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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(=C)COS(=O)(=O)C=O | C=C(C)COS(=O)(=O)C=O | false | CCC(C)(C)CCC(C)C | 164.182 | 36.4363 | 0.0991 | 4 | 0 | 18 | 60.44 | |
OCS(=O)(=O)C1CN1N=C | C=NN1CC1S(=O)(=O)CO | false | CCC1CC1C(C)(C)CC | C1CN1 | 164.186 | 36.0486 | -1.3917 | 5 | 1 | 18 | 69.74 |
CN1C(=O)SC=C1CCO | Cn1c(CCO)csc1=O | false | CCCC1CCC(C)C1C | O=c1[nH]ccs1 | 159.21 | 40.3498 | -0.0184 | 4 | 1 | 19 | 42.23 |
C#CC1=C(CC#N)C=CS1 | C#Cc1sccc1CC#N | false | CCCC1CCCC1CC | c1ccsc1 | 147.202 | 41.571 | 1.79548 | 2 | 0 | 15 | 23.79 |
CC1=NOC(=C1)S(N)(=O)=O | Cc1cc(S(N)(=O)=O)on1 | false | CC1CCC(C(C)(C)C)C1 | c1cnoc1 | 162.17 | 32.6132 | -0.36958 | 4 | 1 | 16 | 86.19 |
C=CCS(=O)(=O)NCC=O | C=CCS(=O)(=O)NCC=O | true | CCCCC(C)(C)CCC | 163.198 | 38.0505 | -0.7093 | 3 | 1 | 19 | 63.24 | |
CC(C)(C)C1=CNSC1=N | CC(C)(C)c1c[nH]sc1=N | false | CC1CCCC1C(C)(C)C | N=c1cc[nH]s1 | 156.254 | 43.2244 | 1.85317 | 2 | 2 | 22 | 39.64 |
NC1C2CCNC(=S)NC12 | NC1C2CCNC(=S)NC12 | true | CC1CCCC2C(C)C2C1 | S=C1NCCC2CC2N1 | 157.242 | 43.6068 | -0.8201 | 2 | 3 | 21 | 50.08 |
CCC1=C(Cl)C(SN1)=NN | CCc1[nH]sc(=NN)c1Cl | false | CCC1CCC(CC)C1C | N=c1cc[nH]s1 | 177.66 | 42.8081 | 1.0664 | 3 | 2 | 18 | 54.17 |
CC1=CN(N=C)S(=O)(=O)C1 | C=NN1C=C(C)CS1(=O)=O | false | CCC1CC(C)CC1(C)C | O=S1(=O)CC=CN1 | 160.198 | 38.9318 | 0.1512 | 3 | 0 | 18 | 49.74 |
CC1C(N)C1N(O)C(N)=S | CC1C(N)C1N(O)C(N)=S | true | CC(C)C(C)C1C(C)C1C | C1CC1 | 161.23 | 41.3383 | -0.7332 | 3 | 3 | 21 | 75.51 |
CC1=C2C=CSC2=C(O)S1 | Cc1sc(O)c2sccc12 | false | CC1CC(C)C2CCCC12 | c1cc2cscc2s1 | 170.258 | 46.1038 | 2.97682 | 3 | 1 | 16 | 20.23 |
NS(=O)(=O)C#CCC=NO | NS(=O)(=O)C#CCC=NO | true | CCCCCCC(C)(C)C | 162.17 | 35.7787 | -0.9141 | 4 | 2 | 16 | 92.75 | |
NC1=C2SC(=N)NC2=CO1 | N=c1[nH]c2coc(N)c2s1 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]c2cocc2s1 | 155.182 | 38.7088 | 0.88407 | 4 | 3 | 15 | 78.8 |
CS(=O)(=O)OCC=CC=O | CS(=O)(=O)OCC=CC=O | true | CCCCCCC(C)(C)C | 164.182 | 35.9998 | -0.2823 | 4 | 0 | 18 | 60.44 | |
C=C1NC(=S)NCC2NC12 | C=C1NC(=S)NCC2NC12 | true | CC1CCC2CC2C(C)C1 | C=C1NC(=S)NCC2NC12 | 155.226 | 43.5881 | -0.6818 | 2 | 3 | 19 | 46 |
CN=C1OC=C2C=NSN12 | CN=c1occ2cnsn12 | false | CCC1CCC2CCCC12 | N=c1occ2cnsn12 | 155.182 | 36.822 | 0.5193 | 5 | 0 | 15 | 42.8 |
CC(=C)C(C)(C)S(N)(=O)=O | C=C(C)C(C)(C)S(N)(=O)=O | false | CC(C)C(C)(C)C(C)(C)C | 163.242 | 42.0002 | 0.6296 | 2 | 1 | 23 | 60.16 | |
CC=C(C)C1=NC(=N)NS1 | CC=C(C)c1nc(=N)[nH]s1 | false | CCC(C)C1CCC(C)C1 | N=c1ncs[nH]1 | 155.226 | 41.6444 | 1.37387 | 3 | 2 | 19 | 52.53 |
C=CC12CN1C(=S)NCC2 | C=CC12CCNC(=S)N1C2 | false | CCC12CCCC(C)C1C2 | S=C1NCCC2CN12 | 154.238 | 44.8517 | 0.505 | 1 | 1 | 20 | 15.04 |
C=CCCOC1=NSN=C1 | C=CCCOc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 156.21 | 40.218 | 1.493 | 4 | 0 | 18 | 35.01 |
NC(=S)NC(=CC=C)C#C | C#CC(=CC=C)NC(N)=S | false | CCCC(CC)CC(C)C | 152.222 | 47.0341 | 0.5227 | 1 | 2 | 18 | 38.05 | |
CNCC1=NSN=C1C=C | C=Cc1nsnc1CNC | false | CCCC1CCCC1CC | c1cnsn1 | 155.226 | 42.7637 | 0.9005 | 4 | 1 | 19 | 37.81 |
O=S1(=O)CN2CC3CC3C12 | O=S1(=O)CN2CC3CC3C21 | false | CC1(C)CC2CC3CC3C21 | O=S1(=O)CN2CC3CC3C21 | 159.21 | 35.8778 | -0.3499 | 3 | 0 | 19 | 37.38 |
CC1(CO)CCS(=O)(=O)O1 | CC1(CO)CCS(=O)(=O)O1 | true | CCC1(C)CCC(C)(C)C1 | O=S1(=O)CCCO1 | 166.198 | 34.9796 | -0.5125 | 4 | 1 | 20 | 63.6 |
CC(CN)C1=CSC=C1C | Cc1cscc1C(C)CN | false | CCC(C)C1CCCC1C | c1ccsc1 | 155.266 | 46.5254 | 2.11872 | 2 | 1 | 23 | 26.02 |
CN=C1N(O)C=NC=C1Cl | CN=c1c(Cl)cncn1O | false | CCC1C(C)CCCC1C | N=c1ccnc[nH]1 | 159.576 | 35.9085 | 0.3043 | 4 | 1 | 16 | 50.41 |
CCNC1=NC(=NS1)C#C | C#Cc1nsc(NCC)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 153.21 | 42.0077 | 0.9512 | 4 | 1 | 17 | 37.81 |
NC1=CN=C(OCC#C)S1 | C#CCOc1ncc(N)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 154.194 | 40.8544 | 0.7373 | 4 | 1 | 16 | 48.14 |
CC1=CC(=O)NC(O)=C1Cl | Cc1cc(=O)[nH]c(O)c1Cl | false | CC1CC(C)C(C)C(C)C1 | O=c1cccc[nH]1 | 159.572 | 38.4745 | 1.04232 | 2 | 2 | 16 | 53.09 |
NC1CC(=C)C2=C1SN=N2 | C=C1CC(N)c2snnc21 | false | CC1CC(C)C2CCCC12 | C=C1CCc2snnc21 | 153.21 | 40.4884 | 0.9548 | 4 | 1 | 17 | 51.8 |
CN=C1N(C)SC=C1C=O | CN=c1c(C=O)csn1C | false | CCC1CCC(C)C1CC | N=c1ccs[nH]1 | 156.21 | 40.1645 | 0.4296 | 4 | 0 | 18 | 34.36 |
NC(=O)C1=CN=CC(Cl)=C1 | NC(=O)c1cncc(Cl)c1 | false | CC1CCCC(C(C)C)C1 | c1ccncc1 | 156.572 | 37.7649 | 0.8339 | 2 | 1 | 15 | 55.98 |
O=C1NC2=C(NCCN2)S1 | O=c1[nH]c2c(s1)NCCN2 | false | CC1CC2CCCCC2C1 | O=c1[nH]c2c(s1)NCCN2 | 157.198 | 41.9191 | 0.2738 | 4 | 3 | 17 | 56.92 |
CC=CC1=CN=CC(Cl)=C1 | CC=Cc1cncc(Cl)c1 | false | CCCC1CCCC(C)C1 | c1ccncc1 | 153.612 | 43.955 | 2.7681 | 1 | 0 | 18 | 12.89 |
CCN(OC)C(=S)NN=C | C=NNC(=S)N(CC)OC | false | CCCC(C)C(CC)CC | 161.23 | 44.6717 | 0.3598 | 3 | 1 | 21 | 36.86 | |
N=C1NC(CCC=O)=NS1 | N=c1[nH]c(CCC=O)ns1 | false | CCCCC1CCC(C)C1 | N=c1[nH]cns1 | 157.198 | 36.7044 | 0.08217 | 4 | 2 | 17 | 69.6 |
NC1CCCC2=C1N=NS2 | NC1CCCc2snnc21 | false | CC1CCCC2CCCC12 | C1CCc2snnc2C1 | 155.226 | 39.7754 | 0.8742 | 4 | 1 | 19 | 51.8 |
CCC1=CC(Cl)=C2CCN12 | CCc1cc(Cl)c2n1CC2 | false | CCC1CC(C)C2CCC12 | c1cc2n(c1)CC2 | 155.628 | 42.524 | 2.26 | 1 | 0 | 20 | 4.93 |
CC1N(C)CC(O)S1(=O)=O | CC1N(C)CC(O)S1(=O)=O | true | CC1CC(C)C(C)(C)C1C | O=S1(=O)CCNC1 | 165.214 | 37.0186 | -0.989 | 4 | 1 | 21 | 57.61 |
NC(=N)CC1=NC(O)=CS1 | N=C(N)Cc1nc(O)cs1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 157.198 | 39.3969 | 0.32717 | 4 | 3 | 17 | 82.99 |
NCC1=NSC2=C1OC=N2 | NCc1nsc2ncoc12 | false | CCC1CCC2CCCC12 | c1nc2sncc2o1 | 155.182 | 37.5724 | 0.743 | 5 | 1 | 15 | 64.94 |
CC1C2OC2S(=O)(=O)N1C | CC1C2OC2S(=O)(=O)N1C | true | CC1C2CC2C(C)(C)C1C | O=S1(=O)NCC2OC21 | 163.198 | 34.8058 | -0.625 | 3 | 0 | 19 | 49.91 |
O=C1CCS(=O)(=O)C11CO1 | O=C1CCS(=O)(=O)C12CO2 | false | CC1CCC(C)(C)C12CC2 | O=C1CCS(=O)(=O)C12CO2 | 162.166 | 32.0938 | -0.8995 | 4 | 0 | 16 | 63.74 |
COC1CC(=C)S(=O)(=O)C1 | C=C1CC(OC)CS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | C=C1CCCS1(=O)=O | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 43.37 |
ON=C1CC2=NSN=C2C1 | ON=C1Cc2nsnc2C1 | false | CCC1CC2CCCC2C1 | N=C1Cc2nsnc2C1 | 155.182 | 36.5385 | 0.4669 | 5 | 1 | 15 | 58.37 |
C=C1CON=CNC(=S)N1 | C=C1CON=CNC(=S)N1 | true | CC1CCCCCC(C)C1 | C=C1CON=CNC(=S)N1 | 157.198 | 42.4534 | -0.0623 | 3 | 2 | 17 | 45.65 |
CNC=NC1=C(Cl)C=CO1 | CNC=Nc1occc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 158.588 | 40.9297 | 1.8122 | 2 | 1 | 17 | 37.53 |
CCC12CC1CCS2(=O)=O | CCC12CC1CCS2(=O)=O | true | CCC12CC1CCC2(C)C | O=S1(=O)CCC2CC21 | 160.238 | 39.5328 | 0.9736 | 2 | 0 | 22 | 34.14 |
CNN1C(C)C(=C)NC1=S | C=C1NC(=S)N(NC)C1C | false | CCC1C(C)CC(C)C1C | C=C1CNC(=S)N1 | 157.242 | 45.2344 | 0.2131 | 2 | 2 | 21 | 27.3 |
N=C1N=COC2=NSC=C12 | N=c1ncoc2nscc12 | false | CC1CCCC2CCCC12 | N=c1ncoc2nscc12 | 153.166 | 35.5357 | 0.76377 | 5 | 1 | 13 | 62.77 |
NC1CN=C2C=CSN2C1 | NC1CN=C2C=CSN2C1 | true | CC1CCC2CCCC2C1 | C1=CC2=NCCCN2S1 | 155.226 | 43.7144 | 0.2033 | 4 | 1 | 19 | 41.62 |
C1CC2=CNSC2=NC=N1 | C1=NCCC2=CNSC2=N1 | false | C1CCC2CCCC2CC1 | C1=NCCC2=CNSC2=N1 | 153.21 | 44.2207 | 0.9522 | 4 | 1 | 17 | 36.75 |
CC1N(C=O)C2=CSC=C12 | CC1c2cscc2N1C=O | false | CCC1C(C)C2CCCC12 | c1scc2c1CN2 | 153.206 | 41.277 | 1.7855 | 2 | 0 | 17 | 20.31 |
O=S1(=O)CC=CN=CNO1 | O=S1(=O)CC=CN=CNO1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CC=CN=CNO1 | 162.17 | 35.6395 | -0.607 | 5 | 1 | 16 | 67.76 |
CC1C=C(C)S(=O)(=O)N1O | CC1=CC(C)N(O)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | O=S1(=O)C=CCN1 | 163.198 | 35.7643 | 0.3133 | 3 | 1 | 19 | 57.61 |
CCC1=CNS(=O)(=O)C1C | CCC1=CNS(=O)(=O)C1C | true | CCC1CCC(C)(C)C1C | O=S1(=O)CC=CN1 | 161.226 | 39.8915 | 0.6018 | 2 | 1 | 21 | 46.17 |
CC1CC2CCS(=O)(=O)N12 | CC1CC2CCS(=O)(=O)N12 | true | CC1CC2CCC(C)(C)C12 | O=S1(=O)CCC2CCN21 | 161.226 | 38.1098 | 0.1827 | 2 | 0 | 21 | 37.38 |
C=CC1=C2SC=NN2C=C1 | C=Cc1ccn2ncsc12 | false | CCC1CCC2CCCC12 | c1cc2scnn2c1 | 150.206 | 43.16 | 2.0388 | 3 | 0 | 16 | 17.3 |
C#CC1CC1C1=CC=CS1 | C#CC1CC1c1cccs1 | false | CCC1CC1C1CCCC1 | c1csc(C2CC2)c1 | 148.23 | 44 | 2.4848 | 1 | 0 | 18 | 0 |
NC1=NC=C(S1)C1(O)CC1 | Nc1ncc(C2(O)CC2)s1 | false | CC1CCC(C2(C)CC2)C1 | c1ncc(C2CC2)s1 | 156.21 | 39.6572 | 0.7067 | 4 | 2 | 18 | 59.14 |
S=C1NC=CC(CC#N)N1 | N#CCC1C=CNC(=S)N1 | false | CCCC1CCCC(C)C1 | S=C1NC=CCN1 | 153.21 | 42.0274 | 0.26008 | 2 | 2 | 17 | 47.85 |
OC1CC(=O)C(=C)S1(=O)=O | C=C1C(=O)CC(O)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | C=C1C(=O)CCS1(=O)=O | 162.166 | 33.6906 | -0.7939 | 4 | 1 | 16 | 71.44 |
O=CC1=NC=C2C=CSN12 | O=Cc1ncc2ccsn12 | false | CCC1CCC2CCCC12 | c1cc2cncn2s1 | 152.178 | 38.4565 | 1.2083 | 4 | 0 | 14 | 34.37 |
C1OCC1NC1=NC=CS1 | c1csc(NC2COC2)n1 | false | C1CCC(CC2CCC2)C1 | c1csc(NC2COC2)n1 | 156.21 | 40.3437 | 0.9538 | 4 | 1 | 18 | 34.15 |
CC(C=NO)C1=CSC=C1 | CC(C=NO)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 155.222 | 43.0125 | 2.3116 | 3 | 1 | 19 | 32.59 |
O=S1(=O)CNN=COC=C1 | O=S1(=O)C=COC=NNC1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=COC=NNC1 | 162.17 | 35.6395 | -0.607 | 5 | 1 | 16 | 67.76 |
CNC1=NC2=C(COC2)S1 | CNc1nc2c(s1)COC2 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)COC2 | 156.21 | 40.1537 | 1.215 | 4 | 1 | 18 | 34.15 |
CCS(=O)(=O)CC(=O)NC | CCS(=O)(=O)CC(=O)NC | true | CCC(C)CC(C)(C)CC | 165.214 | 38.3945 | -0.8329 | 3 | 1 | 21 | 63.24 | |
CC1CCN=C2SN=CN12 | CC1CCN=C2SN=CN21 | false | CC1CCCC2CCCC12 | C1=NSC2=NCCCN12 | 155.226 | 44.303 | 1.1267 | 4 | 0 | 19 | 27.96 |
NC(=O)C1CNS(=O)(=O)C1 | NC(=O)C1CNS(=O)(=O)C1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)CCCN1 | 164.186 | 34.4739 | -1.9791 | 3 | 2 | 18 | 89.26 |
C=C1CC(=CS1(=O)=O)C#C | C#CC1=CS(=O)(=O)C(=C)C1 | false | CCC1CC(C)C(C)(C)C1 | C=C1CC=CS1(=O)=O | 154.19 | 39.5928 | 0.8357 | 2 | 0 | 16 | 34.14 |
ON=C1SN(CC#C)C=N1 | C#CCn1cnc(=NO)s1 | false | CCCC1CCC(CC)C1 | N=c1nc[nH]s1 | 155.182 | 36.2865 | -0.1323 | 5 | 1 | 15 | 50.41 |
NC=C1CC2NC2S1(=O)=O | NC=C1CC2NC2S1(=O)=O | true | CCC1CC2CC2C1(C)C | C=C1CC2NC2S1(=O)=O | 160.198 | 36.5189 | -1.0971 | 4 | 2 | 18 | 82.1 |
O=S1(=O)OC2C3CC1NC23 | O=S1(=O)OC2C3CC1NC32 | false | CC1(C)CC2C3CC1CC32 | O=S1(=O)OC2C3CC1NC32 | 161.182 | 32.6115 | -0.9672 | 4 | 1 | 17 | 55.4 |
CC(=N)NC(=C)S(O)(=O)=O | C=C(NC(C)=N)S(=O)(=O)O | false | CC(C)CC(C)C(C)(C)C | 164.186 | 37.225 | -0.06783 | 3 | 3 | 18 | 90.25 | |
COC=C1CCS(=O)(=O)N1 | COC=C1CCS(=O)(=O)N1 | true | CCCC1CCC(C)(C)C1 | C=C1CCS(=O)(=O)N1 | 163.198 | 36.6315 | -0.2027 | 3 | 1 | 19 | 55.4 |
CCC(C)(C)C1=NSN=N1 | CCC(C)(C)c1nnsn1 | false | CCC(C)(C)C1CCCC1 | c1nnsn1 | 157.242 | 41.021 | 1.6207 | 4 | 0 | 21 | 38.67 |
CC(CN=CN)S(N)(=O)=O | CC(CN=CN)S(N)(=O)=O | true | CCCCC(C)C(C)(C)C | 165.218 | 40.1156 | -1.3496 | 3 | 2 | 21 | 98.54 | |
S=C1NC2=CCCC22CN12 | S=C1NC2=CCCC23CN13 | false | CC1CC2CCCC23CC13 | S=C1NC2=CCCC23CN13 | 152.222 | 42.4877 | 0.6066 | 1 | 1 | 18 | 15.04 |
OCC1=CN=C(NC=N)S1 | N=CNc1ncc(CO)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.198 | 40.4432 | 0.65437 | 4 | 3 | 17 | 69 |
CC1NC(C)C2=CSC=C12 | CC1NC(C)c2cscc21 | false | CC1CC(C)C2CCCC12 | c1scc2c1CNC2 | 153.25 | 44.2847 | 2.4733 | 2 | 1 | 21 | 12.03 |
CN(N)S(=O)(=O)C1CCO1 | CN(N)S(=O)(=O)C1CCO1 | true | CC(C)C(C)(C)C1CCC1 | C1COC1 | 166.202 | 35.2272 | -1.1319 | 4 | 1 | 20 | 72.63 |
CC(C)ON(C=N)C(N)=S | CC(C)ON(C=N)C(N)=S | true | CCC(CC(C)C)C(C)C | 161.23 | 43.6291 | 0.47907 | 3 | 2 | 21 | 62.34 | |
CN(C=O)C1=C(N)C=NS1 | CN(C=O)c1sncc1N | false | CCC(C)C1CCCC1C | c1cnsc1 | 157.198 | 40.9934 | 0.3179 | 4 | 1 | 17 | 59.22 |
NNC(=S)NCC=CCO | NNC(=S)NCC=CCO | true | CCCCCCC(C)CC | 161.23 | 44.1496 | -1.1273 | 3 | 4 | 21 | 70.31 | |
CCC1=C2SN=CN2N=C1 | CCc1cnn2cnsc12 | false | CCC1CCC2CCCC12 | c1cc2sncn2n1 | 153.21 | 40.242 | 1.3532 | 4 | 0 | 17 | 30.19 |
CC1=NC2=C(OCC=C2)S1 | Cc1nc2c(s1)OCC=C2 | false | CC1CC2CCCCC2C1 | C1=Cc2ncsc2OC1 | 153.206 | 41.38 | 1.85712 | 3 | 0 | 17 | 22.12 |
O=CC1(CS(=O)(=O)O1)C#C | C#CC1(C=O)CS(=O)(=O)O1 | false | CCC1(CC)CC(C)(C)C1 | O=S1(=O)CCO1 | 160.15 | 32.4998 | -1.0827 | 4 | 0 | 14 | 60.44 |
CN1CCC(=C)S(=O)(=O)C1 | C=C1CCN(C)CS1(=O)=O | false | CC1CCC(C)C(C)(C)C1 | C=C1CCNCS1(=O)=O | 161.226 | 40.1738 | 0.2079 | 3 | 0 | 21 | 37.38 |
C=CC1=COC2=C1N=NS2 | C=Cc1coc2snnc12 | false | CCC1CCC2CCCC12 | c1cc2nnsc2o1 | 152.178 | 39.772 | 1.9273 | 4 | 0 | 14 | 38.92 |
S=C1NOCC2=CC=CN12 | S=C1NOCc2cccn21 | false | CC1CCCC2CCCC12 | S=C1NOCc2cccn21 | 154.194 | 40.3527 | 0.6559 | 3 | 1 | 16 | 26.19 |
O=S1(=O)NNCC2CC1N2 | O=S1(=O)NNCC2CC1N2 | true | CC1(C)CCCC2CC1C2 | O=S1(=O)NNCC2CC1N2 | 163.202 | 35.3869 | -1.888 | 4 | 3 | 19 | 70.23 |
OC1=CC=C(S1)C1CCC1 | Oc1ccc(C2CCC2)s1 | false | CC1CCC(C2CCC2)C1 | c1csc(C2CCC2)c1 | 154.234 | 42.5758 | 2.7212 | 2 | 1 | 20 | 20.23 |
C=CC1CC=CNS1(=O)=O | C=CC1CC=CNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCC=CN1 | 159.21 | 39.7975 | 0.3778 | 2 | 1 | 19 | 46.17 |
CN1CC(N)C1S(O)(=O)=O | CN1CC(N)C1S(=O)(=O)O | false | CC1CC(C)C1C(C)(C)C | C1CNC1 | 166.202 | 35.942 | -1.527 | 4 | 2 | 20 | 83.63 |
CC1=C2CNCC2=C(C)S1 | Cc1sc(C)c2c1CNC2 | false | CC1CC(C)C2CCCC12 | c1scc2c1CNC2 | 153.25 | 44.3367 | 1.96814 | 2 | 1 | 21 | 12.03 |
NC(=O)C1=C(SC=C1)C#C | C#Cc1sccc1C(N)=O | false | CCC1CCCC1C(C)C | c1ccsc1 | 151.19 | 40.7719 | 0.8283 | 2 | 1 | 15 | 43.09 |
CC(C)C1=CNC(=S)NC1 | CC(C)C1=CNC(=S)NC1 | true | CC1CCC(C(C)C)CC1 | S=C1NC=CCN1 | 156.254 | 46.6574 | 1.004 | 1 | 2 | 22 | 24.06 |
O=S1(=O)C=CC2=CCNC12 | O=S1(=O)C=CC2=CCNC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=CC2=CCNC21 | 157.194 | 37.9335 | -0.2158 | 3 | 1 | 17 | 46.17 |
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