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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN(C)C1C(O)S(=O)(=O)C1(C)C#N | CN(C)C1C(O)S(=O)(=O)C1(C)C#N | true | CCC1(C)C(C(C)C)C(C)C1(C)C | O=S1(=O)CCC1 | 204.251 | 46.4196 | -1.05432 | 5 | 1 | 25 | 81.4 |
CC(O)C(=O)CC1=NC(C)=C(N)S1 | Cc1nc(CC(=O)C(C)O)sc1N | false | CC(C)C(C)CC1CC(C)C(C)C1 | c1cscn1 | 200.263 | 51.6552 | 0.52612 | 5 | 2 | 25 | 76.21 |
CC1NC2C3=C(OC12C#N)SC=N3 | CC1NC2c3ncsc3OC12C#N | false | CCC12CC3CCCC3C1CC2C | c1nc2c(s1)OC1CNC21 | 193.231 | 46.4247 | 0.83068 | 5 | 1 | 20 | 57.94 |
CC1(CCC2C1N(O)S2(=O)=O)C#C | C#CC1(C)CCC2C1N(O)S2(=O)=O | false | CCC1(C)CCC2C1C(C)C2(C)C | O=S1(=O)NC2CCCC21 | 201.247 | 46.2953 | 0.1915 | 3 | 1 | 24 | 57.61 |
CCC(=CC(C)S(=O)(=O)C#C)C#N | C#CS(=O)(=O)C(C)C=C(C#N)CC | false | CCC(CC)CC(C)C(C)(C)CC | 197.259 | 51.2018 | 1.24038 | 3 | 0 | 24 | 57.93 | |
NC1=NC=C(CCCC(=C)C=O)S1 | C=C(C=O)CCCc1cnc(N)s1 | false | CCC(C)CCCC1CCC(C)C1 | c1cscn1 | 196.275 | 54.6684 | 1.8031 | 4 | 1 | 25 | 55.98 |
O=S1(=O)OCC2(CN=CN12)C1CN1 | O=S1(=O)OCC2(C3CN3)CN=CN21 | false | CC1(C)CCC2(C3CC3)CCCC12 | O=S1(=O)OCC2(C3CN3)CN=CN21 | 203.223 | 44.5915 | -1.6841 | 5 | 1 | 22 | 80.91 |
C=C(CN1CC1)CN1SC=CC1=N | C=C(CN1CC1)Cn1sccc1=N | false | CC(CC1CC1)CC1CCCC1C | C=C(CN1CC1)Cn1sccc1=N | 195.291 | 53.7437 | 0.90087 | 4 | 1 | 26 | 31.79 |
CC(CCN)C1=CC=C(Cl)C=C1C | Cc1cc(Cl)ccc1C(C)CCN | false | CCCC(C)C1CCC(C)CC1C | c1ccccc1 | 197.709 | 58.2754 | 3.10072 | 1 | 1 | 29 | 26.02 |
NCC12CCCCN1C1=CSN=C21 | NCC12CCCCN1c1csnc12 | false | CCC12CCCCC1C1CCCC12 | c1snc2c1N1CCCCC21 | 195.291 | 54.0434 | 1.301 | 4 | 1 | 26 | 42.15 |
CC1(OC1C=O)C(C#C)S(N)(=O)=O | C#CC(C1(C)OC1C=O)S(N)(=O)=O | false | CCC1CC1(C)C(CC)C(C)(C)C | C1CO1 | 203.219 | 45.0702 | -1.3669 | 4 | 1 | 22 | 89.76 |
ON1SC2=NC1=NC1CC1C#CC2 | ON1SC2=NC1=NC1CC1C#CC2 | true | CC1CC2CCCC3CC3CC1C2 | C1#CC2CC2N=C2N=C(C1)SN2 | 193.231 | 50.3745 | 0.8895 | 5 | 1 | 20 | 48.19 |
CC1CN2C=NOS(=O)(=O)CC12C | CC1CN2C=NOS(=O)(=O)CC12C | true | CC1CC2CCCC(C)(C)CC12C | O=S1(=O)CC2CCN2C=NO1 | 204.251 | 47.6388 | 0.0001 | 5 | 0 | 25 | 58.97 |
ClC1=CSC=C1C1=CCN(C1)C=N | N=CN1CC=C(c2cscc2Cl)C1 | false | CCC1CCC(C2CCCC2C)C1 | C1=C(c2ccsc2)CNC1 | 212.705 | 57.6627 | 2.70757 | 2 | 1 | 22 | 27.09 |
COC12CNC1(C=O)S(=O)(=O)NC2 | COC12CNC1(C=O)S(=O)(=O)NC2 | true | CCC12CCC(C)(C)C1(CC)CC2 | O=S1(=O)NCC2CNC21 | 206.223 | 43.4602 | -2.197 | 5 | 2 | 23 | 84.5 |
NN1C2COC2C(=C)C(O)S1(=O)=O | C=C1C2OCC2N(N)S(=O)(=O)C1O | false | CC1C2CCC2C(C)C(C)(C)C1C | C=C1CS(=O)(=O)NC2COC12 | 206.223 | 43.621 | -1.8525 | 5 | 2 | 23 | 92.86 |
CC(N)C12CCC=CC1NC(=S)N2 | CC(N)C12CCC=CC1NC(=S)N2 | true | CC1CC2CCCCC2(C(C)C)C1 | S=C1NC2C=CCCC2N1 | 197.307 | 57.4118 | 0.2687 | 2 | 3 | 28 | 50.08 |
N=C1NC(=S)NN2CC2C#CCO1 | N=C1NC(=S)NN2CC2C#CCO1 | true | CC1CCCCC2CC2CC(C)C1 | N=C1NC(=S)NN2CC2C#CCO1 | 196.235 | 50.8181 | -0.98193 | 4 | 3 | 21 | 60.15 |
C1C2CN1C1=NSN=C1CNCC2 | C1CC2CN(C2)c2nsnc2CN1 | false | C1CCC2CCCC2C2CC(C1)C2 | C1CC2CN(C2)c2nsnc2CN1 | 196.279 | 51.9357 | 0.4676 | 5 | 1 | 25 | 41.05 |
CC1OS(=O)(=O)C(OC1CN)C#C | C#CC1OC(CN)C(C)OS1(=O)=O | false | CCC1CC(CC)C(C)(C)CC1C | O=S1(=O)COCCO1 | 205.235 | 46.0152 | -0.9619 | 5 | 1 | 24 | 78.62 |
CC1=C(N2SC=CC2=O)C(O)=CN1 | Cc1[nH]cc(O)c1-n1sccc1=O | false | CC1CCCC1C1C(C)CCC1C | O=c1ccsn1-c1cc[nH]c1 | 196.231 | 50.6685 | 1.24112 | 4 | 2 | 21 | 58.02 |
CC1(COC(C=C)S(=O)(=O)C1)C#N | C=CC1OCC(C)(C#N)CS1(=O)=O | false | CCC1CCC(C)(CC)CC1(C)C | O=S1(=O)CCCOC1 | 201.247 | 47.4438 | 0.47338 | 4 | 0 | 24 | 67.16 |
C#CCC12CC(CC3=C1SC=N3)O2 | C#CCC12CC(Cc3ncsc31)O2 | false | CCCC12CC(CC3CCCC31)C2 | c1nc2c(s1)C1CC(C2)O1 | 191.255 | 50.436 | 1.7067 | 3 | 0 | 22 | 22.12 |
OC1C(CC=C)=CC2(CO2)S1(=O)=O | C=CCC1=CC2(CO2)S(=O)(=O)C1O | false | CCCC1CC2(CC2)C(C)(C)C1C | O=S1(=O)CC=CC12CO2 | 202.231 | 46.5066 | -0.0378 | 4 | 1 | 23 | 66.9 |
CC1(CCCS(=O)(=O)C2CN12)C#C | C#CC1(C)CCCS(=O)(=O)C2CN21 | false | CCC1(C)CCCC(C)(C)C2CC21 | O=S1(=O)CCCCN2CC21 | 199.275 | 50.7528 | 0.2286 | 3 | 0 | 26 | 37.15 |
CC1(CC1O)S(=O)(=O)N1CC(N)C1 | CC1(S(=O)(=O)N2CC(N)C2)CC1O | false | CC1CC(C(C)(C)C2(C)CC2C)C1 | O=S(=O)(C1CC1)N1CCC1 | 206.267 | 47.497 | -1.5176 | 4 | 2 | 27 | 83.63 |
CN(C)C1=NSC=C1C1(N)CCC1 | CN(C)c1nscc1C1(N)CCC1 | false | CC(C)C1CCCC1C1(C)CCC1 | c1nscc1C1CCC1 | 197.307 | 56.1574 | 1.547 | 4 | 1 | 28 | 42.15 |
CC1=CNOC2=C1SC=C2CCO | CC1=CNOc2c(CCO)csc21 | false | CCCC1CCC2C(C)CCCC12 | C1=Cc2sccc2ON1 | 197.259 | 52.5235 | 1.5407 | 4 | 2 | 24 | 41.49 |
CNCC1=C(C)C2=CSC=C2C=C1 | CNCc1ccc2cscc2c1C | false | CCCC1CCC2CCCC2C1C | c1ccc2cscc2c1 | 191.299 | 59.3257 | 2.92912 | 2 | 1 | 26 | 12.03 |
NC1C(CC2OC2C#C)OS1(=O)=O | C#CC1OC1CC1OS(=O)(=O)C1N | false | CCC1CC1CC1CC(C)(C)C1C | O=S1(=O)CC(CC2CO2)O1 | 203.219 | 43.8792 | -1.2095 | 5 | 1 | 22 | 81.92 |
CC1=CC(OCC2=CSC=C2)=CN1 | Cc1cc(OCc2ccsc2)c[nH]1 | false | CC1CCC(CCC2CCCC2)C1 | c1cc(OCc2ccsc2)c[nH]1 | 193.271 | 54.1807 | 2.96362 | 2 | 1 | 24 | 25.02 |
CC(N)C1NCC2=C1N(C)C(=N)S2 | CC(N)C1NCc2sc(=N)n(C)c21 | false | CC(C)C1CCC2CC(C)C(C)C21 | N=c1[nH]c2c(s1)CNC2 | 198.295 | 52.3748 | 0.05757 | 5 | 3 | 27 | 66.83 |
CCC1=CN=C(S1)C1=CNSC1=N | CCc1cnc(-c2c[nH]sc2=N)s1 | false | CCC1CCC(C2CCCC2C)C1 | N=c1s[nH]cc1-c1nccs1 | 211.315 | 55.0104 | 2.24157 | 4 | 2 | 22 | 52.53 |
O=S1(=O)NCC=CC11C2CN=CN12 | O=S1(=O)NCC=CC12C1CN=CN12 | false | CC1(C)CCCCC12C1CCCC12 | O=S1(=O)NCC=CC12C1CN=CN12 | 199.235 | 47.7795 | -1.102 | 4 | 1 | 22 | 61.54 |
CC(C)=C1CC2(CS(=O)(=O)O2)C=C1 | CC(C)=C1C=CC2(C1)CS(=O)(=O)O2 | false | CC(C)C1CCC2(C1)CC(C)(C)C2 | C=C1C=CC2(C1)CS(=O)(=O)O2 | 200.259 | 49.7338 | 1.3815 | 3 | 0 | 25 | 43.37 |
CC(C)(CC#N)C1=C(CO)C=NS1 | CC(C)(CC#N)c1sncc1CO | false | CCCC(C)(C)C1CCCC1CC | c1cnsc1 | 196.275 | 51.2928 | 1.82668 | 4 | 1 | 25 | 56.91 |
CNC(=O)C1(C)C(N)C2=NSC=C12 | CNC(=O)C1(C)c2csnc2C1N | false | CCC(C)C1(C)C(C)C2CCCC21 | c1snc2c1CC2 | 197.263 | 50.4611 | 0.1602 | 4 | 2 | 24 | 68.01 |
CC1(O)CN(OCC1C#N)C(N)=S | CC1(O)CN(C(N)=S)OCC1C#N | false | CCC1CCC(C(C)C)CC1(C)C | C1CCONC1 | 201.251 | 49.1702 | -0.63202 | 4 | 2 | 24 | 82.51 |
CC(C#C)C1ON(C2CC12)C(N)=S | C#CC(C)C1ON(C(N)=S)C2CC12 | false | CCC(C)C1CC(C(C)C)C2CC12 | C1ONC2CC12 | 196.275 | 53.3894 | 0.5036 | 2 | 1 | 25 | 38.49 |
CC1(NCS1(=O)=O)C1ON=CC=C1 | CC1(C2C=CC=NO2)NCS1(=O)=O | false | CC1(C)CCC1(C)C1CCCCC1 | O=S1(=O)CNC1C1C=CC=NO1 | 202.235 | 47.8325 | -0.3811 | 5 | 1 | 23 | 67.76 |
CCN1OCS(=O)(=O)C(CO)C1=N | CCN1OCS(=O)(=O)C(CO)C1=N | true | CCC1CCC(C)(C)C(CC)C1C | N=C1CS(=O)(=O)CON1 | 208.239 | 45.8523 | -1.03603 | 5 | 2 | 25 | 90.69 |
CCC=CC1=C(SC(N1)=NO)C=C | C=Cc1sc(=NO)[nH]c1C=CCC | false | CCCCC1CC(CC)CC1CC | N=c1[nH]ccs1 | 196.275 | 55.4352 | 2.4323 | 3 | 2 | 25 | 48.38 |
C#CC=C1NC=NC2=C(O1)SC=C2 | C#CC=C1NC=Nc2ccsc2O1 | false | CCCC1CCCC2CCCC2C1 | C=C1NC=Nc2ccsc2O1 | 190.227 | 53.1507 | 1.8645 | 4 | 1 | 19 | 33.62 |
OCCC1CN1C1=NN=CS1(=O)=O | O=S1(=O)C=NN=C1N1CC1CCO | false | CCCC1CC1C1CCCC1(C)C | O=S1(=O)C=NN=C1N1CC1 | 203.223 | 47.0436 | -1.2193 | 6 | 1 | 22 | 82.1 |
COC1C(C)C2=CC(Cl)=C(O)C=C12 | COC1c2cc(O)c(Cl)cc2C1C | false | CCC1C(C)C2CC(C)C(C)CC12 | c1ccc2c(c1)CC2 | 198.649 | 51.2818 | 2.8502 | 2 | 1 | 24 | 29.46 |
CC(=C)C1OS(=O)(=O)C1(CO)CO | C=C(C)C1OS(=O)(=O)C1(CO)CO | false | CCC1(CC)C(C(C)C)CC1(C)C | O=S1(=O)CCO1 | 208.235 | 45.5094 | -0.9855 | 5 | 2 | 25 | 83.83 |
COC1(CC1S(=O)(=O)CC#N)C=C | C=CC1(OC)CC1S(=O)(=O)CC#N | false | CCCC(C)(C)C1CC1(CC)CC | C1CC1 | 201.247 | 47.7418 | 0.26828 | 4 | 0 | 24 | 67.16 |
CNC(CO)C1=CC(CN)=C(C)S1 | CNC(CO)c1cc(CN)c(C)s1 | false | CCC1CC(C(CC)CC)CC1C | c1ccsc1 | 200.307 | 55.8339 | 0.76802 | 4 | 3 | 29 | 58.28 |
CCC(=O)N1CC(C)=NOS1(=O)=O | CCC(=O)N1CC(C)=NOS1(=O)=O | true | CCC(C)C1CC(C)CCC1(C)C | O=S1(=O)NCC=NO1 | 206.223 | 45.1178 | -0.1241 | 5 | 0 | 23 | 76.04 |
CC1COC2=C(N1)N=C(NC=N)S2 | CC1COc2sc(NC=N)nc2N1 | false | CCCC1CC2CCC(C)CC2C1 | c1nc2c(s1)OCCN2 | 198.251 | 53.1001 | 1.35487 | 5 | 3 | 23 | 70.03 |
CC1=C(CN)CC(=C1N)S(N)(=O)=O | CC1=C(CN)CC(S(N)(=O)=O)=C1N | false | CCC1CC(C(C)(C)C)C(C)C1C | C1=CCC=C1 | 203.267 | 50.692 | -0.8759 | 4 | 3 | 26 | 112.2 |
CCCC(C)C1=NC(=NS1)C(C)=O | CCCC(C)c1nc(C(C)=O)ns1 | false | CCCC(C)C1CCC(C(C)C)C1 | c1ncsn1 | 198.291 | 53.2365 | 2.6443 | 4 | 0 | 27 | 42.85 |
CN(C(N)=S)C12CC1C=C(C)C2=C | C=C1C(C)=CC2CC12N(C)C(N)=S | false | CC(C)C(C)C12CC1CC(C)C2C | C=C1C=CC2CC12 | 194.303 | 58.2834 | 1.4366 | 1 | 1 | 27 | 29.26 |
CC(=O)NCS(=O)(=O)C(=C)C(N)=N | C=C(C(=N)N)S(=O)(=O)CNC(C)=O | false | CC(C)CCC(C)(C)C(C)C(C)C | 205.239 | 48.6576 | -1.05553 | 4 | 3 | 24 | 113.11 | |
CN1NC2CC2(C#N)S(=O)(=O)C1=O | CN1NC2CC2(C#N)S(=O)(=O)C1=O | true | CCC12CC1CC(C)C(C)C2(C)C | O=C1NNC2CC2S1(=O)=O | 201.207 | 41.9635 | -0.99412 | 5 | 1 | 20 | 90.27 |
CN1CC1C(NC=N)C1=NC=CS1 | CN1CC1C(NC=N)c1nccs1 | false | CCCC(C1CCCC1)C1CC1C | c1csc(CC2CN2)n1 | 196.279 | 53.1924 | 0.69487 | 4 | 2 | 25 | 51.78 |
CC1(C=C)C2=C(CCC1=C)C=NS2 | C=CC1(C)C(=C)CCc2cnsc21 | false | CCC1(C)C(C)CCC2CCCC21 | C=C1CCc2cnsc2C1 | 191.299 | 57.124 | 3.0892 | 2 | 0 | 26 | 12.89 |
OC12CC(C1)COCC#CS2(=O)=O | O=S1(=O)C#CCOCC2CC1(O)C2 | false | CC1(C)CCCCCC2CC1(C)C2 | O=S1(=O)C#CCOCC2CC1C2 | 202.231 | 45.1886 | -0.5091 | 4 | 1 | 23 | 63.6 |
NCC=CC1=NC=C(S1)C#CC=C | C=CC#Cc1cnc(C=CCN)s1 | false | CCCCC1CCC(CCCC)C1 | c1cscn1 | 190.271 | 57.2774 | 1.6525 | 3 | 1 | 23 | 38.91 |
ON=CNC1=C(SC=C1)C=CC#N | N#CC=Cc1sccc1NC=NO | false | CCCCC1CCCC1CCCC | c1ccsc1 | 193.231 | 52.8672 | 2.11428 | 4 | 2 | 20 | 68.41 |
O=C1SN2CC3CC3NCCC2=N1 | O=c1nc2n(s1)CC1CC1NCC2 | false | CC1CC2CCCC3CC3CC2C1 | O=c1nc2n(s1)CC1CC1NCC2 | 197.263 | 49.9757 | -0.161 | 5 | 1 | 24 | 46.92 |
COC1=NSC(CC(N)C(N)=O)=C1 | COc1cc(CC(N)C(N)=O)sn1 | false | CCC1CCC(CC(C)C(C)C)C1 | c1cnsc1 | 201.251 | 49.5398 | -0.4932 | 5 | 2 | 24 | 91.23 |
CC=C(C)C1(C)NC(=S)NC1(C)C | CC=C(C)C1(C)NC(=S)NC1(C)C | true | CCC(C)C1(C)CC(C)CC1(C)C | S=C1NCCN1 | 198.335 | 60.7844 | 1.9676 | 1 | 2 | 31 | 24.06 |
CC1(C)C=CC=C1OC1=NSC=C1 | CC1(C)C=CC=C1Oc1ccsn1 | false | CC1(C)CCCC1CC1CCCC1 | C1=CCC(Oc2ccsn2)=C1 | 193.271 | 53.746 | 3.0018 | 3 | 0 | 24 | 22.12 |
CC(N)C(=C)N1C=CC2=C1SN=N2 | C=C(C(C)N)n1ccc2nnsc21 | false | CC(C)C(C)C1CCC2CCCC21 | c1cc2nnsc2[nH]1 | 194.263 | 54.3844 | 1.3107 | 5 | 1 | 23 | 56.73 |
O=S1(=O)CNC(C#C)C2(CNC2)C1 | C#CC1NCS(=O)(=O)CC12CNC2 | false | CCC1CCC(C)(C)CC12CCC2 | O=S1(=O)CNCC2(CNC2)C1 | 200.263 | 49.7132 | -1.4467 | 4 | 2 | 25 | 58.2 |
CC(C1(O)COC=CC1)S(C)(=O)=O | CC(C1(O)CC=COC1)S(C)(=O)=O | false | CC(C(C)(C)C)C1(C)CCCCC1 | C1=COCCC1 | 206.263 | 48.9646 | 0.0846 | 4 | 1 | 27 | 63.6 |
NC(=S)N(C=C)N1CC(CC=O)C1 | C=CN(C(N)=S)N1CC(CC=O)C1 | false | CCCC1CC(C(CC)C(C)C)C1 | C1CNC1 | 199.279 | 54.5654 | 0.1113 | 3 | 1 | 26 | 49.57 |
CN1CC11C(CN)C(=O)NS1(=O)=O | CN1CC12C(CN)C(=O)NS2(=O)=O | false | CCC1C(C)CC(C)(C)C12CC2C | O=C1CC2(CN2)S(=O)(=O)N1 | 205.239 | 44.9679 | -2.3374 | 5 | 2 | 24 | 92.27 |
OC1(CN(C=C)C1=O)S(=O)(=O)C=C | C=CN1CC(O)(S(=O)(=O)C=C)C1=O | false | CCC1CC(C)(C(C)(C)CC)C1C | O=C1CCN1 | 203.219 | 45.9766 | -0.781 | 4 | 1 | 22 | 74.68 |
ClC1=C(NCC2CN2C=O)NC=C1 | O=CN1CC1CNc1[nH]ccc1Cl | false | CCC1CC1CCC1CCCC1C | c1c[nH]c(NCC2CN2)c1 | 199.641 | 50.8504 | 0.9206 | 2 | 2 | 23 | 47.9 |
OC1C=CN(C=N)C2=C1C(O)=CS2 | N=CN1C=CC(O)c2c(O)csc21 | false | CCC1CCC(C)C2C(C)CCC12 | C1=CNc2sccc2C1 | 196.231 | 51.3463 | 1.42787 | 4 | 3 | 21 | 67.55 |
CN1NC(=S)N2C=CC=CC2C1=O | CN1NC(=S)N2C=CC=CC2C1=O | true | CC1CC(C)C2CCCCC2C1C | O=C1NNC(=S)N2C=CC=CC12 | 195.247 | 52.4107 | 0.002 | 2 | 1 | 22 | 35.58 |
CNN=C1SNC(O)=C1C(=C)OC | C=C(OC)c1c(O)[nH]sc1=NNC | false | CCCC1CCC(C)C1C(C)CC | N=c1cc[nH]s1 | 201.251 | 51.0002 | 0.434 | 5 | 3 | 24 | 69.64 |
CCC1=C(NC)OCONS1(=O)=O | CCC1=C(NC)OCONS1(=O)=O | true | CCC1CCCCC(C)(C)C1CC | O=S1(=O)C=COCON1 | 208.239 | 45.4692 | -0.3764 | 5 | 2 | 25 | 76.66 |
OCCNCC1=CSN=C1C(O)=O | O=C(O)c1nscc1CNCCO | false | CCCCCC1CCCC1C(C)C | c1cnsc1 | 202.235 | 47.8658 | -0.0768 | 5 | 3 | 23 | 82.45 |
CC(C)C1(CCNC(=S)NC1)C=C | C=CC1(C(C)C)CCNC(=S)NC1 | false | CCC1(C(C)C)CCCC(C)CC1 | S=C1NCCCCN1 | 198.335 | 60.6884 | 1.6826 | 1 | 2 | 31 | 24.06 |
CC1C(C(C)C(=O)C1=C)S(C)(=O)=O | C=C1C(=O)C(C)C(S(C)(=O)=O)C1C | false | CC1C(C)C(C)C(C(C)(C)C)C1C | C=C1CCCC1=O | 202.275 | 51.1068 | 0.8107 | 3 | 0 | 27 | 51.21 |
O=C1CNC(=S)N(CC=CC#C)N1 | C#CC=CCN1NC(=O)CNC1=S | false | CCCCCC1CC(C)CCC1C | O=C1CNC(=S)NN1 | 195.247 | 53.4224 | -0.6029 | 2 | 2 | 22 | 44.37 |
NC1=NSC2=C1C(=NS2)C1CNC1 | Nc1nsc2snc(C3CNC3)c12 | false | CC1CCC2CCC(C3CCC3)C12 | c1nsc2snc(C3CNC3)c12 | 212.303 | 55.3151 | 1.0218 | 6 | 2 | 21 | 63.83 |
CC1NCC1C1=C(O)SN=C1CO | CC1NCC1c1c(CO)nsc1O | false | CCC1CCC(C)C1C1CCC1C | c1nscc1C1CNC1 | 200.263 | 49.9073 | 0.4163 | 5 | 3 | 25 | 65.38 |
CC1=C(Cl)C(=NN1)C1=C(N)CC=C1 | Cc1[nH]nc(C2=C(N)CC=C2)c1Cl | false | CC1CCC(C2CCCC2C)C1C | C1=CC(c2cc[nH]n2)=CC1 | 195.653 | 53.1991 | 2.00122 | 2 | 2 | 23 | 54.7 |
CC1=CCCNC(=O)NOS1(=O)=O | CC1=CCCNC(=O)NOS1(=O)=O | true | CC1CCCCC(C)C(C)(C)CC1 | O=C1NCCC=CS(=O)(=O)ON1 | 206.223 | 44.9132 | -0.1455 | 4 | 2 | 23 | 84.5 |
NCC1C(O)CN2N1CCS2(=O)=O | NCC1C(O)CN2N1CCS2(=O)=O | true | CCC1C(C)CC2C1CCC2(C)C | O=S1(=O)CCN2CCCN21 | 207.255 | 46.048 | -2.4494 | 5 | 2 | 26 | 86.87 |
CC(=C)C1(CC1)N1SC(N)=CC1=O | C=C(C)C1(n2sc(N)cc2=O)CC1 | false | CC1CC(C)C(C2(C(C)C)CC2)C1 | O=c1ccsn1C1CC1 | 196.275 | 55.0134 | 1.5572 | 4 | 1 | 25 | 48.02 |
CC1CCS(=O)(=O)C(C)(C1)OC=O | CC1CCS(=O)(=O)C(C)(OC=O)C1 | false | CCCC1(C)CC(C)CCC1(C)C | O=S1(=O)CCCCC1 | 206.263 | 47.7388 | 0.7203 | 4 | 0 | 27 | 60.44 |
CNCC1C(COS1(=O)=O)C(N)=N | CNCC1C(C(=N)N)COS1(=O)=O | false | CCCC1C(C(C)C)CCC1(C)C | O=S1(=O)CCCO1 | 207.255 | 47.9906 | -1.51343 | 5 | 3 | 26 | 105.27 |
CC#CC(C)(CC1CO1)S(N)(=O)=O | CC#CC(C)(CC1CO1)S(N)(=O)=O | true | CCCC(C)(CC1CC1)C(C)(C)C | C1CO1 | 203.263 | 49.3192 | -0.1542 | 3 | 1 | 26 | 72.69 |
O=CC12C3N1CC(CC3=O)S2(=O)=O | O=CC12C3C(=O)CC(CN31)S2(=O)=O | false | CCC12C3CC(CC(C)C31)C2(C)C | O=C1CC2CN3C1C3S2(=O)=O | 201.203 | 41.6208 | -1.6644 | 5 | 0 | 20 | 71.29 |
S=C1NN=C2CC3=CC=CC3C2N1 | S=C1NN=C2CC3=CC=CC3C2N1 | true | CC1CCC2CC3CCCC3C2C1 | S=C1NN=C2CC3=CC=CC3C2N1 | 191.259 | 55.4224 | 0.7048 | 2 | 2 | 22 | 36.42 |
CN(O)S(=O)(=O)C(=N)NC=CC=C | C=CC=CNC(=N)S(=O)(=O)N(C)O | false | CCCCCC(C)C(C)(C)C(C)C | 205.239 | 48.6687 | -0.13873 | 4 | 3 | 24 | 93.49 | |
CC1(OC1C(=C)S(C)(=O)=O)C1CO1 | C=C(C1OC1(C)C1CO1)S(C)(=O)=O | false | CC(C1CC1(C)C1CC1)C(C)(C)C | C1OC1C1CO1 | 204.247 | 47.0018 | 0.101 | 4 | 0 | 25 | 59.2 |
CC=CN(CCC(N)C=C)C(N)=S | C=CC(N)CCN(C=CC)C(N)=S | false | CCCC(CCC(C)CC)C(C)C | 199.323 | 61.0948 | 0.969 | 2 | 2 | 30 | 55.28 | |
OCC1=NC2=C(S1)C(=C)C=NC=N2 | C=C1C=NC=Nc2nc(CO)sc21 | false | CCC1CC2CCCCC(C)C2C1 | C=C1C=NC=Nc2ncsc21 | 193.231 | 53.7148 | 1.3928 | 5 | 1 | 20 | 57.84 |
O=C1C2=CC=CC=NC2=CS1(=O)=O | O=C1C2=CC=CC=NC2=CS1(=O)=O | true | CC1C2CCCCCC2CC1(C)C | O=C1C2=CC=CC=NC2=CS1(=O)=O | 195.199 | 47.7248 | 0.3498 | 4 | 0 | 18 | 63.57 |
OCC(=C)N1CC2C(C#C)N2C1=S | C#CC1C2CN(C(=C)CO)C(=S)N12 | false | CCC(C)C1CC2C(CC)C2C1C | S=C1NCC2CN12 | 194.259 | 53.7778 | -0.2211 | 2 | 1 | 23 | 26.48 |
COCC1CC(C=CC=O)S1(=O)=O | COCC1CC(C=CC=O)S1(=O)=O | true | CCCCC1CC(CCC)C1(C)C | O=S1(=O)CCC1 | 204.247 | 48.1928 | -0.0564 | 4 | 0 | 25 | 60.44 |
NC1CC2=C(Cl)C3=C(OCO3)N=C12 | NC1Cc2c1nc1c(c2Cl)OCO1 | false | CC1CC2C(C)C3CCCC3CC12 | c1c2c(nc3c1OCO3)CC2 | 198.609 | 46.0024 | 1.0196 | 4 | 1 | 20 | 57.37 |
NCC(=N)NC1=CSC2=C1C=CN2 | N=C(CN)Nc1csc2[nH]ccc12 | false | CCC(C)CC1CCC2CCCC21 | c1cc2ccsc2[nH]1 | 194.263 | 56.5795 | 1.57727 | 3 | 4 | 23 | 77.69 |
CCCNN1OC(C#C)=C(Cl)C1=N | C#Cc1on(NCCC)c(=N)c1Cl | false | CCCCC1CC(CC)C(C)C1C | N=c1cco[nH]1 | 199.641 | 50.0164 | 1.14877 | 4 | 2 | 23 | 53.95 |
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