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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(CNCCN)C1=CC(Cl)=CS1 | CC(CNCCN)c1cc(Cl)cs1 | false | CCCCCC(C)C1CCC(C)C1 | c1ccsc1 | 218.753 | 59.6681 | 2.0533 | 3 | 2 | 28 | 38.05 |
CNC(=CC(O)=O)C1=CSC=C1Cl | CNC(=CC(=O)O)c1cscc1Cl | false | CCC(CC(C)C)C1CCCC1C | c1ccsc1 | 217.677 | 54.0015 | 2.0464 | 3 | 2 | 21 | 49.33 |
CCC=C1OC2=C(C)SC=C2C1=C | C=c1c(=CCC)oc2c(C)scc12 | false | CCCC1CC2C(C)CCC2C1C | C=c1oc2cscc2c1=C | 192.283 | 58.356 | 2.40352 | 2 | 0 | 25 | 13.14 |
CC(C)N1C(C)=C(N)C2=C1N=CS2 | Cc1c(N)c2scnc2n1C(C)C | false | CC(C)C1C(C)C(C)C2CCCC21 | c1cc2scnc2[nH]1 | 195.291 | 57.1444 | 2.56932 | 4 | 1 | 26 | 43.84 |
CCS(=O)(=O)C1CC2=CNC(=O)N12 | CCS(=O)(=O)C1Cc2c[nH]c(=O)n21 | false | CCC(C)(C)C1CC2CCC(C)C21 | O=c1[nH]cc2n1CC2 | 202.235 | 47.2545 | -0.3342 | 4 | 1 | 23 | 71.93 |
CCC1=C(CC(O)C#C)SC(O)=C1 | C#CC(O)Cc1sc(O)cc1CC | false | CCC(C)CC1CC(C)CC1CC | c1ccsc1 | 196.271 | 53.9056 | 1.5527 | 3 | 2 | 25 | 40.46 |
OC(C=C)C(C=O)C1=COC=C1Cl | C=CC(O)C(C=O)c1cocc1Cl | false | CCC(C)C(CC)C1CCCC1C | c1ccoc1 | 200.621 | 48.7268 | 1.7624 | 3 | 1 | 22 | 50.44 |
O=S1(=O)CC(=NNCC2OC12)C#N | N#CC1=NNCC2OC2S(=O)(=O)C1 | false | CCC1CCCC2CC2C(C)(C)C1 | O=S1(=O)CC=NNCC2OC21 | 201.207 | 43.4985 | -1.39112 | 6 | 1 | 20 | 94.85 |
O=C1NC2=CCCS(=O)(=O)C2C=C1 | O=C1C=CC2C(=CCCS2(=O)=O)N1 | false | CC1CCC2C(CCCC2(C)C)C1 | O=C1C=CC2C(=CCCS2(=O)=O)N1 | 199.231 | 47.5575 | -0.2566 | 3 | 1 | 22 | 63.24 |
ClC1=C(SN2N=CN=C12)C#CC#N | N#CC#Cc1sn2ncnc2c1Cl | false | CCCCC1CC2CCCC2C1C | c1nc2ccsn2n1 | 208.633 | 48.365 | 1.31928 | 5 | 0 | 14 | 53.98 |
CCC(C=C)C(C)=CCS(C)(=O)=O | C=CC(CC)C(C)=CCS(C)(=O)=O | false | CCC(CC)C(C)CCC(C)(C)C | 202.319 | 57.4458 | 2.1895 | 2 | 0 | 31 | 34.14 |
|
O=S1(=O)CCC2=C(C=CN2)C=CN1 | O=S1(=O)CCc2[nH]ccc2C=CN1 | false | CC1(C)CCCC2CCCC2CC1 | O=S1(=O)CCc2[nH]ccc2C=CN1 | 198.247 | 50.4532 | 0.4609 | 2 | 2 | 23 | 61.96 |
CCC1C2COCCC12S(N)(=O)=O | CCC1C2COCCC12S(N)(=O)=O | true | CCC1C2CCCCC12C(C)(C)C | C1CC2CC2CO1 | 205.279 | 48.5452 | 0.09 | 3 | 1 | 28 | 69.39 |
CN1OCC2(CCC2)N(C)S1(=O)=O | CN1OCC2(CCC2)N(C)S1(=O)=O | true | CC1CCC2(CCC2)C(C)C1(C)C | O=S1(=O)NOCC2(CCC2)N1 | 206.267 | 46.9798 | -0.0373 | 3 | 0 | 27 | 49.85 |
CNC(CC=NOC)S(=O)(=O)OC | CNC(CC=NOC)S(=O)(=O)OC | true | CCCCCC(CC)C(C)(C)CC | 210.255 | 48.8945 | -0.4696 | 6 | 1 | 27 | 76.99 |
|
ON=CNCC(=C)C1=CNC=C1Cl | C=C(CNC=NO)c1c[nH]cc1Cl | false | CCCCCC(C)C1CCCC1C | c1cc[nH]c1 | 199.641 | 53.1179 | 1.6884 | 2 | 3 | 23 | 60.41 |
C=C1C=CN=C1NC(=S)NC1CC1 | C=C1C=CN=C1NC(=S)NC1CC1 | true | CC(CC1CC1)CC1CCCC1C | C=C1C=CN=C1NC(=S)NC1CC1 | 193.275 | 57.6064 | 1.0949 | 2 | 2 | 24 | 36.42 |
ClC1=C2CNC(=N)NCCC(O2)=C1 | N=C1NCCc2cc(Cl)c(o2)CN1 | false | CC1CCCC2CC(C)C(CC1)C2 | N=C1NCCc2ccc(o2)CN1 | 199.641 | 49.9911 | 1.10307 | 2 | 3 | 23 | 61.05 |
COC1C(O)C11COCCS1(=O)=O | COC1C(O)C12COCCS2(=O)=O | false | CCC1C(C)C12CCCCC2(C)C | O=S1(=O)CCOCC12CC2 | 208.235 | 44.1406 | -1.4403 | 5 | 1 | 25 | 72.83 |
CN(C)C1=C(C=O)C2=C(S1)C=NO2 | CN(C)c1sc2cnoc2c1C=O | false | CCC1C(C(C)C)CC2CCCC21 | c1cc2oncc2s1 | 196.231 | 51.6005 | 1.7678 | 5 | 0 | 21 | 46.34 |
O=C1OC2=C3SC=CN3C(C#C)=C12 | C#Cc1c2c(c3sccn13)OC2=O | false | CCC1C2CCCC2C2CC(C)C12 | O=C1Oc2c1cn1ccsc21 | 189.195 | 48.1675 | 1.5147 | 4 | 0 | 16 | 30.71 |
O=S1(=O)OC2=CC3=CN=CN3C2=C1 | O=S1(=O)C=c2c(cc3cncn23)O1 | false | CC1(C)CC2CC3CCCC3C2C1 | O=S1(=O)C=c2c(cc3cncn23)O1 | 196.187 | 44.4228 | -0.4866 | 5 | 0 | 17 | 60.67 |
CON1N=C(CCC=O)SC1=NC | CN=c1sc(CCC=O)nn1OC | false | CCCCC1CC(CC)C(CC)C1 | N=c1[nH]ncs1 | 201.251 | 48.48 | -0.335 | 6 | 0 | 24 | 56.48 |
CC12OC1CC1C2=CC2=CSN=C12 | CC12OC1CC1C2=Cc2csnc21 | false | CC12CC1CC1C3CCCC3CC12 | C1=C2C(CC3OC23)c2nscc21 | 191.255 | 50.727 | 2.1849 | 3 | 0 | 22 | 25.42 |
OCC1=C(Cl)C2=C(S1)C(=O)NC2=C | C=C1NC(=O)c2sc(CO)c(Cl)c21 | false | CCC1CC2C(C)CC(C)C2C1C | C=C1NC(=O)c2sccc21 | 215.661 | 51.752 | 1.6079 | 3 | 2 | 19 | 49.33 |
CC(C=C)=CC(N)(C=C)S(O)(=O)=O | C=CC(C)=CC(N)(C=C)S(=O)(=O)O | false | CCC(C)CC(C)(CC)C(C)(C)C | 203.263 | 52.618 | 0.8475 | 3 | 2 | 26 | 80.39 |
|
CCN(C)C1=C(O)SC(CCO)=C1 | CCN(C)c1cc(CCO)sc1O | false | CCCC1CC(C)C(C(C)CC)C1 | c1ccsc1 | 201.291 | 55.7176 | 1.4446 | 4 | 2 | 28 | 43.7 |
CN1SC=C(NC2=CC=CN2)C1=N | Cn1scc(Nc2ccc[nH]2)c1=N | false | CC1CCC(CC2CCCC2)C1C | N=c1[nH]scc1Nc1ccc[nH]1 | 194.263 | 53.2201 | 1.63777 | 4 | 3 | 23 | 56.6 |
CNC(=S)NC(CN)C=CC1CN1 | CNC(=S)NC(C=CC1CN1)CN | false | CCC(C)CC(CC)CCC1CC1 | C1CN1 | 200.311 | 58.5665 | -1.0644 | 3 | 4 | 29 | 72.02 |
CC(CO)CC(C)(O)C1=CSC=C1 | CC(CO)CC(C)(O)c1ccsc1 | false | CCC(C)CC(C)(C)C1CCCC1 | c1ccsc1 | 200.303 | 54.7566 | 1.9741 | 3 | 2 | 29 | 40.46 |
CCC1(O)CC(=C)S(=O)(=O)C1NC | C=C1CC(O)(CC)C(NC)S1(=O)=O | false | CCC1C(C)(CC)CC(C)C1(C)C | C=C1CCCS1(=O)=O | 205.279 | 50.7653 | 0.0052 | 4 | 2 | 28 | 66.4 |
CN1CC(N)C2=C(Cl)C(O)=C(N)N12 | CN1CC(N)c2c(Cl)c(O)c(N)n21 | false | CC1CC(C)C2C(C)C(C)C(C)C12 | c1cc2n(c1)NCC2 | 202.645 | 51.4556 | 0.0105 | 5 | 3 | 24 | 80.44 |
CC1CNCS(=O)(=O)C(C)=CC1C | CC1=CC(C)C(C)CNCS1(=O)=O | false | CC1CCCC(C)(C)C(C)CC1C | O=S1(=O)C=CCCCNC1 | 203.307 | 53.8745 | 1.1379 | 3 | 1 | 30 | 46.17 |
CN1CC(ONC1=S)C(=C)OC=C | C=COC(=C)C1CN(C)C(=S)NO1 | false | CCCC(C)C1CCC(C)C(C)C1 | S=C1NCCON1 | 200.263 | 53.6587 | 0.7803 | 3 | 1 | 25 | 33.73 |
CC1CS(=O)(=O)C1C1=C(C)C=CN1 | Cc1cc[nH]c1C1C(C)CS1(=O)=O | false | CC1CCCC1C1C(C)CC1(C)C | O=S1(=O)CCC1c1ccc[nH]1 | 199.275 | 51.2215 | 1.42872 | 2 | 1 | 26 | 49.93 |
CC1OC(C=C)=CC2=C1OC(=O)S2 | C=CC1=Cc2sc(=O)oc2C(C)O1 | false | CCC1CC(C)C2CC(C)CC2C1 | O=c1oc2c(s1)C=COC2 | 196.227 | 50.529 | 2.3194 | 4 | 0 | 21 | 39.44 |
NC(=S)N1CCOC1=CC=CC=O | NC(=S)N1CCOC1=CC=CC=O | true | CCCCCC1CCCC1C(C)C | C=C1NCCO1 | 198.247 | 52.7304 | 0.1587 | 3 | 1 | 23 | 55.56 |
CN(C(=O)CN)C1=C(N=CS1)C#C | C#Cc1ncsc1N(C)C(=O)CN | false | CCC(C)C(C)C1CCCC1CC | c1cscn1 | 195.247 | 52.5134 | 0.0459 | 4 | 1 | 22 | 59.22 |
C=C(NC=O)C1(CNC(=S)N1)C#C | C#CC1(C(=C)NC=O)CNC(=S)N1 | false | CCCC(C)C1(CC)CCC(C)C1 | S=C1NCCN1 | 195.247 | 53.6401 | -0.9042 | 2 | 3 | 22 | 53.16 |
NC(=S)N1NC2=C(C=COC2)C1=O | NC(=S)n1[nH]c2c(c1=O)C=COC2 | false | CC(C)C1CC2CCCCC2C1C | O=c1[nH][nH]c2c1C=COC2 | 197.219 | 51.0591 | -0.231 | 4 | 2 | 20 | 73.04 |
CC(O)CCC(C1CC1)S(O)(=O)=O | CC(O)CCC(C1CC1)S(=O)(=O)O | false | CC(C)CCC(C1CC1)C(C)(C)C | C1CC1 | 208.279 | 48.9754 | 0.8138 | 3 | 2 | 29 | 74.6 |
CC#CC(O)C1(C)CS(=O)(=O)C=C1 | CC#CC(O)C1(C)C=CS(=O)(=O)C1 | false | CCCC(C)C1(C)CCC(C)(C)C1 | O=S1(=O)C=CCC1 | 200.259 | 50.4906 | 0.319 | 3 | 1 | 25 | 54.37 |
NN=C1CC=CC2=C(N1)C(=O)SN2 | NN=C1CC=Cc2[nH]sc(=O)c2N1 | false | CCC1CCCC2CCC(C)C2C1 | N=C1CC=Cc2[nH]sc(=O)c2N1 | 196.235 | 53.8358 | 0.5374 | 4 | 3 | 21 | 83.27 |
CC1C2CCC11COS(=O)(=O)N1C2 | CC1C2CCC13COS(=O)(=O)N3C2 | false | CC1C2CCC13CCC(C)(C)C3C2 | O=S1(=O)OCC23CCC(CN21)C3 | 203.263 | 46.1968 | 0.3619 | 3 | 0 | 26 | 46.61 |
CC1NC2CNC2C2=C1NC(=O)S2 | CC1NC2CNC2c2sc(=O)[nH]c21 | false | CC1CC2C(C)CC3CCC3C2C1 | O=c1[nH]c2c(s1)C1NCC1NC2 | 197.263 | 51.0221 | 0.1135 | 4 | 3 | 24 | 56.92 |
CN(OC(C)(C)CCC=C)C(N)=S | C=CCCC(C)(C)ON(C)C(N)=S | false | CCCCC(C)(C)CC(C)C(C)C | 202.323 | 59.1434 | 1.8382 | 2 | 1 | 31 | 38.49 |
|
CC1=NC(CCS(=O)(=O)C#N)=NO1 | Cc1nc(CCS(=O)(=O)C#N)no1 | false | CCC(C)(C)CCC1CCC(C)C1 | c1ncon1 | 201.207 | 42.1388 | -0.1836 | 6 | 0 | 20 | 96.85 |
COC1=C(Cl)C(=NN=CC1=O)C#N | COc1c(Cl)c(C#N)nncc1=O | false | CCC1CCCC(C)C(CC)C1C | O=c1cccnnc1 | 197.581 | 44.579 | 0.37048 | 5 | 0 | 17 | 75.87 |
CN=C1C=C(C)N=CC(Cl)=C1C=C | C=Cc1c(Cl)cnc(C)cc1=NC | false | CCC1CC(C)CCC(C)C1CC | N=c1cccncc1 | 194.665 | 55.562 | 2.21692 | 2 | 0 | 24 | 25.25 |
CCCN(C)C1=C2C(C)NC2=NS1 | CCCN(C)c1snc2c1C(C)N2 | false | CCCC(C)C1CCC2CC(C)C21 | c1snc2c1CN2 | 197.307 | 57.7127 | 2.4758 | 4 | 1 | 28 | 28.16 |
NN(C=C)C(=O)CC1=CC(Cl)=CO1 | C=CN(N)C(=O)Cc1cc(Cl)co1 | false | CCC(C)C(C)CC1CCC(C)C1 | c1ccoc1 | 200.625 | 48.6524 | 1.3213 | 3 | 1 | 22 | 59.47 |
O=C1NN2C(SC(C#C)=C2C#N)=N1 | C#Cc1sc2nc(=O)[nH]n2c1C#N | false | CCC1CC2CC(C)CC2C1CC | O=c1nc2sccn2[nH]1 | 190.187 | 46.3397 | -0.06292 | 5 | 1 | 15 | 73.95 |
CC1OC(C2NC12)C1=C(Cl)C=CN1 | CC1OC(c2[nH]ccc2Cl)C2NC12 | false | CC1CCCC1C1CC(C)C2CC21 | c1c[nH]c(C2OCC3NC32)c1 | 198.653 | 49.8024 | 1.4683 | 2 | 2 | 24 | 46.96 |
CC(CN)N1CCOS(=O)(=O)CC1 | CC(CN)N1CCOS(=O)(=O)CC1 | true | CCC(C)C1CCCC(C)(C)CC1 | O=S1(=O)CCNCCO1 | 208.283 | 49.8282 | -1.0044 | 5 | 1 | 29 | 72.63 |
COC(=C)N(C=NC)C1=NSC=C1 | C=C(OC)N(C=NC)c1ccsn1 | false | CCCC(C(C)CC)C1CCCC1 | c1cnsc1 | 197.263 | 55.158 | 1.7252 | 4 | 0 | 24 | 37.72 |
NC1=C2C(OC3=C2C(=O)OC3)=NS1 | Nc1snc2oc3c(c12)C(=O)OC3 | false | CC1CCC2CC3CCC(C)C3C12 | O=C1OCc2oc3nscc3c21 | 196.187 | 45.4179 | 1.1419 | 6 | 1 | 17 | 78.35 |
CC1CNC1(CCN)CS(O)(=O)=O | CC1CNC1(CCN)CS(=O)(=O)O | false | CCCC1(CC(C)(C)C)CCC1C | C1CNC1 | 208.283 | 49.9847 | -0.7989 | 4 | 3 | 29 | 92.42 |
CC(C)C1=C(Cl)C(=O)C=NC(=N)O1 | CC(C)c1oc(=N)ncc(=O)c1Cl | false | CC1CCC(C)C(C)C(C(C)C)C1 | N=c1ncc(=O)cco1 | 200.625 | 47.7267 | 1.29107 | 4 | 1 | 22 | 66.95 |
OS(=O)(=O)C1=C(CNC=O)CCC1 | O=CNCC1=C(S(=O)(=O)O)CCC1 | false | CCCCC1CCCC1C(C)(C)C | C1=CCCC1 | 205.235 | 46.4923 | 0.0582 | 3 | 2 | 24 | 83.47 |
CC1NC1C(C)(CO)OS(C)(=O)=O | CC1NC1C(C)(CO)OS(C)(=O)=O | true | CCC(C)(CC(C)(C)C)C1CC1C | C1CN1 | 209.267 | 47.8053 | -0.9261 | 5 | 2 | 28 | 85.54 |
CCN1C(N)=C(Cl)C=C1N(C)C=O | CCn1c(N(C)C=O)cc(Cl)c1N | false | CCC(C)C1CC(C)C(C)C1CC | c1cc[nH]c1 | 201.657 | 53.9954 | 1.3362 | 3 | 1 | 25 | 51.26 |
CNC1=CC=CC=C1C1=CC=NS1 | CNc1ccccc1-c1ccns1 | false | CCC1CCCCC1C1CCCC1 | c1ccc(-c2ccns2)cc1 | 190.271 | 57.0967 | 2.8518 | 3 | 1 | 23 | 24.92 |
CCNC1=C(C#C)S(=O)(=O)N(N)C1 | C#CC1=C(NCC)CN(N)S1(=O)=O | false | CCCC1CC(C)C(C)(C)C1CC | O=S1(=O)C=CCN1 | 201.251 | 49.3489 | -1.0402 | 4 | 2 | 24 | 75.43 |
CNCCN1CC(=C)CNS1(=O)=O | C=C1CNS(=O)(=O)N(CCNC)C1 | false | CCCCC1CC(C)CCC1(C)C | C=C1CNS(=O)(=O)NC1 | 205.283 | 51.5622 | -1.088 | 3 | 2 | 28 | 61.44 |
NC(=S)N1C=C(N)C(=N1)C(O)C#C | C#CC(O)c1nn(C(N)=S)cc1N | false | CCC(C)C1CC(C(C)C)CC1C | c1cn[nH]c1 | 196.235 | 52.6156 | -0.7764 | 5 | 3 | 21 | 90.09 |
NC(=N)C12NCC(NS1(=O)=O)C=C2 | N=C(N)C12C=CC(CN1)NS2(=O)=O | false | CC(C)C12CCC(CC1)CC2(C)C | O=S1(=O)NC2C=CC1NC2 | 202.239 | 47.6313 | -1.92033 | 4 | 4 | 23 | 108.07 |
NC1(C=C)C2CC1C1=C(N2)SC=C1 | C=CC1(N)C2CC1c1ccsc1N2 | false | CCC1(C)C2CC3CCCC3C1C2 | c1cc2c(s1)NC1CC2C1 | 192.287 | 56.2031 | 1.913 | 3 | 2 | 25 | 38.05 |
CC#CC1NS(=O)(=O)C2(O)CC12N | CC#CC1NS(=O)(=O)C2(O)CC12N | true | CCCC1CC(C)(C)C2(C)CC12C | O=S1(=O)NCC2CC21 | 202.235 | 45.7787 | -1.8989 | 4 | 3 | 23 | 92.42 |
CCC(=O)C1=C(SN=C1NO)C#N | CCC(=O)c1c(NO)nsc1C#N | false | CCC(C)C1C(CC)CCC1CC | c1cnsc1 | 197.219 | 46.8597 | 1.40858 | 6 | 2 | 20 | 86.01 |
CC1CN2C3C1C3C1=C2C(=O)NS1 | CC1CN2c3c(s[nH]c3=O)C3C1C32 | false | CC1CCC2C1C1CC(C)C3C2C13 | O=c1[nH]sc2c1N1CCC3C2C31 | 194.259 | 51.4687 | 0.9881 | 3 | 1 | 23 | 36.1 |
C=CC1(CNC1)OCC1=NSC=N1 | C=CC1(OCc2ncsn2)CNC1 | false | CCC1(CCC2CCCC2)CCC1 | c1nc(COC2CNC2)ns1 | 197.263 | 50.4957 | 0.5827 | 5 | 1 | 24 | 47.04 |
ONC1=NOC(CC=CC#N)=C1Cl | N#CC=CCc1onc(NO)c1Cl | false | CCCCCC1CCC(CC)C1C | c1cnoc1 | 199.597 | 45.3792 | 1.75138 | 5 | 2 | 19 | 82.08 |
CN1C=C(Cl)C2=C1N=C(CO)C2=O | Cn1cc(Cl)c2c1N=C(CO)C2=O | false | CCC1CC2C(C)CC(C)C2C1C | O=C1C=Nc2[nH]ccc21 | 198.609 | 48.9343 | 0.9396 | 4 | 1 | 20 | 54.59 |
NC1=C(OCCCC(O)=O)N=CS1 | Nc1scnc1OCCCC(=O)O | false | CC(C)CCCCC1CCCC1C | c1cscn1 | 202.235 | 48.8912 | 0.9689 | 5 | 2 | 23 | 85.44 |
CC1=C2C(N)CNC(=O)OC2=CS1 | Cc1scc2c1C(N)CNC(=O)O2 | false | CC1CCC(C)C2C(C)CCC2C1 | O=C1NCCc2cscc2O1 | 198.247 | 50.0111 | 1.15832 | 4 | 2 | 23 | 64.35 |
NN1CC2C(=O)NCC2=CNC1=S | NN1CC2C(=O)NCC2=CNC1=S | true | CC1CCC2CCC(C)C2CC1C | O=C1NCC2=CNC(=S)NCC12 | 198.251 | 51.2098 | -1.3199 | 3 | 3 | 23 | 70.39 |
C=CC1=NNCS(=O)(=O)ON=CC1 | C=CC1=NNCS(=O)(=O)ON=CC1 | true | CCC1CCCCC(C)(C)CCC1 | O=S1(=O)CNN=CCC=NO1 | 203.223 | 48.7485 | -0.1886 | 6 | 1 | 22 | 80.12 |
ON(C=C)C=NC(=N)C1=NC=CS1 | C=CN(O)C=NC(=N)c1nccs1 | false | CCC(C)CCC(C)C1CCCC1 | c1cscn1 | 196.235 | 51.2572 | 1.33147 | 4 | 2 | 21 | 72.57 |
CNN1SC2=C(OC=CC2)C1=NO | CNn1sc2c(c1=NO)OC=CC2 | false | CCC1CC2CCCCC2C1CC | N=c1[nH]sc2c1OC=CC2 | 199.235 | 48.4152 | 0.4614 | 6 | 2 | 22 | 58.78 |
CNN(C)C(=N)C1CCOS1(=O)=O | CNN(C)C(=N)C1CCOS1(=O)=O | true | CCC(C)C(C)C1CCCC1(C)C | O=S1(=O)CCCO1 | 207.255 | 47.8262 | -0.85143 | 5 | 2 | 26 | 82.49 |
CNC1CC1N(OCCN)C(N)=S | CNC1CC1N(OCCN)C(N)=S | true | CCCCC(C(C)C)C1CC1CC | C1CC1 | 204.299 | 54.8835 | -1.2174 | 4 | 3 | 29 | 76.54 |
O=CC1C2CC(C1=O)S(=O)(=O)CN2 | O=CC1C(=O)C2CC1NCS2(=O)=O | false | CCC1C2CCC(C)(C)C(C2)C1C | O=C1CC2CC1S(=O)(=O)CN2 | 203.219 | 43.6765 | -1.513 | 5 | 1 | 22 | 80.31 |
OC1C2CC2C=COC2=C1SN=N2 | OC1c2snnc2OC=CC2CC21 | false | CC1C2CCCC2CCCC2CC21 | C1=CC2CC2Cc2snnc2O1 | 196.231 | 46.2338 | 1.1137 | 5 | 1 | 21 | 55.24 |
CC12C(N)C1NS(=O)(=O)OCC2=C | C=C1COS(=O)(=O)NC2C(N)C12C | false | CC1CCC(C)(C)CC2C(C)C12C | C=C1COS(=O)(=O)NC2CC12 | 204.251 | 47.0179 | -0.877 | 4 | 2 | 25 | 81.42 |
CC1CS(=O)(=O)NOC2=CN=CN12 | CC1CS(=O)(=O)NOc2cncn21 | false | CC1CC(C)(C)CCC2CCCC12 | O=S1(=O)CCn2cncc2ON1 | 203.223 | 44.4885 | -0.3291 | 5 | 1 | 22 | 73.22 |
CC1(CO1)S(=O)(=O)NC(CO)=NN | CC1(S(=O)(=O)NC(CO)=NN)CO1 | false | CCC(CC)CC(C)(C)C1(C)CC1 | C1CO1 | 209.227 | 45.1207 | -2.0833 | 6 | 3 | 24 | 117.31 |
CC(=O)N(CC(=C)CC#C)C(N)=S | C#CCC(=C)CN(C(C)=O)C(N)=S | false | CCCC(C)CC(C(C)C)C(C)C | 196.275 | 56.7624 | 0.658 | 2 | 1 | 25 | 46.33 |
|
CS(=O)(=O)OC(=C)C(C#N)C1CN1 | C=C(OS(C)(=O)=O)C(C#N)C1CN1 | false | CCC(C(C)CC(C)(C)C)C1CC1 | C1CN1 | 202.235 | 45.9625 | -0.41212 | 5 | 1 | 23 | 89.1 |
O=S(=O)(C#C)C1N2N=CCC12C#C | C#CC12CC=NN1C2S(=O)(=O)C#C | false | CCC(C)(C)C1C2CCCC21CC | C1=NN2CC2C1 | 194.215 | 48.0528 | -0.6049 | 4 | 0 | 19 | 49.51 |
OCC(O)C1=CSC(CC=C)=C1O | C=CCc1scc(C(O)CO)c1O | false | CCCC1CCC(C(C)CC)C1C | c1ccsc1 | 200.259 | 51.9304 | 1.2079 | 4 | 3 | 25 | 60.69 |
CC1C(C11CN=C(C)N1)S(C)(=O)=O | CC1=NCC2(N1)C(C)C2S(C)(=O)=O | false | CC1CCC2(C1)C(C)C2C(C)(C)C | C1=NCC2(CC2)N1 | 202.279 | 51.6385 | -0.1903 | 4 | 1 | 27 | 58.53 |
CC(C)OS(=O)(=O)C1=NN=CC1C | CC(C)OS(=O)(=O)C1=NN=CC1C | true | CC(C)CC(C)(C)C1CCCC1C | C1=NN=CC1 | 204.251 | 50.2318 | 0.7752 | 5 | 0 | 25 | 68.09 |
C=C1CS(=O)(=O)C2=CC(=C)CCC12 | C=C1C=C2C(CC1)C(=C)CS2(=O)=O | false | CC1CCC2C(C)CC(C)(C)C2C1 | C=C1C=C2C(CC1)C(=C)CS2(=O)=O | 196.271 | 52.8738 | 1.8211 | 2 | 0 | 25 | 34.14 |
CON1C(C)C(C)=NN=CS1(=O)=O | CON1C(C)C(C)=NN=CS1(=O)=O | true | CCC1C(C)C(C)CCCC1(C)C | O=S1(=O)C=NN=CCN1 | 205.239 | 48.8308 | -0.0141 | 5 | 0 | 24 | 71.33 |
CC1C2OC3=C(SC=C3)C2C1C=C | C=CC1C(C)C2Oc3ccsc3C12 | false | CCC1C(C)C2CC3CCCC3C12 | c1cc2c(s1)C1CCC1O2 | 192.283 | 54.327 | 3.0446 | 2 | 0 | 25 | 9.23 |
CC(N)C(C)(N1CC1)C1=NSN=C1 | CC(N)C(C)(c1cnsn1)N1CC1 | false | CC(C)C(C)(C1CCCC1)C1CC1 | c1nsnc1CN1CC1 | 198.295 | 52.4834 | 0.4161 | 5 | 1 | 27 | 54.81 |
CCNC1=C(Cl)C=CC=C1C(N)=N | CCNc1c(Cl)cccc1C(=N)N | false | CCCC1C(C)CCCC1C(C)C | c1ccccc1 | 197.669 | 56.6318 | 2.05587 | 2 | 3 | 25 | 61.9 |
NC1=NC(=O)N(C=C)C(C#N)=C1Cl | C=Cn1c(C#N)c(Cl)c(N)nc1=O | false | CCC1C(C)CC(C)C(C)C1CC | O=c1nccc[nH]1 | 196.597 | 49.0214 | 0.45108 | 5 | 1 | 18 | 84.7 |
CCNC1=NS(=O)(=O)C(C=CN)=N1 | CCNC1=NS(=O)(=O)C(C=CN)=N1 | true | CCCC1CC(CCC)C(C)(C)C1 | O=S1(=O)C=NC=N1 | 202.239 | 50.7939 | -0.8338 | 5 | 2 | 23 | 96.91 |
CCC1CC(N1)C(O)S(=O)(=O)C=C | C=CS(=O)(=O)C(O)C1CC(CC)N1 | false | CCC1CC(C(C)C(C)(C)CC)C1 | C1CNC1 | 205.279 | 50.7433 | 0.0036 | 4 | 2 | 28 | 66.4 |
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