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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1=CN2N=C(CON=C2S1)C=C | C=CC1=NN2C=C(N)SC2=NOC1 | false | CCC1CCCC2CC(C)CC2C1 | C1=CN2N=CCON=C2S1 | 196.235 | 52.7194 | 0.636 | 6 | 1 | 21 | 63.21 |
CC1CS(=O)(=O)C(CN=CN1)=CN | CC1CS(=O)(=O)C(=CN)CN=CN1 | false | CCC1CCCCC(C)CC1(C)C | C=C1CN=CNCCS1(=O)=O | 203.267 | 52.0139 | -0.7787 | 5 | 2 | 26 | 84.55 |
O=C1SNC2=C1NC=CS(=O)(=O)C2 | O=c1s[nH]c2c1NC=CS(=O)(=O)C2 | false | CC1CCC2CC(C)(C)CCCC12 | O=c1s[nH]c2c1NC=CS(=O)(=O)C2 | 218.259 | 50.3262 | 0.2479 | 5 | 2 | 19 | 79.03 |
CCOCCCC=NNS(N)(=O)=O | CCOCCCC=NNS(N)(=O)=O | true | CCCCCCCCCC(C)(C)C | 209.271 | 50.4619 | -0.418 | 4 | 2 | 28 | 93.78 | |
NNS(=O)(=O)N1C2CCC(C2)C1=O | NNS(=O)(=O)N1C(=O)C2CCC1C2 | false | CCC(C)(C)C1C2CCC(C2)C1C | O=C1NC2CCC1C2 | 205.239 | 44.2179 | -1.2946 | 4 | 2 | 24 | 92.5 |
CC1CC2=C(C1)CC(C2)S(N)(=O)=O | CC1CC2=C(C1)CC(S(N)(=O)=O)C2 | false | CC1CC2CC(C(C)(C)C)CC2C1 | C1CC2=C(C1)CCC2 | 201.291 | 51.5532 | 1.1638 | 2 | 1 | 28 | 60.16 |
CC1=C(SN=C1NC(=N)C#C)C=O | C#CC(=N)Nc1nsc(C=O)c1C | false | CCC(C)CC1CCC(CC)C1C | c1cnsc1 | 193.231 | 52.4209 | 1.28639 | 4 | 2 | 20 | 65.84 |
CCOCC1(O)CN2SC(=O)C=C12 | CCOCC1(O)Cn2sc(=O)cc21 | false | CCCCC1(C)CC2CC(C)CC21 | O=c1cc2n(s1)CC2 | 201.247 | 48.9688 | 0.1475 | 5 | 1 | 24 | 51.46 |
CC1CCN2CC2C1S(=O)(=O)CO | CC1CCN2CC2C1S(=O)(=O)CO | true | CCC(C)(C)C1C(C)CCC2CC21 | C1CCN2CC2C1 | 205.279 | 48.9356 | -0.5564 | 4 | 1 | 28 | 57.38 |
OCC1NC2C(=O)NNC1S2(=O)=O | O=C1NNC2C(CO)NC1S2(=O)=O | false | CCC1CC2C(C)CCC1C2(C)C | O=C1NNC2CNC1S2(=O)=O | 207.211 | 41.7837 | -3.3481 | 6 | 4 | 22 | 107.53 |
CCCNC(C#C)C(=C)S(O)(=O)=O | C#CC(NCCC)C(=C)S(=O)(=O)O | false | CCCCC(CC)C(C)C(C)(C)C | 203.263 | 51.6033 | 0.3893 | 3 | 2 | 26 | 66.4 | |
CCC1=CSC(=NC(C)C)N1C=N | CCc1csc(=NC(C)C)n1C=N | false | CCC1CCC(CC(C)C)C1CC | N=c1[nH]ccs1 | 197.307 | 56.5677 | 1.87627 | 4 | 1 | 28 | 41.14 |
COC(=O)C(C=C)N1SN=CC1=N | C=CC(C(=O)OC)n1sncc1=N | false | CCC(C)C(CC)C1CCCC1C | N=c1cns[nH]1 | 199.235 | 47.2087 | 0.32417 | 6 | 1 | 22 | 67.97 |
COC=CC1=C(Cl)C(=CN1C)C#N | COC=Cc1c(Cl)c(C#N)cn1C | false | CCCCC1C(C)CC(CC)C1C | c1cc[nH]c1 | 196.637 | 51.181 | 2.16728 | 3 | 0 | 22 | 37.95 |
CC1(C)CN2CC1NC1=NSC=C21 | CC1(C)CN2CC1Nc1nscc12 | false | CC1(C)CC2CC1CC1CCCC12 | c1snc2c1N1CCC(C1)N2 | 195.291 | 55.5187 | 1.7834 | 4 | 1 | 26 | 28.16 |
CC1=C(N=CS1)C1C(C#C)N1C=O | C#CC1C(c2ncsc2C)N1C=O | false | CCC1C(CC)C1C1CCCC1C | c1nc(C2CN2)cs1 | 192.243 | 50.116 | 0.96642 | 3 | 0 | 21 | 32.97 |
CCN1N=CC(Cl)=C1N1C=CN=C1 | CCn1ncc(Cl)c1-n1ccnc1 | false | CCC1CCC(C)C1C1CCCC1 | c1cn(-c2ccn[nH]2)cn1 | 196.641 | 50.033 | 1.7421 | 4 | 0 | 22 | 35.64 |
CC1=NC2=C(NC3=C2NCC3N)S1 | Cc1nc2c3c([nH]c2s1)C(N)CN3 | false | CC1CC2CC3C(C)CCC3C2C1 | c1nc2c3c([nH]c2s1)CCN3 | 194.263 | 54.1258 | 1.35812 | 4 | 3 | 23 | 66.73 |
NC1=CC(N)=C(NCS(O)(=O)=O)O1 | Nc1cc(N)c(NCS(=O)(=O)O)o1 | false | CC1CC(C)C(CCC(C)(C)C)C1 | c1ccoc1 | 207.211 | 47.5711 | -0.2988 | 6 | 4 | 22 | 131.58 |
NN=CNOC1=CSC=C1CCO | NN=CNOc1cscc1CCO | false | CCCCCC1CCCC1CCC | c1ccsc1 | 201.251 | 51.5519 | 0.0683 | 5 | 3 | 24 | 79.87 |
CC1C(O)C(=C)NC(=S)NC1(C)C | C=C1NC(=S)NC(C)(C)C(C)C1O | false | CC1CC(C)C(C)C(C)C(C)(C)C1 | C=C1CCCNC(=S)N1 | 200.307 | 57.2592 | 0.7534 | 2 | 3 | 29 | 44.29 |
CN1CCOS(=O)(=O)ONC(=N)C1 | CN1CCOS(=O)(=O)ONC(=N)C1 | true | CC1CCCC(C)(C)CCC(C)C1 | N=C1CNCCOS(=O)(=O)ON1 | 209.227 | 44.3162 | -1.30833 | 6 | 2 | 24 | 91.72 |
CCC(C)C1=NSC(ON=C)=C1O | C=NOc1snc(C(C)CC)c1O | false | CCCC1CCC(C(C)CC)C1C | c1cnsc1 | 200.263 | 52.6618 | 2.3566 | 5 | 1 | 25 | 54.71 |
C=CC1CC11CNC2=NC(=N)SN12 | C=CC1CC12CNc1nc(=N)sn12 | false | CCC1CC12CCC1CC(C)CC12 | N=c1nc2n(s1)C1(CC1)CN2 | 194.263 | 50.7264 | 0.75077 | 5 | 2 | 23 | 53.7 |
OC(=O)C1(O)CC2=NSC(C=C)=C12 | C=Cc1snc2c1C(O)(C(=O)O)C2 | false | CCC1CCC2CC(C)(C(C)C)C12 | c1snc2c1CC2 | 197.215 | 47.4416 | 0.6144 | 4 | 2 | 20 | 70.42 |
CC1=C(SC(C=CC#C)=C1)C(N)=N | C#CC=Cc1cc(C)c(C(=N)N)s1 | false | CCCCC1CC(C)C(C(C)C)C1 | c1ccsc1 | 190.271 | 57.9391 | 1.98699 | 2 | 2 | 23 | 49.87 |
CC12CC=CC1NNC(=S)N(N)C2 | CC12CC=CC1NNC(=S)N(N)C2 | true | CC1CCC2CCCC2(C)CC1C | S=C1NCC2CC=CC2NN1 | 198.295 | 55.4148 | -0.1104 | 3 | 3 | 27 | 53.32 |
OC1=CN=C(S1)C12CC1N1CC1C2 | Oc1cnc(C23CC4CN4C2C3)s1 | false | CC1CCC(C23CC4CC4C2C3)C1 | c1csc(C23CC4CN4C2C3)n1 | 194.259 | 48.9728 | 0.9467 | 4 | 1 | 23 | 36.13 |
CCC1C=CC(C1C#C)S(O)(=O)=O | C#CC1C(CC)C=CC1S(=O)(=O)O | false | CCC1CCC(C(C)(C)C)C1CC | C1=CCCC1 | 200.259 | 50.5806 | 1.0882 | 2 | 1 | 25 | 54.37 |
C=NNC12CC(OC=CC1)S2(=O)=O | C=NNC12CC=COC(C1)S2(=O)=O | false | CCCC12CCCCC(C1)C2(C)C | O=S1(=O)C2CC=COC1C2 | 202.235 | 47.5825 | -0.0335 | 5 | 1 | 23 | 67.76 |
CC(O)CC(=N)N1SC(C=C1)=NN | CC(O)CC(=N)n1ccc(=NN)s1 | false | CCC1CCC(C(C)CC(C)C)C1 | N=c1cc[nH]s1 | 200.267 | 51.4819 | -0.07973 | 6 | 3 | 25 | 87.39 |
NC1C=CCCCN(C=N)S1(=O)=O | N=CN1CCCC=CC(N)S1(=O)=O | false | CCC1CCCCCC(C)C1(C)C | O=S1(=O)CC=CCCCN1 | 203.267 | 50.7589 | -0.13993 | 4 | 2 | 26 | 87.25 |
CNC(=N)C=CNC(=S)NC(C)=C | C=C(C)NC(=S)NC=CC(=N)NC | false | CCC(C)CCCC(C)CC(C)C | 198.295 | 59.6098 | 0.69447 | 2 | 4 | 27 | 59.94 | |
CC(=O)CC(=C)CC1=NN=C(C)S1 | C=C(CC(C)=O)Cc1nnc(C)s1 | false | CC(C)CC(C)CC1CCC(C)C1 | c1nncs1 | 196.275 | 52.788 | 1.92432 | 4 | 0 | 25 | 42.85 |
CCC1=NN2OCCCNC2=C1Cl | CCc1nn2c(c1Cl)NCCCO2 | false | CCC1CC2CCCCCC2C1C | c1cc2n(n1)OCCCN2 | 201.657 | 51.1687 | 1.3431 | 4 | 1 | 25 | 39.08 |
CCC(CC)C1=C(O)C(Cl)=C(N)S1 | CCC(CC)c1sc(N)c(Cl)c1O | false | CCC(CC)C1CC(C)C(C)C1C | c1ccsc1 | 219.737 | 58.7292 | 3.5929 | 3 | 2 | 27 | 46.25 |
CC=C1C2=CC=NC2=CNS1(=O)=O | CC=C1C2=CC=NC2=CNS1(=O)=O | true | CCC1C2CCCC2CCC1(C)C | C=C1C2=CC=NC2=CNS1(=O)=O | 196.231 | 50.4705 | 0.6754 | 3 | 1 | 21 | 58.53 |
O=CCC1N2C(=NNC2=O)S1(=O)=O | O=CCC1n2c(n[nH]c2=O)S1(=O)=O | false | CCCC1C2C(C)CCC2C1(C)C | O=c1[nH]nc2n1CS2(=O)=O | 203.179 | 39.7515 | -1.5537 | 6 | 1 | 18 | 101.89 |
OC1C2CC(CC(C=C)=C2)S1(=O)=O | C=CC1=CC2CC(C1)S(=O)(=O)C2O | false | CCC1CC2CC(C1)C(C)(C)C2C | O=S1(=O)CC2C=CCC1C2 | 200.259 | 49.7186 | 0.6242 | 3 | 1 | 25 | 54.37 |
C=NOCC1CC1C1=CNC(=O)S1 | C=NOCC1CC1c1c[nH]c(=O)s1 | false | CCCCC1CC1C1CCC(C)C1 | O=c1[nH]cc(C2CC2)s1 | 198.247 | 51.2887 | 1.1721 | 4 | 1 | 23 | 54.45 |
CC1=C2C(N)C3C(O)CC3C2=CS1 | Cc1scc2c1C(N)C1C(O)CC21 | false | CC1CCC2C3CC(C)C3C(C)C12 | c1scc2c1CC1CCC21 | 195.287 | 52.8392 | 1.53432 | 3 | 2 | 26 | 46.25 |
CC=NN(C)C(C=O)C1=NC=CS1 | CC=NN(C)C(C=O)c1nccs1 | false | CCCC(C)C(CC)C1CCCC1 | c1cscn1 | 197.263 | 52.848 | 1.3206 | 5 | 0 | 24 | 45.56 |
C=CC1=C2SC=C1ON=CNN=C2 | C=Cc1c2csc1C=NNC=NO2 | false | CCC1C2CCCCCCC1CC2 | C1=NNC=NOc2csc1c2 | 193.231 | 54.2597 | 1.6503 | 5 | 1 | 20 | 45.98 |
OC1=C2C=COCC(=O)N2C(=N)S1 | N=c1sc(O)c2n1C(=O)COC=C2 | false | CC1CC(C)C2C(C)CCCCC12 | N=c1scc2n1C(=O)COC=C2 | 198.203 | 45.441 | 0.37577 | 6 | 2 | 19 | 75.31 |
OCC1=CSC2=C1ON(N=C)C2=N | C=Nn1oc2c(CO)csc2c1=N | false | CCC1CC2C(CC)CCC2C1C | N=c1[nH]oc2ccsc12 | 197.219 | 48.8055 | 0.73127 | 6 | 2 | 20 | 74.51 |
CON1CC2=CSC(C#C)=C2N=C1 | C#Cc1scc2c1N=CN(OC)C2 | false | CCC1CCC2C(CC)CCC2C1 | C1=Nc2cscc2CN1 | 192.243 | 52.958 | 1.7662 | 4 | 0 | 21 | 24.83 |
O=S1(=O)ON=CC2CN3CC(O2)C13 | O=S1(=O)ON=CC2CN3CC(O2)C31 | false | CC1(C)CCCC2CC3CC(C2)C31 | O=S1(=O)ON=CC2CN3CC(O2)C31 | 204.207 | 42.5188 | -1.2587 | 6 | 0 | 21 | 68.2 |
NC1=C(SN=C1)C1(CO)CC=CO1 | Nc1cnsc1C1(CO)CC=CO1 | false | CCC1(C2CCCC2C)CCCC1 | C1=COC(c2ccns2)C1 | 198.247 | 50.1322 | 0.8469 | 5 | 2 | 23 | 68.37 |
CCOC(=C)COC1=NSC=C1Cl | C=C(COc1nscc1Cl)OCC | false | CCCC(C)CCC1CCCC1C | c1cnsc1 | 219.693 | 53.385 | 2.7255 | 4 | 0 | 23 | 31.35 |
COC(=N)N=C1SNC=C1C(C)=O | COC(=N)N=c1s[nH]cc1C(C)=O | false | CCC(C)CC1CCCC1C(C)C | N=c1cc[nH]s1 | 199.235 | 48.9729 | 0.76067 | 4 | 2 | 22 | 78.3 |
CC(=N)N=CN1C=CC(=O)C(Cl)=C1 | CC(=N)N=Cn1ccc(=O)c(Cl)c1 | false | CC(C)CCC1CCC(C)C(C)C1 | O=c1cc[nH]cc1 | 197.625 | 53.0027 | 1.37527 | 3 | 1 | 21 | 58.21 |
O=CNCC1=CC2=C(CO1)C=CS2 | O=CNCC1=Cc2sccc2CO1 | false | CCCCC1CCC2CCCC2C1 | C1=Cc2sccc2CO1 | 195.243 | 51.1517 | 1.3652 | 3 | 1 | 22 | 38.33 |
CC=C1NC(=S)NC=NCC(C)O1 | CC=C1NC(=S)NC=NCC(C)O1 | true | CCC1CC(C)CCCCC(C)C1 | C=C1NC(=S)NC=NCCO1 | 199.279 | 56.5324 | 0.7588 | 3 | 2 | 26 | 45.65 |
CC1NC1C1(O)CCC(O)S1(=O)=O | CC1NC1C1(O)CCC(O)S1(=O)=O | true | CC1CC1C1(C)CCC(C)C1(C)C | O=S1(=O)CCCC1C1CN1 | 207.251 | 45.4961 | -1.4377 | 5 | 3 | 26 | 96.54 |
NC1C=CC2=C1S(=O)(=O)OC=CC2 | NC1C=CC2=C1S(=O)(=O)OC=CC2 | true | CC1CCC2CCCCC(C)(C)C12 | O=S1(=O)OC=CCC2=C1CC=C2 | 199.231 | 47.9032 | 0.4014 | 4 | 1 | 22 | 69.39 |
OC1=C(Cl)C2=C(O1)N=C(NC2)C=O | O=CC1=Nc2oc(O)c(Cl)c2CN1 | false | CCC1CCC2C(C1)CC(C)C2C | C1=Nc2occc2CN1 | 200.581 | 45.3815 | 0.9707 | 5 | 2 | 18 | 74.83 |
CC1CC2=C(C)C(Cl)=CN2C(=O)C1 | Cc1c(Cl)cn2c1CC(C)CC2=O | false | CC1CC(C)C2CC(C)C(C)C2C1 | O=C1CCCc2cccn21 | 197.665 | 52.2905 | 2.67242 | 2 | 0 | 25 | 22 |
OCC1NCC2CNC1S(=O)(=O)N2 | O=S1(=O)NC2CNC(CO)C1NC2 | false | CCC1CCC2CCC1C(C)(C)C2 | O=S1(=O)NC2CNCC1NC2 | 207.255 | 46.5107 | -2.8322 | 5 | 4 | 26 | 90.46 |
C=CC1NC1C1C(=N)NOS1(=O)=O | C=CC1NC1C1C(=N)NOS1(=O)=O | true | CCC1CC1C1C(C)CCC1(C)C | N=C1NOS(=O)(=O)C1C1CN1 | 203.223 | 45.5639 | -1.27673 | 5 | 3 | 22 | 101.19 |
CN1CCN2SC(=O)C(C=NN)=C12 | CN1CCn2sc(=O)c(C=NN)c21 | false | CCCC1C(C)CC2CCC(C)C21 | O=c1cc2n(s1)CCN2 | 198.251 | 53.6304 | -0.3478 | 6 | 1 | 23 | 63.62 |
CC1C=NOC(CS(C)(=O)=O)C1C | CC1C=NOC(CS(C)(=O)=O)C1C | true | CC1CCCC(CC(C)(C)C)C1C | C1=NOCCC1 | 205.279 | 51.4038 | 0.6878 | 4 | 0 | 28 | 55.73 |
CN(C(=N)N(O)C=C)C1=CSC=C1 | C=CN(O)C(=N)N(C)c1ccsc1 | false | CCC(C)C(C)C(C)C1CCCC1 | c1ccsc1 | 197.263 | 54.2712 | 1.95377 | 3 | 2 | 24 | 50.56 |
NC(=S)NCCC1CC(O)C(=O)O1 | NC(=S)NCCC1CC(O)C(=O)O1 | true | CC(C)CCCC1CC(C)C(C)C1 | O=C1CCCO1 | 204.251 | 49.9089 | -1.1139 | 4 | 3 | 25 | 84.58 |
CC1N=CN(CCC(N)=O)S1(=O)=O | CC1N=CN(CCC(N)=O)S1(=O)=O | true | CC(C)CCC1CCC(C)C1(C)C | O=S1(=O)CN=CN1 | 205.239 | 47.3912 | -1.1185 | 4 | 1 | 24 | 92.83 |
CNC(=S)NCCC1=CC=NN1O | CNC(=S)NCCc1ccnn1O | false | CCC(C)CCCC1CCCC1C | c1cn[nH]c1 | 200.267 | 52.7759 | -0.2432 | 4 | 3 | 25 | 62.11 |
O=CC12CC1C1OC1C1=NSC=C21 | O=CC12CC1C1OC1c1nscc12 | false | CCC12CC1C1CC1C1CCCC12 | c1snc2c1C1CC1C1OC21 | 193.227 | 45.577 | 1.0532 | 4 | 0 | 20 | 42.49 |
CNC1=NSC=C1N=C(C)N(C)O | CNc1nscc1N=C(C)N(C)O | false | CCC1CCCC1CC(C)C(C)C | c1cnsc1 | 200.267 | 53.9792 | 1.5557 | 5 | 2 | 25 | 60.75 |
CC1CN(C=C1CO)S(=O)(=O)CO | CC1CN(S(=O)(=O)CO)C=C1CO | false | CCC1CC(C(C)(C)CC)CC1C | C1=CNCC1 | 207.251 | 47.0444 | -0.9061 | 4 | 2 | 26 | 77.84 |
CC1=NC2=C(S1)C1(C)CC2(O)CO1 | Cc1nc2c(s1)C1(C)CC2(O)CO1 | false | CC1CC2C(C1)C1(C)CCC2(C)C1 | c1nc2c(s1)C1CC2CO1 | 197.259 | 48.6688 | 1.28822 | 4 | 1 | 24 | 42.35 |
CC(N)(C#C)C(C)(O)C1=NN=NS1 | C#CC(C)(N)C(C)(O)c1nnns1 | false | CCC(C)(C)C(C)(C)C1CCCC1 | c1nnns1 | 198.251 | 48.7002 | -0.5088 | 6 | 2 | 23 | 84.92 |
CC1=CC2=C(NCC(=NO)C2=C)S1 | C=C1C(=NO)CNc2sc(C)cc21 | false | CCC1CCC2CC(C)CC2C1C | C=C1C(=N)CNc2sccc21 | 194.259 | 55.8012 | 2.32542 | 4 | 2 | 23 | 44.62 |
CC1CC=NN=C2SNC(C1)=C2N | CC1CC=NN=C2SNC(=C2N)C1 | false | CC1CCCCC2CCC(C1)C2C | C1=NN=C2C=C(CCC1)NS2 | 196.279 | 56.2651 | 1.2223 | 5 | 2 | 25 | 62.77 |
ONC(=S)N1C(C=C)=CC=C1C=C | C=Cc1ccc(C=C)n1C(=S)NO | false | CCC(C)C1C(CC)CCC1CC | c1cc[nH]c1 | 194.259 | 57.5322 | 1.8859 | 3 | 2 | 23 | 37.19 |
C=C1CC2(OC2S(=O)(=O)C#C)C=C1 | C#CS(=O)(=O)C1OC12C=CC(=C)C2 | false | CCC(C)(C)C1CC12CCC(C)C2 | C=C1C=CC2(CO2)C1 | 196.227 | 48.2538 | 0.6031 | 3 | 0 | 21 | 46.67 |
NC1=CC(=O)C2=C1N=C1SC=NN21 | NC1=CC(=O)c2c1nc1scnn21 | false | CC1CC(C)C2C1CC1CCCC12 | O=C1C=Cc2nc3scnn3c21 | 192.203 | 47.3589 | 0.2867 | 6 | 1 | 17 | 73.28 |
CC(CC=C)(C(=O)CO)S(C)(=O)=O | C=CCC(C)(C(=O)CO)S(C)(=O)=O | false | CCCC(C)(C(C)CC)C(C)(C)C | 206.263 | 50.1556 | -0.0728 | 4 | 1 | 27 | 71.44 | |
CN=C1N(C)SC2=C1COC2C#N | CN=c1c2c(sn1C)C(C#N)OC2 | false | CCC1CCC2C(CC)C(C)CC12 | N=c1[nH]sc2c1COC2 | 195.247 | 47.92 | 0.71198 | 5 | 0 | 22 | 50.31 |
CC#CC1C(C2CC2)C(C)S1(=O)=O | CC#CC1C(C2CC2)C(C)S1(=O)=O | true | CCCC1C(C2CC2)C(C)C1(C)C | O=S1(=O)CC(C2CC2)C1 | 198.287 | 51.8338 | 1.2214 | 2 | 0 | 27 | 34.14 |
CCC(C(=C)C#N)S(=O)(=O)COC | C=C(C#N)C(CC)S(=O)(=O)COC | false | CCCC(C)(C)C(CC)C(C)CC | 203.263 | 49.6278 | 0.86348 | 4 | 0 | 26 | 67.16 | |
COC1CS(=O)(=O)C2=NN=CNC12 | COC1CS(=O)(=O)C2=NN=CNC21 | false | CCC1CC(C)(C)C2CCCCC12 | O=S1(=O)CCC2NC=NN=C21 | 203.223 | 47.4345 | -1.2566 | 6 | 1 | 22 | 80.12 |
CC12CS(=O)(=O)C(CC3NC3C1)O2 | CC12CC3NC3CC(O1)S(=O)(=O)C2 | false | CC12CC3CC3CC(C1)C(C)(C)C2 | O=S1(=O)CC2CC3NC3CC1O2 | 203.263 | 47.0105 | -0.3496 | 4 | 1 | 26 | 65.31 |
ON=CS(=O)(=O)N1NC2CC2C=C1 | O=S(=O)(C=NO)N1C=CC2CC2N1 | false | CCCC(C)(C)C1CCC2CC2C1 | C1=CC2CC2NN1 | 203.223 | 45.208 | -0.5439 | 5 | 2 | 22 | 82 |
C=CC1(CNC(=N)O1)C1=CSC=N1 | C=CC1(c2cscn2)CNC(=N)O1 | false | CCC1(C2CCCC2)CCC(C)C1 | N=C1NCC(c2cscn2)O1 | 195.247 | 50.8034 | 1.07897 | 4 | 2 | 22 | 58 |
NC1=C(C2OCOC2=C)C(O)=CS1 | C=C1OCOC1c1c(O)csc1N | false | CC1CCCC1C1C(C)CCC1C | C=C1OCOC1c1ccsc1 | 199.231 | 49.3142 | 1.595 | 5 | 2 | 22 | 64.71 |
CC1(CC1N)C(N)C(=C)S(N)(=O)=O | C=C(C(N)C1(C)CC1N)S(N)(=O)=O | false | CC(C(C)C1(C)CC1C)C(C)(C)C | C1CC1 | 205.283 | 50.922 | -1.1468 | 4 | 3 | 28 | 112.2 |
CC1(N)CC(N)C(C1)C1=NC=NS1 | CC1(N)CC(N)C(c2ncns2)C1 | false | CC1CC(C)(C)CC1C1CCCC1 | c1nsc(C2CCCC2)n1 | 198.295 | 52.4518 | 0.4602 | 5 | 2 | 27 | 77.82 |
C1OC2C1N=CNNC1=C2SC=C1 | C1=NC2COC2c2sccc2NN1 | false | C1CCC2CCC2C2CCCC2C1 | C1=NC2COC2c2sccc2NN1 | 195.247 | 52.0504 | 1.1464 | 5 | 2 | 22 | 45.65 |
CC12CC3C1C=CCOC3S2(=O)=O | CC12CC3C1C=CCOC3S2(=O)=O | true | CC1(C)C2CCCCC3C2CC31C | O=S1(=O)C2CC3C2C=CCOC31 | 200.259 | 47.8018 | 0.7221 | 3 | 0 | 25 | 43.37 |
CCOCCC=CN(O)C(=S)NN | CCOCCC=CN(O)C(=S)NN | true | CCCCCCCC(C)C(C)CC | 205.283 | 53.7966 | 0.3661 | 4 | 3 | 28 | 70.75 | |
CC(=C)C(C=NN)C1=C(O)SN=N1 | C=C(C)C(C=NN)c1nnsc1O | false | CCCC(C(C)C)C1CCCC1C | c1csnn1 | 198.251 | 51.8082 | 0.8479 | 6 | 2 | 23 | 84.39 |
O=S(=O)(C=NOC1C=CC=C1)C#C | C#CS(=O)(=O)C=NOC1C=CC=C1 | false | CCC(C)(C)CCCC1CCCC1 | C1=CCC=C1 | 197.215 | 49.3978 | 0.4464 | 4 | 0 | 20 | 55.73 |
OC1(CC=O)C=NN(C=N)S1(=O)=O | N=CN1N=CC(O)(CC=O)S1(=O)=O | false | CCCC1(C)CCC(CC)C1(C)C | O=S1(=O)CC=NN1 | 205.195 | 43.6653 | -1.49773 | 6 | 2 | 20 | 110.89 |
OCC(=O)CN(C=N)C1=CC=NS1 | N=CN(CC(=O)CO)c1ccns1 | false | CCC(C)CC(CC)C1CCCC1 | c1cnsc1 | 199.235 | 50.3365 | 0.11797 | 5 | 2 | 22 | 77.28 |
O=CC1=CC2=NC(CC#N)CN2S1 | N#CCC1CN2SC(C=O)=CC2=N1 | false | CCCC1CC2CC(CC)CC2C1 | C1=CC2=NCCN2S1 | 193.231 | 49.897 | 0.72738 | 5 | 0 | 20 | 56.46 |
NC(=S)NNC1(CO)C2CC1NC2 | NC(=S)NNC1(CO)C2CNC1C2 | false | CCC1(CCC(C)C)C2CCC1C2 | C1NC2CC1C2 | 202.283 | 52.7713 | -1.953 | 4 | 5 | 27 | 82.34 |
CC(C)CNC1=C(O)SC(=N)N1C | CC(C)CNc1c(O)sc(=N)n1C | false | CC(C)CCC1C(C)CC(C)C1C | N=c1[nH]ccs1 | 201.295 | 54.1372 | 1.33957 | 5 | 3 | 28 | 61.04 |
OC12CCS(=O)(=O)C1C(=O)CC=C2 | O=C1CC=CC2(O)CCS(=O)(=O)C12 | false | CC1CCCC2(C)CCC(C)(C)C12 | O=C1CC=CC2CCS(=O)(=O)C12 | 202.231 | 45.9056 | -0.5664 | 4 | 1 | 23 | 71.44 |
CC1OC1CNC(=N)N(C)C(N)=S | CC1OC1CNC(=N)N(C)C(N)=S | true | CC(C)C(C)C(C)CCC1CC1C | C1CO1 | 202.283 | 54.6128 | -0.52653 | 3 | 3 | 27 | 77.67 |
COCC1CC1C#CC1=CSN=C1 | COCC1CC1C#Cc1cnsc1 | false | CCCC1CC1CCC1CCCC1 | C(#CC1CC1)c1cnsc1 | 193.271 | 52.465 | 1.7771 | 3 | 0 | 24 | 22.12 |
ClC1=C(NC=O)C2=NCCN2C=C1 | O=CNC1=C(Cl)C=CN2CCN=C12 | false | CCCC1C(C)CCC2CCCC21 | C1=CC2=NCCN2C=C1 | 197.625 | 50.2267 | 0.4242 | 3 | 1 | 21 | 44.7 |
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