)(A)A,Onot%A%A,CH3CH2A,CH3ACH2A,CH3AACH2A,NAO,ACH2CH2A > 1,N=A,Heterocyclic atom > 1 (&...) Spec Incomplete,N Heterocycle,AN(A)A,OCO,QQ,Aromatic Ring > 1,A!O!A,A$A!O > 1 (&...) Spec Incomplete,ACH2AAACH2A,ACH2AACH2A,QQ > 1 (&...)  Spec Incomplete,QH > 1,OACH2A,A$A!N,X (HALOGEN),Nnot%A%A,O=A>1 ,Heterocycle,QCH2A>1 (&...) Spec Incomplete,OH,O > 3 (&...) Spec Incomplete,CH3 > 2  (&...) Spec Incomplete,N > 1,A$A!O,Anot%A%Anot%A,6M ring > 1,O > 2,ACH2CH2A,AQ(A)A,CH3 > 1,A!A$A!A,NH,OC(C)C,QCH2A,C=O,A!CH2!A,NA(A)A,C-O,C-N,O>1,CH3,N,Aromatic,6M Ring,O,Ring,Fragments  FIX: this can't be done in SMARTS
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CCCOC(=O)C1C=NC(=CC=1)C(=O)OCCC,0,1.9974055798380679,2.537318492010232,1.0,0.9787711501121521,0.43999999999999995,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,1,0,0,1,0,0,1,0,1,0,0,1,0,0,0,0,0,1,0,0,0,1,1,1,0,1,0,0,0,0,0,1,1,0,1,0,0,0,1,1,1,1,1,0,1,1,1,1,1,1,1,0
CC1CCC(C(O)C1)C(=C)C,1,3.61139639856035,2.175698656365367,0.999183177947998,0.9848034381866455,0.73,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,1,1,0,1,0,0,0,0,0,0,0,0,1,1,1,0,0,1,0,0,0,0,0,0,1,0,0,0,1,0,0,0,1,0,1,1,0,1,0,0,0,0,1,0,0,1,0,0,1,1,1,0
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CCOC(=O)C1C=CC(=CC=1C(=O)OCC)C1=CC(=C(C=C1)C(=O)OCC)C(=O)OCC,1,2.0115421779538316,2.2211330713925417,0.9999977350234985,0.9825524091720581,0.56,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,1,1,0,0,0,0,0,0,0,0,0,1,0,1,0,1,1,0,0,1,1,1,0,0,1,1,0,0,1,1,1,0,1,0,1,1,0,1,1,1,1,0
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