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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
ON=C(NC=C)OS(=O)(=O)NC=C | C=CNC(=NO)OS(=O)(=O)NC=C | false | CCCC(CC)CC(C)(C)CCC | 207.211 | 45.8917 | -0.5408 | 5 | 3 | 22 | 100.02 | |
CN=CNNCCC1=C(C)SC=C1 | CN=CNNCCc1ccsc1C | false | CCCCCCCC1CCCC1C | c1ccsc1 | 197.307 | 58.3144 | 1.35132 | 3 | 2 | 28 | 36.42 |
OCC1=NC(C#C)=C2SC=NC2=N1 | C#Cc1nc(CO)nc2ncsc12 | false | CCC1CC(CC)C2CCCC2C1 | c1ncc2scnc2n1 | 191.215 | 49.0678 | 0.5599 | 5 | 1 | 18 | 58.9 |
COC(=C)N1C=NS(=O)(=O)C1=CO | C=C(OC)N1C=NS(=O)(=O)C1=CO | false | CCC(C)C1CCC(C)(C)C1CC | C=C1NC=NS1(=O)=O | 204.207 | 46.1116 | 0.1346 | 5 | 1 | 21 | 79.2 |
COC(C)C(=CNC=O)S(N)(=O)=O | COC(C)C(=CNC=O)S(N)(=O)=O | true | CCCCC(C(C)CC)C(C)(C)C | 208.239 | 46.8609 | -1.1028 | 4 | 2 | 25 | 98.49 | |
OC(C=O)S(=O)(=O)C1OC1C1CC1 | O=CC(O)S(=O)(=O)C1OC1C1CC1 | false | CCC(C)C(C)(C)C1CC1C1CC1 | C1CC1C1CO1 | 206.219 | 42.3756 | -0.9466 | 5 | 1 | 23 | 83.97 |
COC1C(CN)CC1C1=NN=CS1 | COC1C(CN)CC1c1nncs1 | false | CCC1CC(C2CCCC2)C1CC | c1nnc(C2CCC2)s1 | 199.279 | 50.6084 | 0.6153 | 5 | 1 | 26 | 61.03 |
OCC=CC(=C)C1=CSC(O)=C1Cl | C=C(C=CCO)c1csc(O)c1Cl | false | CCCCC(C)C1CCC(C)C1C | c1ccsc1 | 216.689 | 56.2536 | 2.6688 | 3 | 2 | 22 | 40.46 |
NN=CC1C(O)C11NC(=S)NC=C1 | NN=CC1C(O)C12C=CNC(=S)N2 | false | CCCC1C(C)C12CCCC(C)C2 | S=C1NC=CC2(CC2)N1 | 198.251 | 52.9166 | -1.3482 | 4 | 4 | 23 | 82.67 |
OS(=O)(=O)CC12CC1NN=CNO2 | O=S(=O)(O)CC12CC1NN=CNO2 | false | CC(C)(C)CC12CCCCCC1C2 | C1=NNC2CC2ON1 | 207.211 | 43.4 | -1.547 | 6 | 3 | 22 | 100.02 |
OS(=O)(=O)C(CC=C)C#CCC#N | C=CCC(C#CCC#N)S(=O)(=O)O | false | CCCCCC(CCC)C(C)(C)C | 199.231 | 48.1566 | 0.73598 | 3 | 1 | 22 | 78.16 | |
CCN(O)S(=O)(=O)OC(=N)NC=C | C=CNC(=N)OS(=O)(=O)N(O)CC | false | CCCC(C)CC(C)(C)C(C)CC | 209.227 | 45.2307 | -0.37323 | 5 | 3 | 24 | 102.72 | |
CCC1=C(N=C(CNC=N)S1)C#C | C#Cc1nc(CNC=N)sc1CC | false | CCCCC1CC(CC)C(CC)C1 | c1cscn1 | 193.275 | 55.0504 | 1.38347 | 3 | 2 | 24 | 48.77 |
ON1CC2=C(C=CS2)C=C(O)C1=O | O=C1C(O)=Cc2ccsc2CN1O | false | CC1CC2CCCC2CC(C)C1C | O=C1C=Cc2ccsc2CN1 | 197.215 | 47.2613 | 1.3784 | 4 | 2 | 20 | 60.77 |
NC1=CS(=O)(=O)N(O)CCCCO1 | NC1=CS(=O)(=O)N(O)CCCCO1 | true | CC1CCCCCC(C)C(C)(C)C1 | O=S1(=O)C=COCCCCN1 | 208.239 | 44.8687 | -0.4246 | 5 | 2 | 25 | 92.86 |
CN(C)C(=S)NOCC1(C)COC1 | CN(C)C(=S)NOCC1(C)COC1 | true | CC(C)C(C)CCCC1(C)CCC1 | C1COC1 | 204.295 | 54.2987 | 0.3906 | 3 | 1 | 29 | 33.73 |
CC1=CC2NC3C2C1C=CS3(=O)=O | CC1=CC2NC3C2C1C=CS3(=O)=O | true | CC1CC2CC3C2C1CCC3(C)C | O=S1(=O)C=CC2C=CC3NC1C23 | 197.259 | 49.5085 | 0.4187 | 3 | 1 | 24 | 46.17 |
C=CC1=CC2N=C3SN=NN3C2C1 | C=CC1=CC2N=C3SN=NN3C2C1 | true | CCC1CC2CC3CCCC3C2C1 | C1=CC2N=C3SN=NN3C2C1 | 192.247 | 52.194 | 1.9403 | 5 | 0 | 21 | 40.32 |
CC(=C)C(O)(CC=O)S(=O)(=O)C#C | C#CS(=O)(=O)C(O)(CC=O)C(=C)C | false | CCCC(C)(C(C)C)C(C)(C)CC | 202.231 | 48.1976 | -0.1544 | 4 | 1 | 23 | 71.44 | |
CC1C2NN(C=NCC12C)C(N)=S | CC1C2NN(C(N)=S)C=NCC12C | false | CC(C)C1CCCC2(C)C(C)C2C1 | C1=NCC2CC2NN1 | 198.295 | 56.1781 | 0.1031 | 3 | 2 | 27 | 53.65 |
NC1=NC(O)=C(CC2=NSC=C2)N1 | Nc1nc(O)c(Cc2ccsn2)[nH]1 | false | CC1CC(C)C(CC2CCCC2)C1 | c1ncc(Cc2ccsn2)[nH]1 | 196.235 | 49.5849 | 0.7448 | 5 | 3 | 21 | 87.82 |
CCC(OC1=CN=C(N)S1)C=NN | CCC(C=NN)Oc1cnc(N)s1 | false | CCCC(CC)CC1CCC(C)C1 | c1cscn1 | 200.267 | 53.9128 | 0.8272 | 6 | 2 | 25 | 86.52 |
CNC(CO)C(C)N1SC(=N)N=C1 | CNC(CO)C(C)n1cnc(=N)s1 | false | CCC(CC)C(C)C1CCC(C)C1 | N=c1nc[nH]s1 | 202.283 | 50.6032 | -0.43463 | 6 | 3 | 27 | 73.93 |
CC12C(NC=C1C=O)C2S(N)(=O)=O | CC12C(C=O)=CNC1C2S(N)(=O)=O | false | CCC1CCC2C(C(C)(C)C)C12C | C1=CC2CC2N1 | 202.235 | 46.0729 | -1.282 | 4 | 2 | 23 | 89.26 |
NC1=CS(=O)(=O)OC1=CCC1CC1 | NC1=CS(=O)(=O)OC1=CCC1CC1 | true | CC1CC(C)(C)CC1CCC1CC1 | O=S1(=O)C=CC(=CCC2CC2)O1 | 201.247 | 47.6992 | 0.8305 | 4 | 1 | 24 | 69.39 |
NC1CC2=CSN=C2C(=N)N2CC12 | N=C1c2nscc2CC(N)C2CN12 | false | CC1CC2CCCC2C(C)C2CC12 | N=C1c2nscc2CCC2CN12 | 194.263 | 51.1161 | 0.03607 | 4 | 2 | 23 | 65.77 |
CCNC1(CNS(N)(=O)=O)CC1O | CCNC1(CNS(N)(=O)=O)CC1O | true | CCCC1(CCC(C)(C)C)CC1C | C1CC1 | 209.271 | 48.1414 | -2.1076 | 4 | 4 | 28 | 104.45 |
NCC(=C)C(N1CC1)C1=CC=NS1 | C=C(CN)C(c1ccns1)N1CC1 | false | CCC(C)C(C1CCCC1)C1CC1 | c1cc(CN2CC2)sn1 | 195.291 | 54.6224 | 1.0147 | 4 | 1 | 26 | 41.92 |
COC1=CS(=O)(=O)N2C(C)C(N)C12 | COC1=CS(=O)(=O)N2C(C)C(N)C12 | true | CCC1CC(C)(C)C2C(C)C(C)C12 | O=S1(=O)C=CC2CCN21 | 204.251 | 47.0762 | -0.7824 | 4 | 1 | 25 | 72.63 |
CCCCN1CCC(=CN)S1(=O)=O | CCCCN1CCC(=CN)S1(=O)=O | true | CCCCC1CCC(CC)C1(C)C | C=C1CCNS1(=O)=O | 204.295 | 52.2882 | 0.6221 | 3 | 1 | 29 | 63.4 |
S=C1NN=C2C3OCC2(N1)C1NC31 | S=C1NN=C2C3OCC2(N1)C1NC31 | true | CC1CCC2C3CCC2(C1)C1CC31 | S=C1NN=C2C3OCC2(N1)C1NC31 | 196.235 | 49.4871 | -1.6883 | 4 | 3 | 21 | 67.59 |
CC12OC1C(=C)S(=O)(=O)C(O)C=C2 | C=C1C2OC2(C)C=CC(O)S1(=O)=O | false | CC1CCC2(C)CC2C(C)C1(C)C | C=C1C2OC2C=CCS1(=O)=O | 202.231 | 46.4846 | -0.0394 | 4 | 1 | 23 | 66.9 |
NN=C1SC=NN1C1=CC(=C)OC1 | C=C1C=C(n2ncsc2=NN)CO1 | false | CCC1CCCC1C1CCC(C)C1 | C=C1C=C(n2ncsc2=N)CO1 | 196.235 | 49.2194 | 0.1038 | 6 | 1 | 21 | 65.43 |
CC=C(OC1(C)CCC1)S(C)(=O)=O | CC=C(OC1(C)CCC1)S(C)(=O)=O | true | CCC(CC1(C)CCC1)C(C)(C)C | C1CCC1 | 204.291 | 51.9418 | 1.8515 | 3 | 0 | 29 | 43.37 |
CNCC1=CN=C(NC=O)C=C1Cl | CNCc1cnc(NC=O)cc1Cl | false | CCCC1CCC(CCC)C(C)C1 | c1ccncc1 | 199.641 | 51.6974 | 1.0227 | 3 | 2 | 23 | 54.02 |
CNS(=O)(=O)C12CC1N(C=N)C=C2 | CNS(=O)(=O)C12C=CN(C=N)C1C2 | false | CCC1CCC2(C(C)(C)CC)CC12 | C1=CC2CC2N1 | 201.251 | 48.8782 | -0.51693 | 3 | 2 | 24 | 73.26 |
CCOC1=CC(C)N=C2SN=NN12 | CCOC1=CC(C)N=C2SN=NN12 | true | CCCC1CC(C)CC2CCCC12 | C1=CN2N=NSC2=NC1 | 198.251 | 50.892 | 1.9534 | 6 | 0 | 23 | 49.55 |
CCN1CCC2=C1C(Cl)=C(O)N2C | CCN1CCc2c1c(Cl)c(O)n2C | false | CCC1CCC2C(C)C(C)C(C)C12 | c1cc2c([nH]1)CCN2 | 200.669 | 53.6788 | 1.7665 | 3 | 1 | 26 | 28.4 |
CC1NC=C2N3SC(=O)N=C3N=C12 | CC1NC=c2c1nc1nc(=O)sn21 | false | CC1CC2CC3C(C)CCC3C2C1 | O=c1nc2nc3c(n2s1)=CNC3 | 194.219 | 48.3677 | -0.7279 | 6 | 1 | 19 | 59.29 |
CNCC1CN1S(=O)(=O)OC(C)C | CNCC1CN1S(=O)(=O)OC(C)C | true | CCCC1CC1C(C)(C)CC(C)C | C1CN1 | 208.283 | 49.5615 | -0.4402 | 4 | 1 | 29 | 58.41 |
CC(=CCO)C1=CC2=C(O1)N=NS2 | CC(=CCO)c1cc2snnc2o1 | false | CCCC(C)C1CC2CCCC2C1 | c1cc2snnc2o1 | 196.231 | 50.4178 | 1.6799 | 5 | 1 | 21 | 59.15 |
OC1=C(C=CC2CCC=C2)C=NS1 | Oc1sncc1C=CC1C=CCC1 | false | CC1CCCC1CCC1CCCC1 | C1=CC(C=Cc2cnsc2)CC1 | 193.271 | 54.6768 | 2.8281 | 3 | 1 | 24 | 33.12 |
CC(=O)C(C)(C=C)N1C=NSC1=O | C=CC(C)(C(C)=O)n1cnsc1=O | false | CCC(C)(C(C)C)C1CCCC1C | O=c1[nH]cns1 | 198.247 | 50.9 | 0.795 | 5 | 0 | 23 | 51.96 |
COC(C(N)CO)C1=NSC(C)=N1 | COC(c1nsc(C)n1)C(N)CO | false | CCC(C)C(CC)C1CCC(C)C1 | c1ncsn1 | 203.267 | 49.4572 | -0.14638 | 6 | 2 | 26 | 81.26 |
CC1CC(NS(=O)(=O)C#C)C(=N)N1 | C#CS(=O)(=O)NC1CC(C)NC1=N | false | CCC(C)(C)CC1CC(C)CC1C | N=C1CCCN1 | 201.251 | 49.6179 | -0.77583 | 3 | 3 | 24 | 82.05 |
CC=NN1C(=N)SC(O)=C1C(C)O | CC=Nn1c(C(C)O)c(O)sc1=N | false | CCCC1C(C)CC(C)C1C(C)C | N=c1[nH]ccs1 | 201.251 | 50.0263 | 0.64177 | 6 | 3 | 24 | 81.6 |
CC1=CCOS(=O)(=O)C(CC1)C=C | C=CC1CCC(C)=CCOS1(=O)=O | false | CCC1CCC(C)CCCC1(C)C | O=S1(=O)CCCC=CCO1 | 202.275 | 51.8478 | 1.6275 | 3 | 0 | 27 | 43.37 |
CC1=C2OCCNC(=S)N2C2CC12 | CC1=C2OCCNC(=S)N2C2CC12 | true | CC1CCCCC2C(C)C3CC3C12 | S=C1NCCOC2=CC3CC3N12 | 196.275 | 52.9867 | 0.8267 | 2 | 1 | 25 | 24.5 |
COC1C(=O)S(=O)(=O)N=C1N1CC1 | COC1C(=O)S(=O)(=O)N=C1N1CC1 | true | CCC1C(C2CC2)CC(C)(C)C1C | O=C1CC(N2CC2)=NS1(=O)=O | 204.207 | 43.7318 | -1.4145 | 5 | 0 | 21 | 75.81 |
COC1C=CC2=C1SN=C2CC#C | C#CCc1nsc2c1C=CC2OC | false | CCCC1CCC2C(CC)CCC12 | C1=Cc2cnsc2C1 | 191.255 | 53.435 | 2.0331 | 3 | 0 | 22 | 22.12 |
CNC(CCC1=CSC(=O)O1)=NO | CNC(CCc1csc(=O)o1)=NO | false | CCC(CC)CCC1CCC(C)C1 | O=c1occs1 | 202.235 | 49.4572 | 0.641 | 5 | 2 | 23 | 74.83 |
CCC(=C)C1=C(OC(S1)=NO)C#C | C#Cc1oc(=NO)sc1C(=C)CC | false | CCC1CC(CC)C(C(C)CC)C1 | N=c1occs1 | 195.243 | 51.1945 | 2.0355 | 4 | 1 | 22 | 45.73 |
O=S1(=O)CNCCNCC2(CN2)C1 | O=S1(=O)CNCCNCC2(CN2)C1 | true | CC1(C)CCCCCCC2(CC2)C1 | O=S1(=O)CNCCNCC2(CN2)C1 | 205.283 | 50.2599 | -2.1065 | 5 | 3 | 28 | 80.14 |
CC1NN=CCC2=C(SC=C2)C1N | CC1NN=CCc2ccsc2C1N | false | CC1CCCCC2CCCC2C1C | C1=NNCCc2sccc2C1 | 195.291 | 56.0411 | 1.2679 | 4 | 2 | 26 | 50.41 |
CC1C(=O)CC2C1=COCS2(=O)=O | CC1C(=O)CC2C1=COCS2(=O)=O | true | CC1CC2C(CCCC2(C)C)C1C | O=C1CC2=COCS(=O)(=O)C2C1 | 202.231 | 45.5308 | 0.2503 | 4 | 0 | 23 | 60.44 |
CNC1(CC2NC1C2N)S(N)(=O)=O | CNC1(S(N)(=O)=O)CC2NC1C2N | false | CCC1(C(C)(C)C)CC2CC1C2C | C1CC2CC1N2 | 206.271 | 48.202 | -2.738 | 5 | 4 | 27 | 110.24 |
NN=C1CC2C(O)C=CN2C(=S)N1 | NN=C1CC2C(O)C=CN2C(=S)N1 | true | CCC1CC(C)C2CCC(C)C2C1 | N=C1CC2CC=CN2C(=S)N1 | 198.251 | 52.7469 | -0.9044 | 4 | 3 | 23 | 73.88 |
COC1CN2C1=CC(Cl)=C2CCN | COC1Cn2c1cc(Cl)c2CCN | false | CCCC1C(C)CC2C(CC)CC12 | c1cc2n(c1)CC2 | 200.669 | 51.9504 | 1.3438 | 3 | 1 | 26 | 40.18 |
NN1C(=N)SC=C1CC1OC1CO | N=c1scc(CC2OC2CO)n1N | false | CCC1CC1CC1CCC(C)C1C | N=c1[nH]c(CC2CO2)cs1 | 201.251 | 47.7649 | -0.95493 | 6 | 3 | 24 | 87.56 |
NN1C2=C(ONC2=CS1(=O)=O)C#C | C#CC1=C2C(=CS(=O)(=O)N2N)NO1 | false | CCC1CCC2CC(C)(C)C(C)C12 | O=S1(=O)C=C2NOC=C2N1 | 199.191 | 43.1089 | -1.2735 | 5 | 2 | 18 | 84.66 |
CC(O)CN1C(=N)CCN(C)C1=S | CC(O)CN1C(=N)CCN(C)C1=S | true | CC(C)CC1C(C)CCC(C)C1C | N=C1CCNC(=S)N1 | 201.295 | 55.9585 | 0.26687 | 3 | 2 | 28 | 50.56 |
CC12CC=CC1C(=O)NN2C(N)=S | CC12CC=CC1C(=O)NN2C(N)=S | true | CC(C)C1CC(C)C2CCCC12C | O=C1NNC2CC=CC12 | 197.263 | 52.4191 | -0.0884 | 2 | 2 | 24 | 58.36 |
CN(CCO)C1CC1CS(O)(=O)=O | CN(CCO)C1CC1CS(=O)(=O)O | false | CCCC(C)C1CC1CC(C)(C)C | C1CC1 | 209.267 | 48.0264 | -0.8132 | 4 | 2 | 28 | 77.84 |
C=CCCCC1=NOC2=C1SC=C2 | C=CCCCc1noc2ccsc12 | false | CCCCCC1CCC2CCCC12 | c1cc2oncc2s1 | 193.271 | 55.021 | 3.398 | 3 | 0 | 24 | 26.03 |
CNCCN(C(N)=S)C(=C)NC=O | C=C(NC=O)N(CCNC)C(N)=S | false | CCCCC(C(C)C)C(C)CCC | 202.283 | 55.7578 | -1.0314 | 3 | 3 | 27 | 70.39 | |
COC1C(C)N(NC(N)=S)C1CN | COC1C(C)N(NC(N)=S)C1CN | true | CCC1C(C)C(CC(C)C)C1CC | C1CNC1 | 204.299 | 54.8615 | -1.219 | 4 | 3 | 29 | 76.54 |
CC1(COCC1N)S(=O)(=O)NN=C | C=NNS(=O)(=O)C1(C)COCC1N | false | CCCC(C)(C)C1(C)CCCC1C | C1CCOC1 | 207.255 | 48.8039 | -1.3624 | 5 | 2 | 26 | 93.78 |
NC(=S)NC1=CC2C(C1)C2C1CC1 | NC(=S)NC1=CC2C(C1)C2C1CC1 | true | CC(C)CC1CC2C(C1)C2C1CC1 | C1=CC2C(C1)C2C1CC1 | 194.303 | 55.8151 | 1.3794 | 1 | 2 | 27 | 38.05 |
CC=C1CON=C1N(C)C(=S)NO | CC=C1CON=C1N(C)C(=S)NO | true | CCC(C)C(C)C1CCCC1CC | C=C1C=NOC1 | 201.251 | 52.4272 | 0.4719 | 4 | 2 | 24 | 57.09 |
CC1C2N1NC1=CC(C)=C(Cl)C=C21 | Cc1cc2c(cc1Cl)C1C(C)N1N2 | false | CC1CC2CC3C(C)C3C2CC1C | c1ccc2c(c1)NN1CC21 | 194.665 | 53.8537 | 2.73412 | 2 | 1 | 24 | 15.04 |
CC1CC(COC2=C(C)N=CS2)N1 | Cc1ncsc1OCC1CC(C)N1 | false | CC1CC(CCC2CCCC2C)C1 | c1ncc(OCC2CCN2)s1 | 198.291 | 53.3487 | 1.58072 | 4 | 1 | 27 | 34.15 |
CC1=C(OC=NN)C(=NS1)C1CN1 | Cc1snc(C2CN2)c1OC=NN | false | CCCCC1C(C)CCC1C1CC1 | c1cc(C2CN2)ns1 | 198.251 | 50.9021 | 0.37662 | 6 | 2 | 23 | 82.44 |
CC1=NC2=C(SC=C2CC#N)N1O | Cc1nc2c(CC#N)csc2n1O | false | CCCC1CCC2C(C)C(C)CC12 | c1nc2ccsc2[nH]1 | 193.231 | 48.8485 | 1.7096 | 5 | 1 | 20 | 61.84 |
CCC1=NCC2(CN1)NCS2(=O)=O | CCC1=NCC2(CN1)NCS2(=O)=O | true | CCC1CCC2(CC1)CCC2(C)C | O=S1(=O)CNC12CN=CNC2 | 203.267 | 50.2492 | -0.9301 | 5 | 2 | 26 | 70.56 |
CC(C)C1(N)COC2=C1SC(=N)N2 | CC(C)C1(N)COc2[nH]c(=N)sc21 | false | CC1CC2CCC(C)(C(C)C)C2C1 | N=c1[nH]c2c(s1)CCO2 | 199.279 | 50.7228 | 0.75807 | 4 | 3 | 26 | 74.89 |
CC1(O)CCC1ON1C=CSC1=N | CC1(O)CCC1On1ccsc1=N | false | CC1CCCC1CC1CCC1(C)C | N=c1sccn1OC1CCC1 | 200.263 | 48.3895 | 0.37107 | 5 | 2 | 25 | 58.24 |
CC(O)C(C)(NN=C)C1=CC=NS1 | C=NNC(C)(c1ccns1)C(C)O | false | CCCC(C)(C(C)C)C1CCCC1 | c1cnsc1 | 199.279 | 53.8315 | 0.9443 | 5 | 2 | 26 | 57.51 |
NC(=S)NNC(CC=C)CC=NO | C=CCC(CC=NO)NNC(N)=S | false | CCCCC(CCC)CCC(C)C | 202.283 | 56.5543 | 0.119 | 4 | 4 | 27 | 82.67 | |
C=C1CCCCCNCCS1(=O)=O | C=C1CCCCCNCCS1(=O)=O | true | CC1CCCCCCCCC1(C)C | C=C1CCCCCNCCS1(=O)=O | 203.307 | 54.2645 | 1.0785 | 3 | 1 | 30 | 46.17 |
CC1OC=C2C=C(C)S(=O)(=O)C2O1 | CC1=CC2=COC(C)OC2S1(=O)=O | false | CC1CCC2CC(C)C(C)(C)C2C1 | O=S1(=O)C=CC2=COCOC21 | 202.231 | 46.1798 | 0.9214 | 4 | 0 | 23 | 52.6 |
CCC1(CC2=C(C1)N=NS2)C=NO | CCC1(C=NO)Cc2nnsc2C1 | false | CCCC1(CC)CC2CCCC2C1 | C1Cc2nnsc2C1 | 197.263 | 50.3195 | 1.4931 | 5 | 1 | 24 | 58.37 |
CC1C2CCCNC3=C(SC=N3)C12 | CC1C2CCCNc3ncsc3C12 | false | CC1C2CCCCC3CCCC3C12 | c1nc2c(s1)C1CC1CCCN2 | 194.303 | 55.2327 | 2.6983 | 3 | 1 | 27 | 24.92 |
CN=C1NC(=O)N=C1C1=CC=NS1 | CN=C1NC(=O)N=C1c1ccns1 | false | CCC1CC(C)CC1C1CCCC1 | N=C1NC(=O)N=C1c1ccns1 | 194.219 | 50.5417 | 0.6837 | 4 | 1 | 19 | 66.71 |
O=S1(=O)OC=C2CC3(CC3)NCC12 | O=S1(=O)OC=C2CC3(CC3)NCC21 | false | CC1(C)CCC2CC3(CCC21)CC3 | O=S1(=O)OC=C2CC3(CC3)NCC21 | 201.247 | 46.4605 | 0.1248 | 4 | 1 | 24 | 55.4 |
CC(O)C(N)C1=C(C)C(=O)N(O)S1 | Cc1c(C(N)C(C)O)sn(O)c1=O | false | CC(C)C(C)C1CC(C)C(C)C1C | O=c1ccs[nH]1 | 204.251 | 49.1097 | -0.16388 | 6 | 3 | 25 | 88.48 |
CON=C1SN2C=CC(=C)CC2=C1 | C=C1C=Cn2sc(=NOC)cc2C1 | false | CCCC1CC2CCC(C)CC2C1 | C=C1C=Cn2sc(=N)cc2C1 | 194.259 | 53.055 | 1.5947 | 4 | 0 | 23 | 26.52 |
C#CC12NC(C=C1)C2C1=CSC=C1 | C#CC12C=CC(N1)C2c1ccsc1 | false | CCC12CCC(C1)C2C1CCCC1 | C1=CC2NC1C2c1ccsc1 | 187.267 | 54.6877 | 1.7453 | 2 | 1 | 22 | 12.03 |
CCCOC1=C(Cl)C=C(CN)N1O | CCCOc1c(Cl)cc(CN)n1O | false | CCCCC1C(C)CC(CC)C1C | c1cc[nH]c1 | 204.657 | 50.3039 | 1.6263 | 4 | 2 | 26 | 60.41 |
CNC(NCC=C)=NCS(N)(=O)=O | C=CCNC(=NCS(N)(=O)=O)NC | false | CCCCC(CC)CCC(C)(C)C | 206.271 | 52.6686 | -1.4166 | 3 | 3 | 27 | 96.58 | |
ClC1=CNN=C1OC1COCC1=O | O=C1COCC1Oc1n[nH]cc1Cl | false | CC1CCCC1CC1CCCC1C | O=C1COCC1Oc1cc[nH]n1 | 202.597 | 43.8397 | 0.4098 | 4 | 1 | 20 | 64.21 |
OC1C=CCN(NCC=C)S1(=O)=O | C=CCNN1CC=CC(O)S1(=O)=O | false | CCCCC1CCCC(C)C1(C)C | O=S1(=O)CC=CCN1 | 204.251 | 48.9723 | -0.803 | 4 | 2 | 25 | 69.64 |
CCN1C2C(N)C(C2O)N(O)C1=S | CCN1C(=S)N(O)C2C(N)C1C2O | false | CCC1C(C)C(C)C2C(C)C1C2C | S=C1NC2CC(C2)N1 | 203.267 | 50.1617 | -1.263 | 4 | 3 | 26 | 72.96 |
CC1OC1C#CC1=CC=C(S1)C=O | CC1OC1C#Cc1ccc(C=O)s1 | false | CCC1CCC(CCC2CC2C)C1 | C(#CC1CO1)c1cccs1 | 192.239 | 50.9195 | 1.6994 | 3 | 0 | 21 | 29.6 |
CC1CC1(N)C1CN(C=N)S1(=O)=O | CC1CC1(N)C1CN(C=N)S1(=O)=O | true | CCC1CC(C2(C)CC2C)C1(C)C | O=S1(=O)NCC1C1CC1 | 203.267 | 48.8969 | -0.65523 | 4 | 2 | 26 | 87.25 |
CCC(=N)N(C)OC1=CSC(=O)S1 | CCC(=N)N(C)Oc1csc(=O)s1 | false | CCC(C)C(C)CC1CCC(C)C1 | O=c1sccs1 | 218.303 | 54.8747 | 1.78267 | 5 | 1 | 23 | 53.39 |
CC1(C)CCC(=O)C(C=C)S1(=O)=O | C=CC1C(=O)CCC(C)(C)S1(=O)=O | false | CCC1C(C)CCC(C)(C)C1(C)C | O=C1CCCS(=O)(=O)C1 | 202.275 | 51.2248 | 1.0973 | 3 | 0 | 27 | 51.21 |
CCN(C(=S)NC)C(=O)C#CC=C | C=CC#CC(=O)N(CC)C(=S)NC | false | CCCCC(C)C(CC)C(C)CC | 196.275 | 57.0177 | 0.5286 | 2 | 1 | 25 | 32.34 | |
CC(=O)C(=C)C1=CN=C(S1)N1CC1 | C=C(C(C)=O)c1cnc(N2CC2)s1 | false | CC(C)C(C)C1CCC(C2CC2)C1 | c1csc(N2CC2)n1 | 194.259 | 54.042 | 1.5653 | 4 | 0 | 23 | 32.97 |
CC1CNS(=O)(=O)NC=CCC=C1 | CC1C=CCC=CNS(=O)(=O)NC1 | false | CC1CCCCCCC(C)(C)CC1 | O=S1(=O)NC=CCC=CCCN1 | 202.279 | 52.1192 | 0.5201 | 2 | 2 | 27 | 58.2 |
CC1N2CCCC12C1CS(=O)(=O)C1 | CC1N2CCCC12C1CS(=O)(=O)C1 | true | CC1C2CCCC12C1CC(C)(C)C1 | O=S1(=O)CC(C23CCCN2C3)C1 | 201.291 | 50.2768 | 0.2677 | 3 | 0 | 28 | 37.15 |
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