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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=NN(N)C(CO)=C1Cl | Cc1nn(N)c(CO)c1Cl | false | CCC1C(C)CC(C)C1C | c1cn[nH]c1 | 161.592 | 38.0472 | 0.05102 | 4 | 2 | 18 | 64.07 |
CNCC1=C(N)C(N)=CS1 | CNCc1scc(N)c1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 157.242 | 45.9075 | 0.6319 | 4 | 3 | 21 | 64.07 |
C=C1CC2OCC2S1(=O)=O | C=C1CC2OCC2S1(=O)=O | true | CC1CC2CCC2C1(C)C | C=C1CC2OCC2S1(=O)=O | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 43.37 |
CCC(=C)NC(=S)NNC | C=C(CC)NC(=S)NNC | false | CCCC(C)CC(C)CC | 159.258 | 47.3601 | 0.5086 | 2 | 3 | 23 | 36.09 | |
O=C1CC2=C(CN1)SC=C2 | O=C1Cc2ccsc2CN1 | false | CC1CCC2CCCC2C1 | O=C1Cc2ccsc2CN1 | 153.206 | 39.8697 | 0.9204 | 2 | 1 | 17 | 29.1 |
C=C1CNC(=S)NC2CC12 | C=C1CNC(=S)NC2CC12 | true | CC1CCC(C)C2CC2C1 | C=C1CNC(=S)NC2CC12 | 154.238 | 44.7714 | 0.4088 | 1 | 2 | 20 | 24.06 |
CC1COS(=O)(=O)C(C)O1 | CC1COS(=O)(=O)C(C)O1 | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)COCCO1 | 166.198 | 34.8808 | 0.0975 | 4 | 0 | 20 | 52.6 |
CC(C#N)C1CNC(=S)N1 | CC(C#N)C1CNC(=S)N1 | true | CCC(C)C1CCC(C)C1 | S=C1NCCN1 | 155.226 | 42.3014 | -0.00762 | 2 | 2 | 19 | 47.85 |
OC1=CN=C(S1)C(=O)C=C | C=CC(=O)c1ncc(O)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 155.178 | 38.3063 | 1.2174 | 4 | 1 | 15 | 50.19 |
CCCC(NC(N)=S)C=O | CCCC(C=O)NC(N)=S | false | CCCC(CC)CC(C)C | 160.242 | 44.6811 | 0.1872 | 2 | 2 | 22 | 55.12 | |
NS(=O)(=O)C=C1C=CC=C1 | NS(=O)(=O)C=C1C=CC=C1 | true | CC(C)(C)CC1CCCC1 | C=C1C=CC=C1 | 157.194 | 39.4702 | 0.2848 | 2 | 1 | 17 | 60.16 |
NC(=O)C1=C(SC=C1)C=O | NC(=O)c1ccsc1C=O | false | CCC1CCCC1C(C)C | c1ccsc1 | 155.178 | 38.2244 | 0.6595 | 3 | 1 | 15 | 60.16 |
CN1CC(=C)N(N)S1(=O)=O | C=C1CN(C)S(=O)(=O)N1N | false | CC1CC(C)C(C)(C)C1C | C=C1CNS(=O)(=O)N1 | 163.202 | 36.7162 | -1.134 | 3 | 1 | 19 | 66.64 |
CC(=O)NC1=CC(O)=CS1 | CC(=O)Nc1cc(O)cs1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 157.194 | 40.2875 | 1.4121 | 3 | 2 | 17 | 49.33 |
CCC1(O)CS(=O)(=O)C=C1 | CCC1(O)C=CS(=O)(=O)C1 | false | CCC1(C)CCC(C)(C)C1 | O=S1(=O)C=CCC1 | 162.21 | 38.1676 | 0.0696 | 3 | 1 | 20 | 54.37 |
O=C1CC2CN2S(=O)(=O)C1 | O=C1CC2CN2S(=O)(=O)C1 | true | CC1CC2CC2C(C)(C)C1 | O=C1CC2CN2S(=O)(=O)C1 | 161.182 | 33.9048 | -1.0268 | 3 | 0 | 17 | 54.22 |
CC1OS(=O)(=O)CN=C1N | CC1OS(=O)(=O)CN=C1N | true | CC1CCC(C)(C)CC1C | O=S1(=O)CN=CCO1 | 164.186 | 35.9562 | -0.9504 | 5 | 1 | 18 | 81.75 |
CC1NC(C)C1S(O)(=O)=O | CC1NC(C)C1S(=O)(=O)O | false | CC1CC(C)C1C(C)(C)C | C1CNC1 | 165.214 | 37.3963 | -0.377 | 3 | 2 | 21 | 66.4 |
CN1C=NN2CC2S1(=O)=O | CN1C=NN2CC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=S1(=O)NC=NN2CC21 | 161.186 | 35.6688 | -1.1534 | 4 | 0 | 17 | 52.75 |
CC(N)C1CNC(=S)NC1 | CC(N)C1CNC(=S)NC1 | true | CC1CCC(C(C)C)CC1 | S=C1NCCCN1 | 159.258 | 45.7428 | -0.5725 | 2 | 3 | 23 | 50.08 |
CC1CC(C1)C1=CSN=C1 | CC1CC(c2cnsc2)C1 | false | CC1CC(C2CCCC2)C1 | c1nscc1C1CCC1 | 153.25 | 43.253 | 2.6566 | 2 | 0 | 21 | 12.89 |
O=C1NC(CC2CC2)=CS1 | O=c1[nH]c(CC2CC2)cs1 | false | CC1CCC(CC2CC2)C1 | O=c1[nH]c(CC2CC2)cs1 | 155.222 | 41.3677 | 1.3889 | 2 | 1 | 19 | 32.86 |
CC12CC1S(=O)(=O)C(=C)O2 | C=C1OC2(C)CC2S1(=O)=O | false | CC1CC2(C)CC2C1(C)C | C=C1OC2CC2S1(=O)=O | 160.194 | 35.9548 | 0.4336 | 3 | 0 | 18 | 43.37 |
CNC1CC2=C(C1)C=CS2 | CNC1Cc2ccsc2C1 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)CCC2 | 153.25 | 44.5747 | 1.4347 | 2 | 1 | 21 | 12.03 |
ON1C=CC2CN2S1(=O)=O | O=S1(=O)N(O)C=CC2CN21 | false | CC1CCC2CC2C1(C)C | O=S1(=O)NC=CC2CN21 | 162.17 | 32.1793 | -0.8661 | 3 | 1 | 16 | 60.62 |
C=CS(=O)(=O)NC=NC=N | C=CS(=O)(=O)NC=NC=N | true | CCCCCC(C)(C)CC | 161.186 | 39.5282 | -0.31533 | 3 | 2 | 17 | 82.38 | |
C=C1CCC2=NSC(=N)N12 | C=C1CCc2nsc(=N)n21 | false | CC1CCC2CCC(C)C12 | C=C1CCc2nsc(=N)n21 | 153.21 | 39.6097 | 0.84097 | 4 | 1 | 17 | 41.67 |
CC1=NC2=C(SC=C2)N1O | Cc1nc2ccsc2n1O | false | CC1CC2CCCC2C1C | c1nc2ccsc2[nH]1 | 154.194 | 39.5315 | 1.64352 | 4 | 1 | 16 | 38.05 |
CC#CC(C)=CS(O)(=O)=O | CC#CC(C)=CS(=O)(=O)O | false | CCCC(C)CC(C)(C)C | 160.194 | 38.7556 | 0.8013 | 2 | 1 | 18 | 54.37 | |
OC1CC1C1OCS1(=O)=O | O=S1(=O)COC1C1CC1O | false | CC1CC1C1CCC1(C)C | O=S1(=O)COC1C1CC1 | 164.182 | 32.7736 | -0.9042 | 4 | 1 | 18 | 63.6 |
C=C1C2CC2C2=C1SN=N2 | C=C1c2snnc2C2CC12 | false | CC1C2CCCC2C2CC12 | C=C1c2snnc2C2CC12 | 150.206 | 39.791 | 1.6684 | 3 | 0 | 16 | 25.78 |
C=COC(=O)C1=CSN=C1 | C=COC(=O)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 155.178 | 37.7265 | 1.4434 | 4 | 0 | 15 | 39.19 |
CC1=C2C(O)CCC2=NS1 | Cc1snc2c1C(O)CC2 | false | CC1CCC2CCC(C)C12 | c1snc2c1CCC2 | 155.222 | 40.1318 | 1.43112 | 3 | 1 | 19 | 33.12 |
COC1C(C)C(C)S1(=O)=O | COC1C(C)C(C)S1(=O)=O | true | CCC1C(C)C(C)C1(C)C | O=S1(=O)CCC1 | 164.226 | 38.3428 | 0.4119 | 3 | 0 | 22 | 43.37 |
CCOCC1=C(N)N=NS1 | CCOCc1snnc1N | false | CCCCC1CCCC1C | c1csnn1 | 159.214 | 39.6514 | 0.6568 | 5 | 1 | 19 | 61.03 |
COC1=COS(=O)(=O)C1C | COC1=COS(=O)(=O)C1C | true | CCC1CCC(C)(C)C1C | O=S1(=O)CC=CO1 | 164.182 | 34.5588 | 0.2227 | 4 | 0 | 18 | 52.6 |
CC1=C2SC=C(Cl)C2=CS1 | Cc1scc2c(Cl)csc12 | false | CC1CCC2C(C)CCC12 | c1cc2cscc2s1 | 188.704 | 49.449 | 3.92462 | 2 | 0 | 15 | 0 |
NC1CC1C1=NSC(O)=C1 | NC1CC1c1cc(O)sn1 | false | CC1CCC(C2CC2C)C1 | c1cc(C2CC2)ns1 | 156.21 | 39.1122 | 0.6633 | 4 | 2 | 18 | 59.14 |
CC1=C(N)OC(CO)=C1Cl | Cc1c(N)oc(CO)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccoc1 | 161.588 | 38.7902 | 1.31592 | 3 | 2 | 18 | 59.39 |
CC(CN)=C(C)S(O)(=O)=O | CC(CN)=C(C)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 165.214 | 38.977 | 0.1268 | 3 | 2 | 21 | 80.39 | |
C=C1C2CCC2OS1(=O)=O | C=C1C2CCC2OS1(=O)=O | true | CC1C2CCC2CC1(C)C | C=C1C2CCC2OS1(=O)=O | 160.194 | 35.6568 | 0.6387 | 3 | 0 | 18 | 43.37 |
ClC1=CNC2=C1NCC=C2 | Clc1c[nH]c2c1NCC=C2 | false | CC1CCC2CCCCC12 | C1=Cc2[nH]ccc2NC1 | 154.6 | 43.3264 | 2.1068 | 1 | 2 | 17 | 27.82 |
CC1COS(=O)(=O)N2CC12 | CC1COS(=O)(=O)N2CC12 | true | CC1CCC(C)(C)C2CC12 | O=S1(=O)OCCC2CN21 | 163.198 | 34.5298 | -0.4183 | 3 | 0 | 19 | 46.38 |
C=CS(=O)(=O)N(C=O)N=C | C=CS(=O)(=O)N(C=O)N=C | true | CCC(CC)C(C)(C)CC | 162.17 | 36.5688 | -0.4663 | 4 | 0 | 16 | 66.81 | |
CC=CCNC1=CN=CS1 | CC=CCNc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 154.238 | 45.4177 | 2.1311 | 3 | 1 | 20 | 24.92 |
N=C1NN=C(S1)C=CC#N | N#CC=Cc1n[nH]c(=N)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ncs1 | 152.182 | 36.9664 | 0.48745 | 4 | 2 | 14 | 76.32 |
NC1=NC2=C(CCCO2)S1 | Nc1nc2c(s1)CCCO2 | false | CC1CC2CCCCC2C1 | c1nc2c(s1)CCCO2 | 156.21 | 40.3424 | 1.0503 | 4 | 1 | 18 | 48.14 |
O=S1(=O)CN2CCC(C2)O1 | O=S1(=O)CN2CCC(C2)O1 | true | CC1(C)CC2CCC(C2)C1 | O=S1(=O)CN2CCC(C2)O1 | 163.198 | 34.8498 | -0.6218 | 4 | 0 | 19 | 46.61 |
CCC=C(C)NC(=S)NC | CCC=C(C)NC(=S)NC | true | CCCC(C)CC(C)CC | 158.27 | 48.8414 | 1.3941 | 1 | 2 | 24 | 24.06 | |
CCN=C1ONC(C)=C1Cl | CCN=c1o[nH]c(C)c1Cl | false | CCCC1CCC(C)C1C | N=c1cc[nH]o1 | 160.604 | 38.9097 | 1.49012 | 2 | 1 | 19 | 41.29 |
CN(C)C1=CC(O)=C(C)S1 | Cc1sc(N(C)C)cc1O | false | CC(C)C1CC(C)C(C)C1 | c1ccsc1 | 157.238 | 45.0478 | 1.82812 | 3 | 1 | 21 | 23.47 |
CCC(C)(C=C)S(C)(=O)=O | C=CC(C)(CC)S(C)(=O)=O | false | CCC(C)(CC)C(C)(C)C | 162.254 | 43.7368 | 1.3857 | 2 | 0 | 24 | 34.14 | |
O=S1(=O)NC2C(N1)C2C#C | C#CC1C2NS(=O)(=O)NC12 | false | CCC1C2CC(C)(C)CC12 | O=S1(=O)NC2CC2N1 | 158.182 | 35.0902 | -1.5758 | 2 | 2 | 16 | 58.2 |
CC(C)(CN)NS(N)(=O)=O | CC(C)(CN)NS(N)(=O)=O | true | CCC(C)(C)CC(C)(C)C | 167.234 | 39.3763 | -1.4832 | 3 | 3 | 23 | 98.21 | |
CC1C(N)C2=CSC(=N)N12 | CC1C(N)c2csc(=N)n21 | false | CC1CCC2C(C)C(C)C12 | N=c1scc2n1CC2 | 155.226 | 39.8031 | 0.60347 | 4 | 2 | 19 | 54.8 |
CC1=C(SC=C1)C=CNN | Cc1ccsc1C=CNN | false | CCCCC1CCCC1C | c1ccsc1 | 154.238 | 45.4131 | 1.49052 | 3 | 2 | 20 | 38.05 |
CC#CC1=C(O)SC(=O)N1 | CC#Cc1[nH]c(=O)sc1O | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 155.178 | 39.1565 | 0.5134 | 3 | 2 | 15 | 53.09 |
O=C(C#C)N1CCS1(=O)=O | C#CC(=O)N1CCS1(=O)=O | false | CCC(C)C1CCC1(C)C | O=S1(=O)CCN1 | 159.166 | 34.3328 | -1.2084 | 3 | 0 | 15 | 54.45 |
NCC1=NSC(CCO)=N1 | NCc1nsc(CCO)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 159.214 | 38.5902 | -0.4684 | 5 | 2 | 19 | 72.03 |
COC(CN)C1=CSC=N1 | COC(CN)c1cscn1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 158.226 | 40.9184 | 0.7893 | 4 | 1 | 20 | 48.14 |
CC1=CCC2=C(O)SC=C12 | CC1=CCc2c1csc2O | false | CC1CCC2C(C)CCC12 | C1=Cc2cscc2C1 | 152.218 | 43.3388 | 2.4131 | 2 | 1 | 18 | 20.23 |
C(OC1=NC=CS1)C1CO1 | c1csc(OCC2CO2)n1 | false | C1CCC(CCC2CC2)C1 | c1csc(OCC2CO2)n1 | 157.194 | 37.349 | 0.9207 | 4 | 0 | 17 | 34.65 |
O=S1(=O)CC2(N1)C=NN=C2 | O=S1(=O)CC2(C=NN=C2)N1 | false | CC1(C)CC2(CCCC2)C1 | O=S1(=O)CC2(C=NN=C2)N1 | 159.17 | 36.6375 | -1.2716 | 4 | 1 | 15 | 70.89 |
CC1=C(C)C(=NS1)C(N)=N | Cc1snc(C(=N)N)c1C | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 155.226 | 42.6041 | 1.04401 | 3 | 2 | 19 | 62.76 |
CC(C=C)C1=CSC(C)=C1 | C=CC(C)c1csc(C)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 152.262 | 47.668 | 3.34602 | 1 | 0 | 22 | 0 |
CC12OC(CS1(=O)=O)C2=O | CC12OC(CS1(=O)=O)C2=O | true | CC1C2CC(C)(C)C1(C)C2 | O=C1C2CS(=O)(=O)C1O2 | 162.166 | 32.0718 | -0.9011 | 4 | 0 | 16 | 60.44 |
CC1(C)COS(=O)(=O)C1=C | C=C1C(C)(C)COS1(=O)=O | false | CC1C(C)(C)CCC1(C)C | C=C1CCOS1(=O)=O | 162.21 | 37.7928 | 0.8863 | 3 | 0 | 20 | 43.37 |
ON=C1NSC(=N1)C1CC1 | ON=c1nc(C2CC2)s[nH]1 | false | CCC1CCC(C2CC2)C1 | N=c1nc(C2CC2)s[nH]1 | 157.198 | 35.7892 | 0.6385 | 4 | 2 | 17 | 61.27 |
ON1CCCCCNC1=S | ON1CCCCCNC1=S | true | CC1CCCCCCC1C | S=C1NCCCCCN1 | 160.242 | 42.9442 | 0.736 | 2 | 2 | 22 | 35.5 |
CC1=CSN=C1NC(N)=O | Cc1csnc1NC(N)=O | false | CC(C)CC1CCCC1C | c1cnsc1 | 157.198 | 40.0571 | 0.94212 | 3 | 2 | 17 | 68.01 |
O=S1(=O)NNC2CC(C2)O1 | O=S1(=O)NNC2CC(C2)O1 | true | CC1(C)CCC2CC(C2)C1 | O=S1(=O)NNC2CC(C2)O1 | 164.186 | 33.0862 | -1.1134 | 4 | 2 | 18 | 67.43 |
CN1C(N)=NC2=C1SC=C2 | Cn1c(N)nc2ccsc21 | false | CC1CC2CCCC2C1C | c1nc2ccsc2[nH]1 | 153.21 | 43.0034 | 1.217 | 4 | 1 | 17 | 43.84 |
CC1C2CS(=O)(=O)C(=N)N12 | CC1C2CS(=O)(=O)C(=N)N12 | true | CC1C2CC(C)(C)C(C)C12 | N=C1N2CC2CS1(=O)=O | 160.198 | 36.6025 | -0.57773 | 3 | 1 | 18 | 61 |
CC1=C(N)C(CC#C)=NS1 | C#CCc1nsc(C)c1N | false | CCCC1CCC(C)C1C | c1cnsc1 | 152.222 | 43.8004 | 1.20942 | 3 | 1 | 18 | 38.91 |
OC1C(=C)CC2=NSC=C12 | C=C1Cc2nscc2C1O | false | CC1CC2CCCC2C1C | C=C1Cc2csnc2C1 | 153.206 | 39.9178 | 1.2888 | 3 | 1 | 17 | 33.12 |
CN=CN(N=C)S(C)(=O)=O | C=NN(C=NC)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 163.202 | 40.6478 | -0.4783 | 4 | 0 | 19 | 62.1 | |
CCS(=O)(=O)C1=CC=CS1 | CCS(=O)(=O)c1cccs1 | false | CCC(C)(C)C1CCCC1 | c1ccsc1 | 176.262 | 42.0458 | 1.5417 | 3 | 0 | 18 | 34.14 |
CC1(CS(=O)(=O)C1O)C=C | C=CC1(C)CS(=O)(=O)C1O | false | CCC1(C)CC(C)(C)C1C | O=S1(=O)CCC1 | 162.21 | 38.0976 | -0.0745 | 3 | 1 | 20 | 54.37 |
O1C=C(C=N1)C1=CSC=C1 | c1cc(-c2cnoc2)cs1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2cnoc2)cs1 | 151.19 | 39.816 | 2.4031 | 3 | 0 | 15 | 26.03 |
CC(N)C1CONC(=S)N1 | CC(N)C1CONC(=S)N1 | true | CC1CCCC(C(C)C)C1 | S=C1NCCON1 | 161.23 | 42.2588 | -0.8885 | 3 | 3 | 21 | 59.31 |
CNCC1CNS(=O)(=O)O1 | CNCC1CNS(=O)(=O)O1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)NCCO1 | 166.202 | 35.7222 | -1.561 | 4 | 2 | 20 | 67.43 |
NC1C2CCS(=O)(=O)NC12 | NC1C2CCS(=O)(=O)NC12 | true | CC1C2CCC(C)(C)CC12 | O=S1(=O)CCC2CC2N1 | 162.214 | 36.7929 | -1.3648 | 3 | 2 | 20 | 72.19 |
CCC1NC2CC1S2(=O)=O | CCC1NC2CC1S2(=O)=O | true | CCC1CC2CC1C2(C)C | O=S1(=O)C2CNC1C2 | 161.226 | 38.3275 | -0.1186 | 3 | 1 | 21 | 46.17 |
CCCN1CC1S(N)(=O)=O | CCCN1CC1S(N)(=O)=O | true | CCCC1CC1C(C)(C)C | C1CN1 | 164.23 | 38.7592 | -0.6734 | 3 | 1 | 22 | 63.17 |
CCCC#CS(=O)(=O)C#C | C#CS(=O)(=O)C#CCCC | false | CCCCCC(C)(C)CC | 156.206 | 40.4368 | 0.7529 | 2 | 0 | 18 | 34.14 | |
NCC(OS(N)(=O)=O)C#C | C#CC(CN)OS(N)(=O)=O | false | CCC(CC)CC(C)(C)C | 164.186 | 35.8676 | -1.833 | 4 | 2 | 18 | 95.41 | |
CN1NC2=C(SC=C2)C1=N | Cn1[nH]c2ccsc2c1=N | false | CC1CC2CCCC2C1C | N=c1[nH][nH]c2ccsc12 | 153.21 | 41.0014 | 1.04737 | 3 | 2 | 17 | 44.57 |
CNC1(C)COS(=O)(=O)C1 | CNC1(C)COS(=O)(=O)C1 | true | CCC1(C)CCC(C)(C)C1 | O=S1(=O)CCCO1 | 165.214 | 37.2035 | -0.6755 | 4 | 1 | 21 | 55.4 |
NC1=CC2=C(S1)C(=O)NN2 | Nc1cc2[nH][nH]c(=O)c2s1 | false | CC1CC2CCC(C)C2C1 | O=c1[nH][nH]c2ccsc12 | 155.182 | 41.2088 | 0.4999 | 3 | 3 | 15 | 74.67 |
CCC1=C(N)C(=N)N(O)S1 | CCc1sn(O)c(=N)c1N | false | CCC1CC(C)C(C)C1C | N=c1ccs[nH]1 | 159.214 | 39.1386 | 0.41097 | 5 | 3 | 19 | 75.03 |
CC1(C=O)C=CNS1(=O)=O | CC1(C=O)C=CNS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CC=CN1 | 161.182 | 35.6645 | -0.6093 | 3 | 1 | 17 | 63.24 |
CNC1=C(C=CS1)C(O)=O | CNc1sccc1C(=O)O | false | CCC1CCCC1C(C)C | c1ccsc1 | 157.194 | 40.825 | 1.488 | 3 | 2 | 17 | 49.33 |
CN=C1C=C(C)SN1N=C | C=Nn1sc(C)cc1=NC | false | CCC1CC(C)CC1CC | N=c1ccs[nH]1 | 155.226 | 43.48 | 0.85222 | 4 | 0 | 19 | 29.65 |
COC1=C(SC(C)=N1)C#C | C#Cc1sc(C)nc1OC | false | CCC1CC(C)CC1CC | c1cscn1 | 153.206 | 41.338 | 1.44142 | 3 | 0 | 17 | 22.12 |
OCC(=C)OC1=CSN=C1 | C=C(CO)Oc1cnsc1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 157.194 | 38.9678 | 1.0279 | 4 | 1 | 17 | 42.35 |
CNNC(=S)N(O)CC=C | C=CCN(O)C(=S)NNC | false | CCCC(C)C(C)CCC | 161.23 | 43.4829 | -0.1275 | 3 | 3 | 21 | 47.53 | |
C=C1OCS(=O)(=O)NN=C1 | C=C1C=NNS(=O)(=O)CO1 | false | CC1CCCC(C)(C)CC1 | C=C1C=NNS(=O)(=O)CO1 | 162.17 | 35.6395 | -0.607 | 4 | 1 | 16 | 67.76 |
OC1=C(NCC=C)C=NS1 | C=CCNc1cnsc1O | false | CCCCC1CCCC1C | c1cnsc1 | 156.21 | 42.4655 | 1.4466 | 4 | 2 | 18 | 45.15 |
CC1CCCC2=C1SN=N2 | CC1CCCc2nnsc21 | false | CC1CCCC2CCCC12 | C1CCc2snnc2C1 | 154.238 | 41.262 | 1.9779 | 3 | 0 | 20 | 25.78 |
CC1OS(=O)(=O)C1C(N)=N | CC1OS(=O)(=O)C1C(=N)N | false | CC(C)C1C(C)CC1(C)C | O=S1(=O)CCO1 | 164.186 | 35.1689 | -0.96053 | 4 | 2 | 18 | 93.24 |
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