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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1=CSC(C#N)=C1CC1CCO1 | N#Cc1scc(N)c1CC1CCO1 | false | CCC1CCC(C)C1CC1CCC1 | c1cc(CC2CCO2)cs1 | 194.259 | 51.5074 | 1.53338 | 4 | 1 | 23 | 59.04 |
OC1C2CS(=O)(=O)C2CC1CC#N | N#CCC1CC2C(CS2(=O)=O)C1O | false | CCCC1CC2C(CC2(C)C)C1C | O=S1(=O)CC2CCCC21 | 201.247 | 45.4086 | -0.30592 | 4 | 1 | 24 | 78.16 |
OC1C(NC1C1CCS1(=O)=O)C#N | N#CC1NC(C2CCS2(=O)=O)C1O | false | CCC1CC(C2CCC2(C)C)C1C | O=S1(=O)CCC1C1CCN1 | 202.235 | 44.5233 | -1.60162 | 5 | 2 | 23 | 90.19 |
CC12CC1OC(=O)C=CN2C(N)=S | CC12CC1OC(=O)C=CN2C(N)=S | true | CC1CCC(C(C)C)C2(C)CC2C1 | O=C1C=CNC2CC2O1 | 198.247 | 50.6664 | 0.1335 | 3 | 1 | 23 | 55.56 |
CC(C)(O)C1C2NC(=S)NCC12O | CC(C)(O)C1C2NC(=S)NCC21O | false | CC1CCC2(C)C(C1)C2C(C)(C)C | S=C1NCC2CC2N1 | 202.279 | 52.262 | -1.0355 | 3 | 4 | 27 | 64.52 |
CNN=C1C=C(Cl)C=NN1C(C)C | CNN=c1cc(Cl)cnn1C(C)C | false | CCCC1CC(C)CCC1C(C)C | N=c1cccn[nH]1 | 200.673 | 52.2447 | 1.1525 | 4 | 1 | 26 | 42.21 |
CCN(C=NC)C1=CN(C)C=C1Cl | CCN(C=NC)c1cn(C)cc1Cl | false | CCCC(CC)C1CC(C)CC1C | c1cc[nH]c1 | 199.685 | 57.859 | 2.1629 | 2 | 0 | 27 | 20.53 |
CC(C)N1C(C)CC(C)N1C(N)=S | CC1CC(C)N(C(C)C)N1C(N)=S | false | CC(C)C1C(C)CC(C)C1C(C)C | C1CNNC1 | 201.339 | 59.1404 | 1.3381 | 2 | 1 | 32 | 32.5 |
CNC(=S)N(CC(=C)C#CC)C=N | C=C(C#CC)CN(C=N)C(=S)NC | false | CCCC(C)CC(CC)C(C)CC | 195.291 | 59.7374 | 0.97927 | 2 | 2 | 26 | 39.12 | |
CCC(=CC=C)C1=C(N)C(Cl)=CS1 | C=CC=C(CC)c1scc(Cl)c1N | false | CCCC(CC)C1CCC(C)C1C | c1ccsc1 | 213.733 | 62.2064 | 3.9631 | 2 | 1 | 25 | 26.02 |
CC1OC2=C(N)SC(CC3CC3)=C12 | CC1Oc2c(N)sc(CC3CC3)c21 | false | CC1CC(CC2CC2)C2C(C)CC12 | c1sc(CC2CC2)c2c1OC2 | 195.287 | 54.2024 | 2.7362 | 3 | 1 | 26 | 35.25 |
CC1=CC=C2N1C(=O)C=NS2(=O)=O | Cc1ccc2n1C(=O)C=NS2(=O)=O | false | CC1CCC2C1C(C)CCC2(C)C | O=C1C=NS(=O)(=O)c2cccn21 | 198.203 | 45.4733 | 0.20982 | 4 | 0 | 19 | 68.5 |
CN=CNC1=C(Cl)C2=C(N1)ON=C2 | CN=CNc1[nH]c2oncc2c1Cl | false | CCCCC1CC2CCCC2C1C | c1cc2cnoc2[nH]1 | 198.613 | 51.4084 | 1.8793 | 3 | 2 | 20 | 66.21 |
COC1=NSC(N)=C1C(=CC)C#N | CC=C(C#N)c1c(OC)nsc1N | false | CCC(CC)C1C(C)CCC1CC | c1cnsc1 | 195.247 | 52.3424 | 1.66078 | 5 | 1 | 22 | 71.93 |
CC1(CN)CCONC(=S)NOC1 | CC1(CN)CCONC(=S)NOC1 | true | CCC1(C)CCCCC(C)CCC1 | S=C1NOCCCCON1 | 205.283 | 52.5518 | -0.3176 | 4 | 3 | 28 | 68.54 |
O=S1(=O)CC2NC2C11CC(O1)C#C | C#CC1CC2(O1)C1NC1CS2(=O)=O | false | CCC1CC2(C1)C1CC1CC2(C)C | O=S1(=O)CC2NC2C12CCO2 | 199.231 | 45.5525 | -1.1264 | 4 | 1 | 22 | 65.31 |
CC(CN1CC1)C1=C(Cl)C=CN1O | CC(CN1CC1)c1c(Cl)ccn1O | false | CC1CCC(C)C1C(C)CC1CC1 | c1c[nH]c(CCN2CC2)c1 | 200.669 | 51.4815 | 1.7979 | 3 | 1 | 26 | 28.17 |
CC1=CC2=C(S1)C(=C)CNC1CC21 | C=C1CNC2CC2c2cc(C)sc21 | false | CC1CC2C(C)CCC3CC3C2C1 | C=C1CNC2CC2c2ccsc21 | 191.299 | 57.2387 | 2.52882 | 2 | 1 | 26 | 12.03 |
CON=C1CCOS(=O)(=O)CCN1 | CON=C1CCOS(=O)(=O)CCN1 | true | CCCC1CCCC(C)(C)CCC1 | N=C1CCOS(=O)(=O)CCN1 | 208.239 | 46.8025 | -0.714 | 5 | 1 | 25 | 76.99 |
CC1NS(=O)(=O)C1(N)CC#CCN | CC1NS(=O)(=O)C1(N)CC#CCN | true | CCCCCC1(C)C(C)CC1(C)C | O=S1(=O)CCN1 | 203.267 | 49.8833 | -1.6849 | 4 | 3 | 26 | 98.21 |
NS(=O)(=O)C1C2CC3NCC1NC23 | NS(=O)(=O)C1C2CNC3CC1C3N2 | false | CC(C)(C)C1C2CCC3CC1C3C2 | C1NC2CC3CC1NC32 | 203.267 | 47.5046 | -2.0244 | 4 | 3 | 26 | 84.22 |
ON=C1CC2=C(N1)SC=C2[N+]([O-])=O | O=[N+]([O-])c1csc2c1CC(=NO)N2 | false | CCC1CC2CCC(C(C)C)C2C1 | N=C1Cc2ccsc2N1 | 199.191 | 47.5216 | 1.412 | 5 | 2 | 18 | 87.76 |
COC=C(C=NO)S(=O)(=O)NC=C | C=CNS(=O)(=O)C(C=NO)=COC | false | CCCC(CCC)C(C)(C)CCC | 206.223 | 47.623 | -0.0029 | 5 | 2 | 23 | 87.99 | |
CC1C2C(O)CC1(O)C(O)S2(=O)=O | CC1C2C(O)CC1(O)C(O)S2(=O)=O | true | CC1CC2(C)C(C)C1C(C)(C)C2C | O=S1(=O)CC2CCC1C2 | 208.235 | 43.4522 | -1.7664 | 5 | 3 | 25 | 94.83 |
CNS(=O)(=O)NC1=CC=C(C)OC1 | CNS(=O)(=O)NC1=CC=C(C)OC1 | true | CCC(C)(C)CC1CCC(C)CC1 | C1=CCOC=C1 | 204.251 | 48.9072 | -0.1419 | 3 | 2 | 25 | 67.43 |
CNC(C)C(CS(=O)(=O)NO)C=C | C=CC(CS(=O)(=O)NO)C(C)NC | false | CCC(C)C(CC)CC(C)(C)CC | 208.283 | 50.9177 | -0.2949 | 4 | 3 | 29 | 78.43 | |
C=C1OCC23C1N2N=C1SNC=C31 | C=C1OCC23C4=CNSC4=NN2C13 | false | CC1CCC23C4CCCC4CC2C13 | C=C1OCC23C4=CNSC4=NN2C13 | 193.231 | 49.6947 | 0.4157 | 5 | 1 | 20 | 36.63 |
NC1=CN2CC3(CN3C2=C1Cl)C=O | Nc1cn2c(c1Cl)N1CC1(C=O)C2 | false | CCC12CC3CC(C)C(C)C3C1C2 | c1cc2n(c1)CC1CN21 | 197.625 | 49.9954 | 0.495 | 4 | 1 | 21 | 51.03 |
CC1=NSC2=C1OC(CO)C2CN | Cc1nsc2c1OC(CO)C2CN | false | CCC1CC2C(C)CCC2C1CC | c1nsc2c1OCC2 | 200.263 | 50.1482 | 0.24712 | 5 | 2 | 25 | 68.37 |
CC(N)C(CCO)C1=CSC=C1Cl | CC(N)C(CCO)c1cscc1Cl | false | CCCC(C(C)C)C1CCCC1C | c1ccsc1 | 219.737 | 57.4222 | 2.2147 | 3 | 2 | 27 | 46.25 |
CN1C(=O)OC(C)=NNCS1(=O)=O | CC1=NNCS(=O)(=O)N(C)C(=O)O1 | false | CC1CCCC(C)(C)C(C)C(C)C1 | O=C1NS(=O)(=O)CNN=CO1 | 207.211 | 44.2755 | -0.7213 | 6 | 1 | 22 | 88.07 |
CC(=C)C=C(CCO)C1=NSC=N1 | C=C(C)C=C(CCO)c1ncsn1 | false | CCCC(CC(C)C)C1CCCC1 | c1ncsn1 | 196.275 | 54.4028 | 1.88 | 4 | 1 | 25 | 46.01 |
O=S1(=O)CC(C=CN1)C1=CC=CO1 | O=S1(=O)CC(c2ccco2)C=CN1 | false | CC1(C)CCCC(C2CCCC2)C1 | O=S1(=O)CC(c2ccco2)C=CN1 | 199.231 | 47.5115 | 0.8099 | 3 | 1 | 22 | 59.31 |
CCC1C2NN(C=O)S(=O)(=O)C12C | CCC1C2NN(C=O)S(=O)(=O)C12C | true | CCC1CC2C(CC)C2(C)C1(C)C | O=S1(=O)NNC2CC21 | 204.251 | 45.9325 | -0.5401 | 4 | 1 | 25 | 66.48 |
CN1C=CSC1=NCC1(CN)CN1 | Cn1ccsc1=NCC1(CN)CN1 | false | CCC1(CCC2CCCC2C)CC1 | c1csc(=NCC2CN2)[nH]1 | 198.295 | 53.5081 | -0.712 | 5 | 2 | 27 | 65.25 |
C=C(C1=NC=NS1)C1=CC=CC=C1 | C=C(c1ccccc1)c1ncns1 | false | CC(C1CCCCC1)C1CCCC1 | C=C(c1ccccc1)c1ncns1 | 188.255 | 54.487 | 2.5996 | 3 | 0 | 21 | 25.78 |
O=C1COC2(CC2NS1(=O)=O)C#C | C#CC12CC1NS(=O)(=O)C(=O)CO2 | false | CCC12CCC(C)C(C)(C)CC1C2 | O=C1COC2CC2NS1(=O)=O | 201.203 | 42.9835 | -1.3931 | 4 | 1 | 20 | 72.47 |
CC(C)C1C(O)C1N1SC(=O)N=N1 | CC(C)C1C(O)C1n1nnc(=O)s1 | false | CC1CCC(C2C(C)C2C(C)C)C1 | O=c1nnn(C2CC2)s1 | 201.251 | 47.5408 | -0.1124 | 6 | 1 | 24 | 68.01 |
CC1=C2C(CC1O)=CC1=C2N=NS1 | CC1=C2C(=Cc3snnc32)CC1O | false | CC1CC2CC3CCCC3C2C1C | C1=C2CCC=C2c2nnsc21 | 192.243 | 51.1038 | 1.4732 | 4 | 1 | 21 | 46.01 |
CN(N)S(=O)(=O)C=CC1C(O)C1O | CN(N)S(=O)(=O)C=CC1C(O)C1O | true | CC1C(C)C1CCC(C)(C)C(C)C | C1CC1 | 208.239 | 45.5138 | -2.013 | 5 | 3 | 25 | 103.86 |
ONC(=S)NC(=S)N1CC1CC=C | C=CCC1CN1C(=S)NC(=S)NO | false | CCCC1CC1C(C)CC(C)CC | C1CN1 | 217.319 | 58.5619 | 0.3849 | 3 | 3 | 24 | 47.3 |
OC1CCC2=C1N1NC=C(Cl)C1=C2 | OC1CCc2cc3c(Cl)c[nH]n3c21 | false | CC1CCC2C1CC1CCC(C)C12 | c1cc2cc3c(n2[nH]1)CCC3 | 196.637 | 50.0385 | 1.9004 | 2 | 2 | 22 | 40.43 |
ClC1=C(NOC1=O)C1CON=CC1 | O=c1o[nH]c(C2CC=NOC2)c1Cl | false | CC1CCC(C2CCCCC2)C1C | O=c1cc(C2CC=NOC2)[nH]o1 | 202.597 | 46.1407 | 1.111 | 4 | 1 | 20 | 67.59 |
CNC12CC(C1)C=CC(=O)S2(=O)=O | CNC12CC(C=CC(=O)S1(=O)=O)C2 | false | CCC12CC(CCC(C)C1(C)C)C2 | O=C1C=CC2CC(C2)S1(=O)=O | 201.247 | 47.5815 | -0.1767 | 4 | 1 | 24 | 63.24 |
CC#CC1NN(CC1=NO)C(N)=S | CC#CC1NN(C(N)=S)CC1=NO | false | CCCC1CC(C(C)C)CC1CC | N=C1CNNC1 | 198.251 | 53.0866 | -0.7277 | 4 | 3 | 23 | 73.88 |
C1NCC2CC1NNC1=NSC=C21 | c1snc2c1C1CNCC(C1)NN2 | false | C1CC2CCC3CCCC3C(C1)C2 | c1snc2c1C1CNCC(C1)NN2 | 196.279 | 52.8881 | 0.5187 | 5 | 3 | 25 | 48.98 |
CC1NC(=S)NC=C(C=NN)C1O | CC1NC(=S)NC=C(C=NN)C1O | true | CCCC1CCC(C)CC(C)C1C | S=C1NC=CCCN1 | 200.267 | 55.1006 | -0.9581 | 4 | 4 | 25 | 82.67 |
COC1CC11C(=C)CCOS1(=O)=O | C=C1CCOS(=O)(=O)C12CC2OC | false | CCC1CC12C(C)CCCC2(C)C | C=C1CCOS(=O)(=O)C12CC2 | 204.247 | 46.7738 | 0.4502 | 4 | 0 | 25 | 52.6 |
CC=C1C(O)S(=O)(=O)N(C=N)C1=C | C=C1C(=CC)C(O)S(=O)(=O)N1C=N | false | CCC1C(C)C(CC)C(C)(C)C1C | C=C1CS(=O)(=O)NC1=C | 202.235 | 48.4463 | 0.01727 | 4 | 2 | 23 | 81.46 |
CC1CNCCC2=C1N(O)C(=O)S2 | CC1CNCCc2sc(=O)n(O)c21 | false | CC1CC2CCCCC(C)C2C1C | O=c1[nH]c2c(s1)CCNCC2 | 200.263 | 50.7522 | 0.3963 | 5 | 2 | 25 | 54.26 |
CC12CCNC(=S)NC1=NOCO2 | CC12CCNC(=S)NC1=NOCO2 | true | CC1CCCC2(C)CCCCC2C1 | S=C1NCCC2OCON=C2N1 | 201.251 | 51.2304 | -0.0693 | 4 | 2 | 24 | 54.88 |
C=C(OC1=NC2=C(S1)N=CN2)C#N | C=C(C#N)Oc1nc2[nH]cnc2s1 | false | CCC(C)CC1CC2CCCC2C1 | c1nc2scnc2[nH]1 | 192.203 | 47.1467 | 1.43548 | 5 | 1 | 17 | 74.59 |
ClC1=CN(C(C#C)C#N)C(=N)N=C1 | C#CC(C#N)n1cc(Cl)cnc1=N | false | CCC(CC)C1CC(C)CCC1C | N=c1nccc[nH]1 | 192.609 | 46.5747 | 0.71385 | 4 | 1 | 18 | 65.46 |
CC1=C2C=C(O)C=CCCC2=NS1 | Cc1snc2c1C=C(O)C=CCC2 | false | CC1CCCCC2CCC(C)C2C1 | C1=CCCc2nscc2C=C1 | 193.271 | 54.9178 | 2.85282 | 3 | 1 | 24 | 33.12 |
CN=C1NC2(C=C)C(C)C2S1(=O)=O | C=CC12NC(=NC)S(=O)(=O)C1C2C | false | CCC1CC2(CC)C(C)C2C1(C)C | N=C1NC2CC2S1(=O)=O | 200.263 | 51.2945 | -0.0667 | 3 | 1 | 25 | 58.53 |
CC1CNS(=O)(=O)OC(=N)N1C=C | C=CN1C(=N)OS(=O)(=O)NCC1C | false | CCC1C(C)CCC(C)(C)CC1C | N=C1NCCNS(=O)(=O)O1 | 205.239 | 47.2322 | -0.38023 | 4 | 2 | 24 | 82.49 |
CN(C1CNS1(=O)=O)C1CON=C1 | CN(C1C=NOC1)C1CNS1(=O)=O | false | CC(C1CCCC1)C1CCC1(C)C | O=S1(=O)NCC1NC1C=NOC1 | 205.239 | 46.7055 | -1.4381 | 5 | 1 | 24 | 71 |
NC1=C(SC(=N1)C#N)C(=C)C=NO | C=C(C=NO)c1sc(C#N)nc1N | false | CCCC(C)C1CC(CC)CC1C | c1cscn1 | 194.219 | 50.5539 | 1.07018 | 6 | 2 | 19 | 95.29 |
CC=CC#CC1=NOC(=O)S1(=O)=O | CC=CC#CC1=NOC(=O)S1(=O)=O | true | CCCCCC1CCC(C)C1(C)C | O=C1ON=CS1(=O)=O | 199.187 | 45.4258 | 0.4444 | 5 | 0 | 18 | 72.8 |
COCOC1=C(O)C2=C(N1)N=CS2 | COCOc1[nH]c2ncsc2c1O | false | CCCCC1CC2CCCC2C1C | c1cc2scnc2[nH]1 | 200.219 | 48.1395 | 1.3127 | 5 | 2 | 21 | 67.37 |
CCC1CN(C=N)C(=S)N1C=NC | CCC1CN(C=N)C(=S)N1C=NC | true | CCCC1C(CC)CC(CC)C1C | S=C1NCCN1 | 198.295 | 58.4217 | 0.93267 | 3 | 1 | 27 | 42.69 |
CN=C(C)NS(=O)(=O)C1CN1C=N | CN=C(C)NS(=O)(=O)C1CN1C=N | true | CCC(C)CC(C)(C)C1CC1CC | C1CN1 | 204.255 | 50.3662 | -0.79723 | 4 | 2 | 25 | 85.39 |
CC(N)C1C(C)COC2=C1N=CS2 | CC(N)C1c2ncsc2OCC1C | false | CC(C)C1C(C)CCC2CCCC21 | c1nc2c(s1)OCCC2 | 198.291 | 53.1634 | 1.6024 | 4 | 1 | 27 | 48.14 |
CC(=NO)C1=C(SC=C1N)C=NN | CC(=NO)c1c(N)csc1C=NN | false | CCCC1CCC(C)C1C(C)CC | c1ccsc1 | 198.251 | 54.5103 | 0.8211 | 6 | 3 | 23 | 96.99 |
C(NCC1=NSN=N1)C1C=CC=C1 | C1=CC(CNCc2nnsn2)C=C1 | false | C1CCC(CCCC2CCCC2)C1 | C1=CC(CNCc2nnsn2)C=C1 | 194.263 | 51.1807 | 0.7649 | 5 | 1 | 23 | 50.7 |
CC12CC1NCC1C2OCS1(=O)=O | CC12CC1NCC1C2OCS1(=O)=O | true | CC1(C)CCC2C1CCC1CC12C | O=S1(=O)COC2C3CC3NCC21 | 203.263 | 46.9625 | -0.4921 | 4 | 1 | 26 | 55.4 |
CN1CC2CCC(NC1=S)C2C#N | CN1CC2CCC(NC1=S)C2C#N | true | CCC1C2CCC1CC(C)C(C)C2 | S=C1NCC2CCC(C2)N1 | 195.291 | 53.9787 | 0.72468 | 2 | 1 | 26 | 39.06 |
CC1NC2C(O)C2S(=O)(=O)ON=C1 | CC1C=NOS(=O)(=O)C2C(O)C2N1 | false | CC1CCCC(C)(C)C2C(C)C2C1 | O=S1(=O)ON=CCNC2CC21 | 206.223 | 44.6773 | -1.578 | 6 | 2 | 23 | 87.99 |
CC1(C)N=CN(C(N)=S)C(=O)C1O | CC1(C)N=CN(C(N)=S)C(=O)C1O | true | CC(C)C1CCC(C)(C)C(C)C1C | O=C1CCN=CN1 | 201.251 | 52.2092 | -0.76 | 4 | 2 | 24 | 78.92 |
CS(=O)(=O)C1=CN2CCC2(C1)C=C | C=CC12CCN1C=C(S(C)(=O)=O)C2 | false | CCC12CCC1CC(C(C)(C)C)C2 | C1=CN2CCC2C1 | 199.275 | 51.7948 | 0.9066 | 3 | 0 | 26 | 37.38 |
CC1=C2COS(=O)(=O)ON=C2C=N1 | CC1=C2COS(=O)(=O)ON=C2C=N1 | true | CC1CCC2CCC(C)(C)CCC12 | O=S1(=O)OCC2=CN=CC2=NO1 | 202.191 | 44.5838 | -0.0076 | 6 | 0 | 19 | 77.32 |
C=CC1(CS(=O)(=O)OC1C#N)C#N | C=CC1(C#N)CS(=O)(=O)OC1C#N | false | CCC1CC(C)(C)CC1(CC)CC | O=S1(=O)CCCO1 | 198.203 | 42.5158 | -0.06544 | 5 | 0 | 19 | 90.95 |
CC1=NS(=O)(=O)OC1=NN=CCO | CC1=NS(=O)(=O)OC1=NN=CCO | true | CCCCCC1CC(C)(C)CC1C | N=C1C=NS(=O)(=O)O1 | 205.195 | 46.1266 | -0.9011 | 6 | 1 | 20 | 100.68 |
OCC(O)S(=O)(=O)N(CC=C)C=N | C=CCN(C=N)S(=O)(=O)C(O)CO | false | CCCC(CC)C(C)(C)C(C)CC | 208.239 | 47.6991 | -1.27803 | 5 | 3 | 25 | 101.69 | |
CCC12C=CC3C(C13)N(C)S2(=O)=O | CCC12C=CC3C(C31)N(C)S2(=O)=O | false | CCC12CCC3C(C(C)C1(C)C)C32 | O=S1(=O)NC2C3C=CC1C32 | 199.275 | 49.6128 | 0.5948 | 2 | 0 | 26 | 37.38 |
CCC1ON=CC2=C1SC(C=O)=N2 | CCC1ON=Cc2nc(C=O)sc21 | false | CCC1CC2CCCC(CC)C2C1 | C1=NOCc2scnc21 | 196.231 | 49.2125 | 1.7708 | 5 | 0 | 21 | 51.55 |
CC12CC1C1=NOC3C1C2S3(=O)=O | CC12CC1C1=NOC3C1C2S3(=O)=O | true | CC1(C)C2CCC3C2C1C1(C)CC31 | O=S1(=O)C2ON=C3C4CC4C1C32 | 199.231 | 44.7198 | 0.1517 | 4 | 0 | 22 | 55.73 |
CC1OC(C(=C)C1(C)C)S(C)(=O)=O | C=C1C(S(C)(=O)=O)OC(C)C1(C)C | false | CC1CC(C(C)(C)C)C(C)C1(C)C | C=C1CCOC1 | 204.291 | 52.0998 | 1.3582 | 3 | 0 | 29 | 43.37 |
NC1C2OC1S(=O)(=O)N(O)C21CC1 | NC1C2OC1S(=O)(=O)N(O)C21CC1 | true | CC1C2CC1C1(CC1)C(C)C2(C)C | O=S1(=O)NC2(CC2)C2CC1O2 | 206.223 | 41.1467 | -1.3942 | 5 | 2 | 23 | 92.86 |
CC(C)OS(=O)(=O)CC1=CC=CO1 | CC(C)OS(=O)(=O)Cc1ccco1 | false | CC(C)CC(C)(C)CC1CCCC1 | c1ccoc1 | 204.247 | 47.5528 | 1.5344 | 4 | 0 | 25 | 56.51 |
NC1=CSC2=C1C1C3CC2C1C=C3 | Nc1csc2c1C1C3C=CC1C2C3 | false | CC1CCC2C3CC4CCC3C4C12 | C1=CC2C3CC1C2c1ccsc13 | 189.283 | 54.9504 | 2.717 | 2 | 1 | 24 | 26.02 |
NC1CCC(C1C=C)C1=NC=NS1 | C=CC1C(N)CCC1c1ncns1 | false | CCC1C(C)CCC1C1CCCC1 | c1nsc(C2CCCC2)n1 | 195.291 | 53.5464 | 1.545 | 4 | 1 | 26 | 51.8 |
CC(N)(CS(O)(=O)=O)C1(CN)CC1 | CC(N)(CS(=O)(=O)O)C1(CN)CC1 | false | CCC1(C(C)(C)CC(C)(C)C)CC1 | C1CC1 | 208.283 | 49.7294 | -0.6695 | 4 | 3 | 29 | 106.41 |
COC(=C)C1OC1C#CS(C)(=O)=O | C=C(OC)C1OC1C#CS(C)(=O)=O | false | CCC(C)C1CC1CCC(C)(C)C | C1CO1 | 202.231 | 47.4298 | -0.0806 | 4 | 0 | 23 | 55.9 |
CN(N=C1COC=C(C)C1)C(N)=S | CC1=COCC(=NN(C)C(N)=S)C1 | false | CC1CCCC(CC(C)C(C)C)C1 | N=C1CC=COC1 | 199.279 | 56.3094 | 0.8419 | 3 | 1 | 26 | 50.85 |
COS(=O)(=O)CC1OC(C)(C)C1N | COS(=O)(=O)CC1OC(C)(C)C1N | true | CCC(C)(C)CC1CC(C)(C)C1C | C1COC1 | 209.267 | 47.7232 | -0.5327 | 5 | 1 | 28 | 78.62 |
CON1C(=O)S(=O)(=O)N=C1C1CN1 | CON1C(=O)S(=O)(=O)N=C1C1CN1 | true | CCC1C(C2CC2)CC(C)(C)C1C | O=C1NC(C2CN2)=NS1(=O)=O | 205.195 | 42.3895 | -1.3165 | 5 | 1 | 20 | 97.98 |
CC(O)C1CCOCC2=NSC=C12 | CC(O)C1CCOCc2nscc21 | false | CC(C)C1CCCCC2CCCC21 | c1snc2c1CCCOC2 | 199.275 | 50.8088 | 1.5278 | 4 | 1 | 26 | 42.35 |
CCOC=C1CNC2=CSN=C2O1 | CCOC=C1CNc2csnc2O1 | false | CCCCC1CCC2CCCC2C1 | C=C1CNc2csnc2O1 | 198.247 | 50.9407 | 1.8253 | 5 | 1 | 23 | 43.38 |
NC1C2C1C1(CO1)CN2NC(N)=S | NC(=S)NN1CC2(CO2)C2C(N)C21 | false | CC(C)CC1CC2(CC2)C2C(C)C12 | C1C2NCC3(CO3)C12 | 200.267 | 50.5635 | -1.8551 | 4 | 3 | 25 | 79.84 |
CNC(C(C)O)C1=C(N=CS1)C#C | C#Cc1ncsc1C(NC)C(C)O | false | CCC1CCCC1C(CC)C(C)C | c1cscn1 | 196.275 | 53.5305 | 0.7657 | 4 | 2 | 25 | 45.15 |
CCC(NN=C)C(=C)C1=NN=CS1 | C=NNC(CC)C(=C)c1nncs1 | false | CCCC(CC)C(C)C1CCCC1 | c1nncs1 | 196.279 | 55.7067 | 1.5351 | 5 | 1 | 25 | 50.17 |
COC1C2C(O)C2N=C2SNC=C12 | COC1C2=CNSC2=NC2C(O)C12 | false | CCC1C2CCCC2CC2C(C)C21 | C1=C2CC3CC3N=C2SN1 | 198.247 | 50.3265 | -0.0919 | 5 | 2 | 23 | 53.85 |
CC1C(N)CNC2=C(SC=N2)C1C | CC1c2scnc2NCC(N)C1C | false | CC1CCC2CCCC2C(C)C1C | c1nc2c(s1)CCCCN2 | 197.307 | 56.1581 | 1.6355 | 4 | 2 | 28 | 50.94 |
COC(=NN=C1SNC(C)=N1)C#C | C#CC(=NN=c1nc(C)[nH]s1)OC | false | CCC(CC)CCC1CCC(C)C1 | N=c1nc[nH]s1 | 196.235 | 50.0417 | 0.27342 | 5 | 1 | 21 | 62.63 |
CC12CNC(C1)CS(=O)(=O)NC=N2 | CC12CNC(C1)CS(=O)(=O)NC=N2 | true | CC1(C)CCCC2(C)CCC(C1)C2 | O=S1(=O)CC2CC(CN2)N=CN1 | 203.267 | 50.2272 | -0.9317 | 4 | 2 | 26 | 70.56 |
NNS(=O)(=O)C(=C)CC1OCCO1 | C=C(CC1OCCO1)S(=O)(=O)NN | false | CCC(C)(C)C(C)CC1CCCC1 | C1COCO1 | 208.239 | 45.6919 | -0.9438 | 5 | 2 | 25 | 90.65 |
CC1CC2(C)CCN2C(=S)NC=N1 | CC1CC2(C)CCN2C(=S)NC=N1 | true | CC1CCCC(C)C2CCC2(C)C1 | S=C1NC=NCCC2CCN12 | 197.307 | 58.0327 | 1.1458 | 2 | 1 | 28 | 27.63 |
CC1CC(CC=NO)(N1)S(O)(=O)=O | CC1CC(CC=NO)(S(=O)(=O)O)N1 | false | CCCCC1(C(C)(C)C)CC(C)C1 | C1CNC1 | 208.239 | 46.3898 | -0.1976 | 5 | 3 | 25 | 98.99 |
CC1(CC1S(=O)(=O)S(O)(=O)=O)C#C | C#CC1(C)CC1S(=O)(=O)S(=O)(=O)O | false | CCC1(C)CC1C(C)(C)C(C)(C)C | C1CC1 | 224.259 | 45.8134 | -0.3842 | 4 | 1 | 21 | 88.51 |
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