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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN(O)C(=N)C1=CSC=C1 | CN(O)C(=N)c1ccsc1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 156.21 | 40.6972 | 1.39447 | 3 | 2 | 18 | 47.32 |
NC1CCNC(=S)N(O)C1 | NC1CCNC(=S)N(O)C1 | true | CC1CCCC(C)C(C)C1 | S=C1NCCCCN1 | 161.23 | 41.6856 | -0.7169 | 3 | 3 | 21 | 61.52 |
NC1CCC1C1=CSC=N1 | NC1CCC1c1cscn1 | false | CC1CCC1C1CCCC1 | c1nc(C2CCC2)cs1 | 154.238 | 42.0644 | 1.3478 | 3 | 1 | 20 | 38.91 |
CN(C)CC1=CSC=C1N | CN(C)Cc1cscc1N | false | CC(C)CC1CCCC1C | c1ccsc1 | 156.254 | 46.1224 | 1.3919 | 3 | 1 | 22 | 29.26 |
CCC1(N)CC1S(O)(=O)=O | CCC1(N)CC1S(=O)(=O)O | false | CCC1(C)CC1C(C)(C)C | C1CC1 | 165.214 | 37.163 | -0.246 | 3 | 2 | 21 | 80.39 |
CC(=C)OCCS(O)(=O)=O | C=C(C)OCCS(=O)(=O)O | false | CC(C)CCCC(C)(C)C | 166.198 | 37.1816 | 0.4244 | 3 | 1 | 20 | 63.6 | |
CC(=C)S(=O)(=O)OCC=C | C=CCOS(=O)(=O)C(=C)C | false | CCCCC(C)(C)C(C)C | 162.21 | 39.8828 | 1.0524 | 3 | 0 | 20 | 43.37 | |
N=CN1C2CC2ONC1=S | N=CN1C(=S)NOC2CC21 | false | CCC1C(C)CCC2CC21 | S=C1NOC2CC2N1 | 157.198 | 39.6344 | -0.14393 | 3 | 2 | 17 | 48.35 |
CC(=C)CNNS(C)(=O)=O | C=C(C)CNNS(C)(=O)=O | false | CC(C)CCCC(C)(C)C | 164.23 | 40.7962 | -0.3837 | 3 | 2 | 22 | 58.2 | |
CCCS(=O)(=O)CC(C)=C | C=C(C)CS(=O)(=O)CCC | false | CCCC(C)(C)CC(C)C | 162.254 | 43.7588 | 1.3873 | 2 | 0 | 24 | 34.14 | |
NC1=C(Cl)C(OC=C)=CN1 | C=COc1c[nH]c(N)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 158.588 | 41.0401 | 1.7726 | 2 | 2 | 17 | 51.04 |
OCC1CN2SC=CC2=N1 | OCC1CN2SC=CC2=N1 | true | CCC1CC2CCCC2C1 | C1=CC2=NCCN2S1 | 156.21 | 41.7458 | 0.2369 | 4 | 1 | 18 | 35.83 |
NC(=S)NC(CO)=NC=C | C=CN=C(CO)NC(N)=S | false | CCCC(CC)CC(C)C | 159.214 | 44.6389 | -0.6461 | 3 | 3 | 19 | 70.64 | |
ONC(=S)NCC=CC=C | C=CC=CCNC(=S)NO | false | CCCCCCC(C)CC | 158.226 | 44.8599 | 0.5819 | 2 | 3 | 20 | 44.29 | |
CC1=NC(C#N)=C(S1)C#C | C#Cc1sc(C)nc1C#N | false | CCC1CC(C)CC1CC | c1cscn1 | 148.19 | 39.501 | 1.3045 | 3 | 0 | 14 | 36.68 |
CNC(C)C(N)S(O)(=O)=O | CNC(C)C(N)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 168.218 | 38.0457 | -1.2331 | 4 | 3 | 22 | 92.42 | |
NC(=S)N1CCN2CC2C1 | NC(=S)N1CCN2CC2C1 | true | CC(C)C1CCC2CC2C1 | C1CN2CC2CN1 | 157.242 | 43.7194 | -0.7702 | 2 | 1 | 21 | 32.27 |
C1COC2=C(OC1)C=NS2 | c1nsc2c1OCCCO2 | false | C1CCC2CCCC2CC1 | c1nsc2c1OCCCO2 | 157.194 | 37.721 | 1.3044 | 4 | 0 | 17 | 31.35 |
CC1(C)OC1CNC(N)=S | CC1(C)OC1CNC(N)=S | true | CC(C)CCC1CC1(C)C | C1CO1 | 160.242 | 43.7401 | -0.003 | 2 | 2 | 22 | 50.58 |
ON1CC2CCN2S1(=O)=O | O=S1(=O)N(O)CC2CCN21 | false | CC1CC2CCC2C1(C)C | O=S1(=O)NCC2CCN21 | 164.186 | 32.5233 | -0.9897 | 3 | 1 | 18 | 60.85 |
C=CC1C=CC2=C1C=CS2 | C=CC1C=Cc2sccc21 | false | CCC1CCC2CCCC12 | C1=Cc2sccc2C1 | 148.23 | 46.291 | 3.0445 | 1 | 0 | 18 | 0 |
CCC1=NOC2=C1N=NS2 | CCc1noc2snnc12 | false | CCC1CCC2CCCC12 | c1noc2snnc12 | 155.182 | 36.854 | 1.2417 | 5 | 0 | 15 | 51.81 |
OCS(=O)(=O)C1=NNC=C1 | O=S(=O)(CO)c1cc[nH]n1 | false | CCC(C)(C)C1CCCC1 | c1cn[nH]c1 | 162.17 | 32.8593 | -0.8668 | 4 | 2 | 16 | 83.05 |
CC(C#N)=C1NNC(=S)N1 | CC(C#N)=C1NNC(=S)N1 | true | CCC(C)C1CCC(C)C1 | C=C1NNC(=S)N1 | 154.198 | 40.3181 | -0.27622 | 3 | 3 | 16 | 59.88 |
CC1=C(SC(C=C)=C1)C=O | C=Cc1cc(C)c(C=O)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 152.218 | 44.5345 | 2.51202 | 2 | 0 | 18 | 17.07 |
S=C1NNCC(CC#C)N1 | C#CCC1CNNC(=S)N1 | false | CCCC1CCCC(C)C1 | S=C1NCCNN1 | 155.226 | 44.1101 | -0.6394 | 2 | 3 | 19 | 36.09 |
CNC1C=CCNS1(=O)=O | CNC1C=CCNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CC=CCN1 | 162.214 | 38.9102 | -0.9789 | 3 | 2 | 20 | 58.2 |
CN(C(N)=S)C1(C)CNC1 | CN(C(N)=S)C1(C)CNC1 | true | CC(C)C(C)C1(C)CCC1 | C1CNC1 | 159.258 | 45.8231 | -0.4763 | 2 | 2 | 23 | 41.29 |
CC(CC#N)=CNC(N)=S | CC(=CNC(N)=S)CC#N | false | CCCC(C)CCC(C)C | 155.226 | 43.9081 | 0.63708 | 2 | 2 | 19 | 61.84 | |
CCC(OC)S(=O)(=O)CC | CCC(OC)S(=O)(=O)CC | true | CCC(CC)C(C)(C)CC | 166.242 | 40.5488 | 0.8036 | 3 | 0 | 24 | 43.37 | |
CN=C(C)N1C=CSC1=O | CN=C(C)n1ccsc1=O | false | CCC(C)C1CCCC1C | O=c1[nH]ccs1 | 156.21 | 43.01 | 0.8061 | 4 | 0 | 18 | 34.36 |
CC1(CC=C)CNC(=S)N1 | C=CCC1(C)CNC(=S)N1 | false | CCCC1(C)CCC(C)C1 | S=C1NCCN1 | 156.254 | 46.9554 | 0.7989 | 1 | 2 | 22 | 24.06 |
CC1C=CS(=O)(=O)C1C=O | CC1C=CS(=O)(=O)C1C=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)C=CCC1 | 160.194 | 37.0758 | 0.1321 | 3 | 0 | 18 | 51.21 |
CCN(N=C)S(=O)(=O)OC | C=NN(CC)S(=O)(=O)OC | false | CCC(CC)C(C)(C)CC | 166.202 | 37.8578 | -0.1849 | 4 | 0 | 20 | 58.97 | |
OC1=CC2=C(CC2)C=C1Cl | Oc1cc2c(cc1Cl)CC2 | false | CC1CC2CCC2CC1C | c1ccc2c(c1)CC2 | 154.596 | 40.5248 | 2.1442 | 1 | 1 | 17 | 20.23 |
C#CC1=C2CC=CC2=CS1 | C#Cc1scc2c1CC=C2 | false | CCC1CCC2CCCC12 | C1=Cc2cscc2C1 | 146.214 | 44.992 | 2.2987 | 1 | 0 | 16 | 0 |
OCCC1=C(C=CS1)C#N | N#Cc1ccsc1CCO | false | CCCC1CCCC1CC | c1ccsc1 | 153.206 | 39.8238 | 1.15458 | 3 | 1 | 17 | 44.02 |
CC1=CC(=O)C2=C1SC=N2 | CC1=CC(=O)c2ncsc21 | false | CC1CC(C)C2CCCC12 | O=C1C=Cc2scnc21 | 151.19 | 40.0955 | 1.7427 | 3 | 0 | 15 | 29.96 |
CNC1=C(SC(=N)N1)C#C | C#Cc1sc(=N)[nH]c1NC | false | CCC1CC(C)CC1CC | N=c1[nH]ccs1 | 153.21 | 42.0061 | 0.57867 | 3 | 3 | 17 | 51.67 |
CC1CC2=C(N1)SN=C2N | CC1Cc2c(N)nsc2N1 | false | CC1CC2CCC(C)C2C1 | c1nsc2c1CCN2 | 155.226 | 43.3151 | 1.0818 | 4 | 2 | 19 | 50.94 |
CN1CC(O)C1S(N)(=O)=O | CN1CC(O)C1S(N)(=O)=O | true | CC1CC(C)C1C(C)(C)C | C1CNC1 | 166.202 | 35.532 | -2.0927 | 4 | 2 | 20 | 83.63 |
CCNC1=C(C)C(N)=NS1 | CCNc1snc(N)c1C | false | CCCC1CCC(C)C1C | c1cnsc1 | 157.242 | 45.4271 | 1.46552 | 4 | 2 | 21 | 50.94 |
ClC1=C(C=C)N(N=C)N=C1 | C=Cc1c(Cl)cnn1N=C | false | CCC1CCC(C)C1CC | c1cn[nH]c1 | 155.588 | 42.275 | 1.6432 | 3 | 0 | 16 | 30.18 |
CC(C)(C)N1SC=CC1=N | CC(C)(C)n1sccc1=N | false | CC1CCCC1C(C)(C)C | N=c1ccs[nH]1 | 156.254 | 43.1597 | 1.78407 | 3 | 1 | 22 | 28.78 |
CCN(N)C(=S)N1CC1C | CCN(N)C(=S)N1CC1C | true | CCC(C)C(C)C1CC1C | C1CN1 | 159.258 | 45.3334 | 0.171 | 2 | 1 | 23 | 32.27 |
CCCC#CC1=CC=NS1 | CCCC#Cc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 151.234 | 43.9 | 2.2947 | 2 | 0 | 19 | 12.89 |
CN=C1NC(=C)S(=O)(=O)O1 | C=C1NC(=NC)OS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | C=C1NC(=N)OS1(=O)=O | 162.17 | 35.6395 | -0.607 | 4 | 1 | 16 | 67.76 |
CC1NC2=CN=CC(Cl)=C12 | CC1Nc2cncc(Cl)c21 | false | CC1CCCC2CC(C)C12 | c1cc2c(cn1)NC2 | 154.6 | 41.2847 | 2.2215 | 2 | 1 | 17 | 24.92 |
CS(=O)(=O)C1CC(O)C1O | CS(=O)(=O)C1CC(O)C1O | true | CC1CC(C(C)(C)C)C1C | C1CCC1 | 166.198 | 35.2624 | -1.4749 | 4 | 2 | 20 | 74.6 |
COC12CC(C1)NS2(=O)=O | COC12CC(C1)NS2(=O)=O | true | CCC12CC(CC1(C)C)C2 | O=S1(=O)NC2CC1C2 | 163.198 | 34.8175 | -0.5755 | 3 | 1 | 19 | 55.4 |
NC(=S)N1NCC=C1C=C | C=CC1=CCNN1C(N)=S | false | CCC1CCCC1C(C)C | C1=CNNC1 | 155.226 | 44.9071 | 0.1201 | 2 | 2 | 19 | 41.29 |
NC1=C(CCS1(=O)=O)C#N | N#CC1=C(N)S(=O)(=O)CC1 | false | CCC1CCC(C)(C)C1C | O=S1(=O)C=CCC1 | 158.182 | 35.2302 | -0.50122 | 4 | 1 | 16 | 83.95 |
OC1COC(=C)CS1(=O)=O | C=C1CS(=O)(=O)C(O)CO1 | false | CC1CCC(C)C(C)(C)C1 | C=C1CS(=O)(=O)CCO1 | 164.182 | 34.8856 | -0.7365 | 4 | 1 | 18 | 63.6 |
CC(O)C12CN1C(=S)NC2 | CC(O)C12CNC(=S)N1C2 | false | CC1CCC2(C(C)C)CC12 | S=C1NCC2CN12 | 158.226 | 41.7185 | -0.6903 | 2 | 2 | 20 | 35.27 |
CC1CN1CC1=CN=NS1 | CC1CN1Cc1cnns1 | false | CC1CC1CC1CCCC1 | c1nnsc1CN1CC1 | 155.226 | 39.781 | 0.7422 | 4 | 0 | 19 | 28.79 |
CC1C(=N)NC(=S)NC1=O | CC1C(=N)NC(=S)NC1=O | true | CC1CC(C)C(C)C(C)C1 | N=C1CC(=O)NC(=S)N1 | 157.198 | 40.7671 | -0.39593 | 3 | 3 | 17 | 64.98 |
O=C1C=CNC(=S)NC=C1 | O=C1C=CNC(=S)NC=C1 | true | CC1CCCC(C)CCC1 | O=C1C=CNC(=S)NC=C1 | 154.194 | 42.1564 | 0.0606 | 2 | 2 | 16 | 41.13 |
O=S1(=O)CC2CNC1C=C2 | O=S1(=O)CC2C=CC1NC2 | false | CC1(C)CC2CCC1CC2 | O=S1(=O)CC2C=CC1NC2 | 159.21 | 38.2075 | -0.4835 | 3 | 1 | 19 | 46.17 |
ClC1=CN=C2CCCC2=C1 | Clc1cnc2c(c1)CCC2 | false | CC1CCC2CCCC2C1 | c1cnc2c(c1)CCC2 | 153.612 | 41.272 | 2.2237 | 1 | 0 | 18 | 12.89 |
CC1=C(NC(=S)NC1)C=O | CC1=C(C=O)NC(=S)NC1 | false | CCC1CC(C)CCC1C | S=C1NC=CCN1 | 156.21 | 42.5004 | -0.063 | 2 | 2 | 18 | 41.13 |
CC1(N)CC2=NSC(O)=C12 | CC1(N)Cc2nsc(O)c21 | false | CC1CCC2CC(C)(C)C12 | c1snc2c1CC2 | 156.21 | 39.0222 | 0.5787 | 4 | 2 | 18 | 59.14 |
CC1=NN=C2C=C(O)SN12 | Cc1nnc2cc(O)sn12 | false | CC1CC2CCC(C)C2C1 | c1cc2nncn2s1 | 155.182 | 37.2658 | 0.80482 | 5 | 1 | 15 | 50.42 |
C=NN1C=CC2=C1N=CS2 | C=Nn1ccc2scnc21 | false | CCC1CCC2CCCC12 | c1cc2scnc2[nH]1 | 151.194 | 42.557 | 1.5615 | 4 | 0 | 15 | 30.18 |
OCC(=C)C1=C(Cl)C=NO1 | C=C(CO)c1oncc1Cl | false | CCC(C)C1CCCC1C | c1cnoc1 | 159.572 | 37.6328 | 1.3335 | 3 | 1 | 16 | 46.26 |
NC=C1COC=CS1(=O)=O | NC=C1COC=CS1(=O)=O | true | CCC1CCCCC1(C)C | C=C1COC=CS1(=O)=O | 161.182 | 36.2822 | -0.2973 | 4 | 1 | 17 | 69.39 |
CCC1=C(CC)C=C(O)S1 | CCc1cc(O)sc1CC | false | CCC1CC(C)CC1CC | c1ccsc1 | 156.25 | 44.7398 | 2.5785 | 2 | 1 | 22 | 20.23 |
CC1N=CNN(C)S1(=O)=O | CC1N=CNN(C)S1(=O)=O | true | CC1CCCC(C)C1(C)C | O=S1(=O)CN=CNN1 | 163.202 | 37.7725 | -0.8595 | 4 | 1 | 19 | 61.77 |
CNC1=CC(OC=O)=CS1 | CNc1cc(OC=O)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 157.194 | 40.5577 | 1.325 | 4 | 1 | 17 | 38.33 |
CS(=O)(=O)N1CCC1C=C | C=CC1CCN1S(C)(=O)=O | false | CCC1CCC1C(C)(C)C | C1CNC1 | 161.226 | 40.1518 | 0.2063 | 2 | 0 | 21 | 37.38 |
COC(CS(O)(=O)=O)=CC | CC=C(CS(=O)(=O)O)OC | false | CCC(CC)CC(C)(C)C | 166.198 | 37.1816 | 0.4244 | 3 | 1 | 20 | 63.6 | |
CC1=NC2=C(O1)SC=C2Cl | Cc1nc2c(Cl)csc2o1 | false | CC1CC2CCC(C)C2C1 | c1nc2ccsc2o1 | 173.624 | 41.633 | 2.85112 | 3 | 0 | 14 | 26.03 |
NC1CNC2=C(C1)SC=N2 | NC1CNc2ncsc2C1 | false | CC1CCC2CCCC2C1 | c1nc2c(s1)CCCN2 | 155.226 | 42.2831 | 0.4384 | 4 | 2 | 19 | 50.94 |
CC(C#C)N1SN=NC1=O | C#CC(C)n1snnc1=O | false | CCC(C)C1CCCC1C | O=c1nns[nH]1 | 155.182 | 37.713 | -0.106 | 5 | 0 | 15 | 47.78 |
CCS(=O)(=O)C1(O)CC1C | CCS(=O)(=O)C1(O)CC1C | true | CCC(C)(C)C1(C)CC1C | C1CC1 | 164.226 | 38.1916 | 0.1495 | 3 | 1 | 22 | 54.37 |
NN=C1OC2=C(CCC2)S1 | NN=c1oc2c(s1)CCC2 | false | CCC1CC2CCCC2C1 | N=c1oc2c(s1)CCC2 | 156.21 | 38.3604 | 0.6042 | 4 | 1 | 18 | 51.52 |
OCC1=CC(=O)S(=O)(=O)C1 | O=C1C=C(CO)CS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | O=C1C=CCS1(=O)=O | 162.166 | 33.9626 | -1.1399 | 4 | 1 | 16 | 71.44 |
O=S1(=O)NC=C2CON=C12 | O=S1(=O)NC=C2CON=C21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NC=C2CON=C21 | 160.154 | 33.5255 | -0.853 | 4 | 1 | 14 | 67.76 |
CC1(O)C(OS1(=O)=O)C#C | C#CC1OS(=O)(=O)C1(C)O | false | CCC1CC(C)(C)C1(C)C | O=S1(=O)CCO1 | 162.166 | 33.2496 | -0.9433 | 4 | 1 | 16 | 63.6 |
CC1CC2=NSN=C2C=C1 | CC1C=Cc2nsnc2C1 | false | CC1CCC2CCCC2C1 | C1=Cc2nsnc2CC1 | 152.222 | 41.811 | 1.7435 | 3 | 0 | 18 | 25.78 |
CC(=C)C=CC1=NC=NS1 | C=C(C)C=Cc1ncns1 | false | CC(C)CCC1CCCC1 | c1ncsn1 | 152.222 | 43.757 | 2.1274 | 3 | 0 | 18 | 25.78 |
CC(O)C1NC(=S)N2CC12 | CC(O)C1NC(=S)N2CC12 | true | CC(C)C1CC(C)C2CC12 | S=C1NCC2CN12 | 158.226 | 41.6965 | -0.6919 | 2 | 2 | 20 | 35.27 |
CC(CO)C1=NSC=C1N | CC(CO)c1nscc1N | false | CCC(C)C1CCCC1C | c1cnsc1 | 158.226 | 42.0272 | 0.8211 | 4 | 2 | 20 | 59.14 |
NN=COC1=CC(Cl)=CN1 | NN=COc1cc(Cl)c[nH]1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 159.576 | 39.1101 | 0.9489 | 3 | 2 | 16 | 63.4 |
CC1=C(C=NS1)C#CCO | Cc1sncc1C#CCO | false | CCCCC1CCCC1C | c1cnsc1 | 153.206 | 40.8148 | 0.79532 | 3 | 1 | 17 | 33.12 |
CCCC1=C(N)C(N)=NS1 | CCCc1snc(N)c1N | false | CCCC1CCC(C)C1C | c1cnsc1 | 157.242 | 44.9338 | 1.26 | 4 | 2 | 21 | 64.93 |
CC1=C(Cl)C(C#N)=C(O)N1 | Cc1[nH]c(O)c(C#N)c1Cl | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 156.572 | 36.9195 | 1.5538 | 2 | 2 | 15 | 59.81 |
CC=C(C#C)N(O)C(N)=S | C#CC(=CC)N(O)C(N)=S | false | CCC(CC)C(C)C(C)C | 156.21 | 43.0009 | 0.4582 | 2 | 2 | 18 | 49.49 | |
CCN(C)S(=O)(=O)C1CC1 | CCN(C)S(=O)(=O)C1CC1 | true | CCC(C)C(C)(C)C1CC1 | C1CC1 | 163.242 | 40.2458 | 0.4303 | 2 | 0 | 23 | 37.38 |
NCC1=C(OC=C)C=NS1 | C=COc1cnsc1CN | false | CCCC1CCCC1CC | c1cnsc1 | 156.21 | 40.8304 | 1.1241 | 4 | 1 | 18 | 48.14 |
CCN1CC2=C(C1)C=CS2 | CCN1Cc2ccsc2C1 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)CNC2 | 153.25 | 44.107 | 2.0836 | 2 | 0 | 21 | 3.24 |
NCC1=CC(Cl)=C(CO)S1 | NCc1cc(Cl)c(CO)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 177.656 | 43.1432 | 1.3525 | 3 | 2 | 18 | 46.25 |
CC1=CSN=C1CNN=C | C=NNCc1nscc1C | false | CCCCC1CCCC1C | c1cnsc1 | 155.226 | 43.2397 | 1.15672 | 4 | 1 | 19 | 37.28 |
CC1(CS(=O)(=O)N1)C=NN | CC1(C=NN)CS(=O)(=O)N1 | false | CCCC1(C)CC(C)(C)C1 | O=S1(=O)CCN1 | 163.202 | 38.0069 | -1.3774 | 4 | 2 | 19 | 84.55 |
CC(N)C(O)C1=NSC=C1 | CC(N)C(O)c1ccsn1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 158.226 | 40.7232 | 0.5237 | 4 | 2 | 20 | 59.14 |
O=CNCS(=O)(=O)C1CN1 | O=CNCS(=O)(=O)C1CN1 | true | CCCCC(C)(C)C1CC1 | C1CN1 | 164.186 | 34.7772 | -1.966 | 4 | 2 | 18 | 85.18 |
CC1=C(NCCO)SC=C1 | Cc1ccsc1NCCO | false | CCCCC1CCCC1C | c1ccsc1 | 157.238 | 44.6315 | 1.46072 | 3 | 2 | 21 | 32.26 |
NC1C=NN2C=C(Cl)C=C12 | NC1C=Nn2cc(Cl)cc21 | false | CC1CC2CCC(C)C2C1 | C1=Nn2cccc2C1 | 155.588 | 40.2604 | 0.9888 | 3 | 1 | 16 | 43.31 |
CC1=C(C=NN)C(O)=CS1 | Cc1scc(O)c1C=NN | false | CCCC1C(C)CCC1C | c1ccsc1 | 156.21 | 42.5022 | 1.05472 | 4 | 2 | 18 | 58.61 |
OCC1=NSC(OC=C)=C1 | C=COc1cc(CO)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 157.194 | 38.8618 | 1.1577 | 4 | 1 | 17 | 42.35 |
CN1OC2=CN=CN2C1=S | Cn1oc2cncn2c1=S | false | CC1CC2CCCC2C1C | S=c1[nH]oc2cncn12 | 155.182 | 37.263 | 0.99529 | 5 | 0 | 15 | 35.37 |
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