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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CNN1C(C)=NN2C(O)=CC(Cl)=C12 | CNn1c(C)nn2c(O)cc(Cl)c12 | false | CCC1C(C)CC2C(C)CC(C)C12 | c1cc2[nH]cnn2c1 | 200.629 | 49.8785 | 0.97652 | 5 | 2 | 22 | 54.49 |
COC1C(=CCCS1(=O)=O)C(O)=O | COC1C(C(=O)O)=CCCS1(=O)=O | false | CCC1C(C(C)C)CCCC1(C)C | O=S1(=O)CC=CCC1 | 206.219 | 44.9196 | -0.2116 | 4 | 1 | 23 | 80.67 |
CNS(=O)(=O)C1=CC(C=C)C(C)O1 | C=CC1C=C(S(=O)(=O)NC)OC1C | false | CCC1CC(C(C)(C)CC)CC1C | C1=COCC1 | 203.263 | 50.2965 | 0.5979 | 3 | 1 | 26 | 55.4 |
CN1OC(CS1(=O)=O)C(O)C(N)=N | CN1OC(C(O)C(=N)N)CS1(=O)=O | false | CC(C)C(C)C1CC(C)C(C)(C)C1 | O=S1(=O)CCON1 | 209.227 | 44.3437 | -2.14133 | 5 | 3 | 24 | 116.71 |
CCC(CO)C1CC2=NSC(C)=C12 | CCC(CO)C1Cc2nsc(C)c21 | false | CCC(CC)C1CC2CCC(C)C21 | c1snc2c1CC2 | 197.303 | 54.1628 | 2.10972 | 3 | 1 | 28 | 33.12 |
NCC(N)C1N2C(=S)NCC12C=C | C=CC12CNC(=S)N1C2C(N)CN | false | CCC(C)C1C2C(C)CCC12CC | S=C1NCC2CN12 | 198.295 | 56.1855 | -1.2305 | 3 | 3 | 27 | 67.08 |
CCN1C=C(Cl)C(CC2CN2C)=N1 | CCn1cc(Cl)c(CC2CN2C)n1 | false | CCC1CC(C)C(CC2CC2C)C1 | c1cc(CC2CN2)n[nH]1 | 199.685 | 53.033 | 1.4129 | 3 | 0 | 27 | 20.83 |
ON=C1C2NC2S(=O)(=O)CN1C=O | O=CN1CS(=O)(=O)C2NC2C1=NO | false | CCC1CC(C)(C)C2CC2C1CC | N=C1NCS(=O)(=O)C2NC12 | 205.195 | 41.623 | -2.0837 | 6 | 2 | 20 | 108.98 |
COC(C=CC)C1=CSC(=C1)C#C | C#Cc1cc(C(C=CC)OC)cs1 | false | CCCC(CC)C1CCC(CC)C1 | c1ccsc1 | 192.283 | 56.818 | 2.993 | 2 | 0 | 25 | 9.23 |
COC1CCCS(=O)(=O)CC1=CC | CC=C1CS(=O)(=O)CCCC1OC | false | CCC1CCCC(C)(C)CC1CC | C=C1CCCCS(=O)(=O)C1 | 204.291 | 52.4418 | 1.1563 | 3 | 0 | 29 | 43.37 |
N=C1N=C2SC=CN2C1=CNC=O | N=C1N=C2SC=CN2C1=CNC=O | true | CCCCC1C(C)CC2CCCC21 | C=C1C(=N)N=C2SC=CN12 | 194.219 | 51.0144 | 0.44067 | 4 | 2 | 19 | 68.55 |
CC=C(C)OC1=CSC2=C1C=NS2 | CC=C(C)Oc1csc2sncc12 | false | CCC(C)CC1CCC2CCCC21 | c1cc2cnsc2s1 | 211.311 | 57.556 | 3.6603 | 4 | 0 | 22 | 22.12 |
C=CS(=O)(=O)CC=NN1CC1C#N | C=CS(=O)(=O)CC=NN1CC1C#N | true | CCC1CC1CCCC(C)(C)CC | C1CN1 | 199.235 | 48.5828 | -0.26172 | 5 | 0 | 22 | 73.3 |
NN=CC(=CC=C)S(=O)(=O)NC=O | C=CC=C(C=NN)S(=O)(=O)NC=O | false | CCCC(CCC)C(C)(C)CCC | 203.223 | 49.0789 | -0.9234 | 5 | 2 | 22 | 101.62 |
|
NCC1(CN(C(N)=S)S1(=O)=O)C=C | C=CC1(CN)CN(C(N)=S)S1(=O)=O | false | CCC1(CC)CC(C(C)C)C1(C)C | O=S1(=O)CCN1 | 221.307 | 54.3936 | -1.2411 | 4 | 2 | 24 | 89.42 |
CCC12CN(C=O)C1S(=O)(=O)CN2 | CCC12CN(C=O)C1S(=O)(=O)CN2 | true | CCC1CC2(CC)CCC(C)(C)C12 | O=S1(=O)CNC2CNC21 | 204.251 | 46.5025 | -1.0912 | 4 | 1 | 25 | 66.48 |
CCCC=C1CCC2=C(C1)SC=N2 | CCCC=C1CCc2ncsc2C1 | false | CCCCC1CCC2CCCC2C1 | C=C1CCc2ncsc2C1 | 193.315 | 57.13 | 3.3583 | 2 | 0 | 28 | 12.89 |
C=C1CCNN=CN1C(=S)NC=O | C=C1CCNN=CN1C(=S)NC=O | true | CCCC(C)C1CCCCCC1C | C=C1CCNN=CN1 | 198.251 | 53.8884 | -0.2304 | 4 | 2 | 23 | 56.73 |
CCOC1=C(CN)SC2=C1NC=N2 | CCOc1c(CN)sc2nc[nH]c12 | false | CCCC1C(CC)CC2CCCC21 | c1nc2sccc2[nH]1 | 197.263 | 53.0311 | 1.4818 | 4 | 2 | 24 | 63.93 |
CC1=C(SC(=N)N1)C1OC=CC1=C | C=C1C=COC1c1sc(=N)[nH]c1C | false | CC1CC(C)C(C2CCCC2C)C1 | C=C1C=COC1c1c[nH]c(=N)s1 | 194.259 | 51.3674 | 2.00529 | 3 | 2 | 23 | 48.87 |
OC12COCC1S(=O)(=O)C=CNC2 | O=S1(=O)C=CNCC2(O)COCC21 | false | CC1(C)CCCCC2(C)CCCC12 | O=S1(=O)C=CNCC2COCC21 | 205.235 | 45.6193 | -1.3945 | 5 | 2 | 24 | 75.63 |
CC1C(C)C2=C(CNC=O)SN=C12 | CC1c2nsc(CNC=O)c2C1C | false | CCCCC1CCC2C(C)C(C)C12 | c1snc2c1CC2 | 196.275 | 51.8477 | 1.6097 | 3 | 1 | 25 | 41.99 |
ON=CC1=CS(=O)(=O)C=CC(=C)O1 | C=C1C=CS(=O)(=O)C=C(C=NO)O1 | false | CCCC1CC(C)CCC(C)(C)C1 | C=C1C=CS(=O)(=O)C=CO1 | 201.203 | 46.6463 | 0.7602 | 5 | 1 | 20 | 75.96 |
CN(N)C(=O)C1=CSC(CC#C)=N1 | C#CCc1nc(C(=O)N(C)N)cs1 | false | CCCC1CCC(C(C)C(C)C)C1 | c1cscn1 | 195.247 | 50.9319 | 0.2645 | 4 | 1 | 22 | 59.22 |
CON=C1SN2OCCCC2=C1Cl | CON=c1sn2c(c1Cl)CCCO2 | false | CCCC1CC2CCCCC2C1C | N=c1cc2n(s1)OCCC2 | 220.681 | 49.659 | 1.0399 | 5 | 0 | 22 | 35.75 |
CNC1=CSC(O)=C1C(C=C)C#C | C#CC(C=C)c1c(NC)csc1O | false | CCC(CC)C1C(C)CCC1CC | c1ccsc1 | 193.271 | 57.3015 | 2.3982 | 3 | 2 | 24 | 32.26 |
CN1CC2NS(=O)(=O)C(CC12)=CN | CN1CC2NS(=O)(=O)C(=CN)CC21 | false | CCC1CC2C(C)CC2CC1(C)C | C=C1CC2NCC2NS1(=O)=O | 203.267 | 49.1489 | -1.2078 | 4 | 2 | 26 | 75.43 |
OC1CNCC2OC(=C)C1S2(=O)=O | C=C1OC2CNCC(O)C1S2(=O)=O | false | CC1CCCC2CC(C)C1C2(C)C | C=C1OC2CNCCC1S2(=O)=O | 205.235 | 45.5973 | -1.3961 | 5 | 2 | 24 | 75.63 |
OC1=C2C(OC3=C2CC=CC3)=CS1 | Oc1scc2oc3c(c12)CC=CC3 | false | CC1CCC2CC3CCCCC3C12 | C1=CCc2c(oc3cscc23)C1 | 192.239 | 52.3038 | 2.8547 | 3 | 1 | 21 | 33.37 |
C1C2NC1C1CC2OC2=NSC=C12 | c1snc2c1C1CC(O2)C2CC1N2 | false | C1CC2CC3CC(C4CC3C4)C2C1 | c1snc2c1C1CC(O2)C2CC1N2 | 194.259 | 49.2167 | 1.1219 | 4 | 1 | 23 | 34.15 |
COC(=C)C1=C(Cl)C=CC(Cl)=C1N | C=C(OC)c1c(Cl)ccc(Cl)c1N | false | CCC(C)C1C(C)CCC(C)C1C | c1ccccc1 | 218.083 | 56.9174 | 3.1927 | 2 | 1 | 22 | 35.25 |
CC(N1C=NSC1=O)C1(O)CC1O | CC(n1cnsc1=O)C1(O)CC1O | false | CC1CCCC1C(C)C1(C)CC1C | O=c1sncn1CC1CC1 | 202.235 | 46.6586 | -0.6385 | 6 | 2 | 23 | 75.35 |
OC1=CSC(=N)N1C(=O)C1(O)CC1 | N=c1scc(O)n1C(=O)C1(O)CC1 | false | CC1CCC(C)C1C(C)C1(C)CC1 | N=c1sccn1C(=O)C1CC1 | 200.219 | 44.6388 | -0.10023 | 6 | 3 | 21 | 86.31 |
CC(=N)NS(=O)(=O)N1C=CC2CC12 | CC(=N)NS(=O)(=O)N1C=CC2CC21 | false | CC(C)CC(C)(C)C1CCC2CC21 | C1=CC2CC2N1 | 201.251 | 48.3302 | 0.03577 | 3 | 2 | 24 | 73.26 |
NC1=CSC(C2CC(=O)CN2)=C1Cl | Nc1csc(C2CC(=O)CN2)c1Cl | false | CC1CCC(C2CCC(C)C2C)C1 | O=C1CNC(c2cccs2)C1 | 216.693 | 54.1091 | 1.5872 | 4 | 2 | 22 | 55.12 |
CC(C)(OCC1=CC(Cl)=CO1)C#N | CC(C)(C#N)OCc1cc(Cl)co1 | false | CCC(C)(C)CCC1CCC(C)C1 | c1ccoc1 | 199.637 | 48.199 | 2.75178 | 3 | 0 | 23 | 46.16 |
N=C1N2NCCCC2C2=C1N=CS2 | N=C1c2ncsc2C2CCCNN12 | false | CC1C2CCCCC2C2CCCC12 | N=C1c2ncsc2C2CCCNN12 | 194.263 | 50.7594 | 1.12357 | 4 | 2 | 23 | 52.01 |
COC(C)S(=O)(=O)C1(COC1)C=O | COC(C)S(=O)(=O)C1(C=O)COC1 | false | CCC(C)C(C)(C)C1(CC)CCC1 | C1COC1 | 208.235 | 45.0048 | -0.6385 | 5 | 0 | 25 | 69.67 |
CC1=NN(C=CC=O)C2=C1SN=N2 | Cc1nn(C=CC=O)c2nnsc12 | false | CCCCC1CC(C)C2CCCC12 | c1n[nH]c2nnsc12 | 194.219 | 49.331 | 0.86582 | 6 | 0 | 19 | 60.67 |
NC1COCCNN2C(=O)SC=C12 | NC1COCCNn2c1csc2=O | false | CC1CCC2C(C)CCCCCC12 | O=c1scc2n1NCCOCC2 | 201.251 | 50.5541 | -0.5167 | 6 | 2 | 24 | 69.28 |
CC1(C2CN2)C2ONC(=S)N(O)C12 | CC1(C2CN2)C2ONC(=S)N(O)C21 | false | CC1CCC2C(C1C)C2(C)C1CC1 | S=C1NOC2C(N1)C2C1CN1 | 201.251 | 47.9179 | -0.7738 | 4 | 3 | 24 | 66.67 |
CC(C)CON1SC(C)=C(O)C1=O | Cc1sn(OCC(C)C)c(=O)c1O | false | CC(C)CCC1CC(C)C(C)C1C | O=c1ccs[nH]1 | 203.263 | 51.2658 | 1.00842 | 5 | 1 | 26 | 51.46 |
CC1CS(=O)(=O)C2(O)CC=NOC12 | CC1CS(=O)(=O)C2(O)CC=NOC12 | true | CC1CC(C)(C)C2(C)CCCCC12 | O=S1(=O)CCC2ON=CCC21 | 205.235 | 45.8826 | -0.4858 | 5 | 1 | 24 | 75.96 |
NN1SC(=O)N=C1C(=C)C1CC1O | C=C(c1nc(=O)sn1N)C1CC1O | false | CC1CC(C)C(C(C)C2CC2C)C1 | C=C(c1nc(=O)s[nH]1)C1CC1 | 199.235 | 49.6722 | -0.5874 | 6 | 2 | 22 | 81.14 |
NC1C=CCC(NS1(=O)=O)=NC=N | N=CN=C1CC=CC(N)S(=O)(=O)N1 | false | CCCC1CCCC(C)C(C)(C)C1 | N=C1CC=CCS(=O)(=O)N1 | 202.239 | 50.0066 | -0.84393 | 4 | 3 | 23 | 108.4 |
OC12CC3NS(=O)(=O)CN(CC13)C2 | O=S1(=O)CN2CC3C(CC3(O)C2)N1 | false | CC1(C)CC2CC3C(C1)CC3(C)C2 | O=S1(=O)CN2CC3CC(N1)C3C2 | 204.251 | 45.3403 | -1.6879 | 4 | 2 | 25 | 69.64 |
CN(C(=N)S(C)(=O)=O)C1=CCOC1 | CN(C(=N)S(C)(=O)=O)C1=CCOC1 | true | CC(C1CCCC1)C(C)C(C)(C)C | C1=CCOC1 | 204.251 | 49.2355 | -0.18833 | 4 | 1 | 25 | 70.46 |
CC(CN)C1=C(Cl)C(=O)N(O)C=C1 | CC(CN)c1ccn(O)c(=O)c1Cl | false | CCC(C)C1CCC(C)C(C)C1C | O=c1cccc[nH]1 | 202.641 | 50.3659 | 0.8012 | 4 | 2 | 24 | 68.25 |
CC12CC1S(=O)(=O)CCC(=O)OC2 | CC12COC(=O)CCS(=O)(=O)C1C2 | false | CC1CCC(C)(C)C2CC2(C)CC1 | O=C1CCS(=O)(=O)C2CC2CO1 | 204.247 | 45.8748 | 0.1267 | 4 | 0 | 25 | 60.44 |
O=CC1=NSC(=C1)C1COC=NO1 | O=Cc1cc(C2COC=NO2)sn1 | false | CCC1CCC(C2CCCCC2)C1 | C1=NOC(c2ccns2)CO1 | 198.203 | 45.7715 | 0.9868 | 6 | 0 | 19 | 60.78 |
C1C2CCC3C1OC2C1=C3SC=C1 | c1cc2c(s1)C1CCC3CC1OC23 | false | C1CC2C3CCC4CC3CC4C2C1 | c1cc2c(s1)C1CCC3CC1OC23 | 192.283 | 52.015 | 3.0853 | 2 | 0 | 25 | 9.23 |
CCC=CC1=C(N)SC(=NC)N1C | CCC=Cc1c(N)sc(=NC)n1C | false | CCCCC1C(C)CC(CC)C1C | N=c1[nH]ccs1 | 197.307 | 58.5144 | 1.6225 | 4 | 1 | 28 | 43.31 |
C=CC12NC3=CSN=C3C1C2C#N | C=CC12Nc3csnc3C1C2C#N | false | CCC1C2C3CCCC3CC12CC | c1snc2c1NC1CC21 | 189.243 | 50.5087 | 1.73038 | 4 | 1 | 20 | 48.71 |
CCC(=O)C=C(C)C1=C(Cl)C=NO1 | CCC(=O)C=C(C)c1oncc1Cl | false | CCC(C)CC(C)C1CCCC1C | c1cnoc1 | 199.637 | 50.462 | 2.7104 | 3 | 0 | 23 | 43.1 |
NCC(OC1=NSN=C1)C(N)C#C | C#CC(N)C(CN)Oc1cnsn1 | false | CCC(C)C(CC)CC1CCCC1 | c1cnsn1 | 198.251 | 50.1878 | -0.7953 | 6 | 2 | 23 | 87.05 |
CCC1=CN2C=C(Cl)C(C=O)=C2O1 | CCc1cn2cc(Cl)c(C=O)c2o1 | false | CCC1CC2CC(C)C(CC)C2C1 | c1cc2occn2c1 | 197.621 | 49.4385 | 2.5606 | 3 | 0 | 21 | 34.62 |
ClC1=C2SN=C1CN1CC1CC#C2 | Clc1c2nsc1C#CCC1CN1C2 | false | CC1C2CCCC3CC3CC1CC2 | C1#Cc2cc(ns2)CN2CC2C1 | 210.689 | 52.817 | 1.7359 | 3 | 0 | 20 | 15.9 |
CC1(NC(N)=O)C=CC2=C1SC=C2 | CC1(NC(N)=O)C=Cc2ccsc21 | false | CC(C)CC1(C)CCC2CCCC21 | C1=Cc2ccsc2C1 | 194.259 | 53.4241 | 1.6584 | 2 | 2 | 23 | 55.12 |
C=C1N2C=NSC2=NC1(C#C)C#C | C#CC1(C#C)N=C2SN=CN2C1=C | false | CCC1(CC)CC2CCCC2C1C | C=C1CN=C2SN=CN12 | 187.227 | 54.894 | 0.867 | 4 | 0 | 18 | 27.96 |
CN1N=C2CC3=CSC=C3CC2=N1 | Cn1nc2c(n1)Cc1cscc1C2 | false | CC1CC2CC3CCCC3CC2C1 | c1scc2c1Cc1n[nH]nc1C2 | 191.259 | 50.934 | 1.3716 | 4 | 0 | 22 | 30.71 |
NS(=O)(=O)C1COC(C#C)C(=C)O1 | C#CC1OCC(S(N)(=O)=O)OC1=C | false | CCC1CCC(C(C)(C)C)CC1C | C=C1COCCO1 | 203.219 | 45.6932 | -0.8367 | 4 | 1 | 22 | 78.62 |
COC1CC1C(C)C1=CC(Cl)=CS1 | COC1CC1C(C)c1cc(Cl)cs1 | false | CCC1CC1C(C)C1CCC(C)C1 | c1csc(CC2CC2)c1 | 216.733 | 56.648 | 3.5399 | 2 | 0 | 26 | 9.23 |
CN1C2C(NC1=S)C21ON=CC1O | CN1C(=S)NC2C1C21ON=CC1O | false | CC1CC2C(C1C)C21CCCC1C | S=C1NC2C(N1)C21CC=NO1 | 199.235 | 49.3875 | -1.3272 | 4 | 2 | 22 | 57.09 |
CN1C2CN(C)C(=S)N(N)C(=C)C12 | C=C1C2C(CN(C)C(=S)N1N)N2C | false | CC1CC2C(C)C2C(C)C(C)C1C | C=C1NC(=S)NCC2NC12 | 198.295 | 55.7334 | -0.4113 | 3 | 1 | 27 | 35.51 |
NC(=O)C(CO)C1C2NC(=S)NC12 | NC(=O)C(CO)C1C2NC(=S)NC21 | false | CCC(C(C)C)C1C2CC(C)CC21 | S=C1NC2CC2N1 | 201.251 | 49.7056 | -2.0751 | 3 | 4 | 24 | 87.38 |
CC=C(CNC(=S)N1CC1)NC=N | CC=C(CNC(=S)N1CC1)NC=N | true | CCCC(CC)CCC(C)C1CC1 | C1CN1 | 198.295 | 57.8501 | 0.27697 | 2 | 3 | 27 | 50.92 |
OC1C2CC2C2C1CC1=C2N=NS1 | OC1C2CC2C2c3nnsc3CC12 | false | CC1C2CC2C2C3CCCC3CC12 | C1c2snnc2C2C1CC1CC12 | 194.259 | 47.4478 | 0.8046 | 4 | 1 | 23 | 46.01 |
C(OC1=CSN=N1)C=C1OCC=C1 | C1=CC(=CCOc2csnn2)OC1 | false | C1CCC(CCCC2CCCC2)C1 | C1=CC(=CCOc2csnn2)OC1 | 196.231 | 48.579 | 1.3872 | 5 | 0 | 21 | 44.24 |
CS(=O)(=O)C1(CC1)N(C=NO)N=C | C=NN(C=NO)C1(S(C)(=O)=O)CC1 | false | CCCC(CC)C1(C(C)(C)C)CC1 | C1CC1 | 205.239 | 48.4753 | -0.1438 | 5 | 1 | 24 | 82.33 |
ClC1=CN2C(CC2=C1C1CN1)C=O | O=CC1Cc2c(C3CN3)c(Cl)cn21 | false | CCC1CC2C1CC(C)C2C1CC1 | c1cn2c(c1C1CN1)CC2 | 196.637 | 48.9907 | 1.0819 | 3 | 1 | 22 | 43.94 |
COC(CC1=C(C)SC(=O)N1)=CC | CC=C(Cc1[nH]c(=O)sc1C)OC | false | CCC(CC)CC1CC(C)CC1C | O=c1[nH]ccs1 | 199.275 | 54.1467 | 1.83752 | 3 | 1 | 26 | 42.09 |
CC1C(C)C1N1SC(=O)C(=O)N1O | CC1C(C)C1n1sc(=O)c(=O)n1O | false | CC1CC(C2C(C)C2C)C(C)C1C | O=c1[nH]n(C2CC2)sc1=O | 202.235 | 47.3885 | 0.1357 | 6 | 1 | 23 | 64.23 |
CCC1(C)C2CC2C2=C1NSC2=O | CCC1(C)c2[nH]sc(=O)c2C2CC21 | false | CCC1(C)C2CC2C2C(C)CCC21 | O=c1s[nH]c2c1C1CC1C2 | 195.287 | 53.4307 | 2.2212 | 2 | 1 | 26 | 32.86 |
N=C1NC=NC11C=CC2=CSN=C12 | N=C1NC=NC12C=Cc1csnc12 | false | CC1CCCC12CCC1CCCC12 | N=C1NC=NC12C=Cc1csnc12 | 190.231 | 52.1804 | 0.97397 | 4 | 2 | 19 | 61.13 |
CN=CN=C(C)N1C=C(N)SC1=O | CN=CN=C(C)n1cc(N)sc1=O | false | CCCCC(C)C1CC(C)CC1C | O=c1[nH]ccs1 | 198.251 | 55.9144 | 0.4166 | 5 | 1 | 23 | 72.74 |
COCC1=NC(N=CNO)=C(C)S1 | COCc1nc(N=CNO)c(C)s1 | false | CCCCC1CC(CCC)CC1C | c1cscn1 | 201.251 | 50.6382 | 1.23652 | 5 | 2 | 24 | 66.74 |
O=S1(=O)C2=COCCCOC1=CC2 | O=S1(=O)C2=COCCCOC1=CC2 | true | CC1(C)C2CCCCCCC1CC2 | O=S1(=O)C2=COCCCOC1=CC2 | 202.231 | 46.2238 | 0.9246 | 4 | 0 | 23 | 52.6 |
ON1CCOC(C#C)S(=O)(=O)N=C1 | C#CC1OCCN(O)C=NS1(=O)=O | false | CCC1CCCC(C)CCC1(C)C | O=S1(=O)COCCNC=N1 | 204.207 | 44.4773 | -0.9748 | 5 | 1 | 21 | 79.2 |
N=C1NNCCCS(=O)(=O)C2CN12 | N=C1NNCCCS(=O)(=O)C2CN12 | true | CC1CCCCCC(C)(C)C2CC12 | N=C1NNCCCS(=O)(=O)C2CN12 | 204.255 | 47.7629 | -1.52443 | 4 | 3 | 25 | 85.06 |
NC(CO)(C1CC1O)C1=NSC=C1 | NC(CO)(c1ccsn1)C1CC1O | false | CCC(C)(C1CCCC1)C1CC1C | c1cc(CC2CC2)ns1 | 200.263 | 49.179 | -0.3298 | 5 | 3 | 25 | 79.37 |
CCNN1CC=NN(C(C)=O)C1=S | CCNN1CC=NN(C(C)=O)C1=S | true | CCCC1CCCC(C(C)C)C1C | S=C1NCC=NN1 | 200.267 | 53.9927 | -0.0543 | 4 | 1 | 25 | 47.94 |
OCC12COCCC1NC(=S)NN2 | OCC12COCCC1NC(=S)NN2 | true | CCC12CCCCC1CC(C)CC2 | S=C1NNC2COCCC2N1 | 203.267 | 51.0459 | -1.5113 | 4 | 4 | 26 | 65.55 |
ClC1=CSN=C1N1CC1C=NN=C | C=NN=CC1CN1c1nscc1Cl | false | CCCCC1CC1C1CCCC1C | c1cc(N2CC2)ns1 | 214.681 | 56.299 | 1.6715 | 5 | 0 | 20 | 40.62 |
CC1N2CS(=O)(=O)C3COC(=C)C123 | C=C1OCC2C13C(C)N3CS2(=O)=O | false | CC1CCC2C(C)(C)CC3C(C)C132 | C=C1OCC2C13CN3CS2(=O)=O | 201.247 | 46.6988 | -0.2723 | 4 | 0 | 24 | 46.38 |
CC1C2C1C(O)S(=O)(=O)C=CC2O | CC1C2C(O)C=CS(=O)(=O)C(O)C12 | false | CC1CCC(C)(C)C(C)C2C(C)C12 | O=S1(=O)C=CCC2CC2C1 | 204.247 | 46.2174 | -0.5101 | 4 | 2 | 25 | 74.6 |
O=S1(=O)NCC2=CC3(CCN3)C=C12 | O=S1(=O)NCC2=CC3(C=C21)CCN3 | false | CC1(C)CCC2CC3(CCC3)CC21 | O=S1(=O)NCC2=CC3(C=C21)CCN3 | 198.247 | 48.4392 | -0.5246 | 3 | 2 | 23 | 58.2 |
OC1CC=COCC2=C(Cl)C1=CS2 | OC1CC=COCc2scc1c2Cl | false | CC1CCCCCC2CCC1C2C | C1=COCc2cc(cs2)CC1 | 216.689 | 52.8348 | 2.8689 | 3 | 1 | 22 | 29.46 |
NCC1C2CN1C1=C(CN2)C=NS1 | NCC1C2CN1c1sncc1CN2 | false | CCC1C2CCC3CCCC3C1C2 | c1nsc2c1CNC1CN2C1 | 196.279 | 52.9301 | -0.2378 | 5 | 2 | 25 | 54.18 |
CS(=O)(=O)C(C#C)C1=NOCOC1 | C#CC(C1=NOCOC1)S(C)(=O)=O | false | CCC(C1CCCCC1)C(C)(C)C | C1=NOCOC1 | 203.219 | 46.8038 | -0.6069 | 5 | 0 | 22 | 64.96 |
CCN=C1N(O)SC2=C1NC=C2N | CCN=c1c2[nH]cc(N)c2sn1O | false | CCCC1C(C)CC2C(C)CCC12 | N=c1[nH]sc2cc[nH]c12 | 198.251 | 51.8666 | 0.771 | 5 | 3 | 23 | 79.33 |
CC(N)(C1COC1)C1=NSC(=O)O1 | CC(N)(c1nsc(=O)o1)C1COC1 | false | CC1CCC(C(C)(C)C2CCC2)C1 | O=c1oc(CC2COC2)ns1 | 202.235 | 46.4984 | -0.0834 | 6 | 1 | 23 | 78.35 |
CC(N)C1=NSC(N2CC2C)=C1N | CC(N)c1nsc(N2CC2C)c1N | false | CC(C)C1CCC(C2CC2C)C1C | c1cc(N2CC2)sn1 | 198.295 | 55.9368 | 0.9535 | 5 | 2 | 27 | 67.94 |
CC1C2=CNC(=N)N2C(=C)S1(=O)=O | C=C1n2c(c[nH]c2=N)C(C)S1(=O)=O | false | CC1CCC2C1C(C)C(C)(C)C2C | C=C1n2c(c[nH]c2=N)CS1(=O)=O | 199.235 | 47.3022 | 0.21327 | 4 | 2 | 22 | 78.71 |
CNNC(=S)N1CC1(C)C=CC=C | C=CC=CC1(C)CN1C(=S)NNC | false | CCCCC1(C)CC1C(C)CCC | C1CN1 | 197.307 | 59.2414 | 0.8118 | 2 | 2 | 28 | 27.07 |
CCS(=O)(=O)N1C(C)C1(C)CCN | CCS(=O)(=O)N1C(C)C1(C)CCN | true | CCCC1(C)C(C)C1C(C)(C)CC | C1CN1 | 206.311 | 52.8382 | 0.1477 | 3 | 1 | 31 | 63.17 |
CC(=C)C(=CN)C(=NO)S(O)(=O)=O | C=C(C)C(=CN)C(=NO)S(=O)(=O)O | false | CCC(C(C)C)C(CC)C(C)(C)C | 206.223 | 47.8545 | 0.0806 | 5 | 3 | 23 | 112.98 |
|
CC1=NSC(NC(=N)C#C)=C1C=O | C#CC(=N)Nc1snc(C)c1C=O | false | CCC(C)CC1CCC(C)C1CC | c1cnsc1 | 193.231 | 52.4209 | 1.28639 | 4 | 2 | 20 | 65.84 |
CCN(C=NC=NNC)S(C)(=O)=O | CCN(C=NC=NNC)S(C)(=O)=O | true | CCCCCCC(CC)C(C)(C)C | 206.271 | 53.2675 | -0.5411 | 4 | 1 | 27 | 74.13 |
|
NC1=CC2=C(O)C(Cl)=CN2C(N)=N1 | Nc1cc2c(O)c(Cl)cn2c(N)n1 | false | CC1CC(C)C2CC(C)C(C)C2C1 | c1cc2ccncn2c1 | 198.613 | 50.6916 | 0.8577 | 5 | 3 | 20 | 89.57 |
ON1SN=CC1=NC1C2OC=CC12 | On1sncc1=NC1C2C=COC21 | false | CC1CCCC1CC1C2CCCC21 | C1=CC2C(N=c3cns[nH]3)C2O1 | 197.219 | 44.1425 | -0.0065 | 6 | 1 | 20 | 59.64 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.