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=C(CC#C)S(=O)(=O)C#N | C#CCC(=O)S(=O)(=O)C#N | false | CCCC(C)C(C)(C)CC | 157.15 | 32.9898 | -0.56782 | 4 | 0 | 13 | 75 | |
CN(C)N1N=CC(Cl)=C1C | Cc1c(Cl)cnn1N(C)C | false | CC(C)C1CCC(C)C1C | c1cn[nH]c1 | 159.62 | 42.039 | 1.04252 | 3 | 0 | 20 | 21.06 |
NC1=NSN=C1OCC#C | C#CCOc1nsnc1N | false | CCCCC1CCCC1C | c1cnsn1 | 155.182 | 38.6494 | 0.1323 | 5 | 1 | 15 | 61.03 |
OC1=CSC=C1C1CCO1 | Oc1cscc1C1CCO1 | false | CC1CCCC1C1CCC1 | c1cc(C2CCO2)cs1 | 156.206 | 39.2938 | 1.9151 | 3 | 1 | 18 | 29.46 |
CC1CN(C)S(=O)(=O)N1C | CC1CN(C)S(=O)(=O)N1C | true | CC1CC(C)C(C)(C)C1C | O=S1(=O)NCCN1 | 164.23 | 38.7748 | -0.5031 | 2 | 0 | 22 | 40.62 |
CCS(=O)(=O)C(=O)C(C)=O | CCS(=O)(=O)C(=O)C(C)=O | true | CCC(C)(C)C(C)C(C)C | 164.182 | 35.1488 | -0.4633 | 4 | 0 | 18 | 68.28 | |
CCNC1=COC(O)=C1Cl | CCNc1coc(O)c1Cl | false | CCCC1CCC(C)C1C | c1ccoc1 | 161.588 | 39.5465 | 2.0704 | 3 | 2 | 18 | 45.4 |
NC1C(=C)C2CN2S1(=O)=O | C=C1C2CN2S(=O)(=O)C1N | false | CC1C2CC2C(C)(C)C1C | C=C1CS(=O)(=O)N2CC12 | 160.198 | 36.5292 | -1.145 | 3 | 1 | 18 | 63.17 |
CN1SC=CC1=NCC#C | C#CCN=c1ccsn1C | false | CCCCC1CCCC1C | N=c1ccs[nH]1 | 152.222 | 42.553 | 0.6205 | 3 | 0 | 18 | 17.29 |
NC(=N)CS(=O)(=O)CC#C | C#CCS(=O)(=O)CC(=N)N | false | CCCC(C)(C)CC(C)C | 160.198 | 39.4009 | -1.02963 | 3 | 2 | 18 | 84.01 | |
CC(=C)C1=C(C)N=C(N)S1 | C=C(C)c1sc(N)nc1C | false | CC1CC(C)C(C(C)C)C1 | c1cscn1 | 154.238 | 45.9714 | 2.06682 | 3 | 1 | 20 | 38.91 |
CC1=CNC(=C)NS1(=O)=O | C=C1NC=C(C)S(=O)(=O)N1 | false | CC1CCC(C)C(C)(C)C1 | C=C1NC=CS(=O)(=O)N1 | 160.198 | 38.0882 | -0.1585 | 3 | 2 | 18 | 58.2 |
O=CC1=CSC2=NC=NN12 | O=Cc1csc2ncnn12 | false | CCC1CCC2CCCC12 | c1nc2sccn2n1 | 153.166 | 36.2515 | 0.6033 | 5 | 0 | 13 | 47.26 |
CC=C1COC2=C1N=NS2 | CC=C1COc2snnc21 | false | CCC1CCC2CCCC12 | C=C1COc2snnc21 | 154.194 | 39.055 | 1.3338 | 4 | 0 | 16 | 35.01 |
O=CCCN=C1NC=CS1 | O=CCCN=c1[nH]ccs1 | false | CCCCCC1CCCC1 | N=c1[nH]ccs1 | 156.21 | 39.7807 | 0.5659 | 3 | 1 | 18 | 45.22 |
CC1C(O)CNC(=S)N1N | CC1C(O)CNC(=S)N1N | true | CC1CCC(C)C(C)C1C | S=C1NCCCN1 | 161.23 | 42.0959 | -1.2004 | 3 | 3 | 21 | 61.52 |
OC1=CC(Cl)=C2OC=CN12 | Oc1cc(Cl)c2occn12 | false | CC1CC(C)C2CCCC12 | c1cc2occn2c1 | 157.556 | 36.3378 | 1.8913 | 3 | 1 | 14 | 37.78 |
CC(C#N)C1=C(Cl)C=CS1 | CC(C#N)c1sccc1Cl | false | CCC(C)C1CCCC1C | c1ccsc1 | 171.652 | 43.357 | 3.02858 | 2 | 0 | 16 | 23.79 |
C=C1C=CCC2=C1N=NS2 | C=C1C=CCc2snnc21 | false | CC1CCCC2CCCC12 | C=C1C=CCc2snnc21 | 150.206 | 41.787 | 1.6636 | 3 | 0 | 16 | 25.78 |
CC(C)(C=C)C1=CN=CS1 | C=CC(C)(C)c1cncs1 | false | CCC(C)(C)C1CCCC1 | c1cscn1 | 153.25 | 45.337 | 2.6067 | 2 | 0 | 21 | 12.89 |
CN1SC(=O)N(C=C)C1=N | C=Cn1c(=O)sn(C)c1=N | false | CCC1C(C)CC(C)C1C | N=c1[nH]sc(=O)[nH]1 | 157.198 | 39.7917 | -0.17173 | 5 | 1 | 17 | 50.78 |
ClC1=CC2=CC=CN2N=C1 | Clc1cnn2cccc2c1 | false | CC1CCC2CCCC2C1 | c1cnn2cccc2c1 | 152.584 | 40.202 | 1.9877 | 2 | 0 | 15 | 17.3 |
CN(C(N)=S)C1=CC=CS1 | CN(C(N)=S)c1cccs1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 172.278 | 49.5074 | 1.4279 | 2 | 1 | 18 | 29.26 |
CC1=CC(Cl)=C(NO)N=N1 | Cc1cc(Cl)c(NO)nn1 | false | CCC1CCC(C)CC1C | c1ccnnc1 | 159.576 | 37.1882 | 1.23952 | 4 | 2 | 16 | 58.04 |
ClC1=CSC=C1OC1CC1 | Clc1cscc1OC1CC1 | false | CC1CCCC1CC1CC1 | c1cc(OC2CC2)cs1 | 174.652 | 42.979 | 2.9427 | 2 | 0 | 17 | 9.23 |
CC1NC(=S)NC1(C)CN | CC1NC(=S)NC1(C)CN | true | CCC1(C)CC(C)CC1C | S=C1NCCN1 | 159.258 | 45.7908 | -0.43 | 2 | 3 | 23 | 50.08 |
CC=C(C)S(=O)(=O)CCO | CC=C(C)S(=O)(=O)CCO | true | CCCC(C)(C)C(C)CC | 164.226 | 40.3036 | 0.3172 | 3 | 1 | 22 | 54.37 | |
CCN1C(=N)SN=C1C=O | CCn1c(C=O)nsc1=N | false | CCC1CCC(C)C1CC | N=c1[nH]cns1 | 157.198 | 37.0202 | 0.25647 | 5 | 1 | 17 | 58.74 |
CC1=C(O)N(C=N1)C(N)=S | Cc1ncn(C(N)=S)c1O | false | CC(C)C1CCC(C)C1C | c1c[nH]cn1 | 157.198 | 40.8122 | -0.01118 | 4 | 2 | 17 | 64.07 |
CNN(C1CC1C)C(N)=S | CNN(C(N)=S)C1CC1C | false | CCC(C(C)C)C1CC1C | C1CC1 | 159.258 | 45.2531 | 0.0748 | 2 | 2 | 23 | 41.29 |
OCC12CC1S(=O)(=O)OC2 | O=S1(=O)OCC2(CO)CC21 | false | CCC12CCC(C)(C)C1C2 | O=S1(=O)OCC2CC21 | 164.182 | 32.7956 | -0.9026 | 4 | 1 | 18 | 63.6 |
CC(CC1=CSC=C1)C=C | C=CC(C)Cc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 152.262 | 47.384 | 3.1127 | 1 | 0 | 22 | 0 |
CC=CN=C(N)S(O)(=O)=O | CC=CN=C(N)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 164.186 | 37.985 | -0.2775 | 3 | 2 | 18 | 92.75 | |
CNC(=S)NCC1CC1N | CNC(=S)NCC1CC1N | true | CCC(C)CCC1CC1C | C1CC1 | 159.258 | 45.7428 | -0.5725 | 2 | 3 | 23 | 50.08 |
CN1CC2CC(C1)S2(=O)=O | CN1CC2CC(C1)S2(=O)=O | true | CC1CC2CC(C1)C2(C)C | O=S1(=O)C2CNCC1C2 | 161.226 | 38.6098 | -0.5125 | 3 | 0 | 21 | 37.38 |
CC(=N)N1CS(=O)(=O)N=C1 | CC(=N)N1C=NS(=O)(=O)C1 | false | CC(C)C1CCC(C)(C)C1 | O=S1(=O)CNC=N1 | 161.186 | 37.5185 | -0.38523 | 3 | 1 | 17 | 73.59 |
NCS(=O)(=O)N(C=C)N=C | C=CN(N=C)S(=O)(=O)CN | false | CCC(CC)C(C)(C)CC | 163.202 | 39.5592 | -0.7065 | 4 | 1 | 19 | 75.76 | |
CC1=C2C(=N)N=CC2=CS1 | Cc1scc2c1C(=N)N=C2 | false | CC1CCC2CCC(C)C12 | N=C1N=Cc2cscc21 | 150.206 | 43.4787 | 1.81439 | 2 | 1 | 16 | 36.21 |
CC(N)CN1N=CSC1=O | CC(N)Cn1ncsc1=O | false | CC(C)CC1CCCC1C | O=c1[nH]ncs1 | 159.214 | 40.0234 | -0.348 | 5 | 1 | 19 | 60.91 |
CC1=CCC(=C1)S(O)(=O)=O | CC1=CCC(S(=O)(=O)O)=C1 | false | CC1CCC(C(C)(C)C)C1 | C1=CCC=C1 | 160.194 | 38.0056 | 1.1081 | 2 | 1 | 18 | 54.37 |
CC(C)S(=O)(=O)OC=NN | CC(C)S(=O)(=O)OC=NN | true | CCCCC(C)(C)C(C)C | 166.202 | 37.8202 | -0.3568 | 5 | 1 | 20 | 81.75 | |
CON1N=C(SC1=N)C#C | C#Cc1nn(OC)c(=N)s1 | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ncs1 | 155.182 | 36.3977 | -0.53623 | 5 | 1 | 15 | 50.9 |
S=C1NC2CCC=CC2N1 | S=C1NC2C=CCCC2N1 | false | CC1CC2CCCCC2C1 | S=C1NC2C=CCCC2N1 | 154.238 | 44.8194 | 0.5513 | 1 | 2 | 20 | 24.06 |
COCS(=O)(=O)N1CC1C | COCS(=O)(=O)N1CC1C | true | CCCC(C)(C)C1CC1C | C1CN1 | 165.214 | 36.9638 | -0.3758 | 3 | 0 | 21 | 46.38 |
CC1CN=C(C1)NC(N)=S | CC1CN=C(NC(N)=S)C1 | false | CC(C)CC1CCC(C)C1 | C1=NCCC1 | 157.242 | 46.0041 | 0.2579 | 2 | 2 | 21 | 50.41 |
CC(C#N)C1=C(N)C=NS1 | CC(C#N)c1sncc1N | false | CCC(C)C1CCCC1C | c1cnsc1 | 153.21 | 40.5544 | 1.35238 | 4 | 1 | 17 | 62.7 |
NC1=CSC2=C1C=NNC2 | Nc1csc2c1C=NNC2 | false | CC1CCC2CCCCC12 | C1=NNCc2sccc21 | 153.21 | 43.1651 | 0.7674 | 4 | 2 | 17 | 50.41 |
CNC1=C(C)C(C=O)=CS1 | CNc1scc(C=O)c1C | false | CCC1CCC(CC)C1C | c1ccsc1 | 155.222 | 43.9902 | 1.91072 | 3 | 1 | 19 | 29.1 |
CS(=O)(=O)C(O)CC1CO1 | CS(=O)(=O)C(O)CC1CO1 | true | CC(CC1CC1)C(C)(C)C | C1CO1 | 166.198 | 35.2076 | -0.8617 | 4 | 1 | 20 | 66.9 |
CC1=C(SC=C1)C=CCN | Cc1ccsc1C=CCN | false | CCCCC1CCCC1C | c1ccsc1 | 153.25 | 47.1444 | 2.02842 | 2 | 1 | 21 | 26.02 |
NS(=O)(=O)N1C=CCC=C1 | NS(=O)(=O)N1C=CCC=C1 | true | CC(C)(C)C1CCCCC1 | C1=CNC=CC1 | 160.198 | 37.8432 | -0.077 | 2 | 1 | 18 | 63.4 |
NC(=N)CN1C=CC(Cl)=C1 | N=C(N)Cn1ccc(Cl)c1 | false | CC(C)CC1CCC(C)C1 | c1cc[nH]c1 | 157.604 | 41.3561 | 1.07747 | 2 | 2 | 18 | 54.8 |
NS(=O)(=O)C1COC1C=C | C=CC1OCC1S(N)(=O)=O | false | CCC1CCC1C(C)(C)C | C1COC1 | 163.198 | 36.8322 | -0.7717 | 3 | 1 | 19 | 69.39 |
CC1CC(O)S(=O)(=O)C1=C | C=C1C(C)CC(O)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | C=C1CCCS1(=O)=O | 162.21 | 37.8476 | 0.2731 | 3 | 1 | 20 | 54.37 |
C=CS(=O)(=O)CCCC#N | C=CS(=O)(=O)CCCC#N | true | CCCCCC(C)(C)CC | 159.21 | 38.8308 | 0.84848 | 3 | 0 | 19 | 57.93 | |
CNC(=S)N1CC(C)C1=O | CNC(=S)N1CC(C)C1=O | true | CCC(C)C1CC(C)C1C | O=C1CCN1 | 158.226 | 42.5347 | -0.031 | 2 | 1 | 20 | 32.34 |
CC1=CS(=O)(=O)N(N)C1=O | CC1=CS(=O)(=O)N(N)C1=O | true | CC1CC(C)(C)C(C)C1C | O=C1C=CS(=O)(=O)N1 | 162.17 | 33.7102 | -1.0641 | 4 | 1 | 16 | 80.47 |
CCC1=C(Cl)C(Cl)=C(C)N1 | CCc1[nH]c(C)c(Cl)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 178.062 | 44.9277 | 3.19232 | 0 | 1 | 19 | 15.79 |
S=C1NCCC2CN=CN12 | S=C1NCCC2CN=CN12 | true | CC1CCCC2CCCC12 | S=C1NCCC2CN=CN12 | 155.226 | 44.2037 | -0.0229 | 2 | 1 | 19 | 27.63 |
CC(=CN)S(=O)(=O)NN=C | C=NNS(=O)(=O)C(C)=CN | false | CCCC(C)(C)C(C)CC | 163.202 | 39.5489 | -0.6586 | 4 | 2 | 19 | 84.55 | |
CC(=C)N1NC=C(Cl)C1=O | C=C(C)n1[nH]cc(Cl)c1=O | false | CC(C)C1CCC(C)C1C | O=c1cc[nH][nH]1 | 158.588 | 41.0667 | 1.3204 | 2 | 1 | 17 | 37.79 |
CC1(C)N(N)C(=S)NC1=C | C=C1NC(=S)N(N)C1(C)C | false | CC1CC(C)C(C)(C)C1C | C=C1CNC(=S)N1 | 157.242 | 44.9791 | 0.3425 | 2 | 2 | 21 | 41.29 |
CC1=C(SC=C1Cl)C=CO | Cc1c(Cl)csc1C=CO | false | CCCC1CCC(C)C1C | c1ccsc1 | 174.652 | 45.7288 | 3.23862 | 2 | 1 | 17 | 20.23 |
CNC(=NC)S(=O)(=O)CO | CN=C(NC)S(=O)(=O)CO | false | CCC(CC)C(C)(C)CC | 166.202 | 38.4243 | -1.4438 | 4 | 2 | 20 | 78.76 | |
CC1NC(=S)NC1C1CC1 | CC1NC(=S)NC1C1CC1 | true | CC1CC(C)C(C2CC2)C1 | S=C1NCC(C2CC2)N1 | 156.254 | 44.8434 | 0.6312 | 1 | 2 | 22 | 24.06 |
NCC#CS(=O)(=O)OC=C | C=COS(=O)(=O)C#CCN | false | CCCCC(C)(C)CCC | 161.182 | 37.0322 | -0.6041 | 4 | 1 | 17 | 69.39 | |
CC1CC1NS(=O)(=O)C=C | C=CS(=O)(=O)NC1CC1C | false | CCC(C)(C)CC1CC1C | C1CC1 | 161.226 | 39.8215 | 0.4577 | 2 | 1 | 21 | 46.17 |
CC1=CC(Cl)=C(O)N1C=O | Cc1cc(Cl)c(O)n1C=O | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 159.572 | 37.9923 | 1.19382 | 3 | 1 | 16 | 42.23 |
CC(N1CC1)C1=NC=NS1 | CC(c1ncns1)N1CC1 | false | CC(C1CCCC1)C1CC1 | c1nsc(CN2CC2)n1 | 155.226 | 39.897 | 0.9147 | 4 | 0 | 19 | 28.79 |
CCOC1=C(Cl)C(C)=NN1 | CCOc1[nH]nc(C)c1Cl | false | CCCC1CCC(C)C1C | c1cn[nH]c1 | 160.604 | 39.5037 | 1.77022 | 2 | 1 | 19 | 37.91 |
C=CC(=O)CC1=CSN=N1 | C=CC(=O)Cc1csnn1 | false | CCC(C)CC1CCCC1 | c1csnn1 | 154.194 | 38.817 | 0.8357 | 4 | 0 | 16 | 42.85 |
CC1(C)CC=NNS1(=O)=O | CC1(C)CC=NNS1(=O)=O | true | CC1(C)CCCCC1(C)C | O=S1(=O)CCC=NN1 | 162.214 | 39.2435 | 0.0739 | 3 | 1 | 20 | 58.53 |
CC1CN1C1=CSC(O)=C1 | CC1CN1c1csc(O)c1 | false | CC1CCC(C2CC2C)C1 | c1cc(N2CC2)cs1 | 155.222 | 42.7918 | 1.6622 | 3 | 1 | 19 | 23.24 |
CS(=O)(=O)OC1=CC=CO1 | CS(=O)(=O)Oc1ccco1 | false | CC(C)(C)CC1CCCC1 | c1ccoc1 | 162.166 | 34.1798 | 0.618 | 4 | 0 | 16 | 56.51 |
C=CC1=NSC(NC=N)=C1 | C=Cc1cc(NC=N)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 153.21 | 44.6114 | 1.80507 | 3 | 2 | 17 | 48.77 |
COS(=O)(=O)N(C)CCN | COS(=O)(=O)N(C)CCN | true | CCCC(C)C(C)(C)CC | 168.218 | 37.6132 | -1.2319 | 4 | 1 | 22 | 72.63 | |
CC1=CC=C(NNC=O)S1 | Cc1ccc(NNC=O)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 156.21 | 41.8784 | 1.12942 | 3 | 2 | 18 | 41.13 |
CC(O)C1=CN(N)C(=N)S1 | CC(O)c1cn(N)c(=N)s1 | false | CC(C)C1CC(C)C(C)C1 | N=c1[nH]ccs1 | 159.214 | 38.9479 | -0.20383 | 5 | 3 | 19 | 75.03 |
ClC1=CNC(=O)C=C1C#N | N#Cc1cc(=O)[nH]cc1Cl | false | CCC1CC(C)CCC1C | O=c1cccc[nH]1 | 154.556 | 36.7877 | 0.89998 | 2 | 1 | 13 | 56.65 |
C=CCC1=C(C=O)C=CS1 | C=CCc1sccc1C=O | false | CCCC1CCCC1CC | c1ccsc1 | 152.218 | 43.6075 | 2.2891 | 2 | 0 | 18 | 17.07 |
COC(C)S(=O)(=O)N(C)N | COC(C)S(=O)(=O)N(C)N | true | CCC(C)C(C)(C)C(C)C | 168.218 | 37.3412 | -0.8859 | 4 | 1 | 22 | 72.63 | |
O=S1(=O)CCOC=CCN1 | O=S1(=O)CCOC=CCN1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CCOC=CCN1 | 163.198 | 36.8815 | -0.5503 | 3 | 1 | 19 | 55.4 |
O=S(=O)(C#C)C1C=NN=C1 | C#CS(=O)(=O)C1C=NN=C1 | false | CCC(C)(C)C1CCCC1 | C1=NN=CC1 | 156.166 | 38.5248 | -0.5693 | 4 | 0 | 14 | 58.86 |
C=CC1=CNC(=S)NNC1 | C=CC1=CNC(=S)NNC1 | true | CCC1CCCC(C)CC1 | S=C1NC=CCNN1 | 155.226 | 45.1521 | 0.0386 | 2 | 3 | 19 | 36.09 |
CC1=CC(N)C2=C1SC=C2 | CC1=CC(N)c2ccsc21 | false | CC1CC(C)C2CCCC12 | C1=Cc2sccc2C1 | 151.234 | 44.8984 | 2.1648 | 2 | 1 | 19 | 26.02 |
CCS(=O)(=O)C1=CN=NN1 | CCS(=O)(=O)c1cnn[nH]1 | false | CCC(C)(C)C1CCCC1 | c1c[nH]nn1 | 161.186 | 34.1095 | -0.4017 | 4 | 1 | 17 | 75.71 |
CNC1(C)CCS(=O)(=O)C1 | CNC1(C)CCS(=O)(=O)C1 | true | CCC1(C)CCC(C)(C)C1 | O=S1(=O)CCCC1 | 163.242 | 40.7355 | -0.217 | 3 | 1 | 23 | 46.17 |
COC(CO)C1=CC=NS1 | COC(CO)c1ccns1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 159.21 | 38.9498 | 0.8229 | 4 | 1 | 19 | 42.35 |
OC1=CN2C(=N)CN=C2S1 | N=C1CN=C2SC(O)=CN12 | false | CC1CC2CCC(C)C2C1 | N=C1CN=C2SC=CN12 | 155.182 | 40.1705 | 0.73897 | 4 | 2 | 15 | 59.68 |
CNN=CCS(=O)(=O)NC | CNN=CCS(=O)(=O)NC | true | CCCCCC(C)(C)CC | 165.218 | 40.3982 | -1.2592 | 4 | 2 | 21 | 70.56 | |
NC1=CC(=CS1)C#CC#N | N#CC#Cc1csc(N)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 148.19 | 41.2224 | 1.20538 | 3 | 1 | 14 | 49.81 |
CCC1(N)C(C)OS1(=O)=O | CCC1(N)C(C)OS1(=O)=O | true | CCC1(C)C(C)CC1(C)C | O=S1(=O)CCO1 | 165.214 | 36.6762 | -0.2001 | 4 | 1 | 21 | 69.39 |
C=NNS(=O)(=O)C(=O)C#C | C#CC(=O)S(=O)(=O)NN=C | false | CCCC(C)(C)C(C)CC | 160.154 | 35.4445 | -1.3188 | 4 | 1 | 14 | 75.6 | |
CC=C(C)C(N)S(O)(=O)=O | CC=C(C)C(N)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 165.214 | 38.955 | 0.1252 | 3 | 2 | 21 | 80.39 | |
NCCC1=C(Cl)C=C(O)N1 | NCCc1[nH]c(O)cc1Cl | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 160.604 | 40.2259 | 0.8749 | 2 | 3 | 19 | 62.04 |
CC=CN1C=C(C)SC1=N | CC=Cn1cc(C)sc1=N | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 154.238 | 43.9047 | 1.82809 | 3 | 1 | 20 | 28.78 |
OC(C=C)C1=CC(=N)SN1 | C=CC(O)c1cc(=N)s[nH]1 | false | CCC(C)C1CCC(C)C1 | N=c1cc[nH]s1 | 156.21 | 39.6812 | 0.77507 | 3 | 3 | 18 | 59.87 |
NN1C=CC=CCNC1=S | NN1C=CC=CCNC1=S | true | CC1CCCCCCC1C | S=C1NC=CC=CCN1 | 155.226 | 44.9071 | 0.1201 | 2 | 2 | 19 | 41.29 |
COC1=CN(N=C1)C(N)=S | COc1cnn(C(N)=S)c1 | false | CCC1CCC(C(C)C)C1 | c1cn[nH]c1 | 157.198 | 40.9624 | -0.0166 | 4 | 1 | 17 | 53.07 |
ON1CS(=O)(=O)N=C1C=C | C=CC1=NS(=O)(=O)CN1O | false | CCC1CC(C)(C)CC1C | O=S1(=O)CNC=N1 | 162.17 | 35.0443 | -0.437 | 4 | 1 | 16 | 69.97 |
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