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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C=COC1=C(SC=N1)C#C | C#Cc1scnc1OC=C | false | CCCC1CCCC1CC | c1cscn1 | 151.19 | 40.874 | 1.6467 | 3 | 0 | 15 | 22.12 |
NC12CC1NS(=O)(=O)OC2 | NC12COS(=O)(=O)NC1C2 | false | CC1(C)CCC2(C)CC2C1 | O=S1(=O)NC2CC2CO1 | 164.186 | 33.3309 | -1.6792 | 4 | 2 | 18 | 81.42 |
CC(=O)C1=NN=CS1(=O)=O | CC(=O)C1=NN=CS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)C=NN=C1 | 160.154 | 35.5278 | -0.6544 | 5 | 0 | 14 | 75.93 |
CC(C)C1=CCNC(=S)N1 | CC(C)C1=CCNC(=S)N1 | true | CC1CCCC(C(C)C)C1 | S=C1NC=CCN1 | 156.254 | 46.6574 | 1.004 | 1 | 2 | 22 | 24.06 |
COC=CC=CNC(N)=S | COC=CC=CNC(N)=S | true | CCCCCCCC(C)C | 158.226 | 45.2101 | 0.4934 | 2 | 2 | 20 | 47.28 | |
CNS(=O)(=O)CNC=NC | CN=CNCS(=O)(=O)NC | false | CCCCCC(C)(C)CC | 165.218 | 40.3982 | -1.2592 | 3 | 2 | 21 | 70.56 | |
COC1=C(C)C(Cl)=C(N)O1 | COc1oc(N)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | c1ccoc1 | 161.588 | 39.4194 | 1.83222 | 3 | 1 | 18 | 48.39 |
CC#CCCCS(C)(=O)=O | CC#CCCCS(C)(=O)=O | true | CCCCCCC(C)(C)C | 160.238 | 42.3948 | 0.8345 | 2 | 0 | 22 | 34.14 | |
C=CC1CCCNC(=S)N1 | C=CC1CCCNC(=S)N1 | true | CCC1CCCCC(C)C1 | S=C1NCCCCN1 | 156.254 | 46.9554 | 0.7989 | 1 | 2 | 22 | 24.06 |
C=CC1=NS(=O)(=O)C(=C)O1 | C=CC1=NS(=O)(=O)C(=C)O1 | true | CCC1CC(C)C(C)(C)C1 | C=C1OC=NS1(=O)=O | 159.166 | 36.7768 | 0.4021 | 3 | 0 | 15 | 55.73 |
NC(=N)C1=CCS(=O)(=O)C1 | N=C(N)C1=CCS(=O)(=O)C1 | false | CC(C)C1CCC(C)(C)C1 | O=S1(=O)CC=CC1 | 160.198 | 38.6509 | -0.72283 | 3 | 2 | 18 | 84.01 |
CNCC1=CC(Cl)=C(C)S1 | CNCc1cc(Cl)c(C)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 175.684 | 46.8297 | 2.42932 | 2 | 1 | 20 | 12.03 |
OCC1NCC2=C1C=NS2 | OCC1NCc2sncc21 | false | CCC1CCC2CCCC12 | c1nsc2c1CNC2 | 156.21 | 38.7805 | 0.2797 | 4 | 2 | 18 | 45.15 |
CC(C)(NC(=S)NN)C#C | C#CC(C)(C)NC(=S)NN | false | CCC(C)CC(C)(C)CC | 157.242 | 45.9688 | -0.264 | 2 | 3 | 21 | 50.08 | |
CC(C)N1SC=CC1=NN | CC(C)n1sccc1=NN | false | CCC1CCCC1C(C)C | N=c1ccs[nH]1 | 157.242 | 42.4444 | 0.9049 | 4 | 1 | 21 | 43.31 |
O=C1CC(NS1(=O)=O)C#C | C#CC1CC(=O)S(=O)(=O)N1 | false | CCC1CC(C)C(C)(C)C1 | O=C1CCNS1(=O)=O | 159.166 | 34.3005 | -1.1621 | 3 | 1 | 15 | 63.24 |
CC(N)C1=CN(C)C(=N)S1 | CC(N)c1cn(C)c(=N)s1 | false | CC(C)C1CC(C)C(C)C1 | N=c1[nH]ccs1 | 157.242 | 41.7471 | 0.58577 | 4 | 2 | 21 | 54.8 |
NC1=NSN(CC=C)C1=O | C=CCn1snc(N)c1=O | false | CCCC1CCC(C)C1C | O=c1cns[nH]1 | 157.198 | 40.9834 | 0.073 | 5 | 1 | 17 | 60.91 |
NCC1C2CONC(=S)N12 | NCC1C2CONC(=S)N12 | true | CCC1C2CCCC(C)C12 | S=C1NOCC2CN12 | 159.214 | 40.1551 | -1.1824 | 3 | 2 | 19 | 50.29 |
C=CC1CC2=C(C1)C=CS2 | C=CC1Cc2ccsc2C1 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)CCC2 | 150.246 | 45.414 | 2.6489 | 1 | 0 | 20 | 0 |
O=S(=O)(C=CN1CC1)C#N | N#CS(=O)(=O)C=CN1CC1 | false | CCC(C)(C)CCC1CC1 | C1CN1 | 158.182 | 35.2458 | -0.33092 | 4 | 0 | 16 | 60.94 |
O=S1(=O)OC2C3CC3CC12 | O=S1(=O)OC2C3CC3CC21 | false | CC1(C)CC2C3CC3CC21 | O=S1(=O)OC2C3CC3CC21 | 160.194 | 33.7948 | 0.1234 | 3 | 0 | 18 | 43.37 |
NS(=O)(=O)N1C=CCC1=O | NS(=O)(=O)N1C=CCC1=O | true | CC1CCCC1C(C)(C)C | O=C1CC=CN1 | 162.17 | 33.7102 | -1.0641 | 3 | 1 | 16 | 80.47 |
NS(=O)(=O)NC(C#C)C#N | C#CC(C#N)NS(N)(=O)=O | false | CCC(CC)CC(C)(C)C | 159.17 | 34.4769 | -1.69512 | 3 | 2 | 15 | 95.98 | |
CCCCN1SC=NC1=N | CCCCn1scnc1=N | false | CCCCC1CCCC1C | N=c1ncs[nH]1 | 157.242 | 40.8667 | 1.22417 | 4 | 1 | 21 | 41.67 |
CCONC(=S)NN=CC | CC=NNC(=S)NOCC | false | CCCCC(C)CCCC | 161.23 | 44.6614 | 0.4077 | 3 | 2 | 21 | 45.65 | |
CC(=O)C1OC1S(C)(=O)=O | CC(=O)C1OC1S(C)(=O)=O | true | CC(C)C1CC1C(C)(C)C | C1CO1 | 164.182 | 34.1858 | -0.6551 | 4 | 0 | 18 | 63.74 |
O=COC1=CSC(=N1)C#C | C#Cc1nc(OC=O)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 153.162 | 36.741 | 0.6596 | 4 | 0 | 13 | 39.19 |
OCC1CC2NC1S2(=O)=O | O=S1(=O)C2CC(CO)C1N2 | false | CCC1CC2CC1C2(C)C | O=S1(=O)C2CCC1N2 | 163.198 | 34.8243 | -1.3312 | 4 | 2 | 19 | 66.4 |
CN=C1NC(=O)SN1C=C | C=Cn1sc(=O)[nH]c1=NC | false | CCC1CC(C)CC1CC | N=c1[nH]sc(=O)[nH]1 | 157.198 | 40.8037 | -0.1311 | 4 | 1 | 17 | 50.15 |
CC1=C2C=CCN2SC1=O | Cc1c2n(sc1=O)CC=C2 | false | CC1CC2CCCC2C1C | O=c1cc2n(s1)CC=C2 | 153.206 | 42.35 | 1.24502 | 3 | 0 | 17 | 22 |
OCCNC(=S)NC1CC1 | OCCNC(=S)NC1CC1 | true | CCCCC(C)CC1CC1 | C1CC1 | 160.242 | 43.8442 | -0.3948 | 2 | 3 | 22 | 44.29 |
O=CC1CS(=O)(=O)CCN1 | O=CC1CS(=O)(=O)CCN1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCNCC1 | 163.198 | 36.5085 | -1.4281 | 4 | 1 | 19 | 63.24 |
CCC#CC(=O)NC(N)=S | CCC#CC(=O)NC(N)=S | true | CCCCC(C)CC(C)C | 156.21 | 42.9951 | -0.2404 | 2 | 2 | 18 | 55.12 | |
C#CC1OC1C1=CN=NS1 | C#CC1OC1c1cnns1 | false | CCC1CC1C1CCCC1 | c1nnsc1C1CO1 | 152.178 | 36.356 | 0.6112 | 4 | 0 | 14 | 38.31 |
CC(=C)CCC1=NN=CS1 | C=C(C)CCc1nncs1 | false | CC(C)CCC1CCCC1 | c1nncs1 | 154.238 | 43.044 | 2.0468 | 3 | 0 | 20 | 25.78 |
CC1=CSN=C1N1CCC1 | Cc1csnc1N1CCC1 | false | CC1CCCC1C1CCC1 | c1cc(N2CCC2)ns1 | 154.238 | 43.681 | 1.66162 | 3 | 0 | 20 | 16.13 |
CC#CCC1=NC(=N)SN1 | CC#CCc1nc(=N)s[nH]1 | false | CCCCC1CCC(C)C1 | N=c1nc[nH]s1 | 153.21 | 39.4734 | 0.51647 | 3 | 2 | 17 | 52.53 |
CCC1(CNC(N)=S)CO1 | CCC1(CNC(N)=S)CO1 | true | CCC1(CCC(C)C)CC1 | C1CO1 | 160.242 | 43.7621 | -0.0014 | 2 | 2 | 22 | 50.58 |
CC(=O)CC1=CSC(=O)N1 | CC(=O)Cc1csc(=O)[nH]1 | false | CC(C)CC1CCC(C)C1 | O=c1[nH]ccs1 | 157.194 | 39.3247 | 0.5679 | 3 | 1 | 17 | 49.93 |
CC1=C(SC(N)=C1)C1CN1 | Cc1cc(N)sc1C1CN1 | false | CC1CC(C)C(C2CC2)C1 | c1csc(C2CN2)c1 | 154.238 | 44.2121 | 1.28302 | 3 | 2 | 20 | 47.96 |
COC(=C)NC(=S)N(C)N | C=C(NC(=S)N(C)N)OC | false | CCC(C)CC(C)C(C)C | 161.23 | 43.8331 | -0.216 | 3 | 2 | 21 | 50.52 | |
CC1=C(Cl)C(CO)=C(C)O1 | Cc1oc(C)c(CO)c1Cl | false | CCC1C(C)CC(C)C1C | c1ccoc1 | 160.6 | 39.1148 | 2.04214 | 2 | 1 | 19 | 33.37 |
COCC1=CN=C(S1)C=O | COCc1cnc(C=O)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.194 | 38.2145 | 1.102 | 4 | 0 | 17 | 39.19 |
CNS(=O)(=O)C1CN(C)C1 | CNS(=O)(=O)C1CN(C)C1 | true | CCC(C)(C)C1CC(C)C1 | C1CNC1 | 164.23 | 39.2645 | -1.1504 | 3 | 1 | 22 | 49.41 |
CC1=C(CCC=O)SC=N1 | Cc1ncsc1CCC=O | false | CCCCC1CCCC1C | c1cscn1 | 155.222 | 41.236 | 1.58302 | 3 | 0 | 19 | 29.96 |
CC(C)C=C(C)S(C)(=O)=O | CC(=CC(C)C)S(C)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 162.254 | 43.4388 | 1.5908 | 2 | 0 | 24 | 34.14 | |
CNN1C2CC2OS1(=O)=O | CNN1C2CC2OS1(=O)=O | true | CCC1C2CC2CC1(C)C | O=S1(=O)NC2CC2O1 | 164.186 | 33.0965 | -1.1613 | 4 | 1 | 18 | 58.64 |
CNN1C(C)CN(O)C1=S | CNN1C(=S)N(O)CC1C | false | CCC1C(C)CC(C)C1C | S=C1NCCN1 | 161.23 | 41.4512 | -0.199 | 3 | 2 | 21 | 38.74 |
CC1NC1C1=C(Cl)C=NO1 | CC1NC1c1oncc1Cl | false | CC1CCCC1C1CC1C | c1cc(C2CN2)on1 | 158.588 | 36.8517 | 1.3608 | 3 | 1 | 17 | 47.97 |
CCC1=CC=CN1C(N)=S | CCc1cccn1C(N)=S | false | CCC1CCCC1C(C)C | c1cc[nH]c1 | 154.238 | 45.9934 | 1.1422 | 2 | 1 | 20 | 30.95 |
CN1C=CNC(=S)NC1=O | CN1C=CNC(=S)NC1=O | true | CC1CCCC(C)C(C)C1 | O=C1NC=CNC(=S)N1 | 157.198 | 41.1684 | -0.0129 | 2 | 2 | 17 | 44.37 |
C=C1NC(=N)C(=O)S1(=O)=O | C=C1NC(=N)C(=O)S1(=O)=O | true | CC1CC(C)C(C)(C)C1C | C=C1NC(=N)C(=O)S1(=O)=O | 160.154 | 33.9292 | -1.02053 | 4 | 2 | 14 | 87.09 |
CCC=COS(=O)(=O)C#N | CCC=COS(=O)(=O)C#N | true | CCCCCC(C)(C)CC | 161.182 | 35.0488 | 0.73758 | 4 | 0 | 17 | 67.16 | |
CC1C(CC=O)CS1(=O)=O | CC1C(CC=O)CS1(=O)=O | true | CCCC1CC(C)(C)C1C | O=S1(=O)CCC1 | 162.21 | 37.4198 | 0.0085 | 3 | 0 | 20 | 51.21 |
NCCC(N)C1=CSC=C1 | NCCC(N)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 156.254 | 44.9188 | 1.0967 | 3 | 2 | 22 | 52.04 |
CC1C(C)(O)COS1(=O)=O | CC1C(C)(O)COS1(=O)=O | true | CC1C(C)(C)CCC1(C)C | O=S1(=O)CCCO1 | 166.198 | 34.9576 | -0.5141 | 4 | 1 | 20 | 63.6 |
S1C=NC=C1C1C=CC=C1 | C1=CC(c2cncs2)C=C1 | false | C1CCC(C2CCCC2)C1 | C1=CC(c2cncs2)C=C1 | 149.218 | 43.135 | 2.3527 | 2 | 0 | 17 | 12.89 |
CN(C1CC1)S(=O)(=O)C=C | C=CS(=O)(=O)N(C)C1CC1 | false | CCC(C)(C)C(C)C1CC1 | C1CC1 | 161.226 | 39.9018 | 0.5539 | 2 | 0 | 21 | 37.38 |
CCC=CS(=O)(=O)C(O)=O | CCC=CS(=O)(=O)C(=O)O | false | CCCCC(C)(C)C(C)C | 164.182 | 36.3756 | 1.0029 | 3 | 1 | 18 | 71.44 | |
CCNC(=S)NC(=N)OC | CCNC(=S)NC(=N)OC | true | CCCC(C)CC(C)CC | 161.23 | 44.1461 | 0.05157 | 3 | 3 | 21 | 57.14 | |
CC=CN1N=CC(Cl)=C1C | CC=Cn1ncc(Cl)c1C | false | CCCC1CCC(C)C1C | c1cn[nH]c1 | 156.616 | 42.978 | 2.33552 | 2 | 0 | 19 | 17.82 |
CC1C(C)=C(C)CS1(=O)=O | CC1=C(C)C(C)S(=O)(=O)C1 | false | CC1CC(C)(C)C(C)C1C | O=S1(=O)CC=CC1 | 160.238 | 41.6228 | 1.1397 | 2 | 0 | 22 | 34.14 |
NCC(=C)C1=NSC(O)=C1 | C=C(CN)c1cc(O)sn1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 156.21 | 41.8672 | 0.8206 | 4 | 2 | 18 | 59.14 |
CN1N=C(C)C(Cl)=CC1=N | Cc1nn(C)c(=N)cc1Cl | false | CC1CC(C)C(C)CC1C | N=c1cccn[nH]1 | 157.604 | 38.8097 | 0.86139 | 3 | 1 | 18 | 41.67 |
CC(O)CNC1=CN=NS1 | CC(O)CNc1cnns1 | false | CC(C)CCC1CCCC1 | c1csnn1 | 159.214 | 40.0795 | 0.3308 | 5 | 2 | 19 | 58.04 |
CC1(OCS1(=O)=O)C1CC1 | CC1(C2CC2)OCS1(=O)=O | false | CC1(C)CCC1(C)C1CC1 | O=S1(=O)COC1C1CC1 | 162.21 | 36.0008 | 0.5151 | 3 | 0 | 20 | 43.37 |
O=CC1=NSC2=C1C=CS2 | O=Cc1nsc2sccc12 | false | CCC1CCC2CCCC12 | c1cc2cnsc2s1 | 169.23 | 42.8845 | 2.1703 | 4 | 0 | 13 | 29.96 |
N=C1NC(=S)NC1=CC#N | N#CC=C1NC(=S)NC1=N | false | CCCC1CC(C)CC1C | C=C1NC(=S)NC1=N | 152.182 | 40.2921 | -0.15115 | 3 | 3 | 14 | 71.7 |
CC1=C(C)C(N)=C(S1)C#C | C#Cc1sc(C)c(C)c1N | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 151.234 | 46.1404 | 1.92844 | 2 | 1 | 19 | 26.02 |
O=CC=C1CS(=O)(=O)C=C1 | O=CC=C1C=CS(=O)(=O)C1 | false | CCCC1CCC(C)(C)C1 | C=C1C=CS(=O)(=O)C1 | 158.178 | 37.0738 | 0.0538 | 3 | 0 | 16 | 51.21 |
NC1CCC1CS(N)(=O)=O | NC1CCC1CS(N)(=O)=O | true | CC1CCC1CC(C)(C)C | C1CCC1 | 164.23 | 38.6736 | -0.9878 | 3 | 2 | 22 | 86.18 |
S=C1NCC2(CC2)CNN1 | S=C1NCC2(CC2)CNN1 | true | CC1CCCC2(CC1)CC2 | S=C1NCC2(CC2)CNN1 | 157.242 | 43.4061 | -0.2511 | 2 | 3 | 21 | 36.09 |
CCOS(=O)(=O)CC#CC | CC#CCS(=O)(=O)OCC | false | CCCCC(C)(C)CCC | 162.21 | 38.8628 | 0.376 | 3 | 0 | 20 | 43.37 | |
C=C1OCCC2=C1SC=C2 | C=C1OCCc2ccsc21 | false | CC1CCCC2CCCC12 | C=C1OCCc2ccsc21 | 152.218 | 43.009 | 2.2915 | 2 | 0 | 18 | 9.23 |
C=CC=C1COS(=O)(=O)N1 | C=CC=C1COS(=O)(=O)N1 | true | CCCC1CCC(C)(C)C1 | C=C1COS(=O)(=O)N1 | 161.182 | 36.2875 | -0.0791 | 3 | 1 | 17 | 55.4 |
COC1=C(NSC1=O)C#C | C#Cc1[nH]sc(=O)c1OC | false | CCC1CCC(C)C1CC | O=c1cc[nH]s1 | 155.178 | 39.4267 | 0.4263 | 3 | 1 | 15 | 42.09 |
CC1=CC2=C(N)SC=C2O1 | Cc1cc2c(N)scc2o1 | false | CC1CC2CCC(C)C2C1 | c1cc2cscc2o1 | 153.206 | 43.2404 | 2.38492 | 3 | 1 | 17 | 39.16 |
CCN1C=CCNS1(=O)=O | CCN1C=CCNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)NC=CCN1 | 162.214 | 38.4425 | -0.33 | 2 | 1 | 20 | 49.41 |
CC=C(CCO)NC(N)=S | CC=C(CCO)NC(N)=S | true | CCCC(CC)CC(C)C | 160.242 | 45.3809 | 0.1058 | 2 | 3 | 22 | 58.28 | |
CC(C)NCC1=CSN=C1 | CC(C)NCc1cnsc1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 156.254 | 44.0897 | 1.6411 | 3 | 1 | 22 | 24.92 |
CNS(=O)(=O)CC=NOC | CNS(=O)(=O)CC=NOC | true | CCCCCC(C)(C)CC | 166.202 | 38.3475 | -0.8322 | 4 | 1 | 20 | 67.76 | |
CC(O)C1=NSC=C1C=C | C=Cc1csnc1C(C)O | false | CCC1CCCC1C(C)C | c1cnsc1 | 155.222 | 42.8388 | 1.8394 | 3 | 1 | 19 | 33.12 |
CCNC(=S)N(C=C)C=O | C=CN(C=O)C(=S)NCC | false | CCCC(C)C(CC)CC | 158.226 | 44.3747 | 0.4827 | 2 | 1 | 20 | 32.34 | |
ClC1=C2CC=CCN2C=C1 | Clc1ccn2c1CC=CC2 | false | CC1CCC2CCCCC12 | C1=CCn2cccc2C1 | 153.612 | 42.286 | 2.2538 | 1 | 0 | 18 | 4.93 |
CC1CC(=C)C(C)S1(=O)=O | C=C1CC(C)S(=O)(=O)C1C | false | CC1CC(C)C(C)(C)C1C | C=C1CCS(=O)(=O)C1 | 160.238 | 41.6008 | 1.1381 | 2 | 0 | 22 | 34.14 |
CS(=O)(=O)C(=C)C#CCO | C=C(C#CCO)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 160.194 | 38.8456 | -0.4596 | 3 | 1 | 18 | 54.37 | |
O=S1(=O)NCC2CCC1O2 | O=S1(=O)NCC2CCC1O2 | true | CC1(C)CCC2CCC1C2 | O=S1(=O)NCC2CCC1O2 | 163.198 | 34.8175 | -0.5755 | 3 | 1 | 19 | 55.4 |
CCN(CC=CC)C(N)=S | CC=CCN(CC)C(N)=S | false | CCCCC(CC)C(C)C | 158.27 | 48.8464 | 1.128 | 1 | 1 | 24 | 29.26 | |
C=CC12CS(=O)(=O)CC1O2 | C=CC12CS(=O)(=O)CC1O2 | true | CCC12CC1CC(C)(C)C2 | O=S1(=O)CC2OC2C1 | 160.194 | 36.4548 | -0.2616 | 3 | 0 | 18 | 46.67 |
CCC1=C(C=C)C(=O)NS1 | C=Cc1c(CC)s[nH]c1=O | false | CCC1CCC(C)C1CC | O=c1ccs[nH]1 | 155.222 | 44.4087 | 1.6418 | 2 | 1 | 19 | 32.86 |
CC(C)CS(=O)(=O)C1CN1 | CC(C)CS(=O)(=O)C1CN1 | true | CC(C)CC(C)(C)C1CC1 | C1CN1 | 163.242 | 40.4155 | -0.0135 | 3 | 1 | 23 | 56.08 |
NS(=O)(=O)C=C1CCC=C1 | NS(=O)(=O)C=C1C=CCC1 | false | CC(C)(C)CC1CCCC1 | C=C1C=CCC1 | 159.21 | 39.5642 | 0.5088 | 2 | 1 | 19 | 60.16 |
CCC1OC2=CSC=C2O1 | CCC1Oc2cscc2O1 | false | CCC1CC2CCCC2C1 | c1scc2c1OCO2 | 156.206 | 39.654 | 2.2554 | 3 | 0 | 18 | 18.46 |
CN=CN(C(C)=C)C(N)=S | C=C(C)N(C=NC)C(N)=S | false | CCCC(C(C)C)C(C)C | 157.242 | 47.8544 | 0.7237 | 2 | 1 | 21 | 41.62 | |
CNC(=N)C1=C(N)C=CS1 | CNC(=N)c1sccc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 155.226 | 44.6198 | 0.87507 | 3 | 3 | 19 | 61.9 |
COCC=CC1=NN=NS1 | COCC=Cc1nnns1 | false | CCCCCC1CCCC1 | c1nnns1 | 157.198 | 38.614 | 0.5927 | 5 | 0 | 17 | 47.9 |
CCC(=O)C1=NC=C(O)S1 | CCC(=O)c1ncc(O)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.194 | 38.4003 | 1.4414 | 4 | 1 | 17 | 50.19 |
O=C1CS(=O)(=O)C2COC12 | O=C1CS(=O)(=O)C2COC12 | true | CC1CC(C)(C)C2CCC12 | O=C1CS(=O)(=O)C2COC12 | 162.166 | 32.3218 | -1.2487 | 4 | 0 | 16 | 60.44 |
CS(=O)(=O)N=C1C=CC=N1 | CS(=O)(=O)N=C1C=CC=N1 | true | CC(C)(C)CC1CCCC1 | N=C1C=CC=N1 | 158.182 | 39.9108 | -0.0149 | 2 | 0 | 16 | 58.86 |
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