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(=C)C1CCC2=C1C(SN2)=NO | C=C(C)C1CCc2[nH]sc(=NO)c21 | false | CCC1CCC2CCC(C(C)C)C12 | N=c1s[nH]c2c1CCC2 | 196.275 | 51.8952 | 1.972 | 3 | 2 | 25 | 48.38 |
O=CCC1CC2CC3=NSN=C3N12 | O=CCC1CC2Cc3nsnc3N12 | false | CCCC1CC2CC3CCCC3C12 | C1CN2c3nsnc3CC12 | 195.247 | 48.966 | 0.6305 | 5 | 0 | 22 | 46.09 |
CC(C)=CN1C(N)=C(Cl)C(O)=C1O | CC(C)=Cn1c(N)c(Cl)c(O)c1O | false | CC(C)CC1C(C)C(C)C(C)C1C | c1cc[nH]c1 | 202.641 | 52.805 | 2.0156 | 4 | 3 | 24 | 71.41 |
CC1CCNC(=S)NOC2CC1C2 | CC1CCNC(=S)NOC2CC1C2 | true | CC1CCCC(C)C2CC(CC1)C2 | S=C1NCCCC2CC(C2)ON1 | 200.307 | 55.1144 | 1.2005 | 2 | 2 | 29 | 33.29 |
CC(N)C(C)NC(=S)N(C=O)N=C | C=NN(C=O)C(=S)NC(C)C(C)N | false | CCC(CC)C(C)CC(C)C(C)C | 202.283 | 56.2971 | -0.3294 | 4 | 2 | 27 | 70.72 |
|
CCNC(C=NN)C1=COC=C1Cl | CCNC(C=NN)c1cocc1Cl | false | CCCC(CCC)C1CCCC1C | c1ccoc1 | 201.657 | 52.8151 | 1.5281 | 4 | 2 | 25 | 63.55 |
N#CC1=CSC2=C1C(NC2)C1CN1 | N#Cc1csc2c1C(C1CN1)NC2 | false | CCC1CCC2CCC(C3CC3)C12 | c1cc2c(s1)CNC2C1CN1 | 191.259 | 50.4054 | 0.73588 | 4 | 2 | 22 | 57.76 |
CC(O)C1C=CCN=C2SN=CN12 | CC(O)C1C=CCN=C2SN=CN21 | false | CC(C)C1CCCCC2CCCC21 | C1=CCN2C=NSC2=NC1 | 197.263 | 54.8328 | 0.6537 | 5 | 1 | 24 | 48.19 |
CCNC1=CC=C(NC(C)CO)S1 | CCNc1ccc(NC(C)CO)s1 | false | CCCC1CCC(CC(C)CC)C1 | c1ccsc1 | 200.307 | 58.6532 | 1.9726 | 4 | 3 | 29 | 44.29 |
COC1CC(N)C2=C(C1)C(Cl)=CS2 | COC1Cc2c(Cl)csc2C(N)C1 | false | CCC1CC(C)C2CCC(C)C2C1 | c1cc2c(s1)CCCC2 | 217.721 | 55.3754 | 2.3625 | 3 | 1 | 25 | 35.25 |
CC1=NC(=C)C(OS(=O)(=O)N1)C=O | C=C1N=C(C)NS(=O)(=O)OC1C=O | false | CCC1CC(C)(C)CC(C)CC1C | C=C1COS(=O)(=O)NC=N1 | 204.207 | 45.2415 | -0.6494 | 5 | 1 | 21 | 84.83 |
COC1=C(C#C)S(=O)(=O)OC1C#N | C#CC1=C(OC)C(C#N)OS1(=O)=O | false | CCC1CC(C)(C)C(CC)C1CC | O=S1(=O)C=CCO1 | 199.187 | 42.2738 | -0.27022 | 5 | 0 | 18 | 76.39 |
NCC1=CC(=NS1)N1CC1CC#C | C#CCC1CN1c1cc(CN)sn1 | false | CCCC1CC1C1CCC(CC)C1 | c1cc(N2CC2)ns1 | 193.275 | 54.5894 | 0.8137 | 4 | 1 | 24 | 41.92 |
CC1(CC2=C(OC1=C)SC=N2)C=O | C=C1Oc2scnc2CC1(C)C=O | false | CCC1(C)CC2CCCC2CC1C | C=C1CCc2ncsc2O1 | 195.243 | 49.757 | 1.7969 | 4 | 0 | 22 | 39.19 |
CCC1CC2=CCC(=N)N2C(=S)N1 | CCC1CC2=CCC(=N)N2C(=S)N1 | true | CCC1CC(C)C2C(C)CCC2C1 | N=C1CC=C2CCNC(=S)N12 | 195.291 | 56.6954 | 1.61007 | 2 | 2 | 26 | 39.12 |
CC=CC1=CC(C#C)=C(S1)C(C)=C | C#Cc1cc(C=CC)sc1C(=C)C | false | CCCC1CC(CC)C(C(C)C)C1 | c1ccsc1 | 188.295 | 61.67 | 3.7956 | 1 | 0 | 25 | 0 |
CN(C(=N)C1CN1C=O)S(C)(=O)=O | CN(C(=N)C1CN1C=O)S(C)(=O)=O | true | CCC1CC1C(C)C(C)C(C)(C)C | C1CN1 | 205.239 | 46.8915 | -1.30433 | 4 | 1 | 24 | 81.31 |
CCC1CC(=C)OC1ONC(N)=S | C=C1CC(CC)C(ONC(N)=S)O1 | false | CCC1CC(C)CC1CCC(C)C | C=C1CCCO1 | 202.279 | 53.4171 | 1.0375 | 3 | 2 | 27 | 56.51 |
CN1OC2=C(C1=O)C(N)=C(S2)C#N | Cn1oc2sc(C#N)c(N)c2c1=O | false | CCC1CC2CC(C)C(C)C2C1C | O=c1[nH]oc2sccc12 | 195.203 | 48.4594 | 0.64688 | 6 | 1 | 18 | 84.95 |
CN1C=CC2=C(SN=N2)C(=C)C1=O | C=C1C(=O)N(C)C=Cc2nnsc21 | false | CC1CCC2CCCC2C(C)C1C | C=C1C(=O)NC=Cc2nnsc21 | 193.231 | 50.747 | 0.994 | 4 | 0 | 20 | 46.09 |
CCC1=CNSC1=NC1COC1=O | CCc1c[nH]sc1=NC1COC1=O | false | CCC1CCCC1CC1CCC1C | O=C1OCC1N=c1cc[nH]s1 | 198.247 | 48.3577 | 0.4647 | 4 | 1 | 23 | 54.45 |
CCN1SC(C)=C(O)C1=NCCN | CCn1sc(C)c(O)c1=NCCN | false | CCCCC1C(CC)CC(C)C1C | N=c1ccs[nH]1 | 201.295 | 53.8692 | 0.44292 | 5 | 2 | 28 | 63.54 |
OCC(CC1CCN1)CS(O)(=O)=O | O=S(=O)(O)CC(CO)CC1CCN1 | false | CCC(CC1CCC1)CC(C)(C)C | C1CNC1 | 209.267 | 48.0161 | -0.7653 | 4 | 3 | 28 | 86.63 |
O=S1(=O)CC2CC3=NNCC3=CC12 | O=S1(=O)CC2CC3=NNCC3=CC21 | false | CC1(C)CC2CC3CCCC3CC21 | O=S1(=O)CC2CC3=NNCC3=CC21 | 198.247 | 49.2025 | -0.3111 | 4 | 1 | 23 | 58.53 |
CCC(=O)CC1=C(C=O)C(N)=CS1 | CCC(=O)Cc1scc(N)c1C=O | false | CCC(C)CC1CCC(C)C1CC | c1ccsc1 | 197.259 | 53.1209 | 1.6644 | 4 | 1 | 24 | 60.16 |
CC(=CCO)C(=C)CC1=CC=NS1 | C=C(Cc1ccns1)C(C)=CCO | false | CCCC(C)C(C)CC1CCCC1 | c1cnsc1 | 195.287 | 55.8008 | 2.1804 | 3 | 1 | 26 | 33.12 |
CNCCC(C)N1NSC(=O)C1=O | CNCCC(C)n1[nH]sc(=O)c1=O | false | CCCCC(C)C1CCC(C)C1C | O=c1[nH][nH]sc1=O | 203.267 | 52.4544 | -0.2314 | 5 | 2 | 26 | 66.89 |
N=CNC(=O)CC1=C(SC=C1)C#N | N#Cc1sccc1CC(=O)NC=N | false | CCCC(C)CC1CCCC1CC | c1ccsc1 | 193.231 | 49.6644 | 0.88555 | 4 | 2 | 20 | 76.74 |
CC(O)C(=C)C=CS(=O)(=O)CC=O | C=C(C=CS(=O)(=O)CC=O)C(C)O | false | CCCC(C)(C)CCC(C)C(C)C | 204.247 | 49.8116 | 0.0508 | 4 | 1 | 25 | 71.44 |
|
C=CCC1OS(=O)(=O)NCC2NC12 | C=CCC1OS(=O)(=O)NCC2NC21 | false | CCCC1CC(C)(C)CCC2CC21 | O=S1(=O)NCC2NC2CO1 | 204.251 | 47.3212 | -0.8639 | 4 | 2 | 25 | 77.34 |
CNCC(OC1=NC(C)=CS1)C#C | C#CC(CNC)Oc1nc(C)cs1 | false | CCCC(CC)CC1CCC(C)C1 | c1cscn1 | 196.275 | 54.0267 | 1.05152 | 4 | 1 | 25 | 34.15 |
O=CS(=O)(=O)NC=CCCC1CC1 | O=CS(=O)(=O)NC=CCCC1CC1 | true | CCC(C)(C)CCCCCC1CC1 | C1CC1 | 203.263 | 49.904 | 0.7999 | 3 | 1 | 26 | 63.24 |
CC1(COCS(=O)(=O)CC#N)CN1 | CC1(COCS(=O)(=O)CC#N)CN1 | true | CCCC(C)(C)CCCC1(C)CC1 | C1CN1 | 204.251 | 46.6265 | -0.73922 | 5 | 1 | 25 | 89.1 |
O=CC12OS(=O)(=O)NC3C1CCC23 | O=CC12OS(=O)(=O)NC3C1CCC32 | false | CCC12CC(C)(C)CC3C1CCC32 | O=S1(=O)NC2C3CCC2C3O1 | 203.219 | 41.9375 | -0.8029 | 4 | 1 | 22 | 72.47 |
CCC1=C(O)C(=NOC)N(S1)C=C | C=Cn1sc(CC)c(O)c1=NOC | false | CCCC1C(CC)CC(CC)C1C | N=c1ccs[nH]1 | 200.263 | 52.3108 | 1.3802 | 5 | 1 | 25 | 46.75 |
NCC1=C(Cl)C(NC=O)=C(O1)C=C | C=Cc1oc(CN)c(Cl)c1NC=O | false | CCCC1C(CC)CC(CC)C1C | c1ccoc1 | 200.625 | 51.3871 | 1.603 | 3 | 2 | 22 | 68.26 |
CC(=C)C1(CC=O)CN1S(C)(=O)=O | C=C(C)C1(CC=O)CN1S(C)(=O)=O | false | CCCC1(C(C)C)CC1C(C)(C)C | C1CN1 | 203.263 | 49.7758 | 0.1655 | 3 | 0 | 26 | 54.22 |
CCC1=NC(CON1)S(=O)(=O)NO | CCC1=NC(S(=O)(=O)NO)CON1 | false | CCC1CCCC(C(C)(C)CC)C1 | C1=NCCON1 | 209.227 | 44.4437 | -1.0356 | 6 | 3 | 24 | 100.02 |
NC(=N)C#CS(=O)(=O)C=COC=C | C=COC=CS(=O)(=O)C#CC(=N)N | false | CCCCCC(C)(C)CCC(C)C | 200.219 | 49.0319 | -0.07063 | 4 | 2 | 21 | 93.24 |
|
S=C1NCC=NN1C1(CC1)C1CN1 | S=C1NCC=NN1C1(C2CN2)CC1 | false | CC1CCCCC1C1(C2CC2)CC1 | S=C1NCC=NN1C1(C2CN2)CC1 | 196.279 | 54.6874 | -0.3333 | 3 | 2 | 25 | 49.57 |
N=C1NC(C(=O)N2CC2)S(=O)(=O)O1 | N=C1NC(C(=O)N2CC2)S(=O)(=O)O1 | true | CC1CC(C(C)C2CC2)C(C)(C)C1 | N=C1NC(C(=O)N2CC2)S(=O)(=O)O1 | 205.195 | 41.2352 | -1.96093 | 5 | 2 | 20 | 99.33 |
CCC1=NSC(C2CC(N)C2)=C1Cl | CCc1nsc(C2CC(N)C2)c1Cl | false | CCC1CCC(C2CC(C)C2)C1C | c1cc(C2CCC2)sn1 | 216.737 | 56.4524 | 2.5636 | 3 | 1 | 26 | 38.91 |
CC1C(C)(C)N(C)CC=CS1(=O)=O | CC1C(C)(C)N(C)CC=CS1(=O)=O | true | CC1CCCC(C)(C)C(C)C1(C)C | O=S1(=O)C=CCNCC1 | 203.307 | 54.2308 | 1.0274 | 3 | 0 | 30 | 37.38 |
OCC1=NNC2(COC=C2)S1(=O)=O | O=S1(=O)C(CO)=NNC12C=COC2 | false | CCC1CCC2(CCCC2)C1(C)C | O=S1(=O)C=NNC12C=COC2 | 204.207 | 44.3993 | -1.4496 | 6 | 2 | 21 | 87.99 |
CC1C=CC2C(C=CC2=C)S1(=O)=O | C=C1C=CC2C1C=CC(C)S2(=O)=O | false | CC1CCC2C1CCC(C)C2(C)C | C=C1C=CC2C1C=CCS2(=O)=O | 196.271 | 53.0798 | 1.4703 | 2 | 0 | 25 | 34.14 |
OC1C2CC(CCO2)S(=O)(=O)C1=O | O=C1C(O)C2CC(CCO2)S1(=O)=O | false | CC1C2CCCC(C2)C(C)(C)C1C | O=C1CC2CC(CCO2)S1(=O)=O | 206.219 | 42.6956 | -1.1501 | 5 | 1 | 23 | 80.67 |
O=C1SNN=C1C12CN1CC1OC21 | O=c1s[nH]nc1C12CN1CC1OC12 | false | CC1CCCC1C12CC1CC1CC12 | O=c1s[nH]nc1C12CN1CC1OC12 | 197.219 | 44.6467 | -0.8767 | 5 | 1 | 20 | 61.29 |
CC1CC1C1(C)CCN1C(=S)NN | CC1CC1C1(C)CCN1C(=S)NN | true | CCC(C)C1CCC1(C)C1CC1C | C1CC(C2CC2)N1 | 199.323 | 56.9201 | 0.855 | 2 | 2 | 30 | 41.29 |
O=CC12OC1C1NC1C1=NSN=C21 | O=CC12OC1C1NC1c1nsnc12 | false | CCC12CC1C1CC1C1CCCC12 | n1snc2c1C1NC1C1OC21 | 195.203 | 42.1887 | -0.6424 | 6 | 1 | 18 | 77.32 |
CCC(COC)(NS(N)(=O)=O)C#C | C#CC(CC)(COC)NS(N)(=O)=O | false | CCCC(CC)(CC)CC(C)(C)C | 206.267 | 49.9739 | -0.7921 | 3 | 2 | 27 | 81.42 |
|
CC1C(N)CC2=C1SN(C=N)C2=N | CC1c2sn(C=N)c(=N)c2CC1N | false | CCC1CC2C(C)C(C)CC2C1C | N=c1[nH]sc2c1CCC2 | 196.279 | 52.4398 | 0.47114 | 5 | 3 | 25 | 78.65 |
CC1CC=CC(=N)N2SN=CC2=N1 | CC1CC=CC(=N)N2SN=CC2=N1 | true | CC1CCCC(C)C2CCCC2C1 | N=C1C=CCCN=C2C=NSN12 | 194.263 | 56.3027 | 1.66017 | 4 | 1 | 23 | 51.81 |
CC1CNN2C1C=C(C=O)S2(=O)=O | CC1CNN2C1C=C(C=O)S2(=O)=O | true | CCC1CC2C(C)CCC2C1(C)C | O=S1(=O)C=CC2CCNN21 | 202.235 | 45.8605 | -0.7625 | 4 | 1 | 23 | 66.48 |
CCN=C(CC)NC1=COC(=O)S1 | CCN=C(CC)Nc1coc(=O)s1 | false | CCCC(CC)CC1CCC(C)C1 | O=c1occs1 | 200.263 | 54.7447 | 1.9416 | 4 | 1 | 25 | 54.6 |
OC1C2CN3N=CCC3C1S2(=O)=O | O=S1(=O)C2CN3N=CCC3C1C2O | false | CC1C2CC3CCCC3C1C2(C)C | O=S1(=O)C2CC1C1CC=NN1C2 | 202.235 | 46.1056 | -1.4134 | 5 | 1 | 23 | 69.97 |
NS(=O)(=O)C1=CC2=C(O1)C=CC2=C | C=C1C=Cc2oc(S(N)(=O)=O)cc21 | false | CC1CCC2CC(C(C)(C)C)CC12 | C=C1C=Cc2occc21 | 197.215 | 48.1492 | 0.967 | 3 | 1 | 20 | 73.3 |
CC(N)C(C(N)=N)C1=CC(Cl)=CO1 | CC(N)C(C(=N)N)c1cc(Cl)co1 | false | CC1CCC(C(C(C)C)C(C)C)C1 | c1ccoc1 | 201.657 | 52.0225 | 1.29977 | 3 | 3 | 25 | 89.03 |
CNC(=S)NC1=CC=C(C)CCO1 | CNC(=S)NC1=CC=C(C)CCO1 | true | CCC(C)CC1CCCC(C)CC1 | C1=CCCOC=C1 | 198.291 | 57.2024 | 1.2883 | 2 | 2 | 27 | 33.29 |
CC1CNC2C1C21N=CNS1(=O)=O | CC1CNC2C1C21N=CNS1(=O)=O | true | CC1CCC2C1C21CCCC1(C)C | O=S1(=O)NC=NC12C1CCNC12 | 201.251 | 47.7232 | -1.1183 | 4 | 2 | 24 | 70.56 |
C=COC1=COC2=CS(=O)(=O)NC12 | C=COC1=COC2=CS(=O)(=O)NC12 | true | CCCC1CCC2CC(C)(C)CC12 | O=S1(=O)C=C2OC=CC2N1 | 201.203 | 44.3765 | 0.1611 | 4 | 1 | 20 | 64.63 |
CNC(=S)N(C(N)=N)C(C)=C(C)C | CNC(=S)N(C(=N)N)C(C)=C(C)C | false | CCC(C)C(C(C)C)C(C)C(C)C | 200.311 | 59.4588 | 0.99997 | 2 | 3 | 29 | 65.14 |
|
CC(CNC(=O)S(C)(=O)=O)C(C)=O | CC(=O)C(C)CNC(=O)S(C)(=O)=O | false | CC(C)C(C)CCC(C)C(C)(C)C | 207.251 | 48.0875 | -0.0343 | 4 | 1 | 26 | 80.31 |
|
CC1CNC1C1=CSC2=C1N=CO2 | CC1CNC1c1csc2ocnc12 | false | CC1CCC1C1CCC2CCCC21 | c1nc2c(C3CCN3)csc2o1 | 194.259 | 51.7937 | 2.1697 | 4 | 1 | 23 | 38.06 |
OC1(CON=C1)S(=O)(=O)NCC=C | C=CCNS(=O)(=O)C1(O)C=NOC1 | false | CCCCC(C)(C)C1(C)CCCC1 | C1=NOCC1 | 206.223 | 46.5133 | -1.2036 | 5 | 2 | 23 | 87.99 |
CCNCC(=C)C1=CSC(=N)N1N | C=C(CNCC)c1csc(=N)n1N | false | CCCCC(C)C1CCC(C)C1C | N=c1[nH]ccs1 | 198.295 | 55.8918 | 0.36557 | 5 | 3 | 27 | 66.83 |
CC(CCNC1=CN=NS1)=CC#N | CC(=CC#N)CCNc1cnns1 | false | CCCC(C)CCCC1CCCC1 | c1csnn1 | 194.263 | 52.3857 | 1.80998 | 5 | 1 | 23 | 61.6 |
CC1C(N1N=C)S(=O)(=O)C1CN1C | C=NN1C(C)C1S(=O)(=O)C1CN1C | false | CCC1C(C)C1C(C)(C)C1CC1C | O=S(=O)(C1CN1)C1CN1 | 203.267 | 49.9758 | -0.6815 | 5 | 0 | 26 | 52.52 |
CN=CN1CC(CN(N)C1=S)C=C | C=CC1CN(N)C(=S)N(C=NC)C1 | false | CCCC1CC(CC)CC(C)C1C | S=C1NCCCN1 | 198.295 | 58.3004 | 0.2229 | 3 | 1 | 27 | 44.86 |
CCC1CN(N(C=O)C(N)=S)C1=O | CCC1CN(N(C=O)C(N)=S)C1=O | true | CCC1CC(C(CC)C(C)C)C1C | O=C1CCN1 | 201.251 | 50.1824 | -0.5282 | 3 | 1 | 24 | 66.64 |
CCC(N)C1=NCCNS(=O)(=O)N1 | CCC(N)C1=NCCNS(=O)(=O)N1 | true | CCC(C)C1CCCCC(C)(C)C1 | O=S1(=O)NC=NCCN1 | 206.271 | 50.6266 | -1.4402 | 4 | 3 | 27 | 96.58 |
CN(C)C(=S)N(C)NCC(C)(C)O | CN(C)C(=S)N(C)NCC(C)(C)O | true | CC(C)C(C)C(C)CCC(C)(C)C | 205.327 | 58.3485 | 0.0402 | 3 | 2 | 32 | 38.74 |
|
CC(C1C(CO)N1C=N)S(N)(=O)=O | CC(C1C(CO)N1C=N)S(N)(=O)=O | true | CCC1C(CC)C1C(C)C(C)(C)C | C1CN1 | 207.255 | 47.8537 | -1.68443 | 4 | 3 | 26 | 107.25 |
O=CC1C=C(C=O)C2CS(=O)(=O)N12 | O=CC1=CC(C=O)N2C1CS2(=O)=O | false | CCC1CC(CC)C2C1CC2(C)C | O=S1(=O)CC2C=CCN21 | 201.203 | 43.4128 | -1.2932 | 4 | 0 | 20 | 71.52 |
CC#CC(=CNNC(N)=S)C(O)=O | CC#CC(=CNNC(N)=S)C(=O)O | false | CCCC(CCCC(C)C)C(C)C | 199.235 | 52.2256 | -0.684 | 3 | 4 | 22 | 87.38 |
|
COC1CN(C(=S)NN)C(=C)CO1 | C=C1COC(OC)CN1C(=S)NN | false | CCC1CCC(C)C(C(C)CC)C1 | C=C1COCCN1 | 203.267 | 52.5161 | -0.447 | 4 | 2 | 26 | 59.75 |
CNN1SC(C=O)=C(CC#C)C1=O | C#CCc1c(C=O)sn(NC)c1=O | false | CCCC1C(CC)CC(CC)C1C | O=c1ccs[nH]1 | 196.231 | 51.7882 | 0.0713 | 5 | 1 | 21 | 51.1 |
CC1CNC2C(C)=CS(=O)(=O)C2=C1 | CC1=CS(=O)(=O)C2=CC(C)CNC12 | false | CC1CCC2C(C)CC(C)(C)C2C1 | O=S1(=O)C=CC2NCCC=C21 | 199.275 | 51.7145 | 0.8104 | 3 | 1 | 26 | 46.17 |
CS(=O)(=O)N1C2CCCC3NC3C12 | CS(=O)(=O)N1C2CCCC3NC3C21 | false | CC(C)(C)C1C2CCCC3CC3C21 | C1CC2NC2C2NC2C1 | 202.279 | 48.8215 | -0.4769 | 3 | 1 | 27 | 59.09 |
O=S1(=O)CC2C3OCC4CN4C1C23 | O=S1(=O)CC2C3OCC4CN4C1C23 | true | CC1(C)CC2C3CCC4CC4C1C32 | O=S1(=O)CC2C3OCC4CN4C1C23 | 201.247 | 44.7888 | -0.9301 | 4 | 0 | 24 | 46.38 |
COS(=O)(=O)N(C)C=NC(=O)CN | COS(=O)(=O)N(C)C=NC(=O)CN | true | CCC(C)CCC(C)C(C)(C)CC | 209.227 | 46.2452 | -1.677 | 5 | 1 | 24 | 102.06 |
|
NC1C=C2OC3=C(SC(N)=N3)C2=C1 | Nc1nc2oc3c(c2s1)=CC(N)C=3 | false | CC1CC2CC3CC(C)CC3C2C1 | C1=c2oc3ncsc3c2=CC1 | 193.231 | 52.4538 | -0.6266 | 5 | 2 | 20 | 78.07 |
CON=CS(=O)(=O)C1COCC1=C | C=C1COCC1S(=O)(=O)C=NOC | false | CCCCC(C)(C)C1CCCC1C | C=C1CCOC1 | 205.235 | 48.1678 | -0.0541 | 5 | 0 | 24 | 64.96 |
CC(N)C1=CN(C=N)C(=S)N2CC12 | CC(N)C1=CN(C=N)C(=S)N2CC12 | true | CCC1CC(C(C)C)C2CC2C1C | S=C1NC=CC2CN12 | 196.279 | 55.4471 | 0.10927 | 3 | 2 | 25 | 56.12 |
O=C1NC(=S)N2C1C=CC21COC1 | O=C1NC(=S)N2C1C=CC21COC1 | true | CC1CC(C)C2C1CCC21CCC1 | O=C1NC(=S)N2C1C=CC21COC1 | 196.231 | 49.0577 | -0.5895 | 3 | 1 | 21 | 41.57 |
CN1CC#CC=CC2=NNC(S2)=N1 | CN1CC#CC=CC2=NNC(=N1)S2 | false | CC1CCCCCC2CCC(C1)C2 | C1#CCNN=C2NN=C(C=C1)S2 | 192.247 | 55.1427 | 0.4123 | 5 | 1 | 21 | 39.99 |
COCC=C1CC2=CSC(O)=C2O1 | COCC=C1Cc2csc(O)c2O1 | false | CCCCC1CC2CCC(C)C2C1 | C=C1Cc2cscc2O1 | 198.243 | 50.2748 | 1.9189 | 4 | 1 | 23 | 38.69 |
CN1C(=CC2CCC2S1(=O)=O)C#N | CN1C(C#N)=CC2CCC2S1(=O)=O | false | CCC1CC2CCC2C(C)(C)C1C | O=S1(=O)NC=CC2CCC21 | 198.247 | 46.8908 | 0.44768 | 3 | 0 | 23 | 61.17 |
O=CCNC1=CSC2=C1C1CC2N1 | O=CCNc1csc2c1C1CC2N1 | false | CCCCC1CCC2C3CC(C3)C12 | c1cc2c(s1)C1CC2N1 | 194.259 | 52.1074 | 1.448 | 4 | 2 | 23 | 41.13 |
CCC=CCC1=CC(=CS1)C(C)=O | CCC=CCc1cc(C(C)=O)cs1 | false | CCCCCC1CCC(C(C)C)C1 | c1ccsc1 | 194.299 | 57.4585 | 3.4594 | 2 | 0 | 27 | 17.07 |
NC1CC2(O)CC1NNC(=S)NC2 | NC1CC2(O)CNC(=S)NNC1C2 | false | CC1CCC2CC(C)(CC1)CC2C | S=C1NCC2CCC(C2)NN1 | 202.283 | 52.8193 | -1.8105 | 4 | 5 | 27 | 82.34 |
CC(=C)S(=O)(=O)C12CN1N=COC2 | C=C(C)S(=O)(=O)C12COC=NN1C2 | false | CC(C)C(C)(C)C12CCCCC1C2 | C1=NN2CC2CO1 | 202.235 | 47.6148 | -0.0798 | 5 | 0 | 23 | 58.74 |
CC1CC2C=CC1OS(=O)(=O)C2=C | C=C1C2C=CC(OS1(=O)=O)C(C)C2 | false | CC1CC2CCC1CC(C)(C)C2C | C=C1C2C=CC(CC2)OS1(=O)=O | 200.259 | 49.3438 | 1.4409 | 3 | 0 | 25 | 43.37 |
CCC(C)N(CC#C)C1=NC=CS1 | C#CCN(c1nccs1)C(C)CC | false | CCCC(C(C)CC)C1CCCC1 | c1cscn1 | 194.303 | 58.046 | 2.3812 | 3 | 0 | 27 | 16.13 |
OCC12C3C(CCN13)COS2(=O)=O | O=S1(=O)OCC2CCN3C2C31CO | false | CCC12C3CCC(CCC1(C)C)C32 | O=S1(=O)OCC2CCN3C2C31 | 205.235 | 43.2896 | -1.2609 | 5 | 1 | 24 | 66.61 |
CN1CCC23NC2C2=C(SC=C2)C13 | CN1CCC23NC2c2ccsc2C13 | false | CC1CCC23CC2C2CCCC2C13 | c1cc2c(s1)C1NCCC13NC23 | 192.287 | 52.9147 | 1.5214 | 3 | 1 | 25 | 25.18 |
NS(=O)(=O)C1CCC2(O)CC(C2)N1 | NS(=O)(=O)C1CCC2(O)CC(C2)N1 | true | CC12CCC(C(C)(C)C)CC(C1)C2 | C1CNC2CC(C1)C2 | 206.267 | 47.2367 | -1.1221 | 4 | 3 | 27 | 92.42 |
CC1N2CC(N)C2C2=NSC(O)=C12 | CC1c2c(nsc2O)C2C(N)CN12 | false | CC1CCC2C1C(C)C1CC(C)C12 | c1snc2c1CN1CCC21 | 197.263 | 49.6162 | 0.6073 | 5 | 2 | 24 | 62.38 |
NCC1(N)CC(O)(CS(O)(=O)=O)C1 | NCC1(N)CC(O)(CS(=O)(=O)O)C1 | false | CCC1(C)CC(C)(CC(C)(C)C)C1 | C1CCC1 | 210.255 | 46.5722 | -1.9447 | 5 | 4 | 27 | 126.64 |
CC12C=COC1CN(C=C2)C(N)=S | CC12C=COC1CN(C(N)=S)C=C2 | false | CC(C)C1CCC2(C)CCCC2C1 | C1=CC2C=COC2CN1 | 196.275 | 54.7514 | 0.9781 | 2 | 1 | 25 | 38.49 |
CC1=C(N)C(=NC2=C1SC=C2)C#C | C#Cc1nc2ccsc2c(C)c1N | false | CCC1CC2CCCC2C(C)C1C | c1cnc2ccsc2c1 | 188.255 | 56.7044 | 2.16822 | 3 | 1 | 21 | 38.91 |
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