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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1CN2SN=C(C)C2=NOCO1 | CC1=NSN2CC(C)OCON=C12 | false | CC1CCCCC2C(C)CCC2C1 | C1=NSN2CCOCON=C12 | 201.251 | 51.34 | 1.0324 | 6 | 0 | 24 | 46.42 |
CCCC=C1CCNS(=O)(=O)C1=C | C=C1C(=CCCC)CCNS1(=O)=O | false | CCCCC1CCCC(C)(C)C1C | C=C1CCNS(=O)(=O)C1=C | 201.291 | 53.6705 | 1.5497 | 2 | 1 | 28 | 46.17 |
CNC1CC(=C)C(C)(C#N)S1(=O)=O | C=C1CC(NC)S(=O)(=O)C1(C)C#N | false | CCC1CC(C)C(C)(CC)C1(C)C | C=C1CCS(=O)(=O)C1 | 200.263 | 49.5425 | 0.18888 | 4 | 1 | 25 | 69.96 |
CC1CNC2CC2OS(=O)(=O)C1N | CC1CNC2CC2OS(=O)(=O)C1N | true | CC1CCC2CC2CC(C)(C)C1C | O=S1(=O)CCCNC2CC2O1 | 206.267 | 47.3399 | -1.0022 | 5 | 2 | 27 | 81.42 |
CN(CCC#C)C1=C(Cl)C(=O)NO1 | C#CCCN(C)c1o[nH]c(=O)c1Cl | false | CCCCC(C)C1CCC(C)C1C | O=c1cco[nH]1 | 200.625 | 51.0587 | 1.0808 | 3 | 1 | 22 | 49.24 |
O=S1(=O)C2CC=CCON=C1CN2 | O=S1(=O)C2=NOCC=CCC1NC2 | false | CC1(C)C2CCCCCCC1CC2 | O=S1(=O)C2=NOCC=CCC1NC2 | 202.235 | 47.8545 | -0.3795 | 5 | 1 | 23 | 67.76 |
CC1(O)CC1C(=C)N1SN=NC1=O | C=C(C1CC1(C)O)n1snnc1=O | false | CC1CCCC1C(C)C1CC1(C)C | C=C(C1CC1)n1snnc1=O | 199.235 | 48.2298 | -0.0586 | 6 | 1 | 22 | 68.01 |
OCC1NC(C1O)S(=O)(=O)C1CC1 | O=S(=O)(C1CC1)C1NC(CO)C1O | false | CCC1CC(C(C)(C)C2CC2)C1C | O=S(=O)(C1CC1)C1CCN1 | 207.251 | 45.7461 | -1.7853 | 5 | 3 | 26 | 86.63 |
CCC1=C(CCC(=O)C#C)C=NS1 | C#CC(=O)CCc1cnsc1CC | false | CCC(C)CCC1CCCC1CC | c1cnsc1 | 193.271 | 53.653 | 1.8404 | 3 | 0 | 24 | 29.96 |
CN(CC=C1CCS(=O)(=O)N1)N=C | C=NN(C)CC=C1CCS(=O)(=O)N1 | false | CCC(C)CCC1CCC(C)(C)C1 | C=C1CCS(=O)(=O)N1 | 203.267 | 51.8015 | -0.2592 | 4 | 1 | 26 | 61.77 |
CC1(C)NC2=C(CNCC2)S1(=O)=O | CC1(C)NC2=C(CNCC2)S1(=O)=O | true | CC1(C)CC2CCCCC2C1(C)C | O=S1(=O)CNC2=C1CNCC2 | 202.279 | 50.6472 | -0.0546 | 4 | 2 | 27 | 58.2 |
CN1C(C=CC1(C)C#C)S(N)(=O)=O | C#CC1(C)C=CC(S(N)(=O)=O)N1C | false | CCC1(C)CCC(C(C)(C)C)C1C | C1=CCNC1 | 200.263 | 51.0362 | -0.5055 | 3 | 1 | 25 | 63.4 |
OC1CS(=O)(=O)CC2NC1C1OC21 | O=S1(=O)CC(O)C2NC(C1)C1OC21 | false | CC1CC(C)(C)CC2CC1C1CC21 | O=S1(=O)CCC2NC(C1)C1OC21 | 205.235 | 44.0333 | -2.1165 | 5 | 2 | 24 | 78.93 |
CCNCS(=O)(=O)COC(=O)NC | CCNCS(=O)(=O)COC(=O)NC | true | CCCCC(C)(C)CCC(C)CC | 210.255 | 47.8712 | -0.7183 | 5 | 2 | 27 | 84.5 | |
CC(CO)NC(=N)N1SC=CC1=O | CC(CO)NC(=N)n1sccc1=O | false | CCC(C)CC(C)C1CCCC1C | O=c1ccs[nH]1 | 201.251 | 51.3872 | -0.33693 | 5 | 3 | 24 | 78.11 |
COC=CN(O)S(=O)(=O)C(C)CN | COC=CN(O)S(=O)(=O)C(C)CN | true | CCCCC(C)C(C)(C)C(C)CC | 210.255 | 47.2107 | -0.5278 | 5 | 2 | 27 | 92.86 | |
O=CNC1CNC2=CSN=C2C1=O | O=CNC1CNc2csnc2C1=O | false | CCCC1CCC2CCCC2C1C | O=C1CCNc2csnc21 | 197.219 | 47.9219 | -0.1341 | 5 | 2 | 20 | 71.09 |
CC1=C(C)C2NC(=S)N(N)CC2C1 | CC1=C(C)C2NC(=S)N(N)CC2C1 | true | CC1CC2CC(C)C(C)C2CC1C | S=C1NCC2CC=CC2N1 | 197.307 | 56.8961 | 0.7751 | 2 | 2 | 28 | 41.29 |
CC1CC(C(C)C1=C)C1=NC=NS1 | C=C1C(C)CC(c2ncns2)C1C | false | CC1CC(C2CCCC2)C(C)C1C | C=C1CCC(c2ncns2)C1 | 194.303 | 54.735 | 2.8538 | 3 | 0 | 27 | 25.78 |
CNC(CNS(=O)(=O)CN)COC | CNC(CNS(=O)(=O)CN)COC | true | CCCC(CC)CCC(C)(C)CC | 211.287 | 50.7006 | -1.9436 | 5 | 3 | 30 | 93.45 | |
COC(=C)C1(C)CN1NC(=S)NN | C=C(OC)C1(C)CN1NC(=S)NN | false | CCC(C)CC1CC1(C)C(C)CC | C1CN1 | 202.283 | 54.3168 | -0.5264 | 4 | 3 | 27 | 62.32 |
CCCC(=O)C(=O)N1C=CC(Cl)=C1 | CCCC(=O)C(=O)n1ccc(Cl)c1 | false | CCCC(C)C(C)C1CCC(C)C1 | c1cc[nH]c1 | 199.637 | 49.9835 | 2.1509 | 3 | 0 | 23 | 39.07 |
CC(C)C1=C2C(=C)C(C)OC2=CS1 | C=C1c2c(csc2C(C)C)OC1C | false | CC(C)C1CCC2CC(C)C(C)C21 | C=C1COc2cscc21 | 194.299 | 57.532 | 3.6656 | 2 | 0 | 27 | 9.23 |
CC1=NNCS(=O)(=O)OCCC#C1 | CC1=NNCS(=O)(=O)OCCC#C1 | true | CC1CCCCCC(C)(C)CCC1 | O=S1(=O)CNN=CC#CCCO1 | 202.235 | 48.3765 | -0.3371 | 5 | 1 | 23 | 67.76 |
CCN1C(=S)NCC(N)C(=C)C1=C | C=C1C(=C)N(CC)C(=S)NCC1N | false | CCC1C(C)CCC(C)C(C)C1C | C=C1CCNC(=S)NC1=C | 197.307 | 59.2361 | 0.5936 | 2 | 2 | 28 | 41.29 |
CC12CC=CC1=CS(=O)(=O)N2C=C | C=CN1C2(C)CC=CC2=CS1(=O)=O | false | CCC1C(C)(C)CC2CCCC21C | O=S1(=O)C=C2C=CCC2N1 | 197.259 | 51.2008 | 1.3778 | 2 | 0 | 24 | 37.38 |
CC1=CC(CCNC(=S)N1)NC=N | CC1=CC(NC=N)CCNC(=S)N1 | false | CCCC1CCCC(C)CC(C)C1 | S=C1NC=CCCCN1 | 198.295 | 57.8178 | 0.32327 | 2 | 4 | 27 | 59.94 |
CC=CC1CC(N)C=NNS1(=O)=O | CC=CC1CC(N)C=NNS1(=O)=O | true | CCCC1CC(C)CCCC1(C)C | O=S1(=O)CCCC=NN1 | 203.267 | 51.7419 | -0.4327 | 4 | 2 | 26 | 84.55 |
OC1CCN2C(=N)SC(CC=C)=C12 | C=CCc1sc(=N)n2c1C(O)CC2 | false | CCCC1CC(C)C2CCC(C)C12 | N=c1scc2n1CCC2 | 196.275 | 51.6415 | 1.19467 | 4 | 2 | 25 | 49.01 |
CCC1=C2C(Cl)=C(NC2=CO1)C=C | C=Cc1[nH]c2coc(CC)c2c1Cl | false | CCC1CC2CCC(CC)C2C1C | c1cc2cocc2[nH]1 | 195.649 | 55.0437 | 3.6197 | 1 | 1 | 23 | 28.93 |
N=C1NC2=NCC3(CC3)C=CN2S1 | N=C1NC2=NCC3(C=CN2S1)CC3 | false | CC1CC2CCC3(CCC2C1)CC3 | N=C1NC2=NCC3(C=CN2S1)CC3 | 194.263 | 53.4014 | 1.13807 | 4 | 2 | 23 | 51.48 |
NC1CC(CO)C2=C(C=CS2)C1N | NC1CC(CO)c2sccc2C1N | false | CCC1CC(C)C(C)C2CCCC12 | c1cc2c(s1)CCCC2 | 198.291 | 53.6666 | 0.5548 | 4 | 3 | 27 | 72.27 |
CCC(C=C(C)C)C1=CSC(=O)S1 | CCC(C=C(C)C)c1csc(=O)s1 | false | CCC(CC(C)C)C1CCC(C)C1 | O=c1sccs1 | 214.355 | 60.929 | 3.6296 | 3 | 0 | 27 | 17.07 |
CC1CON=C1S(=O)(=O)C(C)=NO | CC(=NO)S(=O)(=O)C1=NOCC1C | false | CCC(C)C(C)(C)C1CCCC1C | C1=NOCC1 | 206.223 | 46.3663 | 0.1886 | 6 | 1 | 23 | 88.32 |
CC1OS(=O)(=O)C2=COC(=N)N=C12 | CC1OS(=O)(=O)c2coc(=N)nc21 | false | CC1CCC2C(C1)C(C)CC2(C)C | N=c1nc2c(co1)S(=O)(=O)OC2 | 202.191 | 39.0435 | -0.06603 | 6 | 1 | 19 | 93.25 |
CC(=O)NC1(C)CNCS(=O)(=O)C1 | CC(=O)NC1(C)CNCS(=O)(=O)C1 | true | CC(C)CC1(C)CCCC(C)(C)C1 | O=S1(=O)CCCNC1 | 206.267 | 48.8782 | -1.1433 | 4 | 2 | 27 | 75.27 |
CCC1=C(N)NN2OC(=O)C(Cl)=C12 | CCc1c(N)[nH]n2oc(=O)c(Cl)c12 | false | CCC1C(C)CC2CC(C)C(C)C21 | O=c1cc2cc[nH]n2o1 | 201.613 | 49.0841 | 1.0186 | 4 | 2 | 21 | 76.43 |
CCC1CONC(=S)NN=C1OC | CCC1CONC(=S)NN=C1OC | true | CCC1CCCC(C)CCC1CC | S=C1NN=CCCON1 | 203.267 | 53.0464 | 0.3818 | 4 | 2 | 26 | 54.88 |
OC1=CC=C(C=C1Cl)C1=NNN=N1 | Oc1ccc(-c2nn[nH]n2)cc1Cl | false | CC1CCC(C2CCCC2)CC1C | c1ccc(-c2nn[nH]n2)cc1 | 196.597 | 46.2885 | 1.2257 | 4 | 2 | 18 | 74.69 |
CC12OS(=O)(=O)C3C1CN3CC=C2 | CC12C=CCN3CC1C3S(=O)(=O)O2 | false | CC1(C)CC2(C)CCCC3CC2C31 | O=S1(=O)OC2C=CCN3CC2C31 | 201.247 | 46.4008 | -0.0672 | 4 | 0 | 24 | 46.61 |
CC1(C)CC(O)C1C1=CC(=O)SN1 | CC1(C)CC(O)C1c1cc(=O)s[nH]1 | false | CC1CCC(C2C(C)CC2(C)C)C1 | O=c1cc(C2CCC2)[nH]s1 | 199.275 | 52.0855 | 1.3108 | 3 | 2 | 26 | 53.09 |
CC1(N)CNN2C(=S)NOC3CC123 | CC1(N)CNN2C(=S)NOC3CC321 | false | CC1CCC2CC23C1CCC3(C)C | S=C1NOC2CC23CCNN13 | 200.267 | 50.3888 | -1.1452 | 4 | 3 | 25 | 62.55 |
CC1C(N)CC1C1=C(N)SC=C1O | CC1C(N)CC1c1c(O)csc1N | false | CC1CC(C2C(C)CCC2C)C1C | c1cc(C2CCC2)cs1 | 198.291 | 54.8936 | 1.4866 | 4 | 3 | 27 | 72.27 |
CC1=CC=C2C(NC(=N)S2(=O)=O)=C1 | Cc1ccc2c(c1)NC(=N)S2(=O)=O | false | CC1CCC2C(C1)CC(C)C2(C)C | N=C1Nc2ccccc2S1(=O)=O | 196.231 | 49.7142 | 1.12899 | 3 | 2 | 21 | 70.02 |
CC1C(=C)CC(CS1(=O)=O)=CC#N | C=C1CC(=CC#N)CS(=O)(=O)C1C | false | CCCC1CC(C)C(C)C(C)(C)C1 | C=C1CC(=C)CS(=O)(=O)C1 | 197.259 | 50.7018 | 1.19958 | 3 | 0 | 24 | 57.93 |
N#CC1=C2SC(=NC2=CN1)N1CC1 | N#Cc1[nH]cc2nc(N3CC3)sc12 | false | CCC1CCC2CC(C3CC3)CC12 | c1[nH]cc2sc(N3CC3)nc12 | 190.231 | 50.8987 | 1.31608 | 4 | 1 | 19 | 55.48 |
OCC1C=CC23NC(=S)NC12C3O | OCC1C=CC23NC(=S)NC12C3O | true | CCC1CCC23CC(C)CC12C3C | S=C1NC23C=CCC2(C3)N1 | 198.247 | 50.054 | -1.5055 | 3 | 4 | 23 | 64.52 |
CCCC(NC(N)=S)C1NC1C#N | CCCC(NC(N)=S)C1NC1C#N | true | CCCC(CC(C)C)C1CC1CC | C1CN1 | 198.295 | 54.9418 | -0.14772 | 3 | 3 | 27 | 83.78 |
ON1SC2=CC1=NNC=NCC=C2 | ON1SC2=CC1=NNC=NCC=C2 | true | CC1CC2CCCCCCCC1C2 | C1=CC2=CC(=NNC=NC1)NS2 | 196.235 | 52.3692 | 0.7245 | 6 | 2 | 21 | 60.22 |
CCOCCC(C)(N)C1=NSC=C1 | CCOCCC(C)(N)c1ccsn1 | false | CCCCCC(C)(C)C1CCCC1 | c1cnsc1 | 200.307 | 54.7634 | 1.7436 | 4 | 1 | 29 | 48.14 |
NN=C1CCC2(CNC(=S)N12)C=C | C=CC12CCC(=NN)N1C(=S)NC2 | false | CCC1CCC2(CC)CCC(C)C12 | N=C1CCC2CNC(=S)N12 | 196.279 | 56.2241 | 0.1673 | 3 | 2 | 25 | 53.65 |
O=C1SN2OC=CC(C3CC3)C2=N1 | O=c1nc2n(s1)OC=CC2C1CC1 | false | CC1CC2CCCC(C3CC3)C2C1 | O=c1nc2n(s1)OC=CC2C1CC1 | 196.231 | 47.559 | 0.7543 | 5 | 0 | 21 | 44.12 |
O=S1(=O)OCC2=CSC(CC#C1)=C2 | O=S1(=O)C#CCc2cc(cs2)CO1 | false | CC1(C)CCCC2CCC(CC1)C2 | O=S1(=O)C#CCc2cc(cs2)CO1 | 214.267 | 49.5078 | 1.1115 | 4 | 0 | 19 | 43.37 |
CCN(C)C(=S)N(C)C(=C)NC=O | C=C(NC=O)N(C)C(=S)N(C)CC | false | CCCC(C)C(C)C(C)C(C)CC | 201.295 | 57.0047 | 0.372 | 2 | 1 | 28 | 35.58 | |
O=C(CNC1CNC(=S)NC1)C#N | N#CC(=O)CNC1CNC(=S)NC1 | false | CCC(C)CCC1CCC(C)CC1 | S=C1NCCCN1 | 198.251 | 51.0141 | -1.48502 | 4 | 3 | 23 | 76.95 |
CC1(CO)CNC(=S)N1C(=N)CN | CC1(CO)CNC(=S)N1C(=N)CN | true | CCC(C)C1C(C)CCC1(C)CC | S=C1NCCN1 | 202.283 | 54.7116 | -1.13653 | 4 | 4 | 27 | 85.37 |
CC1=C(C=C2SC(=CN12)C#C)C#N | C#Cc1cn2c(C)c(C#N)cc2s1 | false | CCC1CC2CC(CC)C(C)C2C1 | c1cc2sccn2c1 | 186.239 | 52.661 | 2.1622 | 3 | 0 | 19 | 28.2 |
C1OC11C=NNCCC2=CC=C1S2 | C1=NNCCc2ccc(s2)C12CO2 | false | C1CCC2CCC(C2)C2(CC1)CC2 | C1=NNCCc2ccc(s2)C12CO2 | 194.259 | 52.1477 | 1.1051 | 4 | 1 | 23 | 36.92 |
CC(N)C1NS(=O)(=O)C2CCCC12 | CC(N)C1NS(=O)(=O)C2CCCC12 | true | CC(C)C1CC(C)(C)C2CCCC12 | O=S1(=O)NCC2CCCC21 | 204.295 | 50.6219 | -0.1961 | 3 | 2 | 29 | 72.19 |
CC(O)CC=C1COC2=C1SC=C2 | CC(O)CC=C1COc2ccsc21 | false | CC(C)CCC1CCC2CCCC21 | C=C1COc2ccsc21 | 196.271 | 54.0888 | 2.2948 | 3 | 1 | 25 | 29.46 |
CN(C=N)N=CS(=O)(=O)CCCO | CN(C=N)N=CS(=O)(=O)CCCO | true | CCCCC(C)(C)CCC(C)CC | 207.255 | 50.5283 | -0.73423 | 5 | 2 | 26 | 93.82 | |
CC1CCNC2=C(Cl)C=CN2C1=N | CC1CCNc2c(Cl)ccn2C1=N | false | CC1CCCC2C(C)CCC2C1C | N=C1CCCNc2cccn21 | 197.669 | 54.8374 | 2.41857 | 3 | 2 | 25 | 40.81 |
CNC1=NC(CC=C)=NC(N)=C1Cl | C=CCc1nc(N)c(Cl)c(NC)n1 | false | CCCC1CC(C)C(C)C(CC)C1 | c1cncnc1 | 198.657 | 54.9021 | 1.4824 | 4 | 2 | 24 | 63.83 |
C=CC1CC2C3NS(=O)(=O)CC23N1 | C=CC1CC2C3NS(=O)(=O)CC23N1 | true | CCC1CC2C3CC(C)(C)CC23C1 | O=S1(=O)CC23NCCC2C3N1 | 200.263 | 48.6692 | -0.7955 | 3 | 2 | 25 | 58.2 |
CNC1=NC(C)(C)CS(=O)(=O)N1C | CNC1=NC(C)(C)CS(=O)(=O)N1C | true | CCC1CC(C)(C)CC(C)(C)C1C | O=S1(=O)CCN=CN1 | 205.283 | 52.1235 | -0.3844 | 4 | 1 | 28 | 61.77 |
C=CC1OC(C(=C)O1)C1=NSN=N1 | C=CC1OC(=C)C(c2nnsn2)O1 | false | CCC1CC(C)C(C2CCCC2)C1 | C=C1OCOC1c1nnsn1 | 197.219 | 45.74 | 1.0468 | 6 | 0 | 20 | 57.13 |
CC#CC1N(O)C(=N)C2=C1SN=C2 | CC#CC1c2sncc2C(=N)N1O | false | CCCC1C(C)C(C)C2CCCC12 | N=C1NCc2sncc21 | 193.231 | 48.7592 | 1.23767 | 4 | 2 | 20 | 60.21 |
CC1OC1C=CC(=C)CS(O)(=O)=O | C=C(C=CC1OC1C)CS(=O)(=O)O | false | CC(CCC1CC1C)CC(C)(C)C | C1CO1 | 204.247 | 49.0306 | 0.7739 | 3 | 1 | 25 | 66.9 |
CS(=O)(=O)C(=C)C=CNC(=O)C#N | C=C(C=CNC(=O)C#N)S(C)(=O)=O | false | CCC(C)CCCC(C)C(C)(C)C | 200.219 | 46.8795 | -0.30182 | 4 | 1 | 21 | 87.03 | |
OC1C(=C)C23CC2N=CN3S1(=O)=O | C=C1C(O)S(=O)(=O)N2C=NC3CC132 | false | CC1C(C)C23CC2CCC3C1(C)C | C=C1CS(=O)(=O)N2C=NC3CC132 | 200.219 | 45.5336 | -0.9406 | 4 | 1 | 21 | 69.97 |
CNN=C(NCC=C)C1=CSC=N1 | C=CCNC(=NNC)c1cscn1 | false | CCCCC(CCC)C1CCCC1 | c1cscn1 | 196.279 | 55.9104 | 0.7997 | 4 | 2 | 25 | 49.31 |
CCCN1C(CC2=C1SC=N2)=NC | CCCN1C(=NC)Cc2ncsc21 | false | CCCC1C(CC)CC2CCCC21 | N=C1Cc2ncsc2N1 | 195.291 | 56.814 | 1.9439 | 3 | 0 | 26 | 28.49 |
O=S1(=O)NC2C1CN1C=NCC=C21 | O=S1(=O)NC2C3=CCN=CN3CC21 | false | CC1(C)CC2C3CCCCC3CC21 | O=S1(=O)NC2C3=CCN=CN3CC21 | 199.235 | 47.7795 | -1.102 | 4 | 1 | 22 | 61.77 |
OC1CC(C=C1)C1OC2=NSC=C12 | OC1C=CC(C2Oc3nscc32)C1 | false | CC1CCC(C2CC3CCCC32)C1 | C1=CC(C2Oc3nscc32)CC1 | 195.243 | 48.7368 | 1.5136 | 4 | 1 | 22 | 42.35 |
O=CC1=NN=CN1CS(=O)(=O)C#C | C#CS(=O)(=O)Cn1cnnc1C=O | false | CCC1CCCC1CC(C)(C)CC | c1nnc[nH]1 | 199.191 | 43.1623 | -0.9464 | 6 | 0 | 18 | 81.92 |
CC=C(C)C1C(C)(O)C(C)S1(=O)=O | CC=C(C)C1C(C)(O)C(C)S1(=O)=O | true | CCC(C)C1C(C)(C)C(C)C1(C)C | O=S1(=O)CCC1 | 204.291 | 52.2246 | 0.8891 | 3 | 1 | 29 | 54.37 |
ONC(=S)NC1C2C=CC(C=O)C12 | O=CC1C=CC2C(NC(=S)NO)C12 | false | CCC(C)CC1C2CCC(CC)C21 | C1=CC2CC2C1 | 198.247 | 50.1179 | -0.1608 | 3 | 3 | 23 | 61.36 |
ON1CC(=C)C(CC#N)NS1(=O)=O | C=C1CN(O)S(=O)(=O)NC1CC#N | false | CCCC1CC(C)(C)C(C)CC1C | C=C1CNS(=O)(=O)NC1 | 203.223 | 43.706 | -0.63592 | 4 | 2 | 22 | 93.43 |
NC(=S)NN1CC=CCCC(O)C1 | NC(=S)NN1CC=CCCC(O)C1 | true | CC(C)CC1CCCCCC(C)C1 | C1=CCNCCCC1 | 201.295 | 55.8749 | -0.2525 | 3 | 3 | 28 | 61.52 |
CC1N(C=C(C)C1=NO)C(=S)NO | CC1=CN(C(=S)NO)C(C)C1=NO | false | CCC(C)C1CC(C)C(CC)C1C | N=C1C=CNC1 | 201.251 | 51.7997 | 0.6882 | 4 | 3 | 24 | 68.09 |
COC1C(N)C2C1CCN2C(N)=S | COC1C(N)C2C1CCN2C(N)=S | true | CCC1C(C)C2C(C(C)C)CCC12 | C1CC2CCC2N1 | 201.295 | 54.1588 | -0.7236 | 3 | 2 | 28 | 64.51 |
C=C1OCC2=NNCC3=CSC1=C23 | C=C1OCC2=NNCc3csc1c32 | false | CC1CCC2CCCC3CCC1C23 | C=C1OCC2=NNCc3csc1c32 | 192.243 | 52.6817 | 1.5563 | 4 | 1 | 21 | 33.62 |
CC(CO)N(N(C)C(C)=O)C(N)=S | CC(=O)N(C)N(C(N)=S)C(C)CO | false | CCC(C)C(C(C)C)C(C)C(C)C | 205.283 | 53.6162 | -0.6939 | 3 | 2 | 28 | 69.8 | |
CNNC(=O)C1=C(Cl)C(O)=C(C)S1 | CNNC(=O)c1sc(C)c(O)c1Cl | false | CCCC(C)C1CC(C)C(C)C1C | c1ccsc1 | 220.681 | 52.2567 | 1.27972 | 4 | 3 | 22 | 61.36 |
CCN1C(=O)SC2=C1C(CO2)C#N | CCn1c2c(sc1=O)OCC2C#N | false | CCC1CCC2CC(C)C(CC)C12 | O=c1[nH]c2c(s1)OCC2 | 196.231 | 48.102 | 0.92928 | 5 | 0 | 21 | 55.02 |
CCC1=CN2C(=S)NC(C)C2=C1O | CCc1cn2c(c1O)C(C)NC2=S | false | CCC1CC2C(C)CC(C)C2C1C | S=C1NCc2cccn21 | 196.275 | 55.0215 | 1.5533 | 3 | 2 | 25 | 37.19 |
NC12C(O)C1OCC2(N)S(N)(=O)=O | NC12C(O)C1OCC2(N)S(N)(=O)=O | true | CC1C2CCC(C)(C(C)(C)C)C12C | C1CC2CC2O1 | 209.227 | 42.6908 | -3.5993 | 6 | 4 | 24 | 141.66 |
ClC1=CSC(C#CC(=C)C#C)=C1Cl | C#CC(=C)C#Cc1scc(Cl)c1Cl | false | CCC(C)CCC1CCC(C)C1C | c1ccsc1 | 227.115 | 59.19 | 3.5958 | 1 | 0 | 17 | 0 |
C=CC(=C)C1(CCN1)C1=CSC=N1 | C=CC(=C)C1(c2cscn2)CCN1 | false | CCC(C)C1(C2CCCC2)CCC1 | c1nc(C2CCN2)cs1 | 192.287 | 55.7487 | 2.0739 | 3 | 1 | 25 | 24.92 |
CC12OC3OC1C(C=O)C2S3(=O)=O | CC12OC3OC1C(C=O)C2S3(=O)=O | true | CCC1C2CC3CC2(C)C1C3(C)C | O=S1(=O)C2OC3CC1C3O2 | 204.203 | 40.4128 | -0.9302 | 5 | 0 | 21 | 69.67 |
CC1=NC2=NC3(CO)CC3NN2S1 | CC1=NC2=NC3(CO)CC3NN2S1 | true | CCC12CC3CC(C)CC3CC1C2 | C1=NC2=NC3CC3NN2S1 | 198.251 | 51.3315 | -0.2538 | 6 | 2 | 23 | 60.22 |
COS(=O)(=O)C1=CC(=C)C=CC1=O | C=C1C=CC(=O)C(S(=O)(=O)OC)=C1 | false | CCC(C)(C)C1CC(C)CCC1C | C=C1C=CC(=O)C=C1 | 200.215 | 47.2988 | 0.5416 | 4 | 0 | 21 | 60.44 |
C=CC=C1OCC(CC#N)S1(=O)=O | C=CC=C1OCC(CC#N)S1(=O)=O | true | CCCC1CCC(CCC)C1(C)C | C=C1OCCS1(=O)=O | 199.231 | 47.1698 | 0.74108 | 4 | 0 | 22 | 67.16 |
CC1(C=NO)C(O)(CS1(=O)=O)C#C | C#CC1(O)CS(=O)(=O)C1(C)C=NO | false | CCCC1(C)C(C)(C)CC1(C)CC | O=S1(=O)CCC1 | 203.219 | 46.2531 | -1.0022 | 5 | 2 | 22 | 86.96 |
NCC(C1=CSN=C1)C1=NSN=C1 | NCC(c1cnsc1)c1cnsn1 | false | CCC(C1CCCC1)C1CCCC1 | c1nscc1Cc1cnsn1 | 212.303 | 52.9204 | 1.0852 | 6 | 1 | 21 | 64.69 |
COC1(CNC2=CSC=C2O1)C=O | COC1(C=O)CNc2cscc2O1 | false | CCC1(CC)CCC2CCCC2C1 | c1scc2c1NCCO2 | 199.231 | 49.2407 | 1.094 | 5 | 1 | 22 | 47.56 |
CN1CC1C(C=O)C(O)S(C)(=O)=O | CN1CC1C(C=O)C(O)S(C)(=O)=O | true | CCC(C1CC1C)C(C)C(C)(C)C | C1CN1 | 207.251 | 46.8226 | -1.5215 | 5 | 1 | 26 | 74.45 |
COS(=O)(=O)C(N)C(C)(C)C(C)C | COS(=O)(=O)C(N)C(C)(C)C(C)C | true | CCC(C)(C)C(C)C(C)(C)C(C)C | 209.311 | 52.5232 | 0.9296 | 4 | 1 | 32 | 69.39 | |
CC(C)C1=CC(C)C2C1N2C(N)=S | CC(C)C1=CC(C)C2C1N2C(N)=S | true | CC(C)C1CC(C)C2C(C(C)C)C12 | C1=CC2NC2C1 | 196.319 | 58.2854 | 1.5149 | 1 | 1 | 29 | 29.03 |
NC1=C(Cl)C2=C(CCN3CCC23)N1 | Nc1[nH]c2c(c1Cl)C1CCN1CC2 | false | CC1CC2CCC3CCC3C2C1C | c1cc2c([nH]1)CCN1CCC21 | 197.669 | 52.8501 | 1.5532 | 2 | 2 | 25 | 45.05 |
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