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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C1NC1C#CC1=NSC=N1 | C(#CC1CN1)c1ncsn1 | false | C1CCC(CCC2CC2)C1 | C(#CC1CN1)c1ncsn1 | 151.194 | 38.5777 | -0.1386 | 4 | 1 | 15 | 47.72 |
CCCC1=NSC(CO)=N1 | CCCc1nsc(CO)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 158.226 | 39.8268 | 0.9829 | 4 | 1 | 20 | 46.01 |
C=CC1=NC(=O)S(=O)(=O)N1 | C=CC1=NC(=O)S(=O)(=O)N1 | true | CCC1CC(C)C(C)(C)C1 | O=C1N=CNS1(=O)=O | 160.154 | 35.0835 | -0.3761 | 3 | 1 | 14 | 75.6 |
OCCC1CC(O)S1(=O)=O | O=S1(=O)C(O)CC1CCO | false | CCCC1CC(C)C1(C)C | O=S1(=O)CCC1 | 166.198 | 35.0344 | -1.1257 | 4 | 2 | 20 | 74.6 |
CC1=NC=C(CC=NN)S1 | Cc1ncc(CC=NN)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 155.226 | 43.2344 | 0.93852 | 4 | 1 | 19 | 51.27 |
CC#CC1=C(N)SC(N)=N1 | CC#Cc1nc(N)sc1N | false | CCCC1CC(C)CC1C | c1cscn1 | 153.21 | 43.4908 | 0.6789 | 4 | 2 | 17 | 64.93 |
CC1C2CC(C2=O)S1(=O)=O | CC1C2CC(C2=O)S1(=O)=O | true | CC1C2CC1C(C)(C)C2C | O=C1C2CC1S(=O)(=O)C2 | 160.194 | 35.2838 | -0.2391 | 3 | 0 | 18 | 51.21 |
[O-][N+](=O)C1=CSC=C1C=C | C=Cc1cscc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1ccsc1 | 155.178 | 41.0644 | 2.2993 | 3 | 0 | 15 | 43.14 |
CNCC(=C)S(=O)(=O)C#N | C=C(CNC)S(=O)(=O)C#N | false | CCCC(C)C(C)(C)CC | 160.198 | 37.5995 | -0.38462 | 4 | 1 | 18 | 69.96 | |
CC1CC1(C)NS(N)(=O)=O | CC1CC1(C)NS(N)(=O)=O | true | CC1CC1(C)CC(C)(C)C | C1CC1 | 164.23 | 38.4289 | -0.422 | 2 | 2 | 22 | 72.19 |
CCN(C)S(=O)(=O)CC=O | CCN(C)S(=O)(=O)CC=O | true | CCCC(C)(C)C(C)CC | 165.214 | 38.1548 | -0.5332 | 3 | 0 | 21 | 54.45 | |
OCC=CC1=CNC(=O)S1 | O=c1[nH]cc(C=CCO)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 157.194 | 41.0595 | 0.4419 | 3 | 2 | 17 | 53.09 |
CNC1=C(N)SC(O)=C1C | CNc1c(N)sc(O)c1C | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 158.226 | 44.6799 | 1.38602 | 4 | 3 | 20 | 58.28 |
CC1=C(SC=C1N)C1CN1 | Cc1c(N)csc1C1CN1 | false | CC1CCC(C2CC2)C1C | c1csc(C2CN2)c1 | 154.238 | 44.2121 | 1.28302 | 3 | 2 | 20 | 47.96 |
OCC1=NC(CC=C)=NS1 | C=CCc1nsc(CO)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 156.21 | 39.7328 | 0.7589 | 4 | 1 | 18 | 46.01 |
O=S1(=O)CC2CCCON12 | O=S1(=O)CC2CCCON21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)CC2CCCON21 | 163.198 | 34.5998 | -0.2742 | 3 | 0 | 19 | 46.61 |
N#CC1=CSC(=N1)C1CO1 | N#Cc1csc(C2CO2)n1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CO2)n1 | 152.178 | 35.522 | 1.08608 | 4 | 0 | 14 | 49.21 |
CCC(=C)C1=C(O)C=NS1 | C=C(CC)c1sncc1O | false | CCC(C)C1CCCC1C | c1cnsc1 | 155.222 | 43.1038 | 2.2719 | 3 | 1 | 19 | 33.12 |
CC1(NCC1=O)S(N)(=O)=O | CC1(S(N)(=O)=O)NCC1=O | false | CC1CCC1(C)C(C)(C)C | O=C1CNC1 | 164.186 | 34.5219 | -1.8366 | 4 | 2 | 18 | 89.26 |
NCCC1=CNC(N)=C1Cl | NCCc1c[nH]c(N)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 159.62 | 42.9735 | 0.7515 | 2 | 3 | 20 | 67.83 |
CC(C)C1=C(CO)SC=N1 | CC(C)c1ncsc1CO | false | CCC1CCCC1C(C)C | c1cscn1 | 157.238 | 42.1258 | 1.7588 | 3 | 1 | 21 | 33.12 |
CNCC1=CN=C(S1)C#C | C#Cc1ncc(CNC)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 152.222 | 42.8127 | 0.8438 | 3 | 1 | 18 | 24.92 |
CC1=NOC2=C(N1)N=CS2 | CC1=NOc2scnc2N1 | false | CC1CCC2CCCC2C1 | C1=NOc2scnc2N1 | 155.182 | 39.4737 | 1.2808 | 5 | 1 | 15 | 46.51 |
C=C1C2C3CC1S(=O)(=O)C23 | C=C1C2C3CC1S(=O)(=O)C32 | false | CC1C2C3CC1C(C)(C)C32 | C=C1C2C3CC1S(=O)(=O)C32 | 156.206 | 37.2328 | 0.3579 | 2 | 0 | 18 | 34.14 |
COC1=NSC(=N1)C#CC | CC#Cc1nc(OC)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 154.194 | 39.013 | 0.9181 | 4 | 0 | 16 | 35.01 |
C=CC1=CSC2=C1SN=C2 | C=Cc1csc2cnsc12 | false | CCC1CCC2CCCC12 | c1cc2sncc2s1 | 167.258 | 47.588 | 3.0008 | 3 | 0 | 15 | 12.89 |
CC(CC#C)C1=NSN=N1 | C#CCC(C)c1nnsn1 | false | CCCC(C)C1CCCC1 | c1nnsn1 | 153.21 | 39.569 | 1.0599 | 4 | 0 | 17 | 38.67 |
ClC1=CNC=C1C#CC#N | N#CC#Cc1c[nH]cc1Cl | false | CCCCC1CCCC1C | c1cc[nH]c1 | 150.568 | 38.2937 | 1.54318 | 1 | 1 | 13 | 39.58 |
OS(=O)(=O)C1=CCNCC1 | O=S(=O)(O)C1=CCNCC1 | false | CC(C)(C)C1CCCCC1 | C1=CCNCC1 | 163.198 | 37.1183 | -0.2486 | 3 | 2 | 19 | 66.4 |
NC1=C2N=CSN2C=C1O | Nc1c(O)cn2scnc12 | false | CC1CC2CCCC2C1C | c1cc2ncsn2c1 | 155.182 | 39.1462 | 0.6836 | 5 | 2 | 15 | 63.55 |
CCC(=C)N1N=NSC1=O | C=C(CC)n1nnsc1=O | false | CCC(C)C1CCCC1C | O=c1[nH]nns1 | 157.198 | 39.79 | 0.5805 | 5 | 0 | 17 | 47.78 |
CCC1=C(C)NS(=O)(=O)C1 | CCC1=C(C)NS(=O)(=O)C1 | true | CCC1CC(C)(C)CC1C | O=S1(=O)CC=CN1 | 161.226 | 39.9135 | 0.6034 | 2 | 1 | 21 | 46.17 |
NC1C(=C)C(=O)NS1(=O)=O | C=C1C(=O)NS(=O)(=O)C1N | false | CC1CC(C)(C)C(C)C1C | C=C1CS(=O)(=O)NC1=O | 162.17 | 34.1779 | -1.713 | 4 | 2 | 16 | 89.26 |
CC1C2NC2C2=C1SN=C2 | CC1c2sncc2C2NC12 | false | CC1C2CCCC2C2CC12 | c1nsc2c1C1NC1C2 | 152.222 | 40.1937 | 1.2731 | 3 | 1 | 18 | 34.83 |
CC1=CN=C(C=O)C(Cl)=C1 | Cc1cnc(C=O)c(Cl)c1 | false | CCC1CCC(C)CC1C | c1ccncc1 | 155.584 | 39.3715 | 1.85592 | 2 | 0 | 16 | 29.96 |
NCC1=C2C=CNC2=NS1 | NCc1snc2[nH]ccc12 | false | CCC1CCC2CCCC12 | c1cc2csnc2[nH]1 | 153.21 | 41.8621 | 1.0831 | 3 | 2 | 17 | 54.7 |
CC(C)=C(C#C)S(N)(=O)=O | C#CC(=C(C)C)S(N)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 159.21 | 40.3142 | 0.202 | 2 | 1 | 19 | 60.16 | |
CCOC=CNC(=S)NN | CCOC=CNC(=S)NN | true | CCCCCCC(C)CC | 161.23 | 43.8228 | -0.1681 | 3 | 3 | 21 | 59.31 | |
CN(C)C1=C(N)C(C)=CS1 | Cc1csc(N(C)C)c1N | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 156.254 | 47.7954 | 1.70472 | 3 | 1 | 22 | 29.26 |
CC1=C(N)C=CN1C(N)=S | Cc1c(N)ccn1C(N)=S | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 155.226 | 45.7648 | 0.47042 | 3 | 2 | 19 | 56.97 |
CC1=C(N=NS1)C#CC#N | Cc1snnc1C#CC#N | false | CCCCC1CCCC1C | c1csnn1 | 149.178 | 37.137 | 0.7216 | 4 | 0 | 13 | 49.57 |
CC1=C2C(=O)OCC2=CS1 | Cc1scc2c1C(=O)OC2 | false | CC1CCC2CCC(C)C12 | O=C1OCc2cscc21 | 154.19 | 38.1755 | 1.72692 | 3 | 0 | 16 | 26.3 |
NC(=N)C#CC1=CC=CS1 | N=C(N)C#Cc1cccs1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 150.206 | 43.1111 | 1.03557 | 2 | 2 | 16 | 49.87 |
CC1CC1N(O)S(N)(=O)=O | CC1CC1N(O)S(N)(=O)=O | true | CC1CC1C(C)C(C)(C)C | C1CC1 | 166.202 | 34.3017 | -0.7105 | 3 | 2 | 20 | 83.63 |
COC1=CSC2=C1CCC2 | COc1csc2c1CCC2 | false | CCC1CCC2CCCC12 | c1cc2c(s1)CCC2 | 154.234 | 42.896 | 2.2454 | 2 | 0 | 20 | 9.23 |
C=CCC1=NC(=NS1)C#N | C=CCc1nc(C#N)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 151.194 | 38.525 | 1.13828 | 4 | 0 | 15 | 49.57 |
OCC(C=C)C1=NSC=C1 | C=CC(CO)c1ccsn1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 155.222 | 42.1378 | 1.405 | 3 | 1 | 19 | 33.12 |
CC1C(CO)=CCS1(=O)=O | CC1C(CO)=CCS1(=O)=O | true | CCC1CCC(C)(C)C1C | O=S1(=O)CC=CC1 | 162.21 | 38.4176 | -0.278 | 3 | 1 | 20 | 54.37 |
CC(C)CC1CS(=O)(=O)N1 | CC(C)CC1CS(=O)(=O)N1 | true | CC(C)CC1CC(C)(C)C1 | O=S1(=O)CCN1 | 163.242 | 40.1655 | 0.3341 | 2 | 1 | 23 | 46.17 |
CC1C(NS1(=O)=O)C(C)=O | CC(=O)C1NS(=O)(=O)C1C | false | CC(C)C1CC(C)(C)C1C | O=S1(=O)CCN1 | 163.198 | 35.9865 | -0.7345 | 3 | 1 | 19 | 63.24 |
CCCC1=CC=CS1(=O)=O | CCCC1=CC=CS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CC=C1 | 158.222 | 41.0508 | 1.6125 | 2 | 0 | 20 | 34.14 |
CC1CC2(CC2)S(=O)(=O)O1 | CC1CC2(CC2)S(=O)(=O)O1 | true | CC1CC(C)(C)C2(CC2)C1 | O=S1(=O)OCCC12CC2 | 162.21 | 36.0488 | 0.6576 | 3 | 0 | 20 | 43.37 |
CC1CCS(=O)(=O)C2OC12 | CC1CCS(=O)(=O)C2OC12 | true | CC1CCC(C)(C)C2CC12 | O=S1(=O)CCCC2OC21 | 162.21 | 36.2288 | 0.1659 | 3 | 0 | 20 | 46.67 |
NC1=CC2=C(Cl)C=NN2O1 | Nc1cc2c(Cl)cnn2o1 | false | CC1CC2CCC(C)C2C1 | c1cc2ccon2n1 | 157.56 | 36.8804 | 1.1629 | 4 | 1 | 14 | 56.46 |
CC(O)C1=C(N=CS1)C#N | CC(O)c1scnc1C#N | false | CCC1CCCC1C(C)C | c1cscn1 | 154.194 | 37.4628 | 1.06808 | 4 | 1 | 16 | 56.91 |
CC(=O)OC1=CN=C(C)S1 | CC(=O)Oc1cnc(C)s1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 157.194 | 38.16 | 1.37682 | 4 | 0 | 17 | 39.19 |
C#CC1CN1C1=CSN=C1 | C#CC1CN1c1cnsc1 | false | CCC1CC1C1CCCC1 | c1nscc1N1CC1 | 150.206 | 42.081 | 0.9649 | 3 | 0 | 16 | 15.9 |
CC(=O)N1CCS(=O)(=O)N1 | CC(=O)N1CCS(=O)(=O)N1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)CCNN1 | 164.186 | 34.3095 | -1.3171 | 3 | 1 | 18 | 66.48 |
CC1=C(N)SC(C=NO)=C1 | Cc1cc(C=NO)sc1N | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 156.21 | 42.8489 | 1.44682 | 4 | 2 | 18 | 58.61 |
CC1(CC1)OS(=O)(=O)CO | CC1(OS(=O)(=O)CO)CC1 | false | CCC(C)(C)CC1(C)CC1 | C1CC1 | 166.198 | 34.7296 | -0.1649 | 4 | 1 | 20 | 63.6 |
OCC1=NC2=C(CC=C2)S1 | OCc1nc2c(s1)CC=C2 | false | CCC1CC2CCCC2C1 | C1=Cc2ncsc2C1 | 153.206 | 40.7748 | 1.2047 | 3 | 1 | 17 | 33.12 |
CC#CC1=C(CN)C=CS1 | CC#Cc1sccc1CN | false | CCCC1CCCC1CC | c1ccsc1 | 151.234 | 44.7624 | 1.5782 | 2 | 1 | 19 | 26.02 |
CC(N)CC(C)S(O)(=O)=O | CC(N)CC(C)S(=O)(=O)O | false | CC(C)CC(C)C(C)(C)C | 167.23 | 39.277 | 0 | 3 | 2 | 23 | 80.39 | |
CC1=CC(=C)C2=NSC=C12 | C=C1C=C(C)c2csnc21 | false | CC1CC(C)C2CCCC12 | C=C1C=Cc2csnc21 | 149.218 | 44.799 | 2.5732 | 2 | 0 | 17 | 12.89 |
OC12CNC(C=C1)S2(=O)=O | O=S1(=O)C2C=CC1(O)CN2 | false | CC12CCC(CC1)C2(C)C | O=S1(=O)C2C=CC1NC2 | 161.182 | 34.8003 | -1.4111 | 4 | 2 | 17 | 66.4 |
NC1=C2CC(O)C2=C(N)S1 | Nc1sc(N)c2c1CC2O | false | CC1CC(C)C2C(C)CC12 | c1scc2c1CC2 | 156.21 | 41.8076 | 0.502 | 4 | 3 | 18 | 72.27 |
O=S1(=O)COC2(CC2)CN1 | O=S1(=O)COC2(CC2)CN1 | true | CC1(C)CCC2(CC1)CC2 | O=S1(=O)COC2(CC2)CN1 | 163.198 | 34.8395 | -0.5739 | 3 | 1 | 19 | 55.4 |
N#CC=CCC1=CN=CS1 | N#CC=CCc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 150.206 | 40.571 | 1.76538 | 3 | 0 | 16 | 36.68 |
C=CN1C=C2N=CSC2=N1 | C=Cn1cc2ncsc2n1 | false | CCC1CC2CCCC2C1 | c1nc2c[nH]nc2s1 | 151.194 | 41.792 | 1.5933 | 4 | 0 | 15 | 30.71 |
CC(N)(C#C)C1=NSC=N1 | C#CC(C)(N)c1ncsn1 | false | CCC(C)(C)C1CCCC1 | c1ncsn1 | 153.21 | 40.2814 | 0.3452 | 4 | 1 | 17 | 51.8 |
CNCS(=O)(=O)NC=NC | CN=CNS(=O)(=O)CNC | false | CCCCC(C)(C)CCC | 165.218 | 40.3982 | -1.2592 | 4 | 2 | 21 | 70.56 | |
CC1CN2NSC(=O)C2=N1 | CC1CN2NSC(=O)C2=N1 | true | CC1CC2CCC(C)C2C1 | O=C1SNN2CCN=C12 | 157.198 | 39.3367 | -0.218 | 5 | 1 | 17 | 44.7 |
CC1=COC2=C1SC=C2N | Cc1coc2c(N)csc12 | false | CC1CCC2C(C)CCC12 | c1cc2sccc2o1 | 153.206 | 43.2404 | 2.38492 | 3 | 1 | 17 | 39.16 |
CCC1=NC=CC(N)=C1Cl | CCc1nccc(N)c1Cl | false | CCC1CCCC(C)C1C | c1ccncc1 | 156.616 | 43.0374 | 1.8796 | 2 | 1 | 19 | 38.91 |
CCC1ONC2=NSC=C12 | CCC1ONc2nscc21 | false | CCC1CCC2CCCC12 | c1snc2c1CON2 | 156.21 | 39.8537 | 1.9513 | 4 | 1 | 18 | 34.15 |
ONC(=S)NCC=CC#C | C#CC=CCNC(=S)NO | false | CCCCCCC(C)CC | 156.21 | 43.4959 | 0.0291 | 2 | 3 | 18 | 44.29 | |
CCC(CO)C1=NSC=C1 | CCC(CO)c1ccsn1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 157.238 | 42.2318 | 1.629 | 3 | 1 | 21 | 33.12 |
CNC(=S)NC(=N)C(C)O | CNC(=S)NC(=N)C(C)O | true | CCC(C)CC(C)C(C)C | 161.23 | 44.2009 | -0.56163 | 3 | 4 | 21 | 68.14 | |
NC(=N)NC1=CC(O)=CS1 | N=C(N)Nc1cc(O)cs1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 157.198 | 41.5206 | 0.75907 | 3 | 4 | 17 | 82.13 |
NCC1=NC(CC#C)=CS1 | C#CCc1csc(CN)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 152.222 | 42.5424 | 0.7775 | 3 | 1 | 18 | 38.91 |
CNC1=C(CC#C)N=NS1 | C#CCc1nnsc1NC | false | CCCC1CCCC1CC | c1csnn1 | 153.21 | 41.9927 | 0.7555 | 4 | 1 | 17 | 37.81 |
C=CC1=C2C=COC2=NS1 | C=Cc1snc2occc12 | false | CCC1CCC2CCCC12 | c1cc2csnc2o1 | 151.19 | 41.977 | 2.5323 | 3 | 0 | 15 | 26.03 |
OC1=CSC2=C1C=COC2 | Oc1csc2c1C=COC2 | false | CC1CCC2CCCCC12 | C1=Cc2ccsc2CO1 | 154.19 | 39.8068 | 1.9546 | 3 | 1 | 16 | 29.46 |
CON1CS(=O)(=O)CN=C1 | CON1C=NCS(=O)(=O)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CN=CNC1 | 164.186 | 35.9938 | -0.7785 | 5 | 0 | 18 | 58.97 |
NC(=S)N1CC2CC2C=C1 | NC(=S)N1C=CC2CC2C1 | false | CC(C)C1CCC2CC2C1 | C1=CC2CC2CN1 | 154.238 | 44.2284 | 0.6954 | 1 | 1 | 20 | 29.26 |
ClC1=CSC2=C1N=CNN2 | Clc1csc2c1N=CNN2 | false | CC1CCC2CCCCC12 | C1=Nc2ccsc2NN1 | 173.628 | 44.2394 | 1.9914 | 4 | 2 | 14 | 36.42 |
CC1=C(C=NS1)C(O)C=C | C=CC(O)c1cnsc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 155.222 | 42.0078 | 1.67092 | 3 | 1 | 19 | 33.12 |
NS(=O)(=O)C(=C)C(O)C=C | C=CC(O)C(=C)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 163.198 | 38.451 | -0.6645 | 3 | 2 | 19 | 80.39 | |
O=S1(=O)NC=NC2CCC12 | O=S1(=O)NC=NC2CCC21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)NC=NC2CCC21 | 160.198 | 37.3575 | -0.5213 | 3 | 1 | 18 | 58.53 |
ClC1=CNC(CCC=C)=C1 | C=CCCc1cc(Cl)c[nH]1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 155.628 | 44.3207 | 2.7867 | 0 | 1 | 20 | 15.79 |
O=CC1=COC2=C1C=NS2 | O=Cc1coc2sncc12 | false | CCC1CCC2CCCC12 | c1cc2cnsc2o1 | 153.162 | 37.2735 | 1.7018 | 4 | 0 | 13 | 43.1 |
CC1=C(C=NS1)N=CNO | Cc1sncc1N=CNO | false | CCCCC1CCCC1C | c1cnsc1 | 157.198 | 39.9252 | 1.09012 | 4 | 2 | 17 | 57.51 |
CC(N)C1=CC(C=C)=NS1 | C=Cc1cc(C(C)N)sn1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 154.238 | 44.8074 | 1.8058 | 3 | 1 | 20 | 38.91 |
CC1=C(SN=C1)C(N)C#C | C#CC(N)c1sncc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 152.222 | 42.6124 | 1.08452 | 3 | 1 | 18 | 38.91 |
CC1=CC(C)=C2N=CSN12 | Cc1cc(C)n2scnc12 | false | CC1CC(C)C2CCCC12 | c1cc2ncsn2c1 | 152.222 | 42.543 | 2.01264 | 3 | 0 | 18 | 17.3 |
ON1SC=C(CC=C)C1=N | C=CCc1csn(O)c1=N | false | CCCC1CCC(C)C1C | N=c1ccs[nH]1 | 156.21 | 39.2492 | 0.99487 | 4 | 2 | 18 | 49.01 |
O=CC1CCNS(=O)(=O)N1 | O=CC1CCNS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)NCCCN1 | 164.186 | 34.5272 | -1.6184 | 3 | 2 | 18 | 75.27 |
CC1(C)C(CO)OS1(=O)=O | CC1(C)C(CO)OS1(=O)=O | true | CCC1CC(C)(C)C1(C)C | O=S1(=O)CCO1 | 166.198 | 34.9576 | -0.5141 | 4 | 1 | 20 | 63.6 |
CC(C)NC1=C(O)SC=C1 | CC(C)Nc1ccsc1O | false | CC(C)CC1CCCC1C | c1ccsc1 | 157.238 | 44.7425 | 2.274 | 3 | 2 | 21 | 32.26 |
O=S1(=O)NN2CC2C1C#N | N#CC1C2CN2NS1(=O)=O | false | CCC1C2CC2CC1(C)C | O=S1(=O)CC2CN2N1 | 159.17 | 31.9505 | -1.58922 | 4 | 1 | 15 | 72.97 |
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