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(NC1=CN=CS1)C1CC1 | c1ncc(NCC2CC2)s1 | false | C1CCC(CCC2CC2)C1 | c1ncc(NCC2CC2)s1 | 154.238 | 43.3277 | 1.965 | 3 | 1 | 20 | 24.92 |
NS(=O)(=O)N1OC2CC1C2 | NS(=O)(=O)N1OC2CC1C2 | true | CC(C)(C)C1CC2CC1C2 | C1C2CC1ON2 | 164.186 | 32.8412 | -1.0319 | 3 | 1 | 18 | 72.63 |
C=C1C2(CN2)COS1(=O)=O | C=C1C2(CN2)COS1(=O)=O | true | CC1C(C)(C)CCC12CC2 | C=C1C2(CN2)COS1(=O)=O | 161.182 | 34.7455 | -0.7979 | 4 | 1 | 17 | 65.31 |
CC=C1OC=COS1(=O)=O | CC=C1OC=COS1(=O)=O | true | CCC1CCCCC1(C)C | C=C1OC=COS1(=O)=O | 162.166 | 33.9868 | 0.6955 | 4 | 0 | 16 | 52.6 |
CC1=C(SN(N)C1=N)C=C | C=Cc1sn(N)c(=N)c1C | false | CCC1CC(C)C(C)C1C | N=c1ccs[nH]1 | 155.226 | 43.1421 | 0.69429 | 4 | 2 | 19 | 54.8 |
O=C1C2NC2C2=NSN=C12 | O=C1c2nsnc2C2NC12 | false | CC1C2CCCC2C2CC12 | O=C1c2nsnc2C2NC12 | 153.166 | 33.9042 | -0.2527 | 5 | 1 | 13 | 64.79 |
C1NC1C#CC1=CSN=N1 | C(#CC1CN1)c1csnn1 | false | C1CCC(CCC2CC2)C1 | C(#CC1CN1)c1csnn1 | 151.194 | 38.5777 | -0.1386 | 4 | 1 | 15 | 47.72 |
CC1(CC(=O)C1)S(C)(=O)=O | CC1(S(C)(=O)=O)CC(=O)C1 | false | CC1CC(C)(C(C)(C)C)C1 | O=C1CCC1 | 162.21 | 37.4898 | 0.1526 | 3 | 0 | 20 | 51.21 |
CNCC(O)C1=NSC=N1 | CNCC(O)c1ncsn1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 159.214 | 38.7955 | -0.2091 | 5 | 2 | 19 | 58.04 |
NCC=NN1CCS1(=O)=O | NCC=NN1CCS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCN1 | 163.202 | 38.0392 | -1.4237 | 4 | 1 | 19 | 75.76 |
CCC1=CSC=C1C(C)O | CCc1cscc1C(C)O | false | CCC1CCCC1C(C)C | c1ccsc1 | 156.25 | 44.3308 | 2.3638 | 2 | 1 | 22 | 20.23 |
OC1C2CN2S(=O)(=O)C1=C | C=C1C(O)C2CN2S1(=O)=O | false | CC1C2CC2C(C)(C)C1C | C=C1CC2CN2S1(=O)=O | 161.182 | 34.5606 | -1.1114 | 3 | 1 | 17 | 57.38 |
CCCN1SC=C(N)C1=O | CCCn1scc(N)c1=O | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 158.226 | 43.2824 | 0.902 | 4 | 1 | 20 | 48.02 |
C=CC(C=O)C1=NN=NS1 | C=CC(C=O)c1nnns1 | false | CCC(CC)C1CCCC1 | c1nnns1 | 155.182 | 36.706 | 0.4016 | 5 | 0 | 15 | 55.74 |
NCC1CCN1C(=S)NO | NCC1CCN1C(=S)NO | true | CCC(C)C1CCC1CC | C1CNC1 | 161.23 | 41.6856 | -0.7169 | 3 | 3 | 21 | 61.52 |
CC1=CSC2=C1N=C(N)N2 | Cc1csc2[nH]c(N)nc12 | false | CC1CC2CCC(C)C2C1 | c1nc2ccsc2[nH]1 | 153.21 | 43.1201 | 1.51502 | 3 | 2 | 17 | 54.7 |
CS(=O)(=O)OCC(=C)C#N | C=C(C#N)COS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 161.182 | 35.5488 | 0.04238 | 4 | 0 | 17 | 67.16 | |
CCC1=CS(=O)(=O)C2NC12 | CCC1=CS(=O)(=O)C2NC12 | true | CCC1CC(C)(C)C2CC12 | O=S1(=O)C=CC2NC21 | 159.21 | 38.0055 | 0.0066 | 3 | 1 | 19 | 56.08 |
CCC1=NC(O)=CC=C1Cl | CCc1nc(O)ccc1Cl | false | CCC1CC(C)CCC1C | c1ccncc1 | 157.6 | 40.2898 | 2.003 | 2 | 1 | 18 | 33.12 |
CC1=CC(=CC1)S(C)(=O)=O | CC1=CC(S(C)(=O)=O)=CC1 | false | CC1CCC(C(C)(C)C)C1 | C1=CCC=C1 | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
N#CC1=COC2=C1C=NS2 | N#Cc1coc2sncc12 | false | CCC1CCC2CCCC12 | c1cc2cnsc2o1 | 150.162 | 36.601 | 1.76098 | 4 | 0 | 12 | 49.82 |
CC1=C(C2CN2)C(Cl)=CS1 | Cc1scc(Cl)c1C1CN1 | false | CC1CCC(C)C1C1CC1 | c1cc(C2CN2)cs1 | 173.668 | 44.8097 | 2.35422 | 2 | 1 | 18 | 21.94 |
CN=CN(N)S(=O)(=O)C#C | C#CS(=O)(=O)N(N)C=NC | false | CCCC(C)C(C)(C)CC | 161.186 | 38.1952 | -1.2593 | 4 | 1 | 17 | 75.76 | |
CC1=C2C(N)C(O)C2=NS1 | Cc1snc2c1C(N)C2O | false | CC1CCC2C(C)C(C)C12 | c1snc2c1CC2 | 156.21 | 38.7392 | 0.49832 | 4 | 2 | 18 | 59.14 |
CN1NC(CNC1=S)C=C | C=CC1CNC(=S)N(C)N1 | false | CCC1CCC(C)C(C)C1 | S=C1NCCNN1 | 157.242 | 45.4844 | -0.1345 | 2 | 2 | 21 | 27.3 |
O=C1SN(CCC#C)N=N1 | C#CCCn1nnc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1nn[nH]s1 | 155.182 | 37.619 | -0.2769 | 5 | 0 | 15 | 47.78 |
OC(=O)C1=NSC=C1C#C | C#Cc1csnc1C(=O)O | false | CCC1CCCC1C(C)C | c1cnsc1 | 153.162 | 37.0083 | 0.8226 | 3 | 1 | 13 | 50.19 |
CC1NCC1C1=CSC=N1 | CC1NCC1c1cscn1 | false | CC1CCC1C1CCCC1 | c1nc(C2CNC2)cs1 | 154.238 | 42.3197 | 1.2184 | 3 | 1 | 20 | 24.92 |
CC1CC=CS(=O)(=O)NO1 | CC1CC=CS(=O)(=O)NO1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)C=CCCON1 | 163.198 | 36.3595 | 0.1433 | 3 | 1 | 19 | 55.4 |
OC1(COS(=O)(=O)C1)C#C | C#CC1(O)COS(=O)(=O)C1 | false | CCC1(C)CCC(C)(C)C1 | O=S1(=O)CCCO1 | 162.166 | 33.5216 | -1.2893 | 4 | 1 | 16 | 63.6 |
CCC1NCC2=NSC=C12 | CCC1NCc2nscc21 | false | CCC1CCC2CCCC12 | c1snc2c1CNC2 | 154.238 | 41.9857 | 1.6974 | 3 | 1 | 20 | 24.92 |
CCN=C1SN=CN1C=C | C=Cn1cnsc1=NCC | false | CCCC1CCCC1CC | N=c1[nH]cns1 | 155.226 | 42.595 | 0.9657 | 4 | 0 | 19 | 30.18 |
CC(O)(C=O)S(=O)(=O)C=C | C=CS(=O)(=O)C(C)(O)C=O | false | CCC(C)(C)C(C)(C)CC | 164.182 | 35.8046 | -0.5479 | 4 | 1 | 18 | 71.44 | |
CC(C(C)=O)S(=O)(=O)C=C | C=CS(=O)(=O)C(C)C(C)=O | false | CCC(C)(C)C(C)C(C)C | 162.21 | 39.2598 | 0.5222 | 3 | 0 | 20 | 51.21 | |
CC1CS(=O)(=O)C(=C1)C#C | C#CC1=CC(C)CS1(=O)=O | false | CCC1CC(C)CC1(C)C | O=S1(=O)C=CCC1 | 156.206 | 39.8668 | 0.568 | 2 | 0 | 18 | 34.14 |
CC1=C(NC2CC2)C=NS1 | Cc1sncc1NC1CC1 | false | CC1CCCC1CC1CC1 | c1nscc1NC1CC1 | 154.238 | 43.4957 | 2.02582 | 3 | 1 | 20 | 24.92 |
CCCNC1=CNC(=N)S1 | CCCNc1c[nH]c(=N)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 157.242 | 43.3051 | 1.37757 | 3 | 3 | 21 | 51.67 |
CNNS(=O)(=O)C(C)NC | CNNS(=O)(=O)C(C)NC | true | CCCC(C)(C)C(C)CC | 167.234 | 39.6369 | -1.3944 | 4 | 3 | 23 | 70.23 | |
CS(=O)(=O)N(N)CC1CN1 | CS(=O)(=O)N(N)CC1CN1 | true | CC(CC1CC1)C(C)(C)C | C1CN1 | 165.218 | 37.5279 | -1.9065 | 4 | 2 | 21 | 85.34 |
CCN(N)C(=S)N(C)OC | CCN(N)C(=S)N(C)OC | true | CCC(C)C(C)C(C)CC | 163.246 | 43.9374 | -0.0399 | 3 | 1 | 23 | 41.73 | |
CC1CNC2=C1C(O)=CS2 | CC1CNc2scc(O)c21 | false | CC1CCC2CCC(C)C12 | c1cc2c(s1)NCC2 | 155.222 | 42.8885 | 1.9827 | 3 | 2 | 19 | 32.26 |
COC(C)S(=O)(=O)C(C)C | COC(C)S(=O)(=O)C(C)C | true | CCC(C)C(C)(C)C(C)C | 166.242 | 40.5268 | 0.802 | 3 | 0 | 24 | 43.37 | |
CC1=CC(Cl)=C2OC=CN12 | Cc1cc(Cl)c2occn12 | false | CC1CC(C)C2CCCC12 | c1cc2occn2c1 | 155.584 | 39.41 | 2.49412 | 2 | 0 | 16 | 17.55 |
CN(C(N)=S)C1(CC1)C=O | CN(C(N)=S)C1(C=O)CC1 | false | CCC1(C(C)C(C)C)CC1 | C1CC1 | 158.226 | 42.5774 | -0.1067 | 2 | 1 | 20 | 46.33 |
CC(=C)C1=C(O)SC=C1O | C=C(C)c1c(O)csc1O | false | CC(C)C1C(C)CCC1C | c1ccsc1 | 156.206 | 42.3566 | 2.1924 | 3 | 2 | 18 | 40.46 |
CC1=CC(=O)C2=C1C=NS2 | CC1=CC(=O)c2sncc21 | false | CC1CC(C)C2CCCC12 | O=C1C=Cc2cnsc21 | 151.19 | 40.0955 | 1.7427 | 3 | 0 | 15 | 29.96 |
CNC1=C(C#N)C(Cl)=CS1 | CNc1scc(Cl)c1C#N | false | CCC1CCC(C)C1CC | c1ccsc1 | 172.64 | 43.5907 | 2.31488 | 3 | 1 | 15 | 35.82 |
CC1=CSC=C1CC1CO1 | Cc1cscc1CC1CO1 | false | CC1CCCC1CC1CC1 | c1cc(CC2CO2)cs1 | 154.234 | 42.5 | 1.99782 | 2 | 0 | 20 | 12.53 |
NC1C=CC2=C1C(Cl)=CS2 | NC1C=Cc2scc(Cl)c21 | false | CC1CCC2CCC(C)C12 | C1=Cc2sccc2C1 | 171.652 | 45.2914 | 2.4281 | 2 | 1 | 16 | 26.02 |
CCCN(CCO)C(N)=S | CCCN(CCO)C(N)=S | true | CCCC(CCC)C(C)C | 162.258 | 45.7352 | -0.0657 | 2 | 2 | 24 | 49.49 | |
CS(=O)(=O)C(=C)C#CC#N | C=C(C#CC#N)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 155.178 | 37.3728 | 0.07168 | 3 | 0 | 15 | 57.93 | |
NN=COCC1=CSC=C1 | NN=COCc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 156.21 | 41.7874 | 1.1667 | 4 | 1 | 18 | 47.61 |
NC(=S)NC(=O)C#CC=C | C=CC#CC(=O)NC(N)=S | false | CCCCC(C)CC(C)C | 154.194 | 42.9011 | -0.4644 | 2 | 2 | 16 | 55.12 | |
CC1=NN=C(NCC=C)S1 | C=CCNc1nnc(C)s1 | false | CCCCC1CCC(C)C1 | c1nncs1 | 155.226 | 43.3327 | 1.44442 | 4 | 1 | 19 | 37.81 |
CC(N(C)C)S(=O)(=O)C=C | C=CS(=O)(=O)C(C)N(C)C | false | CCC(C)(C)C(C)C(C)C | 163.242 | 42.2658 | 0.4523 | 3 | 0 | 23 | 37.38 | |
CNC(C=C)C1=CC=CS1 | C=CC(NC)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 153.25 | 46.3167 | 2.1946 | 2 | 1 | 21 | 12.03 |
CC(CC1=CC=NS1)C=C | C=CC(C)Cc1ccns1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 153.25 | 45.179 | 2.5077 | 2 | 0 | 21 | 12.89 |
CC1(NC(=S)NC1=N)C=O | CC1(C=O)NC(=S)NC1=N | false | CCC1(C)CC(C)CC1C | N=C1CNC(=S)N1 | 157.198 | 41.0651 | -0.60103 | 3 | 3 | 17 | 64.98 |
CC1OCCCOS1(=O)=O | CC1OCCCOS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)COCCCO1 | 166.198 | 34.9028 | 0.0991 | 4 | 0 | 20 | 52.6 |
ClC1=CC(=N)N(C=O)N=C1 | N=c1cc(Cl)cnn1C=O | false | CCC1CCC(C)CC1C | N=c1cccn[nH]1 | 157.56 | 35.2402 | 0.05427 | 4 | 1 | 14 | 58.74 |
O=C1NC2=C(OC=CC2)S1 | O=c1[nH]c2c(s1)OC=CC2 | false | CC1CC2CCCCC2C1 | O=c1[nH]c2c(s1)OC=CC2 | 155.178 | 38.4117 | 0.885 | 3 | 1 | 15 | 42.09 |
CNC1=CS(=O)(=O)NC1=O | CNC1=CS(=O)(=O)NC1=O | true | CCC1CC(C)(C)CC1C | O=C1C=CS(=O)(=O)N1 | 162.17 | 34.2052 | -1.4932 | 4 | 2 | 16 | 75.27 |
CC=C1CC2=C(C1)C=CS2 | CC=C1Cc2ccsc2C1 | false | CCC1CC2CCCC2C1 | C=C1Cc2ccsc2C1 | 150.246 | 45.484 | 2.793 | 1 | 0 | 20 | 0 |
S=C1NC2C(CC#C)C2N1 | C#CCC1C2NC(=S)NC12 | false | CCCC1C2CC(C)CC12 | S=C1NC2CC2N1 | 152.222 | 43.3854 | -0.1456 | 1 | 2 | 18 | 24.06 |
CCCC1=C(Cl)C=C(C)O1 | CCCc1oc(C)cc1Cl | false | CCCC1CC(C)CC1C | c1ccoc1 | 158.628 | 42.45 | 3.19392 | 1 | 0 | 21 | 13.14 |
OCC1C2C3CN3C(=S)N12 | OCC1C2C3CN3C(=S)N12 | true | CCC1C2C(C)C3CC3C12 | S=C1N2CC2C2CN12 | 156.21 | 39.5928 | -0.9858 | 2 | 1 | 18 | 26.25 |
O=S1(=O)CCOC11COC1 | O=S1(=O)CCOC12COC2 | false | CC1(C)CCCC12CCC2 | O=S1(=O)CCOC12COC2 | 164.182 | 33.2888 | -0.8421 | 4 | 0 | 18 | 52.6 |
CC1=C(N)N(O)C(N)=C1Cl | Cc1c(Cl)c(N)n(O)c1N | false | CC1C(C)C(C)C(C)C1C | c1cc[nH]c1 | 161.592 | 40.1883 | 0.85162 | 4 | 3 | 18 | 77.2 |
CC1=C(N)SC(C=C)=C1O | C=Cc1sc(N)c(C)c1O | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 155.222 | 45.2242 | 1.98732 | 3 | 2 | 19 | 46.25 |
NC(=O)S(=O)(=O)CC1CN1 | NC(=O)S(=O)(=O)CC1CN1 | true | CC(C)C(C)(C)CC1CC1 | C1CN1 | 164.186 | 35.1609 | -1.5483 | 4 | 2 | 18 | 99.17 |
CC1=C(SC(O1)=NN)C#C | C#Cc1sc(=NN)oc1C | false | CCC1CC(C)C(CC)C1 | N=c1occs1 | 154.194 | 39.0074 | 0.40522 | 4 | 1 | 16 | 51.52 |
CC1=CSC(CNC=O)=N1 | Cc1csc(CNC=O)n1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 156.21 | 39.7547 | 0.69752 | 3 | 1 | 18 | 41.99 |
CNC=C(C=C)S(C)(=O)=O | C=CC(=CNC)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 161.226 | 42.1835 | 0.2778 | 3 | 1 | 21 | 46.17 | |
CCOC1=C(Cl)C=CN1N | CCOc1c(Cl)ccn1N | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 160.604 | 40.7614 | 1.254 | 3 | 1 | 19 | 40.18 |
O=CN1NC2CC1S2(=O)=O | O=CN1NC2CC1S2(=O)=O | true | CCC1CC2CC1C2(C)C | O=S1(=O)C2CC1NN2 | 162.17 | 32.1515 | -1.5663 | 4 | 1 | 16 | 66.48 |
CC1(O)C2NC2CS1(=O)=O | CC1(O)C2NC2CS1(=O)=O | true | CC1(C)CC2CC2C1(C)C | O=S1(=O)CC2NC2C1 | 163.198 | 35.1223 | -1.5363 | 4 | 2 | 19 | 76.31 |
CC1(CS(=O)(=O)NN1)C=O | CC1(C=O)CS(=O)(=O)NN1 | false | CCC1(C)CCC(C)(C)C1 | O=S1(=O)CCNN1 | 164.186 | 34.5272 | -1.6184 | 4 | 2 | 18 | 75.27 |
COC1=NSC(=C1)C(C)N | COc1cc(C(C)N)sn1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 158.226 | 41.2684 | 1.1714 | 4 | 1 | 20 | 48.14 |
COC1=C(C#N)C(N)=CS1 | COc1scc(N)c1C#N | false | CCC1CCC(C)C1CC | c1ccsc1 | 154.194 | 39.9984 | 1.21058 | 4 | 1 | 16 | 59.04 |
OC1C=NN2C1CNC2=S | OC1C=NN2C(=S)NCC12 | false | CC1CCC2C(C)CCC12 | S=C1NCC2CC=NN12 | 157.198 | 40.7265 | -1.0946 | 3 | 2 | 17 | 47.86 |
N#CC1COC2=NSC=C12 | N#CC1COc2nscc21 | false | CCC1CCC2CCCC12 | c1snc2c1CCO2 | 152.178 | 35.963 | 1.14268 | 4 | 0 | 14 | 45.91 |
CC=COC1=CSNC1=O | CC=COc1cs[nH]c1=O | false | CCCCC1CCCC1C | O=c1ccs[nH]1 | 157.194 | 40.3817 | 1.3488 | 3 | 1 | 17 | 42.09 |
CC12CN1C1=NSC=C1C2 | CC12Cc3csnc3N1C2 | false | CC12CC3CCCC3C1C2 | c1snc2c1CC1CN21 | 152.222 | 41.569 | 1.2779 | 3 | 0 | 18 | 15.9 |
O=S1(=O)C=C2COCC2=N1 | O=S1(=O)C=C2COCC2=N1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)C=C2COCC2=N1 | 159.166 | 35.2568 | -0.3151 | 3 | 0 | 15 | 55.73 |
O=CN1CCC2=CSC=C12 | O=CN1CCc2cscc21 | false | CCC1CCC2CCCC12 | c1scc2c1CCN2 | 153.206 | 41.433 | 1.267 | 2 | 0 | 17 | 20.31 |
O=S1(=O)CCC2=C1CCN2 | O=S1(=O)CCC2=C1CCN2 | true | CC1(C)CCC2CCCC21 | O=S1(=O)CCC2=C1CCN2 | 159.21 | 38.0495 | 0.0098 | 3 | 1 | 19 | 46.17 |
CC=CNS(=O)(=O)C(N)=O | CC=CNS(=O)(=O)C(N)=O | true | CCCCC(C)(C)C(C)C | 164.186 | 36.4529 | -0.4819 | 3 | 2 | 18 | 89.26 | |
NCC1C(O)C2=NSN=C12 | NCC1c2nsnc2C1O | false | CCC1C(C)C2CCCC12 | C1Cc2nsnc21 | 157.198 | 36.6642 | -0.3726 | 5 | 2 | 17 | 72.03 |
NC(=S)NN1CC1CC#C | C#CCC1CN1NC(N)=S | false | CCCC1CC1CC(C)C | C1CN1 | 155.226 | 43.8651 | -0.5579 | 2 | 2 | 19 | 41.06 |
OC1C2CNCC1S2(=O)=O | O=S1(=O)C2CNCC1C2O | false | CC1C2CCCC1C2(C)C | O=S1(=O)C2CNCC1C2 | 163.198 | 35.3723 | -1.8839 | 4 | 2 | 19 | 66.4 |
O=S(=O)(C#C)C1=CNCC1 | C#CS(=O)(=O)C1=CNCC1 | false | CCC(C)(C)C1CCCC1 | C1=CNCC1 | 157.194 | 38.4555 | -0.1734 | 3 | 1 | 17 | 46.17 |
C#CC1=C2C=NNC2=NS1 | C#Cc1snc2[nH]ncc12 | false | CCC1CCC2CCCC12 | c1n[nH]c2nscc12 | 149.178 | 39.7007 | 1.0007 | 3 | 1 | 13 | 41.57 |
CC1=CC=C(O1)S(O)(=O)=O | Cc1ccc(S(=O)(=O)O)o1 | false | CC1CCC(C(C)(C)C)C1 | c1ccoc1 | 162.166 | 33.2596 | 0.83472 | 3 | 1 | 16 | 67.51 |
CC1CC(N)C2=C1SC=N2 | CC1CC(N)c2ncsc21 | false | CC1CC(C)C2CCCC12 | c1nc2c(s1)CCC2 | 154.238 | 42.0744 | 1.6501 | 3 | 1 | 20 | 38.91 |
C=C1CNC2=NSC(=O)N12 | C=C1CNc2nsc(=O)n21 | false | CC1CCC2CCC(C)C12 | C=C1CNc2nsc(=O)n21 | 155.182 | 40.1937 | 0.201 | 5 | 1 | 15 | 46.92 |
N=C1NS(=O)(=O)C=CC1=O | N=C1NS(=O)(=O)C=CC1=O | true | CC1CCC(C)(C)CC1C | N=C1NS(=O)(=O)C=CC1=O | 160.154 | 33.9292 | -1.02053 | 4 | 2 | 14 | 87.09 |
CC=CC(C)CNC(N)=S | CC=CC(C)CNC(N)=S | true | CCCC(C)CCC(C)C | 158.27 | 48.7661 | 1.0318 | 1 | 2 | 24 | 38.05 | |
CC1=C2NOC(=O)C2=CS1 | Cc1scc2c(=O)o[nH]c12 | false | CC1CCC2C(C)CCC12 | O=c1o[nH]c2cscc12 | 155.178 | 39.4487 | 1.49102 | 3 | 1 | 15 | 46 |
NS(=O)(=O)C#CC(=O)C=C | C=CC(=O)C#CS(N)(=O)=O | false | CCC(C)CCC(C)(C)C | 159.166 | 36.0872 | -1.0091 | 3 | 1 | 15 | 77.23 | |
O=CC1=NC=C(S1)C1CC1 | O=Cc1ncc(C2CC2)s1 | false | CCC1CCC(C2CC2)C1 | c1ncc(C2CC2)s1 | 153.206 | 39.4765 | 1.833 | 3 | 0 | 17 | 29.96 |
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