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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1CC1CC1=NC(O)=C(O)S1 | CCC1CC1Cc1nc(O)c(O)s1 | false | CCC1CC1CC1CC(C)C(C)C1 | c1csc(CC2CC2)n1 | 199.275 | 51.0356 | 2.1429 | 4 | 2 | 26 | 53.35 |
CCOC1=NC2=C(S1)C(=CC)C=C2 | CC=C1C=Cc2nc(OCC)sc21 | false | CCCC1CC2CCC(CC)C2C1 | C=C1C=Cc2ncsc21 | 193.271 | 55.968 | 2.9719 | 3 | 0 | 24 | 22.12 |
CC(=N)NS(=O)(=O)CN1CC1C=C | C=CC1CN1CS(=O)(=O)NC(C)=N | false | CCC1CC1CC(C)(C)CC(C)C | C1CN1 | 203.267 | 51.0142 | -0.26933 | 4 | 2 | 26 | 73.03 |
CC1N(C(C2CO2)C1=O)S(C)(=O)=O | CC1C(=O)C(C2CO2)N1S(C)(=O)=O | false | CC1C(C)C(C(C)(C)C)C1C1CC1 | O=C1CNC1C1CO1 | 205.235 | 44.6798 | -1.0134 | 4 | 0 | 24 | 66.98 |
CC1C(CC2CO2)C2=NSC(O)=C12 | CC1c2c(nsc2O)C1CC1CO1 | false | CC1CCC2C(CC3CC3)C(C)C12 | c1snc2c1CC2CC1CO1 | 197.259 | 49.2918 | 1.8383 | 4 | 1 | 24 | 45.65 |
CC1(CC(N1)C1COC1)S(N)(=O)=O | CC1(S(N)(=O)=O)CC(C2COC2)N1 | false | CC(C)(C)C1(C)CC(C2CCC2)C1 | C1CC(C2COC2)N1 | 206.267 | 47.3619 | -1.0006 | 4 | 2 | 27 | 81.42 |
CC1(C)C(O)CN2CC12S(O)(=O)=O | CC1(C)C(O)CN2CC21S(=O)(=O)O | false | CC1CC2CC2(C(C)(C)C)C1(C)C | C1CC2CN2C1 | 207.251 | 45.6404 | -0.7132 | 4 | 2 | 26 | 77.61 |
COC1(C)CC11CS(=O)(=O)CC1=O | COC1(C)CC12CS(=O)(=O)CC2=O | false | CCC1(C)CC12CC(C)(C)CC2C | O=C1CS(=O)(=O)CC12CC2 | 204.247 | 46.1248 | -0.2209 | 4 | 0 | 25 | 60.44 |
CC1=C(C2OC2C#N)N(O)C=C1Cl | Cc1c(Cl)cn(O)c1C1OC1C#N | false | CCC1CC1C1C(C)CC(C)C1C | c1c[nH]c(C2CO2)c1 | 198.609 | 44.5905 | 1.6507 | 4 | 1 | 20 | 61.48 |
S=C1NCC(N1)C1CN(CC#N)C1 | N#CCN1CC(C2CNC(=S)N2)C1 | false | CCCC1CC(C2CCC(C)C2)C1 | S=C1NCC(C2CNC2)N1 | 196.279 | 53.0674 | -0.71192 | 3 | 2 | 25 | 51.09 |
O=CC1OC2=C3SNC(=O)N3C=C12 | O=CC1Oc2c1cn1c(=O)[nH]sc21 | false | CCC1CC2C1CC1C(C)CCC12 | O=c1[nH]sc2c3c(cn12)CO3 | 196.187 | 45.3277 | 0.3215 | 5 | 1 | 17 | 63.57 |
CC1C(=O)ON=C1C1=C(C)SC=C1 | Cc1sccc1C1=NOC(=O)C1C | false | CC1CCC(C2CCCC2C)C1C | O=C1CC(c2ccsc2)=NO1 | 195.243 | 50.849 | 1.95352 | 4 | 0 | 22 | 38.66 |
CC1C(C=O)C2(C)NC2CS1(=O)=O | CC1C(C=O)C2(C)NC2CS1(=O)=O | true | CCC1C(C)C(C)(C)CC2CC21C | O=S1(=O)CCC2NC2C1 | 203.263 | 48.1315 | -0.6511 | 4 | 1 | 26 | 73.15 |
CC12CC1(N)CNC(=S)NCC2N | CC12CC1(N)CNC(=S)NCC2N | true | CC1CCC(C)C2(C)CC2(C)CC1 | S=C1NCCC2CC2CN1 | 200.311 | 56.2212 | -1.1011 | 3 | 4 | 29 | 76.1 |
CC(=C)C(NC1=CC=CS1)C(C)=C | C=C(C)C(Nc1cccs1)C(=C)C | false | CC(C)C(CC1CCCC1)C(C)C | c1ccsc1 | 193.315 | 61.3577 | 3.6808 | 2 | 1 | 28 | 12.03 |
CN=C1SNC2=C1C(=C)C(N)C=C2 | C=C1c2c([nH]sc2=NC)C=CC1N | false | CCC1CCC2CCC(C)C(C)C12 | C=C1CC=Cc2[nH]sc(=N)c21 | 193.275 | 56.2001 | 0.974 | 3 | 2 | 24 | 54.17 |
OC1=C2CC(CS(O)(=O)=O)N2C=N1 | O=S(=O)(O)CC1Cc2c(O)ncn21 | false | CC1CCC2C(CC(C)(C)C)CC12 | c1ncn2c1CC2 | 204.207 | 43.0484 | -0.4263 | 5 | 2 | 21 | 92.42 |
CCC(C=NO)N1SC=CC1=NO | CCC(C=NO)n1sccc1=NO | false | CCCC(CC)C1CCCC1CC | N=c1ccs[nH]1 | 201.251 | 49.265 | 1.2506 | 6 | 2 | 24 | 70.11 |
CCC12CCN1S(=O)(=O)CC1CC21 | CCC12CCN1S(=O)(=O)CC1CC12 | false | CCC12CCC1C(C)(C)CC1CC12 | O=S1(=O)CC2CC2C2CCN21 | 201.291 | 49.7288 | 0.8204 | 2 | 0 | 28 | 37.38 |
NC1(C=C)C2N=C3C=C(O)SN3C12 | C=CC1(N)C2N=C3C=C(O)SN3C21 | false | CCC1(C)C2CC3CC(C)CC3C21 | C1=CC2=NC3CC3N2S1 | 195.247 | 52.2682 | 0.396 | 5 | 2 | 22 | 61.85 |
NN=C1OC=C(S1)C(O)CCC#C | C#CCCC(O)c1coc(=NN)s1 | false | CCCCC(C)C1CCC(CC)C1 | N=c1occs1 | 198.247 | 49.3622 | 0.5623 | 5 | 2 | 23 | 71.75 |
CC(C)C1(CC=O)CS(=O)(=O)NN1 | CC(C)C1(CC=O)CS(=O)(=O)NN1 | true | CCCC1(C(C)C)CCC(C)(C)C1 | O=S1(=O)CCNN1 | 206.267 | 48.3082 | -0.5922 | 4 | 2 | 27 | 75.27 |
OS(=O)(=O)C1=CC2OCC2(O1)C=C | C=CC12COC1C=C(S(=O)(=O)O)O2 | false | CCC12CCC1CC(C(C)(C)C)C2 | C1=CC2OCC2O1 | 204.203 | 43.3846 | 0.0694 | 4 | 1 | 21 | 72.83 |
O=C1CC2=C(CCC3OC13)SN=C2 | O=C1Cc2cnsc2CCC2OC12 | false | CC1CC2CCCC2CCC2CC12 | O=C1Cc2cnsc2CCC2OC12 | 195.243 | 47.807 | 0.9683 | 4 | 0 | 22 | 42.49 |
CC1=C(SC(=O)N1)C(C#N)N1CC1 | Cc1[nH]c(=O)sc1C(C#N)N1CC1 | false | CCC(C1CC1)C1CC(C)CC1C | O=c1[nH]cc(CN2CC2)s1 | 195.247 | 49.6037 | 0.6251 | 4 | 1 | 22 | 59.66 |
C#CC1=CSC2=C1OC=C2N1CC1 | C#Cc1csc2c(N3CC3)coc12 | false | CCC1CCC2C1CCC2C1CC1 | c1cc2occ(N3CC3)c2s1 | 189.239 | 54.239 | 2.2956 | 3 | 0 | 20 | 16.15 |
COC12C(C)C1(O)S(=O)(=O)OC2C | COC12C(C)OS(=O)(=O)C1(O)C2C | false | CCC12C(C)CC(C)(C)C1(C)C2C | O=S1(=O)OCC2CC21 | 208.235 | 43.3206 | -0.5416 | 5 | 1 | 25 | 72.83 |
CC#CCS(=O)(=O)C1CC(C)=NO1 | CC#CCS(=O)(=O)C1CC(C)=NO1 | true | CCCCC(C)(C)C1CCC(C)C1 | C1=NOCC1 | 201.247 | 49.8358 | 0.5468 | 4 | 0 | 24 | 55.73 |
OCC(O)C1C2C1C1OC2S1(=O)=O | O=S1(=O)C2OC1C1C(C(O)CO)C12 | false | CCC(C)C1C2C1C1CC2C1(C)C | O=S1(=O)C2OC1C1CC12 | 206.219 | 41.1434 | -1.6874 | 5 | 2 | 23 | 83.83 |
CC#CC(C#C)C1=NC(C)=C(C)S1 | C#CC(C#CC)c1nc(C)c(C)s1 | false | CCCC(CC)C1CC(C)C(C)C1 | c1cscn1 | 189.283 | 56.612 | 2.50004 | 2 | 0 | 24 | 12.89 |
NC1C2C1N(CCN2C=O)C(N)=S | NC(=S)N1CCN(C=O)C2C(N)C21 | false | CCC1CCC(C(C)C)C2C(C)C12 | C1CNC2CC2N1 | 200.267 | 51.8128 | -1.9179 | 3 | 2 | 25 | 75.59 |
CCCC1(CC(N)=N)NCS1(=O)=O | CCCC1(CC(=N)N)NCS1(=O)=O | false | CCCC1(CC(C)C)CCC1(C)C | O=S1(=O)CNC1 | 205.283 | 51.0926 | -0.21563 | 4 | 3 | 28 | 96.04 |
CN(CC=CC(C)=O)C1=NSC=N1 | CC(=O)C=CCN(C)c1ncsn1 | false | CC(C)CCCC(C)C1CCCC1 | c1ncsn1 | 197.263 | 53 | 1.1195 | 5 | 0 | 24 | 46.09 |
CC1OC(=O)C(C=C)C1NC(N)=S | C=CC1C(=O)OC(C)C1NC(N)=S | false | CCC1C(C)CC(C)C1CC(C)C | O=C1CCCO1 | 200.263 | 52.9501 | -0.0643 | 3 | 2 | 25 | 64.35 |
COS(=O)(=O)C(O)C(=NN)N1CC1 | COS(=O)(=O)C(O)C(=NN)N1CC1 | true | CCC(C1CC1)C(C)C(C)(C)CC | C1CN1 | 209.227 | 45.131 | -2.1312 | 6 | 2 | 24 | 104.99 |
C1CC2=C1C=NN=C2C1=NSC=C1 | c1cc(-c2nncc3c2CC3)ns1 | false | C1CCC(C2CCCC3CCC32)C1 | c1cc(-c2nncc3c2CC3)ns1 | 189.243 | 50.548 | 1.6987 | 4 | 0 | 20 | 38.67 |
CC1CCCC2=C1C1=CSC=C1O2 | CC1CCCc2oc3cscc3c21 | false | CC1CCCC2CC3CCCC3C12 | c1scc2c3c(oc12)CCCC3 | 192.283 | 55.444 | 3.9341 | 2 | 0 | 25 | 13.14 |
COC1=C(NCCC#C)SC=C1Cl | C#CCCNc1scc(Cl)c1OC | false | CCCCCC1CCC(C)C1CC | c1ccsc1 | 215.705 | 57.8207 | 2.8453 | 3 | 1 | 23 | 21.26 |
O=S1(=O)C2OC3CC4CC(O4)C2C13 | O=S1(=O)C2OC3CC4CC(O4)C2C31 | false | CC1(C)C2CC3CC4CC(C4)C2C31 | O=S1(=O)C2OC3CC4CC(O4)C2C31 | 202.231 | 42.7538 | -0.3143 | 4 | 0 | 23 | 52.6 |
CC1=NCCN1C1=CCCS1(=O)=O | CC1=NCCN1C1=CCCS1(=O)=O | true | CC1CCCC1C1CCCC1(C)C | O=S1(=O)CCC=C1N1C=NCC1 | 200.263 | 51.1688 | 0.3803 | 4 | 0 | 25 | 49.74 |
CCN1C(=O)C(CC#N)CNC1=S | CCN1C(=O)C(CC#N)CNC1=S | true | CCCC1CCC(C)C(CC)C1C | O=C1CCNC(=S)N1 | 197.263 | 51.7077 | 0.25288 | 3 | 1 | 24 | 56.13 |
CC1=C(N)N2CC(=NN=C2S1)C#C | C#CC1=NN=C2SC(C)=C(N)N2C1 | false | CCC1CCC2CC(C)C(C)C2C1 | C1=CN2CC=NN=C2S1 | 192.247 | 54.8874 | 0.5417 | 5 | 1 | 21 | 53.98 |
OC1=CC(Cl)=CC(O1)=NCCC#C | C#CCCN=c1cc(Cl)cc(O)o1 | false | CCCCCC1CC(C)CC(C)C1 | N=c1cccco1 | 197.621 | 49.2628 | 1.5626 | 3 | 1 | 21 | 45.73 |
O=C1NN=C(S1)C1(C=CC=C1)C#N | N#CC1(c2n[nH]c(=O)s2)C=CC=C1 | false | CCC1(C2CCC(C)C2)CCCC1 | O=c1[nH]nc(C2C=CC=C2)s1 | 191.215 | 48.3057 | 0.71878 | 4 | 1 | 18 | 69.54 |
CCC(CCC=C)CC1=CSC=C1 | C=CCCC(CC)Cc1ccsc1 | false | CCCCC(CC)CC1CCCC1 | c1ccsc1 | 194.343 | 61.235 | 4.283 | 1 | 0 | 31 | 0 |
CNNC1=C(SC=C1C)C(=C)CO | C=C(CO)c1scc(C)c1NNC | false | CCCC1C(C)CCC1C(C)CC | c1ccsc1 | 198.291 | 57.8582 | 1.60832 | 4 | 3 | 27 | 44.29 |
CNC(C(C=C)=CC)C1=CC=CS1 | C=CC(=CC)C(NC)c1cccs1 | false | CCC(CC)C(CC)C1CCCC1 | c1ccsc1 | 193.315 | 60.0737 | 3.1409 | 2 | 1 | 28 | 12.03 |
NC12CCC3C(NNS(=O)(=O)C1)C23 | NC12CCC3C(NNS(=O)(=O)C1)C32 | false | CC1(C)CCC2C3CCC(C)(C1)C23 | O=S1(=O)CC2CCC3C(NN1)C23 | 203.267 | 46.9786 | -1.4701 | 4 | 3 | 26 | 84.22 |
CN(C1CC1)C1CCC2=C1SC=C2 | CN(C1CC1)C1CCc2ccsc21 | false | CC(C1CC1)C1CCC2CCCC21 | c1cc2c(s1)C(NC1CC1)CC2 | 193.315 | 56.166 | 2.8296 | 2 | 0 | 28 | 3.24 |
CC(=O)NC1=CC(O)=C2SN=CN12 | CC(=O)Nc1cc(O)c2sncn12 | false | CC(C)CC1CC(C)C2CCCC12 | c1cc2sncn2c1 | 197.219 | 49.0375 | 1.0598 | 5 | 2 | 20 | 66.63 |
CC(C)NN1SC(C)=C2C=NN=C12 | Cc1sn(NC(C)C)c2nncc1-2 | false | CC(C)CC1CC(C)C2CCCC12 | c1nnc2[nH]scc1-2 | 196.279 | 53.7547 | 1.70472 | 5 | 1 | 25 | 42.74 |
CC1C2CC2C2=C(CC1O)C=CS2 | CC1C(O)Cc2ccsc2C2CC21 | false | CC1CC2CCCC2C2CC2C1C | c1cc2c(s1)C1CC1CCC2 | 194.299 | 54.0418 | 2.4047 | 2 | 1 | 27 | 20.23 |
CC(C)NC(=O)NC1=C(N)N=CS1 | CC(C)NC(=O)Nc1scnc1N | false | CC(C)CC(C)CC1CCCC1C | c1cscn1 | 200.267 | 53.8168 | 1.2552 | 4 | 3 | 25 | 80.04 |
CN(C=NC=NS(C)(=O)=O)C(C)=N | CC(=N)N(C)C=NC=NS(C)(=O)=O | false | CC(C)C(C)CCCCC(C)(C)C | 204.255 | 52.9915 | -0.06843 | 3 | 1 | 25 | 85.95 |
|
C1OC=CC=CC1=CC1=NC=NS1 | C1=COCC(=Cc2ncns2)C=C1 | false | C1CCCC(CC2CCCC2)CC1 | C1=COCC(=Cc2ncns2)C=C1 | 192.243 | 52.118 | 2.0216 | 4 | 0 | 21 | 35.01 |
CCC1=C(C#N)S(=O)(=O)NCCN1 | CCC1=C(C#N)S(=O)(=O)NCCN1 | true | CCC1CCCCC(C)(C)C1CC | O=S1(=O)C=CNCCN1 | 201.251 | 47.8552 | -0.34582 | 4 | 2 | 24 | 81.99 |
CC=CCC1=NSC(C)=C1CC#C | C#CCc1c(CC=CC)nsc1C | false | CCCCC1CCC(C)C1CCC | c1cnsc1 | 191.299 | 57.906 | 2.74582 | 2 | 0 | 26 | 12.89 |
C=COC1=C(SN=C1C#N)C1CN1 | C=COc1c(C#N)nsc1C1CN1 | false | CCCC1C(CC)CCC1C1CC1 | c1cc(C2CN2)sn1 | 193.231 | 48.3977 | 1.18138 | 5 | 1 | 20 | 67.85 |
CCC(C)CCC1=C(CC)N=NS1 | CCc1nnsc1CCC(C)CC | false | CCC(C)CCC1CCCC1CC | c1csnn1 | 198.335 | 57.063 | 3.0792 | 3 | 0 | 31 | 25.78 |
C=CC1=NC2=C(CN3CCN=C23)S1 | C=Cc1nc2c(s1)CN1CCN=C21 | false | CCC1CC2CC3CCCC3C2C1 | c1nc2c(s1)CN1CCN=C21 | 191.259 | 54.019 | 1.3619 | 4 | 0 | 22 | 28.49 |
CC(=C)C=C1OCC2NC(=S)NC12 | C=C(C)C=C1OCC2NC(=S)NC12 | false | CC(C)CC1CCC2CC(C)CC12 | C=C1OCC2NC(=S)NC12 | 196.275 | 55.2944 | 0.6915 | 2 | 2 | 25 | 33.29 |
CCC1CN2C(O1)=C(Cl)C=CC2=O | CCC1Cn2c(c(Cl)ccc2=O)O1 | false | CCC1CC2C(C)CCC(C)C2C1 | O=c1cccc2n1CCO2 | 199.637 | 50.419 | 1.6727 | 3 | 0 | 23 | 31.23 |
C=CS(=O)(=O)C1=CSN(N=C)C1=N | C=CS(=O)(=O)c1csn(N=C)c1=N | false | CCC1CCC(C(C)(C)CC)C1C | N=c1ccs[nH]1 | 217.275 | 50.4935 | 0.40997 | 6 | 1 | 20 | 75.28 |
CC(=C)C(N)C1(N)CC1S(O)(=O)=O | C=C(C)C(N)C1(N)CC1S(=O)(=O)O | false | CC(C)C(C)C1(C)CC1C(C)(C)C | C1CC1 | 206.267 | 49.6614 | -0.7526 | 4 | 3 | 27 | 106.41 |
CC(=C)CC1=CC=NNCS1(=O)=O | C=C(C)CC1=CC=NNCS1(=O)=O | false | CC(C)CC1CCCCCC1(C)C | O=S1(=O)C=CC=NNC1 | 200.263 | 52.9285 | 0.7978 | 4 | 1 | 25 | 58.53 |
CC12OC3CC1S(=O)(=O)C(O)CC23 | CC12OC3CC1S(=O)(=O)C(O)CC32 | false | CC1CC2C3CC(C1(C)C)C2(C)C3 | O=S1(=O)CCC2C3CC1C2O3 | 204.247 | 44.7166 | -0.3307 | 4 | 1 | 25 | 63.6 |
CC12NS(=O)(=O)CC1OCC21CO1 | CC12NS(=O)(=O)CC1OCC21CO1 | true | CC1(C)CC2CCC3(CC3)C2(C)C1 | O=S1(=O)CC2OCC3(CO3)C2N1 | 205.235 | 43.7505 | -1.1541 | 4 | 1 | 24 | 67.93 |
CC1C=CC2C3=C(OC12C)SC=N3 | CC1C=CC2c3ncsc3OC12C | false | CC1CCC2C3CCCC3CC12C | C1=CC2c3ncsc3OC2C1 | 193.271 | 52.192 | 2.5837 | 3 | 0 | 24 | 22.12 |
CC1OC2CCC1(C)C2S(C)(=O)=O | CC1OC2CCC1(C)C2S(C)(=O)=O | true | CC1CC2CCC1(C)C2C(C)(C)C | C1CC2CC1CO2 | 204.291 | 50.3078 | 0.987 | 3 | 0 | 29 | 43.37 |
CCCCC1=C(Cl)C(O)=C(OC)S1 | CCCCc1sc(OC)c(O)c1Cl | false | CCCCC1CC(CC)C(C)C1C | c1ccsc1 | 220.721 | 56.1578 | 3.4583 | 3 | 1 | 26 | 29.46 |
CNC1=C2OCC2=C(S1)C(=O)C=C | C=CC(=O)c1sc(NC)c2c1CO2 | false | CCC(C)C1CC(CC)C2CCC12 | c1scc2c1CO2 | 195.243 | 52.7252 | 2.0509 | 4 | 1 | 22 | 38.33 |
N=C1NC2CC3CC3C(N1)S2(=O)=O | N=C1NC2CC3CC3C(N1)S2(=O)=O | true | CC1CC2CC3CC3C(C1)C2(C)C | N=C1NC2CC3CC3C(N1)S2(=O)=O | 201.251 | 46.7079 | -0.77923 | 3 | 3 | 24 | 82.05 |
CC1C(O)C2=CSC(O)=C2N1C=N | CC1C(O)c2csc(O)c2N1C=N | false | CCC1C(C)C(C)C2CCC(C)C12 | c1scc2c1CCN2 | 198.247 | 51.6683 | 1.30267 | 4 | 3 | 23 | 67.55 |
CC(COC1=NSC(N)=N1)=CCO | CC(=CCO)COc1nsc(N)n1 | false | CCCC(C)CCC1CCC(C)C1 | c1ncsn1 | 201.251 | 50.6592 | 0.4377 | 6 | 2 | 24 | 81.26 |
CC1C2CN2C2=C1SC(CO)=C2N | CC1c2sc(CO)c(N)c2N2CC12 | false | CCC1CC2C(C)C3CC3C2C1C | c1cc2c(s1)CC1CN21 | 196.275 | 54.2032 | 1.1283 | 4 | 2 | 25 | 49.26 |
CC1C2(OS1(=O)=O)C=CCC2(C)N | CC1C2(C=CCC2(C)N)OS1(=O)=O | false | CC1C(C)(C)CC12CCCC2(C)C | O=S1(=O)CC2(C=CCC2)O1 | 203.263 | 48.5472 | 0.151 | 4 | 1 | 26 | 69.39 |
NS(=O)(=O)NC1=CN2CCC2C1=O | NS(=O)(=O)NC1=CN2CCC2C1=O | true | CC1C(CC(C)(C)C)CC2CCC21 | O=C1C=CN2CCC12 | 203.223 | 44.4439 | -1.7221 | 4 | 2 | 22 | 92.5 |
CC(=CC=CC1=CN=NS1)C1CO1 | CC(=CC=Cc1cnns1)C1CO1 | false | CC(CCCC1CCCC1)C1CC1 | C(C=CC1CO1)=Cc1cnns1 | 194.259 | 52.44 | 1.8964 | 4 | 0 | 23 | 38.31 |
CC=C1CCC=C(C1=O)S(N)(=O)=O | CC=C1CCC=C(S(N)(=O)=O)C1=O | false | CCC1CCCC(C(C)(C)C)C1C | C=C1CCC=CC1=O | 201.247 | 49.1882 | 0.468 | 3 | 1 | 24 | 77.23 |
CC(C)N1N=CC(Cl)=CC1=NC=N | CC(C)n1ncc(Cl)cc1=NC=N | false | CCCC1CC(C)CCC1C(C)C | N=c1cccn[nH]1 | 198.657 | 51.9687 | 1.62517 | 3 | 1 | 24 | 54.03 |
CN(C(C)=N)C1=CC(C#C)=C(O)S1 | C#Cc1cc(N(C)C(C)=N)sc1O | false | CCC1CC(C(C)C(C)C)CC1C | c1ccsc1 | 194.259 | 55.7225 | 1.86837 | 3 | 2 | 23 | 47.32 |
NCC1C2CN1C1=C(SC=C21)C#C | C#Cc1scc2c1N1CC2C1CN | false | CCC1CCC2C3CC(C3CC)C12 | c1scc2c1C1CN2C1 | 190.271 | 55.1834 | 0.9739 | 3 | 1 | 23 | 29.26 |
CC12CC3OC1S(=O)(=O)C=CC3C2 | CC12CC3C=CS(=O)(=O)C1OC3C2 | false | CC1(C)CCC2CC3(C)CC2CC13 | O=S1(=O)C=CC2CC3CC2OC31 | 200.259 | 47.5518 | 1.0697 | 3 | 0 | 25 | 43.37 |
CC1(N)C2CC(OS1(=O)=O)C1CC21 | CC1(N)C2CC(OS1(=O)=O)C1CC12 | false | CC1(C)CC2CC(C3CC23)C1(C)C | O=S1(=O)CC2CC(O1)C1CC21 | 203.263 | 46.0892 | 0.0459 | 4 | 1 | 26 | 69.39 |
CS(=O)(=O)C#CCC(NN=C)=NO | C=NNC(CC#CS(C)(=O)=O)=NO | false | CCCC(CC)CCCC(C)(C)C | 203.223 | 49.143 | -0.6251 | 5 | 2 | 22 | 91.12 |
|
CC(=C)C1(COC1)C1=NSN=C1C | C=C(C)C1(c2nsnc2C)COC1 | false | CC1CCCC1C1(C(C)C)CCC1 | c1nsnc1C1COC1 | 196.275 | 51.957 | 1.69062 | 4 | 0 | 25 | 35.01 |
NNS(=O)(=O)C1(CNC1)C1CCO1 | NNS(=O)(=O)C1(C2CCO2)CNC1 | false | CCC(C)(C)C1(C2CCC2)CCC1 | C1CC(C2CNC2)O1 | 207.255 | 46.2006 | -2.0896 | 5 | 3 | 26 | 93.45 |
O=S1(=O)CCC=C1OC1C=CC=C1 | O=S1(=O)CCC=C1OC1C=CC=C1 | true | CC1(C)CCCC1CC1CCCC1 | O=S1(=O)CCC=C1OC1C=CC=C1 | 198.243 | 49.6398 | 1.1575 | 3 | 0 | 23 | 43.37 |
CCC(NS(=O)(=O)C#C)C(=O)NC | C#CS(=O)(=O)NC(CC)C(=O)NC | false | CCC(C)C(CC)CC(C)(C)CC | 204.251 | 49.0342 | -0.9789 | 3 | 2 | 25 | 75.27 |
|
O=S1(=O)NC2C3CC(O1)C2N=CN3 | O=S1(=O)NC2C3CC(O1)C2N=CN3 | true | CC1(C)CC2CC3CCCC2C3C1 | O=S1(=O)NC2C3CC(O1)C2N=CN3 | 203.223 | 44.5372 | -1.6394 | 5 | 2 | 22 | 79.79 |
CCC1CC=C2N=CNC(=S)N2N1 | CCC1CC=C2N=CNC(=S)N2N1 | true | CCC1CCC2CCCC(C)C2C1 | S=C1NC=NC2=CCCNN12 | 196.279 | 55.9794 | 0.7331 | 3 | 2 | 25 | 39.66 |
C=CC(=O)NCS(=O)(=O)C#CC=O | C=CC(=O)NCS(=O)(=O)C#CC=O | true | CCCCC(C)(C)CCC(C)CC | 201.203 | 45.9665 | -1.1793 | 4 | 1 | 20 | 80.31 |
|
ON1C2(CC#C)CCC2OS1(=O)=O | C#CCC12CCC1OS(=O)(=O)N2O | false | CCCC12CCC1CC(C)(C)C2C | O=S1(=O)NC2CCC2O1 | 203.219 | 42.8333 | -0.1229 | 4 | 1 | 22 | 66.84 |
CN(O)C(=S)NCC(N)C1(C)CO1 | CN(O)C(=S)NCC(N)C1(C)CO1 | true | CC(C)C(C)CCC(C)C1(C)CC1 | C1CO1 | 205.283 | 52.4826 | -0.7019 | 4 | 3 | 28 | 74.05 |
CC1(N)C(CC2CC2)COS1(=O)=O | CC1(N)C(CC2CC2)COS1(=O)=O | true | CC1(C)CCC(CC2CC2)C1(C)C | O=S1(=O)CC(CC2CC2)CO1 | 205.279 | 48.2952 | 0.4376 | 4 | 1 | 28 | 69.39 |
CS(=O)(=O)C1(CC=NN=CO1)C=O | CS(=O)(=O)C1(C=O)CC=NN=CO1 | false | CCC1(C(C)(C)C)CCCCCC1 | C1=NN=COCC1 | 204.207 | 46.3248 | -0.6394 | 6 | 0 | 21 | 85.16 |
CC(O)C1=C2N(SN=C2N)C=C1C | Cc1cn2snc(N)c2c1C(C)O | false | CC(C)C1C(C)CC2CCC(C)C21 | c1cc2cnsn2c1 | 197.263 | 52.8522 | 1.33972 | 5 | 2 | 24 | 63.55 |
CCOC1=C2OC(C)(C)CC2=CS1 | CCOc1scc2c1OC(C)(C)C2 | false | CCCC1CCC2CC(C)(C)CC12 | c1scc2c1CCO2 | 198.287 | 53.899 | 2.8603 | 3 | 0 | 27 | 18.46 |
CCC12C(C#C)N1CC(=C)S2(=O)=O | C#CC1N2CC(=C)S(=O)(=O)C12CC | false | CCC1C2CC(C)C(C)(C)C12CC | C=C1CN2CC2S1(=O)=O | 197.259 | 50.4088 | 0.3522 | 3 | 0 | 24 | 37.15 |
CC1(C)C2N1C1=C(N)SC=C1C2=O | CC1(C)C2C(=O)c3csc(N)c3N21 | false | CC1CCC2C(C)C3C(C12)C3(C)C | O=C1c2cscc2N2CC12 | 194.259 | 53.4079 | 1.4938 | 4 | 1 | 23 | 46.1 |
Subsets and Splits