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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCN1CC2=NSC(C)=C12 | CCN1Cc2nsc(C)c21 | false | CCC1CC2CCC(C)C12 | c1snc2c1NC2 | 154.238 | 43.575 | 1.79142 | 3 | 0 | 20 | 16.13 |
NC(CC#C)=CS(N)(=O)=O | C#CCC(N)=CS(N)(=O)=O | false | CCCC(C)CC(C)(C)C | 160.198 | 38.8276 | -0.9017 | 3 | 2 | 18 | 86.18 | |
CC1CN(C)C=NS1(=O)=O | CC1CN(C)C=NS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)CCNC=N1 | 162.214 | 39.5038 | -0.3216 | 3 | 0 | 20 | 49.74 |
COC1=C(C)N(N)C(=N)S1 | COc1sc(=N)n(N)c1C | false | CCC1CC(C)C(C)C1C | N=c1[nH]ccs1 | 159.214 | 39.6031 | 0.05989 | 5 | 2 | 19 | 64.03 |
CC(O)C(C)=CS(C)(=O)=O | CC(=CS(C)(=O)=O)C(C)O | false | CC(C)C(C)CC(C)(C)C | 164.226 | 40.2816 | 0.3156 | 3 | 1 | 22 | 54.37 | |
CN1CC1(C)S(=O)(=O)C#C | C#CS(=O)(=O)C1(C)CN1C | false | CCC(C)(C)C1(C)CC1C | C1CN1 | 159.21 | 38.7878 | -0.3465 | 3 | 0 | 19 | 37.15 |
CC(C#N)S(=O)(=O)CCO | CC(C#N)S(=O)(=O)CCO | true | CCCC(C)(C)C(C)CC | 163.198 | 35.9476 | -0.69442 | 4 | 1 | 19 | 78.16 | |
CNC1=C(SC=N1)C1CO1 | CNc1ncsc1C1CO1 | false | CCC1CCCC1C1CC1 | c1ncc(C2CO2)s1 | 156.21 | 40.3537 | 1.2561 | 4 | 1 | 18 | 37.45 |
C=CC1=NC2=C(O1)N=CS2 | C=Cc1nc2scnc2o1 | false | CCC1CC2CCCC2C1 | c1nc2scnc2o1 | 152.178 | 39.772 | 1.9273 | 4 | 0 | 14 | 38.92 |
CC(NC(=S)NN=C)C=O | C=NNC(=S)NC(C)C=O | false | CCCC(C)CC(C)CC | 159.214 | 43.9444 | -0.3465 | 3 | 2 | 19 | 53.49 | |
OC1=CSC2=C1C(=C)C=C2 | C=C1C=Cc2scc(O)c21 | false | CC1CCC2CCC(C)C12 | C=C1C=Cc2sccc21 | 150.202 | 44.0518 | 2.4937 | 2 | 1 | 16 | 20.23 |
COC(NS(C)(=O)=O)=NC | CN=C(NS(C)(=O)=O)OC | false | CCC(CC)CC(C)(C)C | 166.202 | 38.3475 | -0.8322 | 4 | 1 | 20 | 67.76 | |
OC1CC1OC1=CN=CS1 | OC1CC1Oc1cncs1 | false | CC1CC1CC1CCCC1 | c1ncc(OC2CC2)s1 | 157.194 | 37.1538 | 0.6551 | 4 | 1 | 17 | 42.35 |
O=CC=COC1=CC=CS1 | O=CC=COc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 154.19 | 40.151 | 1.8395 | 3 | 0 | 16 | 26.3 |
CCC1CNNC(=S)N1O | CCC1CNNC(=S)N1O | true | CCC1CCCC(C)C1C | S=C1NCCNN1 | 161.23 | 41.4409 | -0.1511 | 3 | 3 | 21 | 47.53 |
CC1CC(=NO)S(=O)(=O)C1 | CC1CC(=NO)S(=O)(=O)C1 | true | CCC1CC(C)CC1(C)C | N=C1CCCS1(=O)=O | 163.198 | 36.7893 | 0.2287 | 4 | 1 | 19 | 66.73 |
C=C1CCC(=C)NC(=S)N1 | C=C1CCC(=C)NC(=S)N1 | true | CC1CCC(C)CC(C)C1 | C=C1CCC(=C)NC(=S)N1 | 154.238 | 46.3834 | 1.2717 | 1 | 2 | 20 | 24.06 |
OC(CC1=NSC=N1)C#C | C#CC(O)Cc1ncsn1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 154.194 | 38.4528 | 0.0747 | 4 | 1 | 16 | 46.01 |
ClC1=C(SN=C1)C#CC=O | O=CC#Cc1sncc1Cl | false | CCCCC1CCCC1C | c1cnsc1 | 171.608 | 40.066 | 1.3469 | 3 | 0 | 12 | 29.96 |
CC1=CC2=C(N)SN=C2O1 | Cc1cc2c(N)snc2o1 | false | CC1CC2CCC(C)C2C1 | c1cc2csnc2o1 | 154.194 | 41.0354 | 1.77992 | 4 | 1 | 16 | 52.05 |
OC1=CSC2=C1C=NC2=O | O=C1N=Cc2c(O)csc21 | false | CC1CCC2C(C)CCC12 | O=C1N=Cc2ccsc21 | 153.162 | 37.9083 | 1.0264 | 3 | 1 | 13 | 49.66 |
CC(=C)CNC1=NSC=N1 | C=C(C)CNc1ncsn1 | false | CC(C)CCC1CCCC1 | c1ncsn1 | 155.226 | 43.2127 | 1.5261 | 4 | 1 | 19 | 37.81 |
N=C1NC(=S)NCC11CO1 | N=C1NC(=S)NCC12CO2 | false | CC1CCC2(CC2)C(C)C1 | N=C1NC(=S)NCC12CO2 | 157.198 | 40.1461 | -0.78963 | 3 | 3 | 17 | 60.44 |
CNNS(=O)(=O)CCC#C | C#CCCS(=O)(=O)NNC | false | CCCCC(C)(C)CCC | 162.214 | 39.4322 | -0.9365 | 3 | 2 | 20 | 58.2 | |
OC1CCC1C1=CN=CS1 | OC1CCC1c1cncs1 | false | CC1CCC1C1CCCC1 | c1ncc(C2CCC2)s1 | 155.222 | 40.0958 | 1.3814 | 3 | 1 | 19 | 33.12 |
CCNCCS(=O)(=O)C=O | CCNCCS(=O)(=O)C=O | true | CCCCCC(C)(C)CC | 165.214 | 39.081 | -0.7991 | 4 | 1 | 21 | 63.24 | |
ClC1=CC(=O)OC(C=C)=C1 | C=Cc1cc(Cl)cc(=O)o1 | false | CCC1CC(C)CC(C)C1 | O=c1cccco1 | 156.568 | 40.079 | 1.9362 | 2 | 0 | 15 | 30.21 |
CCOC1=C(CC)N=CS1 | CCOc1scnc1CC | false | CCCC1CCCC1CC | c1cscn1 | 157.238 | 42.661 | 2.1042 | 3 | 0 | 21 | 22.12 |
OC1CC2=C(N=CS2)C1=C | C=C1c2ncsc2CC1O | false | CC1CC2CCCC2C1C | C=C1CCc2scnc21 | 153.206 | 40.8588 | 1.0733 | 3 | 1 | 17 | 33.12 |
COC1=CC2=C(C1)C=NS2 | COC1=Cc2sncc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2sncc2C1 | 153.206 | 40.804 | 1.6865 | 3 | 0 | 17 | 22.12 |
C1ON=CC2=CSC=C2O1 | C1=NOCOc2cscc21 | false | C1CCC2CCCC2CC1 | C1=NOCOc2cscc21 | 155.178 | 38.493 | 1.4485 | 4 | 0 | 15 | 30.82 |
NC1=NSC(=C1)C(=C)C#N | C=C(C#N)c1cc(N)ns1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 151.194 | 41.1734 | 1.26208 | 4 | 1 | 15 | 62.7 |
CNC1=C(CO)C=C(O)S1 | CNc1sc(O)cc1CO | false | CCC1CC(C)CC1CC | c1ccsc1 | 159.21 | 41.4533 | 0.9877 | 4 | 3 | 19 | 52.49 |
CS(=O)(=O)C1=CC=CC=C1 | CS(=O)(=O)c1ccccc1 | false | CC(C)(C)C1CCCCC1 | c1ccccc1 | 156.206 | 39.5518 | 1.0901 | 2 | 0 | 18 | 34.14 |
CC1=CSC2=C1C(C)=NO2 | Cc1csc2onc(C)c12 | false | CC1CCC2CCC(C)C12 | c1cc2cnoc2s1 | 153.206 | 41.36 | 2.50614 | 3 | 0 | 17 | 26.03 |
O=CC1=C(SC=N1)C1CO1 | O=Cc1ncsc1C1CO1 | false | CCC1CCCC1C1CC1 | c1ncc(C2CO2)s1 | 155.178 | 36.1945 | 1.0269 | 4 | 0 | 15 | 42.49 |
NCC(=C)N1SC(=O)N=C1 | C=C(CN)n1cnc(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1nc[nH]s1 | 157.198 | 40.7584 | -0.2658 | 5 | 1 | 17 | 60.91 |
OCC1=CSC(C#C)=C1Cl | C#Cc1scc(CO)c1Cl | false | CCC1CCC(CC)C1C | c1ccsc1 | 172.636 | 43.1868 | 1.8751 | 2 | 1 | 15 | 20.23 |
NCCOC1=CSC(=N)N1 | N=c1[nH]c(OCCN)cs1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 159.214 | 39.0738 | -0.10683 | 4 | 3 | 19 | 74.89 |
C=CC1CONC(=S)NN1 | C=CC1CONC(=S)NN1 | true | CCC1CCCC(C)CC1 | S=C1NNCCON1 | 159.214 | 41.9421 | -0.5451 | 3 | 3 | 19 | 45.32 |
CC1C(C)=CC2=C1SC=N2 | CC1=Cc2ncsc2C1C | false | CC1CC2CCCC2C1C | C1=Cc2ncsc2C1 | 151.234 | 44.18 | 2.6635 | 2 | 0 | 19 | 12.89 |
OCC1=CSC(CC#C)=C1 | C#CCc1cc(CO)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 152.218 | 42.7788 | 1.4161 | 2 | 1 | 18 | 20.23 |
NCC#CC1=C(O)SC=C1 | NCC#Cc1ccsc1O | false | CCCCC1CCCC1C | c1ccsc1 | 153.206 | 41.9162 | 0.7639 | 3 | 2 | 17 | 46.25 |
CC1=NN=C(CON=C)S1 | C=NOCc1nnc(C)s1 | false | CCCCC1CCC(C)C1 | c1nncs1 | 157.198 | 38.984 | 0.97872 | 5 | 0 | 17 | 47.37 |
ClC1=C(NC=C1)C(=C)C#N | C=C(C#N)c1[nH]ccc1Cl | false | CCC(C)C1CCCC1C | c1cc[nH]c1 | 152.584 | 40.4497 | 2.20488 | 1 | 1 | 15 | 39.58 |
CC=COC(C)S(O)(=O)=O | CC=COC(C)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 166.198 | 36.9096 | 0.7704 | 3 | 1 | 20 | 63.6 | |
CC1CN(C=O)C(=S)N1C | CC1CN(C=O)C(=S)N1C | true | CCC1CC(C)C(C)C1C | S=C1NCCN1 | 158.226 | 42.593 | 0.0636 | 2 | 0 | 20 | 23.55 |
CC1CC2=CC(Cl)=C(N)N12 | CC1Cc2cc(Cl)c(N)n21 | false | CC1CC2CC(C)C2C1C | c1cc2n(c1)CC2 | 156.616 | 42.2694 | 1.8408 | 2 | 1 | 19 | 30.95 |
NS(=O)(=O)CC1=NOCC1 | NS(=O)(=O)CC1=NOCC1 | true | CC(C)(C)CC1CCCC1 | C1=NOCC1 | 164.186 | 35.9782 | -0.9488 | 4 | 1 | 18 | 81.75 |
CC(=C)N1SC(C)=CC1=N | C=C(C)n1sc(C)cc1=N | false | CC1CC(C)C(C(C)C)C1 | N=c1ccs[nH]1 | 154.238 | 43.9047 | 1.82809 | 3 | 1 | 20 | 28.78 |
CC1=CS(=O)(=O)OCCN1 | CC1=CS(=O)(=O)OCCN1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CNCCO1 | 163.198 | 36.6315 | -0.2027 | 4 | 1 | 19 | 55.4 |
CCC1=CC(=NS1)C(N)=N | CCc1cc(C(=N)N)ns1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 155.226 | 42.5081 | 0.98957 | 3 | 2 | 19 | 62.76 |
NC1CCOC2=CSC=C12 | NC1CCOc2cscc21 | false | CC1CCCC2CCCC12 | c1scc2c1CCCO2 | 155.222 | 41.3594 | 1.5304 | 3 | 1 | 19 | 35.25 |
NC1COC2=C1OC=C2Cl | NC1COc2c(Cl)coc21 | false | CC1CCC2C(C)CCC12 | c1cc2c(o1)CCO2 | 159.572 | 36.1414 | 1.3252 | 3 | 1 | 16 | 48.39 |
NCC1=CSC(=N1)[N+]([O-])=O | NCc1csc([N+](=O)[O-])n1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 159.17 | 36.6598 | 0.51 | 5 | 1 | 15 | 82.05 |
NC1C2NC1C1=C2SC=C1 | NC1C2NC1c1sccc12 | false | CC1C2CC1C1CCCC21 | c1cc2c(s1)C1CC2N1 | 152.222 | 40.9121 | 0.7744 | 3 | 2 | 18 | 38.05 |
OCC#CCS(=O)(=O)C#C | C#CS(=O)(=O)CC#CCO | false | CCCCCC(C)(C)CC | 158.178 | 37.4816 | -1.0124 | 3 | 1 | 16 | 54.37 | |
CC1C(C#C)N(N)S1(=O)=O | C#CC1C(C)S(=O)(=O)N1N | false | CCC1C(C)C(C)(C)C1C | O=S1(=O)CCN1 | 160.198 | 37.0292 | -1.1042 | 3 | 1 | 18 | 63.4 |
NC(=S)NCC=CC1CN1 | NC(=S)NCC=CC1CN1 | true | CC(C)CCCCC1CC1 | C1CN1 | 157.242 | 45.7188 | -0.6524 | 2 | 3 | 21 | 59.99 |
OC1=CC(CCC=C)=CS1 | C=CCCc1csc(O)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 154.234 | 44.5018 | 2.5723 | 2 | 1 | 20 | 20.23 |
CC1NC(=S)NC1CCN | CC1NC(=S)NC1CCN | true | CCCC1CC(C)CC1C | S=C1NCCN1 | 159.258 | 45.7908 | -0.43 | 2 | 3 | 23 | 50.08 |
CC1CC2=C(C1)C(C)=NS2 | Cc1nsc2c1CC(C)C2 | false | CC1CC2CCC(C)C2C1 | c1nsc2c1CCC2 | 153.25 | 43.423 | 2.18622 | 2 | 0 | 21 | 12.89 |
ON1SN=CC1=NCC#C | C#CCN=c1cnsn1O | false | CCCCC1CCCC1C | N=c1cns[nH]1 | 155.182 | 36.5515 | -0.2842 | 5 | 1 | 15 | 50.41 |
CON1C(=N)SC(C)=C1C | COn1c(C)c(C)sc1=N | false | CCC1C(C)CC(C)C1C | N=c1[nH]ccs1 | 158.226 | 40.1417 | 0.70431 | 4 | 1 | 20 | 38.01 |
OC1CC(NN=C)S1(=O)=O | C=NNC1CC(O)S1(=O)=O | false | CCCC1CC(C)C1(C)C | O=S1(=O)CCC1 | 164.186 | 36.0163 | -1.3454 | 5 | 2 | 18 | 78.76 |
CC=CC1=C(O)C=C(C)S1 | CC=Cc1sc(C)cc1O | false | CCCC1CC(C)CC1C | c1ccsc1 | 154.234 | 45.4288 | 2.79522 | 2 | 1 | 20 | 20.23 |
CC#CC1=C(C)SC=C1C | CC#Cc1c(C)csc1C | false | CCCC1C(C)CCC1C | c1ccsc1 | 150.246 | 46.345 | 2.73634 | 1 | 0 | 20 | 0 |
CC(=O)C1=NC=C(S1)C=C | C=Cc1cnc(C(C)=O)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 153.206 | 42.2095 | 1.9887 | 3 | 0 | 17 | 29.96 |
NCC=CS(=O)(=O)N1CC1 | NCC=CS(=O)(=O)N1CC1 | true | CCCCC(C)(C)C1CC1 | C1CN1 | 162.214 | 38.6872 | -0.8958 | 3 | 1 | 20 | 63.17 |
COC(=C)CC1=CN=CS1 | C=C(Cc1cncs1)OC | false | CCC(C)CC1CCCC1 | c1cscn1 | 155.222 | 41.967 | 1.8457 | 3 | 0 | 19 | 22.12 |
CCC(CC)C1=NSN=N1 | CCC(CC)c1nnsn1 | false | CCC(CC)C1CCCC1 | c1nnsn1 | 157.242 | 41.027 | 1.8367 | 4 | 0 | 21 | 38.67 |
CC1=C(O)C2=C(COC2)S1 | Cc1sc2c(c1O)COC2 | false | CC1CC2CCCC2C1C | c1cc2c(s1)COC2 | 156.206 | 39.2138 | 1.79232 | 3 | 1 | 18 | 29.46 |
CC1OC1C1=C(Cl)C=NN1 | CC1OC1c1[nH]ncc1Cl | false | CC1CCCC1C1CC1C | c1cc(C2CO2)[nH]n1 | 158.588 | 36.8857 | 1.5229 | 2 | 1 | 17 | 41.21 |
CC1=CC2=C(CO1)SN=N2 | CC1=Cc2nnsc2CO1 | false | CC1CCC2CCCC2C1 | C1=Cc2nnsc2CO1 | 154.194 | 38.349 | 1.4291 | 4 | 0 | 16 | 35.01 |
CN(C1CC1N)S(N)(=O)=O | CN(C1CC1N)S(N)(=O)=O | true | CC1CC1C(C)C(C)(C)C | C1CC1 | 165.218 | 37.2506 | -1.7787 | 3 | 2 | 21 | 89.42 |
COC1=CSC(N1)=NN=C | C=NN=c1[nH]c(OC)cs1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 157.198 | 40.3337 | 0.6011 | 4 | 1 | 17 | 49.74 |
CCC=C1NC(=S)NC1=N | CCC=C1NC(=S)NC1=N | true | CCCC1CC(C)CC1C | C=C1NC(=S)NC1=N | 155.226 | 44.9701 | 0.73527 | 2 | 3 | 19 | 47.91 |
CN(C(C=O)C#C)C(N)=S | C#CC(C=O)N(C)C(N)=S | false | CCC(CC)C(C)C(C)C | 156.21 | 43.2334 | -0.6375 | 2 | 1 | 18 | 46.33 | |
CC(N)C1=C(SC=C1)C=C | C=Cc1sccc1C(C)N | false | CCC1CCCC1C(C)C | c1ccsc1 | 153.25 | 47.0124 | 2.4108 | 2 | 1 | 21 | 26.02 |
CC1(O)C=CS(=O)(=O)C1O | CC1(O)C=CS(=O)(=O)C1O | true | CC1C(C)(C)CCC1(C)C | O=S1(=O)C=CCC1 | 164.182 | 34.6904 | -1.0021 | 4 | 2 | 18 | 74.6 |
CC1=C2C(CC2=CS1)C=O | Cc1scc2c1C(C=O)C2 | false | CCC1CC2CCC(C)C12 | c1scc2c1CC2 | 152.218 | 41.565 | 1.89512 | 2 | 0 | 18 | 17.07 |
CC1=NN2OC=NC2=C1Cl | Cc1nn2ocnc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2ncon2n1 | 157.56 | 35 | 1.28412 | 4 | 0 | 14 | 43.33 |
C=C1CCC2=C1NSC2=O | C=C1CCc2c1[nH]sc2=O | false | CC1CCC2C(C)CCC12 | C=C1CCc2c1[nH]sc2=O | 153.206 | 42.2947 | 1.3958 | 2 | 1 | 17 | 32.86 |
NC1=CC=C(S1)C1CCC1 | Nc1ccc(C2CCC2)s1 | false | CC1CCC(C2CCC2)C1 | c1csc(C2CCC2)c1 | 153.25 | 45.3234 | 2.5978 | 2 | 1 | 21 | 26.02 |
CC1=C2C3CC(N3)C2=NS1 | Cc1snc2c1C1CC2N1 | false | CC1CCC2C3CC(C3)C12 | c1snc2c1C1CC2N1 | 152.222 | 40.0857 | 1.54062 | 3 | 1 | 18 | 24.92 |
COC(C)=C(C)S(O)(=O)=O | COC(C)=C(C)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 166.198 | 36.9316 | 0.772 | 3 | 1 | 20 | 63.6 | |
CC1=CC(C2CO2)=C(O)S1 | Cc1cc(C2CO2)c(O)s1 | false | CC1CC(C)C(C2CC2)C1 | c1cc(C2CO2)cs1 | 156.206 | 39.4138 | 1.83342 | 3 | 1 | 18 | 32.76 |
CCC1=CC(=NS1)C(O)=O | CCc1cc(C(=O)O)ns1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 157.194 | 38.4513 | 1.4037 | 3 | 1 | 17 | 50.19 |
C1OC2CC3=CSC=C3C12 | c1scc2c1CC1OCC21 | false | C1CC2CC3CCC3C2C1 | c1scc2c1CC1OCC21 | 152.218 | 40.504 | 1.7866 | 2 | 0 | 18 | 9.23 |
C(CC1=CC=CS1)C1CO1 | c1csc(CCC2CO2)c1 | false | C1CCC(CCC2CC2)C1 | c1csc(CCC2CO2)c1 | 154.234 | 42.38 | 2.0795 | 2 | 0 | 20 | 12.53 |
O=S1(=O)CN2C3CCC1C23 | O=S1(=O)CN2C3CCC1C32 | false | CC1(C)CC2C3CCC1C32 | O=S1(=O)CN2C3CCC1C32 | 159.21 | 36.2238 | -0.4125 | 3 | 0 | 19 | 37.15 |
NCC1(O)CNS(=O)(=O)C1 | NCC1(O)CNS(=O)(=O)C1 | true | CCC1(C)CCC(C)(C)C1 | O=S1(=O)CCCN1 | 166.202 | 35.7937 | -2.3908 | 4 | 3 | 20 | 92.42 |
NNS(=O)(=O)C1CC=CC1 | NNS(=O)(=O)C1CC=CC1 | true | CCC(C)(C)C1CCCC1 | C1=CCCC1 | 162.214 | 38.4049 | -0.5019 | 3 | 2 | 20 | 72.19 |
NN=CCC1=CSC=C1O | NN=CCc1cscc1O | false | CCCCC1CCCC1C | c1ccsc1 | 156.21 | 42.3672 | 0.9407 | 4 | 2 | 18 | 58.61 |
CNC1=CC2=C(SN=C2)S1 | CNc1cc2cnsc2s1 | false | CCC1CC2CCCC2C1 | c1cc2cnsc2s1 | 170.262 | 47.0437 | 2.3995 | 4 | 1 | 16 | 24.92 |
CC(=C)N=CNC(=S)NO | C=C(C)N=CNC(=S)NO | false | CCC(C)CCCC(C)C | 159.214 | 43.9619 | 0.4016 | 3 | 3 | 19 | 56.65 | |
C=CC1=CS(=O)(=O)NNC1 | C=CC1=CS(=O)(=O)NNC1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCNN1 | 160.198 | 38.3382 | -0.5061 | 3 | 2 | 18 | 58.2 |
CCC(=C)S(=O)(=O)ON=C | C=NOS(=O)(=O)C(=C)CC | false | CCCC(C)(C)C(C)CC | 163.198 | 38.9848 | 0.8721 | 4 | 0 | 19 | 55.73 | |
CC#CC1=C(SC=N1)C#C | C#Cc1scnc1C#CC | false | CCCC1CCCC1CC | c1cscn1 | 147.202 | 42.601 | 1.4958 | 2 | 0 | 15 | 12.89 |
O=CCC1CCNS1(=O)=O | O=CCC1CCNS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCCN1 | 163.198 | 36.0085 | -0.7329 | 3 | 1 | 19 | 63.24 |
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