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=C(C=O)N1SN=CC1=N | C=C(C=O)n1sncc1=N | false | CCC(C)C1CCCC1C | N=c1cns[nH]1 | 155.182 | 37.3527 | 0.09367 | 5 | 1 | 15 | 58.74 |
CC1=C2NC(=N)SN2C=C1 | Cc1ccn2sc(=N)[nH]c12 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]c2cccn2s1 | 153.21 | 40.2164 | 1.11679 | 3 | 2 | 17 | 44.05 |
C=CN(C=N)C(=S)NC=O | C=CN(C=N)C(=S)NC=O | true | CCCC(C)C(CC)CC | 157.198 | 42.6174 | 0.06987 | 3 | 2 | 17 | 56.19 | |
NC1=CN2SC=CC2=C1Cl | Nc1cn2sccc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2ccsn2c1 | 172.64 | 44.6964 | 2.2364 | 3 | 1 | 15 | 30.43 |
NC1=CN(CC=C)C(=O)S1 | C=CCn1cc(N)sc1=O | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 156.21 | 43.1884 | 0.678 | 4 | 1 | 18 | 48.02 |
CC12CC1N(C=N)C(=S)N2 | CC12CC1N(C=N)C(=S)N2 | true | CCC1C(C)CC2(C)CC12 | S=C1NC2CC2N1 | 155.226 | 43.1664 | 0.31457 | 2 | 2 | 19 | 39.12 |
CCOC(=C)S(=O)(=O)CO | C=C(OCC)S(=O)(=O)CO | false | CCCC(C)C(C)(C)CC | 166.198 | 36.7716 | -0.1413 | 4 | 1 | 20 | 63.6 | |
CC1=C(O)SC=C1C1CC1 | Cc1c(C2CC2)csc1O | false | CC1CCC(C2CC2)C1C | c1cc(C2CC2)cs1 | 154.234 | 42.6958 | 2.63952 | 2 | 1 | 20 | 20.23 |
CC(=O)C#CC1=CSN=N1 | CC(=O)C#Cc1csnn1 | false | CC(C)CCC1CCCC1 | c1csnn1 | 152.178 | 37.468 | 0.4786 | 4 | 0 | 14 | 42.85 |
CC(O)S(=O)(=O)OC1CC1 | CC(O)S(=O)(=O)OC1CC1 | true | CC(C)C(C)(C)CC1CC1 | C1CC1 | 166.198 | 34.7076 | -0.1665 | 4 | 1 | 20 | 63.6 |
CC1=C(OC=NN)SC=C1 | Cc1ccsc1OC=NN | false | CCCCC1CCCC1C | c1ccsc1 | 156.21 | 42.3634 | 1.33732 | 4 | 1 | 18 | 47.61 |
C=CS(=O)(=O)C1OCCO1 | C=CS(=O)(=O)C1OCCO1 | true | CCC(C)(C)C1CCCC1 | C1COCO1 | 164.182 | 34.8088 | -0.1249 | 4 | 0 | 18 | 52.6 |
C=C1CCN=CNS1(=O)=O | C=C1CCN=CNS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1CCN=CNS1(=O)=O | 160.198 | 39.1715 | -0.1485 | 3 | 1 | 18 | 58.53 |
CC1=NC=C2NC(=O)SN12 | Cc1ncc2[nH]c(=O)sn12 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2cncn2s1 | 155.182 | 38.4267 | 0.39252 | 4 | 1 | 15 | 50.16 |
COCCCC1=CSC=N1 | COCCCc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 157.238 | 42.311 | 1.7221 | 3 | 0 | 21 | 22.12 |
CC1CN(C1C)S(C)(=O)=O | CC1CN(S(C)(=O)=O)C1C | false | CC1CC(C(C)(C)C)C1C | C1CNC1 | 163.242 | 40.1758 | 0.2862 | 2 | 0 | 23 | 37.38 |
OC1CC2=CSC(C=O)=C12 | O=Cc1scc2c1C(O)C2 | false | CCC1CCC2CC(C)C12 | c1scc2c1CC2 | 154.19 | 38.3703 | 1.1501 | 3 | 1 | 16 | 37.3 |
CCS(=O)(=O)CN(C)C=N | CCS(=O)(=O)CN(C)C=N | true | CCC(C)CC(C)(C)CC | 164.23 | 40.8745 | -0.08253 | 3 | 1 | 22 | 61.23 | |
CC1=NN(C=CO1)C(N)=S | CC1=NN(C(N)=S)C=CO1 | false | CC1CCCC(C(C)C)C1 | C1=COC=NN1 | 157.198 | 41.9584 | 0.3668 | 3 | 1 | 17 | 50.85 |
NC1=C2OC(=O)CC2=CS1 | Nc1scc2c1OC(=O)C2 | false | CC1CC2CCC(C)C2C1 | O=C1Cc2cscc2O1 | 155.178 | 38.0704 | 0.7918 | 4 | 1 | 15 | 52.32 |
NCC1NC1C1=CC=CS1 | NCC1NC1c1cccs1 | false | CCC1CC1C1CCCC1 | c1csc(C2CN2)c1 | 154.238 | 43.0381 | 0.7197 | 3 | 2 | 20 | 47.96 |
CNN=CCC1=CSC=C1 | CNN=CCc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 154.238 | 45.5747 | 1.4958 | 3 | 1 | 20 | 24.39 |
CN1NCC(=C)N(C)C1=S | C=C1CNN(C)C(=S)N1C | false | CC1CCC(C)C(C)C1C | C=C1CNNC(=S)N1 | 157.242 | 45.2667 | 0.1668 | 2 | 1 | 21 | 18.51 |
CCS(=O)(=O)OCC(C)O | CCS(=O)(=O)OCC(C)O | true | CCC(C)(C)CCC(C)C | 168.214 | 37.0936 | -0.2665 | 4 | 1 | 22 | 63.6 | |
CCCCN(C=C)C(N)=S | C=CN(CCCC)C(N)=S | false | CCCCC(CC)C(C)C | 158.27 | 48.5964 | 1.4756 | 1 | 1 | 24 | 29.26 | |
C1CC1C1CC2=CSC=C12 | c1scc2c1CC2C1CC1 | false | C1CC2CC(C3CC3)C2C1 | c1scc2c1CC2C1CC1 | 150.246 | 43.488 | 2.7978 | 1 | 0 | 20 | 0 |
CC1C(O)CC2=CSC=C12 | CC1c2cscc2CC1O | false | CC1CC2CCCC2C1C | c1scc2c1CCC2 | 154.234 | 42.4448 | 1.7686 | 2 | 1 | 20 | 20.23 |
CC1(NC1C#N)S(C)(=O)=O | CC1(S(C)(=O)=O)NC1C#N | false | CCC1CC1(C)C(C)(C)C | C1CN1 | 160.198 | 35.7855 | -0.75742 | 4 | 1 | 18 | 79.87 |
C=NNC(=S)N1CCC1=O | C=NNC(=S)N1CCC1=O | true | CCCC(C)C1CCC1C | O=C1CCN1 | 157.198 | 41.6127 | -0.2912 | 3 | 1 | 17 | 44.7 |
CC1CC1NC(=S)NN=C | C=NNC(=S)NC1CC1C | false | CCCC(C)CC1CC1C | C1CC1 | 157.242 | 45.9874 | 0.4745 | 2 | 2 | 21 | 36.42 |
NN=C(CO)C1=CC=CS1 | NN=C(CO)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 156.21 | 42.1292 | 0.4032 | 4 | 2 | 18 | 58.61 |
CC(C)N1CCN(O)C1=S | CC(C)N1CCN(O)C1=S | true | CC(C)C1CCC(C)C1C | S=C1NCCN1 | 160.242 | 42.9325 | 0.6865 | 2 | 1 | 22 | 26.71 |
OC1CCC2C1NS2(=O)=O | O=S1(=O)NC2C(O)CCC21 | false | CC1CCC2C1CC2(C)C | O=S1(=O)NC2CCCC21 | 163.198 | 34.8723 | -1.1887 | 3 | 2 | 19 | 66.4 |
OC12CNC1S(=O)(=O)CC2 | O=S1(=O)CCC2(O)CNC21 | false | CC1(C)CCC2(C)CCC12 | O=S1(=O)CCC2CNC21 | 163.198 | 35.1443 | -1.5347 | 4 | 2 | 19 | 66.4 |
O=C(CC#C)C1=CN=NS1 | C#CCC(=O)c1cnns1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 152.178 | 37.6895 | 0.7441 | 4 | 0 | 14 | 42.85 |
CNC(=S)NC=NCCO | CNC(=S)NC=NCCO | true | CCCCCCC(C)CC | 161.23 | 45.2382 | -0.8991 | 3 | 3 | 21 | 56.65 | |
NC1=CSN=C1C1CCO1 | Nc1csnc1C1CCO1 | false | CC1CCCC1C1CCC1 | c1cc(C2CCO2)ns1 | 156.21 | 39.8364 | 1.1867 | 4 | 1 | 18 | 48.14 |
CC1CS(=O)(=O)C2(O)CC12 | CC1CS(=O)(=O)C2(O)CC12 | true | CC1CC(C)(C)C2(C)CC12 | O=S1(=O)CCC2CC21 | 162.21 | 36.0076 | -0.2406 | 3 | 1 | 20 | 54.37 |
CNC(=C)C1=C(Cl)C=CS1 | C=C(NC)c1sccc1Cl | false | CCC(C)C1CCCC1C | c1ccsc1 | 173.668 | 47.4227 | 2.5916 | 2 | 1 | 18 | 12.03 |
CC1=CSC2=C1C1CC2O1 | Cc1csc2c1C1CC2O1 | false | CC1CCC2C3CC(C3)C12 | c1cc2c(s1)C1CC2O1 | 152.218 | 40.24 | 2.57262 | 2 | 0 | 18 | 9.23 |
CNC1=C(N)C(=CS1)C#C | C#Cc1csc(NC)c1N | false | CCC1CCC(CC)C1C | c1ccsc1 | 152.222 | 46.2131 | 1.3533 | 3 | 2 | 18 | 38.05 |
NS(=O)(=O)OC1CCCC1 | NS(=O)(=O)OC1CCCC1 | true | CC(C)(C)CC1CCCC1 | C1CCCC1 | 165.214 | 36.4482 | 0.1491 | 3 | 1 | 21 | 69.39 |
CCC1NC(=S)N(N)C1C | CCC1NC(=S)N(N)C1C | true | CCC1CC(C)C(C)C1C | S=C1NCCN1 | 159.258 | 45.3011 | 0.2173 | 2 | 2 | 23 | 41.29 |
CCC1CC(=C)NC(=S)N1 | C=C1CC(CC)NC(=S)N1 | false | CCC1CC(C)CC(C)C1 | C=C1CCNC(=S)N1 | 156.254 | 46.7054 | 1.1465 | 1 | 2 | 22 | 24.06 |
CC1=C(CC=O)C(C)=NS1 | Cc1nsc(C)c1CC=O | false | CCCC1C(C)CCC1C | c1cnsc1 | 155.222 | 41.356 | 1.50134 | 3 | 0 | 19 | 29.96 |
CC(NC(=S)NN)=CC=C | C=CC=C(C)NC(=S)NN | false | CCCC(C)CC(C)CC | 157.242 | 47.0108 | 0.414 | 2 | 3 | 21 | 50.08 | |
CC1OCC1C1=CC=NS1 | CC1OCC1c1ccns1 | false | CC1CCC1C1CCCC1 | c1cc(C2COC2)sn1 | 155.222 | 40.269 | 1.6454 | 3 | 0 | 19 | 22.12 |
O=C1CC(O1)C1=CN=CS1 | O=C1CC(c2cncs2)O1 | false | CC1CC(C2CCCC2)C1 | O=C1CC(c2cncs2)O1 | 155.178 | 35.564 | 1.1311 | 4 | 0 | 15 | 39.19 |
COC1=CSN=C1C(N)=N | COc1csnc1C(=N)N | false | CCC1CCCC1C(C)C | c1cnsc1 | 157.198 | 39.6821 | 0.43577 | 4 | 2 | 17 | 71.99 |
CC1OC2=CSC(C#C)=C12 | C#Cc1scc2c1C(C)O2 | false | CCC1CCC2CC(C)C12 | c1scc2c1CO2 | 150.202 | 41.297 | 2.1828 | 2 | 0 | 16 | 9.23 |
NCC1C(O)C2=CSN=C12 | NCC1c2nscc2C1O | false | CCC1C(C)C2CCCC12 | c1snc2c1CC2 | 156.21 | 38.8692 | 0.2324 | 4 | 2 | 18 | 59.14 |
O=S(=O)(CC#N)C1CNC1 | N#CCS(=O)(=O)C1CNC1 | false | CCCC(C)(C)C1CCC1 | C1CNC1 | 160.198 | 36.0575 | -1.10342 | 4 | 1 | 18 | 69.96 |
CCCC1=CC(Cl)=CC=N1 | CCCc1cc(Cl)ccn1 | false | CCCC1CCCC(C)C1 | c1ccncc1 | 155.628 | 43.242 | 2.6875 | 1 | 0 | 20 | 12.89 |
CC1=C(C=C)S(=O)(=O)N=C1 | C=CC1=C(C)C=NS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)C=CC=N1 | 157.194 | 40.3088 | 0.8606 | 2 | 0 | 17 | 46.5 |
CCOS(=O)(=O)CNN=C | C=NNCS(=O)(=O)OCC | false | CCCCC(C)(C)CCC | 166.202 | 38.0975 | -0.4846 | 5 | 1 | 20 | 67.76 | |
CCOS(=O)(=O)NC=NC | CCOS(=O)(=O)NC=NC | true | CCCCC(C)(C)CCC | 166.202 | 38.0975 | -0.4846 | 4 | 1 | 20 | 67.76 | |
OC(=O)C#CC1=CN=CS1 | O=C(O)C#Cc1cncs1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 153.162 | 36.6278 | 0.5792 | 3 | 1 | 13 | 50.19 |
CCCN1SC(=N)N=C1C | CCCn1sc(=N)nc1C | false | CCCC1CC(C)CC1C | N=c1nc[nH]s1 | 157.242 | 40.9867 | 1.14249 | 4 | 1 | 21 | 41.67 |
O=C1N=CN=C2C=CSN12 | O=c1ncnc2ccsn12 | false | CC1CCCC2CCCC12 | O=c1ncnc2ccsn12 | 153.166 | 37.134 | 0.151 | 5 | 0 | 13 | 47.26 |
CCS(=O)(=O)CCC(N)=O | CCS(=O)(=O)CCC(N)=O | true | CCC(C)(C)CCC(C)C | 165.214 | 38.1392 | -0.7035 | 3 | 1 | 21 | 77.23 | |
CC12OC1S(=O)(=O)C1OC21 | CC12OC1S(=O)(=O)C1OC12 | false | CC1(C)C2CC2C2(C)CC12 | O=S1(=O)C2OC2C2OC21 | 162.166 | 30.8588 | -0.7453 | 4 | 0 | 16 | 59.2 |
C=C1C2NC2C(=C)S1(=O)=O | C=C1C2NC2C(=C)S1(=O)=O | true | CC1C2CC2C(C)C1(C)C | C=C1C2NC2C(=C)S1(=O)=O | 157.194 | 37.9115 | -0.2174 | 3 | 1 | 17 | 56.08 |
CC(C=C)C#CS(O)(=O)=O | C=CC(C)C#CS(=O)(=O)O | false | CCC(C)CCC(C)(C)C | 160.194 | 38.6856 | 0.6572 | 2 | 1 | 18 | 54.37 | |
CNCCS(=O)(=O)OC=C | C=COS(=O)(=O)CCNC | false | CCCCC(C)(C)CCC | 165.214 | 38.9955 | -0.3043 | 4 | 1 | 21 | 55.4 | |
CCC(C)C(O)S(C)(=O)=O | CCC(C)C(O)S(C)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 166.242 | 40.3056 | 0.3955 | 3 | 1 | 24 | 54.37 | |
CCC=CC1=CSC=C1O | CCC=Cc1cscc1O | false | CCCCC1CCCC1C | c1ccsc1 | 154.234 | 45.3088 | 2.8769 | 2 | 1 | 20 | 20.23 |
NC1=CSC=C1NCC=C | C=CCNc1cscc1N | false | CCCCC1CCCC1C | c1ccsc1 | 154.238 | 47.4181 | 1.9282 | 3 | 2 | 20 | 38.05 |
ONS(=O)(=O)CCC1CC1 | O=S(=O)(CCC1CC1)NO | false | CCC(C)(C)CCC1CC1 | C1CC1 | 165.214 | 36.05 | 0.0951 | 3 | 2 | 21 | 66.4 |
CN=C(N)C1CNS1(=O)=O | CN=C(N)C1CNS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CCN1 | 163.202 | 38.2569 | -1.725 | 3 | 2 | 19 | 84.55 |
COC1=C(SC=N1)C1CC1 | COc1ncsc1C1CC1 | false | CCC1CCCC1C1CC1 | c1ncc(C2CC2)s1 | 155.222 | 40.641 | 2.0291 | 3 | 0 | 19 | 22.12 |
COC1CN2C1=NSC2=N | COC1Cn2c1nsc2=N | false | CCC1CC2C(C)CCC12 | N=c1snc2n1CC2 | 157.198 | 35.7087 | 0.12517 | 5 | 1 | 17 | 50.9 |
CC1CC2=NC(=N)SN2O1 | CC1Cc2nc(=N)sn2O1 | false | CC1CC2CC(C)CC2C1 | N=c1nc2n(s1)OCC2 | 157.198 | 35.7047 | -0.20273 | 5 | 1 | 17 | 50.9 |
C1OC11CNC2=CSC=C12 | c1scc2c1NCC21CO1 | false | C1CC2CCC3(CC3)C2C1 | c1scc2c1NCC21CO1 | 153.206 | 40.4387 | 1.3991 | 3 | 1 | 17 | 24.56 |
COC(C)C1=C(Cl)C=CO1 | COC(C)c1occc1Cl | false | CCC(C)C1CCCC1C | c1ccoc1 | 160.6 | 39.142 | 2.6404 | 2 | 0 | 19 | 22.37 |
OS(=O)(=O)C1=NC=CC=N1 | O=S(=O)(O)c1ncccn1 | false | CC(C)(C)C1CCCCC1 | c1cncnc1 | 160.154 | 31.8466 | -0.2767 | 4 | 1 | 14 | 80.15 |
CCN1C=C(Cl)C(C=C)=N1 | C=Cc1nn(CC)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1cn[nH]c1 | 156.616 | 43.002 | 2.1994 | 2 | 0 | 19 | 17.82 |
CNCC(C)(N)S(O)(=O)=O | CNCC(C)(N)S(=O)(=O)O | false | CCCC(C)(C)C(C)(C)C | 168.218 | 38.0677 | -1.2315 | 4 | 3 | 22 | 92.42 | |
CC1(CS(=O)(=O)C1)OC=C | C=COC1(C)CS(=O)(=O)C1 | false | CCCC1(C)CC(C)(C)C1 | O=S1(=O)CCC1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 43.37 |
OC1=C(SC=C1Cl)C1CC1 | Oc1c(Cl)csc1C1CC1 | false | CC1CCC(C2CC2)C1C | c1csc(C2CC2)c1 | 174.652 | 42.9688 | 2.9845 | 2 | 1 | 17 | 20.23 |
NC1=NC=C(OCC=C)S1 | C=CCOc1cnc(N)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 156.21 | 42.2184 | 1.2901 | 4 | 1 | 18 | 48.14 |
CN(O)C(=S)NN1CCC1 | CN(O)C(=S)NN1CCC1 | true | CC(C)C(C)CC1CCC1 | C1CNC1 | 161.23 | 41.4732 | -0.1974 | 3 | 2 | 21 | 38.74 |
C=CCCC1=CNSC1=N | C=CCCc1c[nH]sc1=N | false | CCCCC1CCCC1C | N=c1cc[nH]s1 | 154.238 | 43.0424 | 1.67427 | 2 | 2 | 20 | 39.64 |
CC(C)C(O)S(=O)(=O)C=O | CC(C)C(O)S(=O)(=O)C=O | true | CCC(C)(C)C(C)C(C)C | 166.198 | 36.5151 | -0.4342 | 4 | 1 | 20 | 71.44 | |
CNC(=S)NC1=CNC=C1 | CNC(=S)Nc1cc[nH]c1 | false | CCC(C)CC1CCCC1 | c1cc[nH]c1 | 155.226 | 46.0731 | 0.9309 | 1 | 3 | 19 | 39.85 |
CC(C)OC1=CNC(=O)S1 | CC(C)Oc1c[nH]c(=O)s1 | false | CC(C)CC1CCC(C)C1 | O=c1[nH]ccs1 | 159.21 | 40.7037 | 1.2236 | 3 | 1 | 19 | 42.09 |
CCC1C(C)NC(=S)N1O | CCC1C(C)NC(=S)N1O | true | CCC1C(C)CC(C)C1C | S=C1NCCN1 | 160.242 | 42.9002 | 0.7328 | 2 | 2 | 22 | 35.5 |
COC1=C(Cl)C=NN1N=C | C=Nn1ncc(Cl)c1OC | false | CCC1CCC(C)C1CC | c1cn[nH]c1 | 159.576 | 38.736 | 1.0088 | 4 | 0 | 16 | 39.41 |
NCCOC1=CSN=C1N | NCCOc1csnc1N | false | CCCCC1CCCC1C | c1cnsc1 | 159.214 | 41.0758 | 0.0628 | 5 | 2 | 19 | 74.16 |
OC1=CSC2=C1C1OC1C2 | Oc1csc2c1C1OC1C2 | false | CC1CCC2CC3CC3C12 | c1cc2c(s1)CC1OC21 | 154.19 | 37.3018 | 1.4497 | 3 | 1 | 16 | 32.76 |
N=CN1CCC(=O)NC1=S | N=CN1CCC(=O)NC1=S | true | CCC1CCC(C)CC1C | O=C1CCNC(=S)N1 | 157.198 | 40.8474 | -0.29973 | 3 | 2 | 17 | 56.19 |
C=C1OCC2=C1SC(=N)N2 | C=C1OCc2[nH]c(=N)sc21 | false | CC1CC2CCC(C)C2C1 | C=C1OCc2[nH]c(=N)sc21 | 154.194 | 38.3474 | 1.05657 | 3 | 2 | 16 | 48.87 |
OC1=CSC2=C1C(=C)OC2 | C=C1OCc2scc(O)c21 | false | CC1CCC2CCC(C)C12 | C=C1OCc2sccc21 | 154.19 | 39.8068 | 1.9546 | 3 | 1 | 16 | 29.46 |
NC1=C(NC=N)SC(O)=C1 | N=CNc1sc(O)cc1N | false | CCCC1CC(C)CC1C | c1ccsc1 | 157.198 | 42.8026 | 1.05487 | 4 | 4 | 17 | 82.13 |
O=C1NOCC2=C1SC=C2 | O=C1NOCc2ccsc21 | false | CC1CCCC2CCCC12 | O=C1NOCc2ccsc21 | 155.178 | 36.5742 | 0.9231 | 3 | 1 | 15 | 38.33 |
CCC(=O)CC1=CC=CS1 | CCC(=O)Cc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 154.234 | 43.321 | 2.2697 | 2 | 0 | 20 | 17.07 |
C=COC(=O)S(=O)(=O)C#C | C#CS(=O)(=O)C(=O)OC=C | false | CCCC(C)C(C)(C)CC | 160.15 | 34.4308 | 0.272 | 4 | 0 | 14 | 60.44 | |
NCCC1CS(=O)(=O)NO1 | NCCC1CS(=O)(=O)NO1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CCON1 | 166.202 | 35.4669 | -1.4316 | 4 | 2 | 20 | 81.42 |
CON(CC1CC1)C(N)=S | CON(CC1CC1)C(N)=S | true | CCC(CC1CC1)C(C)C | C1CC1 | 160.242 | 43.2244 | 0.5034 | 2 | 1 | 22 | 38.49 |
CN(C)C(=O)C1=NC=NS1 | CN(C)C(=O)c1ncns1 | false | CC(C)C(C)C1CCCC1 | c1ncsn1 | 157.198 | 37.9265 | 0.2399 | 4 | 0 | 17 | 46.09 |
CCC1=NC(N)=CC=C1Cl | CCc1nc(N)ccc1Cl | false | CCC1CC(C)CCC1C | c1ccncc1 | 156.616 | 43.0374 | 1.8796 | 2 | 1 | 19 | 38.91 |
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