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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1=NOC(S1)=NN=C | C=NN=c1onc(CC)s1 | false | CCCC1CCC(CC)C1 | N=c1oncs1 | 157.198 | 38.87 | 0.8148 | 5 | 0 | 17 | 50.75 |
CC1=CC(Cl)=C(N1)N1CC1 | Cc1cc(Cl)c(N2CC2)[nH]1 | false | CC1CC(C)C(C2CC2)C1 | c1c[nH]c(N2CC2)c1 | 156.616 | 42.7527 | 1.79652 | 1 | 1 | 19 | 18.8 |
CC(C)=CCS(=O)(=O)C#N | CC(C)=CCS(=O)(=O)C#N | true | CCC(C)(C)CCC(C)C | 159.21 | 38.8308 | 0.84848 | 3 | 0 | 19 | 57.93 | |
CC1C2N1CS(=O)(=O)C2=O | CC1C2C(=O)S(=O)(=O)CN12 | false | CC1C2CC(C)(C)C(C)C12 | O=C1C2CN2CS1(=O)=O | 161.182 | 33.8828 | -1.0284 | 4 | 0 | 17 | 54.22 |
CC1OCS(=O)(=O)NC1=C | C=C1NS(=O)(=O)COC1C | false | CC1CCC(C)(C)CC1C | C=C1COCS(=O)(=O)N1 | 163.198 | 36.6095 | -0.2043 | 3 | 1 | 19 | 55.4 |
CCNC1=NSC(C)=C1Cl | CCNc1nsc(C)c1Cl | false | CCCC1CCC(C)C1C | c1cnsc1 | 176.672 | 46.0247 | 2.53672 | 3 | 1 | 19 | 24.92 |
CC1=C2CCON=C2SN1 | CC1=C2CCON=C2SN1 | true | CC1CCC2CCCCC12 | C1=C2CCON=C2SN1 | 156.21 | 41.4307 | 1.2456 | 4 | 1 | 18 | 33.62 |
CN1C=C(C)C2=C1SC=N2 | Cc1cn(C)c2scnc12 | false | CC1CC(C)C2CCCC12 | c1cc2ncsc2[nH]1 | 152.222 | 43.328 | 1.94322 | 3 | 0 | 18 | 17.82 |
CC=CC(C)(O)S(O)(=O)=O | CC=CC(C)(O)S(=O)(=O)O | false | CCCC(C)(C)C(C)(C)C | 166.198 | 36.9864 | 0.1588 | 3 | 2 | 20 | 74.6 | |
O=CC1C(NS1(=O)=O)C#C | C#CC1NS(=O)(=O)C1C=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 159.166 | 34.5285 | -1.5113 | 3 | 1 | 15 | 63.24 |
C=CCC1=NSC(C=C)=N1 | C=CCc1nsc(C=C)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 152.222 | 43.901 | 1.9096 | 3 | 0 | 18 | 25.78 |
NN=CN1C=CC(Cl)=C1O | NN=Cn1ccc(Cl)c1O | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 159.576 | 39.1842 | 0.5972 | 4 | 2 | 16 | 63.54 |
CN(C)S(=O)(=O)NC(C)=N | CC(=N)NS(=O)(=O)N(C)C | false | CC(C)CC(C)(C)C(C)C | 165.218 | 39.1432 | -0.62043 | 3 | 2 | 21 | 73.26 | |
O=S1(=O)CNC(CC#C)C1 | C#CCC1CS(=O)(=O)CN1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)CCNC1 | 159.21 | 39.0275 | -0.6462 | 3 | 1 | 19 | 46.17 |
CN1C=CC2CCN2C1=S | CN1C=CC2CCN2C1=S | true | CC1CCC2CCC2C1C | S=C1NC=CC2CCN12 | 154.238 | 44.612 | 0.8047 | 1 | 0 | 20 | 6.48 |
O=S1(=O)CC2C=CCON12 | O=S1(=O)CC2C=CCON21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)CC2C=CCON21 | 161.182 | 34.5058 | -0.4982 | 3 | 0 | 17 | 46.61 |
C=COCC1CNC(=S)N1 | C=COCC1CNC(=S)N1 | true | CCCCC1CCC(C)C1 | S=C1NCCN1 | 158.226 | 43.6734 | -0.0072 | 2 | 2 | 20 | 33.29 |
NC1=C2C=CSC2=C(O)O1 | Nc1oc(O)c2sccc12 | false | CC1CC(C)C2CCCC12 | c1cc2cocc2s1 | 155.178 | 40.1682 | 1.7821 | 4 | 2 | 15 | 59.39 |
OC1CNC1C1=CSN=N1 | OC1CNC1c1csnn1 | false | CC1CCC1C1CCCC1 | c1snnc1C1CCN1 | 157.198 | 36.6595 | -0.4567 | 5 | 2 | 17 | 58.04 |
CC1=C(O)N2N=CSC2=N1 | Cc1nc2scnn2c1O | false | CC1CC2CCCC2C1C | c1cn2ncsc2n1 | 155.182 | 37.2658 | 0.80482 | 5 | 1 | 15 | 50.42 |
CC1=COS(=O)(=O)CNC1 | CC1=COS(=O)(=O)CNC1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)CNCC=CO1 | 163.198 | 36.6315 | -0.2027 | 4 | 1 | 19 | 55.4 |
CC1CN2C=CSC2=NO1 | CC1CN2C=CSC2=NO1 | true | CC1CCC2CCCC2C1 | C1=CN2CCON=C2S1 | 156.21 | 41.419 | 1.1961 | 4 | 0 | 18 | 24.83 |
NC1CON2C(=N)SC=C12 | N=c1scc2n1OCC2N | false | CC1CCC2C(C)CCC12 | N=c1scc2n1OCC2 | 157.198 | 36.5391 | -0.52893 | 5 | 2 | 17 | 64.03 |
CN=C1N=CSN1CC#C | C#CCn1scnc1=NC | false | CCCC1CCCC1CC | N=c1ncs[nH]1 | 153.21 | 40.424 | 0.1083 | 4 | 0 | 17 | 30.18 |
NCC1=CC2=C(NC=C2)S1 | NCc1cc2cc[nH]c2s1 | false | CCC1CC2CCCC2C1 | c1cc2ccsc2[nH]1 | 152.222 | 44.0671 | 1.6881 | 2 | 2 | 18 | 41.81 |
CC1=CC(Cl)=C(S1)[N+]([O-])=O | Cc1cc(Cl)c([N+](=O)[O-])s1 | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 177.612 | 40.7204 | 2.61812 | 3 | 0 | 14 | 43.14 |
O=CC1=CCCOS1(=O)=O | O=CC1=CCCOS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)C=CCCO1 | 162.166 | 33.6358 | -0.1807 | 4 | 0 | 16 | 60.44 |
CS(=O)(=O)C(CO)N1CC1 | CS(=O)(=O)C(CO)N1CC1 | true | CCC(C1CC1)C(C)(C)C | C1CN1 | 165.214 | 37.2906 | -1.335 | 4 | 1 | 21 | 57.38 |
N=C1COS(=O)(=O)CCN1 | N=C1COS(=O)(=O)CCN1 | true | CC1CCCC(C)(C)CC1 | N=C1COS(=O)(=O)CCN1 | 164.186 | 35.4682 | -1.08673 | 4 | 2 | 18 | 79.25 |
CC12CC(C=C1)S(=O)(=O)O2 | CC12C=CC(C1)S(=O)(=O)O2 | false | CC12CCC(C1)C(C)(C)C2 | O=S1(=O)OC2C=CC1C2 | 160.194 | 35.9548 | 0.4336 | 3 | 0 | 18 | 43.37 |
NNS(=O)(=O)CC#CCO | NNS(=O)(=O)CC#CCO | true | CCCCCC(C)(C)CC | 164.186 | 35.9717 | -2.2248 | 4 | 3 | 18 | 92.42 | |
NN=CC1=NSC(CO)=C1 | NN=Cc1cc(CO)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 157.198 | 39.8182 | -0.072 | 5 | 2 | 17 | 71.5 |
CN(C1CC1)C1=CC=NS1 | CN(c1ccns1)C1CC1 | false | CC(C1CCCC1)C1CC1 | c1cc(NC2CC2)sn1 | 154.238 | 43.539 | 1.7417 | 3 | 0 | 20 | 16.13 |
CC1CCC2=CSC(=N)N12 | CC1CCc2csc(=N)n21 | false | CC1CCC2CCC(C)C12 | N=c1scc2n1CCC2 | 154.238 | 41.1957 | 1.53627 | 3 | 1 | 20 | 28.78 |
CCC1(C)CC1S(C)(=O)=O | CCC1(C)CC1S(C)(=O)=O | true | CCC1(C)CC1C(C)(C)C | C1CC1 | 162.254 | 41.6468 | 1.2196 | 2 | 0 | 24 | 34.14 |
CC(C#N)C1=C(O)SC=N1 | CC(C#N)c1ncsc1O | false | CCC(C)C1CCCC1C | c1cscn1 | 154.194 | 37.8068 | 1.47578 | 4 | 1 | 16 | 56.91 |
CN1N2CC2(C)CS1(=O)=O | CN1N2CC2(C)CS1(=O)=O | true | CC1C2CC2(C)CC1(C)C | O=S1(=O)CC2CN2N1 | 162.214 | 36.6608 | -0.7491 | 3 | 0 | 20 | 40.39 |
CC1(C)OS(=O)(=O)OC=C1 | CC1(C)C=COS(=O)(=O)O1 | false | CC1(C)CCCC(C)(C)C1 | O=S1(=O)OC=CCO1 | 164.182 | 34.3088 | 0.5703 | 4 | 0 | 18 | 52.6 |
CNN1C(O)=CSC1=NC | CN=c1scc(O)n1NC | false | CCC1CCC(C)C1CC | N=c1[nH]ccs1 | 159.214 | 40.7455 | -0.041 | 5 | 2 | 19 | 49.55 |
C=CN=C1CCS(=O)(=O)N1 | C=CN=C1CCS(=O)(=O)N1 | true | CCCC1CCC(C)(C)C1 | N=C1CCS(=O)(=O)N1 | 160.198 | 39.1715 | -0.1485 | 3 | 1 | 18 | 58.53 |
CC1=CSC(CC#C)=C1O | C#CCc1scc(C)c1O | false | CCCC1CCC(C)C1C | c1ccsc1 | 152.218 | 43.2578 | 1.93782 | 2 | 1 | 18 | 20.23 |
NC1=C(OC(=O)S1)C1CC1 | Nc1sc(=O)oc1C1CC1 | false | CC1CC(C)C(C2CC2)C1 | O=c1oc(C2CC2)cs1 | 157.194 | 39.2424 | 1.1609 | 4 | 1 | 17 | 56.23 |
COC1=CSN(N)C1=NC | CN=c1c(OC)csn1N | false | CCC1CCC(C)C1CC | N=c1ccs[nH]1 | 159.214 | 40.4984 | -0.1975 | 5 | 1 | 19 | 52.54 |
CCC(OC)S(=O)(=O)NC | CCC(OC)S(=O)(=O)NC | true | CCC(CC)C(C)(C)CC | 167.23 | 39.0675 | -0.0819 | 3 | 1 | 23 | 55.4 | |
CCC(=C)N(O)C(=S)NC | C=C(CC)N(O)C(=S)NC | false | CCC(C)C(C)C(C)CC | 160.242 | 44.7142 | 1.1056 | 2 | 2 | 22 | 35.5 | |
COC1=CC=C2N=CSN12 | COc1ccc2ncsn12 | false | CCC1CCC2CCCC12 | c1cc2ncsn2c1 | 154.194 | 39.621 | 1.4044 | 4 | 0 | 16 | 26.53 |
OCC1=CSC2=C1SN=C2 | OCc1csc2cnsc12 | false | CCC1CCC2CCCC12 | c1cc2sncc2s1 | 171.246 | 43.4198 | 1.8501 | 4 | 1 | 15 | 33.12 |
C=C1NC(=S)NC(=N1)C#C | C#CC1=NC(=C)NC(=S)N1 | false | CCC1CC(C)CC(C)C1 | C=C1N=CNC(=S)N1 | 151.194 | 44.2774 | -0.033 | 2 | 2 | 15 | 36.42 |
COCC1CNNS1(=O)=O | COCC1CNNS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCNN1 | 166.202 | 35.7222 | -1.561 | 4 | 2 | 20 | 67.43 |
CN1CC2CCN2C(=S)N1 | CN1CC2CCN2C(=S)N1 | true | CC1CC(C)C2CCC2C1 | S=C1NNCC2CCN12 | 157.242 | 43.4747 | -0.2044 | 2 | 1 | 21 | 18.51 |
CC(=C)CC1=NSC(N)=N1 | C=C(C)Cc1nsc(N)n1 | false | CC(C)CC1CCC(C)C1 | c1ncsn1 | 155.226 | 42.8394 | 1.2389 | 4 | 1 | 19 | 51.8 |
COC1=CCNC(=S)N1C | COC1=CCNC(=S)N1C | true | CCC1CCCC(C)C1C | S=C1NC=CCN1 | 158.226 | 43.4557 | 0.2941 | 2 | 1 | 20 | 24.5 |
CC1=C(Cl)C=NN1CC#C | C#CCn1ncc(Cl)c1C | false | CCCC1CCC(C)C1C | c1cn[nH]c1 | 154.6 | 40.807 | 1.47812 | 2 | 0 | 17 | 17.82 |
CNC(=S)N(N=C)C(C)C | C=NN(C(=S)NC)C(C)C | false | CCC(C)C(CC)C(C)C | 159.258 | 48.1817 | 0.8167 | 2 | 1 | 23 | 27.63 | |
CCC1=NC(C=O)=C(N)S1 | CCc1nc(C=O)c(N)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 156.21 | 41.2919 | 1.1002 | 4 | 1 | 18 | 55.98 |
CCN(C1CC1)S(N)(=O)=O | CCN(C1CC1)S(N)(=O)=O | true | CCC(C1CC1)C(C)(C)C | C1CC1 | 164.23 | 38.5092 | -0.3258 | 2 | 1 | 22 | 63.4 |
NC(=N)S(=O)(=O)C=CC=O | N=C(N)S(=O)(=O)C=CC=O | false | CCCCC(C)(C)C(C)C | 162.17 | 36.0379 | -0.99273 | 4 | 2 | 16 | 101.08 | |
CCNC=CS(=O)(=O)CC | CCNC=CS(=O)(=O)CC | true | CCCCCC(C)(C)CC | 163.242 | 42.2775 | 0.5018 | 3 | 1 | 23 | 46.17 | |
O=S1(=O)CCNC2CC2O1 | O=S1(=O)CCNC2CC2O1 | true | CC1(C)CCCC2CC2C1 | O=S1(=O)CCNC2CC2O1 | 163.198 | 35.0675 | -0.9231 | 4 | 1 | 19 | 55.4 |
CCCNCC1=NC=NS1 | CCCNCc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 157.242 | 41.9067 | 1.0377 | 4 | 1 | 21 | 37.81 |
C=CN1OCC=CNC1=S | C=CN1OCC=CNC1=S | true | CCC1CCCCCC1C | S=C1NC=CCON1 | 156.21 | 42.8617 | 0.7653 | 2 | 1 | 18 | 24.5 |
CN(C)C1=NC=C(CN)S1 | CN(C)c1ncc(CN)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 157.242 | 44.3324 | 0.6678 | 4 | 1 | 21 | 42.15 |
C=NN1C2C=CC1S2(=O)=O | C=NN1C2C=CC1S2(=O)=O | true | CCC1C2CCC1C2(C)C | O=S1(=O)C2C=CC1N2 | 158.182 | 37.0238 | -0.4456 | 4 | 0 | 16 | 49.74 |
CCC(=C)CNNC(N)=S | C=C(CC)CNNC(N)=S | false | CCC(C)CCCC(C)C | 159.258 | 47.3548 | 0.2904 | 2 | 3 | 23 | 50.08 | |
C(CC1=NSN=C1)N1CC1 | c1nsnc1CCN1CC1 | false | C1CCC(CCC2CC2)C1 | c1nsnc1CCN1CC1 | 155.226 | 40.053 | 0.3962 | 4 | 0 | 19 | 28.79 |
CC1=CCC2=CC(=O)SN12 | CC1=CCc2cc(=O)sn21 | false | CC1CC2CCC(C)C2C1 | O=c1cc2n(s1)C=CC2 | 153.206 | 42.23 | 1.3267 | 3 | 0 | 17 | 22 |
NC1=C(N=NS1)C#CCO | Nc1snnc1C#CCO | false | CCCCC1CCCC1C | c1csnn1 | 155.182 | 38.2852 | -0.5359 | 5 | 2 | 15 | 72.03 |
CC#CC=NOS(N)(=O)=O | CC#CC=NOS(N)(=O)=O | true | CCCCCCC(C)(C)C | 162.17 | 36.1342 | -0.7844 | 4 | 1 | 16 | 81.75 | |
CCN1SN=C2CCN=C12 | CCN1SN=C2CCN=C21 | false | CCC1CCC2CCCC12 | C1CC2=NSNC2=N1 | 155.226 | 44.325 | 1.1283 | 4 | 0 | 19 | 27.96 |
ClC1=CNN(CC=O)C1=N | N=c1c(Cl)c[nH]n1CC=O | false | CCCC1CCC(C)C1C | N=c1cc[nH][nH]1 | 159.576 | 35.7114 | 0.14797 | 3 | 2 | 16 | 61.64 |
ClC1=CC=C2CNNC2=C1 | Clc1ccc2c(c1)NNC2 | false | CC1CCC2CCCC2C1 | c1ccc2c(c1)CNN2 | 154.6 | 41.9144 | 1.7701 | 2 | 2 | 17 | 24.06 |
O=S1(=O)CC2C3CC3CC12 | O=S1(=O)CC2C3CC3CC21 | false | CC1(C)CC2C3CC3CC21 | O=S1(=O)CC2C3CC3CC21 | 158.222 | 37.2788 | 0.4394 | 2 | 0 | 20 | 34.14 |
CC1=NC2CC(N1)S2(=O)=O | CC1=NC2CC(N1)S2(=O)=O | true | CC1CC2CC(C1)C2(C)C | O=S1(=O)C2CC1NC=N2 | 160.198 | 37.3575 | -0.5213 | 4 | 1 | 18 | 58.53 |
C=NOCCS(=O)(=O)C#C | C#CS(=O)(=O)CCON=C | false | CCCCCC(C)(C)CC | 161.182 | 38.1208 | -0.3759 | 4 | 0 | 17 | 55.73 | |
CC(C)NC(=S)N(C)N=C | C=NN(C)C(=S)NC(C)C | false | CCC(C)C(C)CC(C)C | 159.258 | 48.1817 | 0.8167 | 2 | 1 | 23 | 27.63 | |
CONS(=O)(=O)C1CC1N | CONS(=O)(=O)C1CC1N | true | CCCC(C)(C)C1CC1C | C1CC1 | 166.202 | 35.4449 | -1.4332 | 4 | 2 | 20 | 81.42 |
NC1(CCNS1(=O)=O)C=C | C=CC1(N)CCNS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CCCN1 | 162.214 | 38.6549 | -0.8495 | 3 | 2 | 20 | 72.19 |
ClC1=CN(C=O)N=C1C=C | C=Cc1nn(C=O)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1cn[nH]c1 | 156.572 | 39.4765 | 1.2178 | 3 | 0 | 15 | 34.89 |
NS(=O)(=O)C=C1CCCO1 | NS(=O)(=O)C=C1CCCO1 | true | CC(C)(C)CC1CCCC1 | C=C1CCCO1 | 163.198 | 36.3762 | -0.0733 | 3 | 1 | 19 | 69.39 |
CCC1=C(SC=C1)C(O)=O | CCc1ccsc1C(=O)O | false | CCC1CCCC1C(C)C | c1ccsc1 | 156.206 | 40.6563 | 2.0087 | 2 | 1 | 18 | 37.3 |
CC(O)CNC(=S)N(C)C | CC(O)CNC(=S)N(C)C | true | CC(C)CCC(C)C(C)C | 162.258 | 45.9685 | -0.1967 | 2 | 2 | 24 | 35.5 | |
C=C1OCC2NC(=S)NC12 | C=C1OCC2NC(=S)NC12 | true | CC1CC2CCC(C)C2C1 | C=C1OCC2NC(=S)NC12 | 156.21 | 41.5374 | -0.2548 | 2 | 2 | 18 | 33.29 |
CN1CC2OS(=O)(=O)CC12 | CN1CC2OS(=O)(=O)CC21 | false | CC1CC2CC(C)(C)CC12 | O=S1(=O)CC2NCC2O1 | 163.198 | 35.0778 | -0.971 | 4 | 0 | 19 | 46.61 |
O=S1(=O)C2CC=CC1CO2 | O=S1(=O)C2C=CCC1OC2 | false | CC1(C)C2CCCC1CC2 | O=S1(=O)C2C=CCC1OC2 | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 43.37 |
NC(CO)C1=CC(N)=CS1 | Nc1csc(C(N)CO)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 158.226 | 42.7456 | 0.3224 | 4 | 3 | 20 | 72.27 |
NC1=CSC(C=CCO)=C1 | Nc1csc(C=CCO)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 155.222 | 44.8512 | 1.3358 | 3 | 2 | 19 | 46.25 |
CC=CC1=NC(=N)SN1C | CC=Cc1nc(=N)sn1C | false | CCCC1CC(C)CC1C | N=c1nc[nH]s1 | 155.226 | 41.6477 | 0.99417 | 4 | 1 | 19 | 41.67 |
CNCC1OC2=NSC=C12 | CNCC1Oc2nscc21 | false | CCCC1CC2CCCC12 | c1snc2c1CO2 | 156.21 | 39.4097 | 0.796 | 4 | 1 | 18 | 34.15 |
CC1CC1(NC(N)=S)C#C | C#CC1(NC(N)=S)CC1C | false | CCC1(CC(C)C)CC1C | C1CC1 | 154.238 | 45.2661 | 0.2314 | 1 | 2 | 20 | 38.05 |
NC1C2OCC2NS1(=O)=O | NC1C2OCC2NS1(=O)=O | true | CC1C2CCC2CC1(C)C | O=S1(=O)CC2OCC2N1 | 164.186 | 33.5589 | -2.0284 | 4 | 2 | 18 | 81.42 |
CC(C)C1=CC(=N)N(C)S1 | CC(C)c1cc(=N)n(C)s1 | false | CC(C)C1CC(C)C(C)C1 | N=c1ccs[nH]1 | 156.254 | 43.2337 | 1.68947 | 3 | 1 | 22 | 28.78 |
O=S1(=O)CC2C3CC3ON12 | O=S1(=O)CC2C3CC3ON21 | false | CC1(C)CC2C3CC3CC21 | O=S1(=O)CC2C3CC3ON21 | 161.182 | 32.3938 | -0.6659 | 3 | 0 | 17 | 46.61 |
O=S1(=O)OC2CCC1OC2 | O=S1(=O)OC2CCC1OC2 | true | CC1(C)CC2CCC1CC2 | O=S1(=O)OC2CCC1OC2 | 164.182 | 32.7668 | -0.1485 | 4 | 0 | 18 | 52.6 |
CC1CS(=O)(=O)C(=C)C1O | C=C1C(O)C(C)CS1(=O)=O | false | CC1CC(C)(C)C(C)C1C | C=C1CCCS1(=O)=O | 162.21 | 38.0976 | -0.0745 | 3 | 1 | 20 | 54.37 |
CC1=NC2=C(O)SC=C2N1 | Cc1nc2c(O)scc2[nH]1 | false | CC1CC2CCC(C)C2C1 | c1nc2cscc2[nH]1 | 154.194 | 40.3725 | 1.63842 | 3 | 2 | 16 | 48.91 |
CC1=CC2=C(S1)N=C(C)O2 | Cc1nc2sc(C)cc2o1 | false | CC1CC2CC(C)CC2C1 | c1nc2sccc2o1 | 153.206 | 41.36 | 2.50614 | 3 | 0 | 17 | 26.03 |
CN(O)C(=S)N1CCCN1 | CN(O)C(=S)N1CCCN1 | true | CC(C)C(C)C1CCCC1 | C1CNNC1 | 161.23 | 41.4732 | -0.1974 | 3 | 2 | 21 | 38.74 |
CC1OC2=C(SC=C2)C1C | CC1Oc2ccsc2C1C | false | CC1CC2CCCC2C1C | c1cc2c(s1)CCO2 | 154.234 | 42.824 | 2.6325 | 2 | 0 | 20 | 9.23 |
CC1OC2COC1S2(=O)=O | CC1OC2COC1S2(=O)=O | true | CC1CC2CCC1C2(C)C | O=S1(=O)C2COC1CO2 | 164.182 | 32.9948 | -0.4977 | 4 | 0 | 18 | 52.6 |
NCC1=NC=C(S1)C1CC1 | NCc1ncc(C2CC2)s1 | false | CCC1CCC(C2CC2)C1 | c1ncc(C2CC2)s1 | 154.238 | 41.9804 | 1.4792 | 3 | 1 | 20 | 38.91 |
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