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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNCCOC1(C)OCCS1(=O)=O | CNCCOC1(C)OCCS1(=O)=O | true | CCCCCC1(C)CCCC1(C)C | O=S1(=O)CCOC1 | 209.267 | 48.0225 | -0.6589 | 5 | 1 | 28 | 64.63 |
OCC(=C)C(C=C)N1CCNC1=S | C=CC(C(=C)CO)N1CCNC1=S | false | CCC(C)C(CC)C1CCCC1C | S=C1NCCN1 | 198.291 | 57.5175 | 0.2796 | 2 | 2 | 27 | 35.5 |
O=C1COS(=O)(=O)CCCCC=C1 | O=C1C=CCCCCS(=O)(=O)OC1 | false | CC1CCCCCCC(C)(C)CC1 | O=C1C=CCCCCS(=O)(=O)OC1 | 204.247 | 47.7368 | 0.642 | 4 | 0 | 25 | 60.44 |
NC1=CC2=C(CCC=C2C2CO2)S1 | Nc1cc2c(s1)CCC=C2C1CO1 | false | CC1CC2CCCC(C3CC3)C2C1 | C1=C(C2CO2)c2ccsc2CC1 | 193.271 | 54.7694 | 2.0587 | 3 | 1 | 24 | 38.55 |
CC1CN1S(=O)(=O)NC1C(C)C1C | CC1C(C)C1NS(=O)(=O)N1CC1C | false | CC1CC1C(C)(C)CC1C(C)C1C | O=S(=O)(NC1CC1)N1CC1 | 204.295 | 50.3395 | 0.1793 | 2 | 1 | 29 | 49.18 |
CC12CN1S(=O)(=O)COC(CO)C2 | CC12CC(CO)OCS(=O)(=O)N1C2 | false | CCC1CCC(C)(C)C2CC2(C)C1 | O=S1(=O)COCCC2CN21 | 207.251 | 45.4736 | -0.8708 | 4 | 1 | 26 | 66.61 |
CN1N=C(C)C(Cl)=C1C1(N)CCC1 | Cc1nn(C)c(C2(N)CCC2)c1Cl | false | CC1CC(C)C(C2(C)CCC2)C1C | c1cc(C2CCC2)[nH]n1 | 199.685 | 52.6714 | 1.71982 | 3 | 1 | 27 | 43.84 |
CC(O)C(C1CO1)C1=NSC(C)=N1 | Cc1nc(C(C(C)O)C2CO2)ns1 | false | CC1CCC(C(C(C)C)C2CC2)C1 | c1nc(CC2CO2)ns1 | 200.263 | 48.8078 | 0.70972 | 5 | 1 | 25 | 58.54 |
CC12OC1C=C1N(O)C(=S)NC=C21 | CC12OC1C=C1C2=CNC(=S)N1O | false | CC1CCC2C(CC3CC32C)C1C | S=C1NC=C2C(=CC3OC23)N1 | 196.231 | 48.8032 | 0.5046 | 3 | 2 | 21 | 48.03 |
CC(=C)OC1C=CCCCS1(=O)=O | C=C(C)OC1C=CCCCS1(=O)=O | false | CC(C)CC1CCCCCC1(C)C | O=S1(=O)CC=CCCC1 | 202.275 | 51.8478 | 1.6275 | 3 | 0 | 27 | 43.37 |
COC1=CC(NN)=CC2=CSN=C12 | COc1cc(NN)cc2csnc12 | false | CCC1CC(CC)C2CCCC2C1 | c1ccc2nscc2c1 | 195.247 | 53.9821 | 1.5905 | 5 | 2 | 22 | 60.17 |
CCS(=O)(=O)C12COC(=C)CC1N2 | C=C1CC2NC2(S(=O)(=O)CC)CO1 | false | CCC(C)(C)C12CCC(C)CC1C2 | C=C1CC2NC2CO1 | 203.263 | 48.8245 | 0.0232 | 4 | 1 | 26 | 65.31 |
OCC=CN1C=CC(=O)ONC1=S | O=C1C=CN(C=CCO)C(=S)NO1 | false | CCCCC1CCC(C)CCC1C | O=C1C=CNC(=S)NO1 | 200.219 | 49.0305 | -0.3456 | 4 | 2 | 21 | 61.8 |
CC(=C)OCCC1=NSN(O)C1=O | C=C(C)OCCc1nsn(O)c1=O | false | CC(C)CCCC1CCC(C)C1C | O=c1cns[nH]1 | 202.235 | 48.0285 | 0.6348 | 6 | 1 | 23 | 64.35 |
NCCC12CC(C1)CNNC(=S)N2 | NCCC12CC(CNNC(=S)N1)C2 | false | CCCC12CC(C)CCCC(C1)C2 | S=C1NNCC2CC(C2)N1 | 200.311 | 55.9985 | -0.5337 | 3 | 4 | 29 | 62.11 |
COCC1C2C1(N)CCNS2(=O)=O | COCC1C2C1(N)CCNS2(=O)=O | true | CCCC1C2C(C)(C)CCCC12C | O=S1(=O)NCCC2CC21 | 206.267 | 47.6119 | -1.3482 | 4 | 2 | 27 | 81.42 |
CC(O)C12NC1C(N)C1=CSC=C21 | CC(O)C12NC1C(N)c1cscc12 | false | CC1C2CCCC2C2(C(C)C)CC12 | c1scc2c1CC1NC21 | 196.275 | 51.5299 | 0.3094 | 4 | 3 | 25 | 68.19 |
CC(CO)C(NS(=O)(=O)NN)C=C | C=CC(NS(=O)(=O)NN)C(C)CO | false | CCC(C)C(CC)CC(C)(C)CC | 209.271 | 49.6134 | -1.5329 | 4 | 4 | 28 | 104.45 | |
CCC1=C(SC=C1)C(O)=CNNC | CCc1ccsc1C(O)=CNNC | false | CCCCC(C)C1CCCC1CC | c1ccsc1 | 198.291 | 56.4982 | 1.8909 | 4 | 3 | 27 | 44.29 |
COC1C(C)NC(C)C1S(N)(=O)=O | COC1C(C)NC(C)C1S(N)(=O)=O | true | CCC1C(C)CC(C)C1C(C)(C)C | C1CCNC1 | 208.283 | 49.7519 | -0.9613 | 4 | 2 | 29 | 81.42 |
CC1=CN=C(S1)C(=CC1CN1)C#N | Cc1cnc(C(C#N)=CC2CN2)s1 | false | CCC(CC1CC1)C1CCC(C)C1 | C(=CC1CN1)c1nccs1 | 191.259 | 52.2317 | 1.3303 | 4 | 1 | 22 | 58.62 |
CC1CCCC1C1=CC=C(CO)S1 | CC1CCCC1c1ccc(CO)s1 | false | CCC1CCC(C2CCCC2C)C1 | c1csc(C2CCCC2)c1 | 196.315 | 55.9978 | 3.144 | 2 | 1 | 29 | 20.23 |
OC12C=NOC1CNN=CS2(=O)=O | O=S1(=O)C=NNCC2ON=CC21O | false | CC1(C)CCCCC2CCCC21C | O=S1(=O)C=NNCC2ON=CC21 | 205.195 | 43.7293 | -1.9791 | 7 | 2 | 20 | 100.35 |
O=C1SNC2=C1C(CN2)=CC1CO1 | O=c1s[nH]c2c1C(=CC1CO1)CN2 | false | CC1CCC2CCC(CC3CC3)C12 | O=c1s[nH]c2c1C(=CC1CO1)CN2 | 196.231 | 51.1464 | 0.6441 | 4 | 2 | 21 | 57.42 |
CCC1CC=C(C1)NC(=S)NC=O | CCC1CC=C(NC(=S)NC=O)C1 | false | CCCC(C)CC1CCC(CC)C1 | C1=CCCC1 | 198.291 | 56.0314 | 1.3108 | 2 | 2 | 27 | 41.13 |
CC12CCC3C(C=C1)N2CS3(=O)=O | CC12C=CC3C(CC1)S(=O)(=O)CN32 | false | CC1(C)CC2C3CCC2(C)CCC31 | O=S1(=O)CN2C3C=CC2C1CC3 | 199.275 | 49.9808 | 0.5338 | 3 | 0 | 26 | 37.38 |
CC(C)(CC1=NC(=O)NS1)C(N)=N | CC(C)(Cc1nc(=O)[nH]s1)C(=N)N | false | CC1CCC(CC(C)(C)C(C)C)C1 | O=c1ncs[nH]1 | 200.267 | 52.1338 | 0.33607 | 4 | 3 | 25 | 95.62 |
CC1CC(N)C(CS(N)(=O)=O)CO1 | CC1CC(N)C(CS(N)(=O)=O)CO1 | true | CC1CCC(CC(C)(C)C)C(C)C1 | C1CCOCC1 | 208.283 | 49.4706 | -0.9728 | 4 | 2 | 29 | 95.41 |
NN1C=CC2=CSC=C2C(=N)N=C1 | N=C1N=CN(N)C=Cc2cscc21 | false | CC1CCC(C)C2CCCC2CC1 | N=C1N=CNC=Cc2cscc21 | 192.247 | 54.7001 | 1.26177 | 4 | 2 | 21 | 65.47 |
OC=CC1=C(Cl)C=CN2CCN=C12 | OC=CC1=C(Cl)C=CN2CCN=C12 | true | CCCC1C(C)CCC2CCCC21 | C1=CC2=NCCN2C=C1 | 196.637 | 52.7958 | 1.7924 | 3 | 1 | 22 | 35.83 |
CNS(=O)(=O)C(=O)C1=CN=CN1O | CNS(=O)(=O)C(=O)c1cncn1O | false | CCC(C)(C)C(C)C1CCCC1C | c1c[nH]cn1 | 205.195 | 41.7215 | -1.1902 | 6 | 2 | 20 | 101.29 |
OC1C2C3=CC1(C=C3)C1=C2SN=C1 | OC1C2C3=CC1(C=C3)c1cnsc12 | false | CC1C2C3CCC1(C3)C1CCCC21 | C1=CC23C=C1C(C2)c1sncc13 | 189.239 | 49.7628 | 1.3488 | 3 | 1 | 20 | 33.12 |
NC(=N)C1CC(=C(N)O1)S(O)(=O)=O | N=C(N)C1CC(S(=O)(=O)O)=C(N)O1 | false | CC(C)C1CC(C)C(C(C)(C)C)C1 | C1=COCC1 | 207.211 | 44.1661 | -1.27313 | 5 | 4 | 22 | 139.49 |
CON=C1SNC(=C1)N(C=C)C=N | C=CN(C=N)c1cc(=NOC)s[nH]1 | false | CCCC1CCC(C(CC)CC)C1 | N=c1cc[nH]s1 | 198.251 | 52.7014 | 1.09527 | 4 | 2 | 23 | 64.47 |
CC(COC=NO)OC1=CC=NS1 | CC(COC=NO)Oc1ccns1 | false | CCCCCC(C)CC1CCCC1 | c1cnsc1 | 202.235 | 48.4345 | 1.3445 | 6 | 1 | 23 | 63.94 |
CCCC(OS(=O)(=O)C=CN)=NN | CCCC(=NN)OS(=O)(=O)C=CN | false | CCCC(CC)CC(C)(C)CCC | 207.255 | 49.8626 | -0.165 | 6 | 2 | 26 | 107.77 | |
NN=CCC1=CC(OC=NN)=CS1 | NN=CCc1cc(OC=NN)cs1 | false | CCCCC1CCC(CCCC)C1 | c1ccsc1 | 198.251 | 54.0098 | 0.5159 | 6 | 2 | 23 | 85.99 |
COC1CN(CC1C#C)C(=S)NN | C#CC1CN(C(=S)NN)CC1OC | false | CCC(C)C1CC(CC)C(CC)C1 | C1CCNC1 | 199.279 | 54.6141 | -0.6854 | 3 | 2 | 26 | 50.52 |
CCCC1NNC(=S)NC2C(C)C12 | CCCC1NNC(=S)NC2C(C)C12 | true | CCCC1CCC(C)CC2C(C)C12 | S=C1NNCC2CC2N1 | 199.323 | 57.1431 | 0.7719 | 2 | 3 | 30 | 36.09 |
COC=C(C)C(CO)=NNC(N)=S | COC=C(C)C(CO)=NNC(N)=S | true | CCCC(C)C(CC)CCC(C)C | 203.267 | 55.2079 | -0.2819 | 4 | 3 | 26 | 79.87 | |
CCC(=CCO)C1=CC(CO)=CS1 | CCC(=CCO)c1cc(CO)cs1 | false | CCCC(CC)C1CCC(CC)C1 | c1ccsc1 | 198.287 | 55.5956 | 2.0261 | 3 | 2 | 27 | 40.46 |
OS(=O)(=O)C1=C(C=C)N(C=O)N=C1 | C=Cc1c(S(=O)(=O)O)cnn1C=O | false | CCC1CCC(C(C)(C)C)C1CC | c1cn[nH]c1 | 202.191 | 44.2811 | -0.1889 | 5 | 1 | 19 | 89.26 |
NCC1=C(O)SC2=C1CC(=N)NN2 | N=C1Cc2c(sc(O)c2CN)NN1 | false | CCC1C(C)CC2CCC(C)CC21 | N=C1Cc2ccsc2NN1 | 198.251 | 52.0643 | 0.36227 | 5 | 5 | 23 | 94.16 |
CC1=C(NC=NO)C2=C(N1)N=CS2 | Cc1[nH]c2ncsc2c1NC=NO | false | CCCCC1C(C)CC2CCCC21 | c1cc2scnc2[nH]1 | 196.235 | 52.6089 | 1.76222 | 4 | 3 | 21 | 73.3 |
NC(=S)N1C2CC1C1CCC3C2C13 | NC(=S)N1C2CC1C1C3CCC2C31 | false | CC(C)C1C2CC1C1C3CCC2C31 | C1C2NC1C1C3CCC2C31 | 194.303 | 54.0114 | 0.9587 | 1 | 1 | 27 | 29.26 |
CC1=NN(C=C)S(=O)(=O)C2C(O)C12 | C=CN1N=C(C)C2C(O)C2S1(=O)=O | false | CCC1CC(C)C2C(C)C2C1(C)C | O=S1(=O)NN=CC2CC21 | 202.235 | 47.3496 | -0.4895 | 4 | 1 | 23 | 69.97 |
CC=COC1=C(C)CCS(=O)(=O)C1 | CC=COC1=C(C)CCS(=O)(=O)C1 | true | CCCCC1CC(C)(C)CCC1C | O=S1(=O)CC=CCC1 | 202.275 | 51.8698 | 1.6291 | 3 | 0 | 27 | 43.37 |
C=C1C2CCC(C2)NC2=C1SC=C2 | C=C1c2sccc2NC2CCC1C2 | false | CC1C2CCC(C2)CC2CCCC21 | C=C1c2sccc2NC2CCC1C2 | 191.299 | 58.1047 | 3.3555 | 2 | 1 | 26 | 12.03 |
CC12NC1CC1C3C21NCS3(=O)=O | CC12NC1CC1C3C12NCS3(=O)=O | false | CC1(C)CCC23C(CC4CC42C)C13 | O=S1(=O)CNC23C(CC4NC42)C31 | 200.263 | 46.8772 | -1.1667 | 4 | 2 | 25 | 68.11 |
CNC=C1C2(CC2CS1(=O)=O)OC | CNC=C1C2(OC)CC2CS1(=O)=O | false | CCCC1C(C)(C)CC2CC21CC | C=C1C2CC2CS1(=O)=O | 203.263 | 48.7765 | -0.1193 | 4 | 1 | 26 | 55.4 |
CCC1=C(Cl)C(C=C(C)C=N1)=NN | CCc1ncc(C)cc(=NN)c1Cl | false | CCC1CCC(C)CC(CC)C1C | N=c1cccncc1 | 197.669 | 53.1124 | 1.38022 | 3 | 1 | 25 | 51.27 |
CCC(C)NCS(=O)(=O)NOC=O | CCC(C)NCS(=O)(=O)NOC=O | true | CCCCC(C)(C)CCC(C)CC | 210.255 | 46.9602 | -0.6606 | 5 | 2 | 27 | 84.5 | |
O=S1(=O)C=CCC2C=CC(C#C)=C12 | C#CC1=C2C(C=C1)CC=CS2(=O)=O | false | CCC1CCC2CCCC(C)(C)C12 | O=S1(=O)C=CCC2C=CC=C21 | 192.239 | 51.1658 | 1.3919 | 2 | 0 | 21 | 34.14 |
CC#CC1CC1N1SC=C(Cl)C1=O | CC#CC1CC1n1scc(Cl)c1=O | false | CCCC1CC1C1CCC(C)C1C | O=c1ccsn1C1CC1 | 213.689 | 54.183 | 2.1475 | 3 | 0 | 21 | 22 |
CC12NC1C=CCC2NS(N)(=O)=O | CC12NC1C=CCC2NS(N)(=O)=O | true | CC(C)(C)CC1CCCC2CC12C | C1=CC2NC2CC1 | 203.267 | 49.1166 | -1.1615 | 3 | 3 | 26 | 94.13 |
CNCC1N(C1(C)C)S(=O)(=O)NC | CNCC1N(S(=O)(=O)NC)C1(C)C | false | CCCC1C(C(C)(C)CC)C1(C)C | C1CN1 | 207.299 | 51.6122 | -0.8672 | 3 | 2 | 30 | 61.21 |
CC12OC(C3=C1C(N)=CO3)S2(=O)=O | CC12OC(c3occ(N)c31)S2(=O)=O | false | CC1CCC2C3CC(C)(C12)C3(C)C | O=S1(=O)C2OC1c1occc12 | 201.203 | 43.2182 | 0.4917 | 5 | 1 | 20 | 82.53 |
CCC1(CC1)C(C)CCS(C)(=O)=O | CCC1(C(C)CCS(C)(=O)=O)CC1 | false | CCC1(C(C)CCC(C)(C)C)CC1 | C1CC1 | 204.335 | 55.4498 | 2.2474 | 2 | 0 | 33 | 34.14 |
C=C1C(NCCC1=O)C1=CN=NS1 | C=C1C(=O)CCNC1c1cnns1 | false | CC1CCCC(C2CCCC2)C1C | C=C1C(=O)CCNC1c1cnns1 | 195.247 | 49.4167 | 0.6978 | 5 | 1 | 22 | 54.88 |
CC(CS(C)(=O)=O)(NCC#C)C#C | C#CCNC(C)(C#C)CS(C)(=O)=O | false | CCCCC(C)(CC)CC(C)(C)C | 199.275 | 53.7845 | -0.3543 | 3 | 1 | 26 | 46.17 | |
O=S1(=O)C=NNCC11OC2CC2O1 | O=S1(=O)C=NNCC12OC1CC1O2 | false | CC1(C)CCCCC12CC1CC1C2 | O=S1(=O)C=NNCC12OC1CC1O2 | 204.207 | 42.5085 | -1.2108 | 6 | 1 | 21 | 76.99 |
CCC(NC(N)=N)C(=O)S(C)(=O)=O | CCC(NC(=N)N)C(=O)S(C)(=O)=O | false | CCC(CC(C)C)C(C)C(C)(C)C | 207.255 | 48.9796 | -1.18073 | 4 | 3 | 26 | 113.11 | |
ON1C=NC=CC(=O)C(=C)NC1=S | C=C1NC(=S)N(O)C=NC=CC1=O | false | CC1CCCCC(C)C(C)CC1C | C=C1NC(=S)NC=NC=CC1=O | 197.219 | 51.1382 | 0.1905 | 4 | 2 | 20 | 64.93 |
NCC1=C2C(C=CC2=NS1)C(N)=O | NCc1snc2c1C(C(N)=O)C=C2 | false | CCC1CCC2CCC(C(C)C)C12 | C1=Cc2nscc2C1 | 195.247 | 50.9748 | 0.1975 | 4 | 2 | 22 | 82 |
CC1OCS(=O)(=O)NNC1=CC=O | CC1OCS(=O)(=O)NNC1=CC=O | true | CCCC1CCC(C)(C)CCC1C | C=C1COCS(=O)(=O)NN1 | 206.223 | 44.7522 | -1.1306 | 5 | 2 | 23 | 84.5 |
CC1=CCCC2=C(O)SC(=C2)C=C1 | CC1=CCCc2cc(sc2O)C=C1 | false | CC1CCCC2CC(CC1)CC2C | C1=CCCc2csc(c2)C=C1 | 192.283 | 57.0958 | 3.3594 | 2 | 1 | 25 | 20.23 |
CC1=CCC(C=C)C2CN2C(=S)N1 | C=CC1CC=C(C)NC(=S)N2CC12 | false | CCC1CCC(C)CC(C)C2CC12 | S=C1NC=CCCC2CN12 | 194.303 | 58.2887 | 1.6548 | 1 | 1 | 27 | 15.04 |
CCC1=NC2=C(O1)SC(CC)=C2O | CCc1nc2c(O)c(CC)sc2o1 | false | CCC1CC2CC(CC)C(C)C2C1 | c1nc2ccsc2o1 | 197.259 | 52.3068 | 2.7197 | 4 | 1 | 24 | 46.26 |
O=CC1C2CC3C2C2C(N12)S3(=O)=O | O=CC1C2CC3C2C2C(N12)S3(=O)=O | true | CCC1C2CC3C2C2C1C2C3(C)C | O=S1(=O)C2CC3CN4C(C32)C41 | 199.231 | 43.5718 | -0.9891 | 4 | 0 | 22 | 54.22 |
CC12CC(N3CC13)C1=C(N2)N=CS1 | CC12CC(c3scnc3N1)N1CC12 | false | CC12CC3CCCC3C(C1)C1CC12 | c1nc2c(s1)C1CC(N2)C2CN12 | 193.275 | 51.9937 | 1.4563 | 4 | 1 | 24 | 27.93 |
CNNC(NC1=CSC=C1C)=NC | CN=C(NNC)Nc1cscc1C | false | CCCC(CC)CC1CCCC1C | c1ccsc1 | 198.295 | 58.2331 | 1.17822 | 3 | 3 | 27 | 48.45 |
NS(=O)(=O)C1=CNC(C#C)C2CC12 | C#CC1NC=C(S(N)(=O)=O)C2CC12 | false | CCC1CCC(C(C)(C)C)C2CC12 | C1=CC2CC2CN1 | 198.247 | 48.5439 | -0.6426 | 3 | 2 | 23 | 72.19 |
NN=CN1C=CCC2=C1OC=C2Cl | NN=CN1C=CCc2c(Cl)coc21 | false | CCCC1CCCC2C(C)CCC12 | C1=CNc2occc2C1 | 197.625 | 51.7204 | 1.7112 | 3 | 1 | 21 | 54.76 |
CC1(O)CC(=O)C2C1CNS2(=O)=O | CC1(O)CC(=O)C2C1CNS2(=O)=O | true | CC1CC(C)(C)C2CCC(C)(C)C12 | O=C1CCC2CNS(=O)(=O)C12 | 205.235 | 44.4483 | -1.372 | 4 | 2 | 24 | 83.47 |
CC1=C(C)S(=O)(=O)C(O1)(C#C)C#C | C#CC1(C#C)OC(C)=C(C)S1(=O)=O | false | CCC1(CC)CC(C)C(C)C1(C)C | O=S1(=O)C=COC1 | 196.227 | 48.7758 | 0.6455 | 3 | 0 | 21 | 43.37 |
CC(C)(CO)NC1=NSC(N)=C1N | CC(C)(CO)Nc1nsc(N)c1N | false | CCC(C)(C)CC1CCC(C)C1C | c1cnsc1 | 202.283 | 55.7263 | 0.4903 | 6 | 4 | 27 | 97.19 |
OC1C2C1C1=NS(=O)(=O)N=C1N2O | O=S1(=O)N=C2C(=N1)N(O)C1C(O)C21 | false | CC1C2CC(C)(C)CC2C2C(C)C12 | O=S1(=O)N=C2NC3CC3C2=N1 | 203.179 | 40.7001 | -1.8516 | 5 | 2 | 18 | 102.56 |
ClC1=C(CN=CNNC=N)OC=C1 | N=CNNC=NCc1occc1Cl | false | CCCCCCCC1CCCC1C | c1ccoc1 | 200.629 | 50.9691 | 1.16257 | 3 | 3 | 22 | 73.41 |
CCN1NC(=S)NOCC(C)C1=O | CCN1NC(=S)NOCC(C)C1=O | true | CCC1CC(C)CCCC(C)C1C | O=C1CCONC(=S)NN1 | 203.267 | 51.3724 | -0.2047 | 3 | 2 | 26 | 53.6 |
C1CC2CC1C1CC3=C(C=NS3)C21 | c1nsc2c1C1C3CCC(C3)C1C2 | false | C1CC2CC3C4CCC(C4)C3C2C1 | c1nsc2c1C1C3CCC(C3)C1C2 | 191.299 | 52.88 | 2.8289 | 2 | 0 | 26 | 12.89 |
NC1C2CN2C2C11CC1NS2(=O)=O | NC1C2CN2C2C13CC3NS2(=O)=O | false | CC1C2CC2C2C(C)(C)CC3CC312 | O=S1(=O)NC2CC23CC2CN2C31 | 201.251 | 45.1509 | -1.9707 | 4 | 2 | 24 | 75.2 |
O=S1(=O)C2CC1C1NC1CC1NC21 | O=S1(=O)C2CC1C1NC1CC1NC12 | false | CC1(C)C2CC1C1CC1CC1CC12 | O=S1(=O)C2CC1C1NC1CC1NC12 | 200.263 | 47.1532 | -1.3734 | 4 | 2 | 25 | 78.02 |
NN=C1CCON2C=CSC2=NC1 | NN=C1CCON2C=CSC2=NC1 | true | CCC1CCCC2CCCC2CC1 | N=C1CCON2C=CSC2=NC1 | 198.251 | 53.0634 | 0.5124 | 6 | 1 | 23 | 63.21 |
CC(C)C#CC1=C2N=CSN2N=C1 | CC(C)C#Cc1cnn2scnc12 | false | CC(C)CCC1CCC2CCCC21 | c1cc2ncsn2n1 | 191.259 | 52.58 | 1.7983 | 4 | 0 | 22 | 30.19 |
C1N=CN2C3CC4=CSN=C4CC123 | C1=NCC23Cc4nscc4CC2N13 | false | C1CC2CC3C4CCCC43CC2C1 | C1=NCC23Cc4nscc4CC2N13 | 191.259 | 51.239 | 0.7066 | 4 | 0 | 22 | 28.26 |
O=C1N=C2CC=NN=CCCN1S2 | O=c1nc2sn1CCC=NN=CC2 | false | CC1CC2CCCCCCCC1C2 | O=c1nc2sn1CCC=NN=CC2 | 196.235 | 51.679 | 0.3076 | 6 | 0 | 21 | 59.61 |
N=CNOC1=NSC2=C1CC=CO2 | N=CNOc1nsc2c1CC=CO2 | false | CCCCC1CCC2CCCCC12 | C1=COc2sncc2C1 | 197.219 | 48.1334 | 1.08217 | 5 | 2 | 20 | 67.23 |
CCN(N(C)C=O)C1=C(N)SC=N1 | CCN(c1ncsc1N)N(C)C=O | false | CCC(C)C(CC)C1CCCC1C | c1cscn1 | 200.267 | 53.3734 | 0.5548 | 5 | 1 | 25 | 62.46 |
CCN(C=COC(C)C)C(=S)NO | CCN(C=COC(C)C)C(=S)NO | true | CCC(C)C(CC)CCCC(C)C | 204.295 | 55.2612 | 1.4682 | 3 | 2 | 29 | 44.73 | |
N=CNCC1=C(SC=C1)C1CNC1 | N=CNCc1ccsc1C1CNC1 | false | CCCCC1CCCC1C1CCC1 | c1csc(C2CNC2)c1 | 195.291 | 55.5531 | 1.13157 | 3 | 3 | 26 | 47.91 |
O=S1(=O)CC=CCN=CNCC=C1 | O=S1(=O)C=CCNC=NCC=CC1 | false | CC1(C)CCCCCCCCCC1 | O=S1(=O)C=CCNC=NCC=CC1 | 200.263 | 53.4285 | 0.1026 | 4 | 1 | 25 | 58.53 |
COCC1=CSN2C3CCC3N=C12 | COCC1=CSN2C1=NC1CCC12 | false | CCCC1CCC2C3CCC3CC12 | C1=CC2=NC3CCC3N2S1 | 196.275 | 53.634 | 1.4236 | 4 | 0 | 25 | 24.83 |
NC1CC1OC=CC1=COC=C1Cl | NC1CC1OC=Cc1cocc1Cl | false | CC1CCCC1CCCC1CC1C | C(=Cc1ccoc1)OC1CC1 | 199.637 | 50.2174 | 2.0199 | 3 | 1 | 23 | 48.39 |
CCOC=C(CNC)C1=NSC=N1 | CCOC=C(CNC)c1ncsn1 | false | CCCCC(CCC)C1CCCC1 | c1ncsn1 | 199.279 | 53.4387 | 1.1349 | 5 | 1 | 26 | 47.04 |
CC1OC=CC1C1(C)COS1(=O)=O | CC1OC=CC1C1(C)COS1(=O)=O | true | CC1CCCC1C1(C)CCC1(C)C | O=S1(=O)OCC1C1C=COC1 | 204.247 | 46.4538 | 0.6537 | 4 | 0 | 25 | 52.6 |
CC(C)NCS(=O)(=O)NC(=O)CN | CC(C)NCS(=O)(=O)NC(=O)CN | true | CCC(C)CC(C)(C)CCC(C)C | 209.271 | 49.2556 | -1.6534 | 5 | 3 | 28 | 101.29 | |
CN1C2C3NCS(=O)(=O)C23CC1=N | CN1C(=N)CC23C(NCS2(=O)=O)C13 | false | CC1CC23C(CCC2(C)C)C3C1C | N=C1CC23C(NCS2(=O)=O)C3N1 | 201.251 | 47.3362 | -1.23573 | 4 | 2 | 24 | 73.26 |
CC1=C(C)C2=C(C1N)C(N)=C(N)S2 | CC1=C(C)C(N)c2c1sc(N)c2N | false | CC1CC2C(C)C(C)C(C)C2C1C | C1=Cc2sccc2C1 | 195.291 | 58.3402 | 1.7193 | 4 | 3 | 26 | 78.06 |
OC1=C(CCC(=N)NN=C)SN=C1 | C=NNC(=N)CCc1sncc1O | false | CCCC(C)CCC1CCCC1C | c1cnsc1 | 198.251 | 52.5112 | 0.96377 | 5 | 3 | 23 | 81.36 |
COS(=O)(=O)C1CCC2CNN=C12 | COS(=O)(=O)C1CCC2CNN=C21 | false | CCC(C)(C)C1CCC2CCCC21 | C1CC2=NNCC2C1 | 204.251 | 47.8785 | -0.2996 | 5 | 1 | 25 | 67.76 |
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