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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1=CSN(C2CC2)C1=O | O=c1c(O)csn1C1CC1 | false | CC1CCC(C2CC2)C1C | O=c1ccsn1C1CC1 | 157.194 | 38.5148 | 0.9503 | 4 | 1 | 17 | 42.23 |
CC(CN)=CC1=NSN=C1 | CC(=Cc1cnsn1)CN | false | CCC(C)CC1CCCC1 | c1cnsn1 | 155.226 | 42.6144 | 0.9001 | 4 | 1 | 19 | 51.8 |
CNC1=CSC=C1C(O)=O | CNc1cscc1C(=O)O | false | CCC1CCCC1C(C)C | c1ccsc1 | 157.194 | 40.825 | 1.488 | 3 | 2 | 17 | 49.33 |
CN1SC(O)=CC1=NC=N | Cn1sc(O)cc1=NC=N | false | CCCC1CC(C)CC1C | N=c1ccs[nH]1 | 157.198 | 39.3015 | 0.29997 | 4 | 2 | 17 | 61.37 |
CC1NC1S(=O)(=O)C=NO | CC1NC1S(=O)(=O)C=NO | true | CCCC(C)(C)C1CC1C | C1CN1 | 164.186 | 35.584 | -0.8635 | 5 | 2 | 18 | 88.67 |
NCC(=O)NC1=CC=CS1 | NCC(=O)Nc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 156.21 | 42.0031 | 0.6453 | 3 | 2 | 18 | 55.12 |
NC1=C(SC=C1)C(=C)C#C | C#CC(=C)c1sccc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 149.218 | 46.5984 | 1.9767 | 2 | 1 | 17 | 26.02 |
NC(=S)N(C=O)C(=C)C=C | C=CC(=C)N(C=O)C(N)=S | false | CCC(C)C(CC)C(C)C | 156.21 | 44.0254 | 0.3881 | 2 | 1 | 18 | 46.33 |
|
CN1CC1C1CCS1(=O)=O | CN1CC1C1CCS1(=O)=O | true | CC1CC1C1CCC1(C)C | O=S1(=O)CCC1C1CN1 | 161.226 | 38.6098 | -0.5125 | 3 | 0 | 21 | 37.15 |
CN(CCCC#C)C(N)=S | C#CCCCN(C)C(N)=S | false | CCCCCC(C)C(C)C | 156.254 | 47.4824 | 0.5752 | 1 | 1 | 22 | 29.26 |
|
OC1=CC(Cl)=C2CCON12 | Oc1cc(Cl)c2n1OCC2 | false | CC1CC(C)C2CCCC12 | c1cc2n(c1)OCC2 | 159.572 | 36.2578 | 0.8318 | 3 | 1 | 16 | 34.39 |
CCOCC#CS(C)(=O)=O | CCOCC#CS(C)(=O)=O | true | CCCCCCC(C)(C)C | 162.21 | 39.1128 | 0.0284 | 3 | 0 | 20 | 43.37 |
|
CNC(=S)N1OCCC1=N | CNC(=S)N1OCCC1=N | true | CCC(C)C1CCCC1C | N=C1CCON1 | 159.214 | 41.7924 | 0.10527 | 3 | 2 | 19 | 48.35 |
CN1OC(CN)CS1(=O)=O | CN1OC(CN)CS1(=O)=O | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCON1 | 166.202 | 35.4772 | -1.4795 | 4 | 1 | 20 | 72.63 |
CN1C(=NCS1(=O)=O)C#N | CN1C(C#N)=NCS1(=O)=O | false | CCC1CCC(C)(C)C1C | O=S1(=O)CN=CN1 | 159.17 | 34.5978 | -0.85882 | 4 | 0 | 15 | 73.53 |
C=CC1=NC(SN1)=NC=O | C=Cc1nc(=NC=O)s[nH]1 | false | CCCC1CCC(CC)C1 | N=c1nc[nH]s1 | 155.182 | 38.1827 | 0.1713 | 3 | 1 | 15 | 58.11 |
NCC1=C2SC=CN2C=C1 | NCc1ccn2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2sccn2c1 | 152.222 | 43.1654 | 1.4595 | 3 | 1 | 18 | 30.43 |
N=C1NCC2(CO2)S1(=O)=O | N=C1NCC2(CO2)S1(=O)=O | true | CC1CCC2(CC2)C1(C)C | N=C1NCC2(CO2)S1(=O)=O | 162.17 | 33.3322 | -1.33433 | 4 | 2 | 16 | 82.55 |
NCC1=NSC2=C1ON=C2 | NCc1nsc2cnoc12 | false | CCC1CCC2CCCC12 | c1nsc2cnoc12 | 155.182 | 37.5724 | 0.743 | 5 | 1 | 15 | 64.94 |
CC1=NOS(=O)(=O)CC1N | CC1=NOS(=O)(=O)CC1N | true | CC1CCC(C)(C)CC1C | O=S1(=O)CCC=NO1 | 164.186 | 35.9562 | -0.9504 | 5 | 1 | 18 | 81.75 |
C=COCCS(=O)(=O)C#N | C=COCCS(=O)(=O)C#N | true | CCCCCC(C)(C)CC | 161.182 | 35.5488 | 0.04238 | 4 | 0 | 17 | 67.16 |
|
OCC1CCC2=NSN=C12 | OCC1CCc2nsnc21 | false | CCC1CCC2CCCC12 | C1Cc2nsnc2C1 | 156.21 | 38.0568 | 0.5602 | 4 | 1 | 18 | 46.01 |
CCC=NN(C=C)C(N)=S | C=CN(N=CCC)C(N)=S | false | CCCCC(CC)C(C)C | 157.242 | 47.6044 | 1.0713 | 2 | 1 | 21 | 41.62 |
|
CCC1=CSC=C1COC | CCc1cscc1COC | false | CCCC1CCCC1CC | c1ccsc1 | 156.25 | 44.41 | 2.4569 | 2 | 0 | 22 | 9.23 |
NCC1=CC(=CS1)C(N)=N | N=C(N)c1csc(CN)c1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 155.226 | 43.2265 | 0.49087 | 3 | 3 | 19 | 75.89 |
CC(=O)C1=CSC(=N1)C#N | CC(=O)c1csc(C#N)n1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 152.178 | 36.8335 | 1.21738 | 4 | 0 | 14 | 53.75 |
ClC1=CC=CC(=O)C(Cl)=C1 | O=c1cccc(Cl)cc1Cl | false | CC1CCCC(C)C(C)C1 | O=c1cccccc1 | 175.014 | 42.732 | 2.3536 | 1 | 0 | 14 | 17.07 |
CON1CC(C=C)S1(=O)=O | C=CC1CN(OC)S1(=O)=O | false | CCC1CC(CC)C1(C)C | O=S1(=O)CCN1 | 163.198 | 36.6198 | -0.2522 | 3 | 0 | 19 | 46.61 |
O=CNS(=O)(=O)CC1CN1 | O=CNS(=O)(=O)CC1CN1 | true | CCCC(C)(C)CC1CC1 | C1CN1 | 164.186 | 34.7772 | -1.966 | 4 | 2 | 18 | 85.18 |
C=COC1=CN=C(S1)C=C | C=COc1cnc(C=C)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 153.206 | 43.03 | 2.3084 | 3 | 0 | 17 | 22.12 |
CC12CC1CS(=O)(=O)NN2 | CC12CC1CS(=O)(=O)NN2 | true | CC1(C)CCC2(C)CC2C1 | O=S1(=O)CC2CC2NN1 | 162.214 | 36.5702 | -0.7974 | 3 | 2 | 20 | 58.2 |
CC=CC(=O)C1=NC=NS1 | CC=CC(=O)c1ncns1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 154.194 | 39.0535 | 1.2969 | 4 | 0 | 16 | 42.85 |
CS(=O)(=O)CNCCC=C | C=CCCNCS(C)(=O)=O | false | CCCCCCC(C)(C)C | 163.242 | 42.5275 | 0.1542 | 3 | 1 | 23 | 46.17 |
|
CN1CC(C)(C)CS1(=O)=O | CN1CC(C)(C)CS1(=O)=O | true | CC1CC(C)(C)CC1(C)C | O=S1(=O)CCCN1 | 163.242 | 40.1978 | 0.2878 | 2 | 0 | 23 | 37.38 |
C=C1CCC2=NSC=C2O1 | C=C1CCc2nscc2O1 | false | CC1CCC2CCCC2C1 | C=C1CCc2nscc2O1 | 153.206 | 40.203 | 1.9818 | 3 | 0 | 17 | 22.12 |
CN=C1C=C(Cl)C=NN1O | CN=c1cc(Cl)cnn1O | false | CCC1CC(C)CCC1C | N=c1cccn[nH]1 | 159.576 | 35.9085 | 0.3043 | 4 | 1 | 16 | 50.41 |
NC1=COC2=C(Cl)C=NN12 | Nc1coc2c(Cl)cnn12 | false | CC1CCC2C(C)CCC12 | c1cc2occn2n1 | 157.56 | 36.8804 | 1.1629 | 4 | 1 | 14 | 56.46 |
CC(C)CCC1=NSC=C1 | CC(C)CCc1ccsn1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 155.266 | 45.273 | 2.7317 | 2 | 0 | 23 | 12.89 |
CS(=O)(=O)C=NNCC=O | CS(=O)(=O)C=NNCC=O | true | CCCCCCC(C)(C)C | 164.186 | 37.4025 | -1.2372 | 5 | 1 | 18 | 75.6 |
|
OC(=O)C1=CCCS1(=O)=O | O=C(O)C1=CCCS1(=O)=O | false | CC(C)C1CCCC1(C)C | O=S1(=O)C=CCC1 | 162.166 | 34.1226 | -0.2266 | 3 | 1 | 16 | 71.44 |
CC12CN1C(=S)N1CC1C2 | CC12CC3CN3C(=S)N1C2 | false | CC1C2CC2CC2(C)CC12 | S=C1N2CC2CC2CN12 | 154.238 | 42.82 | 0.4335 | 1 | 0 | 20 | 6.02 |
CC1=COC2=C1NSC2=O | Cc1coc2c(=O)s[nH]c12 | false | CC1CCC2C(C)CCC12 | O=c1s[nH]c2ccoc12 | 155.178 | 39.4487 | 1.49102 | 3 | 1 | 15 | 46 |
O=C(CC#N)C1=CSC=C1 | N#CCC(=O)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 151.19 | 38.8795 | 1.84448 | 3 | 0 | 15 | 40.86 |
CNC1=C(O)C(=CS1)C#C | C#Cc1csc(NC)c1O | false | CCC1CCC(CC)C1C | c1ccsc1 | 153.206 | 43.4655 | 1.4767 | 3 | 2 | 17 | 32.26 |
N=C1NC2=C(CC3CC23)S1 | N=c1[nH]c2c(s1)CC1CC21 | false | CC1CC2CC3CC3C2C1 | N=c1[nH]c2c(s1)CC1CC21 | 152.222 | 39.0764 | 1.21527 | 2 | 2 | 18 | 39.64 |
CS(=O)(=O)NN1CC1C=O | CS(=O)(=O)NN1CC1C=O | true | CCC1CC1CC(C)(C)C | C1CN1 | 164.186 | 34.5375 | -1.6663 | 4 | 1 | 18 | 66.25 |
CCC1=CS(=O)(=O)CCN1 | CCC1=CS(=O)(=O)CCN1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CNCC1 | 161.226 | 40.1635 | 0.2558 | 3 | 1 | 21 | 46.17 |
CCC(C#N)S(=O)(=O)CC | CCC(C#N)S(=O)(=O)CC | true | CCC(CC)C(C)(C)CC | 161.226 | 39.1528 | 0.72328 | 3 | 0 | 21 | 57.93 |
|
O=S1(=O)C(OC1C#C)C#C | C#CC1OC(C#C)S1(=O)=O | false | CCC1CC(CC)C1(C)C | O=S1(=O)COC1 | 156.162 | 35.2468 | -0.65 | 3 | 0 | 14 | 43.37 |
CC1C2CNC(=S)NOC12 | CC1C2CNC(=S)NOC12 | true | CC1CCC2C(C)C2CC1 | S=C1NCC2CC2ON1 | 158.226 | 41.2634 | 0.0302 | 2 | 2 | 20 | 33.29 |
NC(=S)N(O)CCN1CC1 | NC(=S)N(O)CCN1CC1 | true | CC(C)C(C)CCC1CC1 | C1CN1 | 161.23 | 41.7179 | -0.7632 | 3 | 2 | 21 | 52.5 |
CCOC(C)CS(C)(=O)=O | CCOC(C)CS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 166.242 | 40.7988 | 0.456 | 3 | 0 | 24 | 43.37 |
|
CC1=CC(CO)S(=O)(=O)O1 | CC1=CC(CO)S(=O)(=O)O1 | true | CCC1CC(C)CC1(C)C | O=S1(=O)CC=CO1 | 164.182 | 34.6356 | -0.3889 | 4 | 1 | 18 | 63.6 |
CC1C(C#C)N1NC(N)=S | C#CC1C(C)N1NC(N)=S | false | CCC1C(C)C1CC(C)C | C1CN1 | 155.226 | 43.8431 | -0.5595 | 2 | 2 | 19 | 41.06 |
CCC(C)(C)C1=CC=CS1 | CCC(C)(C)c1cccs1 | false | CCC(C)(C)C1CCCC1 | c1ccsc1 | 154.278 | 47.636 | 3.4357 | 1 | 0 | 24 | 0 |
C=CCCNC1=NC=NS1 | C=CCCNc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 155.226 | 43.2127 | 1.5261 | 4 | 1 | 19 | 37.81 |
NC1=NC(NCC=O)=CS1 | Nc1nc(NCC=O)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 157.198 | 41.0801 | 0.3361 | 5 | 2 | 17 | 68.01 |
O=S1(=O)C2C3CC4C1N4C23 | O=S1(=O)C2C3CC4C1N4C32 | false | CC1(C)C2C3CC4C(C32)C41 | O=S1(=O)C2C3CC4C1N4C32 | 157.194 | 34.0178 | -0.8042 | 3 | 0 | 17 | 37.15 |
CON=C1NC(=S)N2CC12 | CON=C1NC(=S)N2CC12 | true | CCCC1CC(C)C2CC12 | N=C1NC(=S)N2CC12 | 157.198 | 40.6717 | -0.4814 | 3 | 1 | 17 | 36.63 |
CCC(N)CNC(=S)NO | CCC(N)CNC(=S)NO | true | CCC(C)CCC(C)CC | 163.246 | 43.7893 | -0.423 | 3 | 4 | 23 | 70.31 |
|
CCOC(=CN)S(C)(=O)=O | CCOC(=CN)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 165.214 | 38.7402 | -0.1749 | 4 | 1 | 21 | 69.39 |
|
CC=C1CS(=O)(=O)NC=N1 | CC=C1CS(=O)(=O)NC=N1 | true | CCC1CCCC(C)(C)C1 | C=C1CS(=O)(=O)NC=N1 | 160.198 | 39.1715 | -0.1485 | 3 | 1 | 18 | 58.53 |
C#CC1=CC2=C(C1)SC=C2 | C#CC1=Cc2ccsc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2ccsc2C1 | 146.214 | 44.833 | 2.3208 | 1 | 0 | 16 | 0 |
OC=C(C#N)C1=CC=CS1 | N#CC(=CO)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 151.19 | 40.5378 | 2.17058 | 3 | 1 | 15 | 44.02 |
CS(=O)(=O)C(=N)NC1CC1 | CS(=O)(=O)C(=N)NC1CC1 | true | CC(CC1CC1)C(C)(C)C | C1CC1 | 162.214 | 38.7282 | -0.28223 | 3 | 2 | 20 | 70.02 |
C=C1CC2OCC1S2(=O)=O | C=C1CC2OCC1S2(=O)=O | true | CC1CC2CCC1C2(C)C | C=C1CC2OCC1S2(=O)=O | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 43.37 |
O=S(=O)(CNCC#N)C#C | C#CS(=O)(=O)CNCC#N | false | CCCCCC(C)(C)CC | 158.182 | 36.2355 | -0.93742 | 4 | 1 | 16 | 69.96 |
|
NC(=S)NOCCCC=C | C=CCCCONC(N)=S | false | CCCCCCCC(C)C | 160.242 | 45.3041 | 0.7174 | 2 | 2 | 22 | 47.28 |
|
CCC(NS(C)(=O)=O)C#N | CCC(C#N)NS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 162.214 | 37.6715 | -0.16222 | 3 | 1 | 20 | 69.96 |
|
OS(=O)(=O)CC#CC1CN1 | O=S(=O)(O)CC#CC1CN1 | false | CC(C)(C)CCCC1CC1 | C1CN1 | 161.182 | 35.9823 | -1.1506 | 3 | 2 | 17 | 76.31 |
CC1=C(C#C)C(Cl)=C(N)O1 | C#Cc1c(C)oc(N)c1Cl | false | CCC1C(C)CC(C)C1C | c1ccoc1 | 155.584 | 40.8024 | 1.80492 | 2 | 1 | 16 | 39.16 |
CCNNS(=O)(=O)CC=O | CCNNS(=O)(=O)CC=O | true | CCCCC(C)(C)CCC | 166.202 | 36.6632 | -1.3708 | 4 | 2 | 20 | 75.27 |
|
C1CC2=C3SC=NN3N=C12 | c1nn2nc3c(c2s1)CC3 | false | C1CC2CC3CCC3C2C1 | c1nn2nc3c(c2s1)CC3 | 151.194 | 38.272 | 0.8894 | 4 | 0 | 15 | 30.19 |
O=S1(=O)C2CC(N2)C1C#N | N#CC1C2CC(N2)S1(=O)=O | false | CCC1C2CC(C2)C1(C)C | O=S1(=O)CC2CC1N2 | 158.182 | 33.6495 | -1.00502 | 4 | 1 | 16 | 69.96 |
CCC1=NNS(=O)(=O)NC1 | CCC1=NNS(=O)(=O)NC1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)NCC=NN1 | 163.202 | 37.7842 | -0.81 | 3 | 2 | 19 | 70.56 |
CC12NC1CCOS2(=O)=O | CC12NC1CCOS2(=O)=O | true | CC1(C)CCCC2CC21C | O=S1(=O)OCCC2NC21 | 163.198 | 34.8175 | -0.5755 | 4 | 1 | 19 | 65.31 |
CC1=NC(=NS1(=O)=O)C#C | C#CC1=NS(=O)(=O)C(C)=N1 | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)C=NC=N1 | 156.166 | 38.2968 | -0.2201 | 3 | 0 | 14 | 58.86 |
CS(=O)(=O)C(NC=O)=CN | CS(=O)(=O)C(=CN)NC=O | false | CCCC(CC)C(C)(C)C | 164.186 | 36.3139 | -1.4654 | 4 | 2 | 18 | 89.26 |
|
C=CC1COC2=C1C=CS2 | C=CC1COc2sccc21 | false | CCC1CCC2CCCC12 | c1cc2c(s1)OCC2 | 152.218 | 42.752 | 2.4101 | 2 | 0 | 18 | 9.23 |
COC1=CN(N)C(N)=C1Cl | COc1cn(N)c(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 161.592 | 40.5568 | 0.4461 | 4 | 2 | 18 | 66.2 |
N#CCCNC1=NN=CS1 | N#CCCNc1nncs1 | false | CCCCCC1CCCC1 | c1nncs1 | 154.198 | 38.6287 | 0.86368 | 5 | 1 | 16 | 61.6 |
C(C1COC1)C1=CSC=N1 | c1nc(CC2COC2)cs1 | false | C1CCC(CC2CCC2)C1 | c1nc(CC2COC2)cs1 | 155.222 | 40.127 | 1.332 | 3 | 0 | 19 | 22.12 |
OCC=CC1=NC=C(O)S1 | OCC=Cc1ncc(O)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 157.194 | 39.8986 | 0.8542 | 4 | 2 | 17 | 53.35 |
CC(N)CC1=CC(O)=CS1 | CC(N)Cc1cc(O)cs1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 157.238 | 43.3372 | 1.3434 | 3 | 2 | 21 | 46.25 |
OC1C2CC1NS(=O)(=O)N2 | O=S1(=O)NC2CC(N1)C2O | false | CC1C2CC1CC(C)(C)C2 | O=S1(=O)NC2CC(C2)N1 | 164.186 | 33.391 | -2.0742 | 3 | 3 | 18 | 78.43 |
CCC(=N)NS(=O)(=O)C=C | C=CS(=O)(=O)NC(=N)CC | false | CCC(C)CC(C)(C)CC | 162.214 | 40.2702 | 0.43657 | 3 | 2 | 20 | 70.02 |
|
CC1(CCNC(=S)N1)C=C | C=CC1(C)CCNC(=S)N1 | false | CCC1(C)CCCC(C)C1 | S=C1NCCCN1 | 156.254 | 46.9554 | 0.7989 | 1 | 2 | 22 | 24.06 |
CNC1C=CC(=C)S1(=O)=O | C=C1C=CC(NC)S1(=O)=O | false | CCC1CCC(C)C1(C)C | C=C1C=CCS1(=O)=O | 159.21 | 40.0475 | 0.0302 | 3 | 1 | 19 | 46.17 |
CCNCCNS(C)(=O)=O | CCNCCNS(C)(=O)=O | true | CCCCCCC(C)(C)C | 166.246 | 41.3902 | -0.8549 | 3 | 2 | 24 | 58.2 |
|
NCCCOC1=NSC=C1 | NCCCOc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 158.226 | 41.2804 | 0.8707 | 4 | 1 | 20 | 48.14 |
ON1C=CC2CCN2C1=S | ON1C=CC2CCN2C1=S | true | CC1CCC2CCC2C1C | S=C1NC=CC2CCN12 | 156.21 | 40.4745 | 0.5641 | 2 | 1 | 18 | 26.71 |
O=CCCCC1=NC=NS1 | O=CCCCc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 156.21 | 38.911 | 1.0597 | 4 | 0 | 18 | 42.85 |
CC(=C)C1=CSC(N1)=NO | C=C(C)c1csc(=NO)[nH]1 | false | CCC1CCC(C(C)C)C1 | N=c1[nH]ccs1 | 156.21 | 40.7272 | 1.3992 | 3 | 2 | 18 | 48.38 |
CCN(C)S(=O)(=O)N(C)O | CCN(C)S(=O)(=O)N(C)O | true | CCC(C)C(C)(C)C(C)C | 168.218 | 36.7733 | -0.4961 | 3 | 1 | 22 | 60.85 |
|
CCN1C(=O)SN=C1C#C | C#Cc1nsc(=O)n1CC | false | CCC1CCC(C)C1CC | O=c1[nH]cns1 | 154.194 | 39.983 | 0.306 | 4 | 0 | 16 | 34.89 |
CCC(C)CCNC(N)=S | CCC(C)CCNC(N)=S | true | CCC(C)CCCC(C)C | 160.286 | 48.8601 | 1.2558 | 1 | 2 | 26 | 38.05 |
|
CC1=C2SC=CN2OC1=O | Cc1c(=O)on2ccsc12 | false | CC1CC2CCCC2C1C | O=c1cc2sccn2o1 | 155.178 | 38.547 | 1.26242 | 4 | 0 | 15 | 34.62 |
COC1=C(SC(=O)N1)C#C | C#Cc1sc(=O)[nH]c1OC | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 155.178 | 39.4267 | 0.4263 | 3 | 1 | 15 | 42.09 |
OCS(=O)(=O)OC1CCC1 | O=S(=O)(CO)OC1CCC1 | false | CCC(C)(C)CC1CCC1 | C1CCC1 | 166.198 | 34.7296 | -0.1649 | 4 | 1 | 20 | 63.6 |
NC(=S)NNCCCC=O | NC(=S)NNCCCC=O | true | CCCCCCCC(C)C | 161.23 | 43.2218 | -0.6967 | 3 | 3 | 21 | 67.15 |
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