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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1(CC=C)CNS1(=O)=O | C=CCC1(C)CNS1(=O)=O | false | CCCC1(C)CCC1(C)C | O=S1(=O)CCN1 | 161.226 | 40.1415 | 0.2542 | 2 | 1 | 21 | 46.17 |
CCC(=C)OC1=NC=CS1 | C=C(CC)Oc1nccs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 155.222 | 42.173 | 2.4456 | 3 | 0 | 19 | 22.12 |
CC(C)N(C)C(=S)NC=C | C=CNC(=S)N(C)C(C)C | false | CCCC(C)C(C)C(C)C | 158.27 | 48.8297 | 1.3446 | 1 | 1 | 24 | 15.27 | |
CCC(CNC)S(N)(=O)=O | CCC(CNC)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 166.246 | 41.1129 | -0.7271 | 3 | 2 | 24 | 72.19 | |
CN1SN=CC1=NC(C)=O | CC(=O)N=c1cnsn1C | false | CC(C)CC1CCCC1C | N=c1cns[nH]1 | 157.198 | 37.329 | -0.0712 | 4 | 0 | 17 | 47.25 |
CCC1=C(CC)C(O)=CS1 | CCc1scc(O)c1CC | false | CCC1CCC(C)C1CC | c1ccsc1 | 156.25 | 44.7398 | 2.5785 | 2 | 1 | 22 | 20.23 |
ON=CC1=C2NCC2=NS1 | ON=Cc1snc2c1NC2 | false | CCCC1CCC2CCC12 | c1snc2c1NC2 | 155.182 | 38.8212 | 0.8767 | 5 | 2 | 15 | 57.51 |
CC1=CC=NOS(=O)(=O)N1 | CC1=CC=NOS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)NC=CC=NO1 | 162.17 | 35.3895 | -0.2594 | 4 | 1 | 16 | 67.76 |
CC(C)(C)C1=C(Cl)C=CS1 | CC(C)(C)c1sccc1Cl | false | CC1CCCC1C(C)(C)C | c1ccsc1 | 174.696 | 48.029 | 3.699 | 1 | 0 | 21 | 0 |
NC1=C(Cl)C=CC(=N)C=C1 | N=c1ccc(N)c(Cl)cc1 | false | CC1CCC(C)C(C)CC1 | N=c1cccccc1 | 154.6 | 41.7191 | 1.40167 | 2 | 2 | 17 | 49.87 |
O=C1NSC(C#C)=C1C#N | C#Cc1s[nH]c(=O)c1C#N | false | CCC1CCC(C)C1CC | O=c1ccs[nH]1 | 150.162 | 37.5897 | 0.28938 | 3 | 1 | 12 | 56.65 |
CCC#CC1=NN=C(C)S1 | CCC#Cc1nnc(C)s1 | false | CCCCC1CCC(C)C1 | c1nncs1 | 152.222 | 41.815 | 1.60802 | 3 | 0 | 18 | 25.78 |
CCNCC1CNC(=S)N1 | CCNCC1CNC(=S)N1 | true | CCCCC1CCC(C)C1 | S=C1NCCN1 | 159.258 | 46.0681 | -0.5578 | 2 | 3 | 23 | 36.09 |
CC1=CN2C=CSC2=C1Cl | Cc1cn2ccsc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2sccn2c1 | 171.652 | 45.021 | 2.96262 | 2 | 0 | 16 | 4.41 |
N#CC1NCC2=C1SC=N2 | N#CC1NCc2ncsc21 | false | CCC1CCC2CCCC12 | c1nc2c(s1)CNC2 | 151.194 | 37.3077 | 0.81098 | 4 | 1 | 15 | 48.71 |
CCNC1=CSC(N1)=NC | CCNc1csc(=NC)[nH]1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 157.242 | 44.3204 | 1.0385 | 3 | 2 | 21 | 40.18 |
CC1CNC(=N)NS1(=O)=O | CC1CNC(=N)NS1(=O)=O | true | CC1CCC(C)C(C)(C)C1 | N=C1NCCS(=O)(=O)N1 | 163.202 | 37.2469 | -1.16773 | 3 | 3 | 19 | 82.05 |
ON=C1SN2CCCC2=N1 | ON=c1nc2n(s1)CCC2 | false | CCC1CC2CCCC2C1 | N=c1nc2n(s1)CCC2 | 157.198 | 35.7745 | 0.1807 | 5 | 1 | 17 | 50.41 |
CC1(CC1)N1SC(=N)N=C1 | CC1(n2cnc(=N)s2)CC1 | false | CC1CCC(C2(C)CC2)C1 | N=c1ncn(C2CC2)s1 | 155.226 | 38.8407 | 0.93307 | 4 | 1 | 19 | 41.67 |
CCN(C)S(=O)(=O)CC#N | CCN(C)S(=O)(=O)CC#N | true | CCCC(C)(C)C(C)CC | 162.214 | 37.7038 | -0.20852 | 3 | 0 | 20 | 61.17 | |
CC1NS(=O)(=O)CC2NC12 | CC1NS(=O)(=O)CC2NC12 | true | CC1CC(C)(C)CC2CC12 | O=S1(=O)CC2NC2CN1 | 162.214 | 37.0962 | -1.3517 | 3 | 2 | 20 | 68.11 |
CC(C)=CNS(=O)(=O)NO | CC(C)=CNS(=O)(=O)NO | true | CCC(C)(C)CCC(C)C | 166.202 | 36.4087 | -0.2767 | 3 | 3 | 20 | 78.43 | |
CN(C)C1=CSC(C=C)=N1 | C=Cc1nc(N(C)C)cs1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 154.238 | 46.532 | 1.8521 | 3 | 0 | 20 | 16.13 |
CC(=C)C(NC(N)=S)=NO | C=C(C)C(=NO)NC(N)=S | false | CCC(CC(C)C)C(C)C | 159.214 | 43.9566 | 0.1834 | 3 | 3 | 19 | 70.64 | |
ClC1=COC(CN2CC2)=C1 | Clc1coc(CN2CC2)c1 | false | CC1CCC(CC2CC2)C1 | c1coc(CN2CC2)c1 | 157.6 | 38.995 | 1.7486 | 2 | 0 | 18 | 16.15 |
NCCC1=C(N)NC=C1Cl | NCCc1c(Cl)c[nH]c1N | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 159.62 | 42.9735 | 0.7515 | 2 | 3 | 20 | 67.83 |
CC=CC1(N)COS1(=O)=O | CC=CC1(N)COS1(=O)=O | true | CCCC1(C)CCC1(C)C | O=S1(=O)CCO1 | 163.198 | 36.6042 | -0.4225 | 4 | 1 | 19 | 69.39 |
CC1CC2=C(N=CS2)C1=O | CC1Cc2scnc2C1=O | false | CC1CC2CCCC2C1C | O=C1CCc2scnc21 | 153.206 | 39.3125 | 1.518 | 3 | 0 | 17 | 29.96 |
CC1=CSC(C=CC=O)=N1 | Cc1csc(C=CC=O)n1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 153.206 | 41.949 | 1.66362 | 3 | 0 | 17 | 29.96 |
CNC1=NSC(=C1)C(C)N | CNc1cc(C(C)N)sn1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 157.242 | 44.2631 | 1.2045 | 4 | 2 | 21 | 50.94 |
CC1(C)N=C(N)CS1(=O)=O | CC1(C)N=C(N)CS1(=O)=O | true | CC1CC(C)(C)C(C)(C)C1 | O=S1(=O)CC=NC1 | 162.214 | 39.4882 | -0.4919 | 4 | 1 | 20 | 72.52 |
COC(C=C)C1=CSC=N1 | C=CC(OC)c1cscn1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 155.222 | 42.061 | 2.0166 | 3 | 0 | 19 | 22.12 |
O=S(=O)(NC1CNC1)C#C | C#CS(=O)(=O)NC1CNC1 | false | CCC(C)(C)CC1CCC1 | C1CNC1 | 160.198 | 37.5462 | -1.5317 | 3 | 2 | 18 | 58.2 |
CNC1=CS(=O)(=O)C(=O)C1 | CNC1=CS(=O)(=O)C(=O)C1 | true | CCC1CC(C)C(C)(C)C1 | O=C1CC=CS1(=O)=O | 161.182 | 35.6865 | -0.6077 | 4 | 1 | 17 | 63.24 |
O=C1OC(=CS1)N1CCC1 | O=c1oc(N2CCC2)cs1 | false | CC1CCC(C2CCC2)C1 | O=c1oc(N2CCC2)cs1 | 157.194 | 39.685 | 0.9114 | 4 | 0 | 17 | 33.45 |
CC1=CC(NC(N)=S)C=C1 | CC1=CC(NC(N)=S)C=C1 | true | CC(C)CC1CCC(C)C1 | C1=CCC=C1 | 154.238 | 46.6061 | 0.7043 | 1 | 2 | 20 | 38.05 |
OCC=CS(=O)(=O)C1CN1 | O=S(=O)(C=CCO)C1CN1 | false | CCCCC(C)(C)C1CC1 | C1CN1 | 163.198 | 36.9363 | -1.1635 | 4 | 2 | 19 | 76.31 |
CC(=C)C1=CC(=O)SN1N | C=C(C)c1cc(=O)sn1N | false | CC1CC(C)C(C(C)C)C1 | O=c1cc[nH]s1 | 156.21 | 43.4374 | 0.6567 | 4 | 1 | 18 | 48.02 |
CC=CC1=C(Cl)C(C)=NS1 | CC=Cc1snc(C)c1Cl | false | CCCC1CCC(C)C1C | c1cnsc1 | 173.668 | 46.569 | 3.13802 | 2 | 0 | 18 | 12.89 |
O=C1SN2C(CC2=N1)C#C | C#CC1Cc2nc(=O)sn21 | false | CCC1CC2CC(C)CC12 | O=c1nc2n(s1)CC2 | 152.178 | 37.948 | 0.0352 | 4 | 0 | 14 | 34.89 |
CS(=O)(=O)C1=C(N)CNC1 | CS(=O)(=O)C1=C(N)CNC1 | true | CC1CCCC1C(C)(C)C | C1=CCNC1 | 162.214 | 38.9269 | -1.1955 | 4 | 2 | 20 | 72.19 |
CC1=CC(=O)SN1C(N)=N | Cc1cc(=O)sn1C(=N)N | false | CC1CC(C)C(C(C)C)C1 | O=c1cc[nH]s1 | 157.198 | 40.6281 | -0.04021 | 4 | 2 | 17 | 71.87 |
CC1=CSC=C1C(=N)NO | Cc1cscc1C(=N)NO | false | CCC(C)C1CCCC1C | c1ccsc1 | 156.21 | 40.8069 | 1.36069 | 3 | 3 | 18 | 56.11 |
CC1=C(O)C(N)=C(S1)C#C | C#Cc1sc(C)c(O)c1N | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 153.206 | 43.0682 | 1.32562 | 3 | 2 | 17 | 46.25 |
CC12OC1CC1=CSN=C21 | CC12OC1Cc1csnc12 | false | CC12CC1CC1CCCC12 | c1snc2c1CC1OC21 | 153.206 | 38.043 | 1.3132 | 3 | 0 | 17 | 25.42 |
C=NNC(=S)NCCC#C | C#CCCNC(=S)NN=C | false | CCCCCC(C)CCC | 155.226 | 46.7354 | 0.0894 | 2 | 2 | 19 | 36.42 | |
O=S1(=O)CCC2=C1C=CN2 | O=S1(=O)CCc2[nH]ccc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCc2[nH]ccc21 | 157.194 | 36.5495 | 0.3445 | 2 | 1 | 17 | 49.93 |
OC1=CC(Cl)=C2CCCN12 | Oc1cc(Cl)c2n1CCC2 | false | CC1CC(C)C2CCCC12 | c1cc2n(c1)CCC2 | 157.6 | 39.4278 | 1.7933 | 2 | 1 | 18 | 25.16 |
CN1C2CC2C2=NSC=C12 | CN1c2csnc2C2CC21 | false | CC1C2CCCC2C2CC12 | c1snc2c1NC1CC21 | 152.222 | 41.663 | 1.4488 | 3 | 0 | 18 | 16.13 |
CC(C)(CS(O)(=O)=O)C#C | C#CC(C)(C)CS(=O)(=O)O | false | CCC(C)(C)CC(C)(C)C | 162.21 | 39.0296 | 0.5336 | 2 | 1 | 20 | 54.37 | |
CC1(CCS(N)(=O)=O)CC1 | CC1(CCS(N)(=O)=O)CC1 | true | CC(C)(C)CCC1(C)CC1 | C1CC1 | 163.242 | 39.9322 | 0.4651 | 2 | 1 | 23 | 60.16 |
CC#CC1N(C)CS1(=O)=O | CC#CC1N(C)CS1(=O)=O | true | CCCC1C(C)CC1(C)C | O=S1(=O)CNC1 | 159.21 | 38.7878 | -0.3465 | 3 | 0 | 19 | 37.38 |
CC(N)C=CNS(C)(=O)=O | CC(N)C=CNS(C)(=O)=O | true | CC(C)CCCC(C)(C)C | 164.23 | 40.7689 | -0.6035 | 3 | 2 | 22 | 72.19 | |
NC1=C(N=NS1)C(=C)C#N | C=C(C#N)c1nnsc1N | false | CCC(C)C1CCCC1C | c1csnn1 | 152.182 | 38.9684 | 0.65708 | 5 | 1 | 14 | 75.59 |
CC1C(NCS1(=O)=O)C#C | C#CC1NCS(=O)(=O)C1C | false | CCC1CCC(C)(C)C1C | O=S1(=O)CCNC1 | 159.21 | 39.0055 | -0.6478 | 3 | 1 | 19 | 46.17 |
CS(=O)(=O)CC(CO)C=O | CS(=O)(=O)CC(C=O)CO | false | CCC(CC)CC(C)(C)C | 166.198 | 36.3506 | -1.1616 | 4 | 1 | 20 | 71.44 | |
CC1(C)C(O)C2=NSN=C12 | CC1(C)c2nsnc2C1O | false | CC1C2CCCC2C1(C)C | C1Cc2nsnc21 | 156.21 | 37.8948 | 0.8627 | 4 | 1 | 18 | 46.01 |
CCCN1SC=C(C)C1=O | CCCn1scc(C)c1=O | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 157.238 | 43.607 | 1.62822 | 3 | 0 | 21 | 22 |
CC1=CC(Cl)=C(C)C(N)=N1 | Cc1cc(Cl)c(C)c(N)n1 | false | CC1CC(C)C(C)C(C)C1 | c1ccncc1 | 156.616 | 43.1334 | 1.93404 | 2 | 1 | 19 | 38.91 |
CNC(CC=C)S(C)(=O)=O | C=CCC(NC)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 163.242 | 42.5055 | 0.1526 | 3 | 1 | 23 | 46.17 | |
CON1C=CC=CNC1=S | CON1C=CC=CNC1=S | true | CCC1CCCCCC1C | S=C1NC=CC=CN1 | 156.21 | 42.8617 | 0.7653 | 2 | 1 | 18 | 24.5 |
CCC1=NSC(=N1)N(C)C | CCc1nsc(N(C)C)n1 | false | CCC1CCC(C(C)C)C1 | c1ncsn1 | 157.242 | 43.614 | 1.1665 | 4 | 0 | 21 | 29.02 |
CS(=O)(=O)CCCCC=O | CS(=O)(=O)CCCCC=O | true | CCCCCCC(C)(C)C | 164.226 | 39.6258 | 0.4002 | 3 | 0 | 22 | 51.21 | |
CC1=C(N)C=C(S1)C=NO | Cc1sc(C=NO)cc1N | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 156.21 | 42.8489 | 1.44682 | 4 | 2 | 18 | 58.61 |
CC(O)COC1=CSN=C1 | CC(O)COc1cnsc1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 159.21 | 39.2898 | 0.9027 | 4 | 1 | 19 | 42.35 |
CC1OCC2=C(C)SC=C12 | Cc1scc2c1COC2C | false | CC1CCC2C(C)CCC12 | c1scc2c1COC2 | 154.234 | 42.26 | 2.64772 | 2 | 0 | 20 | 9.23 |
CN(CC=CCN)C(N)=S | CN(CC=CCN)C(N)=S | true | CCCCCC(C)C(C)C | 159.258 | 47.6098 | -0.3233 | 2 | 2 | 23 | 55.28 | |
CC=CC(O)C1=CSC=N1 | CC=CC(O)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 155.222 | 41.8878 | 1.7526 | 3 | 1 | 19 | 33.12 |
O=S1(=O)CCC2=COCC12 | O=S1(=O)CCC2=COCC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCC2=COCC21 | 160.194 | 36.2268 | 0.0876 | 3 | 0 | 18 | 43.37 |
NCCC1=CC(O)=C(N)S1 | NCCc1cc(O)c(N)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 158.226 | 43.1546 | 0.5371 | 4 | 3 | 20 | 72.27 |
O=C1CC(C#N)S(=O)(=O)C1 | N#CC1CC(=O)CS1(=O)=O | false | CCC1CC(C)CC1(C)C | O=C1CCS(=O)(=O)C1 | 159.166 | 32.8118 | -0.73382 | 4 | 0 | 15 | 75 |
NC=CC(=O)C1=NN=CS1 | NC=CC(=O)c1nncs1 | false | CCCC(C)C1CCCC1 | c1nncs1 | 155.182 | 37.5669 | 0.1932 | 5 | 1 | 15 | 68.87 |
COS(=O)(=O)NCC1CC1 | COS(=O)(=O)NCC1CC1 | true | CCC(C)(C)CCC1CC1 | C1CC1 | 165.214 | 36.6555 | -0.1228 | 3 | 1 | 21 | 55.4 |
CC1=CSN=C1C=CCN | Cc1csnc1C=CCN | false | CCCCC1CCCC1C | c1cnsc1 | 154.238 | 44.9394 | 1.42342 | 3 | 1 | 20 | 38.91 |
CC1=C(Cl)C=C(N1)C(O)=C | C=C(O)c1cc(Cl)c(C)[nH]1 | false | CC(C)C1CC(C)C(C)C1 | c1cc[nH]c1 | 157.6 | 42.2025 | 2.50522 | 1 | 2 | 18 | 36.02 |
CC1=C(Cl)C(N)=C(O1)C#C | C#Cc1oc(C)c(Cl)c1N | false | CCC1CC(C)C(C)C1C | c1ccoc1 | 155.584 | 40.8024 | 1.80492 | 2 | 1 | 16 | 39.16 |
CC1=C2NC(C=O)C2=NS1 | Cc1snc2c1NC2C=O | false | CCC1CC2C(C)CCC12 | c1snc2c1NC2 | 154.194 | 39.2787 | 1.11702 | 4 | 1 | 16 | 41.99 |
CC(C)(O)C1=NNC(=N)S1 | CC(C)(O)c1n[nH]c(=N)s1 | false | CC1CCC(C(C)(C)C)C1 | N=c1[nH]ncs1 | 159.214 | 37.5642 | 0.17807 | 4 | 3 | 19 | 72.76 |
OC1=CC(C=CC#N)=CS1 | N#CC=Cc1csc(O)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 151.19 | 40.6308 | 1.99048 | 3 | 1 | 15 | 44.02 |
CCC(C#N)C1=CN=CS1 | CCC(C#N)c1cncs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 152.222 | 40.759 | 2.16028 | 3 | 0 | 18 | 36.68 |
COS(=O)(=O)C(C)(O)C#C | C#CC(C)(O)S(=O)(=O)OC | false | CCC(C)(C)C(C)(C)CC | 164.182 | 35.3856 | -0.6957 | 4 | 1 | 18 | 63.6 | |
NC(=S)NC(=C)C(O)C#C | C#CC(O)C(=C)NC(N)=S | false | CCC(C)C(C)CC(C)C | 156.21 | 43.9009 | -0.6726 | 2 | 3 | 18 | 58.28 | |
CC1=CC(NCCO)=CS1 | Cc1cc(NCCO)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 157.238 | 44.6315 | 1.46072 | 3 | 2 | 21 | 32.26 |
CN=C1N(C)NC(O)=C1Cl | CN=c1c(Cl)c(O)[nH]n1C | false | CCC1C(C)CC(C)C1C | N=c1cc[nH][nH]1 | 161.592 | 37.9255 | 0.2427 | 3 | 2 | 18 | 53.31 |
C1NC2C1OC1=CSC=C21 | c1scc2c1OC1CNC21 | false | C1CC2CC3CCC3C2C1 | c1scc2c1OC1CNC21 | 153.206 | 39.4787 | 1.1534 | 3 | 1 | 17 | 21.26 |
CC1C(C)N(C)C(=S)N1C | CC1C(C)N(C)C(=S)N1C | true | CC1C(C)C(C)C(C)C1C | S=C1NCCN1 | 158.27 | 47.048 | 0.9255 | 1 | 0 | 24 | 6.48 |
CC#CC(=O)C1=CN=CS1 | CC#CC(=O)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 151.19 | 39.8945 | 1.3491 | 3 | 0 | 15 | 29.96 |
ClC1=C2CCC(=N)N2N=C1 | N=C1CCc2c(Cl)cnn21 | false | CC1CCC2C(C)CCC12 | N=C1CCc2ccnn21 | 155.588 | 38.6827 | 1.30807 | 3 | 1 | 16 | 41.67 |
CNN=CC1=CSC(=O)N1 | CNN=Cc1csc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 157.198 | 41.5934 | -0.0103 | 4 | 2 | 17 | 57.25 |
C=C(C#C)N1CCS1(=O)=O | C#CC(=C)N1CCS1(=O)=O | false | CCC(C)C1CCC1(C)C | O=S1(=O)CCN1 | 157.194 | 38.4658 | -0.2213 | 2 | 0 | 17 | 37.38 |
CC1(N)CC1C1=CC=NS1 | CC1(N)CC1c1ccns1 | false | CC1(C)CC1C1CCCC1 | c1cc(C2CC2)sn1 | 154.238 | 42.0644 | 1.3478 | 3 | 1 | 20 | 38.91 |
NCC1C=CC2=CSC=C12 | NCC1C=Cc2cscc21 | false | CCC1CCC2CCCC12 | C1=Cc2cscc2C1 | 151.234 | 45.1484 | 1.8172 | 2 | 1 | 19 | 26.02 |
CC1C(C)=CC2=C1N=CS2 | CC1=Cc2scnc2C1C | false | CC1CC2CCCC2C1C | C1=Cc2scnc2C1 | 151.234 | 44.18 | 2.6635 | 2 | 0 | 19 | 12.89 |
CC1OS(=O)(=O)CCC1O | CC1OS(=O)(=O)CCC1O | true | CC1CCC(C)(C)CC1C | O=S1(=O)CCCCO1 | 166.198 | 34.9576 | -0.5141 | 4 | 1 | 20 | 63.6 |
CC1=CS(=O)(=O)N(N)C1=C | C=C1C(C)=CS(=O)(=O)N1N | false | CC1CC(C)(C)C(C)C1C | C=C1C=CS(=O)(=O)N1 | 160.198 | 37.8432 | -0.077 | 3 | 1 | 18 | 63.4 |
CC(C=C)C1CCS1(=O)=O | C=CC(C)C1CCS1(=O)=O | false | CCC(C)C1CCC1(C)C | O=S1(=O)CCC1 | 160.238 | 41.5528 | 0.9956 | 2 | 0 | 22 | 34.14 |
CC1C(C)(NS1(=O)=O)C=O | CC1C(C)(C=O)NS1(=O)=O | false | CCC1(C)CC(C)(C)C1C | O=S1(=O)CCN1 | 163.198 | 35.9865 | -0.7345 | 3 | 1 | 19 | 63.24 |
CN(C)C1=CSC(CN)=N1 | CN(C)c1csc(CN)n1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 157.242 | 44.3324 | 0.6678 | 4 | 1 | 21 | 42.15 |
CC1(CNS(N)(=O)=O)CC1 | CC1(CNS(N)(=O)=O)CC1 | true | CC(C)(C)CCC1(C)CC1 | C1CC1 | 164.23 | 38.4509 | -0.4204 | 2 | 2 | 22 | 72.19 |
CC1N(C)CC2=C1N=CS2 | CC1c2ncsc2CN1C | false | CC1CC2CCCC2C1C | c1nc2c(s1)CNC2 | 154.238 | 41.996 | 1.6495 | 3 | 0 | 20 | 16.13 |
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