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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CONC(=S)NC=CC#C | C#CC=CNC(=S)NOC | false | CCCCCC(C)CCC | 156.21 | 43.8514 | 0.1588 | 2 | 2 | 18 | 33.29 |
|
CC1CC(N1)S(=O)(=O)C#N | CC1CC(S(=O)(=O)C#N)N1 | false | CCC(C)(C)C1CC(C)C1 | C1CNC1 | 160.198 | 35.5355 | -0.40982 | 4 | 1 | 18 | 69.96 |
CCS(=O)(=O)C(=CN)C#C | C#CC(=CN)S(=O)(=O)CC | false | CCC(CC)C(C)(C)CC | 159.21 | 40.5642 | -0.1456 | 3 | 1 | 19 | 60.16 |
|
OCS(=O)(=O)C1CCC1O | O=S(=O)(CO)C1CCC1O | false | CCC(C)(C)C1CCC1C | C1CCC1 | 166.198 | 35.0344 | -1.1257 | 4 | 2 | 20 | 74.6 |
NN=CC1=C2CNC2=CS1 | NN=Cc1scc2c1CN2 | false | CCCC1CCC2CCC12 | c1scc2c1CN2 | 153.21 | 43.4271 | 0.9662 | 4 | 2 | 17 | 50.41 |
CC1=C(SN=N1)C=CC#N | Cc1nnsc1C=CC#N | false | CCCCC1CCCC1C | c1csnn1 | 151.194 | 39.293 | 1.3833 | 4 | 0 | 15 | 49.57 |
CC1=CS(=O)(=O)C=C1C#C | C#CC1=CS(=O)(=O)C=C1C | false | CCC1CC(C)(C)CC1C | O=S1(=O)C=CC=C1 | 154.19 | 39.5928 | 0.8357 | 2 | 0 | 16 | 34.14 |
CCOC=CCS(N)(=O)=O | CCOC=CCS(N)(=O)=O | true | CCCCCCC(C)(C)C | 165.214 | 38.7402 | -0.1749 | 3 | 1 | 21 | 69.39 |
|
CC1=CCN(O)C(=S)N1N | CC1=CCN(O)C(=S)N1N | true | CC1CCC(C)C(C)C1C | S=C1NC=CCN1 | 159.214 | 40.8739 | 0.0556 | 3 | 2 | 19 | 52.73 |
O=S1(=O)CN2CC(C2)NN1 | O=S1(=O)CN2CC(C2)NN1 | true | CC1(C)CCC2CC(C2)C1 | O=S1(=O)CN2CC(C2)NN1 | 163.202 | 35.4192 | -1.9343 | 4 | 2 | 19 | 61.44 |
CC(=O)C1=NC=CS1(=O)=O | CC(=O)C1=NC=CS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)C=CN=C1 | 159.166 | 36.1758 | -0.1265 | 4 | 0 | 15 | 63.57 |
C=C(C=O)S(=O)(=O)N1CC1 | C=C(C=O)S(=O)(=O)N1CC1 | true | CCC(C)C(C)(C)C1CC1 | C1CN1 | 161.182 | 35.6968 | -0.6556 | 3 | 0 | 17 | 54.22 |
CC1=CS(=O)(=O)NC(=C)O1 | C=C1NS(=O)(=O)C=C(C)O1 | false | CC1CC(C)CC(C)(C)C1 | C=C1NS(=O)(=O)C=CO1 | 161.182 | 36.0375 | 0.2685 | 3 | 1 | 17 | 55.4 |
OC1CNS(=O)(=O)CC=C1 | O=S1(=O)CC=CC(O)CN1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)CC=CCCN1 | 163.198 | 36.9363 | -1.1635 | 3 | 2 | 19 | 66.4 |
NC1=CN=C(C=O)C(Cl)=C1 | Nc1cnc(C=O)c(Cl)c1 | false | CCC1CCC(C)CC1C | c1ccncc1 | 156.572 | 39.0469 | 1.1297 | 3 | 1 | 15 | 55.98 |
CC(O)C1=NSC(C)=C1C | Cc1snc(C(C)O)c1C | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 157.238 | 42.2218 | 1.81324 | 3 | 1 | 21 | 33.12 |
CON=CC1=CNC(=N)S1 | CON=Cc1c[nH]c(=N)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 157.198 | 39.1274 | 0.53597 | 4 | 2 | 17 | 61.23 |
CC1OCC2=C(N)SC=C12 | CC1OCc2c1csc2N | false | CC1CCC2C(C)CCC12 | c1scc2c1COC2 | 155.222 | 41.9354 | 1.9215 | 3 | 1 | 19 | 35.25 |
CC(O)(CS(C)(=O)=O)C=C | C=CC(C)(O)CS(C)(=O)=O | false | CCC(C)(C)CC(C)(C)C | 164.226 | 40.5316 | -0.032 | 3 | 1 | 22 | 54.37 |
|
O=S(=O)(C#C)C1=CSC=C1 | C#CS(=O)(=O)c1ccsc1 | false | CCC(C)(C)C1CCCC1 | c1ccsc1 | 172.23 | 40.3378 | 1.1125 | 3 | 0 | 14 | 34.14 |
COC1=C2SC=NC2=CN1 | COc1[nH]cc2ncsc12 | false | CCC1CCC2CCCC12 | c1nc2c[nH]cc2s1 | 154.194 | 40.5227 | 1.633 | 3 | 1 | 16 | 37.91 |
CS(=O)(=O)C1CNC1CO | CS(=O)(=O)C1CNC1CO | true | CCC1CCC1C(C)(C)C | C1CNC1 | 165.214 | 37.5083 | -1.6363 | 4 | 2 | 21 | 66.4 |
CC(C)OC1=C(Cl)C=NS1 | CC(C)Oc1sncc1Cl | false | CC(C)CC1CCCC1C | c1cnsc1 | 177.656 | 42.888 | 2.5837 | 3 | 0 | 18 | 22.12 |
O=S1(=O)NCC2=CC=CN12 | O=S1(=O)NCc2cccn21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NCc2cccn21 | 158.182 | 35.5895 | -0.3158 | 3 | 1 | 16 | 51.1 |
OCC1=C(C#C)C(Cl)=CN1 | C#Cc1c(Cl)c[nH]c1CO | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 155.584 | 39.6605 | 1.1417 | 1 | 2 | 16 | 36.02 |
C=C1C=CNC(=S)NC1=N | C=C1C=CNC(=S)NC1=N | true | CC1CCCC(C)C(C)C1 | C=C1C=CNC(=S)NC1=N | 153.21 | 44.8761 | 0.51127 | 2 | 3 | 17 | 47.91 |
O=S(=O)(NC=CC#N)C#C | C#CS(=O)(=O)NC=CC#N | false | CCCCCC(C)(C)CC | 156.166 | 35.6415 | -0.46622 | 3 | 1 | 14 | 69.96 |
|
O=S1(=O)CC(N1)C1CCC1 | O=S1(=O)CC(C2CCC2)N1 | false | CC1(C)CC(C2CCC2)C1 | O=S1(=O)CC(C2CCC2)N1 | 161.226 | 38.0515 | 0.0881 | 2 | 1 | 21 | 46.17 |
CCC1C(C)S(=O)(=O)N1C | CCC1C(C)S(=O)(=O)N1C | true | CCC1C(C)C(C)(C)C1C | O=S1(=O)CCN1 | 163.242 | 40.2238 | 0.4287 | 2 | 0 | 23 | 37.38 |
CCC1=CSC(C)=C1CC | CCc1csc(C)c1CC | false | CCC1CCC(C)C1CC | c1ccsc1 | 154.278 | 47.812 | 3.18132 | 1 | 0 | 24 | 0 |
CC(C)C1OC1S(C)(=O)=O | CC(C)C1OC1S(C)(=O)=O | true | CC(C)C1CC1C(C)(C)C | C1CO1 | 164.226 | 38.3428 | 0.4119 | 3 | 0 | 22 | 46.67 |
NCCC1=NSC=C1CO | NCCc1nscc1CO | false | CCCC1CCCC1CC | c1cnsc1 | 158.226 | 40.7952 | 0.1366 | 4 | 2 | 20 | 59.14 |
NC1CNCCOS1(=O)=O | NC1CNCCOS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CCNCCO1 | 166.202 | 35.7169 | -1.7792 | 5 | 2 | 20 | 81.42 |
OCCNN1C=CSC1=N | N=c1sccn1NCCO | false | CCCCC1CCCC1C | N=c1[nH]ccs1 | 159.214 | 39.4772 | -0.43513 | 5 | 3 | 19 | 61.04 |
CCC(=C)C(O)S(O)(=O)=O | C=C(CC)C(O)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 166.198 | 36.9864 | 0.1588 | 3 | 2 | 20 | 74.6 |
|
CC(=N)NC(=S)NC(C)=O | CC(=N)NC(=S)NC(C)=O | true | CC(C)CC(C)CC(C)C | 159.214 | 42.9511 | -0.00583 | 3 | 3 | 19 | 64.98 |
|
N=C1C=CN2SC=CC2=N1 | N=c1ccn2sccc2n1 | false | CC1CCC2CCCC2C1 | N=c1ccn2sccc2n1 | 151.194 | 38.9237 | 0.87527 | 4 | 1 | 15 | 41.15 |
CCC1CCNNC(=S)N1 | CCC1CCNNC(=S)N1 | true | CCC1CCCCC(C)C1 | S=C1NCCCNN1 | 159.258 | 45.5681 | 0.1374 | 2 | 3 | 23 | 36.09 |
CC(C)(CN)NS(C)(=O)=O | CC(C)(CN)NS(C)(=O)=O | true | CCC(C)(C)CC(C)(C)C | 166.246 | 41.1129 | -0.7271 | 3 | 2 | 24 | 72.19 |
|
NC1=NSC=C1CC1CN1 | Nc1nscc1CC1CN1 | false | CC1CCCC1CC1CC1 | c1nscc1CC1CN1 | 155.226 | 42.0211 | 0.2396 | 4 | 2 | 19 | 60.85 |
CC1=NC(C)=C(CCO)S1 | Cc1nc(C)c(CCO)s1 | false | CCCC1CC(C)CC1C | c1cscn1 | 157.238 | 42.3778 | 1.29474 | 3 | 1 | 21 | 33.12 |
CN(C)C1=C(C)C(O)=CS1 | Cc1c(O)csc1N(C)C | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 157.238 | 45.0478 | 1.82812 | 3 | 1 | 21 | 23.47 |
NC1CC1C1CNS1(=O)=O | NC1CC1C1CNS1(=O)=O | true | CC1CC1C1CCC1(C)C | O=S1(=O)NCC1C1CC1 | 162.214 | 36.7929 | -1.3648 | 3 | 2 | 20 | 72.19 |
CN1NCC(NC1=S)C#N | CN1NCC(C#N)NC1=S | false | CCC1CCC(C)C(C)C1 | S=C1NCCNN1 | 156.214 | 40.9004 | -0.79692 | 3 | 2 | 18 | 51.09 |
CC(O)C1OCCS1(=O)=O | CC(O)C1OCCS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)CCOC1 | 166.198 | 35.2076 | -0.8617 | 4 | 1 | 20 | 63.6 |
CCC1(CNC(N)=S)CN1 | CCC1(CNC(N)=S)CN1 | true | CCC1(CCC(C)C)CC1 | C1CN1 | 159.258 | 45.8128 | -0.4284 | 2 | 3 | 23 | 59.99 |
CC(C#CC#N)S(N)(=O)=O | CC(C#CC#N)S(N)(=O)=O | true | CCCCC(C)C(C)(C)C | 158.182 | 35.9582 | -0.80962 | 3 | 1 | 16 | 83.95 |
|
CCC1=NC(CC)=C(N)S1 | CCc1nc(CC)c(N)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 156.254 | 45.2824 | 1.8501 | 3 | 1 | 22 | 38.91 |
CC1(C)C(O)S(=O)(=O)C1O | CC1(C)C(O)S(=O)(=O)C1O | true | CC1C(C)(C)C(C)C1(C)C | O=S1(=O)CCC1 | 166.198 | 34.7144 | -0.9222 | 4 | 2 | 20 | 74.6 |
CON=C1CCS(=O)(=O)C1 | CON=C1CCS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | N=C1CCS(=O)(=O)C1 | 163.198 | 37.7148 | -0.1927 | 4 | 0 | 19 | 55.73 |
CC1NC2=C(SN=C12)C#C | C#Cc1snc2c1NC2C | false | CCC1CCC2C(C)CC12 | c1snc2c1NC2 | 150.206 | 42.0867 | 1.6109 | 3 | 1 | 16 | 24.92 |
CC1CC11CNC(=S)NC1 | CC1CC12CNC(=S)NC2 | false | CC1CCC2(CC1)CC2C | S=C1NCC2(CC2)CN1 | 156.254 | 44.8174 | 0.4903 | 1 | 2 | 22 | 24.06 |
COC=CC1=CC(Cl)=CS1 | COC=Cc1cc(Cl)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 174.652 | 45.372 | 3.0186 | 2 | 0 | 17 | 9.23 |
CCC#CCOS(C)(=O)=O | CCC#CCOS(C)(=O)=O | true | CCCCCCC(C)(C)C | 162.21 | 38.8628 | 0.376 | 3 | 0 | 20 | 43.37 |
|
CC1=C(Cl)C(C=NN1)=NO | Cc1[nH]ncc(=NO)c1Cl | false | CCC1CCCC(C)C1C | N=c1cc[nH]nc1 | 159.576 | 35.6842 | 0.66142 | 3 | 2 | 16 | 61.27 |
OC1=C2C(=C)C=CC2=CS1 | C=C1C=Cc2csc(O)c21 | false | CC1CCC2CCC(C)C12 | C=C1C=Cc2cscc21 | 150.202 | 44.0518 | 2.4937 | 2 | 1 | 16 | 20.23 |
NC(=O)CC1=C(N)SC=C1 | NC(=O)Cc1ccsc1N | false | CC(C)CC1CCCC1C | c1ccsc1 | 156.21 | 41.6298 | 0.3581 | 3 | 2 | 18 | 69.11 |
CC1CC2=C(SC=N2)C1C | CC1Cc2ncsc2C1C | false | CC1CC2CCCC2C1C | c1nc2c(s1)CCC2 | 153.25 | 43.397 | 2.4388 | 2 | 0 | 21 | 12.89 |
CC(C)CC(C)S(O)(=O)=O | CC(C)CC(C)S(=O)(=O)O | false | CC(C)CC(C)C(C)(C)C | 166.242 | 40.4656 | 1.3088 | 2 | 1 | 24 | 54.37 |
|
CC1(C)COCS(=O)(=O)O1 | CC1(C)COCS(=O)(=O)O1 | true | CC1(C)CCCC(C)(C)C1 | O=S1(=O)COCCO1 | 166.198 | 34.9028 | 0.0991 | 4 | 0 | 20 | 52.6 |
CC=CC1=CC(C)=C(C)S1 | CC=Cc1cc(C)c(C)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 152.262 | 48.501 | 3.39804 | 1 | 0 | 22 | 0 |
C=NN(C=O)C1=CSC=C1 | C=NN(C=O)c1ccsc1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 154.194 | 42.411 | 1.3265 | 3 | 0 | 16 | 32.67 |
O=CN1N=CC2=C1C=NS2 | O=Cn1ncc2sncc21 | false | CCC1CCC2CCCC12 | c1nsc2cn[nH]c12 | 153.166 | 37.5535 | 0.5311 | 5 | 0 | 13 | 47.78 |
C1OC1C1=C2CCC2=NS1 | C1Cc2c1nsc2C1CO1 | false | C1CC1C1CCC2CCC21 | C1Cc2c1nsc2C1CO1 | 153.206 | 38.215 | 1.313 | 3 | 0 | 17 | 25.42 |
OCC1=CSN2N=CN=C12 | OCc1csn2ncnc12 | false | CCC1CCC2CCCC12 | c1nc2ccsn2n1 | 155.182 | 36.7868 | 0.2831 | 5 | 1 | 15 | 50.42 |
NCCC(=C)S(=O)(=O)NO | C=C(CCN)S(=O)(=O)NO | false | CCCC(C)C(C)(C)CC | 166.202 | 36.6534 | -0.8425 | 4 | 3 | 20 | 92.42 |
|
C(C1CCC1)C1=CSC=N1 | c1nc(CC2CCC2)cs1 | false | C1CCC(CC2CCC2)C1 | c1nc(CC2CCC2)cs1 | 153.25 | 43.159 | 2.4857 | 2 | 0 | 21 | 12.89 |
CC1NN=C2N(O)SC=C12 | CC1NN=C2C1=CSN2O | false | CC1CCC2C(C)CCC12 | C1=C2CNN=C2NS1 | 157.198 | 39.3322 | 0.5285 | 5 | 2 | 17 | 47.86 |
OC1=CC=NC(C#N)=C1Cl | N#Cc1nccc(O)c1Cl | false | CCC1CCCC(C)C1C | c1ccncc1 | 154.556 | 35.6268 | 1.31228 | 3 | 1 | 13 | 56.91 |
ClC1=CC=CC2=CNC=C12 | Clc1cccc2c[nH]cc12 | false | CC1CCCC2CCCC12 | c1ccc2c[nH]cc2c1 | 151.596 | 43.3087 | 2.8213 | 0 | 1 | 16 | 15.79 |
COC1=CNS(=O)(=O)C1=C | C=C1C(OC)=CNS1(=O)=O | false | CCC1CCC(C)(C)C1C | C=C1C=CNS1(=O)=O | 161.182 | 36.2875 | -0.0791 | 3 | 1 | 17 | 55.4 |
NS(=O)(=O)C1C2CC1NC2 | NS(=O)(=O)C1C2CNC1C2 | false | CC(C)(C)C1C2CCC1C2 | C1NC2CC1C2 | 162.214 | 36.7929 | -1.3648 | 3 | 2 | 20 | 72.19 |
NC1=COC2=C(O)SC=C12 | Nc1coc2c(O)scc12 | false | CC1CCC2C(C)CCC12 | c1cc2cscc2o1 | 155.178 | 40.1682 | 1.7821 | 4 | 2 | 15 | 59.39 |
CS(=O)(=O)N1C2CCCC12 | CS(=O)(=O)N1C2CCCC21 | false | CC(C)(C)C1C2CCCC21 | C1CC2NC2C1 | 161.226 | 38.1098 | 0.1827 | 2 | 0 | 21 | 37.15 |
CNC1=C(SC(O)=C1)C#N | CNc1cc(O)sc1C#N | false | CCC1CC(C)CC1CC | c1ccsc1 | 154.194 | 40.2455 | 1.36708 | 4 | 2 | 16 | 56.05 |
CC1=CSC(C=NO)=C1C | Cc1csc(C=NO)c1C | false | CCCC1CCC(C)C1C | c1ccsc1 | 155.222 | 43.1735 | 2.17304 | 3 | 1 | 19 | 32.59 |
CN1C=C(Cl)C(CO)=C1N | Cn1cc(Cl)c(CO)c1N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 160.604 | 40.7582 | 0.753 | 3 | 2 | 19 | 51.18 |
CC1C(N)S(=O)(=O)N1C=O | CC1C(N)S(=O)(=O)N1C=O | true | CCC1C(C)C(C)C1(C)C | O=S1(=O)CCN1 | 164.186 | 34.2602 | -1.5385 | 4 | 1 | 18 | 80.47 |
NC1=CC=C(Cl)C2=C1CO2 | Nc1ccc(Cl)c2c1CO2 | false | CC1CCC(C)C2CCC12 | c1ccc2c(c1)CO2 | 155.584 | 40.1964 | 1.8146 | 2 | 1 | 16 | 35.25 |
CC1C(=C)CN(C)S1(=O)=O | C=C1CN(C)S(=O)(=O)C1C | false | CC1CC(C)C(C)(C)C1C | C=C1CNS(=O)(=O)C1 | 161.226 | 40.1518 | 0.2063 | 2 | 0 | 21 | 37.38 |
CC1=CSC(OCC=C)=C1 | C=CCOc1cc(C)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 154.234 | 44.748 | 2.62132 | 2 | 0 | 20 | 9.23 |
CCCC1=CSC(S1)=NN | CCCc1csc(=NN)s1 | false | CCCC1CCC(CC)C1 | N=c1sccs1 | 174.294 | 45.9414 | 1.5365 | 4 | 1 | 20 | 38.38 |
OC1=CC=C(C=C1Cl)C#N | N#Cc1ccc(O)c(Cl)c1 | false | CCC1CCC(C)C(C)C1 | c1ccccc1 | 153.568 | 37.8318 | 1.91728 | 2 | 1 | 14 | 44.02 |
NN=CC1=CC=C(CO)S1 | NN=Cc1ccc(CO)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 156.21 | 42.0232 | 0.533 | 4 | 2 | 18 | 58.61 |
CN=CN1NC=C(Cl)C1=O | CN=Cn1[nH]cc(Cl)c1=O | false | CCCC1CCC(C)C1C | O=c1cc[nH][nH]1 | 159.576 | 39.8767 | 0.336 | 3 | 1 | 16 | 50.15 |
OCC1=C(CC=C)SN=C1 | C=CCc1sncc1CO | false | CCCC1CCCC1CC | c1cnsc1 | 155.222 | 41.9378 | 1.3639 | 3 | 1 | 19 | 33.12 |
NC1=C(C2CO2)C(O)=CS1 | Nc1scc(O)c1C1CO1 | false | CC1CCC(C)C1C1CC1 | c1cc(C2CO2)cs1 | 157.194 | 39.0892 | 1.1072 | 4 | 2 | 17 | 58.78 |
CC1NCC(=C1)S(O)(=O)=O | CC1C=C(S(=O)(=O)O)CN1 | false | CC1CCC(C(C)(C)C)C1 | C1=CCNC1 | 163.198 | 37.0963 | -0.2502 | 3 | 2 | 19 | 66.4 |
CN1C(=N)C(O)CS1(=O)=O | CN1C(=N)C(O)CS1(=O)=O | true | CC1CC(C)(C)C(C)C1C | N=C1CCS(=O)(=O)N1 | 164.186 | 35.2833 | -1.40023 | 4 | 2 | 18 | 81.46 |
COCC1=C(C)SNC1=O | COCc1c(C)s[nH]c1=O | false | CCCC1C(C)CCC1C | O=c1ccs[nH]1 | 159.21 | 40.3897 | 0.89122 | 3 | 1 | 19 | 42.09 |
CC1=CC=C2N1NC=C2Cl | Cc1ccc2c(Cl)c[nH]n12 | false | CC1CCC2C(C)CCC12 | c1cc2cc[nH]n2c1 | 154.6 | 41.4947 | 2.22922 | 1 | 1 | 17 | 20.2 |
NC(=S)N1CC(=O)C=CN1 | NC(=S)N1CC(=O)C=CN1 | true | CC1CCCC(C(C)C)C1 | O=C1C=CNNC1 | 157.198 | 40.7741 | -0.867 | 3 | 2 | 17 | 58.36 |
CNN=CC1=CSC=C1Cl | CNN=Cc1cscc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 174.656 | 45.9827 | 1.9548 | 3 | 1 | 17 | 24.39 |
CC=CCC1=NC(=N)NS1 | CC=CCc1nc(=N)[nH]s1 | false | CCCCC1CCC(C)C1 | N=c1ncs[nH]1 | 155.226 | 40.8374 | 1.06927 | 3 | 2 | 19 | 52.53 |
CC1=C(NC(=O)S1)C1CO1 | Cc1sc(=O)[nH]c1C1CO1 | false | CC1CC(C)C(C2CC2)C1 | O=c1[nH]c(C2CO2)cs1 | 157.194 | 38.3697 | 0.81612 | 3 | 1 | 17 | 45.39 |
NC1=NC2=C(CCCC2)S1 | Nc1nc2c(s1)CCCC2 | false | CC1CC2CCCCC2C1 | c1nc2c(s1)CCCC2 | 154.238 | 43.1684 | 1.6041 | 3 | 1 | 20 | 38.91 |
CCCC1=C(N)SNC1=O | CCCc1c(N)s[nH]c1=O | false | CCCC1C(C)CCC1C | O=c1ccs[nH]1 | 158.226 | 43.3471 | 0.9711 | 3 | 2 | 20 | 58.88 |
COCC1=NS(=O)(=O)C=N1 | COCC1=NS(=O)(=O)C=N1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)C=NC=N1 | 162.17 | 36.7228 | -0.597 | 4 | 0 | 16 | 68.09 |
ONC(=S)N1CC2CC1C2 | ONC(=S)N1CC2CC1C2 | true | CCC(C)C1CC2CC1C2 | C1NC2CC1C2 | 158.226 | 40.7382 | 0.3443 | 2 | 2 | 20 | 35.5 |
CN(CC=C)NC(=S)NO | C=CCN(C)NC(=S)NO | false | CCCC(C)CC(C)CC | 161.23 | 43.4829 | -0.1275 | 3 | 3 | 21 | 47.53 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.