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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1CN(C1C)C(=S)NN | CC1CN(C(=S)NN)C1C | false | CCC(C)C1CC(C)C1C | C1CNC1 | 159.258 | 45.2531 | 0.0748 | 2 | 2 | 23 | 41.29 |
NCC1=C(N)OC(N)=C1Cl | NCc1c(N)oc(N)c1Cl | false | CCC1C(C)CC(C)C1C | c1ccoc1 | 161.592 | 40.4342 | 0.5561 | 4 | 3 | 18 | 91.2 |
NC1=C2COCOC2=CS1 | Nc1scc2c1COCO2 | false | CC1CCC2CCCCC12 | c1scc2c1COCO2 | 157.194 | 39.0154 | 1.1968 | 4 | 1 | 17 | 44.48 |
NCC(=C)N1SN=CC1=O | C=C(CN)n1sncc1=O | false | CCC(C)C1CCCC1C | O=c1cns[nH]1 | 157.198 | 40.7584 | -0.2658 | 5 | 1 | 17 | 60.91 |
COC(=C)C1=C(Cl)C=NS1 | C=C(OC)c1sncc1Cl | false | CCC(C)C1CCCC1C | c1cnsc1 | 175.64 | 43.167 | 2.4136 | 3 | 0 | 16 | 22.12 |
O=S1(=O)NNC2COCC12 | O=S1(=O)NNC2COCC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NNC2COCC21 | 164.186 | 33.5862 | -1.8086 | 4 | 2 | 18 | 67.43 |
CN1C(=C)CC(N)S1(=O)=O | C=C1CC(N)S(=O)(=O)N1C | false | CC1CC(C)C(C)(C)C1C | C=C1CCS(=O)(=O)N1 | 162.214 | 38.4152 | -0.5498 | 3 | 1 | 20 | 63.4 |
CC1=CC2=C(N1)OC(=O)S2 | Cc1cc2sc(=O)oc2[nH]1 | false | CC1CC2CC(C)CC2C1 | O=c1oc2[nH]ccc2s1 | 155.178 | 39.4487 | 1.49102 | 3 | 1 | 15 | 46 |
CCC#CC1=C(Cl)C=CS1 | CCC#Cc1sccc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 170.664 | 46.498 | 3.163 | 1 | 0 | 17 | 0 |
C=C1N2N=CSC2=NC1=O | C=C1C(=O)N=C2SC=NN12 | false | CC1CC2CCCC2C1C | C=C1C(=O)N=C2SC=NN12 | 153.166 | 39.504 | 0.3884 | 4 | 0 | 13 | 45.03 |
CN1NCC2CCN2C1=S | CN1NCC2CCN2C1=S | true | CC1CCC2CCC2C1C | S=C1NNCC2CCN12 | 157.242 | 43.4747 | -0.2044 | 2 | 1 | 21 | 18.51 |
CC1=NN2CC2S(=O)(=O)N1 | CC1=NN2CC2S(=O)(=O)N1 | true | CC1CC2CC2C(C)(C)C1 | O=S1(=O)NC=NN2CC21 | 161.186 | 35.6585 | -1.1055 | 4 | 1 | 17 | 61.54 |
CC(C=O)C1=C(Cl)C=CO1 | CC(C=O)c1occc1Cl | false | CCC(C)C1CCCC1C | c1ccoc1 | 158.584 | 38.197 | 2.2354 | 2 | 0 | 17 | 30.21 |
CCCNC1=CSC=C1O | CCCNc1cscc1O | false | CCCCC1CCCC1C | c1ccsc1 | 157.238 | 44.7645 | 2.2756 | 3 | 2 | 21 | 32.26 |
CC(NCS(C)(=O)=O)C#C | C#CC(C)NCS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 161.226 | 41.1415 | -0.4002 | 3 | 1 | 21 | 46.17 | |
C1OC2=C3SN=CN3C=C12 | c1nsc2c3c(cn12)CO3 | false | C1CC2CC3CCC3C2C1 | c1nsc2c3c(cn12)CO3 | 152.178 | 37.401 | 1.2882 | 4 | 0 | 14 | 26.53 |
NC1=CC=C(S1)C=CCO | Nc1ccc(C=CCO)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 155.222 | 44.8512 | 1.3358 | 3 | 2 | 19 | 46.25 |
CC#CS(=O)(=O)C1COC1 | CC#CS(=O)(=O)C1COC1 | true | CCCC(C)(C)C1CCC1 | C1COC1 | 160.194 | 36.9768 | -0.2192 | 3 | 0 | 18 | 43.37 |
CC1=C(O)C(=CS1)C(N)=N | Cc1scc(C(=N)N)c1O | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 156.21 | 41.7369 | 1.04619 | 3 | 3 | 18 | 70.1 |
NC1=NC(C=C)=C(S1)C=O | C=Cc1nc(N)sc1C=O | false | CCC1CC(C)CC1CC | c1cscn1 | 154.194 | 42.0049 | 1.1808 | 4 | 1 | 16 | 55.98 |
CCC(N)C1=CC=C(C)S1 | CCC(N)c1ccc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 155.266 | 46.2754 | 2.46632 | 2 | 1 | 23 | 26.02 |
CC(=O)CCC1=CC=NS1 | CC(=O)CCc1ccns1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 155.222 | 41.116 | 1.6647 | 3 | 0 | 19 | 29.96 |
COC1=NSC(C=NN)=C1 | COc1cc(C=NN)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 157.198 | 40.4474 | 0.4443 | 5 | 1 | 17 | 60.5 |
CNC1=NC(=CS1)[N+]([O-])=O | CNc1nc([N+](=O)[O-])cs1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 159.17 | 38.3151 | 1.093 | 5 | 1 | 15 | 68.06 |
CC1C(=N)NN(C)S1(=O)=O | CC1C(=N)NN(C)S1(=O)=O | true | CC1CC(C)C(C)(C)C1C | N=C1CS(=O)(=O)NN1 | 163.202 | 37.0072 | -0.86803 | 3 | 2 | 19 | 73.26 |
NNS(=O)(=O)CNCC#C | C#CCNCS(=O)(=O)NN | false | CCCCCC(C)(C)CC | 163.202 | 37.9456 | -2.0402 | 4 | 3 | 19 | 84.22 | |
CCC1OS(=O)(=O)C1CC | CCC1OS(=O)(=O)C1CC | true | CCC1CC(C)(C)C1CC | O=S1(=O)CCO1 | 164.226 | 38.1628 | 0.9036 | 3 | 0 | 22 | 43.37 |
ClC1=CN=NC2=C1SC=N2 | Clc1cnnc2ncsc12 | false | CC1CCCC2CCCC12 | c1cc2scnc2nn1 | 171.612 | 40.22 | 1.7397 | 4 | 0 | 12 | 38.67 |
CCS(=O)(=O)N1CCN=C1 | CCS(=O)(=O)N1C=NCC1 | false | CCC(C)(C)C1CCCC1 | C1=NCCN1 | 162.214 | 39.5258 | -0.32 | 3 | 0 | 20 | 49.74 |
CC1=C(CO)C(C=C)=NS1 | C=Cc1nsc(C)c1CO | false | CCC1CCC(C)C1CC | c1cnsc1 | 155.222 | 42.8648 | 1.58682 | 3 | 1 | 19 | 33.12 |
CN(C)CC1=NNC(=O)S1 | CN(C)Cc1n[nH]c(=O)s1 | false | CC(C)CC1CCC(C)C1 | O=c1[nH]ncs1 | 159.214 | 40.1257 | -0.107 | 4 | 1 | 19 | 48.99 |
CCC1C(CN)NS1(=O)=O | CCC1C(CN)NS1(=O)=O | true | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 164.23 | 38.9769 | -0.9747 | 3 | 2 | 22 | 72.19 |
CC(C(=O)CO)S(C)(=O)=O | CC(C(=O)CO)S(C)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 166.198 | 36.3986 | -1.0191 | 4 | 1 | 20 | 71.44 | |
C#CC1=C2SC=NC2=CO1 | C#Cc1occ2ncsc12 | false | CCC1CCC2CCCC12 | c1nc2cocc2s1 | 149.174 | 39.821 | 1.8706 | 3 | 0 | 13 | 26.03 |
CCS(=O)(=O)C=COC=O | CCS(=O)(=O)C=COC=O | true | CCCCCC(C)(C)CC | 164.182 | 35.7498 | 0.0653 | 4 | 0 | 18 | 60.44 | |
O=COC=CC1=NC=CS1 | O=COC=Cc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 155.178 | 38.297 | 1.2868 | 4 | 0 | 15 | 39.19 |
NC1CC1CC1=CSC=N1 | NC1CC1Cc1cscn1 | false | CC1CC1CC1CCCC1 | c1nc(CC2CC2)cs1 | 154.238 | 41.9004 | 1.0328 | 3 | 1 | 20 | 38.91 |
CNC1=C2N=COC2=CS1 | CNc1scc2ocnc12 | false | CCC1CCC2CCCC12 | c1nc2cscc2o1 | 154.194 | 41.4327 | 1.931 | 4 | 1 | 16 | 38.06 |
CC1=CC2=C(N1)SC(C)=N2 | Cc1cc2nc(C)sc2[nH]1 | false | CC1CC2CC(C)CC2C1 | c1cc2ncsc2[nH]1 | 152.222 | 43.4447 | 2.24124 | 2 | 1 | 18 | 28.68 |
CC=CC12CN1C(=S)NC2 | CC=CC12CNC(=S)N1C2 | false | CCCC12CCC(C)C1C2 | S=C1NCC2CN12 | 154.238 | 44.8517 | 0.505 | 1 | 1 | 20 | 15.04 |
N=CNC1=NSC(=C1)C#C | C#Cc1cc(NC=N)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 151.194 | 42.4554 | 1.14337 | 3 | 2 | 15 | 48.77 |
O=CC=C1CC=CS1(=O)=O | O=CC=C1CC=CS1(=O)=O | true | CCCC1CCCC1(C)C | C=C1CC=CS1(=O)=O | 158.178 | 36.8238 | 0.4014 | 3 | 0 | 16 | 51.21 |
NNS(=O)(=O)CC(=C)C#C | C#CC(=C)CS(=O)(=O)NN | false | CCC(C)CC(C)(C)CC | 160.198 | 39.0829 | -1.0311 | 3 | 2 | 18 | 72.19 | |
CN1N=CCCCS1(=O)=O | CN1N=CCCCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CCCC=NN1 | 162.214 | 39.2758 | 0.0276 | 3 | 0 | 20 | 49.74 |
CNCCC1=CC(N)=CS1 | CNCCc1cc(N)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 156.254 | 46.3621 | 1.0922 | 3 | 2 | 22 | 38.05 |
CCCC1=C(NC)C=CS1 | CCCc1sccc1NC | false | CCCC1CCCC1CC | c1ccsc1 | 155.266 | 47.8607 | 2.7423 | 2 | 1 | 23 | 12.03 |
O=CCC=CC1=CC=NS1 | O=CCC=Cc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 153.206 | 41.829 | 1.7453 | 3 | 0 | 17 | 29.96 |
OCCC1=CSC(CO)=C1 | OCCc1csc(CO)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 158.222 | 41.0316 | 0.7752 | 3 | 2 | 20 | 40.46 |
CNN1SC=C2CON=C12 | CNN1SC=C2CON=C21 | false | CCC1CCC2CCCC12 | C1=C2CON=C2NS1 | 157.198 | 39.9597 | 0.3122 | 5 | 1 | 17 | 36.86 |
CS(=O)(=O)NCCCCN | CS(=O)(=O)NCCCCN | true | CCCCCCC(C)(C)C | 166.246 | 41.1349 | -0.7255 | 3 | 2 | 24 | 72.19 | |
C1NC2C1OC1=C2SC=N1 | c1nc2c(s1)C1NCC1O2 | false | C1CC2CC3CCC3C2C1 | c1nc2c(s1)C1NCC1O2 | 154.194 | 37.2737 | 0.5484 | 4 | 1 | 16 | 34.15 |
OC=CC1=C(SC=N1)C=C | C=Cc1scnc1C=CO | false | CCCC1CCCC1CC | c1cscn1 | 153.206 | 43.8678 | 2.3148 | 3 | 1 | 17 | 33.12 |
CC1=C(N)SC2=C1C=NO2 | Cc1c(N)sc2oncc12 | false | CC1CC2CCCC2C1C | c1cc2cnoc2s1 | 154.194 | 41.0354 | 1.77992 | 4 | 1 | 16 | 52.05 |
CCC1=C(C)C=C(S1)C=O | CCc1sc(C=O)cc1C | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 154.234 | 43.8215 | 2.43142 | 2 | 0 | 20 | 17.07 |
C1CN=C2SNC=C2C=C1 | C1=CC2=CNSC2=NCC1 | false | C1CCC2CCCC2CC1 | C1=CC2=CNSC2=NCC1 | 152.222 | 44.8687 | 1.4801 | 3 | 1 | 18 | 24.39 |
CC(NCCO)S(N)(=O)=O | CC(NCCO)S(N)(=O)=O | true | CCCCC(C)C(C)(C)C | 168.218 | 37.6577 | -1.7972 | 4 | 3 | 22 | 92.42 | |
CC1=CC2=C(C1)C(Cl)=CN2 | CC1=Cc2[nH]cc(Cl)c2C1 | false | CC1CC2CCC(C)C2C1 | C1=Cc2[nH]ccc2C1 | 153.612 | 43.1577 | 2.6275 | 0 | 1 | 18 | 15.79 |
C1CN1C1=C2NCC2=CS1 | c1sc(N2CC2)c2c1CN2 | false | C1CC1C1CCC2CCC21 | c1sc(N2CC2)c2c1CN2 | 152.222 | 43.8587 | 1.4936 | 3 | 1 | 18 | 15.04 |
NC(C=C)C1=C(O)C=CS1 | C=CC(N)c1sccc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 155.222 | 43.1092 | 1.6395 | 3 | 2 | 19 | 46.25 |
NC=CS(=O)(=O)C=CC=O | NC=CS(=O)(=O)C=CC=O | true | CCCCC(C)(C)CCC | 161.182 | 37.4512 | -0.4563 | 4 | 1 | 17 | 77.23 | |
O=C(CC1=NSC=C1)C#N | N#CC(=O)Cc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 152.178 | 36.438 | 0.77828 | 4 | 0 | 14 | 53.75 |
CC=CCC1=NSC=C1C | CC=CCc1nscc1C | false | CCCCC1CCCC1C | c1cnsc1 | 153.25 | 45.369 | 2.57012 | 2 | 0 | 21 | 12.89 |
ClC1=CSC(OCC=C)=C1 | C=CCOc1cc(Cl)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 174.652 | 45.021 | 2.9663 | 2 | 0 | 17 | 9.23 |
O=C1NC(=CS1)C1CCO1 | O=c1[nH]c(C2CCO2)cs1 | false | CC1CCC(C2CCC2)C1 | O=c1[nH]c(C2CCO2)cs1 | 157.194 | 38.2497 | 0.8978 | 3 | 1 | 17 | 42.09 |
CNC(=S)NC1=NCCC1 | CNC(=S)NC1=NCCC1 | true | CCC(C)CC1CCCC1 | C1=NCCC1 | 157.242 | 46.3294 | 0.2726 | 2 | 2 | 21 | 36.42 |
NN1C2(CC2)C=CS1(=O)=O | NN1C2(C=CS1(=O)=O)CC2 | false | CC1C(C)(C)CCC12CC2 | O=S1(=O)C=CC2(CC2)N1 | 160.198 | 36.0512 | -0.4482 | 3 | 1 | 18 | 63.4 |
CC#CS(=O)(=O)OC(C)C | CC#CS(=O)(=O)OC(C)C | true | CCCC(C)(C)CC(C)C | 162.21 | 38.5908 | 0.722 | 3 | 0 | 20 | 43.37 | |
CN1NC=NC2=CSC=C12 | CN1NC=Nc2cscc21 | false | CC1CCCC2CCCC12 | C1=Nc2cscc2NN1 | 153.21 | 44.0097 | 1.3623 | 4 | 1 | 17 | 27.63 |
CC1NC2=C(SN=C2)C1=C | C=C1c2sncc2NC1C | false | CC1CC2CCCC2C1C | C=C1CNc2cnsc21 | 152.222 | 44.2327 | 1.9703 | 3 | 1 | 18 | 24.92 |
CC1C=CC2(CN2)S1(=O)=O | CC1C=CC2(CN2)S1(=O)=O | true | CC1CCC2(CC2)C1(C)C | O=S1(=O)CC=CC12CN2 | 159.21 | 38.2555 | -0.341 | 3 | 1 | 19 | 56.08 |
NC1=CN=C(CC2CN2)S1 | Nc1cnc(CC2CN2)s1 | false | CC1CCC(CC2CC2)C1 | c1csc(CC2CN2)n1 | 155.226 | 42.0211 | 0.2396 | 4 | 2 | 19 | 60.85 |
O=CC1N2CC(C2)S1(=O)=O | O=CC1N2CC(C2)S1(=O)=O | true | CCC1C2CC(C2)C1(C)C | O=S1(=O)CN2CC1C2 | 161.182 | 34.1328 | -1.376 | 4 | 0 | 17 | 54.45 |
NC(C#C)C1=CC(Cl)=CN1 | C#CC(N)c1cc(Cl)c[nH]1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 154.6 | 41.5641 | 1.3011 | 1 | 2 | 17 | 41.81 |
C=CCNC(=S)NCC#N | C=CCNC(=S)NCC#N | true | CCCCC(C)CCCC | 155.226 | 44.4134 | 0.16008 | 2 | 2 | 19 | 47.85 | |
CNS(=O)(=O)CCN(C)C | CNS(=O)(=O)CCN(C)C | true | CCC(C)(C)CCC(C)C | 166.246 | 41.4005 | -0.9028 | 3 | 1 | 24 | 49.41 | |
C=C1OC(=C)C2=C1SN=N2 | C=c1oc(=C)c2snnc12 | false | CC1CC(C)C2CCCC12 | C=c1oc(=C)c2snnc12 | 152.178 | 39.975 | 0.1049 | 4 | 0 | 14 | 38.92 |
CON1CCC(=C)S1(=O)=O | C=C1CCN(OC)S1(=O)=O | false | CCC1CCC(C)C1(C)C | C=C1CCNS1(=O)=O | 163.198 | 36.3918 | 0.097 | 3 | 0 | 19 | 46.61 |
CC12CC(=O)S(=O)(=O)C1N2 | CC12CC(=O)S(=O)(=O)C1N2 | true | CC1CC2(C)CC2C1(C)C | O=C1CC2NC2S1(=O)=O | 161.182 | 33.8725 | -0.9805 | 4 | 1 | 17 | 73.15 |
CCOC(=CC)S(O)(=O)=O | CC=C(OCC)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 166.198 | 36.9316 | 0.772 | 3 | 1 | 20 | 63.6 | |
CC(C=CC#C)S(N)(=O)=O | C#CC=CC(C)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 159.21 | 40.5422 | -0.1472 | 2 | 1 | 19 | 60.16 | |
CCC1CC1(C)S(C)(=O)=O | CCC1CC1(C)S(C)(=O)=O | true | CCC1CC1(C)C(C)(C)C | C1CC1 | 162.254 | 41.6468 | 1.2196 | 2 | 0 | 24 | 34.14 |
OC(CC1=NC=CS1)C#C | C#CC(O)Cc1nccs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 153.206 | 40.6578 | 0.6797 | 3 | 1 | 17 | 33.12 |
COC1=NS(=O)(=O)NC1=C | C=C1NS(=O)(=O)N=C1OC | false | CCC1CC(C)(C)CC1C | C=C1C=NS(=O)(=O)N1 | 162.17 | 35.6395 | -0.607 | 3 | 1 | 16 | 67.76 |
OCC1=C(NC=N)C=CS1 | N=CNc1ccsc1CO | false | CCCC1CCCC1CC | c1ccsc1 | 156.21 | 42.6482 | 1.25937 | 3 | 3 | 18 | 56.11 |
CC1CN(C)C(=S)N1C=O | CC1CN(C)C(=S)N1C=O | true | CCC1C(C)CC(C)C1C | S=C1NCCN1 | 158.226 | 42.593 | 0.0636 | 2 | 0 | 20 | 23.55 |
CC=CC1=CC=C(Cl)C=C1 | CC=Cc1ccc(Cl)cc1 | false | CCCC1CCC(C)CC1 | c1ccccc1 | 152.624 | 46.16 | 3.3731 | 0 | 0 | 19 | 0 |
NCC=C1CONC(=S)N1 | NCC=C1CONC(=S)N1 | true | CCCC1CCCC(C)C1 | C=C1CONC(=S)N1 | 159.214 | 41.9588 | -0.7617 | 3 | 3 | 19 | 59.31 |
ClC1=CC=CC2=C1ON=C2 | Clc1cccc2cnoc12 | false | CC1CCCC2CCCC12 | c1ccc2oncc2c1 | 153.568 | 39.019 | 2.4812 | 2 | 0 | 14 | 26.03 |
CCC(N)S(=O)(=O)N1CC1 | CCC(N)S(=O)(=O)N1CC1 | true | CCC(C)C(C)(C)C1CC1 | C1CN1 | 164.23 | 38.7592 | -0.6734 | 3 | 1 | 22 | 63.17 |
OC12CC1OCCS2(=O)=O | O=S1(=O)CCOC2CC21O | false | CC1(C)CCCC2CC21C | O=S1(=O)CCOC2CC21 | 164.182 | 33.0936 | -1.1077 | 4 | 1 | 18 | 63.6 |
O=S1(=O)CC2=NC=CN2N1 | O=S1(=O)Cc2nccn2N1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)Cc2nccn2N1 | 159.17 | 34.2115 | -0.73 | 4 | 1 | 15 | 63.99 |
CCOCC(=N)NC(N)=S | CCOCC(=N)NC(N)=S | true | CCCCC(C)CC(C)C | 161.23 | 44.1408 | -0.16663 | 3 | 3 | 21 | 71.13 | |
OCC(=N)NC(=S)NC=C | C=CNC(=S)NC(=N)CO | false | CCCC(C)CC(C)CC | 159.214 | 43.8789 | -0.43643 | 3 | 4 | 19 | 68.14 | |
CC1(NC2=NSN=C12)C=O | CC1(C=O)Nc2nsnc21 | false | CCC1(C)CC2CCCC21 | C1Nc2nsnc21 | 155.182 | 36.9477 | 0.3777 | 5 | 1 | 15 | 54.88 |
C=C(C#C)C1=NNC(=O)S1 | C#CC(=C)c1n[nH]c(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ncs1 | 152.178 | 40.6017 | 0.4778 | 3 | 1 | 14 | 45.75 |
CCC(=O)NS(=O)(=O)C#C | C#CS(=O)(=O)NC(=O)CC | false | CCC(C)CC(C)(C)CC | 161.182 | 36.1865 | -0.5669 | 3 | 1 | 17 | 63.24 | |
NC1C2OC3=C(N=CS3)C12 | NC1C2Oc3scnc3C12 | false | CC1C2CC3CCCC3C12 | c1nc2c(s1)OC1CC21 | 154.194 | 37.2464 | 0.3286 | 4 | 1 | 16 | 48.14 |
NC(=S)N1N=CCC11CC1 | NC(=S)N1N=CCC12CC2 | false | CC(C)C1CCCC12CC2 | C1=NNC2(C1)CC2 | 155.226 | 43.6984 | 0.4541 | 2 | 1 | 19 | 41.62 |
C=CC1=NCS(=O)(=O)ON1 | C=CC1=NCS(=O)(=O)ON1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)CN=CNO1 | 162.17 | 35.6395 | -0.607 | 5 | 1 | 16 | 67.76 |
O=S1(=O)CC2CC2(N1)C#C | C#CC12CC1CS(=O)(=O)N2 | false | CCC12CC1CC(C)(C)C2 | O=S1(=O)CC2CC2N1 | 157.194 | 36.5935 | -0.6887 | 2 | 1 | 17 | 46.17 |
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