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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
ClC1=CSC2=C1CC(=O)NCCC2 | O=C1Cc2c(Cl)csc2CCCN1 | false | CC1CCCCC2CCC(C)C2C1 | O=C1Cc2ccsc2CCCN1 | 215.705 | 54.3637 | 2.0064 | 2 | 1 | 23 | 29.1 |
CC1(CC2CCS2(=O)=O)COC1=O | CC1(CC2CCS2(=O)=O)COC1=O | true | CC1CCC1(C)CC1CCC1(C)C | O=C1OCC1CC1CCS1(=O)=O | 204.247 | 45.8748 | 0.1267 | 4 | 0 | 25 | 60.44 |
O=S1(=O)NCC2(CC2)N1CC1CC1 | O=S1(=O)NCC2(CC2)N1CC1CC1 | true | CC1(C)CCC2(CC2)C1CC1CC1 | O=S1(=O)NCC2(CC2)N1CC1CC1 | 202.279 | 48.3175 | 0.079 | 2 | 1 | 27 | 49.41 |
N=C1SNC2=C1CCC=C2C1CC1 | N=c1s[nH]c2c1CCC=C2C1CC1 | false | CC1CCC2C1CCCC2C1CC1 | N=c1s[nH]c2c1CCC=C2C1CC1 | 192.287 | 53.5464 | 2.29527 | 2 | 2 | 25 | 39.64 |
ON=C1N2CC2S(=O)(=O)CNC1=O | O=C1NCS(=O)(=O)C2CN2C1=NO | false | CCC1C(C)CCC(C)(C)C2CC12 | N=C1C(=O)NCS(=O)(=O)C2CN12 | 205.195 | 41.645 | -2.0821 | 5 | 2 | 20 | 98.84 |
CC1CNC2CC12COS(C)(=O)=O | CC1CNC2CC12COS(C)(=O)=O | true | CC1CCC2CC12CCC(C)(C)C | C1CC2CC2N1 | 205.279 | 48.8005 | -0.0394 | 4 | 1 | 28 | 55.4 |
CC1CC(CCC=C)COS1(=O)=O | C=CCCC1COS(=O)(=O)C(C)C1 | false | CCCCC1CCC(C)(C)C(C)C1 | O=S1(=O)CCCCO1 | 204.291 | 51.8718 | 1.7074 | 3 | 0 | 29 | 43.37 |
O=S1(=O)CCC2CC11OC(O2)C=C1 | O=S1(=O)CCC2CC13C=CC(O2)O3 | false | CC1(C)CCC2CC3CCC1(C2)C3 | O=S1(=O)CCC2CC13C=CC(O2)O3 | 202.231 | 44.6378 | 0.2026 | 4 | 0 | 23 | 52.6 |
CC1=CSC2=C1NCCC(=C)CC2 | C=C1CCNc2c(C)csc2CC1 | false | CC1CCCC2C(C)CCC2CC1 | C=C1CCNc2ccsc2CC1 | 193.315 | 59.6237 | 3.36092 | 2 | 1 | 28 | 12.03 |
CNCC1=CON2C(=O)SC(O)=C12 | CNCc1con2c(=O)sc(O)c12 | false | CCCC1CCC2C(C)CC(C)C12 | O=c1scc2ccon12 | 200.219 | 48.2385 | 0.379 | 6 | 2 | 21 | 66.88 |
O=C1SN=C2N1OC=CC2=CC#C | C#CC=C1C=COn2c1nsc2=O | false | CCCC1CCCC2C(C)CCC12 | C=C1C=COn2c1nsc2=O | 192.199 | 48.904 | 0.2773 | 5 | 0 | 17 | 44.12 |
COC1C(CN)OC2=C1C(=O)NS2 | COC1c2c(s[nH]c2=O)OC1CN | false | CCC1CC2CCC(C)C2C1CC | O=c1[nH]sc2c1CCO2 | 202.235 | 48.1601 | -0.1564 | 5 | 2 | 23 | 77.34 |
NC12C3OC(C3C3=C1N=NS3)C2=C | C=C1C2OC3C2c2snnc2C13N | false | CC1C2CC3C2C2CCCC2C13C | C=C1C2OC3C1c1nnsc1C23 | 193.231 | 46.3164 | 0.1265 | 5 | 1 | 20 | 61.03 |
COC=C(CO)C1=NC(C=O)=CS1 | COC=C(CO)c1nc(C=O)cs1 | false | CCCC(CC)C1CCC(CC)C1 | c1cscn1 | 199.231 | 49.5733 | 0.9352 | 5 | 1 | 22 | 59.42 |
CNN=C1SC(O)=C2C(CN12)OC | CNN=c1sc(O)c2n1CC2OC | false | CCCC1CC(C)C2C(CC)CC12 | N=c1scc2n1CC2 | 201.251 | 48.3465 | -0.0086 | 6 | 2 | 24 | 58.78 |
CC=CCC1=CC2=C(CC(=O)C2)S1 | CC=CCc1cc2c(s1)CC(=O)C2 | false | CCCCC1CC2CC(C)CC2C1 | O=C1Cc2ccsc2C1 | 192.283 | 55.252 | 2.5344 | 2 | 0 | 25 | 17.07 |
CCC(NC(=S)N(C)C=NO)C=C | C=CC(CC)NC(=S)N(C)C=NO | false | CCCC(C)C(C)CC(CC)CC | 201.295 | 58.0512 | 1.1748 | 3 | 2 | 28 | 47.86 |
|
NC1CC(C1)C1=CC=NNC(=S)N1 | NC1CC(C2=CC=NNC(=S)N2)C1 | false | CC1CCCCC(C2CC(C)C2)C1 | S=C1NN=CC=C(C2CCC2)N1 | 196.279 | 56.1438 | 0.0711 | 3 | 3 | 25 | 62.44 |
CC1=CNC(=S)NC(C)(CO)CO1 | CC1=CNC(=S)NC(C)(CO)CO1 | true | CCC1(C)CCC(C)CCC(C)C1 | S=C1NC=COCCN1 | 202.279 | 54.0692 | 0.093 | 3 | 3 | 27 | 53.52 |
C=CC1CCC2OC3=C(SN=C3)C12 | C=CC1CCC2Oc3cnsc3C12 | false | CCC1CCC2CC3CCCC3C12 | c1nsc2c1OC1CCCC21 | 193.271 | 52.192 | 2.5837 | 3 | 0 | 24 | 22.12 |
CC#CC1(CNC(=S)NC=N)CN1 | CC#CC1(CNC(=S)NC=N)CN1 | true | CCCC(C)CCC1(CCC)CC1 | C1CN1 | 196.279 | 56.7038 | -0.57713 | 3 | 4 | 25 | 69.85 |
CC1CC1OCOC1=C(O)SN=C1 | CC1CC1OCOc1cnsc1O | false | CC1CCCC1CCCC1CC1C | c1nscc1OCOC1CC1 | 201.247 | 47.9278 | 1.61 | 5 | 1 | 24 | 51.58 |
CCC1CCNCS(=O)(=O)C(=C)O1 | C=C1OC(CC)CCNCS1(=O)=O | false | CCC1CCCCC(C)(C)C(C)C1 | C=C1OCCCNCS1(=O)=O | 205.279 | 50.7105 | 0.6184 | 4 | 1 | 28 | 55.4 |
CC(CN)CC1=CCNC(=S)N1C | CC(CN)CC1=CCNC(=S)N1C | true | CCC(C)CC1CCCC(C)C1C | S=C1NC=CCN1 | 199.323 | 59.2821 | 0.6751 | 2 | 2 | 30 | 41.29 |
NC(=N)COC12CC1NCS2(=O)=O | N=C(N)COC12CC1NCS2(=O)=O | false | CC(C)CCC12CC1CCC2(C)C | O=S1(=O)CNC2CC21 | 205.239 | 45.9246 | -1.61693 | 5 | 3 | 24 | 105.27 |
CN1CC2C3OCCC3NN2C1=S | CN1CC2C3OCCC3NN2C1=S | true | CC1CC2C3CCCC3CC2C1C | S=C1NCC2C3OCCC3NN12 | 199.279 | 52.1357 | -0.437 | 3 | 1 | 26 | 27.74 |
CC(NC=O)=C1CCS(=O)(=O)C1O | CC(NC=O)=C1CCS(=O)(=O)C1O | true | CCCC(C)C1CCC(C)(C)C1C | C=C1CCS(=O)(=O)C1 | 205.235 | 46.3103 | -0.8567 | 4 | 2 | 24 | 83.47 |
CC12C(CC(CO)C1O)N2C(N)=S | CC12C(O)C(CO)CC1N2C(N)=S | false | CCC1CC2C(C(C)C)C2(C)C1C | C1CC2NC2C1 | 202.279 | 52.017 | -0.954 | 3 | 3 | 27 | 69.49 |
COC(C)=CC1=NSC(C)=C1CN | COC(C)=Cc1nsc(C)c1CN | false | CCC(C)CC1CCC(C)C1CC | c1cnsc1 | 198.291 | 55.4024 | 1.91742 | 4 | 1 | 27 | 48.14 |
CC1(NS(=O)(=O)N(O)C1C#N)C#C | C#CC1(C)NS(=O)(=O)N(O)C1C#N | false | CCC1C(C)C(C)(C)CC1(C)CC | O=S1(=O)NCCN1 | 201.207 | 42.32 | -1.19032 | 4 | 2 | 20 | 93.43 |
CC1=CC(CO)C2=C1C(N)=C(C)S2 | CC1=CC(CO)c2sc(C)c(N)c21 | false | CCC1CC(C)C2C(C)C(C)CC12 | C1=Cc2ccsc2C1 | 195.287 | 56.9462 | 2.13152 | 3 | 2 | 26 | 46.25 |
NC(=N)S(=O)(=O)CC1=CC(=N)NC1 | N=C1C=C(CS(=O)(=O)C(=N)N)CN1 | false | CC1CCC(CC(C)(C)C(C)C)C1 | N=C1C=CCN1 | 202.239 | 49.5133 | -1.19846 | 4 | 4 | 23 | 119.89 |
CCC1CN(CC)NC(=S)N2CC12 | CCC1CN(CC)NC(=S)N2CC12 | true | CCC1CC(C)C2CC2C(CC)C1 | S=C1NNCCC2CN12 | 199.323 | 57.2557 | 0.8218 | 2 | 1 | 30 | 18.28 |
N=CN1N=CCC1CS(=O)(=O)C#C | C#CS(=O)(=O)CC1CC=NN1C=N | false | CCC1CCCC1CC(C)(C)CC | C1=NNCC1 | 199.235 | 50.1395 | -0.34093 | 4 | 1 | 22 | 73.59 |
CC1(CC=CO1)S(=O)(=O)C#CC=C | C=CC#CS(=O)(=O)C1(C)CC=CO1 | false | CCCCC(C)(C)C1(C)CCCC1 | C1=COCC1 | 198.243 | 50.1398 | 1.1983 | 3 | 0 | 23 | 43.37 |
CCC1=CN(N)C=C(Cl)C1=NN=C | C=NN=c1c(Cl)cn(N)cc1CC | false | CCCC1C(C)CC(C)CC1CC | N=c1cc[nH]cc1 | 198.657 | 54.0824 | 0.934 | 4 | 1 | 24 | 55.67 |
CN1CCC=CCOC2=CSC=C12 | CN1CCC=CCOc2cscc21 | false | CC1CCCCCCC2CCCC12 | C1=CCOc2cscc2NCC1 | 195.287 | 56.841 | 2.523 | 3 | 0 | 26 | 12.47 |
CCC1N2CC(C)C2C2=C1N=CS2 | CCC1c2ncsc2C2C(C)CN12 | false | CCC1C2CCCC2C2C(C)CC12 | c1nc2c(s1)C1CCN1C2 | 194.303 | 53.757 | 2.6006 | 3 | 0 | 27 | 16.13 |
NC1=C2C(C=O)C=CN2C(S1)=NO | Nc1sc(=NO)n2c1C(C=O)C=C2 | false | CCC1CC(C)C2C(CC)CCC12 | N=c1scc2n1C=CC2 | 197.219 | 48.2059 | 0.1885 | 6 | 2 | 20 | 80.61 |
CC1NS(=O)(=O)CCC1C#CC#N | CC1NS(=O)(=O)CCC1C#CC#N | true | CCCCC1CCC(C)(C)CC1C | O=S1(=O)CCCCN1 | 198.247 | 47.8805 | -0.15882 | 3 | 1 | 23 | 69.96 |
CC1=CC(C=O)C2=C1SC(O)=C2Cl | CC1=CC(C=O)c2c1sc(O)c2Cl | false | CCC1CC(C)C2CC(C)C(C)C12 | C1=Cc2sccc2C1 | 214.673 | 53.4498 | 2.8065 | 3 | 1 | 20 | 37.3 |
CC1CC2OC(C3(O)CC23)S1(=O)=O | CC1CC2OC(C3(O)CC23)S1(=O)=O | true | CC1CC2CC(C1(C)C)C1(C)CC21 | O=S1(=O)CCC2OC1C1CC21 | 204.247 | 44.7166 | -0.3307 | 4 | 1 | 25 | 63.6 |
O=S1(=O)C2C3NC4C3C(C#C)N2C14 | C#CC1C2C3NC2C2N1C3S2(=O)=O | false | CCC1C2C3CC2C2C1C3C2(C)C | O=S1(=O)C2C3NC4C3CN2C41 | 196.231 | 45.1575 | -1.6454 | 4 | 1 | 21 | 49.41 |
CC1C=CS(=O)(=O)CN1C(=N)C#N | CC1C=CS(=O)(=O)CN1C(=N)C#N | true | CCC(C)C1CC(C)(C)CCC1C | O=S1(=O)C=CCNC1 | 199.235 | 47.5675 | 0.07735 | 4 | 1 | 22 | 85.02 |
NC(C1C=NN=C1)C1=CC(Cl)=CS1 | NC(c1cc(Cl)cs1)C1C=NN=C1 | false | CC1CCC(C(C)C2CCCC2)C1 | C1=NN=CC1Cc1cccs1 | 213.693 | 56.7314 | 2.0877 | 4 | 1 | 21 | 50.74 |
CN=C(C(O)CO)N1CCS1(=O)=O | CN=C(C(O)CO)N1CCS1(=O)=O | true | CCC(C)C(CC)C1CCC1(C)C | O=S1(=O)CCN1 | 208.239 | 46.9444 | -1.9867 | 5 | 2 | 25 | 90.2 |
CN=C1CS(=O)(=O)CC2CC2ON1 | CN=C1CS(=O)(=O)CC2CC2ON1 | true | CCC1CCC2CC2CC(C)(C)C1 | N=C1CS(=O)(=O)CC2CC2ON1 | 204.251 | 48.1285 | -0.6472 | 4 | 1 | 25 | 67.76 |
CNC1=NC(C(C)N)=C(C)C=C1Cl | CNc1nc(C(C)N)c(C)cc1Cl | false | CCC1CC(C(C)C)C(C)CC1C | c1ccncc1 | 199.685 | 56.1331 | 2.10482 | 3 | 2 | 27 | 50.94 |
NC1CCC2=C(SN=C2)C=C1C#C | C#CC1=Cc2sncc2CCC1N | false | CCC1CC2CCCC2CCC1C | C1=Cc2sncc2CCC1 | 190.271 | 55.2204 | 1.4332 | 3 | 1 | 23 | 38.91 |
CNC1=C(C)SC(OC)=C1CCN | CNc1c(C)sc(OC)c1CCN | false | CCCC1C(CC)CC(C)C1CC | c1ccsc1 | 200.307 | 57.9131 | 1.60802 | 4 | 2 | 29 | 47.28 |
CC1=C2SC=CN2C2=C1C=NN2N | Cc1c2cnn(N)c2n2ccsc12 | false | CC1CCC2C(C)C3CCCC3C12 | c1cn2c(cc3cn[nH]c32)s1 | 192.247 | 53.4524 | 1.37272 | 5 | 1 | 21 | 48.25 |
CC(=O)OC(=C)C1=C(N)SC(=O)N1 | C=C(OC(C)=O)c1[nH]c(=O)sc1N | false | CC(C)CC(C)C1CC(C)CC1C | O=c1[nH]ccs1 | 200.219 | 50.1521 | 0.5524 | 5 | 2 | 21 | 85.18 |
CC1(NC2CCC(=O)C12)S(C)(=O)=O | CC1(S(C)(=O)=O)NC2CCC(=O)C21 | false | CC1CCC2CC(C)(C(C)(C)C)C12 | O=C1CCC2NCC12 | 203.263 | 47.9035 | -0.3019 | 4 | 1 | 26 | 63.24 |
CNN1C(=S)NOCC(C=O)=C1C | CNN1C(=S)NOCC(C=O)=C1C | true | CCC1CCCC(C)C(CC)C1C | S=C1NC=CCON1 | 201.251 | 51.3484 | -0.2846 | 4 | 2 | 24 | 53.6 |
O1N2C=CC=C2C=C1C1=NC=NS1 | c1cc2cc(-c3ncns3)on2c1 | false | C1CCC(C2CC3CCCC3C2)C1 | c1cc2cc(-c3ncns3)on2c1 | 191.215 | 48.566 | 2.0508 | 5 | 0 | 18 | 43.33 |
C=C1OC2C(=O)NC=NC1S2(=O)=O | C=C1OC2C(=O)NC=NC1S2(=O)=O | true | CC1CC2C(C)CCCC1C2(C)C | C=C1OC2C(=O)NC=NC1S2(=O)=O | 202.191 | 43.3555 | -1.2446 | 5 | 1 | 19 | 84.83 |
CC1=COCC1N1OC=NNC1=S | CC1=COCC1N1OC=NNC1=S | true | CC1CCCCC1C1CCCC1C | S=C1NN=CON1C1C=COC1 | 199.235 | 50.6467 | 0.354 | 4 | 1 | 22 | 46.09 |
CCCS(=O)(=O)C1C(C)C(=O)N1C | CCCS(=O)(=O)C1C(C)C(=O)N1C | true | CCCC(C)(C)C1C(C)C(C)C1C | O=C1CCN1 | 205.279 | 49.7998 | 0.2454 | 3 | 0 | 28 | 54.45 |
NC12C(CNNC1=O)=COS2(=O)=O | NC12C(=O)NNCC1=COS2(=O)=O | false | CC1CCCC2CCC(C)(C)C12C | O=C1NNCC2=COS(=O)(=O)C12 | 205.195 | 41.1516 | -2.4803 | 6 | 3 | 20 | 110.52 |
CC1(C)C(CN)N1C1=CSNC1=O | CC1(C)C(CN)N1c1cs[nH]c1=O | false | CCC1C(C2CCCC2C)C1(C)C | O=c1[nH]scc1N1CC1 | 199.279 | 54.3401 | 0.3623 | 4 | 2 | 26 | 61.89 |
CNC(=S)N(C)C1C=CCON=C1 | CNC(=S)N(C)C1C=CCON=C1 | true | CCC(C)C(C)C1CCCCCC1 | C1=CCON=CC1 | 199.279 | 56.7927 | 0.3633 | 3 | 1 | 26 | 36.86 |
CC(=C)C1=C(O)C2=C(OCCO2)S1 | C=C(C)c1sc2c(c1O)OCCO2 | false | CC(C)C1CC2CCCCC2C1C | c1cc2c(s1)OCCO2 | 198.243 | 51.6818 | 2.258 | 4 | 1 | 23 | 38.69 |
OC1=CC(=CN1)C1=C(C=NS1)C#C | C#Cc1cnsc1-c1c[nH]c(O)c1 | false | CCC1CCCC1C1CCC(C)C1 | c1cc(-c2cc[nH]c2)sn1 | 190.227 | 51.5005 | 1.8251 | 3 | 2 | 19 | 48.91 |
O=S1(=O)CC#CCC2=CC=C(N1)O2 | O=S1(=O)CC#CCc2ccc(o2)N1 | false | CC1(C)CCCCC2CCC(C2)C1 | O=S1(=O)CC#CCc2ccc(o2)N1 | 197.215 | 47.5975 | 0.5808 | 3 | 1 | 20 | 59.31 |
O=S1(=O)COC2(CC#N)CC12C#N | N#CCC12CC1(C#N)S(=O)(=O)CO2 | false | CCCC12CCC(C)(C)C1(CC)C2 | O=S1(=O)COC2CC21 | 198.203 | 40.7938 | -0.29254 | 5 | 0 | 19 | 90.95 |
CC1(O)COS(=O)(=O)CNN=C1N | CC1(O)COS(=O)(=O)CNN=C1N | true | CC1CCCC(C)(C)CCC1(C)C | O=S1(=O)CNN=CCCO1 | 209.227 | 45.1207 | -2.0833 | 7 | 3 | 24 | 114.01 |
CNC12CC1S(=O)(=O)C1=C2N=NN1 | CNC12CC1S(=O)(=O)c1[nH]nnc12 | false | CCC12CC1C(C)(C)C1CCCC12 | O=S1(=O)c2[nH]nnc2C2CC21 | 200.223 | 42.7112 | -1.221 | 5 | 2 | 21 | 87.74 |
CC1(CS(=O)(=O)N1N)C1=CNC=N1 | CC1(c2c[nH]cn2)CS(=O)(=O)N1N | false | CC1C(C)(C)CC1(C)C1CCCC1 | O=S1(=O)CC(c2c[nH]cn2)N1 | 202.239 | 45.7529 | -0.856 | 4 | 2 | 23 | 92.08 |
CC(C)=C1C2(CC2)C2OC2S1(=O)=O | CC(C)=C1C2(CC2)C2OC2S1(=O)=O | true | CC(C)C1C(C)(C)C2CC2C12CC2 | C=C1C2(CC2)C2OC2S1(=O)=O | 200.259 | 47.6218 | 1.2138 | 3 | 0 | 25 | 46.67 |
CN(C)C(=N)CC1=CC(Cl)=C(N)N1 | CN(C)C(=N)Cc1cc(Cl)c(N)[nH]1 | false | CC(C)C(C)CC1CC(C)C(C)C1 | c1cc[nH]c1 | 200.673 | 55.3328 | 1.33167 | 2 | 3 | 26 | 68.9 |
COC1=C2CN(C)C(C=O)C2=NS1 | COc1snc2c1CN(C)C2C=O | false | CCC1CCC2C(CC)C(C)CC12 | c1snc2c1CNC2 | 198.247 | 48.938 | 0.8371 | 5 | 0 | 23 | 42.43 |
NN=C1CCNC1C1=NSC(O)=C1 | NN=C1CCNC1c1cc(O)sn1 | false | CCC1CCCC1C1CCC(C)C1 | N=C1CCNC1c1ccsn1 | 198.251 | 50.7619 | 0.1978 | 6 | 3 | 23 | 83.53 |
COC(C(O)CN)C1=NC(C)=NS1 | COC(c1nc(C)ns1)C(O)CN | false | CCC(C)C(CC)C1CCC(C)C1 | c1ncsn1 | 203.267 | 49.4572 | -0.14638 | 6 | 2 | 26 | 81.26 |
NCC1=CSC2=C1C(O)S(=O)(=O)N2 | NCc1csc2c1C(O)S(=O)(=O)N2 | false | CCC1CCC2CC(C)(C)C(C)C12 | O=S1(=O)Cc2ccsc2N1 | 220.275 | 49.7127 | -0.047 | 5 | 3 | 21 | 92.42 |
CON=C1NC2=COC=C(Cl)C2=N1 | CON=c1nc2c(Cl)cocc-2[nH]1 | false | CCCC1CC2CCCC(C)C2C1 | N=c1nc2ccocc-2[nH]1 | 199.597 | 45.0577 | 1.223 | 4 | 1 | 19 | 63.41 |
NC1C(N)C1C1=CC=C(Cl)C(O)=C1 | NC1C(N)C1c1ccc(Cl)c(O)c1 | false | CC1CCC(C2C(C)C2C)CC1C | c1ccc(C2CC2)cc1 | 198.653 | 51.8086 | 0.7974 | 3 | 3 | 24 | 72.27 |
O=S1(=O)OC2C3NCC(C2C#N)C13 | N#CC1C2CNC3C1OS(=O)(=O)C23 | false | CCC1C2CC(C)(C)C3C1CCC23 | O=S1(=O)OC2CC3CNC2C31 | 200.219 | 41.9645 | -1.17502 | 5 | 1 | 21 | 79.19 |
CNC1=CC2=C(CC(=C)C2)C=C1Cl | C=C1Cc2cc(Cl)c(NC)cc2C1 | false | CCC1CC2CC(C)CC2CC1C | C=C1Cc2ccccc2C1 | 193.677 | 57.5467 | 3.0365 | 1 | 1 | 25 | 12.03 |
CNN(C=C)C=NC1=CC=C(O)S1 | C=CN(C=Nc1ccc(O)s1)NC | false | CCC(CC)CCC1CCC(C)C1 | c1ccsc1 | 197.263 | 55.2315 | 1.6934 | 4 | 2 | 24 | 47.86 |
CN(CC(N)C1(C)CO1)S(C)(=O)=O | CN(CC(N)C1(C)CO1)S(C)(=O)=O | true | CC(CC(C)C1(C)CC1)C(C)(C)C | C1CO1 | 208.283 | 49.8062 | -1.006 | 4 | 1 | 29 | 75.93 |
COC(C)CC1CN1C1=CN=NS1 | COC(C)CC1CN1c1cnns1 | false | CCC(C)CC1CC1C1CCCC1 | c1nnsc1N1CC1 | 199.279 | 52.131 | 1.1517 | 5 | 0 | 26 | 38.02 |
CC(C1C(C)C1C=C)S(=O)(=O)C=O | C=CC1C(C)C1C(C)S(=O)(=O)C=O | false | CCC1C(C)C1C(C)C(C)(C)CC | C1CC1 | 202.275 | 51.4733 | 1.048 | 3 | 0 | 27 | 51.21 |
NN=C1C=CC=C(C=C1Cl)N1CC1 | NN=c1cccc(N2CC2)cc1Cl | false | CCC1CCCC(C2CC2)CC1C | N=c1cccc(N2CC2)cc1 | 195.653 | 53.4154 | 0.9344 | 3 | 1 | 23 | 41.39 |
CC(OC1=CN=CS1)S(=O)(=O)C=C | C=CS(=O)(=O)C(C)Oc1cncs1 | false | CCC(C)(C)C(C)CC1CCCC1 | c1cscn1 | 219.287 | 51.3208 | 1.4262 | 5 | 0 | 22 | 56.26 |
CC1(C)C2(O)CC2C(C#N)S1(=O)=O | CC1(C)C2(O)CC2C(C#N)S1(=O)=O | true | CCC1C2CC2(C)C(C)(C)C1(C)C | O=S1(=O)CC2CC2C1 | 201.247 | 45.4566 | -0.16342 | 4 | 1 | 24 | 78.16 |
CC(=N)N1C(=C)C(O)C=CS1(=O)=O | C=C1C(O)C=CS(=O)(=O)N1C(C)=N | false | CC(C)C1C(C)C(C)CCC1(C)C | C=C1CC=CS(=O)(=O)N1 | 202.235 | 48.4463 | 0.01727 | 4 | 2 | 23 | 81.46 |
CC12CC11C(CO)C=NN1C(=S)N2 | CC12CC13C(CO)C=NN3C(=S)N2 | false | CCC1CCC2C(C)CC3(C)CC123 | S=C1NC2CC23CC=NN13 | 197.263 | 52.3935 | -0.3144 | 3 | 2 | 24 | 47.86 |
CC1NC(=O)C2=C1C(Cl)=C(C)N2N | Cc1c(Cl)c2c(n1N)C(=O)NC2C | false | CC1CC(C)C2C(C)C(C)C(C)C12 | O=C1NCc2cc[nH]c21 | 199.641 | 50.2106 | 0.96812 | 3 | 2 | 23 | 60.05 |
CN1C2C1(C)C(=CS2(=O)=O)C(N)=N | CN1C2C1(C)C(C(=N)N)=CS2(=O)=O | false | CC(C)C1CC(C)(C)C2C(C)C12C | O=S1(=O)C=CC2NC21 | 201.251 | 48.8729 | -0.73513 | 4 | 2 | 24 | 87.02 |
OC12C(CCOC1=C)C1=CSN=C21 | C=C1OCCC2c3csnc3C12O | false | CC1CCCC2C3CCCC3C12C | C=C1OCCC2c3csnc3C12 | 195.243 | 48.4608 | 1.3619 | 4 | 1 | 22 | 42.35 |
COC1CC(CO)(CS(C)(=O)=O)C1 | COC1CC(CO)(CS(C)(=O)=O)C1 | true | CCC1CC(CC)(CC(C)(C)C)C1 | C1CCC1 | 208.279 | 49.2606 | -0.1815 | 4 | 1 | 29 | 63.6 |
O=S1(=O)C2CC3C4NC2COC1C34 | O=S1(=O)C2CC3C4NC2COC1C34 | true | CC1(C)C2CC3C4CC2CCC1C43 | O=S1(=O)C2CC3C4NC2COC1C34 | 201.247 | 44.7565 | -0.8838 | 4 | 1 | 24 | 55.4 |
OC12CC1N=CNN=COS2(=O)=O | O=S1(=O)OC=NNC=NC2CC21O | false | CC1(C)CCCCCCC2CC21C | O=S1(=O)OC=NNC=NC2CC21 | 205.195 | 43.4793 | -1.6315 | 7 | 2 | 20 | 100.35 |
CN1CC2(CC2N(C=N)C1=S)C=C | C=CC12CC1N(C=N)C(=S)N(C)C2 | false | CCC1C(C)C(C)CC2(CC)CC12 | S=C1NCC2CC2N1 | 195.291 | 56.8857 | 1.07047 | 2 | 1 | 26 | 30.33 |
CCC1=CC2C(C)C2S(=O)(=O)OC1 | CCC1=CC2C(C)C2S(=O)(=O)OC1 | true | CCC1CCC(C)(C)C2C(C)C2C1 | O=S1(=O)OCC=CC2CC21 | 202.275 | 49.6878 | 1.3173 | 3 | 0 | 27 | 43.37 |
ON=C1NCC2=CS(=O)(=O)C(=O)C12 | O=C1C2C(=CS1(=O)=O)CNC2=NO | false | CCC1CCC2CC(C)(C)C(C)C12 | N=C1NCC2=CS(=O)(=O)C(=O)C12 | 202.191 | 42.724 | -1.1676 | 5 | 2 | 19 | 95.83 |
CCC(CC)ON(C)S(=O)(=O)C#N | CCC(CC)ON(C)S(=O)(=O)C#N | true | CCC(CC)CC(C)C(C)(C)CC | 206.267 | 47.7508 | 0.84928 | 4 | 0 | 27 | 70.4 |
|
NN=CC1=C(C2CN2)S(=O)(=O)N=C1 | NN=CC1=C(C2CN2)S(=O)(=O)N=C1 | true | CCCC1CCC(C)(C)C1C1CC1 | O=S1(=O)N=CC=C1C1CN1 | 200.223 | 48.9079 | -1.429 | 5 | 2 | 21 | 106.82 |
ON=CCC1CCN=C2SNC=C12 | ON=CCC1CCN=C2SNC=C21 | false | CCCCC1CCCC2CCCC12 | C1=C2CCCN=C2SN1 | 197.263 | 54.1142 | 1.3902 | 5 | 2 | 24 | 56.98 |
CNCC1(C)OC(C)C2=C1N=CS2 | CNCC1(C)OC(C)c2scnc21 | false | CCCC1(C)CC(C)C2CCCC21 | c1nc2c(s1)COC2 | 198.291 | 52.8927 | 1.6689 | 4 | 1 | 27 | 34.15 |
Subsets and Splits