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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C=CC1CS(=O)(=O)C2=NC(=N)C=C12 | C=CC1CS(=O)(=O)C2=NC(=N)C=C21 | false | CCC1CC(C)(C)C2CC(C)CC12 | N=C1C=C2CCS(=O)(=O)C2=N1 | 196.231 | 50.7185 | 0.53277 | 3 | 1 | 21 | 70.35 |
CN1CCC1(C)C1=C(CO)C=NS1 | CN1CCC1(C)c1sncc1CO | false | CCC1CCCC1C1(C)CCC1C | c1cc(C2CCN2)sn1 | 198.291 | 52.6358 | 1.1861 | 4 | 1 | 27 | 36.36 |
NC(=S)N1C2=C(COC1=N)C=CS2 | N=C1OCc2ccsc2N1C(N)=S | false | CC(C)C1C(C)CCC2CCCC21 | N=C1Nc2sccc2CO1 | 213.287 | 56.0991 | 1.26307 | 4 | 2 | 20 | 62.34 |
OC1=C(Cl)C=CC2=C1NC2C1CN1 | Oc1c(Cl)ccc2c1NC2C1CN1 | false | CC1CCC2C(C3CC3)CC2C1C | c1ccc2c(c1)NC2C1CN1 | 196.637 | 51.2712 | 1.484 | 3 | 3 | 22 | 54.2 |
CS(=O)(=O)NC(CCN)C=CC=C | C=CC=CC(CCN)NS(C)(=O)=O | false | CCCCC(CCC)CC(C)(C)C | 204.295 | 54.7759 | -0.0048 | 3 | 2 | 29 | 72.19 | |
OCS(=O)(=O)C=NN1CCC=CC1 | O=S(=O)(C=NN1CC=CCC1)CO | false | CCC(C)(C)CCC1CCCCC1 | C1=CCNCC1 | 204.251 | 49.8276 | -0.4438 | 5 | 1 | 25 | 69.97 |
CC1(CC1O)NN1SC=C(O)C1=O | CC1(Nn2scc(O)c2=O)CC1O | false | CC1CCC(CC2(C)CC2C)C1C | O=c1ccsn1NC1CC1 | 202.235 | 48.6333 | -0.3178 | 6 | 3 | 23 | 74.49 |
CNN(CCN)C(=O)C1=CSC=N1 | CNN(CCN)C(=O)c1cscn1 | false | CCCC(CC)C(C)C1CCCC1 | c1cscn1 | 200.267 | 51.2646 | -0.3216 | 5 | 2 | 25 | 71.25 |
NCC1=CCC2=C(N)SC(=O)N2C1 | NCC1=CCc2c(N)sc(=O)n2C1 | false | CCC1CCC2C(C)CC(C)C2C1 | O=c1scc2n1CC=CC2 | 197.263 | 53.8328 | -0.0668 | 5 | 2 | 24 | 74.04 |
S=C1NC=CC2(CC=C(C2)C#C)N1 | C#CC1=CCC2(C=CNC(=S)N2)C1 | false | CCC1CCC2(CCCC(C)C2)C1 | S=C1NC=CC2(CC=CC2)N1 | 190.271 | 56.8904 | 1.07 | 1 | 2 | 23 | 24.06 |
CC(=C)N1C2CC2N=C1S(N)(=O)=O | C=C(C)N1C(S(N)(=O)=O)=NC2CC21 | false | CC(C)C1C2CC2CC1C(C)(C)C | C1=NC2CC2N1 | 201.251 | 49.3882 | -0.379 | 4 | 1 | 24 | 75.76 |
OC1C2(CNC2)CNN=CS1(=O)=O | O=S1(=O)C=NNCC2(CNC2)C1O | false | CC1C(C)(C)CCCCC12CCC2 | O=S1(=O)C=NNCC2(CNC2)C1 | 205.239 | 46.724 | -2.1443 | 6 | 3 | 24 | 90.79 |
CC=CC1=C2CCOC(=O)C2=CS1 | CC=Cc1scc2c1CCOC2=O | false | CCCC1CCC2C(C)CCCC12 | O=C1OCCc2cscc21 | 194.255 | 53.0135 | 2.4941 | 3 | 0 | 23 | 26.3 |
CC(C)=NOCCS(=O)(=O)C=NO | CC(C)=NOCCS(=O)(=O)C=NO | true | CCCC(C)(C)CCCCC(C)C | 208.239 | 48.8003 | 0.2311 | 6 | 1 | 25 | 88.32 | |
CC#CC(O)S(=O)(=O)N(N)C(N)=O | CC#CC(O)S(=O)(=O)N(N)C(N)=O | true | CCCC(C)C(C)(C)C(C)C(C)C | 207.211 | 43.9864 | -2.0877 | 5 | 3 | 22 | 126.72 | |
C=C(N1SC=CC1=N)C1=NNCC1 | C=C(C1=NNCC1)n1sccc1=N | false | CC1CCCC1C(C)C1CCCC1 | C=C(C1=NNCC1)n1sccc1=N | 194.263 | 53.5484 | 0.84907 | 5 | 2 | 23 | 53.17 |
C=CC1=C2C(NNC2=O)S(=O)(=O)O1 | C=CC1=C2C(=O)NNC2S(=O)(=O)O1 | false | CCC1CC(C)(C)C2CCC(C)C12 | O=C1NNC2C1=COS2(=O)=O | 202.191 | 42.2942 | -1.253 | 5 | 2 | 19 | 84.5 |
NC1C(OC2=NSC=C12)C#CC=C | C=CC#CC1Oc2nscc2C1N | false | CCCCC1CC2CCCC2C1C | c1snc2c1CCO2 | 192.243 | 51.4314 | 1.0933 | 4 | 1 | 21 | 48.14 |
CC1=CC2=C(S1)C1OC(C1=O)C2=C | C=C1c2cc(C)sc2C2OC1C2=O | false | CC1CC2C(C)C3CC(C3C)C2C1 | C=C1c2ccsc2C2OC1C2=O | 192.239 | 50.711 | 2.09232 | 3 | 0 | 21 | 26.3 |
CCC1CC(CO)C(C)=CS1(=O)=O | CCC1CC(CO)C(C)=CS1(=O)=O | true | CCC1CC(CC)C(C)(C)CC1C | O=S1(=O)C=CCCC1 | 204.291 | 51.9486 | 1.0958 | 3 | 1 | 29 | 54.37 |
CC1=NC=C(S1)N=CNS(C)(=O)=O | Cc1ncc(N=CNS(C)(=O)=O)s1 | false | CC1CCC(CCCC(C)(C)C)C1 | c1cscn1 | 219.291 | 52.9825 | 0.66052 | 5 | 1 | 22 | 71.42 |
CON=CC1=C2SN=C(N)C2=CN1 | CON=Cc1[nH]cc2c(N)nsc12 | false | CCCCC1CCC2C(C)CCC12 | c1nsc2c[nH]cc12 | 196.235 | 52.9861 | 1.1869 | 5 | 2 | 21 | 76.29 |
NC1C2NC3CC(C3)NC(=S)NC12 | NC1C2NC(=S)NC3CC(C3)NC12 | false | CC1CC2CC(C2)CC2C(C)C2C1 | S=C1NC2CC(C2)NC2CC2N1 | 198.295 | 54.3665 | -1.3372 | 3 | 4 | 27 | 62.11 |
NC1=C(O)C2=C(S1)C=C(CO)N2O | Nc1sc2cc(CO)n(O)c2c1O | false | CCC1CC2CC(C)C(C)C2C1C | c1cc2sccc2[nH]1 | 200.219 | 48.9995 | 0.7202 | 6 | 4 | 21 | 91.64 |
CC1CC2=NSC(C)=C2C1(N)C#C | C#CC1(N)c2c(nsc2C)CC1C | false | CCC1(C)C(C)CC2CCC(C)C21 | c1snc2c1CCC2 | 192.287 | 54.4174 | 1.43092 | 3 | 1 | 25 | 38.91 |
CC1NC1CN=C1NC(=S)N2CC12 | CC1NC1CN=C1NC(=S)N2CC12 | true | CC1CC1CCC1CC(C)C2CC12 | S=C1NC(=NCC2CN2)C2CN12 | 196.279 | 54.9154 | -0.6825 | 3 | 2 | 25 | 49.34 |
CC=C1CN(N)C(=S)NC(=O)C1C | CC=C1CN(N)C(=S)NC(=O)C1C | true | CCC1CC(C)C(C)CC(C)C1C | C=C1CNC(=S)NC(=O)C1 | 199.279 | 54.5551 | 0.1592 | 3 | 2 | 26 | 58.36 |
NNC(=S)N(O)C=CC#CC1CO1 | NNC(=S)N(O)C=CC#CC1CO1 | true | CCC(C)C(C)CCCCC1CC1 | C1CO1 | 199.235 | 50.2026 | -0.6583 | 4 | 3 | 22 | 74.05 |
O=S1(=O)CC2NCC3OC3C2=CN1 | O=S1(=O)CC2NCC3OC3C2=CN1 | true | CC1(C)CCC2C(CCC3CC32)C1 | O=S1(=O)CC2NCC3OC3C2=CN1 | 202.235 | 45.4572 | -1.4575 | 4 | 2 | 23 | 70.73 |
CC1=C2C(NCC22CCCC2)=CS1 | Cc1scc2c1C1(CCCC1)CN2 | false | CC1CCC2CCC3(CCCC3)C12 | c1scc2c1NCC21CCCC1 | 193.315 | 57.6917 | 3.29382 | 2 | 1 | 28 | 12.03 |
NC1=C(OC=C1Cl)N1CC1C1CO1 | Nc1c(Cl)coc1N1CC1C1CO1 | false | CC1CCC(C2CC2C2CC2)C1C | c1coc(N2CC2C2CO2)c1 | 200.625 | 49.0044 | 1.1026 | 4 | 1 | 22 | 54.7 |
O=C1SC2=C(SN=C2)N1N=CC#C | C#CC=Nn1c(=O)sc2cnsc21 | false | CCCCC1C(C)CC2CCCC21 | O=c1[nH]c2sncc2s1 | 209.255 | 54.48 | 0.9866 | 6 | 0 | 16 | 47.25 |
COC1=C(Cl)C=CN1C1CNN=C1 | COc1c(Cl)ccn1C1C=NNC1 | false | CCC1C(C)CCC1C1CCCC1 | C1=NNCC1n1cccc1 | 199.641 | 51.5257 | 1.2802 | 4 | 1 | 23 | 38.55 |
CC=C(C)CC(N)C1=CNC=C1Cl | CC=C(C)CC(N)c1c[nH]cc1Cl | false | CCC(C)CC(C)C1CCCC1C | c1cc[nH]c1 | 198.697 | 56.7791 | 3.0242 | 1 | 2 | 28 | 41.81 |
CC=C(C=C)S(=O)(=O)C=NNC=O | C=CC(=CC)S(=O)(=O)C=NNC=O | false | CCCCCC(C)(C)C(CC)CC | 202.235 | 50.5655 | 0.1803 | 4 | 1 | 23 | 75.6 | |
NN=C1C(=C)OCC11COS1(=O)=O | C=C1OCC2(COS2(=O)=O)C1=NN | false | CCC1C(C)CCC12CCC2(C)C | C=C1OCC2(COS2(=O)=O)C1=N | 204.207 | 44.3172 | -1.0562 | 6 | 1 | 21 | 90.98 |
COC(CO)C1=C2C(C)OC2=NS1 | COC(CO)c1snc2c1C(C)O2 | false | CCC(CC)C1CCC2CC(C)C21 | c1snc2c1CO2 | 201.247 | 47.9928 | 1.2763 | 5 | 1 | 24 | 51.58 |
CC1=CCS(=O)(=O)N(CCN)NC1 | CC1=CCS(=O)(=O)N(CCN)NC1 | true | CCCC1CCC(C)CCC1(C)C | O=S1(=O)CC=CCNN1 | 205.283 | 51.3069 | -0.9586 | 4 | 2 | 28 | 75.43 |
NC1=C2NC3CC3CCNC(S2)=C1 | Nc1cc2sc1NC1CC1CCN2 | false | CC1CC2CCCC3CC3CC1C2 | c1cc2sc1NCCC1CC1N2 | 195.291 | 57.3558 | 1.9463 | 4 | 3 | 26 | 50.08 |
CC=C(C#C)N(C=NO)S(C)(=O)=O | C#CC(=CC)N(C=NO)S(C)(=O)=O | false | CCCC(C(CC)CC)C(C)(C)C | 202.235 | 49.5513 | 0.2025 | 4 | 1 | 23 | 69.97 | |
NC1=NSC2=C1CCOC(CO)C2 | Nc1nsc2c1CCOC(CO)C2 | false | CCC1CCCC2C(C)CCC2C1 | c1nsc2c1CCOCC2 | 200.263 | 50.7602 | 0.2014 | 5 | 2 | 25 | 68.37 |
CCC1C=CC2C=CNC(=S)NN12 | CCC1C=CC2C=CNC(=S)NN21 | false | CCC1CCC2CCCC(C)CC12 | S=C1NC=CC2C=CCN2N1 | 195.291 | 56.8554 | 0.9118 | 2 | 2 | 26 | 27.3 |
CN(C=NCC(=O)C1CO1)C(N)=S | CN(C=NCC(=O)C1CO1)C(N)=S | true | CC(C)C(C)CCCC(C)C1CC1 | C1CO1 | 201.251 | 52.6544 | -0.842 | 4 | 1 | 24 | 71.22 |
CC(C)(CCN)C(=N)NC(=S)NO | CC(C)(CCN)C(=N)NC(=S)NO | true | CCCC(C)(C)C(C)CC(C)CC | 204.299 | 55.835 | 0.19197 | 4 | 5 | 29 | 94.16 | |
CC(CO)C(C=C)C1=NC=C(O)S1 | C=CC(c1ncc(O)s1)C(C)CO | false | CCC(C)C(CC)C1CCC(C)C1 | c1cscn1 | 199.275 | 52.9666 | 1.7467 | 4 | 2 | 26 | 53.35 |
CC12CNC(=S)N1NC(C#C)C2O | C#CC1NN2C(=S)NCC2(C)C1O | false | CCC1CC2C(C)CCC2(C)C1C | S=C1NCC2CCNN12 | 197.263 | 52.6082 | -1.1839 | 3 | 3 | 24 | 47.53 |
NCCC(N)C1=C2C(O)CC2=CS1 | NCCC(N)c1scc2c1C(O)C2 | false | CCCC(C)C1CCC2CC(C)C21 | c1scc2c1CC2 | 198.291 | 53.5826 | 0.6862 | 4 | 3 | 27 | 72.27 |
O=CC1=CCOCC2=CSC(C1)=C2 | O=CC1=CCOCc2csc(c2)C1 | false | CCC1CCCCC2CCC(C1)C2 | C1=CCc2cc(cs2)COC1 | 194.255 | 51.826 | 1.9461 | 3 | 0 | 23 | 26.3 |
CCC(C1CC1)C1=C(C)NC(=O)S1 | CCC(c1sc(=O)[nH]c1C)C1CC1 | false | CCC(C1CC1)C1CC(C)CC1C | O=c1[nH]cc(CC2CC2)s1 | 197.303 | 55.4327 | 2.64842 | 2 | 1 | 28 | 32.86 |
NN1C(=O)NC2=C1SC1=C2CNC1 | Nn1c(=O)[nH]c2c3c(sc21)CNC3 | false | CC1CC2C3CCCC3CC2C1C | O=c1[nH]c2sc3c(c2[nH]1)CNC3 | 196.235 | 51.1298 | -0.2919 | 5 | 3 | 21 | 75.84 |
CON1CC2CC(CCO2)NC1=S | CON1CC2CC(CCO2)NC1=S | true | CCC1CC2CCCC(C2)CC1C | S=C1NCC2CC(CCO2)N1 | 202.279 | 52.2107 | 0.2855 | 3 | 1 | 27 | 33.73 |
CC=C(C1CCC1)N1SN=NC1=N | CC=C(C1CCC1)n1snnc1=N | false | CCC(C1CCC1)C1CCCC1C | C=C(C1CCC1)n1snnc1=N | 196.279 | 51.0417 | 1.47997 | 5 | 1 | 25 | 54.56 |
CC(=O)C(CN=C1SNN=N1)C#C | C#CC(CN=c1nn[nH]s1)C(C)=O | false | CCC(CCC1CCCC1)C(C)C | N=c1nn[nH]s1 | 196.235 | 47.6937 | -0.3947 | 5 | 1 | 21 | 71 |
CCN1C(=N)SC=C1N(C=N)C=O | CCn1c(N(C=N)C=O)csc1=N | false | CCC(CC)C1CCC(C)C1CC | N=c1[nH]ccs1 | 198.251 | 51.1644 | 0.61884 | 5 | 2 | 23 | 72.94 |
NCC=C(CC#C)C1=NC=C(N)S1 | C#CCC(=CCN)c1ncc(N)s1 | false | CCCC(CCC)C1CCC(C)C1 | c1cscn1 | 193.275 | 57.0078 | 1.0907 | 4 | 2 | 24 | 64.93 |
C=C1C2CN2CC=CC2=CSC1=N2 | C=C1c2nc(cs2)C=CCN2CC12 | false | CC1C2CCC(CCCC3CC31)C2 | C=C1c2nc(cs2)C=CCN2CC12 | 190.271 | 55.543 | 1.8673 | 3 | 0 | 23 | 15.9 |
CNC(=CS(O)(=O)=O)C(C)CC=C | C=CCC(C)C(=CS(=O)(=O)O)NC | false | CCCC(C)C(CC)CC(C)(C)C | 205.279 | 52.6693 | 1.1472 | 3 | 2 | 28 | 66.4 | |
CN(CC=O)N1C=C(Cl)C=C1CO | CN(CC=O)n1cc(Cl)cc1CO | false | CCCC(C)C1CC(C)CC1CC | c1cc[nH]c1 | 202.641 | 50.4368 | 0.4005 | 4 | 1 | 24 | 45.47 |
OC1C2(CC2N(N=C)S1(=O)=O)C=O | C=NN1C2CC2(C=O)C(O)S1(=O)=O | false | CCC1C2CC2(CC)C(C)C1(C)C | O=S1(=O)CC2CC2N1 | 204.207 | 43.2166 | -1.4766 | 5 | 1 | 21 | 87.04 |
CC1=CSC(=C1)C1C2NN=C(C)C12 | CC1=NNC2C1C2c1cc(C)cs1 | false | CC1CCC(C2C3CCC(C)C32)C1 | C1=NNC2C1C2c1cccs1 | 192.287 | 55.3197 | 2.11762 | 3 | 1 | 25 | 24.39 |
CNC1=C2CCOC=CN2SC1=O | CNc1c2n(sc1=O)C=COCC2 | false | CCC1C(C)CC2CCCCCC21 | O=c1cc2n(s1)C=COCC2 | 198.247 | 53.1117 | 0.9524 | 5 | 1 | 23 | 43.26 |
CN1C=C(C2CCC1C2)S(O)(=O)=O | CN1C=C(S(=O)(=O)O)C2CCC1C2 | false | CC1CC(C(C)(C)C)C2CCC1C2 | C1=CC2CCC(C2)N1 | 203.263 | 48.5236 | 0.8297 | 3 | 1 | 26 | 57.61 |
CC12CN(C1)C1=C(N2)C(CN)=CS1 | CC12CN(C1)c1scc(CN)c1N2 | false | CCC1CCC2C3CC(C)(C3)CC12 | c1cc2c(s1)N1CC(C1)N2 | 195.291 | 56.4511 | 1.211 | 4 | 2 | 26 | 41.29 |
CNC1=C2CC(=O)COC2=C(O)S1 | CNc1sc(O)c2c1CC(=O)CO2 | false | CCC1CC(C)C2CCC(C)CC12 | O=C1COc2cscc2C1 | 199.231 | 49.7365 | 0.9994 | 5 | 2 | 22 | 58.56 |
C=CCN(C=O)C1=C(N=CS1)C#N | C=CCN(C=O)c1scnc1C#N | false | CCCC(CC)C1CCCC1CC | c1cscn1 | 193.231 | 50.436 | 1.16358 | 4 | 0 | 20 | 56.99 |
CN(O)C(=S)N(C)CC=CCC=C | C=CCC=CCN(C)C(=S)N(C)O | false | CCCCCCC(C)C(C)C(C)C | 200.307 | 58.7315 | 1.6564 | 2 | 1 | 29 | 26.71 | |
CN(C1=CSN=N1)C1(CCC1)C#N | CN(c1csnn1)C1(C#N)CCC1 | false | CCC1(C(C)C2CCCC2)CCC1 | c1snnc1NC1CCC1 | 194.263 | 50.507 | 1.42058 | 5 | 0 | 23 | 52.81 |
CON=C(C=C)C1=NC(=N)N(C)S1 | C=CC(=NOC)c1nc(=N)n(C)s1 | false | CCCC(CC)C1CC(C)C(C)C1 | N=c1ncs[nH]1 | 198.251 | 50.6827 | 0.49757 | 6 | 1 | 23 | 63.26 |
NN1C2C3OC(CNS1(=O)=O)OC23 | NN1C2C3OC(CNS1(=O)=O)OC32 | false | CC1C2C3CC(CCC1(C)C)CC32 | O=S1(=O)NCC2OC3C(N1)C3O2 | 207.211 | 40.2709 | -2.4976 | 5 | 2 | 22 | 93.89 |
CNN(C(=S)NN)C(C)(CO)C#C | C#CC(C)(CO)N(NC)C(=S)NN | false | CCC(C)C(CC)C(C)(CC)CC | 202.283 | 55.1436 | -1.4448 | 4 | 4 | 27 | 73.55 | |
CN1C=NCC(O)(CNC1=S)C=C | C=CC1(O)CN=CN(C)C(=S)NC1 | false | CCC1(C)CCCC(C)C(C)CC1 | S=C1NC=NCCCN1 | 199.279 | 56.8695 | -0.2483 | 3 | 2 | 26 | 47.86 |
OC1=C(SN=C1)C=COCCC#C | C#CCCOC=Cc1sncc1O | false | CCCCCCCC1CCCC1C | c1cnsc1 | 195.243 | 52.2148 | 1.8593 | 4 | 1 | 22 | 42.35 |
O=S1(=O)NCCCN2CC3CC2C13 | O=S1(=O)NCCCN2CC3CC2C31 | false | CC1(C)CCCCC2CC3CC2C31 | O=S1(=O)NCCCN2CC3CC2C31 | 202.279 | 48.7955 | -0.6178 | 3 | 1 | 27 | 49.41 |
COCC1NC(=S)N2CCC(C)C12 | COCC1NC(=S)N2CCC(C)C12 | true | CCCC1CC(C)C2CCC(C)C12 | S=C1NCC2CCCN12 | 200.307 | 55.6727 | 0.5999 | 2 | 1 | 29 | 24.5 |
NC1CC1NS(=O)(=O)C1OCC1N | NC1CC1NS(=O)(=O)C1OCC1N | true | CC1CC1CC(C)(C)C1CCC1C | O=S(=O)(NC1CC1)C1CCO1 | 207.255 | 46.1513 | -2.311 | 5 | 3 | 26 | 107.44 |
OCCC1C2C3OC(OC23)S1(=O)=O | O=S1(=O)C2OC3C(O2)C3C1CCO | false | CCCC1C2C3CC(CC32)C1(C)C | O=S1(=O)CC2C3OC1OC23 | 206.219 | 41.4346 | -1.1368 | 5 | 1 | 23 | 72.83 |
CC(=O)NN=C1C=CC2=CSN=C12 | CC(=O)NN=C1C=Cc2csnc21 | false | CC(C)CCC1CCC2CCCC21 | N=C1C=Cc2csnc21 | 193.231 | 51.5017 | 1.0101 | 4 | 1 | 20 | 54.35 |
NC(=S)N1C2C3C(=C)C1CCC23O | C=C1C2CCC3(O)C1C3N2C(N)=S | false | CC(C)C1C2CCC3(C)C(C2C)C13 | C=C1C2CCC3C(N2)C13 | 196.275 | 53.0142 | -0.0063 | 2 | 2 | 25 | 49.49 |
OCC1NS(=O)(=O)CNC2COC12 | O=S1(=O)CNC2COC2C(CO)N1 | false | CCC1CC(C)(C)CCC2CCC21 | O=S1(=O)CNC2COC2CN1 | 208.239 | 44.46 | -2.4052 | 5 | 3 | 25 | 87.66 |
CCNS(=O)(=O)NC(=NN=C)C#C | C#CC(=NN=C)NS(=O)(=O)NCC | false | CCCC(CC)CC(C)(C)CCC | 202.239 | 51.5492 | -0.9224 | 4 | 2 | 23 | 82.92 | |
CN1CC=C(C(O)=O)C2=NSC=C12 | CN1CC=C(C(=O)O)c2nscc21 | false | CC(C)C1CCC(C)C2CCCC12 | C1=Cc2nscc2NC1 | 196.231 | 50.9968 | 1.0609 | 4 | 1 | 21 | 53.43 |
NC1=C(Cl)C2=C(N1)C(=C)C(O)C2=C | C=C1c2[nH]c(N)c(Cl)c2C(=C)C1O | false | CC1CC2C(C)C(C)C(C)C2C1C | C=C1CC(=C)c2[nH]ccc21 | 196.637 | 54.2899 | 1.6512 | 2 | 3 | 22 | 62.04 |
CCN(OC)C(=N)C1=C(O)SN=C1 | CCN(OC)C(=N)c1cnsc1O | false | CCC(CC)C(C)C1CCCC1C | c1cnsc1 | 201.251 | 49.9965 | 1.05737 | 5 | 2 | 24 | 69.44 |
CC1=C(SN=C1)C1(CO)CNC1=O | Cc1cnsc1C1(CO)CNC1=O | false | CCC1(C2CCCC2C)CCC1C | O=C1NCC1c1ccns1 | 198.247 | 48.6245 | -0.18858 | 4 | 2 | 23 | 62.22 |
CC1CC2C=CS(=O)(=O)NN2C1=O | CC1CC2C=CS(=O)(=O)NN2C1=O | true | CC1CC2CCC(C)(C)CC2C1C | O=C1CCC2C=CS(=O)(=O)NN12 | 202.235 | 45.6105 | -0.4149 | 3 | 1 | 23 | 66.48 |
C(CC1=CSC2=C1COC2)C1CO1 | c1sc2c(c1CCC1CO1)COC2 | false | C1CC2CCC(CCC3CC3)C2C1 | c1sc2c(c1CCC1CO1)COC2 | 196.271 | 50.873 | 2.1097 | 3 | 0 | 25 | 21.76 |
CC=CCC1(CCN)CS(=O)(=O)O1 | CC=CCC1(CCN)CS(=O)(=O)O1 | true | CCCCC1(CCC)CC(C)(C)C1 | O=S1(=O)CCO1 | 205.279 | 50.7052 | 0.4002 | 4 | 1 | 28 | 69.39 |
CC1C2CS(=O)(=O)OCC(C)(C)C12 | CC1C2CS(=O)(=O)OCC(C)(C)C12 | true | CC1C2CC(C)(C)CCC(C)(C)C12 | O=S1(=O)CC2CC2CCO1 | 204.291 | 49.6638 | 1.2547 | 3 | 0 | 29 | 43.37 |
CC(C=CC#N)C1=NSC(O)=C1C | Cc1c(C(C)C=CC#N)nsc1O | false | CCCCC(C)C1CCC(C)C1C | c1cnsc1 | 194.259 | 51.6838 | 2.3404 | 4 | 1 | 23 | 56.91 |
ON1C(=C)C2=C(C(=O)NC2)S1(=O)=O | C=C1C2=C(C(=O)NC2)S(=O)(=O)N1O | false | CC1CCC2C(C)C(C)C(C)(C)C12 | C=C1NS(=O)(=O)C2=C1CNC2=O | 202.191 | 41.721 | -1.0814 | 4 | 2 | 19 | 86.71 |
CC1=NNCC=C1OC1=CSN=C1 | CC1=NNCC=C1Oc1cnsc1 | false | CC1CCCCC1CC1CCCC1 | C1=NNCC=C1Oc1cnsc1 | 195.247 | 51.9367 | 1.3849 | 5 | 1 | 22 | 46.51 |
CC1(C)CNC2=C(NSC2=N)C1=C | C=C1c2[nH]sc(=N)c2NCC1(C)C | false | CC1CCC2C1CCC(C)(C)C2C | C=C1CCNc2c1[nH]sc2=N | 195.291 | 55.8291 | 2.02057 | 3 | 3 | 26 | 51.67 |
CC(=O)CC1CNC2=C1SC=C2C | CC(=O)CC1CNc2c(C)csc21 | false | CC(C)CC1CCC2C(C)CCC12 | c1cc2c(s1)CCN2 | 195.287 | 55.5847 | 2.54472 | 3 | 1 | 26 | 29.1 |
CC1NS(=O)(=O)C=C(C=NN)C1C | CC1NS(=O)(=O)C=C(C=NN)C1C | true | CCCC1CC(C)(C)CC(C)C1C | O=S1(=O)C=CCCN1 | 203.267 | 51.4439 | -0.2276 | 4 | 2 | 26 | 84.55 |
CN1C=NC(CN)C(=C)N(C)C1=S | C=C1C(CN)N=CN(C)C(=S)N1C | false | CCC1CCC(C)C(C)C(C)C1C | C=C1CN=CNC(=S)N1 | 198.295 | 58.5984 | 0.0178 | 3 | 1 | 27 | 44.86 |
CC(NCS(=O)(=O)C1CC1)C=NO | CC(C=NO)NCS(=O)(=O)C1CC1 | false | CCCC(C)CCC(C)(C)C1CC1 | C1CC1 | 206.267 | 49.685 | -0.0408 | 5 | 2 | 27 | 78.76 |
OCCN1C2C3C=CC1S(=O)(=O)C23 | O=S1(=O)C2C3C=CC1N(CCO)C32 | false | CCCC1C2C3CCC1C(C)(C)C32 | O=S1(=O)C2C=CC3C(N2)C31 | 201.247 | 46.7056 | -1.028 | 4 | 1 | 24 | 57.61 |
CCC=C(C)C1CN2C=CC(Cl)=C12 | CCC=C(C)C1Cn2ccc(Cl)c21 | false | CCCC(C)C1CC2CCC(C)C21 | c1cc2n(c1)CC2 | 195.693 | 56.231 | 3.595 | 1 | 0 | 27 | 4.93 |
CCC=C1C(N)C(=C)C2=C1C=CS2 | C=C1c2sccc2C(=CCC)C1N | false | CCCC1C(C)C(C)C2CCCC12 | C=C1CC(=C)c2sccc21 | 191.299 | 59.5964 | 2.8956 | 2 | 1 | 26 | 26.02 |
CNC1=NC2=C(SC=C2)N1N1CC1 | CNc1nc2ccsc2n1N1CC1 | false | CCC1CC2CCCC2C1C1CC1 | c1cc2ncn(N3CC3)c2s1 | 194.263 | 55.1077 | 1.0911 | 5 | 1 | 23 | 32.86 |
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