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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCCC#CC1=C(CC)SC(=O)N1 | CCCC#Cc1[nH]c(=O)sc1CC | false | CCCCCC1CC(C)CC1CC | O=c1[nH]ccs1 | 195.287 | 56.1037 | 2.1504 | 2 | 1 | 26 | 32.86 |
CNCC(C#CC#N)C1=CSN=C1 | CNCC(C#CC#N)c1cnsc1 | false | CCCCC(CCC)C1CCCC1 | c1cnsc1 | 191.259 | 52.1707 | 0.97308 | 4 | 1 | 22 | 48.71 |
CCCC1C(N)C1OS(=O)(=O)C=C | C=CS(=O)(=O)OC1C(N)C1CCC | false | CCCC1C(C)C1CC(C)(C)CC | C1CC1 | 205.279 | 50.3632 | 0.6021 | 4 | 1 | 28 | 69.39 |
N=CNC(=S)N1CC1C1=CCNC1 | N=CNC(=S)N1CC1C1=CCNC1 | true | CCCC(C)C1CC1C1CCCC1 | C1=C(C2CN2)CNC1 | 196.279 | 55.9641 | -0.31823 | 3 | 3 | 25 | 50.92 |
CCC1(CC1)C(NC)C1=NN=NS1 | CCC1(C(NC)c2nnns2)CC1 | false | CCC(C1CCCC1)C1(CC)CC1 | C1CC1Cc1nnns1 | 198.295 | 51.4627 | 1.3838 | 5 | 1 | 27 | 50.7 |
CC(O)C(CN)N(C)C1=CN=NS1 | CC(O)C(CN)N(C)c1cnns1 | false | CCC(C(C)C)C(C)C1CCCC1 | c1csnn1 | 202.283 | 52.8352 | -0.3176 | 6 | 2 | 27 | 75.27 |
CNCC1=CC=C(S1)N(C)CC=C | C=CCN(C)c1ccc(CNC)s1 | false | CCCC1CCC(C(C)CCC)C1 | c1ccsc1 | 196.319 | 60.5497 | 2.0897 | 3 | 1 | 29 | 15.27 |
CC=C(C)S(=O)(=O)N(C=N)C(C)=C | C=C(C)N(C=N)S(=O)(=O)C(C)=CC | false | CCC(C)C(C)(C)C(CC)C(C)C | 202.279 | 53.7875 | 1.68257 | 3 | 1 | 27 | 61.23 |
|
CNN=C(C)C(=O)C1=CSC(=O)S1 | CNN=C(C)C(=O)c1csc(=O)s1 | false | CCCC(C)C(C)C1CCC(C)C1 | O=c1sccs1 | 216.287 | 54.9652 | 0.9478 | 6 | 1 | 21 | 58.53 |
CN1CC(C(=O)C1)C1=CC(O)=CS1 | CN1CC(=O)C(c2cc(O)cs2)C1 | false | CC1CCC(C2CC(C)CC2C)C1 | O=C1CNCC1c1cccs1 | 197.259 | 51.2288 | 1.0518 | 4 | 1 | 24 | 40.54 |
C=COC1CC(C#CC=O)S1(=O)=O | C=COC1CC(C#CC=O)S1(=O)=O | true | CCCCC1CC(CCC)C1(C)C | O=S1(=O)CCC1 | 200.215 | 46.2348 | -0.138 | 4 | 0 | 21 | 60.44 |
CC=C(C)CN1C2CC2CS1(=O)=O | CC=C(C)CN1C2CC2CS1(=O)=O | true | CCC(C)CC1C2CC2CC1(C)C | O=S1(=O)CC2CC2N1 | 201.291 | 51.8188 | 0.9865 | 2 | 0 | 28 | 37.38 |
CN1OC(=O)C(=C1)C1=C(O)SC=C1 | Cn1cc(-c2ccsc2O)c(=O)o1 | false | CC1CC(C)C(C2CCCC2C)C1 | O=c1o[nH]cc1-c1ccsc1 | 197.215 | 48.9268 | 1.4124 | 5 | 1 | 20 | 55.37 |
CC=CC#CC(N)CCS(N)(=O)=O | CC=CC#CC(N)CCS(N)(=O)=O | true | CCCCCC(C)CCC(C)(C)C | 202.279 | 53.1566 | -0.4282 | 3 | 2 | 27 | 86.18 |
|
NC(=O)C1(CC#N)CC2=NSN=C12 | N#CCC1(C(N)=O)Cc2nsnc21 | false | CCCC1(C(C)C)CC2CCCC21 | C1Cc2nsnc21 | 194.219 | 44.7154 | -0.26902 | 5 | 1 | 19 | 92.66 |
CC1C=CS(=O)(=O)N1CC(C)=NN | CC(CN1C(C)C=CS1(=O)=O)=NN | false | CCC(C)CC1C(C)CCC1(C)C | O=S1(=O)C=CCN1 | 203.267 | 51.5242 | -0.1314 | 4 | 1 | 26 | 75.76 |
CC1=C(Cl)C(=O)N2N=CN=C2N=C1 | Cc1cnc2ncnn2c(=O)c1Cl | false | CC1CCC2CCCC2C(C)C1C | O=c1cccnc2ncnn12 | 196.597 | 46.799 | 0.44632 | 5 | 0 | 18 | 60.15 |
CC(=C)C1=C2SC(C)=CC2=C(O)O1 | C=C(C)c1oc(O)c2cc(C)sc12 | false | CC1CC2C(C)CC(C(C)C)C2C1 | c1cc2cocc2s1 | 194.255 | 55.2008 | 3.54142 | 3 | 1 | 23 | 33.37 |
CC(=C)C1COCCC2=C1SN=C2 | C=C(C)C1COCCc2cnsc21 | false | CC(C)C1CCCCC2CCCC21 | c1nsc2c1CCOCC2 | 195.287 | 54.192 | 2.3755 | 3 | 0 | 26 | 22.12 |
CC(C#C)N(CCCCN)C(N)=S | C#CC(C)N(CCCCN)C(N)=S | false | CCCCCC(C(C)C)C(C)CC | 199.323 | 60.0748 | 0.2926 | 2 | 2 | 30 | 55.28 |
|
O=S1(=O)CCC2=C(N1)C=CC=CO2 | O=S1(=O)CCC2=C(C=CC=CO2)N1 | false | CC1(C)CCC2CCCCCC2C1 | O=S1(=O)CCC2=C(C=CC=CO2)N1 | 199.231 | 47.9305 | 0.6212 | 3 | 1 | 22 | 55.4 |
CC1CN1C(=S)NC(CCO)C#C | C#CC(CCO)NC(=S)N1CC1C | false | CCCC(CC)CC(C)C1CC1C | C1CN1 | 198.291 | 56.2255 | -0.0508 | 2 | 2 | 27 | 35.27 |
C=CC1CNS(=O)(=O)C(CC#N)N1 | C=CC1CNS(=O)(=O)C(CC#N)N1 | true | CCCC1CC(CC)CCC1(C)C | O=S1(=O)CNCCN1 | 201.251 | 48.0612 | -0.69662 | 4 | 2 | 24 | 81.99 |
OS(=O)(=O)C1(CN1)C(C#N)C1CC1 | N#CC(C1CC1)C1(S(=O)(=O)O)CN1 | false | CCC(C1CC1)C1(C(C)(C)C)CC1 | C1CC1CC1CN1 | 202.235 | 44.1093 | -0.27652 | 4 | 2 | 23 | 100.1 |
CS(=O)(=O)N1CC2CN2CC2CN12 | CS(=O)(=O)N1CC2CN2CC2CN21 | false | CC(C)(C)C1CC2CC2CC2CC21 | C1NN2CC2CN2CC12 | 203.267 | 47.4048 | -1.455 | 4 | 0 | 26 | 43.4 |
CC(O)(CC1=NC=CS1)C#CC#N | CC(O)(C#CC#N)Cc1nccs1 | false | CCCCC(C)(C)CC1CCCC1 | c1cscn1 | 192.243 | 49.8308 | 0.96358 | 4 | 1 | 21 | 56.91 |
CC1=C(CC(=O)C1)N=CNC(N)=S | CC1=C(N=CNC(N)=S)CC(=O)C1 | false | CC(C)CCCC1CC(C)CC1C | O=C1CC=CC1 | 197.263 | 55.3541 | 0.4848 | 3 | 2 | 24 | 67.48 |
CC1C=CCN1NS(=O)(=O)C1CO1 | CC1C=CCN1NS(=O)(=O)C1CO1 | true | CC1CCCC1CC(C)(C)C1CC1 | O=S(=O)(NN1CC=CC1)C1CO1 | 204.251 | 47.1035 | -0.5626 | 4 | 1 | 25 | 61.94 |
COC1(CC(=NO1)S(C)(=O)=O)C=C | C=CC1(OC)CC(S(C)(=O)=O)=NO1 | false | CCC1(CC)CCC(C(C)(C)C)C1 | C1=NOCC1 | 205.235 | 47.9178 | 0.2935 | 5 | 0 | 24 | 64.96 |
CC1=C(C)C(Cl)=C(O)N1C1COC1 | Cc1c(Cl)c(O)n(C2COC2)c1C | false | CC1C(C)C(C)C(C2CCC2)C1C | c1ccn(C2COC2)c1 | 201.653 | 50.4368 | 2.03524 | 3 | 1 | 25 | 34.39 |
CNC1=C2OCCCNC2=C(O)S1 | CNc1sc(O)c2c1OCCCN2 | false | CCC1CC(C)C2CCCCCC12 | c1scc2c1NCCCO2 | 200.263 | 54.1322 | 1.6898 | 5 | 3 | 25 | 53.52 |
CNCCC(CO)S(=O)(=O)OC=C | C=COS(=O)(=O)C(CO)CCNC | false | CCCCC(CC)C(C)(C)CCC | 209.267 | 49.6193 | -0.5533 | 5 | 2 | 28 | 75.63 |
|
CS(=O)(=O)C(N)=CC(NC=O)=NO | CS(=O)(=O)C(N)=CC(=NO)NC=O | false | CCCC(CC)CC(C)C(C)(C)C | 207.211 | 45.5354 | -1.6352 | 6 | 3 | 22 | 121.85 |
|
ClC1=COC2=C1COC(=C)C(=O)N2 | C=C1OCc2c(Cl)coc2NC1=O | false | CC1CCC2C(C)CCC2CC1C | C=C1OCc2ccoc2NC1=O | 199.593 | 46.2767 | 1.9154 | 3 | 1 | 19 | 51.47 |
CC1=NC2=C(C1=C)C(Cl)=C(CO)S2 | C=C1C(C)=Nc2sc(CO)c(Cl)c21 | false | CCC1CC2CC(C)C(C)C2C1C | C=C1C=Nc2sccc21 | 213.689 | 57.0548 | 3.013 | 3 | 1 | 21 | 32.59 |
CC1=C2C(OC3=CSN=C23)C(=N)N1 | CC1=C2c3nscc3OC2C(=N)N1 | false | CC1CC(C)C2C1CC1CCCC12 | N=C1NC=C2c3nscc3OC12 | 193.231 | 49.9864 | 1.21557 | 4 | 2 | 20 | 58 |
CC#CC1CC1(C)C=CS(O)(=O)=O | CC#CC1CC1(C)C=CS(=O)(=O)O | false | CCCC1CC1(C)CCC(C)(C)C | C1CC1 | 200.259 | 50.3526 | 1.4374 | 2 | 1 | 25 | 54.37 |
CC1CC2C(=N1)N(O)C=NS2(=O)=O | CC1CC2C(=N1)N(O)C=NS2(=O)=O | true | CC1CC2C(C)CCC(C)(C)C2C1 | O=S1(=O)N=CNC2=NCCC21 | 203.223 | 46.3393 | -0.3914 | 5 | 1 | 22 | 82.33 |
CCC=COS(=O)(=O)C(=O)CC=C | C=CCC(=O)S(=O)(=O)OC=CCC | false | CCCCCC(C)(C)C(C)CCC | 204.247 | 49.2568 | 1.3592 | 4 | 0 | 25 | 60.44 |
|
CC(N)C1=NC(=C)C=CS(=O)(=O)N1 | C=C1C=CS(=O)(=O)NC(C(C)N)=N1 | false | CC1CCC(C)(C)CC(C(C)C)C1 | C=C1C=CS(=O)(=O)NC=N1 | 201.251 | 51.4199 | -0.3075 | 4 | 2 | 24 | 84.55 |
N=C1NC2(CCC=C2)CNS1(=O)=O | N=C1NC2(C=CCC2)CNS1(=O)=O | false | CC1CC2(CCCC2)CCC1(C)C | N=C1NC2(C=CCC2)CNS1(=O)=O | 201.251 | 48.8899 | -0.46743 | 3 | 3 | 24 | 82.05 |
NC1C2C3NCC1ON(C23)C(N)=S | NC(=S)N1OC2CNC3C(C2N)C31 | false | CC(C)C1CC2CCC3C(C2C)C13 | C1NC2C3CC1ONC32 | 200.267 | 50.5415 | -1.8567 | 4 | 3 | 25 | 76.54 |
N=CN1CCCC1C1=CSC(=O)S1 | N=CN1CCCC1c1csc(=O)s1 | false | CCC1CCCC1C1CCC(C)C1 | O=c1scc(C2CCCN2)s1 | 214.315 | 55.9307 | 1.91377 | 4 | 1 | 23 | 44.16 |
ON1C(=C)CC2CN=CN2NC1=S | C=C1CC2CN=CN2NC(=S)N1O | false | CC1CC2CCCC2CC(C)C1C | C=C1CC2CN=CN2NC(=S)N1 | 198.251 | 52.1022 | 0.097 | 4 | 2 | 23 | 51.1 |
OC1C2=NSC=C2CC=NNC1=O | O=C1NN=CCc2csnc2C1O | false | CC1CCCCC2CCCC2C1C | O=C1Cc2nscc2CC=NN1 | 197.219 | 47.4125 | -0.1654 | 5 | 2 | 20 | 74.58 |
CCC1=CCNC2=NSN=C2CC1 | CCC1=CCNc2nsnc2CC1 | false | CCC1CCCC2CCCC2CC1 | C1=CCNc2nsnc2CC1 | 195.291 | 55.0937 | 2.2326 | 4 | 1 | 26 | 37.81 |
CS(=O)(=O)CC1CN2C3C=CC2C13 | CS(=O)(=O)CC1CN2C3C=CC2C13 | true | CC(C)(C)CC1CC2C3CCC2C13 | C1=CC2C3CCN2C13 | 199.275 | 50.1128 | -0.1004 | 3 | 0 | 26 | 37.38 |
CC12CC1(O)S(=O)(=O)NC1C(N)C21 | CC12CC1(O)S(=O)(=O)NC1C(N)C12 | false | CC1C2CC(C)(C)C3(C)CC3(C)C12 | O=S1(=O)NC2CC2C2CC21 | 204.251 | 44.9827 | -1.6563 | 4 | 3 | 25 | 92.42 |
CN1CC2(CC2(C)O)CS(=O)(=O)N1 | CN1CC2(CC2(C)O)CS(=O)(=O)N1 | true | CC1CC(C)(C)CC2(C1)CC2(C)C | O=S1(=O)CC2(CC2)CNN1 | 206.267 | 47.2263 | -1.0927 | 4 | 2 | 27 | 69.64 |
CC1CC2=CC1CONC(=S)NC2 | CC1CC2=CC1CONC(=S)NC2 | true | CC1CCCC2CC(CC1)CC2C | S=C1NCC2=CC(CC2)CON1 | 198.291 | 55.0424 | 0.9781 | 2 | 2 | 27 | 33.29 |
OCC1=C(OC=CNC=O)C=CS1 | O=CNC=COc1ccsc1CO | false | CCCCCCC1CCCC1CC | c1ccsc1 | 199.231 | 49.2095 | 0.8364 | 4 | 2 | 22 | 58.56 |
CC1=NC2=C(SC=N2)N1OCC#C | C#CCOn1c(C)nc2ncsc21 | false | CCCCC1C(C)CC2CCCC21 | c1nc2ncsc2[nH]1 | 193.231 | 50.422 | 0.86302 | 5 | 0 | 20 | 39.94 |
NCC=CCCOS(=O)(=O)C=CN | NC=CS(=O)(=O)OCCC=CCN | false | CCCCCCCC(C)(C)CCC | 206.267 | 51.0106 | -0.3323 | 5 | 2 | 27 | 95.41 |
|
CON1C(CCS1(=O)=O)=C(C)CN | CON1C(=C(C)CN)CCS1(=O)=O | false | CCC(C)C1CCC(C)(C)C1CC | C=C1CCS(=O)(=O)N1 | 206.267 | 49.0062 | -0.184 | 4 | 1 | 27 | 72.63 |
O=S1(=O)CCC2C=CC3OC2C3O1 | O=S1(=O)CCC2C=CC3OC2C3O1 | true | CC1(C)CCC2CCC3CC2C3C1 | O=S1(=O)CCC2C=CC3OC2C3O1 | 202.231 | 44.5678 | 0.0585 | 4 | 0 | 23 | 52.6 |
CC1C(O)C2(CC2O)OCS1(=O)=O | CC1C(O)C2(CC2O)OCS1(=O)=O | true | CC1C(C)C2(CCC1(C)C)CC2C | O=S1(=O)CCC2(CC2)OC1 | 208.235 | 43.6954 | -1.3583 | 5 | 2 | 25 | 83.83 |
OC1CN(CC2=C1NC=C2Cl)N=C | C=NN1Cc2c(Cl)c[nH]c2C(O)C1 | false | CCC1CC(C)C2CCC(C)C2C1 | c1cc2c([nH]1)CCNC2 | 199.641 | 50.7215 | 1.1327 | 3 | 2 | 23 | 51.62 |
NC(=N)CCC1=NC2=C(ON=C2)S1 | N=C(N)CCc1nc2cnoc2s1 | false | CC(C)CCC1CC2CCCC2C1 | c1nc2cnoc2s1 | 196.235 | 49.9161 | 1.15287 | 5 | 2 | 21 | 88.79 |
NCC1NC(C2CN2)C2=C1N=CS2 | NCC1NC(C2CN2)c2scnc21 | false | CCC1CC(C2CC2)C2CCCC12 | c1nc2c(s1)C(C1CN1)NC2 | 196.279 | 51.5768 | -0.241 | 5 | 3 | 25 | 72.88 |
CC(O)C1=C(C)ON2C=C(Cl)C=C12 | Cc1on2cc(Cl)cc2c1C(C)O | false | CC1CC2CC(C)C(C(C)C)C2C1 | c1cc2ccon2c1 | 199.637 | 50.0438 | 2.54742 | 3 | 1 | 23 | 37.78 |
ON1C(=O)SC2=C1C(C#N)C(=C)C2 | C=C1Cc2sc(=O)n(O)c2C1C#N | false | CCC1C(C)CC2CC(C)C(C)C21 | C=C1Cc2[nH]c(=O)sc2C1 | 194.215 | 46.9615 | 0.86658 | 5 | 1 | 19 | 66.02 |
NCCC=C1OCC2=NSC(=N)N12 | N=c1snc2n1C(=CCCN)OC2 | false | CCCCC1CCC2CCC(C)C12 | C=C1OCc2nsc(=N)n21 | 198.251 | 48.6921 | 0.10147 | 6 | 2 | 23 | 76.92 |
CC(C1NC1CC=O)C1=CC=CS1 | CC(c1cccs1)C1NC1CC=O | false | CCCC1CC1C(C)C1CCCC1 | c1csc(CC2CN2)c1 | 195.287 | 54.1267 | 1.781 | 3 | 1 | 26 | 39.01 |
CC1=CSC2=C1C1=CC(=N)N=C1O2 | Cc1csc2oc3c(c12)=CC(=N)N=3 | false | CC1CC2CC3CCC(C)C3C2C1 | N=C1C=c2c(oc3sccc23)=N1 | 190.227 | 51.8007 | 1.19369 | 3 | 1 | 19 | 49.35 |
CC1(N)CC(=O)NC2=C1NSC2=O | CC1(N)CC(=O)Nc2c1[nH]sc2=O | false | CC1CC2C(C)CCC2C(C)(C)C1 | O=C1CCc2[nH]sc(=O)c2N1 | 199.235 | 49.7258 | -0.0475 | 4 | 3 | 22 | 87.98 |
CN1SC(=NO)C2=C1C1CN1CC2 | Cn1sc(=NO)c2c1C1CN1CC2 | false | CCC1CC(C)C2C1CCC1CC12 | N=c1s[nH]c2c1CCN1CC21 | 197.263 | 48.6575 | 0.2893 | 5 | 1 | 24 | 40.53 |
CNC1=NC2=C(S1)C(C)C(N2)C#N | CNc1nc2c(s1)C(C)C(C#N)N2 | false | CCC1CC2CC(CC)C(C)C2C1 | c1nc2c(s1)CCN2 | 194.263 | 53.0994 | 1.60598 | 5 | 2 | 23 | 60.74 |
CC1CC(=C(C)C1C=O)S(C)(=O)=O | CC1=C(S(C)(=O)=O)CC(C)C1C=O | false | CCC1C(C)CC(C(C)(C)C)C1C | C1=CCCC1 | 202.275 | 50.8788 | 1.1599 | 3 | 0 | 27 | 51.21 |
CC1C(N(C)C(=S)N1C=C)C(C)=C | C=CN1C(=S)N(C)C(C(=C)C)C1C | false | CCC1C(C)C(C)C(C(C)C)C1C | S=C1NCCN1 | 196.319 | 60.461 | 1.9954 | 1 | 0 | 29 | 6.48 |
OCCNC(=S)NC(=C)CNN=C | C=NNCC(=C)NC(=S)NCCO | false | CCCCC(C)CC(C)CCCC | 202.283 | 57.5139 | -0.8383 | 4 | 4 | 27 | 68.68 |
|
O=S1(=O)C2=CCCC11NC(C2)C=C1 | O=S1(=O)C2=CCCC13C=CC(C2)N3 | false | CC1(C)C2CCCC13CCC(C2)C3 | O=S1(=O)C2=CCCC13C=CC(C2)N3 | 197.259 | 49.6485 | 0.7069 | 3 | 1 | 24 | 46.17 |
CCCC(=O)N1NCC2=C1SN=N2 | CCCC(=O)N1NCc2nnsc21 | false | CCCC(C)C1CCC2CCCC21 | C1NNc2snnc21 | 198.251 | 49.1427 | 0.6894 | 5 | 1 | 23 | 58.12 |
CN1N=CCCC(O)CNS1(=O)=O | CN1N=CCCC(O)CNS1(=O)=O | true | CC1CCCCC(C)C(C)(C)CC1 | O=S1(=O)NCCCCC=NN1 | 207.255 | 48.4183 | -1.1069 | 4 | 2 | 26 | 82 |
CNC1C(CN)=CC2=C1C(Cl)=CN2 | CNC1C(CN)=Cc2[nH]cc(Cl)c21 | false | CCC1CC2CCC(C)C2C1CC | C1=Cc2[nH]ccc2C1 | 197.669 | 54.6348 | 1.2843 | 2 | 3 | 25 | 53.84 |
COC1=C2C(NN1)=NC1=C2SC=N1 | COc1[nH][nH]c2nc3ncsc3c1-2 | false | CCC1CCC2CC3CCCC3C12 | c1nc2nc3[nH][nH]cc-3c2s1 | 194.219 | 49.2904 | 1.4609 | 4 | 2 | 19 | 66.59 |
CN1C(C)=C(OC(C)=O)C(Cl)=C1N | CC(=O)Oc1c(Cl)c(N)n(C)c1C | false | CC(C)CC1C(C)C(C)C(C)C1C | c1cc[nH]c1 | 202.641 | 50.8814 | 1.49442 | 4 | 1 | 24 | 57.25 |
CNC1CC11N=CN(C=O)S1(=O)=O | CNC1CC12N=CN(C=O)S2(=O)=O | false | CCC1CCC2(CC2CC)C1(C)C | O=S1(=O)NC=NC12CC2 | 203.223 | 45.5105 | -1.4955 | 5 | 1 | 22 | 78.84 |
COC1=CNOC=CC2=CC=C1S2 | COC1=CNOC=Cc2ccc1s2 | false | CCC1CCCCCC2CCC1C2 | C1=Cc2ccc(s2)C=CON1 | 195.243 | 52.5597 | 2.1984 | 4 | 1 | 22 | 30.49 |
N=C1OC2=CSC=C2CN1C1CC1 | N=C1Oc2cscc2CN1C1CC1 | false | CC1CC2CCCC2CC1C1CC1 | N=C1Oc2cscc2CN1C1CC1 | 194.259 | 51.2387 | 2.03967 | 3 | 1 | 23 | 36.32 |
C1CN=C2OCC3=CSC=C3N2N1 | c1scc2c1COC1=NCCNN12 | false | C1CCC2C(C1)CCC1CCCC12 | c1scc2c1COC1=NCCNN12 | 195.247 | 51.8917 | 0.9589 | 5 | 1 | 22 | 36.86 |
CC(C)C1=CSC(=N1)C(=O)C(C)=C | C=C(C)C(=O)c1nc(C(C)C)cs1 | false | CC(C)C1CCC(C(C)C(C)C)C1 | c1cscn1 | 195.287 | 55.3475 | 3.0253 | 3 | 0 | 26 | 29.96 |
CC(O)C1=C2C=CS(=O)(=O)C2CC1 | CC(O)C1=C2C=CS(=O)(=O)C2CC1 | true | CC(C)C1CCC2C1CCC2(C)C | O=S1(=O)C=CC2=CCCC21 | 200.259 | 49.7886 | 0.7683 | 3 | 1 | 25 | 54.37 |
CC(=CCN)C1=C(N)SC=C1C#C | C#Cc1csc(N)c1C(C)=CCN | false | CCCC(C)C1C(C)CCC1CC | c1ccsc1 | 192.287 | 59.3718 | 1.6736 | 3 | 2 | 25 | 52.04 |
CNC1C2CCC2N2C=C(Cl)C=C12 | CNC1c2cc(Cl)cn2C2CCC12 | false | CCC1C2CCC2C2CC(C)CC12 | c1cc2n(c1)C1CCC1C2 | 196.681 | 53.0037 | 2.3667 | 2 | 1 | 26 | 16.96 |
O=S1(=O)CC2=C(CN1)CNN=CC2 | O=S1(=O)CC2=C(CNN=CC2)CN1 | false | CC1(C)CCC2CCCCCC2C1 | O=S1(=O)CC2=C(CNN=CC2)CN1 | 201.251 | 49.9272 | -0.8049 | 4 | 2 | 24 | 70.56 |
OC12CCS(=O)(=O)C3OC1CNC23 | O=S1(=O)CCC2(O)C3CNC2C1O3 | false | CC1(C)CCC2(C)C3CCC2C1C3 | O=S1(=O)CCC2C3CNC2C1O3 | 205.235 | 43.8053 | -1.7673 | 5 | 2 | 24 | 75.63 |
CC(O)C1CS(=O)(=O)N1CCC=C | C=CCCN1C(C(C)O)CS1(=O)=O | false | CCCCC1C(C(C)C)CC1(C)C | O=S1(=O)CCN1 | 205.279 | 50.7756 | -0.0427 | 3 | 1 | 28 | 57.61 |
CC#CC(O)(C1CCN1)S(O)(=O)=O | CC#CC(O)(C1CCN1)S(=O)(=O)O | false | CCCC(C)(C1CCC1)C(C)(C)C | C1CNC1 | 205.235 | 46.3561 | -1.052 | 4 | 3 | 24 | 86.63 |
CC1=NC=C(Cl)C(C2CCO2)=C1C | Cc1ncc(Cl)c(C2CCO2)c1C | false | CC1CCC(C)C(C2CCC2)C1C | c1cc(C2CCO2)ccn1 | 197.665 | 52.031 | 2.81324 | 2 | 0 | 25 | 22.12 |
CCC(C)CC=C1CNS(=O)(=O)N1 | CCC(C)CC=C1CNS(=O)(=O)N1 | true | CCC(C)CCC1CCC(C)(C)C1 | C=C1CNS(=O)(=O)N1 | 204.295 | 52.2132 | 0.7441 | 2 | 2 | 29 | 58.2 |
CC(=C)OC1=C(Cl)C(=NN1)C1CC1 | C=C(C)Oc1[nH]nc(C2CC2)c1Cl | false | CC(C)CC1CCC(C2CC2)C1C | c1cc(C2CC2)n[nH]1 | 198.653 | 51.0147 | 2.8529 | 2 | 1 | 24 | 37.91 |
NCC12CC(C1N=CN2)S(O)(=O)=O | NCC12CC(S(=O)(=O)O)C1N=CN2 | false | CCC12CCCC1C(C(C)(C)C)C2 | C1=NC2CCC2N1 | 205.239 | 47.1547 | -1.6559 | 5 | 3 | 24 | 104.78 |
NC1=C(N2NC(=O)C=C2)C(O)=CS1 | Nc1scc(O)c1-n1ccc(=O)[nH]1 | false | CC1CCC(C2C(C)CCC2C)C1 | O=c1ccn(-c2ccsc2)[nH]1 | 197.219 | 50.3439 | 0.5149 | 5 | 3 | 20 | 84.04 |
NC(=S)NC(CC#C)C=CCC#C | C#CCC=CC(CC#C)NC(N)=S | false | CCCCCC(CCC)CC(C)C | 192.287 | 59.7491 | 0.791 | 1 | 2 | 25 | 38.05 |
|
OC1CCCCS(=O)(=O)C1OC=O | O=COC1C(O)CCCCS1(=O)=O | false | CCCC1C(C)CCCCC1(C)C | O=S1(=O)CCCCCC1 | 208.235 | 44.5816 | -0.5549 | 5 | 1 | 25 | 80.67 |
NC(=S)N1NC2C3CNC2(C#N)C13 | N#CC12NCC3C1NN(C(N)=S)C32 | false | CCC12CCC3C1CC(C(C)C)C32 | C1NC2C3NNC2C13 | 195.251 | 49.1728 | -1.71722 | 4 | 3 | 22 | 77.11 |
OC1CC(COC2=CSC=C2)C1O | OC1CC(COc2ccsc2)C1O | false | CC1CC(CCC2CCCC2)C1C | c1cc(OCC2CCC2)cs1 | 200.259 | 49.9346 | 0.8686 | 4 | 2 | 25 | 49.69 |
C=NN1C2=C(CS1(=O)=O)C(=O)C=N2 | C=NN1C2=C(CS1(=O)=O)C(=O)C=N2 | true | CCC1C2CCC(C)C2CC1(C)C | O=C1C=NC2=C1CS(=O)(=O)N2 | 199.191 | 45.6998 | -0.8875 | 5 | 0 | 18 | 79.17 |
C=NN1CCC2CC(=O)N2NC1=S | C=NN1CCC2CC(=O)N2NC1=S | true | CCC1CCC2CC(C)C2CC1C | O=C1CC2CCNC(=S)NN12 | 198.251 | 51.8567 | -0.3019 | 3 | 1 | 23 | 47.94 |
CS(=O)(=O)C1OC2CNN=CC1O2 | CS(=O)(=O)C1OC2CNN=CC1O2 | true | CC(C)(C)C1CC2CCCCC1C2 | C1=NNCC2OCC1O2 | 206.223 | 44.8725 | -1.3124 | 6 | 1 | 23 | 76.99 |
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