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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1C(N)C1S(N)(=O)=O | CCC1C(N)C1S(N)(=O)=O | true | CCC1C(C)C1C(C)(C)C | C1CC1 | 164.23 | 38.6516 | -0.9894 | 3 | 2 | 22 | 86.18 |
NC(=C)C1=C(O)C=C(N)S1 | C=C(N)c1sc(N)cc1O | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 156.21 | 43.6176 | 0.9653 | 4 | 3 | 18 | 72.27 |
CC1(CN)C=NNS1(=O)=O | CC1(CN)C=NNS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CC=NN1 | 163.202 | 38.0069 | -1.3774 | 4 | 2 | 19 | 84.55 |
NC(=S)NC(=N)C(=O)C=C | C=CC(=O)C(=N)NC(N)=S | false | CCC(C)C(C)CC(C)C | 157.198 | 42.8518 | -0.44803 | 3 | 3 | 17 | 78.97 |
|
CS(=O)(=O)C1CCN1C=N | CS(=O)(=O)C1CCN1C=N | true | CCC1CCC1C(C)(C)C | C1CNC1 | 162.214 | 38.7385 | -0.33013 | 3 | 1 | 20 | 61.23 |
CS(=O)(=O)N1CC1C1CC1 | CS(=O)(=O)N1CC1C1CC1 | true | CC(C)(C)C1CC1C1CC1 | C1CC1C1CN1 | 161.226 | 38.0618 | 0.0402 | 2 | 0 | 21 | 37.15 |
CC1(CS(=O)(=O)O1)C(N)=N | CC1(C(=N)N)CS(=O)(=O)O1 | false | CC(C)C1(C)CC(C)(C)C1 | O=S1(=O)CCO1 | 164.186 | 35.1909 | -0.95893 | 4 | 2 | 18 | 93.24 |
CCN=C1SNC(C=C)=C1 | C=Cc1cc(=NCC)s[nH]1 | false | CCCC1CCC(CC)C1 | N=c1cc[nH]s1 | 154.238 | 44.8647 | 1.6398 | 2 | 1 | 20 | 28.15 |
S=C1NCC2(CC2)C=NN1 | S=C1NCC2(C=NN1)CC2 | false | CC1CCCC2(CC1)CC2 | S=C1NCC2(C=NN1)CC2 | 155.226 | 43.8954 | 0.2301 | 2 | 2 | 19 | 36.42 |
C=C1C=CC2C1OS2(=O)=O | C=C1C=CC2C1OS2(=O)=O | true | CC1CCC2C1CC2(C)C | C=C1C=CC2C1OS2(=O)=O | 158.178 | 35.8608 | 0.2096 | 3 | 0 | 16 | 43.37 |
NC(=S)NCC(C=C)C#N | C=CC(C#N)CNC(N)=S | false | CCC(CC)CCC(C)C | 155.226 | 44.0881 | 0.14538 | 2 | 2 | 19 | 61.84 |
|
C1NCC2=C(SN=N2)C=C1 | C1=Cc2snnc2CNC1 | false | C1CCC2CCCC2CC1 | C1=Cc2snnc2CNC1 | 153.21 | 40.6497 | 0.6545 | 4 | 1 | 17 | 37.81 |
CC1NN=C2N(C)SC=C12 | CC1NN=C2C1=CSN2C | false | CC1CCC2C(C)CCC12 | C1=C2CNN=C2NS1 | 155.226 | 43.4697 | 0.7691 | 4 | 1 | 19 | 27.63 |
CCCS(=O)(=O)N(C)OC | CCCS(=O)(=O)N(C)OC | true | CCCC(C)(C)C(C)CC | 167.23 | 38.8498 | 0.2194 | 3 | 0 | 23 | 46.61 |
|
C1C2CN1C1=C(C2)SC=C1 | c1cc2c(s1)CC1CN2C1 | false | C1CC2CC3CC(C3)C2C1 | c1cc2c(s1)CC1CN2C1 | 151.234 | 43.726 | 1.7404 | 2 | 0 | 19 | 3.24 |
NN1C2CCC=C2NC1=S | NN1C(=S)NC2=CCCC21 | false | CC1CC2CCCC2C1C | S=C1NC2=CCCC2N1 | 155.226 | 42.8651 | 0.0965 | 2 | 2 | 19 | 41.29 |
O=CC1=COC2=CSC=C12 | O=Cc1coc2cscc12 | false | CCC1CCC2CCCC12 | c1cc2cscc2o1 | 152.174 | 39.4785 | 2.3068 | 3 | 0 | 14 | 30.21 |
NCCN1SC(=O)C=C1N | NCCn1sc(=O)cc1N | false | CCCC1CC(C)CC1C | O=c1cc[nH]s1 | 159.214 | 42.0458 | -0.5493 | 5 | 2 | 19 | 74.04 |
COCOC1=CC=C(C)S1 | COCOc1ccc(C)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 158.222 | 41.56 | 2.03922 | 3 | 0 | 20 | 18.46 |
CCCC(NC)S(C)(=O)=O | CCCC(NC)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 165.258 | 42.5995 | 0.3766 | 3 | 1 | 25 | 46.17 |
|
CC(=C)CNS(=O)(=O)C#N | C=C(C)CNS(=O)(=O)C#N | false | CCC(C)(C)CCC(C)C | 160.198 | 37.3495 | -0.03702 | 3 | 1 | 18 | 69.96 |
|
CCC1=C(N)SC(=N)N1C | CCc1c(N)sc(=N)n1C | false | CCC1C(C)CC(C)C1C | N=c1[nH]ccs1 | 157.242 | 42.9351 | 0.71067 | 4 | 2 | 21 | 54.8 |
NN1C(=N)SC=C1C1CO1 | N=c1scc(C2CO2)n1N | false | CC1CCC(C2CC2)C1C | N=c1[nH]c(C2CO2)cs1 | 157.198 | 37.0071 | -0.18583 | 5 | 2 | 17 | 67.33 |
CC1NCC1ONC(N)=S | CC1NCC1ONC(N)=S | true | CC(C)CCC1CCC1C | C1CNC1 | 161.23 | 42.2588 | -0.8885 | 3 | 3 | 21 | 59.31 |
CC1=C(OC(N)=C1Cl)C=C | C=Cc1oc(N)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | c1ccoc1 | 157.6 | 42.9584 | 2.46662 | 2 | 1 | 18 | 39.16 |
CC1NS(=O)(=O)NC2CC12 | CC1NS(=O)(=O)NC2CC12 | true | CC1CC(C)(C)CC2CC12 | O=S1(=O)NCC2CC2N1 | 162.214 | 36.5482 | -0.799 | 2 | 2 | 20 | 58.2 |
CCN(C)N=C1ON=CS1 | CCN(C)N=c1oncs1 | false | CCC(C)CC1CCCC1 | N=c1oncs1 | 159.214 | 38.247 | 0.5035 | 5 | 0 | 19 | 41.63 |
OC1=CC2=C(S1)C(=O)NC2 | O=C1NCc2cc(O)sc21 | false | CC1CC2CCC(C)C2C1 | O=C1NCc2ccsc21 | 155.178 | 37.154 | 0.6971 | 3 | 2 | 15 | 49.33 |
CC1CS(=O)(=O)CC11CN1 | CC1CS(=O)(=O)CC12CN2 | false | CC1CC(C)(C)CC12CC2 | O=S1(=O)CCC2(CN2)C1 | 161.226 | 38.5515 | -0.6071 | 3 | 1 | 21 | 56.08 |
CC(C)(O)C1=NC(N)=NS1 | CC(C)(O)c1nc(N)ns1 | false | CC1CCC(C(C)(C)C)C1 | c1ncsn1 | 159.214 | 39.5662 | 0.3477 | 5 | 2 | 19 | 72.03 |
CCS(=O)(=O)C(C=C)=NO | C=CC(=NO)S(=O)(=O)CC | false | CCC(CC)C(C)(C)CC | 163.198 | 38.8793 | 0.3948 | 4 | 1 | 19 | 66.73 |
|
CC1NC(=S)N2N=CCC12 | CC1NC(=S)N2N=CCC12 | true | CC1CC(C)C2CCCC12 | S=C1NCC2CC=NN12 | 155.226 | 43.9317 | 0.3231 | 2 | 1 | 19 | 27.63 |
CNN(C(N)=S)C(=C)C#C | C#CC(=C)N(NC)C(N)=S | false | CCC(C)C(CC)C(C)C | 155.226 | 45.6571 | -0.1867 | 2 | 2 | 19 | 41.29 |
|
CC(O)C1=C(O)SC(C)=N1 | Cc1nc(C(C)O)c(O)s1 | false | CC1CC(C)C(C(C)C)C1 | c1cscn1 | 159.21 | 39.1496 | 1.21042 | 4 | 2 | 19 | 53.35 |
CC(O)C(=C)C1=CC=NS1 | C=C(c1ccns1)C(C)O | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 155.222 | 42.8288 | 1.5371 | 3 | 1 | 19 | 33.12 |
O=S1(=O)CNCC(C1)C#N | N#CC1CNCS(=O)(=O)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CCCNC1 | 160.198 | 35.7595 | -0.89832 | 4 | 1 | 18 | 69.96 |
CNC(C)CC1=CN=NS1 | CNC(C)Cc1cnns1 | false | CCC(C)CC1CCCC1 | c1csnn1 | 157.242 | 42.1347 | 0.6885 | 4 | 1 | 21 | 37.81 |
CC1=C(C)N=C(CCO)S1 | Cc1nc(CCO)sc1C | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 157.238 | 42.3778 | 1.29474 | 3 | 1 | 21 | 33.12 |
NS(=O)(=O)CC(=C)C1CC1 | C=C(CS(N)(=O)=O)C1CC1 | false | CC(CC(C)(C)C)C1CC1 | C1CC1 | 161.226 | 39.8382 | 0.2411 | 2 | 1 | 21 | 60.16 |
CCN(C=C)S(=O)(=O)C#N | C=CN(CC)S(=O)(=O)C#N | false | CCC(CC)C(C)(C)CC | 160.198 | 37.1098 | 0.26268 | 3 | 0 | 18 | 61.17 |
|
CNS(=O)(=O)C(C)=NN=C | C=NN=C(C)S(=O)(=O)NC | false | CCCC(C)C(C)(C)CC | 163.202 | 40.6375 | -0.4304 | 4 | 1 | 19 | 70.89 |
|
CN1C(=O)NC=CNC1=S | CN1C(=O)NC=CNC1=S | true | CC1CCCCC(C)C1C | O=C1NC=CNC(=S)N1 | 157.198 | 41.1684 | -0.0129 | 2 | 2 | 17 | 44.37 |
CC(=O)NC1=CNSC1=N | CC(=O)Nc1c[nH]sc1=N | false | CC(C)CC1CCCC1C | N=c1cc[nH]s1 | 157.198 | 38.8281 | 0.51407 | 3 | 3 | 17 | 68.74 |
O=S1(=O)COC2=NNC=C12 | O=S1(=O)COc2n[nH]cc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)COc2n[nH]cc21 | 160.154 | 31.2685 | -0.4667 | 4 | 1 | 14 | 72.05 |
CC1(C)OC(C)(C)S1(=O)=O | CC1(C)OC(C)(C)S1(=O)=O | true | CC1(C)CC(C)(C)C1(C)C | O=S1(=O)COC1 | 164.226 | 38.1628 | 0.9036 | 3 | 0 | 22 | 43.37 |
CCOS(=O)(=O)C(C)CN | CCOS(=O)(=O)C(C)CN | true | CCCC(C)(C)C(C)CC | 167.23 | 39.0622 | -0.3001 | 4 | 1 | 23 | 69.39 |
|
NS(=O)(=O)C1NCCC1O | NS(=O)(=O)C1NCCC1O | true | CC1CCCC1C(C)(C)C | C1CCNC1 | 166.202 | 35.5217 | -2.0448 | 4 | 3 | 20 | 92.42 |
CC#CCC1=CSN=C1N | CC#CCc1csnc1N | false | CCCCC1CCCC1C | c1cnsc1 | 152.222 | 43.6804 | 1.2911 | 3 | 1 | 18 | 38.91 |
CCC12NC(=S)NC1C2O | CCC12NC(=S)NC1C2O | true | CCC12CC(C)CC1C2C | S=C1NC2CC2N1 | 158.226 | 41.6862 | -0.644 | 2 | 3 | 20 | 44.29 |
CC#CS(=O)(=O)C=CCO | CC#CS(=O)(=O)C=CCO | true | CCCCC(C)(C)CCC | 160.194 | 38.5956 | -0.112 | 3 | 1 | 18 | 54.37 |
|
COC=C1CNNS1(=O)=O | COC=C1CNNS1(=O)=O | true | CCCC1CCCC1(C)C | C=C1CNNS1(=O)=O | 164.186 | 35.1502 | -1.0882 | 4 | 2 | 18 | 67.43 |
OS(=O)(=O)C#CC(=C)C=C | C=CC(=C)C#CS(=O)(=O)O | false | CCC(C)CCC(C)(C)C | 158.178 | 38.6616 | 0.5773 | 2 | 1 | 16 | 54.37 |
|
CC1=C(Cl)C=CN=C1C=O | Cc1c(Cl)ccnc1C=O | false | CCC1CCCC(C)C1C | c1ccncc1 | 155.584 | 39.3715 | 1.85592 | 2 | 0 | 16 | 29.96 |
CC#CCC(=C)NC(N)=S | C=C(CC#CC)NC(N)=S | false | CCCCC(C)CC(C)C | 154.238 | 47.1281 | 0.7467 | 1 | 2 | 20 | 38.05 |
|
CNC(=O)CC1=CC=NS1 | CNC(=O)Cc1ccns1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 156.21 | 39.8847 | 0.4316 | 3 | 1 | 18 | 41.99 |
CC1(CC1)ONC(=S)NN | CC1(ONC(=S)NN)CC1 | false | CCC(C)CCC1(C)CC1 | C1CC1 | 161.23 | 41.7808 | -0.1917 | 3 | 3 | 21 | 59.31 |
CC(C#C)C1=C(O)N=CS1 | C#CC(C)c1scnc1O | false | CCC(C)C1CCCC1C | c1cscn1 | 153.206 | 41.0268 | 1.5854 | 3 | 1 | 17 | 33.12 |
C=C1C=CC2(CO2)S1(=O)=O | C=C1C=CC2(CO2)S1(=O)=O | true | CC1CCC2(CC2)C1(C)C | C=C1C=CC2(CO2)S1(=O)=O | 158.178 | 35.8828 | 0.2112 | 3 | 0 | 16 | 46.67 |
C1C2CNC3=C(N=CS3)C12 | c1nc2c(s1)NCC1CC21 | false | C1CC2CCC3CC3C2C1 | c1nc2c(s1)NCC1CC21 | 152.222 | 41.4517 | 1.6721 | 3 | 1 | 18 | 24.92 |
C=CC1=CC2=C(NC=C2)S1 | C=Cc1cc2cc[nH]c2s1 | false | CCC1CC2CCCC2C1 | c1cc2ccsc2[nH]1 | 149.218 | 46.2667 | 2.8724 | 1 | 1 | 17 | 15.79 |
CC(=O)NN1C=CC(Cl)=C1 | CC(=O)Nn1ccc(Cl)c1 | false | CC(C)CC1CCC(C)C1 | c1cc[nH]c1 | 158.588 | 39.4837 | 1.2315 | 2 | 1 | 17 | 34.03 |
NC(=S)NN1CCC(=O)C1 | NC(=S)NN1CCC(=O)C1 | true | CC(C)CC1CCC(C)C1 | O=C1CCNC1 | 159.214 | 41.1181 | -0.9906 | 3 | 2 | 19 | 58.36 |
CC12CC1S(=O)(=O)C(=C)C2 | C=C1CC2(C)CC2S1(=O)=O | false | CC1CC2(C)CC2C1(C)C | C=C1CC2CC2S1(=O)=O | 158.222 | 39.1888 | 1.0972 | 2 | 0 | 20 | 34.14 |
CNC1=CC(=NC)N(O)S1 | CN=c1cc(NC)sn1O | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 159.214 | 40.5272 | 0.3591 | 5 | 2 | 19 | 49.55 |
CCC1=C(N)N=C(S1)C#N | CCc1sc(C#N)nc1N | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 153.21 | 40.6194 | 1.15938 | 4 | 1 | 17 | 62.7 |
CC(O)CNS(=O)(=O)C#C | C#CS(=O)(=O)NCC(C)O | false | CCC(C)(C)CCC(C)C | 163.198 | 37.4363 | -1.1227 | 3 | 2 | 19 | 66.4 |
|
OC1=C(O)C=C(S1)C1CN1 | Oc1cc(C2CN2)sc1O | false | CC1CC(C2CC2)CC1C | c1csc(C2CN2)c1 | 157.194 | 38.3923 | 0.8036 | 4 | 3 | 17 | 62.4 |
OC1CCC(=O)S(=O)(=O)C1 | O=C1CCC(O)CS1(=O)=O | false | CC1CCC(C)C(C)(C)C1 | O=C1CCCCS1(=O)=O | 164.182 | 34.0346 | -0.9175 | 4 | 1 | 18 | 71.44 |
OC1=C2CCC=CC2=NS1 | Oc1snc2c1CCC=C2 | false | CC1CCC2CCCCC12 | C1=Cc2nscc2CC1 | 153.206 | 41.1338 | 1.8081 | 3 | 1 | 17 | 33.12 |
CCON=CCS(N)(=O)=O | CCON=CCS(N)(=O)=O | true | CCCCCCC(C)(C)C | 166.202 | 38.0922 | -0.7028 | 4 | 1 | 20 | 81.75 |
|
CNC(C)C1CS(=O)(=O)N1 | CNC(C)C1CS(=O)(=O)N1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCN1 | 164.23 | 39.2322 | -1.1041 | 3 | 2 | 22 | 58.2 |
CC(O)CC1CS(=O)(=O)N1 | CC(O)CC1CS(=O)(=O)N1 | true | CC(C)CC1CC(C)(C)C1 | O=S1(=O)CCN1 | 165.214 | 37.0083 | -0.9411 | 3 | 2 | 21 | 66.4 |
O=CC(C=O)C1=CN=CS1 | O=CC(C=O)c1cncs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 155.178 | 36.983 | 0.6245 | 4 | 0 | 15 | 47.03 |
CCC(=CC)N(C)C(N)=S | CC=C(CC)N(C)C(N)=S | false | CCC(CC)C(C)C(C)C | 158.27 | 48.5964 | 1.4756 | 1 | 1 | 24 | 29.26 |
|
NN(C1CC1)C(=S)N1CC1 | NN(C(=S)N1CC1)C1CC1 | false | CC(C1CC1)C(C)C1CC1 | S=C(NC1CC1)N1CC1 | 157.242 | 43.2194 | -0.075 | 2 | 1 | 21 | 32.27 |
CCCN(O)C(=S)N(C)C | CCCN(O)C(=S)N(C)C | true | CCCC(C)C(C)C(C)C | 162.258 | 45.0685 | 0.9341 | 2 | 1 | 24 | 26.71 |
|
CC1=CC(=C)N(O)S1(=O)=O | C=C1C=C(C)S(=O)(=O)N1O | false | CC1CC(C)C(C)(C)C1C | C=C1C=CS(=O)(=O)N1 | 161.182 | 35.4423 | 0.4385 | 3 | 1 | 17 | 57.61 |
CCC(O)C1=C(N)C=NS1 | CCC(O)c1sncc1N | false | CCC(C)C1CCCC1C | c1cnsc1 | 158.226 | 41.7772 | 1.1687 | 4 | 2 | 20 | 59.14 |
CNC1(CNS1(=O)=O)C#N | CNC1(C#N)CNS1(=O)=O | false | CCC1(CC)CCC1(C)C | O=S1(=O)CCN1 | 161.186 | 34.3262 | -1.64132 | 4 | 2 | 17 | 81.99 |
CNN1CC=C(C)NC1=S | CNN1CC=C(C)NC1=S | true | CCC1CCC(C)CC1C | S=C1NC=CCN1 | 157.242 | 45.2564 | 0.2147 | 2 | 2 | 21 | 27.3 |
CCC12NC1CNS2(=O)=O | CCC12NC1CNS2(=O)=O | true | CCC12CC1CCC2(C)C | O=S1(=O)NCC2NC21 | 162.214 | 36.8682 | -1.0025 | 3 | 2 | 20 | 68.11 |
CCC1=C(OC)N=C(C)S1 | CCc1sc(C)nc1OC | false | CCC1CC(C)CC1CC | c1cscn1 | 157.238 | 42.781 | 2.02252 | 3 | 0 | 21 | 22.12 |
CC=CC1NC(=S)N2CC12 | CC=CC1NC(=S)N2CC12 | true | CCCC1CC(C)C2CC12 | S=C1NCC2CN12 | 154.238 | 44.8297 | 0.5034 | 1 | 1 | 20 | 15.04 |
CCC1NCC2=C1SN=N2 | CCC1NCc2nnsc21 | false | CCC1CCC2CCCC12 | C1NCc2snnc21 | 155.226 | 39.7807 | 1.0924 | 4 | 1 | 19 | 37.81 |
CC1C=CN2SC(=O)C=C12 | CC1C=Cn2sc(=O)cc21 | false | CC1CC2CCC(C)C2C1 | O=c1cc2n(s1)C=CC2 | 153.206 | 42.324 | 1.4976 | 3 | 0 | 17 | 22 |
COCC=CC1=NSN=C1 | COCC=Cc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 156.21 | 40.819 | 1.1977 | 4 | 0 | 18 | 35.01 |
C=CNC(=S)NC1CCC1 | C=CNC(=S)NC1CCC1 | true | CCCC(C)CC1CCC1 | C1CCC1 | 156.254 | 46.7054 | 1.1465 | 1 | 2 | 22 | 24.06 |
CC1=C2C(CO)NC2=NS1 | Cc1snc2c1C(CO)N2 | false | CCC1CC2CCC(C)C12 | c1snc2c1CN2 | 156.21 | 40.3005 | 0.91042 | 4 | 2 | 18 | 45.15 |
COC1=C(Cl)C(=N)N(C)N1 | COc1[nH]n(C)c(=N)c1Cl | false | CCC1CC(C)C(C)C1C | N=c1cc[nH][nH]1 | 161.592 | 37.1804 | 0.49467 | 3 | 2 | 18 | 53.8 |
OC1=CC(=CS1)C(=C)C#C | C#CC(=C)c1csc(O)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 150.202 | 43.8508 | 2.1001 | 2 | 1 | 16 | 20.23 |
C=C1COCC2=CSN=C12 | C=C1COCc2csnc21 | false | CC1CCCC2CCCC12 | C=C1COCc2csnc21 | 153.206 | 40.804 | 1.6865 | 3 | 0 | 17 | 22.12 |
CC=C1C(=C)C=NS1(=O)=O | C=C1C=NS(=O)(=O)C1=CC | false | CCC1C(C)CCC1(C)C | C=C1C=NS(=O)(=O)C1=C | 157.194 | 40.3088 | 0.8606 | 2 | 0 | 17 | 46.5 |
NC(CC1=CSC=C1)C=C | C=CC(N)Cc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 153.25 | 46.1954 | 1.8039 | 2 | 1 | 21 | 26.02 |
N=CN1CS(=O)(=O)CC=N1 | N=CN1CS(=O)(=O)CC=N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CC=NNC1 | 161.186 | 37.7685 | -0.73283 | 4 | 1 | 17 | 73.59 |
CC1(C)CNC1S(O)(=O)=O | CC1(C)CNC1S(=O)(=O)O | false | CC(C)(C)C1CCC1(C)C | C1CNC1 | 165.214 | 37.1203 | -0.1703 | 3 | 2 | 21 | 66.4 |
CC1CC=C(C)OS1(=O)=O | CC1=CCC(C)S(=O)(=O)O1 | false | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CCC=CO1 | 162.21 | 37.8408 | 1.0288 | 3 | 0 | 20 | 43.37 |
NC(=S)N1CC2CC1CN2 | NC(=S)N1CC2CC1CN2 | true | CC(C)C1CC2CCC1C2 | C1NC2CNC1C2 | 157.242 | 43.6871 | -0.7239 | 2 | 2 | 21 | 41.29 |
CC12CN1C(=S)N1CCC21 | CC12CN1C(=S)N1CCC12 | false | CC1C2CCC2C2(C)CC12 | S=C1N2CCC2C2CN12 | 154.238 | 42.82 | 0.4335 | 1 | 0 | 20 | 6.25 |
CCC1=CN=CC(N)=C1Cl | CCc1cncc(N)c1Cl | false | CCC1CCCC(C)C1C | c1ccncc1 | 156.616 | 43.0374 | 1.8796 | 2 | 1 | 19 | 38.91 |
CNC(=S)N(O)C=CC=C | C=CC=CN(O)C(=S)NC | false | CCCCC(C)C(C)CC | 158.226 | 44.6202 | 0.8816 | 2 | 2 | 20 | 35.5 |
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