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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNC(=S)N1NCC2CC12 | CNC(=S)N1NCC2CC21 | false | CCC(C)C1CCC2CC21 | C1NNC2CC12 | 157.242 | 43.3944 | -0.3006 | 2 | 2 | 21 | 27.3 |
CC(=C)N(NC(N)=S)C=O | C=C(C)N(C=O)NC(N)=S | false | CCC(CC(C)C)C(C)C | 159.214 | 42.6381 | -0.2734 | 2 | 2 | 19 | 58.36 | |
NC1=C(Cl)C2=C(NC=N2)O1 | Nc1oc2[nH]cnc2c1Cl | false | CC1CC2CCCC2C1C | c1nc2ccoc2[nH]1 | 157.56 | 37.7821 | 1.3915 | 3 | 2 | 14 | 67.84 |
CS(=O)(=O)C1CC2CC1N2 | CS(=O)(=O)C1CC2CC1N2 | true | CC(C)(C)C1CC2CC1C2 | C1CC2CC1N2 | 161.226 | 38.5775 | -0.4662 | 3 | 1 | 21 | 46.17 |
NC(CO)CC1=NN=CS1 | NC(CO)Cc1nncs1 | false | CCC(C)CC1CCCC1 | c1nncs1 | 159.214 | 38.6742 | -0.5998 | 5 | 2 | 19 | 72.03 |
C=C1OCCC2=C1SC=N2 | C=C1OCCc2ncsc21 | false | CC1CCCC2CCCC12 | C=C1OCCc2ncsc21 | 153.206 | 40.804 | 1.6865 | 3 | 0 | 17 | 22.12 |
CC1=C(N)CN(N)S1(=O)=O | CC1=C(N)CN(N)S1(=O)=O | true | CC1CC(C)C(C)(C)C1C | O=S1(=O)C=CCN1 | 163.202 | 36.7006 | -1.3043 | 4 | 2 | 19 | 89.42 |
CC(=C)OC1=COC=C1Cl | C=C(C)Oc1cocc1Cl | false | CC(C)CC1CCCC1C | c1ccoc1 | 158.584 | 39.16 | 2.8454 | 2 | 0 | 17 | 22.37 |
CC1N(C)C(C=C)S1(=O)=O | C=CC1N(C)C(C)S1(=O)=O | false | CCC1C(C)C(C)C1(C)C | O=S1(=O)CNC1 | 161.226 | 40.1298 | 0.2047 | 3 | 0 | 21 | 37.38 |
CN(CC1CNC1)C(N)=S | CN(CC1CNC1)C(N)=S | true | CC(C)C(C)CC1CCC1 | C1CNC1 | 159.258 | 45.7751 | -0.6188 | 2 | 2 | 23 | 41.29 |
O=C1CS(=O)(=O)C2OCC12 | O=C1CS(=O)(=O)C2OCC12 | true | CC1CC(C)(C)C2CCC12 | O=C1CS(=O)(=O)C2OCC12 | 162.166 | 32.0238 | -1.0436 | 4 | 0 | 16 | 60.44 |
O=S1(=O)NC2CC3C1N3C2 | O=S1(=O)NC2CC3C1N3C2 | true | CC1(C)CC2CC3C(C2)C31 | O=S1(=O)NC2CC3C1N3C2 | 160.198 | 34.7425 | -1.298 | 3 | 1 | 18 | 49.18 |
ClC1=CNN(OC=C)C1=N | C=COn1[nH]cc(Cl)c1=N | false | CCCC1CCC(C)C1C | N=c1cc[nH][nH]1 | 159.576 | 36.4244 | 0.52117 | 3 | 2 | 16 | 53.8 |
OC=CC1=C(SC=C1)C#C | C#Cc1sccc1C=CO | false | CCCC1CCCC1CC | c1ccsc1 | 150.202 | 43.9168 | 2.2581 | 2 | 1 | 16 | 20.23 |
CCC1=NN=C(S1)C(C)=O | CCc1nnc(C(C)=O)s1 | false | CCC1CCC(C(C)C)C1 | c1nncs1 | 156.21 | 39.2915 | 1.3031 | 4 | 0 | 18 | 42.85 |
CC(CN)N1SC=NC1=O | CC(CN)n1scnc1=O | false | CCC(C)C1CCCC1C | O=c1ncs[nH]1 | 159.214 | 40.1394 | -0.1755 | 5 | 1 | 19 | 60.91 |
ClC1=C(CCC=O)SC=C1 | O=CCCc1sccc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 174.652 | 43.714 | 2.533 | 2 | 0 | 17 | 17.07 |
CC1=CN(N=C1)S(N)(=O)=O | Cc1cnn(S(N)(=O)=O)c1 | false | CC1CCC(C(C)(C)C)C1 | c1cn[nH]c1 | 161.186 | 35.4692 | -0.75688 | 4 | 1 | 17 | 77.98 |
CNC1=COC2=CSC=C12 | CNc1coc2cscc12 | false | CCC1CCC2CCCC12 | c1cc2cscc2o1 | 153.206 | 43.6377 | 2.536 | 3 | 1 | 17 | 25.17 |
OC1=C(N=CS1)C(=C)C#C | C#CC(=C)c1ncsc1O | false | CCC(C)C1CCCC1C | c1cscn1 | 151.19 | 41.6458 | 1.4951 | 3 | 1 | 15 | 33.12 |
CC1=CN2CCCN=C2S1 | CC1=CN2CCCN=C2S1 | true | CC1CC2CCCCC2C1 | C1=CN2CCCN=C2S1 | 154.238 | 44.973 | 1.6562 | 3 | 0 | 20 | 15.6 |
ON=C(C=C)C1=NC=NS1 | C=CC(=NO)c1ncns1 | false | CCC(CC)C1CCCC1 | c1ncsn1 | 155.182 | 38.4295 | 0.9024 | 5 | 1 | 15 | 58.37 |
CC(OCCO)S(C)(=O)=O | CC(OCCO)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 168.214 | 37.3436 | -0.6141 | 4 | 1 | 22 | 63.6 | |
CC(C)CNC1=NC=CS1 | CC(C)CNc1nccs1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 156.254 | 45.4417 | 2.211 | 3 | 1 | 22 | 24.92 |
CNC1=C(NC=N)C=CS1 | CNc1sccc1NC=N | false | CCCC1CCCC1CC | c1ccsc1 | 155.226 | 46.2721 | 1.80877 | 3 | 3 | 19 | 47.91 |
CN1CC2(CC2)NS1(=O)=O | CN1CC2(CC2)NS1(=O)=O | true | CC1CC2(CC2)CC1(C)C | O=S1(=O)NCC2(CC2)N1 | 162.214 | 36.6505 | -0.7012 | 2 | 1 | 20 | 49.41 |
CNC=C1COCS1(=O)=O | CNC=C1COCS1(=O)=O | true | CCCC1CCCC1(C)C | C=C1COCS1(=O)=O | 163.198 | 36.8815 | -0.5503 | 4 | 1 | 19 | 55.4 |
NC1=C(SC(C=C)=N1)C=O | C=Cc1nc(N)c(C=O)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 154.194 | 42.0049 | 1.1808 | 4 | 1 | 16 | 55.98 |
CNCCN(O)S(C)(=O)=O | CNCCN(O)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 168.218 | 37.263 | -1.1434 | 4 | 2 | 22 | 69.64 | |
O=S1(=O)NC=CC2CCN12 | O=S1(=O)NC=CC2CCN21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)NC=CC2CCN21 | 160.198 | 36.3065 | -0.5776 | 2 | 1 | 18 | 49.41 |
CCOC1=NC(=CS1)C#N | CCOc1nc(C#N)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 154.194 | 37.998 | 1.41348 | 4 | 0 | 16 | 45.91 |
CCCS(=O)(=O)C(C)=CC | CC=C(C)S(=O)(=O)CCC | false | CCCC(C)(C)C(C)CC | 162.254 | 43.5088 | 1.7349 | 2 | 0 | 24 | 34.14 | |
CC=CNC1=NOC=C1Cl | CC=CNc1nocc1Cl | false | CCCCC1CCCC1C | c1cnoc1 | 158.588 | 39.9497 | 2.2735 | 3 | 1 | 17 | 38.06 |
C#CCC1=CSC=C1C#C | C#CCc1cscc1C#C | false | CCCC1CCCC1CC | c1ccsc1 | 146.214 | 44.791 | 1.9051 | 1 | 0 | 16 | 0 |
CC#CC1=C(Cl)C(=O)NN1 | CC#Cc1[nH][nH]c(=O)c1Cl | false | CCCC1CCC(C)C1C | O=c1cc[nH][nH]1 | 156.572 | 38.9754 | 0.7278 | 1 | 2 | 15 | 48.65 |
CCC1=CS(=O)(=O)C(=C)C1 | C=C1CC(CC)=CS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | C=C1CC=CS1(=O)=O | 158.222 | 41.0508 | 1.6125 | 2 | 0 | 20 | 34.14 |
CC(OC1=NSN=C1)C=C | C=CC(C)Oc1cnsn1 | false | CCC(C)CC1CCCC1 | c1cnsn1 | 156.21 | 40.196 | 1.4914 | 4 | 0 | 18 | 35.01 |
N=CN1CCOS(=O)(=O)C1 | N=CN1CCOS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CNCCO1 | 164.186 | 35.2285 | -0.78703 | 4 | 1 | 18 | 70.46 |
OCCC1=CS(=O)(=O)N=C1 | O=S1(=O)C=C(CCO)C=N1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CC=N1 | 161.182 | 37.1976 | -0.3331 | 3 | 1 | 17 | 66.73 |
C#CCCOC1=CN=NS1 | C#CCCOc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 154.194 | 38.854 | 0.9402 | 4 | 0 | 16 | 35.01 |
CC1CN=C(C)NS1(=O)=O | CC1=NCC(C)S(=O)(=O)N1 | false | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CCN=CN1 | 162.214 | 39.4935 | -0.2737 | 3 | 1 | 20 | 58.53 |
C=C(C1CC1)S(=O)(=O)C#N | C=C(C1CC1)S(=O)(=O)C#N | true | CCC(C)(C)C(C)C1CC1 | C1CC1 | 157.194 | 36.3968 | 0.80598 | 3 | 0 | 17 | 57.93 |
CC(=C)C1=CC(CN)=CS1 | C=C(C)c1cc(CN)cs1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 153.25 | 46.9184 | 2.2399 | 2 | 1 | 21 | 26.02 |
OC1CC11NC(=S)NC1=C | C=C1NC(=S)NC12CC2O | false | CC1CC(C)C2(C1)CC2C | C=C1NC(=S)NC12CC2 | 156.21 | 41.3642 | -0.5188 | 2 | 3 | 18 | 44.29 |
OC12CN(C1)C1=CSC=C21 | OC12CN(C1)c1cscc12 | false | CC12CC(C1)C1CCCC12 | c1scc2c1C1CN2C1 | 153.206 | 40.4288 | 0.7693 | 3 | 1 | 17 | 23.47 |
O=S1(=O)CCNCC=NN1 | O=S1(=O)CCNCC=NN1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CCNCC=NN1 | 163.202 | 38.2842 | -1.5052 | 4 | 2 | 19 | 70.56 |
CN(C=CS(N)(=O)=O)N=C | C=NN(C)C=CS(N)(=O)=O | false | CCC(C)CCC(C)(C)C | 163.202 | 39.5592 | -0.7065 | 4 | 1 | 19 | 75.76 | |
CC1=NC(C)=C(OC=O)S1 | Cc1nc(C)c(OC=O)s1 | false | CCCC1CC(C)CC1C | c1cscn1 | 157.194 | 38.28 | 1.29514 | 4 | 0 | 17 | 39.19 |
NC1=NC2=C(S1)C(=C)C=C2 | C=C1C=Cc2nc(N)sc21 | false | CC1CC2CCC(C)C2C1 | C=C1C=Cc2ncsc21 | 150.206 | 44.5944 | 1.7653 | 3 | 1 | 16 | 38.91 |
CC1CNS(=O)(=O)C=CC1 | CC1CC=CS(=O)(=O)NC1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)C=CCCCN1 | 161.226 | 39.8435 | 0.4593 | 2 | 1 | 21 | 46.17 |
CCC1=CC=C(NC=O)S1 | CCc1ccc(NC=O)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 155.222 | 43.3837 | 1.8788 | 2 | 1 | 19 | 29.1 |
CC(O)CC1=CC(Cl)=CN1 | CC(O)Cc1cc(Cl)c[nH]1 | false | CC(C)CC1CCC(C)C1 | c1cc[nH]c1 | 159.616 | 41.1875 | 1.5914 | 1 | 2 | 20 | 36.02 |
CCC1=NC(=O)NS1(=O)=O | CCC1=NC(=O)NS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=C1N=CS(=O)(=O)N1 | 162.17 | 35.1775 | -0.1521 | 3 | 1 | 16 | 75.6 |
C=C1C=COC2=C1SC=C2 | C=C1C=COc2ccsc21 | false | CC1CCCC2CCCC12 | C=C1C=COc2ccsc21 | 150.202 | 43.121 | 2.6674 | 2 | 0 | 16 | 9.23 |
CC1=C(C=CC#C)N=CS1 | C#CC=Cc1ncsc1C | false | CCCCC1CCCC1C | c1cscn1 | 149.218 | 44.718 | 2.09792 | 2 | 0 | 17 | 12.89 |
CN(C)N(C1CC1)C(N)=S | CN(C)N(C(N)=S)C1CC1 | false | CC(C)C(C(C)C)C1CC1 | C1CC1 | 159.258 | 45.3334 | 0.171 | 2 | 1 | 23 | 32.5 |
CC(CN)COS(N)(=O)=O | CC(CN)COS(N)(=O)=O | true | CCC(C)CCC(C)(C)C | 168.218 | 37.2776 | -1.1987 | 4 | 2 | 22 | 95.41 | |
CC(=C)N1C=CCNC1=S | C=C(C)N1C=CCNC1=S | false | CC(C)C1CCCCC1C | S=C1NC=CCN1 | 154.238 | 46.3937 | 1.2238 | 1 | 1 | 20 | 15.27 |
CNC1=C(C)SC(=O)N1C | CNc1c(C)sc(=O)n1C | false | CCC1C(C)CC(C)C1C | O=c1[nH]ccs1 | 158.226 | 43.8437 | 0.79692 | 4 | 1 | 20 | 34.03 |
ClC1=CN=NC2=C1OC=C2 | Clc1cnnc2ccoc12 | false | CC1CCCC2CCCC12 | c1cc2occc2nn1 | 154.556 | 36.814 | 1.8762 | 3 | 0 | 13 | 38.92 |
OCC1=NSN=C1[N+]([O-])=O | O=[N+]([O-])c1nsnc1CO | false | CCC1CCCC1C(C)C | c1cnsn1 | 161.142 | 32.4862 | -0.0614 | 6 | 1 | 13 | 89.15 |
CC1=CN=C(C=C1Cl)C#N | Cc1cnc(C#N)cc1Cl | false | CCC1CCC(C)C(C)C1 | c1ccncc1 | 152.584 | 38.699 | 1.9151 | 2 | 0 | 15 | 36.68 |
O=S1(=O)NN=CC2NCC12 | O=S1(=O)NN=CC2NCC21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)NN=CC2NCC21 | 161.186 | 36.1262 | -1.7544 | 4 | 2 | 17 | 70.56 |
CNCC(=O)C1=CSN=C1 | CNCC(=O)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 156.21 | 40.3712 | 0.5452 | 4 | 1 | 18 | 41.99 |
O=S1(=O)NOCCC2CC12 | O=S1(=O)NOCCC2CC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)NOCCC2CC21 | 163.198 | 34.5195 | -0.3704 | 3 | 1 | 19 | 55.4 |
CCON=C1OC(C)=CS1 | CCON=c1oc(C)cs1 | false | CCCCC1CCC(C)C1 | N=c1occs1 | 159.21 | 38.511 | 1.50172 | 4 | 0 | 19 | 34.73 |
CNCCC1=CSC(N)=C1 | CNCCc1csc(N)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 156.254 | 46.3621 | 1.0922 | 3 | 2 | 22 | 38.05 |
C=CC1(CCS1(=O)=O)C=C | C=CC1(C=C)CCS1(=O)=O | false | CCC1(CC)CCC1(C)C | O=S1(=O)CCC1 | 158.222 | 41.5288 | 0.9157 | 2 | 0 | 20 | 34.14 |
CC1C2CCC1S(=O)(=O)C2 | CC1C2CCC1S(=O)(=O)C2 | true | CC1C2CCC1C(C)(C)C2 | O=S1(=O)CC2CCC1C2 | 160.238 | 39.4628 | 0.8295 | 2 | 0 | 22 | 34.14 |
NC(=S)N(C=N)C=CC#N | N#CC=CN(C=N)C(N)=S | false | CCCCC(CC)C(C)C | 154.198 | 42.1611 | 0.17635 | 3 | 2 | 16 | 76.9 | |
NCC1(CS(O)(=O)=O)CC1 | NCC1(CS(=O)(=O)O)CC1 | false | CCC1(CC(C)(C)C)CC1 | C1CC1 | 165.214 | 37.137 | -0.3869 | 3 | 2 | 21 | 80.39 |
COCCC1=NSC=C1Cl | COCCc1nscc1Cl | false | CCCCC1CCCC1C | c1cnsc1 | 177.656 | 42.704 | 1.9854 | 3 | 0 | 18 | 22.12 |
CC1CC2=C(CO1)N=CS2 | CC1Cc2scnc2CO1 | false | CC1CCC2CCCC2C1 | c1nc2c(s1)CCOC2 | 155.222 | 40.069 | 1.6043 | 3 | 0 | 19 | 22.12 |
CCC1=NN=C(N)S1(=O)=O | CCC1=NN=C(N)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)C=NN=C1 | 161.186 | 38.2682 | -0.547 | 5 | 1 | 17 | 84.88 |
NN1CCCC(=O)NC1=S | NN1CCCC(=O)NC1=S | true | CC1CCCC(C)C(C)C1 | O=C1CCCNC(=S)N1 | 159.214 | 40.8681 | -0.643 | 3 | 2 | 19 | 58.36 |
CC1=C(O)C=C(S1)C(N)=N | Cc1sc(C(=N)N)cc1O | false | CC(C)C1CC(C)C(C)C1 | c1ccsc1 | 156.21 | 41.7369 | 1.04619 | 3 | 3 | 18 | 70.1 |
CC1(C)CC2=CC(Cl)=CN12 | CC1(C)Cc2cc(Cl)cn21 | false | CC1CC2CC(C)(C)C2C1 | c1cc2n(c1)CC2 | 155.628 | 42.468 | 2.4327 | 1 | 0 | 20 | 4.93 |
NC(=S)N1NCC2OCC12 | NC(=S)N1NCC2OCC21 | false | CC(C)C1CCC2CCC21 | C1OC2CNNC12 | 159.214 | 40.1551 | -1.1824 | 3 | 2 | 19 | 50.52 |
CC1(C)CC2=CSN=C2O1 | CC1(C)Cc2csnc2O1 | false | CC1(C)CC2CCCC2C1 | c1snc2c1CCO2 | 155.222 | 40.525 | 1.8566 | 3 | 0 | 19 | 22.12 |
NN=C(C=C)C1=NSC=C1 | C=CC(=NN)c1ccsn1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 153.21 | 43.0354 | 0.9919 | 4 | 1 | 17 | 51.27 |
C=CCC=CC1=CN=CS1 | C=CCC=Cc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 151.234 | 45.962 | 2.7324 | 2 | 0 | 19 | 12.89 |
CC1=CN=C(CCC=C)S1 | C=CCCc1ncc(C)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 153.25 | 45.369 | 2.57012 | 2 | 0 | 21 | 12.89 |
CCNC(CC)S(O)(=O)=O | CCNC(CC)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 167.23 | 39.3043 | 0.2198 | 3 | 2 | 23 | 66.4 | |
O=S1(=O)NCC11NCC=C1 | O=S1(=O)NCC12C=CCN2 | false | CC1(C)CCC12CCCC2 | O=S1(=O)NCC12C=CCN2 | 160.198 | 36.7962 | -1.2249 | 3 | 2 | 18 | 58.2 |
CCS(=O)(=O)CCC(C)O | CCS(=O)(=O)CCC(C)O | true | CCC(C)(C)CCC(C)C | 166.242 | 40.6256 | 0.192 | 3 | 1 | 24 | 54.37 | |
CC12CC(O)S(=O)(=O)C1O2 | CC12CC(O)S(=O)(=O)C1O2 | true | CC1CC2(C)CC2C1(C)C | O=S1(=O)CCC2OC21 | 164.182 | 32.8216 | -0.7617 | 4 | 1 | 18 | 66.9 |
CC1CNC2=C1SC=C2C | Cc1csc2c1NCC2C | false | CC1CCC2C(C)CCC12 | c1cc2c(s1)CCN2 | 153.25 | 45.9607 | 2.58552 | 2 | 1 | 21 | 12.03 |
CC=C(C)NC(=S)NN=C | C=NNC(=S)NC(C)=CC | false | CCCC(C)CC(C)CC | 157.242 | 47.8494 | 0.9898 | 2 | 2 | 21 | 36.42 | |
C#CC1=NSC(=C1)C1CC1 | C#Cc1cc(C2CC2)sn1 | false | CCC1CCC(C2CC2)C1 | c1cc(C2CC2)sn1 | 149.218 | 42.024 | 2.0018 | 2 | 0 | 17 | 12.89 |
CC1NC2=C(N=CS2)C1=C | C=C1c2ncsc2NC1C | false | CC1CC2CCCC2C1C | C=C1CNc2scnc21 | 152.222 | 44.2327 | 1.9703 | 3 | 1 | 18 | 24.92 |
O=C1CCNC2=C1SN=N2 | O=C1CCNc2nnsc21 | false | CC1CCCC2CCCC12 | O=C1CCNc2nnsc21 | 155.182 | 37.3462 | 0.5364 | 5 | 1 | 15 | 54.88 |
O=C1CC(C1)C1=NSN=C1 | O=C1CC(c2cnsn2)C1 | false | CC1CC(C2CCCC2)C1 | O=C1CC(c2cnsn2)C1 | 154.194 | 36.891 | 0.9846 | 4 | 0 | 16 | 42.85 |
CC(C=NN=C)S(C)(=O)=O | C=NN=CC(C)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 162.214 | 42.3468 | 0.1059 | 4 | 0 | 20 | 58.86 | |
CC1CC(OS1(=O)=O)C#N | CC1CC(C#N)OS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCCO1 | 161.182 | 33.4848 | 0.01718 | 4 | 0 | 17 | 67.16 |
N=CNC1=CC(=CS1)C#C | C#Cc1csc(NC=N)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 150.206 | 44.6604 | 1.74837 | 2 | 2 | 16 | 35.88 |
CC1=C(SC=C1N)C1CO1 | Cc1c(N)csc1C1CO1 | false | CC1CCC(C2CC2)C1C | c1csc(C2CO2)c1 | 155.222 | 42.1614 | 1.71002 | 3 | 1 | 19 | 38.55 |
CC1=C(SC=N1)C(O)C=O | Cc1ncsc1C(O)C=O | false | CCC(C)C1CCCC1C | c1cscn1 | 157.194 | 37.8748 | 0.68382 | 4 | 1 | 17 | 50.19 |
NC1=NC2=C(CC(=O)C2)S1 | Nc1nc2c(s1)CC(=O)C2 | false | CC1CC2CC(C)CC2C1 | O=C1Cc2ncsc2C1 | 154.194 | 38.9414 | 0.393 | 4 | 1 | 16 | 55.98 |
NCC(=C)CC1=NC=NS1 | C=C(CN)Cc1ncns1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 155.226 | 41.8074 | 0.5955 | 4 | 1 | 19 | 51.8 |
O=CC1=C2C=CSN2C=N1 | O=Cc1ncn2sccc12 | false | CCC1CCC2CCCC12 | c1cc2cncn2s1 | 152.178 | 38.4565 | 1.2083 | 4 | 0 | 14 | 34.37 |
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