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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(=O)N1C=CC2CCCN2C1=S | CC(=O)N1C=CC2CCCN2C1=S | true | CC(C)C1CCC2CCCC2C1C | S=C1NC=CC2CCCN12 | 196.275 | 53.986 | 1.1115 | 2 | 0 | 25 | 23.55 |
CC1=NNC(C1N)C1=CC(Cl)=CN1 | CC1=NNC(c2cc(Cl)c[nH]2)C1N | false | CC1CCC(C2CCC(C)C2C)C1 | C1=NNC(c2ccc[nH]2)C1 | 198.657 | 52.7638 | 1.0156 | 3 | 3 | 24 | 66.2 |
CCC1OC=CC1N1SC(=O)C=N1 | CCC1OC=CC1n1ncc(=O)s1 | false | CCC1CCCC1C1CCC(C)C1 | O=c1cnn(C2C=COC2)s1 | 198.247 | 49.715 | 1.1684 | 5 | 0 | 23 | 44.12 |
CC(C)(O)C1=CSC(N)=C1[N+]([O-])=O | CC(C)(O)c1csc(N)c1[N+](=O)[O-] | false | CC(C)C1C(C)CCC1C(C)(C)C | c1ccsc1 | 202.235 | 50.6306 | 1.4659 | 5 | 2 | 23 | 89.39 |
CC(C=O)C(C#C)C(O)S(O)(=O)=O | C#CC(C(C)C=O)C(O)S(=O)(=O)O | false | CCC(C)C(CC)C(C)C(C)(C)C | 206.219 | 45.1064 | -0.723 | 4 | 2 | 23 | 91.67 | |
O=C1SNC2=C1OC1=CCCC=C21 | O=c1s[nH]c2c3c(oc12)=CCCC=3 | false | CC1CCC2C1CC1CCCCC12 | O=c1s[nH]c2c3c(oc12)=CCCC=3 | 193.227 | 52.1257 | 0.5374 | 3 | 1 | 20 | 46 |
CC=CN1OCC2(COC2)NC1=S | CC=CN1OCC2(COC2)NC1=S | true | CCCC1CCC2(CCC2)CC1C | S=C1NOCC2(COC2)N1 | 200.263 | 51.8887 | 0.4107 | 3 | 1 | 25 | 33.73 |
CC1CC(C)C2=C(C#C)C(Cl)=CN12 | C#Cc1c(Cl)cn2c1C(C)CC2C | false | CCC1C(C)CC2C(C)CC(C)C12 | c1cc2n(c1)CCC2 | 193.677 | 55.12 | 3.191 | 1 | 0 | 25 | 4.93 |
CCCC(=O)C(=N)NC1=NC=CS1 | CCCC(=O)C(=N)Nc1nccs1 | false | CCCC(C)C(C)CC1CCCC1 | c1cscn1 | 197.263 | 53.3784 | 1.90147 | 4 | 2 | 24 | 65.84 |
NC1=CS(=O)(=O)C2(CO2)C2CC2C1 | NC1=CS(=O)(=O)C2(CO2)C2CC2C1 | true | CC1CC2CC2C2(CC2)C(C)(C)C1 | O=S1(=O)C=CCC2CC2C12CO2 | 201.247 | 46.0872 | -0.0324 | 4 | 1 | 24 | 72.69 |
CC1=C(OCCN)OC(C#C)=C1Cl | C#Cc1oc(OCCN)c(C)c1Cl | false | CCCCC1CC(CC)C(C)C1C | c1ccoc1 | 199.637 | 50.9394 | 1.56022 | 3 | 1 | 23 | 48.39 |
CC1=CC2=C(S1)C(CO)=CC=CC2 | Cc1cc2c(s1)C(CO)=CC=CC2 | false | CCC1CCCCC2CC(C)CC12 | C1=CCc2ccsc2C=C1 | 192.283 | 56.9628 | 2.54452 | 2 | 1 | 25 | 20.23 |
C=C(CC#N)N=C1CS(=O)(=O)ON1 | C=C(CC#N)N=C1CS(=O)(=O)ON1 | true | CCCC(C)CC1CCC(C)(C)C1 | N=C1CS(=O)(=O)ON1 | 201.207 | 44.8125 | -0.32312 | 5 | 1 | 20 | 91.55 |
NC1C=CCC#CCC2=C1SC=N2 | NC1C=CCC#CCc2ncsc21 | false | CC1CCCCCCC2CCCC12 | C1#CCc2ncsc2CC=CC1 | 190.271 | 54.2794 | 1.6487 | 3 | 1 | 23 | 38.91 |
CC1(CC2CO2)N=CNCS1(=O)=O | CC1(CC2CO2)N=CNCS1(=O)=O | true | CC1(C)CCCCC1(C)CC1CC1 | O=S1(=O)CNC=NC1CC1CO1 | 204.251 | 48.1765 | -0.5047 | 5 | 1 | 25 | 71.06 |
CCC(C)C1=CC=C(S1)C(C)C=O | CCC(C)c1ccc(C(C)C=O)s1 | false | CCC(C)C1CCC(C(C)CC)C1 | c1ccsc1 | 196.315 | 57.504 | 3.564 | 2 | 0 | 29 | 17.07 |
NC1CCC23CC2S(=O)(=O)OC=C13 | NC1CCC23CC2S(=O)(=O)OC=C13 | true | CC1CCC23CC2C(C)(C)CCC13 | O=S1(=O)OC=C2CCCC23CC31 | 201.247 | 46.1352 | 0.1101 | 4 | 1 | 24 | 69.39 |
CC1CCC(=C)N(O)C(=S)NNC1 | C=C1CCC(C)CNNC(=S)N1O | false | CC1CCCC(C)C(C)C(C)CC1 | C=C1CCCCNNC(=S)N1 | 201.295 | 54.8999 | 1.0003 | 3 | 3 | 28 | 47.53 |
NC(=S)N1C=CC(=C)C2=NOC=C12 | C=C1C=CN(C(N)=S)c2conc21 | false | CC(C)C1CCC(C)C2CCCC12 | C=C1C=CNc2conc21 | 193.231 | 53.9414 | 1.2651 | 3 | 1 | 20 | 55.29 |
CC1CN(N(C)C=O)C(=S)NC1=O | CC1CN(N(C)C=O)C(=S)NC1=O | true | CCC(C)C1CC(C)C(C)CC1C | O=C1CCNC(=S)N1 | 201.251 | 50.4377 | -0.6576 | 3 | 1 | 24 | 52.65 |
C(OC1C2CCNC12)C1=CSC=N1 | c1nc(COC2C3CCNC32)cs1 | false | C1CCC(CCC2C3CCCC32)C1 | c1nc(COC2C3CCNC32)cs1 | 196.275 | 50.5887 | 1.02 | 4 | 1 | 25 | 34.15 |
C1OC2=CN(OC3=CSN=N3)C=C12 | c1snnc1On1cc2c(c1)OC2 | false | C1CCC(CC2CC3CCC3C2)C1 | c1snnc1On1cc2c(c1)OC2 | 195.203 | 44.699 | 1.0741 | 6 | 0 | 18 | 49.17 |
CNC1=CN(C)N2C(=O)SC(O)=C12 | CNc1cn(C)n2c(=O)sc(O)c12 | false | CCC1CC(C)C2C(C)CC(C)C12 | O=c1scc2cc[nH]n12 | 199.235 | 51.7265 | 0.4468 | 6 | 2 | 22 | 58.67 |
N=C1C(OC=O)S(=O)(=O)CC2CN12 | N=C1C(OC=O)S(=O)(=O)CC2CN12 | true | CCCC1C(C)C2CC2CC1(C)C | N=C1CS(=O)(=O)CC2CN12 | 204.207 | 42.9445 | -1.42463 | 5 | 1 | 21 | 87.3 |
OS(=O)(=O)CNC1CC2CNCC12 | O=S(=O)(O)CNC1CC2CNCC21 | false | CC(C)(C)CCC1CC2CCCC21 | C1CC2CNCC12 | 206.267 | 47.806 | -0.9708 | 4 | 3 | 27 | 78.43 |
CCN1NCCN(C)S(=O)(=O)C1=N | CCN1NCCN(C)S(=O)(=O)C1=N | true | CCC1CCCC(C)C(C)(C)C1C | N=C1NNCCNS1(=O)=O | 206.271 | 49.6592 | -0.97713 | 4 | 2 | 27 | 76.5 |
ON=C1OCS(=O)(=O)N2CCCN12 | O=S1(=O)COC(=NO)N2CCCN21 | false | CCC1CCC(C)(C)C2CCCC12 | N=C1OCS(=O)(=O)N2CCCN12 | 207.211 | 42.1223 | -1.0282 | 5 | 1 | 22 | 82.44 |
CCOC(OC)(C(C)=O)S(C)(=O)=O | CCOC(OC)(C(C)=O)S(C)(=O)=O | true | CCCC(CC)(C(C)C)C(C)(C)C | 210.251 | 46.8908 | -0.0433 | 5 | 0 | 27 | 69.67 | |
C=C1CC=COCC1C1=NC=NS1 | C=C1CC=COCC1c1ncns1 | false | CC1CCCCCC1C1CCCC1 | C=C1CC=COCC1c1ncns1 | 194.259 | 51.499 | 2.1119 | 4 | 0 | 23 | 35.01 |
CC1=C(Cl)C=CC(CCC=C)=C1C | C=CCCc1ccc(Cl)c(C)c1C | false | CCCCC1CCC(C)C(C)C1C | c1ccccc1 | 194.705 | 59.444 | 4.07544 | 0 | 0 | 28 | 0 |
CC1C2C(C#C)N(C1C2=O)C(N)=S | C#CC1C2C(=O)C(C2C)N1C(N)=S | false | CCC1C2C(C)C(C2C)C1C(C)C | O=C1C2CNC1C2 | 194.259 | 52.6944 | -0.249 | 2 | 1 | 23 | 46.33 |
CC(N)C1=NN=CC2=C(C)SN=C12 | Cc1snc2c(C(C)N)nncc12 | false | CC(C)C1CCCC2C(C)CCC12 | c1nncc2nscc12 | 194.263 | 52.5494 | 1.41442 | 5 | 1 | 23 | 64.69 |
OC1(CC(C1)C#C)S(=O)(=O)CC#N | C#CC1CC(O)(S(=O)(=O)CC#N)C1 | false | CCCC(C)(C)C1(C)CC(CC)C1 | C1CCC1 | 199.231 | 45.9066 | -0.34342 | 4 | 1 | 22 | 78.16 |
CC1(CC2=C(C=C(N)S2)C1=O)C#C | C#CC1(C)Cc2sc(N)cc2C1=O | false | CCC1(C)CC2CC(C)CC2C1C | O=C1CCc2sccc21 | 191.255 | 53.7059 | 1.7086 | 3 | 1 | 22 | 43.09 |
CCC1CCCC2=C(O1)SC(=O)O2 | CCC1CCCc2oc(=O)sc2O1 | false | CCC1CCCC2CC(C)CC2C1 | O=c1oc2c(s1)OCCCC2 | 200.259 | 50.5 | 2.195 | 4 | 0 | 25 | 39.44 |
CN(C(=S)NO)C1=NNC(C)=C1C | Cc1[nH]nc(N(C)C(=S)NO)c1C | false | CCC(C)C(C)C1CCC(C)C1C | c1cn[nH]c1 | 200.267 | 53.9849 | 0.72644 | 3 | 3 | 25 | 64.18 |
CC1(O)CC1N1CCC2=CSN=C12 | CC1(O)CC1N1CCc2csnc21 | false | CC1(C)CC1C1CCC2CCCC21 | c1snc2c1CCN2C1CC1 | 196.275 | 52.1928 | 1.0289 | 4 | 1 | 25 | 36.36 |
NCCNC12CC(OS1(=O)=O)C2O | NCCNC12CC(OS1(=O)=O)C2O | true | CCCCC12CC(CC1(C)C)C2C | O=S1(=O)OC2CC1C2 | 208.239 | 44.2047 | -2.2758 | 6 | 3 | 25 | 101.65 |
CC(CC1C2CC(N2)S1(=O)=O)C#C | C#CC(C)CC1C2CC(N2)S1(=O)=O | false | CCC(C)CC1C2CC(C2)C1(C)C | O=S1(=O)CC2CC1N2 | 199.275 | 50.6505 | 0.1308 | 3 | 1 | 26 | 46.17 |
OCC(CC=C)N=C1NC(=O)NS1 | C=CCC(CO)N=c1[nH]c(=O)[nH]s1 | false | CCCC(CC)CC1CCC(C)C1 | N=c1[nH]c(=O)[nH]s1 | 201.251 | 50.5412 | -0.3978 | 4 | 3 | 24 | 81.24 |
NNC1=NSC(OCC#C)=C1CO | C#CCOc1snc(NN)c1CO | false | CCCCC1CCC(CC)C1CC | c1cnsc1 | 199.235 | 50.1749 | -0.067 | 6 | 3 | 22 | 80.4 |
CCN(C(=N)CN)C1=CSC(=O)S1 | CCN(C(=N)CN)c1csc(=O)s1 | false | CCC(C)C(CC)C1CCC(C)C1 | O=c1sccs1 | 217.319 | 58.2671 | 0.93207 | 5 | 2 | 24 | 70.18 |
OCCN1C2C3C=CC2C3S1(=O)=O | O=S1(=O)C2C3C=CC2C3N1CCO | false | CCCC1C2C3CCC2C3C1(C)C | O=S1(=O)NC2C3C=CC2C31 | 201.247 | 46.4076 | -0.8229 | 3 | 1 | 24 | 57.61 |
NC(=O)C=CCCNC1=NSC=C1 | NC(=O)C=CCCNc1ccsn1 | false | CC(C)CCCCCC1CCCC1 | c1cnsc1 | 197.263 | 53.5551 | 0.9866 | 4 | 2 | 24 | 68.01 |
OC1=CSC(NC=CC#N)=C1C#C | C#Cc1c(O)csc1NC=CC#N | false | CCCCCC1CCC(C)C1CC | c1ccsc1 | 190.227 | 52.2945 | 1.88418 | 4 | 2 | 19 | 56.05 |
O=S1(=O)OC(CC=C1)=CC1CCO1 | O=S1(=O)C=CCC(=CC2CCO2)O1 | false | CC1(C)CCCC(CC2CCC2)C1 | O=S1(=O)C=CCC(=CC2CCO2)O1 | 202.231 | 46.2018 | 0.923 | 4 | 0 | 23 | 52.6 |
CC#CCS(=O)(=O)CC1=NC=CS1 | CC#CCS(=O)(=O)Cc1nccs1 | false | CCCCC(C)(C)CC1CCCC1 | c1cscn1 | 215.299 | 53.0548 | 1.0812 | 4 | 0 | 22 | 47.03 |
CCS(=O)(=O)N(O)C(=N)C1(O)CC1 | CCS(=O)(=O)N(O)C(=N)C1(O)CC1 | true | CCC(C)(C)C(C)C(C)C1(C)CC1 | C1CC1 | 208.239 | 44.9968 | -0.47053 | 5 | 3 | 25 | 101.69 |
OCCCCN(C=O)C1=CN=CS1 | O=CN(CCCCO)c1cncs1 | false | CCCCCC(CC)C1CCCC1 | c1cscn1 | 200.263 | 51.8438 | 0.8784 | 4 | 1 | 25 | 53.43 |
CC(C)C12CNNS(=O)(=O)C1CO2 | CC(C)C12CNNS(=O)(=O)C1CO2 | true | CC(C)C12CCCC(C)(C)C1CC2 | O=S1(=O)NNCC2OCC21 | 206.267 | 47.3672 | -0.7824 | 4 | 2 | 27 | 67.43 |
NC1(CC1C1=CC=CS1)C=NN=C | C=NN=CC1(N)CC1c1cccs1 | false | CCCCC1(C)CC1C1CCCC1 | c1csc(C2CC2)c1 | 193.275 | 56.6364 | 1.6193 | 4 | 1 | 24 | 50.74 |
CC1C(C=O)N(N=C)C(=O)S1(=O)=O | C=NN1C(=O)S(=O)(=O)C(C)C1C=O | false | CCC1C(CC)C(C)C(C)(C)C1C | O=C1NCCS1(=O)=O | 204.207 | 45.0178 | -0.5916 | 5 | 0 | 21 | 83.88 |
CC=C1C(O)(CN)CN(C)S1(=O)=O | CC=C1C(O)(CN)CN(C)S1(=O)=O | true | CCC1C(C)(CC)CC(C)C1(C)C | C=C1CCNS1(=O)=O | 206.267 | 49.311 | -1.1448 | 4 | 2 | 27 | 83.63 |
C1NC2C=CON3SC=CC3=NC12 | C1=CC2NCC2N=C2C=CSN2O1 | false | C1CC2CCCC2CC2CCC2C1 | C1=CC2NCC2N=C2C=CSN2O1 | 195.247 | 51.8087 | 0.6617 | 5 | 1 | 22 | 36.86 |
CS(=O)(=O)CC(=N)N1CCON=C1 | CS(=O)(=O)CC(=N)N1C=NOCC1 | false | CC(CC(C)(C)C)C1CCCCC1 | C1=NOCCN1 | 205.239 | 48.5875 | -0.71623 | 5 | 1 | 24 | 82.82 |
CCC(C)=COC1=C(CN)C=NS1 | CCC(C)=COc1sncc1CN | false | CCC(C)CCC1CCCC1CC | c1cnsc1 | 198.291 | 54.6814 | 2.2944 | 4 | 1 | 27 | 48.14 |
CN1CC2(O)C(C=CCS2(=O)=O)=N1 | CN1CC2(O)C(=N1)C=CCS2(=O)=O | false | CC1CC2CCCC(C)(C)C2(C)C1 | O=S1(=O)CC=CC2=NNCC21 | 202.235 | 47.9416 | -1.039 | 5 | 1 | 23 | 69.97 |
CC(C1CO1)=C(C#N)S(=O)(=O)C=O | CC(=C(C#N)S(=O)(=O)C=O)C1CO1 | false | CCC(C(C)C1CC1)C(C)(C)CC | C1CO1 | 201.203 | 43.7233 | -0.21222 | 5 | 0 | 20 | 87.53 |
CC=C1COS(=O)(=O)C=CC1C=O | CC=C1COS(=O)(=O)C=CC1C=O | true | CCC1CCC(C)(C)CCC1CC | C=C1CC=CS(=O)(=O)OC1 | 202.231 | 47.3228 | 0.6215 | 4 | 0 | 23 | 60.44 |
CC1C2NNS(=O)(=O)OC(=NO)C12 | CC1C2NNS(=O)(=O)OC(=NO)C12 | true | CCC1CC(C)(C)CCC2C(C)C12 | N=C1OS(=O)(=O)NNC2CC12 | 207.211 | 41.9397 | -1.2222 | 6 | 3 | 22 | 100.02 |
NCC#CC=C(CO)C1=CSN=C1 | NCC#CC=C(CO)c1cnsc1 | false | CCCCCC(CC)C1CCCC1 | c1cnsc1 | 194.259 | 54.0072 | 0.4809 | 4 | 2 | 23 | 59.14 |
CC1(COC2=NSN=C2OC1)C#N | CC1(C#N)COc2nsnc2OC1 | false | CCC1(C)CCC2CCCC2CC1 | C1COc2nsnc2OC1 | 197.219 | 44.619 | 0.83918 | 6 | 0 | 20 | 68.03 |
O=S1(=O)CC23CC4CN4C2C3ON1 | O=S1(=O)CC23CC4CN4C2C3ON1 | true | CC1(C)CCC2C3C4CC4CC23C1 | O=S1(=O)CC23CC4CN4C2C3ON1 | 202.235 | 43.1275 | -1.3239 | 4 | 1 | 23 | 58.41 |
CCN(C)C(=S)NN=CC(C)C#C | C#CC(C)C=NNC(=S)N(C)CC | false | CCC(C)CCCC(C)C(C)CC | 197.307 | 60.5267 | 1.0677 | 2 | 1 | 28 | 27.63 | |
CC1C=C2C(C3CN3S2(=O)=O)C1O | CC1C=C2C(C1O)C1CN1S2(=O)=O | false | CC1CC2C(C1C)C1CC1C2(C)C | O=S1(=O)C2=CCCC2C2CN21 | 201.247 | 46.1576 | -0.4753 | 3 | 1 | 24 | 57.38 |
CON1SC(=N)N=C1C(C)(O)C=C | C=CC(C)(O)c1nc(=N)sn1OC | false | CCC1CC(C)CC1C(C)(C)CC | N=c1nc[nH]s1 | 201.251 | 48.2305 | -0.12403 | 6 | 2 | 24 | 71.13 |
ON=C1NC(C=C)=C(Cl)C(=N1)C#C | C#Cc1nc(=NO)[nH]c(C=C)c1Cl | false | CCC1CC(CC)C(C)C(CC)C1 | N=c1nccc[nH]1 | 195.609 | 48.9732 | 0.9773 | 3 | 2 | 19 | 61.27 |
C=CC=CC=NN1SC(=O)SC1=N | C=CC=CC=Nn1sc(=O)sc1=N | false | CCCCCCC1CC(C)CC1C | N=c1[nH]sc(=O)s1 | 213.287 | 55.5377 | 1.02687 | 6 | 1 | 20 | 58.21 |
CCN1SC(C)=CC1=NCCCO | CCn1sc(C)cc1=NCCCO | false | CCCCCC1CC(C)CC1CC | N=c1ccs[nH]1 | 200.307 | 54.8528 | 1.16102 | 4 | 1 | 29 | 37.52 |
NCC1(C2CCNC12)C1=CN=CS1 | NCC1(c2cncs2)C2CCNC21 | false | CCC1(C2CCCC2)C2CCCC21 | c1ncc(C2C3CCNC32)s1 | 195.291 | 52.7441 | 0.3313 | 4 | 2 | 26 | 50.94 |
CN1C2C=CC(CS(N)(=O)=O)=CC12 | CN1C2C=CC(CS(N)(=O)=O)=CC21 | false | CC1C2CCC(CC(C)(C)C)CC12 | C1=CC2NC2C=C1 | 200.263 | 50.5362 | -0.5463 | 3 | 1 | 25 | 63.17 |
CC(CC#C)C1=CSC(S1)=NN=C | C#CCC(C)c1csc(=NN=C)s1 | false | CCCC1CCC(C(C)CCC)C1 | N=c1sccs1 | 210.327 | 59.173 | 2.4527 | 4 | 0 | 23 | 24.72 |
C=C1NS(=O)(=O)CC11CC=CC=C1 | C=C1NS(=O)(=O)CC12C=CC=CC2 | false | CC1CC(C)(C)CC12CCCCC2 | C=C1NS(=O)(=O)CC12C=CC=CC2 | 197.259 | 51.3925 | 0.9356 | 2 | 1 | 24 | 46.17 |
NN=CCC1(O)CS(=O)(=O)N2CC12 | NN=CCC1(O)CS(=O)(=O)N2CC21 | false | CCCCC1(C)CC(C)(C)C2CC21 | O=S1(=O)CCC2CN21 | 205.239 | 46.527 | -1.9203 | 5 | 2 | 24 | 95.76 |
CC1CC2=C(SC=C2)N2C=NC=C12 | CC1Cc2ccsc2-n2cncc21 | false | CC1CC2CCCC2C2CCCC12 | c1cc2c(s1)-n1cncc1CC2 | 190.271 | 53.56 | 2.5934 | 3 | 0 | 23 | 17.82 |
O=S1(=O)NC2CC=CC2C2CCC12 | O=S1(=O)NC2CC=CC2C2CCC21 | false | CC1(C)CC2CCCC2C2CCC21 | O=S1(=O)NC2CC=CC2C2CCC21 | 199.275 | 49.6025 | 0.6427 | 2 | 1 | 26 | 46.17 |
CC(O)C1CC2CN1C1=C2C=CS1 | CC(O)C1CC2CN1c1sccc12 | false | CC(C)C1CC2CC1C1CCCC21 | c1cc2c(s1)N1CCC2C1 | 195.287 | 54.4918 | 1.8048 | 3 | 1 | 26 | 23.47 |
CC=C1C(C)CS(=O)(=O)C1N=CN | CC=C1C(C)CS(=O)(=O)C1N=CN | true | CCCC1C(CC)C(C)CC1(C)C | C=C1CCS(=O)(=O)C1 | 202.279 | 53.1752 | 0.3103 | 3 | 1 | 27 | 72.52 |
CC1C2CC3(CCS(=O)(=O)C3)CC12 | CC1C2CC3(CCS(=O)(=O)C3)CC12 | true | CC1C2CC3(CCC(C)(C)C3)CC12 | O=S1(=O)CCC2(CC3CC3C2)C1 | 200.303 | 51.0818 | 1.4672 | 2 | 0 | 29 | 34.14 |
CC1=CC(C)(OCO1)C1=CN=CS1 | CC1=CC(C)(c2cncs2)OCO1 | false | CC1CCCC(C)(C2CCCC2)C1 | C1=CC(c2cncs2)OCO1 | 197.259 | 50.26 | 2.2664 | 4 | 0 | 24 | 31.35 |
C=CC1(C=NN=C1)C1=CC(=O)NS1 | C=CC1(c2cc(=O)[nH]s2)C=NN=C1 | false | CCC1(C2CCC(C)C2)CCCC1 | O=c1cc(C2C=NN=C2)s[nH]1 | 193.231 | 53.7987 | 0.9304 | 4 | 1 | 20 | 57.58 |
OC(C(=C)C#C)C1=NNC(=S)NC1 | C#CC(=C)C(O)C1=NNC(=S)NC1 | false | CCC(C)C(C)C1CCC(C)CC1 | S=C1NCC=NN1 | 195.247 | 55.1512 | -0.6296 | 3 | 3 | 22 | 56.65 |
NC1=C(C#N)C(CC=C)=C(CO)S1 | C=CCc1c(CO)sc(N)c1C#N | false | CCCC1C(CC)CC(C)C1CC | c1ccsc1 | 194.259 | 53.2702 | 1.42278 | 4 | 2 | 23 | 70.04 |
CC1=CC2=C(NC(=O)S2)OCC1N | CC1=Cc2sc(=O)[nH]c2OCC1N | false | CC1CC2CCC(C)C(C)CC2C1 | O=c1[nH]c2c(s1)C=CCCO2 | 198.247 | 52.0611 | 0.5594 | 4 | 2 | 23 | 68.11 |
COC1C2ON(C=C)C(=S)N(O)C12 | C=CN1OC2C(OC)C2N(O)C1=S | false | CCC1CC2C(CC)C2C(C)C1C | S=C1NOC2CC2N1 | 202.235 | 47.7175 | 0.119 | 4 | 1 | 23 | 45.17 |
CC1(CCCCCN1)S(=O)(=O)C=O | CC1(S(=O)(=O)C=O)CCCCCN1 | false | CCC(C)(C)C1(C)CCCCCC1 | C1CCCNCC1 | 205.279 | 50.546 | 0.4712 | 4 | 1 | 28 | 63.24 |
COCC#CCNC1=NSC(N)=C1 | COCC#CCNc1cc(N)sn1 | false | CCCCCCCC1CCC(C)C1 | c1cnsc1 | 197.263 | 54.6681 | 0.787 | 5 | 2 | 24 | 60.17 |
CCN(O)C(=S)NC(C)(CN)CO | CCN(O)C(=S)NC(C)(CN)CO | true | CCC(C)C(C)CC(C)(CC)CC | 207.299 | 54.4454 | -0.7183 | 4 | 4 | 30 | 81.75 | |
CN1C=C(C2CN2)C2=CSC(=O)N12 | Cn1cc(C2CN2)c2csc(=O)n21 | false | CC1CCC2C(C3CC3)CC(C)C12 | O=c1scc2c(C3CN3)c[nH]n12 | 195.247 | 51.2587 | 0.3438 | 5 | 1 | 22 | 48.35 |
COC1(CNS(=O)(=O)OC1)C=NN | COC1(C=NN)CNS(=O)(=O)OC1 | false | CCCC1(CC)CCC(C)(C)CC1 | O=S1(=O)NCCCO1 | 209.227 | 45.2939 | -1.8193 | 6 | 2 | 24 | 103.01 |
ONC=CC1=CC2=C(O1)C(Cl)=CN2 | ONC=Cc1cc2[nH]cc(Cl)c2o1 | false | CCCCC1CC2CCC(C)C2C1 | c1cc2occc2[nH]1 | 198.609 | 49.5309 | 2.3638 | 3 | 3 | 20 | 61.19 |
CCS(=O)(=O)NCC(=O)CNC=O | CCS(=O)(=O)NCC(=O)CNC=O | true | CCCCC(C)CCC(C)(C)CC | 208.239 | 46.5372 | -1.7592 | 4 | 2 | 25 | 92.34 | |
CN1C=CC=C2C1=NCCS2(=O)=O | CN1C=CC=C2C1=NCCS2(=O)=O | true | CC1CCCC2C1CCCC2(C)C | O=S1(=O)CCN=C2NC=CC=C21 | 198.247 | 51.0748 | 0.1563 | 4 | 0 | 23 | 49.74 |
CC1C2C=CC1(N2N=C)S(C)(=O)=O | C=NN1C2C=CC1(S(C)(=O)=O)C2C | false | CCC1C2CCC1(C(C)(C)C)C2C | C1=CC2CC1N2 | 200.263 | 51.0548 | 0.233 | 4 | 0 | 25 | 49.74 |
OC1=C2OCC(C3CCC3)C2=NS1 | Oc1snc2c1OCC2C1CCC1 | false | CC1CCC2C1CCC2C1CCC1 | c1snc2c1OCC2C1CCC1 | 197.259 | 49.3558 | 2.1248 | 4 | 1 | 24 | 42.35 |
CCC1=CCN(C)C2=NSN=C2O1 | CCC1=CCN(C)c2nsnc2O1 | false | CCC1CCC(C)C2CCCC2C1 | C1=COc2nsnc2NC1 | 197.263 | 52.181 | 1.6606 | 5 | 0 | 24 | 38.25 |
O=C1C=CCCCN=C2NSC1=N2 | O=C1C=CCCCN=C2N=C1SN2 | false | CC1CCCCCCC2CCC1C2 | O=C1C=CCCCN=C2N=C1SN2 | 195.247 | 53.8447 | 0.9114 | 5 | 1 | 22 | 53.82 |
OCS(=O)(=O)ON=CC1=NN=CC1 | O=S(=O)(CO)ON=CC1=NN=CC1 | false | CCC(C)(C)CCCC1CCCC1 | C1=NN=CC1 | 205.195 | 46.1266 | -0.9011 | 7 | 1 | 20 | 100.68 |
NCC1(COCCO1)C1=NSC=C1 | NCC1(c2ccsn2)COCCO1 | false | CCC1(C2CCCC2)CCCCC1 | c1cc(C2COCCO2)ns1 | 200.263 | 49.6174 | 0.3439 | 5 | 1 | 25 | 57.37 |
N=C1NC(COC=CCC#C)=CS1 | C#CCC=COCc1csc(=N)[nH]1 | false | CCCCCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 194.259 | 51.9034 | 1.60927 | 3 | 2 | 23 | 48.87 |
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