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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
COC(C=C)C1=C(CC#C)C=CS1 | C#CCc1ccsc1C(C=C)OC | false | CCCC1CCCC1C(CC)CC | c1ccsc1 | 192.283 | 56.803 | 2.7973 | 2 | 0 | 25 | 9.23 |
NN=CC1=C(CCCN1)S(O)(=O)=O | NN=CC1=C(S(=O)(=O)O)CCCN1 | false | CCCC1CCCCC1C(C)(C)C | C1=CNCCC1 | 205.239 | 48.4907 | -0.5863 | 5 | 3 | 24 | 104.78 |
CCCOC1=CC(C#C)=C(OC)S1 | C#Cc1cc(OCCC)sc1OC | false | CCCCC1CC(CC)C(CC)C1 | c1ccsc1 | 196.271 | 54.592 | 2.5268 | 3 | 0 | 25 | 18.46 |
C1NC2C=CC3=NN=C(S3)C=CC12 | C1=CC2CNC2C=Cc2nnc1s2 | false | C1CC2CCC3CCC3CCC1C2 | C1=CC2CNC2C=Cc2nnc1s2 | 191.259 | 53.2577 | 1.1661 | 4 | 1 | 22 | 37.81 |
COC1=C(C2CN2S1(=O)=O)C(N)=O | COC1=C(C(N)=O)C2CN2S1(=O)=O | false | CCC1C(C(C)C)C2CC2C1(C)C | O=S1(=O)C=CC2CN21 | 204.207 | 42.6432 | -1.6427 | 4 | 1 | 21 | 89.47 |
CC1NC1C1=C(CC2CC2)SC=C1 | CC1NC1c1ccsc1CC1CC1 | false | CC1CC1C1CCCC1CC1CC1 | c1cc(C2CN2)c(CC2CC2)s1 | 193.315 | 56.0857 | 2.7334 | 2 | 1 | 28 | 21.94 |
N1C2C(N3N=CC=C23)C2=NSC=C12 | c1cc2n(n1)C1c3nscc3NC21 | false | C1CC2CC3C4CCCC4C3C2C1 | c1cc2n(n1)C1c3nscc3NC21 | 190.231 | 48.8437 | 1.4092 | 5 | 1 | 19 | 42.74 |
ClC1=CC=NN2C3=NCCC3N=C12 | ClC1=CC=NN2C1=NC1CCN=C12 | false | CC1CCCC2C1CC1CCCC12 | C1=CC2=NC3CCN=C3N2N=C1 | 194.625 | 52.409 | 0.9934 | 4 | 0 | 20 | 40.32 |
NC1=NSN=C1C(CC#N)=CC=C | C=CC=C(CC#N)c1nsnc1N | false | CCCC(CCC)C1CCCC1C | c1cnsn1 | 192.247 | 52.7254 | 1.60338 | 5 | 1 | 21 | 75.59 |
CC(=C)C1=C(NC(=N)S1)N1CCC1 | C=C(C)c1sc(=N)[nH]c1N1CCC1 | false | CC1CC(C(C)C)C(C2CCC2)C1 | N=c1[nH]c(N2CCC2)cs1 | 195.291 | 56.0624 | 1.79887 | 3 | 2 | 26 | 42.88 |
C=CC(=C)C(NC=O)S(=O)(=O)C=O | C=CC(=C)C(NC=O)S(=O)(=O)C=O | true | CCCC(C(C)CC)C(C)(C)CC | 203.219 | 47.995 | -0.5943 | 4 | 1 | 22 | 80.31 | |
CCC1(O)C=NNC(=S)NC1C=C | C=CC1NC(=S)NN=CC1(O)CC | false | CCC1CC(C)CCCC1(C)CC | S=C1NCCC=NN1 | 199.279 | 56.5872 | 0.1456 | 3 | 3 | 26 | 56.65 |
NN=C1CC2=C(O)SN=C2C(=C)C1 | C=C1CC(=NN)Cc2c1nsc2O | false | CCC1CC(C)C2CCC(C)C2C1 | C=C1CC(=N)Cc2csnc21 | 195.247 | 52.7562 | 1.1228 | 5 | 2 | 22 | 71.5 |
NN=CC=NN1C(=O)SC=C1C#C | C#Cc1csc(=O)n1N=CC=NN | false | CCCCCC1C(C)CCC1CC | O=c1[nH]ccs1 | 194.219 | 53.0834 | -0.3305 | 6 | 1 | 19 | 72.74 |
CCC(=CCO)N1SC(=O)C=C1O | CCC(=CCO)n1sc(=O)cc1O | false | CCCC(CC)C1CC(C)CC1C | O=c1cc[nH]s1 | 201.247 | 51.8936 | 0.8586 | 5 | 2 | 24 | 62.46 |
CNCC(=C)C1C=CC(O)S1(=O)=O | C=C(CNC)C1C=CC(O)S1(=O)=O | false | CCCC(C)C1CCC(C)C1(C)C | O=S1(=O)CC=CC1 | 203.263 | 50.9213 | -0.5664 | 4 | 2 | 26 | 66.4 |
C1C2CN1C1=NSC3=C1C2C=CC3 | C1=CC2c3c(nsc3C1)N1CC2C1 | false | C1CC2CCC3C4CC(C4)C(C1)C23 | C1=CC2c3c(nsc3C1)N1CC2C1 | 190.271 | 53.402 | 1.7888 | 3 | 0 | 23 | 16.13 |
O=C1CC(C2=CCCC2)S(=O)(=O)C1 | O=C1CC(C2=CCCC2)S(=O)(=O)C1 | true | CC1CC(C2CCCC2)C(C)(C)C1 | O=C1CC(C2=CCCC2)S(=O)(=O)C1 | 200.259 | 49.1328 | 0.8529 | 3 | 0 | 25 | 51.21 |
CN=C1CC2=CSN=C2NCCN1 | CN=C1Cc2csnc2NCCN1 | false | CCC1CCCCC2CCCC2C1 | N=C1Cc2csnc2NCCN1 | 196.279 | 55.6694 | 0.729 | 4 | 2 | 25 | 49.31 |
NC(=S)N1CC1C1=CC2CCC1N2 | NC(=S)N1CC1C1=CC2CCC1N2 | true | CC(C)C1CC1C1CC2CCC1C2 | C1=C(C2CN2)C2CCC1N2 | 195.291 | 55.3081 | -0.0252 | 2 | 2 | 26 | 41.06 |
CC12NN=CC1(C)NS(=O)(=O)C=C2 | CC12C=CS(=O)(=O)NC1(C)C=NN2 | false | CC1(C)CCC2(C)CCCC2(C)C1 | O=S1(=O)C=CC2NN=CC2N1 | 201.251 | 49.6332 | -0.4605 | 4 | 2 | 24 | 70.56 |
O=C1CS(=O)(=O)C=CNN=CCO1 | O=C1CS(=O)(=O)C=CNN=CCO1 | true | CC1CCCCCCCC(C)(C)C1 | O=C1CS(=O)(=O)C=CNN=CCO1 | 204.207 | 45.5135 | -0.9954 | 6 | 1 | 21 | 84.83 |
O=S1(=O)NC2(CC3C(C=C2)C13)C#C | C#CC12C=CC3C(C1)C3S(=O)(=O)N2 | false | CCC12CCC3C(C1)C3C(C)(C)C2 | O=S1(=O)NC2C=CC3C(C2)C31 | 195.243 | 48.1445 | -0.1341 | 2 | 1 | 22 | 46.17 |
CC1OC(ON2N=CC(Cl)=C12)C=C | C=CC1OC(C)c2c(Cl)cnn2O1 | false | CCC1CC(C)C2C(C)CCC2C1 | c1cc2n(n1)OCOC2 | 200.625 | 47.302 | 1.5684 | 4 | 0 | 22 | 36.28 |
OCC1CS(=O)(=O)C1(NN=C)C=C | C=CC1(NN=C)C(CO)CS1(=O)=O | false | CCCC1(CC)C(CC)CC1(C)C | O=S1(=O)CCC1 | 204.251 | 49.9753 | -0.8892 | 5 | 2 | 25 | 78.76 |
CC1=CCOC(C11CN1)S(O)(=O)=O | CC1=CCOC(S(=O)(=O)O)C12CN2 | false | CC1CCCC(C(C)(C)C)C12CC2 | C1=CC2(CN2)COC1 | 205.235 | 45.7793 | -0.4812 | 4 | 2 | 24 | 85.54 |
NCC(=C)C1=C(C=C)C(Cl)=C(N)S1 | C=Cc1c(C(=C)CN)sc(N)c1Cl | false | CCC(C)C1CC(C)C(C)C1CC | c1ccsc1 | 214.721 | 61.9208 | 2.5986 | 3 | 2 | 24 | 52.04 |
CCC(CC1=C(Cl)C(Cl)=CN1)=NO | CCC(Cc1[nH]cc(Cl)c1Cl)=NO | false | CCC(CC)CC1CCC(C)C1C | c1cc[nH]c1 | 221.087 | 54.0292 | 3.1042 | 2 | 2 | 23 | 48.38 |
COCC1CC1N1C=CCNC1=S | COCC1CC1N1C=CCNC1=S | true | CCCC1CC1C1CCCCC1C | S=C1NCC=CN1C1CC1 | 198.291 | 55.3507 | 0.7251 | 2 | 1 | 27 | 24.5 |
CC1(CN)C2CNS(=O)(=O)C12CO | CC1(CN)C2CNS(=O)(=O)C21CO | false | CCC1(C)C2CCC(C)(C)C21CC | O=S1(=O)NCC2CC21 | 206.267 | 47.3907 | -1.7547 | 4 | 3 | 27 | 92.42 |
O=S1(=O)C=NC2=C1C1CC(CN1)O2 | O=S1(=O)C=NC2=C1C1CC(CN1)O2 | true | CC1(C)CCC2CC3CCC(C3)C21 | O=S1(=O)C=NC2=C1C1CC(CN1)O2 | 200.219 | 45.7185 | -0.6271 | 5 | 1 | 21 | 67.76 |
CNC(C#N)S(=O)(=O)C=NN(C)C | CNC(C#N)S(=O)(=O)C=NN(C)C | true | CCC(CC)C(C)(C)CCC(C)C | 204.255 | 49.5595 | -1.02482 | 6 | 1 | 25 | 85.56 | |
CN(CCC1=CSN=C1CN)N=C | C=NN(C)CCc1csnc1CN | false | CCC(C)CCC1CCCC1CC | c1cnsc1 | 198.295 | 55.8884 | 0.6917 | 5 | 1 | 27 | 54.51 |
CC(C)(NC(N)=S)C=CC(=O)CO | CC(C)(C=CC(=O)CO)NC(N)=S | false | CCC(C)CCC(C)(C)CC(C)C | 202.279 | 55.2329 | -0.2842 | 3 | 3 | 27 | 75.35 | |
C=CC1OC(C=C)=CC2=C1C=CS2 | C=CC1=Cc2sccc2C(C=C)O1 | false | CCC1CC(CC)C2CCCC2C1 | C1=Cc2sccc2CO1 | 190.267 | 56.516 | 3.5323 | 2 | 0 | 23 | 9.23 |
CCC(=O)C1(CN(C1)C(N)=S)C=O | CCC(=O)C1(C=O)CN(C(N)=S)C1 | false | CCC(C)C1(CC)CC(C(C)C)C1 | C1CNC1 | 200.263 | 52.1534 | -0.29 | 3 | 1 | 25 | 63.4 |
NC1C2C1C(CC2O)C1=NSC=N1 | NC1C2C(O)CC(c3ncsn3)C12 | false | CC1CC(C2CCCC2)C2C(C)C12 | c1nc(C2CCC3CC32)ns1 | 197.263 | 48.2292 | -0.0404 | 5 | 2 | 24 | 72.03 |
CC1(C)C2CC(C1(C)C#N)S2(=O)=O | CC1(C)C2CC(C1(C)C#N)S2(=O)=O | true | CCC1(C)C2CC(C2(C)C)C1(C)C | O=S1(=O)C2CCC1C2 | 199.275 | 48.6138 | 1.11178 | 3 | 0 | 26 | 57.93 |
CCC1OCC2=C1SN(C=O)C2=O | CCC1OCc2c1sn(C=O)c2=O | false | CCC1CC2C(CC)CCC2C1C | O=c1[nH]sc2c1COC2 | 199.231 | 48.5485 | 0.9294 | 5 | 0 | 22 | 48.3 |
CCC(N)C(CC=C)C1=NN=CS1 | C=CCC(c1nncs1)C(N)CC | false | CCCC(C(C)CC)C1CCCC1 | c1nncs1 | 197.307 | 55.7304 | 1.9351 | 4 | 1 | 28 | 51.8 |
CON1C2CC3COC2C3S1(=O)=O | CON1C2CC3COC2C3S1(=O)=O | true | CCC1C2CC3CCC2C3C1(C)C | O=S1(=O)NC2CC3COC2C31 | 205.235 | 43.1908 | -0.6509 | 4 | 0 | 24 | 55.84 |
CNC1=NCS(=O)(=O)CN1CC=O | CNC1=NCS(=O)(=O)CN1CC=O | true | CCCC1CC(C)(C)CCC1CC | O=S1(=O)CN=CNC1 | 205.239 | 47.9185 | -1.5939 | 6 | 1 | 24 | 78.84 |
NCC1=CC(O)=C(Cl)C(=N)N1C=N | N=Cn1c(CN)cc(O)c(Cl)c1=N | false | CCC1CC(C)C(C)C(C)C1CC | N=c1cccc[nH]1 | 200.629 | 49.0346 | 0.24044 | 5 | 4 | 22 | 98.88 |
CC12COC3(CC1OCS3(=O)=O)C2 | CC12COC3(CC1OCS3(=O)=O)C2 | true | CC12CCC3(CC1CCC3(C)C)C2 | O=S1(=O)COC2CC13CC2CO3 | 204.247 | 44.6838 | 0.2841 | 4 | 0 | 25 | 52.6 |
OC1=C(CNC=N)C(=NS1)C1CO1 | N=CNCc1c(C2CO2)nsc1O | false | CCCCC1C(C)CCC1C1CC1 | c1cc(C2CO2)ns1 | 199.235 | 48.0952 | 0.61667 | 5 | 3 | 22 | 81.53 |
CCCC(=N)N1CC2=CNSC2=N1 | CCCC(=N)N1CC2=CNSC2=N1 | true | CCCC(C)C1CC2CCCC2C1 | C1=C2CNN=C2SN1 | 196.279 | 55.5854 | 1.52817 | 4 | 2 | 25 | 51.48 |
CCC(C)C1=C(Cl)C(Cl)=C(N1)C=C | C=Cc1[nH]c(C(C)CC)c(Cl)c1Cl | false | CCC(C)C1CC(CC)C(C)C1C | c1cc[nH]c1 | 218.127 | 59.6097 | 4.478 | 0 | 1 | 26 | 15.79 |
CCC12COC(C1)C(N2)S(O)(=O)=O | CCC12COC(C1)C(S(=O)(=O)O)N2 | false | CCC12CCC(C1)C(C(C)(C)C)C2 | C1OC2CNC1C2 | 207.251 | 45.8513 | -0.2588 | 4 | 2 | 26 | 75.63 |
CCC=C1CCC2=C(C1)NC=C2Cl | CCC=C1CCc2c(Cl)c[nH]c2C1 | false | CCCC1CCC2C(C)CCC2C1 | C=C1CCc2cc[nH]c2C1 | 195.693 | 56.2017 | 3.4932 | 0 | 1 | 27 | 15.79 |
NCCCC1=C(SN=C1)C(=C)CO | C=C(CO)c1sncc1CCCN | false | CCCCC1CCCC1C(C)CC | c1cnsc1 | 198.291 | 55.6092 | 1.0399 | 4 | 2 | 27 | 59.14 |
OC1=C(N=NS1)C1C=CCNC=N1 | Oc1snnc1C1C=CCNC=N1 | false | CC1CCCC1C1CCCCCC1 | C1=CC(c2csnn2)N=CNC1 | 196.235 | 49.9495 | 0.4725 | 6 | 2 | 21 | 70.4 |
CC(CNC=N)NC(=S)N(C)C=C | C=CN(C)C(=S)NC(C)CNC=N | false | CCCCC(C)CC(C)C(C)CC | 200.311 | 59.9421 | 0.52137 | 2 | 3 | 29 | 51.15 | |
CCC1=NN2C(=O)SC=C2C2NC12 | CCC1=Nn2c(csc2=O)C2NC12 | false | CCC1CC2C(C)CCC2C2CC12 | O=c1scc2n1N=CC1NC21 | 195.247 | 51.3677 | 0.5504 | 5 | 1 | 22 | 56.3 |
O=CON1C=CC2(CN2)CS1(=O)=O | O=CON1C=CC2(CN2)CS1(=O)=O | true | CCCC1CCC2(CC2)CC1(C)C | O=S1(=O)CC2(C=CN1)CN2 | 204.207 | 42.6485 | -1.4245 | 5 | 1 | 21 | 85.62 |
CC1OC(C)(C=C1)C1=CNSC1=N | CC1C=CC(C)(c2c[nH]sc2=N)O1 | false | CC1CCC(C)(C2CCCC2C)C1 | N=c1s[nH]cc1C1C=CCO1 | 196.275 | 51.5634 | 1.74577 | 3 | 2 | 25 | 48.87 |
CCC1(C=C)C=C(CO)CS1(=O)=O | C=CC1(CC)C=C(CO)CS1(=O)=O | false | CCC1CC(C)(C)C(CC)(CC)C1 | O=S1(=O)CC=CC1 | 202.275 | 52.1746 | 0.6683 | 3 | 1 | 27 | 54.37 |
CCCC1=CCS(=O)(=O)C1=NOC | CCCC1=CCS(=O)(=O)C1=NOC | true | CCCC1CCC(C)(C)C1CCC | N=C1C=CCS1(=O)=O | 203.263 | 51.2218 | 1.1012 | 4 | 0 | 26 | 55.73 |
CC1CNCC2(CC2)S(=O)(=O)CO1 | CC1CNCC2(CC2)S(=O)(=O)CO1 | true | CC1CCCC2(CC2)C(C)(C)CC1 | O=S1(=O)COCCNCC12CC2 | 205.279 | 49.1685 | -0.1004 | 4 | 1 | 28 | 55.4 |
CN1C=C(COC2COC2)SC1=O | Cn1cc(COC2COC2)sc1=O | false | CC1CC(CCC2CCC2)CC1C | O=c1[nH]cc(COC2COC2)s1 | 201.247 | 48.956 | 0.3622 | 5 | 0 | 24 | 40.46 |
CC12CNC(CS(=O)(=O)C1O)C2=O | CC12CNC(CS(=O)(=O)C1O)C2=O | true | CC1C2CCC1(C)C(C)C(C)(C)C2 | O=C1C2CNC1CS(=O)(=O)C2 | 205.235 | 44.6983 | -1.7196 | 5 | 2 | 24 | 83.47 |
CC1(C=CC(=N1)N1CC1)S(N)(=O)=O | CC1(S(N)(=O)=O)C=CC(N2CC2)=N1 | false | CC(C)(C)C1(C)CCC(C2CC2)C1 | C1=CC(N2CC2)=NC1 | 201.251 | 49.6602 | -0.725 | 4 | 1 | 24 | 75.53 |
CNC(=S)NC1=C(CO)CC=CC1 | CNC(=S)NC1=C(CO)CC=CC1 | true | CCC(C)CC1CCCCC1CC | C1=CCC=CC1 | 198.291 | 57.2792 | 0.6767 | 2 | 3 | 27 | 44.29 |
ON1C2=CSC=C2C2(CC2)CC1=N | N=C1CC2(CC2)c2cscc2N1O | false | CC1CC2(CC2)C2CCCC2C1C | N=C1CC2(CC2)c2cscc2N1 | 194.259 | 51.8402 | 2.35627 | 3 | 2 | 23 | 47.32 |
CNC(=S)N1NCCOC=C1C=C | C=CC1=COCCNN1C(=S)NC | false | CCC(C)C1CCCCCC1CC | C1=COCCNN1 | 199.279 | 55.7314 | 0.3549 | 3 | 2 | 26 | 36.53 |
CC(C)C1=C(C)N=C(N1)S(N)(=O)=O | Cc1nc(S(N)(=O)=O)[nH]c1C(C)C | false | CC(C)C1CC(C(C)(C)C)CC1C | c1c[nH]cn1 | 203.267 | 48.7869 | 0.48892 | 3 | 2 | 26 | 88.84 |
NC=CC(=O)C(=NN=C)S(O)(=O)=O | C=NN=C(C(=O)C=CN)S(=O)(=O)O | false | CCCC(C)C(CCC)C(C)(C)C | 205.195 | 46.867 | -1.0702 | 6 | 2 | 20 | 122.18 | |
COC=CC1=C2CC(C)N=C2SN1 | COC=CC1=C2CC(C)N=C2SN1 | true | CCCCC1CCC2CC(C)CC12 | C1=C2CCN=C2SN1 | 196.275 | 55.4157 | 1.8427 | 4 | 1 | 25 | 33.62 |
S=C1NCC(=CC2CCCN12)C#N | N#CC1=CC2CCCN2C(=S)NC1 | false | CCC1CCC(C)C2CCCC2C1 | S=C1NCC=CC2CCCN12 | 193.275 | 54.0247 | 0.78888 | 2 | 1 | 24 | 39.06 |
NC1C2NC2C=C1C1=CN=C(N)S1 | Nc1ncc(C2=CC3NC3C2N)s1 | false | CC1CCC(C2CC3CC3C2C)C1 | C1=C(c2cncs2)CC2NC12 | 194.263 | 53.1905 | -0.21 | 5 | 3 | 23 | 86.87 |
NC1=CC2=C(S1)C1=C(S2)C=CC1=C | C=C1C=Cc2sc3cc(N)sc3c21 | false | CC1CC2CC3CCC(C)C3C2C1 | C=C1C=Cc2sc3ccsc3c21 | 205.307 | 62.1824 | 3.585 | 3 | 1 | 20 | 26.02 |
CC1=CCNC1C1=C(CO)C=NS1 | CC1=CCNC1c1sncc1CO | false | CCC1CCCC1C1CCCC1C | C1=CC(c2ccns2)NC1 | 196.275 | 52.5375 | 1.226 | 4 | 2 | 25 | 45.15 |
ClC1=C2OC=CNC(=O)NN2C=C1 | O=c1[nH]ccoc2c(Cl)ccn2[nH]1 | false | CC1CCCCC2C(C)CCC2C1 | O=c1[nH]ccoc2cccn2[nH]1 | 199.597 | 47.2724 | 1.3265 | 3 | 2 | 19 | 66.2 |
C=CC1CC1C1(CNS1(=O)=O)C=C | C=CC1CC1C1(C=C)CNS1(=O)=O | false | CCC1CC1C1(CC)CCC1(C)C | O=S1(=O)NCC1C1CC1 | 199.275 | 51.6445 | 0.6663 | 2 | 1 | 26 | 46.17 |
CCN(C)C1=C(O)NC2=C1SC=N2 | CCN(C)c1c(O)[nH]c2ncsc12 | false | CCC(C)C1C(C)CC2CCCC21 | c1cc2scnc2[nH]1 | 197.263 | 54.5795 | 1.7861 | 4 | 2 | 24 | 52.15 |
C=CC1(CCN1)C(=C)S(=O)(=O)C#N | C=CC1(C(=C)S(=O)(=O)C#N)CCN1 | false | CCC(C)(C)C(C)C1(CC)CCC1 | C1CNC1 | 198.247 | 49.2205 | 0.31408 | 4 | 1 | 23 | 69.96 |
CN(C)C1=NCC2=C1SC(C)=C2N | Cc1sc2c(c1N)CN=C2N(C)C | false | CC(C)C1CCC2C(C)C(C)CC12 | C1=NCc2ccsc21 | 195.291 | 57.3964 | 1.46052 | 4 | 1 | 26 | 41.62 |
CC1NC2(C)CC1C(=CN)S2(=O)=O | CC1NC2(C)CC1C(=CN)S2(=O)=O | true | CCC1C2CC(C)(CC2C)C1(C)C | C=C1C2CNC(C2)S1(=O)=O | 202.279 | 50.2999 | -0.0709 | 4 | 2 | 27 | 72.19 |
O=S1(=O)CCC(N1)=NC1=CSN=C1 | O=S1(=O)CCC(=Nc2cnsc2)N1 | false | CC1(C)CCC(CC2CCCC2)C1 | O=S1(=O)CCC(=Nc2cnsc2)N1 | 217.275 | 50.7485 | 0.4962 | 5 | 1 | 20 | 71.42 |
CCNC(C)C1=NS(=O)(=O)C(C)=C1 | CCNC(C)C1=NS(=O)(=O)C(C)=C1 | true | CCCC(C)C1CC(C)C(C)(C)C1 | O=S1(=O)C=CC=N1 | 202.279 | 53.2505 | 0.6726 | 3 | 1 | 27 | 58.53 |
CC(NC1=NC(O)=CO1)S(C)(=O)=O | CC(Nc1nc(O)co1)S(C)(=O)=O | false | CC1CCC(CC(C)C(C)(C)C)C1 | c1cocn1 | 206.223 | 46.0963 | 0.1827 | 6 | 2 | 23 | 92.43 |
NN=C(CC=C)C1C=NOS1(=O)=O | C=CCC(=NN)C1C=NOS1(=O)=O | false | CCCC(CC)C1CCCC1(C)C | O=S1(=O)CC=NO1 | 203.223 | 48.7212 | -0.4084 | 6 | 1 | 22 | 94.11 |
CC12NC1CC1=C2C=NNC(=S)N1 | CC12NC1CC1=C2C=NNC(=S)N1 | true | CC1CCCC2C(C1)CC1CC12C | S=C1NN=CC2=C(CC3NC23)N1 | 194.263 | 54.3331 | -0.1618 | 3 | 3 | 23 | 58.36 |
CC#CC12C=NOC1C1=CSC=C21 | CC#CC12C=NOC1c1cscc12 | false | CCCC12CCCC1C1CCCC12 | C1=NOC2c3cscc3C12 | 189.239 | 51.765 | 2.0799 | 3 | 0 | 20 | 21.59 |
NC(=S)N1C2CC1(CCC2=O)C#C | C#CC12CCC(=O)C(C1)N2C(N)=S | false | CCC12CCC(C)C(C1)C2C(C)C | O=C1CCC2CC1N2 | 194.259 | 52.8344 | 0.0392 | 2 | 1 | 23 | 46.33 |
O=C1CC(C1C1CN1)S(=O)(=O)C#N | N#CS(=O)(=O)C1CC(=O)C1C1CN1 | false | CCC(C)(C)C1CC(C)C1C1CC1 | O=C1CCC1C1CN1 | 200.219 | 43.2255 | -1.18832 | 5 | 1 | 21 | 96.94 |
CN=CNCCN(C=O)S(C)(=O)=O | CN=CNCCN(C=O)S(C)(=O)=O | true | CCCCCCC(CC)C(C)(C)C | 207.255 | 50.0325 | -1.3479 | 4 | 1 | 26 | 78.84 | |
CC1CCOS(=O)(=O)C2CCC12N | CC1CCOS(=O)(=O)C2CCC12N | true | CC1CCCC(C)(C)C2CCC12C | O=S1(=O)OCCCC2CCC21 | 205.279 | 48.5932 | 0.2325 | 4 | 1 | 28 | 69.39 |
CC1=C(Cl)C=C(Cl)C(CN)=C1C=C | C=Cc1c(C)c(Cl)cc(Cl)c1CN | false | CCC1C(C)CC(C)C(C)C1CC | c1ccccc1 | 216.111 | 59.1814 | 3.40352 | 1 | 1 | 24 | 26.02 |
CNC(=S)N(OCC1(C)CN1)C=C | C=CN(OCC1(C)CN1)C(=S)NC | false | CCC(C)C(CC)CCC1(C)CC1 | C1CN1 | 201.295 | 56.0534 | 0.2297 | 3 | 2 | 28 | 46.44 |
CNCCS(=O)(=O)C(=O)CC#CC | CC#CCC(=O)S(=O)(=O)CCNC | false | CCCCC(C)C(C)(C)CCCC | 203.263 | 50.7875 | -0.4394 | 4 | 1 | 26 | 63.24 | |
OCC1=C(OC2=C1SC=C2O)C=C | C=Cc1oc2c(O)csc2c1CO | false | CCC1CC2C(C)CCC2C1CC | c1cc2sccc2o1 | 196.227 | 51.7696 | 2.3352 | 4 | 2 | 21 | 53.6 |
CC1(C)CC(C)(C1)NS(=O)(=O)C#N | CC1(C)CC(C)(NS(=O)(=O)C#N)C1 | false | CCC(C)(C)CC1(C)CC(C)(C)C1 | C1CCC1 | 202.279 | 49.0885 | 0.96558 | 3 | 1 | 27 | 69.96 |
CC1C(NC(=N)NC(=S)N1O)C=C | C=CC1NC(=N)NC(=S)N(O)C1C | false | CCC1CC(C)CC(C)C(C)C1C | N=C1NCCNC(=S)N1 | 200.267 | 53.6686 | 0.03317 | 3 | 4 | 25 | 71.38 |
CC(C)NC(C)CC1=NSN=C1N | CC(C)NC(C)Cc1nsnc1N | false | CC(C)CC(C)CC1CCCC1C | c1cnsn1 | 200.311 | 55.7591 | 1.0493 | 5 | 2 | 29 | 63.83 |
CC(N)C(C)(C)C1=C(N)SC=C1O | CC(N)C(C)(C)c1c(O)csc1N | false | CC1CCC(C)C1C(C)(C)C(C)C | c1ccsc1 | 200.307 | 57.0716 | 1.6607 | 4 | 3 | 29 | 72.27 |
CNC1C2NNS(=O)(=O)C1C1OC21 | CNC1C2NNS(=O)(=O)C1C1OC21 | true | CCC1C2CCC(C)(C)C1C1CC21 | O=S1(=O)NNC2CC1C1OC21 | 205.239 | 44.2759 | -2.4698 | 5 | 3 | 24 | 82.76 |
C=C(C1CO1)C1C(NS1(=O)=O)C#C | C#CC1NS(=O)(=O)C1C(=C)C1CO1 | false | CCC1CC(C)(C)C1C(C)C1CC1 | C=C(C1CO1)C1CNS1(=O)=O | 199.231 | 47.3445 | -0.7552 | 3 | 1 | 22 | 58.7 |
CC(NC(=S)NC(C)=NC=N)C#C | C#CC(C)NC(=S)NC(C)=NC=N | false | CCCC(C)CC(C)CC(C)CC | 196.279 | 59.0571 | 0.49767 | 2 | 3 | 25 | 60.27 | |
NC1=C2OC(=C)CC3NC3C2=CS1 | C=C1CC2NC2c2csc(N)c2O1 | false | CC1CC2CC2C2CCC(C)C2C1 | C=C1CC2NC2c2cscc2O1 | 194.259 | 52.7811 | 1.6394 | 4 | 2 | 23 | 57.19 |
CC1C2CNC3=C4C2C1C(S3)=C4Cl | CC1C2CNc3sc4c(Cl)c3C2C41 | false | CC1C2CC3CCC4C(C)C2C4C31 | c1c2sc3c1C1C(CN3)CC21 | 211.717 | 55.9547 | 3.2737 | 2 | 1 | 23 | 12.03 |
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