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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=C1C=CN2C=CSC2=N1 | O=c1ccn2ccsc2n1 | false | CC1CCC2CCCC2C1 | O=c1ccn2ccsc2n1 | 152.178 | 39.339 | 0.756 | 4 | 0 | 14 | 34.37 |
CC1=CC(=C)C2=NSN=C12 | C=C1C=C(C)c2nsnc21 | false | CC1CC(C)C2CCCC12 | C=C1C=Cc2nsnc21 | 150.206 | 42.594 | 1.9682 | 3 | 0 | 16 | 25.78 |
N=C1CS(=O)(=O)CC=CN1 | N=C1CS(=O)(=O)CC=CN1 | true | CC1CCCCC(C)(C)C1 | N=C1CS(=O)(=O)CC=CN1 | 160.198 | 38.6562 | -0.50463 | 3 | 2 | 18 | 70.02 |
C=CC1=NN=C(NC=O)S1 | C=Cc1nnc(NC=O)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 155.182 | 39.6867 | 0.7494 | 4 | 1 | 15 | 54.88 |
O=S1(=O)CC2=NN=CC2=C1 | O=S1(=O)C=C2C=NN=C2C1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)C=C2C=NN=C2C1 | 156.166 | 37.7968 | -0.2609 | 4 | 0 | 14 | 58.86 |
NC1=CN2C=C(O)SC2=N1 | Nc1cn2cc(O)sc2n1 | false | CC1CC2CC(C)CC2C1 | c1cn2ccsc2n1 | 155.182 | 39.1462 | 0.6836 | 5 | 2 | 15 | 63.55 |
CCOS(=O)(=O)NN(C)C | CCOS(=O)(=O)NN(C)C | true | CCCC(C)(C)CC(C)C | 168.218 | 37.3685 | -0.6661 | 4 | 1 | 22 | 58.64 | |
O=S1(=O)C(CC1C#N)C#N | N#CC1CC(C#N)S1(=O)=O | false | CCC1CC(CC)C1(C)C | O=S1(=O)CCC1 | 156.166 | 32.3388 | -0.41074 | 4 | 0 | 14 | 81.72 |
OCC(=C)CC1=CC=CS1 | C=C(CO)Cc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 154.234 | 44.2488 | 1.8391 | 2 | 1 | 20 | 20.23 |
NN1SC(=O)C2=C1NC=C2 | Nn1sc(=O)c2cc[nH]c21 | false | CC1CC(C)C2CCCC12 | O=c1s[nH]c2[nH]ccc12 | 155.182 | 40.5861 | 0.1049 | 4 | 2 | 15 | 63.81 |
CCC(=C)OS(=O)(=O)CN | C=C(CC)OS(=O)(=O)CN | false | CCC(C)CC(C)(C)CC | 165.214 | 38.4902 | 0.1727 | 4 | 1 | 21 | 69.39 | |
CCOC1=C(C)C(N)=NS1 | CCOc1snc(N)c1C | false | CCCC1CCC(C)C1C | c1cnsc1 | 158.226 | 42.4324 | 1.43242 | 4 | 1 | 20 | 48.14 |
CN=C1CC2=C(N1)SC=C2 | CN=C1Cc2ccsc2N1 | false | CCC1CC2CCCC2C1 | N=C1Cc2ccsc2N1 | 152.222 | 45.0047 | 1.7444 | 2 | 1 | 18 | 24.39 |
CN=C1SC=C2C(N)CN12 | CN=c1scc2n1CC2N | false | CCC1CCC2C(C)CC12 | N=c1scc2n1CC2 | 155.226 | 40.7244 | 0.0935 | 4 | 1 | 19 | 43.31 |
CC1CC1CS(=O)(=O)C=C | C=CS(=O)(=O)CC1CC1C | false | CCC(C)(C)CC1CC1C | C1CC1 | 160.238 | 41.2548 | 1.2007 | 2 | 0 | 22 | 34.14 |
CC(N)C1OC1S(N)(=O)=O | CC(N)C1OC1S(N)(=O)=O | true | CC(C)C1CC1C(C)(C)C | C1CO1 | 166.202 | 35.4176 | -1.653 | 4 | 2 | 20 | 98.71 |
O=S1(=O)CC2=CNN=C2O1 | O=S1(=O)Cc2c[nH]nc2O1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)Cc2c[nH]nc2O1 | 160.154 | 31.8395 | -0.3681 | 4 | 1 | 14 | 72.05 |
CNC(=S)N1NCC(C)=C1 | CNC(=S)N1C=C(C)CN1 | false | CCC(C)C1CCC(C)C1 | C1=CNNC1 | 157.242 | 45.2564 | 0.2147 | 2 | 2 | 21 | 27.3 |
OCCC(=O)S(=O)(=O)C=C | C=CS(=O)(=O)C(=O)CCO | false | CCCC(C)C(C)(C)CC | 164.182 | 35.8266 | -0.5463 | 4 | 1 | 18 | 71.44 | |
NN=CC1=CC(Cl)=CC=N1 | NN=Cc1cc(Cl)ccn1 | false | CCCC1CCCC(C)C1 | c1ccncc1 | 155.588 | 41.0284 | 1.0276 | 3 | 1 | 16 | 51.27 |
N#CC1=C2C=CSN2C=C1 | N#Cc1ccn2sccc12 | false | CCC1CCC2CCCC12 | c1cc2ccsn2c1 | 148.19 | 39.989 | 1.87248 | 3 | 0 | 14 | 28.2 |
CN(C(=C)C#C)S(C)(=O)=O | C#CC(=C)N(C)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 159.21 | 40.5798 | 0.0247 | 2 | 0 | 19 | 37.38 | |
CC=CC(C)NNC(N)=S | CC=CC(C)NNC(N)=S | true | CCCC(C)CCC(C)C | 159.258 | 47.3328 | 0.2888 | 2 | 3 | 23 | 50.08 | |
CC1(CNNC(=S)N1)C=C | C=CC1(C)CNNC(=S)N1 | false | CCC1(C)CCCC(C)C1 | S=C1NCCNN1 | 157.242 | 45.4741 | -0.0866 | 2 | 3 | 21 | 36.09 |
CC1NS(=O)(=O)COC1C | CC1NS(=O)(=O)COC1C | true | CC1CCC(C)(C)CC1C | O=S1(=O)COCCN1 | 165.214 | 36.9315 | -0.3295 | 3 | 1 | 21 | 55.4 |
COCC1=NC(CO)=CS1 | COCc1nc(CO)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 159.21 | 38.7498 | 0.7818 | 4 | 1 | 19 | 42.35 |
CNC(=S)N(C=C)N=CC | C=CN(N=CC)C(=S)NC | false | CCCC(CC)C(C)CC | 157.242 | 47.8597 | 0.9419 | 2 | 1 | 21 | 27.63 | |
NCC1=C2NCC2=C(N)S1 | NCc1sc(N)c2c1NC2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CN2 | 155.226 | 43.9495 | 0.7145 | 4 | 3 | 19 | 64.07 |
CN1C=C(SC1=NO)C=C | C=Cc1cn(C)c(=NO)s1 | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 156.21 | 40.7305 | 1.0195 | 4 | 1 | 18 | 37.52 |
OCC12CC1S(=O)(=O)NN2 | O=S1(=O)NNC2(CO)CC21 | false | CCC12CCC(C)(C)C1C2 | O=S1(=O)NNC2CC21 | 164.186 | 33.413 | -2.0726 | 4 | 3 | 18 | 78.43 |
CC1=C(CON=C)N=NS1 | C=NOCc1nnsc1C | false | CCCCC1CCCC1C | c1csnn1 | 157.198 | 38.984 | 0.97872 | 5 | 0 | 17 | 47.37 |
CC1=NN=C(S1)C(N)C#C | C#CC(N)c1nnc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1nncs1 | 153.21 | 40.4074 | 0.47952 | 4 | 1 | 17 | 51.8 |
CC1CC(O)CS(=O)(=O)N1 | CC1CC(O)CS(=O)(=O)N1 | true | CC1CC(C)CC(C)(C)C1 | O=S1(=O)CCCCN1 | 165.214 | 37.0083 | -0.9411 | 3 | 2 | 21 | 66.4 |
NC(=O)S(=O)(=O)CC1CC1 | NC(=O)S(=O)(=O)CC1CC1 | true | CC(C)C(C)(C)CC1CC1 | C1CC1 | 163.198 | 36.0942 | -0.1101 | 3 | 1 | 19 | 77.23 |
CCC=C(CO)NC(N)=S | CCC=C(CO)NC(N)=S | true | CCCC(CC)CC(C)C | 160.242 | 45.3809 | 0.1058 | 2 | 3 | 22 | 58.28 | |
O=C1CNC1C1=CSC=N1 | O=C1CNC1c1cscn1 | false | CC1CCC1C1CCCC1 | O=C1CNC1c1cscn1 | 154.194 | 37.8647 | 0.3565 | 4 | 1 | 16 | 41.99 |
O=S1(=O)OC=CC2OCC12 | O=S1(=O)OC=CC2OCC21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)OC=CC2OCC21 | 162.166 | 32.6728 | -0.3725 | 4 | 0 | 16 | 52.6 |
CC1=NC2=C(SN=N2)C1=O | CC1=Nc2nnsc2C1=O | false | CC1CC2CCCC2C1C | O=C1C=Nc2nnsc21 | 153.166 | 37.0085 | 0.8268 | 5 | 0 | 13 | 55.21 |
NC1COS(=O)(=O)C2NC12 | NC1COS(=O)(=O)C2NC12 | true | CC1CCC(C)(C)C2CC12 | O=S1(=O)OCCC2NC21 | 164.186 | 33.5589 | -2.0284 | 5 | 2 | 18 | 91.33 |
CC(CN)NS(=O)(=O)CN | CC(CN)NS(=O)(=O)CN | true | CCC(C)CC(C)(C)CC | 167.234 | 39.6263 | -1.8308 | 4 | 3 | 23 | 98.21 | |
CC(C)C(O)C1=CSC=C1 | CC(C)C(O)c1ccsc1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 156.25 | 44.1168 | 2.4375 | 2 | 1 | 22 | 20.23 |
NC1=CSC2=C1COCO2 | Nc1csc2c1COCO2 | false | CC1CCC2CCCCC12 | c1cc2c(s1)OCOC2 | 157.194 | 39.0154 | 1.1968 | 4 | 1 | 17 | 44.48 |
CC1=COCS(=O)(=O)OC1 | CC1=COCS(=O)(=O)OC1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)COC=CCO1 | 164.182 | 34.5808 | 0.2243 | 4 | 0 | 18 | 52.6 |
C=C1COCC(=C)S1(=O)=O | C=C1COCC(=C)S1(=O)=O | true | CC1CCCC(C)C1(C)C | C=C1COCC(=C)S1(=O)=O | 160.194 | 38.0188 | 0.4588 | 3 | 0 | 18 | 43.37 |
O=C1SC=NN1NCC#C | C#CCNn1ncsc1=O | false | CCCCC1CCCC1C | O=c1[nH]ncs1 | 155.182 | 39.4347 | -0.5185 | 5 | 1 | 15 | 46.92 |
CC(N)C1=C(O)C(Cl)=CS1 | CC(N)c1scc(Cl)c1O | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 177.656 | 43.5962 | 2.1268 | 3 | 2 | 18 | 46.25 |
CC1CS(=O)(=O)C(C)=NN1 | CC1=NNC(C)CS1(=O)=O | false | CC1CCC(C)C(C)(C)C1 | O=S1(=O)C=NNCC1 | 162.214 | 39.4935 | -0.2737 | 4 | 1 | 20 | 58.53 |
O=C(C1CO1)C1=CSC=N1 | O=C(c1cscn1)C1CO1 | false | CC(C1CCCC1)C1CC1 | O=C(c1cscn1)C1CO1 | 155.178 | 36.1845 | 0.7246 | 4 | 0 | 15 | 42.49 |
CC(C1CO1)C1=NSN=C1 | CC(c1cnsn1)C1CO1 | false | CC(C1CCCC1)C1CC1 | c1nsnc1CC1CO1 | 156.21 | 38.064 | 1.0404 | 4 | 0 | 18 | 38.31 |
CCC=CC1=C(C)SN=N1 | CCC=Cc1nnsc1C | false | CCCCC1CCCC1C | c1csnn1 | 154.238 | 43.971 | 2.26972 | 3 | 0 | 20 | 25.78 |
C#CC1=NOC2=C1SC=N2 | C#Cc1noc2ncsc12 | false | CCC1CCC2CCCC12 | c1nc2oncc2s1 | 150.162 | 37.616 | 1.2656 | 4 | 0 | 12 | 38.92 |
O=C1C2COC1S(=O)(=O)C2 | O=C1C2COC1S(=O)(=O)C2 | true | CC1C2CCC1C(C)(C)C2 | O=C1C2COC1S(=O)(=O)C2 | 162.166 | 32.0238 | -1.0436 | 4 | 0 | 16 | 60.44 |
CC(O)CC1=CC=C(C)S1 | Cc1ccc(CC(C)O)s1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 156.25 | 44.4408 | 1.97982 | 2 | 1 | 22 | 20.23 |
CC(C)C1CS(=O)(=O)NN1 | CC(C)C1CS(=O)(=O)NN1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)CCNN1 | 164.23 | 38.6842 | -0.5514 | 3 | 2 | 22 | 58.2 |
CCC(=N)NNS(C)(=O)=O | CCC(=N)NNS(C)(=O)=O | true | CCC(C)CCC(C)(C)C | 165.218 | 39.1329 | -0.57253 | 3 | 3 | 21 | 82.05 | |
C=C1C2OC2C2=NSN=C12 | C=C1c2nsnc2C2OC12 | false | CC1C2CCCC2C2CC12 | C=C1c2nsnc2C2OC12 | 152.178 | 36.557 | 1.0048 | 4 | 0 | 14 | 38.31 |
CNC(=S)NC1CCC1=O | CNC(=S)NC1CCC1=O | true | CCC(C)CC1CCC1C | O=C1CCC1 | 158.226 | 42.8224 | -0.1882 | 2 | 2 | 20 | 41.13 |
CCC1COC2=C1SC=N2 | CCC1COc2ncsc21 | false | CCC1CCC2CCCC12 | c1nc2c(s1)CCO2 | 155.222 | 40.641 | 2.0291 | 3 | 0 | 19 | 22.12 |
CC1=C(C=C)C(=O)SN1N | C=Cc1c(C)n(N)sc1=O | false | CCC1C(C)CC(C)C1C | O=c1cc[nH]s1 | 156.21 | 43.5574 | 0.57502 | 4 | 1 | 18 | 48.02 |
C=CC=CCC1=NSN=C1 | C=CC=CCc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 152.222 | 42.95 | 1.8228 | 3 | 0 | 18 | 25.78 |
C#CC1=NC=C2N=CSN12 | C#Cc1ncc2ncsn12 | false | CCC1CCC2CCCC12 | c1nc2cncn2s1 | 149.178 | 38.799 | 0.7721 | 4 | 0 | 13 | 30.19 |
NC(=S)NC=CCN1CC1 | NC(=S)NC=CCN1CC1 | true | CC(C)CCCCC1CC1 | C1CN1 | 157.242 | 45.5011 | -0.3511 | 2 | 2 | 21 | 41.06 |
CNCC1=C(O)C(Cl)=CO1 | CNCc1occ(Cl)c1O | false | CCCC1CCC(C)C1C | c1ccoc1 | 161.588 | 38.1465 | 1.358 | 3 | 2 | 18 | 45.4 |
CCC(=O)N1C=CC(Cl)=C1 | CCC(=O)n1ccc(Cl)c1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 157.6 | 40.3595 | 2.1917 | 2 | 0 | 18 | 22 |
CN(C)C(N)=CS(N)(=O)=O | CN(C)C(N)=CS(N)(=O)=O | true | CC(C)C(C)CC(C)(C)C | 165.218 | 39.0646 | -1.4059 | 4 | 2 | 21 | 89.42 | |
CN1CC(O)C2=C1SN=N2 | CN1CC(O)c2nnsc21 | false | CC1CC(C)C2CCCC12 | C1Cc2nnsc2N1 | 157.198 | 38.1388 | 0.0213 | 5 | 1 | 17 | 49.25 |
NC1=CSC2=C1SC=C2N | Nc1csc2c(N)csc12 | false | CC1CCC2C(C)CCC12 | c1cc2sccc2s1 | 170.262 | 48.5268 | 2.1272 | 4 | 2 | 16 | 52.04 |
C=C1CNS(=O)(=O)C1C#C | C#CC1C(=C)CNS1(=O)=O | false | CCC1C(C)CCC1(C)C | C=C1CNS(=O)(=O)C1 | 157.194 | 38.6835 | -0.5226 | 2 | 1 | 17 | 46.17 |
CCC1CC(=C)S(=O)(=O)O1 | C=C1CC(CC)OS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | C=C1CCOS1(=O)=O | 162.21 | 37.8408 | 1.0288 | 3 | 0 | 20 | 43.37 |
O=S1(=O)CCCCN=CN1 | O=S1(=O)CCCCN=CN1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CCCCN=CN1 | 162.214 | 39.5155 | -0.2721 | 3 | 1 | 20 | 58.53 |
N#CC(C#N)C1=NSC=C1 | N#CC(C#N)c1ccsn1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 149.178 | 36.081 | 1.27386 | 4 | 0 | 13 | 60.47 |
CC1C2CCC1(C)S2(=O)=O | CC1C2CCC1(C)S2(=O)=O | true | CC1C2CCC1(C)C2(C)C | O=S1(=O)C2CCC1C2 | 160.238 | 39.5108 | 0.972 | 2 | 0 | 22 | 34.14 |
CC1NNC(=S)NCC1=O | CC1NNC(=S)NCC1=O | true | CC1CCC(C)C(C)CC1 | O=C1CNNC(=S)NC1 | 159.214 | 41.3411 | -1.0737 | 3 | 3 | 19 | 53.16 |
CN1C(=S)NC2CC12C=C | C=CC12CC1NC(=S)N2C | false | CCC12CC1CC(C)C2C | S=C1NC2CC2N1 | 154.238 | 44.8297 | 0.5034 | 1 | 1 | 20 | 15.27 |
OCCN1CCCNC1=S | OCCN1CCCNC1=S | true | CCCC1CCCCC1C | S=C1NCCCN1 | 160.242 | 43.8765 | -0.4411 | 2 | 2 | 22 | 35.5 |
NCC1=CC=C(CC=C)S1 | C=CCc1ccc(CN)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 153.25 | 46.1114 | 1.9353 | 2 | 1 | 21 | 26.02 |
CNS(=O)(=O)CC1CN1C | CNS(=O)(=O)CC1CN1C | true | CCC(C)(C)CC1CC1C | C1CN1 | 164.23 | 39.2645 | -1.1504 | 3 | 1 | 22 | 49.18 |
CNN=C(C#C)S(O)(=O)=O | C#CC(=NNC)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 162.17 | 36.8763 | -0.9597 | 4 | 2 | 16 | 78.76 | |
CC(CO)NC(=S)N(C)C | CC(CO)NC(=S)N(C)C | true | CCC(C)CC(C)C(C)C | 162.258 | 45.9685 | -0.1967 | 2 | 2 | 24 | 35.5 | |
CCC(O)C1=CSC(N)=C1 | CCC(O)c1csc(N)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 157.238 | 43.9822 | 1.7737 | 3 | 2 | 21 | 46.25 |
CC(=O)C(C#C)S(N)(=O)=O | C#CC(C(C)=O)S(N)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 161.182 | 36.4092 | -1.1343 | 3 | 1 | 17 | 77.23 | |
CNC1CC2OC2S1(=O)=O | CNC1CC2OC2S1(=O)=O | true | CCC1CC2CC2C1(C)C | O=S1(=O)CCC2OC21 | 163.198 | 35.0455 | -0.9247 | 4 | 1 | 19 | 58.7 |
CC1=NC=CC(Cl)=C1C#C | C#Cc1c(Cl)ccnc1C | false | CCC1C(C)CCCC1C | c1ccncc1 | 151.596 | 41.919 | 2.02472 | 1 | 0 | 16 | 12.89 |
CN(C(N)=S)C(=NO)C#C | C#CC(=NO)N(C)C(N)=S | false | CCC(CC)C(C)C(C)C | 157.198 | 42.6029 | -0.4173 | 3 | 2 | 17 | 61.85 | |
CC1CN2NC(=O)SC2=N1 | CC1CN2NC(=O)SC2=N1 | true | CC1CC2CC(C)CC2C1 | O=C1NN2CCN=C2S1 | 157.198 | 39.7257 | 0.4179 | 4 | 1 | 17 | 44.7 |
NC(=S)NC1CC1CCO | NC(=S)NC1CC1CCO | true | CCCC1CC1CC(C)C | C1CC1 | 160.242 | 43.5189 | -0.4095 | 2 | 3 | 22 | 58.28 |
NC1=NSN=C1CCC#N | N#CCCc1nsnc1N | false | CCCCC1CCCC1C | c1cnsn1 | 154.198 | 38.2554 | 0.57648 | 5 | 1 | 16 | 75.59 |
NC=CS(=O)(=O)CCC#C | C#CCCS(=O)(=O)C=CN | false | CCCCC(C)(C)CCC | 159.21 | 40.5642 | -0.1456 | 3 | 1 | 19 | 60.16 | |
CC1COC=C1NC(N)=S | CC1COC=C1NC(N)=S | true | CC(C)CC1CCCC1C | C1=COCC1 | 158.226 | 43.1201 | 0.3273 | 2 | 2 | 20 | 47.28 |
ON1SC(=CC1=N)N1CC1 | N=c1cc(N2CC2)sn1O | false | CC1CC(C2CC2)CC1C | N=c1cc(N2CC2)s[nH]1 | 157.198 | 37.5612 | 0.08637 | 5 | 2 | 17 | 52.02 |
CC1OC(=O)C2=C1N=CS2 | CC1OC(=O)c2scnc21 | false | CC1CC(C)C2CCCC12 | O=C1OCc2ncsc21 | 155.178 | 35.9445 | 1.3745 | 4 | 0 | 15 | 39.19 |
O=S1(=O)CCC11CNN=C1 | O=S1(=O)CCC12C=NNC2 | false | CC1(C)CCC12CCCC2 | O=S1(=O)CCC12C=NNC2 | 160.198 | 37.6295 | -0.8673 | 4 | 1 | 18 | 58.53 |
CC(C)C1=NSC(O1)=NN | CC(C)c1nsc(=NN)o1 | false | CCC1CCC(C(C)C)C1 | N=c1ocns1 | 159.214 | 38.2194 | 0.6339 | 5 | 1 | 19 | 64.41 |
NC=CS(=O)(=O)C=NN=C | C=NN=CS(=O)(=O)C=CN | false | CCCCC(C)(C)CCC | 161.186 | 40.2882 | -0.525 | 5 | 1 | 17 | 84.88 | |
CC(C=C)C1=CC(C)=NS1 | C=CC(C)c1cc(C)ns1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 153.25 | 45.463 | 2.74102 | 2 | 0 | 21 | 12.89 |
CNC(=N)CS(=O)(=O)NC | CNC(=N)CS(=O)(=O)NC | true | CCC(C)CC(C)(C)CC | 165.218 | 39.6329 | -1.26773 | 3 | 3 | 21 | 82.05 | |
CC1CC(=C)S(=O)(=O)C1O | C=C1CC(C)C(O)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | C=C1CCCS1(=O)=O | 162.21 | 37.8476 | 0.2731 | 3 | 1 | 20 | 54.37 |
NC1=CSC2=C1C(=C)C=C2 | C=C1C=Cc2scc(N)c21 | false | CC1CCC2CCC(C)C12 | C=C1C=Cc2sccc21 | 149.218 | 46.7994 | 2.3703 | 2 | 1 | 17 | 26.02 |
CNC1=C(SC(N)=C1)C#C | C#Cc1sc(N)cc1NC | false | CCC1CC(C)CC1CC | c1ccsc1 | 152.222 | 46.2131 | 1.3533 | 3 | 2 | 18 | 38.05 |
CC=CC1=C(C)C(C)=NS1 | CC=Cc1snc(C)c1C | false | CCCC1CCC(C)C1C | c1cnsc1 | 153.25 | 46.296 | 2.79304 | 2 | 0 | 21 | 12.89 |
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