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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C#CC1=CSC2=C1CCN2 | C#Cc1csc2c1CCN2 | false | CCC1CCC2CCCC12 | c1cc2c(s1)NCC2 | 149.218 | 44.4477 | 1.6974 | 2 | 1 | 17 | 12.03 |
CNS(=O)(=O)C(OC)C=C | C=CC(OC)S(=O)(=O)NC | false | CCC(CC)C(C)(C)CC | 165.214 | 38.9735 | -0.3059 | 3 | 1 | 21 | 55.4 | |
CN1CC2C(CO)N2C1=S | CN1CC2C(CO)N2C1=S | true | CCC1C2CC(C)C(C)C12 | S=C1NCC2CN12 | 158.226 | 41.7288 | -0.7382 | 2 | 1 | 20 | 26.48 |
CN1CC(C1)C1=CN=NS1 | CN1CC(c2cnns2)C1 | false | CC1CC(C2CCCC2)C1 | c1nnsc1C1CNC1 | 155.226 | 40.147 | 0.5671 | 4 | 0 | 19 | 29.02 |
CC1NC1C1=C(O)SN=C1 | CC1NC1c1cnsc1O | false | CC1CCCC1C1CC1C | c1nscc1C1CN1 | 156.21 | 39.1175 | 0.8815 | 4 | 2 | 18 | 55.06 |
CCC1=C(CO)C(Cl)=CS1 | CCc1scc(Cl)c1CO | false | CCC1CCC(C)C1CC | c1ccsc1 | 176.668 | 44.6298 | 2.4562 | 2 | 1 | 19 | 20.23 |
OC1=C2OC=CCC2=NS1 | Oc1snc2c1OC=CC2 | false | CC1CCC2CCCCC12 | C1=COc2csnc2C1 | 155.178 | 37.2508 | 1.2973 | 4 | 1 | 15 | 42.35 |
ClC1=C(C=C)N(C=C)C=C1 | C=Cc1c(Cl)ccn1C=C | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 153.612 | 45.92 | 2.885 | 1 | 0 | 18 | 4.93 |
NCC(=C)C1=C(O)SN=N1 | C=C(CN)c1nnsc1O | false | CCC(C)C1CCCC1C | c1csnn1 | 157.198 | 39.6622 | 0.2156 | 5 | 2 | 17 | 72.03 |
O=COC=CC1=CC=NS1 | O=COC=Cc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.178 | 38.297 | 1.2868 | 4 | 0 | 15 | 39.19 |
CC(O)C1(C)CS(=O)(=O)O1 | CC(O)C1(C)CS(=O)(=O)O1 | true | CC(C)C1(C)CC(C)(C)C1 | O=S1(=O)CCO1 | 166.198 | 34.9576 | -0.5141 | 4 | 1 | 20 | 63.6 |
O=CC=CN=C1NC=CS1 | O=CC=CN=c1[nH]ccs1 | false | CCCCCC1CCCC1 | N=c1[nH]ccs1 | 154.194 | 39.4367 | 0.6895 | 3 | 1 | 16 | 45.22 |
CC(C)(O)C1=CC=C(N)S1 | CC(C)(O)c1ccc(N)s1 | false | CC1CCC(C(C)(C)C)C1 | c1ccsc1 | 157.238 | 43.9762 | 1.5577 | 3 | 2 | 21 | 46.25 |
CCOC1=CCNS1(=O)=O | CCOC1=CCNS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CCN1 | 163.198 | 36.6315 | -0.2027 | 3 | 1 | 19 | 55.4 |
CON1C=CC(Cl)=C1C#C | C#Cc1c(Cl)ccn1OC | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 155.584 | 39.881 | 1.1812 | 2 | 0 | 16 | 14.16 |
COC1CNS(=O)(=O)C1N | COC1CNS(=O)(=O)C1N | true | CCC1CCC(C)(C)C1C | O=S1(=O)CCCN1 | 166.202 | 35.6949 | -1.7808 | 4 | 2 | 20 | 81.42 |
S=C1NNCCC2CC2N1 | S=C1NNCCC2CC2N1 | true | CC1CCCCC2CC2C1 | S=C1NNCCC2CC2N1 | 157.242 | 43.3841 | -0.2527 | 2 | 3 | 21 | 36.09 |
C=CC1C2CCS(=O)(=O)C12 | C=CC1C2CCS(=O)(=O)C12 | true | CCC1C2CCC(C)(C)C12 | O=S1(=O)CCC2CC21 | 158.222 | 39.3688 | 0.6055 | 2 | 0 | 20 | 34.14 |
CC(C)(O)CC1=NN=CS1 | CC(C)(O)Cc1nncs1 | false | CC(C)(C)CC1CCCC1 | c1nncs1 | 158.226 | 39.9108 | 0.8515 | 4 | 1 | 20 | 46.01 |
OCC1=C(C=C)C(Cl)=CS1 | C=Cc1c(Cl)csc1CO | false | CCC1CCC(C)C1CC | c1ccsc1 | 174.652 | 45.3428 | 2.5368 | 2 | 1 | 17 | 20.23 |
O=CC1=NSC(=C1)C1CN1 | O=Cc1cc(C2CN2)sn1 | false | CCC1CCC(C2CC2)C1 | c1cc(C2CN2)sn1 | 154.194 | 38.2452 | 0.5999 | 4 | 1 | 16 | 51.9 |
ON1CCCCNNC1=S | ON1CCCCNNC1=S | true | CC1CCCCCCC1C | S=C1NCCCCNN1 | 161.23 | 41.4629 | -0.1495 | 3 | 3 | 21 | 47.53 |
CC1(C)CN=C(N)S1(=O)=O | CC1(C)CN=C(N)S1(=O)=O | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)C=NCC1 | 162.214 | 39.4882 | -0.4919 | 4 | 1 | 20 | 72.52 |
CC1=CS(=O)(=O)C(O)CC1 | CC1=CS(=O)(=O)C(O)CC1 | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)C=CCCC1 | 162.21 | 37.9176 | 0.4172 | 3 | 1 | 20 | 54.37 |
NC(=S)N1CCC(CO)=C1 | NC(=S)N1C=C(CO)CC1 | false | CCC1CCC(C(C)C)C1 | C1=CNCC1 | 158.226 | 43.2772 | -0.1881 | 2 | 2 | 20 | 49.49 |
N=C1SNC(CN2CC2)=C1 | N=c1cc(CN2CC2)[nH]s1 | false | CC1CCC(CC2CC2)C1 | N=c1cc(CN2CC2)[nH]s1 | 155.226 | 39.8014 | 0.37127 | 3 | 2 | 19 | 42.65 |
CCN1C(=C)CONC1=S | C=C1CONC(=S)N1CC | false | CCC1C(C)CCCC1C | C=C1CONC(=S)N1 | 158.226 | 43.2057 | 0.6417 | 2 | 1 | 20 | 24.5 |
O=S1(=O)CN2CC1C2C#N | N#CC1C2CN1CS2(=O)=O | false | CCC1C2CC1C(C)(C)C2 | O=S1(=O)CN2CC1C2 | 158.182 | 33.6818 | -1.05132 | 4 | 0 | 16 | 61.17 |
C=CC1=CC(=C)S(=O)(=O)N1 | C=CC1=CC(=C)S(=O)(=O)N1 | true | CCC1CC(C)C(C)(C)C1 | C=C1C=CNS1(=O)=O | 157.194 | 39.4755 | 0.503 | 2 | 1 | 17 | 46.17 |
ON=CC(=C)C1=CN=NS1 | C=C(C=NO)c1cnns1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 155.182 | 39.2215 | 1.0113 | 5 | 1 | 15 | 58.37 |
CN=C1NC=C(S1)C#CC | CC#Cc1c[nH]c(=NC)s1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 152.222 | 42.7087 | 0.9781 | 2 | 1 | 18 | 28.15 |
CN1C=C(Cl)C(=C1)C(N)=N | Cn1cc(Cl)c(C(=N)N)c1 | false | CC1CC(C)C(C(C)C)C1 | c1cc[nH]c1 | 157.604 | 41.4391 | 0.96257 | 2 | 2 | 18 | 54.8 |
CNCC1=C(CN)SC=C1 | CNCc1ccsc1CN | false | CCCC1CCCC1CC | c1ccsc1 | 156.254 | 44.9741 | 0.9262 | 3 | 2 | 22 | 38.05 |
CCC1=NSC(C=O)=C1N | CCc1nsc(C=O)c1N | false | CCC1CCC(CC)C1C | c1cnsc1 | 156.21 | 41.2919 | 1.1002 | 4 | 1 | 18 | 55.98 |
NC1=CC2=C(S1)C1CC2C1 | Nc1cc2c(s1)C1CC2C1 | false | CC1CC2C3CC(C3)C2C1 | c1cc2c(s1)C1CC2C1 | 151.234 | 43.4474 | 2.3049 | 2 | 1 | 19 | 26.02 |
C1CCC2=NSC=C2OC1 | c1snc2c1OCCCC2 | false | C1CCC2CCCC2CC1 | c1snc2c1OCCCC2 | 155.222 | 40.547 | 1.8582 | 3 | 0 | 19 | 22.12 |
CN=CN=C1SC=CN1C | CN=CN=c1sccn1C | false | CCCCC1CCCC1C | N=c1[nH]ccs1 | 155.226 | 43.269 | 0.6454 | 3 | 0 | 19 | 29.65 |
CN=C1N(SC=C1O)N=C | C=Nn1scc(O)c1=NC | false | CCC1CCC(C)C1CC | N=c1ccs[nH]1 | 157.198 | 40.4078 | 0.2494 | 5 | 1 | 17 | 49.88 |
OS(=O)(=O)C1=CC=COC1 | O=S(=O)(O)C1=CC=COC1 | false | CC(C)(C)C1CCCCC1 | C1=CCOC=C1 | 162.166 | 34.7236 | 0.302 | 3 | 1 | 16 | 63.6 |
CC1=C2C=CCN2C(=O)S1 | Cc1sc(=O)n2c1C=CC2 | false | CC1CC(C)C2CCCC12 | O=c1scc2n1CC=C2 | 153.206 | 42.35 | 1.24502 | 3 | 0 | 17 | 22 |
ClC1=C2CON=CN2N=C1 | Clc1cnn2c1CON=C2 | false | CC1CCC2CCCCC12 | C1=NOCc2ccnn21 | 157.56 | 35.916 | 0.8581 | 4 | 0 | 14 | 39.41 |
CN(C=O)C1=CSN=C1N | CN(C=O)c1csnc1N | false | CCC(C)C1CCCC1C | c1cnsc1 | 157.198 | 40.9934 | 0.3179 | 4 | 1 | 17 | 59.22 |
C=C1C=COCCS1(=O)=O | C=C1C=COCCS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1C=COCCS1(=O)=O | 160.194 | 38.0188 | 0.4588 | 3 | 0 | 18 | 43.37 |
CCC1=NC(CC=O)=CS1 | CCc1nc(CC=O)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 155.222 | 41.26 | 1.4469 | 3 | 0 | 19 | 29.96 |
CC1C2CC2S(=O)(=O)C1=O | CC1C(=O)S(=O)(=O)C2CC12 | false | CC1C2CC2C(C)(C)C1C | O=C1CC2CC2S1(=O)=O | 160.194 | 34.9858 | -0.034 | 3 | 0 | 18 | 51.21 |
COC=C(C)C1=NC=CS1 | COC=C(C)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 155.222 | 42.774 | 2.1503 | 3 | 0 | 19 | 22.12 |
OC1C=CCC2=C1SC=C2 | OC1C=CCc2ccsc21 | false | CC1CCCC2CCCC12 | C1=CCc2sccc2C1 | 152.218 | 42.1228 | 1.8938 | 2 | 1 | 18 | 20.23 |
CC(CCN)C1=NSN=C1 | CC(CCN)c1cnsn1 | false | CCCC(C)C1CCCC1 | c1cnsn1 | 157.242 | 41.9954 | 0.9904 | 4 | 1 | 21 | 51.8 |
CC=COC1=NSC(O)=C1 | CC=COc1cc(O)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 157.194 | 39.2208 | 1.7611 | 4 | 1 | 17 | 42.35 |
N=C1CS(=O)(=O)C2CN2N1 | N=C1CS(=O)(=O)C2CN2N1 | true | CC1CC2CC2C(C)(C)C1 | N=C1CS(=O)(=O)C2CN2N1 | 161.186 | 35.1432 | -1.46163 | 4 | 2 | 17 | 73.03 |
CCON1N=C(C)SC1=N | CCOn1nc(C)sc1=N | false | CCCC1CC(C)CC1C | N=c1[nH]ncs1 | 159.214 | 37.8167 | 0.18099 | 5 | 1 | 19 | 50.9 |
CN=C1SC(=CN1C)C#C | C#Cc1cn(C)c(=NC)s1 | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 152.222 | 42.712 | 0.5984 | 3 | 0 | 18 | 17.29 |
NN1C=CC2=C1SC=C2Cl | Nn1ccc2c(Cl)csc21 | false | CC1CCC2C(C)CCC12 | c1cc2ccsc2[nH]1 | 172.64 | 44.9754 | 2.07 | 3 | 1 | 15 | 30.95 |
CC1=NSC2=C1C1OC1C2 | Cc1nsc2c1C1OC1C2 | false | CC1CCC2CC3CC3C12 | c1nsc2c1C1OC1C2 | 153.206 | 38.169 | 1.44752 | 3 | 0 | 17 | 25.42 |
CC1C2N1CC(=O)S2(=O)=O | CC1C2N1CC(=O)S2(=O)=O | true | CC1C2CC(C)C(C)(C)C12 | O=C1CN2CC2S1(=O)=O | 161.182 | 33.8828 | -1.0284 | 4 | 0 | 17 | 54.22 |
CC1=CSC2=C1NC(=O)C2 | Cc1csc2c1NC(=O)C2 | false | CC1CC2CCC(C)C2C1 | O=C1Cc2sccc2N1 | 153.206 | 41.3897 | 1.55112 | 2 | 1 | 17 | 29.1 |
OC1CC2=C(C=CS2)C=C1 | OC1C=Cc2ccsc2C1 | false | CC1CCC2CCCC2C1 | C1=Cc2ccsc2CC1 | 152.218 | 43.0638 | 1.6783 | 2 | 1 | 18 | 20.23 |
CCC1=C(O)C=C(S1)C#C | C#Cc1cc(O)c(CC)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 152.218 | 43.2968 | 1.9974 | 2 | 1 | 18 | 20.23 |
CCN1CC(N)S(=O)(=O)N1 | CCN1CC(N)S(=O)(=O)N1 | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCNN1 | 165.218 | 37.2779 | -1.5589 | 4 | 2 | 21 | 75.43 |
COCS(=O)(=O)CN=CN | COCS(=O)(=O)CN=CN | true | CCCCC(C)(C)CCC | 166.202 | 38.3422 | -1.0504 | 4 | 1 | 20 | 81.75 | |
CN(C)C1=NSC(C)=C1N | Cc1snc(N(C)C)c1N | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 157.242 | 45.5904 | 1.09972 | 4 | 1 | 21 | 42.15 |
OCC1CC(=N)NS1(=O)=O | N=C1CC(CO)S(=O)(=O)N1 | false | CCC1CC(C)CC1(C)C | N=C1CCS(=O)(=O)N1 | 164.186 | 35.273 | -1.35233 | 4 | 3 | 18 | 90.25 |
CS(=O)(=O)C(O)(C=C)C#N | C=CC(O)(C#N)S(C)(=O)=O | false | CCC(C)(CC)C(C)(C)C | 161.182 | 35.6036 | -0.57082 | 4 | 1 | 17 | 78.16 | |
NNC(=S)N1CC=CC1=C | C=C1C=CCN1C(=S)NN | false | CCC(C)C1CCCC1C | C=C1C=CCN1 | 155.226 | 44.9071 | 0.1201 | 2 | 2 | 19 | 41.29 |
NC1CC1C1=COC=C1Cl | NC1CC1c1cocc1Cl | false | CC1CCCC1C1CC1C | c1cc(C2CC2)co1 | 157.6 | 39.0514 | 1.7476 | 2 | 1 | 18 | 39.16 |
NC(=S)NC(=N)CCC#N | N#CCCC(=N)NC(N)=S | false | CCCCC(C)CC(C)C | 156.214 | 42.4948 | 0.10065 | 3 | 3 | 18 | 85.69 | |
COC(=C)CC1=CSC=N1 | C=C(Cc1cscn1)OC | false | CCC(C)CC1CCCC1 | c1cscn1 | 155.222 | 41.967 | 1.8457 | 3 | 0 | 19 | 22.12 |
CC1=CC(C(N)=O)=C(C)S1 | Cc1cc(C(N)=O)c(C)s1 | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 155.222 | 42.3109 | 1.46384 | 2 | 1 | 19 | 43.09 |
CC1=C(C)C(Cl)=C(S1)C=C | C=Cc1sc(C)c(C)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 172.68 | 48.894 | 3.66134 | 1 | 0 | 19 | 0 |
OC1C(O)C1C1=CN=CS1 | OC1C(O)C1c1cncs1 | false | CC1C(C)C1C1CCCC1 | c1ncc(C2CC2)s1 | 157.194 | 36.8686 | -0.0379 | 4 | 2 | 17 | 53.35 |
CC1CCNC(=S)NC1=C | C=C1NC(=S)NCCC1C | false | CC1CCCC(C)C(C)C1 | C=C1CCCNC(=S)N1 | 156.254 | 46.6574 | 1.004 | 1 | 2 | 22 | 24.06 |
CC1=CSC2=C1NC(N)=C2 | Cc1csc2cc(N)[nH]c12 | false | CC1CC2CCC(C)C2C1 | c1cc2sccc2[nH]1 | 152.222 | 45.3251 | 2.12002 | 2 | 2 | 18 | 41.81 |
CN(NC1=CN=CS1)C=O | CN(C=O)Nc1cncs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 157.198 | 39.5637 | 0.5582 | 4 | 1 | 17 | 45.23 |
NC1CN(CS(N)(=O)=O)C1 | NC1CN(CS(N)(=O)=O)C1 | true | CC1CC(CC(C)(C)C)C1 | C1CNC1 | 165.218 | 37.5226 | -2.1247 | 4 | 2 | 21 | 89.42 |
NC1COS(=O)(=O)C2CC12 | NC1COS(=O)(=O)C2CC12 | true | CC1CCC(C)(C)C2CC12 | O=S1(=O)OCCC2CC21 | 163.198 | 34.7422 | -0.9378 | 4 | 1 | 19 | 69.39 |
NN(CCO)S(=O)(=O)C#C | C#CS(=O)(=O)N(N)CCO | false | CCCC(C)C(C)(C)CC | 164.186 | 35.732 | -1.9251 | 4 | 2 | 18 | 83.63 | |
CCNC1C2NC(=S)NC12 | CCNC1C2NC(=S)NC12 | true | CCCC1C2CC(C)CC12 | S=C1NC2CC2N1 | 157.242 | 43.9101 | -0.807 | 2 | 3 | 21 | 36.09 |
CC1=C(SC(N)=C1)C=NN | Cc1cc(N)sc1C=NN | false | CCCC1CC(C)CC1C | c1ccsc1 | 155.226 | 45.2498 | 0.93132 | 4 | 2 | 19 | 64.4 |
CCC(CO)S(=O)(=O)NN | CCC(CO)S(=O)(=O)NN | true | CCC(CC)C(C)(C)CC | 168.218 | 37.4077 | -1.4496 | 4 | 3 | 22 | 92.42 | |
CCC1CCNC(=S)NN1 | CCC1CCNC(=S)NN1 | true | CCC1CCCC(C)CC1 | S=C1NCCCNN1 | 159.258 | 45.5681 | 0.1374 | 2 | 3 | 23 | 36.09 |
CCCS(=O)(=O)C1CNC1 | CCCS(=O)(=O)C1CNC1 | true | CCCC(C)(C)C1CCC1 | C1CNC1 | 163.242 | 40.7355 | -0.217 | 3 | 1 | 23 | 46.17 |
CC1C2NC(C1C)S2(=O)=O | CC1C(C)C2NC1S2(=O)=O | false | CC1C(C)C2CC1C2(C)C | O=S1(=O)C2CCC1N2 | 161.226 | 37.9595 | -0.0576 | 3 | 1 | 21 | 46.17 |
CCC1C2COC1S2(=O)=O | CCC1C2COC1S2(=O)=O | true | CCC1C2CCC1C2(C)C | O=S1(=O)C2COC1C2 | 162.21 | 36.2288 | 0.1659 | 3 | 0 | 20 | 43.37 |
CC=C(C)S(=O)(=O)C1CC1 | CC=C(C)S(=O)(=O)C1CC1 | true | CCC(C)C(C)(C)C1CC1 | C1CC1 | 160.238 | 41.3728 | 1.4873 | 2 | 0 | 22 | 34.14 |
COCC1=C(C)C=C(C)S1 | COCc1sc(C)cc1C | false | CCCC1CC(C)CC1C | c1ccsc1 | 156.25 | 44.506 | 2.51134 | 2 | 0 | 22 | 9.23 |
CC1=NC=CC(C#N)=C1Cl | Cc1nccc(C#N)c1Cl | false | CCC1CCCC(C)C1C | c1ccncc1 | 152.584 | 38.699 | 1.9151 | 2 | 0 | 15 | 36.68 |
CCC1=C(N)SN(C)C1=N | CCc1c(N)sn(C)c1=N | false | CCC1C(C)CC(C)C1C | N=c1ccs[nH]1 | 157.242 | 42.9351 | 0.71067 | 4 | 2 | 21 | 54.8 |
OC1=C(OCC#C)C=CS1 | C#CCOc1ccsc1O | false | CCCCC1CCCC1C | c1ccsc1 | 154.19 | 40.3118 | 1.4657 | 3 | 1 | 16 | 29.46 |
CC1=CC(N)C2=C1SN=C2 | CC1=CC(N)c2cnsc21 | false | CC1CC(C)C2CCCC12 | C1=Cc2sncc2C1 | 152.222 | 42.6934 | 1.5598 | 3 | 1 | 18 | 38.91 |
CCC=CN1C=CSC1=O | CCC=Cn1ccsc1=O | false | CCCCC1CCCC1C | O=c1[nH]ccs1 | 155.222 | 44.2 | 1.7905 | 3 | 0 | 19 | 22 |
CC(=C)C1CS(=O)(=O)N1N | C=C(C)C1CS(=O)(=O)N1N | false | CC(C)C1CC(C)(C)C1C | O=S1(=O)CCN1 | 162.214 | 38.4152 | -0.5498 | 3 | 1 | 20 | 63.4 |
NN=CN1CC=CS1(=O)=O | NN=CN1CC=CS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CCN1 | 161.186 | 37.4452 | -0.9525 | 4 | 1 | 17 | 75.76 |
CCC(C)S(=O)(=O)C(C)C | CCC(C)S(=O)(=O)C(C)C | true | CCC(C)C(C)(C)C(C)C | 164.27 | 43.8088 | 1.6081 | 2 | 0 | 26 | 34.14 | |
CN=C1C=C(Cl)C=CN=N1 | CN=c1cc(Cl)ccnn1 | false | CCC1CCCCC(C)C1 | N=c1ccccnn1 | 155.588 | 38.529 | 0.6605 | 3 | 0 | 16 | 38.14 |
CCCC1=NC(N)=C(O)S1 | CCCc1nc(N)c(O)s1 | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 158.226 | 42.1862 | 1.3834 | 4 | 2 | 20 | 59.14 |
C=CC1CNC(=S)N1C=O | C=CC1CNC(=S)N1C=O | true | CCC1CCC(C)C1CC | S=C1NCCN1 | 156.21 | 42.4887 | -0.1125 | 2 | 1 | 18 | 32.34 |
NC1CNS(=O)(=O)C(=C)C1 | C=C1CC(N)CNS1(=O)=O | false | CC1CCC(C)(C)C(C)C1 | C=C1CCCNS1(=O)=O | 162.214 | 38.6549 | -0.8495 | 3 | 2 | 20 | 72.19 |
CON=C(C)CS(C)(=O)=O | CON=C(C)CS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 165.214 | 39.8288 | 0.0533 | 4 | 0 | 21 | 55.73 | |
NC1=CC(C#C)=C(S1)C#N | C#Cc1cc(N)sc1C#N | false | CCC1CC(C)CC1CC | c1ccsc1 | 148.19 | 41.3814 | 1.18328 | 3 | 1 | 14 | 49.81 |
CN(C)N1SC=C(C)C1=N | Cc1csn(N(C)C)c1=N | false | CC(C)C1CCC(C)C1C | N=c1ccs[nH]1 | 157.242 | 42.9657 | 0.53509 | 4 | 1 | 21 | 32.02 |
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