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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1=C(SN=C1C=C)C=C | C=Cc1nsc(C=C)c1N | false | CCC1CCC(CC)C1C | c1cnsc1 | 152.222 | 46.7084 | 2.0113 | 3 | 1 | 18 | 38.91 |
CCC1=NSN=C1C=CC | CC=Cc1nsnc1CC | false | CCCC1CCCC1CC | c1cnsn1 | 154.238 | 43.995 | 2.1336 | 3 | 0 | 20 | 25.78 |
COC(=C)CNC(=S)NN | C=C(CNC(=S)NN)OC | false | CCC(C)CCC(C)CC | 161.23 | 44.0728 | -0.5157 | 3 | 3 | 21 | 59.31 | |
CC(=C)NS(=O)(=O)C=CN | C=C(C)NS(=O)(=O)C=CN | false | CCCC(C)(C)CC(C)C | 162.214 | 40.1969 | -0.1307 | 3 | 2 | 20 | 72.19 | |
COC1=NC=C(S1)C=NN | COc1ncc(C=NN)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.198 | 40.4474 | 0.4443 | 5 | 1 | 17 | 60.5 |
N=C1SNC=C1C(=O)C#C | C#CC(=O)c1c[nH]sc1=N | false | CCC(C)C1CCCC1C | N=c1cc[nH]s1 | 152.178 | 37.6879 | 0.37157 | 3 | 2 | 14 | 56.71 |
CC1=NC2=C(S1)C=NN2O | Cc1nc2c(cnn2O)s1 | false | CC1CC2CCC(C)C2C1 | c1nc2[nH]ncc2s1 | 155.182 | 37.3265 | 1.03852 | 5 | 1 | 15 | 50.94 |
CC1=CC2CCC1S2(=O)=O | CC1=CC2CCC1S2(=O)=O | true | CC1CC2CCC1C2(C)C | O=S1(=O)C2C=CC1CC2 | 158.222 | 39.4868 | 0.8921 | 2 | 0 | 20 | 34.14 |
CCN1C(CS1(=O)=O)C#N | CCN1C(C#N)CS1(=O)=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 160.198 | 35.5678 | -0.45612 | 3 | 0 | 18 | 61.17 |
CCC1=NSC(O)=C1C=C | C=Cc1c(CC)nsc1O | false | CCC1CCC(C)C1CC | c1cnsc1 | 155.222 | 43.2478 | 2.0541 | 3 | 1 | 19 | 33.12 |
NC(C=NO)C1=NSC=C1 | NC(C=NO)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 157.198 | 39.3209 | 0.6029 | 5 | 2 | 17 | 71.5 |
CC1CC1N1C=CSC1=O | CC1CC1n1ccsc1=O | false | CC1CCCC1C1CC1C | O=c1sccn1C1CC1 | 155.222 | 41.397 | 1.4907 | 3 | 0 | 19 | 22 |
CN1N=CC2=C1C(C)=NS2 | Cc1nsc2cnn(C)c12 | false | CC1CCC2CCC(C)C12 | c1nsc2cn[nH]c12 | 153.21 | 41.123 | 1.33822 | 4 | 0 | 17 | 30.71 |
CC1=NC=NC(C=C)=C1Cl | C=Cc1ncnc(C)c1Cl | false | CCC1CCCC(C)C1C | c1cncnc1 | 154.6 | 41.87 | 2.08142 | 2 | 0 | 17 | 25.78 |
C=CC1=C(N=NS1)C1CC1 | C=Cc1snnc1C1CC1 | false | CCC1CCCC1C1CC1 | c1snnc1C1CC1 | 152.222 | 41.975 | 2.0585 | 3 | 0 | 18 | 25.78 |
CS(=O)(=O)CNN=CCO | CS(=O)(=O)CNN=CCO | true | CCCCCCC(C)(C)C | 166.202 | 38.4243 | -1.4438 | 5 | 2 | 20 | 78.76 | |
CC(=NO)C1=CSC=C1O | CC(=NO)c1cscc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 157.194 | 39.9813 | 1.6519 | 4 | 2 | 17 | 52.82 |
CC(=C)C1=CSC(O)=C1Cl | C=C(C)c1csc(O)c1Cl | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 174.652 | 45.7018 | 3.1402 | 2 | 1 | 17 | 20.23 |
CCN(O)C(=S)NC(C)=C | C=C(C)NC(=S)N(O)CC | false | CCC(C)C(C)CC(C)C | 160.242 | 44.7142 | 1.1056 | 2 | 2 | 22 | 35.5 | |
CCN1CS(=O)(=O)OC1=N | CCN1CS(=O)(=O)OC1=N | true | CCC1CC(C)(C)CC1C | N=C1NCS(=O)(=O)O1 | 164.186 | 34.9785 | -0.43943 | 4 | 1 | 18 | 70.46 |
CC1(N)C(OS1(=O)=O)C=C | C=CC1OS(=O)(=O)C1(C)N | false | CCC1CC(C)(C)C1(C)C | O=S1(=O)CCO1 | 163.198 | 36.5822 | -0.4241 | 4 | 1 | 19 | 69.39 |
CN1C(=C)CC(O)S1(=O)=O | C=C1CC(O)S(=O)(=O)N1C | false | CC1CC(C)C(C)(C)C1C | C=C1CCS(=O)(=O)N1 | 163.198 | 36.4466 | -0.5162 | 3 | 1 | 19 | 57.61 |
NCC(C=C)=CS(O)(=O)=O | C=CC(=CS(=O)(=O)O)CN | false | CCC(CC)CC(C)(C)C | 163.198 | 38.883 | -0.0972 | 3 | 2 | 19 | 80.39 | |
CC(C)C(N)C1=NSC=N1 | CC(C)C(N)c1ncsn1 | false | CC(C)C(C)C1CCCC1 | c1ncsn1 | 157.242 | 41.6754 | 1.1939 | 4 | 1 | 21 | 51.8 |
CCC(O)C1=NC=C(C)S1 | CCC(O)c1ncc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.238 | 42.1018 | 1.89492 | 3 | 1 | 21 | 33.12 |
C=COC(=C)C1=CC=CS1 | C=COC(=C)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 152.218 | 44.635 | 2.8789 | 2 | 0 | 18 | 9.23 |
CC1=NNC2C1OS2(=O)=O | CC1=NNC2C1OS2(=O)=O | true | CC1CCC2C1CC2(C)C | O=S1(=O)OC2C=NNC21 | 162.17 | 33.8255 | -0.9798 | 5 | 1 | 16 | 67.76 |
CN1C2CCC2N(C)C1=S | CN1C(=S)N(C)C2CCC21 | false | CC1C(C)C2CCC2C1C | S=C1NC2CCC2N1 | 156.254 | 44.934 | 0.6795 | 1 | 0 | 22 | 6.48 |
CCON(C)S(=O)(=O)CN | CCON(C)S(=O)(=O)CN | true | CCCC(C)C(C)(C)CC | 168.218 | 37.3632 | -0.8843 | 4 | 1 | 22 | 72.63 | |
CC1=C(O)SC2=C1CCN2 | Cc1c(O)sc2c1CCN2 | false | CC1CC2CCCC2C1C | c1cc2c(s1)NCC2 | 155.222 | 42.9145 | 1.73012 | 3 | 2 | 19 | 32.26 |
CCC(C)=CC1=NSC=N1 | CCC(C)=Cc1ncsn1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 154.238 | 43.851 | 2.3514 | 3 | 0 | 20 | 25.78 |
CN(CC#C)C1=NN=CS1 | C#CCN(C)c1nncs1 | false | CCCC(C)C1CCCC1 | c1nncs1 | 153.21 | 42.012 | 0.6075 | 4 | 0 | 17 | 29.02 |
CNC1CCC2=C1C=CS2 | CNC1CCc2sccc21 | false | CCC1CCC2CCCC12 | c1cc2c(s1)CCC2 | 153.25 | 44.4407 | 1.9548 | 2 | 1 | 21 | 12.03 |
OC1CC2CC(C2)S1(=O)=O | O=S1(=O)C(O)CC2CC1C2 | false | CC1CC2CC(C2)C1(C)C | O=S1(=O)CCC2CC1C2 | 162.21 | 36.0556 | -0.0981 | 3 | 1 | 20 | 54.37 |
CCC1=C(NC)OC(=O)S1 | CCc1sc(=O)oc1NC | false | CCC1CC(C)CC1CC | O=c1occs1 | 159.21 | 41.7797 | 1.3054 | 4 | 1 | 19 | 42.24 |
NC1C=COS(=O)(=O)C1=C | C=C1C(N)C=COS1(=O)=O | false | CC1CCCC(C)(C)C1C | C=C1CC=COS1(=O)=O | 161.182 | 36.2602 | -0.2989 | 4 | 1 | 17 | 69.39 |
O=CC=C1OC=CS1(=O)=O | O=CC=C1OC=CS1(=O)=O | true | CCCC1CCCC1(C)C | C=C1OC=CS1(=O)=O | 160.15 | 33.2918 | -0.0571 | 4 | 0 | 14 | 60.44 |
CC(O)S(=O)(=O)C(O)C#C | C#CC(O)S(=O)(=O)C(C)O | false | CCC(C)C(C)(C)C(C)C | 164.182 | 35.4404 | -1.3089 | 4 | 2 | 18 | 74.6 | |
C=CC1=CC=C2SC=NN12 | C=Cc1ccc2scnn12 | false | CCC1CCC2CCCC12 | c1cc2scnn2c1 | 150.206 | 43.16 | 2.0388 | 3 | 0 | 16 | 17.3 |
C1CC2C1OC1=C2SC=N1 | c1nc2c(s1)C1CCC1O2 | false | C1CC2CC3CCC3C2C1 | c1nc2c(s1)C1CCC1O2 | 153.206 | 38.505 | 1.7815 | 3 | 0 | 17 | 22.12 |
N=CNCS(=O)(=O)CC=O | N=CNCS(=O)(=O)CC=O | true | CCCCC(C)(C)CCC | 164.186 | 36.6372 | -1.24573 | 4 | 2 | 18 | 87.09 | |
CC(C=C)S(=O)(=O)C(N)=N | C=CC(C)S(=O)(=O)C(=N)N | false | CCC(C)C(C)(C)C(C)C | 162.214 | 40.4929 | -0.13083 | 3 | 2 | 20 | 84.01 | |
NNS(=O)(=O)C1NCC=C1 | NNS(=O)(=O)C1C=CCN1 | false | CCC(C)(C)C1CCCC1 | C1=CCNC1 | 163.202 | 37.1736 | -1.735 | 4 | 3 | 19 | 84.22 |
NS(=O)(=O)C=C1N=CC=N1 | NS(=O)(=O)C=C1N=CC=N1 | true | CC(C)(C)CC1CCCC1 | C=C1N=CC=N1 | 159.17 | 38.1742 | -0.771 | 4 | 1 | 15 | 84.88 |
O=S1(=O)NCC2COC=C12 | O=S1(=O)NCC2COC=C21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NCC2COC=C21 | 161.182 | 34.4475 | -0.5928 | 3 | 1 | 17 | 55.4 |
CN=C1C=C(SN1C)C=C | C=Cc1cc(=NC)n(C)s1 | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 154.238 | 44.868 | 1.2601 | 3 | 0 | 20 | 17.29 |
CCC1=C(O)SC=C1C#C | C#Cc1csc(O)c1CC | false | CCC1CCC(C)C1CC | c1ccsc1 | 152.218 | 43.2968 | 1.9974 | 2 | 1 | 18 | 20.23 |
S=C1NCC2CCCC2N1 | S=C1NCC2CCCC2N1 | true | CC1CCC2CCCC2C1 | S=C1NCC2CCCC2N1 | 156.254 | 44.8654 | 0.6328 | 1 | 2 | 22 | 24.06 |
CCN=CNCS(O)(=O)=O | CCN=CNCS(=O)(=O)O | false | CCCCCCC(C)(C)C | 166.202 | 38.5843 | -0.5305 | 3 | 2 | 20 | 78.76 | |
NC1=CN2SC(=O)C=C2N1 | Nc1cn2sc(=O)cc2[nH]1 | false | CC1CC2CC(C)CC2C1 | O=c1cc2[nH]ccn2s1 | 155.182 | 40.3071 | 0.2713 | 4 | 2 | 15 | 63.29 |
CC1CC2=C(O1)C(=O)SN2 | CC1Cc2[nH]sc(=O)c2O1 | false | CC1CC2CCC(C)C2C1 | O=c1s[nH]c2c1OCC2 | 157.194 | 38.7337 | 0.7598 | 3 | 1 | 17 | 42.09 |
NCC1=CC2=C(CNC2)S1 | NCc1cc2c(s1)CNC2 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)CNC2 | 154.238 | 42.7541 | 0.81 | 3 | 2 | 20 | 38.05 |
CCC1=C(Cl)C=C(CN)N1 | CCc1[nH]c(CN)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1cc[nH]c1 | 158.632 | 43.0721 | 1.6892 | 1 | 2 | 21 | 41.81 |
CCOCCC1=CN=NS1 | CCOCCc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 158.226 | 40.106 | 1.1171 | 4 | 0 | 20 | 35.01 |
CCC(=C)NC(=S)N(C)C | C=C(CC)NC(=S)N(C)C | false | CCC(C)CC(C)C(C)C | 158.27 | 48.8517 | 1.3462 | 1 | 1 | 24 | 15.27 | |
NC1CC=CC2=C1SN=C2 | NC1CC=Cc2cnsc21 | false | CC1CCCC2CCCC12 | C1=Cc2cnsc2CC1 | 152.222 | 42.6934 | 1.5598 | 3 | 1 | 18 | 38.91 |
NC1C2OS(=O)(=O)C(=C)C12 | C=C1C2C(N)C2OS1(=O)=O | false | CC1C2CC(C)(C)C(C)C12 | C=C1C2CC2OS1(=O)=O | 161.182 | 34.3982 | -0.8142 | 4 | 1 | 17 | 69.39 |
CC(=C)C1=CSC(=O)N1N | C=C(C)c1csc(=O)n1N | false | CC(C)C1CCC(C)C1C | O=c1[nH]ccs1 | 156.21 | 43.4374 | 0.6567 | 4 | 1 | 18 | 48.02 |
CS(=O)(=O)C1=CNC(=O)N1 | CS(=O)(=O)c1c[nH]c(=O)[nH]1 | false | CC1CCC(C(C)(C)C)C1 | O=c1[nH]cc[nH]1 | 162.17 | 34.5232 | -0.8935 | 3 | 2 | 16 | 82.79 |
OS(=O)(=O)C1=NNC2CC12 | O=S(=O)(O)C1=NNC2CC12 | false | CC(C)(C)C1CCC2CC21 | C1=NNC2CC12 | 162.17 | 34.0143 | -0.8206 | 4 | 2 | 16 | 78.76 |
C=C1C2NC2C2=C1N=CS2 | C=C1c2ncsc2C2NC12 | false | CC1C2CCCC2C2CC12 | C=C1c2ncsc2C2NC12 | 150.206 | 40.8127 | 1.1828 | 3 | 1 | 16 | 34.83 |
O=S(=O)(NN1CC1)C1CO1 | O=S(=O)(NN1CC1)C1CO1 | true | CC(C)(CC1CC1)C1CC1 | O=S(=O)(NN1CC1)C1CO1 | 164.186 | 33.3685 | -1.5073 | 4 | 1 | 18 | 61.71 |
CC1=NC2=C(S1)C(=C)C=N2 | C=C1C=Nc2nc(C)sc21 | false | CC1CC2CCC(C)C2C1 | C=C1C=Nc2ncsc21 | 150.206 | 44.037 | 2.18062 | 3 | 0 | 16 | 25.25 |
CC(C)C1=CC=NC=C1Cl | CC(C)c1ccncc1Cl | false | CC(C)C1CCCCC1C | c1ccncc1 | 155.628 | 43.336 | 2.8584 | 1 | 0 | 20 | 12.89 |
COC1=C(N=CS1)[N+]([O-])=O | COc1scnc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1cscn1 | 160.154 | 35.3204 | 1.0599 | 5 | 0 | 14 | 65.26 |
OS(=O)(=O)C1=CN=CN=C1 | O=S(=O)(O)c1cncnc1 | false | CC(C)(C)C1CCCCC1 | c1cncnc1 | 160.154 | 31.8466 | -0.2767 | 4 | 1 | 14 | 80.15 |
NC1=NSC(O)=C1C1CC1 | Nc1nsc(O)c1C1CC1 | false | CC1CCC(C)C1C1CC1 | c1nscc1C1CC1 | 156.21 | 40.1662 | 1.3083 | 4 | 2 | 18 | 59.14 |
C=C(C1CO1)C1=NSN=N1 | C=C(c1nnsn1)C1CO1 | false | CC(C1CCCC1)C1CC1 | C=C(c1nnsn1)C1CO1 | 155.182 | 36.478 | 0.3451 | 5 | 0 | 15 | 51.2 |
CC12CC(C)(C1)S(=O)(=O)C2 | CC12CC(C)(C1)S(=O)(=O)C2 | true | CC12CC(C)(C)C(C)(C1)C2 | O=S1(=O)CC2CC1C2 | 160.238 | 39.5328 | 0.9736 | 2 | 0 | 22 | 34.14 |
CC(=C)CN1CCNC1=S | C=C(C)CN1CCNC1=S | false | CC(C)CC1CCCC1C | S=C1NCCN1 | 156.254 | 46.9877 | 0.7526 | 1 | 1 | 22 | 15.27 |
C=COC1=C(SN=C1)C#N | C=COc1cnsc1C#N | false | CCCC1CCCC1CC | c1cnsc1 | 152.178 | 37.654 | 1.53708 | 4 | 0 | 14 | 45.91 |
CNCCNC(=S)NC=O | CNCCNC(=S)NC=O | true | CCCCCC(C)CCC | 161.23 | 43.7271 | -1.1737 | 3 | 3 | 21 | 53.16 | |
NC(=N)CC1=CSC=C1O | N=C(N)Cc1cscc1O | false | CC(C)CC1CCCC1C | c1ccsc1 | 156.21 | 41.6019 | 0.93217 | 3 | 3 | 18 | 70.1 |
CNC1=C(N)C(=CS1)C#N | CNc1scc(C#N)c1N | false | CCC1CCC(CC)C1C | c1ccsc1 | 153.21 | 42.9931 | 1.24368 | 4 | 2 | 17 | 61.84 |
ClC1=CSC2=C1NNC=C2 | Clc1csc2c1NNC=C2 | false | CC1CCC2CCCCC12 | C1=Cc2sccc2NN1 | 172.64 | 45.1214 | 2.3023 | 3 | 2 | 15 | 24.06 |
NC1=C2N=CSN2C=C1Cl | Nc1c(Cl)cn2scnc12 | false | CC1CC2CCCC2C1C | c1cc2ncsn2c1 | 173.628 | 42.4914 | 1.6314 | 4 | 1 | 14 | 43.32 |
CC=C1CN(N=C1)C(N)=S | CC=C1C=NN(C(N)=S)C1 | false | CCC1CCC(C(C)C)C1 | C=C1C=NNC1 | 155.226 | 45.7404 | 0.4777 | 2 | 1 | 19 | 41.62 |
CC1(OC1S(O)(=O)=O)C=C | C=CC1(C)OC1S(=O)(=O)O | false | CCC1(C)CC1C(C)(C)C | C1CO1 | 164.182 | 35.0236 | 0.1752 | 3 | 1 | 18 | 66.9 |
CCC1=C(Cl)C(OC)=NO1 | CCc1onc(OC)c1Cl | false | CCC1CCC(CC)C1C | c1cnoc1 | 161.588 | 37.443 | 1.899 | 3 | 0 | 18 | 35.26 |
CC1=C(N)NCCS1(=O)=O | CC1=C(N)NCCS1(=O)=O | true | CC1CCCC(C)(C)C1C | O=S1(=O)C=CNCC1 | 162.214 | 38.6769 | -0.8479 | 4 | 2 | 20 | 72.19 |
CS(=O)(=O)C1(CC1)NC=O | CS(=O)(=O)C1(NC=O)CC1 | false | CCCC1(C(C)(C)C)CC1 | C1CC1 | 163.198 | 36.0085 | -0.7329 | 3 | 1 | 19 | 63.24 |
CC1CC(O)C2=C1C=NS2 | CC1CC(O)c2sncc21 | false | CC1CC(C)C2CCCC12 | c1nsc2c1CCC2 | 155.222 | 40.1058 | 1.6837 | 3 | 1 | 19 | 33.12 |
CC1=C(SC=C1Cl)[N+]([O-])=O | Cc1c(Cl)csc1[N+](=O)[O-] | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 177.612 | 40.7204 | 2.61812 | 3 | 0 | 14 | 43.14 |
CN(C(C)=O)C1=CSN=C1 | CC(=O)N(C)c1cnsc1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 156.21 | 41.198 | 1.1258 | 3 | 0 | 18 | 33.2 |
CCCC1=NC=C(S1)C#C | C#Cc1cnc(CCC)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 151.234 | 44.044 | 2.0769 | 2 | 0 | 19 | 12.89 |
OCC(C#C)C1=NN=NS1 | C#CC(CO)c1nnns1 | false | CCC(CC)C1CCCC1 | c1nnns1 | 155.182 | 36.3638 | -0.3578 | 5 | 1 | 15 | 58.9 |
CC1=C(C=C(O)S1)C1CC1 | Cc1sc(O)cc1C1CC1 | false | CC1CC(C)C(C2CC2)C1 | c1cc(C2CC2)cs1 | 154.234 | 42.6958 | 2.63952 | 2 | 1 | 20 | 20.23 |
CC1NS(=O)(=O)C1(C)C#C | C#CC1(C)C(C)NS1(=O)=O | false | CCC1(C)C(C)CC1(C)C | O=S1(=O)CCN1 | 159.21 | 38.7555 | -0.3002 | 2 | 1 | 19 | 46.17 |
OCC1=C(Cl)C(C=C)=NN1 | C=Cc1n[nH]c(CO)c1Cl | false | CCC1CCC(CC)C1C | c1cn[nH]c1 | 158.588 | 39.6115 | 1.1984 | 2 | 2 | 17 | 48.91 |
CCC=CC1=CC=C(N)S1 | CCC=Cc1ccc(N)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 153.25 | 48.0564 | 2.7535 | 2 | 1 | 21 | 26.02 |
CC1C2CC2C2=NSC=C12 | CC1c2csnc2C2CC12 | false | CC1C2CCCC2C2CC12 | c1snc2c1CC1CC21 | 151.234 | 41.377 | 2.3637 | 2 | 0 | 19 | 12.89 |
CC1CN1C1=COC(=O)S1 | CC1CN1c1coc(=O)s1 | false | CC1CCC(C2CC2C)C1 | O=c1occ(N2CC2)s1 | 157.194 | 39.663 | 0.9098 | 4 | 0 | 17 | 33.22 |
CCCOC1=NC=C(N)S1 | CCCOc1ncc(N)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 158.226 | 42.3124 | 1.5141 | 4 | 1 | 20 | 48.14 |
C=CCCCC1=NSN=C1 | C=CCCCc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 154.238 | 43.044 | 2.0468 | 3 | 0 | 20 | 25.78 |
C1C2ON=C3SC=CN3C12 | C1=CN2C(=NOC3CC32)S1 | false | C1CC2CCC3CC3C2C1 | C1=CN2C(=NOC3CC32)S1 | 154.194 | 39.283 | 0.9485 | 4 | 0 | 16 | 24.83 |
ClC1=C(SN=C1)C(=C)C#N | C=C(C#N)c1sncc1Cl | false | CCC(C)C1CCCC1C | c1cnsc1 | 170.624 | 41.771 | 2.33328 | 3 | 0 | 13 | 36.68 |
CC1(C)CONC(=S)N1N | CC1(C)CONC(=S)N1N | true | CC1CCCC(C)(C)C1C | S=C1NCCON1 | 161.23 | 41.7911 | -0.2396 | 3 | 2 | 21 | 50.52 |
CC(=C)C1=NSC(C)=C1N | C=C(C)c1nsc(C)c1N | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 154.238 | 45.9714 | 2.06682 | 3 | 1 | 20 | 38.91 |
CC1CC1CCNC(N)=S | CC1CC1CCNC(N)=S | true | CC(C)CCCC1CC1C | C1CC1 | 158.27 | 46.6761 | 0.8657 | 1 | 2 | 24 | 38.05 |
CC1=C(NC=N)C(=O)NS1 | Cc1s[nH]c(=O)c1NC=N | false | CCCC1C(C)CCC1C | O=c1ccs[nH]1 | 157.198 | 42.0831 | 0.76379 | 3 | 3 | 17 | 68.74 |
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