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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1NCC1CCS(=O)(=O)C1CO1 | CC1NCC1CCS(=O)(=O)C1CO1 | true | CC1CCC1CCC(C)(C)C1CC1 | O=S(=O)(CCC1CNC1)C1CO1 | 205.279 | 49.0985 | -0.2445 | 4 | 1 | 28 | 58.7 |
CC1C=C2OS(=O)(=O)CNC2C1N | CC1C=C2OS(=O)(=O)CNC2C1N | true | CC1CC2CC(C)(C)CCC2C1C | O=S1(=O)CNC2CCC=C2O1 | 204.251 | 47.0179 | -0.877 | 5 | 2 | 25 | 81.42 |
COC1(C)C2CC(C1=O)S(=O)(=O)N2 | COC1(C)C(=O)C2CC1NS2(=O)=O | false | CCC1(C)C2CC(C1C)C(C)(C)C2 | O=C1CC2CC1S(=O)(=O)N2 | 205.235 | 44.6695 | -0.9655 | 4 | 1 | 24 | 72.47 |
CC(N)C1=C(C)N=C(S1)C#CC=C | C=CC#Cc1nc(C)c(C(C)N)s1 | false | CCCCC1CC(C)C(C(C)C)C1 | c1cscn1 | 192.287 | 56.5284 | 2.00872 | 3 | 1 | 25 | 38.91 |
COC=CC(=O)N(N=C)S(N)(=O)=O | C=NN(C(=O)C=COC)S(N)(=O)=O | false | CCCCC(C)C(CC)C(C)(C)C | 207.211 | 45.6512 | -1.2058 | 5 | 1 | 22 | 102.06 | |
CC(O)C1=CC2OC2(CO)S1(=O)=O | CC(O)C1=CC2OC2(CO)S1(=O)=O | true | CCC12CC1CC(C(C)C)C2(C)C | O=S1(=O)C=CC2OC21 | 206.219 | 43.3734 | -1.2331 | 5 | 2 | 23 | 87.13 |
CC1C(C)(C#C)C(C)(C)CS1(=O)=O | C#CC1(C)C(C)S(=O)(=O)CC1(C)C | false | CCC1(C)C(C)C(C)(C)CC1(C)C | O=S1(=O)CCCC1 | 200.303 | 53.9698 | 1.469 | 2 | 0 | 29 | 34.14 |
CN(CC=O)C1=C(SC(=O)N1)C=C | C=Cc1sc(=O)[nH]c1N(C)CC=O | false | CCCC(C)C1CC(C)CC1CC | O=c1[nH]ccs1 | 198.247 | 54.3647 | 0.7145 | 4 | 1 | 23 | 53.17 |
ClC1=CNC(=O)C(CC#N)=C1C#C | C#Cc1c(Cl)c[nH]c(=O)c1CC#N | false | CCCC1C(C)CCC(C)C1CC | O=c1cccc[nH]1 | 192.605 | 49.3247 | 1.07568 | 2 | 1 | 18 | 56.65 |
CC=CC1=COC2=C(N=NS2)C1C | CC=CC1=COc2snnc2C1C | false | CCCC1CCC2CCCC2C1C | C1=COc2snnc2C1 | 194.259 | 51.849 | 2.494 | 4 | 0 | 23 | 35.01 |
CC1NC1C(=CS(C)(=O)=O)C1CN1 | CC1NC1C(=CS(C)(=O)=O)C1CN1 | true | CC1CC1C(CC(C)(C)C)C1CC1 | C=C(C1CN1)C1CN1 | 202.279 | 51.1032 | -0.753 | 4 | 2 | 27 | 78.02 |
CC1C=C(CN1C=N)S(=O)(=O)C#N | CC1C=C(S(=O)(=O)C#N)CN1C=N | false | CCC1CC(C(C)(C)CC)CC1C | C1=CCNC1 | 199.235 | 47.5675 | 0.07735 | 4 | 1 | 22 | 85.02 |
COC1=C(SC(C)=N1)C(C)(O)C#C | C#CC(C)(O)c1sc(C)nc1OC | false | CCC1CC(C)CC1C(C)(C)CC | c1cscn1 | 197.259 | 51.8068 | 1.30082 | 4 | 1 | 24 | 42.35 |
COS(=O)(=O)N1NC2(CC2)CC1C | COS(=O)(=O)N1NC2(CC2)CC1C | true | CCC(C)(C)C1CC2(CC2)CC1C | C1CC2(CC2)NN1 | 206.267 | 46.9475 | 0.009 | 4 | 1 | 27 | 58.64 |
CC1=CC2(C=C)C=CC(O1)S2(=O)=O | C=CC12C=CC(OC(C)=C1)S2(=O)=O | false | CCC12CCC(CC(C)C1)C2(C)C | O=S1(=O)C2C=COC1C=C2 | 198.243 | 49.6178 | 1.1559 | 3 | 0 | 23 | 43.37 |
OC1=C2C3CC=CC3=CN2C(=N)S1 | N=c1sc(O)c2n1C=C1C=CCC12 | false | CC1CC(C)C2C1CC1CCCC12 | N=c1scc2n1C=C1C=CCC12 | 192.243 | 50.5995 | 1.63267 | 4 | 2 | 21 | 49.01 |
CN=C1NC2=NN=C(S2)C#CC#C1 | CN=c1c#cc#cc2nnc([nH]1)s2 | false | CCC1CCCCC2CCC(C1)C2 | N=c1c#cc#cc2nnc([nH]1)s2 | 188.215 | 47.4107 | 0.31286 | 4 | 1 | 17 | 53.93 |
C=CCC1=C(NSC1=N)C(=O)C=O | C=CCc1c(C(=O)C=O)[nH]sc1=N | false | CCCC1C(C)CCC1C(C)CC | N=c1cc[nH]s1 | 196.231 | 48.8199 | 0.66577 | 4 | 2 | 21 | 73.78 |
CON=C(C)NCCCNC(N)=S | CON=C(C)NCCCNC(N)=S | true | CCCC(C)CCCCCC(C)C | 204.299 | 57.5258 | -0.2209 | 3 | 3 | 29 | 71.67 | |
CC1(C)C2(O)COCC12S(O)(=O)=O | CC1(C)C2(O)COCC12S(=O)(=O)O | false | CC(C)(C)C12CCCC1(C)C2(C)C | C1OCC2CC12 | 208.235 | 43.8294 | -0.5859 | 4 | 2 | 25 | 83.83 |
CC1CN1C1=NSN=C1C1COC1 | CC1CN1c1nsnc1C1COC1 | false | CC1CC1C1CCCC1C1CCC1 | C1OCC1c1nsnc1N1CC1 | 197.263 | 50.277 | 0.8604 | 5 | 0 | 24 | 38.02 |
CC1=CCNC(C2CN2)S(=O)(=O)N1 | CC1=CCNC(C2CN2)S(=O)(=O)N1 | true | CC1CCCC(C2CC2)C(C)(C)C1 | O=S1(=O)NC=CCNC1C1CN1 | 203.267 | 49.3939 | -1.2893 | 4 | 3 | 26 | 80.14 |
CON(CC1=C(C)C=NS1)C(N)=S | CON(Cc1sncc1C)C(N)=S | false | CCC(CC1CCCC1C)C(C)C | c1cnsc1 | 217.319 | 56.1884 | 1.05852 | 4 | 1 | 24 | 51.38 |
CS(=O)(=O)N(C=NO)N1CC1C#N | CS(=O)(=O)N(C=NO)N1CC1C#N | true | CCCC(C1CC1CC)C(C)(C)C | C1CN1 | 204.211 | 43.0683 | -1.21172 | 6 | 1 | 21 | 96.77 |
CNN(C(C)=O)S(=O)(=O)CCOC | CNN(C(C)=O)S(=O)(=O)CCOC | true | CCCCC(C)(C)C(CC)C(C)C | 210.255 | 47.2425 | -1.0545 | 5 | 1 | 27 | 75.71 | |
CC1C=C(C#N)C(=C1)S(=O)(=O)C#N | CC1C=C(C#N)C(S(=O)(=O)C#N)=C1 | false | CCC1CC(C)CC1C(C)(C)CC | C1=CCC=C1 | 194.215 | 45.4758 | 0.86586 | 4 | 0 | 19 | 81.72 |
CN1CC(N)CC2=C(C1)SC(=N)N2 | CN1Cc2sc(=N)[nH]c2CC(N)C1 | false | CC1CC(C)CC2CC(C)CC2C1 | N=c1[nH]c2c(s1)CNCCC2 | 198.295 | 52.5378 | -0.12913 | 4 | 3 | 27 | 68.9 |
OC1C2=C(CC(=C)C=C2)NS1(=O)=O | C=C1C=CC2=C(C1)NS(=O)(=O)C2O | false | CC1CCC2C(C1)CC(C)(C)C2C | C=C1C=CC2=C(C1)NS(=O)(=O)C2 | 199.231 | 47.9853 | 0.008 | 3 | 2 | 22 | 66.4 |
CC1ON=C2C=CCC12S(C)(=O)=O | CC1ON=C2C=CCC21S(C)(=O)=O | false | CC1CCC2CCCC12C(C)(C)C | C1=CC2=NOCC2C1 | 201.247 | 49.3138 | 0.5044 | 4 | 0 | 24 | 55.73 |
C=C1C=NOC2OC3=NSC=C3C12 | C=C1C=NOC2Oc3nscc3C12 | false | CC1CCCC2CC3CCCC3C12 | C=C1C=NOC2Oc3nscc3C12 | 194.215 | 47.988 | 1.5174 | 5 | 0 | 19 | 43.71 |
OC1=COC(=CC1=O)C1=NSC=C1 | O=c1cc(-c2ccsn2)occ1O | false | CC1CCC(C2CCCC2)CC1C | O=c1ccoc(-c2ccsn2)c1 | 195.199 | 47.7508 | 1.4689 | 5 | 1 | 18 | 63.33 |
CCC1=CC2=C(SC(=N)N2C)C=N1 | CCc1cc2c(cn1)sc(=N)n2C | false | CCC1CCC2CC(C)C(C)C2C1 | N=c1[nH]c2ccncc2s1 | 193.275 | 53.8237 | 1.67667 | 4 | 1 | 24 | 41.67 |
NN=CCC=C1CCNNS1(=O)=O | NN=CCC=C1CCNNS1(=O)=O | true | CCCCCC1CCCCC1(C)C | C=C1CCNNS1(=O)=O | 204.255 | 50.0546 | -0.9674 | 5 | 3 | 25 | 96.58 |
CCC(=O)CN1C(=N)C=CS1(=O)=O | CCC(=O)CN1C(=N)C=CS1(=O)=O | true | CCC(C)CC1C(C)CCC1(C)C | N=C1C=CS(=O)(=O)N1 | 202.235 | 47.7905 | 0.10187 | 4 | 1 | 23 | 78.3 |
OC=C1N(C=N)C(=N)C2=CSC=C12 | N=CN1C(=N)c2cscc2C1=CO | false | CCC1C(C)C2CCCC2C1CC | C=C1NC(=N)c2cscc21 | 193.231 | 52.3762 | 1.85254 | 4 | 3 | 20 | 71.17 |
NCC12CCC1N1C(=O)SN=C1C2 | NCC12CCC1n1c(nsc1=O)C2 | false | CCC12CCC1C1C(C)CCC1C2 | O=c1snc2n1C1CCC1C2 | 197.263 | 49.8364 | 0.1409 | 5 | 1 | 24 | 60.91 |
CC1CNC1C1=NOC2=C1SC=N2 | CC1CNC1c1noc2ncsc12 | false | CC1CCC1C1CCC2CCCC21 | c1nc2onc(C3CCN3)c2s1 | 195.247 | 49.5887 | 1.5647 | 5 | 1 | 22 | 50.95 |
CCC(C)(CC)CCC1=CSC=N1 | CCC(C)(CC)CCc1cscn1 | false | CCC(C)(CC)CCC1CCCC1 | c1cscn1 | 197.347 | 59.124 | 3.902 | 2 | 0 | 32 | 12.89 |
CNC1=C(C#N)C(CCO)=C(O)S1 | CNc1sc(O)c(CCO)c1C#N | false | CCCC1C(C)CC(CC)C1CC | c1ccsc1 | 198.247 | 51.0353 | 0.90188 | 5 | 3 | 23 | 76.28 |
O=COC1=CC(=O)SN1N1CCC1 | O=COc1cc(=O)sn1N1CCC1 | false | CCCC1CC(C)CC1C1CCC1 | O=c1ccn(N2CCC2)s1 | 200.219 | 47.839 | -0.2133 | 6 | 0 | 21 | 51.54 |
CNC(=O)CS(=O)(=O)NC(=N)C=C | C=CC(=N)NS(=O)(=O)CC(=O)NC | false | CCC(C)CC(C)(C)CC(C)CC | 205.239 | 48.9129 | -1.18493 | 4 | 3 | 24 | 99.12 | |
NC1=C(Cl)C2=C(S1)C1CCC2OC1 | Nc1sc2c(c1Cl)C1CCC2CO1 | false | CC1CC2C3CCC(CC3)C2C1C | c1cc2c(s1)C1CCC2OC1 | 215.705 | 54.4094 | 2.9324 | 3 | 1 | 23 | 35.25 |
CN1OCC2C(CNC2=O)S1(=O)=O | CN1OCC2C(=O)NCC2S1(=O)=O | false | CC1CCC2C1CCC(C)C2(C)C | O=C1NCC2C1CONS2(=O)=O | 206.223 | 42.9225 | -1.6922 | 4 | 1 | 23 | 75.71 |
O=S1(=O)OC=CC=C(CC2CN2)O1 | O=S1(=O)OC=CC=C(CC2CN2)O1 | true | CC1(C)CCCCC(CC2CC2)C1 | O=S1(=O)OC=CC=C(CC2CN2)O1 | 203.219 | 44.7205 | 0.0375 | 5 | 1 | 22 | 74.54 |
CCCC(CC1=C(Cl)C=NN1)=NN | CCCC(Cc1[nH]ncc1Cl)=NN | false | CCCC(CC)CC1CCCC1C | c1cn[nH]c1 | 200.673 | 53.8321 | 1.7204 | 3 | 2 | 26 | 67.06 |
CC1CCC2(CN2C(=S)NN1)C=O | CC1CCC2(C=O)CN2C(=S)NN1 | false | CCC12CCC(C)CCC(C)C1C2 | S=C1NNCCCC2CN12 | 199.279 | 53.0664 | -0.1989 | 3 | 2 | 26 | 44.14 |
OS(=O)(=O)C#CCC1C=CC2CC12 | O=S(=O)(O)C#CCC1C=CC2CC12 | false | CC(C)(C)CCCC1CCC2CC12 | C1=CC2CC2C1 | 198.243 | 48.1686 | 1.0473 | 2 | 1 | 23 | 54.37 |
COC(=C)CN1CC1S(=O)(=O)CO | C=C(CN1CC1S(=O)(=O)CO)OC | false | CCC(C)CC1CC1C(C)(C)CC | C1CN1 | 207.251 | 47.5156 | -0.8472 | 5 | 1 | 26 | 66.61 |
N=C1CC2C(CC(=O)CS2(=O)=O)N1 | N=C1CC2C(CC(=O)CS2(=O)=O)N1 | true | CC1CC2CC(C)CC(C)(C)C2C1 | N=C1CC2C(CC(=O)CS2(=O)=O)N1 | 202.235 | 46.4662 | -0.91823 | 4 | 2 | 23 | 87.09 |
CC(C1CC1)C(=C)S(=O)(=O)N1CC1 | C=C(C(C)C1CC1)S(=O)(=O)N1CC1 | false | CC(C1CC1)C(C)C(C)(C)C1CC1 | C=C(CC1CC1)S(=O)(=O)N1CC1 | 201.291 | 51.5208 | 1.1916 | 2 | 0 | 28 | 37.15 |
CC1=NC(=CN1)C(=O)CS(C)(=O)=O | Cc1nc(C(=O)CS(C)(=O)=O)c[nH]1 | false | CC1CCC(C(C)CC(C)(C)C)C1 | c1c[nH]cn1 | 202.235 | 47.366 | -0.05458 | 4 | 1 | 23 | 79.89 |
OC1C=NN=CC2=NC(=CS2)C1=O | O=C1c2csc(n2)C=NN=CC1O | false | CC1CCCCC2CCC(C2)C1C | O=C1CC=NN=Cc2nc1cs2 | 195.203 | 48.5373 | 0.105 | 6 | 1 | 18 | 74.91 |
CCN1CCS(=O)(=O)C=NOC1=N | CCN1CCS(=O)(=O)C=NOC1=N | true | CCC1CCC(C)(C)CCCC1C | N=C1NCCS(=O)(=O)C=NO1 | 205.239 | 48.3375 | -0.36863 | 5 | 1 | 24 | 82.82 |
N=C1SC=C2COC=C(CN12)C#C | C#CC1=COCc2csc(=N)n2C1 | false | CCC1CCCC2CCC(C)C2C1 | N=c1scc2n1CC=COC2 | 192.243 | 49.8687 | 1.07637 | 4 | 1 | 21 | 38.01 |
O=CN1N=C(CC#N)CCNC1=S | N#CCC1=NN(C=O)C(=S)NCC1 | false | CCCC1CCCC(C)C(CC)C1 | S=C1NCCC=NN1 | 196.235 | 50.7857 | -0.00732 | 4 | 1 | 21 | 68.49 |
CN1CCC1C1=CSC(C=C)=C1Cl | C=Cc1scc(C2CCN2C)c1Cl | false | CCC1CCC(C2CCC2C)C1C | c1cc(C2CCN2)cs1 | 213.733 | 59.408 | 3.4211 | 2 | 0 | 25 | 3.24 |
ON1C=C(Cl)C2=C1C=NC(=N)C2=C | C=C1C(=N)N=Cc2c1c(Cl)cn2O | false | CC1CCC2C(C)CC(C)C2C1C | C=C1C(=N)N=Cc2[nH]ccc21 | 195.609 | 50.9812 | 1.80177 | 3 | 2 | 19 | 61.37 |
CC1=C2NC=NC3=CC=CC(S1)=C23 | Cc1sc2cccc3c2c1NC=N3 | false | CC1CC2CCCC3CCCC1C32 | C1=Nc2cccc3scc(c23)N1 | 188.255 | 58.3367 | 3.29502 | 3 | 1 | 21 | 24.39 |
CCC1(C=CC2CN12)S(=O)(=O)C=O | CCC1(S(=O)(=O)C=O)C=CC2CN21 | false | CCC(C)(C)C1(CC)CCC2CC21 | C1=CC2CN2C1 | 201.247 | 48.3263 | -0.0483 | 4 | 0 | 24 | 54.22 |
O=S(=O)(N=C1N2CC2C2CN12)C#C | C#CS(=O)(=O)N=C1N2CC2C2CN12 | false | CCC(C)(C)CC1C2CC2C2CC21 | N=C1N2CC2C2CN12 | 197.219 | 46.1758 | -1.3551 | 2 | 0 | 20 | 52.52 |
O=S1(=O)COCCN=C(NN1)C#C | C#CC1=NCCOCS(=O)(=O)NN1 | false | CCC1CCCCCC(C)(C)CC1 | O=S1(=O)COCCN=CNN1 | 203.223 | 47.1452 | -1.5702 | 5 | 2 | 22 | 79.79 |
C(C#CC1=NON=C1)C1=CC=NS1 | C(#Cc1cnon1)Cc1ccns1 | false | C1CCC(CCCC2CCCC2)C1 | C(#Cc1cnon1)Cc1ccns1 | 191.215 | 46.994 | 1.1203 | 5 | 0 | 18 | 51.81 |
CC1=CC2=C(SN=N2)C(O)CCO1 | CC1=Cc2nnsc2C(O)CCO1 | false | CC1CCCC(C)C2CCCC2C1 | C1=Cc2nnsc2CCCO1 | 198.247 | 49.0888 | 1.3526 | 5 | 1 | 23 | 55.24 |
CC=CCOC=CC1NCS1(=O)=O | CC=CCOC=CC1NCS1(=O)=O | true | CCCCCCCC1CCC1(C)C | O=S1(=O)CNC1 | 203.263 | 50.6165 | 0.3944 | 4 | 1 | 26 | 55.4 |
CCN=C(NO)C1N(C)CS1(=O)=O | CCN=C(NO)C1N(C)CS1(=O)=O | true | CCCC(CC)C1C(C)CC1(C)C | O=S1(=O)CNC1 | 207.255 | 48.236 | -0.9726 | 5 | 2 | 26 | 82 |
CC(C(C)=C)C1=C(Cl)C(NO)=NN1 | C=C(C)C(C)c1[nH]nc(NO)c1Cl | false | CCC1CCC(C(C)C(C)C)C1C | c1cn[nH]c1 | 201.657 | 52.2359 | 2.5438 | 3 | 3 | 25 | 60.94 |
CS(=O)(=O)OC1=CC(CC1)C(N)=O | CS(=O)(=O)OC1=CC(C(N)=O)CC1 | false | CC(C)C1CCC(CC(C)(C)C)C1 | C1=CCCC1 | 205.235 | 45.9302 | -0.2582 | 4 | 1 | 24 | 86.46 |
CNC1=C(N(C)C(=O)S1)C(=O)C#N | CNc1sc(=O)n(C)c1C(=O)C#N | false | CCC(C)C1C(CC)CC(C)C1C | O=c1[nH]ccs1 | 197.219 | 49.0502 | 0.19478 | 6 | 1 | 20 | 74.89 |
CC1C2=CSC(CCO)=C2C1(C)C | CC1c2csc(CCO)c2C1(C)C | false | CCCC1CCC2C(C)C(C)(C)C12 | c1scc2c1CC2 | 196.315 | 56.5498 | 2.6776 | 2 | 1 | 29 | 20.23 |
ClC1=COC(C#C)=C1NC(=O)C#C | C#CC(=O)Nc1c(Cl)coc1C#C | false | CCC(C)CC1C(C)CCC1CC | c1ccoc1 | 193.589 | 49.1157 | 1.486 | 2 | 1 | 17 | 42.24 |
C=CC1=NN=C(S1)N(C=O)C1CC1 | C=Cc1nnc(N(C=O)C2CC2)s1 | false | CCC1CCC(C(CC)C2CC2)C1 | c1nnc(NC2CC2)s1 | 195.247 | 51.565 | 1.3063 | 4 | 0 | 22 | 46.09 |
CC1=C(N)SC=C1C1CC2CC1O2 | Cc1c(C2CC3CC2O3)csc1N | false | CC1CCC(C2CC3CC2C3)C1C | c1cc(C2CC3CC2O3)cs1 | 195.287 | 54.1044 | 2.28352 | 3 | 1 | 26 | 35.25 |
OC(C=C)C12CC1NS(=O)(=O)NN2 | C=CC(O)C12CC1NS(=O)(=O)NN2 | false | CCC(C)C12CCC(C)(C)CC1C2 | O=S1(=O)NNC2CC2N1 | 205.239 | 45.6667 | -2.0134 | 4 | 4 | 24 | 90.46 |
NCC1C(=C)CCC11COS1(=O)=O | C=C1CCC2(COS2(=O)=O)C1CN | false | CCC1C(C)CCC12CCC2(C)C | C=C1CCC2(COS2(=O)=O)C1 | 203.263 | 48.5212 | 0.0101 | 4 | 1 | 26 | 69.39 |
N=C1C=C2SN1C(=N)CC=CC=C2 | N=C1CC=CC=Cc2cc(=N)n1s2 | false | CC1CCCCCC2CC(C)C1C2 | N=C1CC=CC=Cc2cc(=N)n1s2 | 191.259 | 54.0794 | 1.82754 | 4 | 2 | 22 | 52.63 |
OCCOCCC1=C(SC=C1)C=C | C=Cc1sccc1CCOCCO | false | CCCCCCC1CCCC1CC | c1ccsc1 | 198.287 | 56.0188 | 1.9425 | 3 | 1 | 27 | 29.46 |
COC1=C2N(SC=C2N2CC2)C=C1 | COc1ccn2scc(N3CC3)c12 | false | CCC1CCC2CCC(C3CC3)C12 | c1cc2c(N3CC3)csn2c1 | 194.259 | 54.039 | 1.8294 | 4 | 0 | 23 | 16.65 |
O=C(NC=CC#C)OC1=CC=NS1 | C#CC=CNC(=O)Oc1ccns1 | false | CCCCCC(C)CC1CCCC1 | c1cnsc1 | 194.215 | 49.2467 | 1.3784 | 4 | 1 | 19 | 51.22 |
CN1C(CONC(=S)NC1=S)C#C | C#CC1CONC(=S)NC(=S)N1C | false | CCC1CCCC(C)CC(C)C1C | S=C1NCCONC(=S)N1 | 215.303 | 57.8034 | -0.3858 | 3 | 2 | 22 | 36.53 |
CNC(=S)N(C)C(=NO)C1(C)CN1 | CNC(=S)N(C)C(=NO)C1(C)CN1 | true | CCC(C)C(C)C(CC)C1(C)CC1 | C1CN1 | 202.283 | 55.0499 | -0.4279 | 4 | 3 | 27 | 69.8 |
OC1CC11CS(=O)(=O)CC2COC12 | O=S1(=O)CC2COC2C2(CC2O)C1 | false | CC1CC12CC(C)(C)CC1CCC12 | O=S1(=O)CC2COC2C2(CC2)C1 | 204.247 | 44.9406 | -0.8192 | 4 | 1 | 25 | 63.6 |
COC(C1=CC=NS1)C1(C)CCC1 | COC(c1ccns1)C1(C)CCC1 | false | CCC(C1CCCC1)C1(C)CCC1 | c1cc(CC2CCC2)sn1 | 197.303 | 53.822 | 3.0208 | 3 | 0 | 28 | 22.12 |
CNC(CN)C1=C(CCN)SC=C1 | CNC(CN)c1ccsc1CCN | false | CCCC1CCCC1C(CC)CC | c1ccsc1 | 199.323 | 57.9325 | 0.4685 | 4 | 3 | 30 | 64.07 |
NC1(CN(C1)S(N)(=O)=O)C(O)CO | NC1(C(O)CO)CN(S(N)(=O)=O)C1 | false | CCC(C)C1(C)CC(C(C)(C)C)C1 | C1CNC1 | 211.243 | 44.6912 | -3.4438 | 5 | 4 | 26 | 129.88 |
NN1C=C(N)SC1=NCC(=C)CO | C=C(CO)CN=c1sc(N)cn1N | false | CCC(C)CCC1CC(C)CC1C | N=c1[nH]ccs1 | 200.267 | 53.5276 | -0.7052 | 6 | 3 | 25 | 89.56 |
CCC12COC1CC(=C)N2C(N)=S | C=C1CC2OCC2(CC)N1C(N)=S | false | CCC12CCC1CC(C)C2C(C)C | C=C1CC2OCC2N1 | 198.291 | 55.1434 | 0.997 | 2 | 1 | 27 | 38.49 |
OCC1OC2CC2(N2CC2)S1(=O)=O | O=S1(=O)C(CO)OC2CC21N1CC1 | false | CCC1CC2CC2(C2CC2)C1(C)C | O=S1(=O)COC2CC21N1CC1 | 205.235 | 43.5876 | -1.466 | 5 | 1 | 24 | 66.61 |
COC1COC2=CN3C=NSC3=C12 | COC1COc2cn3cnsc3c21 | false | CCC1CCC2CC3CCCC3C12 | c1nsc2c3c(cn12)OCC3 | 196.231 | 48.314 | 1.4757 | 5 | 0 | 21 | 35.76 |
CC1C2CC(CO2)CC=CS1(=O)=O | CC1C2CC(CC=CS1(=O)=O)CO2 | false | CC1C2CCC(CCCC1(C)C)C2 | O=S1(=O)C=CCC2COC(C2)C1 | 202.275 | 49.9858 | 1.1122 | 3 | 0 | 27 | 43.37 |
CCC12C(C)CC1N(C)C(=S)N2N | CCC12C(C)CC1N(C)C(=S)N2N | true | CCC12C(C)CC1C(C)C(C)C2C | S=C1NC2CCC2N1 | 199.323 | 56.9784 | 0.9496 | 2 | 1 | 30 | 32.5 |
CC1=C(CN(C1)N=C)NS(N)(=O)=O | C=NN1CC(C)=C(NS(N)(=O)=O)C1 | false | CCC1CC(C)C(CC(C)(C)C)C1 | C1=CCNC1 | 204.255 | 50.0649 | -1.0153 | 4 | 2 | 25 | 87.79 |
C=C1OC=NN=C2SNC(C#N)=C12 | C=C1OC=NN=C2SNC(C#N)=C12 | true | CCC1CCC2CCCCC(C)C12 | C=C1OC=NN=C2SNC=C12 | 192.203 | 49.5177 | 0.90118 | 6 | 1 | 17 | 69.77 |
CC1C(NS(C)(=O)=O)C1C(=O)C=O | CC1C(NS(C)(=O)=O)C1C(=O)C=O | true | CCC(C)C1C(C)C1CC(C)(C)C | C1CC1 | 205.235 | 45.4925 | -1.0619 | 4 | 1 | 24 | 80.31 |
CC1=C(C(=C)OC=O)C(O)=C(N)S1 | C=C(OC=O)c1c(C)sc(N)c1O | false | CCCC(C)C1C(C)CC(C)C1C | c1ccsc1 | 199.231 | 51.3162 | 1.48802 | 5 | 2 | 22 | 72.55 |
CC1C=C2ON3C(=O)SC=C3C2=C1 | CC1C=c2on3c(=O)scc3c2=C1 | false | CC1CC2CC3C(C)CCC3C2C1 | O=c1scc2c3c(on12)=CCC=3 | 193.227 | 51.154 | 0.1647 | 4 | 0 | 20 | 34.62 |
CC(C1OC1C)C(=N)N(O)C(N)=S | CC1OC1C(C)C(=N)N(O)C(N)=S | false | CC(C)C(C)C(C)C(C)C1CC1C | C1CO1 | 203.267 | 51.6366 | 0.32187 | 4 | 3 | 26 | 85.87 |
CC1C2CC(CCN)C1NC(=S)N2 | CC1C2CC(CCN)C1NC(=S)N2 | true | CCCC1CC2CC(C)CC1C2C | S=C1NC2CCC(C2)N1 | 199.323 | 57.3878 | 0.2061 | 2 | 3 | 30 | 50.08 |
CC1CC1C1=NC=C(S1)N1CCC1 | CC1CC1c1ncc(N2CCC2)s1 | false | CC1CC1C1CCC(C2CCC2)C1 | c1nc(C2CC2)sc1N1CCC1 | 194.303 | 55.466 | 2.4766 | 3 | 0 | 27 | 16.13 |
CS(=O)(=O)CC1OC(CO)=CC1O | CS(=O)(=O)CC1OC(CO)=CC1O | true | CCC1CC(C)C(CC(C)(C)C)C1 | C1=COCC1 | 208.235 | 45.7594 | -1.3331 | 5 | 2 | 25 | 83.83 |
C=CN1NC(=O)N=C1C1=NC=CS1 | C=Cn1[nH]c(=O)nc1-c1nccs1 | false | CCC1CC(C)CC1C1CCCC1 | O=c1nc(-c2nccs2)[nH][nH]1 | 194.219 | 50.3427 | 0.7954 | 5 | 1 | 19 | 63.57 |
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