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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNC12CC1(CO)C(C)CS2(=O)=O | CNC12CC1(CO)C(C)CS2(=O)=O | true | CCC12CC1(CC)C(C)(C)CC2C | O=S1(=O)CCC2CC21 | 205.279 | 48.8773 | -0.651 | 4 | 2 | 28 | 66.4 |
NC(=S)NC(=N)C(CC1CO1)C=C | C=CC(CC1CO1)C(=N)NC(N)=S | false | CCC(CC1CC1)C(C)CC(C)C | C1CO1 | 199.279 | 55.6918 | 0.38797 | 3 | 3 | 26 | 74.43 |
CC(C)ON(C)C1=NCS(=O)(=O)N1 | CC(C)ON(C)C1=NCS(=O)(=O)N1 | true | CC(C)CC(C)C1CCC(C)(C)C1 | O=S1(=O)CN=CN1 | 207.255 | 48.3415 | -0.4953 | 5 | 1 | 26 | 71 |
CCNN1C(=S)NC(C)C1(C)C=C | C=CC1(C)C(C)NC(=S)N1NCC | false | CCCC1C(C)CC(C)C1(C)CC | S=C1NCCN1 | 199.323 | 59.3134 | 1.0342 | 2 | 2 | 30 | 27.3 |
C1CC2=CC1C1=CN=C(S1)C=CO2 | C1=Cc2ncc(s2)C2C=C(CC2)O1 | false | C1CC2CCC(C2)C2CCC(C1)C2 | C1=Cc2ncc(s2)C2C=C(CC2)O1 | 191.255 | 52.291 | 2.9053 | 3 | 0 | 22 | 22.12 |
CC1=C(NC=C1Cl)OCC(=C)C=O | C=C(C=O)COc1[nH]cc(Cl)c1C | false | CCC(C)CCC1CCC(C)C1C | c1cc[nH]c1 | 199.637 | 51.2387 | 2.11042 | 2 | 1 | 23 | 42.09 |
CC1=C(C(CO)C#C)S(=O)(=O)C=N1 | C#CC(CO)C1=C(C)N=CS1(=O)=O | false | CCC(CC)C1C(C)CCC1(C)C | O=S1(=O)C=CN=C1 | 199.231 | 49.5206 | -0.0837 | 4 | 1 | 22 | 66.73 |
CN(C)CC1=CC(N)=C(Cl)C=C1Cl | CN(C)Cc1cc(N)c(Cl)cc1Cl | false | CC(C)CC1CC(C)C(C)CC1C | c1ccccc1 | 219.115 | 58.2654 | 2.6372 | 2 | 1 | 25 | 29.26 |
CC1CN(OC1(C)C(C)=C)C(N)=S | C=C(C)C1(C)ON(C(N)=S)CC1C | false | CC(C)C1CC(C)C(C)(C(C)C)C1 | C1CNOC1 | 200.307 | 56.9594 | 1.4481 | 2 | 1 | 29 | 38.49 |
CCC1CCC(CS(C)(=O)=O)=NO1 | CCC1CCC(CS(C)(=O)=O)=NO1 | true | CCC1CCC(CC(C)(C)C)CC1 | C1=NOCCC1 | 205.279 | 51.5438 | 0.976 | 4 | 0 | 28 | 55.73 |
CC=CS(=O)(=O)C1CN1C1COC1 | CC=CS(=O)(=O)C1CN1C1COC1 | true | CCCC(C)(C)C1CC1C1CCC1 | C1OCC1N1CC1 | 203.263 | 48.8348 | -0.0247 | 4 | 0 | 26 | 46.38 |
CN1C(=CN2C(C)=CC(Cl)=C12)C#N | Cc1cc(Cl)c2n(C)c(C#N)cn12 | false | CCC1CC2C(C)CC(C)C2C1C | c1cc2[nH]ccn2c1 | 193.637 | 50.83 | 2.1113 | 3 | 0 | 21 | 33.13 |
CC1C(CS1(=O)=O)C(=NO)C1CC1 | CC1C(C(=NO)C2CC2)CS1(=O)=O | false | CCC(C1CC1)C1CC(C)(C)C1C | N=C(C1CC1)C1CS(=O)(=O)C1 | 203.263 | 48.6843 | 0.6597 | 4 | 1 | 26 | 66.73 |
OC1=CNC(S1)=NN(C=O)C1CC1 | O=CN(N=c1[nH]cc(O)s1)C1CC1 | false | CCC(CC1CCC(C)C1)C1CC1 | c1csc(=NNC2CC2)[nH]1 | 199.235 | 46.8225 | 0.2183 | 4 | 2 | 22 | 68.69 |
CN1SC=C(CC2OC2C=C)C1=N | C=CC1OC1Cc1csn(C)c1=N | false | CCC1CC1CC1CCC(C)C1C | N=c1[nH]scc1CC1CO1 | 196.275 | 51.7067 | 1.06197 | 4 | 1 | 25 | 41.31 |
CON(CC#N)C(=N)C1=CN=CS1 | CON(CC#N)C(=N)c1cncs1 | false | CCCC(CC)C(C)C1CCCC1 | c1cscn1 | 196.235 | 48.2707 | 0.85545 | 5 | 1 | 21 | 73 |
CNC(C#C)C(O)(C=O)S(N)(=O)=O | C#CC(NC)C(O)(C=O)S(N)(=O)=O | false | CCC(CC)C(C)(CC)C(C)(C)C | 206.223 | 45.8017 | -2.6164 | 5 | 3 | 23 | 109.49 | |
O=C1ONNC1=C1C=CNS1(=O)=O | O=C1ONNC1=C1C=CNS1(=O)=O | true | CC1CCCC1C1CCCC1(C)C | O=C1ONNC1=C1C=CNS1(=O)=O | 203.179 | 40.5849 | -1.7893 | 6 | 3 | 18 | 96.53 |
CC(N)COC1=C(CN)SC(=O)S1 | CC(N)COc1sc(=O)sc1CN | false | CCC1CC(C)CC1CCC(C)C | O=c1sccs1 | 220.319 | 55.5018 | 0.3545 | 6 | 2 | 25 | 78.34 |
CC1=COC2=C(NSC2=O)C2NC12 | CC1=COc2c([nH]sc2=O)C2NC12 | false | CC1CCC2C1CCC(C)C1CC12 | O=c1s[nH]c2c1OC=CC1NC21 | 196.231 | 48.9894 | 0.7455 | 4 | 2 | 21 | 64.03 |
CS(=O)(=O)N1NC(=N)OCOC1=C | C=C1OCOC(=N)NN1S(C)(=O)=O | false | CC1CCCC(C)C(C(C)(C)C)C1 | C=C1NNC(=N)OCO1 | 207.211 | 43.7222 | -0.83713 | 5 | 2 | 22 | 91.72 |
O=S1(=O)NC=CC2C3C=CCC3N12 | O=S1(=O)NC=CC2C3C=CCC3N21 | false | CC1(C)CCCC2C3CCCC3C21 | O=S1(=O)NC=CC2C3C=CCC3N21 | 198.247 | 47.8575 | -0.023 | 2 | 1 | 23 | 49.41 |
CC(=C)C1C=CCC1C1=NSC=N1 | C=C(C)C1C=CCC1c1ncsn1 | false | CC(C)C1CCCC1C1CCCC1 | C1=CCC(c2ncsn2)C1 | 192.287 | 54.711 | 2.7739 | 3 | 0 | 25 | 25.78 |
CC1NC(C2NC12C)C1=CC=NS1 | CC1NC(c2ccns2)C2NC12C | false | CC1CC(C2CCCC2)C2CC12C | c1cc(C2NCC3NC32)sn1 | 195.291 | 52.7814 | 0.9064 | 4 | 2 | 26 | 46.86 |
CCC1CC11CNS(=O)(=O)OC1C | CCC1CC12CNS(=O)(=O)OC2C | false | CCC1CC12CCC(C)(C)CC2C | O=S1(=O)NCC2(CC2)CO1 | 205.279 | 48.3005 | 0.6558 | 3 | 1 | 28 | 55.4 |
CC1NC(C=NNS1(=O)=O)C1CN1 | CC1NC(C2CN2)C=NNS1(=O)=O | false | CC1CC(C2CC2)CCCC1(C)C | O=S1(=O)CNC(C2CN2)C=NN1 | 204.255 | 48.7239 | -1.8188 | 5 | 3 | 25 | 92.5 |
NC1=C(NC2(CNC2)C=C)SC=C1 | C=CC1(Nc2sccc2N)CNC1 | false | CCC1(CC2CCCC2C)CCC1 | c1csc(NC2CNC2)c1 | 195.291 | 58.1518 | 1.2702 | 4 | 3 | 26 | 50.08 |
OC1=CSC2=C1N=C(NC1CC1)O2 | Oc1csc2oc(NC3CC3)nc12 | false | CC1CCC2CC(CC3CC3)CC12 | c1cc2nc(NC3CC3)oc2s1 | 196.231 | 50.1955 | 2.1692 | 5 | 2 | 21 | 58.29 |
CNN1C(C)C23CC=CC2N3C1=S | CNN1C(=S)N2C3C=CCC32C1C | false | CCC1C(C)C2C3CCCC32C1C | S=C1NCC23CC=CC2N13 | 195.291 | 55.0737 | 0.4927 | 2 | 1 | 26 | 18.28 |
CC1CS(=O)(=O)NN1C(CO)C#C | C#CC(CO)N1NS(=O)(=O)CC1C | false | CCC(CC)C1CC(C)(C)CC1C | O=S1(=O)CCNN1 | 204.251 | 47.9303 | -1.481 | 4 | 2 | 25 | 69.64 |
OC12CCC1OC(=C)S(=O)(=O)OC2 | C=C1OC2CCC2(O)COS1(=O)=O | false | CC1CC2CCC2(C)CCC1(C)C | C=C1OC2CCC2COS1(=O)=O | 206.219 | 43.0686 | -0.2723 | 5 | 1 | 23 | 72.83 |
COS(=O)(=O)C#CC1OCC1C#C | C#CC1COC1C#CS(=O)(=O)OC | false | CCC1CCC1CCC(C)(C)CC | C1COC1 | 200.215 | 45.7678 | -0.4283 | 4 | 0 | 21 | 52.6 |
CC1NS(=O)(=O)NC1(C#C)C1CN1 | C#CC1(C2CN2)NS(=O)(=O)NC1C | false | CCC1(C2CC2)CC(C)(C)CC1C | O=S1(=O)NCC(C2CN2)N1 | 201.251 | 48.0079 | -1.8437 | 3 | 3 | 24 | 80.14 |
C=CC1C2=NSC=C2C2CC12C#C | C#CC12CC1c1csnc1C2C=C | false | CCC1C2CCCC2C2CC12CC | c1snc2c1C1CC1C2 | 187.267 | 53.676 | 2.5332 | 2 | 0 | 22 | 12.89 |
CC1CS(=O)(=O)CC(O)C#CC#C1 | CC1C#CC#CC(O)CS(=O)(=O)C1 | false | CC1CCCCC(C)CC(C)(C)C1 | O=S1(=O)CCC#CC#CCC1 | 198.243 | 49.3766 | -0.5814 | 3 | 1 | 23 | 54.37 |
OCC1=CCC2=C(C1)C=C(S2)C#C | C#Cc1cc2c(s1)CC=C(CO)C2 | false | CCC1CCC2CC(CC)CC2C1 | C1=CCc2sccc2C1 | 190.267 | 54.8308 | 1.7467 | 2 | 1 | 23 | 20.23 |
CCC(C)=C1COC2=C1SC(O)=C2 | CCC(C)=C1COc2cc(O)sc21 | false | CCC(C)C1CCC2CC(C)CC21 | C=C1COc2ccsc21 | 196.271 | 54.3638 | 3.0296 | 3 | 1 | 25 | 29.46 |
CN(C=C(C)C=CCO)S(C)(=O)=O | CC(C=CCO)=CN(C)S(C)(=O)=O | false | CCCCC(C)CC(C)C(C)(C)C | 205.279 | 52.5896 | 0.3301 | 3 | 1 | 28 | 57.61 | |
CCCC(=C)OC1=C(C)C=C(O)S1 | C=C(CCC)Oc1sc(O)cc1C | false | CCCC(C)CC1CC(C)CC1C | c1ccsc1 | 198.287 | 55.3968 | 3.45472 | 3 | 1 | 27 | 29.46 |
CC1COC1C1CC2=NSC(C)=C12 | Cc1snc2c1C(C1OCC1C)C2 | false | CC1CCC1C1CC2CCC(C)C21 | c1snc2c1C(C1CCO1)C2 | 195.287 | 52.2 | 2.12612 | 3 | 0 | 26 | 22.12 |
CC1(CCC#N)CC(CO)S1(=O)=O | CC1(CCC#N)CC(CO)S1(=O)=O | true | CCCCC1(C)CC(CC)C1(C)C | O=S1(=O)CCC1 | 203.263 | 47.6626 | 0.22828 | 4 | 1 | 26 | 78.16 |
CN1CC2CC=CC22CC2NC1=S | CN1CC2CC=CC23CC3NC1=S | false | CC1CC2CCCC23CC3CC1C | S=C1NCC2CC=CC23CC3N1 | 194.303 | 56.4487 | 1.1411 | 1 | 1 | 27 | 15.27 |
CC1C(C)=CCC2NC(=S)NC12C | CC1=CCC2NC(=S)NC2(C)C1C | false | CC1CC2CCC(C)C(C)C2(C)C1 | S=C1NC2CC=CCC2N1 | 196.319 | 58.6004 | 1.5775 | 1 | 2 | 29 | 24.06 |
O=C1OC2=NSN=C2C2NC2C=C1 | O=C1C=CC2NC2c2nsnc2O1 | false | CC1CCC2CC2C2CCCC2C1 | O=C1C=CC2NC2c2nsnc2O1 | 195.203 | 44.3487 | 0.0262 | 6 | 1 | 18 | 74.02 |
OC1=C(O)C=C(OC=CCC#C)S1 | C#CCC=COc1cc(O)c(O)s1 | false | CCCCCCC1CC(C)C(C)C1 | c1ccsc1 | 196.227 | 50.8666 | 2.0751 | 4 | 2 | 21 | 49.69 |
CCC(CC#N)C=C(C)S(O)(=O)=O | CCC(C=C(C)S(=O)(=O)O)CC#N | false | CCCC(CC)CC(C)C(C)(C)C | 203.263 | 49.3166 | 1.71788 | 3 | 1 | 26 | 78.16 | |
CC(C)C1CC(=N)N(N1)S(N)(=O)=O | CC(C)C1CC(=N)N(S(N)(=O)=O)N1 | false | CC(C)C1CC(C)C(C(C)(C)C)C1 | N=C1CCNN1 | 206.271 | 49.0516 | -0.59793 | 4 | 3 | 27 | 99.28 |
CCC1(CC1)C1CONS(=O)(=O)N1 | CCC1(C2CONS(=O)(=O)N2)CC1 | false | CCC1(C2CCCC(C)(C)C2)CC1 | O=S1(=O)NOCC(C2CC2)N1 | 206.267 | 46.8892 | -0.0856 | 3 | 2 | 27 | 67.43 |
CCC1(O)C(=C)NC(=N)OS1(=O)=O | C=C1NC(=N)OS(=O)(=O)C1(O)CC | false | CCC1(C)C(C)CC(C)CC1(C)C | C=C1CS(=O)(=O)OC(=N)N1 | 206.223 | 45.248 | -0.51693 | 5 | 3 | 23 | 99.48 |
O=C1OC2CNC(=S)NC2=NC=C1 | O=C1C=CN=C2NC(=S)NCC2O1 | false | CC1CCC2CC(C)CCCC2C1 | O=C1C=CN=C2NC(=S)NCC2O1 | 197.219 | 50.1914 | -0.6983 | 4 | 2 | 20 | 62.72 |
ClC1=C(NC=C1)C(=N)N(C=C)N=C | C=CN(N=C)C(=N)c1[nH]ccc1Cl | false | CCC(CC)C(C)C1CCCC1C | c1cc[nH]c1 | 196.641 | 54.2164 | 2.05457 | 2 | 2 | 22 | 55.24 |
CN(CC1=CSC(C)=N1)N=CC=O | Cc1nc(CN(C)N=CC=O)cs1 | false | CCCCC(C)CC1CCC(C)C1 | c1cscn1 | 197.263 | 52.874 | 1.06802 | 5 | 0 | 24 | 45.56 |
CC1C2N(C)C(=S)NN=C(C)C12C | CC1=NNC(=S)N(C)C2C(C)C12C | false | CC1CCC(C)C2(C)C(C)C2C1C | S=C1NN=CC2CC2N1 | 197.307 | 57.6647 | 1.2068 | 2 | 1 | 28 | 27.63 |
CC1=C2CN(C=NN=C)C2=C(N)S1 | C=NN=CN1Cc2c(C)sc(N)c21 | false | CCCCC1CC2C(C)CC(C)C12 | c1scc2c1CN2 | 194.263 | 57.6924 | 1.60262 | 4 | 1 | 23 | 53.98 |
CNC1=C(C=O)S(=O)(=O)C=CCO1 | CNC1=C(C=O)S(=O)(=O)C=CCO1 | true | CCC1CCCCC(C)(C)C1CC | O=S1(=O)C=CCOC=C1 | 203.219 | 46.1615 | -0.4675 | 5 | 1 | 22 | 72.47 |
CC1=C(O)C=C(O1)C1=CSC=C1C | Cc1cscc1-c1cc(O)c(C)o1 | false | CC1CC(C2CCCC2C)CC1C | c1coc(-c2ccsc2)c1 | 194.255 | 53.1598 | 3.33054 | 3 | 1 | 23 | 33.37 |
CNC1=C(NCC=O)SC(=N)N1C | CNc1c(NCC=O)sc(=N)n1C | false | CCCCC1CC(C)C(C)C1CC | N=c1[nH]ccs1 | 200.267 | 53.2451 | 0.21857 | 6 | 3 | 25 | 69.91 |
O=S1(=O)CN(CC#N)C(=NN1)C#N | N#CCN1CS(=O)(=O)NN=C1C#N | false | CCCC1CC(C)(C)CCC1CC | O=S1(=O)CNC=NN1 | 199.195 | 42.2895 | -1.46044 | 6 | 1 | 18 | 109.35 |
CC=C1COC=NN(C1)C(=S)NN | CC=C1COC=NN(C(=S)NN)C1 | false | CCC1CCCCC(C(C)CC)C1 | C=C1CNN=COC1 | 200.267 | 54.8281 | -0.0436 | 4 | 2 | 25 | 62.88 |
CC(N)C1=C(C)C=CC2=C1SC=N2 | Cc1ccc2ncsc2c1C(C)N | false | CC(C)C1C(C)CCC2CCCC21 | c1ccc2scnc2c1 | 192.287 | 56.9594 | 2.62442 | 3 | 1 | 25 | 38.91 |
NC1=C(OCC(O)CC=O)C=NS1 | Nc1sncc1OCC(O)CC=O | false | CCCC(C)CCC1CCCC1C | c1cnsc1 | 202.235 | 48.7092 | 0.054 | 6 | 2 | 23 | 85.44 |
CNN=CC1NS(=O)(=O)C=C1CN | CNN=CC1NS(=O)(=O)C=C1CN | true | CCCCC1CC(C)(C)CC1CC | O=S1(=O)C=CCN1 | 204.255 | 50.5326 | -1.6642 | 5 | 3 | 25 | 96.58 |
CC(=C)C1=NOC(OCC=C)=C1Cl | C=CCOc1onc(C(=C)C)c1Cl | false | CCCCC1CCC(C(C)C)C1C | c1cnoc1 | 199.637 | 51.913 | 2.9259 | 3 | 0 | 23 | 35.26 |
C=C1CC2=C(C=C(S2)C=O)C1C=O | C=C1Cc2sc(C=O)cc2C1C=O | false | CCC1CC2CC(C)C(CC)C2C1 | C=C1Cc2ccsc2C1 | 192.239 | 51.3555 | 1.9554 | 3 | 0 | 21 | 34.14 |
C1CC1C=CC1OCC2=C1N=NS2 | C(=CC1OCc2snnc21)C1CC1 | false | C1CC2CCC(CCC3CC3)C2C1 | C(=CC1OCc2snnc21)C1CC1 | 194.259 | 49.303 | 2.0756 | 4 | 0 | 23 | 35.01 |
O=S1(=O)OCC2=C1N=C(CC#N)N2 | N#CCc1nc2c([nH]1)COS2(=O)=O | false | CCCC1CC2CCC(C)(C)C2C1 | O=S1(=O)OCc2[nH]cnc21 | 199.191 | 39.8795 | -0.30532 | 5 | 1 | 18 | 95.84 |
NN=C1C2NCC2CC2=CSN=C12 | NN=C1c2nscc2CC2CNC12 | false | CCC1C2CCCC2CC2CCC21 | N=C1c2nscc2CC2CNC12 | 194.263 | 51.8231 | -0.05 | 5 | 2 | 23 | 63.3 |
NC1=C(SC2=C1C=CC2)C=CNO | Nc1c(C=CNO)sc2c1C=CC2 | false | CCCCC1CC2CCCC2C1C | C1=Cc2ccsc2C1 | 194.259 | 55.4256 | 1.8491 | 4 | 3 | 23 | 58.28 |
CN1C=C2N=C(OCC=C)SC2=N1 | C=CCOc1nc2cn(C)nc2s1 | false | CCCCC1CC2CC(C)CC2C1 | c1nc2c[nH]nc2s1 | 195.247 | 52.078 | 1.5946 | 5 | 0 | 22 | 39.94 |
CN=C1CNC(C2CN2)S(=O)(=O)N1 | CN=C1CNC(C2CN2)S(=O)(=O)N1 | true | CCC1CCC(C2CC2)C(C)(C)C1 | N=C1CNC(C2CN2)S(=O)(=O)N1 | 204.255 | 48.9959 | -2.1648 | 5 | 3 | 25 | 92.5 |
ClC1=C2CC(=NN2N=C1C=C)C#N | C=Cc1nn2c(c1Cl)CC(C#N)=N2 | false | CCC1CC2CC(CC)C(C)C2C1 | C1=Nn2nccc2C1 | 192.609 | 49.478 | 1.46328 | 4 | 0 | 18 | 53.97 |
OS(=O)(=O)C1=CNCC2(NC12)C=O | O=CC12CNC=C(S(=O)(=O)O)C1N2 | false | CCC12CCCC(C(C)(C)C)C1C2 | C1=CC2NC2CN1 | 204.207 | 43.353 | -1.7717 | 5 | 3 | 21 | 105.41 |
CN(C1=CC=NO1)C1=NSC(O)=C1 | CN(c1cc(O)sn1)c1ccno1 | false | CC1CCC(C(C)C2CCCC2)C1 | c1cc(Nc2ccsn2)on1 | 197.219 | 48.3448 | 1.6046 | 6 | 1 | 20 | 62.39 |
CC(C)C1NCS(=O)(=O)NCC1=O | CC(C)C1NCS(=O)(=O)NCC1=O | true | CC(C)C1CCC(C)(C)CCC1C | O=C1CNCS(=O)(=O)NC1 | 206.267 | 48.5582 | -0.9398 | 4 | 2 | 27 | 75.27 |
CC1=C(O)SN=C1C1=CCCC1=C | C=C1CCC=C1c1nsc(O)c1C | false | CC1CCC(C2CCCC2C)C1C | C=C1CCC=C1c1ccsn1 | 193.271 | 54.8668 | 2.89052 | 3 | 1 | 24 | 33.12 |
CC1C(=O)OC=C2NC(=S)NC=C12 | CC1C(=O)OC=C2NC(=S)NC=C21 | false | CC1CCC2C(CCC(C)C2C)C1 | O=C1CC2=CNC(=S)NC2=CO1 | 196.231 | 50.2914 | 0.3823 | 3 | 2 | 21 | 50.36 |
CC12CS(=O)(=O)N(O)C(CN1)C2O | CC12CS(=O)(=O)N(O)C(CN1)C2O | true | CC1C2CCC(C)(CC1(C)C)C2C | O=S1(=O)CC2CC(CN2)N1 | 208.239 | 43.6148 | -1.8876 | 5 | 3 | 25 | 89.87 |
NCC(=C)C1N=C2N=CSN2C1=C | C=C(CN)C1N=C2N=CSN2C1=C | false | CCC(C)C1CC2CCCC2C1C | C=C1CN=C2N=CSN12 | 194.263 | 56.4794 | 0.7453 | 5 | 1 | 23 | 53.98 |
O=C1CC(C1)(C#C)N1SN=CC1=O | C#CC1(n2sncc2=O)CC(=O)C1 | false | CCC1(C2CCCC2C)CC(C)C1 | O=C1CC(n2sncc2=O)C1 | 194.215 | 47.422 | -0.0038 | 5 | 0 | 19 | 51.96 |
CC(C)(O)C1CC1C=CS(C)(=O)=O | CC(C)(O)C1CC1C=CS(C)(=O)=O | true | CC(C)(C)CCC1CC1C(C)(C)C | C1CC1 | 204.291 | 51.8786 | 0.9517 | 3 | 1 | 29 | 54.37 |
CC=CC(=C)ON1SC=C(N)C1=N | C=C(C=CC)On1scc(N)c1=N | false | CCCC(C)CC1CCC(C)C1C | N=c1ccs[nH]1 | 197.263 | 53.1101 | 1.12967 | 5 | 2 | 24 | 64.03 |
CC(C(N)=O)C1(CO1)C1=NN=CS1 | CC(C(N)=O)C1(c2nncs2)CO1 | false | CC(C)C(C)C1(C2CCCC2)CC1 | c1nnc(C2CO2)s1 | 199.235 | 45.8974 | -0.115 | 5 | 1 | 22 | 81.4 |
NC(=O)C(C=C)=CC1CNS1(=O)=O | C=CC(=CC1CNS1(=O)=O)C(N)=O | false | CCC(CC1CCC1(C)C)C(C)C | O=S1(=O)CCN1 | 202.235 | 48.1849 | -1.1143 | 3 | 2 | 23 | 89.26 |
CC1=CC2(CS(=O)(=O)O2)C(=O)CC1 | CC1=CC2(CS(=O)(=O)O2)C(=O)CC1 | true | CC1CCC(C)C2(C1)CC(C)(C)C2 | O=C1CCC=CC12CS(=O)(=O)O2 | 202.231 | 45.6008 | 0.3944 | 4 | 0 | 23 | 60.44 |
CC1(O)CNCC=CC2=NN=C1S2 | CC1(O)CNCC=Cc2nnc1s2 | false | CC1(C)CCCCCC2CCC1C2 | C1=Cc2nnc(s2)CCNC1 | 197.263 | 51.3835 | 0.362 | 5 | 2 | 24 | 58.04 |
CC(=O)OCC1=CC=C(Cl)C(Cl)=C1 | CC(=O)OCc1ccc(Cl)c(Cl)c1 | false | CC(C)CCC1CCC(C)C(C)C1 | c1ccccc1 | 219.067 | 51.932 | 3.0565 | 2 | 0 | 21 | 26.3 |
OC(C=C)C1=CCC2=CC(Cl)=CN12 | C=CC(O)C1=CCc2cc(Cl)cn21 | false | CCC(C)C1CCC2CC(C)CC21 | C1=Cn2cccc2C1 | 195.649 | 53.6228 | 2.0854 | 2 | 1 | 23 | 25.16 |
NC1C2NC2CNN2C1CS2(=O)=O | NC1C2NC2CNN2C1CS2(=O)=O | true | CC1C2CC2CCC2C1CC2(C)C | O=S1(=O)CC2CC3NC3CNN21 | 204.255 | 46.1036 | -2.8137 | 5 | 3 | 25 | 97.37 |
CNCC(O)C(NC)C1=NSC=N1 | CNCC(O)C(NC)c1ncsn1 | false | CCCC(C)C(CC)C1CCCC1 | c1ncsn1 | 202.283 | 51.6432 | -0.6211 | 6 | 3 | 27 | 70.07 |
OC1CC1(C(=C)C=O)S(=O)(=O)C=C | C=CS(=O)(=O)C1(C(=C)C=O)CC1O | false | CCC(C)C1(C(C)(C)CC)CC1C | C1CC1 | 202.231 | 47.6756 | -0.1968 | 4 | 1 | 23 | 71.44 |
CC(C)C1=C(Cl)C(=O)N(S1)C(C)=O | CC(=O)n1sc(C(C)C)c(Cl)c1=O | false | CC(C)C1CC(C(C)C)C(C)C1C | O=c1ccs[nH]1 | 219.693 | 53.9785 | 2.3467 | 4 | 0 | 23 | 39.07 |
NC12CCC1OC(=O)C1=C2C=NS1 | NC12CCC1OC(=O)c1sncc12 | false | CC1CC2CCC2(C)C2CCCC12 | O=C1OC2CCC2c2cnsc21 | 196.231 | 46.4169 | 0.6299 | 5 | 1 | 21 | 65.21 |
CC1COC2=CC3=NSC=C3C12C | CC1COC2=Cc3nscc3C21C | false | CC1CCC2CC3CCCC3C12C | C1=C2OCCC2c2csnc21 | 193.271 | 52.559 | 2.4216 | 3 | 0 | 24 | 22.12 |
CC1=CCN2C1CC2C1=CC=CS1 | CC1=CCN2C1CC2c1cccs1 | false | CC1CCC2C1CC2C1CCCC1 | C1=CC2CC(c3cccs3)N2C1 | 191.299 | 55.928 | 2.8234 | 2 | 0 | 26 | 3.24 |
O=CC1OCC(=O)S(=O)(=O)C2CC12 | O=CC1OCC(=O)S(=O)(=O)C2CC12 | true | CCC1CCC(C)C(C)(C)C2CC12 | O=C1COCC2CC2S1(=O)=O | 204.203 | 41.6258 | -1.086 | 5 | 0 | 21 | 77.51 |
CCN1C2C=CC1(CC#N)S2(=O)=O | CCN1C2C=CC1(CC#N)S2(=O)=O | true | CCCC12CCC(C1CC)C2(C)C | O=S1(=O)C2C=CC1N2 | 198.247 | 47.1888 | 0.24258 | 4 | 0 | 23 | 61.17 |
CCCOC1=C(N=NS1)C1CNC1 | CCCOc1snnc1C1CNC1 | false | CCCCC1CCCC1C1CCC1 | c1snnc1C1CNC1 | 199.279 | 51.3057 | 1.0137 | 5 | 1 | 26 | 47.04 |
CCC(CC)=CCC1=NSC=C1Cl | CCC(=CCc1nscc1Cl)CC | false | CCC(CC)CCC1CCCC1C | c1cnsc1 | 215.749 | 59.493 | 4.0854 | 2 | 0 | 27 | 12.89 |
CCN1C=C(C2OCC12)S(N)(=O)=O | CCN1C=C(S(N)(=O)=O)C2OCC21 | false | CCC1CC(C(C)(C)C)C2CCC12 | C1=CC2OCC2N1 | 204.251 | 47.0982 | -0.7808 | 4 | 1 | 25 | 72.63 |
NC1CCC2=NSC(CNC1)=C2Cl | NC1CCc2nsc(c2Cl)CNC1 | false | CC1CCCC2CCC(CC1)C2C | c1c2nsc1CNCCCC2 | 217.725 | 55.1271 | 1.1596 | 4 | 2 | 25 | 50.94 |
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