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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
N=CN1CS(=O)(=O)NC2CCC2O1 | N=CN1CS(=O)(=O)NC2CCC2O1 | true | CCC1CC2CCC2CC(C)(C)C1 | O=S1(=O)CNOC2CCC2N1 | 205.239 | 45.4402 | -0.75143 | 4 | 2 | 24 | 82.49 |
CN1C=C(Cl)C(=NN)C(=C1)C(N)=O | Cn1cc(Cl)c(=NN)c(C(N)=O)c1 | false | CCC1C(C)CC(C)CC1C(C)C | N=c1cc[nH]cc1 | 200.629 | 48.6913 | -0.4482 | 4 | 2 | 22 | 86.4 |
CC12COCC3C1C2S(=O)(=O)C3=O | CC12COCC3C(=O)S(=O)(=O)C1C32 | false | CC1C2CCCC3(C)C2C3C1(C)C | O=C1C2COCC3C2C3S1(=O)=O | 202.231 | 43.6208 | -0.4075 | 4 | 0 | 23 | 60.44 |
CNNC(=S)NC1(COC1)C(C)=O | CNNC(=S)NC1(C(C)=O)COC1 | false | CCCC(C)CC1(C(C)C)CCC1 | C1COC1 | 203.267 | 52.1601 | -1.0571 | 4 | 3 | 26 | 62.39 |
ON1CC2(OS(=O)(=O)C2C1=N)C=C | C=CC12CN(O)C(=N)C1S(=O)(=O)O2 | false | CCC12CC(C)C(C)C1C(C)(C)C2 | N=C1NCC2OS(=O)(=O)C12 | 204.207 | 42.94 | -0.67813 | 5 | 2 | 21 | 90.69 |
OCCCC1=NSC(O1)=NN1CC1 | OCCCc1nsc(=NN2CC2)o1 | false | CCCCC1CCC(CC2CC2)C1 | c1nsc(=NN2CC2)o1 | 201.251 | 46.9228 | -0.2077 | 6 | 1 | 24 | 61.63 |
C=CC1=NN=C(CCC(=C)C=O)S1 | C=Cc1nnc(CCC(=C)C=O)s1 | false | CCC(C)CCC1CCC(CC)C1 | c1nncs1 | 194.259 | 53.525 | 1.8688 | 4 | 0 | 23 | 42.85 |
CC1=C2NN(C=N)C=NCC2=CS1 | Cc1scc2c1NN(C=N)C=NC2 | false | CCC1CCCC2CCC(C)C2C1 | C1=NCc2cscc2NN1 | 194.263 | 55.4974 | 1.83439 | 4 | 2 | 23 | 51.48 |
CCCC1CN1C=NC1=NSN=C1 | CCCC1CN1C=Nc1cnsn1 | false | CCCC1CC1CCC1CCCC1 | C(=Nc1cnsn1)N1CC1 | 196.279 | 53.463 | 1.6822 | 4 | 0 | 25 | 41.15 |
CC=CC(OCS(C)(=O)=O)OC=C | C=COC(C=CC)OCS(C)(=O)=O | false | CCCC(CCC)CCC(C)(C)C | 206.263 | 50.6798 | 1.0674 | 4 | 0 | 27 | 52.6 |
|
CNC1=C(CCC2CC2)OC=C1Cl | CNc1c(Cl)coc1CCC1CC1 | false | CCC1C(C)CCC1CCC1CC1 | c1coc(CCC2CC2)c1 | 199.681 | 54.3097 | 3.3173 | 2 | 1 | 27 | 25.17 |
CCCC1C2C3CC3NS(=O)(=O)N12 | CCCC1C2C3CC3NS(=O)(=O)N12 | true | CCCC1C2C3CC3CC(C)(C)C12 | O=S1(=O)NC2CC2C2CN21 | 202.279 | 48.2735 | 0.0758 | 2 | 1 | 27 | 49.18 |
NC=NN1CC(O)(CS1(=O)=O)C#N | N#CC1(O)CN(N=CN)S(=O)(=O)C1 | false | CCCC1CC(C)(CC)CC1(C)C | O=S1(=O)CCCN1 | 204.211 | 43.735 | -2.21152 | 5 | 2 | 21 | 119.78 |
COC1=CC2=C(Cl)C=CN2N=C1N | COc1cc2c(Cl)ccn2nc1N | false | CCC1CC2C(C)CCC2CC1C | c1cnn2cccc2c1 | 197.625 | 51.1664 | 1.5785 | 4 | 1 | 21 | 52.55 |
OC1COC23OCC(C1=C2)S3(=O)=O | O=S1(=O)C2COC13C=C2C(O)CO3 | false | CC1CCC23CCC(C1C2)C3(C)C | O=S1(=O)C2COC13C=C2CCO3 | 204.203 | 41.4326 | -1.2151 | 5 | 1 | 21 | 72.83 |
CC(OCC1CO1)(C=C)S(C)(=O)=O | C=CC(C)(OCC1CO1)S(C)(=O)=O | false | CCC(C)(CCC1CC1)C(C)(C)C | C1CO1 | 206.263 | 49.1378 | 0.3486 | 4 | 0 | 27 | 55.9 |
COS(=O)(=O)C#CCCCC1CC1 | COS(=O)(=O)C#CCCCC1CC1 | true | CCC(C)(C)CCCCCC1CC1 | C1CC1 | 202.275 | 50.2798 | 1.5038 | 3 | 0 | 27 | 43.37 |
CC(C)=CC#CCC1=NSC(O)=C1 | CC(C)=CC#CCc1cc(O)sn1 | false | CC(C)CCCCC1CCC(C)C1 | c1cnsc1 | 193.271 | 54.6898 | 2.3608 | 3 | 1 | 24 | 33.12 |
CNC(=CC#N)C1=NSC(C)=C1Cl | CNC(=CC#N)c1nsc(C)c1Cl | false | CCCC(CC)C1CCC(C)C1C | c1cnsc1 | 213.693 | 54.5107 | 2.1888 | 4 | 1 | 21 | 48.71 |
S=C1NCC2CC(C2)N(CC#N)N1 | N#CCN1NC(=S)NCC2CC1C2 | false | CCCC1CC(C)CCC2CC1C2 | S=C1NCC2CC(C2)NN1 | 196.279 | 52.5674 | -0.01672 | 3 | 2 | 25 | 51.09 |
CCC1(NCC1C=O)C1=NC=NS1 | CCC1(c2ncns2)NCC1C=O | false | CCC1CCC1(CC)C1CCCC1 | c1nsc(C2CCN2)n1 | 197.263 | 49.4347 | 0.5617 | 5 | 1 | 24 | 54.88 |
C=CN1C(=N)SC=C1C1=CC=CC1 | C=Cn1c(C2=CC=CC2)csc1=N | false | CCC1C(C)CCC1C1CCCC1 | N=c1[nH]c(C2=CC=CC2)cs1 | 190.271 | 56.2847 | 2.47287 | 3 | 1 | 23 | 28.78 |
CNC(=S)NN(C)C1COC1C#C | C#CC1OCC1N(C)NC(=S)NC | false | CCC(C)CC(C)C1CCC1CC | C1COC1 | 199.279 | 54.9174 | -0.6723 | 3 | 2 | 26 | 36.53 |
CS(=O)(=O)N1C=C(C#C)C(N)=C1N | C#Cc1cn(S(C)(=O)=O)c(N)c1N | false | CCC1CC(C(C)(C)C)C(C)C1C | c1cc[nH]c1 | 199.235 | 51.4336 | -0.5585 | 5 | 2 | 22 | 91.11 |
OCC1=CC=CC2=C(C1)SC(=O)N2 | O=c1[nH]c2c(s1)CC(CO)=CC=C2 | false | CCC1CCCC2CC(C)CC2C1 | O=c1[nH]c2c(s1)CC=CC=C2 | 195.243 | 52.8465 | 0.9244 | 3 | 2 | 22 | 53.09 |
CC(CC(O)C=O)C1=CSC(N)=N1 | CC(CC(O)C=O)c1csc(N)n1 | false | CCC(C)CC(C)C1CCC(C)C1 | c1cscn1 | 200.263 | 51.6292 | 0.7787 | 5 | 2 | 25 | 76.21 |
CNN=C(N(C)C(C)=O)S(O)(=O)=O | CNN=C(N(C)C(C)=O)S(=O)(=O)O | false | CCCC(C(C)C(C)C)C(C)(C)C | 209.227 | 46.4873 | -1.1571 | 5 | 2 | 24 | 99.07 |
|
CC(C#C)C1CC2CS(=O)(=O)CN12 | C#CC(C)C1CC2CS(=O)(=O)CN21 | false | CCC(C)C1CC2CC(C)(C)CC21 | O=S1(=O)CC2CCN2C1 | 199.275 | 50.6828 | 0.0845 | 3 | 0 | 26 | 37.38 |
NC(=S)N1C=CC2=C(C=CC12)C#N | N#CC1=C2C=CN(C(N)=S)C2C=C1 | false | CCC1CCC2C(C(C)C)CCC12 | C1=CC2NC=CC2=C1 | 189.243 | 53.3314 | 0.81788 | 2 | 1 | 20 | 53.05 |
OCC(CO)OC1=CC(Cl)=CN=N1 | OCC(CO)Oc1cc(Cl)cnn1 | false | CCC(CC)CC1CCCC(C)C1 | c1ccnnc1 | 204.613 | 45.6296 | -0.138 | 5 | 2 | 22 | 75.47 |
OC1CC(O)(C=C1)C1=NSC=C1Cl | OC1C=CC(O)(c2nscc2Cl)C1 | false | CC1CCC(C)(C2CCCC2C)C1 | C1=CC(c2ccsn2)CC1 | 217.677 | 50.7846 | 1.3049 | 4 | 2 | 21 | 53.35 |
CC1(CC2=C(N1)OC=N2)S(O)(=O)=O | CC1(S(=O)(=O)O)Cc2ncoc2N1 | false | CC(C)(C)C1(C)CC2CCCC2C1 | c1nc2c(o1)NCC2 | 204.207 | 43.7833 | 0.2466 | 5 | 2 | 21 | 92.43 |
C=C1COS(=O)(=O)N1N1CC1C#C | C#CC1CN1N1C(=C)COS1(=O)=O | false | CCC1CC1C1C(C)CCC1(C)C | C=C1COS(=O)(=O)N1N1CC1 | 200.219 | 45.1778 | -0.6905 | 4 | 0 | 21 | 49.62 |
CC(C)C1=NSC2=C1C(=O)N=CO2 | CC(C)c1nsc2ocnc(=O)c12 | false | CC(C)C1CCC2CCCC(C)C21 | O=c1ncoc2sncc12 | 196.231 | 50.04 | 1.7679 | 5 | 0 | 21 | 55.99 |
NC1C2NC(=N)NC1C1=CSC=C21 | N=C1NC2c3cscc3C(N1)C2N | false | CC1CC2C(C)C(C1)C1CCCC21 | N=C1NC2CC(N1)c1cscc12 | 194.263 | 51.7745 | 0.29877 | 3 | 4 | 23 | 73.93 |
COC1(CNCS1(=O)=O)C1OC1C | COC1(C2OC2C)CNCS1(=O)=O | false | CCC1(C2CC2C)CCCC1(C)C | O=S1(=O)CNCC1C1CO1 | 207.251 | 45.8645 | -0.9081 | 5 | 1 | 26 | 67.93 |
CC(ONC(N)=S)C(C=C)=C(C)C | C=CC(=C(C)C)C(C)ONC(N)=S | false | CCC(C(C)C)C(C)CCC(C)C | 200.307 | 59.0391 | 1.6621 | 2 | 2 | 29 | 47.28 |
|
CCC1=C(CC)CNC(=S)NNC1 | CCC1=C(CC)CNC(=S)NNC1 | true | CCC1CCCC(C)CCC1CC | S=C1NCC=CCNN1 | 199.323 | 59.3471 | 1.0853 | 2 | 3 | 30 | 36.09 |
OCC(NC(=S)NC=N)(C=C)C=O | C=CC(C=O)(CO)NC(=S)NC=N | false | CCCC(C)CC(CC)(CC)CC | 201.251 | 53.7309 | -0.82643 | 4 | 4 | 24 | 85.21 |
|
NC=CC1=NC=NC=CS(=O)(=O)N1 | NC=CC1=NC=NC=CS(=O)(=O)N1 | true | CCCC1CCCCCC(C)(C)C1 | O=S1(=O)C=CN=CN=CN1 | 200.223 | 50.4499 | -0.7102 | 5 | 2 | 21 | 96.91 |
NCC1CC(C1)S(=O)(=O)NC=NO | NCC1CC(S(=O)(=O)NC=NO)C1 | false | CCCCC(C)(C)C1CC(CC)C1 | C1CCC1 | 207.255 | 47.9004 | -0.9394 | 5 | 3 | 26 | 104.78 |
O=S1(=O)C2CC3CC4OC3C1NC24 | O=S1(=O)C2CC3CC4OC3C1NC42 | false | CC1(C)C2CC3CC4CC3C1CC42 | O=S1(=O)C2CC3CC4OC3C1NC42 | 201.247 | 44.8045 | -0.7413 | 4 | 1 | 24 | 55.4 |
CC1=CC2=C(S1)C1NC(CO2)C=C1 | Cc1cc2c(s1)C1C=CC(CO2)N1 | false | CC1CC2CCC3CCC(C3)C2C1 | C1=CC2NC1COc1ccsc12 | 193.271 | 53.3557 | 2.01802 | 3 | 1 | 24 | 21.26 |
CC1CCC2=C(Cl)C3=C(CN3)N=C12 | CC1CCc2c1nc1c(c2Cl)NC1 | false | CC1CCC2C(C)C3CCC3CC12 | c1c2c(nc3c1NC3)CCC2 | 194.665 | 53.3097 | 2.7102 | 2 | 1 | 24 | 24.92 |
CCC1C=CCS(=O)(=O)CC1CO | CCC1C=CCS(=O)(=O)CC1CO | true | CCC1CCCC(C)(C)CC1CC | O=S1(=O)CC=CCCC1 | 204.291 | 52.1506 | 0.6057 | 3 | 1 | 29 | 54.37 |
CC1=C(NSC1=O)N1NC=CC1=N | Cc1c(-n2[nH]ccc2=N)[nH]sc1=O | false | CC1CCC(C2CCCC2C)C1C | N=c1cc[nH]n1-c1cc(=O)s[nH]1 | 196.235 | 49.2091 | 0.34309 | 4 | 3 | 21 | 77.43 |
NCC#CS(=O)(=O)N1C=NCC1=O | NCC#CS(=O)(=O)N1C=NCC1=O | true | CCCCC(C)(C)C1CCCC1C | O=C1CN=CN1 | 201.207 | 45.9552 | -1.8937 | 5 | 1 | 20 | 92.83 |
CC(=C)C1=NOCC(CO)S1(=O)=O | C=C(C)C1=NOCC(CO)S1(=O)=O | false | CCC1CCCC(C(C)C)C1(C)C | O=S1(=O)C=NOCC1 | 205.235 | 47.9946 | -0.3181 | 5 | 1 | 24 | 75.96 |
CC#CC1C(CN)N2C=CC(Cl)=C12 | CC#CC1c2c(Cl)ccn2C1CN | false | CCCC1C(CC)C2CCC(C)C12 | c1cc2n(c1)CC2 | 194.665 | 53.7244 | 1.7618 | 2 | 1 | 24 | 30.95 |
CN(C1=NOCC1)C1=CN=C(C)S1 | Cc1ncc(N(C)C2=NOCC2)s1 | false | CC1CCC(C(C)C2CCCC2)C1 | c1ncc(NC2=NOCC2)s1 | 197.263 | 53.258 | 1.62152 | 5 | 0 | 24 | 37.72 |
CC1C2C3N1CCC2S(=O)(=O)C3=C | C=C1C2C3C(C)N2CCC3S1(=O)=O | false | CC1C2CCC3C1C2C(C)C3(C)C | C=C1C2C3CN2CCC3S1(=O)=O | 199.275 | 49.9108 | 0.3897 | 3 | 0 | 26 | 37.38 |
NCC1C(=N)N(O)C2=C1C=C(N)S2 | N=C1C(CN)c2cc(N)sc2N1O | false | CCC1C(C)C(C)C2CC(C)CC12 | N=C1Cc2ccsc2N1 | 198.251 | 52.519 | 0.55907 | 5 | 4 | 23 | 99.36 |
NCC1=CSC(O)=C1C1NCC=C1 | NCc1csc(O)c1C1C=CCN1 | false | CCC1CCC(C)C1C1CCCC1 | C1=CC(c2ccsc2)NC1 | 196.275 | 53.7589 | 1.1129 | 4 | 3 | 25 | 58.28 |
CC1=C2CCS(=O)(=O)ON=C2C=C1 | CC1=C2CCS(=O)(=O)ON=C2C=C1 | true | CC1CCC2CCC(C)(C)CCC12 | O=S1(=O)CCC2=CC=CC2=NO1 | 199.231 | 48.7638 | 0.9788 | 4 | 0 | 22 | 55.73 |
C=C1CCCC1N1SC(=O)SC1=O | C=C1CCCC1n1sc(=O)sc1=O | false | CC1CC(C)C(C2CCCC2C)C1 | C=C1CCCC1n1sc(=O)sc1=O | 215.299 | 54.754 | 1.6127 | 5 | 0 | 22 | 39.07 |
CCN(C)C(CC#CC)S(N)(=O)=O | CC#CCC(N(C)CC)S(N)(=O)=O | false | CCCCC(C(C)CC)C(C)(C)C | 204.295 | 53.2662 | -0.0339 | 3 | 1 | 29 | 63.4 |
|
NCC1C=C(C2NC12)N(O)C(N)=S | NCC1C=C(N(O)C(N)=S)C2NC12 | false | CCC1CC(C(C)C(C)C)C2CC12 | C1=CC2NC2C1 | 200.267 | 51.75 | -1.266 | 4 | 4 | 25 | 97.45 |
O=S1(=O)C2CC3C=CC2C3C1C#C | C#CC1C2C3C=CC2C(C3)S1(=O)=O | false | CCC1C2C3CCC2C(C3)C1(C)C | O=S1(=O)CC2C3C=CC2C1C3 | 194.255 | 49.5558 | 0.6073 | 2 | 0 | 23 | 34.14 |
CC(NS(N)(=O)=O)C=NOCC#N | CC(C=NOCC#N)NS(N)(=O)=O | false | CCCCCCC(C)CC(C)(C)C | 206.227 | 45.7619 | -1.30602 | 5 | 2 | 23 | 117.57 |
|
NC1=C(N=CS1)C(=O)CN1CCC1 | Nc1scnc1C(=O)CN1CCC1 | false | CC1CCCC1C(C)CC1CCC1 | O=C(CN1CCC1)c1cscn1 | 197.263 | 51.9139 | 0.6137 | 5 | 1 | 24 | 59.22 |
CN1C2C3=C(SN=C3)C3NC3C12C | CN1C2c3cnsc3C3NC3C21C | false | CC1C2C3CCCC3C3CC3C12C | c1nsc2c1C1NC1C1NC21 | 193.275 | 50.6877 | 0.9148 | 4 | 1 | 24 | 37.84 |
CC1=NN2C(OCCC=C2C)=C1Cl | CC1=CCCOc2c(Cl)c(C)nn21 | false | CC1CC2C(C)CCCCC2C1C | C1=Cn2nccc2OCC1 | 198.653 | 52.033 | 2.48822 | 3 | 0 | 24 | 27.05 |
CC1C2=CSC=C2C11C=CCC1=C | C=C1CC=CC12c1cscc1C2C | false | CC1CCCC12C(C)C1CCCC12 | C=C1CC=CC12Cc1cscc12 | 188.295 | 57.309 | 3.6191 | 1 | 0 | 25 | 0 |
CC12CS(=O)(=O)N(N)C1(CN2)C#C | C#CC12CNC1(C)CS(=O)(=O)N2N | false | CCC12CCC1(C)CC(C)(C)C2C | O=S1(=O)CC2NCC2N1 | 201.251 | 47.7849 | -1.7606 | 4 | 2 | 24 | 75.43 |
C1CC1(C1OC=CO1)C1=NSC=C1 | C1=COC(C2(c3ccsn3)CC2)O1 | false | C1CCC(C2(C3CCCC3)CC2)C1 | C1=COC(C2(c3ccsn3)CC2)O1 | 195.243 | 48.124 | 2.0188 | 4 | 0 | 22 | 31.35 |
CNC(=S)NCCC1COC(=N)N1 | CNC(=S)NCCC1COC(=N)N1 | true | CCC(C)CCCC1CCC(C)C1 | N=C1NCCO1 | 202.283 | 54.8798 | -0.60643 | 3 | 4 | 27 | 69.17 |
O=C1ON2CC3CC(C=C3)N=C2S1 | O=C1ON2CC3C=CC(C3)N=C2S1 | false | CC1CC2CC3CCC(C3)CC2C1 | O=C1ON2CC3C=CC(C3)N=C2S1 | 196.231 | 49.248 | 1.4011 | 5 | 0 | 21 | 41.9 |
C=CC1OC=CS(=O)(=O)NC=NO1 | C=CC1OC=CS(=O)(=O)NC=NO1 | true | CCC1CCCCC(C)(C)CCC1 | O=S1(=O)C=COCON=CN1 | 204.207 | 45.8425 | -0.1208 | 5 | 1 | 21 | 76.99 |
NC(=N)C1=COS(=O)(=O)C2CC2C1 | N=C(N)C1=COS(=O)(=O)C2CC2C1 | false | CC(C)C1CCC(C)(C)C2CC2C1 | O=S1(=O)OC=CCC2CC21 | 202.235 | 46.5139 | -0.05513 | 4 | 2 | 23 | 93.24 |
COCCC=NN=C1SNC=C1C | COCCC=NN=c1s[nH]cc1C | false | CCCCCCCC1CCCC1C | N=c1cc[nH]s1 | 199.279 | 53.9547 | 1.30762 | 4 | 1 | 26 | 49.74 |
CC1COCCN=CNOS1(=O)=O | CC1COCCN=CNOS1(=O)=O | true | CC1CCCCCCCCC1(C)C | O=S1(=O)CCOCCN=CNO1 | 208.239 | 46.7805 | -0.7156 | 6 | 1 | 25 | 76.99 |
CC1C(C)C1OC1=C(C)NSC1=O | Cc1[nH]sc(=O)c1OC1C(C)C1C | false | CC1CCC(C)C1CC1C(C)C1C | O=c1s[nH]cc1OC1CC1 | 199.275 | 52.4207 | 1.77802 | 3 | 1 | 26 | 42.09 |
CC(C)CN1N=CC=C1NC(N)=S | CC(C)Cn1nccc1NC(N)=S | false | CC(C)CC1CCCC1CC(C)C | c1cn[nH]c1 | 198.295 | 57.4731 | 1.1946 | 3 | 2 | 27 | 55.87 |
CC12NC(=S)NC1CN1C(C=O)C21 | CC12NC(=S)NC1CN1C(C=O)C12 | false | CCC1C2CC3CC(C)CC3(C)C12 | S=C1NC2CN3CC3C2N1 | 197.263 | 51.4084 | -1.1433 | 3 | 2 | 24 | 44.14 |
CC1=CC2(NCC=C2)S(=O)(=O)C=C1 | CC1=CC2(C=CCN2)S(=O)(=O)C=C1 | false | CC1CCC(C)(C)C2(CCCC2)C1 | O=S1(=O)C=CC=CC12C=CCN2 | 197.259 | 51.6905 | 0.7305 | 3 | 1 | 24 | 46.17 |
CN(C1=COC(C)=C1)S(=O)(=O)C=C | C=CS(=O)(=O)N(C)c1coc(C)c1 | false | CCC(C)(C)C(C)C1CCC(C)C1 | c1ccoc1 | 201.247 | 50.9648 | 1.49752 | 3 | 0 | 24 | 50.52 |
C=CS(=O)(=O)N1CC2NC3CC2C13 | C=CS(=O)(=O)N1CC2NC3CC2C31 | false | CCC(C)(C)C1CC2CC3CC2C31 | C1NC2C3CC2C1N3 | 200.263 | 48.4295 | -0.4958 | 3 | 1 | 25 | 49.41 |
CCCN1C(C)=NC2=C1SN=C2N | CCCn1c(C)nc2c(N)nsc21 | false | CCCC1C(C)CC2C(C)CCC12 | c1nc2cnsc2[nH]1 | 196.279 | 54.8454 | 1.79342 | 5 | 1 | 25 | 56.73 |
OCC1=NC2=C(O1)SC1=C2CCO1 | OCc1nc2c3c(sc2o1)OCC3 | false | CCC1CC2CC3CCCC3C2C1 | c1nc2c3c(sc2o1)OCC3 | 197.215 | 47.0078 | 1.3165 | 5 | 1 | 20 | 55.49 |
CC1OC2=C(SC=N2)C2CNC12C | CC1Oc2ncsc2C2CNC12C | false | CC1CC2CCCC2C2CCC12C | c1nc2c(s1)C1CNC1CO2 | 196.275 | 51.3527 | 1.3695 | 4 | 1 | 25 | 34.15 |
CNC1CC2=CSC(OC)=C2C1C | CNC1Cc2csc(OC)c2C1C | false | CCC1CC2CCC(CC)C2C1C | c1scc2c1CCC2 | 197.303 | 55.8377 | 2.0043 | 3 | 1 | 28 | 21.26 |
CC1=CCN=CNNC2=CN=C1S2 | CC1=CCN=CNNc2cnc1s2 | false | CC1CCCCCCC2CCC1C2 | C1=Cc2ncc(s2)NNC=NC1 | 194.263 | 55.8824 | 1.5048 | 5 | 2 | 23 | 49.31 |
CC=C1CC2=C(C1)S(=O)(=O)C1CC21 | CC=C1CC2=C(C1)S(=O)(=O)C1CC21 | true | CCC1CC2C3CC3C(C)(C)C2C1 | C=C1CC2=C(C1)S(=O)(=O)C1CC21 | 196.271 | 50.8318 | 1.7975 | 2 | 0 | 25 | 34.14 |
CC1=CCCCCN(O)C(=S)N1O | CC1=CCCCCN(O)C(=S)N1O | true | CC1CCCCCC(C)C(C)C1C | S=C1NC=CCCCCN1 | 202.279 | 52.324 | 1.7414 | 3 | 2 | 27 | 46.94 |
CNC1C=CN(CC2CN2)S1(=O)=O | CNC1C=CN(CC2CN2)S1(=O)=O | true | CCC1CCC(CC2CC2)C1(C)C | O=S1(=O)CC=CN1CC1CN1 | 203.267 | 49.4042 | -1.3372 | 4 | 2 | 26 | 71.35 |
CC=CC(CO)NCC1=NC=NS1 | CC=CC(CO)NCc1ncns1 | false | CCCC(CC)CCC1CCCC1 | c1ncsn1 | 199.279 | 52.4365 | 0.5647 | 5 | 2 | 26 | 58.04 |
CC=CC1NCC1N1SC(=O)N=C1 | CC=CC1NCC1n1cnc(=O)s1 | false | CCCC1CCC1C1CCC(C)C1 | O=c1ncn(C2CNC2)s1 | 197.263 | 52.0157 | 0.3938 | 5 | 1 | 24 | 46.92 |
CCC(C)=CC1OC1CNC(N)=S | CCC(C)=CC1OC1CNC(N)=S | true | CCC(C)CC1CC1CCC(C)C | C1CO1 | 200.307 | 57.4971 | 0.9433 | 2 | 2 | 29 | 50.58 |
CCC1=NN(C)C(=N1)S(=O)(=O)C#N | CCc1nc(S(=O)(=O)C#N)n(C)n1 | false | CCC1CC(C)C(C(C)(C)CC)C1 | c1nc[nH]n1 | 200.223 | 43.1798 | -0.36772 | 6 | 0 | 21 | 88.64 |
CC12OCC34CC1C(=CC23)S4(=O)=O | CC12OCC34CC1C(=CC23)S4(=O)=O | true | CC12CCC34CC1C(CC23)C4(C)C | O=S1(=O)C2=CC3C4OCC31CC24 | 198.243 | 45.6878 | 0.4761 | 3 | 0 | 23 | 43.37 |
CN=C1OC=C(N2CCC2)C(Cl)=C1 | CN=c1cc(Cl)c(N2CCC2)co1 | false | CCC1CCC(C2CCC2)C(C)C1 | N=c1ccc(N2CCC2)co1 | 198.653 | 52.035 | 1.6736 | 3 | 0 | 24 | 28.74 |
CNC1=C(SN=C1C)C(=O)N1CC1 | CNc1c(C)nsc1C(=O)N1CC1 | false | CCC1C(C)CCC1C(C)C1CC1 | O=C(c1ccns1)N1CC1 | 197.263 | 52.3012 | 0.94902 | 4 | 1 | 24 | 45 |
C=CC=CC(=C)ON1N=CSC1=N | C=CC=CC(=C)On1ncsc1=N | false | CCCCC(C)CC1CCCC1C | N=c1[nH]ncs1 | 195.247 | 51.0157 | 1.10857 | 5 | 1 | 22 | 50.9 |
CN1C2CN(C)NS(=O)(=O)C2C1=O | CN1CC2C(C(=O)N2C)S(=O)(=O)N1 | false | CC1CC2C(C)C(C)C2C(C)(C)C1 | O=C1NC2CNNS(=O)(=O)C12 | 205.239 | 45.0315 | -2.0246 | 4 | 1 | 24 | 69.72 |
CC(C)(C)NC(=O)C1=CC(=O)NS1 | CC(C)(C)NC(=O)c1cc(=O)[nH]s1 | false | CC1CCC(C(C)CC(C)(C)C)C1 | O=c1ccs[nH]1 | 200.263 | 52.1589 | 0.9647 | 3 | 2 | 25 | 61.96 |
NC1C2NS(=O)(=O)C2C(O)C1=NO | NC1C(=NO)C(O)C2C1NS2(=O)=O | false | CCC1C(C)C2CC(C)(C)C2C1C | N=C1CC2NS(=O)(=O)C2C1 | 207.211 | 42.8352 | -2.8114 | 6 | 4 | 22 | 125.01 |
NC1=CC2=C(C=CS2)N1C1CCC1 | Nc1cc2sccc2n1C1CCC1 | false | CC1CC2CCCC2C1C1CCC1 | c1cc2c(ccn2C2CCC2)s1 | 192.287 | 57.1154 | 3.01 | 3 | 1 | 25 | 30.95 |
O=S1(=O)CC2CC3CCC3(C#N)N12 | N#CC12CCC1CC1CS(=O)(=O)N12 | false | CCC12CCC1CC1CC(C)(C)C12 | O=S1(=O)CC2CC3CCC3N21 | 198.247 | 45.0988 | 0.07648 | 3 | 0 | 23 | 61.17 |
CC1=C(OCC1=NN)C1=CSN=N1 | CC1=C(c2csnn2)OCC1=NN | false | CCC1CCC(C2CCCC2)C1C | N=C1C=C(c2csnn2)OC1 | 196.235 | 50.0774 | 0.614 | 6 | 1 | 21 | 73.39 |
CC1=NSN2C(C=C)C=CCN=C12 | C=CC1C=CCN=C2C(C)=NSN21 | false | CCC1CCCCC2C(C)CCC12 | C1=CCN2SN=CC2=NC1 | 193.275 | 57.966 | 1.849 | 4 | 0 | 24 | 27.96 |
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