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(CC1S(C)(=O)=O)C#C | C#CC1(C)CC1S(C)(=O)=O | false | CCC1(C)CC1C(C)(C)C | C1CC1 | 158.222 | 40.1888 | 0.4428 | 2 | 0 | 20 | 34.14 |
CC1CCS(=O)(=O)C(C)C1 | CC1CCS(=O)(=O)C(C)C1 | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)CCCCC1 | 162.254 | 41.6468 | 1.2196 | 2 | 0 | 24 | 34.14 |
O=S1(=O)OC=CC1C1CO1 | O=S1(=O)OC=CC1C1CO1 | true | CC1(C)CCCC1C1CC1 | O=S1(=O)OC=CC1C1CO1 | 162.166 | 32.6728 | -0.3725 | 4 | 0 | 16 | 55.9 |
CC1(OC1C=C)S(C)(=O)=O | C=CC1OC1(C)S(C)(=O)=O | false | CCC1CC1(C)C(C)(C)C | C1CO1 | 162.21 | 38.3188 | 0.332 | 3 | 0 | 20 | 46.67 |
CCN1SC(C=C1)=NNC | CCn1ccc(=NNC)s1 | false | CCCC1CCC(CC)C1 | N=c1cc[nH]s1 | 157.242 | 42.6057 | 0.6046 | 4 | 1 | 21 | 29.32 |
OC(CC1=CSC=C1)C#N | N#CC(O)Cc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 153.206 | 39.6428 | 1.17508 | 3 | 1 | 17 | 44.02 |
CC1=NC(SN1)=NCC#N | Cc1nc(=NCC#N)s[nH]1 | false | CCCCC1CCC(C)C1 | N=c1nc[nH]s1 | 154.198 | 37.2447 | 0.2039 | 4 | 1 | 16 | 64.83 |
CC(C)=CN1SC=NC1=N | CC(C)=Cn1scnc1=N | false | CC(C)CC1CCCC1C | N=c1ncs[nH]1 | 155.226 | 41.5797 | 1.30477 | 4 | 1 | 19 | 41.67 |
NCC1=C(Cl)C=NN1C=O | NCc1c(Cl)cnn1C=O | false | CCC1CCC(C)C1CC | c1cn[nH]c1 | 159.576 | 37.2769 | 0.0335 | 4 | 1 | 16 | 60.91 |
CNC1=NN=C(S1)C1CO1 | CNc1nnc(C2CO2)s1 | false | CCC1CCC(C2CC2)C1 | c1nnc(C2CO2)s1 | 157.198 | 38.1487 | 0.6511 | 5 | 1 | 17 | 50.34 |
NCC1=CC=C(N)C(Cl)=C1 | NCc1ccc(N)c(Cl)c1 | false | CCC1CCC(C)C(C)C1 | c1ccccc1 | 156.616 | 43.7558 | 1.3809 | 2 | 2 | 19 | 52.04 |
NC1=C(N)C(N)=C(S1)C=C | C=Cc1sc(N)c(N)c1N | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 155.226 | 47.6472 | 1.1377 | 4 | 3 | 19 | 78.06 |
CCC1=CN=C(N)C(Cl)=C1 | CCc1cnc(N)c(Cl)c1 | false | CCC1CCC(C)C(C)C1 | c1ccncc1 | 156.616 | 43.0374 | 1.8796 | 2 | 1 | 19 | 38.91 |
CCS(=O)(=O)C1=NNC=N1 | CCS(=O)(=O)c1nc[nH]n1 | false | CCC(C)(C)C1CCCC1 | c1nc[nH]n1 | 161.186 | 34.1095 | -0.4017 | 4 | 1 | 17 | 75.71 |
CN1C=CC2(CN2)S1(=O)=O | CN1C=CC2(CN2)S1(=O)=O | true | CC1CCC2(CC2)C1(C)C | O=S1(=O)NC=CC12CN2 | 160.198 | 36.5565 | -0.9252 | 3 | 1 | 18 | 59.32 |
NC1=NCC(=C1)S(O)(=O)=O | NC1=NCC(S(=O)(=O)O)=C1 | false | CC1CCC(C(C)(C)C)C1 | C1=CCN=C1 | 162.17 | 36.121 | -0.8711 | 4 | 2 | 16 | 92.75 |
OC1=C2CC(C=C)C2=NS1 | C=CC1Cc2c1nsc2O | false | CCC1CC2C(C)CCC12 | c1snc2c1CC2 | 153.206 | 40.4208 | 1.6744 | 3 | 1 | 17 | 33.12 |
CN1SC(CO)=C(C)C1=O | Cc1c(CO)sn(C)c1=O | false | CCC1CC(C)C(C)C1C | O=c1ccs[nH]1 | 159.21 | 40.2198 | 0.24752 | 4 | 1 | 19 | 42.23 |
NC(=S)N1CC1C#CC=O | NC(=S)N1CC1C#CC=O | true | CCCCC1CC1C(C)C | C1CN1 | 154.194 | 41.1194 | -0.8835 | 2 | 1 | 16 | 46.1 |
CC1=C(SC(=N)N1O)C=C | C=Cc1sc(=N)n(O)c1C | false | CCC1CC(C)C(C)C1C | N=c1[nH]ccs1 | 156.21 | 40.1762 | 1.21779 | 4 | 2 | 18 | 49.01 |
CC1=NC=NCS(=O)(=O)N1 | CC1=NC=NCS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CN=CN=CN1 | 161.186 | 38.5235 | -0.6764 | 4 | 1 | 17 | 70.89 |
COC1=C(Cl)C=CN1C=O | COc1c(Cl)ccn1C=O | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 159.572 | 38.1425 | 1.1884 | 3 | 0 | 16 | 31.23 |
CC1(CNS(=O)(=O)N1)C=O | CC1(C=O)CNS(=O)(=O)N1 | false | CCC1(C)CCC(C)(C)C1 | O=S1(=O)NCCN1 | 164.186 | 34.5272 | -1.6184 | 3 | 2 | 18 | 75.27 |
CCONS(=O)(=O)C(C)N | CCONS(=O)(=O)C(C)N | true | CCCCC(C)(C)C(C)C | 168.218 | 37.3309 | -0.838 | 4 | 2 | 22 | 81.42 | |
NN=C1CC2=CSC=C2C1 | NN=C1Cc2cscc2C1 | false | CCC1CC2CCCC2C1 | N=C1Cc2cscc2C1 | 152.222 | 43.3494 | 1.1614 | 3 | 1 | 18 | 38.38 |
CC(=NN)C1=NC=C(C)S1 | CC(=NN)c1ncc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 155.226 | 43.2494 | 1.13422 | 4 | 1 | 19 | 51.27 |
CC(=O)C1=C(C=C)C=NS1 | C=Cc1cnsc1C(C)=O | false | CCC1CCCC1C(C)C | c1cnsc1 | 153.206 | 42.2095 | 1.9887 | 3 | 0 | 17 | 29.96 |
CS(=O)(=O)C1NC(=O)C=C1 | CS(=O)(=O)C1C=CC(=O)N1 | false | CC1CCC(C(C)(C)C)C1 | O=C1C=CCN1 | 161.182 | 35.9145 | -0.9569 | 3 | 1 | 17 | 63.24 |
CC(=O)S(=O)(=O)OCC=C | C=CCOS(=O)(=O)C(C)=O | false | CCCCC(C)(C)C(C)C | 164.182 | 35.7498 | 0.0653 | 4 | 0 | 18 | 60.44 | |
CC1(C)COS(=O)(=O)N1N | CC1(C)COS(=O)(=O)N1N | true | CC1C(C)(C)CCC1(C)C | O=S1(=O)NCCO1 | 166.202 | 34.9772 | -0.7843 | 4 | 1 | 20 | 72.63 |
CC1=C(SN=C1)C1CNC1 | Cc1cnsc1C1CNC1 | false | CC1CCCC1C1CCC1 | c1cc(C2CNC2)sn1 | 154.238 | 42.4617 | 1.13832 | 3 | 1 | 20 | 24.92 |
CCC(O)C1=C(C)C=CS1 | CCC(O)c1sccc1C | false | CCC(C)C1CCCC1C | c1ccsc1 | 156.25 | 44.3068 | 2.49992 | 2 | 1 | 22 | 20.23 |
CCC1CN(N=C)S1(=O)=O | C=NN1CC(CC)S1(=O)=O | false | CCC1CC(CC)C1(C)C | O=S1(=O)CCN1 | 162.214 | 39.2538 | 0.026 | 3 | 0 | 20 | 49.74 |
NC1=CC(Cl)=C(CCO)N1 | Nc1cc(Cl)c(CCO)[nH]1 | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 160.604 | 41.0049 | 0.7851 | 2 | 3 | 19 | 62.04 |
C=CCC1=NN=C(S1)C#N | C=CCc1nnc(C#N)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 151.194 | 38.525 | 1.13828 | 4 | 0 | 15 | 49.57 |
CC(C#N)C1=NSC(C)=C1 | Cc1cc(C(C)C#N)ns1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 152.222 | 40.879 | 2.0786 | 3 | 0 | 18 | 36.68 |
CC1NC2=C(SN=C2)C1N | CC1Nc2cnsc2C1N | false | CC1CC2CCCC2C1C | c1nsc2c1NCC2 | 155.226 | 42.1271 | 0.9569 | 4 | 2 | 19 | 50.94 |
C=CC12CC1S(=O)(=O)NO2 | C=CC12CC1S(=O)(=O)NO2 | true | CCC12CCC(C)(C)C1C2 | O=S1(=O)NOC2CC21 | 161.182 | 34.4735 | -0.4519 | 3 | 1 | 17 | 55.4 |
CNS(=O)(=O)NC(=O)C=C | C=CC(=O)NS(=O)(=O)NC | false | CCC(C)CC(C)(C)CC | 164.186 | 36.3192 | -1.2472 | 3 | 2 | 18 | 75.27 | |
CC1=CCC2=C(C1)SN=N2 | CC1=CCc2nnsc2C1 | false | CC1CCC2CCCC2C1 | C1=CCc2snnc2C1 | 152.222 | 41.074 | 1.583 | 3 | 0 | 18 | 25.78 |
ClC1=CNOC1=NCC#C | C#CCN=c1o[nH]cc1Cl | false | CCCCC1CCCC1C | N=c1cc[nH]o1 | 156.572 | 37.3317 | 0.795 | 2 | 1 | 15 | 41.29 |
CN(C)C1=CN(O)C=C1Cl | CN(C)c1cn(O)cc1Cl | false | CC1CC(C)C(C(C)C)C1 | c1cc[nH]c1 | 160.604 | 40.9535 | 1.4448 | 3 | 1 | 19 | 28.4 |
C=CC1CC2=NSN=C2N1 | C=CC1Cc2nsnc2N1 | false | CCC1CC2CCCC2C1 | C1Cc2nsnc2N1 | 153.21 | 41.2207 | 1.0607 | 4 | 1 | 17 | 37.81 |
CC1C2CC1(O)CS2(=O)=O | CC1C2CC1(O)CS2(=O)=O | true | CC1C2CC1(C)CC2(C)C | O=S1(=O)CC2CC1C2 | 162.21 | 36.3056 | -0.4457 | 3 | 1 | 20 | 54.37 |
NC1=CC(C=C)=NC=C1Cl | C=Cc1cc(N)c(Cl)cn1 | false | CCC1CCC(C)C(C)C1 | c1ccncc1 | 154.6 | 43.7504 | 1.9602 | 2 | 1 | 17 | 38.91 |
CC1=NC(=O)C(Cl)=CN=N1 | Cc1nncc(Cl)c(=O)n1 | false | CC1CCCC(C)C(C)C1 | O=c1ccnncn1 | 157.56 | 35.844 | 0.19362 | 4 | 0 | 14 | 55.74 |
CC(=C)N1SC(=O)C=C1N | C=C(C)n1sc(=O)cc1N | false | CC1CC(C)C(C(C)C)C1 | O=c1cc[nH]s1 | 156.21 | 43.9954 | 0.9826 | 4 | 1 | 18 | 48.02 |
OC1=CN=C(S1)C1(O)CC1 | Oc1cnc(C2(O)CC2)s1 | false | CC1CCC(C2(C)CC2)C1 | c1csc(C2CC2)n1 | 157.194 | 36.9096 | 0.8301 | 4 | 2 | 17 | 53.35 |
ClC1=CSC2=C1OCCC2 | Clc1csc2c1OCCC2 | false | CC1CCC2CCCCC12 | c1cc2c(s1)CCCO2 | 174.652 | 43.145 | 2.7265 | 2 | 0 | 17 | 9.23 |
CC1=NC(C(N)=O)=C(C)S1 | Cc1nc(C(N)=O)c(C)s1 | false | CC1CC(C)C(C(C)C)C1 | c1cscn1 | 156.21 | 40.1059 | 0.85884 | 3 | 1 | 18 | 55.98 |
CNC(=S)N1C=NC(O)=C1 | CNC(=S)n1cnc(O)c1 | false | CCC(C)C1CCC(C)C1 | c1c[nH]cn1 | 157.198 | 40.9475 | -0.0589 | 4 | 2 | 17 | 50.08 |
CC#CC1=CSC(O1)=NN | CC#Cc1csc(=NN)o1 | false | CCCC1CCC(CC)C1 | N=c1occs1 | 154.194 | 38.8874 | 0.4869 | 4 | 1 | 16 | 51.52 |
CC1C(CCN)NS1(=O)=O | CC1C(CCN)NS1(=O)=O | true | CCCC1CC(C)(C)C1C | O=S1(=O)CCN1 | 164.23 | 38.9769 | -0.9747 | 3 | 2 | 22 | 72.19 |
C1C=CC=C1C1=CN=NS1 | C1=CCC(c2cnns2)=C1 | false | C1CCC(C2CCCC2)C1 | C1=CCC(c2cnns2)=C1 | 150.206 | 41.643 | 1.8814 | 3 | 0 | 16 | 25.78 |
CS(=O)(=O)C#CCC(N)=O | CS(=O)(=O)C#CCC(N)=O | true | CC(C)CCCC(C)(C)C | 161.182 | 36.4312 | -1.1327 | 3 | 1 | 17 | 77.23 | |
CCCN=C1NN=C(C)S1 | CCCN=c1[nH]nc(C)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ncs1 | 157.242 | 41.9227 | 1.09032 | 3 | 1 | 21 | 41.04 |
CNCCC1=CSC(C)=N1 | CNCCc1csc(C)n1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 156.254 | 44.4817 | 1.21342 | 3 | 1 | 22 | 24.92 |
CS(=O)(=O)C1=CCNC1=O | CS(=O)(=O)C1=CCNC1=O | true | CC1CCCC1C(C)(C)C | O=C1C=CCN1 | 161.182 | 35.9365 | -0.9553 | 3 | 1 | 17 | 63.24 |
COCCS(=O)(=O)CC#C | C#CCS(=O)(=O)CCOC | false | CCCCC(C)(C)CCC | 162.21 | 39.3628 | -0.3192 | 3 | 0 | 20 | 43.37 | |
CC1C(C=O)C2=NSN=C12 | CC1c2nsnc2C1C=O | false | CCC1C(C)C2CCCC12 | C1Cc2nsnc21 | 154.194 | 37.129 | 0.9377 | 4 | 0 | 16 | 42.85 |
CC=CC1=CC(Cl)=C(C)N1 | CC=Cc1cc(Cl)c(C)[nH]1 | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 155.628 | 45.2477 | 3.00962 | 0 | 1 | 20 | 15.79 |
C1CN=C2SNC=C2CO1 | C1=C2COCCN=C2SN1 | false | C1CCC2CCCC2CC1 | C1=C2COCCN=C2SN1 | 156.21 | 41.9307 | 0.5504 | 4 | 1 | 18 | 33.62 |
CC12CS(=O)(=O)C1C=CC2 | CC12CC=CC1S(=O)(=O)C2 | false | CC1(C)CC2(C)CCCC12 | O=S1(=O)CC2CC=CC21 | 158.222 | 39.4388 | 0.7496 | 2 | 0 | 20 | 34.14 |
NS(=O)(=O)OC1C=CC=C1 | NS(=O)(=O)OC1C=CC=C1 | true | CC(C)(C)CC1CCCC1 | C1=CCC=C1 | 161.182 | 36.2602 | -0.2989 | 3 | 1 | 17 | 69.39 |
COCCC1=NC(N)=NS1 | COCCc1nc(N)ns1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 159.214 | 39.9014 | 0.3092 | 5 | 1 | 19 | 61.03 |
CS(=O)(=O)CC(=C)C(N)=N | C=C(CS(C)(=O)=O)C(=N)N | false | CC(C)C(C)CC(C)(C)C | 162.214 | 40.7649 | -0.47683 | 3 | 2 | 20 | 84.01 | |
NCCNC1=CNC(=O)S1 | NCCNc1c[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 159.214 | 42.4838 | -0.193 | 4 | 3 | 19 | 70.91 |
CNS(=O)(=O)C1(C)CCO1 | CNS(=O)(=O)C1(C)CCO1 | true | CCC(C)(C)C1(C)CCC1 | C1COC1 | 165.214 | 36.9535 | -0.3279 | 3 | 1 | 21 | 55.4 |
COS(=O)(=O)C(C=C)C#C | C#CC(C=C)S(=O)(=O)OC | false | CCC(CC)C(C)(C)CC | 160.194 | 38.7468 | 0.1504 | 3 | 0 | 18 | 43.37 | |
CS(=O)(=O)NCCC1CO1 | CS(=O)(=O)NCCC1CO1 | true | CC(C)(C)CCCC1CC1 | C1CO1 | 165.214 | 37.2035 | -0.6755 | 3 | 1 | 21 | 58.7 |
CNC(=S)N(C)C(=O)C#C | C#CC(=O)N(C)C(=S)NC | false | CCC(C)C(C)C(C)CC | 156.21 | 43.2607 | -0.4177 | 2 | 1 | 18 | 32.34 | |
NN1N=C(CC=C)SC1=O | C=CCc1nn(N)c(=O)s1 | false | CCCC1CC(C)C(C)C1 | O=c1[nH]ncs1 | 157.198 | 40.4254 | -0.2529 | 5 | 1 | 17 | 60.91 |
COC1=C(N)SC(=C1)C#N | COc1cc(C#N)sc1N | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 154.194 | 39.9984 | 1.21058 | 4 | 1 | 16 | 59.04 |
COC1CC2CC2S1(=O)=O | COC1CC2CC2S1(=O)=O | true | CCC1CC2CC2C1(C)C | O=S1(=O)CCC2CC21 | 162.21 | 36.2288 | 0.1659 | 3 | 0 | 20 | 43.37 |
CC1C(CO)N1C(=S)NN | CC1C(CO)N1C(=S)NN | true | CCC(C)C1C(C)C1CC | C1CN1 | 161.23 | 42.0959 | -1.2004 | 3 | 3 | 21 | 61.29 |
OC1CCS(=O)(=O)C(=C)C1 | C=C1CC(O)CCS1(=O)=O | false | CC1CCC(C)(C)C(C)C1 | C=C1CCCCS1(=O)=O | 162.21 | 38.1676 | 0.0696 | 3 | 1 | 20 | 54.37 |
CC(N)C1=C(Cl)C(=N)SN1 | CC(N)c1[nH]sc(=N)c1Cl | false | CC(C)C1CCC(C)C1C | N=c1cc[nH]s1 | 177.66 | 42.1368 | 1.22877 | 3 | 3 | 18 | 65.66 |
CC1=CN(SC1=NN)C=C | C=Cn1cc(C)c(=NN)s1 | false | CCC1CC(C)C(CC)C1 | N=c1cc[nH]s1 | 155.226 | 43.1834 | 0.73292 | 4 | 1 | 19 | 43.31 |
COC=CCC1=NSC=N1 | COC=CCc1ncsn1 | false | CCCCCC1CCCC1 | c1ncsn1 | 156.21 | 39.762 | 1.2407 | 4 | 0 | 18 | 35.01 |
OS(=O)(=O)C=C1CCCO1 | O=S(=O)(O)C=C1CCCO1 | false | CC(C)(C)CC1CCCC1 | C=C1CCCO1 | 164.182 | 34.8176 | 0.526 | 3 | 1 | 18 | 63.6 |
CC1=CN(N=C1)S(C)(=O)=O | Cc1cnn(S(C)(=O)=O)c1 | false | CC1CCC(C(C)(C)C)C1 | c1cn[nH]c1 | 160.198 | 37.2058 | -0.00078 | 4 | 0 | 18 | 51.96 |
OCC1CNCS(=O)(=O)N1 | O=S1(=O)CNCC(CO)N1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CNCCN1 | 166.202 | 35.799 | -2.1726 | 4 | 3 | 20 | 78.43 |
ONC1=NSC2=C1CCC2 | ONc1nsc2c1CCC2 | false | CCC1CCC2CCCC12 | c1nsc2c1CCC2 | 156.21 | 39.5482 | 1.4329 | 4 | 2 | 18 | 45.15 |
NN1C(=O)SC2=C1C=CC2 | Nn1c2c(sc1=O)CC=C2 | false | CC1CC2CCCC2C1C | O=c1[nH]c2c(s1)CC=C2 | 154.194 | 41.4674 | 0.1929 | 4 | 1 | 16 | 48.02 |
CNNC1=NSC=C1CO | CNNc1nscc1CO | false | CCCC1CCCC1CC | c1cnsc1 | 159.214 | 40.7192 | 0.1817 | 5 | 3 | 19 | 57.18 |
C=COCC1=CSC(=O)N1 | C=COCc1csc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 157.194 | 39.9257 | 1.0965 | 3 | 1 | 17 | 42.09 |
CS(=O)(=O)NC1=NCC=C1 | CS(=O)(=O)NC1=NCC=C1 | true | CC(C)(C)CC1CCCC1 | C1=CCN=C1 | 160.198 | 39.4215 | -0.4961 | 3 | 1 | 18 | 58.53 |
CC1COS(=O)(=O)C2CC12 | CC1COS(=O)(=O)C2CC12 | true | CC1CCC(C)(C)C2CC12 | O=S1(=O)OCCC2CC21 | 162.21 | 35.9308 | 0.371 | 3 | 0 | 20 | 43.37 |
CC1CC2OS(=O)(=O)C2O1 | CC1CC2OS(=O)(=O)C2O1 | true | CC1CC2CC(C)(C)C2C1 | O=S1(=O)OC2CCOC21 | 164.182 | 32.7448 | -0.1501 | 4 | 0 | 18 | 52.6 |
CN1C=CSC1=NCCN | Cn1ccsc1=NCCN | false | CCCCC1CCCC1C | N=c1[nH]ccs1 | 157.242 | 42.7744 | -0.054 | 4 | 1 | 21 | 43.31 |
CC1CN1C(=S)NC1CC1 | CC1CN1C(=S)NC1CC1 | true | CC(CC1CC1)C1CC1C | S=C(NC1CC1)N1CC1 | 156.254 | 44.9237 | 0.7274 | 1 | 1 | 22 | 15.04 |
CCCC1=C(CO)SC=N1 | CCCc1ncsc1CO | false | CCCC1CCCC1CC | c1cscn1 | 157.238 | 42.0318 | 1.5879 | 3 | 1 | 21 | 33.12 |
CC(=C)C(=O)C1=NSN=C1 | C=C(C)C(=O)c1cnsn1 | false | CC(C)C(C)C1CCCC1 | c1cnsn1 | 154.194 | 39.0535 | 1.2969 | 4 | 0 | 16 | 42.85 |
CC(=O)C(O)C1=CSC=N1 | CC(=O)C(O)c1cscn1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 157.194 | 37.7548 | 0.7655 | 4 | 1 | 17 | 50.19 |
NCC1CC(=O)N1C(N)=S | NCC1CC(=O)N1C(N)=S | true | CCC1CC(C)C1C(C)C | O=C1CCN1 | 159.214 | 41.0908 | -1.2104 | 3 | 2 | 19 | 72.35 |
NCC(CO)C1=NSC=C1 | NCC(CO)c1ccsn1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 158.226 | 40.9952 | 0.1777 | 4 | 2 | 20 | 59.14 |
COCC1=C(Cl)C=NN1C | COCc1c(Cl)cnn1C | false | CCCC1C(C)CCC1C | c1cn[nH]c1 | 160.604 | 38.931 | 1.2199 | 3 | 0 | 19 | 27.05 |
NC1=CC=C(CON=C)S1 | C=NOCc1ccc(N)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 156.21 | 43.0694 | 1.4625 | 4 | 1 | 18 | 47.61 |
NC1=C(CCO)SC=C1Cl | Nc1c(Cl)csc1CCO | false | CCCC1CCC(C)C1C | c1ccsc1 | 177.656 | 44.5312 | 1.5185 | 3 | 2 | 18 | 46.25 |
CC(N)C1=C(O)C=C(N)S1 | CC(N)c1sc(N)cc1O | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 158.226 | 42.9986 | 1.0556 | 4 | 3 | 20 | 72.27 |
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