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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
N=CNC(=N)C=CN1SC=CC1=O | N=CNC(=N)C=Cn1sccc1=O | false | CCCC(C)CCC1CCCC1C | O=c1ccs[nH]1 | 196.235 | 53.5551 | 0.55444 | 5 | 3 | 21 | 81.73 |
COC(C)C(N)=C(C=C)S(N)(=O)=O | C=CC(=C(N)C(C)OC)S(N)(=O)=O | false | CCC(C)C(C)C(CC)C(C)(C)C | 206.267 | 50.9886 | -0.3339 | 4 | 2 | 27 | 95.41 | |
C=C1OCC2C3C1N3C1=C2SN=N1 | C=C1OCC2c3snnc3N3C1C23 | false | CC1CCC2C3CCCC3C3C1C23 | C=C1OCC2c3snnc3N3C1C23 | 193.231 | 47.797 | 0.7364 | 5 | 0 | 20 | 38.02 |
NC1=NC(C=NO)=CCCS1(=O)=O | NC1=NC(C=NO)=CCCS1(=O)=O | true | CCCC1CCCC(C)(C)C(C)C1 | O=S1(=O)C=NC=CCC1 | 203.223 | 48.3877 | -0.5365 | 6 | 2 | 22 | 105.11 |
CC(OC=C)=NNS(=O)(=O)C1CC1 | C=COC(C)=NNS(=O)(=O)C1CC1 | false | CCCC(C)CCC(C)(C)C1CC1 | C1CC1 | 204.251 | 49.4685 | 0.5617 | 4 | 1 | 25 | 67.76 |
CC1(O)CC(C)(CO)C2=C1SC=C2 | CC1(O)CC(C)(CO)c2ccsc21 | false | CCC1(C)CC(C)(C)C2CCCC21 | c1cc2c(s1)CCC2 | 198.287 | 52.9446 | 1.6093 | 3 | 2 | 27 | 40.46 |
CC1C(CO)CC1(C)C1=NN=NS1 | CC1C(CO)CC1(C)c1nnns1 | false | CCC1CC(C)(C2CCCC2)C1C | C1CC(c2nnns2)C1 | 199.279 | 49.4128 | 0.8391 | 5 | 1 | 26 | 58.9 |
ON=C1CCOC1C1=C(O)SN=C1 | ON=C1CCOC1c1cnsc1O | false | CCC1CCCC1C1CCCC1C | N=C1CCOC1c1cnsc1 | 200.219 | 46.3103 | 1.1403 | 6 | 2 | 21 | 74.94 |
CCN=C1SN(CC(N)C=C)C=N1 | C=CC(N)Cn1cnc(=NCC)s1 | false | CCCC1CCC(CC(C)CC)C1 | N=c1nc[nH]s1 | 198.295 | 54.3804 | 0.3785 | 5 | 1 | 27 | 56.2 |
CCS(=O)(=O)C1(NCC1CO)C#N | CCS(=O)(=O)C1(C#N)NCC1CO | false | CCC1CCC1(CC)C(C)(C)CC | C1CNC1 | 204.251 | 46.3833 | -1.14732 | 5 | 2 | 25 | 90.19 |
CN1C2CCC3C4C3C1S(=O)(=O)C24 | CN1C2CCC3C4C3C1S(=O)(=O)C42 | false | CC1C2CCC3C4C3C2C(C)(C)C14 | O=S1(=O)C2NC3CCC4C2C4C31 | 199.275 | 47.7508 | 0.0795 | 3 | 0 | 26 | 37.38 |
NC1CN2CCOC3=C(C=NS3)C12 | NC1CN2CCOc3sncc3C12 | false | CC1CC2CCCC3CCCC3C12 | c1nsc2c1C1CCN1CCO2 | 197.263 | 49.8984 | 0.2195 | 5 | 1 | 24 | 51.38 |
CC=CS(=O)(=O)C1=NC(C)=CC1=O | CC=CS(=O)(=O)C1=NC(C)=CC1=O | true | CCCC(C)(C)C1CC(C)CC1C | O=C1C=CN=C1 | 199.231 | 49.9328 | 0.8198 | 4 | 0 | 22 | 63.57 |
OC1CC2(CN2C2=CC=NS2)C=C1 | OC1C=CC2(C1)CN2c1ccns1 | false | CC1CCC2(C1)CC2C1CCCC1 | C1=CC2(CC1)CN2c1ccns1 | 194.259 | 51.9548 | 1.0227 | 4 | 1 | 23 | 36.13 |
CN1CS(=O)(=O)CC=C(C=N1)C#N | CN1CS(=O)(=O)CC=C(C#N)C=N1 | false | CCC1CCC(C)CC(C)(C)CC1 | O=S1(=O)CC=CC=NNC1 | 199.235 | 48.6048 | -0.26012 | 5 | 0 | 22 | 73.53 |
C=C(C=C(C#N)C1=CSC=C1)C#C | C#CC(=C)C=C(C#N)c1ccsc1 | false | CCC(C)CC(CC)C1CCCC1 | c1ccsc1 | 185.251 | 55.882 | 2.84448 | 2 | 0 | 20 | 23.79 |
COC1=CN=C(NO)NCS1(=O)=O | COC1=CN=C(NO)NCS1(=O)=O | true | CCC1CCC(CC)C(C)(C)CC1 | O=S1(=O)C=CN=CNC1 | 207.211 | 44.3717 | -1.258 | 7 | 3 | 22 | 100.02 |
CC1N(O)S(=O)(=O)NC2=C1COC2 | CC1C2=C(COC2)NS(=O)(=O)N1O | false | CC1C2CCCC2CC(C)(C)C1C | O=S1(=O)NCC2=C(COC2)N1 | 206.223 | 42.988 | -0.8016 | 4 | 2 | 23 | 78.87 |
CC1(O)CC1C1=NC2=NSN=C2O1 | CC1(O)CC1c1nc2nsnc2o1 | false | CC1(C)CC1C1CC2CCCC2C1 | C1CC1c1nc2nsnc2o1 | 197.219 | 45.4578 | 0.9176 | 6 | 1 | 20 | 72.04 |
O=C1CC2NS(=O)(=O)CCCNC12 | O=C1CC2NS(=O)(=O)CCCNC12 | true | CC1CC2CC(C)(C)CCCCC12 | O=C1CC2NS(=O)(=O)CCCNC12 | 204.251 | 46.7422 | -1.3909 | 4 | 2 | 25 | 75.27 |
CCC1COC(=N)NN(C)S1(=O)=O | CCC1COC(=N)NN(C)S1(=O)=O | true | CCC1CCC(C)CC(C)C1(C)C | N=C1NNS(=O)(=O)CCO1 | 207.255 | 47.5762 | -0.50383 | 4 | 2 | 26 | 82.49 |
CC12CC3CN1CC1=C(SC=C1)C23 | CC12CC3CN1Cc1ccsc1C32 | false | CC12CC3CC1CC1CCCC1C32 | c1cc2c(s1)C1C3CC1N(C2)C3 | 191.299 | 53.982 | 2.4395 | 2 | 0 | 26 | 3.24 |
N=C1N2CCCCC2C2=NSN=C12 | N=C1c2nsnc2C2CCCCN12 | false | CC1C2CCCCC2C2CCCC12 | N=C1c2nsnc2C2CCCCN12 | 194.263 | 50.0357 | 1.40407 | 4 | 1 | 23 | 52.87 |
NC1=CSC(C2NC2C#C)=C1C=C | C#CC1NC1c1scc(N)c1C=C | false | CCC1CC1C1CCC(C)C1CC | c1csc(C2CN2)c1 | 190.271 | 57.3201 | 1.6194 | 3 | 2 | 23 | 47.96 |
CC1=C(O)N=CC2=C1NC(S2)=NO | Cc1c(O)ncc2sc(=NO)[nH]c12 | false | CCC1CC2CCC(C)C(C)C2C1 | N=c1[nH]c2ccncc2s1 | 197.219 | 47.722 | 0.92832 | 5 | 3 | 20 | 81.5 |
CC(=CNC=O)C1=NN=NC=C1Cl | CC(=CNC=O)c1nnncc1Cl | false | CCCCC(C)C1CCCCC1C | c1cnnnc1 | 198.613 | 47.6877 | 0.6318 | 4 | 1 | 20 | 67.77 |
COC=C1CC(O)S(=O)(=O)CCO1 | COC=C1CC(O)S(=O)(=O)CCO1 | true | CCCC1CCCC(C)(C)C(C)C1 | C=C1CCS(=O)(=O)CCO1 | 208.235 | 45.4546 | -0.3723 | 5 | 1 | 25 | 72.83 |
CNC1=C(COC=C)C=C(CO)S1 | C=COCc1cc(CO)sc1NC | false | CCCCC1CC(CC)CC1CC | c1ccsc1 | 199.275 | 54.7745 | 1.9422 | 4 | 2 | 26 | 41.49 |
C=CCNC1=NSC2=C1SNC2=O | C=CCNc1nsc2c(=O)[nH]sc12 | false | CCCCC1CCC2C(C)CCC12 | O=c1[nH]sc2cnsc12 | 213.287 | 56.8044 | 1.644 | 5 | 2 | 20 | 57.78 |
CC1=CN(C(=S)NO)C2=NOCC12 | CC1=CN(C(=S)NO)C2=NOCC12 | true | CCC(C)C1CC(C)C2CCCC21 | C1=CC2CON=C2N1 | 199.235 | 49.9932 | 0.4294 | 4 | 2 | 22 | 57.09 |
CCCNCC(C)C1=CSC(O)=C1 | CCCNCC(C)c1csc(O)c1 | false | CCCCCC(C)C1CCC(C)C1 | c1ccsc1 | 199.319 | 57.5595 | 2.5568 | 3 | 2 | 30 | 32.26 |
CC(=C)C1=C(Cl)C(OCC=O)=CS1 | C=C(C)c1scc(OCC=O)c1Cl | false | CCCCC1CCC(C(C)C)C1C | c1ccsc1 | 216.689 | 55.596 | 3.0123 | 3 | 0 | 22 | 26.3 |
CNC(C)C(=O)S(=O)(=O)C1(C)CN1 | CNC(C)C(=O)S(=O)(=O)C1(C)CN1 | true | CCC(C)C(C)C(C)(C)C1(C)CC1 | C1CN1 | 206.267 | 48.8562 | -1.1449 | 5 | 2 | 27 | 85.18 |
CCN=C1SC(CC#C)=CN1C=C | C#CCc1cn(C=C)c(=NCC)s1 | false | CCCC1CC(CC)C(CCC)C1 | N=c1[nH]ccs1 | 192.287 | 57.337 | 1.7464 | 3 | 0 | 25 | 17.29 |
NC1=CC=CNC2=NSC(N=O)=C12 | NC1=CC=CNc2nsc(N=O)c21 | false | CCC1CCC2CCCCC(C)C12 | C1=CNc2nscc2C=C1 | 194.219 | 52.4961 | 1.7798 | 6 | 2 | 19 | 80.37 |
CCNC(C=O)C1=C(C)SC=C1Cl | CCNC(C=O)c1c(Cl)csc1C | false | CCCC(CC)C1C(C)CCC1C | c1ccsc1 | 217.721 | 56.5477 | 2.55942 | 3 | 1 | 25 | 29.1 |
CC1ON2N(C)C=C(Cl)C2=NC1=O | CC1ON2C(=NC1=O)C(Cl)=CN2C | false | CC1CC2C(C)CC(C)C2CC1C | O=C1CON2NC=CC2=N1 | 201.613 | 46.527 | 0.4878 | 4 | 0 | 21 | 45.14 |
N=C(N=C1NC=CS1)N1C=CC=C1 | N=C(N=c1[nH]ccs1)n1cccc1 | false | CC(CC1CCCC1)C1CCCC1 | N=C(N=c1[nH]ccs1)n1cccc1 | 192.247 | 51.7894 | 1.26147 | 3 | 2 | 21 | 56.93 |
CC1(CCC1CN)OC1=NSC=C1 | CC1(Oc2ccsn2)CCC1CN | false | CCC1CCC1(C)CC1CCCC1 | c1cc(OC2CCC2)ns1 | 198.291 | 52.9254 | 1.6493 | 4 | 1 | 27 | 48.14 |
CCN1CC2=C(SC=C12)S(C)(=O)=O | CCN1Cc2c1csc2S(C)(=O)=O | false | CCC1CC2C1CCC2C(C)(C)C | c1scc2c1CN2 | 217.315 | 54.1528 | 1.4915 | 4 | 0 | 24 | 37.38 |
CCC1=C(Cl)C(=N)C(C)=CN=C1N | CCc1c(N)ncc(C)c(=N)c1Cl | false | CCC1C(C)CCC(C)C(C)C1C | N=c1cccncc1 | 197.669 | 53.6291 | 1.66749 | 3 | 2 | 25 | 62.76 |
CC12CC(=O)NN1S(=O)(=O)C2(C)N | CC12CC(=O)NN1S(=O)(=O)C2(C)N | true | CC1CC2C(C)(C)C(C)(C)C2(C)C1 | O=C1CC2CS(=O)(=O)N2N1 | 205.239 | 44.5159 | -1.4997 | 4 | 2 | 24 | 92.5 |
CC=C1OC(=O)CC2CNC(=S)N12 | CC=C1OC(=O)CC2CNC(=S)N12 | true | CCC1CC(C)CC2CCC(C)C12 | C=C1OC(=O)CC2CNC(=S)N12 | 198.247 | 50.6937 | 0.3533 | 3 | 1 | 23 | 41.57 |
COC1(C(N)C1N)C(=C)NC(N)=S | C=C(NC(N)=S)C1(OC)C(N)C1N | false | CCC1(C(C)CC(C)C)C(C)C1C | C1CC1 | 202.283 | 54.7519 | -1.6133 | 4 | 4 | 27 | 99.32 |
CCC1=C(NC(N)=S)C(N)=C(O)N1 | CCc1[nH]c(O)c(N)c1NC(N)=S | false | CCC1CC(C)C(C)C1CC(C)C | c1cc[nH]c1 | 200.267 | 56.656 | 0.5204 | 3 | 5 | 25 | 100.09 |
CC1=CC(=CS1)C(CC#C)=CCO | C#CCC(=CCO)c1csc(C)c1 | false | CCCC(CCC)C1CCC(C)C1 | c1ccsc1 | 192.283 | 57.5688 | 2.45552 | 2 | 1 | 25 | 20.23 |
CCC1CC(CC)(O1)C1=NSC=C1 | CCC1CC(CC)(c2ccsn2)O1 | false | CCC1CC(CC)(C2CCCC2)C1 | c1cc(C2CCO2)ns1 | 197.303 | 53.864 | 2.9473 | 3 | 0 | 28 | 22.12 |
C=CC1=CCC2C1NC1=C2SC=C1 | C=CC1=CCC2c3sccc3NC12 | false | CCC1CCC2C3CCCC3CC12 | C1=CC2Nc3ccsc3C2C1 | 189.283 | 57.3677 | 3.1419 | 2 | 1 | 24 | 12.03 |
S=C1NOC2(COC2C=NN1)C#C | C#CC12COC1C=NNC(=S)NO2 | false | CCC12CCC(C)CCCC1CC2 | S=C1NN=CC2OCC2ON1 | 197.219 | 49.7504 | -0.8477 | 4 | 2 | 20 | 54.88 |
CC1N(N=C)C(=S)N(C)C1=C(C)C | C=NN1C(=S)N(C)C(=C(C)C)C1C | false | CCC1C(C)C(C)C(C(C)C)C1C | C=C1CNC(=S)N1 | 197.307 | 59.585 | 1.8167 | 2 | 0 | 28 | 18.84 |
CC(=O)C=CC1=CC(CC#N)=NS1 | CC(=O)C=Cc1cc(CC#N)ns1 | false | CCCC1CCC(CCC(C)C)C1 | c1cnsc1 | 192.243 | 51.146 | 1.81138 | 4 | 0 | 21 | 53.75 |
CC1ON(C)C(=S)NCCC1C=C | C=CC1CCNC(=S)N(C)OC1C | false | CCC1CCCC(C)C(C)CC1C | S=C1NCCCCON1 | 200.307 | 57.2147 | 1.3187 | 2 | 1 | 29 | 24.5 |
CN1CC(O)(C2(N)CC2)S(=O)(=O)N1 | CN1CC(O)(C2(N)CC2)S(=O)(=O)N1 | true | CC1CC(C)(C)C(C)(C2(C)CC2)C1 | O=S1(=O)NNCC1C1CC1 | 207.255 | 45.7877 | -2.0539 | 5 | 3 | 26 | 95.66 |
CC1(COC1S(=O)(=O)C1CC1)C=O | CC1(C=O)COC1S(=O)(=O)C1CC1 | false | CCC1(C)CCC1C(C)(C)C1CC1 | O=S(=O)(C1CC1)C1CCO1 | 204.247 | 45.8528 | 0.1251 | 4 | 0 | 25 | 60.44 |
CNC1CN2C(=N)OS(=O)(=O)C2=C1 | CNC1C=C2N(C1)C(=N)OS2(=O)=O | false | CCC1CC2C(C)CC(C)(C)C2C1 | N=C1OS(=O)(=O)C2=CCCN12 | 203.223 | 45.3682 | -0.97383 | 5 | 2 | 22 | 82.49 |
NC(=O)OC1=C(N)SC(CC#C)=C1 | C#CCc1cc(OC(N)=O)c(N)s1 | false | CCCC1CC(C)C(CC(C)C)C1 | c1ccsc1 | 196.231 | 51.4798 | 0.9635 | 4 | 2 | 21 | 78.34 |
CC(O)C1=C(CO)SC2=C1C=CS2 | CC(O)c1c(CO)sc2sccc12 | false | CCC1CC2CCCC2C1C(C)C | c1cc2ccsc2s1 | 214.311 | 56.2586 | 2.5084 | 4 | 2 | 23 | 40.46 |
CC1CC2=NC(N)=C(Cl)C(=N)N=C12 | CC1Cc2nc(N)c(Cl)c(=N)nc21 | false | CC1CC2CC(C)C2CC(C)C1C | N=c1ccnc2c(n1)CC2 | 196.641 | 49.4281 | 0.85127 | 4 | 2 | 22 | 75.65 |
S=C1NOCC2=CCC(CN12)C#C | C#CC1CC=C2CONC(=S)N2C1 | false | CCC1CCC2CCCC(C)C2C1 | S=C1NOCC2=CCCCN12 | 194.259 | 53.4147 | 0.6451 | 2 | 1 | 23 | 24.5 |
CC(C)OCCC1=C(CO)SN=N1 | CC(C)OCCc1nnsc1CO | false | CCC1CCCC1CCCC(C)C | c1csnn1 | 202.279 | 50.6238 | 0.9979 | 5 | 1 | 27 | 55.24 |
NC1=NSC2=C1C(CCO)=NOC2 | Nc1nsc2c1C(CCO)=NOC2 | false | CCCC1CCCC2CCC(C)C12 | C1=NOCc2sncc21 | 199.235 | 49.5552 | 0.342 | 6 | 2 | 22 | 80.73 |
CCC(OC=CC)S(=O)(=O)CC#C | C#CCS(=O)(=O)C(CC)OC=CC | false | CCCCC(CC)C(C)(C)CCC | 202.275 | 52.5978 | 1.3207 | 3 | 0 | 27 | 43.37 | |
CC(=C)C1(CN)CCON1C(N)=S | C=C(C)C1(CN)CCON1C(N)=S | false | CCC1(C(C)C)CCCC1C(C)C | C1CNOC1 | 201.295 | 55.7928 | 0.1409 | 3 | 2 | 28 | 64.51 |
CC1NC2(CC2C1C)C1=CN=CS1 | CC1NC2(c3cncs3)CC2C1C | false | CC1CC2(C3CCCC3)CC2C1C | c1ncc(C23CC2CCN3)s1 | 194.303 | 53.6607 | 1.9861 | 3 | 1 | 27 | 24.92 |
COC=C(C=C)C1=CSN=C1NO | C=CC(=COC)c1csnc1NO | false | CCCC(CC)C1CCCC1CC | c1cnsc1 | 198.247 | 52.7062 | 2.1175 | 5 | 2 | 23 | 54.38 |
CC(C#N)C1CC1C1=CC(C)=NS1 | Cc1cc(C2CC2C(C)C#N)sn1 | false | CCC(C)C1CC1C1CCC(C)C1 | c1cc(C2CC2)sn1 | 192.287 | 52.476 | 2.7147 | 3 | 0 | 25 | 36.68 |
CCCNNC(=S)N1CCCCO1 | CCCNNC(=S)N1CCCCO1 | true | CCCCCC(C)C1CCCCC1 | C1CCONC1 | 203.311 | 55.9194 | 0.8029 | 3 | 2 | 30 | 36.53 |
O=S1(=O)NC(CC2=CN=CS2)C=C1 | O=S1(=O)C=CC(Cc2cncs2)N1 | false | CC1(C)CCC(CC2CCCC2)C1 | O=S1(=O)C=CC(Cc2cncs2)N1 | 216.287 | 50.8015 | 0.5009 | 4 | 1 | 21 | 59.06 |
NCCCC1(CC1)C1=CSC(=O)S1 | NCCCC1(c2csc(=O)s2)CC1 | false | CCCCC1(C2CCC(C)C2)CC1 | O=c1scc(C2CC2)s1 | 215.343 | 57.6664 | 1.9403 | 4 | 1 | 26 | 43.09 |
CC(O)C1CC(C=C)=NN1C(N)=S | C=CC1=NN(C(N)=S)C(C(C)O)C1 | false | CCC1CC(C(C)C)C(C(C)C)C1 | C1=NNCC1 | 199.279 | 56.3422 | 0.2271 | 3 | 2 | 26 | 61.85 |
CN=C1NS(=O)(=O)C23CC2CON13 | CN=C1NS(=O)(=O)C23CC2CON13 | true | CCC1CC(C)(C)C23CC2CCC13 | N=C1NS(=O)(=O)C23CC2CON13 | 203.223 | 44.0435 | -1.1314 | 4 | 1 | 22 | 71 |
C#CCC(C#N)C1NC2=CSN=C12 | C#CCC(C#N)C1Nc2csnc21 | false | CCCC(CC)C1CC2CCCC21 | c1snc2c1NC2 | 189.243 | 51.0307 | 1.77278 | 4 | 1 | 20 | 48.71 |
C=C(C1CCC(=N)N1)C1=CSC=C1 | C=C(c1ccsc1)C1CCC(=N)N1 | false | CC1CCC(C(C)C2CCCC2)C1 | C=C(c1ccsc1)C1CCC(=N)N1 | 192.287 | 57.2374 | 2.49057 | 2 | 2 | 25 | 35.88 |
CCC1(CC1O)C(O)C1=CC=CS1 | CCC1(C(O)c2cccs2)CC1O | false | CCC1(C(C)C2CCCC2)CC1C | c1csc(CC2CC2)c1 | 198.287 | 52.6266 | 1.9425 | 3 | 2 | 27 | 40.46 |
N=C1NC=C(NCC2=CCCO2)S1 | N=c1[nH]cc(NCC2=CCCO2)s1 | false | CC1CCC(CCC2CCCC2)C1 | N=c1[nH]cc(NCC2=CCCO2)s1 | 197.263 | 51.6661 | 1.27177 | 4 | 3 | 24 | 60.9 |
CCOC1CC1(C)CS(=O)(=O)CC | CCOC1CC1(C)CS(=O)(=O)CC | true | CCCC1CC1(C)CC(C)(C)CC | C1CC1 | 206.307 | 52.4658 | 1.2362 | 3 | 0 | 31 | 43.37 |
NC1C2NS(=O)(=O)C11COC(C1)=C2 | NC1C2C=C3CC1(CO3)S(=O)(=O)N2 | false | CC1C2CC3CCC1(C3)C(C)(C)C2 | O=S1(=O)NC2C=C3CC1(CO3)C2 | 202.235 | 45.2019 | -1.3281 | 4 | 2 | 23 | 81.42 |
CN1CC(=O)C1C=CC1=NSN=C1 | CN1CC(=O)C1C=Cc1cnsn1 | false | CC1CC(C)C1CCC1CCCC1 | O=C1CNC1C=Cc1cnsn1 | 195.247 | 50.368 | 0.4344 | 5 | 0 | 22 | 46.09 |
NC(=S)N1C2CON=C2C=CC1=O | NC(=S)N1C(=O)C=CC2=NOCC21 | false | CC(C)C1C(C)CCC2CCCC21 | O=C1C=CC2=NOCC2N1 | 197.219 | 49.9464 | -0.6168 | 4 | 1 | 20 | 67.92 |
CC12NNC=NOC1C2S(C)(=O)=O | CC12NNC=NOC1C2S(C)(=O)=O | true | CC(C)(C)C1C2CCCCCC21C | C1=NOC2CC2NN1 | 205.239 | 46.6732 | -1.3918 | 6 | 2 | 24 | 79.79 |
CN(N=C)S(=O)(=O)C1(CNC1)C#C | C#CC1(S(=O)(=O)N(C)N=C)CNC1 | false | CCC(C)C(C)(C)C1(CC)CCC1 | C1CNC1 | 201.251 | 50.6655 | -1.1612 | 4 | 1 | 24 | 61.77 |
COC(=C)C1=C2SC=C(Cl)C2=CN1 | C=C(OC)c1[nH]cc2c(Cl)csc12 | false | CCC(C)C1CCC2C(C)CCC12 | c1cc2c[nH]cc2s1 | 213.689 | 57.2287 | 3.4999 | 2 | 1 | 21 | 25.02 |
CC1CC1C(C=O)C1=CSC(=N)N1 | CC1CC1C(C=O)c1csc(=N)[nH]1 | false | CCC(C1CCC(C)C1)C1CC1C | N=c1[nH]c(CC2CC2)cs1 | 196.275 | 50.6004 | 1.49417 | 3 | 2 | 25 | 56.71 |
COCCC(NN=C)S(=O)(=O)C#C | C#CS(=O)(=O)C(CCOC)NN=C | false | CCCCC(CCC)C(C)(C)CC | 204.251 | 50.7185 | -0.4403 | 5 | 1 | 25 | 67.76 | |
O=C1SN(CC#N)C2=C1CCNC2 | N#CCn1sc(=O)c2c1CNCC2 | false | CCCC1CC(C)C2CCCCC12 | O=c1s[nH]c2c1CCNC2 | 195.247 | 49.6027 | 0.07908 | 5 | 1 | 22 | 57.82 |
NC1=C(OC(=N)C(Cl)=C1O)N1CC1 | N=c1oc(N2CC2)c(N)c(O)c1Cl | false | CC1CC(C2CC2)C(C)C(C)C1C | N=c1cccc(N2CC2)o1 | 201.613 | 47.8629 | 0.52027 | 5 | 3 | 21 | 86.25 |
CN=C1CC(=C)C2=NSC=C2N1N | C=C1CC(=NC)N(N)c2csnc21 | false | CCC1CC(C)C2CCCC2C1C | C=C1CC(=N)Nc2csnc21 | 194.263 | 55.7904 | 1.2684 | 4 | 1 | 23 | 54.51 |
CC1C=C(OCCOS1(=O)=O)C#C | C#CC1=CC(C)S(=O)(=O)OCCO1 | false | CCC1CCCCC(C)(C)C(C)C1 | O=S1(=O)CC=COCCO1 | 202.231 | 47.2018 | 0.2686 | 4 | 0 | 23 | 52.6 |
CC=C1C(CS(=O)(=O)N1N)N(C)C | CC=C1C(N(C)C)CS(=O)(=O)N1N | false | CCC1C(C(C)C)CC(C)(C)C1C | C=C1CCS(=O)(=O)N1 | 205.283 | 51.0452 | -0.6605 | 4 | 1 | 28 | 66.64 |
CN(CC(C)(C#C)C#N)NC(N)=S | C#CC(C)(C#N)CN(C)NC(N)=S | false | CCC(C)(CC)CC(C)CC(C)C | 196.279 | 55.1041 | -0.17052 | 3 | 2 | 25 | 65.08 | |
COCC(C)CC1=C(Cl)C(N)=CN1 | COCC(C)Cc1[nH]cc(N)c1Cl | false | CCCC(C)CC1CCC(C)C1C | c1cc[nH]c1 | 202.685 | 54.9591 | 2.0753 | 2 | 2 | 28 | 51.04 |
C#CCOCC1=C2OC=NC2=CS1 | C#CCOCc1scc2ncoc12 | false | CCCCCC1CCC2CCCC12 | c1nc2cscc2o1 | 193.227 | 50.375 | 2.0391 | 4 | 0 | 20 | 35.26 |
CS(=O)(=O)C1CC2CCOC3C2C13 | CS(=O)(=O)C1CC2CCOC3C2C31 | false | CC(C)(C)C1CC2CCCC3C2C31 | C1CC2CCC3C(O1)C23 | 202.275 | 48.0758 | 0.4544 | 3 | 0 | 27 | 43.37 |
CS(=O)(=O)N(CC#C)OCC(N)=N | C#CCN(OCC(=N)N)S(C)(=O)=O | false | CCCC(CCC(C)C)C(C)(C)C | 205.239 | 48.2489 | -1.25123 | 4 | 2 | 24 | 96.48 | |
NN=C1CC23NC2S(=O)(=O)NC3=C1 | NN=C1C=C2NS(=O)(=O)C3NC23C1 | false | CCC1CC2CC(C)(C)C3CC23C1 | N=C1C=C2NS(=O)(=O)C3NC23C1 | 200.223 | 46.0326 | -1.8102 | 5 | 3 | 21 | 106.49 |
CC1C=CC=CS(=O)(=O)C(=C)C=C1 | C=C1C=CC(C)C=CC=CS1(=O)=O | false | CC1CCCCC(C)(C)C(C)CC1 | C=C1C=CCC=CC=CS1(=O)=O | 196.271 | 54.6438 | 2.1907 | 2 | 0 | 25 | 34.14 |
C=C1C2NC2C2C3OC(C13)S2(=O)=O | C=C1C2NC2C2C3OC(C13)S2(=O)=O | true | CC1C2CC2C2C3CC(C13)C2(C)C | C=C1C2NC2C2C3OC(C13)S2(=O)=O | 199.231 | 44.7105 | -0.9653 | 4 | 1 | 22 | 65.31 |
O=CC1C2CN(C3CC3)C(=S)NN12 | O=CC1C2CN(C3CC3)C(=S)NN12 | true | CCC1C2CC(C)C(C3CC3)CC12 | S=C1NN2CC2CN1C1CC1 | 197.263 | 50.9407 | -0.4944 | 3 | 1 | 24 | 35.35 |
COS(=O)(=O)C=CCCC(N)CO | COS(=O)(=O)C=CCCC(N)CO | true | CCC(C)CCCCC(C)(C)CC | 209.267 | 49.364 | -0.4239 | 5 | 2 | 28 | 89.62 | |
CC1CC2(CC2)S(=O)(=O)N(O)C1=N | CC1CC2(CC2)S(=O)(=O)N(O)C1=N | true | CC1CC2(CC2)C(C)(C)C(C)C1C | N=C1CCC2(CC2)S(=O)(=O)N1 | 204.251 | 46.018 | 0.55707 | 4 | 2 | 25 | 81.46 |
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