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(=C(N)N)S(=O)(=O)C=C | C=CS(=O)(=O)C(C)=C(N)N | false | CCC(C)(C)C(C)C(C)C | 162.214 | 40.1916 | -0.3489 | 4 | 2 | 20 | 86.18 | |
CC(C=CS(C)(=O)=O)=NO | CC(C=CS(C)(=O)=O)=NO | true | CCC(C)CCC(C)(C)C | 163.198 | 38.8793 | 0.3948 | 4 | 1 | 19 | 66.73 | |
NCC1CN(C(N)=S)C1=O | NCC1CN(C(N)=S)C1=O | true | CCC1CC(C(C)C)C1C | O=C1CCN1 | 159.214 | 41.0428 | -1.3529 | 3 | 2 | 19 | 72.35 |
NC(=S)N1C2CC1COC2 | NC(=S)N1C2COCC1C2 | false | CC(C)C1C2CCCC1C2 | C1OCC2CC1N2 | 158.226 | 41.6364 | -0.2969 | 2 | 1 | 20 | 38.49 |
NCC1CC2=CSN=C2N1 | NCC1Cc2csnc2N1 | false | CCC1CC2CCCC2C1 | c1snc2c1CCN2 | 155.226 | 42.2831 | 0.4384 | 4 | 2 | 19 | 50.94 |
COC1CC1S(=O)(=O)C=C | C=CS(=O)(=O)C1CC1OC | false | CCC1CC1C(C)(C)CC | C1CC1 | 162.21 | 38.3188 | 0.332 | 3 | 0 | 20 | 43.37 |
CC(C=NNC(N)=S)C#C | C#CC(C)C=NNC(N)=S | false | CCC(C)CCCC(C)C | 155.226 | 46.4101 | 0.0747 | 2 | 2 | 19 | 50.41 | |
CN=CNC(=S)NCCO | CN=CNC(=S)NCCO | true | CCCCC(C)CCCC | 161.23 | 45.2382 | -0.8991 | 3 | 3 | 21 | 56.65 | |
NC1CC2=NSN=C2C=C1 | NC1C=Cc2nsnc2C1 | false | CC1CCC2CCCC2C1 | C1=Cc2nsnc2CC1 | 153.21 | 40.6224 | 0.4347 | 4 | 1 | 17 | 51.8 |
C=COC1=CCCS1(=O)=O | C=COC1=CCCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CCC1 | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
CNC=CS(=O)(=O)NC=C | C=CNS(=O)(=O)C=CNC | false | CCCCC(C)(C)CCC | 162.214 | 40.4522 | -0.2601 | 3 | 2 | 20 | 58.2 | |
N=C1NC2=C(N=CS2)C1=O | N=C1Nc2scnc2C1=O | false | CC1CC2CCCC2C1C | N=C1Nc2scnc2C1=O | 153.166 | 37.7939 | 0.72857 | 4 | 2 | 13 | 65.84 |
OCC1=CC(O)=CC(Cl)=C1 | OCc1cc(O)cc(Cl)c1 | false | CCC1CC(C)CC(C)C1 | c1ccccc1 | 158.584 | 39.0396 | 1.5379 | 2 | 2 | 17 | 40.46 |
CC(C)(C)CCS(C)(=O)=O | CC(C)(C)CCS(C)(=O)=O | true | CC(C)(C)CCC(C)(C)C | 164.27 | 43.7828 | 1.4672 | 2 | 0 | 26 | 34.14 | |
O=S1(=O)NCC(N1)=CC#N | N#CC=C1CNS(=O)(=O)N1 | false | CCCC1CCC(C)(C)C1 | C=C1CNS(=O)(=O)N1 | 159.17 | 33.7542 | -1.16852 | 3 | 2 | 15 | 81.99 |
CCNC1=NSC=C1C#C | C#Cc1csnc1NCC | false | CCCC1CCCC1CC | c1cnsc1 | 152.222 | 44.2127 | 1.5562 | 3 | 1 | 18 | 24.92 |
C=CC1OCC2=C1C=NS2 | C=CC1OCc2sncc21 | false | CCC1CCC2CCCC12 | c1nsc2c1COC2 | 153.206 | 39.841 | 1.9004 | 3 | 0 | 17 | 22.12 |
NCC(CO)C1=CSC=N1 | NCC(CO)c1cscn1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 158.226 | 40.9952 | 0.1777 | 4 | 2 | 20 | 59.14 |
C=C1C=CC2NC2S1(=O)=O | C=C1C=CC2NC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | C=C1C=CC2NC2S1(=O)=O | 157.194 | 37.9115 | -0.2174 | 3 | 1 | 17 | 56.08 |
CC(C)CN(C)C(=S)NO | CC(C)CN(C)C(=S)NO | true | CCC(C)C(C)CC(C)C | 162.258 | 44.9882 | 0.8379 | 2 | 2 | 24 | 35.5 | |
OC(C#C)C1CNS1(=O)=O | C#CC(O)C1CNS1(=O)=O | false | CCC(C)C1CCC1(C)C | O=S1(=O)CCN1 | 161.182 | 35.5503 | -1.7179 | 3 | 2 | 17 | 66.4 |
NC(=S)N1C2CNC(=O)C12 | NC(=S)N1C2CNC(=O)C21 | false | CC(C)C1C2CCC(C)C21 | O=C1NCC2NC12 | 157.198 | 39.2101 | -1.5874 | 2 | 2 | 17 | 58.13 |
CC1=C(C=C(O)S1)[N+]([O-])=O | Cc1sc(O)cc1[N+](=O)[O-] | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 159.166 | 37.3752 | 1.67032 | 4 | 1 | 15 | 63.37 |
NN1SC(=O)C(=C1)C1CC1 | Nn1cc(C2CC2)c(=O)s1 | false | CC1CC(C)C(C2CC2)C1 | O=c1s[nH]cc1C1CC1 | 156.21 | 40.7044 | 0.501 | 4 | 1 | 18 | 48.02 |
CS(=O)(=O)C=CCCC=O | CS(=O)(=O)C=CCCC=O | true | CCCCCCC(C)(C)C | 162.21 | 39.2818 | 0.5238 | 3 | 0 | 20 | 51.21 | |
O=CC=COC1=NSC=C1 | O=CC=COc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.178 | 37.946 | 1.2345 | 4 | 0 | 15 | 39.19 |
CC(C)OC1=NC=C(N)S1 | CC(C)Oc1ncc(N)s1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 158.226 | 42.2904 | 1.5125 | 4 | 1 | 20 | 48.14 |
COCC1=CSN=C1C#C | C#Cc1nscc1COC | false | CCCC1CCCC1CC | c1cnsc1 | 153.206 | 40.762 | 1.2708 | 3 | 0 | 17 | 22.12 |
CN1C=C(Cl)C(CC#N)=N1 | Cn1cc(Cl)c(CC#N)n1 | false | CCCC1CC(C)CC1C | c1cn[nH]c1 | 155.588 | 37.535 | 1.13958 | 3 | 0 | 16 | 41.61 |
CC1=CC(O)S(=O)(=O)CC1 | CC1=CC(O)S(=O)(=O)CC1 | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)CC=CCC1 | 162.21 | 38.1676 | 0.0696 | 3 | 1 | 20 | 54.37 |
CC12COCC1NC(=S)N2 | CC12COCC1NC(=S)N2 | true | CC1CC2CCCC2(C)C1 | S=C1NC2COCC2N1 | 158.226 | 41.8814 | -0.3784 | 2 | 2 | 20 | 33.29 |
CCC1=C(C=C(C)S1)C#C | C#Cc1cc(C)sc1CC | false | CCC1CC(C)CC1CC | c1ccsc1 | 150.246 | 46.369 | 2.60022 | 1 | 0 | 20 | 0 |
CN(C)CC1=CSC(C)=C1 | Cc1cc(CN(C)C)cs1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 155.266 | 46.447 | 2.11812 | 2 | 0 | 23 | 3.24 |
CC1=CSC(=C1)C(N)C=C | C=CC(N)c1cc(C)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 153.25 | 46.1814 | 2.24232 | 2 | 1 | 21 | 26.02 |
C=C(CC1=NN=CS1)C#C | C#CC(=C)Cc1nncs1 | false | CCC(C)CC1CCCC1 | c1nncs1 | 150.206 | 41.586 | 1.27 | 3 | 0 | 16 | 25.78 |
OCCC=CC1=NC=NS1 | OCCC=Cc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 156.21 | 40.6458 | 0.9337 | 4 | 1 | 18 | 46.01 |
NC1CC1C1=C(Cl)C=CN1 | NC1CC1c1[nH]ccc1Cl | false | CC1CCCC1C1CC1C | c1c[nH]c(C2CC2)c1 | 156.616 | 41.1361 | 1.4827 | 1 | 2 | 19 | 41.81 |
CN1C=C(Cl)C(=C1)C(O)=O | Cn1cc(Cl)c(C(=O)O)c1 | false | CC1CC(C)C(C(C)C)C1 | c1cc[nH]c1 | 159.572 | 37.3823 | 1.3767 | 2 | 1 | 16 | 42.23 |
CCCN1SC(=O)C(C)=N1 | CCCn1nc(C)c(=O)s1 | false | CCCC1CC(C)C(C)C1 | O=c1cn[nH]s1 | 158.226 | 41.402 | 1.02322 | 4 | 0 | 20 | 34.89 |
CC(C)C1=C(C)SC(=O)S1 | Cc1sc(=O)sc1C(C)C | false | CC1CC(C)C(C(C)C)C1 | O=c1sccs1 | 174.29 | 47.292 | 2.60162 | 3 | 0 | 20 | 17.07 |
O=CC1=CCC2=C1N=CS2 | O=CC1=CCc2scnc21 | false | CCC1CCC2CCCC12 | C1=Cc2ncsc2C1 | 151.19 | 39.859 | 1.2815 | 3 | 0 | 15 | 29.96 |
CC(O)S(=O)(=O)C1CCN1 | CC(O)S(=O)(=O)C1CCN1 | true | CC(C)C(C)(C)C1CCC1 | C1CNC1 | 165.214 | 37.0083 | -0.9411 | 4 | 2 | 21 | 66.4 |
C=CC1CN=C2N=CSN12 | C=CC1CN=C2N=CSN21 | false | CCC1CCC2CCCC12 | C1=NC2=NCCN2S1 | 153.21 | 44.209 | 0.9027 | 4 | 0 | 17 | 27.96 |
CC1=CC2=C(C1)NC(=O)S2 | CC1=Cc2sc(=O)[nH]c2C1 | false | CC1CC2CC(C)CC2C1 | O=c1[nH]c2c(s1)C=CC2 | 153.206 | 42.2947 | 1.3958 | 2 | 1 | 17 | 32.86 |
C=C1CCOS(=O)(=O)C1=C | C=C1CCOS(=O)(=O)C1=C | true | CC1CCCC(C)(C)C1C | C=C1CCOS(=O)(=O)C1=C | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
CC1=CSN(NC=O)C1=N | Cc1csn(NC=O)c1=N | false | CCCC1CCC(C)C1C | N=c1ccs[nH]1 | 157.198 | 38.3254 | 0.03739 | 4 | 2 | 17 | 57.88 |
NCC1OCC1NC(N)=S | NCC1OCC1NC(N)=S | true | CCC1CCC1CC(C)C | C1COC1 | 161.23 | 42.5035 | -1.4543 | 3 | 3 | 21 | 73.3 |
N=C1CC2=C(N1)NC(=O)S2 | N=C1Cc2sc(=O)[nH]c2N1 | false | CC1CC2CC(C)CC2C1 | N=C1Cc2sc(=O)[nH]c2N1 | 155.182 | 39.9931 | 0.38167 | 3 | 3 | 15 | 68.74 |
S1C=C2N3N=CC=C3C2=N1 | c1cc2n(n1)-c1csnc1-2 | false | C1CC2C(C1)C1CCCC21 | c1cc2n(n1)-c1csnc1-2 | 149.178 | 38.23 | 1.3092 | 4 | 0 | 13 | 30.71 |
O=S1(=O)OC2CC1C1OC21 | O=S1(=O)OC2CC1C1OC21 | true | CC1(C)CC2CC1C1CC21 | O=S1(=O)OC2CC1C1OC21 | 162.166 | 30.8588 | -0.7453 | 4 | 0 | 16 | 55.9 |
O=C1NC2=C(S1)C1NC1C2 | O=c1[nH]c2c(s1)C1NC1C2 | false | CC1CC2CC3CC3C2C1 | O=c1[nH]c2c(s1)C1NC1C2 | 154.194 | 38.3084 | 0.0054 | 3 | 2 | 16 | 54.8 |
CN(C=N)C1=C(Cl)C=CS1 | CN(C=N)c1sccc1Cl | false | CCC(C)C1CCCC1C | c1ccsc1 | 174.656 | 46.5157 | 2.44477 | 2 | 1 | 17 | 27.09 |
CC1N2CC(O)(C2)S1(=O)=O | CC1N2CC(O)(C2)S1(=O)=O | true | CC1C2CC(C)(C2)C1(C)C | O=S1(=O)CN2CC1C2 | 163.198 | 34.9046 | -1.235 | 4 | 1 | 19 | 57.61 |
CN=C1NC(=NS1)[N+]([O-])=O | CN=c1[nH]c([N+](=O)[O-])ns1 | false | CCC1CCC(C(C)C)C1 | N=c1[nH]cns1 | 160.158 | 34.6061 | -0.0901 | 5 | 1 | 14 | 84.18 |
COS(=O)(=O)C1CC=CO1 | COS(=O)(=O)C1CC=CO1 | true | CCC(C)(C)C1CCCC1 | C1=COCC1 | 164.182 | 34.5588 | 0.2227 | 4 | 0 | 18 | 52.6 |
NS(=O)(=O)C1CCC2CC12 | NS(=O)(=O)C1CCC2CC21 | false | CC(C)(C)C1CCC2CC21 | C1CC2CC2C1 | 161.226 | 37.7262 | 0.0734 | 2 | 1 | 21 | 60.16 |
CC=CC#CC1=CN=NS1 | CC=CC#Cc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 150.206 | 41.601 | 1.4657 | 3 | 0 | 16 | 25.78 |
C#CCC1=NSN=C1C#N | C#CCc1nsnc1C#N | false | CCCC1CCCC1CC | c1cnsn1 | 149.178 | 37.161 | 0.58548 | 4 | 0 | 13 | 49.57 |
CNN1C(=O)SC(C)=C1N | CNn1c(N)c(C)sc1=O | false | CCC1C(C)CC(C)C1C | O=c1[nH]ccs1 | 159.214 | 43.0131 | -0.02628 | 5 | 2 | 19 | 60.05 |
CC1=NC(=N)SN1CC#N | Cc1nc(=N)sn1CC#N | false | CCCC1CC(C)CC1C | N=c1nc[nH]s1 | 154.198 | 36.3087 | 0.25607 | 5 | 1 | 16 | 65.46 |
CC=CCC(O)S(C)(=O)=O | CC=CCC(O)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 164.226 | 40.2816 | 0.3156 | 3 | 1 | 22 | 54.37 | |
NCC1=C(CO)SC=C1N | NCc1c(N)csc1CO | false | CCC1CCC(C)C1CC | c1ccsc1 | 158.226 | 42.5456 | 0.2813 | 4 | 3 | 20 | 72.27 |
C#CCC1=CSC(=N1)C#C | C#CCc1csc(C#C)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 147.202 | 42.586 | 1.3001 | 2 | 0 | 15 | 12.89 |
OC1=CSC(NCC#N)=C1 | N#CCNc1cc(O)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 154.194 | 40.0865 | 1.38918 | 4 | 2 | 16 | 56.05 |
COCCC1=CC=C(N)S1 | COCCc1ccc(N)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 157.238 | 44.3114 | 1.5192 | 3 | 1 | 21 | 35.25 |
COCC(O)C1=CN=CS1 | COCC(O)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 159.21 | 38.9498 | 0.8229 | 4 | 1 | 19 | 42.35 |
CC1NC(=S)NC=NC1=C | C=C1N=CNC(=S)NC1C | false | CC1CCCC(C)C(C)C1 | C=C1CNC(=S)NC=N1 | 155.226 | 45.9634 | 0.3946 | 2 | 2 | 19 | 36.42 |
C=C1C=CC=NOS1(=O)=O | C=C1C=CC=NOS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1C=CC=NOS1(=O)=O | 159.166 | 36.7768 | 0.4021 | 4 | 0 | 15 | 55.73 |
CC1=COC2=C1C(Cl)=CO2 | Cc1coc2occ(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2ccoc2o1 | 156.568 | 38.227 | 2.98762 | 2 | 0 | 15 | 26.28 |
CNCC1(O)CCS1(=O)=O | CNCC1(O)CCS1(=O)=O | true | CCCC1(C)CCC1(C)C | O=S1(=O)CCC1 | 165.214 | 37.2803 | -1.2871 | 4 | 2 | 21 | 66.4 |
CS(=O)(=O)C(=O)C=C(N)N | CS(=O)(=O)C(=O)C=C(N)N | true | CC(C)CC(C)C(C)(C)C | 164.186 | 36.3086 | -1.6836 | 5 | 2 | 18 | 103.25 | |
NN1C(N)=CC2=C1C=CS2 | Nc1cc2sccc2n1N | false | CC1CC2CCCC2C1C | c1cc2sccc2[nH]1 | 153.21 | 44.3778 | 0.9988 | 4 | 2 | 17 | 56.97 |
ON1C=NSC1=NCC#C | C#CCN=c1sncn1O | false | CCCCC1CCCC1C | N=c1[nH]cns1 | 155.182 | 36.5515 | -0.2842 | 5 | 1 | 15 | 50.41 |
CN1CC(=C)CCS1(=O)=O | C=C1CCS(=O)(=O)N(C)C1 | false | CC1CCC(C)(C)C(C)C1 | C=C1CCS(=O)(=O)NC1 | 161.226 | 40.1738 | 0.2079 | 2 | 0 | 21 | 37.38 |
NCC1=CSN=C1[N+]([O-])=O | NCc1csnc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1cnsc1 | 159.17 | 36.6598 | 0.51 | 5 | 1 | 15 | 82.05 |
CS(=O)(=O)C(NN=C)C=C | C=CC(NN=C)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 162.214 | 41.5135 | -0.2517 | 4 | 1 | 20 | 58.53 | |
CCN1C=CC(Cl)=C1C#C | C#Cc1c(Cl)ccn1CC | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 153.612 | 43.051 | 2.1427 | 1 | 0 | 18 | 4.93 |
CC1NCC2=C1C=C(C)S2 | Cc1cc2c(s1)CNC2C | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)CNC2 | 153.25 | 44.3107 | 2.22072 | 2 | 1 | 21 | 12.03 |
ON=C1NCC2=C1SC=C2 | ON=C1NCc2ccsc21 | false | CCC1CCC2CCCC12 | N=C1NCc2ccsc21 | 154.194 | 39.4822 | 0.9871 | 3 | 2 | 16 | 44.62 |
ClC1=CC(=O)N(C=C)C=C1 | C=Cn1ccc(Cl)cc1=O | false | CCC1CCC(C)CC1C | O=c1cccc[nH]1 | 155.584 | 42.099 | 1.6022 | 2 | 0 | 16 | 22 |
OCC1=CSN2C=NN=C12 | OCc1csn2cnnc12 | false | CCC1CCC2CCCC12 | c1cc2nncn2s1 | 155.182 | 36.7868 | 0.2831 | 5 | 1 | 15 | 50.42 |
NCS(=O)(=O)N(C=C)C=N | C=CN(C=N)S(=O)(=O)CN | false | CCC(CC)C(C)(C)CC | 163.202 | 38.7939 | -0.71503 | 4 | 2 | 19 | 87.25 | |
COCC1CNC(=S)N1N | COCC1CNC(=S)N1N | true | CCCC1CCC(C)C1C | S=C1NCCN1 | 161.23 | 42.2911 | -0.9348 | 3 | 2 | 21 | 50.52 |
C=CC1=C2N=CN=C2SN1 | C=Cc1[nH]sc2ncnc1-2 | false | CCC1CCC2CCCC12 | c1nc2c[nH]sc-2n1 | 151.194 | 40.9727 | 1.614 | 3 | 1 | 15 | 41.57 |
CC1=NSC(C)=C1C(N)=O | Cc1nsc(C)c1C(N)=O | false | CC(C)C1C(C)CCC1C | c1cnsc1 | 156.21 | 40.1059 | 0.85884 | 3 | 1 | 18 | 55.98 |
CC(CO)N1C=CC(Cl)=C1 | CC(CO)n1ccc(Cl)c1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 159.616 | 41.2388 | 1.6948 | 2 | 1 | 20 | 25.16 |
O=S1(=O)CCC1C1CCO1 | O=S1(=O)CCC1C1CCO1 | true | CC1(C)CCC1C1CCC1 | O=S1(=O)CCC1C1CCO1 | 162.21 | 36.5488 | -0.0376 | 3 | 0 | 20 | 43.37 |
CCN=CNC1=CSC=N1 | CCN=CNc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 155.226 | 44.7697 | 1.6032 | 3 | 1 | 19 | 37.28 |
COC1=NSC(CC=C)=C1 | C=CCc1cc(OC)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 155.222 | 42.567 | 1.8802 | 3 | 0 | 19 | 22.12 |
CCCC1=C(Cl)C(C)=NN1 | CCCc1[nH]nc(C)c1Cl | false | CCCC1CCC(C)C1C | c1cn[nH]c1 | 158.632 | 42.3297 | 2.32402 | 1 | 1 | 21 | 28.68 |
CC=C(O)C1=CC(Cl)=CN1 | CC=C(O)c1cc(Cl)c[nH]1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 157.6 | 42.0825 | 2.5869 | 1 | 2 | 18 | 36.02 |
CC(CS(N)(=O)=O)C(N)=O | CC(CS(N)(=O)=O)C(N)=O | true | CC(C)C(C)CC(C)(C)C | 166.202 | 36.3326 | -1.6037 | 3 | 2 | 20 | 103.25 | |
O=S1(=O)C=CC2C=NNC12 | O=S1(=O)C=CC2C=NNC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=CC2C=NNC21 | 158.182 | 36.9655 | -0.5402 | 4 | 1 | 16 | 58.53 |
O=S1(=O)CN2CCC2CN1 | O=S1(=O)CN2CCC2CN1 | true | CC1(C)CCC2CCC2C1 | O=S1(=O)CN2CCC2CN1 | 162.214 | 36.9005 | -1.0488 | 3 | 1 | 20 | 49.41 |
COC(C)C(O)S(C)(=O)=O | COC(C)C(O)S(C)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 168.214 | 37.3216 | -0.6157 | 4 | 1 | 22 | 63.6 | |
NCC1CC2=NSC(O)=C12 | NCC1Cc2nsc(O)c21 | false | CCC1CC2CCC(C)C12 | c1snc2c1CC2 | 156.21 | 39.2782 | 0.4471 | 4 | 2 | 18 | 59.14 |
C1CNCC2=C(C1)N=NS2 | C1CNCc2snnc2C1 | false | C1CCC2CCCC2CC1 | C1CNCc2snnc2C1 | 155.226 | 39.9367 | 0.5739 | 4 | 1 | 19 | 37.81 |
CC1=CSN=C1CN1CC1 | Cc1csnc1CN1CC1 | false | CC1CCCC1CC1CC1 | c1cc(CN2CC2)ns1 | 154.238 | 42.128 | 1.26712 | 3 | 0 | 20 | 15.9 |
NC(=S)N1CC(C=N1)C#N | N#CC1C=NN(C(N)=S)C1 | false | CCC1CCC(C(C)C)C1 | C1=NNCC1 | 154.198 | 41.0864 | -0.32882 | 3 | 1 | 16 | 65.41 |
CCOC(=C)N(N)C(N)=S | C=C(OCC)N(N)C(N)=S | false | CCCC(C)C(C)C(C)C | 161.23 | 43.5778 | -0.0866 | 3 | 2 | 21 | 64.51 |
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