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=COC2COCC2S(=O)(=O)N1 | CC1=COC2COCC2S(=O)(=O)N1 | true | CC1CCC2CCCC2C(C)(C)C1 | O=S1(=O)NC=COC2COCC21 | 205.235 | 45.2925 | -0.4353 | 4 | 1 | 24 | 64.63 |
O=S1(=O)NNC2CC2(CC#C)ON1 | C#CCC12CC1NNS(=O)(=O)NO2 | false | CCCC12CCC(C)(C)CCC1C2 | O=S1(=O)NNC2CC2ON1 | 203.223 | 43.9979 | -1.6054 | 4 | 3 | 22 | 79.46 |
N=CN1CC2=C(O1)C1=C(OCC1)S2 | N=CN1Cc2sc3c(c2O1)CCO3 | false | CCC1CC2CC3CCCC3C2C1 | C1Cc2c(sc3c2ONC3)O1 | 196.231 | 48.4727 | 1.39947 | 4 | 1 | 21 | 45.55 |
CC1COC(CNNC(=S)NN)C1 | CC1COC(CNNC(=S)NN)C1 | true | CCC(C)CCCC1CCC(C)C1 | C1CCOC1 | 204.299 | 54.5805 | -0.7462 | 4 | 4 | 29 | 71.34 |
CC12CCNN=C1C1=C(O2)N=NS1 | CC12CCNN=C1c1snnc1O2 | false | CC12CCCCC1C1CCCC1C2 | C1CC2Oc3nnsc3C2=NN1 | 196.235 | 48.0987 | 0.3866 | 6 | 1 | 21 | 59.4 |
ClC1=CC2=C(C3NC3C2)C(=C1)C#N | N#Cc1cc(Cl)cc2c1C1NC1C2 | false | CCC1CC(C)CC2CC3CC3C12 | c1ccc2c(c1)CC1NC21 | 190.633 | 49.5357 | 1.78068 | 2 | 1 | 20 | 45.73 |
CN=C1NC(C)=C(O1)C1=CSC=C1 | CN=c1[nH]c(C)c(-c2ccsc2)o1 | false | CCC1CC(C)C(C2CCCC2)C1 | N=c1[nH]cc(-c2ccsc2)o1 | 194.259 | 52.5957 | 2.17512 | 3 | 1 | 23 | 41.29 |
CCOC1=C2N(SC=C2C#N)C=N1 | CCOc1ncn2scc(C#N)c12 | false | CCCC1CCC2CCC(CC)C12 | c1cc2cncn2s1 | 193.231 | 48.953 | 1.66618 | 5 | 0 | 20 | 50.32 |
CNC(=S)N1NC2(CC1C2)C(O)=O | CNC(=S)N1NC2(C(=O)O)CC1C2 | false | CCC(C)C1CC2(C(C)C)CC1C2 | C1C2CC1NN2 | 201.251 | 50.0212 | -0.7033 | 3 | 3 | 24 | 64.6 |
CC(C#C)C1=C2C(O)CNC2=NS1 | C#CC(C)c1snc2c1C(O)CN2 | false | CCC(C)C1CCC2CCC(C)C21 | c1snc2c1CCN2 | 194.259 | 52.8115 | 1.3387 | 4 | 2 | 23 | 45.15 |
CN(N=C)C(=S)NC1(CNC1)C#N | C=NN(C)C(=S)NC1(C#N)CNC1 | false | CCC(C)C(C)CC1(CC)CCC1 | C1CNC1 | 197.267 | 54.2594 | -0.72612 | 4 | 2 | 24 | 63.45 |
NC(=O)C1=C2SC=C(C#C)C2=NN1 | C#Cc1csc2c(C(N)=O)[nH]nc12 | false | CCC1CCC2C(C(C)C)CCC12 | c1cc2n[nH]cc2s1 | 191.215 | 50.4236 | 0.7046 | 3 | 2 | 18 | 71.77 |
CC1=C2SC(C=O)=C(C=C)C2=NO1 | C=Cc1c(C=O)sc2c(C)onc12 | false | CCC1CC2C(C)CCC2C1CC | c1cc2nocc2s1 | 193.227 | 52.1015 | 2.65322 | 4 | 0 | 20 | 43.1 |
CC1=CC(CS(C)(=O)=O)=C(C)C1=O | CC1=CC(CS(C)(=O)=O)=C(C)C1=O | true | CC1CC(CC(C)(C)C)C(C)C1C | O=C1C=CC=C1 | 200.259 | 51.1748 | 0.8765 | 3 | 0 | 25 | 51.21 |
COC(C)OC1=NC=C(NC=O)S1 | COC(C)Oc1ncc(NC=O)s1 | false | CCCC1CCC(CC(C)CC)C1 | c1cscn1 | 202.235 | 48.8997 | 1.0826 | 5 | 1 | 23 | 60.45 |
CC1OC2(CCNNC2=O)S1(=O)=O | CC1OC2(CCNNC2=O)S1(=O)=O | true | CC1CC2(CCCCC2C)C1(C)C | O=C1NNCCC12OCS2(=O)=O | 206.223 | 42.9602 | -1.5018 | 5 | 2 | 23 | 84.5 |
COCCS(=O)(=O)C#CC(O)C=O | COCCS(=O)(=O)C#CC(O)C=O | true | CCCCC(C)(C)CCC(C)CC | 206.219 | 45.5096 | -1.4317 | 5 | 1 | 23 | 80.67 |
|
CC1(C)C(=C)C=CC(=O)NS1(=O)=O | C=C1C=CC(=O)NS(=O)(=O)C1(C)C | false | CC1CCC(C)C(C)(C)C(C)(C)C1 | C=C1C=CC(=O)NS(=O)(=O)C1 | 201.247 | 49.4215 | 0.337 | 3 | 1 | 24 | 63.24 |
CN1NC(CN)CC=CN(C)C1=S | CN1C=CCC(CN)NN(C)C1=S | false | CCC1CCCC(C)C(C)C(C)C1 | S=C1NC=CCCNN1 | 200.311 | 57.8591 | -0.1158 | 3 | 2 | 29 | 44.53 |
NCCCNCC1=CCNC(=S)N1 | NCCCNCC1=CCNC(=S)N1 | true | CCCCCCC1CCCC(C)C1 | S=C1NC=CCN1 | 200.311 | 58.3605 | -0.7136 | 3 | 4 | 29 | 62.11 |
ON=CC(O)C1=C(C=C)C(=O)NS1 | C=Cc1c(C(O)C=NO)s[nH]c1=O | false | CCCC(C)C1CCC(C)C1CC | O=c1ccs[nH]1 | 200.219 | 50.269 | 0.5728 | 5 | 3 | 21 | 85.68 |
O=S1(=O)NCC11N=CNC1CC#N | N#CCC1NC=NC12CNS2(=O)=O | false | CCCC1CCCC12CCC2(C)C | O=S1(=O)NCC12CNC=N2 | 200.223 | 45.2992 | -1.47052 | 5 | 2 | 21 | 94.35 |
CC1NCCN(O)C(=N)CS1(=O)=O | CC1NCCN(O)C(=N)CS1(=O)=O | true | CC1CCCC(C)C(C)(C)CC1C | N=C1CS(=O)(=O)CNCCN1 | 207.255 | 47.4707 | -0.98113 | 5 | 3 | 26 | 93.49 |
CC1CC2=C(N1)C1CC1OS2(=O)=O | CC1CC2=C(N1)C1CC1OS2(=O)=O | true | CC1CC2C3CC3CC(C)(C)C2C1 | O=S1(=O)OC2CC2C2=C1CCN2 | 201.247 | 46.1405 | 0.3283 | 4 | 1 | 24 | 55.4 |
OC1=C(CC2CCNC2)C(=O)SN1 | O=c1s[nH]c(O)c1CC1CCNC1 | false | CC1CCC(C)C1CC1CCCC1 | O=c1s[nH]cc1CC1CCNC1 | 200.263 | 51.2852 | 0.294 | 4 | 3 | 25 | 65.12 |
CC(C)=CCCC1=C(N)SC=C1O | CC(C)=CCCc1c(O)csc1N | false | CC(C)CCCC1C(C)CCC1C | c1ccsc1 | 197.303 | 58.1482 | 2.9347 | 3 | 2 | 28 | 46.25 |
O=S1(=O)CC2CN3CCC3C1CO2 | O=S1(=O)CC2CN3CCC3C1CO2 | true | CC1(C)CC2CCC1C1CCC1C2 | O=S1(=O)CC2CN3CCC3C1CO2 | 203.263 | 47.2928 | -0.7435 | 4 | 0 | 26 | 46.61 |
CC1C2C3C2N(C)C=NC3S1(=O)=O | CC1C2C3C2N(C)C=NC3S1(=O)=O | true | CC1CCC2C3C1C3C(C)C2(C)C | O=S1(=O)CC2C3NC=NC1C23 | 200.263 | 49.1928 | -0.2823 | 4 | 0 | 25 | 49.74 |
COCC12CCC(C1O2)S(O)(=O)=O | COCC12CCC(S(=O)(=O)O)C1O2 | false | CCCC12CCC(C(C)(C)C)C1C2 | C1CC2OC2C1 | 208.235 | 44.0506 | -0.1794 | 4 | 1 | 25 | 76.13 |
CCOCC1CNNC(=S)NC1=C | C=C1NC(=S)NNCC1COCC | false | CCCCC1CCCC(C)CC1C | C=C1CCNNC(=S)N1 | 201.295 | 55.9951 | 0.1351 | 3 | 3 | 28 | 45.32 |
CC(=N)N=C1SC=C2N=C(C)SN12 | CC(=N)N=c1scc2nc(C)sn12 | false | CC(C)CC1CCC2CC(C)CC12 | N=c1scc2ncsn12 | 212.303 | 54.6467 | 1.66359 | 5 | 1 | 21 | 53.51 |
CC(C)(C)OCCOC1=NN=CS1 | CC(C)(C)OCCOc1nncs1 | false | CC(C)(C)CCCCC1CCCC1 | c1nncs1 | 202.279 | 51.109 | 1.732 | 5 | 0 | 27 | 44.24 |
NN=C1OC=C(Cl)C2=C1C1CC2C1 | NN=c1occ(Cl)c2c1C1CC2C1 | false | CCC1CCC(C)C2C3CC(C3)C12 | N=c1occc2c1C1CC2C1 | 196.637 | 48.1844 | 1.682 | 3 | 1 | 22 | 51.52 |
NCC1=C(O)C2=C(CNN=CC2)S1 | NCc1sc2c(c1O)CC=NNC2 | false | CCC1CC2CCCCCC2C1C | C1=NNCc2sccc2C1 | 197.263 | 52.9109 | 0.5439 | 5 | 3 | 24 | 70.64 |
CC1C2CC=CC1(C#N)N2C(N)=S | CC1C2CC=CC1(C#N)N2C(N)=S | true | CCC12CCCC(C1C)C2C(C)C | C1=CC2CC(C1)N2 | 193.275 | 53.6774 | 0.77258 | 2 | 1 | 24 | 53.05 |
CN1CC2=C(C1)C1=NSC=C1C=N2 | CN1Cc2ncc3csnc3c2C1 | false | CC1CC2CCC3CCCC3C2C1 | c1nc2c(c3nscc13)CNC2 | 191.259 | 52.586 | 1.6367 | 4 | 0 | 22 | 29.02 |
CC1CN2CC3(CCC2C3)S1(=O)=O | CC1CN2CC3(CCC2C3)S1(=O)=O | true | CC1CC2CC3(CCC2C3)C1(C)C | O=S1(=O)CCN2CC13CCC2C3 | 201.291 | 50.3248 | 0.4102 | 3 | 0 | 28 | 37.38 |
CC=C(CN)N(C1CC1N)C(N)=S | CC=C(CN)N(C(N)=S)C1CC1N | false | CCC(CC)C(C(C)C)C1CC1C | C1CC1 | 200.311 | 57.8162 | -0.5059 | 3 | 3 | 29 | 81.3 |
CC1OC1C(=O)CC1=CSC=C1C | Cc1cscc1CC(=O)C1OC1C | false | CC1CCCC1CC(C)C1CC1C | O=C(Cc1ccsc1)C1CO1 | 196.271 | 52.102 | 1.95542 | 3 | 0 | 25 | 29.6 |
CC(C)CNC(=S)N(C)CCC#N | CC(C)CNC(=S)N(C)CCC#N | true | CCCCC(C)C(C)CCC(C)C | 199.323 | 58.2987 | 1.36238 | 2 | 1 | 30 | 39.06 |
|
C=C(CC1CC1)C1=CSC=C1C#C | C#Cc1cscc1C(=C)CC1CC1 | false | CCC1CCCC1C(C)CC1CC1 | C=C(CC1CC1)c1ccsc1 | 188.295 | 58.629 | 3.5427 | 1 | 0 | 25 | 0 |
CC1OC1C1=CN=CNC(=S)N1O | CC1OC1C1=CN=CNC(=S)N1O | true | CC1CCCCC(C2CC2C)C1C | S=C1NC=NC=C(C2CO2)N1 | 199.235 | 50.2692 | 0.2227 | 4 | 2 | 22 | 60.39 |
CCC1NC2=C(SN=C2)C=C1OC | CCC1Nc2cnsc2C=C1OC | false | CCC1CC2CCCC2CC1CC | C1=Cc2sncc2NC1 | 196.275 | 54.8017 | 2.3345 | 4 | 1 | 25 | 34.15 |
CC(C=C)C(C1CC1)C1=CN=CS1 | C=CC(C)C(c1cncs1)C1CC1 | false | CCC(C)C(C1CCCC1)C1CC1 | c1ncc(CC2CC2)s1 | 193.315 | 56.94 | 3.4588 | 2 | 0 | 28 | 12.89 |
ON1CC=NN(C=CC=O)S1(=O)=O | O=CC=CN1N=CCN(O)S1(=O)=O | false | CCCCC1CCCC(C)C1(C)C | O=S1(=O)NCC=NN1 | 205.195 | 42.9473 | -1.0636 | 5 | 1 | 20 | 90.28 |
CNC1=NC(NCC(C)C#N)=CS1 | CNc1nc(NCC(C)C#N)cs1 | false | CCC(C)CCC1CCC(CC)C1 | c1cscn1 | 196.279 | 54.9274 | 1.75638 | 5 | 2 | 25 | 60.74 |
COC1=C(CC(O)=O)SC(=N)N1C | COc1c(CC(=O)O)sc(=N)n1C | false | CCC1C(CC(C)C)CC(C)C1C | N=c1[nH]ccs1 | 202.235 | 47.0365 | 0.20177 | 5 | 2 | 23 | 75.31 |
CN(N=CS(O)(=O)=O)C(=O)NC=C | C=CNC(=O)N(C)N=CS(=O)(=O)O | false | CCCC(C)C(C)CCC(C)(C)C | 207.211 | 46.5323 | -0.3976 | 4 | 2 | 22 | 99.07 |
|
COC1C2C3CCC(CS1(=O)=O)C23 | COC1C2C3CCC(CS1(=O)=O)C32 | false | CCC1C2C3CCC(CC1(C)C)C32 | O=S1(=O)CC2CCC3C(C1)C23 | 202.275 | 47.7778 | 0.6595 | 3 | 0 | 27 | 43.37 |
NCC(=C)N1OC(CNC1=S)C=C | C=CC1CNC(=S)N(C(=C)CN)O1 | false | CCC1CCC(C)C(C(C)CC)C1 | S=C1NCCON1 | 199.279 | 55.7041 | 0.1351 | 3 | 2 | 26 | 50.52 |
CC1CC(O1)(C1CC1)C1=CSC=N1 | CC1CC(c2cscn2)(C2CC2)O1 | false | CC1CC(C2CCCC2)(C2CC2)C1 | c1nc(C2(C3CC3)CCO2)cs1 | 195.287 | 51.68 | 2.5572 | 3 | 0 | 26 | 22.12 |
CN(CC(C#C)C#N)C1=NC=NS1 | C#CC(C#N)CN(C)c1ncns1 | false | CCC(CC)CC(C)C1CCCC1 | c1ncsn1 | 192.247 | 51.115 | 0.74728 | 5 | 0 | 21 | 52.81 |
CC(NNC(N)=S)C1C=CCC1N | CC(NNC(N)=S)C1C=CCC1N | true | CC(C)CCC(C)C1CCCC1C | C1=CCCC1 | 200.311 | 57.7412 | -0.3839 | 3 | 4 | 29 | 76.1 |
OCCCOC1=CC2=C(COC2)S1 | OCCCOc1cc2c(s1)COC2 | false | CCCCCC1CC2CCCC2C1 | c1cc2c(s1)COC2 | 200.259 | 50.0098 | 1.5395 | 4 | 1 | 25 | 38.69 |
C=C(C=O)C12CC(CN1)OS2(=O)=O | C=C(C=O)C12CC(CN1)OS2(=O)=O | true | CCC(C)C12CCC(CC1(C)C)C2 | O=S1(=O)OC2CNC1C2 | 203.219 | 44.3475 | -0.8403 | 5 | 1 | 22 | 72.47 |
CC(=CN1CC(=C)NC1=S)C1CC1 | C=C1CN(C=C(C)C2CC2)C(=S)N1 | false | CC1CC(C)C(CC(C)C2CC2)C1 | C=C1CN(C=CC2CC2)C(=S)N1 | 194.303 | 58.0607 | 2.004 | 1 | 1 | 27 | 15.27 |
CN1CC11S(=O)(=O)CCCS1(=O)=O | CN1CC12S(=O)(=O)CCCS2(=O)=O | false | CC1CC12C(C)(C)CCCC2(C)C | O=S1(=O)CCCS(=O)(=O)C12CN2 | 225.291 | 47.5516 | -1.1811 | 5 | 0 | 24 | 71.29 |
CN1N=NC2=C1C(=CN2)S(C)(=O)=O | Cn1nnc2[nH]cc(S(C)(=O)=O)c21 | false | CC1CCC2CCC(C(C)(C)C)C12 | c1cc2[nH]nnc2[nH]1 | 200.223 | 45.9695 | -0.3001 | 5 | 1 | 21 | 80.64 |
COCC(C=NO)=CC1=NSN=C1 | COCC(C=NO)=Cc1cnsn1 | false | CCCC(CCC)CC1CCCC1 | c1cnsn1 | 199.235 | 50.0405 | 1.0279 | 6 | 1 | 22 | 67.6 |
CCNCCN1CC2(CC2)NC1=S | CCNCCN1CC2(CC2)NC1=S | true | CCCCCC1CC2(CC2)CC1C | S=C1NCC2(CC2)N1 | 199.323 | 57.8154 | 0.3186 | 2 | 2 | 30 | 27.3 |
CN1NC(CN(C=N)C1=S)C1CC1 | CN1NC(C2CC2)CN(C=N)C1=S | false | CCC1CC(C2CC2)CC(C)C1C | S=C1NCC(C2CC2)NN1 | 198.295 | 55.4984 | 0.40897 | 3 | 2 | 27 | 42.36 |
NC1=CS(=O)(=O)C(C#C)C(=O)C1=O | C#CC1C(=O)C(=O)C(N)=CS1(=O)=O | false | CCC1C(C)C(C)C(C)CC1(C)C | O=C1C=CS(=O)(=O)CC1=O | 199.187 | 43.8252 | -1.6451 | 5 | 1 | 18 | 94.3 |
C=C1CC2CN2C(=S)N1C=CC#C | C#CC=CN1C(=C)CC2CN2C1=S | false | CCCCC1C(C)CC2CC2C1C | C=C1CC2CN2C(=S)N1 | 190.271 | 56.661 | 1.3218 | 1 | 0 | 23 | 6.25 |
CC(O)CCCC=C(C)S(N)(=O)=O | CC(=CCCCC(C)O)S(N)(=O)=O | false | CC(C)CCCCC(C)C(C)(C)C | 207.295 | 52.396 | 0.7298 | 3 | 2 | 30 | 80.39 |
|
CC12CCOC1C1=CC(SN21)=NN | CC12CCOC1c1cc(=NN)sn12 | false | CCC1CC2C3CCCC3(C)C2C1 | N=c1cc2n(s1)C1CCOC21 | 197.263 | 49.0174 | 0.5142 | 5 | 1 | 24 | 52.54 |
ON=CCNC1(CCS1(=O)=O)C=C | C=CC1(NCC=NO)CCS1(=O)=O | false | CCCCCC1(CC)CCC1(C)C | O=S1(=O)CCC1 | 204.251 | 49.613 | -0.2632 | 5 | 2 | 25 | 78.76 |
NC(=S)N1CC2(O)CCC(C2)C1=O | NC(=S)N1CC2(O)CCC(C2)C1=O | true | CC(C)C1CC2(C)CCC(C2)C1C | O=C1NCC2CCC1C2 | 200.263 | 50.7892 | -0.3966 | 3 | 2 | 25 | 66.56 |
C=COC1C2C(C#N)N2NS1(=O)=O | C=COC1C2C(C#N)N2NS1(=O)=O | true | CCCC1C2C(CC)C2CC1(C)C | O=S1(=O)CC2CN2N1 | 201.207 | 42.1535 | -1.10302 | 5 | 1 | 20 | 82.2 |
CC=C1C(=O)CC(C)NNS1(=O)=O | CC=C1C(=O)CC(C)NNS1(=O)=O | true | CCC1C(C)CC(C)CCC1(C)C | C=C1C(=O)CCNNS1(=O)=O | 204.251 | 48.0342 | -0.3245 | 4 | 2 | 25 | 75.27 |
CC1CNCS(=O)(=O)N1C(C)=NN | CC(=NN)N1C(C)CNCS1(=O)=O | false | CCC(C)C1C(C)CCCC1(C)C | O=S1(=O)CNCCN1 | 206.271 | 50.3869 | -1.1405 | 5 | 2 | 27 | 87.79 |
CCC(=O)CC1C(C)NNS1(=O)=O | CCC(=O)CC1C(C)NNS1(=O)=O | true | CCC(C)CC1C(C)CCC1(C)C | O=S1(=O)CCNN1 | 206.267 | 48.3562 | -0.4497 | 4 | 2 | 27 | 75.27 |
CC1C(O)CCC(NC(N)=S)=C1C | CC1=C(NC(N)=S)CCC(O)C1C | false | CC(C)CC1CCC(C)C(C)C1C | C1=CCCCC1 | 200.307 | 57.0259 | 0.8844 | 2 | 3 | 29 | 58.28 |
CCC(=NO)N1C=C(N)C(Cl)=C1N | CCC(=NO)n1cc(N)c(Cl)c1N | false | CCC(CC)C1CC(C)C(C)C1C | c1cc[nH]c1 | 202.645 | 53.1773 | 1.3517 | 5 | 3 | 24 | 89.56 |
OC1=CSC(N(C=N)N2CC2)=C1O | N=CN(c1scc(O)c1O)N1CC1 | false | CCC(C1CC1)C1CCC(C)C1C | c1csc(NN2CC2)c1 | 199.235 | 50.4843 | 0.80337 | 5 | 3 | 22 | 70.56 |
C=CNS(=O)(=O)CC1CNCC=C1 | C=CNS(=O)(=O)CC1C=CCNC1 | false | CCCC(C)(C)CC1CCCCC1 | C1=CCNCC1 | 202.279 | 52.6192 | -0.1751 | 3 | 2 | 27 | 58.2 |
CC12CNCC(OC=CO1)S2(=O)=O | CC12CNCC(OC=CO1)S2(=O)=O | true | CC12CCCCC(CCC1)C2(C)C | O=S1(=O)C2CNCC1OC=CO2 | 205.235 | 45.2925 | -0.4353 | 5 | 1 | 24 | 64.63 |
OC1=C(SN=C1)C1=CCONC1=N | N=C1NOCC=C1c1sncc1O | false | CC1CCCCC1C1CCCC1C | N=C1NOCC=C1c1ccns1 | 197.219 | 48.5702 | 0.74417 | 5 | 3 | 20 | 78.23 |
OC12COC1CC=C2C1=NSN=N1 | OC12COC1CC=C2c1nnsn1 | false | CC12CCC1CCC2C1CCCC1 | C1=C(c2nnsn2)C2COC2C1 | 197.219 | 44.9878 | -0.1499 | 6 | 1 | 20 | 68.13 |
CC1(NC2CC2CC=C1)S(O)(=O)=O | CC1(S(=O)(=O)O)C=CCC2CC2N1 | false | CC(C)(C)C1(C)CCCC2CC2C1 | C1=CCC2CC2NC1 | 203.263 | 48.7413 | 0.5284 | 3 | 2 | 26 | 66.4 |
O=C(OC1=NC2=C(N1)SC=C2)C#N | N#CC(=O)Oc1nc2ccsc2[nH]1 | false | CCC(C)CC1CC2CCCC2C1 | c1nc2ccsc2[nH]1 | 193.187 | 45.2187 | 1.05338 | 5 | 1 | 16 | 78.77 |
OC1C(CCNC2=C1SN=C2)C=O | O=CC1CCNc2cnsc2C1O | false | CCC1CCCC2CCCC2C1C | c1nsc2c1NCCCC2 | 198.247 | 49.7345 | 0.8072 | 5 | 2 | 23 | 62.22 |
O=S1(=O)CNCCN1C1CC=CC1 | O=S1(=O)CNCCN1C1CC=CC1 | true | CC1(C)CCCCC1C1CCCC1 | O=S1(=O)CNCCN1C1CC=CC1 | 202.279 | 50.6575 | -0.1025 | 3 | 1 | 27 | 49.41 |
CC(=C)CC1(N)C=CC2=NSN=C12 | C=C(C)CC1(N)C=Cc2nsnc21 | false | CC(C)CC1(C)CCC2CCCC21 | C1=Cc2nsnc2C1 | 193.275 | 54.2394 | 1.6851 | 4 | 1 | 24 | 51.8 |
NCC1=C(Cl)C(=N)C2=CNC=C2N1 | N=c1c(Cl)c(CN)[nH]c2c[nH]cc12 | false | CCC1CC2CCCC2C(C)C1C | N=c1cc[nH]c2c[nH]cc12 | 196.641 | 51.4055 | 1.08757 | 2 | 4 | 22 | 81.45 |
CC=NNCCOC1=CSC(O)=C1 | CC=NNCCOc1csc(O)c1 | false | CCCCCCCC1CCC(C)C1 | c1ccsc1 | 200.263 | 53.6475 | 1.4278 | 5 | 2 | 25 | 53.85 |
CC1CCC1(N)C1CONS1(=O)=O | CC1CCC1(N)C1CONS1(=O)=O | true | CC1CCC1(C)C1CCCC1(C)C | O=S1(=O)NOCC1C1CCC1 | 206.267 | 47.1119 | -0.653 | 4 | 2 | 27 | 81.42 |
S=C1NCC23CCON=C2CON13 | S=C1NCC23CCON=C2CON13 | true | CC1CCC23CCCCC2CCC13 | S=C1NCC23CCON=C2CON13 | 199.235 | 49.1267 | -0.3632 | 4 | 1 | 22 | 46.09 |
CC12CNS(=O)(=O)C11NC1CCN2 | CC12CNS(=O)(=O)C13NC3CCN2 | false | CC1(C)CCC2(C)CCCC3CC312 | O=S1(=O)NCC2NCCC3NC231 | 203.267 | 47.6019 | -1.6605 | 4 | 3 | 26 | 80.14 |
CC1C(CC1=O)NC1=CC(=O)NS1 | CC1C(=O)CC1Nc1cc(=O)[nH]s1 | false | CC1CCC(CC2CC(C)C2C)C1 | O=C1CC(Nc2cc(=O)[nH]s2)C1 | 198.247 | 51.1384 | 0.8258 | 4 | 2 | 23 | 61.96 |
CC1OCCS(=O)(=O)C1OC(C)=O | CC(=O)OC1C(C)OCCS1(=O)=O | false | CC(C)CC1C(C)CCCC1(C)C | O=S1(=O)CCOCC1 | 208.235 | 44.7548 | -0.2909 | 5 | 0 | 25 | 69.67 |
CC(C)ONC(=S)N1CCC(=O)O1 | CC(C)ONC(=S)N1CCC(=O)O1 | true | CC(C)CCC(C)C1CCC(C)C1 | O=C1CCNO1 | 204.251 | 49.3697 | 0.3648 | 4 | 1 | 25 | 50.8 |
CCC1NC(=O)C1(C)NS(N)(=O)=O | CCC1NC(=O)C1(C)NS(N)(=O)=O | true | CCC1CC(C)C1(C)CC(C)(C)C | O=C1CCN1 | 207.255 | 46.8696 | -1.5534 | 3 | 3 | 26 | 101.29 |
CCC(CC)CCNC1=NSC=C1 | CCC(CC)CCNc1ccsn1 | false | CCC(CC)CCCC1CCCC1 | c1cnsc1 | 198.335 | 59.2927 | 3.3813 | 3 | 1 | 31 | 24.92 |
COS(=O)(=O)C(=C)CCCN(C)C | C=C(CCCN(C)C)S(=O)(=O)OC | false | CCC(C)(C)C(C)CCCC(C)C | 207.295 | 52.8568 | 0.8181 | 4 | 0 | 30 | 46.61 |
|
CC=C1CC(C)(C)N(N=C)S1(=O)=O | C=NN1C(C)(C)CC(=CC)S1(=O)=O | false | CCC1CC(C)(C)C(CC)C1(C)C | C=C1CCNS1(=O)=O | 202.279 | 52.7608 | 1.3199 | 3 | 0 | 27 | 49.74 |
C=CC12C(CCC1=C)C1=NSC=C21 | C=CC12C(=C)CCC1c1nscc12 | false | CCC12C(C)CCC1C1CCCC12 | C=C1CCC2c3nscc3C12 | 189.283 | 55.104 | 3.0141 | 2 | 0 | 24 | 12.89 |
CN1CCC2C3ON=CC3N2C1=S | CN1CCC2C3ON=CC3N2C1=S | true | CC1CCC2C3CCCC3C2C1C | S=C1NCCC2C3ON=CC3N12 | 197.263 | 52.625 | 0.0442 | 3 | 0 | 24 | 28.07 |
O=S1(=O)CCC2(CC12)OCC1CC1 | O=S1(=O)CCC2(OCC3CC3)CC21 | false | CC1(C)CCC2(CCC3CC3)CC12 | O=S1(=O)CCC2(OCC3CC3)CC21 | 202.275 | 48.2158 | 0.7426 | 3 | 0 | 27 | 43.37 |
CC1C=CN(C=N1)C1=NSC=C1C | Cc1csnc1N1C=CC(C)N=C1 | false | CC1CCC(C2CCCC2C)CC1 | C1=CN(c2ccsn2)C=NC1 | 193.275 | 56.424 | 2.20202 | 4 | 0 | 24 | 28.49 |
OC1=C2C(C3CC3)C(=N)NC2=CS1 | N=C1Nc2csc(O)c2C1C1CC1 | false | CC1CC2CCC(C)C2C1C1CC1 | N=C1Nc2cscc2C1C1CC1 | 194.259 | 52.7982 | 2.35007 | 3 | 3 | 23 | 56.11 |
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