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=S1(=O)COCOCC=C1 | O=S1(=O)C=CCOCOC1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=CCOCOC1 | 164.182 | 34.8308 | -0.1233 | 4 | 0 | 18 | 52.6 |
OC1C(CS1(=O)=O)N1CC1 | O=S1(=O)CC(N2CC2)C1O | false | CC1C(C2CC2)CC1(C)C | O=S1(=O)CC(N2CC2)C1 | 163.198 | 35.1546 | -1.5826 | 4 | 1 | 19 | 57.38 |
COS(=O)(=O)NCC1CN1 | COS(=O)(=O)NCC1CN1 | true | CCC(C)(C)CCC1CC1 | C1CN1 | 166.202 | 35.7222 | -1.561 | 4 | 2 | 20 | 77.34 |
CC(C)(C)C1=C(N)SN=N1 | CC(C)(C)c1nnsc1N | false | CC1CCCC1C(C)(C)C | c1csnn1 | 157.242 | 43.0214 | 1.4178 | 4 | 1 | 21 | 51.8 |
CN(C=O)C1=CN=C(N)S1 | CN(C=O)c1cnc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.198 | 40.9934 | 0.3179 | 4 | 1 | 17 | 59.22 |
CC(C)NN1C=CSC1=O | CC(C)Nn1ccsc1=O | false | CC(C)CC1CCCC1C | O=c1[nH]ccs1 | 158.226 | 43.0757 | 0.8617 | 4 | 1 | 20 | 34.03 |
CC=CC=CC1=NSC=N1 | CC=CC=Cc1ncsn1 | false | CCCCCC1CCCC1 | c1ncsn1 | 152.222 | 43.757 | 2.1274 | 3 | 0 | 18 | 25.78 |
C#CC1CN=C2N=CSN12 | C#CC1CN=C2N=CSN21 | false | CCC1CCC2CCCC12 | C1=NC2=NCCN2S1 | 151.194 | 42.845 | 0.3499 | 4 | 0 | 15 | 27.96 |
CC(=C)CC1=C(C)SC=C1 | C=C(C)Cc1ccsc1C | false | CC(C)CC1CCCC1C | c1ccsc1 | 152.262 | 47.574 | 3.17512 | 1 | 0 | 22 | 0 |
NC(CC1=CSN=N1)C#C | C#CC(N)Cc1csnn1 | false | CCC(C)CC1CCCC1 | c1csnn1 | 153.21 | 40.4214 | 0.0411 | 4 | 1 | 17 | 51.8 |
OC1=CC(=N)C(Cl)=CC=C1 | N=c1cc(O)cccc1Cl | false | CC1CCCC(C)C(C)C1 | N=c1cccccc1 | 155.584 | 38.9715 | 1.52507 | 2 | 2 | 16 | 44.08 |
CC(NCC#N)S(C)(=O)=O | CC(NCC#N)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 162.214 | 37.9215 | -0.50982 | 4 | 1 | 20 | 69.96 | |
CC1C(O)S(=O)(=O)N1C=N | CC1C(O)S(=O)(=O)N1C=N | true | CCC1C(C)C(C)C1(C)C | O=S1(=O)CCN1 | 164.186 | 35.0113 | -1.05423 | 4 | 2 | 18 | 81.46 |
CC12CC1N=C1SC=CN21 | CC12CC1N=C1SC=CN12 | false | CC12CC1CC1CCCC12 | C1=CN2C(=NC3CC32)S1 | 152.222 | 42.815 | 1.407 | 3 | 0 | 18 | 15.6 |
O=S1(=O)CC(CC#N)=CO1 | N#CCC1=COS(=O)(=O)C1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=CO1 | 159.166 | 33.1848 | 0.14398 | 4 | 0 | 15 | 67.16 |
CC1=CSC(N)=C1OC=C | C=COc1c(C)csc1N | false | CCCC1C(C)CCC1C | c1ccsc1 | 155.222 | 44.2934 | 2.16102 | 3 | 1 | 19 | 35.25 |
CCCC(C)N(O)C(N)=S | CCCC(C)N(O)C(N)=S | true | CCCC(C)C(C)C(C)C | 162.258 | 44.7809 | 1.1098 | 2 | 2 | 24 | 49.49 | |
O=S1(=O)CC2(CN2)CC=C1 | O=S1(=O)C=CCC2(CN2)C1 | false | CC1(C)CCCC2(CC2)C1 | O=S1(=O)C=CCC2(CN2)C1 | 159.21 | 38.2775 | -0.3394 | 3 | 1 | 19 | 56.08 |
CC1=C(SC(=O)N1)[N+]([O-])=O | Cc1[nH]c(=O)sc1[N+](=O)[O-] | false | CC1CC(C)C(C(C)C)C1 | O=c1[nH]ccs1 | 160.154 | 36.3311 | 0.65302 | 4 | 1 | 14 | 76 |
CC(N)C1=CCNC(=S)N1 | CC(N)C1=CCNC(=S)N1 | true | CC1CCCC(C(C)C)C1 | S=C1NC=CCN1 | 157.242 | 45.4688 | -0.3048 | 2 | 3 | 21 | 50.08 |
CC1=NSC2=C1SC=C2O | Cc1nsc2c(O)csc12 | false | CC1CCC2C(C)CCC12 | c1cc2sncc2s1 | 171.246 | 43.8988 | 2.37182 | 4 | 1 | 15 | 33.12 |
OC1C(NCS1(=O)=O)C=C | C=CC1NCS(=O)(=O)C1O | false | CCC1CCC(C)(C)C1C | O=S1(=O)CCNC1 | 163.198 | 36.9143 | -1.1651 | 4 | 2 | 19 | 66.4 |
S=C1NCC2(CCN12)C#C | C#CC12CCN1C(=S)NC2 | false | CCC12CCC(C)C1CC2 | S=C1NCC2CCN12 | 152.222 | 43.4877 | -0.0478 | 1 | 1 | 18 | 15.27 |
CC=C(OC=C)S(C)(=O)=O | C=COC(=CC)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 162.21 | 39.8828 | 1.0524 | 3 | 0 | 20 | 43.37 | |
N=C1N=COC2=C1SC=C2 | N=c1ncoc2ccsc12 | false | CC1CCCC2CCCC12 | N=c1ncoc2ccsc12 | 152.178 | 37.7407 | 1.36877 | 4 | 1 | 14 | 49.88 |
NC1=NC(OC=C)=C(N)S1 | C=COc1nc(N)sc1N | false | CCCC1CC(C)CC1C | c1cscn1 | 157.198 | 41.7638 | 0.8298 | 5 | 2 | 17 | 74.16 |
CC1CC(=N)N(O)C(=S)N1 | CC1CC(=N)N(O)C(=S)N1 | true | CC1CC(C)C(C)C(C)C1 | N=C1CCNC(=S)N1 | 159.214 | 41.1649 | 0.32157 | 3 | 3 | 19 | 59.35 |
ON1C=C2SC=CN2C1=N | N=c1n(O)cc2sccn12 | false | CC1CC2CCCC2C1C | N=c1[nH]cc2sccn12 | 155.182 | 36.3032 | 0.51907 | 5 | 2 | 15 | 53.42 |
OS(=O)(=O)C1(CC=C)CO1 | C=CCC1(S(=O)(=O)O)CO1 | false | CCCC1(C(C)(C)C)CC1 | C1CO1 | 164.182 | 35.0456 | 0.1768 | 3 | 1 | 18 | 66.9 |
NC1=C(Cl)C=NC2=C1NC2 | Nc1c(Cl)cnc2c1NC2 | false | CC1CCC2CCC2C1C | c1cnc2c(c1)NC2 | 155.588 | 40.9861 | 1.2427 | 3 | 2 | 16 | 50.94 |
CCN(O)S(=O)(=O)C(C)N | CCN(O)S(=O)(=O)C(C)N | true | CCC(C)C(C)(C)C(C)C | 168.218 | 36.7357 | -0.668 | 4 | 2 | 22 | 83.63 | |
CC1(CCCS1(=O)=O)C#C | C#CC1(C)CCCS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CCCC1 | 158.222 | 40.2588 | 0.5869 | 2 | 0 | 20 | 34.14 |
CC(=CS(=O)(=O)C#N)C#C | C#CC(C)=CS(=O)(=O)C#N | false | CCC(C)CC(C)(C)CC | 155.178 | 37.1228 | 0.41928 | 3 | 0 | 15 | 57.93 | |
CS(=O)(=O)OC(C#C)C#N | C#CC(C#N)OS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 159.166 | 34.1628 | -0.51202 | 4 | 0 | 15 | 67.16 | |
CC1(CO)NC2=NSC=C12 | CC1(CO)Nc2nscc21 | false | CCC1(C)CC2CCCC21 | c1snc2c1CN2 | 156.21 | 40.1745 | 0.7761 | 4 | 2 | 18 | 45.15 |
CN=CN1NCCS1(=O)=O | CN=CN1NCCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCNN1 | 163.202 | 38.0445 | -1.2055 | 4 | 1 | 19 | 61.77 |
CC1C2OC=CC1S2(=O)=O | CC1C2C=COC1S2(=O)=O | false | CC1C2CCCC1C2(C)C | O=S1(=O)C2C=COC1C2 | 160.194 | 35.8848 | 0.2895 | 3 | 0 | 18 | 43.37 |
CC(C)N1SN=CC1=NO | CC(C)n1sncc1=NO | false | CCC1CCCC1C(C)C | N=c1cns[nH]1 | 159.214 | 37.8385 | 0.8154 | 5 | 1 | 19 | 50.41 |
COC1=CSN=C1CC=C | C=CCc1nscc1OC | false | CCCC1CCCC1CC | c1cnsc1 | 155.222 | 42.567 | 1.8802 | 3 | 0 | 19 | 22.12 |
ON1C=NCC(=C)S1(=O)=O | C=C1CN=CN(O)S1(=O)=O | false | CC1CCCC(C)C1(C)C | C=C1CN=CNS1(=O)=O | 162.17 | 35.0443 | -0.437 | 4 | 1 | 16 | 69.97 |
CN=CN1C(=O)SN=C1C | CN=Cn1c(C)nsc1=O | false | CCCC1C(C)CCC1C | O=c1[nH]cns1 | 157.198 | 40.925 | 0.11942 | 5 | 0 | 17 | 47.25 |
CN(N=C(C)CO)C(N)=S | CC(CO)=NN(C)C(N)=S | false | CCC(C)CC(C)C(C)C | 161.23 | 44.7432 | -0.47 | 3 | 2 | 21 | 61.85 | |
CC12NC(=S)NCC1C2O | CC12NC(=S)NCC1C2O | true | CC1CCC2C(C)C2(C)C1 | S=C1NCC2CC2N1 | 158.226 | 41.6382 | -0.7865 | 2 | 3 | 20 | 44.29 |
CNC1=CN2C=NSC2=C1 | CNc1cc2sncn2c1 | false | CCC1CC2CCCC2C1 | c1cc2sncn2c1 | 153.21 | 42.6157 | 1.4375 | 4 | 1 | 17 | 29.33 |
O=CN1CC1C1=CN=NS1 | O=CN1CC1c1cnns1 | false | CCC1CC1C1CCCC1 | c1nnsc1C1CN1 | 155.182 | 35.42 | 0.0512 | 4 | 0 | 15 | 45.86 |
CN1CC2(CC2)N(O)C1=S | CN1CC2(CC2)N(O)C1=S | true | CC1CC2(CC2)C(C)C1C | S=C1NCC2(CC2)N1 | 158.226 | 40.8185 | 0.4405 | 2 | 1 | 20 | 26.71 |
CN(C=N)C1CS(=O)(=O)C1 | CN(C=N)C1CS(=O)(=O)C1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCC1 | 162.214 | 38.9885 | -0.67773 | 3 | 1 | 20 | 61.23 |
CC1=CCCC2=C1SC=N2 | CC1=CCCc2ncsc21 | false | CC1CCCC2CCCC12 | C1=Cc2scnc2CC1 | 151.234 | 44.086 | 2.4926 | 2 | 0 | 19 | 12.89 |
O=S1(=O)C2CC1C=CCO2 | O=S1(=O)C2C=CCOC1C2 | false | CC1(C)C2CCCCC1C2 | O=S1(=O)C2C=CCOC1C2 | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 43.37 |
CN1SC2=NOCCC2=N1 | CN1N=C2CCON=C2S1 | false | CC1CC2CCCCC2C1 | C1CC2=NNSC2=NO1 | 157.198 | 40.793 | 0.6698 | 5 | 0 | 17 | 37.19 |
O=S1(=O)CCC=CC2CC12 | O=S1(=O)CCC=CC2CC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)CCC=CC2CC21 | 158.222 | 39.4388 | 0.7496 | 2 | 0 | 20 | 34.14 |
COS(=O)(=O)C(=C)OC=C | C=COC(=C)S(=O)(=O)OC | false | CCCC(C)C(C)(C)CC | 164.182 | 36.3508 | 0.5939 | 4 | 0 | 18 | 52.6 | |
C#CC1=NSC2=C1CC=C2 | C#Cc1nsc2c1CC=C2 | false | CCC1CCC2CCCC12 | C1=Cc2sncc2C1 | 147.202 | 42.787 | 1.6937 | 2 | 0 | 15 | 12.89 |
CN1CCC2=C(Cl)C=NN12 | CN1CCc2c(Cl)cnn21 | false | CC1CCC2C(C)CCC12 | c1cc2n(n1)NCC2 | 157.604 | 39.949 | 0.6604 | 3 | 0 | 18 | 21.06 |
CC#CC(=O)N(N)C(N)=S | CC#CC(=O)N(N)C(N)=S | true | CCCC(C)C(C)C(C)C | 157.198 | 41.2688 | -1.0444 | 3 | 2 | 17 | 72.35 | |
NCC(N)CC1=CC=CS1 | NCC(N)Cc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 156.254 | 45.0528 | 0.5766 | 3 | 2 | 22 | 52.04 |
OC1CC(OS1(=O)=O)C#C | C#CC1CC(O)S(=O)(=O)O1 | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCCO1 | 162.166 | 33.2496 | -0.9433 | 4 | 1 | 16 | 63.6 |
CC1=NSC(CC(N)=O)=N1 | Cc1nsc(CC(N)=O)n1 | false | CC(C)CC1CCC(C)C1 | c1ncsn1 | 157.198 | 37.5444 | -0.12568 | 4 | 1 | 17 | 68.87 |
CC1=NC(=NS1)C(=C)CN | C=C(CN)c1nsc(C)n1 | false | CCC(C)C1CCC(C)C1 | c1ncsn1 | 155.226 | 42.7344 | 0.81842 | 4 | 1 | 19 | 51.8 |
CC1=CC(Cl)=CC(C)=C1N | Cc1cc(Cl)cc(C)c1N | false | CC1CC(C)C(C)C(C)C1 | c1ccccc1 | 155.628 | 45.3384 | 2.53904 | 1 | 1 | 20 | 26.02 |
O=S1(=O)C=NC(=C1)C1CO1 | O=S1(=O)C=NC(C2CO2)=C1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)C=NC(C2CO2)=C1 | 159.166 | 35.2348 | -0.3167 | 4 | 0 | 15 | 59.03 |
CNN=C1OC=CC(Cl)=C1 | CNN=c1cc(Cl)cco1 | false | CCCC1CCCC(C)C1 | N=c1cccco1 | 158.588 | 38.3407 | 0.9681 | 3 | 1 | 17 | 37.53 |
NC1=CS(=O)(=O)CN2CC12 | NC1=CS(=O)(=O)CN2CC12 | true | CC1CC(C)(C)CC2CC12 | O=S1(=O)C=CC2CN2C1 | 160.198 | 36.5512 | -1.1434 | 4 | 1 | 18 | 63.17 |
NC(C=C)C1=CSNC1=O | C=CC(N)c1cs[nH]c1=O | false | CCC(C)C1CCCC1C | O=c1ccs[nH]1 | 156.21 | 42.0651 | 0.6222 | 3 | 2 | 18 | 58.88 |
CNC1=C(N)SC(CN)=C1 | CNc1cc(CN)sc1N | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 157.242 | 46.1695 | 0.8307 | 4 | 3 | 21 | 64.07 |
COC1=CN=C(CC#N)S1 | COc1cnc(CC#N)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 154.194 | 37.983 | 1.21778 | 4 | 0 | 16 | 45.91 |
CC1=C(C)C2=C(C1)C=CS2 | CC1=C(C)c2sccc2C1 | false | CC1CC2CCCC2C1C | C1=Cc2sccc2C1 | 150.246 | 46.291 | 3.0976 | 1 | 0 | 20 | 0 |
CCNCCCNC(N)=S | CCNCCCNC(N)=S | true | CCCCCCCC(C)C | 161.274 | 47.9488 | -0.1808 | 2 | 3 | 25 | 50.08 | |
NC1C2CC1NC(=S)NC2 | NC1C2CNC(=S)NC1C2 | false | CC1CCC2CC(C1)C2C | S=C1NCC2CC(C2)N1 | 157.242 | 43.6068 | -0.8201 | 2 | 3 | 21 | 50.08 |
S=C1NCC2(CC=CC2)N1 | S=C1NCC2(CC=CC2)N1 | true | CC1CCC2(CCCC2)C1 | S=C1NCC2(CC=CC2)N1 | 154.238 | 44.8414 | 0.5529 | 1 | 2 | 20 | 24.06 |
CCC(=C)CS(=O)(=O)CO | C=C(CC)CS(=O)(=O)CO | false | CCC(C)CC(C)(C)CC | 164.226 | 40.3036 | 0.3172 | 3 | 1 | 22 | 54.37 | |
NC=CS(=O)(=O)C1CCN1 | NC=CS(=O)(=O)C1CCN1 | true | CCCC(C)(C)C1CCC1 | C1CNC1 | 162.214 | 38.6549 | -0.8495 | 4 | 2 | 20 | 72.19 |
CC1NC(=S)N(C)C(C)=C1 | CC1=CC(C)NC(=S)N1C | false | CC1CC(C)C(C)C(C)C1 | S=C1NC=CCN1 | 156.254 | 46.7157 | 1.0986 | 1 | 1 | 22 | 15.27 |
CN1CC2CC(C2)NC1=S | CN1CC2CC(C2)NC1=S | true | CC1CC2CC(C2)CC1C | S=C1NCC2CC(C2)N1 | 156.254 | 44.8757 | 0.5849 | 1 | 1 | 22 | 15.27 |
CN1CC(N)C(=C)NC1=S | C=C1NC(=S)N(C)CC1N | false | CC1CC(C)C(C)CC1C | C=C1CCNC(=S)N1 | 157.242 | 45.4791 | -0.3527 | 2 | 2 | 21 | 41.29 |
CCC1=NSC(O)=C1CO | CCc1nsc(O)c1CO | false | CCC1CCC(C)C1CC | c1cnsc1 | 159.21 | 39.0796 | 0.9034 | 4 | 2 | 19 | 53.35 |
C=CN1CC(C#N)S1(=O)=O | C=CN1CC(C#N)S1(=O)=O | true | CCC1CC(CC)C1(C)C | O=S1(=O)CCN1 | 158.182 | 35.2238 | -0.33252 | 3 | 0 | 16 | 61.17 |
C1COC(O1)C1=CSC=N1 | c1nc(C2OCCO2)cs1 | false | C1CCC(C2CCCC2)C1 | c1nc(C2OCCO2)cs1 | 157.194 | 36.759 | 1.1885 | 4 | 0 | 17 | 31.35 |
CC1=C2N(CS2(=O)=O)C=N1 | Cc1ncn2c1S(=O)(=O)C2 | false | CC1CCC2CC(C)(C)C12 | O=S1(=O)Cn2cncc21 | 158.182 | 34.1498 | -0.06368 | 4 | 0 | 16 | 51.96 |
COS(=O)(=O)C1(C)OC1C | COS(=O)(=O)C1(C)OC1C | true | CCC(C)(C)C1(C)CC1C | C1CO1 | 166.198 | 34.8808 | 0.0975 | 4 | 0 | 20 | 55.9 |
CC=C1C(C)=COS1(=O)=O | CC=C1C(C)=COS1(=O)=O | true | CCC1C(C)CCC1(C)C | C=C1C=COS1(=O)=O | 160.194 | 37.5188 | 1.154 | 3 | 0 | 18 | 43.37 |
CCNC1CC=CS1(=O)=O | CCNC1CC=CS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CCC1 | 161.226 | 40.1415 | 0.2542 | 3 | 1 | 21 | 46.17 |
CC(C)C1=NSC=C1C=C | C=Cc1csnc1C(C)C | false | CCC1CCCC1C(C)C | c1cnsc1 | 153.25 | 46.294 | 2.9095 | 2 | 0 | 21 | 12.89 |
O=CCC(=O)C1=CSC=N1 | O=CCC(=O)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 155.178 | 37.1255 | 0.9148 | 4 | 0 | 15 | 47.03 |
C#CC1=C2OC=NC2=CS1 | C#Cc1scc2ncoc12 | false | CCC1CCC2CCCC12 | c1nc2cscc2o1 | 149.174 | 39.821 | 1.8706 | 3 | 0 | 13 | 26.03 |
OC1=CC=CC=C(Cl)C1=O | O=c1c(O)ccccc1Cl | false | CC1CCCCC(C)C1C | O=c1cccccc1 | 156.568 | 39.3868 | 1.4058 | 2 | 1 | 15 | 37.3 |
C1CC2=CSC=C2C=NN1 | C1=NNCCc2cscc21 | false | C1CCC2CCCC2CC1 | C1=NNCCc2cscc21 | 152.222 | 43.6197 | 1.2277 | 3 | 1 | 18 | 24.39 |
COC1=CC(CC=O)=NS1 | COc1cc(CC=O)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 157.194 | 38.434 | 0.8931 | 4 | 0 | 17 | 39.19 |
NS(=O)(=O)C1=CC2CC1C2 | NS(=O)(=O)C1=CC2CC1C2 | true | CC(C)(C)C1CC2CC1C2 | C1=CC2CC1C2 | 159.21 | 37.4042 | 0.1986 | 2 | 1 | 19 | 60.16 |
S=C1NC=C2COCC2N1 | S=C1NC=C2COCC2N1 | true | CC1CCC2CCCC2C1 | S=C1NC=C2COCC2N1 | 156.21 | 41.5594 | -0.2532 | 2 | 2 | 18 | 33.29 |
CC1CNC(C#N)S1(=O)=O | CC1CNC(C#N)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CCNC1 | 160.198 | 35.7855 | -0.75742 | 4 | 1 | 18 | 69.96 |
CC1(CCC1)C1=CC=NS1 | CC1(c2ccns2)CCC1 | false | CC1(C2CCCC2)CCC1 | c1cc(C2CCC2)sn1 | 153.25 | 43.317 | 2.5847 | 2 | 0 | 21 | 12.89 |
CCC(CC)C1=NN=CS1 | CCC(CC)c1nncs1 | false | CCC(CC)C1CCCC1 | c1nncs1 | 156.254 | 43.232 | 2.4417 | 3 | 0 | 22 | 25.78 |
CON1C=NC2=NSC=C12 | COn1cnc2nscc21 | false | CCC1CCC2CCCC12 | c1nc2nscc2[nH]1 | 155.182 | 37.909 | 0.5512 | 5 | 0 | 15 | 39.94 |
CCCN1CC(C)S1(=O)=O | CCCN1CC(C)S1(=O)=O | true | CCCC1CC(C)C1(C)C | O=S1(=O)CCN1 | 163.242 | 40.2458 | 0.4303 | 2 | 0 | 23 | 37.38 |
CNCCOC1=NC=NS1 | CNCCOc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 159.214 | 39.3307 | 0.1363 | 5 | 1 | 19 | 47.04 |
CC(CN)C1=NC(=O)SN1 | CC(CN)c1nc(=O)s[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1nc[nH]s1 | 159.214 | 40.2041 | -0.1064 | 4 | 2 | 19 | 71.77 |
CC(C)(N)C1=CNC(=O)S1 | CC(C)(N)c1c[nH]c(=O)s1 | false | CC1CCC(C(C)(C)C)C1 | O=c1[nH]ccs1 | 158.226 | 42.1531 | 0.6302 | 3 | 2 | 20 | 58.88 |
CCC1=CC=C(CC=C)S1 | C=CCc1ccc(CC)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 152.262 | 47.598 | 3.039 | 1 | 0 | 22 | 0 |
ON=C1CCC2=C1SN=C2 | ON=C1CCc2cnsc21 | false | CCC1CCC2CCCC12 | N=C1CCc2cnsc21 | 154.194 | 38.7585 | 1.2676 | 4 | 1 | 16 | 45.48 |
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