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(CO)=COS(C)(=O)=O | CC(=COS(C)(=O)=O)CO | false | CCC(C)CCC(C)(C)C | 166.198 | 36.7716 | -0.1413 | 4 | 1 | 20 | 63.6 | |
C=CCC=CC1=CN=NS1 | C=CCC=Cc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 152.222 | 43.757 | 2.1274 | 3 | 0 | 18 | 25.78 |
CNCCS(=O)(=O)N(C)O | CNCCS(=O)(=O)N(C)O | true | CCCCC(C)(C)C(C)C | 168.218 | 37.263 | -1.1434 | 4 | 2 | 22 | 69.64 | |
CN1CCC2=C(C1)SN=N2 | CN1CCc2nnsc2C1 | false | CC1CCC2CCCC2C1 | C1Cc2nnsc2CN1 | 155.226 | 39.947 | 0.526 | 4 | 0 | 19 | 29.02 |
CC1CCC2=CSC(O)=C12 | CC1CCc2csc(O)c21 | false | CC1CCC2CCC(C)C12 | c1scc2c1CCC2 | 154.234 | 42.7198 | 2.5034 | 2 | 1 | 20 | 20.23 |
ON1C(C#C)C(=N)NC1=S | C#CC1C(=N)NC(=S)N1O | false | CCC1C(C)CC(C)C1C | N=C1CNC(=S)N1 | 155.182 | 39.7069 | -0.45523 | 3 | 3 | 15 | 59.35 |
CC1C(N)CC1NC(N)=S | CC1C(N)CC1NC(N)=S | true | CC(C)CC1CC(C)C1C | C1CCC1 | 159.258 | 45.4655 | -0.4447 | 2 | 3 | 23 | 64.07 |
CC1(N)C(O)C1NC(N)=S | CC1(N)C(O)C1NC(N)=S | true | CC(C)CC1C(C)C1(C)C | C1CC1 | 161.23 | 42.3083 | -1.7199 | 3 | 4 | 21 | 84.3 |
C=C1NS(=O)(=O)NCC1=O | C=C1NS(=O)(=O)NCC1=O | true | CC1CCC(C)(C)CC1C | C=C1NS(=O)(=O)NCC1=O | 162.17 | 34.2052 | -1.4932 | 3 | 2 | 16 | 75.27 |
CC(CO)N1C=CSC1=N | CC(CO)n1ccsc1=N | false | CCC(C)C1CCCC1C | N=c1[nH]ccs1 | 158.226 | 39.9605 | 0.58237 | 4 | 2 | 20 | 49.01 |
CN1SC(C)=CC1=NC=N | Cc1cc(=NC=N)n(C)s1 | false | CCCC1CC(C)CC1C | N=c1ccs[nH]1 | 155.226 | 42.3737 | 0.90279 | 3 | 1 | 19 | 41.14 |
CC(NS(C)(=O)=O)C(N)=N | CC(NS(C)(=O)=O)C(=N)N | false | CC(C)C(C)CC(C)(C)C | 165.218 | 39.3556 | -1.13993 | 3 | 3 | 21 | 96.04 | |
NCCC1=C(O)C(N)=CS1 | NCCc1scc(N)c1O | false | CCCC1CCC(C)C1C | c1ccsc1 | 158.226 | 43.1546 | 0.5371 | 4 | 3 | 20 | 72.27 |
CC(=C)OC1=NC(=N)SN1 | C=C(C)Oc1nc(=N)s[nH]1 | false | CC(C)CC1CCC(C)C1 | N=c1nc[nH]s1 | 157.198 | 37.7614 | 0.86307 | 4 | 2 | 17 | 61.76 |
NN=CC1=C(N)SC(O)=C1 | NN=Cc1cc(O)sc1N | false | CCCC1CC(C)CC1C | c1ccsc1 | 157.198 | 42.1776 | 0.3285 | 5 | 3 | 17 | 84.63 |
CC1=NC(=CS1)C(N)CN | Cc1nc(C(N)CN)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.242 | 42.8338 | 0.41002 | 4 | 2 | 21 | 64.93 |
CN1CC1C1=CSC(N)=N1 | CN1CC1c1csc(N)n1 | false | CC1CCC(C2CC2C)C1 | c1nc(C2CN2)cs1 | 155.226 | 41.8974 | 0.7118 | 4 | 1 | 19 | 41.92 |
O=C1N=CN=C2SNC=C12 | O=c1ncnc2s[nH]cc1-2 | false | CC1CCCC2CCCC12 | O=c1ncnc2s[nH]cc1-2 | 153.166 | 37.1517 | 0.3312 | 4 | 1 | 13 | 58.64 |
CCCS(=O)(=O)C=CNC | CCCS(=O)(=O)C=CNC | true | CCCCC(C)(C)CCC | 163.242 | 42.2775 | 0.5018 | 3 | 1 | 23 | 46.17 | |
CC1=CC(Cl)=C(N1)[N+]([O-])=O | Cc1cc(Cl)c([N+](=O)[O-])[nH]1 | false | CC1CC(C)C(C(C)C)C1 | c1cc[nH]c1 | 160.56 | 37.1941 | 1.88472 | 2 | 1 | 15 | 58.93 |
NC1=C2CC(=C)OC2=NS1 | C=C1Cc2c(nsc2N)O1 | false | CC1CC2CCC(C)C2C1 | C=C1Cc2csnc2O1 | 154.194 | 39.9984 | 1.1739 | 4 | 1 | 16 | 48.14 |
CNN1C(CO)CS1(=O)=O | CNN1C(CO)CS1(=O)=O | true | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 166.202 | 35.5593 | -1.8729 | 4 | 2 | 20 | 69.64 |
CC1(N)CNC(=S)N(O)C1 | CC1(N)CNC(=S)N(O)C1 | true | CC1CCC(C)(C)CC1C | S=C1NCCCN1 | 161.23 | 41.6856 | -0.7169 | 3 | 3 | 21 | 61.52 |
NC1=CC(CO)=C(S1)C#N | N#Cc1sc(N)cc1CO | false | CCC1CC(C)CC1CC | c1ccsc1 | 154.194 | 39.3692 | 0.69428 | 4 | 2 | 16 | 70.04 |
CC1=CC2=C(CO2)C=C1Cl | Cc1cc2c(cc1Cl)CO2 | false | CC1CC2CCC2CC1C | c1ccc2c(c1)CO2 | 154.596 | 40.521 | 2.54082 | 1 | 0 | 17 | 9.23 |
O=S1(=O)CNCC=C1C#N | N#CC1=CCNCS1(=O)=O | false | CCC1CCCCC1(C)C | O=S1(=O)C=CCNC1 | 158.182 | 35.4855 | -0.63062 | 4 | 1 | 16 | 69.96 |
CC1(CNC(=S)N1)C1CC1 | CC1(C2CC2)CNC(=S)N1 | false | CC1CCC(C)(C2CC2)C1 | S=C1NCC(C2CC2)N1 | 156.254 | 44.8654 | 0.6328 | 1 | 2 | 22 | 24.06 |
COC(C)=CNS(N)(=O)=O | COC(C)=CNS(N)(=O)=O | true | CCC(C)CCC(C)(C)C | 166.202 | 37.0089 | -0.7128 | 3 | 2 | 20 | 81.42 | |
CS(=O)(=O)N(O)CCC=C | C=CCCN(O)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 165.214 | 38.1503 | 0.2133 | 3 | 1 | 21 | 57.61 | |
OCC1=C(Cl)C=NN1N=C | C=Nn1ncc(Cl)c1CO | false | CCC1CCC(C)C1CC | c1cn[nH]c1 | 159.576 | 38.1068 | 0.4925 | 4 | 1 | 16 | 50.41 |
CC1=CC(C)=C(S1)C(N)=N | Cc1cc(C)c(C(=N)N)s1 | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 154.238 | 44.8091 | 1.64901 | 2 | 2 | 20 | 49.87 |
CC1CS(=O)(=O)NCC1=C | C=C1CNS(=O)(=O)CC1C | false | CC1CCC(C)(C)CC1C | C=C1CCS(=O)(=O)NC1 | 161.226 | 40.0935 | 0.1117 | 2 | 1 | 21 | 46.17 |
NC(=N)C1C=CCS1(=O)=O | N=C(N)C1C=CCS1(=O)=O | false | CC(C)C1CCCC1(C)C | O=S1(=O)CC=CC1 | 160.198 | 38.6289 | -0.72443 | 3 | 2 | 18 | 84.01 |
CC1=CSN2OC(=N)N=C12 | Cc1csn2oc(=N)nc12 | false | CC1CC2CCC(C)C2C1 | N=c1nc2ccsn2o1 | 155.182 | 35.9267 | 0.77669 | 5 | 1 | 15 | 54.29 |
C#CC1OC1C1=CC=CS1 | C#CC1OC1c1cccs1 | false | CCC1CC1C1CCCC1 | c1csc(C2CO2)c1 | 150.202 | 40.766 | 1.8212 | 2 | 0 | 16 | 12.53 |
S=C1NOCCC2CN2N1 | S=C1NOCCC2CN2N1 | true | CC1CCCCC2CC2C1 | S=C1NOCCC2CN2N1 | 159.214 | 39.9324 | -0.615 | 3 | 2 | 19 | 36.3 |
OCC1=C2N=CNC2=CS1 | OCc1scc2[nH]cnc12 | false | CCC1CCC2CCCC12 | c1nc2cscc2[nH]1 | 154.194 | 39.8935 | 1.1167 | 3 | 2 | 16 | 48.91 |
NC1CNC2=C(O)SN=C12 | NC1CNc2c1nsc2O | false | CC1CCC2C(C)CCC12 | c1snc2c1NCC2 | 157.198 | 39.1969 | 0.274 | 5 | 3 | 17 | 71.17 |
C=CC1=NSC2=C1OCO2 | C=Cc1nsc2c1OCO2 | false | CCC1CCC2CCCC12 | c1nsc2c1OCO2 | 155.178 | 38.328 | 1.5148 | 4 | 0 | 15 | 31.35 |
CC12CC(OS1(=O)=O)C=C2 | CC12C=CC(C1)OS2(=O)=O | false | CC1(C)CC2CCC1(C)C2 | O=S1(=O)OC2C=CC1C2 | 160.194 | 35.9548 | 0.4336 | 3 | 0 | 18 | 43.37 |
CC=CC=CS(=O)(=O)C=C | C=CS(=O)(=O)C=CC=CC | false | CCCCCC(C)(C)CC | 158.222 | 43.0708 | 1.6345 | 2 | 0 | 20 | 34.14 | |
CCC(N)C1=C(O)SN=N1 | CCC(N)c1nnsc1O | false | CCC(C)C1CCCC1C | c1csnn1 | 159.214 | 38.7932 | 0.6535 | 5 | 2 | 19 | 72.03 |
CC#CC#CC1=NSN=C1 | CC#CC#Cc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 148.19 | 40.237 | 0.9129 | 3 | 0 | 14 | 25.78 |
CN(C)C(C#C)S(N)(=O)=O | C#CC(N(C)C)S(N)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 162.214 | 39.4152 | -1.2042 | 3 | 1 | 20 | 63.4 | |
C=COC1=C2OCC2=CS1 | C=COc1scc2c1OC2 | false | CCCC1CCC2CCC12 | c1scc2c1CO2 | 154.19 | 39.476 | 2.1628 | 3 | 0 | 16 | 18.46 |
NC1=C(N)C(Cl)=C(N1)C#C | C#Cc1[nH]c(N)c(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 155.588 | 42.5625 | 0.8138 | 2 | 3 | 16 | 67.83 |
CC(=C)COC1=NSN=N1 | C=C(C)COc1nnsn1 | false | CC(C)CCC1CCCC1 | c1nnsn1 | 157.198 | 38.013 | 0.888 | 5 | 0 | 17 | 47.9 |
OC1=C2CCCC(O2)=C1Cl | Oc1c2oc(c1Cl)CCC2 | false | CC1C2CCCC(C2)C1C | c1cc2oc1CCC2 | 158.584 | 37.4078 | 2.1273 | 2 | 1 | 17 | 33.37 |
CCC(C)NN(C)C(N)=S | CCC(C)NN(C)C(N)=S | true | CCC(C)CC(C)C(C)C | 161.274 | 47.4371 | 0.4649 | 2 | 2 | 25 | 41.29 | |
OC1CNCC2=NSN=C12 | OC1CNCc2nsnc21 | false | CC1CCCC2CCCC12 | C1Cc2nsnc2CN1 | 157.198 | 36.5755 | -0.3253 | 5 | 2 | 17 | 58.04 |
NC1COC2=C(C1)SN=N2 | NC1COc2nnsc2C1 | false | CC1CCC2CCCC2C1 | C1COc2nnsc2C1 | 157.198 | 37.0834 | -0.1997 | 5 | 1 | 17 | 61.03 |
CNC1=CC(N)=C(S1)C#C | C#Cc1sc(NC)cc1N | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 152.222 | 46.2131 | 1.3533 | 3 | 2 | 18 | 38.05 |
O=C1NC2=C(COC=C2)S1 | O=c1[nH]c2c(s1)COC=C2 | false | CC1CC2CCCCC2C1 | O=c1[nH]c2c(s1)COC=C2 | 155.178 | 38.7627 | 0.9373 | 3 | 1 | 15 | 42.09 |
CC1=C2C(CO)OC2=CS1 | Cc1scc2c1C(CO)O2 | false | CCC1CC2CCC(C)C12 | c1scc2c1CO2 | 156.206 | 39.5108 | 1.48232 | 3 | 1 | 18 | 29.46 |
OCCCS(=O)(=O)OC=C | C=COS(=O)(=O)CCCO | false | CCCCC(C)(C)CCC | 166.198 | 36.7716 | -0.1413 | 4 | 1 | 20 | 63.6 | |
CC1CC=C(C1)NC(N)=S | CC1CC=C(NC(N)=S)C1 | false | CC(C)CC1CCC(C)C1 | C1=CCCC1 | 156.254 | 46.4021 | 1.1334 | 1 | 2 | 22 | 38.05 |
CC1OC(CS1(=O)=O)C#C | C#CC1CS(=O)(=O)C(C)O1 | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCOC1 | 160.194 | 36.9548 | -0.2208 | 3 | 0 | 18 | 43.37 |
CC1=C(O)SC(C#C)=C1O | C#Cc1sc(O)c(C)c1O | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 154.19 | 40.3206 | 1.44902 | 3 | 2 | 16 | 40.46 |
N#CCC1=C(SC=N1)C#N | N#CCc1ncsc1C#N | false | CCCC1CCCC1CC | c1cscn1 | 149.178 | 36.146 | 1.08086 | 4 | 0 | 13 | 60.47 |
CC1=CSC(OC(N)=O)=C1 | Cc1csc(OC(N)=O)c1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 157.194 | 39.2674 | 1.51402 | 3 | 1 | 17 | 52.32 |
CCC1C(O)C(O)S1(=O)=O | CCC1C(O)C(O)S1(=O)=O | true | CCC1C(C)C(C)C1(C)C | O=S1(=O)CCC1 | 166.198 | 35.0124 | -1.1273 | 4 | 2 | 20 | 74.6 |
CC1=C2N=CSC2=CN1O | Cc1c2ncsc2cn1O | false | CC1CC2CCCC2C1C | c1nc2c[nH]cc2s1 | 154.194 | 39.5315 | 1.64352 | 4 | 1 | 16 | 38.05 |
CC=CC1=CSN=C1C=C | C=Cc1nscc1C=CC | false | CCCC1CCCC1CC | c1cnsc1 | 151.234 | 46.913 | 2.8192 | 2 | 0 | 19 | 12.89 |
CNN1C=C(O)C(Cl)=C1N | CNn1cc(O)c(Cl)c1N | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 161.592 | 40.8039 | 0.6026 | 4 | 3 | 18 | 63.21 |
COC1=CN2CCN=C2S1 | COC1=CN2CCN=C2S1 | true | CCC1CC2CCCC2C1 | C1=CN2CCN=C2S1 | 156.21 | 41.691 | 0.8501 | 4 | 0 | 18 | 24.83 |
C(C1COC1)C1=CSN=N1 | c1snnc1CC1COC1 | false | C1CCC(CC2CCC2)C1 | c1snnc1CC1COC1 | 156.21 | 37.922 | 0.727 | 4 | 0 | 18 | 35.01 |
OC1C(=C)NC(=S)NC1=N | C=C1NC(=S)NC(=N)C1O | false | CC1CC(C)C(C)C(C)C1 | C=C1CC(=N)NC(=S)N1 | 157.198 | 41.7429 | -0.68403 | 3 | 4 | 17 | 68.14 |
NCCC(N)C1=CC=NS1 | NCCC(N)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 157.242 | 42.7138 | 0.4917 | 4 | 2 | 21 | 64.93 |
CC(O)(CS(O)(=O)=O)C#C | C#CC(C)(O)CS(=O)(=O)O | false | CCC(C)(C)CC(C)(C)C | 164.182 | 35.8724 | -0.7416 | 3 | 2 | 18 | 74.6 | |
O=C1SC=NN1C1CNC1 | O=c1scnn1C1CNC1 | false | CC1CCCC1C1CCC1 | O=c1scnn1C1CNC1 | 157.198 | 38.2807 | -0.5509 | 5 | 1 | 17 | 46.92 |
CC1=NN=C2N1OC=C2Cl | Cc1nnc2c(Cl)con12 | false | CC1CCC2C(C)CCC12 | c1cc2nncn2o1 | 157.56 | 35 | 1.28412 | 4 | 0 | 14 | 43.33 |
CC1=NSC(=C1)C(O)C#N | Cc1cc(C(O)C#N)sn1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 154.194 | 37.4238 | 1.0085 | 4 | 1 | 16 | 56.91 |
NC(=N)C1=C2CCC2=NS1 | N=C(N)c1snc2c1CC2 | false | CC(C)C1CCC2CCC21 | c1snc2c1CC2 | 153.21 | 40.5381 | 0.52577 | 3 | 2 | 17 | 62.76 |
CCC1=COCS(=O)(=O)N1 | CCC1=COCS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)COC=CN1 | 163.198 | 36.3815 | 0.1449 | 3 | 1 | 19 | 55.4 |
CCCCONS(N)(=O)=O | CCCCONS(N)(=O)=O | true | CCCCCCC(C)(C)C | 168.218 | 37.1029 | -0.4888 | 3 | 2 | 22 | 81.42 | |
OC1=CC=C(Cl)C(=O)N=C1 | O=c1ncc(O)ccc1Cl | false | CC1CCC(C)C(C)CC1 | O=c1cccccn1 | 157.556 | 37.1818 | 0.8008 | 3 | 1 | 14 | 50.19 |
CC(N)(C=C)C1=NC=NS1 | C=CC(C)(N)c1ncns1 | false | CCC(C)(C)C1CCCC1 | c1ncsn1 | 155.226 | 41.6454 | 0.898 | 4 | 1 | 19 | 51.8 |
C=CCON1N=CSC1=N | C=CCOn1ncsc1=N | false | CCCCC1CCCC1C | N=c1[nH]ncs1 | 157.198 | 37.6027 | 0.03867 | 5 | 1 | 17 | 50.9 |
C=NN1CC2=CSC=C2C1 | C=NN1Cc2cscc2C1 | false | CCC1CC2CCCC2C1 | c1scc2c1CNC2 | 152.222 | 43.115 | 1.6793 | 3 | 0 | 18 | 15.6 |
CCCC1=NOC(S1)=NN | CCCc1noc(=NN)s1 | false | CCCC1CCC(CC)C1 | N=c1oncs1 | 159.214 | 38.1254 | 0.463 | 5 | 1 | 19 | 64.41 |
NCC1=CSC(CC=C)=C1 | C=CCc1cc(CN)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 153.25 | 46.1114 | 1.9353 | 2 | 1 | 21 | 26.02 |
ClC1=CNN=C1N1CCC1 | Clc1c[nH]nc1N1CCC1 | false | CC1CCCC1C1CCC1 | c1cc(N2CCC2)n[nH]1 | 157.604 | 40.4277 | 1.2732 | 2 | 1 | 18 | 31.92 |
CS(=O)(=O)N=C1N=CC=N1 | CS(=O)(=O)N=C1N=CC=N1 | true | CC(C)(C)CC1CCCC1 | N=C1N=CC=N1 | 159.17 | 39.2628 | -0.5428 | 2 | 0 | 15 | 71.22 |
CNN=C1CCNS1(=O)=O | CNN=C1CCNS1(=O)=O | true | CCCC1CCCC1(C)C | N=C1CCNS1(=O)=O | 163.202 | 38.0342 | -1.1576 | 4 | 2 | 19 | 70.56 |
C=CC1OCC2=CSC=C12 | C=CC1OCc2cscc21 | false | CCC1CCC2CCCC12 | c1scc2c1COC2 | 152.218 | 42.046 | 2.5054 | 2 | 0 | 18 | 9.23 |
CC(=C)C1=C(Cl)C(=N)ON1 | C=C(C)c1[nH]oc(=N)c1Cl | false | CC(C)C1CCC(C)C1C | N=c1cc[nH]o1 | 158.588 | 38.6314 | 1.77367 | 2 | 2 | 17 | 52.78 |
CC1CN1C1=C(C)SN=C1 | Cc1sncc1N1CC1C | false | CC1CCCC1C1CC1C | c1nscc1N1CC1 | 154.238 | 43.659 | 1.66002 | 3 | 0 | 20 | 15.9 |
NN1C=COC(=C)S1(=O)=O | C=C1OC=CN(N)S1(=O)=O | false | CC1CCCC(C)C1(C)C | C=C1OC=CNS1(=O)=O | 162.17 | 34.3112 | -0.5355 | 4 | 1 | 16 | 72.63 |
O=S1(=O)NOCC=CC=C1 | O=S1(=O)C=CC=CCON1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=CC=CCON1 | 161.182 | 36.2875 | -0.0791 | 3 | 1 | 17 | 55.4 |
O=C1NCCS(=O)(=O)CN1 | O=C1NCCS(=O)(=O)CN1 | true | CC1CCCC(C)(C)CC1 | O=C1NCCS(=O)(=O)CN1 | 164.186 | 35.1882 | -1.3285 | 3 | 2 | 18 | 75.27 |
O=CC=CCC1=NSC=C1 | O=CC=CCc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 153.206 | 41.022 | 1.4407 | 3 | 0 | 17 | 29.96 |
CCNCC1=C(Cl)C=CS1 | CCNCc1sccc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 175.684 | 46.7097 | 2.511 | 2 | 1 | 20 | 12.03 |
OCC(=N)N1C=CSC1=N | N=C(CO)n1ccsc1=N | false | CCC(C)C1CCCC1C | N=c1[nH]ccs1 | 157.198 | 38.3742 | -0.15326 | 5 | 3 | 17 | 72.86 |
C=C1CONC(=S)NC=N1 | C=C1CONC(=S)NC=N1 | true | CC1CCCC(C)CCC1 | C=C1CONC(=S)NC=N1 | 157.198 | 42.4534 | -0.0623 | 3 | 2 | 17 | 45.65 |
NC1=C2C(Cl)=COC2=NN1 | Nc1[nH]nc2occ(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2c[nH]nc2o1 | 157.56 | 37.7821 | 1.3915 | 3 | 2 | 14 | 67.84 |
NCCN1C=CC(Cl)=C1N | NCCn1ccc(Cl)c1N | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 159.62 | 42.9088 | 0.6824 | 3 | 2 | 20 | 56.97 |
CC(C#C)C1=CNSC1=O | C#CC(C)c1c[nH]sc1=O | false | CCC(C)C1CCCC1C | O=c1cc[nH]s1 | 153.206 | 42.1877 | 1.1731 | 2 | 1 | 17 | 32.86 |
CNC1=C(O)C(=CS1)C#N | CNc1scc(C#N)c1O | false | CCC1CCC(CC)C1C | c1ccsc1 | 154.194 | 40.2455 | 1.36708 | 4 | 2 | 16 | 56.05 |
CC=CC1CC2=CSN=C12 | CC=CC1Cc2csnc21 | false | CCCC1CC2CCCC12 | c1snc2c1CC2 | 151.234 | 43.373 | 2.3589 | 2 | 0 | 19 | 12.89 |
N#CC=NNC1=NSC=C1 | N#CC=NNc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 152.182 | 39.8417 | 1.06438 | 5 | 1 | 14 | 61.07 |
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