Train_data.csv

smile,radii_mass2,electronic2,double_bond2,triple_bond2,hetero2,halogen,ring2,TPSA,VSA,logP,pos_charge,neg_charge,A,R,N,D,C,Q,E,G,H,I,L,K,M,F,P,S,T,W,Y,V,label_list,RE
CCN1C2=C3C=C(NC3=NC=C2CN(C1=O)C4=C(C(=CC(=C4F)OC)OC)F)CN5CCOCC5 ,4.36,23.27,8,0,11,2,5,83.16,26.33,3.66,0,0,3,0,0,1,0,0,2,2,0,2,3,3,1,1,1,1,0,0,1,4,25,0.0033238241926086235
CC(C)NCCN(C1=CC2=NC(=CN=C2C=C1)C3=CN(N=C3)C)C4=CC(=CC(=C4)OC)OC ,4.35,20.43,10,0,8,0,4,77.33,11.71,4.18,0,0,3,1,2,1,0,0,3,3,0,2,4,2,1,1,0,1,0,0,1,3,28,0.004447235012313469
CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl ,5.13,19.9,15,0,11,2,5,106.35,8.8,6.14,0,0,1,3,0,2,2,1,0,2,0,2,7,1,3,1,0,0,2,0,0,1,28,0.003817235335251107
CN1CCN(CC1)C2CCN(CC2)C3=CC(=C(C=C3)NC4=NC=C(C(=N4)NC5=CC=CC=C5P(=O)(C)C)Cl)OC ,5.25,18.92,10,0,11,1,5,85.86,16.49,5.09,0,0,1,1,1,2,1,1,1,2,0,0,3,1,1,2,1,0,2,0,0,1,21,0.006191546537250566
CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO ,4.09,23.25,3,0,8,0,1,118.97,38.93,1.2,0,0,0,3,0,0,1,1,3,2,2,1,2,0,0,0,1,2,0,1,0,1,20,0.0011725806206202651
C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N ,3.44,22.34,5,1,7,0,3,88.91,27.71,1.54,0,0,1,1,1,1,0,0,2,5,1,0,3,2,1,1,1,1,0,0,0,3,24,0.0011084080477861827
CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3 ,3.15,21.78,8,1,10,0,4,120.56,11.57,1.1,0,0,1,1,1,1,0,0,1,5,0,1,3,2,1,0,0,1,0,0,1,2,21,0.003011498204625636
CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl ,5.13,19.9,15,0,11,2,5,106.35,8.8,6.14,0,0,1,1,0,1,1,1,0,2,0,1,6,1,2,1,0,0,2,0,0,3,23,0.0043016494362643765
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N ,3.91,26.49,7,0,20,0,3,269.9,48.02,-1.52,0,0,3,1,2,1,0,0,4,4,0,1,2,1,0,1,0,0,0,0,1,2,23,0.002253003034881726
CCC1=C(N=C(C(=N1)C(=O)N)NC2=CC(=C(C=C2)N3CCC(CC3)N4CCN(CC4)C)OC)NC5CCOCC5 ,5.22,21.09,7,0,11,0,5,121.11,29.2,2.7,0,0,1,1,1,2,3,0,1,2,0,0,2,0,0,2,0,0,0,0,2,2,19,0.0041978498357352545
C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O ,3.22,27.33,6,0,30,0,1,400.56,109.65,-3.13,0,0,0,2,0,0,0,1,0,1,1,1,0,1,0,0,0,0,0,0,1,0,8,0.0005745472820057524
CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 ,4.94,19.79,13,0,8,0,5,86.28,30.86,4.59,0,0,2,1,0,1,0,0,2,1,1,4,4,1,2,1,0,0,1,0,2,3,26,0.0034367774710453505
CC(C)C(C(=O)NO)N(CC1=CN=CC=C1)S(=O)(=O)C2=CC=C(C=C2)OC ,3.26,21.48,9,0,9,0,2,108.83,16.27,1.81,0,0,2,1,1,0,0,0,1,1,4,0,2,0,1,0,1,1,1,0,2,1,19,0.000882605780975362
CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 ,4.94,19.79,13,0,8,0,5,86.28,30.86,4.59,0,0,1,1,0,1,3,0,2,1,1,4,3,1,1,1,0,0,1,0,1,4,26,0.007578790585115601
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N ,3.18,27.92,4,0,9,0,3,139.54,11.89,-1.98,0,0,2,1,0,1,0,0,2,3,0,1,2,1,0,0,0,1,0,0,1,2,17,0.003820779940840376
CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5 ,4.96,22.01,11,1,10,3,5,65.77,21.43,4.46,0,0,2,1,0,1,0,0,2,2,1,2,4,1,2,1,0,1,1,0,2,6,29,0.005767632602408218
CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5 ,4.96,22.01,11,1,10,3,5,65.77,21.43,4.46,0,0,1,1,0,2,1,1,1,1,1,6,4,1,0,2,0,0,2,1,0,4,29,0.0032225337119802543
C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)OC ,11.63,22.82,9,0,14,0,4,195.43,71.77,6.18,0,0,0,1,0,1,0,0,1,1,0,0,1,0,0,2,0,1,1,1,1,0,11,0.006115760936053113
CN1CCN(CC1)C2=CC(=C(C=C2)C(=O)NC3=NNC4=C3C=C(C=C4)CC5=CC(=CC(=C5)F)F)NC6CCOCC6 ,5.28,21.34,11,0,10,2,6,85.52,18.33,5.03,0,0,1,3,1,2,1,0,2,4,1,0,2,1,1,2,0,0,0,0,1,2,24,0.0036755478677481168
CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO ,4.25,19.88,9,0,11,1,4,106.51,30.98,3.31,0,0,2,0,1,1,0,0,2,2,0,3,2,1,2,1,0,1,1,0,1,2,22,0.0039963080844682836
C=CC(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N ,4.57,20.75,12,0,8,0,5,99.16,22.65,4.22,0,0,2,0,1,1,1,0,1,3,0,1,3,1,2,1,0,1,2,0,1,2,23,0.004046069257347283
CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O)C ,3.75,21.12,8,0,7,1,3,77.23,30.47,3.33,0,0,2,0,0,2,3,0,1,2,0,0,2,2,0,1,0,0,1,0,2,2,20,0.0051368779805463696
C1=CC(=NC=C1CC2=CNC3=C2C=C(C=N3)Cl)NCC4=CN=C(C=C4)C(F)(F)F ,3.76,22.03,10,0,9,4,4,66.49,15.18,5.23,0,0,1,0,0,2,2,0,2,1,1,2,5,1,0,1,0,0,1,1,1,2,23,0.005850327997948424
CC1=CC(=NO1)NC(=O)NC2=C(C=C(C=C2)OC3=C4C=C(C(=CC4=NC=C3)OC)OC)Cl ,4.24,21.01,11,0,10,1,4,107.74,16.52,5.64,0,0,1,0,0,1,2,0,2,2,1,3,4,2,0,3,0,0,0,0,0,5,26,0.005548316364350477
CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O)C ,3.75,21.12,8,0,7,1,3,77.23,30.47,3.33,0,0,1,0,0,1,2,0,1,2,0,0,2,3,0,3,0,0,0,0,0,3,18,0.002038308256343653
CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl ,4.97,19.06,11,0,10,1,4,105.24,9.12,6.36,0,0,3,1,1,2,0,0,3,5,1,0,4,1,1,0,0,1,0,0,0,2,25,0.005529389767500571
CCC1=CC2=C(C=C1N3CCC(CC3)N4CCOCC4)C(C5=C(C2=O)C6=C(N5)C=C(C=C6)C#N)(C)C ,4.84,19.1,8,1,6,0,6,72.36,22.55,4.77,0,0,2,1,0,2,0,0,4,4,0,1,4,1,1,0,0,0,0,0,0,2,22,0.0029555268221181166
C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)O)N)I)I)O ,2.95,18.54,7,0,8,3,2,92.78,10.87,3.95,0,0,0,1,2,0,0,0,2,1,0,1,1,0,0,1,2,0,0,0,1,0,12,0.0011031584409998572
CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C ,2.85,18.13,2,0,2,0,4,37.3,11.79,3.88,0,0,0,1,1,0,0,1,0,1,0,1,5,0,6,3,0,0,1,1,0,1,22,0.0008912746501173693
CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C ,2.85,18.13,2,0,2,0,4,37.3,11.79,3.88,0,0,1,1,0,1,0,0,0,0,0,2,2,0,1,2,0,1,1,1,0,2,15,0.0006131466448827236
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(=C)C4=CC(=O)C=C[C@]34C ,3.69,19.49,5,0,2,0,4,34.14,24.19,4.03,0,0,1,1,0,1,0,0,0,0,0,2,2,0,1,2,0,1,1,1,0,2,15,0.0011184216037082393
C1=CC(=CC=C1C[C@@H](C(=O)O)N)OP(=O)(O)O ,2.09,24.12,5,0,8,0,1,130.08,27.61,0.11,0,0,1,0,1,2,0,1,0,1,0,0,0,0,0,0,1,0,1,1,0,0,9,0.004116898661615491
CC(C)OP(=O)(O)O ,0.79,24.04,1,0,5,0,0,66.76,16.15,0.5,0,0,0,0,0,1,2,1,0,2,1,0,0,0,0,0,0,3,0,1,0,1,12,0.0013024655504593509
C1=CC=C(C=C1)C(=N)N ,1.21,19.76,4,0,2,0,1,49.87,0.0,0.97,0,0,1,0,0,1,2,1,0,3,0,0,0,1,0,0,0,3,0,1,1,2,16,0.0023409519371438946
CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F ,4.76,21.66,10,0,10,2,5,75.0,22.13,4.94,0,0,2,0,1,3,0,1,4,1,1,1,1,1,0,1,0,0,1,0,1,3,22,0.0035929577767847796
CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F ,4.76,21.66,10,0,10,2,5,75.0,22.13,4.94,0,0,1,3,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,1,2,9,0.001142300184693957
CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F ,4.76,21.66,10,0,10,2,5,75.0,22.13,4.94,0,0,2,0,1,3,0,2,3,1,1,1,1,1,0,1,0,0,1,0,1,3,22,0.0026173282754002984
CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCNCC4)C5CCCC5)C(=O)C ,4.32,20.97,9,0,9,0,5,105.04,41.62,2.97,0,0,2,0,1,3,0,2,2,1,1,1,1,1,0,2,0,0,1,0,1,3,22,0.0027735465550562406
CCNC(=O)CCCC=CCC1C(CC(C1C=CC(CCC2=CC=CC=C2)O)O)O ,3.98,19.48,6,0,5,0,2,89.79,11.44,3.15,0,0,0,0,1,0,0,0,0,0,2,0,2,0,1,3,2,5,0,2,4,1,23,0.0006496113866695524
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2 ,2.66,20.64,6,0,7,0,3,78.51,12.02,1.63,0,0,0,1,1,0,0,0,0,0,1,0,1,0,1,2,0,1,0,2,3,0,13,0.0020835433355542673
C1=CC(=CC=C1CC(C(=O)O)N)OP(=O)(O)O ,1.9,23.54,5,0,8,0,1,130.08,27.61,0.11,0,0,1,4,1,0,0,0,1,1,0,1,0,0,0,1,0,0,1,0,0,0,11,0.00042863619217426764
CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC ,4.64,19.81,10,0,7,0,8,69.45,13.32,4.35,0,0,3,0,3,1,0,0,2,2,0,0,2,1,1,1,0,1,1,0,1,2,21,0.004506293063141902
C([C@@H](C(=O)O)N)C(=O)O ,1.23,31.02,2,0,5,0,0,100.62,19.62,-1.13,0,0,0,1,1,2,0,0,3,1,1,0,0,0,0,0,0,1,0,0,2,0,12,0.00133503972959947
CSCC[C@@H](C(=O)O)N ,1.16,22.23,1,0,4,0,0,63.32,10.07,0.15,0,0,0,1,2,1,0,0,2,3,1,0,1,1,0,2,0,0,0,0,2,0,16,0.003190839791930529
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C ,7.94,21.32,16,0,15,0,7,221.29,83.45,3.74,0,0,1,0,0,0,0,4,1,0,0,2,2,0,4,5,0,1,0,0,2,0,22,0.0016079690371809362
CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O ,7.78,20.83,12,0,14,0,9,171.17,66.13,3.52,0,0,2,0,0,0,0,4,1,0,0,2,2,0,4,5,0,1,0,1,3,1,26,0.0021756930481918405
CC1=C(C=CC=C1C(=O)NC2=CC(=CC(=C2)C(C)C)N3CCN(CC3)C)C#CC4=CN=C5N4C=C(N=C5)C6=CC=C(C=C6)N ,5.93,19.19,14,1,8,0,6,91.79,27.35,5.81,0,0,1,2,0,2,0,0,2,2,1,2,6,2,1,3,0,0,0,0,1,2,27,0.003368261585839632
CC1=C(SC(=N1)NC(=O)N2CCCC2C(=O)N)C3=CC(=NC=C3)C(C)(C)C(F)(F)F ,3.5,23.66,7,0,11,3,3,101.21,34.23,3.84,0,0,0,2,1,1,0,1,1,0,1,3,0,1,2,1,1,2,1,1,1,2,22,0.002993876799127109
CC1=NN(C(=N1)C2=CN3CCOC4=C(C3=N2)C=CC(=C4)C5=CN(N=C5)C(C)(C)C(=O)N)C(C)C ,4.43,21.36,10,0,10,0,5,118.67,21.34,3.17,0,0,0,1,0,3,0,0,1,0,0,3,2,1,2,1,1,2,0,1,1,2,21,0.0038384725650103518
CC1CC1C(=O)N2CCN(CC2C)C3=CN=C(C(=N3)C4=CN(N=C4)C)C#N ,3.53,21.28,6,1,8,0,4,90.94,25.73,1.44,0,0,0,0,1,2,0,0,1,0,0,3,0,0,2,2,0,1,2,1,1,2,18,0.0018055524182084971
COC1=C(C=CC2=C3NCCN3C(=NC(=O)C4=CN=C(N=C4)N)N=C21)OCCCN5CCOCC5 ,4.46,22.63,9,0,12,0,5,142.01,31.83,0.68,0,0,1,0,0,3,0,0,2,0,0,4,1,3,2,2,0,0,1,1,1,1,22,0.0024987097737201864
C1COCCN1C2=NC(=NC(=C2)C3=CN=C(C=C3C(F)(F)F)N)N4CCOCC4 ,3.5,25.43,6,0,11,3,4,89.63,16.82,1.81,0,0,1,0,0,4,0,0,1,0,0,4,1,2,2,2,1,1,1,1,1,1,23,0.002691542998098925
CNCC1=CC=C(C=C1)C2=C3CCNC(=O)C4=C3C(=CC(=C4)F)N2 ,3.13,20.51,8,0,5,1,4,56.92,15.53,2.98,0,0,1,0,1,1,0,1,2,2,1,0,0,1,0,1,0,1,1,1,2,0,16,0.0035105483308188663
C1CC1C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)F ,4.12,21.35,10,0,8,1,5,86.37,40.67,2.35,0,0,2,1,0,2,0,0,1,3,1,2,1,1,0,1,1,1,0,1,4,0,22,0.0030438557036929575
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N ,3.15,26.31,7,0,21,0,3,279.13,47.24,-1.63,0,0,1,2,1,3,1,0,0,3,1,1,2,1,2,1,1,0,0,0,1,1,22,0.0040481862848757025
CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N ,4.18,19.46,8,0,9,3,4,77.99,4.25,5.04,0,0,3,1,1,1,1,0,0,2,1,1,2,2,2,0,1,0,0,0,2,1,21,0.0015004325424632506
CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N ,4.18,19.46,8,0,9,3,4,77.99,4.25,5.04,0,0,1,1,1,2,1,0,2,2,0,0,5,1,1,0,0,0,1,0,0,1,19,0.0038291417053587626
CC1C2=C(C=CC(=C2)F)C(=O)N(CC3=NN(C(=C3C4=CC(=C(N=C4)N)O1)C#N)C)C ,3.83,22.19,9,1,9,1,4,110.06,18.84,2.8,0,0,1,1,1,2,1,0,3,4,0,0,5,1,1,0,0,0,0,0,0,1,21,0.003246220235787906
CC(CCC1C(O1)(C)C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C ,3.99,17.61,1,0,2,0,5,32.76,0.0,6.52,0,0,1,2,2,2,0,1,3,1,1,2,4,1,2,3,0,1,2,1,2,3,34,0.002153390563687794
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C ,3.91,16.97,1,0,1,0,4,20.23,0.0,7.39,0,0,1,1,2,2,0,0,1,0,1,1,2,0,1,2,1,1,2,1,1,2,22,0.0027633930763847864
CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(C4=CC=C3)NCCO)C#N ,3.94,20.47,8,1,7,0,4,104.2,4.59,3.63,0,0,1,0,1,0,1,0,2,0,0,1,6,1,1,2,0,1,1,1,0,3,22,0.0025890080942451133
CCC1=C(C(=CC(=C1)C2=NOC(=N2)C3=CC(=NC(=C3)OC)C4CCCC4)C)OCC(CO)O ,4.28,20.92,8,0,8,0,4,110.73,9.3,4.07,0,0,1,0,1,0,1,0,2,0,0,0,8,1,1,4,0,2,0,1,0,3,25,0.0007963680022034899
CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C ,3.81,19.78,1,0,5,0,4,97.99,11.07,3.45,0,0,1,4,0,0,0,0,1,0,1,0,3,0,3,4,1,2,0,1,3,0,24,0.0009311837227878474
CC12CCC(CC1=CCC3C2CCC4(C3CC=C4C5=CN=CC=C5)C)O ,3.59,17.6,5,0,2,0,5,33.12,4.38,5.4,0,0,4,1,1,1,1,0,2,2,0,5,1,0,0,1,0,0,1,0,1,3,24,0.002042124358571407
CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C ,3.14,17.97,2,0,2,0,4,37.3,12.15,4.52,0,0,3,1,1,1,0,0,1,2,0,4,3,0,0,2,0,0,1,0,1,3,23,0.002024381310170388
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O ,2.92,25.83,6,0,19,0,2,244.14,60.63,-1.16,0,0,0,2,0,2,0,1,2,3,0,1,1,1,1,4,1,3,3,0,1,2,28,0.001789109684767696
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O ,5.38,25.65,11,0,31,0,5,398.98,76.81,-1.98,0,0,1,2,0,2,0,1,2,3,0,1,1,1,1,4,1,2,3,0,1,2,28,0.0016883343827811762
CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 ,4.94,19.79,13,0,8,0,5,86.28,30.86,4.59,0,0,2,0,0,1,0,0,3,2,0,0,3,1,2,0,1,2,0,0,0,2,19,0.0011548385094539409
C1COCCN1C2=CC=C(C=C2)NC3=NC(=CN4C3=NC=C4)C5=CC6=C(C=C5)C=NN6 ,4.09,20.55,11,0,8,0,6,83.37,11.71,3.85,0,0,2,0,0,1,0,0,2,3,0,0,3,2,2,1,1,2,0,0,0,2,21,0.001956598022299161
C1CC(CCC1CN)C(=O)O ,1.41,21.65,1,0,3,0,1,63.32,10.52,0.84,0,0,0,0,0,1,2,1,0,4,1,0,0,0,0,0,1,3,0,1,0,2,16,0.0019137993910184202
C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O ,4.35,18.65,11,0,6,0,5,70.0,16.9,6.08,0,0,1,0,1,3,1,0,2,3,2,1,1,1,0,5,0,0,0,1,2,1,25,0.002989210325706768
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O ,6.08,24.71,13,0,26,0,6,362.93,66.63,-2.42,0,0,5,1,2,2,0,0,1,7,2,4,8,0,2,0,2,4,2,0,0,2,44,0.0007049866400753442
CC1C2=C(C=CC(=C2Cl)F)C(=O)N(CC3=C(C(=NN3CCO)C)C4=CN=C(C(=N4)O1)N)C ,4.18,21.87,9,0,11,2,4,119.39,23.59,2.74,0,0,2,1,1,2,1,0,0,2,0,0,2,2,3,1,1,1,0,0,0,1,20,0.001678769767659537
CC(C)(CC(=O)NCCN1C=CC2=C1C(=NC=N2)NC3=CC(=C(C=C3)OC4=CC=CC(=C4)C(F)(F)F)Cl)O ,4.87,22.43,11,0,12,4,4,101.3,20.62,5.92,0,0,1,1,0,1,1,1,0,3,0,2,5,1,2,2,0,2,2,0,0,2,26,0.00572367432146941
C[C@H](NC1=NC=C(Cl)C(NC2=NNC(C)=C2)=N1)C1=NC=C(F)C=N1 ,3.37,22.95,8,0,10,2,3,104.3,16.28,3.01,0,0,1,0,1,1,0,0,1,0,0,0,6,0,1,0,0,0,0,0,1,3,15,0.005720688299921904
CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N ,4.18,19.46,8,0,9,3,4,77.99,4.25,5.04,0,0,1,0,0,2,0,0,1,0,0,0,7,1,3,0,0,0,0,0,0,3,18,0.0021638849005769555
CC(C)(C)C1=NN(C(NC(=O)NCC2=CC=CC=C2SC2=CN3C(C=C2)=NN=C3C2=CC=CC=C2SCCO)=C1)C1=CC=C(O)C(Cl)=C1 ,6.12,18.82,16,0,13,1,6,129.6,16.23,7.8,0,0,2,2,0,4,0,0,4,1,0,3,8,1,3,2,0,0,1,0,0,5,36,0.0030353310359123456
COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1 ,4.11,20.87,8,0,9,2,4,68.74,11.04,4.28,0,0,2,0,0,2,1,0,0,0,0,0,9,4,4,0,0,0,3,0,0,2,27,0.004009291096490377
COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1 ,4.01,19.76,8,0,9,2,4,59.51,11.0,5.0,0,0,4,0,0,0,0,0,1,0,0,0,8,3,0,0,0,0,0,0,2,5,23,0.0009729735604973633
OC(=O)C1=CC=C(NC2=NC=C3CN=C(C4=C(C=CC(Cl)=C4)C3=N2)C2=C(F)C=CC=C2F)C=C1 ,4.49,20.82,14,0,9,3,5,87.47,24.52,5.87,0,0,5,3,0,0,0,0,0,0,0,0,9,1,0,0,0,0,0,0,0,4,22,0.0010364900237503454
NC(=O)NC1=C(SC(=C1)C1=CC=CC(F)=C1)C(=O)N[C@H]1CCCNC1 ,3.21,21.74,7,0,8,1,3,96.25,24.91,2.53,0,0,0,0,0,2,1,0,2,0,0,0,3,0,0,0,0,0,0,0,2,1,11,0.008102323819216037
CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1 ,4.25,19.88,9,0,11,1,4,106.51,30.98,3.31,0,0,3,0,0,0,0,0,1,0,0,1,5,1,4,0,0,0,3,0,0,2,20,0.0029947985876783313
CN1CC[C@@H]([C@H](O)C1)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=CC=C1Cl ,4.22,20.62,8,0,7,1,4,94.14,14.76,3.3,0,0,3,0,0,4,1,0,0,0,0,1,3,1,0,3,0,0,0,0,0,3,19,0.008203451542436234
COC(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2=CC=C(C=C2)N(C)C(=O)CN2CCN(C)CC2)C2=CC=CC=C2)=C1 ,5.26,20.32,13,0,9,0,5,94.22,44.28,3.62,0,0,0,0,0,0,2,0,5,0,0,0,5,1,0,0,0,0,0,0,0,8,21,0.001059758081224671
CC1=CN(C=N1)C1=CC(NC(=O)C2=CC=C(C)C(NC3=NC=CC(=N3)C3=CN=CC=C3)=C2)=CC(=C1)C(F)(F)F ,4.92,22.51,15,0,11,3,5,97.62,30.06,6.36,0,0,2,0,0,3,0,0,2,0,0,2,6,3,5,1,0,0,2,0,1,7,34,0.00460641616214554
CC[C@H](CO)NC1=NC(NCC2=CC=CC=C2)=C2N=CN(C(C)C)C2=N1 ,3.64,21.19,7,0,7,0,3,87.89,13.75,3.2,0,0,3,0,0,1,0,0,0,0,0,3,4,0,0,4,0,0,0,0,0,3,18,0.002944070739732613
CC1(C)CNC2=CC(NC(=O)C3=C(NCC4=CC=NC=C4)N=CC=C3)=CC=C12 ,3.73,19.8,10,0,6,0,4,78.94,21.2,4.04,0,0,1,0,0,4,2,0,2,0,0,2,6,1,0,1,0,0,0,0,0,8,27,0.003422727846833241
NC1=NC=CC(=N1)C1=C(N=CN1C1CCNCC1)C1=CC=C(F)C=C1 ,3.23,21.56,8,0,7,1,4,81.65,12.99,2.65,0,0,2,0,0,3,0,3,0,0,0,2,1,2,1,0,0,0,0,0,0,3,17,0.0028284075127329384
CCOC1=C(C(=O)NC2=CC=C(OC3=C(Cl)C(N)=NC=C3)C(F)=C2)C(=O)N(C=C1)C1=CC=C(F)C=C1 ,4.66,21.88,13,0,11,3,4,108.47,30.06,5.19,0,0,3,0,0,2,0,0,1,0,0,2,4,4,5,5,0,0,0,0,0,5,31,0.004049035048151777
FC1=CC(F)=C(SC2=NN3C=NC(=O)C(=C3C=C2)C2=C(Cl)C=CC=C2Cl)C=C1 ,3.66,19.21,11,0,9,4,4,47.26,16.49,5.49,0,0,2,0,0,2,0,0,0,1,0,1,7,3,2,0,0,0,2,0,0,4,24,0.0039016262334530144
CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1 ,4.94,19.79,13,0,8,0,5,86.28,30.86,4.59,0,0,2,0,0,2,0,0,2,0,0,3,3,2,5,0,0,0,3,0,1,4,27,0.02246464307958249
OCC(=O)N1CCC(CC1)C1=NNC(=C1C1=CC=NC=N1)C1=CC=C(Cl)C=C1 ,3.81,19.91,9,0,8,1,4,95.0,21.91,2.89,0,0,2,0,0,0,0,0,0,0,0,1,5,2,1,0,0,0,2,0,0,5,18,0.01638623858884865
CNC(=O)C1=CC=C(C)C(=C1)N1C(C)=CC(OCC2=C(F)C=C(F)C=C2)=C(Br)C1=O ,3.92,20.59,10,0,9,3,3,60.33,25.03,4.43,0,0,2,0,0,1,0,0,0,1,0,2,6,1,2,0,0,0,4,0,0,5,24,0.023197514686484656
C[C@@H]1CN([C@H](CN1C(=O)C2=C(C=C3C(=C2)C(=CN3C)C(=O)C(=O)N(C)C)Cl)C)CC4=CC=C(C=C4)F ,5.25,20.75,10,0,9,2,4,65.86,44.12,3.98,0,0,3,0,0,2,0,0,0,1,0,2,5,1,1,0,0,0,3,0,2,3,23,0.0319863582584933
CN1CCN(CC1)C1=NC(C2=C(C(=O)NC2=O)C2=CNC3=C2C=CC=C3)=C2C=CC=CC2=N1 ,4.35,20.43,12,0,8,0,6,94.22,43.39,2.43,0,0,1,0,0,4,0,0,1,0,0,0,1,1,3,2,0,0,0,0,0,4,17,0.06386531961819863
OC(=O)C1=CC=CC(O)=C1C(=O)C1=C(O)C=C(C=C1O)C(=O)O[C@@H]1CCCNC[C@@H]1NC(=O)C1=CC=C(O)C=C1 ,5.45,23.11,13,0,12,0,4,202.72,50.3,2.15,0,0,2,0,0,3,0,0,2,1,0,1,3,0,2,0,0,1,0,0,0,4,19,0.04913626652129677
C[C@@H]1CCN(C[C@@H]1N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N ,3.44,22.34,5,1,7,0,3,88.91,27.71,1.54,0,0,2,0,0,2,2,0,1,0,0,0,3,0,0,0,0,0,0,0,0,2,12,0.0282194787917278
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=CC(Cl)=C(Cl)C=C12 ,3.72,22.36,4,0,8,2,3,87.74,4.16,0.95,0,0,2,0,0,1,0,1,0,0,0,3,4,0,0,2,0,0,0,0,0,2,15,0.02772005754503626
CNC(=O)C1=CC(OC2=CC=C(NC(=O)NC3=CC(=NN3C3=CC4=CC=CN=C4C=C3)C(C)(C)C)C(F)=C2)=CC=N1 ,5.29,21.44,15,0,11,1,5,123.06,33.12,6.05,0,0,2,0,0,3,0,0,4,0,0,2,7,2,3,2,0,0,1,0,0,4,30,0.009259575033940856
CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1 ,4.05,23.19,11,0,11,4,3,92.35,27.7,5.55,0,0,4,0,0,3,0,0,3,0,0,4,8,1,4,2,0,0,0,0,0,4,33,0.03535889673218591
C1COC[C@H]1N2C3=NC(=NC=C3N=C2NC4=C(C=C(C=C4F)F)F)NC5CCC(CC5)O ,4.13,24.68,7,0,11,3,5,97.12,13.4,3.66,0,0,1,0,0,0,0,1,0,0,0,4,5,3,7,0,0,0,0,0,0,5,26,0.041246131136327885
COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl ,5.01,19.12,8,1,10,2,4,82.88,9.28,5.19,0,0,4,0,0,0,0,0,0,0,0,2,6,4,3,5,0,0,2,0,0,2,28,0.10989124011310929
C1=CC(=C(C=C1I)F)NC2=C(C=CC(=C2F)F)C(=O)NOC[C@@H](CO)O ,3.29,25.42,7,0,10,4,2,90.82,16.81,2.47,0,0,0,0,0,2,0,0,0,0,0,6,7,3,5,1,0,0,0,0,0,3,27,0.04771855334929757
FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1 ,3.52,21.82,6,0,5,1,4,39.72,0.0,3.33,0,0,4,0,0,2,0,0,0,0,0,1,5,1,3,0,0,0,0,0,0,5,21,0.03888570150172898
NC1=NC=NC2=C1C(=NN2C1CCCC1)C1=CC2=C(NC=C2)N=C1 ,3.16,20.98,8,0,7,0,5,98.3,16.23,3.07,0,0,0,0,0,0,0,0,1,0,0,0,3,0,1,0,0,1,1,0,0,2,9,0.016811115463237804
CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1 ,4.05,23.19,11,0,11,4,3,92.35,27.7,5.55,0,0,2,0,0,2,4,0,3,0,0,5,9,1,0,0,0,0,0,0,0,7,33,0.07586580421708104