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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1CCC(C1)=CCC1=CSC=C1 | CN1CCC(=CCc2ccsc2)C1 | false | CC1CCC(CCC2CCCC2)C1 | C(Cc1ccsc1)=C1CCNC1 | 193.315 | 58.22 | 2.5525 | 2 | 0 | 28 | 3.24 |
OCC1=C2C=CNN2C(S1)=NN=C | C=NN=c1sc(CO)c2cc[nH]n12 | false | CCCC1CC(CC)C2CCCC12 | N=c1scc2cc[nH]n12 | 196.235 | 50.6595 | 0.3375 | 5 | 2 | 21 | 65.15 |
C=C1OC=C2OCS(=O)(=O)C(=C)C12 | C=C1OC=C2OCS(=O)(=O)C(=C)C12 | true | CC1CCC2CCC(C)(C)C(C)C12 | C=C1OC=C2OCS(=O)(=O)C(=C)C12 | 200.215 | 45.8098 | 0.9041 | 4 | 0 | 21 | 52.6 |
CC1CC2=C(Cl)C(CN=CN1)=CS2 | CC1Cc2scc(c2Cl)CN=CN1 | false | CC1CCCCC2CCC(C1)C2C | C1=NCc2csc(c2)CCN1 | 214.721 | 57.8267 | 2.464 | 3 | 1 | 24 | 24.39 |
C=CC1C=CC2OC12C1=CSC=C1 | C=CC1C=CC2OC12c1ccsc1 | false | CCC1CCC2CC12C1CCCC1 | C1=CC2OC2(c2ccsc2)C1 | 190.267 | 53.697 | 2.7142 | 2 | 0 | 23 | 12.53 |
O=CC1CCC2=CNS(=O)(=O)NC12 | O=CC1CCC2=CNS(=O)(=O)NC21 | false | CCC1CCC2CCC(C)(C)CC12 | O=S1(=O)NC=C2CCCC2N1 | 202.235 | 45.8502 | -0.7146 | 3 | 2 | 23 | 75.27 |
CC#CC12CN(C1)C1=C2NSC1=O | CC#CC12CN(C1)c1c2[nH]sc1=O | false | CCCC12CC(C1)C1C(C)CCC12 | O=c1s[nH]c2c1N1CC2C1 | 192.243 | 52.2807 | 0.5311 | 3 | 1 | 21 | 36.1 |
CCC12OCCC1C2(O)S(N)(=O)=O | CCC12OCCC1C2(O)S(N)(=O)=O | true | CCC12CCCC1C2(C)C(C)(C)C | C1CC2CC2O1 | 207.251 | 45.138 | -0.8376 | 4 | 2 | 26 | 89.62 |
CC1C(O)C(=C)C(=C)S(=O)(=O)N1O | C=C1C(=C)S(=O)(=O)N(O)C(C)C1O | false | CC1C(C)C(C)C(C)(C)C(C)C1C | C=C1CCNS(=O)(=O)C1=C | 205.235 | 46.2941 | -0.1597 | 4 | 2 | 24 | 77.84 |
CNC(C)C(C#C)S(=O)(=O)C(C)=O | C#CC(C(C)NC)S(=O)(=O)C(C)=O | false | CCC(C)C(CC)C(C)(C)C(C)C | 203.263 | 50.7435 | -0.4426 | 4 | 1 | 26 | 63.24 |
|
CCC(O)C1N(C)C(=S)NC1=NC | CCC(O)C1C(=NC)NC(=S)N1C | false | CCC(C)C1C(CC)CC(C)C1C | N=C1CNC(=S)N1 | 201.295 | 56.9415 | -0.0259 | 3 | 2 | 28 | 47.86 |
S=C1NC2=COC=CCN=C(N1)N2 | S=C1NC2=COC=CCN=C(N1)N2 | true | CC1CC2CCCCCCC(C1)C2 | S=C1NC2=COC=CCN=C(N1)N2 | 196.235 | 52.6151 | -0.2475 | 4 | 3 | 21 | 57.68 |
CCN1C=NC2=C(OC1=O)SC=C2 | CCN1C=Nc2ccsc2OC1=O | false | CCC1CCC2CCCC2CC1C | O=C1NC=Nc2ccsc2O1 | 196.231 | 50.875 | 2.2422 | 4 | 0 | 21 | 41.9 |
CC1N=C(C#N)N(C)S(=O)(=O)C1=C | C=C1C(C)N=C(C#N)N(C)S1(=O)=O | false | CCC1CC(C)C(C)C(C)(C)C1C | C=C1CN=CNS1(=O)=O | 199.235 | 48.3328 | 0.08588 | 4 | 0 | 22 | 73.53 |
CC1C=CS(=O)(=O)C2(C)COC1C2 | CC1C=CS(=O)(=O)C2(C)COC1C2 | true | CC1CCC(C)(C)C2(C)CCC1C2 | O=S1(=O)C=CCC2CC1CO2 | 202.275 | 49.9858 | 1.1122 | 3 | 0 | 27 | 43.37 |
CC(C)C=CC1(C)OS(=O)(=O)C=C1 | CC(C)C=CC1(C)C=CS(=O)(=O)O1 | false | CC(C)CCC1(C)CCC(C)(C)C1 | O=S1(=O)C=CCO1 | 202.275 | 51.5278 | 1.831 | 3 | 0 | 27 | 43.37 |
CNN1CC(=NS(C)(=O)=O)N=C1C | CNN1CC(=NS(C)(=O)=O)N=C1C | true | CCC1CC(CC(C)(C)C)CC1C | N=C1CNC=N1 | 204.255 | 51.1535 | -0.7871 | 4 | 1 | 25 | 74.13 |
CC1(CC1S(N)(=O)=O)S(=O)(=O)C=C | C=CS(=O)(=O)C1(C)CC1S(N)(=O)=O | false | CCC(C)(C)C1(C)CC1C(C)(C)C | C1CC1 | 225.291 | 49.034 | -0.6358 | 4 | 1 | 24 | 94.3 |
CN1C=CC2CC2N(C(N)=S)C1=N | CN1C=CC2CC2N(C(N)=S)C1=N | true | CC(C)C1C(C)C(C)CCC2CC21 | N=C1NC=CC2CC2N1 | 196.279 | 55.1491 | 0.31437 | 2 | 2 | 25 | 56.35 |
NC1=C(CCC2(N)CCC2)SN=C1 | Nc1cnsc1CCC1(N)CCC1 | false | CC1CCCC1CCC1(C)CCC1 | c1cc(CCC2CCC2)sn1 | 197.307 | 55.6168 | 1.5393 | 4 | 2 | 28 | 64.93 |
CC1C2(CN2C=O)CN(C)S1(=O)=O | CC1C2(CN2C=O)CN(C)S1(=O)=O | true | CCC1CC12CC(C)C(C)(C)C2C | O=S1(=O)CC2(CN2)CN1 | 204.251 | 46.5128 | -1.1391 | 3 | 0 | 25 | 57.46 |
S=C1NN=C2CC=CC2N1CC#C | C#CCN1C(=S)NN=C2CC=CC21 | false | CCCC1C(C)CCC2CCCC21 | S=C1NN=C2CC=CC2N1 | 191.259 | 56.2527 | 0.4942 | 2 | 1 | 22 | 27.63 |
CN1C(=S)NN2CC2C1=CCCN | CN1C(=S)NN2CC2C1=CCCN | true | CCCCC1C(C)C(C)CC2CC21 | C=C1NC(=S)NN2CC12 | 198.295 | 55.7451 | -0.3618 | 3 | 2 | 27 | 44.3 |
CCC1C(C)C1CN=C1NC=CS1 | CCC1C(C)C1CN=c1[nH]ccs1 | false | CCC1C(C)C1CCC1CCCC1 | c1csc(=NCC2CC2)[nH]1 | 196.319 | 55.5347 | 2.269 | 2 | 1 | 29 | 28.15 |
NC1=NC2CC(C(O)C1=O)S2(=O)=O | NC1=NC2CC(C(O)C1=O)S2(=O)=O | true | CC1CC2CC(C(C)C1C)C2(C)C | O=C1C=NC2CC(C1)S2(=O)=O | 204.207 | 43.749 | -2.1996 | 6 | 2 | 21 | 109.82 |
CC1NN=C(C#N)N2CC2S1(=O)=O | CC1NN=C(C#N)N2CC2S1(=O)=O | true | CCC1CCC(C)C(C)(C)C2CC12 | O=S1(=O)CNN=CN2CC21 | 200.223 | 45.0595 | -1.17082 | 6 | 1 | 21 | 85.33 |
CC1=C(O)SN(C1=N)C1=NC=CN1 | Cc1c(O)sn(-c2ncc[nH]2)c1=N | false | CC1CC(C2CCCC2)C(C)C1C | N=c1ccsn1-c1ncc[nH]1 | 196.235 | 48.0482 | 0.75539 | 5 | 3 | 21 | 77.69 |
CN1C=C2OCCC2=NOS1(=O)=O | CN1C=C2OCCC2=NOS1(=O)=O | true | CC1CC2CCCC2CCC1(C)C | O=S1(=O)NC=C2OCCC2=NO1 | 204.207 | 43.8548 | -0.1891 | 5 | 0 | 21 | 68.2 |
C=CS(=O)(=O)C1COC(O1)C1CC1 | C=CS(=O)(=O)C1COC(C2CC2)O1 | false | CCC(C)(C)C1CCC(C2CC2)C1 | C1COC(C2CC2)O1 | 204.247 | 46.4538 | 0.6537 | 4 | 0 | 25 | 52.6 |
CCC1OCC2=C1N=C(S2)C#CC | CC#Cc1nc2c(s1)COC2CC | false | CCCC1CC2CCC(CC)C2C1 | c1nc2c(s1)COC2 | 193.271 | 52.487 | 2.4958 | 3 | 0 | 24 | 22.12 |
CCCC1=NC(=NO1)C1=NC=NS1 | CCCc1nc(-c2ncns2)no1 | false | CCCC1CCC(C2CCCC2)C1 | c1nsc(-c2ncon2)n1 | 196.235 | 47.196 | 1.5406 | 6 | 0 | 21 | 64.7 |
CC(=O)N1C=NC2=C1C(CN)=CS2 | CC(=O)n1cnc2scc(CN)c21 | false | CCC1CCC2CCC(C(C)C)C12 | c1nc2sccc2[nH]1 | 195.247 | 51.8019 | 1.2166 | 5 | 1 | 22 | 60.91 |
COC1(C)CC2NC3C1C2S3(=O)=O | COC1(C)CC2NC3C1C2S3(=O)=O | true | CCC1(C)CC2CC3C1C2C3(C)C | O=S1(=O)C2NC3CCC2C31 | 203.263 | 46.9405 | -0.4937 | 4 | 1 | 26 | 55.4 |
CCNCC#CC(O)C1=CC=NS1 | CCNCC#CC(O)c1ccns1 | false | CCCCCCC(C)C1CCCC1 | c1cnsc1 | 196.275 | 53.3935 | 0.7894 | 4 | 2 | 25 | 45.15 |
NC1=NC=C2SN=C(CC3CC3)N12 | Nc1ncc2snc(CC3CC3)n12 | false | CC1CCC2CCC(CC3CC3)C12 | c1ncn2c(CC3CC3)nsc12 | 194.263 | 51.7044 | 1.3255 | 5 | 1 | 23 | 56.21 |
CNN1C(=C)C2C3CC3CN2C1=S | C=C1C2C3CC3CN2C(=S)N1NC | false | CCC1C(C)C2CC3CC3C2C1C | C=C1NC(=S)N2CC3CC3C12 | 195.291 | 54.7277 | 0.5553 | 2 | 1 | 26 | 18.51 |
COC1C2NC(NC12)=CS(N)(=O)=O | COC1C2NC(=CS(N)(=O)=O)NC21 | false | CCC1C2CC(CC(C)(C)C)CC12 | C=C1NC2CC2N1 | 205.239 | 45.8346 | -1.9676 | 5 | 3 | 24 | 93.45 |
CC(O)C12NC(=S)NC1C(C)C2N | CC1C(N)C2(C(C)O)NC(=S)NC12 | false | CC1CC2C(C)C(C)C2(C(C)C)C1 | S=C1NC2CCC2N1 | 201.295 | 54.2086 | -1.0707 | 3 | 4 | 28 | 70.31 |
NC1=C2SC(CC#C)=NN2C(=N)S1 | C#CCc1nn2c(=N)sc(N)c2s1 | false | CCCC1CC2C(C)CC(C)C2C1 | N=c1scc2scnn12 | 210.287 | 53.7501 | 0.69467 | 6 | 2 | 19 | 67.17 |
CC12CCC1C1(CC1O2)S(C)(=O)=O | CC12CCC1C1(S(C)(=O)=O)CC1O2 | false | CC12CCC1C1(C(C)(C)C)CC1C2 | C1CC2C1OC1CC12 | 202.275 | 48.1938 | 0.741 | 3 | 0 | 27 | 43.37 |
CN1OC2CC(NC1=S)C1CNC21 | CN1OC2CC(NC1=S)C1CNC21 | true | CC1CC2CC(CC1C)C1CCC21 | S=C1NOC2CC(N1)C1CNC21 | 199.279 | 52.0554 | -0.5332 | 3 | 2 | 26 | 36.53 |
CCC1OC2C(C=CS2(=O)=O)=C1C | CCC1OC2C(=C1C)C=CS2(=O)=O | false | CCC1CC2C(CCC2(C)C)C1C | O=S1(=O)C=CC2=CCOC21 | 200.259 | 49.7118 | 1.3799 | 3 | 0 | 25 | 43.37 |
CCC(CNC)N=C1NC(=O)NS1 | CCC(CNC)N=c1[nH]c(=O)[nH]s1 | false | CCCC(CC)CC1CCC(C)C1 | N=c1[nH]c(=O)[nH]s1 | 202.283 | 52.8591 | -0.3368 | 4 | 3 | 27 | 73.04 |
COC(=CC)C(O)S(=O)(=O)N(C)N | CC=C(OC)C(O)S(=O)(=O)N(C)N | false | CCC(CC)C(C)C(C)(C)C(C)C | 210.255 | 47.643 | -1.0097 | 5 | 2 | 27 | 92.86 |
|
CN(CCC1=CSC(N)=C1)C(C)=N | CC(=N)N(C)CCc1csc(N)c1 | false | CC1CCC(CCC(C)C(C)C)C1 | c1ccsc1 | 197.307 | 58.4661 | 1.80177 | 3 | 2 | 28 | 53.11 |
N=CN1CCC(C1)N1C=CSC1=N | N=CN1CCC(n2ccsc2=N)C1 | false | CCC1CCC(C2CCCC2C)C1 | N=c1sccn1C1CCNC1 | 196.279 | 52.1744 | 0.88294 | 4 | 2 | 25 | 55.87 |
CN(N)S(=O)(=O)CC12CC1C=NO2 | CN(N)S(=O)(=O)CC12CC1C=NO2 | true | CC(C)C(C)(C)CC12CCCC1C2 | C1=NOC2CC12 | 205.239 | 46.1522 | -1.1036 | 5 | 1 | 24 | 84.99 |
NC(=S)NC(=N)C(CCC#C)C=C | C#CCCC(C=C)C(=N)NC(N)=S | false | CCCCC(CC)C(C)CC(C)C | 195.291 | 59.4018 | 1.01247 | 2 | 3 | 26 | 61.9 |
|
C=CC1=NSC(CC=NOC=O)=C1 | C=Cc1cc(CC=NOC=O)sn1 | false | CCCCCCC1CCC(CC)C1 | c1cnsc1 | 196.231 | 51.55 | 1.4874 | 5 | 0 | 21 | 51.55 |
CC1CC1C1CS(=O)(=O)C(C)N1C | CC1CC1C1CS(=O)(=O)C(C)N1C | true | CC1CC1C1CC(C)(C)C(C)C1C | O=S1(=O)CNC(C2CC2)C1 | 203.307 | 52.0708 | 0.7172 | 3 | 0 | 30 | 37.38 |
O=CC1=CC(CS1(=O)=O)=CCC#C | C#CCC=C1C=C(C=O)S(=O)(=O)C1 | false | CCCCC1CC(CC)C(C)(C)C1 | C=C1C=CS(=O)(=O)C1 | 196.227 | 49.4668 | 0.4473 | 3 | 0 | 21 | 51.21 |
CC1(CO)NCCC=C1NC(N)=S | CC1(CO)NCCC=C1NC(N)=S | true | CCC1(C)CCCCC1CC(C)C | C1=CCNCC1 | 201.295 | 56.1146 | -0.5522 | 3 | 4 | 28 | 70.31 |
CC1(N)C(=C)C=CS(=O)(=O)NC1=N | C=C1C=CS(=O)(=O)NC(=N)C1(C)N | false | CC1CCC(C)(C)CC(C)C1(C)C | C=C1C=CS(=O)(=O)NC(=N)C1 | 201.251 | 50.6546 | -0.31603 | 4 | 3 | 24 | 96.04 |
CC#CC=CC(C)N1C=NSC1=N | CC#CC=CC(C)n1cnsc1=N | false | CCCCCC(C)C1CCCC1C | N=c1[nH]cns1 | 193.275 | 53.2597 | 1.56457 | 4 | 1 | 24 | 41.67 |
CC#CCC(CC1=CSC=C1)C=C | C=CC(CC#CC)Cc1ccsc1 | false | CCCCC(CC)CC1CCCC1 | c1ccsc1 | 190.311 | 59.777 | 3.5062 | 1 | 0 | 27 | 0 |
CCS(=O)(=O)C1=NN=C(C1)C#CC | CC#CC1=NN=C(S(=O)(=O)CC)C1 | false | CCCC1CCC(C(C)(C)CC)C1 | C1=NN=CC1 | 198.247 | 52.3978 | 0.6026 | 4 | 0 | 23 | 58.86 |
ON1C2C=CC(N(N=C)C1=S)C2=O | C=NN1C(=S)N(O)C2C=CC1C2=O | false | CCC1C(C)C(C)C2CCC1C2C | O=C1C2C=CC1NC(=S)N2 | 197.219 | 49.3345 | -0.2302 | 4 | 1 | 20 | 56.14 |
C=CC(=C)C1OC2=C(C=CS2)C=C1 | C=CC(=C)C1C=Cc2ccsc2O1 | false | CCC(C)C1CCC2CCCC2C1 | C1=Cc2ccsc2OC1 | 190.267 | 57.106 | 3.2645 | 2 | 0 | 23 | 9.23 |
OC12CC(OCC(C=O)=C1)S2(=O)=O | O=CC1=CC2(O)CC(OC1)S2(=O)=O | false | CCC1CCC2CC(C)(C1)C2(C)C | O=S1(=O)C2C=CCOC1C2 | 204.203 | 42.3736 | -1.0249 | 5 | 1 | 21 | 80.67 |
CC1OCC11CCN(N1)C(=S)NO | CC1OCC12CCN(C(=S)NO)N2 | false | CCC(C)C1CCC2(CCC2C)C1 | C1CC2(COC2)NN1 | 203.267 | 50.1239 | -0.3821 | 4 | 3 | 26 | 56.76 |
N=CN1C2CC(CCOC2)S1(=O)=O | N=CN1C2COCCC(C2)S1(=O)=O | false | CCC1C2CCCCC(C2)C1(C)C | O=S1(=O)NC2COCCC1C2 | 204.251 | 47.1715 | -0.21353 | 4 | 1 | 25 | 70.46 |
CNC1COC1(C)CS(=O)(=O)C=O | CNC1COC1(C)CS(=O)(=O)C=O | true | CCC1CCC1(C)CC(C)(C)CC | C1COC1 | 207.251 | 47.742 | -1.0317 | 5 | 1 | 26 | 72.47 |
OCC1CC(NC(=S)NO)C2OC12 | OCC1CC(NC(=S)NO)C2OC12 | true | CCC(C)CC1CC(CC)C2CC12 | C1CC2OC2C1 | 204.251 | 48.2977 | -1.0121 | 4 | 4 | 25 | 77.05 |
OCC1C2=NC=CN2C(=S)NC1=N | N=C1NC(=S)n2ccnc2C1CO | false | CCC1C(C)CC(C)C2CCCC12 | N=C1Cc2nccn2C(=S)N1 | 196.235 | 50.9122 | -0.32753 | 5 | 3 | 21 | 73.93 |
CC1=C(C=C(S1)C=C)C1=CON=N1 | C=Cc1cc(-c2conn2)c(C)s1 | false | CCC1CC(C)C(C2CCCC2)C1 | c1cc(-c2conn2)cs1 | 192.243 | 52.439 | 2.74952 | 4 | 0 | 21 | 38.92 |
CC1CC(O)C2C(OS2(=O)=O)C1C | CC1CC(O)C2C(OS2(=O)=O)C1C | true | CC1CC(C)C2C(CC2(C)C)C1C | O=S1(=O)OC2CCCCC21 | 206.263 | 46.5326 | 0.1204 | 4 | 1 | 27 | 63.6 |
COC1(CN)C=CC2=NSC(C)=C12 | COC1(CN)C=Cc2nsc(C)c21 | false | CCC1(CC)CCC2CCC(C)C21 | C1=Cc2nscc2C1 | 196.275 | 53.6264 | 1.27872 | 4 | 1 | 25 | 48.14 |
O=S1(=O)NC2CCNCCC#CC12 | O=S1(=O)NC2CCNCCC#CC21 | false | CC1(C)CC2CCCCCCCC21 | O=S1(=O)NC2CCNCCC#CC21 | 200.263 | 49.5112 | -0.9566 | 3 | 2 | 25 | 58.2 |
CCOC1=C(CC2CC2)N=C(C)S1 | CCOc1sc(C)nc1CC1CC1 | false | CCCC1CC(C)CC1CC1CC1 | c1nc(CC2CC2)cs1 | 197.303 | 54.448 | 2.80272 | 3 | 0 | 28 | 22.12 |
CC(=O)N1NCC(C2CO2)S1(=O)=O | CC(=O)N1NCC(C2CO2)S1(=O)=O | true | CC(C)C1CCC(C2CC2)C1(C)C | O=S1(=O)NNCC1C1CO1 | 206.223 | 42.9705 | -1.5497 | 5 | 1 | 23 | 79.01 |
CC(=N)NCC1=CC(C=C)=C(O)S1 | C=Cc1cc(CNC(C)=N)sc1O | false | CCC1CC(CCC(C)C)CC1C | c1ccsc1 | 196.275 | 56.3152 | 2.18347 | 3 | 3 | 25 | 56.11 |
CN1C=CS(=O)(=O)C2(CC12)OC=C | C=COC12CC1N(C)C=CS2(=O)=O | false | CCCC12CC1C(C)CCC2(C)C | O=S1(=O)C=CNC2CC21 | 201.247 | 48.2408 | 0.4465 | 4 | 0 | 24 | 46.61 |
CN=C1CCCS(=O)(=O)CN(C)N1 | CN=C1CCCS(=O)(=O)CN(C)N1 | true | CCC1CCCC(C)(C)CC(C)C1 | N=C1CCCS(=O)(=O)CNN1 | 205.283 | 52.1455 | -0.3828 | 4 | 1 | 28 | 61.77 |
NS(=O)(=O)C1=CC2(O)CC1C2C#N | N#CC1C2CC1(O)C=C2S(N)(=O)=O | false | CCC1C2CC1(C)CC2C(C)(C)C | C1=CC2CC1C2 | 200.219 | 43.35 | -0.93682 | 4 | 2 | 21 | 104.18 |
CN1CC2=C(SN=N2)C1(C=C)C#N | C=CC1(C#N)c2snnc2CN1C | false | CCC1(CC)C(C)CC2CCCC21 | C1NCc2snnc21 | 192.247 | 48.864 | 0.88838 | 5 | 0 | 21 | 52.81 |
CC1CC2(O1)C=COC1=C2N=CS1 | CC1CC2(C=COc3scnc32)O1 | false | CC1CC2(CCCC3CCCC32)C1 | C1=CC2(CCO2)c2ncsc2O1 | 195.243 | 48.724 | 2.0533 | 4 | 0 | 22 | 31.35 |
CNC1(C=CC2C(O)C12)S(O)(=O)=O | CNC1(S(=O)(=O)O)C=CC2C(O)C21 | false | CCC1(C(C)(C)C)CCC2C(C)C21 | C1=CC2CC2C1 | 205.235 | 45.4661 | -1.0334 | 4 | 3 | 24 | 86.63 |
CCN(C)CS(=O)(=O)NN=CNC | CCN(C)CS(=O)(=O)NN=CNC | true | CCCCCC(C)(C)CC(C)CC | 208.287 | 52.7782 | -1.0223 | 4 | 2 | 29 | 73.8 |
|
CC1=NC=C(S1)C1NC(=O)C2NC12 | Cc1ncc(C2NC(=O)C3NC32)s1 | false | CC1CCC(C2CC(C)C3CC32)C1 | O=C1NC(c2cncs2)C2NC12 | 195.247 | 48.4464 | -0.03718 | 4 | 2 | 22 | 63.93 |
O=CC1OC2CC1C1NC(=S)NC21 | O=CC1OC2CC1C1NC(=S)NC21 | true | CCC1CC2CC1C1CC(C)CC21 | S=C1NC2C3COC(C3)C2N1 | 198.247 | 49.2774 | -0.8125 | 3 | 2 | 23 | 50.36 |
CC1C(CNC(=S)N1CC=C)C=O | C=CCN1C(=S)NCC(C=O)C1C | false | CCCC1C(C)CCC(CC)C1C | S=C1NCCCN1 | 198.291 | 56.5197 | 0.5661 | 2 | 1 | 27 | 32.34 |
O=C1ON=C(S1)N1CCC=CCC1 | O=c1onc(N2CCC=CCC2)s1 | false | CC1CCC(C2CCCCCC2)C1 | O=c1onc(N2CCC=CCC2)s1 | 198.247 | 51.237 | 1.2527 | 5 | 0 | 23 | 46.34 |
CN(O)S(=O)(=O)CC1=CNC(=N)O1 | CN(O)S(=O)(=O)Cc1c[nH]c(=N)o1 | false | CC1CCC(CC(C)(C)C(C)C)C1 | N=c1[nH]cco1 | 207.211 | 41.0867 | -0.76203 | 5 | 3 | 22 | 110.39 |
CC(C=O)N=C(N)C1=CSC=C1N | CC(C=O)N=C(N)c1cscc1N | false | CCC(C)CC(C)C1CCCC1C | c1ccsc1 | 197.263 | 54.9818 | 0.623 | 4 | 2 | 24 | 81.47 |
CN1SC2=C(C3C(O)C3NC2)C1=N | Cn1sc2c(c1=N)C1C(O)C1NC2 | false | CC1CC2CCC3C(C)C3C2C1C | N=c1[nH]sc2c1C1CC1NC2 | 197.263 | 48.5202 | -0.50403 | 5 | 3 | 24 | 61.04 |
COC1OC2=CC(OCC#C1)=CS2 | COC1C#CCOc2csc(c2)O1 | false | CCC1CCCCC2CCC(C1)C2 | C1#CCOc2cc(cs2)OC1 | 196.227 | 49.015 | 1.4952 | 4 | 0 | 21 | 27.69 |
OS(=O)(=O)C1NN=CCCC11CN1 | O=S(=O)(O)C1NN=CCCC12CN2 | false | CC(C)(C)C1CCCCCC12CC2 | C1=NNCC2(CC1)CN2 | 205.239 | 46.932 | -1.0885 | 5 | 3 | 24 | 100.7 |
CN1C2CC3(O)C1S(=O)(=O)OC23C | CN1C2CC3(O)C1S(=O)(=O)OC23C | true | CC1C2CC3(C)C1C(C)(C)CC23C | O=S1(=O)OC2C3CC2C1N3 | 205.235 | 43.3156 | -1.12 | 5 | 1 | 24 | 66.84 |
CC1(CNS(=O)(=O)C1O)C1CC1O | CC1(C2CC2O)CNS(=O)(=O)C1O | false | CC1CC1C1(C)CCC(C)(C)C1C | O=S1(=O)CC(C2CC2)CN1 | 207.251 | 45.1501 | -1.3751 | 4 | 3 | 26 | 86.63 |
CC12CNS(=O)(=O)C1(C=C)C=NN2 | C=CC12C=NNC1(C)CNS2(=O)=O | false | CCC12CCCC1(C)CCC2(C)C | O=S1(=O)NCC2NN=CC21 | 201.251 | 49.8832 | -0.8081 | 4 | 2 | 24 | 70.56 |
CNN1C=NCCC2=C(C)SC=C12 | CNN1C=NCCc2c1csc2C | false | CCC1CCCCC2C(C)CCC12 | C1=NCCc2cscc2N1 | 195.291 | 57.6577 | 1.58172 | 4 | 1 | 26 | 27.63 |
CC1CC=CC2NC1C1=C2SN=N1 | CC1CC=CC2NC1c1nnsc12 | false | CC1CCCC2CC1C1CCCC21 | C1=CC2NC(CC1)c1nnsc12 | 193.275 | 51.4477 | 1.8195 | 4 | 1 | 24 | 37.81 |
O=S1(=O)CCC2CN3C(C#C)C2C13 | C#CC1C2C3CCS(=O)(=O)C2N1C3 | false | CCC1C2CC3CCC(C)(C)C2C31 | O=S1(=O)CCC2CN3CC2C31 | 197.259 | 48.4988 | -0.3056 | 3 | 0 | 24 | 37.38 |
N=C1NC(=S)N2OCCC22CC2O1 | N=C1NC(=S)N2OCCC23CC3O1 | false | CC1CC(C)C2CCCC23CC3C1 | N=C1NC(=S)N2OCCC23CC3O1 | 199.235 | 48.0894 | -0.02573 | 4 | 2 | 22 | 57.58 |
CNC(=S)N(N)CCC(=C)CC=C | C=CCC(=C)CCN(N)C(=S)NC | false | CCCC(C)CCC(C)C(C)CC | 199.323 | 61.1221 | 1.1888 | 2 | 2 | 30 | 41.29 |
|
CCOC=C(C)C(C)ONC(N)=S | CCOC=C(C)C(C)ONC(N)=S | true | CCCCC(C)C(C)CCC(C)C | 204.295 | 55.8511 | 1.08 | 3 | 2 | 29 | 56.51 |
|
C=C(C#N)C1C2CC1S(=O)(=O)C=C2 | C=C(C#N)C1C2C=CS(=O)(=O)C1C2 | false | CCC(C)C1C2CCC(C)(C)C1C2 | O=S1(=O)C=CC2CC1C2 | 195.243 | 48.1978 | 1.01298 | 3 | 0 | 22 | 57.93 |
CNN=C1CS(=O)(=O)C(C)C11CO1 | CNN=C1CS(=O)(=O)C(C)C12CO2 | false | CCCC1CC(C)(C)C(C)C12CC2 | N=C1CS(=O)(=O)CC12CO2 | 204.251 | 48.4265 | -0.8523 | 5 | 1 | 25 | 71.06 |
CC(O)(CCC#CS(N)(=O)=O)C#C | C#CC(C)(O)CCC#CS(N)(=O)=O | false | CCC(C)(C)CCCCC(C)(C)C | 201.247 | 49.574 | -0.5998 | 3 | 2 | 24 | 80.39 |
|
CC1C2CONC(=S)N2CC1=NN | CC1C(=NN)CN2C(=S)NOCC12 | false | CCC1CC2C(C)CCCC2C1C | N=C1CC2CONC(=S)N2C1 | 200.267 | 52.9661 | -0.5589 | 4 | 2 | 25 | 62.88 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.