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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCNC1=C(CO)N=NS1 | CCNc1snnc1CO | false | CCCC1CCCC1CC | c1csnn1 | 159.214 | 39.9955 | 0.4622 | 5 | 2 | 19 | 58.04 |
CNC1=CN=C(S1)C#CC | CC#Cc1ncc(NC)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 152.222 | 44.2127 | 1.5562 | 3 | 1 | 18 | 24.92 |
C=COC1=CC=CS1(=O)=O | C=COC1=CC=CS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CC=C1 | 158.178 | 37.4248 | 0.93 | 3 | 0 | 16 | 43.37 |
NC1=CC(CNC=O)=CS1 | Nc1cc(CNC=O)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 156.21 | 41.6351 | 0.5763 | 3 | 2 | 18 | 55.12 |
O=C1SN(OC2CC2)C=C1 | O=c1ccn(OC2CC2)s1 | false | CC1CCC(CC2CC2)C1 | O=c1ccn(OC2CC2)s1 | 157.194 | 38.181 | 0.5008 | 4 | 0 | 17 | 31.23 |
CCCC1=C(Cl)C(N)=CN1 | CCCc1[nH]cc(N)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 158.632 | 44.2101 | 2.2028 | 1 | 2 | 21 | 41.81 |
CN=C(N)C1CS(=O)(=O)N1 | CN=C(N)C1CS(=O)(=O)N1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCN1 | 163.202 | 38.2569 | -1.725 | 3 | 2 | 19 | 84.55 |
CN=C1C=NSN1C(C)=C | C=C(C)n1sncc1=NC | false | CCC1CCCC1C(C)C | N=c1cns[nH]1 | 155.226 | 42.595 | 0.9657 | 4 | 0 | 19 | 30.18 |
CC(O)CC(=C)S(N)(=O)=O | C=C(CC(C)O)S(N)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 165.214 | 38.545 | -0.4405 | 3 | 2 | 21 | 80.39 | |
CC(C)(CN)C1=CN=NS1 | CC(C)(CN)c1cnns1 | false | CCC(C)(C)C1CCCC1 | c1csnn1 | 157.242 | 41.9894 | 0.7744 | 4 | 1 | 21 | 51.8 |
CC(=O)C1=CC=C(S1)C#N | CC(=O)c1ccc(C#N)s1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 151.19 | 39.0385 | 1.82238 | 3 | 0 | 15 | 40.86 |
NC1=NN=C(S1)C=CC=O | Nc1nnc(C=CC=O)s1 | false | CCCCC1CCC(C)C1 | c1nncs1 | 155.182 | 39.4194 | 0.3324 | 5 | 1 | 15 | 68.87 |
NC1=C(SC=C1)C=CCO | Nc1ccsc1C=CCO | false | CCCCC1CCCC1C | c1ccsc1 | 155.222 | 44.8512 | 1.3358 | 3 | 2 | 19 | 46.25 |
CCC1=C(C=NS1)C(C)=C | C=C(C)c1cnsc1CC | false | CCC1CCCC1C(C)C | c1cnsc1 | 153.25 | 46.2 | 2.7386 | 2 | 0 | 21 | 12.89 |
O=S1(=O)OC=CCN2CC12 | O=S1(=O)OC=CCN2CC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)OC=CCN2CC21 | 161.182 | 34.5058 | -0.4982 | 4 | 0 | 17 | 46.38 |
CC(=CS(=O)(=O)C#C)C#N | C#CS(=O)(=O)C=C(C)C#N | false | CCC(C)CC(C)(C)CC | 155.178 | 37.1228 | 0.41928 | 3 | 0 | 15 | 57.93 | |
OCCC#CC1=CSC=N1 | OCCC#Cc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 153.206 | 40.6948 | 0.877 | 3 | 1 | 17 | 33.12 |
NC(=S)N(CCC#C)C=O | C#CCCN(C=O)C(N)=S | false | CCCCC(CC)C(C)C | 156.21 | 43.0054 | -0.2883 | 2 | 1 | 18 | 46.33 | |
CC1=NC(C)=C(CC=C)S1 | C=CCc1sc(C)nc1C | false | CCCC1CC(C)CC1C | c1cscn1 | 153.25 | 45.489 | 2.48844 | 2 | 0 | 21 | 12.89 |
CC=CC1OC2=CSN=C12 | CC=CC1Oc2csnc21 | false | CCCC1CC2CCCC12 | c1snc2c1OC2 | 153.206 | 40.297 | 2.1527 | 3 | 0 | 17 | 22.12 |
CCNC1C=COS1(=O)=O | CCNC1C=COS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CC=CO1 | 163.198 | 36.6095 | -0.2043 | 4 | 1 | 19 | 55.4 |
OC1=CN2CS(=O)(=O)C2=C1 | O=S1(=O)Cn2cc(O)cc21 | false | CC1CC2CC(C)(C)C2C1 | O=S1(=O)Cn2cccc21 | 159.166 | 33.2826 | -0.0615 | 4 | 1 | 15 | 59.3 |
CC1(CC1S(O)(=O)=O)C=C | C=CC1(C)CC1S(=O)(=O)O | false | CCC1(C)CC1C(C)(C)C | C1CC1 | 162.21 | 38.2576 | 0.8388 | 2 | 1 | 20 | 54.37 |
COC(=N)NC1=NC=CS1 | COC(=N)Nc1nccs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 157.198 | 40.4724 | 1.13617 | 4 | 2 | 17 | 58 |
N=C1NCC=CCS1(=O)=O | N=C1NCC=CCS1(=O)=O | true | CC1CCCCCC1(C)C | N=C1NCC=CCS1(=O)=O | 160.198 | 38.6562 | -0.50463 | 3 | 2 | 18 | 70.02 |
OC1=CSC(=C1)C1CCO1 | Oc1csc(C2CCO2)c1 | false | CC1CCC(C2CCC2)C1 | c1csc(C2CCO2)c1 | 156.206 | 39.2938 | 1.9151 | 3 | 1 | 18 | 29.46 |
CCC1OS(=O)(=O)C1OC | CCC1OS(=O)(=O)C1OC | true | CCC1CC(C)(C)C1CC | O=S1(=O)CCO1 | 166.198 | 34.8808 | 0.0975 | 4 | 0 | 20 | 52.6 |
CC(C)N(C1CC1)C(N)=S | CC(C)N(C(N)=S)C1CC1 | false | CC(C)C(C(C)C)C1CC1 | C1CC1 | 158.27 | 46.7824 | 1.1028 | 1 | 1 | 24 | 29.26 |
O=S1(=O)CC2(CN2)C2NC12 | O=S1(=O)CC2(CN2)C2NC21 | false | CC1(C)CC2(CC2)C2CC21 | O=S1(=O)CC2(CN2)C2NC21 | 160.198 | 35.2322 | -1.9453 | 4 | 2 | 18 | 78.02 |
CCN(CC=O)S(N)(=O)=O | CCN(CC=O)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 166.202 | 36.4182 | -1.2893 | 3 | 1 | 20 | 80.47 | |
CC1=CN2SC(=O)C=C2N1 | Cc1cn2sc(=O)cc2[nH]1 | false | CC1CC2CC(C)CC2C1 | O=c1cc2[nH]ccn2s1 | 154.194 | 40.6317 | 0.99752 | 3 | 1 | 16 | 37.27 |
CC(=C)C1=C(N)SC=C1N | C=C(C)c1c(N)csc1N | false | CC(C)C1C(C)CCC1C | c1ccsc1 | 154.238 | 47.8518 | 1.9456 | 3 | 2 | 20 | 52.04 |
CC=C(C)CN(C)C(N)=S | CC=C(C)CN(C)C(N)=S | true | CCC(C)CC(C)C(C)C | 158.27 | 48.8464 | 1.128 | 1 | 1 | 24 | 29.26 | |
C=CC1C(=C)CNS1(=O)=O | C=CC1C(=C)CNS1(=O)=O | true | CCC1C(C)CCC1(C)C | C=C1CNS(=O)(=O)C1 | 159.21 | 40.0475 | 0.0302 | 2 | 1 | 19 | 46.17 |
CCCCN1SC(=O)N=C1 | CCCCn1cnc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1nc[nH]s1 | 158.226 | 41.282 | 1.1049 | 4 | 0 | 20 | 34.89 |
CCC1=CNC(=S)NOC1 | CCC1=CNC(=S)NOC1 | true | CCC1CCCC(C)CC1 | S=C1NC=CCON1 | 158.226 | 43.1954 | 0.6896 | 2 | 2 | 20 | 33.29 |
C=CN1C=C(SC1=O)C#N | C=Cn1cc(C#N)sc1=O | false | CCC1CC(C)C(CC)C1 | O=c1[nH]ccs1 | 152.178 | 39.681 | 0.88198 | 4 | 0 | 14 | 45.79 |
NCCC#CCS(O)(=O)=O | NCCC#CCS(=O)(=O)O | false | CCCCCCC(C)(C)C | 163.198 | 37.863 | -0.7736 | 3 | 2 | 19 | 80.39 | |
CNC1(CC1O)S(C)(=O)=O | CNC1(S(C)(=O)=O)CC1O | false | CCC1(C(C)(C)C)CC1C | C1CC1 | 165.214 | 37.2583 | -1.2887 | 4 | 2 | 21 | 66.4 |
CC1CC2=CSN(O)C2=N1 | CC1CC2=CSN(O)C2=N1 | true | CC1CC2CCC(C)C2C1 | C1=C2CCN=C2NS1 | 156.21 | 40.8135 | 1.414 | 4 | 1 | 18 | 35.83 |
ON1C=NCC2=C1C=CS2 | ON1C=NCc2sccc21 | false | CC1CCCC2CCCC12 | C1=NCc2sccc2N1 | 154.194 | 40.7805 | 1.4856 | 4 | 1 | 16 | 35.83 |
N=C1CCS(=O)(=O)C=NN1 | N=C1CCS(=O)(=O)C=NN1 | true | CC1CCCC(C)(C)CC1 | N=C1CCS(=O)(=O)C=NN1 | 161.186 | 37.7582 | -0.68493 | 4 | 2 | 17 | 82.38 |
OC12CC1NS(=O)(=O)C=C2 | O=S1(=O)C=CC2(O)CC2N1 | false | CC1(C)CCC2(C)CC2C1 | O=S1(=O)C=CC2CC2N1 | 161.182 | 34.5503 | -1.0635 | 3 | 2 | 17 | 66.4 |
CC(CC1=CN=NS1)C=O | CC(C=O)Cc1cnns1 | false | CCC(C)CC1CCCC1 | c1csnn1 | 156.21 | 38.841 | 0.9156 | 4 | 0 | 18 | 42.85 |
O=S1(=O)COC(=CC1)C#C | C#CC1=CCS(=O)(=O)CO1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)CC=COC1 | 158.178 | 36.6548 | -0.094 | 3 | 0 | 16 | 43.37 |
C=CCCS(=O)(=O)NC=O | C=CCCS(=O)(=O)NC=O | true | CCCCC(C)(C)CCC | 163.198 | 37.8005 | -0.3617 | 3 | 1 | 19 | 63.24 | |
NC(=O)CNC1=CC=CS1 | NC(=O)CNc1cccs1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 156.21 | 42.0031 | 0.6453 | 3 | 2 | 18 | 55.12 |
CC1NC2=C(SN=C12)C=C | C=Cc1snc2c1NC2C | false | CCC1CCC2C(C)CC12 | c1snc2c1NC2 | 152.222 | 44.2427 | 2.2726 | 3 | 1 | 18 | 24.92 |
O1N=CC(=N1)C1=CC=CS1 | c1csc(-c2cnon2)c1 | false | C1CCC(C2CCCC2)C1 | c1csc(-c2cnon2)c1 | 152.178 | 37.611 | 1.7981 | 4 | 0 | 14 | 38.92 |
CC1=CC(=O)N(S1)C(N)=N | Cc1cc(=O)n(C(=N)N)s1 | false | CC1CC(C)C(C(C)C)C1 | O=c1ccs[nH]1 | 157.198 | 40.6281 | -0.04021 | 4 | 2 | 17 | 71.87 |
COC(C#C)S(=O)(=O)C=O | C#CC(OC)S(=O)(=O)C=O | false | CCC(CC)C(C)(C)CC | 162.166 | 35.3003 | -0.8029 | 4 | 0 | 16 | 60.44 | |
CN1CC2=C(C1)C(=O)SN2 | CN1Cc2[nH]sc(=O)c2C1 | false | CC1CC2CCC(C)C2C1 | O=c1s[nH]c2c1CNC2 | 156.21 | 40.1107 | 0.3818 | 3 | 1 | 18 | 36.1 |
CC#CC(C=C)S(C)(=O)=O | C=CC(C#CC)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 158.222 | 42.2788 | 0.6089 | 2 | 0 | 20 | 34.14 | |
CNC(=N)CC1=CSC=N1 | CNC(=N)Cc1cscn1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 155.226 | 42.6044 | 0.88227 | 3 | 2 | 19 | 48.77 |
CC=C1CN(C)C(=S)N1C | CC=C1CN(C)C(=S)N1C | true | CCC1CC(C)C(C)C1C | C=C1CNC(=S)N1 | 156.254 | 46.748 | 1.0523 | 1 | 0 | 22 | 6.48 |
CCC1=C(O)C(NN)=NS1 | CCc1snc(NN)c1O | false | CCC1CCC(CC)C1C | c1cnsc1 | 159.214 | 40.9669 | 0.6967 | 5 | 3 | 19 | 71.17 |
CC(O)C1=C(SC=C1)C#N | CC(O)c1ccsc1C#N | false | CCC1CCCC1C(C)C | c1ccsc1 | 153.206 | 39.6678 | 1.67308 | 3 | 1 | 17 | 44.02 |
CNC1=CS(=O)(=O)OCC1 | CNC1=CS(=O)(=O)OCC1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCCO1 | 163.198 | 36.6315 | -0.2027 | 4 | 1 | 19 | 55.4 |
CC=CC1=C(NO)C=CS1 | CC=Cc1sccc1NO | false | CCCC1CCCC1CC | c1ccsc1 | 155.222 | 44.4362 | 2.5823 | 3 | 2 | 19 | 32.26 |
CC1NS(=O)(=O)C=C1C#C | C#CC1=CS(=O)(=O)NC1C | false | CCC1CC(C)(C)CC1C | O=S1(=O)C=CCN1 | 157.194 | 38.4335 | -0.175 | 2 | 1 | 17 | 46.17 |
CNC1=NSC(C#N)=C1N | CNc1nsc(C#N)c1N | false | CCC1CCC(CC)C1C | c1cnsc1 | 154.198 | 40.7881 | 0.63868 | 5 | 2 | 16 | 74.73 |
CC1C2CCN2C(=S)N1C | CC1C2CCN2C(=S)N1C | true | CC1C(C)C2CCC2C1C | S=C1NCC2CCN12 | 156.254 | 44.934 | 0.6795 | 1 | 0 | 22 | 6.48 |
COC1=C2SC=NC2=CS1 | COc1scc2ncsc12 | false | CCC1CCC2CCCC12 | c1nc2cscc2s1 | 171.246 | 44.049 | 2.3664 | 4 | 0 | 15 | 22.12 |
CCN1CC(=C)NC(=S)N1 | C=C1CN(CC)NC(=S)N1 | false | CCC1CC(C)CC(C)C1 | C=C1CNNC(=S)N1 | 157.242 | 45.2564 | 0.2147 | 2 | 2 | 21 | 27.3 |
OS(=O)(=O)C1CC(=C)CO1 | C=C1COC(S(=O)(=O)O)C1 | false | CC1CCC(C(C)(C)C)C1 | C=C1CCOC1 | 164.182 | 35.0456 | 0.1768 | 3 | 1 | 18 | 63.6 |
ON=C1CS(=O)(=O)NC1=C | C=C1NS(=O)(=O)CC1=NO | false | CCC1CC(C)(C)CC1C | C=C1NS(=O)(=O)CC1=N | 162.17 | 35.284 | -0.7367 | 4 | 2 | 16 | 78.76 |
CCC1CN=CNC(=S)N1 | CCC1CN=CNC(=S)N1 | true | CCC1CCCCC(C)C1 | S=C1NC=NCCN1 | 157.242 | 46.3074 | 0.271 | 2 | 2 | 21 | 36.42 |
COCC#CC1=NN=NS1 | COCC#Cc1nnns1 | false | CCCCCC1CCCC1 | c1nnns1 | 155.182 | 36.458 | -0.069 | 5 | 0 | 15 | 47.9 |
CC1(CO)CC2=NSN=C12 | CC1(CO)Cc2nsnc21 | false | CCC1(C)CC2CCCC21 | C1Cc2nsnc21 | 156.21 | 38.0508 | 0.3442 | 4 | 1 | 18 | 46.01 |
COS(=O)(=O)CCN1CC1 | COS(=O)(=O)CCN1CC1 | true | CCC(C)(C)CCC1CC1 | C1CN1 | 165.214 | 37.2358 | -0.7218 | 4 | 0 | 21 | 46.38 |
CCCN1SC(=O)N=C1N | CCCn1sc(=O)nc1N | false | CCCC1CC(C)CC1C | O=c1nc[nH]s1 | 159.214 | 41.0774 | 0.297 | 5 | 1 | 19 | 60.91 |
CC1=CC2OC2CS1(=O)=O | CC1=CC2OC2CS1(=O)=O | true | CC1CC2CC2CC1(C)C | O=S1(=O)C=CC2OC2C1 | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 46.67 |
C=C1C=C(OS1(=O)=O)C=O | C=C1C=C(C=O)OS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | C=C1C=COS1(=O)=O | 160.15 | 33.2918 | -0.0571 | 4 | 0 | 14 | 60.44 |
CC1(C=C)N=CNS1(=O)=O | C=CC1(C)N=CNS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CN=CN1 | 160.198 | 39.1495 | -0.1501 | 3 | 1 | 18 | 58.53 |
CN=CN=C1SNC=C1Cl | CN=CN=c1s[nH]cc1Cl | false | CCCCC1CCCC1C | N=c1cc[nH]s1 | 175.644 | 43.6587 | 1.2884 | 2 | 1 | 16 | 40.51 |
OC(C=C)C1=NNC(=N)S1 | C=CC(O)c1n[nH]c(=N)s1 | false | CCC(C)C1CCC(C)C1 | N=c1[nH]ncs1 | 157.198 | 37.4762 | 0.17007 | 4 | 3 | 17 | 72.76 |
CCC1=C(N)SN=C1NO | CCc1c(NO)nsc1N | false | CCC1CCC(C)C1CC | c1cnsc1 | 159.214 | 41.3136 | 1.0888 | 5 | 3 | 19 | 71.17 |
C=CC(=C)CC1=CC=NS1 | C=CC(=C)Cc1ccns1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 151.234 | 45.155 | 2.4278 | 2 | 0 | 19 | 12.89 |
CCNCS(=O)(=O)C(N)=O | CCNCS(=O)(=O)C(N)=O | true | CCCCC(C)(C)C(C)C | 166.202 | 37.0469 | -0.9531 | 4 | 2 | 20 | 89.26 | |
CC1=C(CC2CN2)SN=N1 | Cc1nnsc1CC1CN1 | false | CC1CCCC1CC1CC1 | c1nnsc1CC1CN1 | 155.226 | 40.1407 | 0.36082 | 4 | 1 | 19 | 47.72 |
C=C1OC=CS(=O)(=O)C1=O | C=C1OC=CS(=O)(=O)C1=O | true | CC1CCCC(C)(C)C1C | C=C1OC=CS(=O)(=O)C1=O | 160.15 | 33.2918 | -0.0571 | 4 | 0 | 14 | 60.44 |
NC1=CN=C(CC2CC2)S1 | Nc1cnc(CC2CC2)s1 | false | CC1CCC(CC2CC2)C1 | c1csc(CC2CC2)n1 | 154.238 | 42.9544 | 1.6778 | 3 | 1 | 20 | 38.91 |
CS(=O)(=O)C1CN1CC#N | CS(=O)(=O)C1CN1CC#N | true | CCCC1CC1C(C)(C)C | C1CN1 | 160.198 | 35.8178 | -0.80372 | 4 | 0 | 18 | 60.94 |
CCOC=CC1=CC=NS1 | CCOC=Cc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.222 | 42.774 | 2.1503 | 3 | 0 | 19 | 22.12 |
CC1=C(N)SC(=O)N1N=C | C=Nn1c(C)c(N)sc1=O | false | CCC1C(C)CC(C)C1C | O=c1[nH]ccs1 | 157.198 | 42.6754 | 0.26412 | 5 | 1 | 17 | 60.38 |
O=CCC=CC1=NC=NS1 | O=CCC=Cc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 154.194 | 39.624 | 1.1403 | 4 | 0 | 16 | 42.85 |
C=C1CCC(=O)NC(=S)N1 | C=C1CCC(=O)NC(=S)N1 | true | CC1CCC(C)CC(C)C1 | C=C1CCC(=O)NC(=S)N1 | 156.21 | 42.2504 | 0.2846 | 2 | 2 | 18 | 41.13 |
CC1NCCC2=C1N=CS2 | CC1NCCc2scnc21 | false | CC1CCCC2CCCC12 | c1nc2c(s1)CCNC2 | 154.238 | 42.2357 | 1.3498 | 3 | 1 | 20 | 24.92 |
CC(CNC(N)=S)CC#C | C#CCC(C)CNC(N)=S | false | CCCC(C)CCC(C)C | 156.254 | 47.4021 | 0.479 | 1 | 2 | 22 | 38.05 | |
CCC1OC1CNC(N)=S | CCC1OC1CNC(N)=S | true | CCC1CC1CCC(C)C | C1CO1 | 160.242 | 43.7401 | -0.003 | 2 | 2 | 22 | 50.58 |
CC(CN)CCS(N)(=O)=O | CC(CN)CCS(N)(=O)=O | true | CCC(C)CCC(C)(C)C | 166.246 | 40.8096 | -0.7402 | 3 | 2 | 24 | 86.18 | |
CC1C(NC(=S)N1C)C#N | CC1C(C#N)NC(=S)N1C | false | CCC1CC(C)C(C)C1C | S=C1NCCN1 | 155.226 | 42.3597 | 0.08698 | 2 | 1 | 19 | 39.06 |
O=S1(=O)C2CC3C2COC13 | O=S1(=O)C2CC3C2COC31 | false | CC1(C)C2CCC3C2CC31 | O=S1(=O)C2CC3C2COC31 | 160.194 | 34.0448 | -0.2242 | 3 | 0 | 18 | 43.37 |
CN1CCS(=O)(=O)N1C=C | C=CN1N(C)CCS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)CCNN1 | 162.214 | 38.4528 | -0.3779 | 3 | 0 | 20 | 40.62 |
NC1=C2CC(CO)C2=CS1 | Nc1scc2c1CC2CO | false | CCC1CC2C(C)CCC12 | c1scc2c1CC2 | 155.222 | 42.2622 | 0.9623 | 3 | 2 | 19 | 46.25 |
CNC(=S)N(C)N=CC=C | C=CC=NN(C)C(=S)NC | false | CCCCC(C)C(C)CC | 157.242 | 48.1097 | 0.5943 | 2 | 1 | 21 | 27.63 | |
CC(C=C)N(C)S(C)(=O)=O | C=CC(C)N(C)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 163.242 | 42.2658 | 0.4523 | 2 | 0 | 23 | 37.38 | |
CC(C(C)=O)C1=CN=CS1 | CC(=O)C(C)c1cncs1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 155.222 | 41.21 | 1.8356 | 3 | 0 | 19 | 29.96 |
ClC1=C(CCC#N)NC=C1 | N#CCCc1[nH]ccc1Cl | false | CCCCC1CCCC1C | c1cc[nH]c1 | 154.6 | 39.7367 | 2.12428 | 1 | 1 | 17 | 39.58 |
C(C1COC1)C1=CC=CS1 | c1csc(CC2COC2)c1 | false | C1CCC(CC2CCC2)C1 | c1csc(CC2COC2)c1 | 154.234 | 42.332 | 1.937 | 2 | 0 | 20 | 9.23 |
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