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=CSC2=C1C=NC2=N | N=C1N=Cc2c(O)csc21 | false | CC1CCC2C(C)CCC12 | N=C1N=Cc2ccsc21 | 152.178 | 40.4065 | 1.21157 | 3 | 2 | 14 | 56.44 |
CNN=C1OC=C(Cl)C=C1 | CNN=c1ccc(Cl)co1 | false | CCCC1CCC(C)CC1 | N=c1cccco1 | 158.588 | 38.3407 | 0.9681 | 3 | 1 | 17 | 37.53 |
CC=NN=C1OC=C(N)S1 | CC=NN=c1occ(N)s1 | false | CCCCC1CCC(C)C1 | N=c1occs1 | 157.198 | 40.7264 | 0.8297 | 5 | 1 | 17 | 63.88 |
NCCNC1=CC=C(N)S1 | NCCNc1ccc(N)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 157.242 | 46.2755 | 0.7009 | 4 | 3 | 21 | 64.07 |
CNCC1=C(Cl)C(Cl)=CS1 | CNCc1scc(Cl)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 196.102 | 47.1027 | 2.7743 | 2 | 1 | 17 | 12.03 |
CNC1=C(OC(=O)S1)C=C | C=Cc1oc(=O)sc1NC | false | CCC1CC(C)CC1CC | O=c1occs1 | 157.194 | 42.4927 | 1.386 | 4 | 1 | 17 | 42.24 |
CCC(C)C1=CSC=C1N | CCC(C)c1cscc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 155.266 | 47.4374 | 2.8438 | 2 | 1 | 23 | 26.02 |
NS(=O)(=O)C1C2NC1C=C2 | NS(=O)(=O)C1C2C=CC1N2 | false | CC(C)(C)C1C2CCC1C2 | C1=CC2CC1N2 | 160.198 | 36.7469 | -1.4463 | 3 | 2 | 18 | 72.19 |
CC(C)S(=O)(=O)C1CNC1 | CC(C)S(=O)(=O)C1CNC1 | true | CC(C)C(C)(C)C1CCC1 | C1CNC1 | 163.242 | 40.7135 | -0.2186 | 3 | 1 | 23 | 46.17 |
ClC1=C2CC(=O)NN2N=C1 | O=C1Cc2c(Cl)cnn2N1 | false | CC1CC2CCC(C)C2C1 | O=C1Cc2ccnn2N1 | 157.56 | 35.3087 | 0.1627 | 3 | 1 | 14 | 46.92 |
OC1=C(CC2CO2)N=CS1 | Oc1scnc1CC1CO1 | false | CC1CCCC1CC1CC1 | c1nc(CC2CO2)cs1 | 157.194 | 37.2228 | 0.79 | 4 | 1 | 17 | 45.65 |
CC(C)C1=C(C)SN=C1N | Cc1snc(N)c1C(C)C | false | CC(C)C1C(C)CCC1C | c1cnsc1 | 156.254 | 45.3524 | 2.15712 | 3 | 1 | 22 | 38.91 |
ClC1=CC=NC=C1N1CC1 | Clc1ccncc1N1CC1 | false | CC1CCCCC1C1CC1 | c1cncc(N2CC2)c1 | 154.6 | 41.46 | 1.555 | 2 | 0 | 17 | 15.9 |
O=C1NC=C(S1)C1CCN1 | O=c1[nH]cc(C2CCN2)s1 | false | CC1CCC(C2CCC2)C1 | O=c1[nH]cc(C2CCN2)s1 | 156.21 | 40.3004 | 0.4708 | 3 | 2 | 18 | 44.89 |
NC(C=C)(C=C)S(N)(=O)=O | C=CC(N)(C=C)S(N)(=O)=O | false | CCC(C)(CC)C(C)(C)C | 162.214 | 40.4196 | -0.6981 | 3 | 2 | 20 | 86.18 |
|
CC1=C(SC(N1)=NN)C=C | C=Cc1sc(=NN)[nH]c1C | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 155.226 | 43.2481 | 0.80202 | 3 | 2 | 19 | 54.17 |
CNC1CC1NC(=S)NC | CNC(=S)NC1CC1NC | false | CCC(C)CC1CC1CC | C1CC1 | 159.258 | 46.0461 | -0.5594 | 2 | 3 | 23 | 36.09 |
CCN1CC(C)=CS1(=O)=O | CCN1CC(C)=CS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)C=CCN1 | 161.226 | 39.9238 | 0.5555 | 2 | 0 | 21 | 37.38 |
CCCN=C1SC=CN1O | CCCN=c1sccn1O | false | CCCCC1CCCC1C | N=c1[nH]ccs1 | 158.226 | 40.2145 | 1.0976 | 4 | 1 | 20 | 37.52 |
CC=C(C)NC(=S)N(C)O | CC=C(C)NC(=S)N(C)O | true | CCC(C)CC(C)C(C)C | 160.242 | 44.7142 | 1.1056 | 2 | 2 | 22 | 35.5 |
|
C=C1NC(=S)NC11CNC1 | C=C1NC(=S)NC12CNC2 | false | CC1CC(C)C2(CCC2)C1 | C=C1NC(=S)NC12CNC2 | 155.226 | 43.6101 | -0.6802 | 2 | 3 | 19 | 36.09 |
CN1CCC(=N1)S(N)(=O)=O | CN1CCC(S(N)(=O)=O)=N1 | false | CC1CCC(C(C)(C)C)C1 | C1=NNCC1 | 163.202 | 37.7892 | -1.0761 | 4 | 1 | 19 | 75.76 |
C=CC(=O)N1C=CSC1=N | C=CC(=O)n1ccsc1=N | false | CCC(C)C1CCCC1C | N=c1[nH]ccs1 | 154.194 | 38.9872 | 0.85527 | 4 | 1 | 16 | 45.85 |
CC1=NC2=C(S1)N=CC2=O | Cc1nc2c(s1)N=CC2=O | false | CC1CC2CCC(C)C2C1 | O=C1C=Nc2scnc21 | 152.178 | 39.3335 | 1.35012 | 4 | 0 | 14 | 42.32 |
CNCCCS(=O)(=O)CO | CNCCCS(=O)(=O)CO | true | CCCCCC(C)(C)CC | 167.23 | 39.4163 | -1.0395 | 4 | 2 | 23 | 66.4 |
|
C=CCC(=O)S(=O)(=O)C=C | C=CCC(=O)S(=O)(=O)C=C | true | CCCC(C)C(C)(C)CC | 160.194 | 38.9378 | 0.6474 | 3 | 0 | 18 | 51.21 |
|
COC(C)CC1=CSN=N1 | COC(C)Cc1csnn1 | false | CCC(C)CC1CCCC1 | c1csnn1 | 158.226 | 40.084 | 1.1155 | 4 | 0 | 20 | 35.01 |
CC1CS(=O)(=O)NC1C#C | C#CC1NS(=O)(=O)CC1C | false | CCC1CC(C)(C)CC1C | O=S1(=O)CCCN1 | 159.21 | 38.7075 | -0.4427 | 2 | 1 | 19 | 46.17 |
NC(=N)S(=O)(=O)COC=C | C=COCS(=O)(=O)C(=N)N | false | CCCCC(C)(C)C(C)C | 164.186 | 36.9829 | -0.58773 | 4 | 2 | 18 | 93.24 |
|
CC1=C(Cl)C(CCO)=CO1 | Cc1occ(CCO)c1Cl | false | CCCC1CCC(C)C1C | c1ccoc1 | 160.6 | 39.2448 | 1.77622 | 2 | 1 | 19 | 33.37 |
CCC1=NS(=O)(=O)C(=O)N1 | CCC1=NS(=O)(=O)C(=O)N1 | true | CCC1CC(C)C(C)(C)C1 | O=C1NC=NS1(=O)=O | 162.17 | 35.1775 | -0.1521 | 3 | 1 | 16 | 75.6 |
NN=CC=CC1=NC=CS1 | NN=CC=Cc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 153.21 | 43.8274 | 1.1008 | 4 | 1 | 17 | 51.27 |
CC1=C(N=C(CO)S1)C#C | C#Cc1nc(CO)sc1C | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 153.206 | 40.7088 | 0.92512 | 3 | 1 | 17 | 33.12 |
CN=CN1C(C)CS1(=O)=O | CN=CN1C(C)CS1(=O)=O | true | CCCC1C(C)CC1(C)C | O=S1(=O)CCN1 | 162.214 | 39.5038 | -0.3216 | 3 | 0 | 20 | 49.74 |
CC1CN1C(=S)NCCO | CC1CN1C(=S)NCCO | true | CCCCC(C)C1CC1C | C1CN1 | 160.242 | 43.8545 | -0.4427 | 2 | 2 | 22 | 35.27 |
CC(=CN)S(=O)(=O)NC=N | CC(=CN)S(=O)(=O)NC=N | true | CCCC(C)(C)C(C)CC | 163.202 | 38.7836 | -0.66713 | 4 | 3 | 19 | 96.04 |
|
NC(=N)CC1=CC(N)=CS1 | N=C(N)Cc1cc(N)cs1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 155.226 | 44.3495 | 0.80877 | 3 | 3 | 19 | 75.89 |
NCS(=O)(=O)N1NCC=C1 | NCS(=O)(=O)N1C=CCN1 | false | CCC(C)(C)C1CCCC1 | C1=CNNC1 | 163.202 | 36.9559 | -1.4337 | 4 | 2 | 19 | 75.43 |
CC#CC=CC1=CSN=C1 | CC#CC=Cc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 149.218 | 44.598 | 2.1796 | 2 | 0 | 17 | 12.89 |
C=C1CN(C=O)S(=O)(=O)C1 | C=C1CN(C=O)S(=O)(=O)C1 | true | CCC1CC(C)CC1(C)C | C=C1CNS(=O)(=O)C1 | 161.182 | 35.6968 | -0.6556 | 3 | 0 | 17 | 54.45 |
CCOC1=CN=CS1(=O)=O | CCOC1=CN=CS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CN=C1 | 161.182 | 37.1208 | 0.2785 | 4 | 0 | 17 | 55.73 |
CC1(CCC1)C1=NSN=C1 | CC1(c2cnsn2)CCC1 | false | CC1(C2CCCC2)CCC1 | c1nsnc1C1CCC1 | 154.238 | 41.112 | 1.9797 | 3 | 0 | 20 | 25.78 |
NCC1=CN=C(N)C(Cl)=C1 | NCc1cnc(N)c(Cl)c1 | false | CCC1CCC(C)C(C)C1 | c1ccncc1 | 157.604 | 41.5508 | 0.7759 | 3 | 2 | 18 | 64.93 |
COC1=C2N=COC2=CS1 | COc1scc2ocnc12 | false | CCC1CCC2CCCC12 | c1nc2cscc2o1 | 155.178 | 38.438 | 1.8979 | 4 | 0 | 15 | 35.26 |
CCCC(=O)NC(=S)NC | CCCC(=O)NC(=S)NC | true | CCCC(C)CC(C)CC | 160.242 | 44.7084 | 0.407 | 2 | 2 | 22 | 41.13 |
|
OC1=CSC(N2CC2)=C1Cl | Oc1csc(N2CC2)c1Cl | false | CC1CCC(C2CC2)C1C | c1csc(N2CC2)c1 | 175.64 | 43.2068 | 1.9271 | 3 | 1 | 16 | 23.24 |
ON1SC(CC=C)=NC1=N | C=CCc1nc(=N)n(O)s1 | false | CCCC1CC(C)C(C)C1 | N=c1ncs[nH]1 | 157.198 | 37.0442 | 0.38987 | 5 | 2 | 17 | 61.9 |
NC(CCS(N)(=O)=O)C#C | C#CC(N)CCS(N)(=O)=O | false | CCC(C)CCC(C)(C)C | 162.214 | 39.3996 | -1.3745 | 3 | 2 | 20 | 86.18 |
|
CS(=O)(=O)NC(=C)CCO | C=C(CCO)NS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 165.214 | 38.8223 | -0.5683 | 3 | 2 | 21 | 66.4 |
|
CC1(C)N=CN(N)S1(=O)=O | CC1(C)N=CN(N)S1(=O)=O | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)CN=CN1 | 163.202 | 37.5172 | -0.7301 | 4 | 1 | 19 | 75.76 |
CC1=CC(C=CC#N)=CS1 | Cc1cc(C=CC#N)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 149.218 | 43.703 | 2.5933 | 2 | 0 | 17 | 23.79 |
N=CN1C(=N)SC=C1C#C | C#Cc1csc(=N)n1C=N | false | CCC1CCC(C)C1CC | N=c1[nH]ccs1 | 151.194 | 40.2804 | 0.46554 | 4 | 2 | 15 | 52.63 |
CCC1=C(N)SC(=O)N1C | CCc1c(N)sc(=O)n1C | false | CCC1C(C)CC(C)C1C | O=c1[nH]ccs1 | 158.226 | 43.3504 | 0.5914 | 4 | 1 | 20 | 48.02 |
OC12COC1CS(=O)(=O)C2 | O=S1(=O)CC2OCC2(O)C1 | false | CC1(C)CC2CCC2(C)C1 | O=S1(=O)CC2COC2C1 | 164.182 | 33.3436 | -1.4553 | 4 | 1 | 18 | 63.6 |
S1C=CC=C1C1=NSN=C1 | c1csc(-c2cnsn2)c1 | false | C1CCC(C2CCCC2)C1 | c1csc(-c2cnsn2)c1 | 168.246 | 43.222 | 2.2666 | 4 | 0 | 14 | 25.78 |
NC(=N)CCC1=CSN=C1 | N=C(N)CCc1cnsc1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 155.226 | 42.3491 | 1.01167 | 3 | 2 | 19 | 62.76 |
CNS(=O)(=O)N1CC1(C)C | CNS(=O)(=O)N1CC1(C)C | true | CCC(C)(C)C1CC1(C)C | C1CN1 | 164.23 | 38.7645 | -0.4552 | 2 | 1 | 22 | 49.18 |
CCN1SC(C)=C(O)C1=O | CCn1sc(C)c(O)c1=O | false | CCC1CC(C)C(C)C1C | O=c1ccs[nH]1 | 159.21 | 40.6548 | 0.94372 | 4 | 1 | 19 | 42.23 |
CC1=C(SN=C1)C(O)C=C | C=CC(O)c1sncc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 155.222 | 42.0078 | 1.67092 | 3 | 1 | 19 | 33.12 |
CCOC1CC(C)S1(=O)=O | CCOC1CC(C)S1(=O)=O | true | CCCC1CC(C)C1(C)C | O=S1(=O)CCC1 | 164.226 | 38.4128 | 0.556 | 3 | 0 | 22 | 43.37 |
CCC(=C)CC1=CN=NS1 | C=C(CC)Cc1cnns1 | false | CCC(C)CC1CCCC1 | c1csnn1 | 154.238 | 43.044 | 2.0468 | 3 | 0 | 20 | 25.78 |
CC1CC2CN(O)C(=S)N12 | CC1CC2CN(O)C(=S)N12 | true | CC1CC2CC(C)C2C1C | S=C1NCC2CCN12 | 158.226 | 40.7965 | 0.4389 | 2 | 1 | 20 | 26.71 |
CNC1=NSC2=C1N=CO2 | CNc1nsc2ocnc12 | false | CCC1CCC2CCCC12 | c1nc2cnsc2o1 | 155.182 | 39.2277 | 1.326 | 5 | 1 | 15 | 50.95 |
NC1=C(C#N)S(=O)(=O)C=N1 | N#CC1=C(N)N=CS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)C=CN=C1 | 157.154 | 34.2382 | -0.90552 | 5 | 1 | 13 | 96.31 |
CC1=NC2=C(S1)C1CC2C1 | Cc1nc2c(s1)C1CC2C1 | false | CC1CC2C3CC(C3)C2C1 | c1nc2c(s1)C1CC2C1 | 151.234 | 41.567 | 2.42612 | 2 | 0 | 19 | 12.89 |
NN1N2CCC2=C(Cl)C1=O | Nn1c(=O)c(Cl)c2n1CC2 | false | CC1C(C)C2CCC2C1C | O=c1cc2n([nH]1)CC2 | 159.576 | 37.5564 | -0.4269 | 4 | 1 | 16 | 52.95 |
CC1=C(SC=C1C=O)C=C | C=Cc1scc(C=O)c1C | false | CCC1CCC(CC)C1C | c1ccsc1 | 152.218 | 44.5345 | 2.51202 | 2 | 0 | 18 | 17.07 |
CC1NC(=S)N(C=C)C1=N | C=CN1C(=N)C(C)NC1=S | false | CCC1C(C)CC(C)C1C | N=C1CNC(=S)N1 | 155.226 | 44.9584 | 0.68577 | 2 | 2 | 19 | 39.12 |
CC=CN1C=C(Cl)C(C)=N1 | CC=Cn1cc(Cl)c(C)n1 | false | CCCC1CC(C)C(C)C1 | c1cn[nH]c1 | 156.616 | 42.978 | 2.33552 | 2 | 0 | 19 | 17.82 |
O=S1(=O)NC=NNC2CC12 | O=S1(=O)NC=NNC2CC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)NC=NNC2CC21 | 161.186 | 35.8762 | -1.4068 | 4 | 2 | 17 | 70.56 |
COC1=NSC=C1C(C)O | COc1nscc1C(C)O | false | CCC1CCCC1C(C)C | c1cnsc1 | 159.21 | 39.2998 | 1.205 | 4 | 1 | 19 | 42.35 |
CC1C2NC2C(=O)S1(=O)=O | CC1C2NC2C(=O)S1(=O)=O | true | CC1C2CC2C(C)C1(C)C | O=C1C2NC2CS1(=O)=O | 161.182 | 34.1005 | -1.3297 | 4 | 1 | 17 | 73.15 |
CC1=CN2SC(=O)OC2=C1 | Cc1cc2oc(=O)sn2c1 | false | CC1CC2CC(C)CC2C1 | O=c1oc2cccn2s1 | 155.178 | 38.547 | 1.26242 | 4 | 0 | 15 | 34.62 |
C=CS(=O)(=O)C1=COCC1 | C=CS(=O)(=O)C1=COCC1 | true | CCC(C)(C)C1CCCC1 | C1=COCC1 | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
COCC1=NSC=C1OC | COCc1nscc1OC | false | CCCC1CCCC1CC | c1cnsc1 | 159.21 | 39.379 | 1.2981 | 4 | 0 | 19 | 31.35 |
S=C1N2CC2C2=CC=CN12 | S=C1N2CC2c2cccn21 | false | CC1C2CCCC2C2CC12 | S=C1N2CC2c2cccn21 | 150.206 | 41.875 | 0.9914 | 2 | 0 | 16 | 7.94 |
O=S1(=O)OC2(CCC2)C=C1 | O=S1(=O)C=CC2(CCC2)O1 | false | CC1(C)CCC2(CCC2)C1 | O=S1(=O)C=CC2(CCC2)O1 | 160.194 | 35.7268 | 0.7828 | 3 | 0 | 18 | 43.37 |
C#CCNCC1=NSN=C1 | C#CCNCc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 153.21 | 40.4487 | 0.2609 | 4 | 1 | 17 | 37.81 |
N=CNC1=C2COC2=CS1 | N=CNc1scc2c1CO2 | false | CCCC1CCC2CCC12 | c1scc2c1CO2 | 154.194 | 41.0574 | 1.65947 | 3 | 2 | 16 | 45.11 |
NC1=C(Cl)C=C(O1)C1CN1 | Nc1oc(C2CN2)cc1Cl | false | CC1CC(C2CC2)CC1C | c1coc(C2CN2)c1 | 158.588 | 38.8741 | 1.1595 | 3 | 2 | 17 | 61.1 |
CN=C1C=CSN1CC#C | C#CCn1sccc1=NC | false | CCCC1CCCC1CC | N=c1ccs[nH]1 | 152.222 | 42.629 | 0.7133 | 3 | 0 | 18 | 17.29 |
NC1=C(COC=C)SN=N1 | C=COCc1snnc1N | false | CCCCC1CCCC1C | c1csnn1 | 157.198 | 39.3074 | 0.7804 | 5 | 1 | 17 | 61.03 |
O=CNS(=O)(=O)C1CCC1 | O=CNS(=O)(=O)C1CCC1 | true | CCCC(C)(C)C1CCC1 | C1CCC1 | 163.198 | 35.7585 | -0.3853 | 3 | 1 | 19 | 63.24 |
CC1C(=C)OC2=C1N=NS2 | C=C1Oc2snnc2C1C | false | CC1CC2CCCC2C1C | C=C1Cc2nnsc2O1 | 154.194 | 38.092 | 1.5477 | 4 | 0 | 16 | 35.01 |
NC1=CSC2=C1C(=O)N=C2 | Nc1csc2c1C(=O)N=C2 | false | CC1CCC2CCC(C)C12 | O=C1N=Cc2sccc21 | 152.178 | 40.6559 | 0.903 | 3 | 1 | 14 | 55.45 |
CC1(C)CN(N)C(=S)N1O | CC1(C)CN(N)C(=S)N1O | true | CC1CC(C)(C)C(C)C1C | S=C1NCCN1 | 161.23 | 41.1959 | -0.0696 | 3 | 2 | 21 | 52.73 |
CS(=O)(=O)N(CC#N)C=C | C=CN(CC#N)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 160.198 | 37.3598 | -0.08492 | 3 | 0 | 18 | 61.17 |
|
NC1CCNC(=S)NC=C1 | NC1C=CNC(=S)NCC1 | false | CC1CCCC(C)CCC1 | S=C1NC=CCCCN1 | 157.242 | 45.4688 | -0.3048 | 2 | 3 | 21 | 50.08 |
CC1CC(O)C1S(C)(=O)=O | CC1CC(O)C1S(C)(=O)=O | true | CC1CC(C)C1C(C)(C)C | C1CCC1 | 164.226 | 38.4196 | -0.1997 | 3 | 1 | 22 | 54.37 |
CCCC1=NC(=O)SN1N | CCCc1nc(=O)sn1N | false | CCCC1CC(C)CC1C | O=c1nc[nH]s1 | 159.214 | 40.5194 | -0.0289 | 5 | 1 | 19 | 60.91 |
CC(CS(=O)(=O)C#C)=NO | C#CS(=O)(=O)CC(C)=NO | false | CCC(C)CC(C)(C)CC | 161.182 | 37.5153 | -0.158 | 4 | 1 | 17 | 66.73 |
|
C=CN1SN=C(C=C)C1=O | C=Cc1nsn(C=C)c1=O | false | CCC1CCC(CC)C1C | O=c1cns[nH]1 | 154.194 | 42.852 | 1.0483 | 4 | 0 | 16 | 34.89 |
NNC1=NSC(O)=C1C=C | C=Cc1c(NN)nsc1O | false | CCC1CCC(C)C1CC | c1cnsc1 | 157.198 | 41.6799 | 0.7773 | 5 | 3 | 17 | 71.17 |
COCS(=O)(=O)C(=O)C=C | C=CC(=O)S(=O)(=O)COC | false | CCCC(C)(C)C(C)CC | 164.182 | 35.9998 | -0.2823 | 4 | 0 | 18 | 60.44 |
|
CC(C)=COS(=O)(=O)C#C | C#CS(=O)(=O)OC=C(C)C | false | CCC(C)(C)CCC(C)C | 160.194 | 38.2688 | 0.8472 | 3 | 0 | 18 | 43.37 |
|
CC(=C)C1=NN=C(S1)C=O | C=C(C)c1nnc(C=O)s1 | false | CCC1CCC(C(C)C)C1 | c1nncs1 | 154.194 | 40.0045 | 1.3837 | 4 | 0 | 16 | 42.85 |
C=CC1=C(CC=O)SC=N1 | C=Cc1ncsc1CC=O | false | CCCC1CCCC1CC | c1cscn1 | 153.206 | 41.973 | 1.5275 | 3 | 0 | 17 | 29.96 |
NC1=NC(CO)CS1(=O)=O | NC1=NC(CO)CS1(=O)=O | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)C=NCC1 | 164.186 | 36.283 | -1.9096 | 5 | 2 | 18 | 92.75 |
CC(O)C1=C(C=C)N=CS1 | C=Cc1ncsc1C(C)O | false | CCC1CCCC1C(C)C | c1cscn1 | 155.222 | 42.8388 | 1.8394 | 3 | 1 | 19 | 33.12 |
CN(CCCN)S(C)(=O)=O | CN(CCCN)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 166.246 | 41.1452 | -0.7734 | 3 | 1 | 24 | 63.4 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.