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=CC(=C)OC1=NSC=C1 | C=CC(=C)Oc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 153.206 | 42.079 | 2.2216 | 3 | 0 | 17 | 22.12 |
NN1C=CC2=C(N)SC=C12 | Nc1scc2c1ccn2N | false | CC1CCC2C(C)CCC12 | c1cc2cscc2[nH]1 | 153.21 | 44.3778 | 0.9988 | 4 | 2 | 17 | 56.97 |
CC12OC1CNCS2(=O)=O | CC12OC1CNCS2(=O)=O | true | CC1(C)CCCC2CC21C | O=S1(=O)CNCC2OC21 | 163.198 | 35.0675 | -0.9231 | 4 | 1 | 19 | 58.7 |
O=S1(=O)CCC(CN1)C#C | C#CC1CCS(=O)(=O)NC1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)CCCCN1 | 159.21 | 38.7295 | -0.4411 | 2 | 1 | 19 | 46.17 |
CC1=CC(O)=C2N=CSN12 | Cc1cc(O)c2ncsn12 | false | CC1CC(C)C2CCCC12 | c1cc2ncsn2c1 | 154.194 | 39.4708 | 1.40982 | 4 | 1 | 16 | 37.53 |
CC1C2CNNS(=O)(=O)N12 | CC1C2CNNS(=O)(=O)N12 | true | CC1C2CCCC(C)(C)C12 | O=S1(=O)NNCC2CN21 | 163.202 | 35.1472 | -1.5883 | 3 | 2 | 19 | 61.21 |
CCC(C)C1NCS1(=O)=O | CCC(C)C1NCS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CNC1 | 163.242 | 40.1655 | 0.3341 | 3 | 1 | 23 | 46.17 |
NC1=CSC2=C1C(Cl)=CN2 | Nc1csc2[nH]cc(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2ccsc2[nH]1 | 172.64 | 45.5981 | 2.465 | 2 | 2 | 15 | 41.81 |
CN1CC2=C(Cl)C=CN=C12 | CN1Cc2c(Cl)ccnc21 | false | CC1CC2C(C)CCCC12 | c1cnc2c(c1)CN2 | 154.6 | 41.354 | 1.6848 | 2 | 0 | 17 | 16.13 |
NC1=C(O)SC(=C1)C1CO1 | Nc1cc(C2CO2)sc1O | false | CC1CC(C2CC2)CC1C | c1csc(C2CO2)c1 | 157.194 | 39.0892 | 1.1072 | 4 | 2 | 17 | 58.78 |
NCCNC(=S)NCC#C | C#CCNC(=S)NCCN | false | CCCCC(C)CCCC | 157.242 | 46.4908 | -0.9576 | 2 | 3 | 21 | 50.08 | |
CC1(CN)C=NOS1(=O)=O | CC1(CN)C=NOS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CC=NO1 | 164.186 | 35.9562 | -0.9504 | 5 | 1 | 18 | 81.75 |
O=CC=CNC1=CSC=N1 | O=CC=CNc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 154.194 | 40.9407 | 1.2676 | 4 | 1 | 16 | 41.99 |
NCC=CNS(=O)(=O)CO | NCC=CNS(=O)(=O)CO | true | CCCCCC(C)(C)CC | 166.202 | 37.3357 | -1.672 | 4 | 3 | 20 | 92.42 | |
CC1=NSC(NCC=O)=N1 | Cc1nsc(NCC=O)n1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 157.198 | 39.1997 | 0.45732 | 5 | 1 | 17 | 54.88 |
CC1=CNC2=CSC(=O)N12 | Cc1c[nH]c2csc(=O)n12 | false | CC1CCC2CCC(C)C12 | O=c1scc2[nH]ccn12 | 154.194 | 40.6317 | 0.99752 | 3 | 1 | 16 | 37.27 |
NC(=S)N1CC2NCCC12 | NC(=S)N1CC2NCCC21 | false | CC(C)C1CC2CCCC21 | C1CC2NCC2N1 | 157.242 | 43.6871 | -0.7239 | 2 | 2 | 21 | 41.29 |
CC1=CC(NC1)S(O)(=O)=O | CC1=CC(S(=O)(=O)O)NC1 | false | CC1CCC(C(C)(C)C)C1 | C1=CCNC1 | 163.198 | 37.0963 | -0.2502 | 3 | 2 | 19 | 66.4 |
CCOCC1=C(C)N=NS1 | CCOCc1snnc1C | false | CCCCC1CCCC1C | c1csnn1 | 158.226 | 39.976 | 1.38302 | 4 | 0 | 20 | 35.01 |
OCCS(=O)(=O)C(=C)CO | C=C(CO)S(=O)(=O)CCO | false | CCCC(C)(C)C(C)CC | 166.198 | 37.0984 | -1.1005 | 4 | 2 | 20 | 74.6 | |
CC1=NC2=C(C=NS2)C1=C | C=C1C(C)=Nc2sncc21 | false | CC1CC2CCCC2C1C | C=C1C=Nc2sncc21 | 150.206 | 43.917 | 2.2623 | 3 | 0 | 16 | 25.25 |
CC1C(O)S(=O)(=O)NC1=C | C=C1NS(=O)(=O)C(O)C1C | false | CC1CC(C)(C)C(C)C1C | C=C1CCS(=O)(=O)N1 | 163.198 | 36.3663 | -0.6124 | 3 | 2 | 19 | 66.4 |
CC=C(C)NS(=O)(=O)C#N | CC=C(C)NS(=O)(=O)C#N | true | CCC(C)CC(C)(C)CC | 160.198 | 37.0995 | 0.31058 | 3 | 1 | 18 | 69.96 | |
CCCOS(=O)(=O)CC=O | CCCOS(=O)(=O)CC=O | true | CCCCC(C)(C)CCC | 166.198 | 36.0938 | -0.0583 | 4 | 0 | 20 | 60.44 | |
C=CC1=CSC2=C1CNC2 | C=Cc1csc2c1CNC2 | false | CCC1CCC2CCCC12 | c1cc2c(s1)CNC2 | 151.234 | 44.9537 | 1.9943 | 2 | 1 | 19 | 12.03 |
CNC(=S)N1CC1C#CC | CC#CC1CN1C(=S)NC | false | CCCC1CC1C(C)CC | C1CN1 | 154.238 | 45.6017 | 0.1982 | 1 | 1 | 20 | 15.04 |
NC1=CC(=O)C2=C1SN=N2 | NC1=CC(=O)c2nnsc21 | false | CC1CC(C)C2CCCC12 | O=C1C=Cc2snnc21 | 153.166 | 36.4039 | 0.034 | 5 | 1 | 13 | 68.87 |
OCC1CN1C1=CN=CS1 | OCC1CN1c1cncs1 | false | CCC1CC1C1CCCC1 | c1ncc(N2CC2)s1 | 156.21 | 40.3338 | 0.324 | 4 | 1 | 18 | 36.13 |
NC(=N)C1=NC=C(S1)C#C | C#Cc1cnc(C(=N)N)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 151.194 | 41.0651 | 0.40847 | 3 | 2 | 15 | 62.76 |
NC1=C(SC=C1O)C1CC1 | Nc1c(O)csc1C1CC1 | false | CC1CCC(C2CC2)C1C | c1csc(C2CC2)c1 | 155.222 | 42.3712 | 1.9133 | 3 | 2 | 19 | 46.25 |
ClC1=C(NC=C1)ONC=N | N=CNOc1[nH]ccc1Cl | false | CCCCC1CCCC1C | c1cc[nH]c1 | 159.576 | 38.3501 | 1.15857 | 2 | 3 | 16 | 60.9 |
CCC1OCC2=C1SC=C2 | CCC1OCc2ccsc21 | false | CCC1CCC2CCCC12 | c1cc2c(s1)COC2 | 154.234 | 42.14 | 2.7294 | 2 | 0 | 20 | 9.23 |
CC1=NC(=N)N(CCO)S1 | Cc1nc(=N)n(CCO)s1 | false | CCCC1CC(C)CC1C | N=c1ncs[nH]1 | 159.214 | 37.7815 | -0.27521 | 5 | 2 | 19 | 61.9 |
CCC1=NC=C2SN=CN12 | CCc1ncc2sncn12 | false | CCC1CCC2CCCC12 | c1ncn2cnsc12 | 153.21 | 40.242 | 1.3532 | 4 | 0 | 17 | 30.19 |
CS(=O)(=O)N1OCCC1=C | C=C1CCON1S(C)(=O)=O | false | CC1CCCC1C(C)(C)C | C=C1CCON1 | 163.198 | 36.3918 | 0.097 | 3 | 0 | 19 | 46.61 |
NC(=O)C#CCNC(N)=S | NC(=O)C#CCNC(N)=S | true | CC(C)CCCCC(C)C | 157.198 | 41.7585 | -1.6917 | 2 | 3 | 17 | 81.14 | |
CC1=NC2=CC(Cl)=CN2N1 | Cc1nc2cc(Cl)cn2[nH]1 | false | CC1CC2CC(C)CC2C1 | c1cc2nc[nH]n2c1 | 155.588 | 39.2897 | 1.62422 | 2 | 1 | 16 | 33.09 |
NS(=O)(=O)C(=CC#C)C#N | C#CC=C(C#N)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 156.166 | 35.6362 | -0.68442 | 3 | 1 | 14 | 83.95 | |
NC(=N)CS(=O)(=O)OC=C | C=COS(=O)(=O)CC(=N)N | false | CCCC(C)(C)CC(C)C | 164.186 | 36.9829 | -0.58773 | 4 | 2 | 18 | 93.24 | |
C#CCCOC1=CC=NS1 | C#CCCOc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 153.206 | 41.059 | 1.5452 | 3 | 0 | 17 | 22.12 |
O=S1(=O)CC2CN2C=NN1 | O=S1(=O)CC2CN2C=NN1 | true | CC1(C)CCCC2CC2C1 | O=S1(=O)CC2CN2C=NN1 | 161.186 | 35.9085 | -1.4531 | 4 | 1 | 17 | 61.54 |
CNC1(CO)CS(=O)(=O)C1 | CNC1(CO)CS(=O)(=O)C1 | true | CCC1(CC)CC(C)(C)C1 | O=S1(=O)CCC1 | 165.214 | 37.5303 | -1.6347 | 4 | 2 | 21 | 66.4 |
CNC1CN2C=C(Cl)C=C12 | CNC1Cn2cc(Cl)cc21 | false | CCC1CC2CC(C)CC12 | c1cc2n(c1)CC2 | 156.616 | 41.2427 | 1.4156 | 2 | 1 | 19 | 16.96 |
COC1=C(Cl)C(C)=C(C)S1 | COc1sc(C)c(C)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 176.668 | 45.355 | 3.02694 | 2 | 0 | 19 | 9.23 |
ON1C(CCS1(=O)=O)C#C | C#CC1CCS(=O)(=O)N1O | false | CCC1CCC(C)(C)C1C | O=S1(=O)CCCN1 | 161.182 | 34.6503 | -0.5871 | 3 | 1 | 17 | 57.61 |
CC1=C(CC2CN2)N=NS1 | Cc1snnc1CC1CN1 | false | CC1CCCC1CC1CC1 | c1snnc1CC1CN1 | 155.226 | 40.1407 | 0.36082 | 4 | 1 | 19 | 47.72 |
CC(=CS(=O)(=O)NO)C#C | C#CC(C)=CS(=O)(=O)NO | false | CCC(C)CC(C)(C)CC | 161.182 | 36.432 | -0.168 | 3 | 2 | 17 | 66.4 | |
CS(=O)(=O)N1C=CC(N)=C1 | CS(=O)(=O)n1ccc(N)c1 | false | CC1CCC(C(C)(C)C)C1 | c1cc[nH]c1 | 160.198 | 39.0862 | -0.122 | 4 | 1 | 18 | 65.09 |
OC1CC2=NSC(O)=C2C1 | Oc1snc2c1CC(O)C2 | false | CC1CC2CCC(C)C2C1 | c1snc2c1CCC2 | 157.194 | 37.1936 | 0.3082 | 4 | 2 | 17 | 53.35 |
NC(=S)N1CC(=O)C1C#C | C#CC1C(=O)CN1C(N)=S | false | CCC1C(C)CC1C(C)C | O=C1CNC1 | 154.194 | 41.1194 | -0.8835 | 2 | 1 | 16 | 46.33 |
OS(=O)(=O)C1N=CN2CC12 | O=S(=O)(O)C1N=CN2CC12 | false | CC(C)(C)C1CCC2CC21 | C1=NCC2CN12 | 162.17 | 34.3226 | -1.0736 | 4 | 1 | 16 | 69.74 |
CC1=C2C(O)CC2=C(O)S1 | Cc1sc(O)c2c1C(O)C2 | false | CC1CC(C)C2C(C)CC12 | c1scc2c1CC2 | 156.206 | 39.3846 | 1.35162 | 3 | 2 | 18 | 40.46 |
CC1COC2CS(=O)(=O)C12 | CC1COC2CS(=O)(=O)C12 | true | CC1CCC2CC(C)(C)C12 | O=S1(=O)CC2OCCC21 | 162.21 | 36.4788 | -0.1817 | 3 | 0 | 20 | 43.37 |
CCN1OC=NN(C)C1=S | CCN1OC=NN(C)C1=S | true | CCC1CCCC(C)C1C | S=C1NN=CON1 | 159.214 | 42.318 | 0.4135 | 3 | 0 | 19 | 28.07 |
CC=CS(=O)(=O)C1CC1C | CC=CS(=O)(=O)C1CC1C | true | CCCC(C)(C)C1CC1C | C1CC1 | 160.238 | 41.3028 | 1.3432 | 2 | 0 | 22 | 34.14 |
CC12OC1CN(N)S2(=O)=O | CC12OC1CN(N)S2(=O)=O | true | CC1CC2CC2(C)C1(C)C | O=S1(=O)NCC2OC21 | 164.186 | 33.0912 | -1.3795 | 4 | 1 | 18 | 75.93 |
CCCCC1CS(=O)(=O)O1 | CCCCC1CS(=O)(=O)O1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCO1 | 164.226 | 38.1848 | 0.9052 | 3 | 0 | 22 | 43.37 |
CC1=NC2=C(S1)N(N)C=C2 | Cc1nc2ccn(N)c2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2ncsc2[nH]1 | 153.21 | 42.4974 | 1.12002 | 4 | 1 | 17 | 43.84 |
N=C1CC2=C(CN1)C=NS2 | N=C1Cc2sncc2CN1 | false | CC1CCC2CCCC2C1 | N=C1Cc2sncc2CN1 | 153.21 | 40.3844 | 0.76607 | 3 | 2 | 17 | 48.77 |
CCC1=NS(=O)(=O)NC1=N | CCC1=NS(=O)(=O)NC1=N | true | CCC1CC(C)(C)CC1C | N=C1C=NS(=O)(=O)N1 | 161.186 | 37.5082 | -0.33733 | 3 | 2 | 17 | 82.38 |
CC1C(O)CC2=C1SC=C2 | CC1c2sccc2CC1O | false | CC1CC2CCCC2C1C | c1cc2c(s1)CCC2 | 154.234 | 42.4448 | 1.7686 | 2 | 1 | 20 | 20.23 |
CCC(=C)NC(=S)NC=N | C=C(CC)NC(=S)NC=N | false | CCCC(C)CC(C)CC | 157.242 | 47.0841 | 0.98127 | 2 | 3 | 21 | 47.91 | |
NC(=S)N1CCC(N1)C=O | NC(=S)N1CCC(C=O)N1 | false | CCC1CCC(C(C)C)C1 | C1CNNC1 | 159.214 | 41.0961 | -0.9922 | 3 | 2 | 19 | 58.36 |
CN1C=CC(Cl)=C1N1CC1 | Cn1ccc(Cl)c1N1CC1 | false | CC1CCC(C)C1C1CC1 | c1c[nH]c(N2CC2)c1 | 156.616 | 42.636 | 1.4985 | 2 | 0 | 19 | 7.94 |
CCC(=CC)S(=O)(=O)C#N | CC=C(CC)S(=O)(=O)C#N | false | CCC(CC)C(C)(C)CC | 159.21 | 38.5808 | 1.19608 | 3 | 0 | 19 | 57.93 | |
CCCC1=C(Cl)C=C(C)S1 | CCCc1sc(C)cc1Cl | false | CCCC1CC(C)CC1C | c1ccsc1 | 174.696 | 48.061 | 3.66242 | 1 | 0 | 21 | 0 |
ClC1=COC(OCC=C)=C1 | C=CCOc1cc(Cl)co1 | false | CCCCC1CCC(C)C1 | c1ccoc1 | 158.584 | 39.41 | 2.4978 | 2 | 0 | 17 | 22.37 |
CC1=CN=C(C=C)S1(=O)=O | C=CC1=NC=C(C)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=S1(=O)C=CN=C1 | 157.194 | 40.3088 | 0.8606 | 3 | 0 | 17 | 46.5 |
C=C1OCC2CC1S2(=O)=O | C=C1OCC2CC1S2(=O)=O | true | CC1CCC2CC1C2(C)C | C=C1OCC2CC1S2(=O)=O | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 43.37 |
S1C=CC(=N1)C1C=CC=C1 | C1=CC(c2ccsn2)C=C1 | false | C1CCC(C2CCCC2)C1 | C1=CC(c2ccsn2)C=C1 | 149.218 | 43.135 | 2.3527 | 2 | 0 | 17 | 12.89 |
NN=C1NC(C#C)=C(O)S1 | C#Cc1[nH]c(=NN)sc1O | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 155.182 | 38.0199 | -0.4625 | 4 | 3 | 15 | 74.4 |
CC1(NN=CS1(=O)=O)C=C | C=CC1(C)NN=CS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)C=NNC1 | 160.198 | 39.1495 | -0.1501 | 4 | 1 | 18 | 58.53 |
CCCC(=C)S(=O)(=O)OC | C=C(CCC)S(=O)(=O)OC | false | CCCC(C)C(C)(C)CC | 164.226 | 39.9768 | 1.2764 | 3 | 0 | 22 | 43.37 | |
CC1CNN(C)C(=S)N1O | CC1CNN(C)C(=S)N1O | true | CC1CCC(C)C(C)C1C | S=C1NCCNN1 | 161.23 | 41.4512 | -0.199 | 3 | 2 | 21 | 38.74 |
NS(=O)(=O)NC(=C)OC=C | C=COC(=C)NS(N)(=O)=O | false | CCCC(C)CC(C)(C)C | 164.186 | 36.6649 | -0.5892 | 3 | 2 | 18 | 81.42 | |
CC1(CN1)C1=C(O)C=CS1 | CC1(c2sccc2O)CN1 | false | CC1CCCC1C1(C)CC1 | c1csc(C2CN2)c1 | 155.222 | 41.3385 | 1.2721 | 3 | 2 | 19 | 42.17 |
CC=C(C#N)S(=O)(=O)C=O | CC=C(C#N)S(=O)(=O)C=O | true | CCC(CC)C(C)(C)CC | 159.166 | 35.0403 | 0.01878 | 4 | 0 | 15 | 75 | |
CCN1CC1C1=CSN=C1 | CCN1CC1c1cnsc1 | false | CCC1CC1C1CCCC1 | c1nscc1C1CN1 | 154.238 | 42.102 | 1.5197 | 3 | 0 | 20 | 15.9 |
NC(=S)N1NCC(O)C=C1 | NC(=S)N1C=CC(O)CN1 | false | CC1CCC(C(C)C)CC1 | C1=CNNCC1 | 159.214 | 41.7739 | -1.0752 | 3 | 3 | 19 | 61.52 |
NC1CN(CC1O)C(N)=S | NC(=S)N1CC(N)C(O)C1 | false | CC(C)C1CC(C)C(C)C1 | C1CCNC1 | 161.23 | 42.3406 | -1.7662 | 3 | 3 | 21 | 75.51 |
CC1=C(CCN)C(N)=CS1 | Cc1scc(N)c1CCN | false | CCCC1C(C)CCC1C | c1ccsc1 | 156.254 | 46.2268 | 1.13992 | 3 | 2 | 22 | 52.04 |
O=S1(=O)COC11CCC=C1 | O=S1(=O)COC12C=CCC2 | false | CC1(C)CCC12CCCC2 | O=S1(=O)COC12C=CCC2 | 160.194 | 35.9768 | 0.4352 | 3 | 0 | 18 | 43.37 |
CNC1C=NNCS1(=O)=O | CNC1C=NNCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CC=NNC1 | 163.202 | 38.2622 | -1.5068 | 5 | 2 | 19 | 70.56 |
NC1CCNC(=S)NC1=C | C=C1NC(=S)NCCC1N | false | CC1CCCC(C)C(C)C1 | C=C1CCCNC(=S)N1 | 157.242 | 45.4688 | -0.3048 | 2 | 3 | 21 | 50.08 |
CC1(N)CCCNS1(=O)=O | CC1(N)CCCNS1(=O)=O | true | CC1(C)CCCCC1(C)C | O=S1(=O)CCCCN1 | 164.23 | 38.7489 | -0.6255 | 3 | 2 | 22 | 72.19 |
CC(C)C1=CSC(CN)=C1 | CC(C)c1csc(CN)c1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 155.266 | 46.2994 | 2.3302 | 2 | 1 | 23 | 26.02 |
NC1CC1CC1=CSN=C1 | NC1CC1Cc1cnsc1 | false | CC1CC1CC1CCCC1 | c1nscc1CC1CC1 | 154.238 | 41.9004 | 1.0328 | 3 | 1 | 20 | 38.91 |
NN=C1OC(CC#C)=CS1 | C#CCc1csc(=NN)o1 | false | CCCC1CCC(CC)C1 | N=c1occs1 | 154.194 | 38.8724 | 0.2912 | 4 | 1 | 16 | 51.52 |
OCC1=NSC(CC=O)=C1 | O=CCc1cc(CO)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 157.194 | 37.8048 | 0.3768 | 4 | 1 | 17 | 50.19 |
CCN(C)C1=NSC=C1O | CCN(C)c1nscc1O | false | CCC(C)C1CCCC1C | c1cnsc1 | 158.226 | 42.7228 | 1.3048 | 4 | 1 | 20 | 36.36 |
CN1C2C3CC1S(=O)(=O)C23 | CN1C2C3CC1S(=O)(=O)C32 | false | CC1C2C3CC1C(C)(C)C32 | O=S1(=O)C2CC3C(N2)C31 | 159.21 | 36.1538 | -0.5566 | 3 | 0 | 19 | 37.38 |
C=CC#CC1=CNSC1=N | C=CC#Cc1c[nH]sc1=N | false | CCCCC1CCCC1C | N=c1cc[nH]s1 | 150.206 | 41.5994 | 1.09317 | 2 | 2 | 16 | 39.64 |
OC1CCC2=C(C1)C=CS2 | OC1CCc2sccc2C1 | false | CC1CCC2CCCC2C1 | c1cc2c(s1)CCCC2 | 154.234 | 42.3508 | 1.5977 | 2 | 1 | 20 | 20.23 |
CCC1C(=O)OCS1(=O)=O | CCC1C(=O)OCS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=C1CS(=O)(=O)CO1 | 164.182 | 33.9578 | -0.3059 | 4 | 0 | 18 | 60.44 |
O=S1(=O)C=NC=C1C1CO1 | O=S1(=O)C=NC=C1C1CO1 | true | CC1(C)CCCC1C1CC1 | O=S1(=O)C=NC=C1C1CO1 | 159.166 | 35.2348 | -0.3167 | 4 | 0 | 15 | 59.03 |
NCC1=CCNS(=O)(=O)N1 | NCC1=CCNS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)NC=CCN1 | 163.202 | 37.1956 | -1.7334 | 3 | 3 | 19 | 84.22 |
NC1CC2=NSC=C2C1=C | C=C1c2csnc2CC1N | false | CC1CC2CCCC2C1C | C=C1CCc2nscc21 | 152.222 | 42.8274 | 1.0397 | 3 | 1 | 18 | 38.91 |
OCC1=CS(=O)(=O)N2CC12 | O=S1(=O)C=C(CO)C2CN21 | false | CCC1CC(C)(C)C2CC12 | O=S1(=O)C=CC2CN21 | 161.182 | 34.5826 | -1.1098 | 3 | 1 | 17 | 57.38 |
CC(=C)C1=C(C=CS1)C#N | C=C(C)c1sccc1C#N | false | CCC1CCCC1C(C)C | c1ccsc1 | 149.218 | 43.742 | 2.65288 | 2 | 0 | 17 | 23.79 |
CC1(CC1)N=C1NC=CS1 | CC1(N=c2[nH]ccs2)CC1 | false | CC1(CC2CCCC2)CC1 | c1csc(=NC2CC2)[nH]1 | 154.238 | 41.8717 | 1.5294 | 2 | 1 | 20 | 28.15 |
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