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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C1NC1C1=C(C=CS1)N1N=CC=N1 | c1cnn(-c2ccsc2C2CN2)n1 | false | C1CCC(C2CCCC2C2CC2)C1 | c1cnn(-c2ccsc2C2CN2)n1 | 192.247 | 49.9797 | 0.9731 | 5 | 1 | 21 | 52.65 |
CC(=O)COC=C1CNNC(=S)N1 | CC(=O)COC=C1CNNC(=S)N1 | true | CC(C)CCCC1CCCC(C)C1 | C=C1CNNC(=S)N1 | 201.251 | 51.5881 | -0.5843 | 4 | 3 | 24 | 62.39 |
CC12C(CC=C1NC(N)=S)OC2=O | CC12C(=O)OC1CC=C2NC(N)=S | false | CC(C)CC1CCC2CC(C)C12C | O=C1OC2CC=CC12 | 198.247 | 50.6081 | 0.0389 | 3 | 2 | 23 | 64.35 |
OC1=C(C=CC=C)C=C(CC=C)S1 | C=CC=Cc1cc(CC=C)sc1O | false | CCCCC1CC(CCC)CC1C | c1ccsc1 | 192.283 | 59.1158 | 3.3814 | 2 | 1 | 25 | 20.23 |
O=S1(=O)C2NC1C(C#N)C1NCC21 | N#CC1C2NCC2C2NC1S2(=O)=O | false | CCC1C2CCC2C2CC1C2(C)C | O=S1(=O)C2CC3NCC3C1N2 | 199.235 | 44.0152 | -1.60202 | 5 | 2 | 22 | 81.99 |
NC(=S)NC1C=CCC(C#C)C1O | C#CC1CC=CC(NC(N)=S)C1O | false | CCC1CCCC(CC(C)C)C1C | C1=CCCCC1 | 196.275 | 55.7959 | -0.2416 | 2 | 3 | 25 | 58.28 |
C=CC1=C2N(SN=C2C#N)C(=N)S1 | C=Cc1sc(=N)n2snc(C#N)c12 | false | CCC1CCC2C(C)CC(CC)C12 | N=c1scc2cnsn12 | 208.271 | 51.6067 | 1.45145 | 6 | 1 | 17 | 64.94 |
COC12CC3C(C1)C3(O)CS2(=O)=O | COC12CC3C(C1)C3(O)CS2(=O)=O | true | CCC12CC3C(C1)C3(C)CC2(C)C | O=S1(=O)CC2C3CC1CC32 | 204.247 | 44.6906 | -0.4716 | 4 | 1 | 25 | 63.6 |
OC(CC#C)C(O)C1=CC(=O)NS1 | C#CCC(O)C(O)c1cc(=O)[nH]s1 | false | CCCC(C)C(C)C1CCC(C)C1 | O=c1ccs[nH]1 | 199.231 | 49.3563 | -0.146 | 4 | 3 | 22 | 73.32 |
O=CC#CC1CC2=C(CO1)SN=C2 | O=CC#CC1Cc2cnsc2CO1 | false | CCCCC1CCC2CCCC2C1 | c1nsc2c1CCOC2 | 193.227 | 48.235 | 0.7867 | 4 | 0 | 20 | 39.19 |
N=C1SN(C=N1)C(CC=O)CC#C | C#CCC(CC=O)n1cnc(=N)s1 | false | CCCC(CCC)C1CCC(C)C1 | N=c1nc[nH]s1 | 195.247 | 49.1267 | 0.57747 | 5 | 1 | 22 | 58.74 |
CCC1CS(=O)(=O)C(C)=C1C1CN1 | CCC1CS(=O)(=O)C(C)=C1C1CN1 | true | CCC1CC(C)(C)C(C)C1C1CC1 | O=S1(=O)C=C(C2CN2)CC1 | 201.291 | 52.0585 | 0.6868 | 3 | 1 | 28 | 56.08 |
CC1C(C)(O)C11ONS(=O)(=O)C1N | CC1C(C)(O)C12ONS(=O)(=O)C2N | false | CC1C(C)(C)CCC12C(C)C2(C)C | O=S1(=O)CC2(CC2)ON1 | 208.239 | 43.6347 | -1.7247 | 5 | 3 | 25 | 101.65 |
CCC(=O)C1=NSC(=C1)C1CNC1 | CCC(=O)c1cc(C2CNC2)sn1 | false | CCC(C)C1CCC(C2CCC2)C1 | c1cc(C2CNC2)sn1 | 196.275 | 52.3462 | 1.4226 | 4 | 1 | 25 | 41.99 |
OCC(=O)NC1=CSC2=C1COC2 | O=C(CO)Nc1csc2c1COC2 | false | CCC(C)CC1CCC2CCCC21 | c1cc2c(s1)COC2 | 199.231 | 48.5275 | 0.7091 | 4 | 2 | 22 | 58.56 |
OC1=C(NC2=C(O)C=CS2)C=CO1 | Oc1ccsc1Nc1ccoc1O | false | CC1CCCC1CC1CCCC1C | c1csc(Nc2ccoc2)c1 | 197.215 | 49.6393 | 2.4959 | 5 | 3 | 20 | 65.63 |
NN1C2CC(ONC1=S)C2N1CC1 | NN1C(=S)NOC2CC1C2N1CC1 | false | CC1CCC2CC(C1C)C2C1CC1 | S=C1NOC2CC(N1)C2N1CC1 | 200.267 | 50.3991 | -1.1931 | 4 | 2 | 25 | 53.53 |
NC(C#C)C(=C)ON1C=C(Cl)C=N1 | C#CC(N)C(=C)On1cc(Cl)cn1 | false | CCC(C)C(C)CC1CCC(C)C1 | c1cn[nH]c1 | 197.625 | 49.7654 | 0.4393 | 4 | 1 | 21 | 53.07 |
CNCC1C(C)CN1C(=S)NOC | CNCC1C(C)CN1C(=S)NOC | true | CCCC(C)C1CC(C)C1CCC | C1CNC1 | 203.311 | 56.3274 | -0.038 | 3 | 2 | 30 | 36.53 |
CNC(CC=C)C=NOS(C)(=O)=O | C=CCC(C=NOS(C)(=O)=O)NC | false | CCCC(CC)CCCC(C)(C)C | 206.267 | 52.0825 | 0.1125 | 5 | 1 | 27 | 67.76 | |
CC(O)C1=C2C(CN2C(=O)S1)C=C | C=CC1Cn2c1c(C(C)O)sc2=O | false | CCC1CC2C(C)CC(C(C)C)C12 | O=c1scc2n1CC2 | 197.259 | 52.1508 | 1.2463 | 4 | 1 | 24 | 42.23 |
CN(CC=C)C1=C2C=CSN2N=N1 | C=CCN(C)c1nnn2sccc12 | false | CCCC(C)C1CCC2CCCC21 | c1cc2cnnn2s1 | 194.263 | 54.331 | 1.413 | 5 | 0 | 23 | 33.43 |
ON1CC2NC2C(NC1=S)C1CN1 | ON1CC2NC2C(C2CN2)NC1=S | false | CC1CC2CC2C(C2CC2)CC1C | S=C1NCC2NC2C(C2CN2)N1 | 200.267 | 50.5166 | -1.7535 | 4 | 4 | 25 | 79.38 |
OC1C2C3=NSN=C3C=CC12C=C | C=CC12C=Cc3nsnc3C1C2O | false | CCC12CCC3CCCC3C1C2C | C1=CC2CC2c2nsnc21 | 192.243 | 50.3208 | 1.1954 | 4 | 1 | 21 | 46.01 |
ONC(=S)NC1=NCC(=C)C2CN12 | C=C1CN=C(NC(=S)NO)N2CC12 | false | CCC(C)CC1CCC(C)C2CC12 | C=C1CN=CN2CC12 | 198.251 | 52.5919 | -0.5503 | 4 | 3 | 23 | 59.66 |
CC=CC1C=CCNS(=O)(=O)C=C1 | CC=CC1C=CCNS(=O)(=O)C=C1 | true | CCCC1CCCCC(C)(C)CC1 | O=S1(=O)C=CCC=CCN1 | 199.275 | 53.5065 | 1.1816 | 2 | 1 | 26 | 46.17 |
CC1CN2C(C)=C(CN)C(Cl)=C2N1 | Cc1c(CN)c(Cl)c2n1CC(C)N2 | false | CCC1C(C)C2CC(C)CC2C1C | c1cc2n(c1)CCN2 | 199.685 | 55.1551 | 1.72262 | 3 | 2 | 27 | 42.98 |
CN(C)C(=O)NC(=S)NOCC#C | C#CCONC(=S)NC(=O)N(C)C | false | CCCCCC(C)CC(C)C(C)C | 201.251 | 52.7374 | -0.3031 | 3 | 2 | 24 | 53.6 | |
O=S1(=O)C2CC3C(C2)=NOC13C#N | N#CC12ON=C3CC(CC31)S2(=O)=O | false | CCC12CCC3CC(CC31)C2(C)C | O=S1(=O)C2CC3=NOC1C3C2 | 198.203 | 42.2958 | -0.20052 | 5 | 0 | 19 | 79.52 |
CC1C(=C)C(OS1(=O)=O)C1CCO1 | C=C1C(C2CCO2)OS(=O)(=O)C1C | false | CC1C(C2CCC2)CC(C)(C)C1C | C=C1CS(=O)(=O)OC1C1CCO1 | 204.247 | 46.7518 | 0.4486 | 4 | 0 | 25 | 52.6 |
OCC=CC1=C2NC(=O)OC2=CS1 | O=c1[nH]c2c(C=CCO)scc2o1 | false | CCCCC1CCC2CC(C)CC12 | O=c1[nH]c2cscc2o1 | 197.215 | 50.8315 | 1.1881 | 4 | 2 | 20 | 66.23 |
COC1(CNC2=C1C=C(O)S2)C=C | C=CC1(OC)CNc2sc(O)cc21 | false | CCC1(CC)CCC2CC(C)CC21 | c1cc2c(s1)NCC2 | 197.259 | 53.3575 | 1.9069 | 4 | 2 | 24 | 41.49 |
CNCC1=C2COC=NN2C(=O)S1 | CNCc1sc(=O)n2c1COC=N2 | false | CCCC1CC(C)C2CCCCC12 | O=c1scc2n1N=COC2 | 199.235 | 50.0217 | -0.0492 | 6 | 1 | 22 | 55.62 |
CC(=C)OCC1=NSC2=C1NC=C2 | C=C(C)OCc1nsc2cc[nH]c12 | false | CC(C)CCC1CCC2CCCC21 | c1cc2sncc2[nH]1 | 194.259 | 53.5737 | 2.6746 | 3 | 1 | 23 | 37.91 |
CNC1=NCC(O1)C1=C(C)SN=C1 | CNC1=NCC(c2cnsc2C)O1 | false | CCC1CCC(C2CCCC2C)C1 | C1=NCC(c2cnsc2)O1 | 197.263 | 52.0387 | 1.09822 | 5 | 1 | 24 | 46.51 |
COCC1C=CC(=C1)S(=O)(=O)C#N | COCC1C=CC(S(=O)(=O)C#N)=C1 | false | CCCC1CCC(C(C)(C)CC)C1 | C1=CCC=C1 | 199.231 | 47.1218 | 0.59858 | 4 | 0 | 22 | 67.16 |
CN(CC(C)(O)C1=CC=CS1)C=N | CN(C=N)CC(C)(O)c1cccs1 | false | CCC(C)CC(C)(C)C1CCCC1 | c1ccsc1 | 198.291 | 55.3035 | 1.49447 | 3 | 2 | 27 | 47.32 |
CN(N=C(C)C#N)C1CS(=O)(=O)C1 | CC(C#N)=NN(C)C1CS(=O)(=O)C1 | false | CCC(C)CC(C)C1CC(C)(C)C1 | O=S1(=O)CCC1 | 201.251 | 48.9268 | -0.38532 | 5 | 0 | 24 | 73.53 |
COCCC(C#C)C1=CSC(=O)N1 | C#CC(CCOC)c1csc(=O)[nH]1 | false | CCCCC(CC)C1CCC(C)C1 | O=c1[nH]ccs1 | 197.259 | 53.0067 | 1.1897 | 3 | 1 | 24 | 42.09 |
CCC1C=NOC2C1C=CS2(=O)=O | CCC1C=NOC2C1C=CS2(=O)=O | true | CCC1CCCC2C1CCC2(C)C | O=S1(=O)C=CC2CC=NOC21 | 201.247 | 48.6958 | 0.913 | 4 | 0 | 24 | 55.73 |
N#CC1C2=C(C=CS2)C2=C1C=NO2 | N#CC1c2cnoc2-c2ccsc21 | false | CCC1C2CCCC2C2CCCC12 | c1cc2c(s1)Cc1cnoc1-2 | 188.211 | 47.272 | 2.37198 | 4 | 0 | 17 | 49.82 |
ON1C=CC2(CCO2)C(=C)S1(=O)=O | C=C1C2(C=CN(O)S1(=O)=O)CCO2 | false | CC1CCC2(CCC2)C(C)C1(C)C | C=C1C2(C=CNS1(=O)=O)CCO2 | 203.219 | 44.1253 | 0.2075 | 4 | 1 | 22 | 66.84 |
CC(OC=O)C(C1CO1)S(C)(=O)=O | CC(OC=O)C(C1CO1)S(C)(=O)=O | true | CCCC(C)C(C1CC1)C(C)(C)C | C1CO1 | 208.235 | 44.9828 | -0.6401 | 5 | 0 | 25 | 72.97 |
N=C1NCC2=CNC(=S)NC12C#N | N#CC12NC(=S)NC=C1CNC2=N | false | CCC12CC(C)CCC1CCC2C | N=C1NCC2=CNC(=S)NC12 | 193.235 | 51.0258 | -0.80915 | 3 | 4 | 20 | 83.73 |
CC1=C2NCS(=O)(=O)C(=C)C2=CS1 | C=C1c2csc(C)c2NCS1(=O)=O | false | CC1CCC2C1CCC(C)(C)C2C | C=C1c2cscc2NCS1(=O)=O | 215.299 | 55.4995 | 1.82502 | 4 | 1 | 22 | 46.17 |
CCC=C1CC2(CC2)NNC(=S)N1 | CCC=C1CC2(CC2)NNC(=S)N1 | true | CCCC1CC(C)CCC2(CC2)C1 | C=C1CC2(CC2)NNC(=S)N1 | 197.307 | 56.9611 | 1.1853 | 2 | 3 | 28 | 36.09 |
O1C=CC2=C1SC(=C2)N1C=CC=N1 | c1cnn(-c2cc3ccoc3s2)c1 | false | C1CCC(C2CC3CCCC3C2)C1 | c1cnn(-c2cc3ccoc3s2)c1 | 190.227 | 51.213 | 2.68 | 4 | 0 | 19 | 30.96 |
ONC1=NSC2=C1NCC2C1CC1 | ONc1nsc2c1NCC2C1CC1 | false | CCC1CCC2C1CCC2C1CC1 | c1nsc2c1NCC2C1CC1 | 197.263 | 51.4779 | 1.8633 | 5 | 3 | 24 | 57.18 |
CC=CC1=CSC=C1N1CC(N)C1 | CC=Cc1cscc1N1CC(N)C1 | false | CCCC1CCCC1C1CC(C)C1 | c1cc(N2CCC2)cs1 | 194.303 | 59.2154 | 1.9285 | 3 | 1 | 27 | 29.26 |
ON=C1SC2=C(S1)C(=C)C=CC2=C | C=c1ccc(=C)c2sc(=NO)sc12 | false | CCC1CC2C(C)CCC(C)C2C1 | C=c1ccc(=C)c2sc(=N)sc12 | 209.295 | 57.3455 | 1.0733 | 4 | 1 | 20 | 32.59 |
OC1CNN(CC#C)C(=S)NC1=N | C#CCN1NCC(O)C(=N)NC1=S | false | CCCC1CCC(C)C(C)CC1C | N=C1CCNNC(=S)N1 | 198.251 | 53.0089 | -1.34753 | 4 | 4 | 23 | 71.38 |
CC(O)C1=C(N)N(C(C)=N)C(=O)S1 | CC(=N)n1c(N)c(C(C)O)sc1=O | false | CC(C)C1CC(C)C(C(C)C)C1C | O=c1[nH]ccs1 | 201.251 | 52.4239 | 0.39057 | 6 | 3 | 24 | 92.1 |
ON=C1NC2CC2(N1)S(=O)(=O)C=C | C=CS(=O)(=O)C12CC1NC(=NO)N2 | false | CCC1CC2CC2(C(C)(C)CC)C1 | N=C1NC2CC2N1 | 203.223 | 45.7457 | -1.0487 | 4 | 3 | 22 | 90.79 |
CC1OC2=C(NC1(C)C)C=C(C)S2 | Cc1cc2c(s1)OC(C)C(C)(C)N2 | false | CC1CC2CC(C)C(C)(C)CC2C1 | c1cc2c(s1)OCCN2 | 197.303 | 56.8477 | 3.02792 | 3 | 1 | 28 | 21.26 |
C=COC1=CC(CCS1(=O)=O)C#N | C=COC1=CC(C#N)CCS1(=O)=O | false | CCCC1CC(CC)CCC1(C)C | O=S1(=O)C=CCCC1 | 199.231 | 46.8718 | 0.94618 | 4 | 0 | 22 | 67.16 |
OC1(C#C)C2CC1C1=CSC(=N)N21 | C#CC1(O)C2CC1n1c2csc1=N | false | CCC1(C)C2CC1C1C(C)CCC12 | N=c1scc2n1C1CC2C1 | 192.243 | 48.3415 | 0.43537 | 4 | 2 | 21 | 49.01 |
CC1C=COS(=O)(=O)C1(O)CC#C | C#CCC1(O)C(C)C=COS1(=O)=O | false | CCCC1(C)C(C)CCCC1(C)C | O=S1(=O)CCC=CO1 | 202.231 | 46.7086 | 0.2081 | 4 | 1 | 23 | 63.6 |
CNCCC1=NC(C#N)=C(CO)S1 | CNCCc1nc(C#N)c(CO)s1 | false | CCCCC1CC(CC)C(CC)C1 | c1cscn1 | 197.263 | 50.3825 | 0.26898 | 5 | 2 | 24 | 68.94 |
NC1=NN=C(CC(O)(C#C)C#C)S1 | C#CC(O)(C#C)Cc1nnc(N)s1 | false | CCC(C)(CC)CC1CCC(C)C1 | c1nncs1 | 193.231 | 50.6412 | -0.3397 | 5 | 2 | 20 | 72.03 |
CN1C2=CCC3CC23CN(O)C1=S | CN1C(=S)N(O)CC23CC2CC=C13 | false | CC1CC23CC2CCC3C(C)C1C | S=C1NCC23CC2CC=C3N1 | 196.275 | 52.0935 | 1.2018 | 2 | 1 | 25 | 26.71 |
CC12CC3CC1(C)C(C2O)S3(=O)=O | CC12CC3CC1(C)C(C2O)S3(=O)=O | true | CC1C2C(C)(C)C3CC1(C)C2(C)C3 | O=S1(=O)C2CC3CC1C3C2 | 202.275 | 47.9506 | 0.3329 | 3 | 1 | 27 | 54.37 |
NC1=CC(CCO)=C2SN=CC2=N1 | Nc1cc(CCO)c2sncc2n1 | false | CCCC1CC(C)CC2CCCC12 | c1cnc2cnsc2c1 | 195.247 | 52.6172 | 0.8083 | 5 | 2 | 22 | 72.03 |
CCCC=C1NS(=O)(=O)CC(C)=C1 | CCCC=C1C=C(C)CS(=O)(=O)N1 | false | CCCCC1CC(C)CC(C)(C)C1 | C=C1C=CCS(=O)(=O)N1 | 201.291 | 53.6705 | 1.5497 | 2 | 1 | 28 | 46.17 |
CC(C=CNS(C)(=O)=O)C(=C)C=O | C=C(C=O)C(C)C=CNS(C)(=O)=O | false | CCC(C)C(C)CCCC(C)(C)C | 203.263 | 51.4875 | 0.4405 | 3 | 1 | 26 | 63.24 | |
CCON=CN(CC)S(=O)(=O)CO | CCON=CN(CC)S(=O)(=O)CO | true | CCCCCC(CC)C(C)(C)CC | 210.255 | 48.5036 | -0.4323 | 5 | 1 | 27 | 79.2 | |
NNC(=S)N1C(=N)CC=CC11CC1 | N=C1CC=CC2(CC2)N1C(=S)NN | false | CCC(C)C1C(C)CCCC12CC2 | N=C1CC=CC2(CC2)N1 | 196.279 | 55.2088 | 0.50637 | 3 | 3 | 25 | 65.14 |
O=S1(=O)CCC2NCC2CN2CC12 | O=S1(=O)CCC2NCC2CN2CC21 | false | CC1(C)CCC2CCC2CC2CC21 | O=S1(=O)CCC2NCC2CN2CC21 | 202.279 | 49.0455 | -0.9654 | 4 | 1 | 27 | 49.18 |
CC(C)C1(C)CNN(C)C(=S)N1O | CC(C)C1(C)CNN(C)C(=S)N1O | true | CC1CCC(C)(C(C)C)C(C)C1C | S=C1NCCNN1 | 203.311 | 55.2322 | 0.8272 | 3 | 2 | 30 | 38.74 |
CC(C)(O)CCN1SC(=N)NC1=O | CC(C)(O)CCn1sc(=N)[nH]c1=O | false | CC1CC(C)C(CCC(C)(C)C)C1 | N=c1[nH]c(=O)[nH]s1 | 203.267 | 49.6992 | -0.12163 | 5 | 3 | 26 | 81.87 |
COC1=C(C=C(S1)C=C)N(N)C=O | C=Cc1cc(N(N)C=O)c(OC)s1 | false | CCC1CC(CC)C(C(C)CC)C1 | c1ccsc1 | 198.247 | 53.6924 | 1.2362 | 4 | 1 | 23 | 55.56 |
CCN(C)C(=S)NC(=O)C(O)C=O | CCN(C)C(=S)NC(=O)C(O)C=O | true | CCC(C)C(C)CC(C)C(C)CC | 204.251 | 51.1155 | -1.101 | 4 | 2 | 25 | 69.64 | |
CNC1=CC(=O)NCCS(=O)(=O)N1 | CNC1=CC(=O)NCCS(=O)(=O)N1 | true | CCC1CC(C)CCCC(C)(C)C1 | O=C1C=CNS(=O)(=O)CCN1 | 205.239 | 47.0749 | -1.9036 | 4 | 3 | 24 | 87.3 |
CC1=NC(CCO)C2=C(N1)N=NS2 | CC1=NC(CCO)c2snnc2N1 | false | CCCC1CC(C)CC2CCCC12 | C1=NCc2snnc2N1 | 198.251 | 51.0845 | 0.8055 | 6 | 2 | 23 | 70.4 |
N=CN1CCC2C1=CC1=NSN=C21 | N=CN1CCC2C1=Cc1nsnc12 | false | CCC1CCC2C3CCCC3CC12 | C1=C2NCCC2c2nsnc21 | 192.247 | 50.7337 | 1.28897 | 4 | 1 | 21 | 52.87 |
O=S(=O)(C#C)N1OCC2=C1CC=C2 | C#CS(=O)(=O)N1OCC2=C1CC=C2 | false | CCC(C)(C)C1CCC2CCCC21 | C1=CC2=C(C1)NOC2 | 197.215 | 46.3268 | 0.3681 | 3 | 0 | 20 | 46.61 |
C=C1OC2=NN(NCC#C1)SC2=O | C=C1C#CCNn2nc(c(=O)s2)O1 | false | CC1CCCCC2CC(C)C(C1)C2 | C=C1C#CCNn2nc(c(=O)s2)O1 | 195.203 | 48.1457 | -0.2422 | 6 | 1 | 18 | 56.15 |
CS(=O)(=O)C1C=CC2N=CN(O)C12 | CS(=O)(=O)C1C=CC2N=CN(O)C21 | false | CC1CCC2CCC(C(C)(C)C)C12 | C1=CC2N=CNC2C1 | 202.235 | 47.4653 | -0.5603 | 5 | 1 | 23 | 69.97 |
CC1OCCC11OS(=O)(=O)NC=C1 | CC1OCCC12C=CNS(=O)(=O)O2 | false | CC1CCCC12CCCC(C)(C)C2 | O=S1(=O)NC=CC2(CCOC2)O1 | 205.235 | 45.0425 | -0.0877 | 4 | 1 | 24 | 64.63 |
OC1=CC(Cl)=C(Cl)C(CCC#C)=C1 | C#CCCc1cc(O)cc(Cl)c1Cl | false | CCCCC1CC(C)CC(C)C1C | c1ccccc1 | 215.079 | 55.2808 | 3.2648 | 1 | 1 | 21 | 20.23 |
CC1CC1(NC=O)C(=N)NC(N)=S | CC1CC1(NC=O)C(=N)NC(N)=S | true | CCCC1(C(C)CC(C)C)CC1C | C1CC1 | 200.267 | 53.3595 | -0.67853 | 3 | 4 | 25 | 91 |
CCS(=O)(=O)C(CC#CC)=CC#C | C#CC=C(CC#CC)S(=O)(=O)CC | false | CCCCC(CCC)C(C)(C)CC | 196.271 | 54.4438 | 1.3516 | 2 | 0 | 25 | 34.14 | |
CC(NS(C)(=O)=O)=NCC(=O)C#C | C#CC(=O)CN=C(C)NS(C)(=O)=O | false | CCC(C)CCC(C)CC(C)(C)C | 202.235 | 49.7955 | -0.8437 | 4 | 1 | 23 | 75.6 | |
CNC(=S)NN=CC#CC(=C)C#N | C=C(C#N)C#CC=NNC(=S)NC | false | CCC(C)CCCCCC(C)CC | 192.247 | 55.8144 | 0.14928 | 3 | 2 | 21 | 60.21 | |
CCCC(C)(CC=O)N(C)C(N)=S | CCCC(C)(CC=O)N(C)C(N)=S | true | CCCC(C)(CCC)C(C)C(C)C | 202.323 | 58.5424 | 1.3096 | 2 | 1 | 31 | 46.33 | |
NC1C(CC(O)C1=C)S(=O)(=O)NO | C=C1C(O)CC(S(=O)(=O)NO)C1N | false | CCC(C)(C)C1CC(C)C(C)C1C | C=C1CCCC1 | 208.239 | 45.3692 | -1.6883 | 5 | 4 | 25 | 112.65 |
CC1(C#C)C(CCNS1(=O)=O)=NO | C#CC1(C)C(=NO)CCNS1(=O)=O | false | CCC1CCCC(C)(C)C1(C)CC | N=C1CCNS(=O)(=O)C1 | 202.235 | 47.999 | -0.4684 | 4 | 2 | 23 | 78.76 |
CCOC1=C(Cl)C(=N)N(C=C)C=C1 | C=Cn1ccc(OCC)c(Cl)c1=N | false | CCCC1CCC(CC)C(C)C1C | N=c1cccc[nH]1 | 198.653 | 52.8527 | 2.12017 | 3 | 1 | 24 | 38.01 |
CC12CC(CCNC1)C1=NSN=C21 | CC12CNCCC(C1)c1nsnc12 | false | CC12CCCCC(C1)C1CCCC12 | C1CC2CC(CN1)c1nsnc12 | 195.291 | 52.1057 | 1.2764 | 4 | 1 | 26 | 37.81 |
CCNC1(CC(=C)C=C1)S(O)(=O)=O | C=C1C=CC(NCC)(S(=O)(=O)O)C1 | false | CCCC1(C(C)(C)C)CCC(C)C1 | C=C1C=CCC1 | 203.263 | 50.8533 | 0.6961 | 3 | 2 | 26 | 66.4 |
COCC1(CS(N)(=O)=O)C(C)C1C | COCC1(CS(N)(=O)=O)C(C)C1C | true | CCCC1(CC(C)(C)C)C(C)C1C | C1CC1 | 207.295 | 50.6112 | 0.1935 | 3 | 1 | 30 | 69.39 |
CC1N(C2CC2S1(=O)=O)C(C)=NO | CC(=NO)N1C2CC2S(=O)(=O)C1C | false | CCC(C)C1C2CC2C(C)(C)C1C | O=S1(=O)CNC2CC21 | 204.251 | 47.3093 | 0.0113 | 4 | 1 | 25 | 69.97 |
COC1=C(N=CS1)N(C=N)N=CC | CC=NN(C=N)c1ncsc1OC | false | CCCC(CC)C1CCCC1CC | c1cscn1 | 198.251 | 54.0947 | 1.57087 | 5 | 1 | 23 | 61.57 |
CC(N)(CN)C1=C(Cl)C(C=C)=NO1 | C=Cc1noc(C(C)(N)CN)c1Cl | false | CCC1CCC(C(C)(C)CC)C1C | c1cnoc1 | 201.657 | 52.1978 | 1.1036 | 4 | 2 | 25 | 78.07 |
C1CC2=C(OC3CC=CO3)SC=C12 | C1=COC(Oc2scc3c2CC3)C1 | false | C1CCC(CC2CCC3CCC32)C1 | C1=COC(Oc2scc3c2CC3)C1 | 194.255 | 50.985 | 2.4856 | 3 | 0 | 23 | 18.46 |
CS(=O)(=O)N1C=NC2=C1N1CC2C1 | CS(=O)(=O)n1cnc2c1N1CC2C1 | false | CC(C)(C)C1CCC2C3CC(C3)C21 | c1nc2c([nH]1)N1CC2C1 | 199.235 | 47.4228 | -0.392 | 5 | 0 | 22 | 55.2 |
OC(=O)CC12CC(C1)C1=CSC=C21 | O=C(O)CC12CC(C1)c1cscc12 | false | CC(C)CC12CC(C1)C1CCCC12 | c1scc2c1C1CC2C1 | 194.255 | 50.2248 | 2.3516 | 2 | 1 | 23 | 37.3 |
ClC1=C(NC=C1)C1CC2=CN=CN12 | Clc1cc[nH]c1C1Cc2cncn21 | false | CC1CCCC1C1CC2CCCC21 | c1c[nH]c(C2Cc3cncn32)c1 | 193.637 | 49.8727 | 2.0101 | 2 | 1 | 21 | 33.61 |
S=C1NCC=CC(=NN1)C#CC#C | C#CC#CC1=NNC(=S)NCC=C1 | false | CCCCC1CCCCC(C)CC1 | S=C1NCC=CC=NN1 | 189.243 | 56.9204 | 0.0129 | 2 | 2 | 20 | 36.42 |
C=C1CCOC=CC(=O)S(=O)(=O)N1 | C=C1CCOC=CC(=O)S(=O)(=O)N1 | true | CC1CCCCCC(C)C(C)(C)C1 | C=C1CCOC=CC(=O)S(=O)(=O)N1 | 203.219 | 45.9115 | -0.1199 | 4 | 1 | 22 | 72.47 |
NC1=C(C#N)N(C=O)C(=C)S1(=O)=O | C=C1N(C=O)C(C#N)=C(N)S1(=O)=O | false | CCC1C(CC)C(C)C(C)(C)C1C | C=C1NC=CS1(=O)=O | 199.191 | 42.7892 | -1.00422 | 5 | 1 | 18 | 104.26 |
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