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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1C(=C)C2OC2C(C=O)S1(=O)=O | C=C1C2OC2C(C=O)S(=O)(=O)N1C | false | CCC1C2CC2C(C)C(C)C1(C)C | C=C1NS(=O)(=O)CC2OC12 | 203.219 | 44.3358 | -0.8898 | 4 | 0 | 22 | 66.98 |
CCC(NC1=CSC=C1O)C(N)=N | CCC(Nc1cscc1O)C(=N)N | false | CCC(CC1CCCC1C)C(C)C | c1ccsc1 | 199.279 | 55.5996 | 1.58017 | 4 | 4 | 26 | 82.13 |
NC1C2CCN2C2=C1SC=C2CO | NC1c2scc(CO)c2N2CCC12 | false | CCC1CCC2C(C)C3CCC3C12 | c1cc2c(s1)CC1CCN21 | 196.275 | 52.9212 | 0.8325 | 4 | 2 | 25 | 49.49 |
CCC(O)C(CC=C)C1=NSC=N1 | C=CCC(c1ncsn1)C(O)CC | false | CCCC(C(C)CC)C1CCCC1 | c1ncsn1 | 198.291 | 53.7618 | 1.9687 | 4 | 1 | 27 | 46.01 |
OS(=O)(=O)C1CC2(CCN2)C2NC12 | O=S(=O)(O)C1CC2(CCN2)C2NC21 | false | CC(C)(C)C1CC2(CCC2)C2CC12 | C1CC2(CCC3NC32)N1 | 204.251 | 46.016 | -1.281 | 4 | 3 | 25 | 88.34 |
CN1C=NC2=C(SC=N2)C=CC=N1 | Cn1cnc2ncsc2cccn1 | false | CC1CCCCC2CCCC2CC1 | c1cn[nH]cnc2ncsc2c1 | 192.247 | 51.809 | 1.5492 | 5 | 0 | 21 | 43.6 |
CC1(C2CNC2)C(=O)COS1(=O)=O | CC1(C2CNC2)C(=O)COS1(=O)=O | true | CC1CCC(C)(C)C1(C)C1CCC1 | O=C1COS(=O)(=O)C1C1CNC1 | 205.235 | 44.6435 | -1.1064 | 5 | 1 | 24 | 72.47 |
CS(=O)(=O)N1N=CCCNC2CC12 | CS(=O)(=O)N1N=CCCNC2CC21 | false | CC(C)(C)C1CCCCCC2CC21 | C1=NNC2CC2NCC1 | 203.267 | 49.9875 | -0.632 | 4 | 1 | 26 | 61.77 |
NC(=S)NC=C1C2CN(C2)CC1O | NC(=S)NC=C1C(O)CN2CC1C2 | false | CC(C)CCC1C(C)CC2CC1C2 | C=C1CCN2CC1C2 | 199.279 | 53.9409 | -0.9902 | 3 | 3 | 26 | 61.52 |
CCCCC=NN1SC(=O)SC1=O | CCCCC=Nn1sc(=O)sc1=O | false | CCCCCCC1CC(C)CC1C | O=c1[nH]sc(=O)s1 | 218.303 | 56.141 | 1.3556 | 6 | 0 | 23 | 51.43 |
COC1C(O)C11C=NN(C)S1(=O)=O | COC1C(O)C12C=NN(C)S2(=O)=O | false | CCC1C(C)C12CCC(C)C2(C)C | O=S1(=O)NN=CC12CC2 | 206.223 | 44.7096 | -1.6243 | 5 | 1 | 23 | 79.2 |
CCON1SC(COC)=C(C)C1=O | CCOn1sc(COC)c(C)c1=O | false | CCCC1CC(CCC)C(C)C1C | O=c1ccs[nH]1 | 203.263 | 51.15 | 0.81312 | 5 | 0 | 26 | 40.46 |
CC1N=C2N(O)SN=C2C(=O)C1C | CC1N=C2C(=NSN2O)C(=O)C1C | false | CC1CC2C(C)CCC2C(C)C1C | O=C1CCN=C2NSN=C12 | 199.235 | 49.7195 | 0.7012 | 6 | 1 | 22 | 65.26 |
CCC1OCC=C1N1C=NSC1=O | CCC1OCC=C1n1cnsc1=O | false | CCC1CCCC1C1CCCC1C | O=c1sncn1C1=CCOC1 | 198.247 | 50.678 | 0.9545 | 5 | 0 | 23 | 44.12 |
CN1CC(NCCN)S(=O)(=O)N=C1 | CN1C=NS(=O)(=O)C(NCCN)C1 | false | CCCCC1CC(C)CCC1(C)C | O=S1(=O)CCNC=N1 | 206.271 | 50.8869 | -1.8357 | 5 | 2 | 27 | 87.79 |
OC1=C(SC=N1)N1CC1CCC#N | N#CCCC1CN1c1scnc1O | false | CCCCC1CC1C1CCCC1C | c1ncc(N2CC2)s1 | 195.247 | 49.7598 | 1.34108 | 5 | 1 | 22 | 59.92 |
ON=C1ON2C(=O)CC(=C)C2=C1Cl | C=C1CC(=O)n2oc(=NO)c(Cl)c21 | false | CCC1CC2C(C)CC(C)C2C1C | C=C1CC(=O)n2oc(=N)cc21 | 200.581 | 43.335 | 1.0815 | 5 | 1 | 18 | 67.73 |
CNC(=S)NC(C)(CC=C)C1CO1 | C=CCC(C)(NC(=S)NC)C1CO1 | false | CCCC(C)(CC(C)CC)C1CC1 | C1CO1 | 200.307 | 57.7524 | 0.8139 | 2 | 2 | 29 | 36.59 |
OC1=CN(CS(=O)(=O)C2CN2)N=C1 | O=S(=O)(Cn1cc(O)cn1)C1CN1 | false | CC1CCC(CC(C)(C)C2CC2)C1 | O=S(=O)(Cn1cccn1)C1CN1 | 203.223 | 44.6023 | -1.1097 | 6 | 2 | 22 | 94.13 |
CC(CN)CCCC#CS(O)(=O)=O | CC(CN)CCCC#CS(=O)(=O)O | false | CCC(C)CCCCCC(C)(C)C | 205.279 | 51.394 | 0.6002 | 3 | 2 | 28 | 80.39 |
|
CC(O)C1=CSC(C2CC2)=C1CO | CC(O)c1csc(C2CC2)c1CO | false | CCC1C(C(C)C)CCC1C1CC1 | c1csc(C2CC2)c1 | 198.287 | 52.8506 | 2.1711 | 3 | 2 | 27 | 40.46 |
CC12COCC1=CC1C2OS1(=O)=O | CC12COCC1=CC1C2OS1(=O)=O | true | CC1(C)CC2C1CC1CCCC12C | O=S1(=O)OC2C3COCC3=CC21 | 202.231 | 44.5898 | 0.0601 | 4 | 0 | 23 | 52.6 |
CN(OC=O)C(=S)N(N)CC(C)=C | C=C(C)CN(N)C(=S)N(C)OC=O | false | CCCC(C)C(C)C(C)CC(C)C | 203.267 | 53.2174 | 0.0429 | 4 | 1 | 26 | 58.8 |
|
OCC12COC(O1)C(C=C)S2(=O)=O | C=CC1C2OCC(CO)(O2)S1(=O)=O | false | CCC1C2CCC(CC)(C2)C1(C)C | O=S1(=O)CC2OCC1O2 | 206.219 | 43.5466 | -0.9691 | 5 | 1 | 23 | 72.83 |
CN1C(C=NO)C2=C(SN=C2)C1=N | CN1C(=N)c2sncc2C1C=NO | false | CCCC1C(C)C(C)C2CCCC12 | N=C1NCc2cnsc21 | 196.235 | 49.7252 | 0.91497 | 5 | 2 | 21 | 72.57 |
CC1=NNC(=S)N(O)C(C=C1)C#C | C#CC1C=CC(C)=NNC(=S)N1O | false | CCC1CCC(C)CCC(C)C1C | S=C1NCC=CC=NN1 | 195.247 | 54.2292 | 0.4996 | 3 | 2 | 22 | 47.86 |
CN1SC2=C(CN3CCN=C23)C1=N | Cn1sc2c(c1=N)CN1CCN=C21 | false | CC1CC2C3CCCC3CC2C1C | N=c1[nH]sc2c1CN1CCN=C21 | 194.263 | 50.9587 | 0.14187 | 5 | 1 | 23 | 44.38 |
COC(=C)NC(=S)N1C=CC(N)=N1 | C=C(NC(=S)n1ccc(N)n1)OC | false | CCC(C)CC(C)C1CCC(C)C1 | c1cn[nH]c1 | 198.251 | 53.9201 | 0.3055 | 5 | 2 | 23 | 65.1 |
CCC(C)N(C)CCS(=O)(=O)C#C | C#CS(=O)(=O)CCN(C)C(C)CC | false | CCC(C)C(C)CCC(C)(C)CC | 203.307 | 55.0028 | 0.7222 | 3 | 0 | 30 | 37.38 |
|
CNC(=S)NN=CC1CC(O)C1N | CNC(=S)NN=CC1CC(O)C1N | true | CCC(C)CCCC1CC(C)C1C | C1CCC1 | 202.283 | 55.3746 | -1.2258 | 4 | 4 | 27 | 82.67 |
CCC(CN)NC1=C(Cl)C=C(O)S1 | CCC(CN)Nc1sc(O)cc1Cl | false | CCC(CC)CC1CC(C)CC1C | c1ccsc1 | 220.725 | 57.7499 | 2.2563 | 4 | 3 | 26 | 58.28 |
CC1NC2CS(=O)(=O)C3CC3OC12 | CC1NC2CS(=O)(=O)C3CC3OC12 | true | CC1CC2CC(C)(C)C3CC3CC12 | O=S1(=O)CC2NCC2OC2CC21 | 203.263 | 47.2385 | -0.6988 | 4 | 1 | 26 | 55.4 |
CNCC1(CS(=O)(=O)C1)OCC#C | C#CCOC1(CNC)CS(=O)(=O)C1 | false | CCCCC1(CCC)CC(C)(C)C1 | O=S1(=O)CCC1 | 203.263 | 50.0965 | -0.9772 | 4 | 1 | 26 | 55.4 |
O=S1(=O)CNC2CC22C=NNC=C12 | O=S1(=O)CNC2CC23C=NNC=C31 | false | CC1(C)CCC2CC23CCCCC13 | O=S1(=O)CNC2CC23C=NNC=C31 | 199.235 | 47.4712 | -0.849 | 5 | 2 | 22 | 70.56 |
CC(CN)C1=NC=CC2=C1N=NS2 | CC(CN)c1nccc2snnc12 | false | CCC(C)C1CCCC2CCCC21 | c1cc2snnc2cn1 | 194.263 | 52.6794 | 1.1485 | 5 | 1 | 23 | 64.69 |
C=CC1=COC(CC1)S(=O)(=O)C=C | C=CC1=COC(S(=O)(=O)C=C)CC1 | false | CCC1CCC(C(C)(C)CC)CC1 | C1=COCCC1 | 200.259 | 51.5038 | 1.7511 | 3 | 0 | 25 | 43.37 |
CN1SN=C(C#CC=CC#C)C1=O | C#CC=CC#Cc1nsn(C)c1=O | false | CCCCCCC1CCC(C)C1C | O=c1cns[nH]1 | 190.227 | 52.206 | 0.3827 | 4 | 0 | 19 | 34.89 |
CS(=O)(=O)C1OCOC2(CO)CC12 | CS(=O)(=O)C1OCOC2(CO)CC12 | true | CCC12CCCC(C(C)(C)C)C1C2 | C1OCC2CC2O1 | 208.235 | 43.5926 | -0.8876 | 5 | 1 | 25 | 72.83 |
NC(=O)C=CN1C=C(Cl)C(CO)=C1 | NC(=O)C=Cn1cc(Cl)c(CO)c1 | false | CCC1CC(CCC(C)C)CC1C | c1cc[nH]c1 | 200.625 | 49.8892 | 0.5898 | 3 | 2 | 22 | 68.25 |
COCC=NN1OC(C)=C(Cl)C1=O | COCC=Nn1oc(C)c(Cl)c1=O | false | CCCCCC1CC(C)C(C)C1C | O=c1cco[nH]1 | 204.613 | 48.481 | 0.88342 | 5 | 0 | 22 | 56.73 |
OC1(C#N)C2NC3=C(NSC3=N)C12 | N#CC1(O)C2Nc3c([nH]sc3=N)C21 | false | CCC1(C)C2CC3C(C)CCC3C21 | N=c1s[nH]c2c1NC1CC21 | 194.219 | 45.2389 | -0.29835 | 5 | 4 | 19 | 95.69 |
CN(OC(=N)N1CCCC1)C(N)=S | CN(OC(=N)N1CCCC1)C(N)=S | true | CC(C)C(C)CC(C)C1CCCC1 | C1CCNC1 | 202.283 | 54.1671 | 0.12397 | 3 | 2 | 27 | 65.58 |
CCCONC(=S)NCC#CCN | CCCONC(=S)NCC#CCN | true | CCCCCCC(C)CCCCC | 201.295 | 56.8098 | -0.2458 | 3 | 3 | 28 | 59.31 |
|
CC1(CCCO1)C1=C(N)C=C(O)S1 | CC1(c2sc(O)cc2N)CCCO1 | false | CC1CC(C)C(C2(C)CCCC2)C1 | c1csc(C2CCCO2)c1 | 199.275 | 52.9342 | 2.0615 | 4 | 2 | 26 | 55.48 |
NC12COCC1C=CC1=C2SN=N1 | NC12COCC1C=Cc1nnsc12 | false | CC12CCCC1CCC1CCCC12 | C1=CC2COCC2c2snnc21 | 195.247 | 49.1174 | 0.3653 | 5 | 1 | 22 | 61.03 |
CC1C2CC3=NSC(C)=C3C(O)C12 | Cc1snc2c1C(O)C1C(C)C1C2 | false | CC1CCC2CC3C(C)C3C(C)C12 | c1snc2c1CC1CC1C2 | 195.287 | 51.6588 | 1.92312 | 3 | 1 | 26 | 33.12 |
CCCC1(C)CC1N1SC=CC1=N | CCCC1(C)CC1n1sccc1=N | false | CCCC1(C)CC1C1CCCC1C | N=c1ccsn1C1CC1 | 196.319 | 54.8327 | 2.78027 | 3 | 1 | 29 | 28.78 |
CC12CN(C1C(C=C)=CC2)C(N)=S | C=CC1=CCC2(C)CN(C(N)=S)C12 | false | CCC1CCC2(C)CC(C(C)C)C12 | C1=CC2NCC2C1 | 194.303 | 58.2834 | 1.4366 | 1 | 1 | 27 | 29.26 |
CCC=CC=CC(C)=CS(C)(=O)=O | CCC=CC=CC(C)=CS(C)(=O)=O | true | CCCCCCC(C)CC(C)(C)C | 200.303 | 57.1718 | 2.4572 | 2 | 0 | 29 | 34.14 |
|
CCN1SC=C2NC(=O)C(=N)N=C12 | CCn1scc2[nH]c(=O)c(=N)nc1-2 | false | CCC1CCC2CC(C)C(C)CC12 | N=c1nc2[nH]scc-2[nH]c1=O | 196.235 | 48.8754 | 0.23707 | 5 | 2 | 21 | 74.53 |
CC1=CC2=C(S1)C(O)CC2CC=C | C=CCC1CC(O)c2sc(C)cc21 | false | CCCC1CC(C)C2CC(C)CC12 | c1cc2c(s1)CCC2 | 194.299 | 56.1878 | 3.15332 | 2 | 1 | 27 | 20.23 |
ON1C2C=CC=C2CC=CNC1=S | ON1C(=S)NC=CCC2=CC=CC21 | false | CC1CCCCC2CCCC2C1C | S=C1NC=CCC2=CC=CC2N1 | 194.259 | 54.1272 | 1.3343 | 2 | 2 | 23 | 35.5 |
CC1=NN(C(=S)N(N)C=C)C(=O)C1 | C=CN(N)C(=S)N1N=C(C)CC1=O | false | CCC(C)C(C)C1CC(C)CC1C | O=C1CC=NN1 | 198.251 | 53.3934 | 0.1987 | 4 | 1 | 23 | 61.93 |
CCC1N=C(CC#N)NNS1(=O)=O | CCC1N=C(CC#N)NNS1(=O)=O | true | CCCC1CCC(C)(C)C(CC)C1 | O=S1(=O)CN=CNN1 | 202.239 | 46.9352 | -0.52772 | 5 | 2 | 23 | 94.35 |
CN(C)C1CC1(N)CS(=O)(=O)NO | CN(C)C1CC1(N)CS(=O)(=O)NO | true | CCC(C)(C)CC1(C)CC1C(C)C | C1CC1 | 209.271 | 47.7194 | -1.6736 | 5 | 3 | 28 | 95.66 |
ON=C(ON1CC=CS1(=O)=O)C#C | C#CC(=NO)ON1CC=CS1(=O)=O | false | CCC(CC)CC1CCCC1(C)C | O=S1(=O)C=CCN1 | 202.191 | 43.9053 | -0.502 | 5 | 1 | 19 | 79.2 |
OC12C=NNC1C21NC(=S)N2CC12 | OC12C=NNC1C21NC(=S)N2CC21 | false | CC1CC2(C3CC13)C1CCCC12C | S=C1NC2(C3C=NNC32)C2CN12 | 196.235 | 49.3242 | -2.0002 | 4 | 3 | 21 | 59.66 |
CC1=C2N3C(=NN=C3N)C2=C(O)S1 | Cc1sc(O)c2c1-n1c(N)nnc1-2 | false | CC1CCC2C1C1C(C)CC(C)C21 | c1scc2c1-c1nncn1-2 | 194.219 | 49.0442 | 0.90542 | 6 | 2 | 19 | 76.96 |
NNC(=S)NC1=CC2COC1CO2 | NNC(=S)NC1=CC2COC1CO2 | true | CCC(C)CC1CC2CCC1CC2 | C1=CC2COC1CO2 | 201.251 | 50.6198 | -0.9943 | 4 | 3 | 24 | 68.54 |
CC(C=NN)C1=C(C=C(C)S1)C#C | C#Cc1cc(C)sc1C(C)C=NN | false | CCCC(C)C1CC(C)CC1CC | c1ccsc1 | 192.287 | 58.0854 | 2.08582 | 3 | 1 | 25 | 38.38 |
NC=C1OCOC(CC=C)S1(=O)=O | C=CCC1OCOC(=CN)S1(=O)=O | false | CCCC1CCCC(CC)C1(C)C | C=C1OCOCS1(=O)=O | 205.235 | 46.8292 | 0.0653 | 5 | 1 | 24 | 78.62 |
CN1CC(C2=CON=N2)S(=O)(=O)C1 | CN1CC(c2conn2)S(=O)(=O)C1 | false | CC1CC(C2CCCC2)C(C)(C)C1 | O=S1(=O)CNCC1c1conn1 | 203.223 | 43.4558 | -0.5716 | 6 | 0 | 22 | 76.3 |
CC#CC1ON=C2N(OC=C2Cl)O1 | CC#CC1ON=C2C(Cl)=CON2O1 | false | CCCC1CCC2C(C)CCC2C1 | C1=CC2=NOCON2O1 | 200.581 | 43.703 | 0.9385 | 5 | 0 | 18 | 43.29 |
S=C1NOC(C=CN1)C1=CON=C1 | S=C1NC=CC(c2cnoc2)ON1 | false | CC1CCCC(C2CCCC2)CC1 | S=C1NC=CC(c2cnoc2)ON1 | 197.219 | 48.3384 | 0.6387 | 4 | 2 | 20 | 59.32 |
CN(C)CC1=C(Cl)C(=O)NC(=N)N1 | CN(C)Cc1[nH]c(=N)[nH]c(=O)c1Cl | false | CC(C)CC1CC(C)CC(C)C1C | N=c1[nH]ccc(=O)[nH]1 | 202.645 | 49.6691 | -0.10253 | 3 | 3 | 24 | 75.74 |
O=CCC1OC2CS(=O)(=O)COC12 | O=CCC1OC2CS(=O)(=O)COC12 | true | CCCC1CC2CC(C)(C)CCC12 | O=S1(=O)COC2COC2C1 | 206.219 | 42.8688 | -0.8861 | 5 | 0 | 23 | 69.67 |
C1CC2(ON=CCC12)C1=CSN=N1 | C1=NOC2(c3csnn3)CCC2C1 | false | C1CCC(C23CCCCC2CC3)C1 | C1=NOC2(c3csnn3)CCC2C1 | 195.247 | 48.505 | 1.5495 | 5 | 0 | 22 | 47.37 |
CC1=C2N=C(OC2=CS1)C(N)CO | Cc1scc2oc(C(N)CO)nc12 | false | CCC(C)C1CC2CCC(C)C2C1 | c1nc2cscc2o1 | 198.247 | 50.6372 | 1.18982 | 5 | 2 | 23 | 72.28 |
ON=C1CC2=C(C1)C1=C(O2)SC=N1 | ON=C1Cc2oc3scnc3c2C1 | false | CCC1CC2CC3CCCC3C2C1 | N=C1Cc2oc3scnc3c2C1 | 194.215 | 48.5155 | 1.8181 | 5 | 1 | 19 | 58.62 |
O=S1(=O)NOCC=C1C1=CN=CO1 | O=S1(=O)NOCC=C1c1cnco1 | false | CC1(C)CCCCC1C1CCCC1 | O=S1(=O)NOCC=C1c1cnco1 | 202.191 | 42.4875 | -0.1199 | 5 | 1 | 19 | 81.43 |
CC#CC1=C(SC(=C1)C#C)C(C)O | C#Cc1cc(C#CC)c(C(C)O)s1 | false | CCCC1CC(CC)CC1C(C)C | c1ccsc1 | 190.267 | 55.4398 | 2.1541 | 2 | 1 | 23 | 20.23 |
CC12CCC(NS(=O)(=O)N1)C(=O)C2 | CC12CCC(NS(=O)(=O)N1)C(=O)C2 | true | CC1CC2(C)CCC1CC(C)(C)C2 | O=C1CC2CCC1NS(=O)(=O)N2 | 204.251 | 46.2422 | -0.6957 | 3 | 2 | 25 | 75.27 |
CN(OC1CCC1)C(=S)NCCO | CN(OC1CCC1)C(=S)NCCO | true | CCCCC(C)C(C)CC1CCC1 | C1CCC1 | 204.295 | 54.1735 | 0.2691 | 3 | 2 | 29 | 44.73 |
C(OC1CC2NC2C1)C1=NN=NS1 | C(OC1CC2NC2C1)c1nnns1 | false | C1CCC(CCC2CC3CC3C2)C1 | C(OC1CC2NC2C1)c1nnns1 | 198.251 | 46.2267 | -0.0475 | 6 | 1 | 23 | 69.84 |
CC1NC(=S)NCC=CC(N)C1O | CC1NC(=S)NCC=CC(N)C1O | true | CC1CCCCC(C)C(C)C(C)C1 | S=C1NCC=CCCCN1 | 201.295 | 56.3206 | -0.903 | 3 | 4 | 28 | 70.31 |
NC1(CO)C2CC(CC12)S(O)(=O)=O | NC1(CO)C2CC(S(=O)(=O)O)CC21 | false | CCC1(C)C2CC(C(C)(C)C)CC21 | C1CC2CC2C1 | 207.251 | 45.5548 | -1.0276 | 4 | 3 | 26 | 100.62 |
NCC1=CC2=NC3=C(C=CO3)N2S1 | NCc1cc2nc3occc3n2s1 | false | CCC1CC2CC3CCCC3C2C1 | c1cc2c(nc3ccsn32)o1 | 193.231 | 50.7324 | 1.6007 | 5 | 1 | 20 | 56.46 |
C=C1NC(=S)NC1C1CCC(=O)C1 | C=C1NC(=S)NC1C1CCC(=O)C1 | true | CC1CCC(C2CC(C)CC2C)C1 | C=C1NC(=S)NC1C1CCC(=O)C1 | 196.275 | 54.1454 | 0.7156 | 2 | 2 | 25 | 41.13 |
CC(CC=CNC=O)N(C)C(N)=S | CC(CC=CNC=O)N(C)C(N)=S | true | CCCCCCC(C)C(C)C(C)C | 201.295 | 56.9671 | 0.2001 | 2 | 2 | 28 | 58.36 |
|
CC1=CSC(=N)N1C(N)=CC(N)=O | Cc1csc(=N)n1C(N)=CC(N)=O | false | CC(C)CC(C)C1C(C)CCC1C | N=c1[nH]ccs1 | 198.251 | 50.5555 | -0.42011 | 5 | 3 | 23 | 97.89 |
CCOS(=O)(=O)N(C)C(=N)C(C)C | CCOS(=O)(=O)N(C)C(=N)C(C)C | true | CCCC(C)(C)C(C)C(C)C(C)C | 208.283 | 50.8735 | 0.83277 | 4 | 1 | 29 | 70.46 |
|
CC1=C(C2OC2C=C)S(=O)(=O)OC1 | C=CC1OC1C1=C(C)COS1(=O)=O | false | CCC1CC1C1C(C)CCC1(C)C | O=S1(=O)OCC=C1C1CO1 | 202.231 | 46.4298 | 0.5738 | 4 | 0 | 23 | 55.9 |
CC1N=C(N)C(=O)C1C1=CC=NS1 | CC1N=C(N)C(=O)C1c1ccns1 | false | CC1CC(C)C(C2CCCC2)C1C | O=C1C=NCC1c1ccns1 | 195.247 | 50.9464 | 0.5551 | 5 | 1 | 22 | 68.34 |
ClC1=C(C#CC=C)N2C=NOC2=C1 | C=CC#Cc1c(Cl)cc2oncn12 | false | CCCCC1C(C)CC2CCCC21 | c1cc2oncn2c1 | 192.605 | 49.543 | 2.1182 | 3 | 0 | 18 | 30.44 |
ClC1=CN(OCC=C)C=C1CC#C | C#CCc1cn(OCC=C)cc1Cl | false | CCCCC1CC(C)C(CCC)C1 | c1cc[nH]c1 | 195.649 | 53.623 | 1.9318 | 2 | 0 | 23 | 14.16 |
CON=C1NC(C2CC12)S(N)(=O)=O | CON=C1NC(S(N)(=O)=O)C2CC12 | false | CCCC1CC(C(C)(C)C)C2CC12 | N=C1NCC2CC12 | 205.239 | 46.0719 | -1.1998 | 4 | 2 | 24 | 93.78 |
CC1CNC2=NC=C(Cl)C=C2NN1 | CC1CNc2ncc(Cl)cc2NN1 | false | CC1CCC2CCC(C)CC2CC1 | c1cnc2c(c1)NNCCN2 | 198.657 | 53.9571 | 1.4655 | 4 | 3 | 24 | 48.98 |
CCOC(CO)C(C)(N)S(N)(=O)=O | CCOC(CO)C(C)(N)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C(C)(C)C | 212.271 | 48.1994 | -1.6528 | 5 | 3 | 29 | 115.64 |
|
CC=C1CNCC(=N)N(C)S1(=O)=O | CC=C1CNCC(=N)N(C)S1(=O)=O | true | CCC1CCCC(C)C(C)C1(C)C | C=C1CNCC(=N)NS1(=O)=O | 203.267 | 51.0362 | -0.26773 | 4 | 2 | 26 | 73.26 |
CC1C=CNC(=S)N(CC1O)C=C | C=CN1CC(O)C(C)C=CNC1=S | false | CCC1CC(C)C(C)CCCC1C | S=C1NC=CCCCN1 | 198.291 | 56.9475 | 0.8307 | 2 | 2 | 27 | 35.5 |
CC1C2N(C1S(=O)(=O)C2=O)C(N)=S | CC1C2C(=O)S(=O)(=O)C1N2C(N)=S | false | CC(C)C1C2C(C)C1C(C)(C)C2C | O=C1C2CC(N2)S1(=O)=O | 220.275 | 49.2912 | -1.1686 | 4 | 1 | 21 | 80.47 |
CS(=O)(=O)NCC(N)C1NC1CN | CS(=O)(=O)NCC(N)C1NC1CN | true | CCC1CC1C(C)CCC(C)(C)C | C1CN1 | 208.287 | 50.588 | -2.838 | 5 | 4 | 29 | 120.15 |
CCNCC(=C)CC1=NSC(=O)N1 | C=C(CNCC)Cc1nsc(=O)[nH]1 | false | CCCCC(C)CC1CCC(C)C1 | O=c1[nH]cns1 | 199.279 | 54.1224 | 0.5396 | 4 | 2 | 26 | 57.78 |
CC1C(=O)NC1(C=O)C1=CSN=C1 | CC1C(=O)NC1(C=O)c1cnsc1 | false | CCC1(C2CCCC2)CC(C)C1C | O=C1CC(c2cnsc2)N1 | 196.231 | 47.1627 | 0.3032 | 4 | 1 | 21 | 59.06 |
CCC1NC(CN)C2=NSC(C)=C12 | CCC1NC(CN)c2nsc(C)c21 | false | CCC1CC(CC)C2C(C)CCC12 | c1snc2c1CNC2 | 197.307 | 54.8141 | 1.50562 | 4 | 2 | 28 | 50.94 |
CC1C2ONC(=S)N(C)OC1C2O | CC1C2ONC(=S)N(C)OC1C2O | true | CC1CCC2C(C)C(CC1C)C2C | S=C1NOC2CC(C2)ON1 | 204.251 | 48.4135 | -0.5827 | 4 | 2 | 25 | 53.96 |
O=S1(=O)CCC1C12CC(CO1)C=C2 | O=S1(=O)CCC1C12C=CC(CO1)C2 | false | CC1(C)CCC1C12CCC(CC1)C2 | O=S1(=O)CCC1C12C=CC(CO1)C2 | 200.259 | 48.1218 | 0.5186 | 3 | 0 | 25 | 43.37 |
CC(C)C1=C(O)N=C(CCCO)S1 | CC(C)c1sc(CCCO)nc1O | false | CCCCC1CC(C)C(C(C)C)C1 | c1cscn1 | 201.291 | 53.2746 | 1.897 | 4 | 2 | 28 | 53.35 |
CCC(=O)C(O)(CO)S(=O)(=O)C#C | C#CS(=O)(=O)C(O)(CO)C(=O)CC | false | CCC(C)C(C)(CC)C(C)(C)CC | 206.219 | 45.0864 | -1.3481 | 5 | 2 | 23 | 91.67 |
|
C#CC1OC1C1CC2=NSC=C2O1 | C#CC1OC1C1Cc2nscc2O1 | false | CCC1CC1C1CC2CCCC2C1 | c1snc2c1OC(C1CO1)C2 | 193.227 | 47.728 | 0.8472 | 4 | 0 | 20 | 34.65 |
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