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=CSC(CNC=N)=C1 | Cc1csc(CNC=N)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 154.238 | 44.6794 | 1.75319 | 2 | 2 | 20 | 35.88 |
ON=CC1=NSC=C1C=C | C=Cc1csnc1C=NO | false | CCCC1CCCC1CC | c1cnsc1 | 154.194 | 41.5855 | 1.5942 | 4 | 1 | 16 | 45.48 |
COC1=C2SC=NC2=NN1 | COc1[nH]nc2ncsc12 | false | CCC1CCC2CCCC12 | c1nc2n[nH]cc2s1 | 155.182 | 38.3177 | 1.028 | 4 | 1 | 15 | 50.8 |
CC1=C(CCN)C(Cl)=CS1 | Cc1scc(Cl)c1CCN | false | CCCC1C(C)CCC1C | c1ccsc1 | 175.684 | 46.8244 | 2.21112 | 2 | 1 | 20 | 26.02 |
CC1CC=NN(C1)C(N)=S | CC1CC=NN(C(N)=S)C1 | false | CC1CCCC(C(C)C)C1 | C1=NNCCC1 | 157.242 | 45.7644 | 0.5576 | 2 | 1 | 21 | 41.62 |
NC1=CNC=C(Cl)C1=NO | Nc1c[nH]cc(Cl)c1=NO | false | CCC1C(C)CCCC1C | N=c1cc[nH]cc1 | 159.576 | 37.5646 | 0.5402 | 3 | 3 | 16 | 74.4 |
CC=CN(C)C(=S)N(C)N | CC=CN(C)C(=S)N(C)N | true | CCCC(C)C(C)C(C)C | 159.258 | 47.1254 | 0.5422 | 2 | 1 | 23 | 32.5 | |
C=CS(=O)(=O)N1C=CN=C1 | C=CS(=O)(=O)n1ccnc1 | false | CCC(C)(C)C1CCCC1 | c1c[nH]cn1 | 158.182 | 36.7418 | 0.2045 | 4 | 0 | 16 | 51.96 |
CCC1CCC2=C1SC=C2 | CCC1CCc2ccsc21 | false | CCC1CCC2CCCC12 | c1cc2c(s1)CCC2 | 152.262 | 45.672 | 3.1879 | 1 | 0 | 22 | 0 |
COC1=C(Cl)C=C(C)N1C | COc1c(Cl)cc(C)n1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 159.616 | 41.712 | 1.99552 | 2 | 0 | 20 | 14.16 |
NC1=COC=C1S(N)(=O)=O | Nc1cocc1S(N)(=O)=O | false | CC1CCCC1C(C)(C)C | c1ccoc1 | 162.17 | 34.4936 | -0.4908 | 4 | 2 | 16 | 99.32 |
NC1=CN(CC=C)SC1=O | C=CCn1cc(N)c(=O)s1 | false | CCCC1CC(C)C(C)C1 | O=c1cc[nH]s1 | 156.21 | 43.1884 | 0.678 | 4 | 1 | 18 | 48.02 |
NC1C=CCCOS1(=O)=O | NC1C=CCCOS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CC=CCCO1 | 163.198 | 36.6042 | -0.4225 | 4 | 1 | 19 | 69.39 |
CN1CC1C1=C(C)N=CS1 | Cc1ncsc1C1CN1C | false | CC1CCCC1C1CC1C | c1ncc(C2CN2)s1 | 154.238 | 42.222 | 1.43802 | 3 | 0 | 20 | 15.9 |
O=CCCC1=CNC(=O)S1 | O=CCCc1c[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 157.194 | 39.3247 | 0.5679 | 3 | 1 | 17 | 49.93 |
C#CCC#CC1=CN=NS1 | C#CCC#Cc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 148.19 | 40.237 | 0.9129 | 3 | 0 | 14 | 25.78 |
CN1C=NC(C#N)S1(=O)=O | CN1C=NC(C#N)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CN=CN1 | 159.17 | 34.5758 | -0.86042 | 4 | 0 | 15 | 73.53 |
CC1(CC1)N1SC=NC1=N | CC1(n2scnc2=N)CC1 | false | CC1CCCC1C1(C)CC1 | N=c1ncsn1C1CC1 | 155.226 | 38.8407 | 0.93307 | 4 | 1 | 19 | 41.67 |
CC(C)NC1=CSC(=N)N1 | CC(C)Nc1csc(=N)[nH]1 | false | CC(C)CC1CCC(C)C1 | N=c1[nH]ccs1 | 157.242 | 43.2831 | 1.37597 | 3 | 3 | 21 | 51.67 |
N=C1SNC(CCC#N)=N1 | N#CCCc1nc(=N)s[nH]1 | false | CCCCC1CCC(C)C1 | N=c1nc[nH]s1 | 154.198 | 36.2534 | 0.40685 | 4 | 2 | 16 | 76.32 |
CC1=NC=C2N1SC=C2Cl | Cc1ncc2c(Cl)csn12 | false | CC1CCC2C(C)CCC12 | c1cc2cncn2s1 | 172.64 | 42.816 | 2.35762 | 3 | 0 | 15 | 17.3 |
CC(=O)C1=C(CO)SC=N1 | CC(=O)c1ncsc1CO | false | CCC1CCCC1C(C)C | c1cscn1 | 157.194 | 38.0413 | 0.838 | 4 | 1 | 17 | 50.19 |
NC1=CC=C(Cl)C(=C1)C#C | C#Cc1cc(N)ccc1Cl | false | CCC1CC(C)CCC1C | c1ccccc1 | 151.596 | 43.7994 | 1.9035 | 1 | 1 | 16 | 26.02 |
CN1C=C(Cl)C(=N1)C(C)=O | CC(=O)c1nn(C)cc1Cl | false | CC1CC(C)C(C(C)C)C1 | c1cn[nH]c1 | 158.588 | 38.2225 | 1.2761 | 3 | 0 | 17 | 34.89 |
NC1=C(SN=C1)C#CC#N | N#CC#Cc1sncc1N | false | CCCCC1CCCC1C | c1cnsc1 | 149.178 | 39.0174 | 0.60038 | 4 | 1 | 13 | 62.7 |
CN(N=CC#C)S(N)(=O)=O | C#CC=NN(C)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 161.186 | 38.1952 | -1.2593 | 3 | 1 | 17 | 75.76 | |
CC1(O)CS(=O)(=O)C2OC12 | CC1(O)CS(=O)(=O)C2OC21 | false | CC1(C)CC(C)(C)C2CC21 | O=S1(=O)CCC2OC21 | 164.182 | 33.0716 | -1.1093 | 4 | 1 | 18 | 66.9 |
CN(CC#N)C1=CN=NS1 | CN(CC#N)c1cnns1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 154.198 | 38.792 | 0.49788 | 5 | 0 | 16 | 52.81 |
O=S1(=O)OC2CC2C11CO1 | O=S1(=O)OC2CC2C12CO2 | false | CC1(C)CC2CC2C12CC2 | O=S1(=O)OC2CC2C12CO2 | 162.166 | 30.5828 | -0.5386 | 4 | 0 | 16 | 55.9 |
CC(C1CNC1)S(C)(=O)=O | CC(C1CNC1)S(C)(=O)=O | true | CC(C1CCC1)C(C)(C)C | C1CNC1 | 163.242 | 40.6655 | -0.3611 | 3 | 1 | 23 | 46.17 |
ClC1=CN=C2OCCC2=C1 | Clc1cnc2c(c1)CCO2 | false | CC1CCC2CCCC2C1 | c1cnc2c(c1)CCO2 | 155.584 | 38.446 | 1.6699 | 2 | 0 | 16 | 22.12 |
CCC1=C(N)C(OC)=CS1 | CCc1scc(OC)c1N | false | CCC1CCC(CC)C1C | c1ccsc1 | 157.238 | 44.6614 | 1.9013 | 3 | 1 | 21 | 35.25 |
CCN1C(=O)C=CS1(=O)=O | CCN1C(=O)C=CS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=C1C=CS(=O)(=O)N1 | 161.182 | 35.4468 | -0.308 | 3 | 0 | 17 | 54.45 |
C#CC1=CNC2=C1N=NS2 | C#Cc1c[nH]c2snnc12 | false | CCC1CCC2CCCC12 | c1cc2nnsc2[nH]1 | 149.178 | 39.7007 | 1.0007 | 3 | 1 | 13 | 41.57 |
O=C1OC(C=CC#C)=CS1 | C#CC=Cc1csc(=O)o1 | false | CCCCC1CCC(C)C1 | O=c1occs1 | 152.174 | 40.722 | 1.3477 | 3 | 0 | 14 | 30.21 |
COCCC1=C(N)N=NS1 | COCCc1snnc1N | false | CCCCC1CCCC1C | c1csnn1 | 159.214 | 39.9014 | 0.3092 | 5 | 1 | 19 | 61.03 |
CC1=C(SC=N1)C(=C)C#N | C=C(C#N)c1scnc1C | false | CCC(C)C1CCCC1C | c1cscn1 | 150.206 | 41.498 | 1.9883 | 3 | 0 | 16 | 36.68 |
C=CN1CCC=CS1(=O)=O | C=CN1CCC=CS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)C=CCCN1 | 159.21 | 39.5798 | 0.6791 | 2 | 0 | 19 | 37.38 |
COC1=C(CC#C)C=NS1 | C#CCc1cnsc1OC | false | CCCC1CCCC1CC | c1cnsc1 | 153.206 | 41.203 | 1.3274 | 3 | 0 | 17 | 22.12 |
O=S1(=O)CN=C(N1)C1CO1 | O=S1(=O)CN=C(C2CO2)N1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)CN=C(C2CO2)N1 | 162.17 | 34.0975 | -1.3258 | 4 | 1 | 16 | 71.06 |
CN=C1C=C(Cl)C=CN1C | CN=c1cc(Cl)ccn1C | false | CCC1CC(C)CCC1C | N=c1cccc[nH]1 | 156.616 | 41.91 | 1.209 | 2 | 0 | 19 | 17.29 |
CC1C=CC2=C(Cl)C=NN12 | CC1C=Cc2c(Cl)cnn21 | false | CC1CCC2C(C)CCC12 | C1=Cc2ccnn2C1 | 154.6 | 40.982 | 2.1243 | 2 | 0 | 17 | 17.82 |
CS(=O)(=O)NC=CCC=O | CS(=O)(=O)NC=CCC=O | true | CCCCCCC(C)(C)C | 163.198 | 37.8005 | -0.3617 | 3 | 1 | 19 | 63.24 | |
CC1=C(Cl)C(=NO1)[N+]([O-])=O | Cc1onc([N+](=O)[O-])c1Cl | false | CC(C)C1CCC(C)C1C | c1cnoc1 | 162.532 | 32.9044 | 1.54462 | 4 | 0 | 13 | 69.17 |
CC1=CN2C=NSC2=C1N | Cc1cn2cnsc2c1N | false | CC1CC2CCCC2C1C | c1cc2sncn2c1 | 153.21 | 42.2184 | 1.28642 | 4 | 1 | 17 | 43.32 |
CCC1=C(CC#C)C=CS1 | C#CCc1ccsc1CC | false | CCCC1CCCC1CC | c1ccsc1 | 150.246 | 46.234 | 2.4862 | 1 | 0 | 20 | 0 |
NCCC1=C(C=C)C=CS1 | C=Cc1ccsc1CCN | false | CCCC1CCCC1CC | c1ccsc1 | 153.25 | 47.1684 | 1.8923 | 2 | 1 | 21 | 26.02 |
CCC1NC(=S)N(O)C=C1 | CCC1C=CN(O)C(=S)N1 | false | CCC1CCC(C)C(C)C1 | S=C1NC=CCN1 | 158.226 | 42.5782 | 0.858 | 2 | 2 | 20 | 35.5 |
ClC1=CSC2=C1NC(=N)N2 | N=c1[nH]c2scc(Cl)c2[nH]1 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]c2ccsc2[nH]1 | 173.628 | 41.3911 | 1.69037 | 2 | 3 | 14 | 55.43 |
CNCCC1=CNC(=O)S1 | CNCCc1c[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 158.226 | 42.5704 | 0.1983 | 3 | 2 | 20 | 44.89 |
CC(=C)C1=C(Cl)C(C)=NO1 | C=C(C)c1onc(C)c1Cl | false | CC(C)C1CCC(C)C1C | c1cnoc1 | 157.6 | 40.958 | 2.66952 | 2 | 0 | 18 | 26.03 |
COC1C(CS1(=O)=O)C#C | C#CC1CS(=O)(=O)C1OC | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCC1 | 160.194 | 36.9068 | -0.3633 | 3 | 0 | 18 | 43.37 |
CC1(C)CN(C=C)C(=S)N1 | C=CN1CC(C)(C)NC1=S | false | CCC1CC(C)(C)CC1C | S=C1NCCN1 | 156.254 | 46.7157 | 1.0986 | 1 | 1 | 22 | 15.27 |
CC1=CCNS(=O)(=O)N1O | CC1=CCNS(=O)(=O)N1O | true | CC1CCCC(C)(C)C1C | O=S1(=O)NC=CCN1 | 164.186 | 34.305 | -0.5706 | 3 | 2 | 18 | 69.64 |
CC#CC1=C(Cl)C=C(C)S1 | CC#Cc1sc(C)cc1Cl | false | CCCC1CC(C)CC1C | c1ccsc1 | 170.664 | 46.618 | 3.08132 | 1 | 0 | 17 | 0 |
CNC(C1CN1)S(O)(=O)=O | CNC(C1CN1)S(=O)(=O)O | false | CCC(C1CC1)C(C)(C)C | C1CN1 | 166.202 | 36.187 | -1.6085 | 4 | 3 | 20 | 88.34 |
CNC(=S)N(C)C(=O)C=C | C=CC(=O)N(C)C(=S)NC | false | CCC(C)C(C)C(C)CC | 158.226 | 44.6247 | 0.1351 | 2 | 1 | 20 | 32.34 | |
NCC1=CC(Cl)=C(N)C=N1 | NCc1cc(Cl)c(N)cn1 | false | CCC1CCC(C)C(C)C1 | c1ccncc1 | 157.604 | 41.5508 | 0.7759 | 3 | 2 | 18 | 64.93 |
CC(=NN)C1=CSC=C1Cl | CC(=NN)c1cscc1Cl | false | CCC(C)C1CCCC1C | c1ccsc1 | 174.656 | 45.7274 | 2.0842 | 3 | 1 | 17 | 38.38 |
CCC(=C)C1=NC(=O)SN1 | C=C(CC)c1nc(=O)s[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1nc[nH]s1 | 156.21 | 42.0597 | 1.2546 | 3 | 1 | 18 | 45.75 |
CN1CCC2=C1OC(=O)S2 | CN1CCc2sc(=O)oc21 | false | CC1CC2CCC(C)C2C1 | O=c1oc2c(s1)CCN2 | 157.194 | 39.829 | 0.6936 | 4 | 0 | 17 | 33.45 |
O=S1(=O)CC(CCC#N)O1 | N#CCCC1CS(=O)(=O)O1 | false | CCCCC1CC(C)(C)C1 | O=S1(=O)CCO1 | 161.182 | 33.5068 | 0.01878 | 4 | 0 | 17 | 67.16 |
CCNC1=C(Cl)C(Cl)=CO1 | CCNc1occ(Cl)c1Cl | false | CCCC1CCC(C)C1C | c1ccoc1 | 180.034 | 42.8917 | 3.0182 | 2 | 1 | 17 | 25.17 |
NCC(CO)C1=CSN=N1 | NCC(CO)c1csnn1 | false | CCC(CC)C1CCCC1 | c1csnn1 | 159.214 | 38.7902 | -0.4273 | 5 | 2 | 19 | 72.03 |
CCON=C1SC=CN1N | CCON=c1sccn1N | false | CCCCC1CCCC1C | N=c1[nH]ccs1 | 159.214 | 39.6484 | 0.1156 | 5 | 1 | 19 | 52.54 |
CNC(C)S(=O)(=O)NOC | CNC(C)S(=O)(=O)NOC | true | CCCC(C)(C)C(C)CC | 168.218 | 37.5862 | -0.9674 | 4 | 2 | 22 | 67.43 | |
CCN(OC)C(=S)N(C)C | CCN(OC)C(=S)N(C)C | true | CCC(CC)C(C)C(C)C | 162.258 | 45.674 | 0.7162 | 2 | 0 | 24 | 15.71 | |
C=CCC=CC1=NC=CS1 | C=CCC=Cc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 151.234 | 45.962 | 2.7324 | 2 | 0 | 19 | 12.89 |
OC1CCCC2=C1C=NS2 | OC1CCCc2sncc21 | false | CC1CCCC2CCCC12 | c1nsc2c1CCCC2 | 155.222 | 40.0118 | 1.5128 | 3 | 1 | 19 | 33.12 |
CN(O)C(=S)N1CCC=N1 | CN(O)C(=S)N1CCC=N1 | true | CC(C)C(C)C1CCCC1 | C1=NNCC1 | 159.214 | 41.9625 | 0.2838 | 3 | 1 | 19 | 39.07 |
CC(C)(C(N)=N)S(N)(=O)=O | CC(C)(C(=N)N)S(N)(=O)=O | false | CC(C)C(C)(C)C(C)(C)C | 165.218 | 39.1003 | -1.01053 | 3 | 3 | 21 | 110.03 | |
COC1=C(SN=C1C)C=C | C=Cc1snc(C)c1OC | false | CCC1CCC(C)C1CC | c1cnsc1 | 155.222 | 43.494 | 2.10312 | 3 | 0 | 19 | 22.12 |
CON1C=C2SC=NC2=C1 | COn1cc2ncsc2c1 | false | CCC1CC2CCCC2C1 | c1nc2c[nH]cc2s1 | 154.194 | 40.114 | 1.1562 | 4 | 0 | 16 | 27.05 |
OCC1=CN=C(S1)C1CN1 | OCc1cnc(C2CN2)s1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CN2)n1 | 156.21 | 38.7805 | 0.2797 | 4 | 2 | 18 | 55.06 |
C=CCOCS(=O)(=O)C#N | C=CCOCS(=O)(=O)C#N | true | CCCCCC(C)(C)CC | 161.182 | 35.5488 | 0.04238 | 4 | 0 | 17 | 67.16 | |
CC1C2CCC1N2C(N)=S | CC1C2CCC1N2C(N)=S | true | CC(C)C1C2CCC1C2C | C1CC2CC1N2 | 156.254 | 44.5984 | 0.7127 | 1 | 1 | 22 | 29.26 |
NC1=C(N)C2=C(O1)SC=N2 | Nc1oc2scnc2c1N | false | CC1CC2CCCC2C1C | c1cc2ncsc2o1 | 155.182 | 40.7108 | 1.0537 | 5 | 2 | 15 | 78.07 |
O=S1(=O)C2CC1CCCC2 | O=S1(=O)C2CCCCC1C2 | false | CC1(C)C2CCCCC1C2 | O=S1(=O)C2CCCCC1C2 | 160.238 | 39.5808 | 1.1161 | 2 | 0 | 22 | 34.14 |
O=CC1=C2C=CCC2=CS1 | O=Cc1scc2c1C=CC2 | false | CCC1CCC2CCCC12 | C1=Cc2cscc2C1 | 150.202 | 42.4445 | 2.1299 | 2 | 0 | 16 | 17.07 |
CC1N=CN2C=CC(Cl)=C12 | CC1N=Cn2ccc(Cl)c21 | false | CC1CCC2CCC(C)C12 | C1=NCc2cccn21 | 154.6 | 41.747 | 2.0925 | 2 | 0 | 17 | 17.29 |
CCC1NCC2=C1SC=C2 | CCC1NCc2ccsc21 | false | CCC1CCC2CCCC12 | c1cc2c(s1)CNC2 | 153.25 | 44.1907 | 2.3024 | 2 | 1 | 21 | 12.03 |
NN(C=O)C1=CNC=C1Cl | NN(C=O)c1c[nH]cc1Cl | false | CCC(C)C1CCCC1C | c1cc[nH]c1 | 159.576 | 38.5331 | 0.5046 | 2 | 2 | 16 | 62.12 |
S=C1NCC(=NN1)C1CO1 | S=C1NCC(C2CO2)=NN1 | false | CC1CCC(C2CC2)CC1 | S=C1NCC(C2CO2)=NN1 | 157.198 | 40.9114 | -0.7811 | 3 | 2 | 17 | 48.95 |
NN(C=C)C(=S)N1CCC1 | C=CN(N)C(=S)N1CCC1 | false | CCC(C)C(C)C1CCC1 | C1CNC1 | 157.242 | 45.0114 | 0.2962 | 2 | 1 | 21 | 32.5 |
NCCNC1=C(O)C=CS1 | NCCNc1sccc1O | false | CCCCC1CCCC1C | c1ccsc1 | 158.226 | 43.5279 | 0.8243 | 4 | 3 | 20 | 58.28 |
CN1C=NC=NCS1(=O)=O | CN1C=NC=NCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CN=CN=CN1 | 161.186 | 38.5338 | -0.7243 | 4 | 0 | 17 | 62.1 |
ClC1=CSC(C#N)=C1C#C | C#Cc1c(Cl)csc1C#N | false | CCC1CCC(C)C1CC | c1ccsc1 | 167.62 | 41.979 | 2.25448 | 2 | 0 | 12 | 23.79 |
CC1=C(N=NS1)C#CC=C | C=CC#Cc1nnsc1C | false | CCCCC1CCCC1C | c1csnn1 | 150.206 | 41.721 | 1.38402 | 3 | 0 | 16 | 25.78 |
CCCC1OC2=NSN=C12 | CCCC1Oc2nsnc21 | false | CCCC1CC2CCCC12 | C1Oc2nsnc21 | 156.21 | 38.186 | 1.7717 | 4 | 0 | 18 | 35.01 |
C=CC1CCNC(=S)NO1 | C=CC1CCNC(=S)NO1 | true | CCC1CCCC(C)CC1 | S=C1NCCCON1 | 158.226 | 43.4234 | 0.3404 | 2 | 2 | 20 | 33.29 |
CS(=O)(=O)C(N=CN)C#N | CS(=O)(=O)C(C#N)N=CN | false | CCCC(CC)C(C)(C)C | 161.186 | 36.9242 | -1.13232 | 4 | 1 | 17 | 96.31 | |
CNCCN(C=O)C(N)=S | CNCCN(C=O)C(N)=S | true | CCCCC(CC)C(C)C | 161.23 | 43.4821 | -1.0922 | 3 | 2 | 21 | 58.36 | |
CCC(C)(CO)S(C)(=O)=O | CCC(C)(CO)S(C)(=O)=O | true | CCC(C)(CC)C(C)(C)C | 166.242 | 40.6256 | 0.192 | 3 | 1 | 24 | 54.37 | |
NC(=O)C#CC1=CC=NS1 | NC(=O)C#Cc1ccns1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 152.178 | 38.1864 | -0.0201 | 3 | 1 | 14 | 55.98 |
COCC1=CN(N)C(=N)S1 | COCc1cn(N)c(=N)s1 | false | CCCC1CC(C)C(C)C1 | N=c1[nH]ccs1 | 159.214 | 39.0271 | -0.11073 | 5 | 2 | 19 | 64.03 |
CC(C)=CC1=C(C)C=NS1 | CC(C)=Cc1sncc1C | false | CC(C)CC1CCCC1C | c1cnsc1 | 153.25 | 46.176 | 2.87472 | 2 | 0 | 21 | 12.89 |
NS(=O)(=O)N1CC(=C)C=N1 | C=C1C=NN(S(N)(=O)=O)C1 | false | CC1CCC(C(C)(C)C)C1 | C=C1C=NNC1 | 161.186 | 37.4452 | -0.9525 | 3 | 1 | 17 | 75.76 |
OC12CC1C1=NSC=C1C2 | OC12Cc3csnc3C1C2 | false | CC12CC3CCCC3C1C2 | c1snc2c1CC1CC21 | 153.206 | 38.1258 | 0.9176 | 3 | 1 | 17 | 33.12 |
CN(C)C1=CSN=C1NO | CN(C)c1csnc1NO | false | CCC1CCCC1C(C)C | c1cnsc1 | 159.214 | 41.8502 | 1.0102 | 5 | 2 | 19 | 48.39 |
CN(O)C=NC1=CSC=N1 | CN(O)C=Nc1cscn1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 157.198 | 39.8155 | 1.1239 | 4 | 1 | 17 | 48.72 |
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