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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(=NN)C1=CNC2=C1C(=O)NS2 | CC(=NN)c1c[nH]c2s[nH]c(=O)c12 | false | CCC(C)C1CCC2CCC(C)C21 | O=c1[nH]sc2[nH]ccc12 | 196.235 | 53.1948 | 0.6004 | 4 | 3 | 21 | 87.03 |
CNC1C=C(CC#N)C2=NSC=C12 | CNC1C=C(CC#N)c2nscc21 | false | CCCC1CC(CC)C2CCCC12 | C1=Cc2nscc2C1 | 191.259 | 52.1217 | 1.71428 | 4 | 1 | 22 | 48.71 |
CC#CC(=C1CCCN1)S(O)(=O)=O | CC#CC(=C1CCCN1)S(=O)(=O)O | false | CCCC(C1CCCC1)C(C)(C)C | C=C1CCCN1 | 201.247 | 49.2613 | 0.4925 | 3 | 2 | 24 | 66.4 |
ON1CC2(CCC=C2C#N)NC1=S | N#CC1=CCCC12CN(O)C(=S)N2 | false | CCC1CCCC12CC(C)C(C)C2 | S=C1NCC2(C=CCC2)N1 | 195.247 | 49.8872 | 0.54828 | 3 | 2 | 22 | 59.29 |
NC1=NC2=C(S1)C(CO)=CC(=O)N2 | Nc1nc2[nH]c(=O)cc(CO)c2s1 | false | CCC1CC(C)CC2CC(C)CC12 | O=c1ccc2scnc2[nH]1 | 197.219 | 50.5759 | 0.0591 | 5 | 3 | 20 | 92 |
CC12CC(CS(N)(=O)=O)(O1)C1OC21 | CC12CC(CS(N)(=O)=O)(O1)C1OC12 | false | CC(C)(C)CC12CC(C)(C1)C1CC12 | C1C2OC1C1OC21 | 205.235 | 43.4732 | -1.0263 | 4 | 1 | 24 | 81.92 |
S=C1NC=CC2(CC3CCC3)CN12 | S=C1NC=CC2(CC3CCC3)CN12 | true | CC1CCCC2(CC3CCC3)CC12 | S=C1NC=CC2(CC3CCC3)CN12 | 194.303 | 56.2687 | 1.6328 | 1 | 1 | 27 | 15.04 |
NC1C2C(O)C1(C#C)C1=CSN=C21 | C#CC12c3csnc3C(C1N)C2O | false | CCC12C(C)C(C3CCCC31)C2C | c1snc2c1C1CC2C1 | 192.243 | 49.3482 | -0.1869 | 4 | 2 | 21 | 59.14 |
CNC1C2COC2C2=C1SC(=O)N2 | CNC1c2sc(=O)[nH]c2C2OCC12 | false | CCC1C2CCC2C2CC(C)CC12 | O=c1[nH]c2c(s1)CC1COC21 | 198.247 | 48.9234 | 0.398 | 4 | 2 | 23 | 54.12 |
NC(=S)N1OC2CC3CC1C(C2)O3 | NC(=S)N1OC2CC3CC1C(C2)O3 | true | CC(C)C1CC2CC3CC(C2)C1C3 | C1C2CC3OC1CC3NO2 | 200.263 | 49.7974 | 0.1657 | 3 | 1 | 25 | 47.72 |
CCCCC1C=CC(OC)S1(=O)=O | CCCCC1C=CC(OC)S1(=O)=O | true | CCCCC1CCC(CC)C1(C)C | O=S1(=O)CC=CC1 | 204.291 | 52.1698 | 1.5023 | 3 | 0 | 29 | 43.37 |
OC1=CSN=C1C(=C)CCCC#N | C=C(CCCC#N)c1nscc1O | false | CCCCCC(C)C1CCCC1C | c1cnsc1 | 194.259 | 52.2768 | 2.55578 | 4 | 1 | 23 | 56.91 |
C1C2=NNCC11NC2C2=CSN=C12 | c1snc2c1C1NC23CNN=C1C3 | false | C1CC2C3CC4(CCCC3C4)C2C1 | c1snc2c1C1NC23CNN=C1C3 | 192.247 | 49.7234 | 0.3456 | 5 | 2 | 21 | 49.31 |
NC1=NC(CC2CO2)S(=O)(=O)C1O | NC1=NC(CC2CO2)S(=O)(=O)C1O | true | CC1CC(CC2CC2)C(C)(C)C1C | O=S1(=O)CC=NC1CC1CO1 | 206.223 | 44.694 | -1.7946 | 6 | 2 | 23 | 105.28 |
C1NC11CNCC1OC1=NC=CS1 | c1csc(OC2CNCC23CN3)n1 | false | C1CCC(CC2CCCC23CC3)C1 | c1csc(OC2CNCC23CN3)n1 | 197.263 | 50.1334 | -0.1643 | 5 | 2 | 24 | 56.09 |
CCC1(OCS1(=O)=O)C1CN1C=N | CCC1(C2CN2C=N)OCS1(=O)=O | false | CCC1CC1C1(CC)CCC1(C)C | O=S1(=O)COC1C1CN1 | 204.251 | 47.1715 | -0.21353 | 4 | 1 | 25 | 70.23 |
CC1CCC1(O)C1=CC(Cl)=C(N)O1 | CC1CCC1(O)c1cc(Cl)c(N)o1 | false | CC1CC(C2(C)CCC2C)CC1C | c1coc(C2CCC2)c1 | 201.653 | 50.4252 | 2.1327 | 3 | 2 | 25 | 59.39 |
ClC1=C2NCCC3CN(C3)C(S2)=C1 | Clc1cc2sc1NCCC1CN2C1 | false | CC1CC2CC1CCCC1CC2C1 | c1cc2sc1NCCC1CN2C1 | 214.721 | 58.1387 | 2.6533 | 3 | 1 | 24 | 15.27 |
CC1(O)C(=C)C(N)C2=C1C=C(N)S2 | C=C1C(N)c2sc(N)cc2C1(C)O | false | CC1CC2C(C)C(C)C(C)(C)C2C1 | C=C1Cc2ccsc2C1 | 196.275 | 54.3706 | 1.1074 | 4 | 3 | 25 | 72.27 |
C1C2CC1C1C2CN=C2SC=CN12 | C1=CN2C(=NCC3C4CC(C4)C32)S1 | false | C1CC2CCC3C4CC(C4)C3C2C1 | C1=CN2C(=NCC3C4CC(C4)C32)S1 | 192.287 | 54.364 | 1.9006 | 3 | 0 | 25 | 15.6 |
CC1OCS(=O)(=O)C1(C=O)N=CN | CC1OCS(=O)(=O)C1(C=O)N=CN | true | CCCC1(CC)C(C)CCC1(C)C | O=S1(=O)CCOC1 | 206.223 | 45.8082 | -1.3404 | 5 | 1 | 23 | 98.82 |
CC1CCC1(CN)CC1=NC=NS1 | CC1CCC1(CN)Cc1ncns1 | false | CCC1(CC2CCCC2)CCC1C | c1nsc(CC2CCC2)n1 | 197.307 | 53.4984 | 1.4556 | 4 | 1 | 28 | 51.8 |
O=C1COC2=NSC(N2)=NCC=C1 | O=C1C=CCN=C2NC(=NS2)OC1 | false | CC1CCCCC2CCC(CC1)C2 | O=C1C=CCN=C2NC(=NS2)OC1 | 197.219 | 50.5627 | 0.1053 | 6 | 1 | 20 | 63.05 |
COCC1=CC2=C(C1N)C(Cl)=CN2 | COCC1=Cc2[nH]cc(Cl)c2C1N | false | CCCC1CC2CCC(C)C2C1C | C1=Cc2[nH]ccc2C1 | 198.653 | 52.5841 | 1.7113 | 2 | 2 | 24 | 51.04 |
CC1CNC(=S)NOC(CC#N)O1 | CC1CNC(=S)NOC(CC#N)O1 | true | CCCC1CCC(C)CCC(C)C1 | S=C1NCCOCON1 | 201.251 | 49.3864 | 0.04058 | 4 | 2 | 24 | 66.31 |
NC1=C2OCC(C=O)=C(N)C2=CS1 | NC1=C(C=O)COc2c1csc2N | false | CCC1CCC2C(C)CCC2C1C | C1=Cc2cscc2OC1 | 196.231 | 51.3978 | 0.5914 | 5 | 2 | 21 | 78.34 |
CC1N=CN(N)S(=O)(=O)C11CNC1 | CC1N=CN(N)S(=O)(=O)C12CNC2 | false | CC1CCC(C)C2(CCC2)C1(C)C | O=S1(=O)NC=NCC12CNC2 | 204.255 | 48.5009 | -1.7357 | 5 | 2 | 25 | 87.79 |
CC(=O)C1NC(=S)NOCC1C#C | C#CC1CONC(=S)NC1C(C)=O | false | CCC1CCCC(C)CC1C(C)C | S=C1NCCCON1 | 198.247 | 51.6134 | -0.3973 | 3 | 2 | 23 | 50.36 |
NCC(N)CCCC1=C(Cl)C=NO1 | NCC(N)CCCc1oncc1Cl | false | CCC(C)CCCC1CCCC1C | c1cnoc1 | 203.673 | 51.4808 | 0.9367 | 4 | 2 | 27 | 78.07 |
CCOC(C)=CC=CNC(=S)NN | CCOC(C)=CC=CNC(=S)NN | true | CCCC(C)CCCCC(C)CC | 201.295 | 57.5798 | 0.7782 | 3 | 3 | 28 | 59.31 | |
ClC1=C(SC(=C1)C#N)C1=CC=CO1 | N#Cc1cc(Cl)c(-c2ccco2)s1 | false | CCC1CC(C)C(C2CCCC2)C1 | c1coc(-c2cccs2)c1 | 209.657 | 51.746 | 3.53318 | 3 | 0 | 17 | 36.93 |
O=C1C2CC1C#CC1=NNC(S1)=N2 | O=C1C2C#CC3=NNC(=NC1C2)S3 | false | CC1C2CCC3CCC(C3)CC1C2 | O=C1C2C#CC3=NNC(=NC1C2)S3 | 191.215 | 50.2747 | -0.0331 | 5 | 1 | 18 | 53.82 |
OC1CCN2C1CC(C#C)S2(=O)=O | C#CC1CC2C(O)CCN2S1(=O)=O | false | CCC1CC2C(C)CCC2C1(C)C | O=S1(=O)CCC2CCCN21 | 201.247 | 47.2756 | -0.8431 | 3 | 1 | 24 | 57.61 |
C=C1CNC(=S)NC(=N)C(=C)C1=C | C=C1CNC(=S)NC(=N)C(=C)C1=C | true | CC1CCC(C)C(C)C(C)C(C)C1 | C=C1CNC(=S)NC(=N)C(=C)C1=C | 193.275 | 58.8831 | 1.10997 | 2 | 3 | 24 | 47.91 |
NCCNS(=O)(=O)NN=CCC#C | C#CCC=NNS(=O)(=O)NCCN | false | CCCCCCC(C)(C)CCCC | 204.255 | 51.0546 | -1.6218 | 4 | 3 | 25 | 96.58 | |
CNCC(COS(=O)(=O)C=C)C=C | C=CC(CNC)COS(=O)(=O)C=C | false | CCCC(CC)CCC(C)(C)CC | 205.279 | 52.6825 | 0.4979 | 4 | 1 | 28 | 55.4 | |
CC1CS(=O)(=O)C(C)NC1C(C)=C | C=C(C)C1NC(C)S(=O)(=O)CC1C | false | CC(C)C1CC(C)C(C)(C)CC1C | O=S1(=O)CCCNC1 | 203.307 | 54.1505 | 0.9312 | 3 | 1 | 30 | 46.17 |
S=C1NCC2(CC2)C2=CCCNN12 | S=C1NCC2(CC2)C2=CCCNN12 | true | CC1CCC2(CC2)C2CCCCC12 | S=C1NCC2(CC2)C2=CCCNN12 | 195.291 | 54.8094 | 0.7489 | 2 | 2 | 26 | 27.3 |
CN(O)S(=O)(=O)C#CCNCC=C | C=CCNCC#CS(=O)(=O)N(C)O | false | CCCCCCCC(C)(C)C(C)C | 204.251 | 49.312 | -0.6263 | 4 | 2 | 25 | 69.64 | |
C=CC1CN(C2CC12)S(=O)(=O)C=C | C=CC1CN(S(=O)(=O)C=C)C2CC12 | false | CCC1CC(C(C)(C)CC)C2CC12 | C1CC2CC2N1 | 199.275 | 51.4048 | 0.966 | 2 | 0 | 26 | 37.38 |
CN=C1C=C2OCC=CCCN1S2 | CN=c1cc2sn1CCC=CCO2 | false | CCC1CC2CCCCCCC1C2 | N=c1cc2sn1CCC=CCO2 | 196.275 | 53.048 | 1.4188 | 4 | 0 | 25 | 26.52 |
CC1=NC(C=C(NC=O)C#C)=CS1 | C#CC(=Cc1csc(C)n1)NC=O | false | CCCC(CC)CC1CCC(C)C1 | c1cscn1 | 192.243 | 52.8607 | 1.17162 | 3 | 1 | 21 | 41.99 |
CC1=CC(=NS1)C1=CC(O)C(=O)C1 | Cc1cc(C2=CC(O)C(=O)C2)ns1 | false | CC1CCC(C2CC(C)C(C)C2)C1 | O=C1CC=C(c2ccsn2)C1 | 195.243 | 50.4588 | 1.16862 | 4 | 1 | 22 | 50.19 |
C=CCC1NS(=O)(=O)NNCC1=O | C=CCC1NS(=O)(=O)NNCC1=O | true | CCCC1CC(C)(C)CCCC1C | O=C1CNNS(=O)(=O)NC1 | 205.239 | 46.8029 | -1.5576 | 4 | 3 | 24 | 87.3 |
NC1CCC1CN1SC(=O)C(N)=N1 | Nc1nn(CC2CCC2N)sc1=O | false | CC1CC(CC2CCC2C)CC1C | O=c1cnn(CC2CCC2)s1 | 200.267 | 51.4858 | -0.3757 | 6 | 2 | 25 | 86.93 |
CCN=C1CCS(=O)(=O)C(=O)NN1 | CCN=C1CCS(=O)(=O)C(=O)NN1 | true | CCCC1CCC(C)C(C)(C)CC1 | N=C1CCS(=O)(=O)C(=O)NN1 | 205.239 | 48.0472 | -0.5625 | 4 | 2 | 24 | 87.63 |
CC(C)=C1C(=N)NC=C1S(C)(=O)=O | CC(C)=C1C(=N)NC=C1S(C)(=O)=O | true | CC(C)C1C(C)CCC1C(C)(C)C | C=C1C=CNC1=N | 200.263 | 52.1632 | 0.78927 | 3 | 2 | 25 | 70.02 |
CC1(CCC1O)C1=C(O)SC(=O)N1 | CC1(c2[nH]c(=O)sc2O)CCC1O | false | CC1CC(C)C(C2(C)CCC2C)C1 | O=c1[nH]c(C2CCC2)cs1 | 201.247 | 49.1973 | 0.5544 | 4 | 3 | 24 | 73.32 |
CC(C)OCON1NC(=O)C(Cl)=C1 | CC(C)OCOn1cc(Cl)c(=O)[nH]1 | false | CC(C)CCCC1CC(C)C(C)C1 | O=c1cc[nH][nH]1 | 206.629 | 47.7307 | 0.6409 | 4 | 1 | 24 | 56.25 |
CN1C2CC2N(N)C(=S)NCC1=O | CN1C(=O)CNC(=S)N(N)C2CC21 | false | CC1CCC(C)C(C)C2CC2C1C | O=C1CNC(=S)NC2CC2N1 | 200.267 | 51.5901 | -1.3505 | 3 | 2 | 25 | 61.6 |
O=S(=O)(C#C)C1C2OC3C2OCC13 | C#CS(=O)(=O)C1C2COC3C2OC31 | false | CCC(C)(C)C1C2CCC3C2CC31 | C1OC2C3CC1C2O3 | 200.215 | 43.4318 | -0.8435 | 4 | 0 | 21 | 52.6 |
CC(=C)CC1=C2N=C(C)NC2=CS1 | C=C(C)Cc1scc2[nH]c(C)nc12 | false | CC(C)CC1CCC2CC(C)CC12 | c1nc2cscc2[nH]1 | 192.287 | 57.2257 | 3.05142 | 2 | 1 | 25 | 28.68 |
CNC(CS(C)(=O)=O)(C=C)C1CO1 | C=CC(CS(C)(=O)=O)(NC)C1CO1 | false | CCC(CC)(CC(C)(C)C)C1CC1 | C1CO1 | 205.279 | 51.4385 | -0.426 | 4 | 1 | 28 | 58.7 |
N=C1NC=C2CC3=C(C=NS3)N=C12 | N=C1NC=C2Cc3sncc3N=C12 | false | CC1CCC2CC3CCCC3CC12 | N=C1NC=C2Cc3sncc3N=C12 | 190.231 | 51.8584 | 1.23607 | 4 | 2 | 19 | 61.13 |
OS(=O)(=O)C12OC1C1CC2OCC1 | O=S(=O)(O)C12OC1C1CCOC2C1 | false | CC(C)(C)C12CC1C1CCCC2C1 | C1CC2CC(O1)C1OC21 | 206.219 | 41.6166 | -0.2219 | 4 | 1 | 23 | 76.13 |
CC(OC(=NO)C1=NSC=C1)C#C | C#CC(C)OC(=NO)c1ccsn1 | false | CCC(C)CC(CC)C1CCCC1 | c1cnsc1 | 196.231 | 49.8175 | 1.3172 | 5 | 1 | 21 | 54.71 |
NC(=N)N1CS(=O)(=O)C1CN1CC1 | N=C(N)N1CS(=O)(=O)C1CN1CC1 | false | CC(C)C1CC(C)(C)C1CC1CC1 | O=S1(=O)CNC1CN1CC1 | 204.255 | 47.7679 | -1.79053 | 4 | 2 | 25 | 90.26 |
O=C1COC=C2C(C1)=CNS2(=O)=O | O=C1COC=C2C(=CNS2(=O)=O)C1 | false | CC1CCCC2C(CCC2(C)C)C1 | O=C1COC=C2C(=CNS2(=O)=O)C1 | 201.203 | 43.7975 | -0.3659 | 4 | 1 | 20 | 72.47 |
CCC1=NN=CC2C1N2S(N)(=O)=O | CCC1=NN=CC2C1N2S(N)(=O)=O | true | CCC1CCCC2C1C2C(C)(C)C | C1=NN=CC2NC12 | 202.239 | 48.7402 | -0.9069 | 4 | 1 | 23 | 87.89 |
CCCCNNC(=O)C1=CN=NS1 | CCCCNNC(=O)c1cnns1 | false | CCCCCCC(C)C1CCCC1 | c1csnn1 | 200.267 | 50.2859 | 0.5726 | 5 | 2 | 25 | 66.91 |
CC(NC(=S)NN)(C#C)C1(C)CC1 | C#CC(C)(NC(=S)NN)C1(C)CC1 | false | CCC(C)CC(C)(CC)C1(C)CC1 | C1CC1 | 197.307 | 57.6358 | 0.5162 | 2 | 3 | 28 | 50.08 |
O=S1(=O)CC(C#C)C2C3CC1C2O3 | C#CC1CS(=O)(=O)C2CC3OC2C13 | false | CCC1CC(C)(C)C2CC3CC2C31 | O=S1(=O)CCC2C3CC1C2O3 | 198.243 | 46.6658 | -0.1799 | 3 | 0 | 23 | 43.37 |
C=NN=C1C2CCCC(O2)S1(=O)=O | C=NN=C1C2CCCC(O2)S1(=O)=O | true | CCCC1C2CCCC(C2)C1(C)C | N=C1C2CCCC(O2)S1(=O)=O | 202.235 | 48.4158 | 0.3241 | 5 | 0 | 23 | 68.09 |
NCC12OS(=O)(=O)NCC1CC2O | NCC12OS(=O)(=O)NCC1CC2O | true | CCC12CC(C)(C)CCC1CC2C | O=S1(=O)NCC2CCC2O1 | 208.239 | 43.9067 | -2.0707 | 5 | 3 | 25 | 101.65 |
CNN(C=NCC#CC=O)C(N)=S | CNN(C=NCC#CC=O)C(N)=S | true | CCCCCCCC(CC)C(C)C | 198.251 | 54.8831 | -1.103 | 4 | 2 | 23 | 70.72 | |
NCCOC1CNN(C=C)S1(=O)=O | C=CN1NCC(OCCN)S1(=O)=O | false | CCCCC1CCC(CC)C1(C)C | O=S1(=O)CCNN1 | 207.255 | 47.7529 | -1.4187 | 5 | 2 | 26 | 84.66 |
NC1=C(C2=C(N1)C(Cl)=CS2)[N+]([O-])=O | Nc1[nH]c2c(Cl)csc2c1[N+](=O)[O-] | false | CC(C)C1C(C)CC2C(C)CCC21 | c1cc2sccc2[nH]1 | 217.637 | 52.2525 | 2.3732 | 4 | 2 | 17 | 84.95 |
C1NC2CC1CCCC1=NC=C2S1 | c1nc2sc1C1CC(CCC2)CN1 | false | C1CC2CCC(C2)C2CCC(C1)C2 | c1nc2sc1C1CC(CCC2)CN1 | 194.303 | 53.9027 | 2.13 | 3 | 1 | 27 | 24.92 |
CC1OC(CC(C)=C)C(O)S1(=O)=O | C=C(C)CC1OC(C)S(=O)(=O)C1O | false | CC(C)CC1CC(C)C(C)(C)C1C | O=S1(=O)CCOC1 | 206.263 | 48.6926 | 0.4306 | 4 | 1 | 27 | 63.6 |
CC=C1C=NC2=CSC(C(O)=O)=C12 | CC=C1C=Nc2csc(C(=O)O)c21 | false | CCC1CCC2CCC(C(C)C)C12 | C=C1C=Nc2cscc21 | 193.227 | 53.0813 | 2.5655 | 3 | 1 | 20 | 49.66 |
CC(=C)C(NCC=NO)S(O)(=O)=O | C=C(C)C(NCC=NO)S(=O)(=O)O | false | CCCCCC(C(C)C)C(C)(C)C | 208.239 | 48.4318 | -0.174 | 5 | 3 | 25 | 98.99 | |
CC1C=CCN2C1C(C)(O)S2(=O)=O | CC1C=CCN2C1C(C)(O)S2(=O)=O | true | CC1CCCC2C1C(C)(C)C2(C)C | O=S1(=O)CC2CC=CCN21 | 203.263 | 48.3416 | -0.0852 | 3 | 1 | 26 | 57.61 |
CCCC=CN(CC(O)=O)C(N)=S | CCCC=CN(CC(=O)O)C(N)=S | false | CCCCCC(CC(C)C)C(C)C | 202.279 | 55.1752 | 0.9304 | 2 | 2 | 27 | 66.56 | |
CC1C2CC3CC1N(O)C(=S)NC23 | CC1C2CC3CC1N(O)C(=S)NC32 | false | CC1CC2C3CC(C1C)C(C)C2C3 | S=C1NC2CC3CC(C2)C3N1 | 198.291 | 52.3132 | 0.9788 | 2 | 2 | 27 | 35.5 |
CC1CS(=O)(=O)C2OC=CCOC12 | CC1CS(=O)(=O)C2OC=CCOC12 | true | CC1CC(C)(C)C2CCCCCC12 | O=S1(=O)CCC2OCC=COC21 | 204.247 | 46.7038 | 0.3061 | 4 | 0 | 25 | 52.6 |
ONC(=S)NC1CCC1NCC=C | C=CCNC1CCC1NC(=S)NO | false | CCCCC1CCC1CC(C)CC | C1CCC1 | 201.295 | 55.6656 | 0.1463 | 3 | 4 | 28 | 56.32 |
C1C(OC2=CSC=N2)C2C=NOC12 | C1=NOC2CC(Oc3cscn3)C12 | false | C1CCC(CC2CC3CCCC32)C1 | C1=NOC2CC(Oc3cscn3)C12 | 196.231 | 48.002 | 1.295 | 5 | 0 | 21 | 43.71 |
OC1CC2NC2(C1)C1=CSC(O)=C1 | Oc1cc(C23CC(O)CC2N3)cs1 | false | CC1CCC(C23CC(C)CC2C3)C1 | c1cc(C23CCCC2N3)cs1 | 197.259 | 49.8263 | 0.7755 | 4 | 3 | 24 | 62.4 |
NC1=C2C(CO)C=CCN2SC1=O | Nc1c2n(sc1=O)CC=CC2CO | false | CCC1CCCC2CC(C)C(C)C12 | O=c1cc2n(s1)CC=CC2 | 198.247 | 51.9582 | 0.1377 | 5 | 2 | 23 | 68.25 |
NCC1N2C=CCCC2=NS1(=O)=O | NCC1N2C=CCCC2=NS1(=O)=O | true | CCC1C2CCCCC2CC1(C)C | O=S1(=O)CN2C=CCCC2=N1 | 201.251 | 49.4102 | -0.3774 | 4 | 1 | 24 | 75.76 |
N=CNC1=CC2CN2C2=C1C=CS2 | N=CNC1=CC2CN2c2sccc21 | false | CCCC1CC2CC2C2CCCC12 | C1=CC2CN2c2sccc21 | 191.259 | 55.3494 | 1.48787 | 3 | 2 | 22 | 38.89 |
C1NC2(C=CC1C=C2)C1=NSN=C1 | C1=CC2(c3cnsn3)C=CC1CN2 | false | C1CCC(C23CCC(CC2)CC3)C1 | C1=CC2(c3cnsn3)C=CC1CN2 | 191.259 | 51.3597 | 1.0788 | 4 | 1 | 22 | 37.81 |
O=C1CCC2NS(=O)(=O)C2C=NO1 | O=C1CCC2NS(=O)(=O)C2C=NO1 | true | CC1CCCC2C(CC1)CC2(C)C | O=C1CCC2NS(=O)(=O)C2C=NO1 | 204.207 | 43.4495 | -1.0206 | 5 | 1 | 21 | 84.83 |
CC1OC2C3CCC(C12C)S3(=O)=O | CC1OC2C3CCC(C12C)S3(=O)=O | true | CC1CC2C3CCC(C3(C)C)C12C | O=S1(=O)C2CCC1C1OCC12 | 202.275 | 48.1718 | 0.7394 | 3 | 0 | 27 | 43.37 |
CN1C=NC=C1C1=C(N)SC(=O)N1 | Cn1cncc1-c1[nH]c(=O)sc1N | false | CC1CC(C)C(C2CCCC2C)C1 | O=c1[nH]c(-c2cnc[nH]2)cs1 | 196.235 | 51.5541 | 0.4191 | 5 | 2 | 21 | 76.7 |
CC=C(CC#N)C1=NSN=C1CO | CC=C(CC#N)c1nsnc1CO | false | CCCC(CC)C1CCCC1CC | c1cnsn1 | 195.247 | 49.7128 | 1.34738 | 5 | 1 | 22 | 69.8 |
CON=C1C=CC(Cl)=C(CO)N=N1 | CON=c1ccc(Cl)c(CO)nn1 | false | CCCC1CCC(C)C(CC)CC1 | N=c1ccccnn1 | 201.613 | 45.5368 | 0.0844 | 5 | 1 | 21 | 67.6 |
CCCC(=C)C1NC(=S)NCC1N | C=C(CCC)C1NC(=S)NCC1N | false | CCCC(C)C1CC(C)CCC1C | S=C1NCCCN1 | 199.323 | 59.5478 | 0.5163 | 2 | 3 | 30 | 50.08 |
NN=C1CCC2=C(SC=C2)C1=NO | NN=C1CCc2ccsc2C1=NO | false | CCC1CCC2CCCC2C1CC | N=C1CCc2ccsc2C1=N | 195.247 | 52.5859 | 1.1873 | 5 | 2 | 22 | 70.97 |
CC1CC=C(C2=COC=C2)S1(=O)=O | CC1CC=C(c2ccoc2)S1(=O)=O | false | CC1CCC(C2CCCC2)C1(C)C | O=S1(=O)CCC=C1c1ccoc1 | 198.243 | 49.6838 | 1.8275 | 3 | 0 | 23 | 47.28 |
CCC1=CC(=CS1)C1=NC=NN1O | CCc1cc(-c2ncnn2O)cs1 | false | CCC1CCC(C2CCCC2C)C1 | c1n[nH]c(-c2ccsc2)n1 | 195.247 | 49.8975 | 1.8063 | 5 | 1 | 22 | 50.94 |
NC(C=C)C1CC2=C(O1)C(=O)SN2 | C=CC(N)C1Cc2[nH]sc(=O)c2O1 | false | CCC(C)C1CC2CCC(C)C2C1 | O=c1s[nH]c2c1OCC2 | 198.247 | 51.2321 | 0.2532 | 4 | 2 | 23 | 68.11 |
CC1C(NC(=S)NNCC1=O)C=C | C=CC1NC(=S)NNCC(=O)C1C | false | CCC1CC(C)CCCC(C)C1C | O=C1CCNC(=S)NNC1 | 199.279 | 55.0281 | -0.2715 | 3 | 3 | 26 | 53.16 |
O=S1(=O)OC=NOC(C#C)C2CN12 | C#CC1ON=COS(=O)(=O)N2CC12 | false | CCC1CCCCC(C)(C)C2CC12 | O=S1(=O)OC=NOCC2CN21 | 202.191 | 42.6968 | -1.0927 | 5 | 0 | 19 | 67.97 |
CCC(=CC=CS(C)(=O)=O)C(C)=O | CCC(=CC=CS(C)(=O)=O)C(C)=O | true | CCC(CCCC(C)(C)C)C(C)C | 202.275 | 53.0388 | 1.4701 | 3 | 0 | 27 | 51.21 | |
NC1C(N)C1C1=NN=C(CC=C)S1 | C=CCc1nnc(C2C(N)C2N)s1 | false | CCCC1CCC(C2C(C)C2C)C1 | c1nnc(C2CC2)s1 | 196.279 | 52.5018 | 0.0184 | 5 | 2 | 25 | 77.82 |
CC1NC=C2C1(CN)CNS2(=O)=O | CC1NC=C2C1(CN)CNS2(=O)=O | true | CCC12CCC(C)(C)C1CCC2C | O=S1(=O)NCC2CNC=C21 | 203.267 | 49.0906 | -1.3024 | 4 | 3 | 26 | 84.22 |
CC(CC(C)=C)C1=CC(=NS1)C#N | C=C(C)CC(C)c1cc(C#N)ns1 | false | CCC1CCC(C(C)CC(C)C)C1 | c1cnsc1 | 192.287 | 54.675 | 3.08448 | 3 | 0 | 25 | 36.68 |
CC1=NC(CC(N)C=NO)=C(O)S1 | Cc1nc(CC(N)C=NO)c(O)s1 | false | CCCC(C)CC1CC(C)CC1C | c1cscn1 | 201.251 | 50.4737 | 0.48692 | 6 | 3 | 24 | 91.73 |
CC1CC2=C(C)SC(C(O)C#C)=C12 | C#CC(O)c1sc(C)c2c1C(C)C2 | false | CCC(C)C1CC(C)C2CC(C)C12 | c1scc2c1CC2 | 192.283 | 54.9678 | 2.38272 | 2 | 1 | 25 | 20.23 |
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