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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1CCNS(=O)(=O)C=C1 | O=S1(=O)C=CC(O)CCN1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)C=CCCCN1 | 163.198 | 36.6863 | -0.8159 | 3 | 2 | 19 | 66.4 |
CC=CC#CCNC(N)=S | CC=CC#CCNC(N)=S | true | CCCCCCCC(C)C | 154.238 | 47.3781 | 0.3991 | 1 | 2 | 20 | 38.05 | |
C=C1CC=CCNS1(=O)=O | C=C1CC=CCNS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1CC=CCNS1(=O)=O | 159.21 | 39.8195 | 0.3794 | 2 | 1 | 19 | 46.17 |
COCC1=NC=C(Cl)C=N1 | COCc1ncc(Cl)cn1 | false | CCCC1CCC(C)CC1 | c1cncnc1 | 158.588 | 37.755 | 1.2764 | 3 | 0 | 17 | 35.01 |
CNC1C=CN(C)S1(=O)=O | CNC1C=CN(C)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CC=CN1 | 162.214 | 38.6705 | -0.6792 | 3 | 1 | 20 | 49.41 |
CNC1=CC(C)=CC=C1Cl | CNc1cc(C)ccc1Cl | false | CCC1CC(C)CCC1C | c1ccccc1 | 155.628 | 45.7357 | 2.69012 | 1 | 1 | 20 | 12.03 |
NC1=C(NC(S1)=NO)C#C | C#Cc1[nH]c(=NO)sc1N | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 155.182 | 38.3666 | -0.0704 | 4 | 3 | 15 | 74.4 |
CNS(=O)(=O)C(=O)N(C)C | CNS(=O)(=O)C(=O)N(C)C | true | CCC(C)(C)C(C)C(C)C | 166.202 | 37.0625 | -0.7828 | 3 | 1 | 20 | 66.48 | |
CC=CN1SC(=O)N=C1C | CC=Cn1sc(=O)nc1C | false | CCCC1CC(C)CC1C | O=c1nc[nH]s1 | 156.21 | 42.115 | 1.10382 | 4 | 0 | 18 | 34.89 |
CCNC(=S)NC(C)(C)C | CCNC(=S)NC(C)(C)C | true | CCCC(C)CC(C)(C)C | 160.286 | 49.1634 | 1.2689 | 1 | 2 | 26 | 24.06 | |
CNC(=S)N(N)CC(C)=C | C=C(C)CN(N)C(=S)NC | false | CCC(C)C(C)CC(C)C | 159.258 | 47.3651 | 0.2425 | 2 | 2 | 23 | 41.29 | |
CC(CCO)C1=CSN=C1 | CC(CCO)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 157.238 | 42.2318 | 1.629 | 3 | 1 | 21 | 33.12 |
CC=C(C)C(=O)S(C)(=O)=O | CC=C(C)C(=O)S(C)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 162.21 | 39.2818 | 0.5238 | 3 | 0 | 20 | 51.21 | |
ClC1=CC=CC=C(Cl)C1=O | O=c1c(Cl)ccccc1Cl | false | CC1CCCCC(C)C1C | O=c1cccccc1 | 175.014 | 42.732 | 2.3536 | 1 | 0 | 14 | 17.07 |
CC#CC1CC1S(N)(=O)=O | CC#CC1CC1S(N)(=O)=O | true | CCCC1CC1C(C)(C)C | C1CC1 | 159.21 | 38.4522 | -0.3133 | 2 | 1 | 19 | 60.16 |
CC1=C(CC=C1)S(O)(=O)=O | CC1=C(S(=O)(=O)O)CC=C1 | false | CC1CCCC1C(C)(C)C | C1=CCC=C1 | 160.194 | 38.0056 | 1.1081 | 2 | 1 | 18 | 54.37 |
CC1=NSC2=C1C(=O)C=N2 | Cc1nsc2c1C(=O)C=N2 | false | CC1CCC2CCC(C)C12 | O=C1C=Nc2sncc21 | 152.178 | 39.3335 | 1.35012 | 4 | 0 | 14 | 42.32 |
OC1CNC2=C1C(Cl)=CO2 | OC1CNc2occ(Cl)c21 | false | CC1CCC2CCC(C)C12 | c1cc2c(o1)NCC2 | 159.572 | 37.1675 | 1.3919 | 3 | 2 | 16 | 45.4 |
ClC1=CC=CC2=C1N=NN2 | Clc1cccc2[nH]nnc12 | false | CC1CCCC2CCCC12 | c1ccc2[nH]nnc2c1 | 153.572 | 38.8987 | 1.6113 | 2 | 1 | 14 | 41.57 |
O=S1(=O)CC2CC1N=CN2 | O=S1(=O)CC2CC1N=CN2 | true | CC1(C)CC2CCCC1C2 | O=S1(=O)CC2CC1N=CN2 | 160.198 | 37.6075 | -0.8689 | 4 | 1 | 18 | 58.53 |
CC1=CCC2=C1NC(=N)S2 | CC1=CCc2sc(=N)[nH]c21 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]c2c(s1)CC=C2 | 152.222 | 41.8794 | 1.51507 | 2 | 2 | 18 | 39.64 |
N=C1CS(=O)(=O)NCCN1 | N=C1CS(=O)(=O)NCCN1 | true | CC1CCCCC(C)(C)C1 | N=C1CS(=O)(=O)NCCN1 | 163.202 | 37.5189 | -1.51373 | 3 | 3 | 19 | 82.05 |
CC(O)CN1C=CSC1=O | CC(O)Cn1ccsc1=O | false | CC(C)CC1CCCC1C | O=c1[nH]ccs1 | 159.21 | 40.2598 | 0.2906 | 4 | 1 | 19 | 42.23 |
CCC(C)(C)C1=CSN=C1 | CCC(C)(C)c1cnsc1 | false | CCC(C)(C)C1CCCC1 | c1cnsc1 | 155.266 | 45.431 | 2.8307 | 2 | 0 | 23 | 12.89 |
CCC#CS(=O)(=O)NC=C | C=CNS(=O)(=O)C#CCC | false | CCCCC(C)(C)CCC | 159.21 | 40.3195 | 0.4202 | 2 | 1 | 19 | 46.17 | |
C=CC1ON=CNS1(=O)=O | C=CC1ON=CNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CON=CN1 | 162.17 | 35.6175 | -0.6086 | 4 | 1 | 16 | 67.76 |
NC(=S)NC1=CNC=C1Cl | NC(=S)Nc1c[nH]cc1Cl | false | CC(C)CC1CCCC1C | c1cc[nH]c1 | 175.644 | 46.2108 | 1.3236 | 1 | 3 | 16 | 53.84 |
COCCC1=CNSC1=O | COCCc1c[nH]sc1=O | false | CCCCC1CCCC1C | O=c1cc[nH]s1 | 159.21 | 40.5197 | 0.6253 | 3 | 1 | 19 | 42.09 |
C=CC1CC2=C(O1)SN=C2 | C=CC1Cc2cnsc2O1 | false | CCC1CC2CCCC2C1 | c1nsc2c1CCO2 | 153.206 | 40.431 | 1.6326 | 3 | 0 | 17 | 22.12 |
C=COC1=NSC=C1C#C | C#Cc1csnc1OC=C | false | CCCC1CCCC1CC | c1cnsc1 | 151.19 | 40.874 | 1.6467 | 3 | 0 | 15 | 22.12 |
C=C1CC(=O)C=CS1(=O)=O | C=C1CC(=O)C=CS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | C=C1CC(=O)C=CS1(=O)=O | 158.178 | 36.8238 | 0.4014 | 3 | 0 | 16 | 51.21 |
CCC=CC1=CSC(=O)N1 | CCC=Cc1csc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 155.222 | 44.2647 | 1.8596 | 2 | 1 | 19 | 32.86 |
CN1C2CC=CC2S1(=O)=O | CN1C2CC=CC2S1(=O)=O | true | CC1C2CCCC2C1(C)C | O=S1(=O)NC2CC=CC21 | 159.21 | 38.0158 | -0.0413 | 2 | 0 | 19 | 37.38 |
ON=C1C=CN2SC=CN12 | ON=c1ccn2sccn12 | false | CCC1CCC2CCCC12 | N=c1ccn2sccn12 | 155.182 | 36.0725 | 0.3902 | 5 | 1 | 15 | 41.41 |
OCC1=CSN=C1CC#N | N#CCc1nscc1CO | false | CCCC1CCCC1CC | c1cnsc1 | 154.194 | 37.3538 | 0.70148 | 4 | 1 | 16 | 56.91 |
CCNN1SN=C(C)C1=O | CCNn1snc(C)c1=O | false | CCCC1CCC(C)C1C | O=c1cns[nH]1 | 159.214 | 41.0127 | 0.17662 | 5 | 1 | 19 | 46.92 |
NC(=S)NCC#CC=NO | NC(=S)NCC#CC=NO | true | CCCCCCCC(C)C | 157.198 | 42.8426 | -0.717 | 3 | 3 | 17 | 70.64 | |
NS(=O)(=O)NCCCC#N | N#CCCCNS(N)(=O)=O | false | CCCCCCC(C)(C)C | 163.202 | 35.9569 | -0.91672 | 3 | 2 | 19 | 95.98 | |
NS(=O)(=O)CCC=CC#C | C#CC=CCCS(N)(=O)=O | false | CCCCCCC(C)(C)C | 159.21 | 40.5642 | -0.1456 | 2 | 1 | 19 | 60.16 | |
ON1C=CCCCS1(=O)=O | O=S1(=O)CCCC=CN1O | false | CC1CCCCCC1(C)C | O=S1(=O)CCCC=CN1 | 163.198 | 35.7863 | 0.3149 | 3 | 1 | 19 | 57.61 |
OC1CC11CC=CS1(=O)=O | O=S1(=O)C=CCC12CC2O | false | CC1CC12CCCC2(C)C | O=S1(=O)C=CCC12CC2 | 160.194 | 36.0316 | -0.178 | 3 | 1 | 18 | 54.37 |
CS(=O)(=O)CC#CC1CC1 | CS(=O)(=O)CC#CC1CC1 | true | CC(C)(C)CCCC1CC1 | C1CC1 | 158.222 | 40.2108 | 0.4444 | 2 | 0 | 20 | 34.14 |
NN=C1SC=C2C=CCN12 | NN=c1scc2n1CC=C2 | false | CCC1CCC2CCCC12 | N=c1scc2n1CC=C2 | 153.21 | 41.0934 | 0.3508 | 4 | 1 | 17 | 43.31 |
CC1=C(N)SC(O)=C1CN | Cc1c(N)sc(O)c1CN | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 158.226 | 43.0246 | 0.80302 | 4 | 3 | 20 | 72.27 |
CC1=CC(O)=C(NC=N)S1 | Cc1cc(O)c(NC=N)s1 | false | CCCC1CC(C)CC1C | c1ccsc1 | 156.21 | 43.1272 | 1.78109 | 3 | 3 | 18 | 56.11 |
C1CC(C=C1)C1=CC=NS1 | C1=CC(c2ccns2)CC1 | false | C1CCC(C2CCCC2)C1 | C1=CC(c2ccns2)CC1 | 151.234 | 43.229 | 2.5767 | 2 | 0 | 19 | 12.89 |
CC1CC(O)CNS1(=O)=O | CC1CC(O)CNS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)CCCCN1 | 165.214 | 37.0083 | -0.9411 | 3 | 2 | 21 | 66.4 |
C1CC(C1)OC1=NC=CS1 | c1csc(OC2CCC2)n1 | false | C1CCC(CC2CCC2)C1 | c1csc(OC2CCC2)n1 | 155.222 | 40.381 | 2.0744 | 3 | 0 | 19 | 22.12 |
CC#CC1=NNC(=S)NO1 | CC#CC1=NNC(=S)NO1 | true | CCCC1CCC(C)CC1 | S=C1NN=CON1 | 155.182 | 40.8394 | -0.2675 | 3 | 2 | 15 | 45.65 |
C1CC=CC2=NSC=C2N1 | C1=Cc2nscc2NCC1 | false | C1CCC2CCCC2CC1 | C1=Cc2nscc2NCC1 | 152.222 | 44.2547 | 1.9719 | 3 | 1 | 18 | 24.92 |
CCC1=CSC(=N)N1C=N | CCc1csc(=N)n1C=N | false | CCC1CCC(C)C1CC | N=c1[nH]ccs1 | 155.226 | 41.7234 | 1.04664 | 4 | 2 | 19 | 52.63 |
CC1=COC=NNS1(=O)=O | CC1=COC=NNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=COC=NN1 | 162.17 | 35.3895 | -0.2594 | 4 | 1 | 16 | 67.76 |
ClC1=CNN=C1CNC=O | O=CNCc1n[nH]cc1Cl | false | CCCCC1CCCC1C | c1cn[nH]c1 | 159.576 | 36.5014 | 0.3091 | 2 | 2 | 16 | 57.78 |
CN1CC(=C)S(=O)(=O)C=C1 | C=C1CN(C)C=CS1(=O)=O | false | CC1CCC(C)(C)C(C)C1 | C=C1CNC=CS1(=O)=O | 159.21 | 39.8298 | 0.3315 | 3 | 0 | 19 | 37.38 |
CC#CCNCS(N)(=O)=O | CC#CCNCS(N)(=O)=O | true | CCCCCCC(C)(C)C | 162.214 | 39.4269 | -1.1547 | 3 | 2 | 20 | 72.19 | |
CC1=CN2SC=C(Cl)C2=N1 | Cc1cn2scc(Cl)c2n1 | false | CC1CC2CCC(C)C2C1 | c1cn2sccc2n1 | 172.64 | 42.816 | 2.35762 | 3 | 0 | 15 | 17.3 |
O=S1(=O)CC2=C(CCC2)O1 | O=S1(=O)CC2=C(CCC2)O1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2=C(CCC2)O1 | 160.194 | 35.7488 | 0.7844 | 3 | 0 | 18 | 43.37 |
OCC1CCCCS1(=O)=O | O=S1(=O)CCCCC1CO | false | CCC1CCCCC1(C)C | O=S1(=O)CCCCC1 | 164.226 | 38.5116 | -0.054 | 3 | 1 | 22 | 54.37 |
CC1CC2NC(=S)N(O)C12 | CC1CC2NC(=S)N(O)C12 | true | CC1CC2CC(C)C2C1C | S=C1NC2CCC2N1 | 158.226 | 40.7162 | 0.3427 | 2 | 2 | 20 | 35.5 |
CCC1(C)CN(C1)C(N)=S | CCC1(C)CN(C(N)=S)C1 | false | CCC1(C)CC(C(C)C)C1 | C1CNC1 | 158.27 | 46.7564 | 0.9619 | 1 | 1 | 24 | 29.26 |
O=S1(=O)CCCCC2NC12 | O=S1(=O)CCCCC2NC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)CCCCC2NC21 | 161.226 | 38.3495 | -0.117 | 3 | 1 | 21 | 56.08 |
NC(=S)NCC(=NO)C#C | C#CC(CNC(N)=S)=NO | false | CCC(CC)CCC(C)C | 157.198 | 42.8426 | -0.717 | 3 | 3 | 17 | 70.64 | |
CC(CS(N)(=O)=O)C=NO | CC(C=NO)CS(N)(=O)=O | false | CCCC(C)CC(C)(C)C | 166.202 | 37.4167 | -0.629 | 4 | 2 | 20 | 92.75 | |
CCC(O)CS(=O)(=O)C=O | CCC(O)CS(=O)(=O)C=O | true | CCC(C)CC(C)(C)CC | 166.198 | 36.8351 | -0.6377 | 4 | 1 | 20 | 71.44 | |
CC=C(C=O)C1=NSN=C1 | CC=C(C=O)c1cnsn1 | false | CCC(CC)C1CCCC1 | c1cnsn1 | 154.194 | 39.624 | 1.1403 | 4 | 0 | 16 | 42.85 |
CCC(=C)N(O)C(=S)NN | C=C(CC)N(O)C(=S)NN | false | CCC(C)C(C)C(C)CC | 161.23 | 42.9776 | 0.3495 | 3 | 3 | 21 | 61.52 | |
NC1=CC(Cl)=CC(=C1)C#N | N#Cc1cc(N)cc(Cl)c1 | false | CCC1CC(C)CC(C)C1 | c1ccccc1 | 152.584 | 40.5794 | 1.79388 | 2 | 1 | 15 | 49.81 |
CC=C1C(=C)C=CS1(=O)=O | C=C1C=CS(=O)(=O)C1=CC | false | CCC1C(C)CCC1(C)C | C=C1C=CS(=O)(=O)C1=C | 156.206 | 40.9568 | 1.3885 | 2 | 0 | 18 | 34.14 |
COC(CN)C1=CN=CS1 | COC(CN)c1cncs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 158.226 | 40.9184 | 0.7893 | 4 | 1 | 20 | 48.14 |
OC1C2OC3=C(SC=C3)C12 | OC1C2Oc3ccsc3C12 | false | CC1C2CC3CCCC3C12 | c1cc2c(s1)C1CC1O2 | 154.19 | 37.4828 | 0.9672 | 3 | 1 | 16 | 29.46 |
CC1CN1C1=C(O)SC=C1 | CC1CN1c1ccsc1O | false | CC1CCCC1C1CC1C | c1cc(N2CC2)cs1 | 155.222 | 42.7918 | 1.6622 | 3 | 1 | 19 | 23.24 |
CC1CCN2C=NSC2=N1 | CC1CCN2C=NSC2=N1 | true | CC1CCC2CCCC2C1 | C1=NSC2=NCCCN12 | 155.226 | 44.303 | 1.1267 | 4 | 0 | 19 | 27.96 |
CNC1=C(NC)C(Cl)=CS1 | CNc1scc(Cl)c1NC | false | CCC1CCC(C)C1CC | c1ccsc1 | 176.672 | 48.4224 | 2.4849 | 3 | 2 | 19 | 24.06 |
C=C1C(=CNS1(=O)=O)N=N | C=C1C(N=N)=CNS1(=O)=O | false | CCC1CCC(C)(C)C1C | C=C1C=CNS1(=O)=O | 159.17 | 34.4262 | 0.30547 | 4 | 2 | 15 | 82.38 |
NCCC1=C(O)C=C(O)S1 | NCCc1sc(O)cc1O | false | CCCC1CC(C)CC1C | c1ccsc1 | 159.21 | 40.407 | 0.6605 | 4 | 3 | 19 | 66.48 |
CON=C(C)C1=CN=NS1 | CON=C(C)c1cnns1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 157.198 | 39.129 | 0.9085 | 5 | 0 | 17 | 47.37 |
CCC1=C(CC)SC(=O)O1 | CCc1oc(=O)sc1CC | false | CCC1CC(C)CC1CC | O=c1occs1 | 158.222 | 41.611 | 1.8261 | 3 | 0 | 20 | 30.21 |
COC1=C(C)C(Cl)=C(N)S1 | COc1sc(N)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 177.656 | 45.0304 | 2.30072 | 3 | 1 | 18 | 35.25 |
CCC(=C)C(=N)NC(N)=S | C=C(CC)C(=N)NC(N)=S | false | CCC(C)C(C)CC(C)C | 157.242 | 47.0788 | 0.76307 | 2 | 3 | 21 | 61.9 | |
CN(O)C(=S)NC=CC=C | C=CC=CNC(=S)N(C)O | false | CCCCCC(C)C(C)C | 158.226 | 44.6202 | 0.8816 | 2 | 2 | 20 | 35.5 | |
O=C1SN2C=CC=CC2=C1 | O=c1cc2ccccn2s1 | false | CC1CC2CCCCC2C1 | O=c1cc2ccccn2s1 | 151.19 | 41.544 | 1.361 | 3 | 0 | 15 | 21.48 |
CC1CC(N1)C1=NC=CS1 | CC1CC(c2nccs2)N1 | false | CC1CC(C2CCCC2)C1 | c1csc(C2CCN2)n1 | 154.238 | 42.0697 | 1.566 | 3 | 1 | 20 | 24.92 |
CCS(=O)(=O)CC(=O)CO | CCS(=O)(=O)CC(=O)CO | true | CCC(C)CC(C)(C)CC | 166.198 | 36.4206 | -1.0175 | 4 | 1 | 20 | 71.44 | |
NC(=N)NC1CCS1(=O)=O | N=C(N)NC1CCS1(=O)=O | false | CC(C)CC1CCC1(C)C | O=S1(=O)CCC1 | 163.202 | 37.2416 | -1.38593 | 3 | 3 | 19 | 96.04 |
CCN(N)S(=O)(=O)C(C)O | CCN(N)S(=O)(=O)C(C)O | true | CCC(C)C(C)(C)C(C)C | 168.218 | 37.168 | -1.1499 | 4 | 2 | 22 | 83.63 | |
ON1CC2=C(N=CS2)C1=N | N=C1c2ncsc2CN1O | false | CC1CC2CCCC2C1C | N=C1NCc2scnc21 | 155.182 | 36.2722 | 0.67327 | 4 | 2 | 15 | 60.21 |
CC1=CSC(N2CC2)=C1Cl | Cc1csc(N2CC2)c1Cl | false | CC1CCC(C2CC2)C1C | c1csc(N2CC2)c1 | 173.668 | 46.279 | 2.52992 | 2 | 0 | 18 | 3.01 |
NC1C2CNC1S(=O)(=O)N2 | NC1C2CNC1S(=O)(=O)N2 | true | CC1C2CCC1C(C)(C)C2 | O=S1(=O)NC2CNC1C2 | 163.202 | 35.6096 | -2.4554 | 4 | 3 | 19 | 84.22 |
CCS(=O)(=O)C1(O)CCC1 | CCS(=O)(=O)C1(O)CCC1 | true | CCC(C)(C)C1(C)CCC1 | C1CCC1 | 164.226 | 38.2616 | 0.2936 | 3 | 1 | 22 | 54.37 |
C#CC1=C2N=CSN2C=N1 | C#Cc1ncn2scnc12 | false | CCC1CCC2CCCC12 | c1nc2cncn2s1 | 149.178 | 38.799 | 0.7721 | 4 | 0 | 13 | 30.19 |
S=C1NCC(CN1)=CC#N | N#CC=C1CNC(=S)NC1 | false | CCCC1CCC(C)CC1 | C=C1CNC(=S)NC1 | 153.21 | 42.2994 | -0.08592 | 2 | 2 | 17 | 47.85 |
CC=CC1NC1S(C)(=O)=O | CC=CC1NC1S(C)(=O)=O | true | CCCC1CC1C(C)(C)C | C1CN1 | 161.226 | 40.3695 | -0.095 | 3 | 1 | 21 | 56.08 |
CC1NC(=S)N2CC2C=C1 | CC1C=CC2CN2C(=S)N1 | false | CC1CCC2CC2C(C)C1 | S=C1NCC=CC2CN12 | 154.238 | 44.8297 | 0.5034 | 1 | 1 | 20 | 15.04 |
O=S1(=O)OC2CC2(O1)C#C | C#CC12CC1OS(=O)(=O)O2 | false | CCC12CC1CC(C)(C)C2 | O=S1(=O)OC2CC2O1 | 160.15 | 31.0588 | -0.5777 | 4 | 0 | 14 | 52.6 |
CNN1C(=N)SC=C1C#C | C#Cc1csc(=N)n1NC | false | CCC1CCC(C)C1CC | N=c1[nH]ccs1 | 153.21 | 41.3834 | 0.18367 | 4 | 2 | 17 | 40.81 |
CC(=O)C1=CC(=CS1)C#N | CC(=O)c1cc(C#N)cs1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 151.19 | 39.0385 | 1.82238 | 3 | 0 | 15 | 40.86 |
CC1=C(CO)SC(=C1)C#N | Cc1cc(C#N)sc1CO | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 153.206 | 39.6938 | 1.4205 | 3 | 1 | 17 | 44.02 |
CC1(NCC1=O)S(C)(=O)=O | CC1(S(C)(=O)=O)NCC1=O | false | CC1CCC1(C)C(C)(C)C | O=C1CNC1 | 163.198 | 36.2585 | -1.0805 | 4 | 1 | 19 | 63.24 |
CC1C2N1C(=O)CS2(=O)=O | CC1C2N1C(=O)CS2(=O)=O | true | CC1CC(C)(C)C2C(C)C12 | O=C1CS(=O)(=O)C2CN12 | 161.182 | 33.8828 | -1.0284 | 3 | 0 | 17 | 54.22 |
CC(N)C1=NN=C(CO)S1 | CC(N)c1nnc(CO)s1 | false | CCC1CCC(C(C)C)C1 | c1nncs1 | 159.214 | 38.4342 | 0.0501 | 5 | 2 | 19 | 72.03 |
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