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=NSC2=C1C=CCC2 | Nc1nsc2c1C=CCC2 | false | CC1CCC2CCCCC12 | C1=Cc2cnsc2CC1 | 152.222 | 43.8814 | 1.6847 | 3 | 1 | 18 | 38.91 |
ClC1=C(NC=C1C#N)C=C | C=Cc1[nH]cc(C#N)c1Cl | false | CCC1CCC(CC)C1C | c1cc[nH]c1 | 152.584 | 40.6087 | 2.18278 | 1 | 1 | 15 | 39.58 |
CC(NC(N)=S)C=C(C)C | CC(C)=CC(C)NC(N)=S | false | CC(C)CC(C)CC(C)C | 158.27 | 48.8141 | 1.1743 | 1 | 2 | 24 | 38.05 | |
CC1=CC(Cl)=C(C)OC1=O | Cc1oc(=O)c(C)cc1Cl | false | CC1CC(C)C(C)CC1C | O=c1cccco1 | 158.584 | 39.462 | 1.91004 | 2 | 0 | 17 | 30.21 |
C=NN1SC=C(C#C)C1=O | C#Cc1csn(N=C)c1=O | false | CCC1CCC(CC)C1C | O=c1ccs[nH]1 | 152.178 | 41.461 | 0.3548 | 4 | 0 | 14 | 34.36 |
COS(=O)(=O)C=NN(C)C | COS(=O)(=O)C=NN(C)C | true | CCC(C)(C)CCC(C)C | 166.202 | 38.1078 | -0.5325 | 5 | 0 | 20 | 58.97 | |
CN1CC(C1)C1=CSC=N1 | CN1CC(c2cscn2)C1 | false | CC1CC(C2CCCC2)C1 | c1nc(C2CNC2)cs1 | 154.238 | 42.352 | 1.1721 | 3 | 0 | 20 | 16.13 |
C=CC(=C)C1=CSC(=O)S1 | C=CC(=C)c1csc(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1sccs1 | 170.258 | 47.697 | 2.369 | 3 | 0 | 16 | 17.07 |
NNS(=O)(=O)C(=C)CCO | C=C(CCO)S(=O)(=O)NN | false | CCCC(C)C(C)(C)CC | 166.202 | 37.0857 | -1.3244 | 4 | 3 | 20 | 92.42 | |
NC1CC2=CC=C(Cl)C=C12 | NC1Cc2ccc(Cl)cc21 | false | CC1CCC2CC(C)C2C1 | c1ccc2c(c1)CC2 | 153.612 | 42.0844 | 1.8959 | 1 | 1 | 18 | 26.02 |
N=CNC(=S)NCC1CO1 | N=CNC(=S)NCC1CO1 | true | CCCC(C)CCC1CC1 | C1CO1 | 159.214 | 42.2601 | -0.54363 | 3 | 3 | 19 | 60.44 |
CCC(C)NC(=S)N(C)O | CCC(C)NC(=S)N(C)O | true | CCC(C)CC(C)C(C)C | 162.258 | 45.0362 | 0.9804 | 2 | 2 | 24 | 35.5 | |
C=C1CS(=O)(=O)C=C1C#N | C=C1CS(=O)(=O)C=C1C#N | true | CCC1CC(C)(C)CC1C | C=C1C=CS(=O)(=O)C1 | 155.178 | 36.6228 | 0.37848 | 3 | 0 | 15 | 57.93 |
CN(C)C=CS(=O)(=O)C#C | C#CS(=O)(=O)C=CN(C)C | false | CCC(C)(C)CCC(C)C | 159.21 | 40.5798 | 0.0247 | 3 | 0 | 19 | 37.38 | |
CC(C)CC1=NC=C(N)S1 | CC(C)Cc1ncc(N)s1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 156.254 | 45.0684 | 1.9238 | 3 | 1 | 22 | 38.91 |
CC1=C2C=CCC2=C(O)S1 | Cc1sc(O)c2c1C=CC2 | false | CC1CC(C)C2CCCC12 | C1=Cc2cscc2C1 | 152.218 | 43.4588 | 2.33142 | 2 | 1 | 18 | 20.23 |
CC1=CCCNC(=S)N1O | CC1=CCCNC(=S)N1O | true | CC1CCCCC(C)C1C | S=C1NC=CCCN1 | 158.226 | 42.6002 | 0.8596 | 2 | 2 | 20 | 35.5 |
OCCCOC1=CC=CS1 | OCCCOc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 158.222 | 41.5168 | 1.5093 | 3 | 1 | 20 | 29.46 |
CC1=C(Cl)C=C(S1)C1CN1 | Cc1sc(C2CN2)cc1Cl | false | CC1CC(C2CC2)CC1C | c1csc(C2CN2)c1 | 173.668 | 44.8097 | 2.35422 | 2 | 1 | 18 | 21.94 |
C=CC(=C)C1=NOC(=O)S1 | C=CC(=C)c1noc(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1oncs1 | 155.178 | 39.881 | 1.2955 | 4 | 0 | 15 | 43.1 |
CC1C2OC2S(=O)(=O)C1C | CC1C2OC2S(=O)(=O)C1C | true | CC1C2CC2C(C)(C)C1C | O=S1(=O)CCC2OC21 | 162.21 | 36.2068 | 0.1643 | 3 | 0 | 20 | 46.67 |
CC(CN)N1N=CSC1=O | CC(CN)n1ncsc1=O | false | CCC(C)C1CCCC1C | O=c1[nH]ncs1 | 159.214 | 40.1394 | -0.1755 | 5 | 1 | 19 | 60.91 |
CN1C2CC1C1=C2SC=N1 | CN1C2CC1c1scnc12 | false | CC1C2CC1C1CCCC21 | c1nc2c(s1)C1CC2N1 | 152.222 | 39.976 | 1.5744 | 3 | 0 | 18 | 16.13 |
C=C1C=CC2=C1NSC2=O | C=C1C=Cc2c1[nH]sc2=O | false | CC1CCC2C(C)CCC12 | C=C1C=Cc2c1[nH]sc2=O | 151.19 | 43.0077 | 1.4764 | 2 | 1 | 15 | 32.86 |
[O-][N+](=O)C1=CN=C(S1)C#C | C#Cc1ncc([N+](=O)[O-])s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 154.15 | 36.7034 | 1.0326 | 4 | 0 | 12 | 56.03 |
CC(CC#N)NS(C)(=O)=O | CC(CC#N)NS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 162.214 | 37.6715 | -0.16222 | 3 | 1 | 20 | 69.96 | |
CON1SC(=O)C=C1C#C | C#Cc1cc(=O)sn1OC | false | CCC1CC(C)CC1CC | O=c1cc[nH]s1 | 155.178 | 39.018 | -0.0505 | 4 | 0 | 15 | 31.23 |
C1OC2=CN3SC=NC3=C12 | c1nc2c3c(cn2s1)OC3 | false | C1CC2CC3CCC3C2C1 | c1nc2c3c(cn2s1)OC3 | 152.178 | 37.401 | 1.2882 | 4 | 0 | 14 | 26.53 |
CCC=CCNC(=S)NN | CCC=CCNC(=S)NN | true | CCCCCCC(C)CC | 159.258 | 47.3548 | 0.2904 | 2 | 3 | 23 | 50.08 | |
CCC1=CN(N)C(=S)NC1 | CCC1=CN(N)C(=S)NC1 | true | CCC1CCC(C)C(C)C1 | S=C1NC=CCN1 | 157.242 | 45.0011 | 0.3441 | 2 | 2 | 21 | 41.29 |
NCC1=CSC(NC=N)=C1 | N=CNc1cc(CN)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 155.226 | 44.6168 | 1.22577 | 3 | 3 | 19 | 61.9 |
CN1C(=N)SC2=C1C=NO2 | Cn1c(=N)sc2oncc21 | false | CC1CC2CCCC2C1C | N=c1[nH]c2cnoc2s1 | 155.182 | 36.7117 | 0.70727 | 5 | 1 | 15 | 54.81 |
CC(C)=C1NC(=S)NC1=O | CC(C)=C1NC(=S)NC1=O | true | CC1CC(C)C(C(C)C)C1 | C=C1NC(=S)NC1=O | 156.21 | 42.2504 | 0.2846 | 2 | 2 | 18 | 41.13 |
CC1C2N1CC1=C2C=NS1 | CC1C2c3cnsc3CN12 | false | CC1C2CC3CCCC3C12 | c1nsc2c1C1CN1C2 | 152.222 | 39.86 | 1.4019 | 3 | 0 | 18 | 15.9 |
CC1=C(N2CC2)C(=N)SN1 | Cc1[nH]sc(=N)c1N1CC1 | false | CC1CCC(C)C1C1CC1 | N=c1s[nH]cc1N1CC1 | 155.226 | 41.4744 | 0.68409 | 3 | 2 | 19 | 42.65 |
CNCC1=NN(C)SC1=O | CNCc1nn(C)sc1=O | false | CCCC1CC(C)CC1C | O=c1cn[nH]s1 | 159.214 | 40.1187 | -0.4388 | 5 | 1 | 19 | 46.92 |
O=S1(=O)CCC2CON=C12 | O=S1(=O)CCC2CON=C21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCC2CON=C21 | 161.182 | 35.2808 | -0.2352 | 4 | 0 | 17 | 55.73 |
CN=C(N)C(=O)S(C)(=O)=O | CN=C(N)C(=O)S(C)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 164.186 | 37.3972 | -1.4554 | 4 | 1 | 18 | 89.59 | |
NC(=S)NNCC1CC1O | NC(=S)NNCC1CC1O | true | CC(C)CCCC1CC1C | C1CC1 | 161.23 | 42.0376 | -1.295 | 3 | 4 | 21 | 70.31 |
CC1(CC1)N1SC=CC1=N | CC1(n2sccc2=N)CC1 | false | CC1CCCC1C1(C)CC1 | N=c1ccsn1C1CC1 | 154.238 | 41.0457 | 1.53807 | 3 | 1 | 20 | 28.78 |
CNC(=N)C1=COC=C1Cl | CNC(=N)c1cocc1Cl | false | CCC(C)C1CCCC1C | c1ccoc1 | 158.588 | 39.6064 | 1.47777 | 2 | 2 | 17 | 49.02 |
CS(=O)(=O)C1CC1CC=C | C=CCC1CC1S(C)(=O)=O | false | CCCC1CC1C(C)(C)C | C1CC1 | 160.238 | 41.5528 | 0.9956 | 2 | 0 | 22 | 34.14 |
CN=C1SN2OC=CC2=N1 | CN=c1nc2ccon2s1 | false | CCC1CC2CCCC2C1 | N=c1nc2ccon2s1 | 155.182 | 36.822 | 0.5193 | 5 | 0 | 15 | 42.8 |
CN1C(CNNC1=S)C=C | C=CC1CNNC(=S)N1C | false | CCC1CCCC(C)C1C | S=C1NCCNN1 | 157.242 | 45.4844 | -0.1345 | 2 | 2 | 21 | 27.3 |
CCCC1=CSN=C1C#C | C#Cc1nscc1CCC | false | CCCC1CCCC1CC | c1cnsc1 | 151.234 | 44.044 | 2.0769 | 2 | 0 | 19 | 12.89 |
CC#CCC1=C(C)N=NS1 | CC#CCc1snnc1C | false | CCCCC1CCCC1C | c1csnn1 | 152.222 | 41.8 | 1.41232 | 3 | 0 | 18 | 25.78 |
CC(C)(CC#N)S(C)(=O)=O | CC(C)(CC#N)S(C)(=O)=O | true | CCCC(C)(C)C(C)(C)C | 161.226 | 39.1528 | 0.72328 | 3 | 0 | 21 | 57.93 | |
NS(=O)(=O)CC1=CCOC1 | NS(=O)(=O)CC1=CCOC1 | true | CC(C)(C)CC1CCCC1 | C1=CCOC1 | 163.198 | 36.8762 | -0.7685 | 3 | 1 | 19 | 69.39 |
C=C1CNC(=S)NC=NC1 | C=C1CN=CNC(=S)NC1 | false | CC1CCCCC(C)CC1 | C=C1CN=CNC(=S)NC1 | 155.226 | 46.2354 | 0.0486 | 2 | 2 | 19 | 36.42 |
CC1=C(NC=C1Cl)C1CN1 | Cc1c(Cl)c[nH]c1C1CN1 | false | CC1CCC(C2CC2)C1C | c1c[nH]c(C2CN2)c1 | 156.616 | 41.2834 | 1.62082 | 1 | 2 | 19 | 37.73 |
NC(=S)NC1CCC1C=C | C=CC1CCC1NC(N)=S | false | CCC1CCC1CC(C)C | C1CCC1 | 156.254 | 46.6301 | 0.7842 | 1 | 2 | 22 | 38.05 |
NCCN1C=CC(Cl)=C1O | NCCn1ccc(Cl)c1O | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 160.604 | 40.1612 | 0.8058 | 3 | 2 | 19 | 51.18 |
CCCN1SC(C)=NC1=O | CCCn1sc(C)nc1=O | false | CCCC1CC(C)CC1C | O=c1ncs[nH]1 | 158.226 | 41.402 | 1.02322 | 4 | 0 | 20 | 34.89 |
O=CN1CCC2=C1SC=N2 | O=CN1CCc2ncsc21 | false | CCC1CCC2CCCC12 | c1nc2c(s1)NCC2 | 154.194 | 39.228 | 0.662 | 3 | 0 | 16 | 33.2 |
CCN(O)S(=O)(=O)NC=C | C=CNS(=O)(=O)N(O)CC | false | CCCC(C)(C)C(C)CC | 166.202 | 36.419 | -0.3246 | 3 | 2 | 20 | 69.64 | |
C=CC(=N)N1SC=CC1=O | C=CC(=N)n1sccc1=O | false | CCC(C)C1CCCC1C | O=c1ccs[nH]1 | 154.194 | 41.9007 | 0.92117 | 4 | 1 | 16 | 45.85 |
COC1=NC=C(N)C=C1Cl | COc1ncc(N)cc1Cl | false | CCC1CCC(C)CC1C | c1ccncc1 | 158.588 | 40.2114 | 1.3258 | 3 | 1 | 17 | 48.14 |
OC1=C2CNC2=C(S1)C#C | C#Cc1sc(O)c2c1NC2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CN2 | 151.19 | 41.2455 | 1.3605 | 3 | 2 | 15 | 32.26 |
CCN(C)C1=NC(=O)NS1 | CCN(C)c1nc(=O)[nH]s1 | false | CCC(C)C1CCC(C)C1 | O=c1ncs[nH]1 | 159.214 | 41.6787 | 0.2875 | 4 | 1 | 19 | 48.99 |
C=CC1=C(NSC1=O)C#C | C#Cc1[nH]sc(=O)c1C=C | false | CCC1CCC(C)C1CC | O=c1cc[nH]s1 | 151.19 | 42.9657 | 1.0607 | 2 | 1 | 15 | 32.86 |
CC1=C(C=CCN)N=NS1 | Cc1snnc1C=CCN | false | CCCCC1CCCC1C | c1csnn1 | 155.226 | 42.7344 | 0.81842 | 4 | 1 | 19 | 51.8 |
CN1C(=N)OS(=O)(=O)C1=C | C=C1N(C)C(=N)OS1(=O)=O | false | CC1CC(C)(C)C(C)C1C | C=C1NC(=N)OS1(=O)=O | 162.17 | 34.6345 | -0.31583 | 4 | 1 | 16 | 70.46 |
CC1=NC2=C(N)SC=C2O1 | Cc1nc2c(N)scc2o1 | false | CC1CC2CCC(C)C2C1 | c1nc2cscc2o1 | 154.194 | 41.0354 | 1.77992 | 4 | 1 | 16 | 52.05 |
CC1CN1C1=CSC(C)=N1 | Cc1nc(N2CC2C)cs1 | false | CC1CCC(C2CC2C)C1 | c1nc(N2CC2)cs1 | 154.238 | 43.659 | 1.66002 | 3 | 0 | 20 | 15.9 |
NC1=CS(=O)(=O)N=C1C=O | NC1=CS(=O)(=O)N=C1C=O | true | CCC1CC(C)(C)CC1C | O=S1(=O)C=CC=N1 | 160.154 | 34.6892 | -1.2302 | 4 | 1 | 14 | 89.59 |
CC1=CC(=C)NS(=O)(=O)C1 | C=C1C=C(C)CS(=O)(=O)N1 | false | CC1CC(C)CC(C)(C)C1 | C=C1C=CCS(=O)(=O)N1 | 159.21 | 39.8195 | 0.3794 | 2 | 1 | 19 | 46.17 |
C=CCN1CC(=C)NC1=S | C=CCN1CC(=C)NC1=S | true | CCCC1CC(C)CC1C | C=C1CNC(=S)N1 | 154.238 | 46.6437 | 0.8762 | 1 | 1 | 20 | 15.27 |
NN=C(CS(O)(=O)=O)C=C | C=CC(CS(=O)(=O)O)=NN | false | CCC(CC)CC(C)(C)C | 164.186 | 38.235 | -0.6251 | 4 | 2 | 18 | 92.75 | |
O=CC=CC1=CC(=O)NS1 | O=CC=Cc1cc(=O)[nH]s1 | false | CCCCC1CCC(C)C1 | O=c1ccs[nH]1 | 155.178 | 40.0377 | 0.6485 | 3 | 1 | 15 | 49.93 |
O=CC1NCC2=C1C=CS2 | O=CC1NCc2sccc21 | false | CCC1CCC2CCCC12 | c1cc2c(s1)CNC2 | 153.206 | 39.9637 | 1.0913 | 3 | 1 | 17 | 29.1 |
CC1=C(Cl)C=C(CCN)O1 | Cc1oc(CCN)cc1Cl | false | CCCC1CC(C)C(C)C1 | c1ccoc1 | 159.616 | 41.2134 | 1.74262 | 2 | 1 | 20 | 39.16 |
OC1=CN=CC(Cl)=C1C#N | N#Cc1c(O)cncc1Cl | false | CCC1C(C)CCCC1C | c1ccncc1 | 154.556 | 35.6268 | 1.31228 | 3 | 1 | 13 | 56.91 |
N=C1SN=C2COC=CN12 | N=c1snc2n1C=COC2 | false | CC1CCC2CCCCC12 | N=c1snc2n1C=COC2 | 155.182 | 36.0777 | 0.38247 | 5 | 1 | 15 | 50.9 |
CC1(C)C2OC2CS1(=O)=O | CC1(C)C2OC2CS1(=O)=O | true | CC1(C)CC2CC2C1(C)C | O=S1(=O)CC2OC2C1 | 162.21 | 36.5268 | -0.0392 | 3 | 0 | 20 | 46.67 |
ClC1=CSC(NCC#N)=C1 | N#CCNc1cc(Cl)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 172.64 | 43.4317 | 2.33698 | 3 | 1 | 15 | 35.82 |
CC1C(C)C1(N)S(O)(=O)=O | CC1C(C)C1(N)S(=O)(=O)O | false | CC1C(C)C1(C)C(C)(C)C | C1CC1 | 165.214 | 36.795 | -0.185 | 3 | 2 | 21 | 80.39 |
CC1C(C)C1C1=NN=CS1 | CC1C(C)C1c1nncs1 | false | CC1C(C)C1C1CCCC1 | c1nnc(C2CC2)s1 | 154.238 | 40.978 | 1.9075 | 3 | 0 | 20 | 25.78 |
CC1CS(=O)(=O)C(C)=CN1 | CC1=CNC(C)CS1(=O)=O | false | CC1CCC(C)C(C)(C)C1 | O=S1(=O)C=CNCC1 | 161.226 | 40.1415 | 0.2542 | 3 | 1 | 21 | 46.17 |
CC(C)C1=C(Cl)C=NN1N | CC(C)c1c(Cl)cnn1N | false | CC(C)C1C(C)CCC1C | c1cn[nH]c1 | 159.62 | 41.4764 | 1.3737 | 3 | 1 | 20 | 43.84 |
CC1=CSC(CC2CO2)=C1 | Cc1csc(CC2CO2)c1 | false | CC1CCC(CC2CC2)C1 | c1csc(CC2CO2)c1 | 154.234 | 42.5 | 1.99782 | 2 | 0 | 20 | 12.53 |
CNC1=CSN(OC)C1=N | CNc1csn(OC)c1=N | false | CCC1CCC(CC)C1C | N=c1ccs[nH]1 | 159.214 | 40.2144 | 0.12917 | 5 | 2 | 19 | 50.04 |
CCNN=C1SC=C(C)S1 | CCNN=c1scc(C)s1 | false | CCCCC1CCC(C)C1 | N=c1sccs1 | 174.294 | 46.1727 | 1.54322 | 4 | 1 | 20 | 24.39 |
CC=COC1COS1(=O)=O | CC=COC1COS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCO1 | 164.182 | 34.5588 | 0.2227 | 4 | 0 | 18 | 52.6 |
CCCCN=C1NC=CS1 | CCCCN=c1[nH]ccs1 | false | CCCCCC1CCCC1 | N=c1[nH]ccs1 | 156.254 | 44.0077 | 1.777 | 2 | 1 | 22 | 28.15 |
CC(=C)N1SC(C=N1)=NO | C=C(C)n1ncc(=NO)s1 | false | CCC1CCC(C(C)C)C1 | N=c1cn[nH]s1 | 157.198 | 38.4575 | 0.7251 | 5 | 1 | 17 | 50.41 |
N=C1CC2=CSN=C2ON1 | N=C1Cc2csnc2ON1 | false | CC1CCC2CCCC2C1 | N=C1Cc2csnc2ON1 | 155.182 | 37.3084 | 0.55987 | 4 | 2 | 15 | 58 |
CCC(=NN)C1=CN=CS1 | CCC(=NN)c1cncs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 155.226 | 43.1294 | 1.2159 | 4 | 1 | 19 | 51.27 |
CC=C1CCN(C)S1(=O)=O | CC=C1CCN(C)S1(=O)=O | true | CCC1CCC(C)C1(C)C | C=C1CCNS1(=O)=O | 161.226 | 39.9238 | 0.5555 | 2 | 0 | 21 | 37.38 |
S1C=C2N3N=CC=C3C2=C1 | c1cc2n(n1)-c1cscc1-2 | false | C1CC2C(C1)C1CCCC21 | c1cc2n(n1)-c1cscc1-2 | 148.19 | 40.435 | 1.9142 | 3 | 0 | 14 | 17.82 |
CC(C)=CCS(=O)(=O)C=O | CC(C)=CCS(=O)(=O)C=O | true | CCC(C)(C)CCC(C)C | 162.21 | 39.9683 | 0.5576 | 3 | 0 | 20 | 51.21 | |
CC1CON=C2SC=CN12 | CC1CON=C2SC=CN21 | false | CC1CCCC2CCCC12 | C1=CN2CCON=C2S1 | 156.21 | 41.419 | 1.1961 | 4 | 0 | 18 | 24.83 |
O=S1(=O)C=CNC2CNC12 | O=S1(=O)C=CNC2CNC21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)C=CNC2CNC21 | 160.198 | 36.7742 | -1.2265 | 4 | 2 | 18 | 58.2 |
CN1C=NS(=O)(=O)CC1=N | CN1C=NS(=O)(=O)CC1=N | true | CC1CCC(C)(C)CC1C | N=C1CS(=O)(=O)N=CN1 | 161.186 | 37.7685 | -0.73283 | 3 | 1 | 17 | 73.59 |
CCC1=C(O)C(C=C)=CS1 | C=Cc1csc(CC)c1O | false | CCC1CCC(CC)C1C | c1ccsc1 | 154.234 | 45.4528 | 2.6591 | 2 | 1 | 20 | 20.23 |
CCC1CC1C1=NSC=C1 | CCC1CC1c1ccsn1 | false | CCC1CC1C1CCCC1 | c1cc(C2CC2)ns1 | 153.25 | 43.253 | 2.6566 | 2 | 0 | 21 | 12.89 |
OC1=C(SC=N1)C1COC1 | Oc1ncsc1C1COC1 | false | CC1CCCC1C1CCC1 | c1ncc(C2COC2)s1 | 157.194 | 37.3388 | 0.9625 | 4 | 1 | 17 | 42.35 |
CCC=C(C)CS(C)(=O)=O | CCC=C(C)CS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 162.254 | 43.7588 | 1.3873 | 2 | 0 | 24 | 34.14 | |
CCOS(=O)(=O)C1(C)CC1 | CCOS(=O)(=O)C1(C)CC1 | true | CCCC(C)(C)C1(C)CC1 | C1CC1 | 164.226 | 38.1848 | 0.9052 | 3 | 0 | 22 | 43.37 |
NC1C2OC2C2=C1N=CS2 | NC1c2ncsc2C2OC12 | false | CC1C2CCCC2C2CC12 | c1nc2c(s1)C1OC1C2 | 154.194 | 36.6564 | 0.5964 | 4 | 1 | 16 | 51.44 |
CC1CC(C)=NN1C(N)=S | CC1=NN(C(N)=S)C(C)C1 | false | CC1CC(C)C(C(C)C)C1 | C1=NNCC1 | 157.242 | 45.8124 | 0.7001 | 2 | 1 | 21 | 41.62 |
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