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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=CC=C(O)C(Cl)=C1O | Cc1ccc(O)c(Cl)c1O | false | CC1CCC(C)C(C)C1C | c1ccccc1 | 158.584 | 39.5186 | 2.05962 | 2 | 2 | 17 | 40.46 |
OS(=O)(=O)C1C2CN=CN12 | O=S(=O)(O)C1C2CN=CN21 | false | CC(C)(C)C1C2CCCC21 | C1=NCC2CN12 | 162.17 | 34.3226 | -1.0736 | 4 | 1 | 16 | 69.74 |
ClC1=CN2CC=CN2C1=O | O=c1c(Cl)cn2n1C=CC2 | false | CC1CC2CCCC2C1C | O=c1ccn2n1C=CC2 | 156.572 | 39.032 | 0.7875 | 3 | 0 | 15 | 26.93 |
CCNCC1=CNC(=N)S1 | CCNCc1c[nH]c(=N)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 157.242 | 41.9051 | 0.66517 | 3 | 3 | 21 | 51.67 |
CC1=NSC(C2CN2)=C1O | Cc1nsc(C2CN2)c1O | false | CC1CCC(C2CC2)C1C | c1cc(C2CN2)sn1 | 156.21 | 39.2595 | 0.80142 | 4 | 2 | 18 | 55.06 |
COC1=CC(CN)=C(C)S1 | COc1cc(CN)c(C)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 157.238 | 43.4994 | 1.52382 | 3 | 1 | 21 | 35.25 |
NC1CCOC2=NSC=C12 | NC1CCOc2nscc21 | false | CC1CCCC2CCCC12 | c1snc2c1CCCO2 | 156.21 | 39.1544 | 0.9254 | 4 | 1 | 18 | 48.14 |
OC(C#C)C1=C(Cl)C=CO1 | C#CC(O)c1occc1Cl | false | CCC(C)C1CCCC1C | c1ccoc1 | 156.568 | 37.5108 | 1.5996 | 2 | 1 | 15 | 33.37 |
NN=C1ON=C(CC#C)S1 | C#CCc1noc(=NN)s1 | false | CCCC1CCC(CC)C1 | N=c1oncs1 | 155.182 | 36.6674 | -0.3138 | 5 | 1 | 15 | 64.41 |
CC(=C)OC1=CSC(C)=N1 | C=C(C)Oc1csc(C)n1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 155.222 | 42.293 | 2.36392 | 3 | 0 | 19 | 22.12 |
OC1C(CNS1(=O)=O)C#C | C#CC1CNS(=O)(=O)C1O | false | CCC1CCC(C)(C)C1C | O=S1(=O)CCCN1 | 161.182 | 35.2523 | -1.5128 | 3 | 2 | 17 | 66.4 |
CN1SC(=CC1=N)C1CO1 | Cn1sc(C2CO2)cc1=N | false | CC1CC(C2CC2)CC1C | N=c1cc(C2CO2)s[nH]1 | 156.21 | 37.8377 | 0.63737 | 4 | 1 | 18 | 41.31 |
O=C1SN2N3CC3CC2=N1 | O=c1nc2n(s1)N1CC1C2 | false | CC1CC2CC3CC3C2C1 | O=c1nc2n(s1)N1CC1C2 | 155.182 | 36.95 | -0.8189 | 5 | 0 | 15 | 37.9 |
CCS(=O)(=O)CCN1CC1 | CCS(=O)(=O)CCN1CC1 | true | CCC(C)(C)CCC1CC1 | C1CN1 | 163.242 | 40.7678 | -0.2633 | 3 | 0 | 23 | 37.15 |
O=C1CC2CS(=O)(=O)NC12 | O=C1CC2CS(=O)(=O)NC12 | true | CC1CC2CC(C)(C)CC12 | O=C1CC2CS(=O)(=O)NC12 | 161.182 | 33.8245 | -1.123 | 3 | 1 | 17 | 63.24 |
C=C1C(=O)OC2=CSN=C12 | C=C1C(=O)Oc2csnc21 | false | CC1CC2CCCC2C1C | C=C1C(=O)Oc2csnc21 | 153.162 | 36.783 | 1.0753 | 4 | 0 | 13 | 39.19 |
CC1=CN=C(CNC=N)S1 | Cc1cnc(CNC=N)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 155.226 | 42.4744 | 1.14819 | 3 | 2 | 19 | 48.77 |
CC1=CSN=C1C(C)(C)C | Cc1csnc1C(C)(C)C | false | CC1CCCC1C(C)(C)C | c1cnsc1 | 155.266 | 45.551 | 2.74902 | 2 | 0 | 23 | 12.89 |
NC1=C2SC=NC2=C(O)N1 | Nc1[nH]c(O)c2ncsc12 | false | CC1CC(C)C2CCCC12 | c1nc2c[nH]cc2s1 | 155.182 | 40.0479 | 0.9122 | 4 | 3 | 15 | 74.93 |
N=C1SNC(OC2CC2)=N1 | N=c1nc(OC2CC2)[nH]s1 | false | CC1CCC(CC2CC2)C1 | N=c1nc(OC2CC2)[nH]s1 | 157.198 | 35.9694 | 0.49187 | 4 | 2 | 17 | 61.76 |
NC12CC1CN(O)S2(=O)=O | NC12CC1CN(O)S2(=O)=O | true | CC1CC2CC2(C)C1(C)C | O=S1(=O)NCC2CC21 | 164.186 | 32.4377 | -1.3041 | 4 | 2 | 18 | 83.63 |
CC1(N)C(O)C2=NSN=C12 | CC1(N)c2nsnc2C1O | false | CC1C2CCCC2C1(C)C | C1Cc2nsnc21 | 157.198 | 36.4082 | -0.241 | 5 | 2 | 17 | 72.03 |
CN1C=C(SC1=N)C(N)=O | Cn1cc(C(N)=O)sc1=N | false | CC(C)C1CC(C)C(C)C1 | N=c1[nH]ccs1 | 157.198 | 37.6626 | -0.33503 | 4 | 2 | 17 | 71.87 |
CC1CNN(C)S(=O)(=O)N1 | CC1CNN(C)S(=O)(=O)N1 | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)NCCNN1 | 165.218 | 37.2832 | -1.3407 | 3 | 2 | 21 | 61.44 |
O=S1(=O)NCC11CON=C1 | O=S1(=O)NCC12C=NOC2 | false | CC1(C)CCC12CCCC2 | O=S1(=O)NCC12C=NOC2 | 162.17 | 34.0975 | -1.3258 | 4 | 1 | 16 | 67.76 |
C=COCC1=CC(=O)NS1 | C=COCc1cc(=O)[nH]s1 | false | CCCCC1CCC(C)C1 | O=c1ccs[nH]1 | 157.194 | 39.9257 | 1.0965 | 3 | 1 | 17 | 42.09 |
C=COC1=NC=NS1(=O)=O | C=COC1=NC=NS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=NC=N1 | 160.154 | 36.1288 | -0.1258 | 4 | 0 | 14 | 68.09 |
CC1=NSC2=C1OCC=C2 | Cc1nsc2c1OCC=C2 | false | CC1CCC2CCCCC12 | C1=Cc2sncc2OC1 | 153.206 | 41.38 | 1.85712 | 3 | 0 | 17 | 22.12 |
CC1(CCO1)C1=CN=NS1 | CC1(c2cnns2)CCO1 | false | CC1(C2CCCC2)CCC1 | c1nnsc1C1CCO1 | 156.21 | 37.83 | 1.1736 | 4 | 0 | 18 | 35.01 |
O=C1OC=CC2=C1SC=N2 | O=c1occc2ncsc12 | false | CC1CCCC2CCCC12 | O=c1occc2ncsc12 | 153.162 | 38.156 | 1.2495 | 4 | 0 | 13 | 43.1 |
CC1C(O)C(=N)NS1(=O)=O | CC1C(O)C(=N)NS1(=O)=O | true | CC1CC(C)(C)C(C)C1C | N=C1CCS(=O)(=O)N1 | 164.186 | 35.251 | -1.35393 | 4 | 3 | 18 | 90.25 |
CC1C=C(C)C2=NSC=C12 | CC1=CC(C)c2csnc21 | false | CC1CC(C)C2CCCC12 | C1=Cc2nscc2C1 | 151.234 | 44.18 | 2.6635 | 2 | 0 | 19 | 12.89 |
CC1=CCNCCS1(=O)=O | CC1=CCNCCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=CCNCC1 | 161.226 | 40.4135 | -0.0918 | 3 | 1 | 21 | 46.17 |
NC1CCC2=CSC(O)=C12 | NC1CCc2csc(O)c21 | false | CC1CCC2CCC(C)C12 | c1scc2c1CCC2 | 155.222 | 41.2332 | 1.3997 | 3 | 2 | 19 | 46.25 |
COS(=O)(=O)C=CC(C)=C | C=C(C)C=CS(=O)(=O)OC | false | CCC(C)(C)CCC(C)C | 162.21 | 39.8828 | 1.0524 | 3 | 0 | 20 | 43.37 | |
CCN1N=CC=CNC1=S | CCN1N=CC=CNC1=S | true | CCC1CCCCCC1C | S=C1NC=CC=NN1 | 155.226 | 45.7457 | 0.6959 | 2 | 1 | 19 | 27.63 |
CC12CS(=O)(=O)C(N1)C2=O | CC12CS(=O)(=O)C(N1)C2=O | true | CC1C2CC1(C)CC2(C)C | O=C1C2CS(=O)(=O)C1N2 | 161.182 | 34.1225 | -1.3281 | 4 | 1 | 17 | 63.24 |
C=CS(=O)(=O)C1C=CC=C1 | C=CS(=O)(=O)C1C=CC=C1 | true | CCC(C)(C)C1CCCC1 | C1=CCC=C1 | 156.206 | 41.1848 | 1.0393 | 2 | 0 | 18 | 34.14 |
CC(C)(C)NNC(=S)NO | CC(C)(C)NNC(=S)NO | true | CCC(C)CCC(C)(C)C | 163.246 | 43.5446 | 0.1428 | 3 | 4 | 23 | 56.32 | |
NN=C1CC2=C(O1)C=NS2 | NN=C1Cc2sncc2O1 | false | CCC1CC2CCCC2C1 | N=C1Cc2sncc2O1 | 155.182 | 38.0684 | 0.3502 | 5 | 1 | 15 | 60.5 |
CN1CC2=C(O)SN=C2N1 | CN1Cc2c(nsc2O)N1 | false | CC1CC2CCC(C)C2C1 | c1snc2c1CNN2 | 157.198 | 38.8685 | 0.621 | 5 | 2 | 17 | 48.39 |
CC=NN=C1SN(C)C=C1 | CC=NN=c1ccn(C)s1 | false | CCCCC1CCC(C)C1 | N=c1cc[nH]s1 | 155.226 | 43.019 | 0.993 | 4 | 0 | 19 | 29.65 |
NC(=S)NCC1=CCC=C1 | NC(=S)NCC1=CCC=C1 | true | CC(C)CCC1CCCC1 | C1=CCC=C1 | 154.238 | 46.6281 | 0.7059 | 1 | 2 | 20 | 38.05 |
NC1=C(C2CN2)C(Cl)=CS1 | Nc1scc(Cl)c1C1CN1 | false | CC1CCC(C)C1C1CC1 | c1cc(C2CN2)cs1 | 174.656 | 44.4851 | 1.628 | 3 | 2 | 17 | 47.96 |
CC12C3CC(CC13)S2(=O)=O | CC12C3CC(CC31)S2(=O)=O | false | CC1(C)C2CC3C(C2)C31C | O=S1(=O)C2CC3C(C2)C31 | 158.222 | 37.3268 | 0.5819 | 2 | 0 | 20 | 34.14 |
NNC(=S)NOCCC#C | C#CCCONC(=S)NN | false | CCCCCCC(C)CC | 159.214 | 42.4588 | -0.7209 | 3 | 3 | 19 | 59.31 | |
OC1CCC1C1=CSC=N1 | OC1CCC1c1cscn1 | false | CC1CCC1C1CCCC1 | c1nc(C2CCC2)cs1 | 155.222 | 40.0958 | 1.3814 | 3 | 1 | 19 | 33.12 |
CNN(C)C(=S)NC(C)=O | CNN(C)C(=S)NC(C)=O | true | CCC(C)C(C)CC(C)C | 161.23 | 43.2374 | -0.5264 | 3 | 2 | 21 | 44.37 | |
OC(C#C)S(=O)(=O)C1CN1 | C#CC(O)S(=O)(=O)C1CN1 | false | CCC(C)C(C)(C)C1CC1 | C1CN1 | 161.182 | 35.5503 | -1.7179 | 4 | 2 | 17 | 76.31 |
C1CC1C1=C2CNC2=NS1 | C1Nc2nsc(C3CC3)c21 | false | C1CC1C1CCC2CCC21 | C1Nc2nsc(C3CC3)c21 | 152.222 | 41.4157 | 1.946 | 3 | 1 | 18 | 24.92 |
S=C1NC2CC2C(N1)C#C | C#CC1NC(=S)NC2CC12 | false | CCC1CC(C)CC2CC12 | S=C1NCC2CC2N1 | 152.222 | 43.3854 | -0.1456 | 1 | 2 | 18 | 24.06 |
CNC12CC(CC1)S2(=O)=O | CNC12CCC(C1)S2(=O)=O | false | CCC12CCC(C1)C2(C)C | O=S1(=O)C2CCC1C2 | 161.226 | 38.3495 | -0.117 | 3 | 1 | 21 | 46.17 |
CN=C1N(OC=C1Cl)C=C | C=Cn1occ(Cl)c1=NC | false | CCC1CCC(C)C1CC | N=c1cco[nH]1 | 158.588 | 39.582 | 1.3655 | 3 | 0 | 17 | 30.43 |
CC=CS(=O)(=O)NCC#N | CC=CS(=O)(=O)NCC#N | true | CCCCC(C)(C)CCC | 160.198 | 37.3495 | -0.03702 | 3 | 1 | 18 | 69.96 | |
CC1=CCS(=O)(=O)N(N)C1 | CC1=CCS(=O)(=O)N(N)C1 | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)CC=CCN1 | 162.214 | 38.4372 | -0.5482 | 3 | 1 | 20 | 63.4 |
CC1(N)CS(=O)(=O)NN=C1 | CC1(N)C=NNS(=O)(=O)C1 | false | CC1(C)CCCC(C)(C)C1 | O=S1(=O)CCC=NN1 | 163.202 | 38.0069 | -1.3774 | 4 | 2 | 19 | 84.55 |
CC1NC2=C(C=C1)N=NS2 | CC1C=Cc2nnsc2N1 | false | CC1CCC2CCCC2C1 | C1=Cc2nnsc2NC1 | 153.21 | 42.0277 | 1.3653 | 4 | 1 | 17 | 37.81 |
CC1COS(=O)(=O)C2CN12 | CC1COS(=O)(=O)C2CN12 | true | CC1CCC(C)(C)C2CC12 | O=S1(=O)OCCN2CC21 | 163.198 | 34.8278 | -0.6234 | 4 | 0 | 19 | 46.38 |
CC(=O)C(O)C1=CSC=C1 | CC(=O)C(O)c1ccsc1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 156.206 | 39.9598 | 1.3705 | 3 | 1 | 18 | 37.3 |
C=CCCNS(=O)(=O)C=O | C=CCCNS(=O)(=O)C=O | true | CCCCCC(C)(C)CC | 163.198 | 38.487 | -0.3279 | 3 | 1 | 19 | 63.24 | |
CC12CC1OCS(=O)(=O)C2 | CC12CC1OCS(=O)(=O)C2 | true | CC1(C)CCC2CC2(C)C1 | O=S1(=O)COC2CC2C1 | 162.21 | 36.2508 | 0.1675 | 3 | 0 | 20 | 43.37 |
CC=CS(=O)(=O)CC1CO1 | CC=CS(=O)(=O)CC1CO1 | true | CCCC(C)(C)CC1CC1 | C1CO1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 46.67 |
O=CC(C#C)C1=CC=CS1 | C#CC(C=O)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 150.202 | 41.957 | 1.6638 | 2 | 0 | 16 | 17.07 |
C=CC1COS(=O)(=O)C=C1 | C=CC1C=CS(=O)(=O)OC1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)C=CCCO1 | 160.194 | 37.6988 | 0.6623 | 3 | 0 | 18 | 43.37 |
C=C1CC(CS1(=O)=O)C#N | C=C1CC(C#N)CS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | C=C1CCCS1(=O)=O | 157.194 | 36.6468 | 0.45838 | 3 | 0 | 17 | 57.93 |
OC1=C(SC(C=C)=N1)C#C | C#Cc1sc(C=C)nc1O | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 151.19 | 41.8048 | 1.473 | 3 | 1 | 15 | 33.12 |
CC1=CSC2=C1N=CC2=C | C=C1C=Nc2c(C)csc21 | false | CC1CCC2C(C)CCC12 | C=C1C=Nc2ccsc21 | 149.218 | 46.242 | 2.78562 | 2 | 0 | 17 | 12.36 |
CC(C)C1=NC(CO)=NS1 | CC(C)c1nc(CO)ns1 | false | CCC1CCC(C(C)C)C1 | c1ncsn1 | 158.226 | 39.9208 | 1.1538 | 4 | 1 | 20 | 46.01 |
CC1=NC=C(CCC=O)S1 | Cc1ncc(CCC=O)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 155.222 | 41.236 | 1.58302 | 3 | 0 | 19 | 29.96 |
CN=CN(C)C1=CC=CS1 | CN=CN(C)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 154.238 | 47.138 | 1.8424 | 2 | 0 | 20 | 15.6 |
CC(N)C1=C(C)NC=C1Cl | Cc1[nH]cc(Cl)c1C(C)N | false | CC(C)C1C(C)CCC1C | c1cc[nH]c1 | 158.632 | 43.1421 | 1.99622 | 1 | 2 | 21 | 41.81 |
NC1=CC(Cl)=C(C=C)N=N1 | C=Cc1nnc(N)cc1Cl | false | CCC1CCC(C)CC1C | c1ccnnc1 | 155.588 | 41.5454 | 1.3552 | 3 | 1 | 16 | 51.8 |
CC(C)(C)NC1=NSC=C1 | CC(C)(C)Nc1ccsn1 | false | CC(C)(C)CC1CCCC1 | c1cnsc1 | 156.254 | 45.4897 | 2.3535 | 3 | 1 | 22 | 24.92 |
CCNC(=S)NCCCN | CCNC(=S)NCCCN | true | CCCCCC(C)CCC | 161.274 | 47.9488 | -0.1808 | 2 | 3 | 25 | 50.08 | |
ClC1=CN=CC2=C1NC=N2 | Clc1cncc2nc[nH]c12 | false | CC1CCCC2CCCC12 | c1cc2[nH]cnc2cn1 | 153.572 | 38.8987 | 1.6113 | 2 | 1 | 14 | 41.57 |
CCOCC1=NN=C(N)S1 | CCOCc1nnc(N)s1 | false | CCCCC1CCC(C)C1 | c1nncs1 | 159.214 | 39.6514 | 0.6568 | 5 | 1 | 19 | 61.03 |
CC(C)ON=C1NN=CS1 | CC(C)ON=c1[nH]ncs1 | false | CC(C)CCC1CCCC1 | N=c1[nH]ncs1 | 159.214 | 38.2487 | 0.7119 | 4 | 1 | 19 | 50.27 |
CC1NC1C1CNS1(=O)=O | CC1NC1C1CNS1(=O)=O | true | CC1CC1C1CCC1(C)C | O=S1(=O)NCC1C1CN1 | 162.214 | 37.0962 | -1.3517 | 3 | 2 | 20 | 68.11 |
CCC1C=CC2=CSC=C12 | CCC1C=Cc2cscc21 | false | CCC1CCC2CCCC12 | C1=Cc2cscc2C1 | 150.246 | 46.385 | 3.2685 | 1 | 0 | 20 | 0 |
CC12CC1ON(C2)C(N)=S | CC12CC1ON(C(N)=S)C2 | false | CC(C)C1CC2CC2(C)C1 | C1NOC2CC12 | 158.226 | 41.0884 | 0.2558 | 2 | 1 | 20 | 38.49 |
O=CC1=CC2=C(S1)N=CN2 | O=Cc1cc2[nH]cnc2s1 | false | CCC1CC2CCCC2C1 | c1nc2sccc2[nH]1 | 152.178 | 39.3582 | 1.4369 | 3 | 1 | 14 | 45.75 |
COC(=N)N1CS(=O)(=O)C1 | COC(=N)N1CS(=O)(=O)C1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CNC1 | 164.186 | 35.2285 | -0.78703 | 4 | 1 | 18 | 70.46 |
COC1=C2CCC2=C(C)S1 | COc1sc(C)c2c1CC2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CC2 | 154.234 | 43.016 | 2.16372 | 2 | 0 | 20 | 9.23 |
CCN1CC2CN2S1(=O)=O | CCN1CC2CN2S1(=O)=O | true | CCC1CC2CC2C1(C)C | O=S1(=O)NCC2CN21 | 162.214 | 36.6608 | -0.7491 | 2 | 0 | 20 | 40.39 |
NS(=O)(=O)CC1CC(=O)C1 | NS(=O)(=O)CC1CC(=O)C1 | true | CC1CC(CC(C)(C)C)C1 | O=C1CCC1 | 163.198 | 35.7052 | -0.746 | 3 | 1 | 19 | 77.23 |
CC12CC1N(O)C(=S)NN2 | CC12CC1N(O)C(=S)NN2 | true | CC1CCC2(C)CC2C1C | S=C1NNC2CC2N1 | 159.214 | 39.3049 | -0.3987 | 3 | 3 | 19 | 47.53 |
NC1=C(Cl)C2=C(CCN2)N1 | Nc1[nH]c2c(c1Cl)NCC2 | false | CC1CC2CCCC2C1C | c1cc2c([nH]1)CCN2 | 157.604 | 42.4088 | 1.2183 | 2 | 3 | 18 | 53.84 |
OC1C=CC2=C1SC(=N)N2 | N=c1[nH]c2c(s1)C(O)C=C2 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]c2c(s1)CC=C2 | 154.194 | 38.5182 | 0.61587 | 3 | 3 | 16 | 59.87 |
O=S(=O)(CC#N)OCC#C | C#CCOS(=O)(=O)CC#N | false | CCCCC(C)(C)CCC | 159.166 | 34.1848 | -0.51042 | 4 | 0 | 15 | 67.16 | |
CC(=N)NC1=CC(Cl)=CO1 | CC(=N)Nc1cc(Cl)co1 | false | CC(C)CC1CCC(C)C1 | c1ccoc1 | 158.588 | 40.7414 | 2.34207 | 2 | 2 | 17 | 49.02 |
NCC1CC(=C)NC(=S)N1 | C=C1CC(CN)NC(=S)N1 | false | CCC1CC(C)CC(C)C1 | C=C1CCNC(=S)N1 | 157.242 | 45.4688 | -0.3048 | 2 | 3 | 21 | 50.08 |
CN1CC(O)C(=C)NC1=S | C=C1NC(=S)N(C)CC1O | false | CC1CC(C)C(C)CC1C | C=C1CCNC(=S)N1 | 158.226 | 43.5105 | -0.3191 | 2 | 2 | 20 | 35.5 |
CN1C(N)=CC(Cl)=C1CN | Cn1c(N)cc(Cl)c1CN | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 159.62 | 42.7268 | 0.7194 | 3 | 2 | 20 | 56.97 |
NC1(CCOS1(=O)=O)C=C | C=CC1(N)CCOS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CCCO1 | 163.198 | 36.6042 | -0.4225 | 4 | 1 | 19 | 69.39 |
S=C1NC2C3COCC23N1 | S=C1NC2C3COCC32N1 | false | CC1CC2C3CCCC32C1 | S=C1NC2C3COCC32N1 | 156.21 | 39.6974 | -0.7685 | 2 | 2 | 18 | 33.29 |
CCN1C(=N)C2CN2C1=S | CCN1C(=N)C2CN2C1=S | true | CCC1C(C)C2CC2C1C | N=C1NC(=S)N2CC12 | 155.226 | 43.1987 | 0.26827 | 2 | 1 | 19 | 30.1 |
C1CNC2=CSC=C2CN1 | c1scc2c1CNCCN2 | false | C1CCC2CCCC2CC1 | c1scc2c1CNCCN2 | 154.238 | 44.5154 | 1.2632 | 3 | 2 | 20 | 24.06 |
NN1C=NC2=C1OC=C2Cl | Nn1cnc2c(Cl)coc21 | false | CC1CCC2C(C)CCC12 | c1nc2ccoc2[nH]1 | 157.56 | 37.1594 | 0.9965 | 4 | 1 | 14 | 56.98 |
C=CC1NNS(=O)(=O)C1=C | C=CC1NNS(=O)(=O)C1=C | true | CCC1CCC(C)(C)C1C | C=C1CNNS1(=O)=O | 160.198 | 38.3162 | -0.5077 | 3 | 2 | 18 | 58.2 |
CCNC(=S)N1CCCC1 | CCNC(=S)N1CCCC1 | true | CCCC(C)C1CCCC1 | C1CCNC1 | 158.27 | 47.0817 | 0.9766 | 1 | 1 | 24 | 15.27 |
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