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=CC(C)=C(Cl)C(Cl)=C1 | Cc1cc(C)c(Cl)c(Cl)c1 | false | CC1CC(C)C(C)C(C)C1 | c1ccccc1 | 175.058 | 45.936 | 3.61024 | 0 | 0 | 18 | 0 |
C=C1COC2=C1NC(=N)S2 | C=C1COc2sc(=N)[nH]c21 | false | CC1CC2CCC(C)C2C1 | C=C1COc2sc(=N)[nH]c21 | 154.194 | 39.0534 | 0.96127 | 3 | 2 | 16 | 48.87 |
NC(=N)C=CC1=CSC=C1 | N=C(N)C=Cc1ccsc1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 152.222 | 45.2671 | 1.69727 | 2 | 2 | 18 | 49.87 |
CCC1=C(OC)C(O)=CS1 | CCc1scc(O)c1OC | false | CCC1CCC(C)C1CC | c1ccsc1 | 158.222 | 41.9138 | 2.0247 | 3 | 1 | 20 | 29.46 |
O=S(=O)(CC#C)CC1CC1 | C#CCS(=O)(=O)CC1CC1 | false | CCCC(C)(C)CC1CC1 | C1CC1 | 158.222 | 40.2108 | 0.4444 | 2 | 0 | 20 | 34.14 |
CN(N=C(C)N)S(C)(=O)=O | CC(N)=NN(C)S(C)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 165.218 | 39.9032 | -0.8301 | 3 | 1 | 21 | 75.76 | |
CNC1=CN=CC(N)=C1Cl | CNc1cncc(N)c1Cl | false | CCC1CCCC(C)C1C | c1ccncc1 | 157.604 | 43.2061 | 1.3589 | 3 | 2 | 18 | 50.94 |
CC12CNCS(=O)(=O)C1N2 | CC12CNCS(=O)(=O)C1N2 | true | CC1(C)CCCC2(C)CC12 | O=S1(=O)CNCC2NC21 | 162.214 | 37.1182 | -1.3501 | 4 | 2 | 20 | 68.11 |
CC(C)S(=O)(=O)CON=C | C=NOCS(=O)(=O)C(C)C | false | CCCCC(C)(C)C(C)C | 165.214 | 39.5568 | 0.3993 | 4 | 0 | 21 | 55.73 | |
O=S1(=O)CC2(CO2)C2CN12 | O=S1(=O)CC2(CO2)C2CN21 | false | CC1(C)CC2(CC2)C2CC21 | O=S1(=O)CC2(CO2)C2CN21 | 161.182 | 32.9638 | -1.217 | 3 | 0 | 17 | 49.68 |
COC=CC1=NSC=C1O | COC=Cc1nscc1O | false | CCCCC1CCCC1C | c1cnsc1 | 157.194 | 39.8218 | 1.4658 | 4 | 1 | 17 | 42.35 |
CNC1(C)CCOS1(=O)=O | CNC1(C)CCOS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CCCO1 | 165.214 | 36.9535 | -0.3279 | 4 | 1 | 21 | 55.4 |
CC1CS(=O)(=O)CNC1C | CC1CS(=O)(=O)CNC1C | true | CC1CCC(C)(C)CC1C | O=S1(=O)CCCNC1 | 163.242 | 40.4155 | -0.0135 | 3 | 1 | 23 | 46.17 |
O=CC(C#C)C1=CSC=N1 | C#CC(C=O)c1cscn1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 151.19 | 39.752 | 1.0588 | 3 | 0 | 15 | 29.96 |
CC1=C2N=CSN2C(=N)O1 | Cc1oc(=N)n2scnc12 | false | CC1CC(C)C2CCCC12 | N=c1occ2ncsn12 | 155.182 | 35.9267 | 0.77669 | 5 | 1 | 15 | 54.29 |
[O-][N+](=O)C1=C(C=NS1)C#N | N#Cc1cnsc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1cnsc1 | 155.138 | 33.4834 | 0.92298 | 5 | 0 | 11 | 79.82 |
NCC#CC1=C(O)C=NS1 | NCC#Cc1sncc1O | false | CCCCC1CCCC1C | c1cnsc1 | 154.194 | 39.7112 | 0.1589 | 4 | 2 | 16 | 59.14 |
CC12CNC(=S)NC1CO2 | CC12CNC(=S)NC1CO2 | true | CC1CCC2(C)CCC2C1 | S=C1NCC2OCC2N1 | 158.226 | 41.8814 | -0.3784 | 2 | 2 | 20 | 33.29 |
OC1=CNOC2=C1SC=C2 | OC1=CNOc2ccsc21 | false | CC1CCCC2CCCC12 | C1=Cc2sccc2ON1 | 155.178 | 38.6885 | 1.5015 | 4 | 2 | 15 | 41.49 |
CC(C)(C#C)C1=CSN=N1 | C#CC(C)(C)c1csnn1 | false | CCC(C)(C)C1CCCC1 | c1csnn1 | 152.222 | 41.768 | 1.4489 | 3 | 0 | 18 | 25.78 |
CC1N(C=O)C(C)S1(=O)=O | CC1N(C=O)C(C)S1(=O)=O | true | CCC1C(C)C(C)(C)C1C | O=S1(=O)CNC1 | 163.198 | 35.7468 | -0.4348 | 3 | 0 | 19 | 54.45 |
CC(C)C1=NSC(CO)=C1 | CC(C)c1cc(CO)sn1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 157.238 | 42.1258 | 1.7588 | 3 | 1 | 21 | 33.12 |
CN(C)C1=C(Cl)C=C(C)S1 | Cc1cc(Cl)c(N(C)C)s1 | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 175.684 | 48.393 | 2.77592 | 2 | 0 | 20 | 3.24 |
ON=CC(=O)C1=CC=CS1 | O=C(C=NO)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 155.178 | 38.928 | 1.3908 | 4 | 1 | 15 | 49.66 |
CC1=CSN(O)C1=NC=N | Cc1csn(O)c1=NC=N | false | CCCC1C(C)CCC1C | N=c1ccs[nH]1 | 157.198 | 38.5772 | 0.60309 | 4 | 2 | 17 | 61.37 |
C=C1OCS(=O)(=O)OC1=C | C=C1OCS(=O)(=O)OC1=C | true | CC1CCC(C)(C)CC1C | C=C1OCS(=O)(=O)OC1=C | 162.166 | 34.2368 | 0.3479 | 4 | 0 | 16 | 52.6 |
CNS(=O)(=O)N(C)CCO | CNS(=O)(=O)N(C)CCO | true | CCCC(C)C(C)(C)CC | 168.218 | 37.6953 | -1.6253 | 3 | 2 | 22 | 69.64 | |
CON1C=C2SC=NC2=N1 | COn1cc2scnc2n1 | false | CCC1CC2CCCC2C1 | c1nc2n[nH]cc2s1 | 155.182 | 37.909 | 0.5512 | 5 | 0 | 15 | 39.94 |
CN(C)S(=O)(=O)C(C)=NN | CC(=NN)S(=O)(=O)N(C)C | false | CCC(C)C(C)(C)C(C)C | 165.218 | 39.9032 | -0.8301 | 4 | 1 | 21 | 75.76 | |
CC1=CC2CCN2S1(=O)=O | CC1=CC2CCN2S1(=O)=O | true | CC1CC2CCC2C1(C)C | O=S1(=O)C=CC2CCN21 | 159.21 | 37.7878 | 0.3079 | 2 | 0 | 19 | 37.38 |
CCC1=CSC=C1N(C)C | CCc1cscc1N(C)C | false | CCC1CCCC1C(C)C | c1ccsc1 | 155.266 | 48.024 | 2.3765 | 2 | 0 | 23 | 3.24 |
CN(C(=N)C#C)S(N)(=O)=O | C#CC(=N)N(C)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 161.186 | 37.4299 | -1.26783 | 3 | 2 | 17 | 87.25 | |
CC1=CN(O)C(=S)NNC1 | CC1=CN(O)C(=S)NNC1 | true | CC1CCCC(C)C(C)C1 | S=C1NC=CCNN1 | 159.214 | 41.1189 | -0.0259 | 3 | 3 | 19 | 47.53 |
NC1=C2C=CCCC2=CS1 | Nc1scc2c1C=CCC2 | false | CC1CCC2CCCCC12 | C1=Cc2cscc2CC1 | 151.234 | 46.0864 | 2.2897 | 2 | 1 | 19 | 26.02 |
CCCS(=O)(=O)N(O)CC | CCCS(=O)(=O)N(O)CC | true | CCCC(C)(C)C(C)CC | 167.23 | 38.2443 | 0.4373 | 3 | 1 | 23 | 57.61 | |
CC1(CO1)C1=CC=C(O)S1 | CC1(c2ccc(O)s2)CO1 | false | CC1CCC(C2(C)CC2)C1 | c1csc(C2CO2)c1 | 156.206 | 39.2878 | 1.6991 | 3 | 1 | 18 | 32.76 |
CN(C)C1=C(N)NC(=O)S1 | CN(C)c1sc(=O)[nH]c1N | false | CC1CC(C)C(C(C)C)C1 | O=c1[nH]ccs1 | 159.214 | 43.6791 | 0.0846 | 4 | 2 | 19 | 62.12 |
CCS(=O)(=O)OC(=C)C=O | C=C(C=O)OS(=O)(=O)CC | false | CCC(C)CC(C)(C)CC | 164.182 | 35.7498 | 0.0653 | 4 | 0 | 18 | 60.44 | |
CN(C)CS(=O)(=O)CC#C | C#CCS(=O)(=O)CN(C)C | false | CCCC(C)(C)CC(C)C | 161.226 | 41.1738 | -0.4465 | 3 | 0 | 21 | 37.38 | |
COC1=CSN(C)C1=NC | CN=c1c(OC)csn1C | false | CCC1CCC(C)C1CC | N=c1ccs[nH]1 | 158.226 | 41.329 | 0.6257 | 4 | 0 | 20 | 26.52 |
C1OC2CC1C1=NSN=C21 | C1OC2CC1c1nsnc12 | false | C1CC2C3CCC(C3)C2C1 | C1OC2CC1c1nsnc12 | 154.194 | 35.96 | 1.0967 | 4 | 0 | 16 | 35.01 |
NS(=O)(=O)C1CCCC1O | NS(=O)(=O)C1CCCC1O | true | CC1CCCC1C(C)(C)C | C1CCCC1 | 165.214 | 36.753 | -0.8117 | 3 | 2 | 21 | 80.39 |
NCC(C=C)C1=CN=CS1 | C=CC(CN)c1cncs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 154.238 | 44.1064 | 1.3714 | 3 | 1 | 20 | 38.91 |
NN1C=C(Cl)C(NC=O)=C1 | Nn1cc(Cl)c(NC=O)c1 | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 159.576 | 39.2791 | 0.4236 | 3 | 2 | 16 | 60.05 |
CCNN(C)S(=O)(=O)OC | CCNN(C)S(=O)(=O)OC | true | CCCC(C)C(C)(C)CC | 168.218 | 37.3685 | -0.6661 | 4 | 1 | 22 | 58.64 | |
CC1=C(SN=N1)C(O)CN | Cc1nnsc1C(O)CN | false | CCC(C)C1CCCC1C | c1csnn1 | 159.214 | 38.6602 | -0.16138 | 5 | 2 | 19 | 72.03 |
COS(=O)(=O)CNN=CC | CC=NNCS(=O)(=O)OC | false | CCCCCC(C)(C)CC | 166.202 | 38.0975 | -0.4846 | 5 | 1 | 20 | 67.76 | |
O=S1(=O)CCC(N1)C1CC1 | O=S1(=O)CCC(C2CC2)N1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)CCC(C2CC2)N1 | 161.226 | 38.0515 | 0.0881 | 2 | 1 | 21 | 46.17 |
OCC1=NOC(C#C)=C1Cl | C#Cc1onc(CO)c1Cl | false | CCC1CCC(CC)C1C | c1cnoc1 | 157.556 | 35.3708 | 0.8016 | 3 | 1 | 14 | 46.26 |
CNC(=S)NC(=C)CC=C | C=CCC(=C)NC(=S)NC | false | CCCC(C)CC(C)CC | 156.254 | 48.7474 | 1.1701 | 1 | 2 | 22 | 24.06 | |
CC(O)=CC1=CSN=C1C | CC(O)=Cc1csnc1C | false | CC(C)CC1CCCC1C | c1cnsc1 | 155.222 | 43.1308 | 2.37032 | 3 | 1 | 19 | 33.12 |
CC1C2CC3=C(SN=C3)N12 | CC1C2Cc3cnsc3N12 | false | CC1C2CC3CCCC3C12 | c1nsc2c1CC1CN21 | 152.222 | 41.547 | 1.2763 | 3 | 0 | 18 | 15.9 |
C=CC(=C)N1N=CSC1=N | C=CC(=C)n1ncsc1=N | false | CCC(C)C1CCCC1C | N=c1[nH]ncs1 | 153.21 | 41.4857 | 1.08077 | 4 | 1 | 17 | 41.67 |
CCC1=CSC(N)=C1C=O | CCc1csc(N)c1C=O | false | CCC1CCC(C)C1CC | c1ccsc1 | 155.222 | 43.4969 | 1.7052 | 3 | 1 | 19 | 43.09 |
CCC1=C(CC#N)SC=N1 | CCc1ncsc1CC#N | false | CCCC1CCCC1CC | c1cscn1 | 152.222 | 40.809 | 1.77158 | 3 | 0 | 18 | 36.68 |
CC=CCC1=NSN=C1C | CC=CCc1nsnc1C | false | CCCCC1CCCC1C | c1cnsn1 | 154.238 | 43.164 | 1.96512 | 3 | 0 | 20 | 25.78 |
CN1C=C(C)C2CN2C1=S | CC1=CN(C)C(=S)N2CC12 | false | CC1CC(C)C2CC2C1C | S=C1NC=CC2CN12 | 154.238 | 44.612 | 0.8047 | 1 | 0 | 20 | 6.25 |
CCON1C=C(C)C(Cl)=C1 | CCOn1cc(C)c(Cl)c1 | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 159.616 | 41.3 | 1.89842 | 2 | 0 | 20 | 14.16 |
CCC=CC1=C(N)N=NS1 | CCC=Cc1snnc1N | false | CCCCC1CCCC1C | c1csnn1 | 155.226 | 43.6464 | 1.5435 | 4 | 1 | 19 | 51.8 |
CC(OC=C)=CS(O)(=O)=O | C=COC(C)=CS(=O)(=O)O | false | CCCC(C)CC(C)(C)C | 164.182 | 36.5876 | 0.8956 | 3 | 1 | 18 | 63.6 | |
CC1NC(=S)N(C)C1C=O | CC1NC(=S)N(C)C1C=O | true | CCC1C(C)CC(C)C1C | S=C1NCCN1 | 158.226 | 42.8107 | -0.2377 | 2 | 1 | 20 | 32.34 |
OC1=CC=C2SNC(=N)N12 | N=c1[nH]sc2ccc(O)n12 | false | CC1CCC2CCC(C)C12 | N=c1[nH]sc2cccn12 | 155.182 | 37.1442 | 0.51397 | 4 | 3 | 15 | 64.28 |
NC1=NSC(C2CO2)=C1N | Nc1nsc(C2CO2)c1N | false | CC1CCC(C2CC2)C1C | c1cc(C2CO2)sn1 | 157.198 | 39.6318 | 0.3788 | 5 | 2 | 17 | 77.46 |
CC1=CC=CC2=NSN=C12 | Cc1cccc2nsnc12 | false | CC1CCCC2CCCC12 | c1ccc2nsnc2c1 | 150.206 | 42.152 | 1.99972 | 3 | 0 | 16 | 25.78 |
CCON=CC1=NN=CS1 | CCON=Cc1nncs1 | false | CCCCCC1CCCC1 | c1nncs1 | 157.198 | 39.129 | 0.9085 | 5 | 0 | 17 | 47.37 |
COC1=C(C)N=C(CN)S1 | COc1sc(CN)nc1C | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 158.226 | 41.2944 | 0.91882 | 4 | 1 | 20 | 48.14 |
CN(C(N)=S)C1=CC=CO1 | CN(C(N)=S)c1ccco1 | false | CC(C)C(C)C1CCCC1 | c1ccoc1 | 156.21 | 43.8964 | 0.9594 | 2 | 1 | 18 | 42.4 |
O=S1(=O)CC2CN=CN2O1 | O=S1(=O)CC2CN=CN2O1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2CN=CN2O1 | 162.17 | 33.8578 | -1.0261 | 5 | 0 | 16 | 58.97 |
CC1=CC(Cl)=CC(=N)N=N1 | Cc1cc(Cl)cc(=N)nn1 | false | CC1CCC(C)CC(C)C1 | N=c1ccccnn1 | 155.588 | 37.6337 | 0.91789 | 3 | 1 | 16 | 49.63 |
CC1=NSC(=C1)C(O)C=O | Cc1cc(C(O)C=O)sn1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 157.194 | 37.8748 | 0.68382 | 4 | 1 | 17 | 50.19 |
CC=CC1=CNC(=S)NC1 | CC=CC1=CNC(=S)NC1 | true | CCCC1CCC(C)CC1 | S=C1NC=CCN1 | 154.238 | 46.6334 | 0.9241 | 1 | 2 | 20 | 24.06 |
CN1CC1S(=O)(=O)CCO | CN1CC1S(=O)(=O)CCO | true | CCCC(C)(C)C1CC1C | C1CN1 | 165.214 | 37.2906 | -1.335 | 4 | 1 | 21 | 57.38 |
NN1C2C=COC2S1(=O)=O | NN1C2C=COC2S1(=O)=O | true | CC1C2CCCC2C1(C)C | O=S1(=O)NC2C=COC21 | 162.17 | 32.7472 | -1.2559 | 4 | 1 | 16 | 72.63 |
O=CC1CNC2=C1N=NS2 | O=CC1CNc2snnc21 | false | CCC1CCC2CCCC12 | C1Cc2nnsc2N1 | 155.182 | 37.2037 | 0.2461 | 5 | 1 | 15 | 54.88 |
NC1COC1C1=CN=CS1 | NC1COC1c1cncs1 | false | CC1CCC1C1CCCC1 | c1ncc(C2CCO2)s1 | 156.21 | 38.7824 | 0.5417 | 4 | 1 | 18 | 48.14 |
CC(=C)C1=C(C)C(C)=CS1 | C=C(C)c1scc(C)c1C | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 152.262 | 48.501 | 3.39804 | 1 | 0 | 22 | 0 |
ONC1=CSC(C=CO)=C1 | OC=Cc1cc(NO)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 157.194 | 41.391 | 2.0779 | 4 | 3 | 17 | 52.49 |
CS(=O)(=O)OC1=COCC1 | CS(=O)(=O)OC1=COCC1 | true | CC(C)(C)CC1CCCC1 | C1=COCC1 | 164.182 | 34.5808 | 0.2243 | 4 | 0 | 18 | 52.6 |
CC1OC1S(=O)(=O)NC=N | CC1OC1S(=O)(=O)NC=N | true | CCCC(C)(C)C1CC1C | C1CO1 | 164.186 | 35.1742 | -0.74233 | 4 | 2 | 18 | 82.55 |
OCCC1=NSC=C1C=O | O=Cc1csnc1CCO | false | CCCC1CCCC1CC | c1cnsc1 | 157.194 | 38.2913 | 0.4904 | 4 | 1 | 17 | 50.19 |
ClC1=C(OCC#C)ON=C1 | C#CCOc1oncc1Cl | false | CCCCC1CCCC1C | c1cnoc1 | 157.556 | 35.841 | 1.34 | 3 | 0 | 14 | 35.26 |
C1CC11COC2=NSN=C12 | C1CC12COc1nsnc12 | false | C1CC2CCC3(CC3)C2C1 | C1CC12COc1nsnc12 | 154.194 | 36.316 | 0.9621 | 4 | 0 | 16 | 35.01 |
CC1(CC1)N=C1NSC=N1 | CC1(N=c2ncs[nH]2)CC1 | false | CC1(CC2CCCC2)CC1 | c1nc(=NC2CC2)[nH]s1 | 155.226 | 39.6667 | 0.9244 | 3 | 1 | 19 | 41.04 |
CC(OC=C)C1=NSC=C1 | C=COC(C)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 155.222 | 41.811 | 2.3642 | 3 | 0 | 19 | 22.12 |
CC12CC1NNS(=O)(=O)O2 | CC12CC1NNS(=O)(=O)O2 | true | CC1(C)CCC2CC2(C)C1 | O=S1(=O)NNC2CC2O1 | 164.186 | 33.0862 | -1.1134 | 4 | 2 | 18 | 67.43 |
CN1CC(NC1=S)C=NO | CN1CC(C=NO)NC1=S | false | CCCC1CC(C)C(C)C1 | S=C1NCCN1 | 159.214 | 42.4302 | -0.3651 | 3 | 2 | 19 | 47.86 |
CN1CC(=O)C=NNC1=S | CN1CC(=O)C=NNC1=S | true | CC1CCCC(C)C(C)C1 | O=C1C=NNC(=S)NC1 | 157.198 | 41.8627 | -0.6388 | 3 | 1 | 17 | 44.7 |
CCNC1=C(O)C=C(N)S1 | CCNc1sc(N)cc1O | false | CCCC1CC(C)CC1C | c1ccsc1 | 158.226 | 44.5599 | 1.4677 | 4 | 3 | 20 | 58.28 |
OC1CC2OS(=O)(=O)C2C1 | O=S1(=O)OC2CC(O)CC21 | false | CC1CC2CC(C)(C)C2C1 | O=S1(=O)OC2CCCC21 | 164.182 | 32.8216 | -0.7617 | 4 | 1 | 18 | 63.6 |
CNN(C=O)C1=CSC=C1 | CNN(C=O)c1ccsc1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 156.21 | 41.9217 | 0.8453 | 3 | 1 | 18 | 32.34 |
CN(C)C1=C2OCC2=NS1 | CN(C)c1snc2c1OC2 | false | CC(C)C1CCC2CCC21 | c1snc2c1OC2 | 156.21 | 40.773 | 1.1015 | 4 | 0 | 18 | 25.36 |
CC1C=CC=C1NC(N)=S | CC1C=CC=C1NC(N)=S | true | CC(C)CC1CCCC1C | C1=CCC=C1 | 154.238 | 46.3081 | 0.9094 | 1 | 2 | 20 | 38.05 |
O=C1ON=C(S1)C#CC#C | C#CC#Cc1noc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1oncs1 | 151.146 | 36.361 | 0.081 | 4 | 0 | 11 | 43.1 |
CC1=C(CN)SC(O)=C1N | Cc1c(CN)sc(O)c1N | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 158.226 | 43.0246 | 0.80302 | 4 | 3 | 20 | 72.27 |
CNC1=C(SN=C1C)C#N | CNc1c(C)nsc1C#N | false | CCC1CCC(C)C1CC | c1cnsc1 | 153.21 | 41.1127 | 1.3649 | 4 | 1 | 17 | 48.71 |
O=S1(=O)C=CCC2OCC12 | O=S1(=O)C=CCC2OCC21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)C=CCC2OCC21 | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 43.37 |
NC1=C(Cl)C(=CS1)C1CO1 | Nc1scc(C2CO2)c1Cl | false | CC1CCC(C2CC2)C1C | c1cc(C2CO2)cs1 | 175.64 | 42.4344 | 2.055 | 3 | 1 | 16 | 38.55 |
CCNC(=S)N(C=O)N=C | C=NN(C=O)C(=S)NCC | false | CCCC(C)C(CC)CC | 159.214 | 43.7267 | -0.0452 | 3 | 1 | 19 | 44.7 | |
CCC1=C(C=CS1)C1CN1 | CCc1sccc1C1CN1 | false | CCC1CCCC1C1CC1 | c1cc(C2CN2)cs1 | 153.25 | 44.4407 | 1.9548 | 2 | 1 | 21 | 21.94 |
C#CC1=NSC2=C1SN=C2 | C#Cc1nsc2cnsc12 | false | CCC1CCC2CCCC12 | c1nsc2cnsc12 | 166.23 | 43.227 | 1.7341 | 4 | 0 | 12 | 25.78 |
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