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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNC1=NSC=C1COC | CNc1nscc1COC | false | CCCC1CCCC1CC | c1cnsc1 | 158.226 | 42.3737 | 1.3312 | 4 | 1 | 20 | 34.15 |
OCC1=CC(Cl)=CC(=O)N1 | O=c1cc(Cl)cc(CO)[nH]1 | false | CCC1CC(C)CC(C)C1 | O=c1cccc[nH]1 | 159.572 | 37.9955 | 0.5206 | 2 | 2 | 16 | 53.09 |
C=CC1CC2CN2C(=S)N1 | C=CC1CC2CN2C(=S)N1 | true | CCC1CC(C)C2CC2C1 | S=C1NCCC2CN12 | 154.238 | 44.8297 | 0.5034 | 1 | 1 | 20 | 15.04 |
C=C1CN=C2N=CSN2O1 | C=C1CN=C2N=CSN2O1 | true | CC1CCC2CCCC2C1 | C=C1CN=C2N=CSN2O1 | 155.182 | 40.449 | 0.7934 | 5 | 0 | 15 | 37.19 |
CCOC1=C(C)SC(N)=N1 | CCOc1nc(N)sc1C | false | CCCC1CC(C)CC1C | c1cscn1 | 158.226 | 42.4324 | 1.43242 | 4 | 1 | 20 | 48.14 |
COC1=C(N=NS1)C(C)=C | C=C(C)c1nnsc1OC | false | CCC1CCCC1C(C)C | c1csnn1 | 156.21 | 41.169 | 1.5798 | 4 | 0 | 18 | 35.01 |
O=CC1=CC2=C(C1)C=CS2 | O=CC1=Cc2sccc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2sccc2C1 | 150.202 | 42.064 | 1.8865 | 2 | 0 | 16 | 17.07 |
CNC1C(CS1(=O)=O)C#N | CNC1C(C#N)CS1(=O)=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCC1 | 160.198 | 35.7375 | -0.89992 | 4 | 1 | 18 | 69.96 |
CNN=CC1=NSC=C1C | CNN=Cc1nscc1C | false | CCCCC1CCCC1C | c1cnsc1 | 155.226 | 43.5047 | 1.00482 | 4 | 1 | 19 | 37.28 |
CC1COCCCS1(=O)=O | CC1COCCCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CCCOCC1 | 164.226 | 38.6848 | 0.21 | 3 | 0 | 22 | 43.37 |
OC1=CNC(C2CN2)=C1Cl | Oc1c[nH]c(C2CN2)c1Cl | false | CC1CCC(C2CC2)C1C | c1c[nH]c(C2CN2)c1 | 158.588 | 38.2112 | 1.018 | 2 | 3 | 17 | 57.96 |
ClC1=C(CC2CC2)SN=C1 | Clc1cnsc1CC1CC1 | false | CC1CCCC1CC1CC1 | c1cc(CC2CC2)sn1 | 173.668 | 43.552 | 2.749 | 2 | 0 | 18 | 12.89 |
CC1=CNS(=O)(=O)C(O)C1 | CC1=CNS(=O)(=O)C(O)C1 | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)CCC=CN1 | 163.198 | 36.4363 | -0.4683 | 3 | 2 | 19 | 66.4 |
CC=CCN1SC=NC1=O | CC=CCn1scnc1=O | false | CCCCC1CCCC1C | O=c1ncs[nH]1 | 156.21 | 41.188 | 0.8809 | 4 | 0 | 18 | 34.89 |
COC(=C)CS(=O)(=O)CO | C=C(CS(=O)(=O)CO)OC | false | CCC(C)CC(C)(C)CC | 166.198 | 37.0216 | -0.4889 | 4 | 1 | 20 | 63.6 | |
CC(C)(N)C1=NSC=C1O | CC(C)(N)c1nscc1O | false | CC1CCCC1C(C)(C)C | c1cnsc1 | 158.226 | 40.9922 | 1.0425 | 4 | 2 | 20 | 59.14 |
CCCCS(=O)(=O)C=CN | CCCCS(=O)(=O)C=CN | true | CCCCC(C)(C)CCC | 163.242 | 42.0222 | 0.6312 | 3 | 1 | 23 | 60.16 | |
NN=C1C=C(O)NC=C1Cl | NN=c1cc(O)[nH]cc1Cl | false | CCC1CC(C)CCC1C | N=c1cc[nH]cc1 | 159.576 | 37.2179 | 0.1481 | 3 | 3 | 16 | 74.4 |
CC1=C(N)N2C=CSC2=N1 | Cc1nc2sccn2c1N | false | CC1CC2CCCC2C1C | c1cn2ccsc2n1 | 153.21 | 42.2184 | 1.28642 | 4 | 1 | 17 | 43.32 |
O=S1(=O)CCC2=C1C=NN2 | O=S1(=O)CCc2[nH]ncc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCc2[nH]ncc21 | 158.182 | 34.3445 | -0.2605 | 3 | 1 | 16 | 62.82 |
CCCN(C)C1=CN=NS1 | CCCN(C)c1cnns1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 157.242 | 43.47 | 1.3843 | 4 | 0 | 21 | 29.02 |
OCC1CC1C1=CSN=N1 | OCC1CC1c1csnn1 | false | CCC1CC1C1CCCC1 | c1snnc1C1CC1 | 156.21 | 37.8428 | 0.6339 | 4 | 1 | 18 | 46.01 |
OCCC=CS(=O)(=O)C=O | O=CS(=O)(=O)C=CCCO | false | CCCCCC(C)(C)CC | 164.182 | 36.5131 | -0.5125 | 4 | 1 | 18 | 71.44 | |
CC1=C(NCCO)SN=N1 | Cc1nnsc1NCCO | false | CCCCC1CCCC1C | c1csnn1 | 159.214 | 40.2215 | 0.25072 | 5 | 2 | 19 | 58.04 |
OC1=CSC2=C1C(=O)NC2 | O=C1NCc2scc(O)c21 | false | CC1CCC2CCC(C)C12 | O=C1NCc2sccc21 | 155.178 | 37.154 | 0.6971 | 3 | 2 | 15 | 49.33 |
N=C1NC(=S)NCCC=C1 | N=C1C=CCCNC(=S)N1 | false | CC1CCCCCC(C)C1 | N=C1C=CCCNC(=S)N1 | 155.226 | 45.2201 | 0.38767 | 2 | 3 | 19 | 47.91 |
O=S1(=O)CNC11CCC=C1 | O=S1(=O)CNC12C=CCC2 | false | CC1(C)CCC12CCCC2 | O=S1(=O)CNC12C=CCC2 | 159.21 | 38.0275 | 0.0082 | 3 | 1 | 19 | 46.17 |
CC(C)=CC1=CNC(=N)S1 | CC(C)=Cc1c[nH]c(=N)s1 | false | CC(C)CC1CCC(C)C1 | N=c1[nH]ccs1 | 154.238 | 43.8494 | 1.97887 | 2 | 2 | 20 | 39.64 |
NNC1=NSC2=C1COC2 | NNc1nsc2c1COC2 | false | CCC1CCC2CCCC12 | c1nsc2c1COC2 | 157.198 | 38.4171 | 0.4589 | 5 | 2 | 17 | 60.17 |
CC(O)(CN)CS(N)(=O)=O | CC(O)(CN)CS(N)(=O)=O | true | CCC(C)(C)CC(C)(C)C | 168.218 | 37.6524 | -2.0154 | 4 | 3 | 22 | 106.41 | |
CC1=CC(=O)N=CS1(=O)=O | CC1=CC(=O)N=CS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | O=C1C=CS(=O)(=O)C=N1 | 159.166 | 36.1758 | -0.1265 | 3 | 0 | 15 | 63.57 |
CN(C)CC1CN1C(N)=S | CN(C)CC1CN1C(N)=S | true | CC(C)CC1CC1C(C)C | C1CN1 | 159.258 | 45.8334 | -0.5242 | 2 | 1 | 23 | 32.27 |
CC1C=CC(C=O)S1(=O)=O | CC1C=CC(C=O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CC=CC1 | 160.194 | 37.3738 | -0.073 | 3 | 0 | 18 | 51.21 |
C=NNS(=O)(=O)CCC#N | C=NNS(=O)(=O)CCC#N | true | CCCCC(C)(C)CCC | 161.186 | 36.7015 | -0.56492 | 4 | 1 | 17 | 82.32 | |
C1OCC1NC1=CC=CS1 | c1csc(NC2COC2)c1 | false | C1CCC(CC2CCC2)C1 | c1csc(NC2COC2)c1 | 155.222 | 42.5487 | 1.5588 | 3 | 1 | 19 | 21.26 |
CNN1CC(NC1=S)C=C | C=CC1CN(NC)C(=S)N1 | false | CCC1CC(C)C(CC)C1 | S=C1NCCN1 | 157.242 | 45.4844 | -0.1345 | 2 | 2 | 21 | 27.3 |
NS(=O)(=O)NC(=N)C1CC1 | N=C(NS(N)(=O)=O)C1CC1 | false | CC(CC(C)(C)C)C1CC1 | C1CC1 | 163.202 | 36.6936 | -0.83323 | 3 | 3 | 19 | 96.04 |
CCCCC1=NSNC1=O | CCCCc1ns[nH]c1=O | false | CCCCC1CCCC1C | O=c1cns[nH]1 | 158.226 | 41.3467 | 1.174 | 3 | 1 | 20 | 45.75 |
NS(=O)(=O)C=CC#CC#C | C#CC#CC=CS(N)(=O)=O | false | CCCCCCC(C)(C)C | 155.178 | 38.8562 | -0.5748 | 2 | 1 | 15 | 60.16 | |
ClC1=C2C=CN=C2NN=C1 | Clc1cn[nH]c2nccc1-2 | false | CC1CCCC2CCCC12 | c1cc2ccnc-2[nH]n1 | 153.572 | 38.0147 | 1.5629 | 2 | 1 | 14 | 41.57 |
CN1C=C(C)C=C(Cl)C1=O | Cc1cc(Cl)c(=O)n(C)c1 | false | CC1CC(C)C(C)C(C)C1 | O=c1cccc[nH]1 | 157.6 | 41.43 | 1.34712 | 2 | 0 | 18 | 22 |
CCCN=C1CNC(=S)N1 | CCCN=C1CNC(=S)N1 | true | CCCCC1CCC(C)C1 | N=C1CNC(=S)N1 | 157.242 | 46.3294 | 0.2726 | 2 | 2 | 21 | 36.42 |
CC1=NS(=O)(=O)C(C)=C1N | CC1=NS(=O)(=O)C(C)=C1N | true | CC1CC(C)(C)C(C)C1C | O=S1(=O)C=CC=N1 | 160.198 | 38.9162 | -0.0191 | 3 | 1 | 18 | 72.52 |
O=CC1=CN2SN=CC2=N1 | O=Cc1cn2sncc2n1 | false | CCC1CC2CCCC2C1 | c1cn2sncc2n1 | 153.166 | 36.2515 | 0.6033 | 5 | 0 | 13 | 47.26 |
NC1=CSC(CO)=C1CO | Nc1csc(CO)c1CO | false | CCC1CCC(C)C1CC | c1ccsc1 | 159.21 | 40.577 | 0.3149 | 4 | 3 | 19 | 66.48 |
CC1=CS(=O)(=O)C(O)C1=C | C=C1C(C)=CS(=O)(=O)C1O | false | CC1CC(C)(C)C(C)C1C | C=C1C=CS(=O)(=O)C1 | 160.194 | 37.8236 | 0.1932 | 3 | 1 | 18 | 54.37 |
OC12COC(C1)S(=O)(=O)C2 | O=S1(=O)CC2(O)COC1C2 | false | CC12CCC(C1)C(C)(C)C2 | O=S1(=O)CC2COC1C2 | 164.182 | 33.0936 | -1.1077 | 4 | 1 | 18 | 63.6 |
NC1C2CC1NS(=O)(=O)N2 | NC1C2CC1NS(=O)(=O)N2 | true | CC1C2CC1CC(C)(C)C2 | O=S1(=O)NC2CC(C2)N1 | 163.202 | 35.3596 | -2.1078 | 3 | 3 | 19 | 84.22 |
ON=C1C=CC2=C1SC=N2 | ON=C1C=Cc2ncsc21 | false | CCC1CCC2CCCC12 | N=C1C=Cc2ncsc21 | 152.178 | 39.4715 | 1.3482 | 4 | 1 | 14 | 45.48 |
CC1=CN=C(S1)C=CC=O | Cc1cnc(C=CC=O)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 153.206 | 41.949 | 1.66362 | 3 | 0 | 17 | 29.96 |
CC=NN1SC(C)=CC1=O | CC=Nn1sc(C)cc1=O | false | CCCC1CC(C)CC1C | O=c1ccs[nH]1 | 156.21 | 42.88 | 1.07202 | 4 | 0 | 18 | 34.36 |
CCC1=C(Cl)C(=O)NC=C1 | CCc1cc[nH]c(=O)c1Cl | false | CCC1CCCC(C)C1C | O=c1cccc[nH]1 | 157.6 | 41.4507 | 1.5907 | 1 | 1 | 18 | 32.86 |
COCC(=O)C1=CC=CS1 | COCC(=O)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 156.206 | 40.5255 | 1.5772 | 3 | 0 | 18 | 26.3 |
CN1C(CO)C1S(C)(=O)=O | CN1C(CO)C1S(C)(=O)=O | true | CCC1C(C)C1C(C)(C)C | C1CN1 | 165.214 | 37.2686 | -1.3366 | 4 | 1 | 21 | 57.38 |
CC12CC1C(=N)NS2(=O)=O | CC12CC1C(=N)NS2(=O)=O | true | CC1CC(C)(C)C2(C)CC12 | N=C1NS(=O)(=O)C2CC12 | 160.198 | 36.2942 | -0.32473 | 3 | 2 | 18 | 70.02 |
CCN(CC=C)C(=S)NC | C=CCN(CC)C(=S)NC | false | CCCC(CC)C(C)CC | 158.27 | 49.1017 | 0.9986 | 1 | 1 | 24 | 15.27 | |
CNC(C)(CN)S(N)(=O)=O | CNC(C)(CN)S(N)(=O)=O | true | CCC(C)(CC)C(C)(C)C | 167.234 | 39.6263 | -1.8308 | 4 | 3 | 23 | 98.21 | |
C=NOC1CS(=O)(=O)C=C1 | C=NOC1C=CS(=O)(=O)C1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CCC1 | 161.182 | 37.3488 | -0.0707 | 4 | 0 | 17 | 55.73 |
C1C2CC1C1=C(N2)C=CS1 | c1cc2c(s1)C1CC(C1)N2 | false | C1CC2CC3CC(C3)C2C1 | c1cc2c(s1)C1CC(C1)N2 | 151.234 | 43.7047 | 2.4196 | 2 | 1 | 19 | 12.03 |
COC(C)=NN(C)C(N)=S | COC(C)=NN(C)C(N)=S | true | CCC(C)CC(C)C(C)C | 161.23 | 44.6664 | 0.1416 | 3 | 1 | 21 | 50.85 | |
CNC(=S)N(OC)C(C)C | CNC(=S)N(OC)C(C)C | true | CCC(C)C(CC)C(C)C | 162.258 | 45.6417 | 0.7625 | 2 | 1 | 24 | 24.5 | |
CON=C1SC=CN1C=C | C=Cn1ccsc1=NOC | false | CCCC1CCCC1CC | N=c1[nH]ccs1 | 156.21 | 41.268 | 1.1122 | 4 | 0 | 18 | 26.52 |
NCCC#CC1=CSN=N1 | NCCC#Cc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 153.21 | 40.4584 | 0.2384 | 4 | 1 | 17 | 51.8 |
CN1C(C)=CC(Cl)=CC1=N | Cc1cc(Cl)cc(=N)n1C | false | CC1CC(C)C(C)C(C)C1 | N=c1cccc[nH]1 | 156.616 | 41.0147 | 1.46639 | 2 | 1 | 19 | 28.78 |
S=C1NC2C3CC(N1)C2N3 | S=C1NC2CC3NC2C3N1 | false | CC1CC2CC3CC2C3C1 | S=C1NC2CC3NC2C3N1 | 155.226 | 41.7741 | -1.0546 | 2 | 3 | 19 | 36.09 |
CC1=CC(O)=C2SC=CN12 | Cc1cc(O)c2sccn12 | false | CC1CC(C)C2CCCC12 | c1cc2sccn2c1 | 153.206 | 41.6758 | 2.01482 | 3 | 1 | 17 | 24.64 |
CCOC(C)C1=NSN=C1 | CCOC(C)c1cnsn1 | false | CCCC(C)C1CCCC1 | c1cnsn1 | 158.226 | 39.95 | 1.6356 | 4 | 0 | 20 | 35.01 |
C=CC1CCS(=O)(=O)CN1 | C=CC1CCS(=O)(=O)CN1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)CCCNC1 | 161.226 | 40.3915 | -0.0934 | 3 | 1 | 21 | 46.17 |
CN1SC2=C(CC=C2)C1=N | Cn1sc2c(c1=N)CC=C2 | false | CC1CC2CCCC2C1C | N=c1[nH]sc2c1CC=C2 | 152.222 | 41.8827 | 1.13537 | 3 | 1 | 18 | 28.78 |
CC1CC1N1C=CSC1=N | CC1CC1n1ccsc1=N | false | CC1CCCC1C1CC1C | N=c1sccn1C1CC1 | 154.238 | 40.9817 | 1.60997 | 3 | 1 | 20 | 28.78 |
CC12CC(C(=C)O1)S2(=O)=O | C=C1OC2(C)CC1S2(=O)=O | false | CC1CC2(C)CC1C2(C)C | C=C1OC2CC1S2(=O)=O | 160.194 | 35.9548 | 0.4336 | 3 | 0 | 18 | 43.37 |
CC1(N)CC1ONC(N)=S | CC1(N)CC1ONC(N)=S | true | CC(C)CCC1CC1(C)C | C1CC1 | 161.23 | 42.0035 | -0.7591 | 3 | 3 | 21 | 73.3 |
CCN(C)C1=C(Cl)C=CO1 | CCN(C)c1occc1Cl | false | CCC(C)C1CCCC1C | c1ccoc1 | 159.616 | 42.662 | 2.3891 | 2 | 0 | 20 | 16.38 |
C=CC1OC=NNS1(=O)=O | C=CC1OC=NNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)COC=NN1 | 162.17 | 35.6175 | -0.6086 | 4 | 1 | 16 | 67.76 |
CC(=N)NC1=CC(C)=CS1 | CC(=N)Nc1cc(C)cs1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 154.238 | 46.0794 | 2.46559 | 2 | 2 | 20 | 35.88 |
CNC(=S)NC=CC1CO1 | CNC(=S)NC=CC1CO1 | true | CCC(C)CCCC1CC1 | C1CO1 | 158.226 | 43.6734 | -0.0072 | 2 | 2 | 20 | 36.59 |
CC1(CONC(N)=S)CC1 | CC1(CONC(N)=S)CC1 | true | CC(C)CCCC1(C)CC1 | C1CC1 | 160.242 | 43.2141 | 0.5513 | 2 | 2 | 22 | 47.28 |
O=S1(=O)OC2CC1NCC2 | O=S1(=O)OC2CCNC1C2 | false | CC1(C)CC2CCCC1C2 | O=S1(=O)OC2CCNC1C2 | 163.198 | 34.8175 | -0.5755 | 4 | 1 | 19 | 55.4 |
CC12COCC(N1)S2(=O)=O | CC12COCC(N1)S2(=O)=O | true | CC12CCCC(C1)C2(C)C | O=S1(=O)C2COCC1N2 | 163.198 | 35.0675 | -0.9231 | 4 | 1 | 19 | 55.4 |
CNC(C)C1=C(O)SC=C1 | CNC(C)c1ccsc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 157.238 | 43.4585 | 1.7341 | 3 | 2 | 21 | 32.26 |
CC1=C2CCCN2SC1=O | Cc1c2n(sc1=O)CCC2 | false | CC1CC2CCCC2C1C | O=c1cc2n(s1)CCC2 | 155.222 | 41.637 | 1.16442 | 3 | 0 | 19 | 22 |
CONC1=CC=C(Cl)C=N1 | CONc1ccc(Cl)cn1 | false | CCCC1CCC(C)CC1 | c1ccncc1 | 158.588 | 39.8787 | 1.7083 | 3 | 1 | 17 | 34.15 |
ClC1=C(ON=C1C#N)C#C | C#Cc1onc(C#N)c1Cl | false | CCC1CCC(CC)C1C | c1cnoc1 | 152.54 | 34.163 | 1.18098 | 3 | 0 | 11 | 49.82 |
CCC=CN(C=O)C(N)=S | CCC=CN(C=O)C(N)=S | true | CCCCC(CC)C(C)C | 158.226 | 44.1194 | 0.6121 | 2 | 1 | 20 | 46.33 | |
OCC1CC2=CSC(=O)N12 | O=c1scc2n1C(CO)C2 | false | CCC1CC2CCC(C)C12 | O=c1scc2n1CC2 | 157.194 | 38.4058 | -0.0007 | 4 | 1 | 17 | 42.23 |
OCC1=CSC(CC#N)=N1 | N#CCc1nc(CO)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 154.194 | 37.3538 | 0.70148 | 4 | 1 | 16 | 56.91 |
CNC1=C2NCC2=C(N)S1 | CNc1sc(N)c2c1NC2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CN2 | 155.226 | 45.6048 | 1.2975 | 4 | 3 | 19 | 50.08 |
CN=C1SC=C(C)N1C=O | CN=c1scc(C)n1C=O | false | CCC1CCC(C)C1CC | N=c1[nH]ccs1 | 156.21 | 40.6815 | 0.42682 | 4 | 0 | 18 | 34.36 |
O=S1(=O)CC2CC(C2)CN1 | O=S1(=O)CC2CC(CN1)C2 | false | CC1(C)CCC2CC(C2)C1 | O=S1(=O)CC2CC(CN1)C2 | 161.226 | 38.0035 | -0.0544 | 2 | 1 | 21 | 46.17 |
CC(=CC=O)C1=CN=CS1 | CC(=CC=O)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 153.206 | 41.829 | 1.7453 | 3 | 0 | 17 | 29.96 |
NS(=O)(=O)C1=CN=CC=N1 | NS(=O)(=O)c1cnccn1 | false | CC(C)(C)C1CCCCC1 | c1cnccn1 | 159.17 | 33.4052 | -0.876 | 4 | 1 | 15 | 85.94 |
CC(C=O)C1=C(C)SC=N1 | Cc1scnc1C(C)C=O | false | CCC(C)C1CCCC1C | c1cscn1 | 155.222 | 41.33 | 1.75392 | 3 | 0 | 19 | 29.96 |
CC1=COCCS(=O)(=O)C1 | CC1=COCCS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CC=COCC1 | 162.21 | 38.3628 | 0.3352 | 3 | 0 | 20 | 43.37 |
O=CC1=NC2=CNSC2=N1 | O=Cc1nc2c[nH]sc-2n1 | false | CCC1CC2CCCC2C1 | c1nc2c[nH]sc-2n1 | 153.166 | 36.2692 | 0.7835 | 4 | 1 | 13 | 58.64 |
CN1SC(=O)C=C1CC=C | C=CCc1cc(=O)sn1C | false | CCCC1CC(C)CC1C | O=c1cc[nH]s1 | 155.222 | 43.461 | 1.1753 | 3 | 0 | 19 | 22 |
CC12CN1S(=O)(=O)NN=C2 | CC12C=NNS(=O)(=O)N1C2 | false | CC1(C)CCCC2(C)CC12 | O=S1(=O)NN=CC2CN21 | 161.186 | 35.6585 | -1.1055 | 3 | 1 | 17 | 61.54 |
C1OCC1OC1=CSN=C1 | c1nscc1OC1COC1 | false | C1CCC(CC2CCC2)C1 | c1nscc1OC1COC1 | 157.194 | 37.349 | 0.9207 | 4 | 0 | 17 | 31.35 |
NCC1=C(CC=C)SN=C1 | C=CCc1sncc1CN | false | CCCC1CCCC1CC | c1cnsc1 | 154.238 | 43.9064 | 1.3303 | 3 | 1 | 20 | 38.91 |
CN1SC=C2OCCN=C12 | CN1SC=C2OCCN=C21 | false | CC1CCC2CCCCC12 | C1=C2OCCN=C2NS1 | 156.21 | 41.691 | 0.8501 | 4 | 0 | 18 | 24.83 |
COC1=CS(=O)(=O)C(=O)C1 | COC1=CS(=O)(=O)C(=O)C1 | true | CCC1CC(C)C(C)(C)C1 | O=C1CC=CS1(=O)=O | 162.166 | 33.6358 | -0.1807 | 4 | 0 | 16 | 60.44 |
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