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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC=CC1=NN=C(C)S1 | CCC=Cc1nnc(C)s1 | false | CCCCC1CCC(C)C1 | c1nncs1 | 154.238 | 43.971 | 2.26972 | 3 | 0 | 20 | 25.78 |
CN(C)N1CC(O)S1(=O)=O | CN(C)N1CC(O)S1(=O)=O | true | CC(C)C1CC(C)C1(C)C | O=S1(=O)CCN1 | 166.202 | 35.3196 | -1.5732 | 4 | 1 | 20 | 60.85 |
C1C2CC3=C(C=CS3)C1O2 | c1cc2c(s1)CC1CC2O1 | false | C1CC2CC3CC(C3)C2C1 | c1cc2c(s1)CC1CC2O1 | 152.218 | 40.254 | 2.1342 | 2 | 0 | 18 | 9.23 |
CCCCC1CS(=O)(=O)N1 | CCCCC1CS(=O)(=O)N1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCN1 | 163.242 | 40.2355 | 0.4782 | 2 | 1 | 23 | 46.17 |
CCN(NC)S(=O)(=O)C#N | CCN(NC)S(=O)(=O)C#N | true | CCC(CC)C(C)(C)CC | 163.202 | 35.9725 | -0.74642 | 4 | 1 | 19 | 73.2 | |
OCC1=C(NC(=N)S1)C=C | C=Cc1[nH]c(=N)sc1CO | false | CCC1CC(C)CC1CC | N=c1[nH]ccs1 | 156.21 | 40.5382 | 0.69097 | 3 | 3 | 18 | 59.87 |
COC1=C(O)SC(C)=C1N | COc1c(O)sc(C)c1N | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 159.21 | 41.6852 | 1.35292 | 4 | 2 | 19 | 55.48 |
CN(C)CC1=C(C)C=CS1 | Cc1ccsc1CN(C)C | false | CC(C)CC1CCCC1C | c1ccsc1 | 155.266 | 46.447 | 2.11812 | 2 | 0 | 23 | 3.24 |
CC(=C)OC1=CN=C(C)S1 | C=C(C)Oc1cnc(C)s1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 155.222 | 42.293 | 2.36392 | 3 | 0 | 19 | 22.12 |
O=S1(=O)C=CC2C=CC=C12 | O=S1(=O)C=CC2C=CC=C21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=CC2C=CC=C21 | 154.19 | 38.7728 | 0.9984 | 2 | 0 | 16 | 34.14 |
O=S1(=O)CN2CC1OCC2 | O=S1(=O)CN2CCOC1C2 | false | CC1(C)CC2CCCC1C2 | O=S1(=O)CN2CCOC1C2 | 163.198 | 35.0998 | -0.9694 | 4 | 0 | 19 | 46.61 |
CC(C)C(C)S(=O)(=O)C#N | CC(C)C(C)S(=O)(=O)C#N | true | CCC(C)(C)C(C)C(C)C | 161.226 | 38.8328 | 0.92678 | 3 | 0 | 21 | 57.93 | |
O=S1(=O)CNC2CNN=C12 | O=S1(=O)CNC2CNN=C21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CNC2CNN=C21 | 161.186 | 36.1482 | -1.7528 | 5 | 2 | 17 | 70.56 |
CCN=CNS(=O)(=O)CN | CCN=CNS(=O)(=O)CN | true | CCCCCC(C)(C)CC | 165.218 | 40.1429 | -1.1298 | 4 | 2 | 21 | 84.55 | |
CC12CN1C(=S)NN=CC2 | CC12CC=NNC(=S)N1C2 | false | CC1CCCCC2(C)CC12 | S=C1NN=CCC2CN12 | 155.226 | 43.9537 | 0.3247 | 2 | 1 | 19 | 27.4 |
C#CC1=CN2C=CSC2=C1 | C#Cc1cc2sccn2c1 | false | CCC1CC2CCCC2C1 | c1cc2sccn2c1 | 147.202 | 43.209 | 1.9821 | 2 | 0 | 15 | 4.41 |
ON1C=NCCCS1(=O)=O | O=S1(=O)CCCN=CN1O | false | CC1CCCCCC1(C)C | O=S1(=O)CCCN=CN1 | 164.186 | 35.3883 | -0.5606 | 4 | 1 | 18 | 69.97 |
CN=C(C)N1CS(=O)(=O)C1 | CN=C(C)N1CS(=O)(=O)C1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CNC1 | 162.214 | 39.5258 | -0.32 | 3 | 0 | 20 | 49.74 |
CNS(=O)(=O)C(=C)CC=C | C=CCC(=C)S(=O)(=O)NC | false | CCCC(C)C(C)(C)CC | 161.226 | 41.9335 | 0.6254 | 2 | 1 | 21 | 46.17 | |
NNC(=S)NC1=CCC=C1 | NNC(=S)NC1=CCC=C1 | true | CCC(C)CC1CCCC1 | C1=CCC=C1 | 155.226 | 44.8968 | 0.168 | 2 | 3 | 19 | 50.08 |
CN(C)C1=NC=C(S1)C=O | CN(C)c1ncc(C=O)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 156.21 | 41.8285 | 1.0216 | 4 | 0 | 18 | 33.2 |
CCNN1CC2CN2C1=S | CCNN1CC2CN2C1=S | true | CCCC1CC2CC2C1C | S=C1NCC2CN12 | 157.242 | 43.4747 | -0.2044 | 2 | 1 | 21 | 18.28 |
OCC1=CSC(C=C)=C1Cl | C=Cc1scc(CO)c1Cl | false | CCC1CCC(CC)C1C | c1ccsc1 | 174.652 | 45.3428 | 2.5368 | 2 | 1 | 17 | 20.23 |
NC1=C(SN=N1)C#CC#N | N#CC#Cc1snnc1N | false | CCCCC1CCCC1C | c1csnn1 | 150.166 | 36.8124 | -0.00462 | 5 | 1 | 12 | 75.59 |
COC1CC2=C(C1)C=CS2 | COC1Cc2ccsc2C1 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)CCC2 | 154.234 | 42.524 | 1.8617 | 2 | 0 | 20 | 9.23 |
CNN1C(=C)CCNC1=S | C=C1CCNC(=S)N1NC | false | CCC1C(C)CCCC1C | C=C1CCNC(=S)N1 | 157.242 | 45.2564 | 0.2147 | 2 | 2 | 21 | 27.3 |
CCCOS(=O)(=O)OC=C | C=COS(=O)(=O)OCCC | false | CCCCC(C)(C)CCC | 166.198 | 36.4448 | 0.8179 | 4 | 0 | 20 | 52.6 | |
CC1C2C(C)N(N)C(=S)N12 | CC1C2C(C)N2C(=S)N1N | false | CC1C(C)C2C(C)C2C1C | S=C1NCC2CN12 | 157.242 | 43.1754 | -0.0782 | 2 | 1 | 21 | 32.27 |
CC1=CSN(CCO)C1=O | Cc1csn(CCO)c1=O | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 159.21 | 40.4018 | 0.21052 | 4 | 1 | 19 | 42.23 |
O=CCC1=NSC=C1C=O | O=CCc1nscc1C=O | false | CCCC1CCCC1CC | c1cnsc1 | 155.178 | 37.2695 | 0.697 | 4 | 0 | 15 | 47.03 |
CCC(O)S(=O)(=O)C(C)C | CCC(O)S(=O)(=O)C(C)C | true | CCC(C)C(C)(C)C(C)C | 166.242 | 40.3536 | 0.538 | 3 | 1 | 24 | 54.37 | |
O=CC1CNC=CS1(=O)=O | O=CC1CNC=CS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)C=CNCC1 | 161.182 | 35.9145 | -0.9569 | 4 | 1 | 17 | 63.24 |
O=S1(=O)CC2CNN=C2N1 | O=S1(=O)CC2CNN=C2N1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2CNN=C2N1 | 161.186 | 35.8502 | -1.5477 | 4 | 2 | 17 | 70.56 |
CNC=NC1=CSC(N)=C1 | CNC=Nc1csc(N)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 155.226 | 45.9431 | 1.2095 | 3 | 2 | 19 | 50.41 |
OC1=CSC2=C1NC(=O)C2 | O=C1Cc2scc(O)c2N1 | false | CC1CC2CCC(C)C2C1 | O=C1Cc2sccc2N1 | 155.178 | 38.3175 | 0.9483 | 3 | 2 | 15 | 49.33 |
NC(=N)S(=O)(=O)CCCO | N=C(N)S(=O)(=O)CCCO | false | CCCCC(C)(C)C(C)C | 166.202 | 37.4037 | -1.32293 | 4 | 3 | 20 | 104.24 | |
CC=C1CNS(=O)(=O)OC1 | CC=C1CNS(=O)(=O)OC1 | true | CCC1CCC(C)(C)CC1 | C=C1CNS(=O)(=O)OC1 | 163.198 | 36.6315 | -0.2027 | 3 | 1 | 19 | 55.4 |
NC1=CS(=O)(=O)N=C1CO | NC1=CS(=O)(=O)N=C1CO | true | CCC1CC(C)(C)CC1C | O=S1(=O)C=CC=N1 | 162.17 | 35.711 | -1.4368 | 4 | 2 | 16 | 92.75 |
O=C1NC(=CS1)C1CNC1 | O=c1[nH]c(C2CNC2)cs1 | false | CC1CCC(C2CCC2)C1 | O=c1[nH]c(C2CNC2)cs1 | 156.21 | 40.5504 | 0.1232 | 3 | 2 | 18 | 44.89 |
CC(C)(O)C1=CSC(N)=C1 | CC(C)(O)c1csc(N)c1 | false | CC1CCC(C(C)(C)C)C1 | c1ccsc1 | 157.238 | 43.9762 | 1.5577 | 3 | 2 | 21 | 46.25 |
CCN1OCC=NNC1=S | CCN1OCC=NNC1=S | true | CCC1CCCCCC1C | S=C1NN=CCON1 | 159.214 | 42.5577 | 0.1138 | 3 | 1 | 19 | 36.86 |
CN1OC2CC2N(C)C1=S | CN1OC2CC2N(C)C1=S | true | CC1CC2CC2C(C)C1C | S=C1NOC2CC2N1 | 158.226 | 41.402 | 0.221 | 2 | 0 | 20 | 15.71 |
NS(=O)(=O)C(=C)CON=C | C=NOCC(=C)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 164.186 | 37.7482 | -0.5792 | 4 | 1 | 18 | 81.75 | |
COC=CC1=CSC(=O)N1 | COC=Cc1csc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 157.194 | 40.9827 | 1.0535 | 3 | 1 | 17 | 42.09 |
OC1=C(O)C=C(S1)C1CC1 | Oc1cc(C2CC2)sc1O | false | CC1CC(C2CC2)CC1C | c1csc(C2CC2)c1 | 156.206 | 39.6236 | 2.0367 | 3 | 2 | 18 | 40.46 |
CC(O)C1CNS(=O)(=O)N1 | CC(O)C1CNS(=O)(=O)N1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)NCCN1 | 166.202 | 35.527 | -1.8266 | 3 | 3 | 20 | 78.43 |
O=S1(=O)NN=CC=CC=C1 | O=S1(=O)C=CC=CC=NN1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=CC=CC=NN1 | 158.182 | 38.8275 | -0.0249 | 3 | 1 | 16 | 58.53 |
COC1CN(C)NS1(=O)=O | COC1CN(C)NS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)CCNN1 | 166.202 | 35.4825 | -1.2613 | 4 | 1 | 20 | 58.64 |
O=S1(=O)CC(CC2CO2)O1 | O=S1(=O)CC(CC2CO2)O1 | true | CC1(C)CC(CC2CC2)C1 | O=S1(=O)CC(CC2CO2)O1 | 164.182 | 33.0168 | -0.4961 | 4 | 0 | 18 | 55.9 |
CC1(O)CC2=C(O)SC=C12 | CC1(O)Cc2c1csc2O | false | CC1CCC2C1CC2(C)C | c1scc2c1CC2 | 156.206 | 39.2586 | 1.2173 | 3 | 2 | 18 | 40.46 |
O=C1CC2=C(C=NS2)C1=O | O=C1Cc2sncc2C1=O | false | CC1CC2CCCC2C1C | O=C1Cc2sncc2C1=O | 153.162 | 35.1555 | 0.451 | 4 | 0 | 13 | 47.03 |
O=CC1=CSN=C1CC#C | C#CCc1nscc1C=O | false | CCCC1CCCC1CC | c1cnsc1 | 151.19 | 40.0385 | 1.1313 | 3 | 0 | 15 | 29.96 |
C(OC1CC1)C1=CC=NS1 | c1cc(COC2CC2)sn1 | false | C1CCC(CCC2CC2)C1 | c1cc(COC2CC2)sn1 | 155.222 | 39.925 | 1.8221 | 3 | 0 | 19 | 22.12 |
CNC(=O)N1C=CC(Cl)=C1 | CNC(=O)n1ccc(Cl)c1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 158.588 | 39.2957 | 1.329 | 2 | 1 | 17 | 34.03 |
CN=C1NCCS(=O)(=O)O1 | CN=C1NCCS(=O)(=O)O1 | true | CCC1CCCC(C)(C)C1 | N=C1NCCS(=O)(=O)O1 | 164.186 | 36.2335 | -1.0782 | 4 | 1 | 18 | 67.76 |
CC1=C(O)SN=C1[N+]([O-])=O | Cc1c([N+](=O)[O-])nsc1O | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 160.154 | 35.1702 | 1.06532 | 5 | 1 | 14 | 76.26 |
COCC(N)C1=CSC=C1 | COCC(N)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 157.238 | 43.1234 | 1.3943 | 3 | 1 | 21 | 35.25 |
CC#CC1CNC(=S)N1C | CC#CC1CNC(=S)N1C | true | CCCC1CCC(C)C1C | S=C1NCCN1 | 154.238 | 45.6017 | 0.1982 | 1 | 1 | 20 | 15.27 |
C1CC=C(O1)C1=NSN=N1 | C1=C(c2nnsn2)OCC1 | false | C1CCC(C2CCCC2)C1 | C1=C(c2nnsn2)OCC1 | 155.182 | 36.25 | 0.6943 | 5 | 0 | 15 | 47.9 |
CC(C(C)=C)C1=CSN=N1 | C=C(C)C(C)c1csnn1 | false | CC(C)C(C)C1CCCC1 | c1csnn1 | 154.238 | 43.138 | 2.2177 | 3 | 0 | 20 | 25.78 |
CN=C1SC=C2CN=CN12 | CN=c1scc2n1C=NC2 | false | CCC1CCC2CCCC12 | N=c1scc2n1C=NC2 | 153.21 | 41.39 | 0.4701 | 4 | 0 | 17 | 29.65 |
CCCS(=O)(=O)NC=NO | CCCS(=O)(=O)NC=NO | true | CCCCC(C)(C)CCC | 166.202 | 37.492 | -0.2667 | 4 | 2 | 20 | 78.76 | |
C=CC1CNNC(=S)NC1 | C=CC1CNNC(=S)NC1 | true | CCC1CCCC(C)CC1 | S=C1NCCCNN1 | 157.242 | 45.4261 | -0.2291 | 2 | 3 | 21 | 36.09 |
CCS(=O)(=O)NOC1CC1 | CCS(=O)(=O)NOC1CC1 | true | CCC(C)(C)CCC1CC1 | C1CC1 | 165.214 | 36.7035 | 0.0197 | 3 | 1 | 21 | 55.4 |
NC(CO)C1=C(N)SC=C1 | Nc1sccc1C(N)CO | false | CCC(C)C1CCCC1C | c1ccsc1 | 158.226 | 42.7456 | 0.3224 | 4 | 3 | 20 | 72.27 |
C=C1CCCCS(=O)(=O)C1 | C=C1CCCCS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | C=C1CCCCS(=O)(=O)C1 | 160.238 | 41.6448 | 1.1413 | 2 | 0 | 22 | 34.14 |
CCS(=O)(=O)C=CN1CC1 | CCS(=O)(=O)C=CN1CC1 | true | CCC(C)(C)CCC1CC1 | C1CN1 | 161.226 | 40.1738 | 0.2079 | 3 | 0 | 21 | 37.15 |
OC1=C(SC=C1)C(=C)C#N | C=C(C#N)c1sccc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 151.19 | 40.6308 | 1.99048 | 3 | 1 | 15 | 44.02 |
O=S1(=O)CCCOCCC1 | O=S1(=O)CCCOCCC1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CCCOCCC1 | 164.226 | 38.7068 | 0.2116 | 3 | 0 | 22 | 43.37 |
CN=CNOC1=CSC=N1 | CN=CNOc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 157.198 | 40.2937 | 0.6846 | 4 | 1 | 17 | 46.51 |
CC=CC1=C(SN=N1)C=O | CC=Cc1nnsc1C=O | false | CCCC1CCCC1CC | c1csnn1 | 154.194 | 40.0045 | 1.3837 | 4 | 0 | 16 | 42.85 |
CCNC1=NSC(N)=C1O | CCNc1nsc(N)c1O | false | CCCC1CCC(C)C1C | c1cnsc1 | 159.214 | 42.3549 | 0.8627 | 5 | 3 | 19 | 71.17 |
CC1=NC2=C(ON1)SC=C2 | CC1=Nc2ccsc2ON1 | false | CC1CCC2CCCC2C1 | C1=Nc2ccsc2ON1 | 154.194 | 40.8517 | 1.695 | 4 | 1 | 16 | 33.62 |
NN1C=CC(Cl)=C1CCO | Nn1ccc(Cl)c1CCO | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 160.604 | 40.3822 | 0.3901 | 3 | 2 | 19 | 51.18 |
O=C1CCC1C1=CN=NS1 | O=C1CCC1c1cnns1 | false | CC1CCC1C1CCCC1 | O=C1CCC1c1cnns1 | 154.194 | 36.891 | 0.9846 | 4 | 0 | 16 | 42.85 |
CC(=C)C(=N)NS(N)(=O)=O | C=C(C)C(=N)NS(N)(=O)=O | false | CC(C)C(C)CC(C)(C)C | 163.202 | 38.7836 | -0.66713 | 3 | 3 | 19 | 96.04 | |
CC=CC1=CC(Cl)=CN=N1 | CC=Cc1cc(Cl)cnn1 | false | CCCC1CCCC(C)C1 | c1ccnnc1 | 154.6 | 41.75 | 2.1631 | 2 | 0 | 17 | 25.78 |
OCCC1=C(O)NC=C1Cl | OCCc1c(Cl)c[nH]c1O | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 161.588 | 38.2573 | 0.9085 | 2 | 3 | 18 | 56.25 |
CCOC1=NNC(C)=C1Cl | CCOc1n[nH]c(C)c1Cl | false | CCCC1CCC(C)C1C | c1cn[nH]c1 | 160.604 | 39.5037 | 1.77022 | 2 | 1 | 19 | 37.91 |
CN1C(=N)SC2=C1N=CO2 | Cn1c(=N)sc2ocnc21 | false | CC1CC2CCCC2C1C | N=c1[nH]c2ncoc2s1 | 155.182 | 36.7117 | 0.70727 | 5 | 1 | 15 | 54.81 |
C(OC1=NN=NS1)C1CC1 | C1CC1COc1nnns1 | false | C1CCC(CCC2CC2)C1 | C1CC1COc1nnns1 | 157.198 | 35.923 | 0.7219 | 5 | 0 | 17 | 47.9 |
O=S1(=O)CCC2=CN=NN12 | O=S1(=O)CCc2cnnn21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCc2cnnn21 | 159.17 | 32.9108 | -0.9879 | 5 | 0 | 15 | 64.85 |
CC1=C(Cl)C(=O)C=NN=C1 | Cc1cnncc(=O)c1Cl | false | CC1CCCCC(C)C1C | O=c1cccnnc1 | 156.572 | 38.049 | 0.79862 | 3 | 0 | 15 | 42.85 |
CCON=CC1=NC=CS1 | CCON=Cc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 156.21 | 41.334 | 1.5135 | 4 | 0 | 18 | 34.48 |
CCC1=NSC(C)=C1OC | CCc1nsc(C)c1OC | false | CCC1CCC(C)C1CC | c1cnsc1 | 157.238 | 42.781 | 2.02252 | 3 | 0 | 21 | 22.12 |
CON1C(=C)CCNC1=S | C=C1CCNC(=S)N1OC | false | CCC1C(C)CCCC1C | C=C1CCNC(=S)N1 | 158.226 | 43.2057 | 0.6417 | 2 | 1 | 20 | 24.5 |
NC1=C2CCNCC2=CS1 | Nc1scc2c1CCNC2 | false | CC1CCC2CCCCC12 | c1scc2c1CCNC2 | 154.238 | 44.1421 | 0.976 | 3 | 2 | 20 | 38.05 |
CCC=CC1=NC=C(C)S1 | CCC=Cc1ncc(C)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 153.25 | 46.176 | 2.87472 | 2 | 0 | 21 | 12.89 |
CC(=O)NN1C=CSC1=N | CC(=O)Nn1ccsc1=N | false | CC(C)CC1CCCC1C | N=c1[nH]ccs1 | 157.198 | 38.2054 | 0.11907 | 4 | 2 | 17 | 57.88 |
CNC(=N)NC1=CC=CS1 | CNC(=N)Nc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 155.226 | 44.7281 | 1.31417 | 2 | 3 | 19 | 47.91 |
CC(CCC=O)S(O)(=O)=O | CC(CCC=O)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 166.198 | 36.3086 | 0.2418 | 3 | 1 | 20 | 71.44 | |
NCC#CC(O)S(N)(=O)=O | NCC#CC(O)S(N)(=O)=O | true | CCCCC(C)C(C)(C)C | 164.186 | 35.9444 | -2.4446 | 4 | 3 | 18 | 106.41 | |
CC1CS(=O)(=O)N(O1)C=N | CC1CS(=O)(=O)N(C=N)O1 | false | CCC1CC(C)CC1(C)C | O=S1(=O)CCON1 | 164.186 | 34.9565 | -0.44103 | 4 | 1 | 18 | 70.46 |
CN=C1C=NSN1CCO | CN=c1cnsn1CCO | false | CCCC1CCCC1CC | N=c1cns[nH]1 | 159.214 | 38.6768 | -0.5326 | 5 | 1 | 19 | 50.41 |
O=S1(=O)NC=NOCC=C1 | O=S1(=O)C=CCON=CN1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=CCON=CN1 | 162.17 | 35.6395 | -0.607 | 4 | 1 | 16 | 67.76 |
CC1CCON1S(C)(=O)=O | CC1CCON1S(C)(=O)=O | true | CC1CCCC1C(C)(C)C | C1CNOC1 | 165.214 | 36.7138 | -0.0282 | 3 | 0 | 21 | 46.61 |
CC1C2C(CN)NC(=S)N12 | CC1C2C(CN)NC(=S)N12 | true | CCC1CC(C)C2C(C)C12 | S=C1NCC2CN12 | 157.242 | 43.6651 | -0.7255 | 2 | 2 | 21 | 41.06 |
CC(O)C(C)C1=NN=CS1 | CC(O)C(C)c1nncs1 | false | CC(C)C(C)C1CCCC1 | c1nncs1 | 158.226 | 40.0048 | 1.0224 | 4 | 1 | 20 | 46.01 |
NCC=CC1=CC(Cl)=CO1 | NCC=Cc1cc(Cl)co1 | false | CCCCC1CCC(C)C1 | c1ccoc1 | 157.6 | 41.8064 | 1.9049 | 2 | 1 | 18 | 39.16 |
OC1=C(NSC1=O)C1CC1 | O=c1s[nH]c(C2CC2)c1O | false | CC1CCC(C2CC2)C1C | O=c1cc(C2CC2)[nH]s1 | 157.194 | 38.5795 | 1.0194 | 3 | 2 | 17 | 53.09 |
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