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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC12CC3CCC1(C3)NC(=S)N2N | CC12CC3CCC1(C3)NC(=S)N2N | true | CC1CC23CCC(C2)CC3(C)C1C | S=C1NC2CC3CCC2(C3)N1 | 197.307 | 54.8541 | 0.7515 | 2 | 2 | 28 | 41.29 |
CC1=C(C)N2C(=N1)C(Cl)=CC=C2C | Cc1nc2c(Cl)ccc(C)n2c1C | false | CC1CC2C(C)CCC(C)C2C1C | c1ccn2ccnc2c1 | 194.665 | 54.413 | 2.91296 | 2 | 0 | 24 | 17.3 |
CC(C1CN1)C1=C(O)SN(N)C1=N | CC(c1c(O)sn(N)c1=N)C1CN1 | false | CC1CC(C)C(C(C)C2CC2)C1C | N=c1[nH]scc1CC1CN1 | 200.267 | 50.1846 | -0.47623 | 6 | 4 | 25 | 96.97 |
CCONC=C1C=CC2=CSC=C12 | CCONC=C1C=Cc2cscc21 | false | CCCCCC1CCC2CCCC12 | C=C1C=Cc2cscc21 | 193.271 | 56.0917 | 2.6569 | 3 | 1 | 24 | 21.26 |
CN1NCCC2=NC=C(NC1=O)S2 | CN1NCCc2ncc(s2)NC1=O | false | CC1CCCC2CCC(C2)CC1C | O=C1NNCCc2ncc(s2)N1 | 198.251 | 50.6024 | 0.6675 | 4 | 2 | 23 | 57.26 |
CC1C=CC2=C1C1NC(C2)S1(=O)=O | CC1C=CC2=C1C1NC(C2)S1(=O)=O | true | CC1CCC2CC3CC(C12)C3(C)C | O=S1(=O)C2CC3=C(CC=C3)C1N2 | 197.259 | 49.5785 | 0.5628 | 3 | 1 | 24 | 46.17 |
OC1CC=C2ON3C(=O)SN=C3C12 | O=c1snc2n1OC1=CCC(O)C12 | false | CC1CCC2C1CC1CCC(C)C12 | O=c1snc2n1OC1=CCCC12 | 198.203 | 44.4018 | -0.5209 | 6 | 1 | 19 | 64.35 |
CC(=CN=CN=CNO)S(C)(=O)=O | CC(=CN=CN=CNO)S(C)(=O)=O | true | CCCCCCCC(C)C(C)(C)C | 205.239 | 50.507 | -0.0723 | 4 | 2 | 24 | 91.12 | |
NC1=NSC=C1NCC(=C)C1CN1 | C=C(CNc1csnc1N)C1CN1 | false | CC1CCCC1CCC(C)C1CC1 | C=C(CNc1cnsc1)C1CN1 | 196.279 | 55.9468 | 0.6652 | 5 | 3 | 25 | 72.88 |
ClC1=COC2=C1C=C(S2)C#CC=O | O=CC#Cc1cc2c(Cl)coc2s1 | false | CCCCC1CC2CCC(C)C2C1 | c1cc2ccsc2o1 | 210.641 | 52.043 | 2.6981 | 3 | 0 | 16 | 30.21 |
C=CC1=CC2NC22CNC(=S)NC12 | C=CC1=CC2NC23CNC(=S)NC13 | false | CCC1CC2CC23CCC(C)CC13 | S=C1NCC23NC2C=CC3N1 | 193.275 | 55.4591 | -0.3307 | 2 | 3 | 24 | 46 |
CCC(O)CN1C=CCONC1=S | CCC(O)CN1C=CCONC1=S | true | CCC(C)CC1CCCCCC1C | S=C1NC=CCON1 | 202.279 | 53.8295 | 0.3927 | 3 | 2 | 27 | 44.73 |
CNC(=S)NC12COC1CCC2C | CNC(=S)NC12COC1CCC2C | true | CCC(C)CC12CCC1CCC2C | C1CC2COC2C1 | 200.307 | 55.6624 | 0.6478 | 2 | 2 | 29 | 33.29 |
CC(CO)C(=N)NC1=CNSC1=O | CC(CO)C(=N)Nc1c[nH]sc1=O | false | CCC(C)C(C)CC1CCCC1C | O=c1cc[nH]s1 | 201.251 | 52.5389 | 0.45397 | 4 | 4 | 24 | 88.97 |
COC1=NC2=CSN=C2CCN1O | COC1=Nc2csnc2CCN1O | false | CCC1CC2CCCC2CCC1C | C1=Nc2csnc2CCN1 | 199.235 | 48.4145 | 1.0243 | 6 | 1 | 22 | 57.95 |
CC12CC(NC1C#C)C1=C2C=NS1 | C#CC1NC2CC1(C)c1cnsc12 | false | CCC1CC2CC1(C)C1CCCC21 | c1nsc2c1C1CNC2C1 | 190.271 | 52.5807 | 1.4506 | 3 | 1 | 23 | 24.92 |
OC1C2=C(C3NC3C2)N(O)S1(=O)=O | O=S1(=O)C(O)C2=C(C3NC3C2)N1O | false | CC1C2CC3CC3C2C(C)C1(C)C | O=S1(=O)CC2=C(N1)C1NC1C2 | 204.207 | 40.9068 | -1.6624 | 5 | 3 | 21 | 99.78 |
CNCC=C1CNS(=O)(=O)CC=C1 | CNCC=C1C=CCS(=O)(=O)NC1 | false | CCCCC1CCCC(C)(C)CC1 | C=C1C=CCS(=O)(=O)NC1 | 202.279 | 52.9392 | -0.3786 | 3 | 2 | 27 | 58.2 |
CCC1=C(C(=NS1)C#N)S(C)(=O)=O | CCc1snc(C#N)c1S(C)(=O)=O | false | CCC1CCC(CC)C1C(C)(C)C | c1cnsc1 | 216.287 | 49.3168 | 0.98068 | 5 | 0 | 21 | 70.82 |
CC1N2NS(=O)(=O)ON=CCC12C | CC1N2NS(=O)(=O)ON=CCC12C | true | CC1C2CC(C)(C)CCCCC12C | O=S1(=O)NN2CC2CC=NO1 | 205.239 | 45.9555 | -0.3953 | 5 | 1 | 24 | 70.77 |
N=C1ONC2=C1C1NC(C2)S1(=O)=O | N=c1o[nH]c2c1C1NC(C2)S1(=O)=O | false | CC1CCC2CC3CC(C12)C3(C)C | N=c1o[nH]c2c1C1NC(C2)S1(=O)=O | 201.207 | 41.2019 | -1.01403 | 5 | 3 | 20 | 98.95 |
N#CC1C=CC(N=C2SNC=N2)=N1 | N#CC1C=CC(N=c2nc[nH]s2)=N1 | false | CCC1CCC(CC2CCCC2)C1 | C1=CC(N=c2nc[nH]s2)=NC1 | 191.219 | 48.0037 | 0.23238 | 5 | 1 | 18 | 77.19 |
CCC1=CC2CC1N=C1SN=CN21 | CCC1=CC2CC1N=C1SN=CN12 | false | CCC1CC2CC1CC1CCCC12 | C1=CC2CC1N=C1SN=CN12 | 193.275 | 55.924 | 1.8254 | 4 | 0 | 24 | 27.96 |
OCC1=C(Cl)C(=NC=N)N(S1)C=C | C=Cn1sc(CO)c(Cl)c1=NC=N | false | CCCC1C(CC)CC(CC)C1C | N=c1ccs[nH]1 | 217.681 | 53.9755 | 1.30357 | 4 | 2 | 21 | 61.37 |
NS(=O)(=O)C12CC3C1C1CC2C3N1 | NS(=O)(=O)C12CC3C4NC(CC41)C32 | false | CC(C)(C)C12CC3C4CC(CC41)C32 | C1C2NC3C1C1CC3C21 | 200.263 | 46.2539 | -0.9763 | 3 | 2 | 25 | 72.19 |
CC1N2C1(CC=O)CC=CS2(=O)=O | CC1N2C1(CC=O)CC=CS2(=O)=O | true | CCCC12CCCC(C)(C)C1C2C | O=S1(=O)C=CCC2CN21 | 201.247 | 47.3898 | 0.2655 | 3 | 0 | 24 | 54.22 |
CC(C#N)C(=C)CC1=CNC(=N)S1 | C=C(Cc1c[nH]c(=N)s1)C(C)C#N | false | CCC(C)C(C)CC1CCC(C)C1 | N=c1[nH]ccs1 | 193.275 | 52.1454 | 1.81405 | 3 | 2 | 24 | 63.43 |
O=CC1OCC2CS(=O)(=O)C3C1N23 | O=CC1OCC2CS(=O)(=O)C3C1N23 | true | CCC1CCC2CC(C)(C)C3C1C23 | O=S1(=O)CC2COCC3C1N23 | 203.219 | 42.7938 | -1.6086 | 5 | 0 | 22 | 63.45 |
CC12CC1(CN1CC1)NNS2(=O)=O | CC12CC1(CN1CC1)NNS2(=O)=O | true | CC1(C)CCC2(CC3CC3)CC12C | O=S1(=O)NNC2(CN3CC3)CC21 | 203.267 | 47.3842 | -1.3592 | 4 | 2 | 26 | 61.21 |
NC(=S)N1CC1C1C2CC1(O)CC2 | NC(=S)N1CC1C1C2CCC1(O)C2 | false | CC(C)C1CC1C1C2CCC1(C)C2 | C1CC2CC1C2C1CN1 | 198.291 | 53.0602 | 0.0752 | 2 | 2 | 27 | 49.26 |
COC1(C)OCS(=O)(=O)C(C)C=C1 | COC1(C)C=CC(C)S(=O)(=O)CO1 | false | CCC1(C)CCC(C)C(C)(C)CC1 | O=S1(=O)CC=CCOC1 | 206.263 | 48.8878 | 0.6962 | 4 | 0 | 27 | 52.6 |
CC1(O)CCCNS(=O)(=O)NC1=C | C=C1NS(=O)(=O)NCCCC1(C)O | false | CC1CC(C)(C)CCCCC1(C)C | C=C1CCCCNS(=O)(=O)N1 | 206.267 | 49.056 | -0.5311 | 3 | 3 | 27 | 78.43 |
CCC(=N)N1C=CSC1=NCC#C | C#CCN=c1sccn1C(=N)CC | false | CCCCC1CCCC1C(C)CC | N=c1[nH]ccs1 | 193.275 | 54.9877 | 1.31887 | 4 | 1 | 24 | 41.14 |
CC12CN=CN1N1N=CC(Cl)=C1C2 | CC12CN=CN1n1ncc(Cl)c1C2 | false | CC1CCC2C1CC1(C)CCCC21 | C1=NCC2Cc3ccnn3N12 | 196.641 | 50.922 | 0.8312 | 4 | 0 | 22 | 33.42 |
CS(=O)(=O)ON1N=CC(C#N)=C1N | CS(=O)(=O)On1ncc(C#N)c1N | false | CCC1CCC(CC(C)(C)C)C1C | c1cn[nH]c1 | 202.195 | 42.7782 | -1.27482 | 7 | 1 | 19 | 111 |
NC(=S)NC1CC1C=CC(O)CO | NC(=S)NC1CC1C=CC(O)CO | true | CCC(C)CCC1CC1CC(C)C | C1CC1 | 202.279 | 54.0487 | -0.8825 | 3 | 4 | 27 | 78.51 |
O=C(C1CC1)C1=NSC2=C1SC=N2 | O=C(c1nsc2ncsc12)C1CC1 | false | CC(C1CC1)C1CCC2CCCC21 | O=C(c1nsc2ncsc12)C1CC1 | 210.283 | 52.3465 | 2.3455 | 5 | 0 | 19 | 42.85 |
CS(=O)(=O)NC1=NC(=NC1)C1CC1 | CS(=O)(=O)NC1=NC(C2CC2)=NC1 | false | CC(C)(C)CC1CCC(C2CC2)C1 | C1=NC(C2CC2)=NC1 | 201.251 | 50.4405 | -0.2438 | 4 | 1 | 24 | 70.89 |
CCN1C=C(Cl)C=C1OCCC=O | CCn1cc(Cl)cc1OCCC=O | false | CCCCCC1CC(C)CC1CC | c1cc[nH]c1 | 201.653 | 51.292 | 2.1292 | 3 | 0 | 25 | 31.23 |
CC1=NN=C2SN(C=N)C=C2CO1 | CC1=NN=C2SN(C=N)C=C2CO1 | true | CCC1CC2CCC(C)CCC2C1 | C1=NN=C2SNC=C2CO1 | 196.235 | 52.7927 | 1.20327 | 5 | 1 | 21 | 61.04 |
ONC1=CNNC2=C(Cl)C=CC=C12 | ONC1=CNNc2c(Cl)cccc21 | false | CCC1CCCC2C(C)CCCC12 | C1=Cc2ccccc2NN1 | 197.625 | 51.1096 | 1.5473 | 4 | 4 | 21 | 56.32 |
NCCC1OS(=O)(=O)C2NCC12O | NCCC1OS(=O)(=O)C2NCC12O | true | CCCC1CC(C)(C)C2CCC12C | O=S1(=O)OCC2CNC21 | 208.239 | 44.2047 | -2.2758 | 6 | 3 | 25 | 101.65 |
CCC1=NSC(=C1)C#CCCC=O | CCc1cc(C#CCCC=O)sn1 | false | CCCCCCC1CCC(CC)C1 | c1cnsc1 | 193.271 | 53.668 | 2.0361 | 3 | 0 | 24 | 29.96 |
CC1N(C)CC2=C1C(=CS2)[N+]([O-])=O | CC1c2c([N+](=O)[O-])csc2CN1C | false | CC(C)C1CCC2CC(C)C(C)C21 | c1cc2c(s1)CNC2 | 198.247 | 50.8554 | 2.1627 | 4 | 0 | 23 | 46.38 |
NC(=S)NC(NC=O)=C(C=C)C#C | C#CC(C=C)=C(NC=O)NC(N)=S | false | CCCC(CC(C)C)C(CC)CC | 195.247 | 55.1768 | -0.4036 | 2 | 3 | 22 | 67.15 | |
NS(=O)(=O)C1C(=O)C=CC11CCN1 | NS(=O)(=O)C1C(=O)C=CC12CCN2 | false | CC1CCC2(CCC2)C1C(C)(C)C | O=C1C=CC2(CCN2)C1 | 202.235 | 46.3929 | -1.4855 | 4 | 2 | 23 | 89.26 |
CCC12NC3C1N1CC1C2S3(=O)=O | CCC12NC3C1N1CC1C2S3(=O)=O | true | CCC12CC3C1C1CC1C2C3(C)C | O=S1(=O)C2NC3C2N2CC2C31 | 200.263 | 46.9355 | -1.0721 | 4 | 1 | 25 | 49.18 |
CC=C1CC(=O)C2=C(CO)SC=C12 | CC=C1CC(=O)c2c1csc2CO | false | CCC1CC(C)C2C(CC)CCC12 | C=C1CC(=O)c2cscc21 | 194.255 | 52.8403 | 2.2301 | 3 | 1 | 23 | 37.3 |
CC#CC1=C2CC3(C)CC3C2=CS1 | CC#Cc1scc2c1CC1(C)CC21 | false | CCCC1CCC2C1CC1(C)CC21 | c1scc2c1CC1CC21 | 188.295 | 56.04 | 3.1692 | 1 | 0 | 25 | 0 |
CC1CC2C=CC3=C(N=CS3)C2O1 | CC1CC2C=Cc3scnc3C2O1 | false | CC1CC2CCC3CCCC3C2C1 | C1=CC2CCOC2c2ncsc21 | 193.271 | 52.543 | 2.636 | 3 | 0 | 24 | 22.12 |
CCC1C=COS(=O)(=O)CCC#C1 | CCC1C#CCCS(=O)(=O)OC=C1 | false | CCC1CCCCC(C)(C)CCC1 | O=S1(=O)CCC#CCC=CO1 | 200.259 | 50.1858 | 1.2798 | 3 | 0 | 25 | 43.37 |
NCC1=CC(Cl)=CC2=C1OS2(=O)=O | NCc1cc(Cl)cc2c1OS2(=O)=O | false | CCC1CC(C)CC2C1CC2(C)C | O=S1(=O)Oc2ccccc21 | 219.649 | 47.1572 | 0.8798 | 4 | 1 | 19 | 69.39 |
CN(C)CC(O)(CC#N)S(N)(=O)=O | CN(C)CC(O)(CC#N)S(N)(=O)=O | true | CCCC(C)(CC(C)C)C(C)(C)C | 207.255 | 46.841 | -1.56122 | 5 | 2 | 26 | 107.42 | |
NS(=O)(=O)NCC1CC2CCOC12 | NS(=O)(=O)NCC1CC2CCOC21 | false | CC(C)(C)CCC1CC2CCCC21 | C1CC2CCC2O1 | 206.267 | 47.0639 | -0.7955 | 3 | 2 | 27 | 81.42 |
CC1CC(=CN)S(=O)(=O)N(C)N1C | CC1CC(=CN)S(=O)(=O)N(C)N1C | true | CCC1CC(C)C(C)C(C)C1(C)C | C=C1CCNNS1(=O)=O | 205.283 | 50.7952 | -0.3129 | 4 | 1 | 28 | 66.64 |
CCC1C(CC#N)C(C=O)S1(=O)=O | CCC1C(CC#N)C(C=O)S1(=O)=O | true | CCCC1C(CC)C(C)(C)C1CC | O=S1(=O)CCC1 | 201.247 | 46.5708 | 0.29078 | 4 | 0 | 24 | 75 |
COC1=CC(=CS1)C(ON=C)C#C | C#CC(ON=C)c1csc(OC)c1 | false | CCCC(CC)C1CCC(CC)C1 | c1ccsc1 | 195.243 | 53.079 | 2.0632 | 4 | 0 | 22 | 30.82 |
NC(=S)N1C2CN3C(CS3(=O)=O)C12 | NC(=S)N1C2CN3C(CS3(=O)=O)C21 | false | CC(C)C1C2CC3C(CC3(C)C)C21 | O=S1(=O)CC2C3NC3CN21 | 219.291 | 50.4812 | -1.6896 | 3 | 1 | 22 | 66.41 |
CNC1=CSC2=C1NNC(=O)OC2 | CNc1csc2c1NNC(=O)OC2 | false | CCC1CCC2CCC(C)CCC12 | O=C1NNc2ccsc2CO1 | 199.235 | 50.8091 | 1.3565 | 5 | 3 | 22 | 62.39 |
CC1=C(CS(O)(=O)=O)SC=C1C=C | C=Cc1csc(CS(=O)(=O)O)c1C | false | CCC1CCC(CC(C)(C)C)C1C | c1ccsc1 | 218.299 | 54.3996 | 2.08732 | 3 | 1 | 23 | 54.37 |
C=CCC1CC2C(COS2(=O)=O)O1 | C=CCC1CC2C(COS2(=O)=O)O1 | true | CCCC1CC2CCC(C)(C)C2C1 | O=S1(=O)OCC2OCCC21 | 204.247 | 46.7518 | 0.4486 | 4 | 0 | 25 | 52.6 |
CN1C(=C)C(OCS1(=O)=O)=CCN | C=C1C(=CCN)OCS(=O)(=O)N1C | false | CCCC1CCC(C)(C)C(C)C1C | C=C1NS(=O)(=O)COC1=C | 204.251 | 48.9122 | -0.408 | 4 | 1 | 25 | 72.63 |
CN1C2CC1(CO)C1=C(C)SC=C21 | Cc1scc2c1C1(CO)CC2N1C | false | CCC12CC(C3CCC(C)C31)C2C | c1scc2c1C1CC2N1 | 195.287 | 52.9408 | 1.63432 | 3 | 1 | 26 | 23.47 |
CC(ON1C=COCS1(=O)=O)C=C | C=CC(C)ON1C=COCS1(=O)=O | false | CCC(C)CC1CCCCC1(C)C | O=S1(=O)COC=CN1 | 205.235 | 46.5948 | 0.5832 | 4 | 0 | 24 | 55.84 |
O=S1(=O)NN2CCNCC2C11CO1 | O=S1(=O)NN2CCNCC2C12CO2 | false | CC1(C)CC2CCCCC2C12CC2 | O=S1(=O)NN2CCNCC2C12CO2 | 205.239 | 44.1022 | -2.1653 | 5 | 2 | 24 | 73.97 |
CC1NN(C(N)=S)C(C=C)=C1C#N | C=CC1=C(C#N)C(C)NN1C(N)=S | false | CCC1C(C)CC(C(C)C)C1CC | C1=CNNC1 | 194.263 | 54.0581 | 0.40238 | 3 | 2 | 23 | 65.08 |
ON=C1CCNS(=O)(=O)C(=C1)C#C | C#CC1=CC(=NO)CCNS1(=O)=O | false | CCC1CCCC(C)(C)C(CC)C1 | N=C1C=CS(=O)(=O)NCC1 | 200.219 | 47.677 | -0.3432 | 4 | 2 | 21 | 78.76 |
CC(=O)N1OC2=C(SN=N2)C2CC12 | CC(=O)N1Oc2nnsc2C2CC21 | false | CC(C)C1CC2CCCC2C2CC12 | C1C2NOc3nnsc3C12 | 197.219 | 44.203 | 0.5499 | 5 | 0 | 20 | 55.32 |
ON=CC#CC1CS(=O)(=O)N1C=N | N=CN1C(C#CC=NO)CS1(=O)=O | false | CCCCCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 201.207 | 46.252 | -0.92913 | 5 | 2 | 20 | 93.82 |
NS(=O)(=O)C1=CC(=COC1=C)C#C | C#CC1=COC(=C)C(S(N)(=O)=O)=C1 | false | CCC1CCC(C)C(C(C)(C)C)C1 | C=C1C=CC=CO1 | 197.215 | 48.3312 | 0.2198 | 3 | 1 | 20 | 69.39 |
CC(N)CN1C(=S)NCC1(C)CN | CC(N)CN1C(=S)NCC1(C)CN | true | CCC1(C)CCC(C)C1CC(C)C | S=C1NCCN1 | 202.327 | 58.4155 | -0.7589 | 3 | 3 | 31 | 67.31 |
NC(CON=C)C=C1CNC(=S)N1 | C=NOCC(N)C=C1CNC(=S)N1 | false | CCCCC(C)CC1CCC(C)C1 | C=C1CNC(=S)N1 | 200.267 | 55.2958 | -0.6925 | 4 | 3 | 25 | 71.67 |
CC1C2N1C1C(C)CC1(C)S2(=O)=O | CC1CC2(C)C1N1C(C)C1S2(=O)=O | false | CC1CC2(C)C1C1C(C)C1C2(C)C | O=S1(=O)C2CCC2N2CC21 | 201.291 | 49.9828 | 0.6121 | 3 | 0 | 28 | 37.15 |
OCC=C1CS(=O)(=O)NC2CCC12 | O=S1(=O)CC(=CCO)C2CCC2N1 | false | CCCC1CC(C)(C)CC2CCC12 | C=C1CS(=O)(=O)NC2CCC12 | 203.263 | 48.6033 | -0.3833 | 3 | 2 | 26 | 66.4 |
NS(=O)(=O)C1=CC(O)C=C(C1)C=O | NS(=O)(=O)C1=CC(O)C=C(C=O)C1 | false | CCC1CC(C)CC(C(C)(C)C)C1 | C1=CCC=CC1 | 203.219 | 45.961 | -0.9513 | 4 | 2 | 22 | 97.46 |
CN(CCO)C1=CN2N=CSC2=N1 | CN(CCO)c1cn2ncsc2n1 | false | CCCC(C)C1CC2CCCC2C1 | c1cn2ncsc2n1 | 198.251 | 51.2198 | 0.2193 | 6 | 1 | 23 | 53.66 |
N=C1CN=CNCC#CS(=O)(=O)N1 | N=C1CN=CNCC#CS(=O)(=O)N1 | true | CC1CCCCCCCC(C)(C)C1 | N=C1CN=CNCC#CS(=O)(=O)N1 | 200.223 | 48.9199 | -1.52453 | 5 | 3 | 21 | 94.41 |
CC1(C2CC1(CN)C=C2)S(O)(=O)=O | CC1(S(=O)(=O)O)C2C=CC1(CN)C2 | false | CCC12CCC(C1)C2(C)C(C)(C)C | C1=CC2CC1C2 | 203.263 | 48.688 | 0.1677 | 3 | 2 | 26 | 80.39 |
N=C(CC=O)N=C1NSC(=N1)C#C | C#Cc1nc(=NC(=N)CC=O)[nH]s1 | false | CCCC(C)CC1CCC(CC)C1 | N=c1ncs[nH]1 | 194.219 | 48.3704 | -0.08053 | 4 | 2 | 19 | 81.96 |
CN1C2(CC(O)C2)C=CNS1(=O)=O | CN1C2(C=CNS1(=O)=O)CC(O)C2 | false | CC1CC2(CCCC(C)(C)C2C)C1 | O=S1(=O)NC=CC2(CCC2)N1 | 204.251 | 46.9303 | -0.8266 | 3 | 2 | 25 | 69.64 |
NC1C2COCC3=C(NC=C3Cl)C12 | NC1C2COCc3c(Cl)c[nH]c3C12 | false | CC1CCC2C1CCCC1C(C)C12 | c1cc2c([nH]1)C1CC1COC2 | 198.653 | 49.6651 | 1.239 | 2 | 2 | 24 | 51.04 |
COS(=O)(=O)C(C)C1OC=C(C)O1 | COS(=O)(=O)C(C)C1OC=C(C)O1 | true | CCC(C)(C)C(C)C1CCC(C)C1 | C1=COCO1 | 208.235 | 45.1058 | 0.5853 | 5 | 0 | 25 | 61.83 |
CC1C2NN3N=NC(=O)C(Cl)=C3C12 | CC1C2Nn3nnc(=O)c(Cl)c3C12 | false | CC1CCC2CC3C(C)C3C2C1C | O=c1cc2n(nn1)NC1CC21 | 198.613 | 46.3557 | -0.0493 | 5 | 1 | 20 | 59.81 |
O=CON=C1NS(=O)(=O)CC11CC1 | O=CON=C1NS(=O)(=O)CC12CC2 | false | CCCCC1CC(C)(C)CC12CC2 | N=C1NS(=O)(=O)CC12CC2 | 204.207 | 43.1735 | -0.8139 | 5 | 1 | 21 | 84.83 |
CN1C=CS(=O)(=O)ON=CC1C=C | C=CC1C=NOS(=O)(=O)C=CN1C | false | CCC1CCCC(C)(C)CCC1C | O=S1(=O)C=CNCC=NO1 | 202.235 | 49.3848 | 0.2898 | 5 | 0 | 23 | 58.97 |
CC1=C(C)C(CC(=O)C#N)=C(N)S1 | Cc1sc(N)c(CC(=O)C#N)c1C | false | CCC(C)CC1C(C)CC(C)C1C | c1ccsc1 | 194.259 | 52.5294 | 1.58232 | 4 | 1 | 23 | 66.88 |
COC1C(O)CC2=C(N)SC(C)=C12 | COC1c2c(C)sc(N)c2CC1O | false | CCC1C(C)CC2C(C)CC(C)C12 | c1scc2c1CCC2 | 199.275 | 52.9292 | 1.24322 | 4 | 2 | 26 | 55.48 |
NC12CCC1N1C(C2)C1S(N)(=O)=O | NC12CCC1N1C(C2)C1S(N)(=O)=O | true | CC(C)(C)C1C2CC3(C)CCC3C21 | C1CC2C1CC1CN12 | 203.267 | 47.0796 | -1.4512 | 4 | 2 | 26 | 89.19 |
CC1NCC(C=C)C2=C1OC=C2Cl | C=CC1CNC(C)c2occ(Cl)c21 | false | CCC1CCC(C)C2CCC(C)C12 | c1cc2c(o1)CNCC2 | 197.665 | 53.0737 | 2.8668 | 2 | 1 | 25 | 25.17 |
CCC1(CC(O)=O)CNS(=O)(=O)C1 | CCC1(CC(=O)O)CNS(=O)(=O)C1 | false | CCC1(CC(C)C)CCC(C)(C)C1 | O=S1(=O)CCCN1 | 207.251 | 46.7663 | -0.2095 | 3 | 2 | 26 | 83.47 |
COCC1=CC(OC=CC)=C(C)S1 | CC=COc1cc(COC)sc1C | false | CCCCC1CC(CCC)CC1C | c1ccsc1 | 198.287 | 55.211 | 3.11532 | 3 | 0 | 27 | 18.46 |
ON1C(=O)C(CC=O)C2=CSC=C12 | O=CCC1C(=O)N(O)c2cscc21 | false | CCCC1C(C)C(C)C2CCCC12 | O=C1Cc2cscc2N1 | 197.215 | 47.0135 | 1.1565 | 4 | 1 | 20 | 57.61 |
C=C1OCCN1C=NC1=NC=CS1 | C=C1OCCN1C=Nc1nccs1 | false | CC1CCCC1CCC1CCCC1 | C=C1OCCN1C=Nc1nccs1 | 195.247 | 52.064 | 1.6063 | 4 | 0 | 22 | 37.72 |
CC1CC=CC(N1C)C1=CC=CS1 | CC1CC=CC(c2cccs2)N1C | false | CC1CCCC(C2CCCC2)C1C | C1=CC(c2cccs2)NCC1 | 193.315 | 58.042 | 3.0694 | 2 | 0 | 28 | 3.24 |
CCC(C1NC(C)S1(=O)=O)C(N)=N | CCC(C(=N)N)C1NC(C)S1(=O)=O | false | CCC(C(C)C)C1CC(C)C1(C)C | O=S1(=O)CNC1 | 205.283 | 51.0006 | -0.36133 | 4 | 3 | 28 | 96.04 |
NC(=N)C1=C(Cl)C=C(Cl)C=NC1=N | N=C(N)c1c(Cl)cc(Cl)cnc1=N | false | CC1CCC(C)C(C(C)C)C(C)C1 | N=c1cccccn1 | 217.059 | 51.1278 | 1.15194 | 3 | 3 | 19 | 86.61 |
ON=C1C2=C(OCC2)C(=C)S1(=O)=O | C=C1C2=C(CCO2)C(=NO)S1(=O)=O | false | CCC1C2CCCC2C(C)C1(C)C | C=C1C2=C(CCO2)C(=N)S1(=O)=O | 201.203 | 44.8763 | 0.3906 | 5 | 1 | 20 | 75.96 |
NS(=O)(=O)C1=CC2=NOCC22NC12 | NS(=O)(=O)C1=CC2=NOCC23NC13 | false | CC(C)(C)C1CC2CCCC23CC13 | C1=CC2NC23CON=C13 | 201.207 | 44.2319 | -1.7308 | 5 | 2 | 20 | 103.69 |
COS(=O)(=O)C1=C(N)C(C=O)=CC1 | COS(=O)(=O)C1=C(N)C(C=O)=CC1 | true | CCC1CCC(C(C)(C)CC)C1C | C1=CCC=C1 | 203.219 | 45.9062 | -0.3381 | 5 | 1 | 22 | 86.46 |
CC(=O)C1(CO1)C1CC1S(N)(=O)=O | CC(=O)C1(C2CC2S(N)(=O)=O)CO1 | false | CC(C)C1(C2CC2C(C)(C)C)CC1 | C1CC1C1CO1 | 205.235 | 44.3662 | -0.9786 | 4 | 1 | 24 | 89.76 |
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