training_ready_data.csv

,Solven_Epsilon,Surface_tension,eg,esp,preorg_energy,C(NaNO3),C(HNO3),C(NaClO4),C(lig),lg(SF),smiles
0,25.0,30.6,2.26335,-0.9980446,3.7124619250628,1,0.0001,0.0,0.1,4.8600000239347745,C1C=CC=C(P(S)(=S)C2C(C(F)(F)F)=CC=CC=2)C=1C(F)(F)F
1,25.0,30.6,2.26335,-0.9980446,3.7124619250628,1,0.0003,0.0,0.1,4.039999922311351,C1C=CC=C(P(S)(=S)C2C(C(F)(F)F)=CC=CC=2)C=1C(F)(F)F
2,25.0,30.6,2.26335,-0.9980446,3.7124619250628,1,0.001,0.0,0.1,5.010000003276115,C1C=CC=C(P(S)(=S)C2C(C(F)(F)F)=CC=CC=2)C=1C(F)(F)F
3,25.0,30.6,2.26335,-0.9980446,3.7124619250628,1,0.0032,0.0,0.1,5.239999992815233,C1C=CC=C(P(S)(=S)C2C(C(F)(F)F)=CC=CC=2)C=1C(F)(F)F
4,25.0,30.6,2.26335,-0.9980446,3.7124619250628,1,0.01,0.0,0.1,4.6299999808583685,C1C=CC=C(P(S)(=S)C2C(C(F)(F)F)=CC=CC=2)C=1C(F)(F)F
5,25.0,30.6,2.26335,-0.9980446,3.7124619250628,1,0.0316,0.0,0.1,3.619999600500459,C1C=CC=C(P(S)(=S)C2C(C(F)(F)F)=CC=CC=2)C=1C(F)(F)F
6,25.0,30.6,2.26335,-0.9980446,3.7124619250628,1,0.1,0.0,0.1,1.7000110623221123,C1C=CC=C(P(S)(=S)C2C(C(F)(F)F)=CC=CC=2)C=1C(F)(F)F
7,25.0,30.6,2.3015,-0.5761433,3.3659146850845016,1,0.0001,0.0,0.1,0.36921585741014284,C1(C(F)(F)F)C=C(C(F)(F)F)C=C(P(=S)(S)C2C=C(C(F)(F)F)C=C(C(F)(F)F)C=2)C=1
8,25.0,30.6,2.3015,-0.5761433,3.3659146850845016,1,0.0003,0.0,0.1,0.36921585741014284,C1(C(F)(F)F)C=C(C(F)(F)F)C=C(P(=S)(S)C2C=C(C(F)(F)F)C=C(C(F)(F)F)C=2)C=1
9,25.0,30.6,2.3015,-0.5761433,3.3659146850845016,1,0.001,0.0,0.1,0.3996737214810381,C1(C(F)(F)F)C=C(C(F)(F)F)C=C(P(=S)(S)C2C=C(C(F)(F)F)C=C(C(F)(F)F)C=2)C=1
10,25.0,30.6,2.3015,-0.5761433,3.3659146850845016,1,0.0032,0.0,0.1,0.41995574848975786,C1(C(F)(F)F)C=C(C(F)(F)F)C=C(P(=S)(S)C2C=C(C(F)(F)F)C=C(C(F)(F)F)C=2)C=1
11,25.0,30.6,2.3015,-0.5761433,3.3659146850845016,1,0.01,0.0,0.1,0.42975228000240795,C1(C(F)(F)F)C=C(C(F)(F)F)C=C(P(=S)(S)C2C=C(C(F)(F)F)C=C(C(F)(F)F)C=2)C=1
12,25.0,30.6,2.3015,-0.5761433,3.3659146850845016,1,0.0316,0.0,0.1,0.320146286111054,C1(C(F)(F)F)C=C(C(F)(F)F)C=C(P(=S)(S)C2C=C(C(F)(F)F)C=C(C(F)(F)F)C=2)C=1
13,25.0,30.6,2.3015,-0.5761433,3.3659146850845016,1,0.1,0.0,0.1,1.1501421618485586,C1(C(F)(F)F)C=C(C(F)(F)F)C=C(P(=S)(S)C2C=C(C(F)(F)F)C=C(C(F)(F)F)C=2)C=1
14,34.82,43.9,3.30625,-0.8710939,0.27005790947346914,0,1.0,0.0,0.03,4.230448921378274,N(CCCC)CCCC
15,34.83,43.9,3.32365,-0.9105105,0.7855616803141992,0,1.0,0.0,0.03,4.505149978319906,N(CCCCCCCC)CCCCCCCC
16,15.0,34.0,3.32365,-0.9105105,0.7855616803141992,0,1.0,0.0,0.03,3.778151250383644,N(CCCCCCCC)CCCCCCCC
17,15.0,34.0,2.9317,-0.9652771,0.4693236336513651,0,1.0,0.0,0.03,4.278753600952829,N(CC1C=CC=CC=1)CC1C=CC=CC=1
18,25.0,30.6,2.29645,-0.8572268,3.2416748769079344,1,0.003,0.0,0.1,5.260563379611822,C1C=CC=C(P(=S)(S)C2C=CC=CC=2C(F)(F)F)C=1C(F)(F)F
19,25.0,30.6,2.29645,-0.8572268,3.2416748769079344,1,0.01,0.0,0.1,4.6478873195117245,C1C=CC=C(P(=S)(S)C2C=CC=CC=2C(F)(F)F)C=1C(F)(F)F
20,25.0,30.6,2.29645,-0.8572268,3.2416748769079344,1,0.029,0.0,0.1,3.306337945457893,C1C=CC=C(P(=S)(S)C2C=CC=CC=2C(F)(F)F)C=1C(F)(F)F
21,25.0,30.6,2.29645,-0.8572268,3.2416748769079344,1,0.097,0.0,0.1,1.6901428978562445,C1C=CC=C(P(=S)(S)C2C=CC=CC=2C(F)(F)F)C=1C(F)(F)F
22,25.0,30.6,2.3015,-0.5761433,3.3659146850845016,1,0.003,0.0,0.1,0.43312951758048557,C1(C(F)(F)F)C=C(C(F)(F)F)C=C(P(=S)(S)C2C=C(C(F)(F)F)C=C(C(F)(F)F)C=2)C=1
23,25.0,30.6,2.3015,-0.5761433,3.3659146850845016,1,0.01,0.0,0.1,0.3484995702838377,C1(C(F)(F)F)C=C(C(F)(F)F)C=C(P(=S)(S)C2C=C(C(F)(F)F)C=C(C(F)(F)F)C=2)C=1
24,25.0,30.6,2.3015,-0.5761433,3.3659146850845016,1,0.029,0.0,0.1,0.4014005407815441,C1(C(F)(F)F)C=C(C(F)(F)F)C=C(P(=S)(S)C2C=C(C(F)(F)F)C=C(C(F)(F)F)C=2)C=1
25,25.0,30.6,2.3015,-0.5761433,3.3659146850845016,1,0.097,0.0,0.1,0.464787519645937,C1(C(F)(F)F)C=C(C(F)(F)F)C=C(P(=S)(S)C2C=C(C(F)(F)F)C=C(C(F)(F)F)C=2)C=1
26,2.57,30.1,2.3798,-1.175367,3.173680015718956,0,0.0,0.1,0.1,1.3222192947339193,C1C(Cl)=CC=C(P(=S)(S)C2C=CC(Cl)=CC=2)C=1
27,2.57,30.1,2.4088,-1.150205,3.1499138420046484,0,0.0,0.1,0.1,0.6434526764861874,C1C=CC=C(P(=S)(S)C2C=CC=CC=2)C=1
28,2.57,30.1,2.382,-1.258806,3.251795979796669,0,0.0,0.1,0.1,0.25527250510330607,C1C=C(C)C=C(P(=S)(S)C2C=C(C)C=CC=2C)C=1C
29,2.57,30.1,2.4064,-0.5891646,3.25894953782978,0,0.0,0.1,0.1,0.11394335230683679,C1=CC(P(=S)(S)C2C=CC(C)=CC=2)=CC=C1C
30,2.57,30.1,2.40545,-1.169621,3.260067662168284,0,0.0,0.1,0.1,0.0,C1(Cl)=CC(P(=S)(S)C2C=C(Cl)C(C)=C(Cl)C=2)=CC(Cl)=C1C
31,2.57,30.1,2.4538,-1.221364,3.22365711680498,0,0.0,0.1,0.1,0.47712125471966244,C(CCCCCCC)P(=S)(S)C1C=CC=CC=1
32,2.57,30.1,2.89655,-1.337246,3.085874064067866,0,0.0,0.1,0.1,0.3222192947339193,C(CCCCCC)P(CCCCCCC)(=S)S
33,2.57,30.1,2.8412,-1.160044,2.957859721969645,0,0.0,0.1,0.1,0.14612803567823798,C(CCCCCCC)P(CCCCCCCC)(=S)S
34,2.57,30.1,2.8127,-1.294729,3.0107348537840655,0,0.0,0.1,0.1,-0.5228787452803376,C(CCCCCCCC)P(CCCCCCCCC)(=S)S
35,2.57,30.1,2.82605,-1.127522,2.3331580297586303,0,0.0,0.1,0.1,-0.14874165128092473,C(CCCCC)P(CCCCCC)(=S)S
36,2.57,30.1,2.7633,-1.316481,2.5027645680721595,0,0.0,0.1,0.1,0.919078092376074,C(C)(P(S)(=S)C(C)CCCCCC)CCCCCC
37,2.57,30.1,2.8682,-1.427261,0.2809782047361062,0,0.0,0.1,0.1,0.6232492903979004,C(P(S)(=S)CC(CC)CCCC)C(CC)CCCC
38,2.57,30.1,2.9526,-0.86,1.2462908520288158,0,0.0,0.1,0.1,0.11394335230683679,O(P(S)(=S)OCC(CC)CCCC)CC(CC)CCCC
39,2.57,30.1,3.4972,-1.567703,1.8546324464983672,0,0.0,0.1,0.1,-0.017728766960431606,C(P(S)(=O)CC(CC)CCCCC)C(CC)CCCCC
40,2.57,30.1,3.6396,-1.304553,0.9251734893644589,0,0.0,0.1,0.1,-0.16749108729376366,O(P(S)(=O)OCC(CC)CCCC)CC(CC)CCCC
41,2.38,28.4,2.8412,-1.160044,2.957859721969645,1,0.0,0.0,0.2,3.9867717342662448,C(CCCCCCC)P(CCCCCCCC)(=S)S
42,2.38,28.4,2.7227,-1.332467,2.68204836377416,1,0.0,0.0,0.2,3.991226075692495,C(P(S)(=S)CC(C)CC(C)(C)C)C(C)CC(C)(C)C
43,2.38,28.4,2.7633,-1.316481,2.5027645680721595,1,0.0,0.0,0.2,4.0,C(C)(P(S)(=S)C(C)CCCCCC)CCCCCC
44,2.38,28.4,2.8682,-1.427261,0.2809782047361062,1,0.0,0.0,0.2,4.0,C(P(S)(=S)CC(CC)CCCC)C(CC)CCCC
45,1.8,27.5,2.7227,-1.332467,2.68204836377416,1,0.0,0.0,0.5,3.7708520116421442,C(P(S)(=S)CC(C)CC(C)(C)C)C(C)CC(C)(C)C
46,2.0,25.35,2.7227,-1.332467,2.68204836377416,1,0.0,0.0,0.5,3.778151250383644,C(P(S)(=S)CC(C)CC(C)(C)C)C(C)CC(C)(C)C
47,10.3,27.6,2.4098,-2.512523,1.0915170748518692,0,0.01,0.0,0.02,0.724275869600789,C1C=C(C2C=CC=CN=2)N=C(C2N=CC=CC=2)C=1
48,10.3,27.6,2.11525,-2.555835,0.008217326328055219,0,0.01,0.0,0.02,1.0969100130080565,C1C2C=CC3=CC=CN=C3C=2N=C2C3N=CC=CC=3CCC=12
51,2.38,28.4,4.502,-1.379531,0.1499995290214203,0,0.2,0.0,0.25,1.089905111439398,P(OC)(OC)(OC)=O
52,2.38,28.4,4.27355,-1.527348,0.5880240602591579,0,0.2,0.0,0.25,1.4941545940184429,P(OCCCC)(OCCCC)(OCCCC)=O
53,2.38,28.4,4.3086,-1.367497,0.7972201039565693,0,0.2,0.0,0.25,1.6839471307515121,P(OCCCCCC)(OCCCCCC)(OCCCCCC)=O
54,2.38,28.4,4.01155,-1.43383,1.219235098298292,0,0.2,0.0,0.25,2.8369567370595505,P(OCCCCCCCC)(OCCCCCCCC)(OCCCCCCCC)=O
55,2.38,28.4,2.9952,-1.302366,0.9238312398462621,0,0.2,0.0,0.25,3.023951707423388,P(OCC(CC)CCCC)(OCC(CC)CCCC)(OCC(CC)CCCC)=O
56,2.38,28.4,2.9952,-1.446659,1.2796143200106276,0,0.2,0.0,0.25,0.9084850188786497,P(OC1C=CC=CC=1)(OC1C=CC=CC=1)(OC1C=CC=CC=1)=O
57,2.38,28.4,3.38435,-1.391081,0.22523453426246326,0,0.2,0.0,0.25,1.506505032404872,P(OCC=C)(OCC=C)(OCC=C)=O
58,2.38,28.4,3.7831,-1.887913,2.4754690171111755,0,0.2,0.0,0.25,1.2671717284030137,P(CCCC)(CCCC)(CCCC)=O
59,2.38,28.4,3.58735,-1.824521,2.8799269012557116,0,0.2,0.0,0.25,1.4456042032735976,P(CCCCCCCC)(CCCCCCCC)(CCCCCCCC)=O
60,2.38,28.4,2.96435,-1.726976,2.1837908510875215,0,0.2,0.0,0.25,1.5854607295085006,P(C1C=CC=CC=1)(C1C=CC=CC=1)(C1C=CC=CC=1)=O
61,2.38,28.4,3.54075,-1.624568,7.321633579930003,0,0.2,0.0,0.25,1.3926969532596658,CCCCCCCCP(CC(CC(C)(C)C)C)(CC(CC(C)(C)C)C)=O
62,2.38,28.4,2.9839,-1.516331,4.001415641500047,0,0.2,0.0,0.25,1.0086001717619175,CC(C)C[P](=S)(CC(C)C)CC(C)C
64,34.82,43.9,1.4783,-2.5,2.480723032590572,0,3.0,0.0,0.01,0.6020599913279624,C1C(P(CC2C=C(O)C=CC=2)=O)=NC(P=O)=CC=1
65,34.82,43.9,1.81515,-2.71,2.8687117375982925,0,3.0,0.0,0.01,0.8450980400142568,C1C(P(C2C=CC=CC=2)=O)=NC(P=O)=CC=1
66,34.82,43.9,2.5908,-3.42,5.166060042318366,0,3.0,0.0,0.01,0.6989700043360189,C1C(P(C2C=CC=CC=2)(CCCCCCCC)=O)=NC(P(CCCCCCCC)(C2C=CC=CC=2)=O)=CC=1
67,34.82,43.9,1.57815,-2.47,2.9683069187190743,0,3.0,0.0,0.01,1.6232492903979006,C1C(P(C2C=C(C)C=C(C)C=2)=O)=NC(P=O)=CC=1
68,34.82,43.9,2.34765,-3.35,5.183799847363124,0,3.0,0.0,0.01,0.3010299956639812,C1C(P(C(O)(C)C)(C2C=CC=CC=2)=O)=NC(P(C(O)(C)C)(C2C=CC=CC=2)=O)=CC=1
69,34.82,43.9,2.76825,-3.13,2.9380563688555137,0,3.0,0.0,0.01,0.9030899869919435,C1C(P(CCCCCCCC)=O)=NC(P(C2C=CC=CC=2)=O)=CC=1
70,34.82,43.9,2.195,-2.71,2.7047101078135056,0,3.0,0.0,0.01,0.6989700043360189,C1C(P(CCCCCCCC)=O)=NC(P=O)=CC=1
71,34.82,43.9,1.8404,-2.78,3.0387824367595275,0,3.0,0.0,0.01,0.0,C1C(P(C(O)(C)C)=O)=NC(P=O)=CC=1
72,34.82,43.9,1.83395,-2.78,2.679505511798869,0,3.0,0.0,0.01,0.3010299956639812,C1C(P(C2CCCCC2)=O)=NC(P=O)=CC=1
73,34.82,43.9,2.4778,-2.95,3.7310118261529004,0,3.0,0.0,0.01,1.3979400086720377,C1C(P(C2C=C(C)C=C(C)C=2)=O)=NC(P(C2C=CC=CC=2)=O)=CC=1
74,34.82,43.9,2.14745,-3.0,3.006868411404371,0,3.0,0.0,0.01,0.6020599913279624,C1C(P(=O)(CC2C=C(O)C=CC=2)CC2C=CC=C(O)C=2)=NC(C(=O)N(CC)C2C=CC=CC=2)=CC=1
75,34.82,43.9,2.34565,-3.17,2.163701131754954,0,3.0,0.0,0.01,0.3010299956639812,C1C(P(=O)(C2C=C(C)C=C(C)C=2)C2C=C(C)C=C(C)C=2)=NC(C(=O)N(CC)C2C=CC=CC=2)=CC=1
76,34.82,43.9,2.35385,-3.13,3.102392195800667,0,3.0,0.0,0.01,0.6020599913279624,C1C(P(=O)(C2C=CC=CC=2)C2C=CC=CC=2)=NC(C(=O)N(CC)C2C=CC=CC=2)=CC=1