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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
ONC(=O)NC1C2CCS(=O)(=O)C12 | O=C(NO)NC1C2CCS(=O)(=O)C21 | false | CCC(C)CC1C2CCC(C)(C)C21 | O=S1(=O)CCC2CC21 | 206.223 | 42.9237 | -1.1397 | 4 | 3 | 23 | 95.5 |
CNC(=S)N1CC1(C)C(C)(C)C=O | CNC(=S)N1CC1(C)C(C)(C)C=O | true | CCC(C)C1CC1(C)C(C)(C)CC | C1CN1 | 200.307 | 56.6137 | 0.7901 | 2 | 1 | 29 | 32.11 |
NC1=NC=CN1C(=C)C1=NSC=C1 | C=C(c1ccsn1)n1ccnc1N | false | CC1CCCC1C(C)C1CCCC1 | C=C(c1ccsn1)n1ccnc1 | 192.247 | 53.1854 | 1.4408 | 5 | 1 | 21 | 56.73 |
CN1SC(C(C)=NN)=C(C#C)C1=O | C#Cc1c(C(C)=NN)sn(C)c1=O | false | CCC(C)C1CC(C)C(C)C1CC | O=c1ccs[nH]1 | 195.247 | 53.8934 | 0.1108 | 5 | 1 | 22 | 60.38 |
CCN1CCC2=CC=C(Cl)C1=C2Cl | CCN1CCc2ccc(Cl)c1c2Cl | false | CCC1CCC2CCC(C)C1C2C | c1cc2cc(c1)NCC2 | 216.111 | 58.053 | 3.3758 | 1 | 0 | 24 | 3.24 |
ClC1=CN=C(C=C1C=O)C1CCO1 | O=Cc1cc(C2CCO2)ncc1Cl | false | CCC1CC(C2CCC2)CCC1C | c1ccc(C2CCO2)nc1 | 197.621 | 47.9445 | 2.0089 | 3 | 0 | 21 | 39.19 |
CCC1=C(CO)CC2=C(C1)SC=C2 | CCC1=C(CO)Cc2ccsc2C1 | false | CCC1CC2CCCC2CC1CC | C1=CCc2sccc2C1 | 194.299 | 56.1298 | 2.5456 | 2 | 1 | 27 | 20.23 |
CC1(N)C2(C)OCCC2NS1(=O)=O | CC12OCCC1NS(=O)(=O)C2(C)N | false | CC1(C)CC2CCCC2(C)C1(C)C | O=S1(=O)CC2OCCC2N1 | 206.267 | 47.4099 | -0.8581 | 4 | 2 | 27 | 81.42 |
OS(=O)(=O)C1CC2NCC(=C)C2N1 | C=C1CNC2CC(S(=O)(=O)O)NC12 | false | CC1CCC2CC(C(C)(C)C)CC12 | C=C1CNC2CCNC12 | 204.251 | 47.808 | -0.9098 | 4 | 3 | 25 | 78.43 |
CC1CC(O1)C1=CC(O)=C(S1)C=C | C=Cc1sc(C2CC(C)O2)cc1O | false | CCC1CC(C2CC(C)C2)CC1C | c1csc(C2CCO2)c1 | 196.271 | 53.9798 | 2.9466 | 3 | 1 | 25 | 29.46 |
CCNC1CNC(=S)NC1C=NO | CCNC1CNC(=S)NC1C=NO | true | CCCC1CCC(C)CC1CCC | S=C1NCCCN1 | 202.283 | 55.2676 | -0.7292 | 4 | 4 | 27 | 68.68 |
NC1=C2SC(CCON=CC#C2)=N1 | Nc1nc2sc1C#CC=NOCC2 | false | CC1CC2CCCCCCCC1C2 | C1#Cc2cnc(s2)CCON=C1 | 193.231 | 51.5524 | 0.6353 | 5 | 1 | 20 | 60.5 |
CC1CC1CC(O)CNNC(N)=S | CC1CC1CC(O)CNNC(N)=S | true | CC(C)CCCC(C)CC1CC1C | C1CC1 | 203.311 | 55.8186 | -0.2688 | 3 | 4 | 30 | 70.31 |
CN1N=CCCC1C1=C(N)C=NS1 | CN1N=CCCC1c1sncc1N | false | CC1CCCCC1C1CCCC1C | C1=NNC(c2ccns2)CC1 | 196.279 | 54.7564 | 1.4778 | 5 | 1 | 25 | 54.51 |
ON=C1C2CN2S(=O)(=O)C=C1C=O | O=CC1=CS(=O)(=O)N2CC2C1=NO | false | CCC1CC(C)(C)C2CC2C1CC | N=C1C=CS(=O)(=O)N2CC12 | 202.191 | 42.7823 | -1.073 | 5 | 1 | 19 | 86.81 |
O=S1(=O)COCC2C3CC(O3)C=C12 | O=S1(=O)COCC2C1=CC1CC2O1 | false | CC1(C)CCCC2C3CC(C3)CC21 | O=S1(=O)COCC2C1=CC1CC2O1 | 202.231 | 44.5898 | 0.0601 | 4 | 0 | 23 | 52.6 |
NS(=O)(=O)C1C2CCNC(=O)CN12 | NS(=O)(=O)C1C2CCNC(=O)CN21 | false | CC1CCCC2C(C1)C2C(C)(C)C | O=C1CN2CC2CCN1 | 205.239 | 45.0159 | -2.1949 | 4 | 2 | 24 | 92.27 |
N=C1OC2CC22N1CS(=O)(=O)C2=O | N=C1OC2CC23C(=O)S(=O)(=O)CN13 | false | CC1CC2CC23C1CC(C)(C)C3C | N=C1OC2CC23C(=O)S(=O)(=O)CN13 | 202.191 | 40.5805 | -1.32303 | 5 | 1 | 19 | 87.53 |
C=CC1C=CC(NC2=NSN=C2)=N1 | C=CC1C=CC(Nc2cnsn2)=N1 | false | CCC1CCC(CC2CCCC2)C1 | C1=CC(Nc2cnsn2)=NC1 | 192.247 | 54.0917 | 1.4729 | 5 | 1 | 21 | 50.17 |
CCC1=CC(CN)=C(NC)C=C1Cl | CCc1cc(CN)c(NC)cc1Cl | false | CCC1CC(CC)C(CC)CC1C | c1ccccc1 | 198.697 | 58.2681 | 2.4028 | 2 | 2 | 28 | 38.05 |
CCC1=NN2SC(C)=CN2C1=NC | CCc1nn2sc(C)cn2c1=NC | false | CCC1CC2CC(C)CC2C1CC | N=c1cnn2sccn12 | 196.279 | 52.12 | 0.89662 | 5 | 0 | 25 | 34.07 |
COCC1=CC2=C(COC=CC2)S1 | COCc1cc2c(s1)COC=CC2 | false | CCCC1CC2CCCCCC2C1 | C1=COCc2sccc2C1 | 196.271 | 52.665 | 2.4809 | 3 | 0 | 25 | 18.46 |
CC1(C)OC2=C(C=C(N)S2)S1(=O)=O | CC1(C)Oc2sc(N)cc2S1(=O)=O | false | CC1CC2CC(C)(C)C(C)(C)C2C1 | O=S1(=O)COc2sccc21 | 219.287 | 50.6242 | 1.2325 | 5 | 1 | 22 | 69.39 |
CC(N)C1(CC=C)CS(=O)(=O)NN1 | C=CCC1(C(C)N)CS(=O)(=O)NN1 | false | CCCC1(C(C)C)CCC(C)(C)C1 | O=S1(=O)CCNN1 | 205.283 | 51.2526 | -0.9139 | 4 | 3 | 28 | 84.22 |
C=C1OC=C2C3C(CS3(=O)=O)C=C12 | C=c1occ2c1=CC1CS(=O)(=O)C21 | false | CC1CCC2C1CC1CC(C)(C)C12 | C=c1occ2c1=CC1CS(=O)(=O)C21 | 196.227 | 47.9628 | -0.4303 | 3 | 0 | 21 | 47.28 |
CN=CN(C(CO)C#CC)C(N)=S | CC#CC(CO)N(C=NC)C(N)=S | false | CCCC(CC)C(CCC)C(C)C | 199.279 | 57.3642 | -0.4257 | 3 | 2 | 26 | 61.85 | |
CNC(=S)N(C)C=C1OCCC1O | CNC(=S)N(C)C=C1OCCC1O | true | CCC(C)C(C)CC1CCCC1C | C=C1CCCO1 | 202.279 | 54.0795 | 0.0451 | 3 | 2 | 27 | 44.73 |
CN=CN(C1CNC1)S(=O)(=O)CN | CN=CN(C1CNC1)S(=O)(=O)CN | true | CCCC(C1CCC1)C(C)(C)CC | C1CNC1 | 206.271 | 50.8869 | -1.8357 | 5 | 2 | 27 | 87.79 |
CC1CC(O)C(O)C2CN2S1(=O)=O | CC1CC(O)C(O)C2CN2S1(=O)=O | true | CC1CC(C)C(C)(C)C2CC2C1C | O=S1(=O)CCCCC2CN21 | 207.251 | 45.5064 | -1.4856 | 4 | 2 | 26 | 77.61 |
CCC1=C(SC(O)=C1)N1N=CN=N1 | CCc1cc(O)sc1-n1ncnn1 | false | CCC1CC(C)CC1C1CCCC1 | c1csc(-n2ncnn2)c1 | 196.235 | 48.0738 | 0.9918 | 6 | 1 | 21 | 63.83 |
CC1COC2OC1CC2NC(N)=S | CC1COC2OC1CC2NC(N)=S | true | CC(C)CC1CC2CC1CCC2C | C1CC2CCC(O1)O2 | 202.279 | 52.1031 | -0.0305 | 3 | 2 | 27 | 56.51 |
NC(=N)C(=O)CCC1=CSC=C1Cl | N=C(N)C(=O)CCc1cscc1Cl | false | CC(C)C(C)CCC1CCCC1C | c1ccsc1 | 216.693 | 54.5711 | 1.83917 | 3 | 2 | 22 | 66.94 |
ON1CC(O)(CNC1=S)C1COC1 | ON1CC(O)(C2COC2)CNC1=S | false | CC1CCC(C)(C2CCC2)CC1C | S=C1NCC(C2COC2)CN1 | 204.251 | 48.352 | -1.0568 | 4 | 3 | 25 | 64.96 |
NC1=NC(C2CN2C=O)=C(S1)C=O | Nc1nc(C2CN2C=O)c(C=O)s1 | false | CCC1CC(C)CC1C1CC1CC | c1nc(C2CN2)cs1 | 197.219 | 47.4249 | 0.0509 | 5 | 1 | 20 | 76.06 |
CC1(CO)CC(=C)C2=NSC=C2N1 | C=C1CC(C)(CO)Nc2csnc21 | false | CCC1(C)CC(C)C2CCCC2C1 | C=C1CCNc2csnc21 | 196.275 | 54.8785 | 1.7229 | 4 | 2 | 25 | 45.15 |
N=C1NC(OC23CC2CCC3)=CS1 | N=c1[nH]c(OC23CCCC2C3)cs1 | false | CC1CCC(CC23CCCC2C3)C1 | N=c1[nH]c(OC23CCCC2C3)cs1 | 196.275 | 49.8414 | 1.87707 | 3 | 2 | 25 | 48.87 |
CNN1C(C=C(C)C)C(=O)NC1=S | CNN1C(=S)NC(=O)C1C=C(C)C | false | CCC1C(C)CC(C)C1CC(C)C | O=C1CNC(=S)N1 | 199.279 | 54.8584 | 0.1723 | 3 | 2 | 26 | 44.37 |
ClC1=CC=C2NC(NC2=C1)=CC=O | O=CC=C1Nc2ccc(Cl)cc2N1 | false | CCCC1CC2CCC(C)CC2C1 | C=C1Nc2ccccc2N1 | 194.621 | 52.8444 | 2.2177 | 3 | 2 | 20 | 41.13 |
CNC(=S)N1CC2=CSN=C2CO1 | CNC(=S)N1Cc2csnc2CO1 | false | CCC(C)C1CCC2CCCC2C1 | c1snc2c1CNOC2 | 215.303 | 54.1037 | 0.8946 | 4 | 1 | 22 | 37.39 |
CN1CC2N(C=NO)C2(C)S1(=O)=O | CN1CC2N(C=NO)C2(C)S1(=O)=O | true | CCCC1C2CC(C)C(C)(C)C12C | O=S1(=O)NCC2NC21 | 205.239 | 45.8603 | -0.9205 | 4 | 1 | 24 | 72.98 |
CC(C)C1C2CNC(=S)N2CC1=O | CC(C)C1C(=O)CN2C(=S)NCC12 | false | CC(C)C1C(C)CC2C(C)CCC21 | O=C1CC2CNC(=S)N2C1 | 198.291 | 54.4297 | 0.4 | 2 | 1 | 27 | 32.34 |
CN=C1CCC2(CN12)C1=CSC=C1 | CN=C1CCC2(c3ccsc3)CN12 | false | CCC1CCC2(C3CCCC3)CC12 | N=C1CCC2(c3ccsc3)CN12 | 192.287 | 55.296 | 2.0811 | 2 | 0 | 25 | 15.37 |
CCN1CC(=O)CCC(=O)NC1=S | CCN1CC(=O)CCC(=O)NC1=S | true | CCC1CC(C)CCC(C)CC1C | O=C1CCC(=O)NC(=S)NC1 | 200.263 | 52.2287 | 0.0723 | 3 | 1 | 25 | 49.41 |
CCC(=CN(N)C(=S)NO)C(C)O | CCC(=CN(N)C(=S)NO)C(C)O | true | CCC(C)C(C)CC(CC)C(C)C | 205.283 | 53.6014 | 0.1005 | 4 | 4 | 28 | 81.75 | |
CCCN(C=O)C1=C(C)NC(=O)S1 | CCCN(C=O)c1sc(=O)[nH]c1C | false | CCCC(CC)C1CC(C)CC1C | O=c1[nH]ccs1 | 200.263 | 53.3777 | 1.11762 | 3 | 1 | 25 | 53.17 |
C=C1CCC2(NC(C1)S2(=O)=O)C#C | C#CC12CCC(=C)CC(N1)S2(=O)=O | false | CCC12CCC(C)CC(C1)C2(C)C | C=C1CCC2NC(C1)S2(=O)=O | 197.259 | 50.3985 | 0.4001 | 3 | 1 | 24 | 46.17 |
CC1OCC=C1N1C=C(C)SC1=N | Cc1cn(C2=CCOC2C)c(=N)s1 | false | CC1CC(C)C(C2CCCC2C)C1 | N=c1sccn1C1=CCOC1 | 196.275 | 52.5877 | 1.59709 | 4 | 1 | 25 | 38.01 |
CC12CC1N(C(=O)N2)C1=CC=NS1 | CC12CC1N(c1ccns1)C(=O)N2 | false | CC1CC2(C)CC2C1C1CCCC1 | O=C1NC2CC2N1c1ccns1 | 195.247 | 49.9347 | 1.2037 | 3 | 1 | 22 | 45.23 |
CC=CC1C2CC3=C(SC(=N)N3)C12 | CC=CC1C2Cc3[nH]c(=N)sc3C12 | false | CCCC1C2CC3CC(C)CC3C12 | N=c1[nH]c2c(s1)C1CC1C2 | 192.287 | 52.7634 | 2.01747 | 2 | 2 | 25 | 39.64 |
C#CC1=CC(=CC#N)C2=C1SC=N2 | C#CC1=CC(=CC#N)c2ncsc21 | false | CCCC1CC(CC)C2CCCC12 | C=C1C=Cc2scnc21 | 184.223 | 52.514 | 2.08028 | 3 | 0 | 17 | 36.68 |
CN1NCCCC(C)(C)OS1(=O)=O | CN1NCCCC(C)(C)OS1(=O)=O | true | CC1CCCCC(C)(C)CC1(C)C | O=S1(=O)NNCCCCO1 | 208.283 | 49.0835 | 0.2566 | 4 | 1 | 29 | 58.64 |
CNC1=C(SN=C1NC1CC1)C#C | C#Cc1snc(NC2CC2)c1NC | false | CCC1CCC(CC2CC2)C1CC | c1cc(NC2CC2)ns1 | 193.275 | 56.2404 | 1.7404 | 4 | 2 | 24 | 36.95 |
CCONC(=S)NC(=O)CC(C)=C | C=C(C)CC(=O)NC(=S)NOCC | false | CCCCC(C)CC(C)CC(C)C | 202.279 | 54.9334 | 0.8948 | 3 | 2 | 27 | 50.36 | |
CCNC1=C(C)C(=NN)N(CC)S1 | CCNc1sn(CC)c(=NN)c1C | false | CCCC1CC(CC)C(CC)C1C | N=c1ccs[nH]1 | 200.311 | 56.6341 | 1.08412 | 5 | 2 | 29 | 55.34 |
CC(=O)S(=O)(=O)OCCC#CCO | CC(=O)S(=O)(=O)OCCC#CCO | true | CCCCCCCC(C)(C)C(C)C | 206.219 | 45.0316 | -0.7349 | 5 | 1 | 23 | 80.67 | |
CCC1(C)C2C=CC(C1=O)S2(=O)=O | CCC1(C)C(=O)C2C=CC1S2(=O)=O | false | CCC1(C)C(C)C2CCC1C2(C)C | O=C1CC2C=CC1S2(=O)=O | 200.259 | 49.0408 | 0.7072 | 3 | 0 | 25 | 51.21 |
OC1C2CCCC12CS(=O)(=O)C=O | O=CS(=O)(=O)CC12CCCC1C2O | false | CCC(C)(C)CC12CCCC1C2C | C1CC2CC2C1 | 204.247 | 46.3181 | -0.2476 | 4 | 1 | 25 | 71.44 |
NS(=O)(=O)C1=NOC2CC2C1C=C | C=CC1C(S(N)(=O)=O)=NOC2CC21 | false | CCC1C2CC2CCC1C(C)(C)C | C1=NOC2CC2C1 | 202.235 | 47.2092 | -0.1907 | 4 | 1 | 23 | 81.75 |
CN1C=CC2=C(Cl)C=C(Cl)C(Cl)=C12 | Cn1ccc2c(Cl)cc(Cl)c(Cl)c21 | false | CC1CC(C)C2CCC(C)C2C1C | c1ccc2[nH]ccc2c1 | 234.513 | 57.949 | 4.1385 | 1 | 0 | 19 | 4.93 |
CCCNC1=C(Cl)C=C(NC=O)S1 | CCCNc1sc(NC=O)cc1Cl | false | CCCCC1CC(CCC)CC1C | c1ccsc1 | 218.709 | 57.7964 | 2.7917 | 3 | 2 | 24 | 41.13 |
NC1C(N)C(C=C)(C1O)S(O)(=O)=O | C=CC1(S(=O)(=O)O)C(N)C(N)C1O | false | CCC1(C(C)(C)C)C(C)C(C)C1C | C1CCC1 | 208.239 | 46.4342 | -2.1719 | 5 | 4 | 25 | 126.64 |
O=S1(=O)CCOCOC1C1CCN1 | O=S1(=O)CCOCOC1C1CCN1 | true | CC1(C)CCCCCC1C1CCC1 | O=S1(=O)CCOCOC1C1CCN1 | 207.251 | 45.8865 | -0.9065 | 5 | 1 | 26 | 64.63 |
NC12C3CC(C1CN3)N(O)S2(=O)=O | NC12C3CC(C1CN3)N(O)S2(=O)=O | true | CC1C2CC3CCC2C3(C)C1(C)C | O=S1(=O)NC2CC3NCC2C31 | 205.239 | 43.1494 | -1.9637 | 5 | 3 | 24 | 95.66 |
NC(=S)N1C=CCC(C#N)C1C=C | C=CC1C(C#N)CC=CN1C(N)=S | false | CCC1CCCC(C(C)C)C1CC | C1=CNCCC1 | 193.275 | 55.4694 | 1.14378 | 2 | 1 | 24 | 53.05 |
CC1CC(C#C)C2N1C1=NSC=C21 | C#CC1CC(C)N2c3nscc3C12 | false | CCC1CC(C)C2C3CCCC3C12 | c1snc2c1C1CCCN21 | 190.271 | 53.736 | 2.0458 | 3 | 0 | 23 | 16.13 |
CCC(=O)CC1=NC(C=CC)=CS1 | CC=Cc1csc(CC(=O)CC)n1 | false | CCCC1CCC(CC(C)CC)C1 | c1cscn1 | 195.287 | 55.824 | 2.6978 | 3 | 0 | 26 | 29.96 |
CC1(O)C(N)C1(C=C)N(O)C(N)=S | C=CC1(N(O)C(N)=S)C(N)C1(C)O | false | CCC1(C(C)C(C)C)C(C)C1(C)C | C1CC1 | 203.267 | 51.9381 | -1.0621 | 4 | 4 | 26 | 95.74 |
OC1=C2C3CC4OC4C3N2SC1=O | O=c1sn2c(c1O)C1CC3OC3C12 | false | CC1CC2C(C1C)C1CC3CC3C21 | O=c1cc2n(s1)C1C2CC2OC21 | 197.215 | 45.2998 | 0.4248 | 5 | 1 | 20 | 54.76 |
CCC1=CNC(=S)NCCC2NC12 | CCC1=CNC(=S)NCCC2NC12 | true | CCC1CCC(C)CCCC2CC12 | S=C1NC=CC2NC2CCN1 | 197.307 | 57.4391 | 0.4885 | 2 | 3 | 28 | 46 |
CC1ON=C(OS(N)(=O)=O)C(C)=C1 | CC1=CC(C)ON=C1OS(N)(=O)=O | false | CC1CCC(CC(C)(C)C)C(C)C1 | C1=CCON=C1 | 206.223 | 45.9312 | -0.115 | 5 | 1 | 23 | 90.98 |
CC(CO)OCC(CO)S(C)(=O)=O | CC(CO)OCC(CO)S(C)(=O)=O | true | CCC(C)CCC(CC)C(C)(C)C | 212.267 | 48.2174 | -1.2107 | 5 | 2 | 29 | 83.83 | |
CC1=NSN=C1C#CC1CC=NN1 | Cc1nsnc1C#CC1CC=NN1 | false | CC1CCCC1CCC1CCCC1 | C(#CC1CC=NN1)c1cnsn1 | 192.247 | 51.5567 | 0.54572 | 5 | 1 | 21 | 50.17 |
CC1(C=CC=C1)C1CC=CS1(=O)=O | CC1(C2CC=CS2(=O)=O)C=CC=C1 | false | CC1(C)CCCC1C1(C)CCCC1 | O=S1(=O)C=CCC1C1C=CC=C1 | 196.271 | 52.8518 | 1.8195 | 2 | 0 | 25 | 34.14 |
COC=CC=C1N(N)C(=S)NC1=O | COC=CC=C1C(=O)NC(=S)N1N | false | CCCCCC1C(C)CC(C)C1C | C=C1NC(=S)NC1=O | 199.235 | 50.9991 | -0.3792 | 4 | 2 | 22 | 67.59 |
CC12CN3CC(N1)C1=C(C=NS1)C23 | CC12CN3CC(N1)c1sncc1C32 | false | CC12CC3CC(C1)C2C1CCCC31 | c1nsc2c1C1C3CN1CC2N3 | 193.275 | 50.7097 | 0.9164 | 4 | 1 | 24 | 28.16 |
O=C1OC2=C(S1)C1COCC(C2)N1 | O=c1oc2c(s1)C1COCC(C2)N1 | false | CC1CC2CC3CCCC(C3)C2C1 | O=c1oc2c(s1)C1COCC(C2)N1 | 199.231 | 47.0427 | 0.2869 | 5 | 1 | 22 | 51.47 |
CC12OCOC1(C2C#N)S(C)(=O)=O | CC12OCOC1(S(C)(=O)=O)C2C#N | false | CCC1C2(C)CCCC12C(C)(C)C | C1OC2CC2O1 | 203.219 | 42.1198 | -0.35632 | 5 | 0 | 22 | 76.39 |
CNC1C(CCCO)=COS1(=O)=O | CNC1C(CCCO)=COS1(=O)=O | true | CCCCC1CCC(C)(C)C1CC | O=S1(=O)CC=CO1 | 207.251 | 47.2553 | -0.4517 | 5 | 2 | 26 | 75.63 |
CN1C2CC(CN(N)C1=S)ON=C2 | CN1C(=S)N(N)CC2CC1C=NO2 | false | CC1CC2CCCC(C2)C(C)C1C | S=C1NCC2CC(C=NO2)N1 | 200.267 | 53.0244 | -0.4643 | 4 | 1 | 25 | 54.09 |
NS(=O)(=O)C1=CCC23CC2CNC13 | NS(=O)(=O)C1=CCC23CC2CNC13 | true | CC(C)(C)C1CCC23CC2CCC13 | C1=CC2NCC3CC32C1 | 200.263 | 48.1379 | -0.4594 | 3 | 2 | 25 | 72.19 |
OS(=O)(=O)C1CCC=CCC1C#C | C#CC1CC=CCCC1S(=O)(=O)O | false | CCC1CCCCCC1C(C)(C)C | C1=CCCCCC1 | 200.259 | 50.6506 | 1.2323 | 2 | 1 | 25 | 54.37 |
CC(C1(CC1)C#N)S(=O)(=O)CCO | CC(C1(C#N)CC1)S(=O)(=O)CCO | false | CCCC(C)(C)C(C)C1(CC)CC1 | C1CC1 | 203.263 | 47.6146 | 0.08578 | 4 | 1 | 26 | 78.16 |
CC1C2NC(C)C3OC2C3S1(=O)=O | CC1NC2C3OC1C3S(=O)(=O)C2C | false | CC1CC2C3CC1C3C(C)(C)C2C | O=S1(=O)CC2NCC3OC2C31 | 203.263 | 47.2165 | -0.7004 | 4 | 1 | 26 | 55.4 |
CC1(CC=C)ONC(=S)N(N)C1=O | C=CCC1(C)ONC(=S)N(N)C1=O | false | CCCC1(C)CCC(C)C(C)C1C | O=C1CONC(=S)N1 | 201.251 | 51.0711 | -0.1568 | 4 | 2 | 24 | 67.59 |
OCC#CC=CCOC1=NSC=N1 | OCC#CC=CCOc1ncsn1 | false | CCCCCCCCC1CCCC1 | c1ncsn1 | 196.231 | 49.4058 | 0.4688 | 5 | 1 | 21 | 55.24 |
CC12CC(=C)C(N1)C1=C(C2)C=CS1 | C=C1CC2(C)Cc3ccsc3C1N2 | false | CC1CC2(C)CC3CCCC3C1C2 | C=C1CC2Cc3ccsc3C1N2 | 191.299 | 56.0617 | 2.6535 | 2 | 1 | 26 | 12.03 |
CN1C=NC(=N)S(=O)(=O)C=CC1=C | C=C1C=CS(=O)(=O)C(=N)N=CN1C | false | CC1CCC(C)C(C)(C)CCC1C | C=C1C=CS(=O)(=O)C(=N)N=CN1 | 199.235 | 51.1815 | 0.33707 | 4 | 1 | 22 | 73.59 |
O=CC12CS(=O)(=O)C1OCC21CO1 | O=CC12CS(=O)(=O)C1OCC21CO1 | true | CCC12CC(C)(C)C1CCC21CC1 | O=S1(=O)CC2C1OCC21CO1 | 204.203 | 40.7068 | -1.2746 | 5 | 0 | 21 | 72.97 |
OCC12CC1CC(NC(=S)N2)C=O | O=CC1CC2CC2(CO)NC(=S)N1 | false | CCC1CC(C)CC2(CC)CC2C1 | S=C1NCCC2CC2N1 | 200.263 | 51.2622 | -0.8273 | 3 | 3 | 25 | 61.36 |
OCC1CNS(=O)(=O)C(=C)C(=O)N1 | C=C1C(=O)NC(CO)CNS1(=O)=O | false | CCC1CCC(C)(C)C(C)C(C)C1 | C=C1C(=O)NCCNS1(=O)=O | 206.223 | 45.079 | -2.0898 | 4 | 3 | 23 | 95.5 |
CC1=NCCC(=C)N(C=N)C(=S)N1 | C=C1CCN=C(C)NC(=S)N1C=N | false | CCC1C(C)CCCC(C)CC1C | C=C1CCN=CNC(=S)N1 | 196.279 | 58.0894 | 1.10577 | 3 | 2 | 25 | 51.48 |
CCC1CS(=O)(=O)OC2(CC)CC12 | CCC1CS(=O)(=O)OC2(CC)CC12 | true | CCC1CC(C)(C)CC2(CC)CC12 | O=S1(=O)CCC2CC2O1 | 204.291 | 49.7818 | 1.5413 | 3 | 0 | 29 | 43.37 |
CC1=C(SC(OC=C)=C1O)C(N)=O | C=COc1sc(C(N)=O)c(C)c1O | false | CCCC1CC(C(C)C)C(C)C1C | c1ccsc1 | 199.231 | 50.0637 | 1.38332 | 4 | 2 | 22 | 72.55 |
OC(=O)C12CCN1CC1=NSC=C21 | O=C(O)C12CCN1Cc1nscc12 | false | CC(C)C12CCC1CC1CCCC12 | c1snc2c1C1CCN1C2 | 196.231 | 46.4548 | 0.6423 | 4 | 1 | 21 | 53.43 |
CCC1=NS(=O)(=O)C2=CNN=CN12 | CCC1=NS(=O)(=O)C2=CNN=CN21 | false | CCC1CC(C)(C)C2CCCCC12 | O=S1(=O)N=CN2C=NNC=C21 | 200.223 | 48.1955 | -0.2143 | 5 | 1 | 21 | 74.13 |
OC1C=CS(=O)(=O)N2CC2C11CN1 | O=S1(=O)C=CC(O)C2(CN2)C2CN21 | false | CC1CCC(C)(C)C2CC2C12CC2 | O=S1(=O)C=CCC2(CN2)C2CN21 | 202.235 | 45.2943 | -1.7694 | 4 | 2 | 23 | 79.32 |
NC1CC2CC1C1=C(O2)C(Cl)=CN1 | NC1CC2CC1c1[nH]cc(Cl)c1O2 | false | CC1CCC2C1CC1CC(C)C2C1 | c1cc2c([nH]1)C1CCC(C1)O2 | 198.653 | 50.1691 | 1.6338 | 2 | 2 | 24 | 51.04 |
CNC1=NSC(=C1)C(CO)C(C)C | CNc1cc(C(CO)C(C)C)sn1 | false | CCC1CCC(C(CC)C(C)C)C1 | c1cnsc1 | 200.307 | 56.3255 | 1.9167 | 4 | 2 | 29 | 45.15 |
OC(C#C)C1COC2=C(N1)C=CS2 | C#CC(O)C1COc2sccc2N1 | false | CCC(C)C1CCC2CCCC2C1 | c1cc2c(s1)OCCN2 | 195.243 | 52.0645 | 0.9151 | 4 | 2 | 22 | 41.49 |
N=CNC=CC1=NSC=C1CC#C | C#CCc1csnc1C=CNC=N | false | CCCCCC1CCCC1CCC | c1cnsc1 | 191.259 | 55.6044 | 1.48617 | 3 | 2 | 22 | 48.77 |
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