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=C(NC=O)N=C(N)S1 | Cc1sc(N)nc1NC=O | false | CCCC1CC(C)CC1C | c1cscn1 | 157.198 | 40.9501 | 0.60202 | 4 | 2 | 17 | 68.01 |
CC1=CC2OC1(C)S2(=O)=O | CC1=CC2OC1(C)S2(=O)=O | true | CC1CC2CC1(C)C2(C)C | O=S1(=O)C2C=CC1O2 | 160.194 | 35.9548 | 0.4336 | 3 | 0 | 18 | 43.37 |
NCC(=N)NC1=CSC=C1 | N=C(CN)Nc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 155.226 | 44.7228 | 1.09597 | 3 | 3 | 19 | 61.9 |
CC1=C(CN)SC(O)=C1Cl | Cc1c(CN)sc(O)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 177.656 | 43.6222 | 1.87422 | 3 | 2 | 18 | 46.25 |
COC(C)S(=O)(=O)CCO | COC(C)S(=O)(=O)CCO | true | CCCC(C)(C)C(C)CC | 168.214 | 37.3436 | -0.6141 | 4 | 1 | 22 | 63.6 | |
CC(C=O)S(=O)(=O)NC=N | CC(C=O)S(=O)(=O)NC=N | true | CCCC(C)(C)C(C)CC | 164.186 | 36.3652 | -0.89973 | 4 | 2 | 18 | 87.09 | |
O=S1(=O)N=CC2=NCCN12 | O=S1(=O)N=CC2=NCCN21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)N=CC2=NCCN21 | 159.17 | 36.4198 | -0.9703 | 3 | 0 | 15 | 62.1 |
CC(C#N)N(C)NC(N)=S | CC(C#N)N(C)NC(N)=S | true | CCC(C)C(C)CC(C)C | 158.23 | 42.7591 | -0.42152 | 3 | 2 | 20 | 65.08 | |
OC1CCS(=O)(=O)C11CN1 | O=S1(=O)CCC(O)C12CN2 | false | CC1CCC(C)(C)C12CC2 | O=S1(=O)CCCC12CN2 | 163.198 | 35.1443 | -1.5347 | 4 | 2 | 19 | 76.31 |
CCC=CC1=NC(N)=NS1 | CCC=Cc1nc(N)ns1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 155.226 | 43.6464 | 1.5435 | 4 | 1 | 19 | 51.8 |
CC#CC(C)=CS(C)(=O)=O | CC#CC(C)=CS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 158.222 | 42.0508 | 0.9581 | 2 | 0 | 20 | 34.14 | |
CC1=CC2=C(S1)N=NN2O | Cc1cc2c(nnn2O)s1 | false | CC1CC2CCC(C)C2C1 | c1cc2[nH]nnc2s1 | 155.182 | 37.3265 | 1.03852 | 5 | 1 | 15 | 50.94 |
CCCCOC1=NSC=N1 | CCCCOc1ncsn1 | false | CCCCCC1CCCC1 | c1ncsn1 | 158.226 | 40.312 | 1.717 | 4 | 0 | 20 | 35.01 |
OC1=CSC=C1C=NN=C | C=NN=Cc1cscc1O | false | CCCCC1CCCC1C | c1ccsc1 | 154.194 | 43.1268 | 1.4882 | 4 | 1 | 16 | 44.95 |
CC1(C)CN=CNC(=S)N1 | CC1(C)CN=CNC(=S)N1 | true | CC1CCCCC(C)(C)C1 | S=C1NC=NCCN1 | 157.242 | 46.3074 | 0.271 | 2 | 2 | 21 | 36.42 |
ClC1=CC=C2CCN2C1=O | O=c1c(Cl)ccc2n1CC2 | false | CC1CCC2CCC2C1C | O=c1cccc2n1CC2 | 155.584 | 39.416 | 1.0578 | 2 | 0 | 16 | 22 |
O=CC1=CN2C=NSC2=N1 | O=Cc1cn2cnsc2n1 | false | CCC1CC2CCCC2C1 | c1cn2cnsc2n1 | 153.166 | 36.2515 | 0.6033 | 5 | 0 | 13 | 47.26 |
CCNN1C(=C)CNC1=S | C=C1CNC(=S)N1NCC | false | CCCC1C(C)CCC1C | C=C1CNC(=S)N1 | 157.242 | 45.2564 | 0.2147 | 2 | 2 | 21 | 27.3 |
O=S1(=O)CC2=NON=C2C1 | O=S1(=O)Cc2nonc2C1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)Cc2nonc2C1 | 160.154 | 30.6258 | -0.502 | 5 | 0 | 14 | 73.06 |
CN=C(N)CCS(O)(=O)=O | CN=C(N)CCS(=O)(=O)O | false | CCC(C)CCC(C)(C)C | 166.202 | 38.579 | -0.7487 | 3 | 2 | 20 | 92.75 | |
C=CC1CNCS(=O)(=O)C1 | C=CC1CNCS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCCNC1 | 161.226 | 40.3435 | -0.2359 | 3 | 1 | 21 | 46.17 |
NC1C(=N)NC2=C1SC=C2 | N=C1Nc2ccsc2C1N | false | CC1CC2CCCC2C1C | N=C1Cc2sccc2N1 | 153.21 | 42.5968 | 1.15067 | 3 | 3 | 17 | 61.9 |
CCN1SC(C=C1N)=NO | CCn1sc(=NO)cc1N | false | CCC1CC(C)C(CC)C1 | N=c1cc[nH]s1 | 159.214 | 39.7449 | 0.4416 | 5 | 2 | 19 | 63.54 |
NC1CCOS(=O)(=O)C1N | NC1CCOS(=O)(=O)C1N | true | CC1CCCC(C)(C)C1C | O=S1(=O)CCCCO1 | 166.202 | 35.4396 | -1.6514 | 5 | 2 | 20 | 95.41 |
CCN1C(N)=CSC1=NC | CCn1c(N)csc1=NC | false | CCC1CCC(C)C1CC | N=c1[nH]ccs1 | 157.242 | 43.8824 | 0.6822 | 4 | 1 | 21 | 43.31 |
CC1=CC(=C)S(=O)(=O)OC1 | C=C1C=C(C)COS1(=O)=O | false | CC1CCC(C)(C)C(C)C1 | C=C1C=CCOS1(=O)=O | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
CNC1=CC=C(S1)[N+]([O-])=O | CNc1ccc([N+](=O)[O-])s1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 158.182 | 40.5201 | 1.698 | 4 | 1 | 16 | 55.17 |
CCC=CC1=NSC(=O)O1 | CCC=Cc1nsc(=O)o1 | false | CCCCC1CCC(C)C1 | O=c1ocns1 | 157.194 | 39.975 | 1.5195 | 4 | 0 | 17 | 43.1 |
CC1CC2OC(C1)S2(=O)=O | CC1CC2OC(C1)S2(=O)=O | true | CC1CC2CC(C1)C2(C)C | O=S1(=O)C2CCCC1O2 | 162.21 | 35.9788 | 0.5135 | 3 | 0 | 20 | 43.37 |
OCC1NC1C1=NC=NS1 | OCC1NC1c1ncns1 | false | CCC1CC1C1CCCC1 | c1nsc(C2CN2)n1 | 157.198 | 36.6595 | -0.4567 | 5 | 2 | 17 | 67.95 |
NS(=O)(=O)C(C=C)C1CO1 | C=CC(C1CO1)S(N)(=O)=O | false | CCC(C1CC1)C(C)(C)C | C1CO1 | 163.198 | 36.8322 | -0.7717 | 3 | 1 | 19 | 72.69 |
CN1OC2=C(SC=C2)C1=O | Cn1oc2ccsc2c1=O | false | CC1CC2CCCC2C1C | O=c1[nH]oc2ccsc12 | 155.178 | 39.332 | 1.193 | 4 | 0 | 15 | 35.14 |
CC=CC1=CN(C)C(=O)S1 | CC=Cc1cn(C)c(=O)s1 | false | CCCC1CC(C)C(C)C1 | O=c1[nH]ccs1 | 155.222 | 44.268 | 1.4799 | 3 | 0 | 19 | 22 |
NC1=C(CC#C)SC(=N)N1 | C#CCc1sc(=N)[nH]c1N | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 153.21 | 41.4738 | 0.31357 | 3 | 3 | 17 | 65.66 |
O=S1(=O)COCC1C1CO1 | O=S1(=O)COCC1C1CO1 | true | CC1(C)CCCC1C1CC1 | O=S1(=O)COCC1C1CO1 | 164.182 | 33.2668 | -0.8437 | 4 | 0 | 18 | 55.9 |
CC1=C(SN=C1)C#CC=C | C=CC#Cc1sncc1C | false | CCCCC1CCCC1C | c1cnsc1 | 149.218 | 43.926 | 1.98902 | 2 | 0 | 17 | 12.89 |
CC=CCC1=NNC(=O)S1 | CC=CCc1n[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ncs1 | 156.21 | 41.2527 | 0.95 | 3 | 1 | 18 | 45.75 |
OC1C(=C)OC2=C1C=NS2 | C=C1Oc2sncc2C1O | false | CC1CC2CCCC2C1C | C=C1Cc2cnsc2O1 | 155.178 | 36.8418 | 1.0826 | 4 | 1 | 15 | 42.35 |
NS(=O)(=O)C1CC=CC1=C | C=C1C=CCC1S(N)(=O)=O | false | CC1CCCC1C(C)(C)C | C=C1C=CCC1 | 159.21 | 39.7922 | 0.1596 | 2 | 1 | 19 | 60.16 |
CC=C(C=C)S(=O)(=O)NN | C=CC(=CC)S(=O)(=O)NN | false | CCC(CC)C(C)(C)CC | 162.214 | 40.1969 | -0.1307 | 3 | 2 | 20 | 72.19 | |
CNC1=C(C)SN=C1OC | CNc1c(OC)nsc1C | false | CCC1CCC(C)C1CC | c1cnsc1 | 158.226 | 42.9497 | 1.50182 | 4 | 1 | 20 | 34.15 |
CCCC1=NN=C(NC)S1 | CCCc1nnc(NC)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 157.242 | 43.4507 | 1.5323 | 4 | 1 | 21 | 37.81 |
CC1OC1C1=CC(O)=CS1 | CC1OC1c1cc(O)cs1 | false | CC1CCC(C2CC2C)C1 | c1csc(C2CO2)c1 | 156.206 | 39.2718 | 1.9135 | 3 | 1 | 18 | 32.76 |
CN1C(CNC1=S)C1CN1 | CN1C(=S)NCC1C1CN1 | false | CC1CCC(C2CC2)C1C | S=C1NCC(C2CN2)N1 | 157.242 | 43.9424 | -0.8533 | 2 | 2 | 21 | 37.21 |
CC(C=O)C#CS(N)(=O)=O | CC(C#CS(N)(=O)=O)C=O | false | CCC(C)CCC(C)(C)C | 161.182 | 36.1112 | -0.9292 | 3 | 1 | 17 | 77.23 | |
NC(C=C)C1=C(Cl)C=NS1 | C=CC(N)c1sncc1Cl | false | CCC(C)C1CCCC1C | c1cnsc1 | 174.656 | 44.2494 | 1.9823 | 3 | 1 | 17 | 38.91 |
O=S1(=O)CC(=CCN1)C#N | N#CC1=CCNS(=O)(=O)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CC=CCN1 | 158.182 | 35.4855 | -0.63062 | 3 | 1 | 16 | 69.96 |
CCC1=C(C)OC(O)=C1Cl | CCc1c(C)oc(O)c1Cl | false | CCC1C(C)CC(C)C1C | c1ccoc1 | 160.6 | 39.4978 | 2.50942 | 2 | 1 | 19 | 33.37 |
NCCC1NC2=NSC=C12 | NCCC1Nc2nscc21 | false | CCCC1CC2CCCC12 | c1snc2c1CN2 | 155.226 | 42.1491 | 0.9585 | 4 | 2 | 19 | 50.94 |
CC1CC2=NSC(C)=C2N1 | Cc1snc2c1NC(C)C2 | false | CC1CC2CCC(C)C2C1 | c1snc2c1NCC2 | 154.238 | 43.6397 | 1.80802 | 3 | 1 | 20 | 24.92 |
CC1=C(NC=C1Cl)[N+]([O-])=O | Cc1c(Cl)c[nH]c1[N+](=O)[O-] | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 160.56 | 37.1941 | 1.88472 | 2 | 1 | 15 | 58.93 |
CC1COC2=C1SC=C2O | CC1COc2c(O)csc21 | false | CC1CCC2C(C)CCC12 | c1cc2c(s1)CCO2 | 156.206 | 39.8938 | 1.9496 | 3 | 1 | 18 | 29.46 |
CON=C1OC=C(Cl)C=C1 | CON=c1ccc(Cl)co1 | false | CCCC1CCC(C)CC1 | N=c1cccco1 | 159.572 | 36.29 | 1.3951 | 3 | 0 | 16 | 34.73 |
CC=CC(=O)NNC(N)=S | CC=CC(=O)NNC(N)=S | true | CCCC(C)CCC(C)C | 159.214 | 42.8778 | -0.5731 | 2 | 3 | 19 | 67.15 | |
CC=C(C=C)C1=NSN=C1 | C=CC(=CC)c1cnsn1 | false | CCC(CC)C1CCCC1 | c1cnsn1 | 152.222 | 43.757 | 2.1274 | 3 | 0 | 18 | 25.78 |
COC1=CN=C2SC=CN12 | COc1cnc2sccn12 | false | CCC1CCC2CCCC12 | c1cn2ccsc2n1 | 154.194 | 39.621 | 1.4044 | 4 | 0 | 16 | 26.53 |
CC1=CC(O)C2=C1SN=N2 | CC1=CC(O)c2nnsc21 | false | CC1CC(C)C2CCCC12 | C1=Cc2snnc2C1 | 154.194 | 38.5198 | 0.9884 | 4 | 1 | 16 | 46.01 |
C=C1CC2NC(=S)NC2C1 | C=C1CC2NC(=S)NC2C1 | true | CC1CC2CC(C)CC2C1 | C=C1CC2NC(=S)NC2C1 | 154.238 | 44.8194 | 0.5513 | 1 | 2 | 20 | 24.06 |
NC1=C(CCO)C(Cl)=CN1 | Nc1[nH]cc(Cl)c1CCO | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 160.604 | 41.0049 | 0.7851 | 2 | 3 | 19 | 62.04 |
CN1C(N)=CC(Cl)=C1C#C | C#Cc1c(Cl)cc(N)n1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 154.6 | 42.7704 | 1.242 | 2 | 1 | 17 | 30.95 |
CCC1(CC)CS(=O)(=O)O1 | CCC1(CC)CS(=O)(=O)O1 | true | CCC1(CC)CC(C)(C)C1 | O=S1(=O)CCO1 | 164.226 | 38.1848 | 0.9052 | 3 | 0 | 22 | 43.37 |
CNC(CC#N)S(C)(=O)=O | CNC(CC#N)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 162.214 | 37.9215 | -0.50982 | 4 | 1 | 20 | 69.96 | |
CCC=CN1C=NSC1=N | CCC=Cn1cnsc1=N | false | CCCCC1CCCC1C | N=c1[nH]cns1 | 155.226 | 41.5797 | 1.30477 | 4 | 1 | 19 | 41.67 |
C=CC12CCN1C(=S)NC2 | C=CC12CCN1C(=S)NC2 | true | CCC12CCC(C)C1CC2 | S=C1NCC2CCN12 | 154.238 | 44.8517 | 0.505 | 1 | 1 | 20 | 15.27 |
CC1=C(C=C)S(=O)(=O)C=N1 | C=CC1=C(C)N=CS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)C=CN=C1 | 157.194 | 40.3088 | 0.8606 | 3 | 0 | 17 | 46.5 |
O=S1(=O)CC(CC2CN2)O1 | O=S1(=O)CC(CC2CN2)O1 | true | CC1(C)CC(CC2CC2)C1 | O=S1(=O)CC(CC2CN2)O1 | 163.198 | 35.0675 | -0.9231 | 4 | 1 | 19 | 65.31 |
COC1=CS(=O)(=O)OCC1 | COC1=CS(=O)(=O)OCC1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCCO1 | 164.182 | 34.5808 | 0.2243 | 4 | 0 | 18 | 52.6 |
C=NNC(=S)NCC1CC1 | C=NNC(=S)NCC1CC1 | true | CCCC(C)CCC1CC1 | C1CC1 | 157.242 | 46.0094 | 0.4761 | 2 | 2 | 21 | 36.42 |
CCC1C(C)NNS1(=O)=O | CCC1C(C)NNS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)CCNN1 | 164.23 | 38.7322 | -0.4089 | 3 | 2 | 22 | 58.2 |
COC1=NN(C)C(C)=C1Cl | COc1nn(C)c(C)c1Cl | false | CCC1CC(C)C(C)C1C | c1cn[nH]c1 | 160.604 | 39.507 | 1.39052 | 3 | 0 | 19 | 27.05 |
CC1ON(C=C1)C(=S)NN | CC1C=CN(C(=S)NN)O1 | false | CCC(C)C1CCC(C)C1 | C1=CNOC1 | 159.214 | 41.4471 | -0.116 | 3 | 2 | 19 | 50.52 |
NCC1=CC2=C(ON=C2)S1 | NCc1cc2cnoc2s1 | false | CCC1CC2CCCC2C1 | c1cc2cnoc2s1 | 154.194 | 39.7774 | 1.348 | 4 | 1 | 16 | 52.05 |
CC1=NN2CCCC2=C1Cl | Cc1nn2c(c1Cl)CCC2 | false | CC1CC2CCCC2C1C | c1cc2n(n1)CCC2 | 156.616 | 40.295 | 1.79112 | 2 | 0 | 19 | 17.82 |
CN=CN(C)S(=O)(=O)CN | CN=CN(C)S(=O)(=O)CN | true | CCCC(C)C(C)(C)CC | 165.218 | 40.1532 | -1.1777 | 4 | 1 | 21 | 75.76 | |
CC(=C)N(C=C)C(=S)NO | C=CN(C(=C)C)C(=S)NO | false | CCC(C)C(CC)C(C)C | 158.226 | 44.3702 | 1.2292 | 2 | 2 | 20 | 35.5 | |
CC(C=C)N(N)S(C)(=O)=O | C=CC(C)N(N)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 164.23 | 40.5292 | -0.3038 | 3 | 1 | 22 | 63.4 | |
CNC1=CC=C(S1)C(C)C | CNc1ccc(C(C)C)s1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 155.266 | 47.9547 | 2.9132 | 2 | 1 | 23 | 12.03 |
CC1=C2NC=NCC2=NS1 | Cc1snc2c1NC=NC2 | false | CC1CCC2CCCCC12 | C1=NCc2nscc2N1 | 153.21 | 42.6697 | 1.40532 | 4 | 1 | 17 | 37.28 |
CCC=CC(O)S(C)(=O)=O | CCC=CC(O)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 164.226 | 40.2816 | 0.3156 | 3 | 1 | 22 | 54.37 | |
OC1=CN2C3CC3N=C2S1 | OC1=CN2C(=NC3CC32)S1 | false | CC1CC2CC3CC3C2C1 | C1=CN2C(=NC3CC32)S1 | 154.194 | 39.7698 | 0.9026 | 4 | 1 | 16 | 35.83 |
O=CC1=CN2SC=NC2=C1 | O=Cc1cc2ncsn2c1 | false | CCC1CC2CCCC2C1 | c1cc2ncsn2c1 | 152.178 | 38.4565 | 1.2083 | 4 | 0 | 14 | 34.37 |
CC=C1CN(C)CS1(=O)=O | CC=C1CN(C)CS1(=O)=O | true | CCC1CC(C)CC1(C)C | C=C1CNCS1(=O)=O | 161.226 | 40.1738 | 0.2079 | 3 | 0 | 21 | 37.38 |
OC1=CSC=C1CNC=N | N=CNCc1cscc1O | false | CCCCC1CCCC1C | c1ccsc1 | 156.21 | 41.6072 | 1.15037 | 3 | 3 | 18 | 56.11 |
CC1=NC(CC#C)=C(O)S1 | C#CCc1nc(C)sc1O | false | CCCC1CC(C)CC1C | c1cscn1 | 153.206 | 41.0528 | 1.33282 | 3 | 1 | 17 | 33.12 |
CNS(=O)(=O)NC=COC | CNS(=O)(=O)NC=COC | true | CCCCCC(C)(C)CC | 166.202 | 37.2642 | -0.8422 | 3 | 2 | 20 | 67.43 | |
CC(C)NC1=CNSC1=O | CC(C)Nc1c[nH]sc1=O | false | CC(C)CC1CCCC1C | O=c1cc[nH]s1 | 158.226 | 43.6984 | 1.2567 | 3 | 2 | 20 | 44.89 |
N1C=C(C=N1)C1=CSC=C1 | c1cc(-c2cn[nH]c2)cs1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2cn[nH]c2)cs1 | 150.206 | 41.9007 | 2.1382 | 2 | 1 | 16 | 28.68 |
NC(=S)NNC1=CC=CO1 | NC(=S)NNc1ccco1 | false | CC(C)CCC1CCCC1 | c1ccoc1 | 157.198 | 42.2518 | 0.4397 | 3 | 3 | 17 | 63.22 |
CC(=C)CC1=NC(=O)NS1 | C=C(C)Cc1nc(=O)[nH]s1 | false | CC(C)CC1CCC(C)C1 | O=c1ncs[nH]1 | 156.21 | 41.2527 | 0.95 | 3 | 1 | 18 | 45.75 |
NS(=O)(=O)CC#CC1CO1 | NS(=O)(=O)CC#CC1CO1 | true | CC(C)(C)CCCC1CC1 | C1CO1 | 161.182 | 35.4902 | -1.3229 | 3 | 1 | 17 | 72.69 |
O=CC=CCC1=CN=CS1 | O=CC=CCc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 153.206 | 41.022 | 1.4407 | 3 | 0 | 17 | 29.96 |
CCCOC1=CSC(N)=C1 | CCCOc1csc(N)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 157.238 | 44.5174 | 2.1191 | 3 | 1 | 21 | 35.25 |
ClC1=CC2=CON=C2C=C1 | Clc1ccc2nocc2c1 | false | CC1CCC2CCCC2C1 | c1ccc2nocc2c1 | 153.568 | 39.019 | 2.4812 | 2 | 0 | 14 | 26.03 |
NC1=NSC(C#C)=C1C=O | C#Cc1snc(N)c1C=O | false | CCC1CCC(C)C1CC | c1cnsc1 | 152.178 | 39.8489 | 0.5191 | 4 | 1 | 14 | 55.98 |
CNC(=S)NCC#CC=C | C=CC#CCNC(=S)NC | false | CCCCCCC(C)CC | 154.238 | 47.6334 | 0.2697 | 1 | 2 | 20 | 24.06 | |
CCNN1CC(N)S1(=O)=O | CCNN1CC(N)S1(=O)=O | true | CCCC1CC(C)C1(C)C | O=S1(=O)CCN1 | 165.218 | 37.2779 | -1.5589 | 4 | 2 | 21 | 75.43 |
CC1(C)CC2=CSC(=O)N12 | CC1(C)Cc2csc(=O)n21 | false | CC1CCC2CC(C)(C)C12 | O=c1scc2n1CC2 | 155.222 | 41.605 | 1.201 | 3 | 0 | 19 | 22 |
O=S1(=O)CC(CC#C)CO1 | C#CCC1COS(=O)(=O)C1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)CCCO1 | 160.194 | 36.6788 | -0.0141 | 3 | 0 | 18 | 43.37 |
CC1CNC(C)S(=O)(=O)N1 | CC1CNC(C)S(=O)(=O)N1 | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CNCCN1 | 164.23 | 38.9822 | -0.7565 | 3 | 2 | 22 | 58.2 |
CC(N)C=CCS(N)(=O)=O | CC(N)C=CCS(N)(=O)=O | true | CC(C)CCCC(C)(C)C | 164.23 | 40.7636 | -0.8217 | 3 | 2 | 22 | 86.18 |
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