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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1CC1CCCCN(C)C(N)=S | CC1CC1CCCCN(C)C(N)=S | true | CC(C)C(C)CCCCC1CC1C | C1CC1 | 200.351 | 60.5374 | 1.9881 | 1 | 1 | 33 | 29.26 |
CC1COC1C1CC1N(O)C(N)=S | CC1COC1C1CC1N(O)C(N)=S | true | CC(C)C(C)C1CC1C1CCC1C | C1CC(C2CC2)O1 | 202.279 | 51.2099 | 0.3446 | 3 | 2 | 27 | 58.72 |
CCS(=O)(=O)N(N=CC)C(=C)CO | C=C(CO)N(N=CC)S(=O)(=O)CC | false | CCCC(C(C)CC)C(C)(C)CC | 206.267 | 51.6916 | 0.1498 | 4 | 1 | 27 | 69.97 | |
CC12CC(CS(=O)(=O)NC1)NN=C2 | CC12C=NNC(C1)CS(=O)(=O)NC2 | false | CC1(C)CCC2(C)CCCC(C1)C2 | O=S1(=O)CC2CC(C=NN2)CN1 | 203.267 | 49.9292 | -0.7266 | 4 | 2 | 26 | 70.56 |
CC1(CO)C2(O)CCOC2S1(=O)=O | CC1(CO)C2(O)CCOC2S1(=O)=O | true | CCC1(C)C(C)(C)C2CCCC21C | O=S1(=O)CC2CCOC21 | 208.235 | 43.7174 | -1.3567 | 5 | 2 | 25 | 83.83 |
CN=C1SNC2=C1C1OCC2C=C1 | CN=c1s[nH]c2c1C1C=CC2CO1 | false | CCC1CCC2C3CCC(CC3)C12 | N=c1s[nH]c2c1C1C=CC2CO1 | 194.259 | 50.7307 | 1.3314 | 3 | 1 | 23 | 37.38 |
N=C1SC=CN1C1=NN2CC2C1=O | N=c1sccn1C1=NN2CC2C1=O | false | CC1CCCC1C1CC2CC2C1C | N=c1sccn1C1=NN2CC2C1=O | 194.219 | 46.4977 | -0.54243 | 6 | 1 | 19 | 61.22 |
O=CC1OC1C1=CC2=NSC=C2C1 | O=CC1OC1C1=Cc2nscc2C1 | false | CCC1CC1C1CC2CCCC2C1 | C1=C(C2CO2)Cc2csnc21 | 193.227 | 48.52 | 1.0489 | 4 | 0 | 20 | 42.49 |
COC(=O)N(C)N1CCS(=O)(=O)C1 | COC(=O)N(C)N1CCS(=O)(=O)C1 | true | CCC(C)C(C)C1CCC(C)(C)C1 | O=S1(=O)CCNC1 | 208.239 | 45.5278 | -0.7125 | 5 | 0 | 25 | 66.92 |
CC#CC12CCN1CS(=O)(=O)C2O | CC#CC12CCN1CS(=O)(=O)C2O | true | CCCC12CCC1CC(C)(C)C2C | O=S1(=O)CC2CCN2C1 | 201.247 | 47.2976 | -0.8415 | 4 | 1 | 24 | 57.61 |
C=CC1N2CC(CC2S1(=O)=O)C=C | C=CC1CC2N(C1)C(C=C)S2(=O)=O | false | CCC1CC2C(CC)C(C)(C)C2C1 | O=S1(=O)CN2CCCC21 | 199.275 | 51.7028 | 0.7609 | 3 | 0 | 26 | 37.38 |
CC1CCCN(C=N)C=NS1(=O)=O | CC1CCCN(C=N)C=NS1(=O)=O | true | CCC1CCCC(C)C(C)(C)CC1 | O=S1(=O)CCCCNC=N1 | 203.267 | 51.5975 | 0.43587 | 3 | 1 | 26 | 73.59 |
CCCNN1SC(C=C1C=C)=NN | C=Cc1cc(=NN)sn1NCCC | false | CCCCC1CC(CC)CC1CC | N=c1cc[nH]s1 | 198.295 | 56.6691 | 0.9205 | 5 | 2 | 27 | 55.34 |
NCC(=C)C1=C2OCC(=C)C2=NS1 | C=C1COc2c1nsc2C(=C)CN | false | CCC(C)C1CCC2C(C)CCC12 | C=C1COc2csnc21 | 194.259 | 54.7314 | 1.5206 | 4 | 1 | 23 | 48.14 |
CN1N(C=NC=C(C)C1=O)C(N)=S | CC1=CN=CN(C(N)=S)N(C)C1=O | false | CC(C)C1CCCC(C)C(C)C1C | O=C1C=CN=CNN1 | 198.251 | 53.6434 | -0.1489 | 3 | 1 | 23 | 61.93 |
CC1=CCCC2=CSC(=N)N2C1=O | CC1=CCCc2csc(=N)n2C1=O | false | CC1CCCC2CCC(C)C2C1C | N=c1scc2n1C(=O)C=CCC2 | 194.259 | 50.8682 | 1.56177 | 4 | 1 | 23 | 45.85 |
NC1=CC(=N)N2C=CS(=O)(=O)CC12 | N=C1C=C(N)C2CS(=O)(=O)C=CN12 | false | CC1CC(C)C2CC(C)(C)CCC12 | N=C1C=CC2CS(=O)(=O)C=CN12 | 199.235 | 48.5509 | -0.60993 | 4 | 2 | 22 | 87.25 |
CC1=NNCCC1C1=C(O)C=NS1 | CC1=NNCCC1c1sncc1O | false | CC1CCCCC1C1CCCC1C | C1=NNCCC1c1ccns1 | 197.263 | 52.2485 | 1.3015 | 5 | 2 | 24 | 57.51 |
CN=C(C)NC1=NCS(=O)(=O)CN1 | CN=C(C)NC1=NCS(=O)(=O)CN1 | true | CCC(C)CC1CCC(C)(C)CC1 | O=S1(=O)CN=CNC1 | 204.255 | 51.3932 | -1.0868 | 5 | 2 | 25 | 82.92 |
O=C1SN=C2CC3=CCCN=C3N12 | O=c1snc2n1C1=NCCC=C1C2 | false | CC1CCC2CC3CCCCC3C12 | O=c1snc2n1C1=NCCC=C1C2 | 193.231 | 50.478 | 0.4376 | 5 | 0 | 20 | 47.25 |
CC1OC1(C)S(=O)(=O)NCC(C)=O | CC(=O)CNS(=O)(=O)C1(C)OC1C | false | CC(C)CCC(C)(C)C1(C)CC1C | C1CO1 | 207.251 | 46.5555 | -0.3703 | 4 | 1 | 26 | 75.77 |
C=CCC1=C2CS(=O)(=O)NC2C=C1 | C=CCC1=C2CS(=O)(=O)NC2C=C1 | true | CCCC1CCC2CC(C)(C)CC12 | O=S1(=O)CC2=CC=CC2N1 | 197.259 | 51.6905 | 0.7305 | 2 | 1 | 24 | 46.17 |
CC1(N)C2CC1C13CN1C(=S)NC23 | CC1(N)C2CC1C13CN1C(=S)NC23 | true | CC1CC2C3CC(C3(C)C)C23CC13 | S=C1NC2C3CC(C3)C23CN13 | 195.291 | 53.1481 | -0.3354 | 2 | 2 | 26 | 41.06 |
S=C1NOCC2CCOCC(C2)N1 | S=C1NOCC2CCOCC(C2)N1 | true | CC1CCCC2CCCCC(C1)C2 | S=C1NOCC2CCOCC(C2)N1 | 202.279 | 52.1524 | 0.1909 | 3 | 2 | 27 | 42.52 |
CN=C1N2CC2C(=C)C2=C1C=NS2 | C=C1c2sncc2C(=NC)N2CC12 | false | CCC1C2CCCC2C(C)C2CC21 | C=C1c2sncc2C(=N)N2CC12 | 191.259 | 54.103 | 1.2305 | 3 | 0 | 22 | 28.26 |
CC1C(N(C)C(=S)NO)C1(O)CN | CC1C(N(C)C(=S)NO)C1(O)CN | true | CCC(C)C(C)C1C(C)C1(C)CC | C1CC1 | 205.283 | 52.2394 | -1.11 | 4 | 4 | 28 | 81.75 |
CN(N=C)C(C=C)C1=C(C)SC=C1 | C=CC(c1ccsc1C)N(C)N=C | false | CCC(C)C(CC)C1CCCC1C | c1ccsc1 | 194.303 | 59.306 | 2.83102 | 3 | 0 | 27 | 15.6 |
C1C2CCC3=C(N12)C1=C(NC=N1)S3 | c1nc2c3c(sc2[nH]1)CCC1CN31 | false | C1CC2CC3CCC4CC4C3C2C1 | c1nc2c3c(sc2[nH]1)CCC1CN31 | 191.259 | 53.4257 | 1.7592 | 3 | 1 | 22 | 31.69 |
NCC1(CNS1(=O)=O)C1CC=CO1 | NCC1(C2CC=CO2)CNS1(=O)=O | false | CCC1(C2CCCC2)CCC1(C)C | O=S1(=O)NCC1C1CC=CO1 | 204.251 | 47.3379 | -1.0805 | 4 | 2 | 25 | 81.42 |
C=CN1OC2CCOC2=NNC1=S | C=CN1OC2CCOC2=NNC1=S | true | CCC1CC2CCCC2CCC1C | S=C1NN=C2OCCC2ON1 | 199.235 | 50.6467 | 0.354 | 4 | 1 | 22 | 46.09 |
CNN1C(=O)NC2=C1SC=C2CN | CNn1c(=O)[nH]c2c(CN)csc21 | false | CCC1CCC2C(CC)C(C)CC12 | O=c1[nH]c2ccsc2[nH]1 | 198.251 | 53.6118 | 0.0231 | 5 | 3 | 23 | 75.84 |
CC12CCC(CO)C(C)(N1)S2(=O)=O | CC12CCC(CO)C(C)(N1)S2(=O)=O | true | CCC1CCC2(C)CC1(C)C2(C)C | O=S1(=O)C2CCCC1N2 | 205.279 | 48.6753 | -0.1609 | 4 | 2 | 28 | 66.4 |
CNC1=NN2C(C=C)=CC(Cl)=C2O1 | C=Cc1cc(Cl)c2oc(NC)nn12 | false | CCC1CC2C(C)CC(CC)C2C1 | c1cc2ocnn2c1 | 197.625 | 52.1057 | 2.2654 | 4 | 1 | 21 | 42.47 |
CC(C)(O)C=CCCC1=NC=CS1 | CC(C)(O)C=CCCc1nccs1 | false | CC(C)(C)CCCCC1CCCC1 | c1cscn1 | 197.303 | 55.8728 | 2.4028 | 3 | 1 | 28 | 33.12 |
N=C1ONS(=O)(=O)CC2(CN12)C#N | N#CC12CN1C(=N)ONS(=O)(=O)C2 | false | CCC12CC1C(C)CCC(C)(C)C2 | N=C1ONS(=O)(=O)CC2CN12 | 202.195 | 40.7842 | -1.63625 | 5 | 2 | 19 | 106.05 |
CC1CC2N3C1C3C1=C(C)SN=C21 | Cc1snc2c1C1C3C(C)CC2N13 | false | CC1CCC2C3CC(C)C4C3C4C12 | c1snc2c1C1C3CCC2N31 | 192.287 | 51.741 | 2.27132 | 3 | 0 | 25 | 15.9 |
CCC(=C1CC=CO1)C1=CSC=C1 | CCC(=C1CC=CO1)c1ccsc1 | false | CCC(C1CCCC1)C1CCCC1 | C1=COC(=Cc2ccsc2)C1 | 192.283 | 56.372 | 3.8032 | 2 | 0 | 25 | 9.23 |
CCC12NCC1N=C(N)CS2(=O)=O | CCC12NCC1N=C(N)CS2(=O)=O | true | CCC12CCC1CC(C)CC2(C)C | O=S1(=O)CC=NC2CNC21 | 203.267 | 50.2219 | -1.1499 | 5 | 2 | 26 | 84.55 |
CCC1=CC2=C(SC=C2N)C(=O)O1 | CCc1cc2c(N)csc2c(=O)o1 | false | CCC1CC(C)C2CCC(C)C2C1 | O=c1occc2ccsc12 | 195.243 | 54.1514 | 1.9991 | 4 | 1 | 22 | 56.23 |
CC1(O)CCC2CS(=O)(=O)C1C=C2 | CC1(O)CCC2C=CC1S(=O)(=O)C2 | false | CC1(C)CCC2CCC1C(C)(C)C2 | O=S1(=O)CC2C=CC1CCC2 | 202.275 | 50.0626 | 0.5006 | 3 | 1 | 27 | 54.37 |
NN=C1SC2=C(CC(C=C)=CC2)S1 | C=CC1=CCc2sc(=NN)sc2C1 | false | CCC1CCC2CC(CC)CC2C1 | N=c1sc2c(s1)CC=CC2 | 210.327 | 57.6344 | 1.795 | 4 | 1 | 23 | 38.38 |
NC1C(O)C2=C(NC(N)=S)SC=C12 | NC(=S)Nc1scc2c1C(O)C2N | false | CC(C)CC1CCC2C(C)C(C)C12 | c1scc2c1CC2 | 215.303 | 56.6153 | 0.4504 | 4 | 4 | 22 | 84.3 |
CCN=C1C=CNC(=O)C(Cl)=C1N | CCN=c1cc[nH]c(=O)c(Cl)c1N | false | CCCC1CCCC(C)C(C)C1C | N=c1cc[nH]c(=O)cc1 | 199.641 | 52.5891 | 0.5311 | 3 | 2 | 23 | 71.24 |
CC1CNCC(C)(OS1(=O)=O)C#N | CC1CNCC(C)(C#N)OS1(=O)=O | false | CCC1(C)CCCC(C)C(C)(C)C1 | O=S1(=O)CCNCCO1 | 204.251 | 46.3545 | -0.39322 | 5 | 1 | 25 | 79.19 |
CC(=NO)C1CCC2=NSC=C2N1 | CC(=NO)C1CCc2nscc2N1 | false | CCC(C)C1CCC2CCCC2C1 | c1snc2c1NCCC2 | 197.263 | 52.7412 | 1.7199 | 5 | 2 | 24 | 57.51 |
N=C1NNC(=S)NC2C3OCC1C23 | N=C1NNC(=S)NC2C3OCC1C23 | true | CC1CCC(C)C2CCC3C(C1)C23 | N=C1NNC(=S)NC2C3OCC1C23 | 198.251 | 50.2398 | -1.04063 | 3 | 4 | 23 | 69.17 |
CC12NS(=O)(=O)C3CC(CC13)C=C2 | CC12C=CC3CC1C(C3)S(=O)(=O)N2 | false | CC1(C)CC2(C)CCC3CC1C2C3 | O=S1(=O)NC2C=CC3CC2C1C3 | 199.275 | 49.6025 | 0.6427 | 2 | 1 | 26 | 46.17 |
NCC(=C)C1=CC(=CS1)C1CC1O | C=C(CN)c1cc(C2CC2O)cs1 | false | CCC(C)C1CCC(C2CC2C)C1 | c1cc(C2CC2)cs1 | 195.287 | 55.7722 | 1.5682 | 3 | 2 | 26 | 46.25 |
CC1NCC11CCCS(=O)(=O)C1=C | C=C1C2(CCCS1(=O)=O)CNC2C | false | CC1CCC12CCCC(C)(C)C2C | C=C1C2(CCCS1(=O)=O)CNC2 | 201.291 | 52.0585 | 0.6868 | 3 | 1 | 28 | 46.17 |
CC1=C(NNC=N)SN(C=C)C1=O | C=Cn1sc(NNC=N)c(C)c1=O | false | CCCCC1CC(CC)C(C)C1C | O=c1ccs[nH]1 | 198.251 | 55.2451 | 0.84229 | 5 | 3 | 23 | 69.91 |
C=C1NS(=O)(=O)C2=NNCC(=C)N12 | C=C1CNN=C2N1C(=C)NS2(=O)=O | false | CC1CCCC2C1C(C)CC2(C)C | C=C1CNN=C2N1C(=C)NS2(=O)=O | 200.223 | 47.6122 | -0.9195 | 5 | 2 | 21 | 73.8 |
ONC(=N)C1=CSC(COC=C)=C1 | C=COCc1cc(C(=N)NO)cs1 | false | CCCCC1CCC(C(C)CC)C1 | c1ccsc1 | 198.247 | 51.0559 | 1.71237 | 4 | 3 | 23 | 65.34 |
CCC(CCC#C)CC1=NN=CS1 | C#CCCC(CC)Cc1nncs1 | false | CCCCC(CC)CC1CCCC1 | c1nncs1 | 194.303 | 55.461 | 2.5202 | 3 | 0 | 27 | 25.78 |
CC1NC2=C(SN=N2)C2=CCOC12 | CC1Nc2nnsc2C2=CCOC21 | false | CC1CC2CCCC2C2CCCC12 | C1=C2c3snnc3NCC2OC1 | 195.247 | 50.7107 | 1.1343 | 5 | 1 | 22 | 47.04 |
O=S1(=O)NCC2=NC3CC3CON12 | O=S1(=O)NCC2=NC3CC3CON21 | false | CC1(C)CCC2CC3CC3CCC21 | O=S1(=O)NCC2=NC3CC3CON21 | 203.223 | 44.0435 | -1.1314 | 4 | 1 | 22 | 71 |
CC1C=C(C#N)C(O)C2=C1N=NS2 | CC1C=C(C#N)C(O)c2snnc21 | false | CCC1CC(C)C2CCCC2C1C | C1=CCc2snnc2C1 | 193.231 | 46.9798 | 1.13858 | 5 | 1 | 20 | 69.8 |
CC=CNS(=O)(=O)C12CC1C=NN2 | CC=CNS(=O)(=O)C12CC1C=NN2 | true | CCCCC(C)(C)C12CCCC1C2 | C1=NNC2CC12 | 201.251 | 49.3352 | -0.2554 | 4 | 2 | 24 | 70.56 |
CCS(=O)(=O)C#CC1=C(C)N=NS1 | CCS(=O)(=O)C#Cc1snnc1C | false | CCC(C)(C)CCC1CCCC1C | c1csnn1 | 216.287 | 50.9848 | 0.59022 | 5 | 0 | 21 | 59.92 |
CC1(NC2C=CC1OS2(=O)=O)C=O | CC1(C=O)NC2C=CC1OS2(=O)=O | false | CCC1(C)CC2CCC1CC2(C)C | O=S1(=O)OC2C=CC1NC2 | 203.219 | 44.3255 | -0.8419 | 5 | 1 | 22 | 72.47 |
COC(=C)C(O)(CO)C1=NSN=C1 | C=C(OC)C(O)(CO)c1cnsn1 | false | CCC(C)C(C)(CC)C1CCCC1 | c1cnsn1 | 202.235 | 47.0406 | -0.1219 | 6 | 2 | 23 | 75.47 |
CCS(=O)(=O)C1=CC=CC1NN=C | C=NNC1C=CC=C1S(=O)(=O)CC | false | CCCC1CCCC1C(C)(C)CC | C1=CCC=C1 | 200.263 | 53.1565 | 0.4486 | 4 | 1 | 25 | 58.53 |
NC(=S)NN1C=C(OC2CC12)C#N | N#CC1=CN(NC(N)=S)C2CC2O1 | false | CCC1CC(CC(C)C)C2CC2C1 | C1=COC2CC2N1 | 196.235 | 48.7341 | -0.42732 | 4 | 2 | 21 | 74.31 |
CC1C2CC1C(=NO)S(=O)(=O)CN2 | CC1C2CC1C(=NO)S(=O)(=O)CN2 | true | CCC1C2CC(CCC1(C)C)C2C | N=C1C2CC(C2)NCS1(=O)=O | 204.251 | 47.203 | -0.2258 | 5 | 2 | 25 | 78.76 |
C=CCC=CS(=O)(=O)N1CC1C#N | C=CCC=CS(=O)(=O)N1CC1C#N | true | CCCCCC(C)(C)C1CC1CC | C1CN1 | 198.247 | 48.9808 | 0.61378 | 3 | 0 | 23 | 60.94 |
OC(C#C)C1CN1C1COS1(=O)=O | C#CC(O)C1CN1C1COS1(=O)=O | false | CCC(C)C1CC1C1CCC1(C)C | O=S1(=O)OCC1N1CC1 | 203.219 | 43.9936 | -1.6492 | 5 | 1 | 22 | 66.61 |
CC1N(CS1(=O)=O)C1CCC1C=C | C=CC1CCC1N1CS(=O)(=O)C1C | false | CCC1CCC1C1CC(C)(C)C1C | O=S1(=O)CN(C2CCC2)C1 | 201.291 | 51.7968 | 0.9849 | 3 | 0 | 28 | 37.38 |
CC1NC(C)C2=C1NS(=O)(=O)C2=O | CC1NC(C)C2=C1NS(=O)(=O)C2=O | true | CC1CC(C)C2C1CC(C)(C)C2C | O=C1C2=C(CNC2)NS1(=O)=O | 202.235 | 46.1482 | -0.9197 | 4 | 2 | 23 | 75.27 |
CC1C(CO)C1C1CONS1(=O)=O | CC1C(CO)C1C1CONS1(=O)=O | true | CCC1C(C)C1C1CCCC1(C)C | O=S1(=O)NOCC1C1CC1 | 207.251 | 45.0253 | -0.906 | 4 | 2 | 26 | 75.63 |
COC1CC(C=C)C2=CSC(N)=C12 | C=CC1CC(OC)c2c1csc2N | false | CCC1CC(CC)C2C(C)CCC12 | c1scc2c1CCC2 | 195.287 | 56.0364 | 2.6911 | 3 | 1 | 26 | 35.25 |
CC1OCC2=C1SC(=NN=C)N2O | C=NN=c1sc2c(n1O)COC2C | false | CCCC1CC2C(C)CCC2C1C | N=c1[nH]c2c(s1)COC2 | 199.235 | 47.8095 | 0.8944 | 6 | 1 | 22 | 59.11 |
OC1C(NN2C1C(=O)NC2=S)C=C | C=CC1NN2C(=S)NC(=O)C2C1O | false | CCC1CC2C(C)CC(C)C2C1C | O=C1NC(=S)N2NCCC12 | 199.235 | 49.4952 | -1.4946 | 4 | 3 | 22 | 64.6 |
CCN1C=NC2(CC2S1(=O)=O)C#C | C#CC12CC1S(=O)(=O)N(CC)C=N2 | false | CCC1CCC2(CC)CC2C1(C)C | O=S1(=O)NC=NC2CC21 | 198.247 | 49.7608 | -0.1757 | 3 | 0 | 23 | 49.74 |
CC1CC(=N)N(C1C(O)=O)C(N)=S | CC1CC(=N)N(C(N)=S)C1C(=O)O | false | CC(C)C1C(C)CC(C)C1C(C)C | N=C1CCCN1 | 201.251 | 51.5559 | 0.00227 | 3 | 3 | 24 | 90.41 |
COC=CC(O)(C=C)C1=NSC=N1 | C=CC(O)(C=COC)c1ncsn1 | false | CCCCC(C)(CC)C1CCCC1 | c1ncsn1 | 198.247 | 50.1518 | 1.0718 | 5 | 1 | 23 | 55.24 |
NN=CCON=CC1=CSC=C1Cl | NN=CCON=Cc1cscc1Cl | false | CCCCCCCC1CCCC1C | c1ccsc1 | 217.681 | 55.5544 | 1.6965 | 5 | 1 | 21 | 59.97 |
ON1C2C3CC3CON=C2NC1=S | ON1C(=S)NC2=NOCC3CC3C21 | false | CC1CC2CCCC3CC3C2C1C | S=C1NC2=NOCC3CC3C2N1 | 199.235 | 48.1312 | -0.0859 | 4 | 2 | 22 | 57.09 |
CC(NCC(N)=O)C1=CSC(C)=C1 | Cc1cc(C(C)NCC(N)=O)cs1 | false | CC(C)CCC(C)C1CCC(C)C1 | c1ccsc1 | 198.291 | 54.6681 | 1.19242 | 3 | 2 | 27 | 55.12 |
COCCC1=C(N)SC(CO)=C1Cl | COCCc1c(N)sc(CO)c1Cl | false | CCCCC1C(C)CC(CC)C1C | c1ccsc1 | 221.709 | 55.2442 | 1.6649 | 4 | 2 | 25 | 55.48 |
CCN1C=NC(=C1)C1=C(N)SC=C1 | CCn1cnc(-c2ccsc2N)c1 | false | CCC1CCC(C2CCCC2C)C1 | c1nc(-c2ccsc2)c[nH]1 | 193.275 | 55.6264 | 2.2137 | 4 | 1 | 24 | 43.84 |
OC1=C2C(CN3C(=O)SC=C23)NC1 | O=c1scc2n1CC1NCC(O)=C21 | false | CC1CCC2C1CC1CCC(C)C12 | O=c1scc2n1CC1NCC=C21 | 196.231 | 49.9185 | 0.1643 | 5 | 2 | 21 | 54.26 |
CC1ON=C(C)CC2OC1S2(=O)=O | CC1=NOC(C)C2OC(C1)S2(=O)=O | false | CC1CCC(C)C2CC(C1)C2(C)C | O=S1(=O)C2CC=NOCC1O2 | 205.235 | 45.8538 | 0.2683 | 5 | 0 | 24 | 64.96 |
CCCS(=O)(=O)C1(CN1C=O)C#N | CCCS(=O)(=O)C1(C#N)CN1C=O | false | CCCC(C)(C)C1(CC)CC1CC | C1CN1 | 202.235 | 45.1918 | -0.49692 | 4 | 0 | 23 | 78.01 |
CC1CCC1CON=C1OC=CS1 | CC1CCC1CON=c1occs1 | false | CC1CCC1CCCC1CCCC1 | c1csc(=NOCC2CCC2)o1 | 199.275 | 49.988 | 2.2195 | 4 | 0 | 26 | 34.73 |
CNC1=NC(CN1O)S(=O)(=O)OC | CNC1=NC(S(=O)(=O)OC)CN1O | false | CCC1CC(C(C)(C)CC)CC1C | C1=NCCN1 | 209.227 | 44.704 | -1.4311 | 7 | 2 | 24 | 91.23 |
CC(=C)N1C2CC2(C)CNNC1=S | C=C(C)N1C(=S)NNCC2(C)CC12 | false | CC(C)C1C(C)CCCC2(C)CC12 | S=C1NNCC2CC2N1 | 197.307 | 56.9014 | 0.9933 | 2 | 2 | 28 | 27.3 |
NC1=C(NCC=O)C(Cl)=C(CO)S1 | Nc1sc(CO)c(Cl)c1NCC=O | false | CCCCC1C(C)CC(CC)C1C | c1ccsc1 | 220.681 | 54.2179 | 1.0868 | 5 | 3 | 22 | 75.35 |
CCNCC(=O)C1=C(O)SC(=N)N1 | CCNCC(=O)c1[nH]c(=N)sc1O | false | CCCCC(C)C1CC(C)CC1C | N=c1[nH]ccs1 | 201.251 | 49.0634 | 0.05347 | 5 | 4 | 24 | 88.97 |
O=C1CN2CC1C1CCS(=O)(=O)C21 | O=C1CN2CC1C1CCS(=O)(=O)C12 | false | CC1CC2CC1C1CCC(C)(C)C21 | O=C1CN2CC1C1CCS(=O)(=O)C12 | 201.247 | 45.7518 | -0.7383 | 4 | 0 | 24 | 54.45 |
CCCN=C1N(C)NC2=C1N=CS2 | CCCN=c1c2ncsc2[nH]n1C | false | CCCCC1C(C)CC2CCCC21 | N=c1[nH][nH]c2scnc12 | 196.279 | 53.6627 | 1.2736 | 4 | 1 | 25 | 45.97 |
CC12COC1C1OC2C2=CSC=C12 | CC12COC1C1OC2c2cscc21 | false | CC12CCC1C1CC2C2CCCC12 | c1scc2c1C1OC2C2OCC12 | 194.255 | 48.733 | 2.2792 | 3 | 0 | 23 | 18.46 |
CC1OCC1CC=CC1=NSN=N1 | CC1OCC1CC=Cc1nnsn1 | false | CC1CCC1CCCC1CCCC1 | C(=Cc1nnsn1)CC1COC1 | 197.263 | 50.259 | 1.3713 | 5 | 0 | 24 | 47.9 |
CC1=C(CCC(N)CO)NSC1=N | Cc1c(CCC(N)CO)[nH]sc1=N | false | CCC(C)CCC1CCC(C)C1C | N=c1cc[nH]s1 | 201.295 | 52.6436 | 0.11629 | 4 | 4 | 28 | 85.89 |
NN1C=C(Cl)C(C=C)=C1CC1CO1 | C=Cc1c(Cl)cn(N)c1CC1CO1 | false | CCC1C(C)CC(C)C1CC1CC1 | c1c[nH]c(CC2CO2)c1 | 198.653 | 53.1274 | 1.4396 | 3 | 1 | 24 | 43.48 |
CC(C)(C)C(=O)N(C=NO)C(N)=S | CC(C)(C)C(=O)N(C=NO)C(N)=S | true | CCCC(C(C)C)C(C)C(C)(C)C | 203.267 | 53.3649 | 0.5222 | 4 | 2 | 26 | 78.92 | |
CC12CN1C=NOC1CC1S2(=O)=O | CC12CN1C=NOC1CC1S2(=O)=O | true | CC1(C)C2CC2CCCC2CC21C | O=S1(=O)C2CC2ON=CN2CC21 | 202.235 | 45.8008 | -0.4526 | 5 | 0 | 23 | 58.74 |
C=CC1OS(=O)(=O)C=CNC1C#N | C=CC1OS(=O)(=O)C=CNC1C#N | true | CCC1CCCC(C)(C)CC1CC | O=S1(=O)C=CNCCO1 | 200.219 | 45.6665 | -0.14602 | 5 | 1 | 21 | 79.19 |
CN1C(CC#C)C(=CNC1=S)C#C | C#CCC1C(C#C)=CNC(=S)N1C | false | CCCC1C(CC)CCC(C)C1C | S=C1NC=CCN1 | 190.271 | 57.6507 | 0.7153 | 1 | 1 | 23 | 15.27 |
NCC12OS(=O)(=O)C1C1CC2C1O | NCC12OS(=O)(=O)C1C1CC2C1O | true | CCC12CC(C)(C)C1C1CC2C1C | O=S1(=O)OC2C3CC(C3)C21 | 205.235 | 43.182 | -1.5769 | 5 | 2 | 24 | 89.62 |
CON=C1SC=C2CC(N)C(=O)N12 | CON=c1scc2n1C(=O)C(N)C2 | false | CCCC1CCC2CC(C)C(C)C12 | N=c1scc2n1C(=O)CC2 | 199.235 | 47.1869 | -0.4647 | 6 | 1 | 22 | 69.61 |
CC(CN=C1NC(C=O)=CS1)=NO | CC(CN=c1[nH]c(C=O)cs1)=NO | false | CCC(C)CCC1CCC(CC)C1 | N=c1[nH]ccs1 | 199.235 | 49.3827 | 0.6395 | 5 | 2 | 22 | 77.81 |
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