prediction_results.csv

,smiles,predicted CD,sd,c,h,s,o,n,heavy atoms,degree of unsaturation,mass
0,O=S=NS,10.46747072300968,4.634520073771751,0,1,2,1,1,4,1.0,95.148
1,S=NS,10.511738150107401,4.918526238481391,0,1,2,0,1,3,1.0,79.14899999999999
2,C=NS,11.194397922112692,4.177009835360677,1,3,1,0,1,3,1.0,61.109
3,O=NS,11.682504668251845,4.505331696119675,0,1,1,1,1,3,1.0,63.081
4,C=NC#N,11.934656392386687,4.9370142209477095,2,2,0,0,2,4,3.0,54.052
5,O=C=NS,11.996883784710924,4.372037375490031,1,1,1,1,1,4,2.0,75.092
6,O=CC=CS,12.21483356284601,4.684523486073758,3,4,1,1,0,5,2.0,88.131
7,NCC=S,12.260162317485102,4.873815986870752,2,5,1,0,1,4,1.0,75.136
8,NN=S=O,12.313709636054833,4.974142201415729,0,2,1,1,2,4,1.0,78.096
9,O=CN=S=O,12.340561201380801,4.99007854678927,1,1,1,2,1,5,2.0,91.091
10,C=CS,12.372947088485244,4.082538645899435,2,4,1,0,0,3,1.0,60.121
11,CCC(N)=O,12.433091507433062,4.425134781719517,3,7,0,1,1,5,1.0,73.09499999999998
12,NC=CCC=O,12.455857348774423,4.509286792275891,4,7,0,1,1,6,2.0,85.106
13,CC(N)=S=O,12.5091109240962,4.856477100023633,2,5,1,1,1,5,1.0,91.13499999999999
14,CCC=CN,12.514638672410085,4.525528798878276,4,9,0,0,1,5,1.0,71.123
15,C=CN=O,12.6068592625724,4.64678862142295,2,3,0,1,1,4,2.0,57.052
16,C=NO,12.629935422161905,4.847045551831071,1,3,0,1,1,3,1.0,45.041000000000004
17,N#CC=S=O,12.640874023876469,4.515638281627106,2,1,1,1,1,5,3.0,87.103
18,O=C=NC=S,12.64908156964212,4.936336379997613,2,1,1,1,1,5,3.0,87.103
19,N=C=NC=O,12.671912294602983,4.974038417067333,2,2,0,1,2,5,3.0,70.051
20,CCOC(N)=O,12.684855559534125,4.934355027642472,3,7,0,2,1,6,1.0,89.09400000000001
21,C=CN=C=O,12.715588460375804,4.7206433044114675,3,3,0,1,1,5,3.0,69.06299999999999
22,C=CC=CN,12.744038167300289,4.277917366199784,4,7,0,0,1,5,2.0,69.107
23,NC=S=O,12.808689857655525,3.858058720555249,1,3,1,1,1,4,1.0,77.10799999999999
24,C=CC=S=O,12.825741067629478,4.913530378334041,3,4,1,1,0,5,2.0,88.131
25,NC(=O)CO,12.873271615447102,4.875144870584463,2,5,0,2,1,5,1.0,75.067
26,CN=S=O,12.912854070379653,4.608737713984375,1,3,1,1,1,4,1.0,77.108
27,CON=S=O,12.936800279277747,4.86338566683925,1,3,1,2,1,5,1.0,93.107
28,NC=S,12.961099651670994,3.5505768324959033,1,3,1,0,1,3,1.0,61.108999999999995
29,CC(=O)CC#N,12.965592205997467,4.833098457725395,4,5,0,1,1,6,3.0,83.09
30,C=CCC#N,13.02315713955552,4.787050770621667,4,5,0,0,1,5,3.0,67.091
31,N#CN=O,13.057469682501091,4.23470560820218,1,0,0,1,2,4,3.0,56.024
32,C=CC=CCC,13.169027601015276,4.790931843522146,6,10,0,0,0,6,2.0,82.146
33,N#CC=S,13.174815995640115,4.579708049406584,2,1,1,0,1,4,3.0,71.104
34,COC(C)=S=O,13.178388110521821,4.720169118161203,3,6,1,2,0,6,1.0,106.14599999999999
35,CN=S,13.229467061632814,4.653842503989316,1,3,1,0,1,3,1.0,61.109
36,C=CCN,13.235645338711175,4.827118564284143,3,7,0,0,1,4,1.0,57.09599999999999
37,O=S=NO,13.25406362571947,4.575640412910711,0,1,1,2,1,4,1.0,79.08
38,NC=CCO,13.310999254304768,4.601772641830732,3,7,0,1,1,5,1.0,73.095
39,C=CC=S,13.335103247190608,3.958214433255782,3,4,1,0,0,4,2.0,72.132
40,COCC=CN,13.349245966258565,4.76700500025404,4,9,0,1,1,6,1.0,87.12200000000001
41,N#CCC#N,13.353131894409056,4.831389635431387,3,2,0,0,2,5,4.0,66.063
42,NC(=O)C=O,13.37494226744919,4.769480284347598,2,3,0,2,1,5,2.0,73.051
43,NC=CO,13.451582575546494,4.222830221799088,2,5,0,1,1,4,1.0,59.068000000000005
44,CC(=O)C#N,13.455980536862226,4.4141519052161415,3,3,0,1,1,5,3.0,69.063
45,O=CC=CC=S,13.464472770764504,4.7129029295935405,4,4,1,1,0,6,3.0,100.142
46,O=CS,13.589461469329798,4.2911851359698625,1,2,1,1,0,3,1.0,62.092999999999996
47,COC(N)=O,13.60081826901394,4.178456399853873,2,5,0,2,1,5,1.0,75.067
48,CCC=S,13.606533561843655,4.579943587637605,3,6,1,0,0,4,1.0,74.148
49,NC=CC=O,13.60672468185076,3.1703785308870964,3,5,0,1,1,5,2.0,71.07900000000001
50,N#CCN,13.62673349101428,4.612179941358813,2,4,0,0,2,4,2.0,56.06799999999999
51,NC(N)=O,13.632864459123308,4.126592702629944,1,4,0,1,2,4,1.0,60.056
52,O=C=NC=O,13.66042802632179,4.416783662438411,2,1,0,2,1,5,3.0,71.035
53,O=CC=S=O,13.688428150777039,4.546733730666083,2,2,1,2,0,5,2.0,90.103
54,N#CC=CC=O,13.72576282962829,4.748681847274641,4,3,0,1,1,6,4.0,81.074
55,CC=CC=S,13.734474393043067,4.927278775333837,4,6,1,0,0,5,2.0,86.159
56,NN=C=O,13.735540607305719,4.678461447647044,1,2,0,1,2,4,2.0,58.04
57,COCS,13.748739427717524,4.959023278089339,2,6,1,1,0,4,0.0,78.136
58,CCON,13.749143848871366,4.658670931255698,2,7,0,1,1,4,0.0,61.083999999999996
59,CC(C)=S=O,13.801191902588307,4.932379615490579,3,6,1,1,0,5,1.0,90.14699999999999
60,NC(=O)O,13.80480850851707,4.9823687434772195,1,3,0,2,1,4,1.0,61.040000000000006
61,C=CC=C=N,13.811923773966411,4.236750443701181,4,5,0,0,1,5,3.0,67.091
62,CCC=CO,13.87657237867474,4.085417271941791,4,8,0,1,0,5,1.0,72.107
63,CC=CN,13.876725923454266,4.5848715452289195,3,7,0,0,1,4,1.0,57.096
64,CC(N)=S,13.94575377265535,4.526238286996087,2,5,1,0,1,4,1.0,75.136
65,C=NC,13.956313102187012,4.419371874158266,2,5,0,0,1,3,1.0,43.069
66,C=CC=CCO,13.965388224852452,4.9310171865566135,5,8,0,1,0,6,2.0,84.118
67,CC=CC#N,13.995763553553799,4.794845154939394,4,5,0,0,1,5,3.0,67.09100000000001
68,CCC=CC=O,14.03171446233406,4.227769578301867,5,8,0,1,0,6,2.0,84.118
69,NN=O,14.072458086591448,3.9938666213298615,0,2,0,1,2,3,1.0,46.029
70,OC=CC=CO,14.080199085879375,4.692946302002084,4,6,0,2,0,6,2.0,86.08999999999999
71,N#CCC=O,14.098977408202108,3.8956183263259865,3,3,0,1,1,5,3.0,69.063
72,C=CC=CO,14.105971588364591,3.4083060450261082,4,6,0,1,0,5,2.0,70.091
73,C=CC=C,14.131744222666796,3.5625325932618885,4,6,0,0,0,4,2.0,54.09199999999999
74,O=S=CO,14.19200652581376,4.423977651379834,1,2,1,2,0,4,1.0,78.092
75,O=CC=S,14.197789936548029,3.724922847558362,2,2,1,1,0,4,2.0,74.104
76,N#CC=C=O,14.200388558893808,4.752723583326878,3,1,0,1,1,5,4.0,67.047
77,CC(N)=C=O,14.21217066676959,4.285666816827766,3,5,0,1,1,5,2.0,71.079
78,CCN=O,14.220755474816936,4.877103394130034,2,5,0,1,1,4,1.0,59.068
79,O=C=C=S=O,14.224949276797377,4.973890575635997,2,0,1,2,0,5,3.0,88.08699999999999
80,COC(C)=S,14.22666497781177,4.797863506582384,3,6,1,1,0,5,1.0,90.14699999999999
81,O=CC=CC=CO,14.235341471954875,4.602939454594046,5,6,0,2,0,7,3.0,98.10099999999998
82,CC=CCC=O,14.242934471136772,4.82661269879958,5,8,0,1,0,6,2.0,84.118
83,CC=S=O,14.250852694835885,4.769906160731494,2,4,1,1,0,4,1.0,76.11999999999999
84,C=CC=CC=O,14.261113810117203,3.9665541912346556,5,6,0,1,0,6,3.0,82.10199999999999
85,CCOCN,14.269460861410758,4.9577207700553325,3,9,0,1,1,5,0.0,75.111
86,O=C=CC=S,14.270736892966264,4.855040363715351,3,2,1,1,0,5,3.0,86.11500000000001
87,C=CC=C=S,14.288140464552091,4.572561933303417,4,4,1,0,0,5,3.0,84.143
88,N=C=S=C=O,14.296498830151045,4.873584572886699,2,1,1,1,1,5,3.0,87.103
89,CC=CCC,14.3017159149038,4.822917060693483,5,10,0,0,0,5,1.0,70.135
90,NCC=O,14.31146561421973,4.350436070803695,2,5,0,1,1,4,1.0,59.068
91,CC(=O)S,14.346576327432498,4.286441254487979,2,4,1,1,0,4,1.0,76.11999999999999
92,CC(=O)CC=O,14.379741443800427,4.808964892969926,4,6,0,2,0,6,2.0,86.08999999999999
93,N=S,14.381722878141023,3.3839361773888776,0,1,1,0,1,2,1.0,47.082
94,C=C=NC=O,14.395037604208499,4.900328130385696,3,3,0,1,1,5,3.0,69.063
95,CCC(C)=O,14.397559369458643,4.24338873961894,4,8,0,1,0,5,1.0,72.10699999999999
96,OCC=S,14.40289459833648,4.268950271572979,2,4,1,1,0,4,1.0,76.12
97,CCOC(C)=O,14.411708291846415,4.23001930900877,4,8,0,2,0,6,1.0,88.106
98,CN=CC=O,14.420437636305213,4.514114254148881,3,5,0,1,1,5,2.0,71.07900000000001
99,CCN=C=C=O,14.429130205914465,4.6855715216211005,4,5,0,1,1,6,3.0,83.08999999999999
100,CC=C=N,14.434201744866376,4.788688787086657,3,5,0,0,1,4,2.0,55.08
101,O=CN=C=S,14.436374921372245,4.825152595149958,2,1,1,1,1,5,3.0,87.10300000000001
102,COCC=S,14.441141483279006,4.828326948092617,3,6,1,1,0,5,1.0,90.147
103,CC(O)=S,14.457913520190733,4.344990675585943,2,4,1,1,0,4,1.0,76.12
104,O=C=NO,14.49364861396301,3.839392742686603,1,1,0,2,1,4,2.0,59.024
105,C=CN,14.502182441119665,3.2318275639367204,2,5,0,0,1,3,1.0,43.068999999999996
106,CC=CC=CO,14.505342279416457,4.633844096511057,5,8,0,1,0,6,2.0,84.118
107,NS,14.511985262489775,3.2347519345798474,0,3,1,0,1,2,0.0,49.098000000000006
108,C=CCC=O,14.523235712786583,4.589432094122146,4,6,0,1,0,5,2.0,70.091
109,C=CC=CC,14.531115093224988,3.688405814078406,5,8,0,0,0,5,2.0,68.119
110,O=COS,14.559514697379486,4.9897151211292305,1,2,1,2,0,4,1.0,78.092
111,N=N,14.567927542666036,4.570046379329558,0,2,0,0,2,2,1.0,30.029999999999998
112,CN=C=N,14.573005823726835,4.795451610398045,2,4,0,0,2,4,2.0,56.068
113,C=CCC,14.582016696643509,3.193499274936361,4,8,0,0,0,4,1.0,56.10799999999999
114,N=CO,14.607489280156953,4.37401016036058,1,3,0,1,1,3,1.0,45.041000000000004
115,CC(=O)OCC=O,14.663119674804655,4.954896397678086,4,6,0,3,0,7,2.0,102.089
116,C=C=S=O,14.664971019134757,4.5756477717206065,2,2,1,1,0,4,2.0,74.104
117,OC=CCO,14.67293349871949,4.143601740946447,3,6,0,2,0,5,1.0,74.079
118,N=C=CC=O,14.674610007199364,3.94401538712073,3,3,0,1,1,5,3.0,69.063
119,COCC=CO,14.711180052950366,4.620517955503228,4,8,0,2,0,6,1.0,88.106
120,C=COC(C)=O,14.732576770760573,4.7189658212517305,4,6,0,2,0,6,2.0,86.08999999999999
121,CCOCC,14.738259155991416,4.25753076850648,4,10,0,1,0,5,0.0,74.123
122,CCOC=CO,14.75187167536458,4.800390350295583,4,8,0,2,0,6,1.0,88.106
123,COC=CN,14.765292424639705,4.7321968214631625,3,7,0,1,1,5,1.0,73.09500000000001
124,COCC(C)=O,14.781267766652428,4.692296119431739,4,8,0,2,0,6,1.0,88.106
125,C=C=CC=C,14.789647775168056,4.574526838286912,5,6,0,0,0,5,3.0,66.10300000000001
126,OC=CO,14.813516576447388,4.08862039373047,2,4,0,2,0,4,1.0,60.05200000000001
127,OCS,14.824042695077463,4.270236570699093,1,4,1,1,0,3,0.0,64.109
128,O=CC=CCO,14.828075157760086,3.7455575237041687,4,6,0,2,0,6,2.0,86.09
129,C=S=O,14.828742871929247,4.33850218162346,1,2,1,1,0,3,1.0,62.093
130,N#CCOC=O,14.832893695127385,4.970145012944541,3,3,0,2,1,6,3.0,85.06199999999998
131,C=CC(C)=O,14.834053504040808,4.689016689320348,4,6,0,1,0,5,2.0,70.091
132,CC(=O)C=O,14.838929081144068,4.573244655689161,3,4,0,2,0,5,2.0,72.063
133,CC(=O)OC=C=O,14.850810356107027,4.81998514891889,4,4,0,3,0,7,3.0,100.073
134,N=C=C=O,14.866583483806458,4.030415329653023,2,1,0,1,1,4,3.0,55.036
135,O=C=S=O,14.892881892316556,4.113425625415213,1,0,1,2,0,4,2.0,76.076
136,CCOC=CC=O,14.907013714980142,4.845374000334696,5,8,0,2,0,7,2.0,100.11699999999999
137,CC=C=S,14.91041837386632,4.650430165473192,3,4,1,0,0,4,2.0,72.132
138,O=S=C=S,14.913449439302765,4.01347023141046,1,0,2,1,0,4,2.0,92.144
139,C=C=C=S,14.91755896686502,4.67457946462868,3,2,1,0,0,4,3.0,70.11599999999999
140,CCN=C=O,14.930097896789311,3.8892136662783705,3,5,0,1,1,5,2.0,71.079
141,N=C=CCO,14.99898137359124,4.90857689769992,3,5,0,1,1,5,2.0,71.079
142,COC=S=O,15.02337239457549,4.613968315772869,2,4,1,2,0,5,1.0,92.119
143,CC=S,15.03545778995519,3.7775486577558555,2,4,1,0,0,3,1.0,60.120999999999995
144,N#CC=O,15.040544217064163,3.4435438176788122,2,1,0,1,1,4,3.0,55.036
145,C1COC1,15.058009469197174,3.2405666588376016,3,6,0,1,0,4,1.0,58.07999999999999
146,CN=C=C=O,15.060553834176897,4.445147149977524,3,3,0,1,1,5,3.0,69.06299999999999
147,C=CC=C=O,15.067378063120385,3.3643921260109995,4,4,0,1,0,5,3.0,68.07499999999999
148,N=C=N,15.082633761510703,4.70797993889603,1,2,0,0,2,3,2.0,42.041000000000004
149,CC=CCO,15.09807676571799,4.184918038948895,4,8,0,1,0,5,1.0,72.107
150,O=CC=CC=O,15.123800164205196,4.006149372903525,4,4,0,2,0,6,3.0,84.074
151,CON=C=O,15.128978051382466,4.6962363652054675,2,3,0,2,1,5,2.0,73.05099999999999
152,CN=O,15.131256454030382,3.8937867415019665,1,3,0,1,1,3,1.0,45.041000000000004
153,COCOC(C)=O,15.13355359238063,4.8241313737701965,4,8,0,3,0,7,1.0,104.10499999999999
154,CON=O,15.133771685154159,3.7761163209498294,1,3,0,2,1,4,1.0,61.04
155,CC=CCOC,15.136323192415137,4.647974348616886,5,10,0,1,0,6,1.0,86.134
156,O=CC=C=S,15.15082684490008,3.983641172928152,3,2,1,1,0,5,3.0,86.11500000000001
157,COCC#N,15.18180384090621,3.5594605864631834,3,5,0,1,1,5,2.0,71.07900000000001
158,COS,15.184121695455067,4.029422183492973,1,4,1,1,0,3,0.0,64.109
159,CCCC#N,15.199824014129968,4.879088152311854,4,7,0,0,1,5,2.0,69.107
160,CC(=O)OC=O,15.217430827029935,4.513714689732315,3,4,0,3,0,6,2.0,88.062
161,C=C=C=O,15.223193863578237,4.020458868906332,3,2,0,1,0,4,3.0,54.047999999999995
162,C=C=NO,15.228257979980787,4.8723679172567955,2,3,0,1,1,4,2.0,57.052
163,CC=CO,15.238659616487329,4.092863911562078,3,6,0,1,0,4,1.0,58.080000000000005
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