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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CNCS(=O)(=O)CC(C)O | CNCS(=O)(=O)CC(C)O | true | CCCC(C)(C)CC(C)C | 167.23 | 39.3943 | -1.0411 | 4 | 2 | 23 | 66.4 |
|
CCN(C(N)=S)C(=C)C#N | C=C(C#N)N(CC)C(N)=S | false | CCC(C)C(CC)C(C)C | 155.226 | 43.9184 | 0.58918 | 2 | 1 | 19 | 53.05 |
|
C#CC=CCC1=NSC=N1 | C#CC=CCc1ncsn1 | false | CCCCCC1CCCC1 | c1ncsn1 | 150.206 | 41.586 | 1.27 | 3 | 0 | 16 | 25.78 |
CN1C(CNC1=S)C1CC1 | CN1C(=S)NCC1C1CC1 | false | CC1CCC(C2CC2)C1C | S=C1NCC(C2CC2)N1 | 156.254 | 44.8757 | 0.5849 | 1 | 1 | 22 | 15.27 |
CCC1=CSC(O1)=NNC | CCc1csc(=NNC)o1 | false | CCCC1CCC(CC)C1 | N=c1occs1 | 158.226 | 40.5857 | 0.9386 | 4 | 1 | 20 | 37.53 |
CN1CCC=CCNC1=S | CN1CCC=CCNC1=S | true | CC1CCCCCCC1C | S=C1NCC=CCCN1 | 156.254 | 46.9877 | 0.7526 | 1 | 1 | 22 | 15.27 |
CC(=C)C(C)(O)S(O)(=O)=O | C=C(C)C(C)(O)S(=O)(=O)O | false | CC(C)C(C)(C)C(C)(C)C | 166.198 | 36.9864 | 0.1588 | 3 | 2 | 20 | 74.6 |
|
O=S1(=O)NC2C3COC1C23 | O=S1(=O)NC2C3COC1C32 | false | CC1(C)CC2C3CCC1C32 | O=S1(=O)NC2C3COC1C32 | 161.182 | 32.5635 | -1.1097 | 3 | 1 | 17 | 55.4 |
NC1=C(SC=C1)C(=C)C#N | C=C(C#N)c1sccc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 150.206 | 43.3784 | 1.86708 | 3 | 1 | 16 | 49.81 |
CC1=C(O)SC(CN)=C1O | Cc1c(O)sc(CN)c1O | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 159.21 | 40.277 | 0.92642 | 4 | 3 | 19 | 66.48 |
CC1CC2NNC(=S)NC12 | CC1CC2NNC(=S)NC12 | true | CC1CCC2CC(C)C2C1 | S=C1NNC2CCC2N1 | 157.242 | 43.3621 | -0.2543 | 2 | 3 | 21 | 36.09 |
CC(C)CC1=NC(N)=CS1 | CC(C)Cc1nc(N)cs1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 156.254 | 45.0684 | 1.9238 | 3 | 1 | 22 | 38.91 |
CC1=NN2C=C(C)N=C2S1 | Cc1cn2nc(C)sc2n1 | false | CC1CC2CC(C)CC2C1 | c1cn2ncsc2n1 | 153.21 | 40.338 | 1.40764 | 4 | 0 | 17 | 30.19 |
CN=C1C=NC=CC(Cl)=C1 | CN=c1cnccc(Cl)c1 | false | CCC1CCCCC(C)C1 | N=c1ccccnc1 | 154.6 | 40.734 | 1.2655 | 2 | 0 | 17 | 25.25 |
CN1CCC(N)CNC1=S | CN1CCC(N)CNC1=S | true | CC1CCC(C)C(C)CC1 | S=C1NCCCCN1 | 159.258 | 45.8231 | -0.4763 | 2 | 2 | 23 | 41.29 |
CC(=O)N(C1CC1)C(N)=S | CC(=O)N(C(N)=S)C1CC1 | false | CC(C)C(C(C)C)C1CC1 | C1CC1 | 158.226 | 42.3274 | 0.2409 | 2 | 1 | 20 | 46.33 |
O=S1(=O)CC2=NC=CC=C12 | O=S1(=O)Cc2ncccc21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)Cc2ncccc21 | 155.178 | 35.1268 | 0.3689 | 3 | 0 | 15 | 47.03 |
CNC1=CC(Cl)=CN1OC | CNc1cc(Cl)cn1OC | false | CCC1CC(C)CC1CC | c1cc[nH]c1 | 160.604 | 41.4927 | 1.2416 | 3 | 1 | 19 | 26.19 |
CCN1C=C(Cl)C(CC)=C1 | CCc1cn(CC)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1cc[nH]c1 | 157.644 | 44.494 | 2.7238 | 1 | 0 | 22 | 4.93 |
C1C2C=CC3=C(C=NS3)N12 | C1=CC2CN2c2cnsc21 | false | C1CC2CCC3CC3C2C1 | C1=CC2CN2c2cnsc21 | 150.206 | 42.282 | 1.3585 | 3 | 0 | 16 | 15.9 |
O=CC1C=CCOS1(=O)=O | O=CC1C=CCOS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CC=CCO1 | 162.166 | 33.8638 | -0.5299 | 4 | 0 | 16 | 60.44 |
CCC(C)N(N)S(C)(=O)=O | CCC(C)N(N)S(C)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 166.246 | 40.6232 | -0.0798 | 3 | 1 | 24 | 63.4 |
|
C1CC1N1CC2=NSN=C12 | C1CC1N1Cc2nsnc21 | false | C1CC2CC(C3CC3)C2C1 | C1CC1N1Cc2nsnc21 | 153.21 | 39.114 | 1.0205 | 4 | 0 | 17 | 29.02 |
COC1=NSC=C1C(C)=O | COc1nscc1C(C)=O | false | CCC1CCCC1C(C)C | c1cnsc1 | 157.194 | 38.6705 | 1.3543 | 4 | 0 | 17 | 39.19 |
CC(C)CC(=C)S(O)(=O)=O | C=C(CC(C)C)S(=O)(=O)O | false | CC(C)CC(C)C(C)(C)C | 164.226 | 40.1436 | 1.434 | 2 | 1 | 22 | 54.37 |
|
NC1=CSN=C1C1CCN1 | Nc1csnc1C1CCN1 | false | CC1CCCC1C1CCC1 | c1cc(C2CCN2)ns1 | 155.226 | 41.8871 | 0.7597 | 4 | 2 | 19 | 50.94 |
CC(C)(N)C1=C(N)C=CS1 | CC(C)(N)c1sccc1N | false | CC1CCCC1C(C)(C)C | c1ccsc1 | 156.254 | 45.9448 | 1.5241 | 3 | 2 | 22 | 52.04 |
CN1C(=S)N2CC2(C)C1=O | CN1C(=O)C2(C)CN2C1=S | false | CC1C(C)C2CC2(C)C1C | O=C1NC(=S)N2CC12 | 156.21 | 40.479 | -0.1824 | 2 | 0 | 18 | 23.32 |
O=S1(=O)OCCC2CCN12 | O=S1(=O)OCCC2CCN21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)OCCC2CCN21 | 163.198 | 34.5998 | -0.2742 | 3 | 0 | 19 | 46.61 |
CN1C(=O)SC=C1C1CC1 | Cn1c(C2CC2)csc1=O | false | CC1CCC(C2CC2)C1C | O=c1[nH]c(C2CC2)cs1 | 155.222 | 41.535 | 1.3242 | 3 | 0 | 19 | 22 |
CN(O)C(=S)N1C=CC=C1 | CN(O)C(=S)n1cccc1 | false | CC(C)C(C)C1CCCC1 | c1cc[nH]c1 | 156.21 | 41.9775 | 0.9421 | 3 | 1 | 18 | 28.4 |
NC1=NSC2=C1C=C(O)C2 | Nc1nsc2c1C=C(O)C2 | false | CC1CC2CCC(C)C2C1 | C1=Cc2cnsc2C1 | 154.194 | 40.8362 | 1.1803 | 4 | 2 | 16 | 59.14 |
COCC1=C(C)C(Cl)=CS1 | COCc1scc(Cl)c1C | false | CCCC1CCC(C)C1C | c1ccsc1 | 176.668 | 44.779 | 2.85632 | 2 | 0 | 19 | 9.23 |
COC1CCS(=O)(=O)C1=O | COC1CCS(=O)(=O)C1=O | true | CCC1CCC(C)(C)C1C | O=C1CCCS1(=O)=O | 164.182 | 34.2078 | -0.6535 | 4 | 0 | 18 | 60.44 |
CCC1=C(SC(=O)N1)C=C | C=Cc1sc(=O)[nH]c1CC | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 155.222 | 44.4087 | 1.6418 | 2 | 1 | 19 | 32.86 |
NC1=C(CC2CO2)C=CS1 | Nc1sccc1CC1CO1 | false | CC1CCCC1CC1CC1 | c1cc(CC2CO2)cs1 | 155.222 | 42.1754 | 1.2716 | 3 | 1 | 19 | 38.55 |
ClC1=CN2C3CC3NC2=C1 | Clc1cc2n(c1)C1CC1N2 | false | CC1CC2CC3CC3C2C1 | c1cc2n(c1)C1CC1N2 | 154.6 | 40.5067 | 1.8804 | 2 | 1 | 17 | 16.96 |
CCNC(CN)S(N)(=O)=O | CCNC(CN)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 167.234 | 39.6263 | -1.8308 | 4 | 3 | 23 | 98.21 |
|
CC(C)CNC1=CN=CS1 | CC(C)CNc1cncs1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 156.254 | 45.4417 | 2.211 | 3 | 1 | 22 | 24.92 |
ON1SC2=C(NC=C2)C1=N | N=c1c2[nH]ccc2sn1O | false | CC1CC2CCCC2C1C | N=c1[nH]sc2cc[nH]c12 | 155.182 | 37.2049 | 0.74767 | 4 | 3 | 15 | 64.8 |
CC1(C)C2NC(=S)N(O)C12 | CC1(C)C2NC(=S)N(O)C21 | false | CC1CC2C(C1C)C2(C)C | S=C1NC2CC2N1 | 158.226 | 40.7162 | 0.3427 | 2 | 2 | 20 | 35.5 |
CC1=C(Cl)C=CN1NC=O | Cc1c(Cl)ccn1NC=O | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 158.588 | 39.6037 | 1.14982 | 2 | 1 | 17 | 34.03 |
NC1=C(CC=C)SC(=O)S1 | C=CCc1sc(=O)sc1N | false | CCCC1CC(C)CC1C | O=c1sccs1 | 173.262 | 46.7794 | 1.4805 | 4 | 1 | 17 | 43.09 |
CONC(=N)C1=CSN=C1 | CONC(=N)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 157.198 | 39.0874 | 0.61947 | 4 | 2 | 17 | 58 |
OC1CC1C1=NSC=C1O | Oc1csnc1C1CC1O | false | CC1CCCC1C1CC1C | c1cc(C2CC2)ns1 | 157.194 | 37.1436 | 0.6969 | 4 | 2 | 17 | 53.35 |
CC1CC1N1C=NSC1=O | CC1CC1n1cnsc1=O | false | CC1CCCC1C1CC1C | O=c1sncn1C1CC1 | 156.21 | 39.192 | 0.8857 | 4 | 0 | 18 | 34.89 |
ClC1=C(CCC#N)SN=C1 | N#CCCc1sncc1Cl | false | CCCCC1CCCC1C | c1cnsc1 | 172.64 | 41.058 | 2.25268 | 3 | 0 | 15 | 36.68 |
C=CCNCC1=NSN=C1 | C=CCNCc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 155.226 | 41.8127 | 0.8137 | 4 | 1 | 19 | 37.81 |
OCC1NC2=C1NSC2=N | N=c1s[nH]c2c1NC2CO | false | CCC1CC2C(C)CCC12 | N=c1s[nH]c2c1NC2 | 157.198 | 37.9739 | 0.01457 | 4 | 4 | 17 | 71.9 |
CC1=CN2OCCN=C2S1 | CC1=CN2OCCN=C2S1 | true | CC1CC2CCCCC2C1 | C1=CN2OCCN=C2S1 | 156.21 | 41.441 | 1.1977 | 4 | 0 | 18 | 24.83 |
N#CCNCC1=CN=NS1 | N#CCNCc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 154.198 | 37.2287 | 0.15128 | 5 | 1 | 16 | 61.6 |
CC1(C)C2N1C(=S)NC2=O | CC1(C)C2C(=O)NC(=S)N21 | false | CC1CC(C)C2C1C2(C)C | O=C1NC(=S)N2CC12 | 156.21 | 40.4467 | -0.1361 | 2 | 1 | 18 | 32.11 |
C=CC1NC(=S)NCC1=O | C=CC1NC(=S)NCC1=O | true | CCC1CC(C)CCC1C | O=C1CNC(=S)NC1 | 156.21 | 42.7284 | -0.4122 | 2 | 2 | 18 | 41.13 |
NC(CO)C1=CSC=C1O | NC(CO)c1cscc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 159.21 | 39.998 | 0.4458 | 4 | 3 | 19 | 66.48 |
NC1=CC2=C(SC=N2)C=N1 | Nc1cc2ncsc2cn1 | false | CC1CCC2CCCC2C1 | c1cc2ncsc2cn1 | 151.194 | 41.8274 | 1.2735 | 4 | 1 | 15 | 51.8 |
CC1(C)CS(=O)(=O)CC1O | CC1(C)CS(=O)(=O)CC1O | true | CC1CC(C)(C)CC1(C)C | O=S1(=O)CCCC1 | 164.226 | 38.4416 | -0.1981 | 3 | 1 | 22 | 54.37 |
CC1NC1C1=CSC(=O)N1 | CC1NC1c1csc(=O)[nH]1 | false | CC1CCC(C2CC2C)C1 | O=c1[nH]c(C2CN2)cs1 | 156.21 | 40.2784 | 0.4692 | 3 | 2 | 18 | 54.8 |
CC1=CC2=C(SC=C2Cl)S1 | Cc1cc2c(Cl)csc2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsc2s1 | 188.704 | 49.449 | 3.92462 | 2 | 0 | 15 | 0 |
CC(=O)NC1CNS1(=O)=O | CC(=O)NC1CNS1(=O)=O | true | CC(C)CC1CCC1(C)C | O=S1(=O)CCN1 | 164.186 | 34.5272 | -1.6184 | 3 | 2 | 18 | 75.27 |
S=C1N2CC2C2=CC=NN12 | S=C1N2CC2c2ccnn21 | false | CC1C2CCCC2C2CC12 | S=C1N2CC2c2ccnn21 | 151.194 | 39.67 | 0.3864 | 3 | 0 | 15 | 20.83 |
CC(C)(N)C1=CSC=C1O | CC(C)(N)c1cscc1O | false | CC1CCCC1C(C)(C)C | c1ccsc1 | 157.238 | 43.1972 | 1.6475 | 3 | 2 | 21 | 46.25 |
CC#CC=CNC(=S)NN | CC#CC=CNC(=S)NN | true | CCCCCCC(C)CC | 155.226 | 45.6468 | -0.1388 | 2 | 3 | 19 | 50.08 |
|
NCC(O)C1=CSC=C1O | NCC(O)c1cscc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 159.21 | 39.998 | 0.4458 | 4 | 3 | 19 | 66.48 |
NC(=S)N1C2CC1C=CC2 | NC(=S)N1C2C=CCC1C2 | false | CC(C)C1C2CCCC1C2 | C1=CC2CC(C1)N2 | 154.238 | 44.5744 | 0.6328 | 1 | 1 | 20 | 29.26 |
C1NN=COC2=C1C=NS2 | C1=NNCc2cnsc2O1 | false | C1CCC2CCCC2CC1 | C1=NNCc2cnsc2O1 | 155.182 | 38.0737 | 0.5684 | 5 | 1 | 15 | 46.51 |
CC1NC1C1=C(N)C=NS1 | CC1NC1c1sncc1N | false | CC1CCCC1C1CC1C | c1cc(C2CN2)sn1 | 155.226 | 41.8651 | 0.7581 | 4 | 2 | 19 | 60.85 |
CCC12CN1C(=S)NNC2 | CCC12CNNC(=S)N1C2 | false | CCC12CCCC(C)C1C2 | S=C1NNCC2CN12 | 157.242 | 43.4644 | -0.1565 | 2 | 2 | 21 | 27.07 |
NC(=N)C1=C(O)SC=C1N | N=C(N)c1c(N)csc1O | false | CC(C)C1C(C)CCC1C | c1ccsc1 | 157.198 | 41.4123 | 0.31997 | 4 | 4 | 17 | 96.12 |
CC(CC#C)C1=CC=NS1 | C#CCC(C)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 151.234 | 43.979 | 2.2699 | 2 | 0 | 19 | 12.89 |
NC(=S)NC1(CCC1)C=C | C=CC1(NC(N)=S)CCC1 | false | CCC1(CC(C)C)CCC1 | C1CCC1 | 156.254 | 46.7001 | 0.9283 | 1 | 2 | 22 | 38.05 |
COC1CC2=NSC=C2O1 | COC1Cc2nscc2O1 | false | CCC1CC2CCCC2C1 | c1snc2c1OCC2 | 157.194 | 37.243 | 1.0505 | 4 | 0 | 17 | 31.35 |
CC(N)(CS(O)(=O)=O)C=C | C=CC(C)(N)CS(=O)(=O)O | false | CCC(C)(C)CC(C)(C)C | 165.214 | 39.205 | -0.2224 | 3 | 2 | 21 | 80.39 |
|
NC(=N)S(=O)(=O)C(=C)C#C | C#CC(=C)S(=O)(=O)C(=N)N | false | CCC(C)C(C)(C)C(C)C | 158.182 | 38.8069 | -0.55843 | 3 | 2 | 16 | 84.01 |
|
COCS(=O)(=O)C#CC#C | C#CC#CS(=O)(=O)COC | false | CCCCC(C)(C)CCC | 158.178 | 37.4048 | -0.4008 | 3 | 0 | 16 | 43.37 |
|
N=CN(C=O)S(=O)(=O)C#C | C#CS(=O)(=O)N(C=N)C=O | false | CCC(CC)C(C)(C)CC | 160.154 | 34.4395 | -1.02763 | 4 | 1 | 14 | 78.3 |
|
ClC1=C(NC=C1)C=CC=C | C=CC=Cc1[nH]ccc1Cl | false | CCCCC1CCCC1C | c1cc[nH]c1 | 153.612 | 45.0337 | 2.8673 | 0 | 1 | 18 | 15.79 |
OC1=CC(CC2CN2)=NS1 | Oc1cc(CC2CN2)ns1 | false | CC1CCC(CC2CC2)C1 | c1cc(CC2CN2)ns1 | 156.21 | 39.2735 | 0.363 | 4 | 2 | 18 | 55.06 |
CC(C)=C(C)S(=O)(=O)C#C | C#CS(=O)(=O)C(C)=C(C)C | false | CCC(C)(C)C(C)C(C)C | 158.222 | 41.8008 | 1.3057 | 2 | 0 | 20 | 34.14 |
|
CC1=NC(CC=O)=C(N)S1 | Cc1nc(CC=O)c(N)s1 | false | CCCC1CC(C)CC1C | c1cscn1 | 156.21 | 41.0314 | 0.77512 | 4 | 1 | 18 | 55.98 |
CCS(=O)(=O)C(=C)C(C)O | C=C(C(C)O)S(=O)(=O)CC | false | CCC(C)(C)C(C)C(C)C | 164.226 | 40.2816 | 0.3156 | 3 | 1 | 22 | 54.37 |
|
OC12CCC1S(=O)(=O)NC2 | O=S1(=O)NCC2(O)CCC21 | false | CC1(C)CCC2(C)CCC12 | O=S1(=O)NCC2CCC21 | 163.198 | 34.8943 | -1.1871 | 3 | 2 | 19 | 66.4 |
CC1=C(Cl)C(=O)C=CN1O | Cc1c(Cl)c(=O)ccn1O | false | CC1CCC(C)C(C)C1C | O=c1cc[nH]cc1 | 159.572 | 37.6335 | 1.04742 | 3 | 1 | 16 | 42.23 |
CNCC1CC1S(O)(=O)=O | CNCC1CC1S(=O)(=O)O | false | CCCC1CC1C(C)(C)C | C1CC1 | 165.214 | 37.3703 | -0.5179 | 3 | 2 | 21 | 66.4 |
OC1CC2=CSN=C2C=C1 | OC1C=Cc2nscc2C1 | false | CC1CCC2CCCC2C1 | C1=Cc2nscc2CC1 | 153.206 | 40.8588 | 1.0733 | 3 | 1 | 17 | 33.12 |
CON1C(C)CNNC1=S | CON1C(=S)NNCC1C | false | CCC1C(C)CCCC1C | S=C1NCCNN1 | 161.23 | 42.0464 | -0.369 | 3 | 2 | 21 | 36.53 |
N=C1SNC(C=CC#N)=C1 | N#CC=Cc1cc(=N)s[nH]1 | false | CCCCC1CCC(C)C1 | N=c1cc[nH]s1 | 151.194 | 39.1714 | 1.09245 | 3 | 2 | 15 | 63.43 |
CNC1=CSC(O1)=NN=C | C=NN=c1oc(NC)cs1 | false | CCCC1CCC(CC)C1 | N=c1occs1 | 157.198 | 41.2437 | 0.8991 | 5 | 1 | 17 | 49.89 |
CCNC1=CSC(OC)=C1 | CCNc1csc(OC)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 157.238 | 45.0347 | 2.1885 | 3 | 1 | 21 | 21.26 |
CN(C(N)=S)C(=N)C1CO1 | CN(C(=N)C1CO1)C(N)=S | false | CC(C)C(C)C(C)C1CC1 | C1CO1 | 159.214 | 42.0151 | -0.46213 | 3 | 2 | 19 | 65.64 |
CN1CC2=CSN(C)C2=N1 | CN1CC2=CSN(C)C2=N1 | true | CC1CC2CCC(C)C2C1 | C1=C2CNN=C2NS1 | 155.226 | 43.502 | 0.7228 | 4 | 0 | 19 | 18.84 |
NCC(ONC(N)=S)C=C | C=CC(CN)ONC(N)=S | false | CCC(CC)CCC(C)C | 161.23 | 44.0455 | -0.7355 | 3 | 3 | 21 | 73.3 |
|
CC1(O)CC1C1=CN=NS1 | CC1(O)CC1c1cnns1 | false | CC1(C)CC1C1CCCC1 | c1nnsc1C1CC1 | 156.21 | 37.8908 | 0.7764 | 4 | 1 | 18 | 46.01 |
OC12CC1S(=O)(=O)N1CC21 | O=S1(=O)C2CC2(O)C2CN21 | false | CC1(C)C2CC2C2(C)CC12 | O=S1(=O)C2CC2C2CN21 | 161.182 | 32.7686 | -1.4826 | 3 | 1 | 17 | 57.38 |
N=C1SNC2=C1NC2C#C | C#CC1Nc2c1[nH]sc2=N | false | CCC1CC2C(C)CCC12 | N=c1s[nH]c2c1NC2 | 151.194 | 39.7211 | 0.65547 | 3 | 3 | 15 | 51.67 |
NC(=S)NCC#CCC=O | NC(=S)NCC#CCC=O | true | CCCCCCCC(C)C | 156.21 | 43.2451 | -0.588 | 2 | 2 | 18 | 55.12 |
|
CC(C)(C)C=NNC(N)=S | CC(C)(C)C=NNC(N)=S | true | CC(C)CCCC(C)(C)C | 159.258 | 47.8681 | 0.8515 | 2 | 2 | 23 | 50.41 |
|
ON1CC(=CS1(=O)=O)C#C | C#CC1=CS(=O)(=O)N(O)C1 | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)C=CCN1 | 159.166 | 34.3283 | -0.4619 | 3 | 1 | 15 | 57.61 |
NCC1=C(OC=C)N=NS1 | C=COc1nnsc1CN | false | CCCC1CCCC1CC | c1csnn1 | 157.198 | 38.6254 | 0.5191 | 5 | 1 | 17 | 61.03 |
CCCCCC1=CN=NS1 | CCCCCc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 156.254 | 43.138 | 2.2708 | 3 | 0 | 22 | 25.78 |
CNS(=O)(=O)C1CC1OC | CNS(=O)(=O)C1CC1OC | true | CCC1CC1C(C)(C)CC | C1CC1 | 165.214 | 37.1815 | -0.6771 | 3 | 1 | 21 | 55.4 |
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