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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC(C=C)C#CCCS(O)(=O)=O | C=CC(C#CCCS(=O)(=O)O)CC | false | CCC(CC)CCCCC(C)(C)C | 202.275 | 52.7866 | 1.4799 | 2 | 1 | 27 | 54.37 | |
CN1CS(=O)(=O)C(O)(CC=C)C=N1 | C=CCC1(O)C=NN(C)CS1(=O)=O | false | CCCC1(C)CCC(C)CC1(C)C | O=S1(=O)CC=NNC1 | 204.251 | 49.8056 | -0.4454 | 5 | 1 | 25 | 69.97 |
CCC1=NNC2(C)C(CS2(=O)=O)C1 | CCC1=NNC2(C)C(C1)CS2(=O)=O | false | CCC1CCC2(C)C(C1)CC2(C)C | O=S1(=O)CC2CC=NNC21 | 202.279 | 51.1605 | 0.5065 | 4 | 1 | 27 | 58.53 |
O=CC1=NSC=C1C1CC1C1CO1 | O=Cc1nscc1C1CC1C1CO1 | false | CCC1CCCC1C1CC1C1CC1 | c1nscc1C1CC1C1CO1 | 195.243 | 48.0895 | 1.4579 | 4 | 0 | 22 | 42.49 |
O=S1(=O)CCCC2C3C4CC2C1C34 | O=S1(=O)CCCC2C3CC4C2C4C31 | false | CC1(C)CCCC2C3CC4C2C4C31 | O=S1(=O)CCCC2C3CC4C2C4C31 | 198.287 | 48.8758 | 1.0755 | 2 | 0 | 27 | 34.14 |
NC1(C=C)C(CO)CC2=C1SC=N2 | C=CC1(N)c2scnc2CC1CO | false | CCC1CC2CCCC2C1(C)CC | c1nc2c(s1)CCC2 | 196.275 | 52.4562 | 0.6477 | 4 | 2 | 25 | 59.14 |
NN=CCC1CS(=O)(=O)N2CCC12 | NN=CCC1CS(=O)(=O)N2CCC12 | true | CCCCC1CC(C)(C)C2CCC12 | O=S1(=O)CCC2CCN21 | 203.267 | 49.6842 | -0.6451 | 4 | 1 | 26 | 75.76 |
CC12CCC3N1C2(C)CNS3(=O)=O | CC12CCC3N1C2(C)CNS3(=O)=O | true | CC1(C)CCC2(C)C3C1CCC32C | O=S1(=O)NCC2C3CCC1N32 | 202.279 | 48.5935 | -0.1277 | 3 | 1 | 27 | 49.18 |
C=C1C(OC=CC1=O)C1=NC=NS1 | C=C1C(=O)C=COC1c1ncns1 | false | CC1CCCC(C2CCCC2)C1C | C=C1C(=O)C=COC1c1ncns1 | 194.215 | 47.022 | 1.2484 | 5 | 0 | 19 | 52.08 |
CCC(=CC)N1SC(N)=C(O)C1=N | CC=C(CC)n1sc(N)c(O)c1=N | false | CCC(CC)C1CC(C)C(C)C1C | N=c1ccs[nH]1 | 199.279 | 54.4789 | 1.58767 | 5 | 3 | 26 | 75.03 |
ClC1=CC(=N)C=NC(CC#N)=C1Cl | N#CCc1ncc(=N)cc(Cl)c1Cl | false | CCCC1CCC(C)CC(C)C1C | N=c1ccccnc1 | 214.055 | 49.4287 | 1.93395 | 3 | 1 | 18 | 60.53 |
NN=CC1CC2C(NS2(=O)=O)C1=C | C=C1C(C=NN)CC2C1NS2(=O)=O | false | CCCC1CC2C(CC2(C)C)C1C | C=C1CCC2C1NS2(=O)=O | 201.251 | 49.5579 | -0.8228 | 4 | 2 | 24 | 84.55 |
O=C1CS(=O)(=O)NC(CN2CC2)=N1 | O=C1CS(=O)(=O)NC(CN2CC2)=N1 | true | CC1CC(CC2CC2)CC(C)(C)C1 | O=C1CS(=O)(=O)NC(CN2CC2)=N1 | 203.223 | 45.8045 | -1.8399 | 4 | 1 | 22 | 78.61 |
ON=C1CCC(=N)N(O)S(=O)(=O)C1 | N=C1CCC(=NO)CS(=O)(=O)N1O | false | CCC1CCC(C)C(C)C(C)(C)C1 | N=C1CCC(=N)NS(=O)(=O)C1 | 207.211 | 43.5945 | -0.39133 | 6 | 3 | 22 | 114.05 |
NC(CC=C)C(O)C1=NC(=O)NS1 | C=CCC(N)C(O)c1nc(=O)[nH]s1 | false | CCCC(C)C(C)C1CCC(C)C1 | O=c1ncs[nH]1 | 201.251 | 50.4839 | -0.2318 | 5 | 3 | 24 | 92 |
CCC1(C)CC2CNS(=O)(=O)CC12 | CCC1(C)CC2CNS(=O)(=O)CC21 | false | CCC1(C)CC2CCC(C)(C)CC21 | O=S1(=O)CC2CCC2CN1 | 203.307 | 51.7845 | 0.9718 | 2 | 1 | 30 | 46.17 |
CCC1=C(COC)C=CC(O)=C1Cl | CCc1c(COC)ccc(O)c1Cl | false | CCCC1CCC(C)C(C)C1CC | c1ccccc1 | 200.665 | 53.2078 | 2.7544 | 2 | 1 | 26 | 29.46 |
C=C1C2CCC2CCS(=O)(=O)C1=O | C=C1C(=O)S(=O)(=O)CCC2CCC12 | false | CC1C2CCC2CCC(C)(C)C1C | C=C1C(=O)S(=O)(=O)CCC2CCC12 | 200.259 | 48.7648 | 0.9139 | 3 | 0 | 25 | 51.21 |
O=CS(=O)(=O)NC12CC1C(=O)C=C2 | O=CS(=O)(=O)NC12C=CC(=O)C1C2 | false | CCC(C)(C)CC12CCC(C)C1C2 | O=C1C=CC2CC12 | 201.203 | 43.791 | -1.0064 | 4 | 1 | 20 | 80.31 |
COC1=NN2CCOS(=O)(=O)C2C1 | COC1=NN2CCOS(=O)(=O)C2C1 | true | CCC1CC2CCCC(C)(C)C2C1 | O=S1(=O)OCCN2N=CCC21 | 206.223 | 44.4268 | -0.6619 | 6 | 0 | 23 | 68.2 |
CCC1C2NS(=O)(=O)C2C2OC12C | CCC1C2NS(=O)(=O)C2C2OC12C | true | CCC1C2CC(C)(C)C2C2CC12C | O=S1(=O)NC2CC3OC3C21 | 203.263 | 46.6905 | -0.1461 | 3 | 1 | 26 | 58.7 |
CNCC1=C2C(O)=C(O)C(S1)=C2Cl | CNCc1sc2c(Cl)c1C(O)=C2O | false | CCCC1CC2C(C)C(C)C1C2C | C1=Cc2cc1cs2 | 217.677 | 54.1643 | 2.3761 | 4 | 3 | 21 | 52.49 |
COCC1(O)CC1C1=CN=C(C)S1 | COCC1(O)CC1c1cnc(C)s1 | false | CCCC1(C)CC1C1CCC(C)C1 | c1ncc(C2CC2)s1 | 199.275 | 51.0348 | 1.31632 | 4 | 1 | 26 | 42.35 |
CC(C)(C)C1=C(OC(N)=N)C=CS1 | CC(C)(C)c1sccc1OC(=N)N | false | CC(C)CC1CCCC1C(C)(C)C | c1ccsc1 | 198.291 | 55.5611 | 2.31787 | 3 | 2 | 27 | 59.1 |
NC1COCC11NC2=C1NSC2=N | N=c1s[nH]c2c1NC21COCC1N | false | CC1CCC2C1CC21CCCC1C | N=c1s[nH]c2c1NC21CCOC1 | 198.251 | 48.6195 | -0.46603 | 5 | 4 | 23 | 86.92 |
NC(=S)N1CC(C1)C1CC(O1)C=C | C=CC1CC(C2CN(C(N)=S)C2)O1 | false | CCC1CC(C2CC(C(C)C)C2)C1 | C1CC(C2CNC2)O1 | 198.291 | 55.3234 | 0.5053 | 2 | 1 | 27 | 38.49 |
CS(=O)(=O)C12CCCC(O1)C(=C)O2 | C=C1OC2(S(C)(=O)=O)CCCC1O2 | false | CC1CC2(C(C)(C)C)CCCC1C2 | C=C1OC2CCCC1O2 | 204.247 | 46.5238 | 0.7978 | 4 | 0 | 25 | 52.6 |
NS(=O)(=O)N1CC1C=NOCCO | NS(=O)(=O)N1CC1C=NOCCO | true | CCCCCCC1CC1C(C)(C)C | C1CN1 | 209.227 | 45.131 | -2.1312 | 5 | 2 | 24 | 104.99 |
CC1NN=C2NC=C(S2)C#CC1=O | CC1NN=C2NC=C(C#CC1=O)S2 | false | CC1CCC2CCC(CCC1C)C2 | O=C1C#CC2=CNC(=NNC1)S2 | 193.231 | 51.6254 | -0.0006 | 5 | 2 | 20 | 53.49 |
CNS(=O)(=O)C1(C)COC1C#CC | CC#CC1OCC1(C)S(=O)(=O)NC | false | CCCC1CCC1(C)C(C)(C)CC | C1COC1 | 203.263 | 49.5745 | -0.2836 | 3 | 1 | 26 | 55.4 |
CC=CN1N=C2NCC=C2NC1=S | CC=CN1N=C2NCC=C2NC1=S | true | CCCC1CC2CCCC2CC1C | S=C1NN=C2NCC=C2N1 | 194.263 | 55.9074 | 0.5107 | 3 | 2 | 23 | 39.66 |
CN1C2CC1(C(=C)C2)S(=O)(=O)NN | C=C1CC2CC1(S(=O)(=O)NN)N2C | false | CCC(C)(C)C12CC(CC1C)C2C | C=C1CC2CC1N2 | 203.267 | 48.8989 | -0.8602 | 4 | 2 | 26 | 75.43 |
CCC(C)=CC(C)C1=COC(=O)S1 | CCC(C)=CC(C)c1coc(=O)s1 | false | CCC(C)CC(C)C1CCC(C)C1 | O=c1occs1 | 198.287 | 55.318 | 3.1611 | 3 | 0 | 27 | 30.21 |
CN(C=N)C1=CSC(=O)N1C1CC1 | CN(C=N)c1csc(=O)n1C1CC1 | false | CCC(C)C1CCC(C)C1C1CC1 | O=c1sccn1C1CC1 | 197.263 | 54.0367 | 1.28797 | 4 | 1 | 24 | 49.09 |
CCC(=CC)C=NN1SC(=N)N=C1 | CC=C(C=Nn1cnc(=N)s1)CC | false | CCC(CC)CCC1CCC(C)C1 | N=c1nc[nH]s1 | 196.279 | 53.8967 | 1.61427 | 5 | 1 | 25 | 54.03 |
CC1C(=O)OC=C1C1=CC=C(C)S1 | Cc1ccc(C2=COC(=O)C2C)s1 | false | CC1CCC(C2CCC(C)C2C)C1 | O=C1CC(c2cccs2)=CO1 | 194.255 | 52.289 | 2.59032 | 3 | 0 | 23 | 26.3 |
COCC(CO)C1=C(C)N=C(C)S1 | COCC(CO)c1sc(C)nc1C | false | CCCC(CC)C1CC(C)CC1C | c1cscn1 | 201.291 | 53.2908 | 1.48224 | 4 | 1 | 28 | 42.35 |
C=CC1=CN2C(NSC2=N1)=NC=O | C=Cc1cn2c(=NC=O)[nH]sc2n1 | false | CCCC1CCC2CC(CC)CC12 | N=c1[nH]sc2nccn12 | 194.219 | 49.1377 | 0.424 | 4 | 1 | 19 | 62.52 |
CN(C=O)N1C(=N)CC2=C1SN=C2 | CN(C=O)N1C(=N)Cc2cnsc21 | false | CCC(C)C1C(C)CC2CCCC21 | N=C1Cc2cnsc2N1 | 196.235 | 49.8507 | 0.48607 | 4 | 1 | 21 | 60.29 |
CC=CC(O)C#CC(C)S(C)(=O)=O | CC=CC(O)C#CC(C)S(C)(=O)=O | true | CCCC(C)CCC(C)C(C)(C)C | 202.275 | 52.9026 | 0.3599 | 3 | 1 | 27 | 54.37 | |
CC(=C)C1=NOC2=C1SC=C2C=O | C=C(C)c1noc2c(C=O)csc12 | false | CCC1CCC2C(C(C)C)CCC12 | c1cc2oncc2s1 | 193.227 | 51.9815 | 2.7349 | 4 | 0 | 20 | 43.1 |
CCOS(=O)(=O)CC1CS(=O)(=O)C1 | CCOS(=O)(=O)CC1CS(=O)(=O)C1 | true | CCCC(C)(C)CC1CC(C)(C)C1 | O=S1(=O)CCC1 | 228.291 | 47.5566 | -0.6027 | 5 | 0 | 25 | 77.51 |
O=CC1=CC=CN1NC1=NN=CS1 | O=Cc1cccn1Nc1nncs1 | false | CCC1CCCC1CC1CCCC1 | c1ccn(Nc2nncs2)c1 | 194.219 | 48.7492 | 1.0273 | 6 | 1 | 19 | 59.81 |
CC12CC1(C)C1CNC(=S)NN1C2 | CC12CN3NC(=S)NCC3C1(C)C2 | false | CC1CCC2C(C1)CC1(C)CC21C | S=C1NCC2C3CC3CN2N1 | 197.307 | 55.0614 | 0.4796 | 2 | 2 | 28 | 27.3 |
CCCC12NC1C(=C)CNS2(=O)=O | C=C1CNS(=O)(=O)C2(CCC)NC12 | false | CCCC12CC1C(C)CCC2(C)C | C=C1CNS(=O)(=O)C2NC12 | 202.279 | 50.6252 | -0.0562 | 3 | 2 | 27 | 68.11 |
CC1(C)NCC11CS(=O)(=O)C2CC12 | CC1(C)NCC12CS(=O)(=O)C1CC12 | false | CC1(C)CC2(CCC2(C)C)C2CC21 | O=S1(=O)CC2(CNC2)C2CC21 | 201.291 | 50.1965 | 0.1715 | 3 | 1 | 28 | 46.17 |
CS(=O)(=O)C(=CC=C)C1=CON=C1 | C=CC=C(c1cnoc1)S(C)(=O)=O | false | CCCC(C1CCCC1)C(C)(C)C | c1cnoc1 | 199.231 | 49.5208 | 1.2461 | 4 | 0 | 22 | 60.17 |
CC1CNC2(C=NNC2C)S1(=O)=O | CC1NN=CC12NCC(C)S2(=O)=O | false | CC1CCC2(CCCC2C)C1(C)C | O=S1(=O)CCNC12C=NNC2 | 203.267 | 50.2052 | -0.9333 | 5 | 2 | 26 | 70.56 |
CN1CC(C1)C(C)(NC(N)=S)C=C | C=CC(C)(NC(N)=S)C1CN(C)C1 | false | CCC(C)(CC(C)C)C1CC(C)C1 | C1CNC1 | 199.323 | 59.5101 | 0.3259 | 2 | 2 | 30 | 41.29 |
CC(CCC#N)C1=CN=C(S1)C=C | C=Cc1ncc(C(C)CCC#N)s1 | false | CCCCC(C)C1CCC(CC)C1 | c1cscn1 | 192.287 | 55.467 | 3.19338 | 3 | 0 | 25 | 36.68 |
CNC(=S)NC=C(NC=N)C(C)=C | C=C(C)C(=CNC(=S)NC)NC=N | false | CCCC(CCC(C)CC)C(C)C | 198.295 | 59.6098 | 0.69447 | 2 | 4 | 27 | 59.94 | |
CCN1N=CC(CC#C)ONC1=S | C#CCC1C=NN(CC)C(=S)NO1 | false | CCCC1CCC(C)C(CC)CC1 | S=C1NN=CCON1 | 197.263 | 54.9287 | 0.5057 | 3 | 1 | 24 | 36.86 |
CC(C=C)C1C2CNS(=O)(=O)C12N | C=CC(C)C1C2CNS(=O)(=O)C21N | false | CCC(C)C1C2CCC(C)(C)C21C | O=S1(=O)NCC2CC21 | 202.279 | 50.1819 | -0.3575 | 3 | 2 | 27 | 72.19 |
N=C1NCCC(C#C)C2=NSC=C12 | C#CC1CCNC(=N)c2csnc21 | false | CCC1CCCC(C)C2CCCC12 | N=C1NCCCc2nscc21 | 191.259 | 53.1364 | 1.17857 | 3 | 2 | 22 | 48.77 |
C1NC1C=COC=CC1=NSC=C1 | C(=Cc1ccsn1)OC=CC1CN1 | false | C(CCC1CCCC1)CCC1CC1 | C(=Cc1ccsn1)OC=CC1CN1 | 194.259 | 53.1637 | 1.6159 | 4 | 1 | 23 | 44.06 |
CC=C(CCC=O)S(=O)(=O)NC=C | C=CNS(=O)(=O)C(=CC)CCC=O | false | CCCCC(CC)C(C)(C)CCC | 203.263 | 51.3075 | 0.9322 | 3 | 1 | 26 | 63.24 | |
O=S1(=O)NC2CC3CC1N3C2C#N | N#CC1C2CC3CC(N31)S(=O)(=O)N2 | false | CCC1C2CC3CC(C31)C(C)(C)C2 | O=S1(=O)NC2CC3CC1N3C2 | 199.235 | 43.8935 | -1.01572 | 4 | 1 | 22 | 73.2 |
CS(=O)(=O)NC=CC1(N)CNC1=O | CS(=O)(=O)NC=CC1(N)CNC1=O | true | CC1CCC1(C)CCCC(C)(C)C | O=C1CCN1 | 205.239 | 47.0476 | -2.1234 | 4 | 3 | 24 | 101.29 |
CC1N2CC2CS(=O)(=O)N(O)C1=C | C=C1C(C)N2CC2CS(=O)(=O)N1O | false | CC1C(C)C(C)C(C)(C)CC2CC21 | C=C1CN2CC2CS(=O)(=O)N1 | 204.251 | 46.5083 | -0.3926 | 4 | 1 | 25 | 60.62 |
CCCC1(N)C(OC)=COS1(=O)=O | CCCC1(N)C(OC)=COS1(=O)=O | true | CCCC1(C)C(CC)CCC1(C)C | O=S1(=O)CC=CO1 | 207.251 | 46.9232 | 0.2893 | 5 | 1 | 26 | 78.62 |
CC(C)C#CC1=C(SC=N1)C1CO1 | CC(C)C#Cc1ncsc1C1CO1 | false | CC(C)CCC1CCCC1C1CC1 | c1ncc(C2CO2)s1 | 193.271 | 52.523 | 2.2219 | 3 | 0 | 24 | 25.42 |
CCC1(CO)NNS(=O)(=O)ON=C1 | CCC1(CO)C=NOS(=O)(=O)NN1 | false | CCC1(CC)CCCC(C)(C)CC1 | O=S1(=O)NNCC=NO1 | 209.227 | 44.876 | -1.5175 | 6 | 3 | 24 | 100.02 |
CC1C2CS(=O)(=O)C(C)=CC1(C)N2 | CC1=CC2(C)NC(CS1(=O)=O)C2C | false | CC1CC2(C)CC(CC1(C)C)C2C | O=S1(=O)C=CC2CC(C1)N2 | 201.291 | 52.0365 | 0.6852 | 3 | 1 | 28 | 46.17 |
CC(=CN1C=NC=N1)C1=NSC=C1 | CC(=Cn1cncn1)c1ccsn1 | false | CC(CC1CCCC1)C1CCCC1 | C(=Cn1cncn1)c1ccsn1 | 192.247 | 51.977 | 1.7526 | 5 | 0 | 21 | 43.6 |
NC1CCC2=C(COC1)SC(=N)N2 | N=c1[nH]c2c(s1)COCC(N)CC2 | false | CC1CCCC2CC(C)CC2CC1 | N=c1[nH]c2c(s1)COCCCC2 | 199.279 | 50.4768 | 0.34577 | 4 | 3 | 26 | 74.89 |
CC1NC(=S)NC1(CCN)CC=C | C=CCC1(CCN)NC(=S)NC1C | false | CCCC1(CCC)CC(C)CC1C | S=C1NCCN1 | 199.323 | 59.5478 | 0.5163 | 2 | 3 | 30 | 50.08 |
CC1CCCS(=O)(=O)C2C(C#N)N12 | CC1CCCS(=O)(=O)C2C(C#N)N12 | true | CCC1C2C(C)CCCC(C)(C)C12 | O=S1(=O)CCCCN2CC21 | 200.263 | 47.5108 | 0.11738 | 4 | 0 | 25 | 60.94 |
CNC(=N)NC1=CSC(C#N)=C1Cl | CNC(=N)Nc1csc(C#N)c1Cl | false | CCC(C)CC1CCC(CC)C1C | c1ccsc1 | 214.681 | 54.4531 | 1.83925 | 3 | 3 | 20 | 71.7 |
OC(CCC=C)CN1CCS1(=O)=O | C=CCCC(O)CN1CCS1(=O)=O | false | CCCCC(C)CC1CCC1(C)C | O=S1(=O)CCN1 | 205.279 | 50.7976 | -0.0411 | 3 | 1 | 28 | 57.61 |
CC1(NN=C(C1O)S(N)(=O)=O)C#C | C#CC1(C)NN=C(S(N)(=O)=O)C1O | false | CCC1(C)CCC(C(C)(C)C)C1C | C1=NNCC1 | 203.223 | 46.9227 | -2.0556 | 5 | 3 | 22 | 104.78 |
CC1C=CN(C(=C)C=NO)S1(=O)=O | C=C(C=NO)N1C=CC(C)S1(=O)=O | false | CCCC(C)C1CCC(C)C1(C)C | O=S1(=O)CC=CN1 | 202.235 | 48.7793 | 0.5077 | 4 | 1 | 23 | 69.97 |
NCC1=C(O)C2=NN=CC=CN2S1 | NCC1=C(O)C2=NN=CC=CN2S1 | true | CCC1CC2CCCCCC2C1C | C1=CN2SC=CC2=NN=C1 | 196.235 | 53.2062 | 0.5901 | 6 | 2 | 21 | 74.21 |
N=C1N2CC2C2=C(SC(=O)N12)C=O | N=C1N2CC2c2c(C=O)sc(=O)n21 | false | CCC1CC(C)C2C(C)C3CC3C12 | N=C1N2CC2c2csc(=O)n21 | 195.203 | 46.5382 | -0.12453 | 5 | 1 | 18 | 65.93 |
NC1CC2C3CN3S(=O)(=O)C=CC12 | NC1CC2C1C=CS(=O)(=O)N1CC21 | false | CC1CC2C1CCC(C)(C)C1CC21 | O=S1(=O)C=CC2CCC2C2CN21 | 200.263 | 48.1262 | -0.5089 | 3 | 1 | 25 | 63.17 |
CNC1=CSC2=C1CC(COC)N2 | CNc1csc2c1CC(COC)N2 | false | CCCC1CC2CCC(CC)C2C1 | c1cc2c(s1)NCC2 | 198.291 | 56.8564 | 1.7728 | 4 | 2 | 27 | 33.29 |
CNS(=O)(=O)C1ON=CCNC1=O | CNS(=O)(=O)C1ON=CCNC1=O | true | CCC(C)(C)C1CCCCCC1C | O=C1CON=CCN1 | 207.211 | 44.3542 | -2.0061 | 5 | 2 | 22 | 96.86 |
CN1CC(C)(CO)S(=O)(=O)NC1=O | CN1CC(C)(CO)S(=O)(=O)NC1=O | true | CCC1(C)CC(C)C(C)CC1(C)C | O=C1NCCS(=O)(=O)N1 | 208.239 | 45.5723 | -1.2778 | 4 | 2 | 25 | 86.71 |
CC1(N)CCONS(=O)(=O)CC1=C | C=C1CS(=O)(=O)NOCCC1(C)N | false | CC1CC(C)(C)CCCCC1(C)C | C=C1CCCONS(=O)(=O)C1 | 206.267 | 49.2239 | -0.4853 | 4 | 2 | 27 | 81.42 |
OCC1=C2CCC2=C(S1)C1CCO1 | OCc1sc(C2CCO2)c2c1CC2 | false | CCC1CC(C2CCC2)C2CCC12 | c1sc(C2CCO2)c2c1CC2 | 196.271 | 50.9598 | 1.8004 | 3 | 1 | 25 | 29.46 |
ON(C=C)C(=N)C#CC1=CSC=C1 | C=CN(O)C(=N)C#Cc1ccsc1 | false | CCC(C)C(C)CCC1CCCC1 | c1ccsc1 | 192.243 | 52.7462 | 1.91157 | 3 | 2 | 21 | 47.32 |
CC(=C)C1(C)C2NC(=S)NOC12C | C=C(C)C1(C)C2NC(=S)NOC21C | false | CC1CCC2(C)C(C1)C2(C)C(C)C | S=C1NOC2CC2N1 | 198.291 | 55.0684 | 1.119 | 2 | 2 | 27 | 33.29 |
CCC1=C2CN=CN2C(OC)=C1Cl | CCc1c(Cl)c(OC)n2c1CN=C2 | false | CCC1C(C)C(CC)C2CCCC12 | C1=NCc2cccn21 | 198.653 | 52.966 | 2.1025 | 3 | 0 | 24 | 26.52 |
O=C1SC2=NN1NCCCC=CC2 | O=c1sc2nn1NCCCC=CC2 | false | CC1CC2CCCCCCCC1C2 | O=c1sc2nn1NCCCC=CC2 | 197.263 | 52.6797 | 0.7408 | 5 | 1 | 24 | 46.92 |
CCCCC1=C(COC)SC(C)=C1 | CCCCc1cc(C)sc1COC | false | CCCCC1CC(C)CC1CCC | c1ccsc1 | 198.331 | 58.381 | 3.54552 | 2 | 0 | 31 | 9.23 |
CC1CC(N1C=O)C1=C(O)C=NS1 | CC1CC(c2sncc2O)N1C=O | false | CCC1C(C)CC1C1CCCC1C | c1cc(C2CCN2)sn1 | 198.247 | 48.5018 | 1.1404 | 4 | 1 | 23 | 53.43 |
CC1=C(C)C(=O)OCC1S(N)(=O)=O | CC1=C(C)C(S(N)(=O)=O)COC1=O | false | CC1CCC(C(C)(C)C)C(C)C1C | O=C1C=CCCO1 | 205.235 | 46.2282 | -0.4633 | 4 | 1 | 24 | 86.46 |
CC(=C)CCN=C1C=NSN1N=C | C=Nn1sncc1=NCCC(=C)C | false | CCC1CCCC1CCCC(C)C | N=c1cns[nH]1 | 196.279 | 54.912 | 1.2752 | 5 | 0 | 25 | 42.54 |
C=CC=C1CCOC=CS(=O)(=O)N1 | C=CC=C1CCOC=CS(=O)(=O)N1 | true | CCCC1CCCCCC(C)(C)C1 | C=C1CCOC=CS(=O)(=O)N1 | 201.247 | 50.0445 | 0.8672 | 3 | 1 | 24 | 55.4 |
O=C1C2=C(CN3CCC23)OS1(=O)=O | O=C1C2=C(CN3CCC23)OS1(=O)=O | true | CC1C2C(CC3CCC32)CC1(C)C | O=C1C2=C(CN3CCC23)OS1(=O)=O | 201.203 | 42.0158 | -0.785 | 5 | 0 | 20 | 63.68 |
C1C2C3C=CC1N(C23)C1=CN=CS1 | C1=CC2CC3C1C3N2c1cncs1 | false | C1CCC(C2C3CCC4C(C3)C42)C1 | C1=CC2CC3C1C3N2c1cncs1 | 190.271 | 52.906 | 1.9062 | 3 | 0 | 23 | 16.13 |
ClC1=CON=C1N1CCC(C=C)=C1 | C=CC1=CN(c2nocc2Cl)CC1 | false | CCC1CCC(C2CCCC2C)C1 | C1=CN(c2ccon2)CC1 | 196.637 | 51.756 | 2.608 | 3 | 0 | 22 | 29.27 |
O=C1NC(=NS1)C12CC1C1NC1C2 | O=c1[nH]c(C23CC4NC4C2C3)ns1 | false | CC1CCC(C23CC4CC4C2C3)C1 | O=c1[nH]c(C23CC4NC4C2C3)ns1 | 195.247 | 47.8484 | -0.1668 | 4 | 2 | 22 | 67.69 |
CCN(NC(=S)N(C)C)C(=O)CC | CCC(=O)N(CC)NC(=S)N(C)C | false | CCC(C)C(CC)CC(C)C(C)C | 203.311 | 57.0987 | 0.596 | 2 | 1 | 30 | 35.58 | |
CNCC1C(CC(O)S1(=O)=O)NC | CNCC1C(NC)CC(O)S1(=O)=O | false | CCCC1C(CC)CC(C)C1(C)C | O=S1(=O)CCCC1 | 208.283 | 50.106 | -1.7007 | 5 | 3 | 29 | 78.43 |
CC#CC1=C(CCC=NO)SC=N1 | CC#Cc1ncsc1CCC=NO | false | CCCCCC1CCCC1CCC | c1cscn1 | 194.259 | 53.2655 | 1.9071 | 4 | 1 | 23 | 45.48 |
CCC12OC(C3NC13)S(=O)(=O)C2C | CCC12OC(C3NC31)S(=O)(=O)C2C | false | CCC12CC(C3CC31)C(C)(C)C2C | O=S1(=O)CC2OC1C1NC21 | 203.263 | 46.9885 | -0.3512 | 4 | 1 | 26 | 65.31 |
CN1C=C(Cl)C(O)=C1C1(CO)CC1 | Cn1cc(Cl)c(O)c1C1(CO)CC1 | false | CCC1(C2C(C)CC(C)C2C)CC1 | c1c[nH]c(C2CC2)c1 | 201.653 | 50.0856 | 1.408 | 3 | 2 | 25 | 45.39 |
NC(=S)N1NS(=O)(=O)C(C#C)C1=C | C#CC1C(=C)N(C(N)=S)NS1(=O)=O | false | CCC1C(C)C(C(C)C)CC1(C)C | C=C1CS(=O)(=O)NN1 | 217.275 | 52.4409 | -1.1045 | 3 | 2 | 20 | 75.43 |
CNC1CC2(C1)OC1CC2S1(=O)=O | CNC1CC2(C1)OC1CC2S1(=O)=O | true | CCC1CC2(C1)CC1CC2C1(C)C | O=S1(=O)C2CC1C1(CCC1)O2 | 203.263 | 47.0105 | -0.3496 | 4 | 1 | 26 | 55.4 |
COC1=CS(=O)(=O)ON=CC1(C)N | COC1=CS(=O)(=O)ON=CC1(C)N | true | CCC1CC(C)(C)CCCC1(C)C | O=S1(=O)C=CCC=NO1 | 206.223 | 46.1812 | -0.4626 | 6 | 1 | 23 | 90.98 |
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