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(OC1=CSC=C1)C=O | CC(C=O)Oc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 156.206 | 40.473 | 1.7143 | 3 | 0 | 18 | 26.3 |
NN1SN=C(C2CC2)C1=O | Nn1snc(C2CC2)c1=O | false | CC1CCC(C2CC2)C1C | O=c1[nH]snc1C1CC1 | 157.198 | 38.4994 | -0.104 | 5 | 1 | 17 | 60.91 |
C(OC1=CSC=C1)C1CN1 | c1cc(OCC2CN2)cs1 | false | C1CCC(CCC2CC2)C1 | c1cc(OCC2CN2)cs1 | 155.222 | 41.6047 | 1.0987 | 3 | 1 | 19 | 31.17 |
CC(=O)C1=CNC(C)=C1Cl | CC(=O)c1c[nH]c(C)c1Cl | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 157.6 | 40.5442 | 2.17912 | 1 | 1 | 18 | 32.86 |
ON=C1SNC=C1CC#C | C#CCc1c[nH]sc1=NO | false | CCCC1CCCC1CC | N=c1cc[nH]s1 | 154.194 | 38.5562 | 0.5418 | 3 | 2 | 16 | 48.38 |
OS(=O)(=O)C=NNC1CC1 | O=S(=O)(O)C=NNC1CC1 | false | CC(C)(C)CCCC1CC1 | C1CC1 | 164.186 | 36.1983 | -0.4305 | 4 | 2 | 18 | 78.76 |
CC1CC2=C(Cl)C(O)=C1O2 | CC1Cc2oc1c(O)c2Cl | false | CC1CC2CC1C(C)C2C | c1cc2oc1CC2 | 158.584 | 37.5018 | 2.2982 | 2 | 1 | 17 | 33.37 |
COC1=NC(=NS1)C1CC1 | COc1nc(C2CC2)ns1 | false | CCC1CCC(C2CC2)C1 | c1nc(C2CC2)ns1 | 156.21 | 38.436 | 1.4241 | 4 | 0 | 18 | 35.01 |
NCC=CC1=CC(Cl)=CS1 | NCC=Cc1cc(Cl)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 173.668 | 47.4174 | 2.3734 | 2 | 1 | 18 | 26.02 |
CC1=CSC=C1C(O)C#C | C#CC(O)c1cscc1C | false | CCC(C)C1CCCC1C | c1ccsc1 | 152.218 | 42.8488 | 1.72312 | 2 | 1 | 18 | 20.23 |
CCNS(=O)(=O)OC1CC1 | CCNS(=O)(=O)OC1CC1 | true | CCCC(C)(C)CC1CC1 | C1CC1 | 165.214 | 36.7035 | 0.0197 | 3 | 1 | 21 | 55.4 |
CC1=C(OC(N)=C1Cl)C#C | C#Cc1oc(N)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | c1ccoc1 | 155.584 | 40.8024 | 1.80492 | 2 | 1 | 16 | 39.16 |
NCCN1CC(=O)NC1=S | NCCN1CC(=O)NC1=S | true | CCCC1CC(C)CC1C | O=C1CNC(=S)N1 | 159.214 | 41.3681 | -1.3382 | 3 | 2 | 19 | 58.36 |
N=C1NNC2=C(O1)C=CS2 | N=C1NNc2sccc2O1 | false | CC1CCC2CCCC2C1 | N=C1NNc2sccc2O1 | 155.182 | 39.4321 | 0.99177 | 4 | 3 | 15 | 57.14 |
NC(N)=CC1=NSC=C1Cl | NC(N)=Cc1nscc1Cl | false | CC(C)CC1CCCC1C | c1cnsc1 | 175.644 | 43.4758 | 1.0123 | 4 | 2 | 16 | 64.93 |
C1NCC1OC1=CN=CS1 | c1ncc(OC2CNC2)s1 | false | C1CCC(CC2CCC2)C1 | c1ncc(OC2CNC2)s1 | 156.21 | 39.3997 | 0.4937 | 4 | 1 | 18 | 34.15 |
CC1(C)CCNNC(=S)N1 | CC1(C)CCNNC(=S)N1 | true | CC1CCCCC(C)(C)C1 | S=C1NCCCNN1 | 159.258 | 45.5681 | 0.1374 | 2 | 3 | 23 | 36.09 |
O=COC1=C(C=CS1)C#C | C#Cc1ccsc1OC=O | false | CCCC1CCCC1CC | c1ccsc1 | 152.174 | 38.946 | 1.2646 | 3 | 0 | 14 | 26.3 |
OC1CS(=O)(=O)CC2NC12 | O=S1(=O)CC(O)C2NC2C1 | false | CC1CC(C)(C)CC2CC12 | O=S1(=O)CCC2NC2C1 | 163.198 | 35.3723 | -1.8839 | 4 | 2 | 19 | 76.31 |
CNC1=NC(C)=C(S1)C=C | C=Cc1sc(NC)nc1C | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 154.238 | 46.4887 | 2.13622 | 3 | 1 | 20 | 24.92 |
N#CC#CCC1=CC=CS1 | N#CC#CCc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 147.202 | 41.412 | 1.81758 | 2 | 0 | 15 | 23.79 |
N=C1NC2=C(SN=C2)C1=O | N=C1Nc2cnsc2C1=O | false | CC1CC2CCCC2C1C | N=C1Nc2cnsc2C1=O | 153.166 | 37.7939 | 0.72857 | 4 | 2 | 13 | 65.84 |
OC1CC2=C(N=CS2)C1O | OC1Cc2scnc2C1O | false | CC1CC2CCCC2C1C | c1nc2c(s1)CCC2 | 157.194 | 36.7846 | 0.0935 | 4 | 2 | 17 | 53.35 |
O=S1(=O)CC(C=CN1)C#C | C#CC1C=CNS(=O)(=O)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CCC=CN1 | 157.194 | 38.3855 | -0.3175 | 2 | 1 | 17 | 46.17 |
CC=CC1=C(N=NS1)C#N | CC=Cc1snnc1C#N | false | CCCC1CCCC1CC | c1csnn1 | 151.194 | 39.332 | 1.44288 | 4 | 0 | 15 | 49.57 |
CC1=C(SC(O1)=NO)C=C | C=Cc1sc(=NO)oc1C | false | CCC1CC(C)C(CC)C1 | N=c1occs1 | 157.194 | 38.7625 | 1.58242 | 4 | 1 | 17 | 45.73 |
N=C1NOCC2=C1SC=N2 | N=C1NOCc2ncsc21 | false | CC1CCCC2CCCC12 | N=C1NOCc2ncsc21 | 155.182 | 36.8674 | 0.50327 | 4 | 2 | 15 | 58 |
NC1C2CCCN2S1(=O)=O | NC1C2CCCN2S1(=O)=O | true | CC1C2CCCC2C1(C)C | O=S1(=O)CC2CCCN21 | 162.214 | 36.6232 | -0.921 | 3 | 1 | 20 | 63.4 |
CC=C1NC(=S)N(O)C=C1 | CC=C1C=CN(O)C(=S)N1 | false | CCC1CCC(C)C(C)C1 | C=C1C=CNC(=S)N1 | 156.21 | 42.2562 | 0.9832 | 2 | 2 | 18 | 35.5 |
CS(=O)(=O)C=NNCC#N | CS(=O)(=O)C=NNCC#N | true | CCCCCCC(C)(C)C | 161.186 | 36.9515 | -0.91252 | 5 | 1 | 17 | 82.32 | |
O=C1C2NC2C2=C1N=NS2 | O=C1c2nnsc2C2NC12 | false | CC1C2CCCC2C2CC12 | O=C1c2nnsc2C2NC12 | 153.166 | 33.9042 | -0.2527 | 5 | 1 | 13 | 64.79 |
CC1=CC2=C(C)SC=C2O1 | Cc1cc2c(C)scc2o1 | false | CC1CC2CCC(C)C2C1 | c1cc2cscc2o1 | 152.218 | 43.565 | 3.11114 | 2 | 0 | 18 | 13.14 |
CC1=COC2=C1SN=C2C | Cc1nsc2c(C)coc12 | false | CC1CCC2C(C)CCC12 | c1cc2sncc2o1 | 153.206 | 41.36 | 2.50614 | 3 | 0 | 17 | 26.03 |
OC1=CSC2=NCC(=C)N12 | C=C1CN=C2SC=C(O)N12 | false | CC1CCC2CCC(C)C12 | C=C1CN=C2SC=CN12 | 154.194 | 41.5838 | 1.2754 | 4 | 1 | 16 | 35.83 |
CC12CC1NS(=O)(=O)CC2 | CC12CCS(=O)(=O)NC1C2 | false | CC1(C)CCC2(C)CC2C1 | O=S1(=O)CCC2CC2N1 | 161.226 | 38.0515 | 0.0881 | 2 | 1 | 21 | 46.17 |
C=CS(=O)(=O)C1=NN=CC1 | C=CS(=O)(=O)C1=NN=CC1 | true | CCC(C)(C)C1CCCC1 | C1=NN=CC1 | 158.182 | 39.6608 | 0.3327 | 4 | 0 | 16 | 58.86 |
CC=CC1=C(SC=C1)C=C | C=Cc1sccc1C=CC | false | CCCC1CCCC1CC | c1ccsc1 | 150.246 | 49.118 | 3.4242 | 1 | 0 | 20 | 0 |
CC1=CS(=O)(=O)NC1CN | CC1=CS(=O)(=O)NC1CN | true | CCC1CC(C)(C)CC1C | O=S1(=O)C=CCN1 | 162.214 | 38.6549 | -0.8495 | 3 | 2 | 20 | 72.19 |
CN1N=CC2=C1SC(O)=C2 | Cn1ncc2cc(O)sc21 | false | CC1CC2CCC(C)C2C1 | c1cc2cn[nH]c2s1 | 154.194 | 40.2558 | 1.3404 | 4 | 1 | 16 | 38.05 |
C1NC2=CN3SC=CC3=C12 | c1cc2c3c(cn2s1)NC3 | false | C1CC2CC3CCC3C2C1 | c1cc2c3c(cn2s1)NC3 | 150.206 | 42.6007 | 1.9263 | 3 | 1 | 16 | 16.44 |
CNS(=O)(=O)N(C)N1CC1 | CNS(=O)(=O)N(C)N1CC1 | true | CCC(C)(C)C(C)C1CC1 | C1CN1 | 165.218 | 37.3155 | -1.387 | 3 | 1 | 21 | 52.42 |
CC1=CSC(=C1)C(N)C#C | C#CC(N)c1cc(C)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 151.234 | 44.8174 | 1.68952 | 2 | 1 | 19 | 26.02 |
OC1CCCS(=O)(=O)C1=C | C=C1C(O)CCCS1(=O)=O | false | CC1CCCC(C)(C)C1C | C=C1CCCCS1(=O)=O | 162.21 | 38.1676 | 0.0696 | 3 | 1 | 20 | 54.37 |
C=CCCC1=NC(=N)SN1 | C=CCCc1nc(=N)s[nH]1 | false | CCCCC1CCC(C)C1 | N=c1nc[nH]s1 | 155.226 | 40.8374 | 1.06927 | 3 | 2 | 19 | 52.53 |
CC(=C)C1CN1C(=S)NN | C=C(C)C1CN1C(=S)NN | false | CCC(C)C1CC1C(C)C | C1CN1 | 157.242 | 45.2291 | -0.0051 | 2 | 2 | 21 | 41.06 |
CC(C)C1=C(C)NC(=O)S1 | Cc1[nH]c(=O)sc1C(C)C | false | CC1CC(C)C(C(C)C)C1 | O=c1[nH]ccs1 | 157.238 | 43.7657 | 1.86822 | 2 | 1 | 21 | 32.86 |
O=S1(=O)CC2=CC=CC=C12 | O=S1(=O)Cc2ccccc21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)Cc2ccccc21 | 154.19 | 37.3318 | 0.9739 | 2 | 0 | 16 | 34.14 |
NN1CC(NC1=S)=CCO | NN1CC(=CCO)NC1=S | false | CCCC1CC(C)C(C)C1 | C=C1CNC(=S)N1 | 159.214 | 41.7959 | -1.0736 | 3 | 3 | 19 | 61.52 |
CN(C)N=COS(C)(=O)=O | CN(C)N=COS(C)(=O)=O | true | CC(C)CCCC(C)(C)C | 166.202 | 38.1078 | -0.5325 | 5 | 0 | 20 | 58.97 | |
NC1C(=C)C(=C)OS1(=O)=O | C=C1OS(=O)(=O)C(N)C1=C | false | CC1CC(C)(C)C(C)C1C | C=C1CS(=O)(=O)OC1=C | 161.182 | 36.2602 | -0.2989 | 4 | 1 | 17 | 69.39 |
ONC(=S)NN=CC1CC1 | ONC(=S)NN=CC1CC1 | true | CCC(C)CCCC1CC1 | C1CC1 | 159.214 | 41.8719 | 0.2355 | 3 | 3 | 19 | 56.65 |
N1C2C=CC3=C(SC=N3)C12 | C1=CC2NC2c2scnc21 | false | C1CC2CCC3CC3C2C1 | C1=CC2NC2c2scnc21 | 150.206 | 40.8127 | 1.1828 | 3 | 1 | 16 | 34.83 |
CC1=C(C=CC=C)N=CS1 | C=CC=Cc1ncsc1C | false | CCCCC1CCCC1C | c1cscn1 | 151.234 | 46.082 | 2.65072 | 2 | 0 | 19 | 12.89 |
CC1=C(CN)C(CO)=CS1 | Cc1scc(CO)c1CN | false | CCC1CCC(C)C1CC | c1ccsc1 | 157.238 | 42.8702 | 1.00752 | 3 | 2 | 21 | 46.25 |
NCCC1(CC1)S(N)(=O)=O | NCCC1(S(N)(=O)=O)CC1 | false | CCCC1(C(C)(C)C)CC1 | C1CC1 | 164.23 | 38.7436 | -0.8437 | 3 | 2 | 22 | 86.18 |
CCC1=C(CCN)C=NS1 | CCc1sncc1CCN | false | CCCC1CCCC1CC | c1cnsc1 | 156.254 | 44.2504 | 1.2067 | 3 | 1 | 22 | 38.91 |
OS(=O)(=O)C1CCC1C#N | N#CC1CCC1S(=O)(=O)O | false | CCC1CCC1C(C)(C)C | C1CCC1 | 161.182 | 33.6736 | 0.17638 | 3 | 1 | 17 | 78.16 |
CC=C(C)NC(=S)N(C)C | CC=C(C)NC(=S)N(C)C | true | CCC(C)CC(C)C(C)C | 158.27 | 48.8517 | 1.3462 | 1 | 1 | 24 | 15.27 | |
NCC(=C)C(O)S(N)(=O)=O | C=C(CN)C(O)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 166.202 | 37.3084 | -1.8918 | 4 | 3 | 20 | 106.41 | |
N#CC1=CSC2=C1SC=N2 | N#Cc1csc2ncsc12 | false | CCC1CCC2CCCC12 | c1nc2sccc2s1 | 166.23 | 42.212 | 2.22948 | 4 | 0 | 12 | 36.68 |
O1C=CC=C1C1=NSC=N1 | c1coc(-c2ncsn2)c1 | false | C1CCC(C2CCCC2)C1 | c1coc(-c2ncsn2)c1 | 152.178 | 37.611 | 1.7981 | 4 | 0 | 14 | 38.92 |
O=CC1=CSC(CC#C)=C1 | C#CCc1cc(C=O)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 150.202 | 42.2435 | 1.7363 | 2 | 0 | 16 | 17.07 |
ON1C=C(Cl)C(CC#N)=C1 | N#CCc1cn(O)cc1Cl | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 156.572 | 35.9435 | 1.44488 | 3 | 1 | 15 | 48.95 |
CC1(N)C(N)C1S(O)(=O)=O | CC1(N)C(N)C1S(=O)(=O)O | false | CC1C(C(C)(C)C)C1(C)C | C1CC1 | 166.202 | 35.9044 | -1.6989 | 4 | 3 | 20 | 106.41 |
NN1C=CC2=C(O)SC=C12 | Nn1ccc2c(O)scc21 | false | CC1CCC2C(C)CCC12 | c1cc2cscc2[nH]1 | 154.194 | 41.6302 | 1.1222 | 4 | 2 | 16 | 51.18 |
O=C1NN=CC2=CSN=C12 | O=c1[nH]ncc2csnc12 | false | CC1CCCC2CCCC12 | O=c1[nH]ncc2csnc12 | 153.166 | 38.0357 | 0.3796 | 4 | 1 | 13 | 58.64 |
CC1CC2=NSC(CN)=C12 | CC1Cc2nsc(CN)c21 | false | CCC1CCC2CC(C)C12 | c1snc2c1CC2 | 154.238 | 42.1244 | 1.2614 | 3 | 1 | 20 | 38.91 |
CCCC(=NO)S(N)(=O)=O | CCCC(=NO)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 166.202 | 37.2367 | -0.1373 | 4 | 2 | 20 | 92.75 | |
NNC=NC1=CC(Cl)=CO1 | NNC=Nc1cc(Cl)co1 | false | CCCCC1CCC(C)C1 | c1ccoc1 | 159.576 | 39.1931 | 1.0561 | 3 | 2 | 16 | 63.55 |
CNC1=CSN(C)C1=NC | CN=c1c(NC)csn1C | false | CCC1CCC(C)C1CC | N=c1ccs[nH]1 | 157.242 | 44.3237 | 0.6588 | 4 | 1 | 21 | 29.32 |
CC1=C2C=NOCC2=CS1 | Cc1scc2c1C=NOC2 | false | CC1CCC2CCCCC12 | C1=NOCc2cscc21 | 153.206 | 41.439 | 1.92062 | 3 | 0 | 17 | 21.59 |
CC1=C(COS1(=O)=O)C#N | CC1=C(C#N)COS1(=O)=O | false | CCC1CCC(C)(C)C1C | O=S1(=O)C=CCO1 | 159.166 | 33.1848 | 0.14398 | 4 | 0 | 15 | 67.16 |
CC(=C)C1=CC(=N)N(O)S1 | C=C(C)c1cc(=N)n(O)s1 | false | CC(C)C1CC(C)C(C)C1 | N=c1ccs[nH]1 | 156.21 | 40.0562 | 1.29947 | 4 | 2 | 18 | 49.01 |
CC=CC1=NN=C(S1)C=C | C=Cc1nnc(C=CC)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 152.222 | 44.708 | 2.2142 | 3 | 0 | 18 | 25.78 |
CON1C=NS(=O)(=O)C1=C | C=C1N(OC)C=NS1(=O)=O | false | CCC1CCC(C)(C)C1C | C=C1NC=NS1(=O)=O | 162.17 | 35.3998 | -0.3073 | 4 | 0 | 16 | 58.97 |
NC1=CN2C=NSC2=C1Cl | Nc1cn2cnsc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2sncn2c1 | 173.628 | 42.4914 | 1.6314 | 4 | 1 | 14 | 43.32 |
O=C1SNN=C1C=CC#C | C#CC=Cc1n[nH]sc1=O | false | CCCCC1CCCC1C | O=c1cn[nH]s1 | 152.178 | 40.6017 | 0.4778 | 3 | 1 | 14 | 45.75 |
COC1=C(SNC1=O)C#C | C#Cc1s[nH]c(=O)c1OC | false | CCC1CCC(C)C1CC | O=c1ccs[nH]1 | 155.178 | 39.4267 | 0.4263 | 3 | 1 | 15 | 42.09 |
N#CC1=CSC2=C1C=CO2 | N#Cc1csc2occc12 | false | CCC1CCC2CCCC12 | c1cc2ccsc2o1 | 149.174 | 38.806 | 2.36598 | 3 | 0 | 13 | 36.93 |
NC1=C2C(CS2(=O)=O)=CO1 | Nc1occ2c1S(=O)(=O)C2 | false | CC1CCC2CC(C)(C)C12 | O=S1(=O)Cc2cocc21 | 159.166 | 34.0102 | 0.1491 | 4 | 1 | 15 | 73.3 |
CC1=CC2=C(CC(O)C2)S1 | Cc1cc2c(s1)CC(O)C2 | false | CC1CC2CC(C)CC2C1 | c1cc2c(s1)CCC2 | 154.234 | 42.4708 | 1.51602 | 2 | 1 | 20 | 20.23 |
C=CC1=NC=C2SN=CN12 | C=Cc1ncc2sncn12 | false | CCC1CCC2CCCC12 | c1ncn2cnsc12 | 151.194 | 40.955 | 1.4338 | 4 | 0 | 15 | 30.19 |
CN(CC#CC#C)C(N)=S | C#CC#CCN(C)C(N)=S | false | CCCCCC(C)C(C)C | 152.222 | 46.0244 | -0.2016 | 1 | 1 | 18 | 29.26 | |
CNC1=CC(Cl)=C(NC)S1 | CNc1cc(Cl)c(NC)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 176.672 | 48.4224 | 2.4849 | 3 | 2 | 19 | 24.06 |
CN1C(=O)SC(CN)=C1C | Cc1c(CN)sc(=O)n1C | false | CCC1CC(C)C(C)C1C | O=c1[nH]ccs1 | 158.226 | 42.1884 | 0.21392 | 4 | 1 | 20 | 48.02 |
ON=CCNS(=O)(=O)C#C | C#CS(=O)(=O)NCC=NO | false | CCCCCC(C)(C)CC | 162.17 | 36.034 | -1.0435 | 4 | 2 | 16 | 78.76 | |
CC1=C(N)SN(C=C)C1=N | C=Cn1sc(N)c(C)c1=N | false | CCC1CC(C)C(C)C1C | N=c1ccs[nH]1 | 155.226 | 43.7001 | 1.02019 | 4 | 2 | 19 | 54.8 |
CC1CS(=O)(=O)N1C=NN | CC1CS(=O)(=O)N1C=NN | true | CCCC1C(C)CC1(C)C | O=S1(=O)CCN1 | 163.202 | 37.7672 | -1.0777 | 4 | 1 | 19 | 75.76 |
CS(=O)(=O)OC(C=C)C#C | C#CC(C=C)OS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 160.194 | 38.7468 | 0.1504 | 3 | 0 | 18 | 43.37 | |
N#CC1=CC2=C(S1)C=CN2 | N#Cc1cc2[nH]ccc2s1 | false | CCC1CC2CCCC2C1 | c1cc2sccc2[nH]1 | 148.19 | 40.8907 | 2.10108 | 2 | 1 | 14 | 39.58 |
ClC1=CNC2=C1CC1OC21 | Clc1c[nH]c2c1CC1OC21 | false | CC1CCC2C1CC1CC12 | c1cc2c([nH]1)C1OC1C2 | 155.584 | 37.1207 | 1.6641 | 1 | 1 | 16 | 28.32 |
C1OC2=C(SC=C2)C2OC12 | c1cc2c(s1)C1OC1CO2 | false | C1CC2CCC3CC3C2C1 | c1cc2c(s1)C1OC1CO2 | 154.19 | 37.428 | 1.5804 | 3 | 0 | 16 | 21.76 |
C=C1C(=O)N=C2SNC=C12 | C=C1C(=O)N=C2SNC=C12 | true | CC1CC2CCCC2C1C | C=C1C(=O)N=C2SNC=C12 | 152.178 | 40.3917 | 0.6166 | 3 | 1 | 14 | 41.46 |
C=CN(N=C)C(=S)N1CC1 | C=CN(N=C)C(=S)N1CC1 | true | CCC(CC)C(C)C1CC1 | C1CN1 | 155.226 | 45.756 | 0.648 | 2 | 0 | 19 | 18.61 |
CC#CC(=O)C1=NSN=N1 | CC#CC(=O)c1nnsn1 | false | CCCC(C)C1CCCC1 | c1nnsn1 | 153.166 | 35.4845 | 0.1391 | 5 | 0 | 13 | 55.74 |
CC(CN)C1=NC(C)=CS1 | Cc1csc(C(C)CN)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 156.254 | 44.3204 | 1.51372 | 3 | 1 | 22 | 38.91 |
NC1=NSC2=C1CC(=O)C2 | Nc1nsc2c1CC(=O)C2 | false | CC1CC2CCC(C)C2C1 | O=C1Cc2cnsc2C1 | 154.194 | 38.9414 | 0.393 | 4 | 1 | 16 | 55.98 |
ON1CCC=CCS1(=O)=O | O=S1(=O)CC=CCCN1O | false | CC1CCCCCC1(C)C | O=S1(=O)CC=CCCN1 | 163.198 | 36.0363 | -0.0327 | 3 | 1 | 19 | 57.61 |
ClC1=CN2CC(=C)CC2=C1 | C=C1Cc2cc(Cl)cn2C1 | false | CC1CC2CC(C)CC2C1 | C=C1Cc2cccn2C1 | 153.612 | 42.286 | 2.2538 | 1 | 0 | 18 | 4.93 |
CN1SC(=O)C=C1CCO | Cn1sc(=O)cc1CCO | false | CCCC1CC(C)CC1C | O=c1cc[nH]s1 | 159.21 | 40.3498 | -0.0184 | 4 | 1 | 19 | 42.23 |
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