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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
ClC1=C(SC=C1)C(C#C)C(=C)C#N | C#CC(C(=C)C#N)c1sccc1Cl | false | CCC(C)C(CC)C1CCCC1C | c1ccsc1 | 207.685 | 55.656 | 3.19808 | 2 | 0 | 19 | 23.79 |
CC=CC=NN(C)S(=O)(=O)C(C)C | CC=CC=NN(C)S(=O)(=O)C(C)C | true | CCCCCC(C)C(C)(C)C(C)C | 204.295 | 55.1248 | 1.2183 | 3 | 0 | 29 | 49.74 | |
CC#CCON1N(O)C=C(Cl)C1=O | CC#CCOn1c(=O)c(Cl)cn1O | false | CCCCCC1C(C)CC(C)C1C | O=c1cc[nH][nH]1 | 202.597 | 45.7835 | -0.0076 | 5 | 1 | 20 | 56.39 |
CNS(=O)(=O)C(=C)C(C)(N)CCO | C=C(C(C)(N)CCO)S(=O)(=O)NC | false | CCCC(C)(C)C(C)C(C)(C)CC | 208.283 | 51.4147 | -0.8509 | 4 | 3 | 29 | 92.42 | |
CC#CC1=CC(=O)S(=O)(=O)C(=O)O1 | CC#CC1=CC(=O)S(=O)(=O)C(=O)O1 | true | CCCC1CC(C)C(C)(C)C(C)C1 | O=C1C=COC(=O)S1(=O)=O | 200.171 | 41.9408 | -0.0148 | 5 | 0 | 17 | 77.51 |
C1CC1C1=NSC2=C1N=CN=CO2 | C1=NC=Nc2c(C3CC3)nsc2O1 | false | C1CCC2CCC(C3CC3)C2CC1 | C1=NC=Nc2c(C3CC3)nsc2O1 | 193.231 | 51.361 | 2.101 | 5 | 0 | 20 | 46.84 |
CCC1=C(N=CNC1C)S(C)(=O)=O | CCC1=C(S(C)(=O)=O)N=CNC1C | false | CCC1C(C)CCCC1C(C)(C)C | C1=CN=CNC1 | 202.279 | 53.2505 | 0.6726 | 4 | 1 | 27 | 58.53 |
C=C1N=CNN2C1CN(C=O)C2=S | C=C1N=CNN2C(=S)N(C=O)CC12 | false | CCC1CC2C(C)CCCC2C1C | C=C1N=CNN2C(=S)NCC12 | 196.235 | 51.7627 | -0.5259 | 4 | 1 | 21 | 47.94 |
CC1(C2NC(C2N)C1O)S(O)(=O)=O | CC1(S(=O)(=O)O)C(O)C2NC1C2N | false | CC1C2CC1C(C)(C(C)(C)C)C2C | C1CC2CC1N2 | 208.239 | 44.6475 | -2.3249 | 5 | 4 | 25 | 112.65 |
NC1=COC2=C1C(=C)NS(=O)(=O)C2 | C=C1NS(=O)(=O)Cc2occ(N)c21 | false | CC1CCC2CC(C)(C)CC(C)C12 | C=C1NS(=O)(=O)Cc2occc21 | 200.219 | 47.9139 | 0.2655 | 4 | 2 | 21 | 85.33 |
ON=C1SN(N=C1)C(=C)C1CNC1 | C=C(C1CNC1)n1ncc(=NO)s1 | false | CCC1CCC(C(C)C2CCC2)C1 | C=C(C1CNC1)n1ncc(=N)s1 | 198.251 | 49.1432 | -0.0754 | 6 | 2 | 23 | 62.44 |
CC=CCCCS(=O)(=O)C1CN1C | CC=CCCCS(=O)(=O)C1CN1C | true | CCCCCCC(C)(C)C1CC1C | C1CN1 | 203.307 | 54.2528 | 1.029 | 3 | 0 | 30 | 37.15 |
COC(=O)C1CNC2=C(N)SN=C12 | COC(=O)C1CNc2c1nsc2N | false | CCC(C)C1CCC2C(C)CCC12 | c1snc2c1NCC2 | 199.235 | 49.7731 | 0.4074 | 6 | 2 | 22 | 77.24 |
CN=C1NC2=C(CCS(=O)(=O)O2)S1 | CN=c1[nH]c2c(s1)CCS(=O)(=O)O2 | false | CCC1CC2CCC(C)(C)CC2C1 | N=c1[nH]c2c(s1)CCS(=O)(=O)O2 | 220.275 | 48.2755 | -0.1286 | 5 | 1 | 21 | 71.52 |
CCC1CC(=O)ON2SC(=O)C=C12 | CCC1CC(=O)On2sc(=O)cc21 | false | CCC1CC(C)CC2CC(C)CC12 | O=C1CCc2cc(=O)sn2O1 | 199.231 | 47.815 | 0.7623 | 5 | 0 | 22 | 48.3 |
COC1C(=NN)N(C)C2=C1N=CS2 | COC1C(=NN)N(C)c2scnc21 | false | CCC1C(C)C2CCCC2C1CC | N=C1Cc2ncsc2N1 | 198.251 | 51.8894 | 0.5526 | 5 | 1 | 23 | 63.74 |
CC1=CC(C)=C(S1)N1CC=CC1=N | Cc1cc(C)c(N2CC=CC2=N)s1 | false | CC1CC(C)C(C2CCCC2C)C1 | N=C1C=CCN1c1cccs1 | 192.287 | 58.0057 | 2.71841 | 2 | 1 | 25 | 27.09 |
OC1=CC(Cl)=C(N1)N1CC1CC#C | C#CCC1CN1c1[nH]c(O)cc1Cl | false | CCCC1CC1C1CC(C)CC1C | c1c[nH]c(N2CC2)c1 | 196.637 | 52.0515 | 1.5856 | 2 | 2 | 22 | 39.03 |
CN1CC1S(=O)(=O)CCC(O)CO | CN1CC1S(=O)(=O)CCC(O)CO | true | CCC(C)CCC(C)(C)C1CC1C | C1CN1 | 209.267 | 47.9144 | -1.584 | 5 | 2 | 28 | 77.61 |
CCC1=CC2=C(NCCN(C)C2)S1 | CCc1cc2c(s1)NCCN(C)C2 | false | CCC1CC2CCCC(C)CC2C1 | c1cc2c(s1)NCCNC2 | 196.319 | 58.5207 | 2.1678 | 3 | 1 | 29 | 15.27 |
NC1=CC=C(S1)N=C1CC=CN1O | Nc1ccc(N=C2CC=CN2O)s1 | false | CC1CCC(CC2CCCC2C)C1 | C1=CNC(=Nc2cccs2)C1 | 195.247 | 53.2089 | 1.9689 | 4 | 2 | 22 | 61.85 |
NCCC1CC=NN=CS(=O)(=O)O1 | NCCC1CC=NN=CS(=O)(=O)O1 | true | CCCC1CCCCCC(C)(C)C1 | O=S1(=O)C=NN=CCCO1 | 205.239 | 49.0652 | -0.532 | 6 | 1 | 24 | 94.11 |
CC1CC2=C(SN=C2)C1CC(C)=O | CC(=O)CC1c2sncc2CC1C | false | CC(C)CC1C(C)CC2CCCC21 | c1nsc2c1CCC2 | 195.287 | 53.021 | 2.398 | 3 | 0 | 26 | 29.96 |
CNCC(CC1=CC=C(O)S1)C=C | C=CC(CNC)Cc1ccc(O)s1 | false | CCCC(CC)CC1CCC(C)C1 | c1ccsc1 | 197.303 | 57.3015 | 2.0178 | 3 | 2 | 28 | 32.26 |
CC1N2C(=S)NC(=NN)C12C(C)=C | C=C(C)C12C(=NN)NC(=S)N1C2C | false | CCC1CC(C)C2C(C)C12C(C)C | N=C1NC(=S)N2CC12 | 196.279 | 56.2021 | 0.1657 | 3 | 2 | 25 | 53.42 |
CC1NCC(C)(C)COCS1(=O)=O | CC1NCC(C)(C)COCS1(=O)=O | true | CC1CCC(C)(C)CCCC1(C)C | O=S1(=O)CNCCCOC1 | 207.295 | 50.9845 | 0.3507 | 4 | 1 | 30 | 55.4 |
CC1(C)C2CC1C1=C2SC(CN)=N1 | CC1(C)C2CC1c1sc(CN)nc12 | false | CCC1CC2C(C1)C1CC2C1(C)C | c1nc2c(s1)C1CC2C1 | 194.303 | 53.8854 | 2.2125 | 3 | 1 | 27 | 38.91 |
CN1CCC23C(C1)C2NNS3(=O)=O | CN1CCC23C(C1)C2NNS3(=O)=O | true | CC1CCC23C(CCC2(C)C)C3C1 | O=S1(=O)NNC2C3CNCCC321 | 203.267 | 47.3142 | -1.5033 | 4 | 2 | 26 | 61.44 |
CN(OCC1CCC=CO1)C(N)=S | CN(OCC1CCC=CO1)C(N)=S | true | CC(C)C(C)CCC1CCCCC1 | C1=COCCC1 | 202.279 | 53.7474 | 0.7861 | 3 | 1 | 27 | 47.72 |
CC1=C(C)C2=C(S1)C(=NN2O)C#C | C#Cc1nn(O)c2c(C)c(C)sc12 | false | CCC1CC(C)C2C(C)C(C)CC12 | c1cc2[nH]ncc2s1 | 192.243 | 52.2035 | 1.93324 | 4 | 1 | 21 | 38.05 |
O=CN1C=NC2=C1SC(=N2)N1CC1 | O=Cn1cnc2nc(N3CC3)sc21 | false | CCC1CCC2CC(C3CC3)CC12 | c1nc2nc(N3CC3)sc2[nH]1 | 194.219 | 49.7665 | 0.3511 | 6 | 0 | 19 | 50.79 |
CC1OC1C1CC1(C)C1=CN=NS1 | CC1OC1C1CC1(C)c1cnns1 | false | CC1CC1C1CC1(C)C1CCCC1 | c1nnsc1C1CC1C1CO1 | 196.275 | 49.703 | 1.603 | 4 | 0 | 25 | 38.31 |
ON=C1CNC(=S)NCC#CCN1 | ON=C1CNC(=S)NCC#CCN1 | true | CCC1CCCCCCC(C)CC1 | N=C1CNC(=S)NCC#CCN1 | 198.251 | 53.6036 | -1.1552 | 3 | 4 | 23 | 68.68 |
CC1=C2CC3CN(CC=C3)C2=NS1 | Cc1snc2c1CC1C=CCN2C1 | false | CC1CCC2C3CCCC(C3)CC12 | C1=CC2Cc3csnc3N(C1)C2 | 192.287 | 55.398 | 2.00002 | 3 | 0 | 25 | 16.13 |
COCC1CC(O)C1C1=CC=NS1 | COCC1CC(O)C1c1ccns1 | false | CCCC1CC(C)C1C1CCCC1 | c1cc(C2CCC2)sn1 | 199.275 | 50.8448 | 1.2539 | 4 | 1 | 26 | 42.35 |
OC1=CC(=CS1)C(=O)C1COC=C1 | O=C(c1csc(O)c1)C1C=COC1 | false | CC1CCC(C(C)C2CCCC2)C1 | O=C(c1ccsc1)C1C=COC1 | 196.227 | 48.8963 | 1.7965 | 4 | 1 | 21 | 46.53 |
CC#CC#CS(=O)(=O)C1OCC=C1 | CC#CC#CS(=O)(=O)C1C=CCO1 | false | CCCCCC(C)(C)C1CCCC1 | C1=CCOC1 | 196.227 | 49.0258 | 0.2979 | 3 | 0 | 21 | 43.37 |
CCC1(C=CC=C1)S(=O)(=O)C#CC | CC#CS(=O)(=O)C1(CC)C=CC=C1 | false | CCCC(C)(C)C1(CC)CCCC1 | C1=CCC=C1 | 196.271 | 53.6718 | 1.6568 | 2 | 0 | 25 | 34.14 |
NCC#CC1(CS(=O)(=O)O1)C(N)=N | N=C(N)C1(C#CCN)CS(=O)(=O)O1 | false | CCCCC1(C(C)C)CC(C)(C)C1 | O=S1(=O)CCO1 | 203.223 | 46.3473 | -2.01673 | 5 | 3 | 22 | 119.26 |
O=S1(=O)CON=CCC2=NOC=C12 | O=S1(=O)CON=CCc2nocc21 | false | CC1(C)CCCCCC2CCCC21 | O=S1(=O)CON=CCc2nocc21 | 202.191 | 41.8368 | -0.0357 | 6 | 0 | 19 | 81.76 |
OC1(CC2=CC=NS2)CNC(=N)C1 | N=C1CC(O)(Cc2ccns2)CN1 | false | CC1CCC(C)(CC2CCCC2)C1 | N=C1CC(Cc2ccns2)CN1 | 197.263 | 51.1142 | 0.38727 | 4 | 3 | 24 | 69 |
CC1C2=C(CC1(C)C=O)N=C(C)S2 | Cc1nc2c(s1)C(C)C(C)(C=O)C2 | false | CCC1(C)CC2CC(C)CC2C1C | c1nc2c(s1)CCC2 | 195.287 | 53.141 | 2.31632 | 3 | 0 | 26 | 29.96 |
C=C1CNC2CC3=NSC=C3C2C1 | C=C1CNC2Cc3nscc3C2C1 | false | CC1CCC2CC3CCCC3C2C1 | C=C1CNC2Cc3nscc3C2C1 | 192.287 | 54.1067 | 1.7009 | 3 | 1 | 25 | 24.92 |
CN(C)S(=O)(=O)C1OC2CC1C2O | CN(C)S(=O)(=O)C1OC2CC1C2O | true | CC1C2CC1C(C(C)(C)C(C)C)C2 | C1OC2CC1C2 | 207.251 | 45.3816 | -1.0165 | 4 | 1 | 26 | 66.84 |
CC1=CN2OC(=O)C(Cl)=C2C2OC12 | CC1=Cn2oc(=O)c(Cl)c2C2OC12 | false | CC1CC2CC(C)C3CC3C2C1C | O=c1cc2n(o1)C=CC1OC21 | 199.593 | 45.539 | 1.409 | 4 | 0 | 19 | 47.67 |
CCC(C1=NSC=C1Cl)C(C)(C)N | CCC(c1nscc1Cl)C(C)(C)N | false | CCC(C1CCCC1C)C(C)(C)C | c1cnsc1 | 218.753 | 58.4224 | 3.0274 | 3 | 1 | 28 | 38.91 |
CS(=O)(=O)N(N)C12CNC1CCC2 | CS(=O)(=O)N(N)C12CCCC1NC2 | false | CC(C(C)(C)C)C12CCCC1CC2 | C1CC2CNC2C1 | 205.283 | 49.2429 | -0.9838 | 4 | 2 | 28 | 75.43 |
CC1NC2(C(O)C2C1C)S(O)(=O)=O | CC1NC2(S(=O)(=O)O)C(O)C2C1C | false | CC1CC2(C(C)(C)C)C(C)C2C1C | C1CC2CC2N1 | 207.251 | 45.5381 | -0.811 | 4 | 3 | 26 | 86.63 |
CNCCC1C(C)S(=O)(=O)NC1=C | C=C1NS(=O)(=O)C(C)C1CCNC | false | CCCCC1C(C)CC(C)(C)C1C | C=C1CCS(=O)(=O)N1 | 204.295 | 52.6912 | 0.0473 | 3 | 2 | 29 | 58.2 |
S=C1NNC=C2N1NC1=C2OC=C1 | S=C1NNC=C2c3occc3NN12 | false | CC1CCCC2C1CC1CCCC12 | S=C1NNC=C2c3occc3NN12 | 194.219 | 51.0161 | 0.6132 | 4 | 3 | 19 | 52.47 |
N=C1SC=C2N1C(=S)N1N=CC=C21 | N=c1scc2c3ccnn3c(=S)n12 | false | CC1CCC2C3CCCC3C(C)C12 | N=c1scc2c3ccnn3c(=S)n12 | 208.271 | 51.8987 | 1.29526 | 6 | 1 | 17 | 45.56 |
CC1(O)CC=C(C1)C1=CC(Cl)=CO1 | CC1(O)CC=C(c2cc(Cl)co2)C1 | false | CC1CCC(C2CCC(C)(C)C2)C1 | C1=C(c2ccco2)CCC1 | 198.649 | 51.5528 | 2.8612 | 2 | 1 | 24 | 33.37 |
C1N=CNN=C1C#CC1=NSC=C1 | C(#Cc1ccsn1)C1=NNC=NC1 | false | C1CCC(CCC2CCCC2)CC1 | C(#Cc1ccsn1)C1=NNC=NC1 | 190.231 | 52.9217 | 0.4821 | 5 | 1 | 19 | 49.64 |
S=C1NCC(CC#N)CCC=CN1 | N#CCC1CCC=CNC(=S)NC1 | false | CCCC1CCCCCC(C)CC1 | S=C1NC=CCCCCN1 | 195.291 | 55.8304 | 1.28788 | 2 | 2 | 26 | 47.85 |
CCC1=C(CNC)SC(C)=C1C=C | C=Cc1c(C)sc(CNC)c1CC | false | CCCC1CC(C)C(CC)C1CC | c1ccsc1 | 195.331 | 61.2887 | 2.98132 | 2 | 1 | 30 | 12.03 |
OC(CN1C=CC=N1)C1=NN=CS1 | OC(Cn1cccn1)c1nncs1 | false | CC(CC1CCCC1)C1CCCC1 | c1cnn(CCc2nncs2)c1 | 196.235 | 47.0958 | 0.4682 | 6 | 1 | 21 | 63.83 |
COC1=NSC(CC#N)=C1NC=N | COc1nsc(CC#N)c1NC=N | false | CCCC1CCC(CC)C1CCC | c1cnsc1 | 196.235 | 50.3894 | 1.23675 | 5 | 2 | 21 | 81.79 |
CN(OC(=O)C1(C)CCC1)C(N)=S | CN(OC(=O)C1(C)CCC1)C(N)=S | true | CC(C)C(C)CC(C)C1(C)CCC1 | C1CCC1 | 202.279 | 52.5984 | 0.8102 | 3 | 1 | 27 | 55.56 |
CNN=CCCNC1=CSC(=O)N1 | CNN=CCCNc1csc(=O)[nH]1 | false | CCCCCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 200.267 | 55.5981 | 0.4436 | 5 | 3 | 25 | 69.28 |
CC(CO)N1N=C(C)CCS1(=O)=O | CC1=NN(C(C)CO)S(=O)(=O)CC1 | false | CCC(C)C1CC(C)CCC1(C)C | O=S1(=O)CCC=NN1 | 206.267 | 49.8996 | -0.2214 | 4 | 1 | 27 | 69.97 |
CCC1=C(C=NS1)N=C(NC)C=C | C=CC(=Nc1cnsc1CC)NC | false | CCC(CC)CC1CCCC1CC | c1cnsc1 | 195.291 | 57.8437 | 2.1409 | 3 | 1 | 26 | 37.28 |
OC1(CC#N)CCC(C#N)S1(=O)=O | N#CCC1(O)CCC(C#N)S1(=O)=O | false | CCCC1(C)CCC(CC)C1(C)C | O=S1(=O)CCCC1 | 200.219 | 42.7346 | -0.31054 | 5 | 1 | 21 | 101.95 |
CCN1CC(ONC1=S)C(C)NC | CCN1CC(C(C)NC)ONC1=S | false | CCC(C)C1CCC(C)C(CC)C1 | S=C1NCCON1 | 203.311 | 56.3754 | 0.1045 | 3 | 2 | 30 | 36.53 |
NN1CC(CN=C1)C1=CC(N)=CS1 | Nc1csc(C2CN=CN(N)C2)c1 | false | CC1CCCC(C2CCC(C)C2)C1 | C1=NCC(c2cccs2)CN1 | 196.279 | 55.7248 | 0.6315 | 5 | 2 | 25 | 67.64 |
C=CC1CC(=C)S(=O)(=O)C=C1C=C | C=CC1=CS(=O)(=O)C(=C)CC1C=C | false | CCC1CC(C)C(C)(C)CC1CC | C=C1CCC=CS1(=O)=O | 196.271 | 54.6438 | 2.1907 | 2 | 0 | 25 | 34.14 |
COC1=CC(=CS1)C1NN=CC1O | COc1cc(C2NN=CC2O)cs1 | false | CCC1CCC(C2CCCC2C)C1 | C1=NNC(c2ccsc2)C1 | 198.247 | 51.2465 | 0.7477 | 5 | 2 | 23 | 53.85 |
NS(=O)(=O)C1(C#N)C2NNC(=O)C12 | N#CC1(S(N)(=O)=O)C2NNC(=O)C21 | false | CCC1(C(C)(C)C)C2CCC(C)C21 | O=C1NNC2CC12 | 202.195 | 40.0076 | -2.82992 | 5 | 3 | 19 | 125.08 |
CCC1CC1C1(CS(N)(=O)=O)CN1 | CCC1CC1C1(CS(N)(=O)=O)CN1 | true | CCC1CC1C1(CC(C)(C)C)CC1 | C1CC1C1CN1 | 204.295 | 50.5959 | -0.337 | 3 | 2 | 29 | 82.1 |
CC(=NN=C1SN(C=O)N=C1)C#C | C#CC(C)=NN=c1cnn(C=O)s1 | false | CCC(C)CCC1CCC(CC)C1 | N=c1cn[nH]s1 | 194.219 | 49.7575 | -0.1073 | 6 | 0 | 19 | 59.61 |
CCC(=COC)C1=C(CO)SC=N1 | CCC(=COC)c1ncsc1CO | false | CCCC(CC)C1CCCC1CC | c1cscn1 | 199.275 | 53.3138 | 2.0327 | 4 | 1 | 26 | 42.35 |
CNC(C#C)C1=C(C)C(Cl)=C(C)N1 | C#CC(NC)c1[nH]c(C)c(Cl)c1C | false | CCC(CC)C1CC(C)C(C)C1C | c1cc[nH]c1 | 196.681 | 55.9104 | 2.17864 | 1 | 2 | 26 | 27.82 |
O=S1(=O)CC2=C(OC3CC13)N=CS2 | O=S1(=O)Cc2scnc2OC2CC21 | false | CC1(C)CC2CCCC2CC2CC21 | O=S1(=O)Cc2scnc2OC2CC21 | 217.271 | 47.5588 | 0.5912 | 5 | 0 | 20 | 56.26 |
OCCCC1CC(NS1(=O)=O)C#N | N#CC1CC(CCCO)S(=O)(=O)N1 | false | CCCCC1CC(CC)CC1(C)C | O=S1(=O)CCCN1 | 204.251 | 46.1813 | -0.65722 | 4 | 2 | 25 | 90.19 |
C#CC1=C2OCCCCCC(S1)=N2 | C#Cc1sc2nc1OCCCCC2 | false | CCC1CC2CCCCCCC1C2 | c1sc2nc1OCCCCC2 | 193.271 | 53.099 | 2.2296 | 3 | 0 | 24 | 22.12 |
ON(C=N)C1C=CC2=C(O)SN=C12 | N=CN(O)C1C=Cc2c1nsc2O | false | CCC(C)C1CCC2C(C)CCC12 | C1=Cc2csnc2C1 | 197.219 | 47.963 | 1.21487 | 5 | 3 | 20 | 80.44 |
CC1=CN=NC(C)=C1C1=CSN=C1 | Cc1cnnc(C)c1-c1cnsc1 | false | CC1CCCC(C)C1C1CCCC1 | c1cc(-c2cnsc2)cnn1 | 191.259 | 52.614 | 2.21694 | 4 | 0 | 22 | 38.67 |
CCC12CNC(C=C1CO)S2(=O)=O | CCC12CNC(C=C1CO)S2(=O)=O | true | CCC1CC2CCC1(CC)C2(C)C | O=S1(=O)C2C=CC1NC2 | 203.263 | 48.9013 | -0.5884 | 4 | 2 | 26 | 66.4 |
CC(CC1=CC(=NS1)C#C)C(O)=O | C#Cc1cc(CC(C)C(=O)O)sn1 | false | CCC1CCC(CC(C)C(C)C)C1 | c1cnsc1 | 195.243 | 50.5528 | 1.3876 | 3 | 1 | 22 | 50.19 |
CC#CC1NC(CS(O)(=O)=O)C1O | CC#CC1NC(CS(=O)(=O)O)C1O | false | CCCC1CC(CC(C)(C)C)C1C | C1CNC1 | 205.235 | 46.5841 | -1.4012 | 4 | 3 | 24 | 86.63 |
CC12CC(CC=CS(=O)(=O)C1=C)O2 | C=C1C2(C)CC(CC=CS1(=O)=O)O2 | false | CC1C(C)(C)CCCC2CC1(C)C2 | C=C1C2CC(CC=CS1(=O)=O)O2 | 200.259 | 49.7118 | 1.3799 | 3 | 0 | 25 | 43.37 |
CN=C1NC(=S)N(C)CCC11CC1 | CN=C1NC(=S)N(C)CCC12CC2 | false | CCC1CC(C)C(C)CCC12CC2 | N=C1NC(=S)NCCC12CC2 | 197.307 | 58.0067 | 1.0049 | 2 | 1 | 28 | 27.63 |
NC1=C2CC(CNN=C)C2=C(O)S1 | C=NNCC1Cc2c(N)sc(O)c21 | false | CCCCC1CC2C(C)CC(C)C12 | c1scc2c1CC2 | 197.263 | 54.3929 | 0.8808 | 5 | 3 | 24 | 70.64 |
CC1(O)CCC2=C1C(C#C)=C(N)S2 | C#Cc1c(N)sc2c1C(C)(O)CC2 | false | CCC1C(C)CC2CCC(C)(C)C21 | c1cc2c(s1)CCC2 | 193.271 | 54.5582 | 1.4653 | 3 | 2 | 24 | 46.25 |
CC1=CC(=COC=O)S(=O)(=O)C1=C | C=C1C(C)=CC(=COC=O)S1(=O)=O | false | CCCCC1CC(C)C(C)C1(C)C | C=C1C=CC(=C)S1(=O)=O | 200.215 | 47.0488 | 0.8892 | 4 | 0 | 21 | 60.44 |
C=CC1=C(SC=C1)N1CC1CC#N | C=Cc1ccsc1N1CC1CC#N | false | CCCC1CC1C1CCCC1CC | c1csc(N2CC2)c1 | 190.271 | 55.774 | 2.49338 | 3 | 0 | 23 | 26.8 |
CC1NC(=S)N2CC2C(O)C11CO1 | CC1NC(=S)N2CC2C(O)C12CO2 | false | CC1CC(C)C2(CC2)C(C)C2CC12 | S=C1NCC2(CO2)CC2CN12 | 200.263 | 50.3795 | -0.9229 | 3 | 2 | 25 | 47.8 |
OCC#CCN1C=C(SC1=N)C#C | C#Cc1cn(CC#CCO)c(=N)s1 | false | CCCCCC1CC(CC)CC1C | N=c1[nH]ccs1 | 192.243 | 50.9605 | 0.00607 | 4 | 2 | 21 | 49.01 |
NC1CC1NC=C1CNNS1(=O)=O | NC1CC1NC=C1CNNS1(=O)=O | true | CC1CC1CCC1CCCC1(C)C | O=S1(=O)NNCC1=CNC1CC1 | 204.255 | 47.6573 | -2.0454 | 5 | 4 | 25 | 96.25 |
CCC(N)C(=O)OC1=C(C)N=CS1 | CCC(N)C(=O)Oc1scnc1C | false | CCC(C)C(C)CC1CCCC1C | c1cscn1 | 200.263 | 50.7524 | 1.09422 | 5 | 1 | 25 | 65.21 |
CCC(=NN=CS(O)(=O)=O)C1CC1 | CCC(=NN=CS(=O)(=O)O)C1CC1 | false | CCC(CCCC(C)(C)C)C1CC1 | C1CC1 | 204.251 | 50.4906 | 1.0785 | 4 | 1 | 25 | 79.09 |
C1CC1C1=C2C3CN(C3)CC2=NS1 | C1CC1c1snc2c1C1CN(C2)C1 | false | C1CC1C1CCC2CC3CC(C3)C21 | C1CC1c1snc2c1C1CN(C2)C1 | 192.287 | 52.107 | 1.9333 | 3 | 0 | 25 | 16.13 |
NCC1=NSC=C1C1=CC=CCC1 | NCc1nscc1C1=CC=CCC1 | false | CCC1CCCC1C1CCCCC1 | C1=CCCC(c2cnsc2)=C1 | 192.287 | 56.3564 | 2.3352 | 3 | 1 | 25 | 38.91 |
CC1OC2=C(SC=C2)C(C)(O)C1O | CC1Oc2ccsc2C(C)(O)C1O | false | CC1CC2CCCC2C(C)(C)C1C | c1cc2c(s1)CCCO2 | 200.259 | 49.9866 | 1.0974 | 4 | 2 | 25 | 49.69 |
CC1CN=C(N)CC(=O)S(=O)(=O)O1 | CC1CN=C(N)CC(=O)S(=O)(=O)O1 | true | CC1CCC(C)CC(C)(C)C(C)C1 | O=C1CC=NCCOS1(=O)=O | 206.223 | 45.5802 | -0.9912 | 6 | 1 | 23 | 98.82 |
CS(=O)(=O)C1N(C=N)C=CNC1=O | CS(=O)(=O)C1C(=O)NC=CN1C=N | false | CCC1CCCC(C)C1C(C)(C)C | O=C1CNC=CN1 | 203.223 | 46.5372 | -1.13283 | 4 | 2 | 22 | 90.33 |
CC1=CC(Cl)=CN1N1C=NC=C1O | Cc1cc(Cl)cn1-n1cncc1O | false | CC1CC(C)C(C2CCCC2C)C1 | c1ccn(-n2ccnc2)c1 | 197.625 | 48.8668 | 1.66342 | 4 | 1 | 21 | 42.98 |
CC(=O)NC(=C)C(=O)NS(N)(=O)=O | C=C(NC(C)=O)C(=O)NS(N)(=O)=O | false | CC(C)CC(C)C(C)CC(C)(C)C | 207.211 | 44.2066 | -2.0441 | 4 | 3 | 22 | 118.36 | |
CC(CNS(N)(=O)=O)COC(N)=O | CC(CNS(N)(=O)=O)COC(N)=O | true | CC(C)CCC(C)CCC(C)(C)C | 211.243 | 45.8093 | -1.4891 | 4 | 3 | 26 | 124.51 | |
CCC1=CNCCC(=C)OS1(=O)=O | C=C1CCNC=C(CC)S(=O)(=O)O1 | false | CCC1CCCCC(C)CC1(C)C | C=C1CCNC=CS(=O)(=O)O1 | 203.263 | 50.1385 | 1.0912 | 4 | 1 | 26 | 55.4 |
CCC(=O)C1=C2SC(C)=CN2C=N1 | CCC(=O)c1ncn2cc(C)sc12 | false | CCC(C)C1CCC2CC(C)CC21 | c1cn2cncc2s1 | 194.259 | 52.4275 | 2.29692 | 4 | 0 | 23 | 34.37 |
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