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=C1CCC2C1CS2(=O)=O | C=C1CCC2C1CS2(=O)=O | true | CC1CCC2C1CC2(C)C | C=C1CCC2C1CS2(=O)=O | 158.222 | 39.4388 | 0.7496 | 2 | 0 | 20 | 34.14 |
NCCNCCS(O)(=O)=O | NCCNCCS(=O)(=O)O | false | CCCCCCC(C)(C)C | 168.218 | 38.3397 | -1.5775 | 4 | 3 | 22 | 92.42 | |
CNC1=NC2=C(O1)C=NS2 | CNc1nc2sncc2o1 | false | CCC1CC2CCCC2C1 | c1nc2sncc2o1 | 155.182 | 39.2277 | 1.326 | 5 | 1 | 15 | 50.95 |
CCN1CS(=O)(=O)C1CO | CCN1CS(=O)(=O)C1CO | true | CCC1CC(C)(C)C1CC | O=S1(=O)CNC1 | 165.214 | 37.0406 | -0.9874 | 4 | 1 | 21 | 57.61 |
CC1=C(CC#N)N=C(N)S1 | Cc1sc(N)nc1CC#N | false | CCCC1CC(C)CC1C | c1cscn1 | 153.21 | 40.5804 | 1.0998 | 4 | 1 | 17 | 62.7 |
OC1CCC2=C(C1)C=NS2 | OC1CCc2sncc2C1 | false | CC1CCC2CCCC2C1 | c1nsc2c1CCCC2 | 155.222 | 40.1458 | 0.9927 | 3 | 1 | 19 | 33.12 |
C1OC2C1OC1=CSC=C21 | c1scc2c1OC1COC21 | false | C1CC2CC3CCC3C2C1 | c1scc2c1OC1COC21 | 154.19 | 37.428 | 1.5804 | 3 | 0 | 16 | 18.46 |
CCC(N)CS(=O)(=O)NC | CCC(N)CS(=O)(=O)NC | true | CCC(C)CC(C)(C)CC | 166.246 | 41.1129 | -0.7271 | 3 | 2 | 24 | 72.19 | |
CNC1=C(C)SC(N1)=NC | CN=c1[nH]c(NC)c(C)s1 | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 157.242 | 44.4404 | 0.95682 | 3 | 2 | 21 | 40.18 |
C=C1N2C=CSC2=NC1=O | C=C1C(=O)N=C2SC=CN12 | false | CC1CC2CCCC2C1C | C=C1C(=O)N=C2SC=CN12 | 152.178 | 40.152 | 0.9163 | 3 | 0 | 14 | 32.67 |
CC1OS(=O)(=O)C2(N)CC12 | CC1OS(=O)(=O)C2(N)CC12 | true | CC1CC(C)(C)C2(C)CC12 | O=S1(=O)OCC2CC21 | 163.198 | 34.4922 | -0.5902 | 4 | 1 | 19 | 69.39 |
CCC=C1NC(=S)NC1=O | CCC=C1NC(=S)NC1=O | true | CCCC1CC(C)CC1C | C=C1NC(=S)NC1=O | 156.21 | 42.2504 | 0.2846 | 2 | 2 | 18 | 41.13 |
CC=C(C(C)O)S(O)(=O)=O | CC=C(C(C)O)S(=O)(=O)O | false | CCC(C(C)C)C(C)(C)C | 166.198 | 36.9864 | 0.1588 | 3 | 2 | 20 | 74.6 | |
CC1=NN(N)C(C=C)=C1Cl | C=Cc1c(Cl)c(C)nn1N | false | CCC1C(C)CC(C)C1C | c1cn[nH]c1 | 157.604 | 42.2154 | 1.20172 | 3 | 1 | 18 | 43.84 |
COC1CN(C=C1)C(N)=S | COC1C=CN(C(N)=S)C1 | false | CCC1CCC(C(C)C)C1 | C1=CNCC1 | 158.226 | 43.4284 | 0.0743 | 2 | 1 | 20 | 38.49 |
CN=C(C)NS(=O)(=O)C#C | C#CS(=O)(=O)NC(C)=NC | false | CCC(C)CC(C)(C)CC | 160.198 | 39.9215 | -0.4553 | 3 | 1 | 18 | 58.53 | |
CNC(C)S(=O)(=O)CCO | CNC(C)S(=O)(=O)CCO | true | CCCC(C)(C)C(C)CC | 167.23 | 39.3943 | -1.0411 | 4 | 2 | 23 | 66.4 | |
OC(CC1=CSC=C1)C=C | C=CC(O)Cc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 154.234 | 44.2268 | 1.8375 | 2 | 1 | 20 | 20.23 |
CCNC1=CC(Cl)=C(O)O1 | CCNc1cc(Cl)c(O)o1 | false | CCCC1CC(C)C(C)C1 | c1ccoc1 | 161.588 | 39.5465 | 2.0704 | 3 | 2 | 18 | 45.4 |
COC1=CN(C)C(N)=C1Cl | COc1cn(C)c(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 160.604 | 41.3874 | 1.2693 | 3 | 1 | 19 | 40.18 |
NC(=CS(N)(=O)=O)C1CC1 | NC(=CS(N)(=O)=O)C1CC1 | true | CC(CC(C)(C)C)C1CC1 | C1CC1 | 162.214 | 38.1016 | -0.515 | 3 | 2 | 20 | 86.18 |
OC1=CNC(N2CC2)=C1Cl | Oc1c[nH]c(N2CC2)c1Cl | false | CC1CCC(C2CC2)C1C | c1c[nH]c(N2CC2)c1 | 158.588 | 39.6805 | 1.1937 | 2 | 2 | 17 | 39.03 |
C=C1CC(=O)C2=C1SN=N2 | C=C1CC(=O)c2nnsc21 | false | CC1CC(C)C2CCCC12 | C=C1CC(=O)c2nnsc21 | 152.178 | 37.8905 | 1.1377 | 4 | 0 | 14 | 42.85 |
CN(C)C1=C(SC=N1)C#N | CN(C)c1ncsc1C#N | false | CCC1CCCC1C(C)C | c1cscn1 | 153.21 | 41.156 | 1.08078 | 4 | 0 | 17 | 39.92 |
CCC(C=O)C1=NN=NS1 | CCC(C=O)c1nnns1 | false | CCC(CC)C1CCCC1 | c1nnns1 | 157.198 | 36.8 | 0.6256 | 5 | 0 | 17 | 55.74 |
NCC(=C)C1=C(O)C=NS1 | C=C(CN)c1sncc1O | false | CCC(C)C1CCCC1C | c1cnsc1 | 156.21 | 41.8672 | 0.8206 | 4 | 2 | 18 | 59.14 |
CC1C=CC=C1S(O)(=O)=O | CC1C=CC=C1S(=O)(=O)O | false | CC1CCCC1C(C)(C)C | C1=CCC=C1 | 160.194 | 37.9356 | 0.964 | 2 | 1 | 18 | 54.37 |
NC1=C(N)C2=C(O1)N=CS2 | Nc1oc2ncsc2c1N | false | CC1CC2CCCC2C1C | c1cc2scnc2o1 | 155.182 | 40.7108 | 1.0537 | 5 | 2 | 15 | 78.07 |
O=CC1=NSC=C1CC#N | N#CCc1csnc1C=O | false | CCCC1CCCC1CC | c1cnsc1 | 152.178 | 36.8185 | 1.02168 | 4 | 0 | 14 | 53.75 |
CC#CC1=CC(=CS1)C#N | CC#Cc1cc(C#N)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 147.202 | 41.586 | 1.99118 | 2 | 0 | 15 | 23.79 |
ON1SC2=C(CC=C2)C1=N | N=c1c2c(sn1O)C=CC2 | false | CC1CC2CCCC2C1C | N=c1[nH]sc2c1CC=C2 | 154.194 | 38.0862 | 0.83567 | 4 | 2 | 16 | 49.01 |
O=S1(=O)NC2CCC=CC12 | O=S1(=O)NC2CCC=CC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)NC2CCC=CC21 | 159.21 | 38.0055 | 0.0066 | 2 | 1 | 19 | 46.17 |
CNC(=S)N(C)C=CC=O | CNC(=S)N(C)C=CC=O | true | CCCCC(C)C(C)CC | 158.226 | 44.6247 | 0.1351 | 2 | 1 | 20 | 32.34 | |
CC1=CCCC2=CSN=C12 | CC1=CCCc2csnc21 | false | CC1CCCC2CCCC12 | C1=Cc2nscc2CC1 | 151.234 | 44.086 | 2.4926 | 2 | 0 | 19 | 12.89 |
N=CN1CC2=CSC=C2N1 | N=CN1Cc2cscc2N1 | false | CCC1CC2CCCC2C1 | c1scc2c1CNN2 | 153.21 | 42.2684 | 1.49767 | 3 | 2 | 17 | 39.12 |
CS(=O)(=O)C1CNCCN1 | CS(=O)(=O)C1CNCCN1 | true | CC(C)(C)C1CCCCC1 | C1CNCCN1 | 164.23 | 39.5042 | -1.4501 | 4 | 2 | 22 | 58.2 |
CCC12CC1NC(=S)NN2 | CCC12CC1NC(=S)NN2 | true | CCC12CCC(C)CC1C2 | S=C1NNC2CC2N1 | 157.242 | 43.4321 | -0.1102 | 2 | 3 | 21 | 36.09 |
CC1=C(C)C(CCO)=NS1 | Cc1snc(CCO)c1C | false | CCCC1CCC(C)C1C | c1cnsc1 | 157.238 | 42.3778 | 1.29474 | 3 | 1 | 21 | 33.12 |
OC1C=CC2=C1NC(=N)S2 | N=c1[nH]c2c(s1)C=CC2O | false | CC1CC2CCC(C)C2C1 | N=c1[nH]c2c(s1)C=CC2 | 154.194 | 38.5182 | 0.61587 | 3 | 3 | 16 | 59.87 |
N=CNOC1CCS1(=O)=O | N=CNOC1CCS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCC1 | 164.186 | 35.1962 | -0.74073 | 4 | 2 | 18 | 79.25 |
C=CN1C=CSC1=NC=N | C=Cn1ccsc1=NC=N | false | CCCC1CCCC1CC | N=c1[nH]ccs1 | 153.21 | 43.0427 | 1.15787 | 3 | 1 | 17 | 41.14 |
OC1=CSC(CC2CC2)=N1 | Oc1csc(CC2CC2)n1 | false | CC1CCC(CC2CC2)C1 | c1csc(CC2CC2)n1 | 155.222 | 40.2068 | 1.8012 | 3 | 1 | 19 | 33.12 |
NC(=S)NC(=C)C1CCO1 | C=C(NC(N)=S)C1CCO1 | false | CC(C)CC(C)C1CCC1 | C1COC1 | 158.226 | 43.4181 | 0.1222 | 2 | 2 | 20 | 47.28 |
CC1=NC(CN2CC2)=NS1 | Cc1nc(CN2CC2)ns1 | false | CC1CCC(CC2CC2)C1 | c1nc(CN2CC2)ns1 | 155.226 | 39.923 | 0.66212 | 4 | 0 | 19 | 28.79 |
C=C1C2(CC2)C=CS1(=O)=O | C=C1C2(C=CS1(=O)=O)CC2 | false | CC1C(C)(C)CCC12CC2 | C=C1C2(C=CS1(=O)=O)CC2 | 156.206 | 38.8668 | 1.2224 | 2 | 0 | 18 | 34.14 |
CC1OC=CC1NC(N)=S | CC1OC=CC1NC(N)=S | true | CC(C)CC1CCCC1C | C1=COCC1 | 158.226 | 43.3961 | 0.1206 | 2 | 2 | 20 | 47.28 |
OC1CC1S(=O)(=O)C1CO1 | O=S(=O)(C1CO1)C1CC1O | false | CC1CC1C(C)(C)C1CC1 | O=S(=O)(C1CC1)C1CO1 | 164.182 | 33.0716 | -1.1093 | 4 | 1 | 18 | 66.9 |
CC1OC2COC2S1(=O)=O | CC1OC2COC2S1(=O)=O | true | CC1CC2CCC2C1(C)C | O=S1(=O)COC2COC21 | 164.182 | 32.9948 | -0.4977 | 4 | 0 | 18 | 52.6 |
ON1SN=CC1=NCC=C | C=CCN=c1cnsn1O | false | CCCCC1CCCC1C | N=c1cns[nH]1 | 157.198 | 37.9155 | 0.2686 | 5 | 1 | 17 | 50.41 |
COC(C#CC)S(N)(=O)=O | CC#CC(OC)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 163.198 | 37.3542 | -0.7293 | 3 | 1 | 19 | 69.39 | |
CN=C1NCC2=CSN=C12 | CN=C1NCc2csnc21 | false | CCC1CCC2CCCC12 | N=C1NCc2csnc21 | 153.21 | 41.4147 | 0.6227 | 3 | 1 | 17 | 37.28 |
O=CC1CC2=C(C1)N=NS2 | O=CC1Cc2nnsc2C1 | false | CCC1CC2CCCC2C1 | C1Cc2nnsc2C1 | 154.194 | 36.871 | 0.4518 | 4 | 0 | 16 | 42.85 |
OC1=CN2OC=C(Cl)C2=C1 | Oc1cc2c(Cl)con2c1 | false | CC1CC2CCC(C)C2C1 | c1cc2ccon2c1 | 157.556 | 36.3378 | 1.8913 | 3 | 1 | 14 | 37.78 |
CC1=CS(=O)(=O)CNCC1 | CC1=CS(=O)(=O)CNCC1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CCCNC1 | 161.226 | 40.1635 | 0.2558 | 3 | 1 | 21 | 46.17 |
NC1COS(=O)(=O)C=C1N | NC1=CS(=O)(=O)OCC1N | false | CC1CCC(C)(C)CC1C | O=S1(=O)C=CCCO1 | 164.186 | 35.1176 | -1.5262 | 5 | 2 | 18 | 95.41 |
CCC1=NSN=C1CNC | CCc1nsnc1CNC | false | CCCC1CCCC1CC | c1cnsn1 | 157.242 | 42.0507 | 0.8199 | 4 | 1 | 21 | 37.81 |
CNS(=O)(=O)CC1(C)CN1 | CNS(=O)(=O)CC1(C)CN1 | true | CCC(C)(C)CC1(C)CC1 | C1CN1 | 164.23 | 39.2542 | -1.1025 | 3 | 2 | 22 | 68.11 |
C#CC1=CC2=C(CCC2)S1 | C#Cc1cc2c(s1)CCC2 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)CCC2 | 148.23 | 44.279 | 2.2181 | 1 | 0 | 18 | 0 |
CNC(=S)NC(=C)CC#C | C#CCC(=C)NC(=S)NC | false | CCCC(C)CC(C)CC | 154.238 | 47.3834 | 0.6173 | 1 | 2 | 20 | 24.06 | |
CC(=C)OC=CS(N)(=O)=O | C=C(C)OC=CS(N)(=O)=O | false | CC(C)CCCC(C)(C)C | 163.198 | 38.1462 | 0.2963 | 3 | 1 | 19 | 69.39 | |
C=COCCS(=O)(=O)C=O | C=COCCS(=O)(=O)C=O | true | CCCCCC(C)(C)CC | 164.182 | 36.6863 | -0.2485 | 4 | 0 | 18 | 60.44 | |
C1NC11CNC2=CSC=C12 | c1scc2c1NCC21CN1 | false | C1CC2CCC3(CC3)C2C1 | c1scc2c1NCC21CN1 | 152.222 | 42.4894 | 0.9721 | 3 | 2 | 18 | 33.97 |
CNCS(=O)(=O)C(C)CO | CNCS(=O)(=O)C(C)CO | true | CCCC(C)(C)C(C)CC | 167.23 | 39.3943 | -1.0411 | 4 | 2 | 23 | 66.4 | |
NC(=S)N(O)C1CCC=C1 | NC(=S)N(O)C1C=CCC1 | false | CC(C)C(C)C1CCCC1 | C1=CCCC1 | 158.226 | 42.5729 | 0.6398 | 2 | 2 | 20 | 49.49 |
CCC1(O)CC(O)S1(=O)=O | CCC1(O)CC(O)S1(=O)=O | true | CCC1(C)CC(C)C1(C)C | O=S1(=O)CCC1 | 166.198 | 34.7844 | -0.7781 | 4 | 2 | 20 | 74.6 |
CC1=NC=C(S1)C(=C)C=C | C=CC(=C)c1cnc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 151.234 | 46.082 | 2.65072 | 2 | 0 | 19 | 12.89 |
CC1NNC(=S)N2CC12C | CC1NNC(=S)N2CC12C | true | CC1CCC(C)C2(C)CC12 | S=C1NNCC2CN12 | 157.242 | 43.4424 | -0.1581 | 2 | 2 | 21 | 27.07 |
NCC=COC1=CN=CS1 | NCC=COc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 156.21 | 40.9364 | 0.9943 | 4 | 1 | 18 | 48.14 |
C=C(C=O)N1CCS1(=O)=O | C=C(C=O)N1CCS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CCN1 | 161.182 | 35.6968 | -0.6556 | 3 | 0 | 17 | 54.45 |
O=C1N=CN2CC2S1(=O)=O | O=C1N=CN2CC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=C1N=CN2CC2S1(=O)=O | 160.154 | 33.3018 | -0.7952 | 4 | 0 | 14 | 66.58 |
O=S1(=O)NNC2CCOC12 | O=S1(=O)NNC2CCOC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NNC2CCOC21 | 164.186 | 33.3362 | -1.461 | 4 | 2 | 18 | 67.43 |
NS(=O)(=O)NNCCC#C | C#CCCNNS(N)(=O)=O | false | CCCCCCC(C)(C)C | 163.202 | 37.6956 | -1.6926 | 3 | 3 | 19 | 84.22 | |
OC(=CC1=CSN=C1)C#N | N#CC(O)=Cc1cnsc1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 152.178 | 38.3328 | 1.56558 | 4 | 1 | 14 | 56.91 |
CC1=COC2=C(O)SN=C12 | Cc1coc2c(O)snc12 | false | CC1CCC2C(C)CCC12 | c1cc2nscc2o1 | 155.178 | 38.2878 | 1.90332 | 4 | 1 | 15 | 46.26 |
COC1=CS(=O)(=O)CC1O | COC1=CS(=O)(=O)CC1O | true | CCC1CC(C)(C)CC1C | O=S1(=O)C=CCC1 | 164.182 | 34.8856 | -0.7365 | 4 | 1 | 18 | 63.6 |
CC1=NSC2=C1C(=O)N=C2 | Cc1nsc2c1C(=O)N=C2 | false | CC1CCC2CCC(C)C12 | O=C1N=Cc2sncc21 | 152.178 | 38.7755 | 1.02422 | 3 | 0 | 14 | 42.32 |
COC1CC1C1=CN=NS1 | COC1CC1c1cnns1 | false | CCC1CC1C1CCCC1 | c1nnsc1C1CC1 | 156.21 | 38.064 | 1.0404 | 4 | 0 | 18 | 35.01 |
CCN(CC)CS(O)(=O)=O | CCN(CC)CS(=O)(=O)O | false | CCC(CC)CC(C)(C)C | 167.23 | 39.3366 | 0.1735 | 3 | 1 | 23 | 57.61 | |
NC(CC1=NC=NS1)C#C | C#CC(N)Cc1ncns1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 153.21 | 40.4214 | 0.0411 | 4 | 1 | 17 | 51.8 |
CNCC1=CSC=C1NC | CNCc1cscc1NC | false | CCCC1CCCC1CC | c1ccsc1 | 156.254 | 46.6294 | 1.5092 | 3 | 2 | 22 | 24.06 |
OC1=CC=C2NC(=N)SN12 | N=c1[nH]c2ccc(O)n2s1 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]c2cccn2s1 | 155.182 | 37.1442 | 0.51397 | 4 | 3 | 15 | 64.28 |
CN(C=N)C(=S)NC(C)=C | C=C(C)NC(=S)N(C)C=N | false | CCC(C)C(C)CC(C)C | 157.242 | 47.0944 | 0.93337 | 2 | 2 | 21 | 39.12 | |
OC12CC(O)(C=C1)S2(=O)=O | O=S1(=O)C2(O)C=CC1(O)C2 | false | CC12CCC(C)(C1)C2(C)C | O=S1(=O)C2C=CC1C2 | 162.166 | 32.5764 | -1.2481 | 4 | 2 | 16 | 74.6 |
CC1=C(O)C2=C(CCC2)S1 | Cc1sc2c(c1O)CCC2 | false | CC1CC2CCCC2C1C | c1cc2c(s1)CCC2 | 154.234 | 42.7458 | 2.25082 | 2 | 1 | 20 | 20.23 |
CC1CC2=C(Cl)C=CC=C12 | CC1Cc2c(Cl)cccc21 | false | CC1CC2C(C)CCCC12 | c1ccc2c(c1)CC2 | 152.624 | 43.571 | 2.9996 | 0 | 0 | 19 | 0 |
CC1=CC(=C(N)S1)[N+]([O-])=O | Cc1cc([N+](=O)[O-])c(N)s1 | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 158.182 | 40.1228 | 1.54692 | 4 | 1 | 16 | 69.16 |
NC(=N)C1=CC(O)=C(N)S1 | N=C(N)c1cc(O)c(N)s1 | false | CC(C)C1CC(C)C(C)C1 | c1ccsc1 | 157.198 | 41.4123 | 0.31997 | 4 | 4 | 17 | 96.12 |
NS(=O)(=O)C(=O)NCC#C | C#CCNC(=O)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 162.17 | 35.3389 | -1.3823 | 3 | 2 | 16 | 89.26 | |
C1C2NC3=C(OC12)N=NS3 | C1C2Nc3snnc3OC12 | false | C1CC2CC3CC3CC2C1 | C1C2Nc3snnc3OC12 | 155.182 | 36.3527 | 0.4833 | 5 | 1 | 15 | 47.04 |
C=CC1=C(C#C)C(=O)SN1 | C#Cc1c(C=C)[nH]sc1=O | false | CCC1CCC(C)C1CC | O=c1cc[nH]s1 | 151.19 | 42.9657 | 1.0607 | 2 | 1 | 15 | 32.86 |
CN1C(CN)CONC1=S | CN1C(=S)NOCC1CN | false | CCC1CCCC(C)C1C | S=C1NCCON1 | 161.23 | 42.2911 | -0.9348 | 3 | 2 | 21 | 50.52 |
CC1C2ONS(=O)(=O)C12N | CC1C2ONS(=O)(=O)C12N | true | CC1C2CCC(C)(C)C12C | O=S1(=O)NOC2CC21 | 164.186 | 33.0109 | -1.4757 | 4 | 2 | 18 | 81.42 |
CCN1N=COCS1(=O)=O | CCN1N=COCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)COC=NN1 | 164.186 | 35.7438 | -0.4309 | 4 | 0 | 18 | 58.97 |
CN1CCC(N)S(=O)(=O)N1 | CN1CCC(N)S(=O)(=O)N1 | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CCCNN1 | 165.218 | 37.2779 | -1.5589 | 4 | 2 | 21 | 75.43 |
ClC1=CSC=C1CNC=N | N=CNCc1cscc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 174.656 | 44.9524 | 2.09817 | 2 | 2 | 17 | 35.88 |
CC1=C(CC#C)NC=C1Cl | C#CCc1[nH]cc(Cl)c1C | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 153.612 | 43.0767 | 2.15222 | 0 | 1 | 18 | 15.79 |
C=CCC(=O)C1=CC=CS1 | C=CCC(=O)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 152.218 | 43.4635 | 2.5069 | 2 | 0 | 18 | 17.07 |
C=NNC1=NSC(=C1)C#C | C#Cc1cc(NN=C)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 151.194 | 43.2207 | 1.1519 | 4 | 1 | 15 | 37.28 |
NNC(=N)C1=CC=C(O)S1 | N=C(NN)c1ccc(O)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 157.198 | 40.1356 | 0.24237 | 4 | 4 | 17 | 82.13 |
CC(C)CCNS(C)(=O)=O | CC(C)CCNS(C)(=O)=O | true | CC(C)CCCC(C)(C)C | 165.258 | 42.3015 | 0.5817 | 2 | 1 | 25 | 46.17 |
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