smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=C1NC2=C(OCCC2)S1 | O=c1[nH]c2c(s1)OCCC2 | false | CC1CC2CCCCC2C1 | O=c1[nH]c2c(s1)OCCC2 | 157.194 | 38.7557 | 0.7614 | 3 | 1 | 17 | 42.09 |
CC1=C(NCC#N)C=CS1 | Cc1sccc1NCC#N | false | CCCCC1CCCC1C | c1ccsc1 | 152.222 | 43.1587 | 1.992 | 3 | 1 | 18 | 35.82 |
CC1CN(N=C)S(=O)(=O)C1 | C=NN1CC(C)CS1(=O)=O | false | CCC1CC(C)CC1(C)C | O=S1(=O)CCCN1 | 162.214 | 39.2058 | -0.1165 | 3 | 0 | 20 | 49.74 |
COCC=CC1=NC=CS1 | COCC=Cc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 155.222 | 43.024 | 1.8027 | 3 | 0 | 19 | 22.12 |
CC1=C(Cl)C=C(O)C(=O)N1 | Cc1[nH]c(=O)c(O)cc1Cl | false | CC1CC(C)C(C)CC1C | O=c1cccc[nH]1 | 159.572 | 38.4745 | 1.04232 | 2 | 2 | 16 | 53.09 |
NC(=O)C1CC1NC(N)=S | NC(=O)C1CC1NC(N)=S | true | CC(C)CC1CC1C(C)C | C1CC1 | 159.214 | 41.0105 | -1.3066 | 2 | 3 | 19 | 81.14 |
NCC1=C2CONC2=NS1 | NCc1snc2c1CON2 | false | CCC1CCC2CCCC12 | c1snc2c1CON2 | 157.198 | 38.4171 | 0.4589 | 5 | 2 | 17 | 60.17 |
NC(=S)NC1=NC2CC1C2 | NC(=S)NC1=NC2CC1C2 | true | CC(C)CC1CC2CC1C2 | C1=NC2CC1C2 | 155.226 | 43.8681 | 0.0103 | 2 | 2 | 19 | 50.41 |
CNC(=N)C1=CSC=C1O | CNC(=N)c1cscc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 156.21 | 41.8722 | 0.99847 | 3 | 3 | 18 | 56.11 |
CNCC1=C(Cl)C=C(C)N1 | CNCc1[nH]c(C)cc1Cl | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 158.632 | 43.3034 | 1.69592 | 1 | 2 | 21 | 27.82 |
OC1(CCS(=O)(=O)C1)C#C | C#CC1(O)CCS(=O)(=O)C1 | false | CCC1(C)CCC(C)(C)C1 | O=S1(=O)CCCC1 | 160.194 | 37.0536 | -0.8308 | 3 | 1 | 18 | 54.37 |
CC1=CC(CC=O)=C(O)S1 | Cc1cc(CC=O)c(O)s1 | false | CCCC1CC(C)CC1C | c1ccsc1 | 156.206 | 40.4888 | 1.50352 | 3 | 1 | 18 | 37.3 |
OS(=O)(=O)C(=O)C(=C)C=C | C=CC(=C)C(=O)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 162.166 | 35.8926 | 0.143 | 3 | 1 | 16 | 71.44 | |
O=S1(=O)CN2CC2C=CN1 | O=S1(=O)CN2CC2C=CN1 | true | CC1(C)CCCC2CC2C1 | O=S1(=O)CN2CC2C=CN1 | 160.198 | 36.5565 | -0.9252 | 3 | 1 | 18 | 49.18 |
C=C1OCCC2=C1N=CS2 | C=C1OCCc2scnc21 | false | CC1CCCC2CCCC12 | C=C1OCCc2scnc21 | 153.206 | 40.804 | 1.6865 | 3 | 0 | 17 | 22.12 |
C1CC1C=CC1=CC=CS1 | C(=CC1CC1)c1cccs1 | false | C1CCC(CCC2CC2)C1 | C(=CC1CC1)c1cccs1 | 150.246 | 46.077 | 3.1713 | 1 | 0 | 20 | 0 |
CC=CCNC(=S)NN=C | C=NNC(=S)NCC=CC | false | CCCCCC(C)CCC | 157.242 | 48.0994 | 0.6422 | 2 | 2 | 21 | 36.42 | |
OCCCCC1=CSN=N1 | OCCCCc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 158.226 | 39.9328 | 0.8531 | 4 | 1 | 20 | 46.01 |
S1C=C(C=N1)N1C=CC=N1 | c1cnn(-c2cnsc2)c1 | false | C1CCC(C2CCCC2)C1 | c1cnn(-c2cnsc2)c1 | 151.194 | 39.236 | 1.3288 | 4 | 0 | 15 | 30.71 |
CCC(C)CC1=CSN=C1 | CCC(C)Cc1cnsc1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 155.266 | 45.273 | 2.7317 | 2 | 0 | 23 | 12.89 |
N=C1NCCS(=O)(=O)CN1 | N=C1NCCS(=O)(=O)CN1 | true | CC1CCCC(C)(C)CC1 | N=C1NCCS(=O)(=O)CN1 | 163.202 | 37.5189 | -1.51373 | 3 | 3 | 19 | 82.05 |
COS(=O)(=O)C(O)CC=C | C=CCC(O)S(=O)(=O)OC | false | CCCC(C)C(C)(C)CC | 166.198 | 36.7496 | -0.1429 | 4 | 1 | 20 | 63.6 | |
CC(N)C1CC2=CSN=C12 | CC(N)C1Cc2csnc21 | false | CC(C)C1CC2CCCC21 | c1snc2c1CC2 | 154.238 | 42.2084 | 1.13 | 3 | 1 | 20 | 38.91 |
CC1=C(C=CNO)C=NS1 | Cc1sncc1C=CNO | false | CCCCC1CCCC1C | c1cnsc1 | 156.21 | 40.8072 | 1.40102 | 4 | 2 | 18 | 45.15 |
CC(CN)N1C=CC(Cl)=C1 | CC(CN)n1ccc(Cl)c1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 158.632 | 43.2074 | 1.6612 | 2 | 1 | 21 | 30.95 |
NC1=C2SC=C(O)N2C=C1 | Nc1ccn2c(O)csc12 | false | CC1CCC2C(C)CCC12 | c1cc2sccn2c1 | 154.194 | 41.3512 | 1.2886 | 4 | 2 | 16 | 50.66 |
O=S1(=O)CN(C1)N=CC#N | N#CC=NN1CS(=O)(=O)C1 | false | CCCCC1CC(C)(C)C1 | O=S1(=O)CNC1 | 159.17 | 34.5978 | -0.85882 | 5 | 0 | 15 | 73.53 |
CCC1=NC=CN1C(N)=S | CCc1nccn1C(N)=S | false | CCC1CCCC1C(C)C | c1c[nH]cn1 | 155.226 | 43.7884 | 0.5372 | 3 | 1 | 19 | 43.84 |
C1C=CCN2C=NSC2=N1 | C1=CCN2C=NSC2=NC1 | false | C1CCC2CCCC2CC1 | C1=CCN2C=NSC2=NC1 | 153.21 | 44.231 | 0.9043 | 4 | 0 | 17 | 27.96 |
C=NOC1=NC=CS1(=O)=O | C=NOC1=NC=CS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CN=C1 | 160.154 | 36.1288 | -0.1258 | 5 | 0 | 14 | 68.09 |
CON=C(C)C1=CSN=N1 | CON=C(C)c1csnn1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 157.198 | 39.129 | 0.9085 | 5 | 0 | 17 | 47.37 |
CN1C=CS(=O)(=O)C1(C)C | CN1C=CS(=O)(=O)C1(C)C | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)C=CNC1 | 161.226 | 39.9018 | 0.5539 | 3 | 0 | 21 | 37.38 |
OC1CNS(=O)(=O)C(=C)C1 | C=C1CC(O)CNS1(=O)=O | false | CC1CCC(C)(C)C(C)C1 | C=C1CCCNS1(=O)=O | 163.198 | 36.6863 | -0.8159 | 3 | 2 | 19 | 66.4 |
CC1CC(=O)C2=C1SN=C2 | CC1CC(=O)c2cnsc21 | false | CC1CC(C)C2CCCC12 | O=C1CCc2sncc21 | 153.206 | 39.4765 | 1.833 | 3 | 0 | 17 | 29.96 |
OC1C2CC3=CSN=C3C12 | OC1C2Cc3csnc3C12 | false | CC1C2CC3CCCC3C12 | c1snc2c1CC1CC21 | 153.206 | 38.0558 | 0.7735 | 3 | 1 | 17 | 33.12 |
OC1CC1S(=O)(=O)N1CC1 | O=S(=O)(C1CC1O)N1CC1 | false | CC1CC1C(C)(C)C1CC1 | O=S(=O)(C1CC1)N1CC1 | 163.198 | 34.9046 | -1.235 | 3 | 1 | 19 | 57.38 |
CC(C)CN(C)S(N)(=O)=O | CC(C)CN(C)S(N)(=O)=O | true | CC(C)CC(C)C(C)(C)C | 166.246 | 40.5752 | -0.2223 | 2 | 1 | 24 | 63.4 | |
C#CC#CCC1=CC=CS1 | C#CC#CCc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 146.214 | 44.632 | 1.9272 | 1 | 0 | 16 | 0 |
COCC(=O)S(=O)(=O)C=C | C=CS(=O)(=O)C(=O)COC | false | CCCC(C)C(C)(C)CC | 164.182 | 35.9998 | -0.2823 | 4 | 0 | 18 | 60.44 | |
N=C1NCS(=O)(=O)NC=C1 | N=C1C=CNS(=O)(=O)CN1 | false | CC1CCCC(C)(C)CC1 | N=C1C=CNS(=O)(=O)CN1 | 161.186 | 36.9249 | -1.04253 | 3 | 3 | 17 | 82.05 |
CC=CC1=NC(CN)=NS1 | CC=Cc1nc(CN)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 155.226 | 42.5084 | 1.0299 | 4 | 1 | 19 | 51.8 |
NC1=C2SNC(=O)N2C=C1 | Nc1ccn2c(=O)[nH]sc12 | false | CC1CCC2C(C)CCC12 | O=c1[nH]sc2cccn12 | 155.182 | 40.3071 | 0.2713 | 4 | 2 | 15 | 63.29 |
CNC1=C(CC#C)SN=C1 | C#CCc1sncc1NC | false | CCCC1CCCC1CC | c1cnsc1 | 152.222 | 44.1977 | 1.3605 | 3 | 1 | 18 | 24.92 |
CCN=C(C)NS(N)(=O)=O | CCN=C(C)NS(N)(=O)=O | true | CCCC(C)CC(C)(C)C | 165.218 | 39.8929 | -0.7822 | 3 | 2 | 21 | 84.55 | |
C1C=CON2N=CSC2=N1 | C1=CON2N=CSC2=NC1 | false | C1CCC2CCCC2CC1 | C1=CON2N=CSC2=NC1 | 155.182 | 40.449 | 0.7934 | 5 | 0 | 15 | 37.19 |
CCCC1=NC=C(CN)S1 | CCCc1ncc(CN)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 156.254 | 44.0004 | 1.5543 | 3 | 1 | 22 | 38.91 |
NC1=C(NC=C1Cl)C1CC1 | Nc1c(Cl)c[nH]c1C1CC1 | false | CC1CCC(C2CC2)C1C | c1c[nH]c(C2CC2)c1 | 156.616 | 42.1901 | 2.1277 | 1 | 2 | 19 | 41.81 |
CC(=C)S(=O)(=O)C(O)C=C | C=CC(O)S(=O)(=O)C(=C)C | false | CCC(C)C(C)(C)C(C)C | 162.21 | 39.9376 | 0.4392 | 3 | 1 | 20 | 54.37 | |
CN=C1N(C)SC=C1CO | CN=c1c(CO)csn1C | false | CCC1CCC(C)C1CC | N=c1ccs[nH]1 | 158.226 | 40.6998 | 0.1094 | 4 | 1 | 20 | 37.52 |
CC1C(O)CS(=O)(=O)N1N | CC1C(O)CS(=O)(=O)N1N | true | CC1CC(C)(C)C(C)C1C | O=S1(=O)CCCN1 | 166.202 | 35.282 | -1.7451 | 4 | 2 | 20 | 83.63 |
N=CNN1CC=CS1(=O)=O | N=CNN1CC=CS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CCN1 | 161.186 | 36.6852 | -0.74283 | 3 | 2 | 17 | 73.26 |
CCC1C=CNC(=S)N1N | CCC1C=CNC(=S)N1N | true | CCC1CCCC(C)C1C | S=C1NC=CCN1 | 157.242 | 44.9791 | 0.3425 | 2 | 2 | 21 | 41.29 |
CC=C(C)C1=CC=C(N)S1 | CC=C(C)c1ccc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 153.25 | 48.0564 | 2.7535 | 2 | 1 | 21 | 26.02 |
CS(=O)(=O)C(=C)C(=C)CO | C=C(CO)C(=C)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 162.21 | 40.2096 | 0.0932 | 3 | 1 | 20 | 54.37 | |
C=CC1NC1C1=CN=NS1 | C=CC1NC1c1cnns1 | false | CCC1CC1C1CCCC1 | c1nnsc1C1CN1 | 153.21 | 39.7707 | 0.737 | 4 | 1 | 17 | 47.72 |
OCCC=CC1=CC=NS1 | OCCC=Cc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.222 | 42.8508 | 1.5387 | 3 | 1 | 19 | 33.12 |
CCCC1=NC(NC)=CS1 | CCCc1nc(NC)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 156.254 | 45.6557 | 2.1373 | 3 | 1 | 22 | 24.92 |
CC1=CCC2=CSC(=N)N12 | CC1=CCc2csc(=N)n21 | false | CC1CCC2CCC(C)C12 | N=c1scc2n1C=CC2 | 152.222 | 41.8147 | 1.44597 | 3 | 1 | 18 | 28.78 |
OC1C=COC=CS1(=O)=O | O=S1(=O)C=COC=CC1O | false | CC1CCCCCC1(C)C | O=S1(=O)C=COC=CC1 | 162.166 | 34.2916 | -0.2653 | 4 | 1 | 16 | 63.6 |
O=S1(=O)N=C2COCC2=N1 | O=S1(=O)N=C2COCC2=N1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)N=C2COCC2=N1 | 160.154 | 34.6088 | -0.843 | 3 | 0 | 14 | 68.09 |
NC(=N)CC1=CC(Cl)=CO1 | N=C(N)Cc1cc(Cl)co1 | false | CC(C)CC1CCC(C)C1 | c1ccoc1 | 158.588 | 39.3361 | 1.41147 | 2 | 2 | 17 | 63.01 |
CCC1=C(SC=C1)[N+]([O-])=O | CCc1ccsc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1ccsc1 | 157.194 | 40.3514 | 2.2187 | 3 | 0 | 17 | 43.14 |
CCCC1CC2=NSN=C12 | CCCC1Cc2nsnc21 | false | CCCC1CC2CCCC12 | C1Cc2nsnc21 | 154.238 | 41.262 | 1.9779 | 3 | 0 | 20 | 25.78 |
NN1CCC2(CC2)S1(=O)=O | NN1CCC2(CC2)S1(=O)=O | true | CC1CCC2(CC2)C1(C)C | O=S1(=O)NCCC12CC2 | 162.214 | 36.3952 | -0.5718 | 3 | 1 | 20 | 63.4 |
OC1=C(SC=N1)C#CC=C | C=CC#Cc1scnc1O | false | CCCCC1CCCC1C | c1cscn1 | 151.19 | 40.8538 | 1.3862 | 3 | 1 | 15 | 33.12 |
NC(=S)NC=CC1CCC1 | NC(=S)NC=CC1CCC1 | true | CC(C)CCCC1CCC1 | C1CCC1 | 156.254 | 46.4021 | 1.1334 | 1 | 2 | 22 | 38.05 |
CC1CC1C1=NSC(=O)S1 | CC1CC1c1nsc(=O)s1 | false | CC1CCC(C2CC2C)C1 | O=c1snc(C2CC2)s1 | 173.262 | 42.783 | 1.6882 | 4 | 0 | 17 | 29.96 |
COC12CC1OS(=O)(=O)C2 | COC12CC1OS(=O)(=O)C2 | true | CCC12CC1CC(C)(C)C2 | O=S1(=O)CC2CC2O1 | 164.182 | 33.0168 | -0.4961 | 4 | 0 | 18 | 52.6 |
CNC1=CSN(C)C1=NO | CNc1csn(C)c1=NO | false | CCC1CCC(C)C1CC | N=c1ccs[nH]1 | 159.214 | 40.1862 | 0.4182 | 5 | 2 | 19 | 49.55 |
ON1C(=O)CC2=C1C=CS2 | O=C1Cc2sccc2N1O | false | CC1CC2CCCC2C1C | O=C1Cc2sccc2N1 | 155.178 | 37.2955 | 1.0264 | 3 | 1 | 15 | 40.54 |
CC1(CC1)C(N)S(O)(=O)=O | CC1(C(N)S(=O)(=O)O)CC1 | false | CC(C(C)(C)C)C1(C)CC1 | C1CC1 | 165.214 | 36.865 | -0.0409 | 3 | 2 | 21 | 80.39 |
C=NNC1=C(SC=C1)C=N | C=NNc1ccsc1C=N | false | CCCC1CCCC1CC | c1ccsc1 | 153.21 | 45.3764 | 1.77327 | 4 | 2 | 17 | 48.24 |
NN=C1OS(=O)(=O)CC1=C | C=C1CS(=O)(=O)OC1=NN | false | CCC1CC(C)(C)CC1C | C=C1CS(=O)(=O)OC1=N | 162.17 | 35.6342 | -0.8252 | 5 | 1 | 16 | 81.75 |
NCC1=NC(O)=C(CN)S1 | NCc1nc(O)c(CN)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 159.214 | 39.5616 | -0.2339 | 5 | 3 | 19 | 85.16 |
CC(CO)C1=CC(=N)SN1 | CC(CO)c1cc(=N)s[nH]1 | false | CCC(C)C1CCC(C)C1 | N=c1cc[nH]s1 | 158.226 | 40.0252 | 0.65147 | 3 | 3 | 20 | 59.87 |
C#CC(C#C)C1=CSC=C1 | C#CC(C#C)c1ccsc1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 146.214 | 44.726 | 2.0981 | 1 | 0 | 16 | 0 |
O=C1CC2COC1S2(=O)=O | O=C1CC2COC1S2(=O)=O | true | CC1CC2CCC1C2(C)C | O=C1CC2COC1S2(=O)=O | 162.166 | 32.0718 | -0.9011 | 4 | 0 | 16 | 60.44 |
C=C1CNCC2=C1SN=N2 | C=C1CNCc2nnsc21 | false | CC1CCCC2CCCC12 | C=C1CNCc2nnsc21 | 153.21 | 40.6497 | 0.6545 | 4 | 1 | 17 | 37.81 |
CNC(=S)N(C)C1CC1O | CNC(=S)N(C)C1CC1O | true | CCC(C)C(C)C1CC1C | C1CC1 | 160.242 | 43.8325 | -0.4443 | 2 | 2 | 22 | 35.5 |
CCC1=CS(=O)(=O)CC1O | CCC1=CS(=O)(=O)CC1O | true | CCC1CC(C)(C)CC1C | O=S1(=O)C=CCC1 | 162.21 | 38.1676 | 0.0696 | 3 | 1 | 20 | 54.37 |
NN=C1SC=CN1CC=C | C=CCn1ccsc1=NN | false | CCCC1CCCC1CC | N=c1[nH]ccs1 | 155.226 | 42.2564 | 0.51 | 4 | 1 | 19 | 43.31 |
NCC1=CSC(=N1)C1CN1 | NCc1csc(C2CN2)n1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CN2)n1 | 155.226 | 40.7491 | 0.2461 | 4 | 2 | 19 | 60.85 |
O=S1(=O)CC2=NC=NC2=N1 | O=S1(=O)CC2=NC=NC2=N1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2=NC=NC2=N1 | 157.154 | 37.1488 | -0.7888 | 4 | 0 | 13 | 71.22 |
CCC1=C(SN=C1)C=NO | CCc1cnsc1C=NO | false | CCCC1CCCC1CC | c1cnsc1 | 156.21 | 40.8725 | 1.5136 | 4 | 1 | 18 | 45.48 |
OC12C=COC1CS2(=O)=O | O=S1(=O)CC2OC=CC21O | false | CC1(C)CC2CCCC21C | O=S1(=O)CC2OC=CC21 | 162.166 | 32.7496 | -0.9841 | 4 | 1 | 16 | 63.6 |
OC1C(=C)OC2=C1N=CS2 | C=C1Oc2scnc2C1O | false | CC1CC2CCCC2C1C | C=C1Cc2ncsc2O1 | 155.178 | 36.8418 | 1.0826 | 4 | 1 | 15 | 42.35 |
CCON=C1C=NSN1C | CCON=c1cnsn1C | false | CCCCC1CCCC1C | N=c1cns[nH]1 | 159.214 | 38.274 | 0.3338 | 5 | 0 | 19 | 39.41 |
C=CCOC1=CSC(=N)N1 | C=CCOc1csc(=N)[nH]1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 156.21 | 40.2164 | 1.12047 | 3 | 2 | 18 | 48.87 |
N=CNC1=CCOS1(=O)=O | N=CNC1=CCOS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CCO1 | 162.17 | 34.8742 | -0.61553 | 4 | 2 | 16 | 79.25 |
CC1C(N)C1OS(N)(=O)=O | CC1C(N)C1OS(N)(=O)=O | true | CC1C(C)C1CC(C)(C)C | C1CC1 | 166.202 | 35.1196 | -1.4479 | 4 | 2 | 20 | 95.41 |
OS(=O)(=O)CN1C=CC=C1 | O=S(=O)(O)Cn1cccc1 | false | CC(C)(C)CC1CCCC1 | c1cc[nH]c1 | 161.182 | 35.9806 | 0.3334 | 3 | 1 | 17 | 59.3 |
CC1=C(Cl)C=C(CCO)N1 | Cc1[nH]c(CCO)cc1Cl | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 159.616 | 41.3295 | 1.51132 | 1 | 2 | 20 | 36.02 |
CC1OC1C=NNC(N)=S | CC1OC1C=NNC(N)=S | true | CC(C)CCCC1CC1C | C1CO1 | 159.214 | 42.7481 | -0.4073 | 3 | 2 | 19 | 62.94 |
OC1=CC=C(Cl)C(C=C)=N1 | C=Cc1nc(O)ccc1Cl | false | CCC1CC(C)CCC1C | c1ccncc1 | 155.584 | 41.0028 | 2.0836 | 2 | 1 | 16 | 33.12 |
NC1C2CNC(=S)N2C1=O | NC1C(=O)N2C(=S)NCC12 | false | CC1CCC2C(C)C(C)C12 | O=C1CC2CNC(=S)N12 | 157.198 | 39.2101 | -1.5874 | 3 | 2 | 17 | 58.36 |
CC1CNS(=O)(=O)NOC1 | CC1CNS(=O)(=O)NOC1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)NCCCON1 | 166.202 | 35.1742 | -1.0083 | 3 | 2 | 20 | 67.43 |
N=CN1SC(=CC1=N)C#C | C#Cc1cc(=N)n(C=N)s1 | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 151.194 | 40.2804 | 0.46554 | 4 | 2 | 15 | 52.63 |
CS(=O)(=O)CC(C=O)=CN | CS(=O)(=O)CC(C=O)=CN | true | CCC(CC)CC(C)(C)C | 163.198 | 38.0452 | -0.9275 | 4 | 1 | 19 | 77.23 | |
CC1OC=CCNS1(=O)=O | CC1OC=CCNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)COC=CCN1 | 163.198 | 36.6095 | -0.2043 | 3 | 1 | 19 | 55.4 |
OC1CC11OCCS1(=O)=O | O=S1(=O)CCOC12CC2O | false | CC1CC12CCCC2(C)C | O=S1(=O)CCOC12CC2 | 164.182 | 33.0936 | -1.1077 | 4 | 1 | 18 | 63.6 |
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