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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OS(=O)(=O)C12CC=CC1N2 | O=S(=O)(O)C12CC=CC1N2 | false | CC(C)(C)C12CCCC1C2 | C1=CC2NC2C1 | 161.182 | 34.9603 | -0.4978 | 3 | 2 | 17 | 76.31 |
CC=C(C#C)S(=O)(=O)C#N | C#CC(=CC)S(=O)(=O)C#N | false | CCC(CC)C(C)(C)CC | 155.178 | 37.1228 | 0.41928 | 3 | 0 | 15 | 57.93 | |
CC1=C(O)SC(=C1)C(N)=N | Cc1cc(C(=N)N)sc1O | false | CC(C)C1CC(C)C(C)C1 | c1ccsc1 | 156.21 | 41.7369 | 1.04619 | 3 | 3 | 18 | 70.1 |
CC1=CN2OC=NC2=C1Cl | Cc1cn2ocnc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2ncon2c1 | 156.572 | 37.205 | 1.88912 | 3 | 0 | 15 | 30.44 |
OC1C2CC3=C(C=CS3)C12 | OC1C2Cc3sccc3C12 | false | CC1C2CC3CCCC3C12 | c1cc2c(s1)CC1CC21 | 152.218 | 40.2608 | 1.3785 | 2 | 1 | 18 | 20.23 |
NCC1=CSC(N1)=NC=O | NCc1csc(=NC=O)[nH]1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 157.198 | 38.1881 | -0.408 | 3 | 2 | 17 | 71.24 |
CN(C)N=C1OC(C)=NS1 | Cc1nsc(=NN(C)C)o1 | false | CC(C)CC1CCC(C)C1 | N=c1ocns1 | 159.214 | 38.367 | 0.42182 | 5 | 0 | 19 | 41.63 |
CCN(C(N)=S)C(=C)C#C | C#CC(=C)N(CC)C(N)=S | false | CCC(C)C(CC)C(C)C | 154.238 | 47.1384 | 0.6988 | 1 | 1 | 20 | 29.26 | |
ClC1=CNC(C#N)=C1C#N | N#Cc1[nH]cc(Cl)c1C#N | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 151.556 | 35.2327 | 1.41146 | 2 | 1 | 12 | 63.37 |
CC1=NOC2=C1SN=C2C | Cc1nsc2c(C)noc12 | false | CC1CCC2C(C)CCC12 | c1nsc2cnoc12 | 154.194 | 39.155 | 1.90114 | 4 | 0 | 16 | 38.92 |
O=CCC1CCOS1(=O)=O | O=CCC1CCOS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCCO1 | 164.182 | 33.9578 | -0.3059 | 4 | 0 | 18 | 60.44 |
COC(C)(C=C)S(O)(=O)=O | C=CC(C)(OC)S(=O)(=O)O | false | CCC(C)(CC)C(C)(C)C | 166.198 | 37.1596 | 0.4228 | 3 | 1 | 20 | 63.6 | |
C(CC1=NSC=N1)C1CO1 | c1nc(CCC2CO2)ns1 | false | C1CCC(CCC2CC2)C1 | c1nc(CCC2CO2)ns1 | 156.21 | 37.97 | 0.8695 | 4 | 0 | 18 | 38.31 |
CN1CS(=O)(=O)CCC1=N | CN1CS(=O)(=O)CCC1=N | true | CC1CCC(C)(C)CC1C | N=C1CCS(=O)(=O)CN1 | 162.214 | 38.7605 | -0.32853 | 3 | 1 | 20 | 61.23 |
CNC12CC1NS(=O)(=O)C2 | CNC12CC1NS(=O)(=O)C2 | true | CCC12CC1CC(C)(C)C2 | O=S1(=O)CC2CC2N1 | 162.214 | 37.1182 | -1.3501 | 3 | 2 | 20 | 58.2 |
CC1=C2C=NC(=N)C2=CS1 | Cc1scc2c1C=NC2=N | false | CC1CCC2C(C)CCC12 | N=C1N=Cc2cscc21 | 150.206 | 43.4787 | 1.81439 | 2 | 1 | 16 | 36.21 |
C1C=NN=CC2=C1C=NS2 | C1=NN=Cc2sncc2C1 | false | C1CCC2CCCC2CC1 | C1=NN=Cc2sncc2C1 | 151.194 | 41.904 | 1.1039 | 4 | 0 | 15 | 37.61 |
CC1=C(SN=N1)C=CC=O | Cc1nnsc1C=CC=O | false | CCCCC1CCCC1C | c1csnn1 | 154.194 | 39.744 | 1.05862 | 4 | 0 | 16 | 42.85 |
O=C1CNC2CC2S1(=O)=O | O=C1CNC2CC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=C1CNC2CC2S1(=O)=O | 161.182 | 34.1225 | -1.3281 | 4 | 1 | 17 | 63.24 |
N=CN1CCC2=C1SN=C2 | N=CN1CCc2cnsc21 | false | CCC1CCC2CCCC12 | c1nsc2c1CCN2 | 153.21 | 41.9477 | 1.11267 | 3 | 1 | 17 | 39.98 |
CC=NNC(C)S(C)(=O)=O | CC=NNC(C)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 164.23 | 41.6075 | -0.0277 | 4 | 1 | 22 | 58.53 | |
CC(C=C)C1=CNSC1=N | C=CC(C)c1c[nH]sc1=N | false | CCC(C)C1CCCC1C | N=c1cc[nH]s1 | 154.238 | 43.1364 | 1.84517 | 2 | 2 | 20 | 39.64 |
CC1OC=CC2=C1SN=N2 | CC1OC=Cc2nnsc21 | false | CC1CCCC2CCCC12 | C1=Cc2nnsc2CO1 | 154.194 | 38.443 | 1.6 | 4 | 0 | 16 | 35.01 |
CN(C)S(=O)(=O)NC(C)=C | C=C(C)NS(=O)(=O)N(C)C | false | CC(C)CC(C)(C)C(C)C | 164.23 | 40.5565 | -0.084 | 2 | 1 | 22 | 49.41 | |
CC(C)N1C(=N)CNC1=S | CC(C)N1C(=N)CNC1=S | true | CC(C)C1C(C)CCC1C | N=C1CNC(=S)N1 | 157.242 | 45.3024 | 0.56217 | 2 | 2 | 21 | 39.12 |
CC(C)(C)NC1=CSC=C1 | CC(C)(C)Nc1ccsc1 | false | CC(C)(C)CC1CCCC1 | c1ccsc1 | 155.266 | 47.6947 | 2.9585 | 2 | 1 | 23 | 12.03 |
C=CC1=C(CC#N)SC=N1 | C=Cc1ncsc1CC#N | false | CCCC1CCCC1CC | c1cscn1 | 150.206 | 41.522 | 1.85218 | 3 | 0 | 16 | 36.68 |
CCNC(=S)NC(=C)C#C | C#CC(=C)NC(=S)NCC | false | CCCC(C)CC(C)CC | 154.238 | 47.3834 | 0.6173 | 1 | 2 | 20 | 24.06 | |
CCOC1=C(Cl)C=C(C)O1 | CCOc1oc(C)cc1Cl | false | CCCC1CC(C)CC1C | c1ccoc1 | 160.6 | 39.624 | 2.64012 | 2 | 0 | 19 | 22.37 |
CCC1=CN2N=CSC2=N1 | CCc1cn2ncsc2n1 | false | CCC1CC2CCCC2C1 | c1cn2ncsc2n1 | 153.21 | 40.242 | 1.3532 | 4 | 0 | 17 | 30.19 |
O=C1CS(=O)(=O)NC11CC1 | O=C1CS(=O)(=O)NC12CC2 | false | CC1CC(C)(C)CC12CC2 | O=C1CS(=O)(=O)NC12CC2 | 161.182 | 33.8945 | -0.9789 | 3 | 1 | 17 | 63.24 |
CN1C(CCS1(=O)=O)=NO | CN1C(=NO)CCS1(=O)=O | false | CCC1CCC(C)(C)C1C | N=C1CCS(=O)(=O)N1 | 164.186 | 35.3883 | -0.5606 | 4 | 1 | 18 | 69.97 |
CCNNC(=S)N(C)OC | CCNNC(=S)N(C)OC | true | CCCCC(C)C(C)CC | 163.246 | 44.1824 | -0.1214 | 3 | 2 | 23 | 36.53 | |
OS(=O)(=O)C=CC=CC=O | O=CC=CC=CS(=O)(=O)O | false | CCCCCCC(C)(C)C | 162.166 | 35.8926 | 0.143 | 3 | 1 | 16 | 71.44 | |
CN(CCO)C1=CC=CS1 | CN(CCO)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 157.238 | 44.6748 | 1.1766 | 3 | 1 | 21 | 23.47 |
CC1C2CS(=O)(=O)N(C)N12 | CC1C2CS(=O)(=O)N(C)N12 | true | CC1C2CC(C)(C)C(C)C12 | O=S1(=O)CC2CN2N1 | 162.214 | 36.6388 | -0.7507 | 3 | 0 | 20 | 40.39 |
NC1=CSC(C2CO2)=C1O | Nc1csc(C2CO2)c1O | false | CC1CCC(C2CC2)C1C | c1csc(C2CO2)c1 | 157.194 | 39.0892 | 1.1072 | 4 | 2 | 17 | 58.78 |
O=S1(=O)NC2C3CCC1C23 | O=S1(=O)NC2C3CCC1C32 | false | CC1(C)CC2C3CCC1C32 | O=S1(=O)NC2C3CCC1C32 | 159.21 | 35.8455 | -0.3036 | 2 | 1 | 19 | 46.17 |
O=S1(=O)CC2(CC2)N2CC12 | O=S1(=O)CC2(CC2)N2CC21 | false | CC1(C)CC2(CC2)C2CC21 | O=S1(=O)CC2(CC2)N2CC21 | 159.21 | 36.2458 | -0.4109 | 3 | 0 | 19 | 37.15 |
ON1CC2CN=CN2C1=S | ON1CC2CN=CN2C1=S | true | CC1CC2CCCC2C1C | S=C1NCC2CN=CN12 | 157.198 | 40.0765 | -0.3114 | 3 | 1 | 17 | 39.07 |
CNC(=N)C1=CC(O)=CS1 | CNC(=N)c1cc(O)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 156.21 | 41.8722 | 0.99847 | 3 | 3 | 18 | 56.11 |
CC1=NC(=CO1)S(N)(=O)=O | Cc1nc(S(N)(=O)=O)co1 | false | CC1CCC(C(C)(C)C)C1 | c1cocn1 | 162.17 | 32.6132 | -0.36958 | 4 | 1 | 16 | 86.19 |
NC(=N)CC1CS(=O)(=O)O1 | N=C(N)CC1CS(=O)(=O)O1 | false | CC(C)CC1CC(C)(C)C1 | O=S1(=O)CCO1 | 164.186 | 35.1909 | -0.95893 | 4 | 2 | 18 | 93.24 |
N#CC1CNC2=C1SN=C2 | N#CC1CNc2cnsc21 | false | CCC1CCC2CCCC12 | c1nsc2c1NCC2 | 151.194 | 38.9577 | 1.17578 | 4 | 1 | 15 | 48.71 |
CC(C)CS(=O)(=O)C1CO1 | CC(C)CS(=O)(=O)C1CO1 | true | CC(C)CC(C)(C)C1CC1 | C1CO1 | 164.226 | 38.3648 | 0.4135 | 3 | 0 | 22 | 46.67 |
CCC1C=CN(N)S1(=O)=O | CCC1C=CN(N)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CC=CN1 | 162.214 | 38.1652 | -0.2022 | 3 | 1 | 20 | 63.4 |
CC#CC1=CSN(C)C1=N | CC#Cc1csn(C)c1=N | false | CCCC1CCC(C)C1C | N=c1ccs[nH]1 | 152.222 | 41.6967 | 0.93747 | 3 | 1 | 18 | 28.78 |
OC1CC11CNNC(=S)N1 | OC1CC12CNNC(=S)N2 | false | CC1CCCC2(C1)CC2C | S=C1NNCC2(CC2)N1 | 159.214 | 40.2269 | -1.5279 | 3 | 4 | 19 | 56.32 |
CC1=C2NC(N)=CC2=CS1 | Cc1scc2cc(N)[nH]c12 | false | CC1CC2CCC(C)C2C1 | c1cc2cscc2[nH]1 | 152.222 | 45.3251 | 2.12002 | 2 | 2 | 18 | 41.81 |
O=C1CNC2=NSC=C2N1 | O=C1CNc2nscc2N1 | false | CC1CCC2CCCC2C1 | O=C1CNc2nscc2N1 | 155.182 | 39.2334 | 0.5071 | 4 | 2 | 15 | 54.02 |
CC1=C(O)SC2=C1NN=N2 | Cc1c(O)sc2nn[nH]c12 | false | CC1CC2CCCC2C1C | c1cc2[nH]nnc2s1 | 155.182 | 38.1675 | 1.03342 | 4 | 2 | 15 | 61.8 |
CC12CC3NC1C2S3(=O)=O | CC12CC3NC1C2S3(=O)=O | true | CC1(C)C2CC3C1C3(C)C2 | O=S1(=O)C2CC3C(N2)C31 | 159.21 | 36.1435 | -0.5087 | 3 | 1 | 19 | 46.17 |
NCCCS(=O)(=O)NC=N | N=CNS(=O)(=O)CCCN | false | CCCCC(C)(C)CCC | 165.218 | 39.3776 | -1.13833 | 4 | 3 | 21 | 96.04 | |
CC1=CC2=NC3CC3N2S1 | CC1=CC2=NC3CC3N2S1 | true | CC1CC2CC3CC3C2C1 | C1=CC2=NC3CC3N2S1 | 152.222 | 42.815 | 1.407 | 3 | 0 | 18 | 15.6 |
CS(=O)(=O)C1=C(N)CCO1 | CS(=O)(=O)C1=C(N)CCO1 | true | CC1CCCC1C(C)(C)C | C1=COCC1 | 163.198 | 36.6262 | -0.4209 | 4 | 1 | 19 | 69.39 |
CC1CC2=CSC=C2C1N | CC1Cc2cscc2C1N | false | CC1CC2CCCC2C1C | c1scc2c1CCC2 | 153.25 | 44.1154 | 1.9401 | 2 | 1 | 21 | 26.02 |
CC1(CCO1)C1=NC=NS1 | CC1(c2ncns2)CCO1 | false | CC1(C2CCCC2)CCC1 | c1nsc(C2CCO2)n1 | 156.21 | 37.83 | 1.1736 | 4 | 0 | 18 | 35.01 |
CC(OC=C)C1=NC=CS1 | C=COC(C)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 155.222 | 41.811 | 2.3642 | 3 | 0 | 19 | 22.12 |
CNCCC=CS(C)(=O)=O | CNCCC=CS(C)(=O)=O | true | CCCCCCC(C)(C)C | 163.242 | 42.5275 | 0.1542 | 3 | 1 | 23 | 46.17 | |
CN(C(=N)C=C)C(=S)NO | C=CC(=N)N(C)C(=S)NO | false | CCC(C)C(C)C(C)CC | 159.214 | 43.2069 | 0.34517 | 3 | 3 | 19 | 59.35 | |
ClC1=CSC(=C1)C(=C)C#N | C=C(C#N)c1cc(Cl)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 169.636 | 43.976 | 2.93828 | 2 | 0 | 14 | 23.79 |
O=S1(=O)OC2COCCC12 | O=S1(=O)OC2COCCC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)OC2COCCC21 | 164.182 | 33.0168 | -0.4961 | 4 | 0 | 18 | 52.6 |
OCC1=C2SC=CC2=CN1 | OCc1[nH]cc2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2c[nH]cc2s1 | 153.206 | 42.0985 | 1.7217 | 2 | 2 | 17 | 36.02 |
NN=C1SN2C(=O)CC2=C1 | NN=c1cc2n(s1)C(=O)C2 | false | CCC1CC2CC(C)C2C1 | N=c1cc2n(s1)C(=O)C2 | 155.182 | 36.3899 | -0.4797 | 5 | 1 | 15 | 60.38 |
CC1=C2OC=NC2=C(N)S1 | Cc1sc(N)c2ncoc12 | false | CC1CC(C)C2CCCC12 | c1nc2cscc2o1 | 154.194 | 41.0354 | 1.77992 | 4 | 1 | 16 | 52.05 |
COC=NN(C=C)C(N)=S | C=CN(N=COC)C(N)=S | false | CCCCC(CC)C(C)C | 159.214 | 44.3224 | 0.2652 | 3 | 1 | 19 | 50.85 | |
CCNC(=S)N(N)CC=C | C=CCN(N)C(=S)NCC | false | CCCC(C)C(C)CCC | 159.258 | 47.3651 | 0.2425 | 2 | 2 | 23 | 41.29 | |
NC1=C2OCCN2C(=N)S1 | N=c1sc(N)c2n1CCO2 | false | CC1CC(C)C2CCCC12 | N=c1scc2n1CCO2 | 157.198 | 38.0711 | 0.00367 | 5 | 2 | 17 | 64.03 |
C=C1CCC2=NSC(=O)N12 | C=C1CCc2nsc(=O)n21 | false | CC1CCC2CCC(C)C12 | C=C1CCc2nsc(=O)n21 | 154.194 | 40.025 | 0.7217 | 4 | 0 | 16 | 34.89 |
CC1=C(C#C)C(O)=C(O)S1 | C#Cc1c(C)sc(O)c1O | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 154.19 | 40.3206 | 1.44902 | 3 | 2 | 16 | 40.46 |
OC1C=CC2=C1C(Cl)=CS2 | OC1C=Cc2scc(Cl)c21 | false | CC1CCC2CCC(C)C12 | C1=Cc2sccc2C1 | 172.636 | 43.3228 | 2.4617 | 2 | 1 | 15 | 20.23 |
CCC(=N)N1SC=NC1=O | CCC(=N)n1scnc1=O | false | CCC(C)C1CCCC1C | O=c1ncs[nH]1 | 157.198 | 39.7897 | 0.54017 | 5 | 1 | 17 | 58.74 |
CS(=O)(=O)NC1=NC=CC1 | CS(=O)(=O)NC1=NC=CC1 | true | CC(C)(C)CC1CCCC1 | C1=CN=CC1 | 160.198 | 39.1715 | -0.1485 | 3 | 1 | 18 | 58.53 |
OCC1=NC=C(CC=O)S1 | O=CCc1cnc(CO)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.194 | 37.8048 | 0.3768 | 4 | 1 | 17 | 50.19 |
CN(C)CCCS(C)(=O)=O | CN(C)CCCS(C)(=O)=O | true | CC(C)CCCC(C)(C)C | 165.258 | 42.8818 | -0.0173 | 3 | 0 | 25 | 37.38 | |
CC(=O)C#CS(=O)(=O)C=O | CC(=O)C#CS(=O)(=O)C=O | true | CCC(C)(C)CCC(C)C | 160.15 | 34.1273 | -0.8587 | 4 | 0 | 14 | 68.28 | |
C=CCS(=O)(=O)COC=O | C=CCS(=O)(=O)COC=O | true | CCCCC(C)(C)CCC | 164.182 | 35.9998 | -0.2823 | 4 | 0 | 18 | 60.44 | |
CC1=C(CC#C)NSC1=O | C#CCc1[nH]sc(=O)c1C | false | CCCC1CCC(C)C1C | O=c1cc[nH]s1 | 153.206 | 42.2137 | 0.92052 | 2 | 1 | 17 | 32.86 |
N=C1NC2=CSC=C2CO1 | N=C1Nc2cscc2CO1 | false | CC1CCC2CCCC2C1 | N=C1Nc2cscc2CO1 | 154.194 | 40.4574 | 1.62497 | 3 | 2 | 16 | 45.11 |
O=CC1CC2=CSN=C2C1 | O=CC1Cc2csnc2C1 | false | CCC1CC2CCCC2C1 | c1snc2c1CCC2 | 153.206 | 39.076 | 1.0568 | 3 | 0 | 17 | 29.96 |
COC1=CN2SC=NC2=N1 | COc1cn2scnc2n1 | false | CCC1CC2CCCC2C1 | c1cn2scnc2n1 | 155.182 | 37.416 | 0.7994 | 5 | 0 | 15 | 39.42 |
CC(C)=CC1=CSN=C1N | CC(C)=Cc1csnc1N | false | CC(C)CC1CCCC1C | c1cnsc1 | 154.238 | 45.8514 | 2.1485 | 3 | 1 | 20 | 38.91 |
CCCNC(=S)NNC=O | CCCNC(=S)NNC=O | true | CCCCC(C)CCCC | 161.23 | 43.2271 | -0.4785 | 2 | 3 | 21 | 53.16 | |
NCC#CC1=CNC(=O)S1 | NCC#Cc1c[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 154.194 | 40.8721 | -0.2534 | 3 | 2 | 16 | 58.88 |
NS(=O)(=O)C1=CC(=C)CC1 | C=C1C=C(S(N)(=O)=O)CC1 | false | CC1CCC(C(C)(C)C)C1 | C=C1C=CCC1 | 159.21 | 39.5642 | 0.5088 | 2 | 1 | 19 | 60.16 |
CC(=O)C1=C(C=C)N=NS1 | C=Cc1nnsc1C(C)=O | false | CCC1CCCC1C(C)C | c1csnn1 | 154.194 | 40.0045 | 1.3837 | 4 | 0 | 16 | 42.85 |
CCC1CN(N)S(=O)(=O)N1 | CCC1CN(N)S(=O)(=O)N1 | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)NCCN1 | 165.218 | 37.0279 | -1.2113 | 3 | 2 | 21 | 75.43 |
OC1=CC=CC2=C1SC=N2 | Oc1cccc2ncsc12 | false | CC1CCCC2CCCC12 | c1ccc2scnc2c1 | 151.19 | 41.2848 | 2.0019 | 3 | 1 | 15 | 33.12 |
COC(C)=C1CNC(=S)N1 | COC(C)=C1CNC(=S)N1 | true | CCC(C)C1CCC(C)C1 | C=C1CNC(=S)N1 | 158.226 | 43.4454 | 0.342 | 2 | 2 | 20 | 33.29 |
CC(=O)CC1NCS1(=O)=O | CC(=O)CC1NCS1(=O)=O | true | CC(C)CC1CCC1(C)C | O=S1(=O)CNC1 | 163.198 | 36.0085 | -0.7329 | 4 | 1 | 19 | 63.24 |
NCCC1=NSC(CO)=C1 | NCCc1cc(CO)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 158.226 | 40.7952 | 0.1366 | 4 | 2 | 20 | 59.14 |
NC1=CC(=C(O)S1)[N+]([O-])=O | Nc1cc([N+](=O)[O-])c(O)s1 | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 160.154 | 37.0506 | 0.9441 | 5 | 2 | 14 | 89.39 |
OCC(O)CC1=NSC=C1 | OCC(O)Cc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 159.21 | 38.9106 | 0.0388 | 4 | 2 | 19 | 53.35 |
O=CCCNC1=NSC=N1 | O=CCCNc1ncsn1 | false | CCCCCC1CCCC1 | c1ncsn1 | 157.198 | 39.0797 | 0.539 | 5 | 1 | 17 | 54.88 |
NCC1=CC(=NS1)C1CC1 | NCc1cc(C2CC2)ns1 | false | CCC1CCC(C2CC2)C1 | c1cc(C2CC2)ns1 | 154.238 | 41.9804 | 1.4792 | 3 | 1 | 20 | 38.91 |
CN1SC(C)=CC1=NC=O | Cc1cc(=NC=O)n(C)s1 | false | CCCC1CC(C)CC1C | N=c1ccs[nH]1 | 156.21 | 39.654 | 0.45212 | 3 | 0 | 18 | 34.36 |
CC=CC1=C(SN=N1)C#C | C#Cc1snnc1C=CC | false | CCCC1CCCC1CC | c1csnn1 | 150.206 | 42.552 | 1.5525 | 3 | 0 | 16 | 25.78 |
CCNC1=C(SC=C1)C=C | C=Cc1sccc1NCC | false | CCCC1CCCC1CC | c1ccsc1 | 153.25 | 48.5737 | 2.8229 | 2 | 1 | 21 | 12.03 |
CCN=C1NSC(C=C)=N1 | C=Cc1nc(=NCC)[nH]s1 | false | CCCC1CCC(CC)C1 | N=c1ncs[nH]1 | 155.226 | 42.6597 | 1.0348 | 3 | 1 | 19 | 41.04 |
CC1=NSC=C1C(N)C=C | C=CC(N)c1csnc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 154.238 | 43.9764 | 1.63732 | 3 | 1 | 20 | 38.91 |
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