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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=NNN(C1=O)C1=C(C)C=NS1 | Cc1cnsc1-n1[nH]nc(C)c1=O | false | CC1CCC(C2CCCC2C)C1C | O=c1cn[nH]n1-c1ccns1 | 196.235 | 49.3307 | 0.63394 | 5 | 1 | 21 | 63.57 |
CN1SC=C2C1=NC(=N)C(C)=C2C | Cc1c2csn(C)c-2nc(=N)c1C | false | CC1CC2C(C)CCC2C(C)C1C | N=c1ccc2cs[nH]c-2n1 | 193.275 | 53.0357 | 1.68271 | 4 | 1 | 24 | 41.67 |
OC1=C2OC3=C(C=CC3)N2SC1=O | O=c1sn2c3c(oc2c1O)CC=C3 | false | CC1CC2C3CCCC3CC2C1C | O=c1cc2oc3c(n2s1)C=CC3 | 195.199 | 48.2128 | 1.2289 | 5 | 1 | 18 | 54.85 |
CCC=C(C(C)=O)C1=NSN=C1N | CCC=C(C(C)=O)c1nsnc1N | false | CCCC(C(C)C)C1CCCC1C | c1cnsn1 | 197.263 | 53.2704 | 1.5027 | 5 | 1 | 24 | 68.87 |
CCC(C)=CN1CCC(=C)S1(=O)=O | C=C1CCN(C=C(C)CC)S1(=O)=O | false | CCC(C)CC1CCC(C)C1(C)C | C=C1CCNS1(=O)=O | 201.291 | 53.4308 | 1.8494 | 2 | 0 | 28 | 37.38 |
NC1=CS(=O)(=O)N(O)C2CC=CC12 | NC1=CS(=O)(=O)N(O)C2CC=CC12 | true | CC1CC(C)(C)C(C)C2CCCC12 | O=S1(=O)C=CC2C=CCC2N1 | 202.235 | 45.8507 | -0.2342 | 4 | 2 | 23 | 83.63 |
C=CC(NNS(=O)(=O)C1CO1)C#C | C#CC(C=C)NNS(=O)(=O)C1CO1 | false | CCC(CC)CCC(C)(C)C1CC1 | C1CO1 | 202.235 | 47.7492 | -1.0455 | 4 | 2 | 23 | 70.73 |
N=C1N2C=CCC2C2=C1SNC2=O | N=C1c2s[nH]c(=O)c2C2CC=CN12 | false | CC1CCC2C(C)C3CCCC3C12 | N=C1c2s[nH]c(=O)c2C2CC=CN12 | 193.231 | 50.1054 | 1.03587 | 3 | 2 | 20 | 59.95 |
CC12CCC3(C1)CS(=O)(=O)C2(C)N3 | CC12CCC3(C1)CS(=O)(=O)C2(C)N3 | true | CC1(C)CC23CCC(C)(C2)C1(C)C3 | O=S1(=O)CC23CCC(C2)C1N3 | 201.291 | 50.0165 | 0.6632 | 3 | 1 | 28 | 46.17 |
OC1CC(=C)C(=C1)C(=O)S(O)(=O)=O | C=C1CC(O)C=C1C(=O)S(=O)(=O)O | false | CC1CC(C)C(C(C)C(C)(C)C)C1 | C=C1C=CCC1 | 204.203 | 44.4024 | -0.352 | 4 | 2 | 21 | 91.67 |
N=C1OC=CN1C=CC1=CC=NS1 | N=c1occn1C=Cc1ccns1 | false | CC1CCCC1CCC1CCCC1 | N=c1occn1C=Cc1ccns1 | 193.231 | 49.8907 | 1.64497 | 5 | 1 | 20 | 54.81 |
COCC(CN)ON=C1NC=CS1 | COCC(CN)ON=c1[nH]ccs1 | false | CCCC(CC)CCC1CCCC1 | N=c1[nH]ccs1 | 203.267 | 50.0361 | -0.1178 | 5 | 2 | 26 | 72.63 |
CC1(C)NN(CC#N)C(=S)NN=C1 | CC1(C)C=NNC(=S)N(CC#N)N1 | false | CCCC1CC(C)(C)CCCC1C | S=C1NN=CCNN1 | 197.267 | 53.7594 | -0.03092 | 4 | 2 | 24 | 63.45 |
CC1=C(SC=C1O)C1CC2CC1N2 | Cc1c(O)csc1C1CC2CC1N2 | false | CC1CCC(C2CC3CC2C3)C1C | c1csc(C2CC3CC2N3)c1 | 195.287 | 53.4075 | 1.97992 | 3 | 2 | 26 | 32.26 |
CC(N)C(C=NO)C1=CNSC1=O | CC(N)C(C=NO)c1c[nH]sc1=O | false | CCCC(C(C)C)C1CCCC1C | O=c1cc[nH]s1 | 201.251 | 51.6086 | 0.3272 | 5 | 3 | 24 | 91.47 |
CN1CC1C#CC1=NC=NS1(=O)=O | CN1CC1C#CC1=NC=NS1(=O)=O | true | CC1CC1CCC1CCCC1(C)C | O=S1(=O)N=CN=C1C#CC1CN1 | 197.219 | 49.0408 | -0.926 | 4 | 0 | 20 | 61.87 |
CC(=C)C1=C2OCC(C=C)C2=NS1 | C=CC1COc2c1nsc2C(=C)C | false | CCC1CCC2C(C(C)C)CCC12 | c1snc2c1OCC2 | 193.271 | 55.255 | 2.8382 | 3 | 0 | 24 | 22.12 |
CC1NCCC2C1NS(=O)(=O)N2O | CC1NCCC2C1NS(=O)(=O)N2O | true | CC1CCCC2C1CC(C)(C)C2C | O=S1(=O)NC2CCNCC2N1 | 207.255 | 45.3387 | -1.3554 | 4 | 3 | 26 | 81.67 |
CCS(=O)(=O)NC(=O)C=C(N)C=O | CCS(=O)(=O)NC(=O)C=C(N)C=O | true | CCC(C)CC(C)CC(C)(C)CC | 206.223 | 45.9379 | -1.5062 | 5 | 2 | 23 | 106.33 |
|
O=S1(=O)OCC2COC3CC=CC123 | O=S1(=O)OCC2COC3CC=CC231 | false | CC1(C)CCC2CCC3CCCC321 | O=S1(=O)OCC2COC3CC=CC231 | 202.231 | 44.5898 | 0.0601 | 4 | 0 | 23 | 52.6 |
CC1C2(C)COC1(C=O)S(=O)(=O)C2 | CC1C2(C)COC1(C=O)S(=O)(=O)C2 | true | CCC12CCC(C)(CC1(C)C)C2C | O=S1(=O)CC2COC1C2 | 204.247 | 45.8048 | -0.0174 | 4 | 0 | 25 | 60.44 |
CC(C=O)=C1CCC(=C1)S(O)(=O)=O | CC(C=O)=C1C=C(S(=O)(=O)O)CC1 | false | CCC(C)C1CCC(C(C)(C)C)C1 | C=C1C=CCC1 | 202.231 | 47.6296 | 1.0673 | 3 | 1 | 23 | 71.44 |
CC1(CN1NS(N)(=O)=O)C1CCO1 | CC1(C2CCO2)CN1NS(N)(=O)=O | false | CC(C)(C)CC1CC1(C)C1CCC1 | C1CC(C2CN2)O1 | 207.255 | 45.7109 | -1.4423 | 4 | 2 | 26 | 84.43 |
COC1CC2CS(=O)(=O)CC22NC12 | COC1CC2CS(=O)(=O)CC23NC13 | false | CCC1CC2CC(C)(C)CC23CC13 | O=S1(=O)CC2CCC3NC23C1 | 203.263 | 47.2125 | -0.8397 | 4 | 1 | 26 | 65.31 |
C1CC1C#CC1COC2=CSN=C12 | C(#CC1COc2csnc21)C1CC1 | false | C1CC2CCC(CCC3CC3)C2C1 | C(#CC1COc2csnc21)C1CC1 | 191.255 | 50.85 | 2.0325 | 3 | 0 | 22 | 22.12 |
C=CN1C(C=C)=CC2=C1SC(=O)S2 | C=Cc1cc2sc(=O)sc2n1C=C | false | CCC1CC2CC(C)CC2C1CC | O=c1sc2cc[nH]c2s1 | 209.295 | 60.44 | 2.868 | 4 | 0 | 20 | 22 |
CC(C#C)=C1COCC2=C1SC=N2 | C#CC(C)=C1COCc2ncsc21 | false | CCC(C)C1CCCC2CCCC21 | C=C1COCc2ncsc21 | 191.255 | 53.197 | 2.08 | 3 | 0 | 22 | 22.12 |
CC=NOC(ONC(N)=S)C#CC | CC#CC(ON=CC)ONC(N)=S | false | CCCCC(CCC)CCC(C)C | 201.251 | 53.4951 | 0.1229 | 4 | 2 | 24 | 68.87 |
|
CN1CC1C(CO)CC1=NC=NS1 | CN1CC1C(CO)Cc1ncns1 | false | CCC(CC1CCCC1)C1CC1C | c1nsc(CCC2CN2)n1 | 199.279 | 50.6068 | 0.0031 | 5 | 1 | 26 | 49.02 |
CC#CS(=O)(=O)C=CC(=C)C=NO | C=C(C=CS(=O)(=O)C#CC)C=NO | false | CCCC(C)CCC(C)(C)CCC | 199.231 | 50.9283 | 0.9119 | 4 | 1 | 22 | 66.73 |
|
C=C1NC(=S)NN=C1C1CN1C=O | C=C1NC(=S)NN=C1C1CN1C=O | true | CCC1CC1C1CCC(C)CC1C | C=C1NC(=S)NN=C1C1CN1 | 196.235 | 52.0024 | -0.8256 | 3 | 2 | 21 | 56.5 |
CC=C(C)C1=CSC(=O)N1CC=O | CC=C(C)c1csc(=O)n1CC=O | false | CCCC1C(C)CCC1C(C)CC | O=c1[nH]ccs1 | 197.259 | 53.968 | 1.5319 | 4 | 0 | 24 | 39.07 |
CC(=C1C=CC(O)C1=O)S(N)(=O)=O | CC(=C1C=CC(O)C1=O)S(N)(=O)=O | true | CC1CCC(C(C)C(C)(C)C)C1C | C=C1C=CCC1=O | 203.219 | 45.961 | -0.9513 | 4 | 2 | 22 | 97.46 |
CN1CC(C)=CCCC2=NC=C1S2 | CC1=CCCc2ncc(s2)N(C)C1 | false | CC1CCCC2CCC(C2)C(C)C1 | C1=CCNc2cnc(s2)CC1 | 194.303 | 57.462 | 2.4718 | 3 | 0 | 27 | 16.13 |
CC=CCC1=C(C)C(=CS1)C#CC | CC#Cc1csc(CC=CC)c1C | false | CCCCC1CCC(CCC)C1C | c1ccsc1 | 190.311 | 60.126 | 3.54652 | 1 | 0 | 27 | 0 |
O=S1(=O)CC23CC1CC(C2)N=CN3 | O=S1(=O)CC23CC(CC1C2)N=CN3 | false | CC1(C)CC23CCCC(CC1C2)C3 | O=S1(=O)CC23CC(CC1C2)N=CN3 | 200.263 | 49.5725 | -0.2938 | 4 | 1 | 25 | 58.53 |
CC12OS(=O)(=O)NC1C2C=NN=C | C=NN=CC1C2NS(=O)(=O)OC12C | false | CCCCC1C2CC(C)(C)CC12C | O=S1(=O)NC2CC2O1 | 203.223 | 46.8645 | -0.7055 | 5 | 1 | 22 | 80.12 |
OCC1=CNN(C1=O)C1=CC=NS1 | O=c1c(CO)c[nH]n1-c1ccns1 | false | CCC1CCC(C2CCCC2)C1C | O=c1cc[nH]n1-c1ccns1 | 197.219 | 47.9845 | 0.1144 | 5 | 2 | 20 | 70.91 |
O=CNC=CC1=NN2C=CSC2=C1 | O=CNC=Cc1cc2sccn2n1 | false | CCCCCC1CC2CCCC2C1 | c1cc2sccn2n1 | 193.231 | 51.3027 | 1.1125 | 4 | 1 | 20 | 46.4 |
CN(CC#N)C1=CC(C=NO)=NS1 | CN(CC#N)c1cc(C=NO)ns1 | false | CCCC1CCC(C(C)CCC)C1 | c1cnsc1 | 196.235 | 50.3775 | 0.91098 | 6 | 1 | 21 | 72.51 |
O=S1(=O)C2=NCCN2NCC11CO1 | O=S1(=O)C2=NCCN2NCC12CO2 | false | CC1(C)C2CCCC2CCC12CC2 | O=S1(=O)C2=NCCN2NCC12CO2 | 203.223 | 44.6135 | -1.6825 | 6 | 1 | 22 | 74.3 |
O=C1C=CCNC2=C1SC(=C2)C#N | N#Cc1cc2c(s1)C(=O)C=CCN2 | false | CCC1CC2CCCCC(C)C2C1 | O=C1C=CCNc2ccsc21 | 190.227 | 50.9942 | 1.78418 | 4 | 1 | 19 | 52.89 |
CCCN1CC=CC=NOS1(=O)=O | CCCN1CC=CC=NOS1(=O)=O | true | CCCC1CCCCCCC1(C)C | O=S1(=O)NCC=CC=NO1 | 204.251 | 49.5008 | 0.5154 | 4 | 0 | 25 | 58.97 |
CC1=NNC2(CN3N=CC(Cl)=C23)C1 | CC1=NNC2(C1)Cn1ncc(Cl)c12 | false | CC1CCC2(C1)CC1CCC(C)C12 | C1=NNC2(C1)Cn1nccc12 | 196.641 | 49.7767 | 1.1146 | 4 | 1 | 22 | 42.21 |
NC1=NC=C(S1)C12CCC=CC1O2 | Nc1ncc(C23CCC=CC2O3)s1 | false | CC1CCC(C23CCCCC2C3)C1 | C1=CC2OC2(c2cncs2)CC1 | 194.259 | 51.4514 | 1.6694 | 4 | 1 | 23 | 51.44 |
CC1(CC=CC=C1)C1=NSC=C1O | CC1(c2nscc2O)C=CC=CC1 | false | CC1CCCC1C1(C)CCCCC1 | C1=CCC(c2ccsn2)C=C1 | 193.271 | 54.0278 | 2.6225 | 3 | 1 | 24 | 33.12 |
NN=C1C=CC2=C(N1O)C(Cl)=CN2 | NN=c1ccc2[nH]cc(Cl)c2n1O | false | CCC1CCC2CCC(C)C2C1C | N=c1ccc2[nH]ccc2[nH]1 | 198.613 | 48.2336 | 0.6345 | 4 | 3 | 20 | 79.33 |
CC1CC(=C)C2=C(N1)C(=NS2)C#N | C=C1CC(C)Nc2c(C#N)nsc21 | false | CCC1CCC2C(C)CC(C)CC12 | C=C1CCNc2cnsc21 | 191.259 | 53.5647 | 2.23208 | 4 | 1 | 22 | 48.71 |
CC1CCC1C1=C(N)C(C=C)=CS1 | C=Cc1csc(C2CCC2C)c1N | false | CCC1CCC(C2CCC2C)C1C | c1csc(C2CCC2)c1 | 193.315 | 59.9614 | 3.4868 | 2 | 1 | 28 | 26.02 |
COC(C=C)C(C)(NC(N)=S)C=O | C=CC(OC)C(C)(C=O)NC(N)=S | false | CCC(CC)C(C)(CC)CC(C)C | 202.279 | 55.3841 | -0.0218 | 3 | 2 | 27 | 64.35 |
|
CC1=CSC(C)=C1ON(C=O)C=O | Cc1csc(C)c1ON(C=O)C=O | false | CCC(CC)CC1C(C)CCC1C | c1ccsc1 | 199.231 | 48.388 | 1.27354 | 4 | 0 | 22 | 46.61 |
CC=C1C(=C)N=CNN(C)S1(=O)=O | C=C1N=CNN(C)S(=O)(=O)C1=CC | false | CCC1C(C)CCCC(C)C1(C)C | C=C1N=CNNS(=O)(=O)C1=C | 201.251 | 51.2075 | 0.212 | 4 | 1 | 24 | 61.77 |
CNS(=O)(=O)C1C=CCOC1=NN | CNS(=O)(=O)C1C=CCOC1=NN | true | CCC1CCCCC1C(C)(C)CC | N=C1CC=CCO1 | 205.239 | 48.4819 | -1.2372 | 5 | 2 | 24 | 93.78 |
CC1C(N1CC=NO)C1=CSN=C1 | CC1C(c2cnsc2)N1CC=NO | false | CCCCC1C(C)C1C1CCCC1 | c1nscc1C1CN1 | 197.263 | 51.3015 | 1.3483 | 5 | 1 | 24 | 48.49 |
NNC(=S)NC1C2C3CC1CCN23 | NNC(=S)NC1C2CCN3C(C2)C13 | false | CCC(C)CC1C2CCC3C(C2)C13 | C1CN2C3CC1CC32 | 198.295 | 53.8508 | -0.8308 | 3 | 3 | 27 | 53.09 |
ON=CCC=CC1=CC=C(Cl)C=N1 | ON=CCC=Cc1ccc(Cl)cn1 | false | CCCCCCC1CCC(C)CC1 | c1ccncc1 | 196.637 | 53.1765 | 2.5983 | 3 | 1 | 22 | 45.48 |
ON1CC2(CNC1=S)C1OC2C=C1 | ON1CC2(CNC1=S)C1C=CC2O1 | false | CC1CCC2(CC1C)C1CCC2C1 | S=C1NCC2(CN1)C1C=CC2O1 | 198.247 | 49.3272 | -0.1107 | 3 | 2 | 23 | 44.73 |
ON1C2C3CC4(O)CC4C23NC1=S | ON1C(=S)NC23C(CC4(O)CC42)C13 | false | CC1CC23C(CC4(C)CC42)C3C1C | S=C1NC2C3CC4CC4C32N1 | 198.247 | 47.042 | -0.5424 | 3 | 3 | 23 | 55.73 |
CCC(=O)OC1=CSN=C1C1CC1 | CCC(=O)Oc1csnc1C1CC1 | false | CCC(C)CC1CCCC1C1CC1 | c1cc(C2CC2)ns1 | 197.259 | 50.015 | 2.3359 | 4 | 0 | 24 | 39.19 |
ON1C=C2CS(=O)(=O)C(=C)OC2=N1 | C=C1Oc2nn(O)cc2CS1(=O)=O | false | CC1CC2CC(C)C(C)(C)CC2C1 | C=C1Oc2n[nH]cc2CS1(=O)=O | 202.191 | 41.8033 | -0.1012 | 6 | 1 | 19 | 81.42 |
COCC1=C(N)SC2=C1C(N)=NO2 | COCc1c(N)sc2onc(N)c12 | false | CCCC1C(C)CC2CCC(C)C21 | c1cc2cnoc2s1 | 199.235 | 51.4238 | 1.2001 | 6 | 2 | 22 | 87.3 |
CNN1C2CCC3C(CS1(=O)=O)C23 | CNN1C2CCC3C(CS1(=O)=O)C32 | false | CCC1C2CCC3C(CC1(C)C)C32 | O=S1(=O)CC2C3CCC(N1)C32 | 202.279 | 48.1775 | -0.2092 | 3 | 1 | 27 | 49.41 |
CC(N)C(CO)N1C(C)CNC1=S | CC(N)C(CO)N1C(=S)NCC1C | false | CCC(C(C)C)C1C(C)CCC1C | S=C1NCCN1 | 203.311 | 56.4249 | -0.7269 | 3 | 3 | 30 | 61.52 |
CC#CC1CN1NS(=O)(=O)C(N)=O | CC#CC1CN1NS(=O)(=O)C(N)=O | true | CCCC1CC1CC(C)(C)C(C)C | C1CN1 | 203.223 | 45.5829 | -1.393 | 4 | 2 | 22 | 92.27 |
C=COC=CC(=N)NS(=O)(=O)C=C | C=COC=CC(=N)NS(=O)(=O)C=C | true | CCCCCC(C)CC(C)(C)CC | 202.235 | 50.4012 | 0.70037 | 4 | 2 | 23 | 79.25 |
|
NS(=O)(=O)CCC1(CC1)OCCO | NS(=O)(=O)CCC1(OCCO)CC1 | false | CCCCC1(CCC(C)(C)C)CC1 | C1CC1 | 209.267 | 47.594 | -0.7935 | 4 | 2 | 28 | 89.62 |
CCOCS(=O)(=O)C1CCC=NO1 | CCOCS(=O)(=O)C1CCC=NO1 | true | CCCCC(C)(C)C1CCCCC1 | C1=NOCCC1 | 207.251 | 48.0118 | 0.5175 | 5 | 0 | 26 | 64.96 |
CC1=CC2=C(NC2)C2=C1NC=C2Cl | Cc1cc2c(c3c(Cl)c[nH]c13)NC2 | false | CC1CC2CCC2C2C(C)CCC12 | c1cc2c3c(ccc2[nH]1)CN3 | 192.649 | 55.3724 | 3.05522 | 1 | 2 | 22 | 27.82 |
NCC12CC1(N)CN1C(=O)SN=C21 | NCC12CC1(N)Cn1c2nsc1=O | false | CCC12CC1(C)CC1C(C)CCC12 | O=c1snc2n1CC1CC21 | 198.251 | 48.6418 | -1.3839 | 6 | 2 | 23 | 86.93 |
CCC(O)C12CC1S(=O)(=O)CC2O | CCC(O)C12CC1S(=O)(=O)CC2O | true | CCC(C)C12CC1C(C)(C)CC2C | O=S1(=O)CCC2CC21 | 206.263 | 46.9294 | -0.6947 | 4 | 2 | 27 | 74.6 |
CC1(C)OCC1(O)C=CS(N)(=O)=O | CC1(C)OCC1(O)C=CS(N)(=O)=O | true | CC(C)(C)CCC1(C)CCC1(C)C | C1COC1 | 207.251 | 47.228 | -0.6715 | 4 | 2 | 26 | 89.62 |
CC1C=CCC1(O)CN(C)C(N)=S | CC1C=CCC1(O)CN(C)C(N)=S | true | CC(C)C(C)CC1(C)CCCC1C | C1=CCCC1 | 200.307 | 57.2862 | 0.4889 | 2 | 2 | 29 | 49.49 |
CC1=C(CC(O)C=CC1)S(C)(=O)=O | CC1=C(S(C)(=O)=O)CC(O)C=CC1 | false | CC1CCCC(C)C(C(C)(C)C)C1 | C1=CCCC=CC1 | 202.275 | 51.9246 | 1.0159 | 3 | 1 | 27 | 54.37 |
NC(=O)C1N2CS(=O)(=O)CC2C1=O | NC(=O)C1C(=O)C2CS(=O)(=O)CN21 | false | CC(C)C1C(C)C2CC(C)(C)CC21 | O=C1CN2CS(=O)(=O)CC12 | 204.207 | 42.2702 | -2.5205 | 5 | 1 | 21 | 97.54 |
CC1=CSC(N1)=NC1=NC=NCC1 | Cc1csc(=NC2=NC=NCC2)[nH]1 | false | CC1CCC(CC2CCCCC2)C1 | C1=NCCC(N=c2[nH]ccs2)=N1 | 194.263 | 54.3807 | 1.11582 | 4 | 1 | 23 | 52.87 |
CC=CC(=C)C(=C)C1CN1C(N)=S | C=C(C=CC)C(=C)C1CN1C(N)=S | false | CCCC(C)C(C)C1CC1C(C)C | C1CN1 | 194.303 | 60.3734 | 1.6027 | 1 | 1 | 27 | 29.03 |
CCC1=CC(C=O)C2=C1SC(C)=N2 | CCC1=CC(C=O)c2nc(C)sc21 | false | CCC1CC(CC)C2CC(C)CC12 | C1=Cc2scnc2C1 | 193.271 | 53.924 | 2.54102 | 3 | 0 | 24 | 29.96 |
COC1=CCC(C#C)C2=C1SN=C2 | C#CC1CC=C(OC)c2sncc21 | false | CCC1CCC(CC)C2CCCC12 | C1=Cc2sncc2CC1 | 191.255 | 53.291 | 2.2509 | 3 | 0 | 22 | 22.12 |
CCC(=O)CC1(O)CCOS1(=O)=O | CCC(=O)CC1(O)CCOS1(=O)=O | true | CCC(C)CC1(C)CCCC1(C)C | O=S1(=O)CCCO1 | 208.235 | 44.3536 | -0.2057 | 5 | 1 | 25 | 80.67 |
CC1=CC(NC=CC=O)S(=O)(=O)N1 | CC1=CC(NC=CC=O)S(=O)(=O)N1 | true | CCCCCC1CC(C)CC1(C)C | O=S1(=O)CC=CN1 | 202.235 | 47.9402 | -0.5485 | 4 | 2 | 23 | 75.27 |
CC(O)C(=O)C1=CC=C(CCO)S1 | CC(O)C(=O)c1ccc(CCO)s1 | false | CCCC1CCC(C(C)C(C)C)C1 | c1ccsc1 | 200.259 | 51.1201 | 0.8464 | 4 | 2 | 25 | 57.53 |
CC(=O)C1=CCOC2(CC2)S1(=O)=O | CC(=O)C1=CCOC2(CC2)S1(=O)=O | true | CC(C)C1CCCC2(CC2)C1(C)C | O=S1(=O)C=CCOC12CC2 | 202.231 | 45.6008 | 0.3944 | 4 | 0 | 23 | 60.44 |
NC1CC=CNC(=S)N(C=O)C=C1 | NC1C=CN(C=O)C(=S)NC=CC1 | false | CCC1CCC(C)CCCCC1C | S=C1NC=CCCC=CN1 | 197.263 | 54.5091 | 0.0777 | 3 | 2 | 24 | 58.36 |
CN1C(=S)NC2(CN)C3CC3C=C12 | CN1C(=S)NC2(CN)C1=CC1CC12 | false | CCC12CC(C)C(C)C1CC1CC12 | S=C1NC2=CC3CC3C2N1 | 195.291 | 54.9621 | 0.0374 | 2 | 2 | 26 | 41.29 |
CC#CC(=C)C1CN2C=NSC2=N1 | C=C(C#CC)C1CN2C=NSC2=N1 | false | CCCC(C)C1CC2CCCC2C1 | C1=NSC2=NCCN12 | 191.259 | 56.602 | 1.2962 | 4 | 0 | 22 | 27.96 |
CC(CO)C1=CN2SC(N)=NC2=C1 | CC(CO)c1cc2nc(N)sn2c1 | false | CCC(C)C1CC2CC(C)CC2C1 | c1cc2ncsn2c1 | 197.263 | 52.9822 | 1.0738 | 5 | 2 | 24 | 63.55 |
CCCN1C=NCC2(CO2)S1(=O)=O | CCCN1C=NCC2(CO2)S1(=O)=O | true | CCCC1CCCC2(CC2)C1(C)C | O=S1(=O)NC=NCC12CO2 | 204.251 | 47.9588 | -0.2034 | 4 | 0 | 25 | 62.27 |
CCN(C(C)=N)C1=CC(Cl)=C(C)N1 | CCN(C(C)=N)c1cc(Cl)c(C)[nH]1 | false | CCC(C(C)C)C1CC(C)C(C)C1 | c1cc[nH]c1 | 199.685 | 56.9604 | 2.79999 | 1 | 2 | 27 | 42.88 |
C=C(C=O)C1CC=NNC(=S)NO1 | C=C(C=O)C1CC=NNC(=S)NO1 | true | CCC(C)C1CCCCC(C)CC1 | S=C1NN=CCCON1 | 199.235 | 52.0554 | -0.1047 | 4 | 2 | 22 | 62.72 |
CC1=C(C=NOC2CC2N)N=CS1 | Cc1scnc1C=NOC1CC1N | false | CC1CCCC1CCCC1CC1C | C(=NOC1CC1)c1cscn1 | 197.263 | 51.9104 | 0.90162 | 5 | 1 | 24 | 60.5 |
CCCC1=NC=C(CC2(N)CC2)S1 | CCCc1ncc(CC2(N)CC2)s1 | false | CCCC1CCC(CC2(C)CC2)C1 | c1ncc(CC2CC2)s1 | 196.319 | 55.9654 | 2.1294 | 3 | 1 | 29 | 38.91 |
CCCC1=CC2=C(CC3CC3C2)S1 | CCCc1cc2c(s1)CC1CC1C2 | false | CCCC1CC2CC3CC3CC2C1 | c1cc2c(s1)CC1CC1C2 | 192.327 | 57.319 | 3.4353 | 1 | 0 | 29 | 0 |
CC1C2C(=O)CC3=CNS(=O)(=O)C123 | CC1C2C(=O)CC3=CNS(=O)(=O)C312 | false | CC1CC2CCC(C)(C)C23C(C)C13 | O=C1CC2=CNS(=O)(=O)C23CC13 | 199.231 | 45.1475 | -0.2192 | 3 | 1 | 22 | 63.24 |
CCN=C1NNC(=S)N(O)CC1C | CCN=C1NNC(=S)N(O)CC1C | true | CCCC1CCC(C)C(C)CC1C | N=C1CCNC(=S)NN1 | 202.283 | 54.5019 | 0.1248 | 3 | 3 | 27 | 59.89 |
CCC(=C)N1CCC(=NN)S1(=O)=O | C=C(CC)N1CCC(=NN)S1(=O)=O | false | CCC(C)C1CCC(CC)C1(C)C | N=C1CCNS1(=O)=O | 203.267 | 51.2962 | 0.2178 | 4 | 1 | 26 | 75.76 |
CON=C1NC=C(S1)C(O)CCN | CON=c1[nH]cc(C(O)CCN)s1 | false | CCCC1CCC(C(C)CCC)C1 | N=c1[nH]ccs1 | 203.267 | 49.8729 | -0.0795 | 5 | 3 | 26 | 83.63 |
ClC1=C(SC2=C1NC(=S)NC2)C=C | C=Cc1sc2c(c1Cl)NC(=S)NC2 | false | CCC1CC2CCC(C)CC2C1C | S=C1NCc2sccc2N1 | 230.745 | 62.4804 | 2.8445 | 2 | 2 | 20 | 24.06 |
NC(=S)N1C(C=CC#C)C1C(O)=O | C#CC=CC1C(C(=O)O)N1C(N)=S | false | CCCCC1C(C(C)C)C1C(C)C | C1CN1 | 196.231 | 51.8092 | -0.4432 | 2 | 2 | 21 | 66.33 |
COC(CCO)S(=O)(=O)OCC#C | C#CCOS(=O)(=O)C(CCO)OC | false | CCCCC(C)(C)C(CC)CCC | 208.235 | 46.2046 | -0.6791 | 5 | 1 | 25 | 72.83 |
|
CC1(C)CCC(C)(C)C2=C1SC=C2 | CC1(C)CCC(C)(C)c2sccc21 | false | CC1(C)CCC(C)(C)C2CCCC21 | c1cc2c(s1)CCCC2 | 194.343 | 59.605 | 4.0971 | 1 | 0 | 31 | 0 |
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