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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CN=C1NC(C)=C(S1)N=O | CN=c1[nH]c(C)c(N=O)s1 | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 157.198 | 40.3487 | 1.31302 | 4 | 1 | 17 | 57.58 |
O=S1(=O)OCC2=COCC12 | O=S1(=O)OCC2=COCC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)OCC2=COCC21 | 162.166 | 32.6948 | -0.3709 | 4 | 0 | 16 | 52.6 |
O=CS(=O)(=O)C1=CC=CC1 | O=CS(=O)(=O)C1=CC=CC1 | true | CCC(C)(C)C1CCCC1 | C1=CCC=C1 | 158.178 | 37.5103 | 0.4352 | 3 | 0 | 16 | 51.21 |
CN(C)C1=NSC(=N1)C#N | CN(C)c1nsc(C#N)n1 | false | CCC1CCC(C(C)C)C1 | c1ncsn1 | 154.198 | 38.951 | 0.47578 | 5 | 0 | 16 | 52.81 |
CC(=C)S(=O)(=O)CC1CC1 | C=C(C)S(=O)(=O)CC1CC1 | false | CC(C)C(C)(C)CC1CC1 | C1CC1 | 160.238 | 41.3248 | 1.3448 | 2 | 0 | 22 | 34.14 |
C=C1NC(=S)NC2CC1C2 | C=C1NC(=S)NC2CC1C2 | true | CC1CC2CC(C2)C(C)C1 | C=C1NC(=S)NC2CC1C2 | 154.238 | 44.5214 | 0.7564 | 1 | 2 | 20 | 24.06 |
OC12CC1NC(=S)NCC2 | OC12CCNC(=S)NC1C2 | false | CC1CCCC2(C)CC2C1 | S=C1NCCC2CC2N1 | 158.226 | 41.7082 | -0.6424 | 2 | 3 | 20 | 44.29 |
CS(=O)(=O)CN1CC1C=C | C=CC1CN1CS(C)(=O)=O | false | CCC1CC1CC(C)(C)C | C1CN1 | 161.226 | 40.4018 | -0.1413 | 3 | 0 | 21 | 37.15 |
CC1COCC2=NSC=C12 | CC1COCc2nscc21 | false | CC1CCCC2CCCC12 | c1snc2c1CCOC2 | 155.222 | 40.185 | 1.7768 | 3 | 0 | 19 | 22.12 |
ON1CC(N2CC2)S1(=O)=O | O=S1(=O)C(N2CC2)CN1O | false | CC1CC(C2CC2)C1(C)C | O=S1(=O)NCC1N1CC1 | 164.186 | 32.7733 | -1.3373 | 4 | 1 | 18 | 60.62 |
CC1CC2=NSN(O)C2=N1 | CC1CC2=NSN(O)C2=N1 | true | CC1CC2CCC(C)C2C1 | C1CC2=NSNC2=N1 | 157.198 | 40.1655 | 0.8861 | 5 | 1 | 17 | 48.19 |
CS(=O)(=O)C=C(N)C1CN1 | CS(=O)(=O)C=C(N)C1CN1 | true | CC(CC(C)(C)C)C1CC1 | C1CN1 | 162.214 | 38.9049 | -1.1971 | 4 | 2 | 20 | 82.1 |
COC1=CC=C(Cl)C=C1C | COc1ccc(Cl)cc1C | false | CCC1CCC(C)CC1C | c1ccccc1 | 156.612 | 42.741 | 2.65702 | 1 | 0 | 19 | 9.23 |
CC1=NOCC1NC(N)=S | CC1=NOCC1NC(N)=S | true | CC(C)CC1CCCC1C | C1=NOCC1 | 159.214 | 42.7701 | -0.4057 | 3 | 2 | 19 | 59.64 |
CC1=NN(C=C1Cl)C(N)=O | Cc1nn(C(N)=O)cc1Cl | false | CC(C)C1CC(C)C(C)C1 | c1cn[nH]c1 | 159.576 | 36.9554 | 0.77172 | 3 | 1 | 16 | 60.91 |
CNCC1(CO1)S(C)(=O)=O | CNCC1(S(C)(=O)=O)CO1 | false | CCCC1(C(C)(C)C)CC1 | C1CO1 | 165.214 | 37.4535 | -1.0231 | 4 | 1 | 21 | 58.7 |
CC1(C)CCC2=C1N=CS2 | CC1(C)CCc2scnc21 | false | CC1(C)CCC2CCCC21 | c1nc2c(s1)CCC2 | 153.25 | 43.461 | 2.3669 | 2 | 0 | 21 | 12.89 |
O=S1(=O)OCCNC11CC1 | O=S1(=O)OCCNC12CC2 | false | CC1(C)CCCCC12CC2 | O=S1(=O)OCCNC12CC2 | 163.198 | 34.8395 | -0.5739 | 4 | 1 | 19 | 55.4 |
CC(N)CS(=O)(=O)NC=O | CC(N)CS(=O)(=O)NC=O | true | CCCC(C)(C)CC(C)C | 166.202 | 36.6359 | -1.5906 | 4 | 2 | 20 | 89.26 |
|
C=CC1CNNS(=O)(=O)C1 | C=CC1CNNS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCCNN1 | 162.214 | 38.6122 | -0.7738 | 3 | 2 | 20 | 58.2 |
OC1CC2=NSN=C2C=C1 | OC1C=Cc2nsnc2C1 | false | CC1CCC2CCCC2C1 | C1=Cc2nsnc2CC1 | 154.194 | 38.6538 | 0.4683 | 4 | 1 | 16 | 46.01 |
NC=CC(=O)C1=CSC=N1 | NC=CC(=O)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 154.194 | 39.7719 | 0.7982 | 4 | 1 | 16 | 55.98 |
C=CC(C=C)C1=NSN=C1 | C=CC(C=C)c1cnsn1 | false | CCC(CC)C1CCCC1 | c1cnsn1 | 152.222 | 43.044 | 1.9937 | 3 | 0 | 18 | 25.78 |
O=S1(=O)NCC2=CC=NN12 | O=S1(=O)NCc2ccnn21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NCc2ccnn21 | 159.17 | 33.3845 | -0.9208 | 4 | 1 | 15 | 63.99 |
CON=CC1=CC(O)=CS1 | CON=Cc1cc(O)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 157.194 | 40.5868 | 1.434 | 4 | 1 | 17 | 41.82 |
O=S1(=O)CC=NNC1C#C | C#CC1NN=CCS1(=O)=O | false | CCC1CCCCC1(C)C | O=S1(=O)CC=NNC1 | 158.182 | 38.0355 | -1.0505 | 4 | 1 | 16 | 58.53 |
ON1CC2CCC2NC1=S | ON1CC2CCC2NC1=S | true | CC1CC2CCC2CC1C | S=C1NCC2CCC2N1 | 158.226 | 40.7382 | 0.3443 | 2 | 2 | 20 | 35.5 |
CN1C(=O)SC2=C1C=CC2 | Cn1c2c(sc1=O)CC=C2 | false | CC1CC2CCCC2C1C | O=c1[nH]c2c(s1)CC=C2 | 153.206 | 42.298 | 1.0161 | 3 | 0 | 17 | 22 |
S=C1NCCCCCNN1 | S=C1NCCCCCNN1 | true | CC1CCCCCCCC1 | S=C1NCCCCCNN1 | 159.258 | 45.5901 | 0.139 | 2 | 3 | 23 | 36.09 |
O=S1(=O)C=CC2=C1N=CN2 | O=S1(=O)C=Cc2[nH]cnc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=Cc2[nH]cnc21 | 156.166 | 34.8075 | 0.1677 | 3 | 1 | 14 | 62.82 |
CC=CCNCS(C)(=O)=O | CC=CCNCS(C)(=O)=O | true | CCCCCCC(C)(C)C | 163.242 | 42.5275 | 0.1542 | 3 | 1 | 23 | 46.17 |
|
O=C1C2(CC2)CNS1(=O)=O | O=C1C2(CC2)CNS1(=O)=O | true | CC1C(C)(C)CCC12CC2 | O=C1C2(CC2)CNS1(=O)=O | 161.182 | 33.5965 | -0.7738 | 3 | 1 | 17 | 63.24 |
C=CC1=NSC2=C1CC=C2 | C=Cc1nsc2c1CC=C2 | false | CCC1CCC2CCCC12 | C1=Cc2sncc2C1 | 149.218 | 44.943 | 2.3554 | 2 | 0 | 17 | 12.89 |
CNCC1=C(SN=C1)C#C | C#Cc1sncc1CNC | false | CCCC1CCCC1CC | c1cnsc1 | 152.222 | 42.8127 | 0.8438 | 3 | 1 | 18 | 24.92 |
COC(=O)C1=NC=C(C)S1 | COC(=O)c1ncc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.194 | 38.1905 | 1.23812 | 4 | 0 | 17 | 39.19 |
NC1=CS(=O)(=O)OC1C=C | C=CC1OS(=O)(=O)C=C1N | false | CCC1CC(C)(C)CC1C | O=S1(=O)C=CCO1 | 161.182 | 36.2602 | -0.2989 | 4 | 1 | 17 | 69.39 |
CCNCC1=NNSC1=O | CCNCc1n[nH]sc1=O | false | CCCCC1CCCC1C | O=c1cn[nH]s1 | 159.214 | 40.1154 | -0.0591 | 4 | 2 | 19 | 57.78 |
NC1CCOC2=C1C=CS2 | NC1CCOc2sccc21 | false | CC1CCCC2CCCC12 | c1cc2c(s1)OCCC2 | 155.222 | 41.3594 | 1.5304 | 3 | 1 | 19 | 35.25 |
CC1C2CN2C2=C1N=CS2 | CC1c2ncsc2N2CC12 | false | CC1C2CCCC2C2CC12 | c1nc2c(s1)N1CC1C2 | 152.222 | 41.663 | 1.4488 | 3 | 0 | 18 | 15.9 |
CC1OC1C1=CNSC1=O | CC1OC1c1c[nH]sc1=O | false | CC1CCCC1C1CC1C | O=c1s[nH]cc1C1CO1 | 157.194 | 38.2277 | 0.8962 | 3 | 1 | 17 | 45.39 |
CN=C1NC(=CS1)C(C)=C | C=C(C)c1csc(=NC)[nH]1 | false | CCC1CCC(C(C)C)C1 | N=c1[nH]ccs1 | 154.238 | 44.8647 | 1.6398 | 2 | 1 | 20 | 28.15 |
CC(N)C1=C2COC2=CS1 | CC(N)c1scc2c1CO2 | false | CC(C)C1CCC2CCC21 | c1scc2c1CO2 | 155.222 | 41.2534 | 1.6602 | 3 | 1 | 19 | 35.25 |
C=C1CC2CC2NS1(=O)=O | C=C1CC2CC2NS1(=O)=O | true | CC1CC2CC2CC1(C)C | C=C1CC2CC2NS1(=O)=O | 159.21 | 37.7075 | 0.2117 | 2 | 1 | 19 | 46.17 |
CC1=C(CN)OC(O)=C1Cl | Cc1c(CN)oc(O)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccoc1 | 161.588 | 38.0112 | 1.40572 | 3 | 2 | 18 | 59.39 |
NC1=CN2SNC(=O)C2=C1 | Nc1cc2c(=O)[nH]sn2c1 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]sn2cccc12 | 155.182 | 40.3071 | 0.2713 | 4 | 2 | 15 | 63.29 |
OCC1CNC2=C1C=CS2 | OCC1CNc2sccc21 | false | CCC1CCC2CCCC12 | c1cc2c(s1)NCC2 | 155.222 | 42.6355 | 1.2495 | 3 | 2 | 19 | 32.26 |
CS(=O)(=O)C1=NCCCN1 | CS(=O)(=O)C1=NCCCN1 | true | CC(C)(C)C1CCCCC1 | C1=NCCCN1 | 162.214 | 39.7655 | -0.6197 | 4 | 1 | 20 | 58.53 |
CN1C(C=C)C1S(O)(=O)=O | C=CC1C(S(=O)(=O)O)N1C | false | CCC1C(C)C1C(C)(C)C | C1CN1 | 163.198 | 37.0846 | -0.2997 | 3 | 1 | 19 | 57.38 |
CC1=C(C#N)C(Cl)=C(O)N1 | Cc1[nH]c(O)c(Cl)c1C#N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 156.572 | 36.9195 | 1.5538 | 2 | 2 | 15 | 59.81 |
CC1C2C=CS(=O)(=O)C12O | CC1C2C=CS(=O)(=O)C12O | true | CC1C2CCC(C)(C)C12C | O=S1(=O)C=CC2CC21 | 160.194 | 35.6636 | -0.117 | 3 | 1 | 18 | 54.37 |
CC1=CS(=O)(=O)NC(=O)C1 | CC1=CS(=O)(=O)NC(=O)C1 | true | CC1CC(C)CC(C)(C)C1 | O=C1CC=CS(=O)(=O)N1 | 161.182 | 35.4365 | -0.2601 | 3 | 1 | 17 | 63.24 |
S=C1NC=CCC2(CC2)N1 | S=C1NC=CCC2(CC2)N1 | true | CC1CCCCC2(CC2)C1 | S=C1NC=CCC2(CC2)N1 | 154.238 | 44.5914 | 0.9005 | 1 | 2 | 20 | 24.06 |
CC(O)C(=O)CS(C)(=O)=O | CC(O)C(=O)CS(C)(=O)=O | true | CC(C)C(C)CC(C)(C)C | 166.198 | 36.3986 | -1.0191 | 4 | 1 | 20 | 71.44 |
|
CC=C1CC(=O)S(=O)(=O)N1 | CC=C1CC(=O)S(=O)(=O)N1 | true | CCC1CC(C)C(C)(C)C1 | C=C1CC(=O)S(=O)(=O)N1 | 161.182 | 35.4365 | -0.2601 | 3 | 1 | 17 | 63.24 |
OC1=C2C(OC2=CS1)C=C | C=CC1Oc2csc(O)c21 | false | CCC1CC2CCC(C)C12 | c1scc2c1CO2 | 154.19 | 39.5498 | 2.0732 | 3 | 1 | 16 | 29.46 |
NS(=O)(=O)C=CC(=O)C=C | C=CC(=O)C=CS(N)(=O)=O | false | CCC(C)CCC(C)(C)C | 161.182 | 37.4512 | -0.4563 | 3 | 1 | 17 | 77.23 |
|
N=CN1CS(=O)(=O)CC1=N | N=CN1CS(=O)(=O)CC1=N | true | CCC1CC(C)(C)CC1C | N=C1CS(=O)(=O)CN1 | 161.186 | 37.0032 | -0.74136 | 4 | 2 | 17 | 85.08 |
CC1=CC(=N)N=NC=C1Cl | Cc1cc(=N)nncc1Cl | false | CC1CCCC(C)C(C)C1 | N=c1ccccnn1 | 155.588 | 37.6337 | 0.91789 | 3 | 1 | 16 | 49.63 |
CC1=C(CC2CC2)SC=N1 | Cc1ncsc1CC1CC1 | false | CC1CCCC1CC1CC1 | c1ncc(CC2CC2)s1 | 153.25 | 43.279 | 2.40402 | 2 | 0 | 21 | 12.89 |
ClC1=CNC(=C1)C1CCO1 | Clc1c[nH]c(C2CCO2)c1 | false | CC1CCC(C2CCC2)C1 | c1c[nH]c(C2CCO2)c1 | 157.6 | 39.1127 | 2.1295 | 1 | 1 | 18 | 25.02 |
CC1=C(N2CC2)C(N)=NS1 | Cc1snc(N)c1N1CC1 | false | CC1CCC(C)C1C1CC1 | c1nscc1N1CC1 | 155.226 | 43.4764 | 0.85372 | 4 | 1 | 19 | 41.92 |
NCC1CC(=O)NC(=S)N1 | NCC1CC(=O)NC(=S)N1 | true | CCC1CC(C)CC(C)C1 | O=C1CCNC(=S)N1 | 159.214 | 41.3358 | -1.2919 | 3 | 3 | 19 | 67.15 |
CC(O)(C1CN1)S(C)(=O)=O | CC(O)(C1CN1)S(C)(=O)=O | true | CC(C)(C)C(C)(C)C1CC1 | C1CN1 | 165.214 | 37.2583 | -1.2887 | 4 | 2 | 21 | 76.31 |
CC1=CSC2=C1N=CNN2 | Cc1csc2c1N=CNN2 | false | CC1CCC2CCCCC12 | C1=Nc2ccsc2NN1 | 153.21 | 43.9664 | 1.64642 | 4 | 2 | 17 | 36.42 |
COC1=CC2=NSC=C2C1 | COC1=Cc2nscc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2nscc2C1 | 153.206 | 40.804 | 1.6865 | 3 | 0 | 17 | 22.12 |
CCN1C(C)(C)CS1(=O)=O | CCN1C(C)(C)CS1(=O)=O | true | CCC1C(C)(C)CC1(C)C | O=S1(=O)CCN1 | 163.242 | 40.2458 | 0.4303 | 2 | 0 | 23 | 37.38 |
CNCC1=C(O)C(Cl)=CS1 | CNCc1scc(Cl)c1O | false | CCCC1CCC(C)C1C | c1ccsc1 | 177.656 | 43.7575 | 1.8265 | 3 | 2 | 18 | 32.26 |
CN(C(N)=S)C1=NCC=C1 | CN(C(N)=S)C1=NCC=C1 | true | CC(C)C(C)C1CCCC1 | C1=CCN=C1 | 155.226 | 45.9904 | 0.1301 | 2 | 1 | 19 | 41.62 |
ON=C1N=CC2=NSC=C12 | ON=C1N=Cc2nscc21 | false | CCC1CCC2CCCC12 | N=C1N=Cc2nscc21 | 153.166 | 38.0315 | 0.7114 | 4 | 1 | 13 | 57.84 |
CON1C2CC2CS1(=O)=O | CON1C2CC2CS1(=O)=O | true | CCC1C2CC2CC1(C)C | O=S1(=O)CC2CC2N1 | 163.198 | 34.5298 | -0.4183 | 3 | 0 | 19 | 46.61 |
CNC(=S)N(N)C(C)C#C | C#CC(C)N(N)C(=S)NC | false | CCC(C)C(C)C(C)CC | 157.242 | 45.9791 | -0.3119 | 2 | 2 | 21 | 41.29 |
|
CC(C#N)C1CS(=O)(=O)C1 | CC(C#N)C1CS(=O)(=O)C1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCC1 | 159.21 | 36.9208 | 0.19068 | 3 | 0 | 19 | 57.93 |
CNS(=O)(=O)C(=C)C(N)=O | C=C(C(N)=O)S(=O)(=O)NC | false | CCC(C)(C)C(C)C(C)C | 164.186 | 36.3139 | -1.4654 | 3 | 2 | 18 | 89.26 |
|
CN1CCOS(=O)(=O)C1=N | CN1CCOS(=O)(=O)C1=N | true | CC1CCCC(C)(C)C1C | N=C1NCCOS1(=O)=O | 164.186 | 35.2285 | -0.78703 | 4 | 1 | 18 | 70.46 |
ClC1=CN=CC2=NSC=C12 | Clc1cncc2nscc12 | false | CC1CCCC2CCCC12 | c1cc2csnc2cn1 | 170.624 | 42.425 | 2.3447 | 3 | 0 | 13 | 25.78 |
O=S1(=O)C2CC3C2C=CC13 | O=S1(=O)C2C=CC3C2CC31 | false | CC1(C)C2CCC3C2CC31 | O=S1(=O)C2C=CC3C2CC31 | 156.206 | 37.2328 | 0.3579 | 2 | 0 | 18 | 34.14 |
COCC1=C(C)NC(=N)S1 | COCc1sc(=N)[nH]c1C | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 158.226 | 39.9744 | 1.01049 | 3 | 2 | 20 | 48.87 |
CS(=O)(=O)NC1C(N)C1O | CS(=O)(=O)NC1C(N)C1O | true | CC1C(C)C1CC(C)(C)C | C1CC1 | 166.202 | 35.7497 | -2.394 | 4 | 3 | 20 | 92.42 |
OCC1CCC2=C1N=CS2 | OCC1CCc2scnc21 | false | CCC1CCC2CCCC12 | c1nc2c(s1)CCC2 | 155.222 | 40.2618 | 1.1652 | 3 | 1 | 19 | 33.12 |
N=C1SNC2=C1C(=O)NC2 | N=c1s[nH]c2c1C(=O)NC2 | false | CC1CCC2CCC(C)C12 | N=c1s[nH]c2c1C(=O)NC2 | 155.182 | 35.6946 | -0.20093 | 3 | 3 | 15 | 68.74 |
O=S1(=O)OCC2=C1OCC2 | O=S1(=O)OCC2=C1OCC2 | true | CC1(C)CCC2CCCC21 | O=S1(=O)OCC2=C1OCC2 | 162.166 | 32.4668 | -0.0217 | 4 | 0 | 16 | 52.6 |
CC(=O)C1=CSN=C1C#C | C#Cc1nscc1C(C)=O | false | CCC1CCCC1C(C)C | c1cnsc1 | 151.19 | 40.0535 | 1.327 | 3 | 0 | 15 | 29.96 |
CC(=C)OS(=O)(=O)C=NN | C=C(C)OS(=O)(=O)C=NN | false | CCCC(C)(C)CC(C)C | 164.186 | 37.4982 | -0.2316 | 5 | 1 | 18 | 81.75 |
|
C=CS(=O)(=O)OC=CC#N | C=CS(=O)(=O)OC=CC#N | true | CCCCCC(C)(C)CC | 159.166 | 34.9548 | 0.51358 | 4 | 0 | 15 | 67.16 |
|
COC1=CCCCS1(=O)=O | COC1=CCCCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)C=CCCC1 | 162.21 | 38.1128 | 0.6828 | 3 | 0 | 20 | 43.37 |
C=CC1OCC2=NSN=C12 | C=CC1OCc2nsnc21 | false | CCC1CCC2CCCC12 | C1OCc2nsnc21 | 154.194 | 37.636 | 1.2954 | 4 | 0 | 16 | 35.01 |
NC(=S)N1CCC=CC1=C | C=C1C=CCCN1C(N)=S | false | CC(C)C1CCCCC1C | C=C1C=CCCN1 | 154.238 | 46.3884 | 1.0056 | 1 | 1 | 20 | 29.26 |
CC1=C(O)C=C(S1)C1CN1 | Cc1sc(C2CN2)cc1O | false | CC1CC(C2CC2)CC1C | c1csc(C2CN2)c1 | 155.222 | 41.4645 | 1.40642 | 3 | 2 | 19 | 42.17 |
CC(O)CNC1=NSC=N1 | CC(O)CNc1ncsn1 | false | CC(C)CCC1CCCC1 | c1ncsn1 | 159.214 | 40.0795 | 0.3308 | 5 | 2 | 19 | 58.04 |
N=CN1CCC2=CSC=C12 | N=CN1CCc2cscc21 | false | CCC1CCC2CCCC12 | c1scc2c1CCN2 | 152.222 | 44.1527 | 1.71767 | 2 | 1 | 18 | 27.09 |
C=CC1=CC2=C(SN=C2)S1 | C=Cc1cc2cnsc2s1 | false | CCC1CC2CCCC2C1 | c1cc2cnsc2s1 | 167.258 | 47.588 | 3.0008 | 3 | 0 | 15 | 12.89 |
NC1=C(Cl)C=NC=C1CO | Nc1c(Cl)cncc1CO | false | CCC1CCCC(C)C1C | c1ccncc1 | 158.588 | 39.5822 | 0.8095 | 3 | 2 | 17 | 59.14 |
N=C1SC=C2N=CC=CN12 | N=c1scc2ncccn12 | false | CC1CCC2CCCCC12 | N=c1scc2ncccn12 | 151.194 | 38.9237 | 0.87527 | 4 | 1 | 15 | 41.15 |
CCN(C)S(=O)(=O)C(C)N | CCN(C)S(=O)(=O)C(C)N | true | CCC(C)C(C)(C)C(C)C | 166.246 | 40.8732 | -0.4274 | 3 | 1 | 24 | 63.4 |
|
CNC(=S)N1CC(CO)C1 | CNC(=S)N1CC(CO)C1 | true | CCC1CC(C(C)CC)C1 | C1CNC1 | 160.242 | 43.8065 | -0.5852 | 2 | 2 | 22 | 35.5 |
NN=CC1=CN=CC(Cl)=C1 | NN=Cc1cncc(Cl)c1 | false | CCCC1CCCC(C)C1 | c1ccncc1 | 155.588 | 41.0284 | 1.0276 | 3 | 1 | 16 | 51.27 |
O=S1(=O)C=CC2=CNC=C12 | O=S1(=O)C=Cc2c[nH]cc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=Cc2c[nH]cc21 | 155.178 | 37.0125 | 0.7727 | 2 | 1 | 15 | 49.93 |
NC1=CNC2=C1SC=C2O | Nc1c[nH]c2c(O)csc12 | false | CC1CCC2C(C)CCC12 | c1cc2sccc2[nH]1 | 154.194 | 42.2529 | 1.5172 | 3 | 3 | 16 | 62.04 |
NC1=CC=C(S1)C=CC=O | Nc1ccc(C=CC=O)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 153.206 | 43.8294 | 1.5424 | 3 | 1 | 17 | 43.09 |
CN1C=CC=C1S(O)(=O)=O | Cn1cccc1S(=O)(=O)O | false | CC1CCCC1C(C)(C)C | c1cc[nH]c1 | 161.182 | 35.2276 | 0.2718 | 3 | 1 | 17 | 59.3 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.