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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1CCC2=COS(=O)(=O)CN=C12 | CN1CCC2=COS(=O)(=O)CN=C21 | false | CC1CCC2CCC(C)(C)CCC12 | O=S1(=O)CN=C2NCCC2=CO1 | 202.235 | 47.6368 | -0.0782 | 5 | 0 | 23 | 58.97 |
C=NNC1=C(NC2=CSC=C12)C=O | C=NNc1c(C=O)[nH]c2cscc12 | false | CCCC1C(CC)CC2CCCC21 | c1cc2cscc2[nH]1 | 193.231 | 54.7349 | 2.0694 | 4 | 2 | 20 | 57.25 |
CC(NCS(O)(=O)=O)C1=CC=CO1 | CC(NCS(=O)(=O)O)c1ccco1 | false | CC(CCC(C)(C)C)C1CCCC1 | c1ccoc1 | 205.235 | 46.6743 | 0.7755 | 4 | 2 | 24 | 79.54 |
COC(=C)C(C)(O)C1=NC(N)=NS1 | C=C(OC)C(C)(O)c1nc(N)ns1 | false | CCC(C)C(C)(C)C1CCC(C)C1 | c1ncsn1 | 201.251 | 50.0412 | 0.4879 | 6 | 2 | 24 | 81.26 |
CC(=C)OCON=C1OC(C)=NS1 | C=C(C)OCON=c1oc(C)ns1 | false | CC(C)CCCCC1CCC(C)C1 | N=c1ocns1 | 202.235 | 46.531 | 1.38452 | 6 | 0 | 23 | 56.85 |
CC(CO)NS(=O)(=O)C(C)=C(N)N | CC(=C(N)N)S(=O)(=O)NC(C)CO | false | CCC(C)CC(C)(C)C(C)C(C)C | 209.271 | 49.6781 | -1.607 | 5 | 4 | 28 | 118.44 |
|
CC1=C2C(O)CC(=C)C2=C(CN)S1 | C=C1CC(O)c2c(C)sc(CN)c21 | false | CCC1CC(C)C2C(C)CC(C)C12 | C=C1CCc2cscc21 | 195.287 | 55.5582 | 1.96552 | 3 | 2 | 26 | 46.25 |
CC12CCC(C1N)C2(N)S(O)(=O)=O | CC12CCC(C1N)C2(N)S(=O)(=O)O | false | CC1C2CCC1(C)C2(C)C(C)(C)C | C1CC2CC1C2 | 206.267 | 47.2734 | -0.7136 | 4 | 3 | 27 | 106.41 |
CCC(C=NNC(=S)NO)C(C)N | CCC(C=NNC(=S)NO)C(C)N | true | CCC(C)CCCC(CC)C(C)C | 204.299 | 56.5783 | 0.1989 | 4 | 4 | 29 | 82.67 |
|
CONC1=NSC(CC(C)C)=C1Cl | CONc1nsc(CC(C)C)c1Cl | false | CCCC1CCC(CC(C)C)C1C | c1cnsc1 | 220.725 | 56.2977 | 2.9683 | 4 | 1 | 26 | 34.15 |
NC1=C(SC(C=C)=C1)N1CC(O)C1 | C=Cc1cc(N)c(N2CC(O)C2)s1 | false | CCC1CC(C)C(C2CC(C)C2)C1 | c1csc(N2CCC2)c1 | 196.275 | 57.0422 | 1.1542 | 4 | 2 | 25 | 49.49 |
CC1N=CN2C3CC(C3)N2S1(=O)=O | CC1N=CN2C3CC(C3)N2S1(=O)=O | true | CC1CCC2C3CC(C3)C2C1(C)C | O=S1(=O)CN=CN2C3CC(C3)N21 | 201.251 | 47.3618 | -0.2323 | 4 | 0 | 24 | 52.98 |
CNC1C(N(C)C=N)C2=CSN=C12 | CNC1c2nscc2C1N(C)C=N | false | CCC(C)C1C(CC)C2CCCC21 | c1snc2c1CC2 | 196.279 | 53.2024 | 0.99717 | 4 | 2 | 25 | 52.01 |
CC1=CC(CNC(=S)N1)=CC1CO1 | CC1=CC(=CC2CO2)CNC(=S)N1 | false | CC1CCC(CC2CC2)CC(C)C1 | S=C1NC=CC(=CC2CO2)CN1 | 196.275 | 55.3164 | 0.6931 | 2 | 2 | 25 | 36.59 |
C1OC=CCC2=C1OC1=C2SC=C1 | C1=COCc2oc3ccsc3c2C1 | false | C1CCC2CC3CCCC3C2CC1 | C1=COCc2oc3ccsc3c2C1 | 192.239 | 51.724 | 3.0807 | 3 | 0 | 21 | 22.37 |
CC(CC#C)N(C)C1=CC(C)=NS1 | C#CCC(C)N(C)c1cc(C)ns1 | false | CCCC(C)C(C)C1CCC(C)C1 | c1cnsc1 | 194.303 | 58.166 | 2.29952 | 3 | 0 | 27 | 16.13 |
NNC(=S)N(N)C1COCC1C=C | C=CC1COCC1N(N)C(=S)NN | false | CCC(C)C(C)C1CCCC1CC | C1CCOC1 | 202.283 | 54.2415 | -0.8887 | 4 | 3 | 27 | 76.54 |
NCC1C=C(CO)C2=C1C(Cl)=CO2 | NCC1C=C(CO)c2occ(Cl)c21 | false | CCC1CC(CC)C2C(C)CCC12 | C1=Cc2occc2C1 | 199.637 | 50.5762 | 1.3646 | 3 | 2 | 23 | 59.39 |
CC1NC2CC3NC(=S)NC1C23C | CC1NC2CC3NC(=S)NC1C32C | false | CC1CC2CC3CC(C)C(C1)C23C | S=C1NC2CNC3CC(N1)C32 | 197.307 | 55.5551 | -0.0284 | 2 | 3 | 28 | 36.09 |
CC1=NSC=C1N1CCC2NC2C1 | Cc1nscc1N1CCC2NC2C1 | false | CC1CCCC1C1CCC2CC2C1 | c1nscc1N1CCC2NC2C1 | 195.291 | 54.3927 | 1.00202 | 4 | 1 | 26 | 38.07 |
COC=C(CS(=O)(=O)C1CN1)C=C | C=CC(=COC)CS(=O)(=O)C1CN1 | false | CCCC(CC)CC(C)(C)C1CC1 | C1CN1 | 203.263 | 50.8665 | 0.0468 | 4 | 1 | 26 | 65.31 |
CCC1=C(Cl)C=C(O)N=C1CC#C | C#CCc1nc(O)cc(Cl)c1CC | false | CCCC1CC(C)CC(C)C1CC | c1ccncc1 | 195.649 | 52.8268 | 2.1787 | 2 | 1 | 23 | 33.12 |
O=S1(=O)C=CCCCC2=CCCC12 | O=S1(=O)C=CCCCC2=CCCC21 | false | CC1(C)CCCCCC2CCCC21 | O=S1(=O)C=CCCCC2=CCCC21 | 198.287 | 53.0158 | 2.1876 | 2 | 0 | 27 | 34.14 |
C=CS(=O)(=O)C1CC(CC2CC2)N1 | C=CS(=O)(=O)C1CC(CC2CC2)N1 | true | CCC(C)(C)C1CC(CC2CC2)C1 | C1CC(CC2CC2)N1 | 201.291 | 51.7865 | 1.0328 | 3 | 1 | 28 | 46.17 |
CC=C1C=CCC2C1C1=NSN=C21 | CC=C1C=CCC2c3nsnc3C12 | false | CCC1CCCC2C3CCCC3C12 | C=C1C=CCC2c3nsnc3C12 | 190.271 | 52.905 | 2.6251 | 3 | 0 | 23 | 25.78 |
CN1CC=C2C3N(CS3(=O)=O)N=C12 | CN1CC=C2C1=NN1CS(=O)(=O)C21 | false | CC1CCC2C1CC1CC(C)(C)C12 | O=S1(=O)CN2N=C3NCC=C3C21 | 199.235 | 47.5618 | -0.8007 | 5 | 0 | 22 | 52.98 |
NN=CC=C(NN=C)C1=CSC=C1 | C=NNC(=CC=NN)c1ccsc1 | false | CCCCC(CCC)C1CCCC1 | c1ccsc1 | 194.263 | 57.6601 | 1.2387 | 5 | 2 | 23 | 62.77 |
CN1C(C=C(C)N1C=O)S(N)(=O)=O | CC1=CC(S(N)(=O)=O)N(C)N1C=O | false | CCC1C(C)CC(C(C)(C)C)C1C | C1=CNNC1 | 205.239 | 46.3182 | -1.1764 | 4 | 1 | 24 | 83.71 |
NC(C=C)C12COC1COS2(=O)=O | C=CC(N)C12COC1COS2(=O)=O | false | CCC(C)C12CCC1CCC2(C)C | O=S1(=O)OCC2OCC21 | 205.235 | 45.5152 | -1.0027 | 5 | 1 | 24 | 78.62 |
CC1=C2SC(C=O)=C(N)N2NC1=O | Cc1c(=O)[nH]n2c(N)c(C=O)sc12 | false | CCC1CC2C(C)C(C)CC2C1C | O=c1cc2sccn2[nH]1 | 197.219 | 50.4316 | 0.39222 | 5 | 2 | 20 | 80.36 |
CN1C(=S)NC2CC1(CC=C)C=C2 | C=CCC12C=CC(C1)NC(=S)N2C | false | CCCC12CCC(CC(C)C1C)C2 | S=C1NC2C=CC(C2)N1 | 194.303 | 58.5867 | 1.4497 | 1 | 1 | 27 | 15.27 |
CNC(=S)NOC1=CC=CC(Cl)=C1 | CNC(=S)NOc1cccc(Cl)c1 | false | CCC(C)CCC1CCCC(C)C1 | c1ccccc1 | 216.693 | 56.8734 | 1.7277 | 2 | 2 | 22 | 33.29 |
OC12C=CNC(=S)NNC1C2C=O | O=CC1C2NNC(=S)NC=CC12O | false | CCC1C2CCC(C)CCCC12C | S=C1NC=CC2CC2NN1 | 199.235 | 49.4369 | -1.5892 | 4 | 4 | 22 | 73.39 |
NC1C(O)C2NC(=S)NC=COC12 | NC1C(O)C2NC(=S)NC=COC12 | true | CC1CCCCC2C(C)C(C)C2C1 | S=C1NC=COC2CCC2N1 | 201.251 | 50.6526 | -1.6091 | 4 | 4 | 24 | 79.54 |
CC12CN1S(=O)(=O)C(C)(O)C2C=C | C=CC1C2(C)CN2S(=O)(=O)C1(C)O | false | CCC1C2(C)CC2C(C)(C)C1(C)C | O=S1(=O)CCC2CN21 | 203.263 | 48.3416 | -0.0852 | 3 | 1 | 26 | 57.38 |
CC1CS(=O)(=O)C(CC#N)OCO1 | CC1CS(=O)(=O)C(CC#N)OCO1 | true | CCCC1CCCC(C)CC1(C)C | O=S1(=O)CCOCOC1 | 205.235 | 44.3038 | 0.03378 | 5 | 0 | 24 | 76.39 |
ClC1=CN2C3C(C=C)C3C(=C)C2=C1 | C=CC1C2C(=C)c3cc(Cl)cn3C12 | false | CCC1C2C(C)C3CC(C)CC3C12 | C=C1c2cccn2C2CC12 | 191.661 | 54.69 | 3.1414 | 1 | 0 | 23 | 4.93 |
CC(CS(=O)(=O)C=O)=CCC1CO1 | CC(=CCC1CO1)CS(=O)(=O)C=O | false | CCC(C)(C)CC(C)CCC1CC1 | C1CO1 | 204.247 | 48.6513 | 0.3266 | 4 | 0 | 25 | 63.74 |
CNC1=C(SC(OC)=N1)C(C)C#N | CNc1nc(OC)sc1C(C)C#N | false | CCC1CC(CC)C(C(C)CC)C1 | c1cscn1 | 197.263 | 52.2407 | 1.82048 | 5 | 1 | 24 | 57.94 |
CC12CC(CC1CNC(=S)N2)=NO | CC12CC(=NO)CC1CNC(=S)N2 | false | CCC1CC2CCC(C)CC2(C)C1 | N=C1CC2CNC(=S)NC2C1 | 199.279 | 54.0869 | 0.463 | 3 | 3 | 26 | 56.65 |
CC1CC(C)(C1)S(=O)(=O)OC=NN | CC1CC(C)(S(=O)(=O)OC=NN)C1 | false | CCCCC(C)(C)C1(C)CC(C)C1 | C1CCC1 | 206.267 | 49.4872 | 0.4234 | 5 | 1 | 27 | 81.75 |
OC1C2OC(=CC12)C1=C(O)C=NS1 | Oc1cnsc1C1=CC2C(O)C2O1 | false | CC1CCCC1C1CC2C(C)C2C1 | C1=C(c2ccns2)OC2CC12 | 197.215 | 46.1256 | 0.5791 | 5 | 2 | 20 | 62.58 |
NN1C2C3C(=C)CNC23CNC1=S | C=C1CNC23CNC(=S)N(N)C2C13 | false | CC1CCC23CCC(C)C2C3C1C | C=C1CNC23CNC(=S)NC2C13 | 196.279 | 53.7788 | -1.0532 | 3 | 3 | 25 | 53.32 |
NC1=C2SC3=C(SNC3=O)C2=CO1 | Nc1occ2c1sc1c(=O)[nH]sc12 | false | CC1CCC2C1CC1C(C)CCC12 | O=c1[nH]sc2c1sc1cocc12 | 212.255 | 54.5071 | 1.9795 | 5 | 2 | 17 | 72.02 |
ON=CCC1=C(Cl)C(=O)C=CN1O | O=c1ccn(O)c(CC=NO)c1Cl | false | CCCCC1C(C)CCC(C)C1C | O=c1cc[nH]cc1 | 202.597 | 46.879 | 0.7415 | 5 | 2 | 20 | 74.82 |
CNC1C2CCC2C=C(C)S1(=O)=O | CNC1C2CCC2C=C(C)S1(=O)=O | true | CCC1C2CCC2CC(C)C1(C)C | O=S1(=O)C=CC2CCC2C1 | 201.291 | 51.7385 | 0.8903 | 3 | 1 | 28 | 46.17 |
CC1=C2NC(C)=NC=NOC1=NS2 | CC1=NC=NOc2nsc(c2C)N1 | false | CC1CCCCC2CCC(C1)C2C | C1=NC=NOc2cc(sn2)N1 | 196.235 | 52.7027 | 1.61752 | 6 | 1 | 21 | 58.87 |
CC=CC1C(C)N1N=CS(O)(=O)=O | CC=CC1C(C)N1N=CS(=O)(=O)O | false | CCCC1C(C)C1CCC(C)(C)C | C1CN1 | 204.251 | 49.9436 | 0.4663 | 4 | 1 | 25 | 69.74 |
CCC(CC=O)C1=C(SN=C1)C#N | CCC(CC=O)c1cnsc1C#N | false | CCCC(CC)C1CCCC1CC | c1cnsc1 | 194.259 | 50.542 | 2.09738 | 4 | 0 | 23 | 53.75 |
CC#CCC(=O)N1N=CONC1=S | CC#CCC(=O)N1N=CONC1=S | true | CCCCC(C)C1CCCCC1C | S=C1NN=CON1 | 197.219 | 50.2237 | -0.0086 | 4 | 1 | 20 | 53.93 |
CCC1=NC(=CS1)C(=C)C1NC1C | C=C(c1csc(CC)n1)C1NC1C | false | CCC1CCC(C(C)C2CC2C)C1 | C=C(c1cscn1)C1CN1 | 194.303 | 56.9117 | 2.079 | 3 | 1 | 27 | 34.83 |
CN1C2C(CCS1(=O)=O)NC2(C)C | CN1C2C(CCS1(=O)=O)NC2(C)C | true | CC1C2C(CCC1(C)C)CC2(C)C | O=S1(=O)CCC2NCC2N1 | 204.295 | 50.9575 | -0.2293 | 3 | 1 | 29 | 49.41 |
CCC(CN)=C1CCN(C)C(=S)N1 | CCC(CN)=C1CCN(C)C(=S)N1 | true | CCC(CC)C1CCC(C)C(C)C1 | C=C1CCNC(=S)N1 | 199.323 | 59.3521 | 0.8192 | 2 | 2 | 30 | 41.29 |
CN1CC=CC11C2CCC1S2(=O)=O | CN1CC=CC12C1CCC2S1(=O)=O | false | CC1CCCC12C1CCC2C1(C)C | O=S1(=O)C2CCC1C21C=CCN1 | 199.275 | 50.2308 | 0.1862 | 3 | 0 | 26 | 37.38 |
CNC1C=CCS(=O)(=O)CN=C1N | CNC1C=CCS(=O)(=O)CN=C1N | true | CCC1CCCC(C)(C)CCC1C | O=S1(=O)CC=CCC=NC1 | 203.267 | 52.2639 | -1.1263 | 5 | 2 | 26 | 84.55 |
CC1(C)NN2C(C=C1)C(N)S2(=O)=O | CC1(C)C=CC2C(N)S(=O)(=O)N2N1 | false | CC1C2CCC(C)(C)CC2C1(C)C | O=S1(=O)CC2C=CCNN21 | 203.267 | 48.8769 | -0.8618 | 4 | 2 | 26 | 75.43 |
CC1CC1OCCN(C=N)C(N)=S | CC1CC1OCCN(C=N)C(N)=S | true | CCC(CCCC1CC1C)C(C)C | C1CC1 | 201.295 | 55.7961 | 0.56407 | 3 | 2 | 28 | 62.34 |
CCN1C(=O)SC2=C1C(N)C1OC21 | CCn1c2c(sc1=O)C1OC1C2N | false | CCC1C(C)CC2C3CC3C(C)C12 | O=c1[nH]c2c(s1)C1OC1C2 | 198.247 | 48.7954 | 0.383 | 5 | 1 | 23 | 60.55 |
NC1=CC(Cl)=CC2=C1N(C=N)N=C2 | N=Cn1ncc2cc(Cl)cc(N)c21 | false | CCC1CCC2CC(C)CC(C)C12 | c1ccc2[nH]ncc2c1 | 194.625 | 53.3371 | 1.72707 | 4 | 2 | 20 | 67.69 |
CN1CC1C1(C)C2CN1CS2(=O)=O | CN1CC1C1(C)C2CN1CS2(=O)=O | true | CC1CC1C1(C)C2CC1C(C)(C)C2 | O=S1(=O)CN2CC1C2C1CN1 | 202.279 | 49.1038 | -0.8708 | 4 | 0 | 27 | 40.39 |
CN1CC(CC=O)(C=O)S(=O)(=O)N1 | CN1CC(C=O)(CC=O)S(=O)(=O)N1 | false | CCCC1(CC)CC(C)CC1(C)C | O=S1(=O)CCNN1 | 206.223 | 44.1615 | -1.7071 | 5 | 1 | 23 | 83.55 |
CC1C=CCN1N=C1SNC(=N)S1 | CC1C=CCN1N=c1s[nH]c(=N)s1 | false | CC1CCC(CC2CCCC2C)C1 | N=c1[nH]sc(=NN2CC=CC2)s1 | 214.319 | 53.2724 | 0.69317 | 5 | 2 | 23 | 55.24 |
CC(N)(CO)CC1NC1S(O)(=O)=O | CC(N)(CO)CC1NC1S(=O)(=O)O | false | CCC(C)(C)CC1CC1C(C)(C)C | C1CN1 | 210.255 | 46.5555 | -1.7281 | 5 | 4 | 27 | 122.56 |
CC1=CCC(C)(CC1=O)NC(N)=S | CC1=CCC(C)(NC(N)=S)CC1=O | false | CC(C)CC1(C)CCC(C)C(C)C1 | O=C1C=CCCC1 | 198.291 | 56.3241 | 0.8875 | 2 | 2 | 27 | 55.12 |
O=CNN1C(C#N)C2CN2S1(=O)=O | N#CC1C2CN2S(=O)(=O)N1NC=O | false | CCCC1C(CC)C2CC2C1(C)C | O=S1(=O)NCC2CN21 | 202.195 | 39.8535 | -2.21582 | 4 | 1 | 19 | 93.28 |
CC1=C(C)C2(CNC(=S)NC2)NC1 | CC1=C(C)C2(CNC(=S)NC2)NC1 | true | CC1CCC2(CC1)CCC(C)C2C | S=C1NCC2(C=CCN2)CN1 | 197.307 | 57.7111 | 0.1425 | 2 | 3 | 28 | 36.09 |
OC1CC2CNCC3=C(SC=N3)C12 | OC1CC2CNCc3ncsc3C12 | false | CC1CC2CCCC3CCCC3C12 | c1nc2c(s1)C1CCC1CNC2 | 196.275 | 50.6755 | 0.7107 | 4 | 2 | 25 | 45.15 |
COC12CCC1N=C(NC(N)=S)O2 | COC12CCC1N=C(NC(N)=S)O2 | true | CCC12CCC1CC(CC(C)C)C2 | C1=NC2CCC2O1 | 201.251 | 51.2031 | -0.2891 | 4 | 2 | 24 | 68.87 |
N=C1NC(NC2CC(C2)C#C)=CS1 | C#CC1CC(Nc2csc(=N)[nH]2)C1 | false | CCC1CC(CC2CCC(C)C2)C1 | N=c1[nH]c(NC2CCC2)cs1 | 193.275 | 53.4921 | 1.37937 | 3 | 3 | 24 | 51.67 |
ON=CNC1=CS(=O)(=O)CNCC1 | O=S1(=O)C=C(NC=NO)CCNC1 | false | CCCCC1CCCCC(C)(C)C1 | O=S1(=O)C=CCCNC1 | 205.239 | 47.9037 | -0.7995 | 5 | 3 | 24 | 90.79 |
NC1=C2N(CC22CCCO2)C=C1Cl | Nc1c(Cl)cn2c1C1(CCCO1)C2 | false | CC1CC2CC3(CCCC3)C2C1C | c1cc2n(c1)CC21CCCO1 | 198.653 | 50.7184 | 1.743 | 3 | 1 | 24 | 40.18 |
NCCC=CC(=C)C1=NSC(O)=C1 | C=C(C=CCCN)c1cc(O)sn1 | false | CCCCCC(C)C1CCC(C)C1 | c1cnsc1 | 196.275 | 55.6242 | 1.7669 | 4 | 2 | 25 | 59.14 |
OC1=C(N=C(S1)C1=CCCO1)C#N | N#Cc1nc(C2=CCCO2)sc1O | false | CCC1CC(C2CCCC2)CC1C | C1=C(c2nccs2)OCC1 | 194.215 | 47.0398 | 1.48158 | 5 | 1 | 19 | 66.14 |
OC12CC(C=C)C=C1C=CS2(=O)=O | C=CC1C=C2C=CS(=O)(=O)C2(O)C1 | false | CCC1CC2CCC(C)(C)C2(C)C1 | O=S1(=O)C=CC2=CCCC21 | 198.243 | 49.3966 | 0.7494 | 3 | 1 | 23 | 54.37 |
ClC1=CC(C=CC=C)=CC(=O)N=C1 | C=CC=Cc1cc(Cl)cnc(=O)c1 | false | CCCCC1CC(C)CCC(C)C1 | O=c1cccccn1 | 193.633 | 54.748 | 2.2944 | 2 | 0 | 21 | 29.96 |
CC(N)=CS(=O)(=O)C1=CC2OC2C1 | CC(N)=CS(=O)(=O)C1=CC2OC2C1 | true | CC(C)CC(C)(C)C1CC2CC2C1 | C1=CC2OC2C1 | 201.247 | 48.2252 | 0.2762 | 4 | 1 | 24 | 72.69 |
NC(=O)CCC1C2CN2CS1(=O)=O | NC(=O)CCC1C2CN2CS1(=O)=O | true | CC(C)CCC1C2CC2CC1(C)C | O=S1(=O)CC2CN2C1 | 204.251 | 46.4972 | -1.3094 | 4 | 1 | 25 | 80.24 |
CC1=CCN(NC(=S)N1)C(=N)CO | CC1=CCN(C(=N)CO)NC(=S)N1 | false | CCC(C)C1CCC(C)CC(C)C1 | S=C1NC=CCNN1 | 200.267 | 54.1449 | -0.44553 | 3 | 4 | 25 | 71.38 |
CC(CN(C)C1=CN=CS1)NC=N | CC(CN(C)c1cncs1)NC=N | false | CCCC(C)CC(C)C1CCCC1 | c1cscn1 | 198.295 | 56.7654 | 1.16447 | 4 | 2 | 27 | 52.01 |
CNC(=S)N1C=NC2C(CC=O)C12 | CNC(=S)N1C=NC2C(CC=O)C21 | false | CCCC1C2CCC(C(C)CC)C12 | C1=NC2CC2N1 | 197.263 | 53.7357 | -0.2094 | 3 | 1 | 24 | 44.7 |
COC(=O)CNC1=CSN=C1C=C | C=Cc1nscc1NCC(=O)OC | false | CCC(C)CCC1CCCC1CC | c1cnsc1 | 198.247 | 52.7107 | 1.371 | 5 | 1 | 23 | 51.22 |
CCC1C(=N)NS(=O)(=O)C1(C)C=C | C=CC1(C)C(CC)C(=N)NS1(=O)=O | false | CCC1C(C)CC(C)(C)C1(C)CC | N=C1CCS(=O)(=O)N1 | 202.279 | 52.1652 | 0.86757 | 3 | 2 | 27 | 70.02 |
CC1C(COC2=C1C=C(O)S2)C=O | CC1c2cc(O)sc2OCC1C=O | false | CCC1CCC2CC(C)CC2C1C | c1cc2c(s1)OCCC2 | 198.243 | 49.4478 | 1.7647 | 4 | 1 | 23 | 46.53 |
CC12CC1C=NNC2S(=O)(=O)C#C | C#CS(=O)(=O)C1NN=CC2CC21C | false | CCC(C)(C)C1CCCC2CC21C | C1=NNCC2CC12 | 198.247 | 49.3825 | -0.0668 | 4 | 1 | 23 | 58.53 |
CC1=C(C2CN2C=N)S(=O)(=O)CC1 | CC1=C(C2CN2C=N)S(=O)(=O)CC1 | true | CCC1CC1C1C(C)CCC1(C)C | O=S1(=O)CCC=C1C1CN1 | 200.263 | 50.3815 | 0.37017 | 3 | 1 | 25 | 61 |
CCC=C(COC)NC(=S)N(C)C | CCC=C(COC)NC(=S)N(C)C | true | CCCC(CCC)CC(C)C(C)C | 202.323 | 59.6707 | 1.3628 | 2 | 1 | 31 | 24.5 |
|
CC12CS(=O)(=O)C(=N)N1NC1CC21 | CC12CS(=O)(=O)C(=N)N1NC1CC12 | false | CC1C2CC3CC3C2(C)CC1(C)C | N=C1N2NC3CC3C2CS1(=O)=O | 201.251 | 46.7882 | -0.68303 | 4 | 2 | 24 | 73.26 |
CC1(C)CCNC1C1=COC(=O)S1 | CC1(C)CCNC1c1coc(=O)s1 | false | CC1CCC(C2CCCC2(C)C)C1 | O=c1occ(C2CCCN2)s1 | 199.275 | 51.9967 | 1.7619 | 4 | 1 | 26 | 42.24 |
OCC12OC(CC1(O)C#C)S2(=O)=O | C#CC1(O)CC2OC1(CO)S2(=O)=O | false | CCC1(C)CC2CC1(CC)C2(C)C | O=S1(=O)C2CCC1O2 | 204.203 | 42.0094 | -1.7859 | 5 | 2 | 21 | 83.83 |
CC(N1CC1C#C)C1=C(N)N=NS1 | C#CC1CN1C(C)c1snnc1N | false | CCC1CC1C(C)C1CCCC1C | c1nnsc1CN1CC1 | 194.263 | 52.0634 | 0.4987 | 5 | 1 | 23 | 54.81 |
CCNC(=S)N(C)CC1OC=NO1 | CCNC(=S)N(C)CC1OC=NO1 | true | CCCC(C)C(C)CC1CCCC1 | C1=NOCO1 | 203.267 | 53.3547 | 0.1288 | 4 | 1 | 26 | 46.09 |
C=CN(C=O)C1=NSC2=C1SC=C2 | C=CN(C=O)c1nsc2ccsc12 | false | CCC(CC)C1CCC2CCCC21 | c1cc2sncc2s1 | 210.283 | 56.237 | 2.4641 | 4 | 0 | 19 | 33.2 |
C=CCCNC1=NC2=C(S1)C=CN2 | C=CCCNc1nc2[nH]ccc2s1 | false | CCCCCC1CC2CCCC2C1 | c1cc2scnc2[nH]1 | 193.275 | 57.2744 | 2.6124 | 3 | 2 | 24 | 40.71 |
CC=CN(O)C(=S)NN(C)CC=C | C=CCN(C)NC(=S)N(O)C=CC | false | CCCC(C)CC(C)C(C)CCC | 201.295 | 57.0002 | 1.1185 | 3 | 2 | 28 | 38.74 |
|
NC1=CS(=O)(=O)S(=O)(=O)C=CC=C1 | NC1=CS(=O)(=O)S(=O)(=O)C=CC=C1 | true | CC1CCCCC(C)(C)C(C)(C)C1 | O=S1(=O)C=CC=CC=CS1(=O)=O | 221.259 | 48.39 | -0.3854 | 5 | 1 | 20 | 94.3 |
CC#CC1=C(CC(O)C=C)SC=N1 | C=CC(O)Cc1scnc1C#CC | false | CCCC1CCCC1CC(C)CC | c1cscn1 | 193.271 | 54.5738 | 1.6039 | 3 | 1 | 24 | 33.12 |
CNC(=S)N1CC2COCC2(N)C1 | CNC(=S)N1CC2COCC2(N)C1 | true | CCC(C)C1CC2CCCC2(C)C1 | C1NCC2COCC12 | 201.295 | 54.4581 | -0.8498 | 3 | 2 | 28 | 50.52 |
CNC1CCC1(C)NC(=S)NC=C | C=CNC(=S)NC1(C)CCC1NC | false | CCCC(C)CC1(C)CCC1CC | C1CCC1 | 199.323 | 59.5531 | 0.7345 | 2 | 3 | 30 | 36.09 |
COC1CNS(=O)(=O)CC2(C)CC12 | COC1CNS(=O)(=O)CC2(C)CC12 | true | CCC1CCC(C)(C)CC2(C)CC12 | O=S1(=O)CC2CC2CCN1 | 205.279 | 48.8005 | -0.0394 | 3 | 1 | 28 | 55.4 |
C=C1CC2CC3=NSN=C3OC1O2 | C=C1CC2Cc3nsnc3OC1O2 | false | CC1CC2CC1CC1CCCC1C2 | C=C1CC2Cc3nsnc3OC1O2 | 196.231 | 46.659 | 1.1442 | 5 | 0 | 21 | 44.24 |
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