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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC#CCCC1=CN=CS1 | CC#CCCc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 151.234 | 43.885 | 2.099 | 2 | 0 | 19 | 12.89 |
CC1CN(C1)C1=CSN=C1 | CC1CN(c2cnsc2)C1 | false | CC1CC(C2CCCC2)C1 | c1nscc1N1CCC1 | 154.238 | 43.491 | 1.5992 | 3 | 0 | 20 | 16.13 |
CCCN1C=CCNC1=S | CCCN1C=CCNC1=S | true | CCCC1CCCCC1C | S=C1NC=CCN1 | 156.254 | 46.7377 | 1.1002 | 1 | 1 | 22 | 15.27 |
CCCC1=C(O)C=C(C)S1 | CCCc1sc(C)cc1O | false | CCCC1CC(C)CC1C | c1ccsc1 | 156.25 | 44.7158 | 2.71462 | 2 | 1 | 22 | 20.23 |
NC(=S)N1CC2CCC2O1 | NC(=S)N1CC2CCC2O1 | true | CC(C)C1CC2CCC2C1 | C1CC2ONCC12 | 158.226 | 41.0884 | 0.2558 | 2 | 1 | 20 | 38.49 |
NC1C2CN2C2=C1N=CS2 | NC1c2ncsc2N2CC12 | false | CC1C2CCCC2C2CC12 | c1nc2c(s1)N1CC1C2 | 153.21 | 40.1764 | 0.3451 | 4 | 1 | 17 | 41.92 |
CC1=C(O)C=CC(Cl)=C1N | Cc1c(O)ccc(Cl)c1N | false | CC1CCC(C)C(C)C1C | c1ccccc1 | 157.6 | 42.2662 | 1.93622 | 2 | 2 | 18 | 46.25 |
CN1CC(C)=CS(=O)(=O)N1 | CC1=CS(=O)(=O)NN(C)C1 | false | CC1CC(C)CC(C)(C)C1 | O=S1(=O)C=CCNN1 | 162.214 | 38.4425 | -0.33 | 3 | 1 | 20 | 49.41 |
NCCN1SC=C(Cl)C1=N | N=c1c(Cl)csn1CCN | false | CCCC1CCC(C)C1C | N=c1ccs[nH]1 | 177.66 | 42.2281 | 0.64117 | 4 | 2 | 18 | 54.8 |
OC1=C(CC=C)SC(=O)N1 | C=CCc1sc(=O)[nH]c1O | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 157.194 | 40.5055 | 0.8705 | 3 | 2 | 17 | 53.09 |
CC(=O)C1=NC(N)=C(N)S1 | CC(=O)c1nc(N)c(N)s1 | false | CC(C)C1CC(C)C(C)C1 | c1cscn1 | 157.198 | 40.9433 | 0.5101 | 5 | 2 | 17 | 82 |
NC1CC11OS(=O)(=O)C=C1 | NC1CC12C=CS(=O)(=O)O2 | false | CC1CC12CCC(C)(C)C2 | O=S1(=O)C=CC2(CC2)O1 | 161.182 | 34.4682 | -0.6701 | 4 | 1 | 17 | 69.39 |
CC(C)=CC1=NOC(=O)S1 | CC(C)=Cc1noc(=O)s1 | false | CC(C)CC1CCC(C)C1 | O=c1oncs1 | 157.194 | 39.975 | 1.5195 | 4 | 0 | 17 | 43.1 |
CC12CN1C(=S)NC1CC21 | CC12CN1C(=S)NC1CC12 | false | CC1CC2CC2C2(C)CC12 | S=C1NC2CC2C2CN12 | 154.238 | 42.7397 | 0.3373 | 1 | 1 | 20 | 15.04 |
CC1=CSC2=NC(C)=NN12 | Cc1nc2scc(C)n2n1 | false | CC1CC2CCC(C)C2C1 | c1nc2sccn2n1 | 153.21 | 40.338 | 1.40764 | 4 | 0 | 17 | 30.19 |
NC1=CC(=N)N(S1)C1CC1 | N=c1cc(N)sn1C1CC1 | false | CC1CC(C)C(C2CC2)C1 | N=c1ccsn1C1CC1 | 155.226 | 40.8471 | 0.94617 | 4 | 2 | 19 | 54.8 |
CC1=CC=C(N)C(O)=C1Cl | Cc1ccc(N)c(O)c1Cl | false | CC1CCC(C)C(C)C1C | c1ccccc1 | 157.6 | 42.2662 | 1.93622 | 2 | 2 | 18 | 46.25 |
NC12CC=CC1OS2(=O)=O | NC12CC=CC1OS2(=O)=O | true | CC1(C)CC2CCCC21C | O=S1(=O)OC2C=CCC21 | 161.182 | 34.4682 | -0.6701 | 4 | 1 | 17 | 69.39 |
CN(C)C1=NC=C(S1)C=C | C=Cc1cnc(N(C)C)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 154.238 | 46.532 | 1.8521 | 3 | 0 | 20 | 16.13 |
NCC(=C)C1CN1C(N)=S | C=C(CN)C1CN1C(N)=S | false | CCC(C)C1CC1C(C)C | C1CN1 | 157.242 | 45.4738 | -0.5709 | 2 | 2 | 21 | 55.05 |
N#CC1=CC2=C(CNC2)S1 | N#Cc1cc2c(s1)CNC2 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)CNC2 | 150.206 | 39.5777 | 1.22298 | 3 | 1 | 16 | 35.82 |
NC1=C(Cl)C=CC=C1CO | Nc1c(Cl)cccc1CO | false | CCC1CCCC(C)C1C | c1ccccc1 | 157.6 | 41.7872 | 1.4145 | 2 | 2 | 18 | 46.25 |
NC(C#C)C1=CSC(=O)S1 | C#CC(N)c1csc(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1sccs1 | 171.246 | 44.2274 | 0.8028 | 4 | 1 | 15 | 43.09 |
CC1CCS(=O)(=O)N(C)O1 | CC1CCS(=O)(=O)N(C)O1 | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)CCCON1 | 165.214 | 36.7138 | -0.0282 | 3 | 0 | 21 | 46.61 |
C=COC1=CS(=O)(=O)OC1 | C=COC1=CS(=O)(=O)OC1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CCO1 | 162.166 | 34.2368 | 0.3479 | 4 | 0 | 16 | 52.6 |
CON1NC=C(Cl)C1=NC | CN=c1c(Cl)c[nH]n1OC | false | CCC1CCC(C)C1CC | N=c1cc[nH][nH]1 | 161.592 | 37.7837 | 0.0585 | 3 | 1 | 18 | 42.31 |
OCC=NNC1=NSC=C1 | OCC=NNc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 157.198 | 41.3145 | 0.5331 | 5 | 2 | 17 | 57.51 |
C=CCCN1C=NSC1=O | C=CCCn1cnsc1=O | false | CCCCC1CCCC1C | O=c1[nH]cns1 | 156.21 | 41.188 | 0.8809 | 4 | 0 | 18 | 34.89 |
C=CC#CCC1=NSN=C1 | C=CC#CCc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 150.206 | 41.586 | 1.27 | 3 | 0 | 16 | 25.78 |
COC(C)=CC1=CC=NS1 | COC(C)=Cc1ccns1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 155.222 | 42.774 | 2.1503 | 3 | 0 | 19 | 22.12 |
CCS(=O)(=O)C(=C)OC=C | C=COC(=C)S(=O)(=O)CC | false | CCCC(C)C(C)(C)CC | 162.21 | 39.8828 | 1.0524 | 3 | 0 | 20 | 43.37 |
|
CC1=C2CN=CN=C2SN1 | CC1=C2CN=CN=C2SN1 | true | CC1CCC2CCCCC12 | C1=NCC2=CNSC2=N1 | 153.21 | 44.2207 | 0.9522 | 4 | 1 | 17 | 36.75 |
OC1=CC(Cl)=C(C=N1)C#N | N#Cc1cnc(O)cc1Cl | false | CCC1CCC(C)CC1C | c1ccncc1 | 154.556 | 35.6268 | 1.31228 | 3 | 1 | 13 | 56.91 |
CC1OC=C(C)CS1(=O)=O | CC1=COC(C)S(=O)(=O)C1 | false | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CC=COC1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
CC1C=CC2=C1SC(=O)O2 | CC1C=Cc2oc(=O)sc21 | false | CC1CC2CCC(C)C2C1 | O=c1oc2c(s1)CC=C2 | 154.19 | 40.304 | 1.8316 | 3 | 0 | 16 | 30.21 |
C1OCC1OC1=CC=NS1 | c1cc(OC2COC2)sn1 | false | C1CCC(CC2CCC2)C1 | c1cc(OC2COC2)sn1 | 157.194 | 37.349 | 0.9207 | 4 | 0 | 17 | 31.35 |
O=C1NC(=CS1)C1CCC1 | O=c1[nH]c(C2CCC2)cs1 | false | CC1CCC(C2CCC2)C1 | O=c1[nH]c(C2CCC2)cs1 | 155.222 | 41.5317 | 1.7039 | 2 | 1 | 19 | 32.86 |
O=C1C=CSN1CC1CC1 | O=c1ccsn1CC1CC1 | false | CC1CCCC1CC1CC1 | O=c1ccsn1CC1CC1 | 155.222 | 41.303 | 1.3198 | 3 | 0 | 19 | 22 |
CC12CCCC1NC(=S)N2 | CC12CCCC1NC(=S)N2 | true | CC1CC2CCCC2(C)C1 | S=C1NC2CCCC2N1 | 156.254 | 44.9134 | 0.7753 | 1 | 2 | 22 | 24.06 |
C=COCOC1=NSC=C1 | C=COCOc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 157.194 | 38.891 | 1.6395 | 4 | 0 | 17 | 31.35 |
CC1=NN2C(SN=C2C)=C1 | Cc1cc2snc(C)n2n1 | false | CC1CC2CCC(C)C2C1 | c1cc2sncn2n1 | 153.21 | 40.338 | 1.40764 | 4 | 0 | 17 | 30.19 |
OC1CCCS(=O)(=O)OC1 | O=S1(=O)CCCC(O)CO1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)CCCCCO1 | 166.198 | 34.9796 | -0.5125 | 4 | 1 | 20 | 63.6 |
CCOC=NNC(=S)NC | CCOC=NNC(=S)NC | true | CCCCCCC(C)CC | 161.23 | 44.9114 | 0.0601 | 3 | 2 | 21 | 45.65 |
|
CNC(=S)NC(C)C(N)=O | CNC(=S)NC(C)C(N)=O | true | CCC(C)CC(C)C(C)C | 161.23 | 43.4498 | -1.0459 | 2 | 3 | 21 | 67.15 |
|
CC1COC1C1=CSC=N1 | CC1COC1c1cscn1 | false | CC1CCC1C1CCCC1 | c1nc(C2CCO2)cs1 | 155.222 | 39.971 | 1.8505 | 3 | 0 | 19 | 22.12 |
COS(=O)(=O)NC(C)C#C | C#CC(C)NS(=O)(=O)OC | false | CCC(C)CC(C)(C)CC | 163.198 | 37.3595 | -0.5111 | 3 | 1 | 19 | 55.4 |
|
C=C1OC2=C(SC=C2)C1=C | C=c1oc2ccsc2c1=C | false | CC1CC2CCCC2C1C | C=c1oc2ccsc2c1=C | 150.202 | 44.385 | 1.3149 | 2 | 0 | 16 | 13.14 |
CS(=O)(=O)C(=O)C(O)C#C | C#CC(O)C(=O)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 162.166 | 34.6906 | -1.4483 | 4 | 1 | 16 | 71.44 |
|
CCN1CCC2=C1N=CS2 | CCN1CCc2scnc21 | false | CCC1CCC2CCCC12 | c1nc2c(s1)CCN2 | 154.238 | 43.705 | 1.5255 | 3 | 0 | 20 | 16.13 |
CC1=CC=C(S1)C(=O)CO | Cc1ccc(C(=O)CO)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 156.206 | 40.4723 | 1.23152 | 3 | 1 | 18 | 37.3 |
NC1CCC2=C1NSC2=N | N=c1s[nH]c2c1CCC2N | false | CC1CCC2C(C)CCC12 | N=c1s[nH]c2c1CCC2 | 155.226 | 39.7738 | 0.50167 | 3 | 3 | 19 | 65.66 |
COS(=O)(=O)OC=CC#C | C#CC=COS(=O)(=O)OC | false | CCCCCC(C)(C)CC | 162.166 | 34.9868 | 0.0411 | 4 | 0 | 16 | 52.6 |
|
CC1=NC=C(S1)C=CCO | Cc1ncc(C=CCO)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 155.222 | 42.9708 | 1.45702 | 3 | 1 | 19 | 33.12 |
CN1C(=S)NC=NC=C1C | CC1=CN=CNC(=S)N1C | false | CC1CCCCC(C)C1C | S=C1NC=CN=CN1 | 155.226 | 45.7457 | 0.6959 | 2 | 1 | 19 | 27.63 |
CON=C1SN(C)N=C1C | CON=c1sn(C)nc1C | false | CCCC1CC(C)CC1C | N=c1cn[nH]s1 | 159.214 | 38.394 | 0.25212 | 5 | 0 | 19 | 39.41 |
CC1=NC=NS(=O)(=O)C1=O | CC1=NC=NS(=O)(=O)C1=O | true | CC1CCCC(C)(C)C1C | O=C1C=NC=NS1(=O)=O | 160.154 | 35.5278 | -0.6544 | 4 | 0 | 14 | 75.93 |
COS(=O)(=O)C=CCCO | COS(=O)(=O)C=CCCO | true | CCCCCC(C)(C)CC | 166.198 | 36.7716 | -0.1413 | 4 | 1 | 20 | 63.6 |
|
O=S1(=O)CN2CC1NCC2 | O=S1(=O)CN2CCNC1C2 | false | CC1(C)CC2CCCC1C2 | O=S1(=O)CN2CCNC1C2 | 162.214 | 37.1505 | -1.3964 | 4 | 1 | 20 | 49.41 |
O=C1SC=CN1NC1CC1 | O=c1sccn1NC1CC1 | false | CC1CCCC1CC1CC1 | O=c1sccn1NC1CC1 | 156.21 | 40.9617 | 0.6157 | 4 | 1 | 18 | 34.03 |
CC=CON1SC(=N)N=C1 | CC=COn1cnc(=N)s1 | false | CCCCC1CCC(C)C1 | N=c1nc[nH]s1 | 157.198 | 37.3527 | 0.38627 | 5 | 1 | 17 | 50.9 |
CC(C1CC1)C1=NSC=N1 | CC(c1ncsn1)C1CC1 | false | CC(C1CCCC1)C1CC1 | c1nc(CC2CC2)ns1 | 154.238 | 41.048 | 2.0516 | 3 | 0 | 20 | 25.78 |
O=S1(=O)COC=CC1C#C | C#CC1C=COCS1(=O)=O | false | CCC1CCCCC1(C)C | O=S1(=O)CC=COC1 | 158.178 | 36.6328 | -0.0956 | 3 | 0 | 16 | 43.37 |
O=C1NC(C#C)=C(S1)C#N | C#Cc1[nH]c(=O)sc1C#N | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 150.162 | 37.5897 | 0.28938 | 3 | 1 | 12 | 56.65 |
O=S1(=O)CNCCC11CO1 | O=S1(=O)CNCCC12CO2 | false | CC1(C)CCCCC12CC2 | O=S1(=O)CNCCC12CO2 | 163.198 | 35.0895 | -0.9215 | 4 | 1 | 19 | 58.7 |
C1CNC2=CSN=C2OC1 | c1snc2c1NCCCO2 | false | C1CCC2CCCC2CC1 | c1snc2c1NCCCO2 | 156.21 | 40.7157 | 1.3375 | 4 | 1 | 18 | 34.15 |
NC(=S)NC1CC1C=NO | NC(=S)NC1CC1C=NO | true | CCCC1CC1CC(C)C | C1CC1 | 159.214 | 42.0946 | -0.3319 | 3 | 3 | 19 | 70.64 |
CN1C=C2SC(=O)NC2=N1 | Cn1cc2sc(=O)[nH]c2n1 | false | CC1CC2CC(C)CC2C1 | O=c1[nH]c2n[nH]cc2s1 | 155.182 | 39.2117 | 0.3231 | 4 | 1 | 15 | 50.68 |
CC(N)CS(=O)(=O)NC=C | C=CNS(=O)(=O)CC(C)N | false | CCCC(C)(C)CC(C)C | 164.23 | 40.7689 | -0.6035 | 3 | 2 | 22 | 72.19 |
|
O=C1CN2CC2S(=O)(=O)C1 | O=C1CN2CC2S(=O)(=O)C1 | true | CC1CC2CC2C(C)(C)C1 | O=C1CN2CC2S(=O)(=O)C1 | 161.182 | 34.1548 | -1.3744 | 4 | 0 | 17 | 54.22 |
CNC(C#C)C1=CSC=C1 | C#CC(NC)c1ccsc1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 151.234 | 44.9527 | 1.6418 | 2 | 1 | 19 | 12.03 |
CC1=C2C(Cl)=CSC2=NS1 | Cc1snc2scc(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2csnc2s1 | 189.692 | 47.244 | 3.31962 | 3 | 0 | 14 | 12.89 |
CC(CN)C=CS(N)(=O)=O | CC(C=CS(N)(=O)=O)CN | false | CCC(C)CCC(C)(C)C | 164.23 | 40.4656 | -0.6166 | 3 | 2 | 22 | 86.18 |
|
COC1=C(SC=N1)C(C)C | COc1ncsc1C(C)C | false | CCC1CCCC1C(C)C | c1cscn1 | 157.238 | 42.755 | 2.2751 | 3 | 0 | 21 | 22.12 |
CC1CC2=CSC=C2CN1 | CC1Cc2cscc2CN1 | false | CC1CCC2CCCC2C1 | c1scc2c1CCNC2 | 153.25 | 44.3247 | 1.7823 | 2 | 1 | 21 | 12.03 |
CC=C1NC(=O)NC(=S)N1 | CC=C1NC(=O)NC(=S)N1 | true | CCC1CC(C)CC(C)C1 | C=C1NC(=O)NC(=S)N1 | 157.198 | 41.1581 | 0.035 | 2 | 3 | 17 | 53.16 |
CC1=C(O)SC2=C1CNC2 | Cc1c(O)sc2c1CNC2 | false | CC1CC2CCCC2C1C | c1cc2c(s1)CNC2 | 155.222 | 41.2645 | 1.36532 | 3 | 2 | 19 | 32.26 |
NC(=S)N1CCC1CC=C | C=CCC1CCN1C(N)=S | false | CCCC1CCC1C(C)C | C1CNC1 | 156.254 | 46.7104 | 0.8804 | 1 | 1 | 22 | 29.26 |
COC(=O)C1=CN=C(C)S1 | COC(=O)c1cnc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.194 | 38.1905 | 1.23812 | 4 | 0 | 17 | 39.19 |
O=C1CNN=C2SNC=C12 | O=C1CNN=C2SNC=C12 | true | CC1CCCC2CCCC12 | O=C1CNN=C2SNC=C12 | 155.182 | 39.2544 | -0.3925 | 5 | 2 | 15 | 53.49 |
CC1=NSC(CCN)=C1Cl | Cc1nsc(CCN)c1Cl | false | CCCC1CCC(C)C1C | c1cnsc1 | 176.672 | 44.6194 | 1.60612 | 3 | 1 | 19 | 38.91 |
CS(=O)(=O)COC(=C)CO | C=C(CO)OCS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 166.198 | 37.0216 | -0.4889 | 4 | 1 | 20 | 63.6 |
|
OC=CC1=C(C=CS1)C#N | N#Cc1ccsc1C=CO | false | CCCC1CCCC1CC | c1ccsc1 | 151.19 | 40.6968 | 2.14848 | 3 | 1 | 15 | 44.02 |
C1C2CC3=NSC=C3C1N2 | c1snc2c1C1CC(C2)N1 | false | C1CC2CC3CC(C3)C2C1 | c1snc2c1C1CC(C2)N1 | 152.222 | 40.0997 | 1.1022 | 3 | 1 | 18 | 24.92 |
NN1C(=C)CCN(O)C1=S | C=C1CCN(O)C(=S)N1N | false | CC1CCC(C)C(C)C1C | C=C1CCNC(=S)N1 | 159.214 | 40.8739 | 0.0556 | 3 | 2 | 19 | 52.73 |
OC1=C2CCCC(N2)=C1Cl | Oc1c2[nH]c(c1Cl)CCC2 | false | CC1C2CCCC(C2)C1C | c1cc2[nH]c1CCC2 | 157.6 | 39.4925 | 1.8624 | 1 | 2 | 18 | 36.02 |
CN=C1SN=CN1CCO | CN=c1sncn1CCO | false | CCCC1CCCC1CC | N=c1[nH]cns1 | 159.214 | 38.6768 | -0.5326 | 5 | 1 | 19 | 50.41 |
CC1=CN=NC(C#C)=C1Cl | C#Cc1nncc(C)c1Cl | false | CCC1CCCC(C)C1C | c1ccnnc1 | 152.584 | 39.714 | 1.41972 | 2 | 0 | 15 | 25.78 |
CC1CCCCOS1(=O)=O | CC1CCCCOS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CCCCCO1 | 164.226 | 38.1848 | 0.9052 | 3 | 0 | 22 | 43.37 |
NC1=C2C3CC(N3)C2=CS1 | Nc1scc2c1C1CC2N1 | false | CC1CCC2C3CC(C3)C12 | c1scc2c1C1CC2N1 | 152.222 | 41.9661 | 1.4194 | 3 | 2 | 18 | 38.05 |
ClC1=CSC2=C1C1CC1O2 | Clc1csc2c1C1CC1O2 | false | CC1CCC2CC3CC3C12 | c1cc2c(s1)OC1CC21 | 172.636 | 41.103 | 2.6498 | 2 | 0 | 15 | 9.23 |
CN1CC2=CSC(C=O)=C12 | CN1Cc2csc(C=O)c21 | false | CCC1CCC2CC(C)C12 | c1scc2c1CN2 | 153.206 | 41.8135 | 1.5104 | 3 | 0 | 17 | 20.31 |
CC1C=CC2=C(N)SC=C12 | CC1C=Cc2c1csc2N | false | CC1CCC2C(C)CCC12 | C1=Cc2cscc2C1 | 151.234 | 46.1804 | 2.4606 | 2 | 1 | 19 | 26.02 |
C=CC1C(=N)NNS1(=O)=O | C=CC1C(=N)NNS1(=O)=O | true | CCC1C(C)CCC1(C)C | N=C1CS(=O)(=O)NN1 | 161.186 | 36.9029 | -1.04413 | 3 | 3 | 17 | 82.05 |
O=C1C2CC2S(=O)(=O)C1=O | O=C1C(=O)S(=O)(=O)C2CC12 | false | CC1C2CC2C(C)(C)C1C | O=C1C(=O)S(=O)(=O)C2CC12 | 160.15 | 30.8288 | -1.101 | 4 | 0 | 14 | 68.28 |
S=C1NN=CCN1CC#N | N#CCN1CC=NNC1=S | false | CCCC1CCCCC1C | S=C1NCC=NN1 | 154.198 | 41.4117 | -0.31412 | 3 | 1 | 16 | 51.42 |
O=S1(=O)NCCN1C1CC1 | O=S1(=O)NCCN1C1CC1 | true | CC1(C)CCCC1C1CC1 | O=S1(=O)NCCN1C1CC1 | 162.214 | 36.6505 | -0.7012 | 2 | 1 | 20 | 49.41 |
CCS(=O)(=O)N1C=CN=C1 | CCS(=O)(=O)n1ccnc1 | false | CCC(C)(C)C1CCCC1 | c1c[nH]cn1 | 160.198 | 37.0858 | 0.0809 | 4 | 0 | 18 | 51.96 |
CC=CC1=NN(N)C(=O)S1 | CC=Cc1nn(N)c(=O)s1 | false | CCCC1CC(C)C(C)C1 | O=c1[nH]ncs1 | 157.198 | 41.2324 | 0.0517 | 5 | 1 | 17 | 60.91 |
OC1CCCOCS1(=O)=O | O=S1(=O)COCCCC1O | false | CC1CCCCCC1(C)C | O=S1(=O)CCCCOC1 | 166.198 | 34.9796 | -0.5125 | 4 | 1 | 20 | 63.6 |
CC=C1CNC(=S)N1C=N | CC=C1CNC(=S)N1C=N | true | CCC1CCC(C)C1CC | C=C1CNC(=S)N1 | 155.226 | 44.9804 | 0.68737 | 2 | 2 | 19 | 39.12 |
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