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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN(O)S(=O)(=O)C1CCN1 | CN(O)S(=O)(=O)C1CCN1 | true | CC(C)C(C)(C)C1CCC1 | C1CNC1 | 166.202 | 34.877 | -1.0434 | 4 | 2 | 20 | 69.64 |
CC1=NN(CCO)C(=N)S1 | Cc1nn(CCO)c(=N)s1 | false | CCCC1CC(C)CC1C | N=c1[nH]ncs1 | 159.214 | 37.7815 | -0.27521 | 5 | 2 | 19 | 61.9 |
CNC1=CC(=O)C(Cl)=CN1 | CNc1cc(=O)c(Cl)c[nH]1 | false | CCC1CCC(C)C(C)C1 | O=c1cc[nH]cc1 | 158.588 | 41.6194 | 1.07 | 2 | 2 | 17 | 44.89 |
NN=CCN1SC(=O)C=C1 | NN=CCn1ccc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1cc[nH]s1 | 157.198 | 41.2584 | -0.1457 | 5 | 1 | 17 | 60.38 |
C=C1CNC(C#N)S1(=O)=O | C=C1CNC(C#N)S1(=O)=O | true | CCC1CCC(C)C1(C)C | C=C1CNCS1(=O)=O | 158.182 | 35.4635 | -0.63222 | 4 | 1 | 16 | 69.96 |
O=S1(=O)C2CNC2C2CN12 | O=S1(=O)C2CNC2C2CN21 | false | CC1(C)C2CCC2C2CC21 | O=S1(=O)C2CNC2C2CN21 | 160.198 | 34.9925 | -1.6456 | 3 | 1 | 18 | 49.18 |
CC1C2CC1N(O2)C(N)=S | CC1C2CC1N(C(N)=S)O2 | false | CC(C)C1CC2CC1C2C | C1C2CC1ON2 | 158.226 | 41.0664 | 0.2542 | 2 | 1 | 20 | 38.49 |
OC1=C2C(=C)C=NC2=NS1 | C=C1C=Nc2nsc(O)c21 | false | CC1CCC2CCC(C)C12 | C=C1C=Nc2nscc21 | 152.178 | 40.9648 | 1.5778 | 4 | 1 | 14 | 45.48 |
CC=C(CCO)S(N)(=O)=O | CC=C(CCO)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 165.214 | 38.567 | -0.4389 | 3 | 2 | 21 | 80.39 | |
C=CC1CC=NNC(=S)N1 | C=CC1CC=NNC(=S)N1 | true | CCC1CCCCC(C)C1 | S=C1NCCC=NN1 | 155.226 | 45.9634 | 0.3946 | 2 | 2 | 19 | 36.42 |
CC(O)C1=C(Cl)C=C(C)O1 | Cc1cc(Cl)c(C(C)O)o1 | false | CC1CC(C)C(C(C)C)C1 | c1ccoc1 | 160.6 | 39.0888 | 2.29472 | 2 | 1 | 19 | 33.37 |
CC1NCS(=O)(=O)C1(C)O | CC1NCS(=O)(=O)C1(C)O | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)CCNC1 | 165.214 | 37.0083 | -0.9411 | 4 | 2 | 21 | 66.4 |
CNC1=C(N)SC(C=C)=N1 | C=Cc1nc(NC)c(N)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 155.226 | 46.1641 | 1.41 | 4 | 2 | 19 | 50.94 |
CC1N2CC(C)(C2)S1(=O)=O | CC1N2CC(C)(C2)S1(=O)=O | true | CC1C2CC(C)(C2)C1(C)C | O=S1(=O)CN2CC1C2 | 161.226 | 38.3598 | -0.1649 | 3 | 0 | 21 | 37.38 |
CC1=CC2=C(S1)N(N)C=C2 | Cc1cc2ccn(N)c2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsc2[nH]1 | 152.222 | 44.7024 | 1.72502 | 3 | 1 | 18 | 30.95 |
NC(=O)CNC1=CSC=N1 | NC(=O)CNc1cscn1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 157.198 | 39.7981 | 0.0403 | 4 | 2 | 17 | 68.01 |
CN1C2CC2(C)N(C)C1=S | CN1C(=S)N(C)C2(C)CC12 | false | CC1C(C)C2CC2(C)C1C | S=C1NC2CC2N1 | 156.254 | 44.934 | 0.6795 | 1 | 0 | 22 | 6.48 |
C=CN1N=C2SC=CC2=N1 | C=Cn1nc2ccsc2n1 | false | CCC1CC2CCCC2C1 | c1cc2n[nH]nc2s1 | 151.194 | 41.792 | 1.5933 | 4 | 0 | 15 | 30.71 |
O=S1(=O)OCC2CCOC12 | O=S1(=O)OCC2CCOC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)OCC2CCOC21 | 164.182 | 32.7188 | -0.291 | 4 | 0 | 18 | 52.6 |
NCC(=C)C1=CNC(=O)S1 | C=C(CN)c1c[nH]c(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 156.21 | 43.0281 | 0.4083 | 3 | 2 | 18 | 58.88 |
C=C1C2CCC2NS1(=O)=O | C=C1C2CCC2NS1(=O)=O | true | CC1C2CCC2CC1(C)C | C=C1C2CCC2NS1(=O)=O | 159.21 | 37.7075 | 0.2117 | 2 | 1 | 19 | 46.17 |
COC(C)OC1=CSC=C1 | COC(C)Oc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 158.222 | 41.418 | 2.1193 | 3 | 0 | 20 | 18.46 |
CC#CCNC1=NN=CS1 | CC#CCNc1nncs1 | false | CCCCCC1CCCC1 | c1nncs1 | 153.21 | 41.8487 | 0.9733 | 4 | 1 | 17 | 37.81 |
NC1=NC(=O)SN1CC#C | C#CCn1sc(=O)nc1N | false | CCCC1CC(C)CC1C | O=c1nc[nH]s1 | 155.182 | 39.6194 | -0.4798 | 5 | 1 | 15 | 60.91 |
CC1CNS(=O)(=O)C1=NN | CC1CNS(=O)(=O)C1=NN | true | CCC1C(C)CCC1(C)C | N=C1CCNS1(=O)=O | 163.202 | 37.7089 | -1.1723 | 4 | 2 | 19 | 84.55 |
CC1=CNC(=S)NCCO1 | CC1=CNC(=S)NCCO1 | true | CC1CCCCC(C)CC1 | S=C1NC=COCCN1 | 158.226 | 43.4454 | 0.342 | 2 | 2 | 20 | 33.29 |
CC1(C)COC2=C1SN=C2 | CC1(C)COc2cnsc21 | false | CC1(C)CCC2CCCC21 | c1nsc2c1OCC2 | 155.222 | 40.635 | 1.8131 | 3 | 0 | 19 | 22.12 |
CC1CCNC(=S)NN1C | CC1CCNC(=S)NN1C | true | CC1CCCC(C)C(C)C1 | S=C1NCCCNN1 | 159.258 | 45.5784 | 0.0895 | 2 | 2 | 23 | 27.3 |
C1C2CCC3=C(N=CS3)C12 | c1nc2c(s1)CCC1CC21 | false | C1CC2CCC3CC3C2C1 | c1nc2c(s1)CCC1CC21 | 151.234 | 41.283 | 2.1928 | 2 | 0 | 19 | 12.89 |
CC1(C)OS(=O)(=O)C2NC12 | CC1(C)OS(=O)(=O)C2NC21 | false | CC1(C)CC(C)(C)C2CC21 | O=S1(=O)OCC2NC21 | 163.198 | 34.7955 | -0.5771 | 4 | 1 | 19 | 65.31 |
CCC(O)C1=C(Cl)C=NN1 | CCC(O)c1[nH]ncc1Cl | false | CCC(C)C1CCCC1C | c1cn[nH]c1 | 160.604 | 38.8485 | 1.5065 | 2 | 2 | 19 | 48.91 |
CN1C2(C)CC(C2)S1(=O)=O | CN1C2(C)CC(C2)S1(=O)=O | true | CC1C2(C)CC(C2)C1(C)C | O=S1(=O)NC2CC1C2 | 161.226 | 38.1098 | 0.1827 | 2 | 0 | 21 | 37.38 |
C=C1C(=N)NC2=CSN=C12 | C=C1C(=N)Nc2csnc21 | false | CC1CC2CCCC2C1C | C=C1C(=N)Nc2csnc21 | 151.194 | 42.4974 | 1.55907 | 3 | 2 | 15 | 48.77 |
COC1=CC=C(S1)C=NO | COc1ccc(C=NO)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 157.194 | 40.2515 | 1.5648 | 4 | 1 | 17 | 41.82 |
CC(C)OC1=C(C)C=NS1 | Cc1cnsc1OC(C)C | false | CC(C)CC1CCCC1C | c1cnsc1 | 157.238 | 42.615 | 2.23872 | 3 | 0 | 21 | 22.12 |
C1CC2=NSN=C2CCO1 | C1Cc2nsnc2CCO1 | false | C1CCC2CCCC2CC1 | C1Cc2nsnc2CCO1 | 156.21 | 38.136 | 0.6533 | 4 | 0 | 18 | 35.01 |
COCS(=O)(=O)C1(O)CC1 | COCS(=O)(=O)C1(O)CC1 | true | CCCC(C)(C)C1(C)CC1 | C1CC1 | 166.198 | 34.9796 | -0.5125 | 4 | 1 | 20 | 63.6 |
NCCC1=C(O)C(N)=NS1 | NCCc1snc(N)c1O | false | CCCC1CCC(C)C1C | c1cnsc1 | 159.214 | 40.9496 | -0.0679 | 5 | 3 | 19 | 85.16 |
CCC1ON(C=C1)C(N)=S | CCC1C=CN(C(N)=S)O1 | false | CCC1CCC(C(C)C)C1 | C1=CNOC1 | 158.226 | 42.9284 | 0.7695 | 2 | 1 | 20 | 38.49 |
NC1=NC(OCC#C)=NS1 | C#CCOc1nsc(N)n1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 155.182 | 38.6494 | 0.1323 | 5 | 1 | 15 | 61.03 |
NC1=C(N)C(=CS1)C1CO1 | Nc1scc(C2CO2)c1N | false | CC1CCC(C2CC2)C1C | c1cc(C2CO2)cs1 | 156.21 | 41.8368 | 0.9838 | 4 | 2 | 18 | 64.57 |
CC(=O)NC1=C(Cl)C=CS1 | CC(=O)Nc1sccc1Cl | false | CC(C)CC1CCCC1C | c1ccsc1 | 175.64 | 43.6327 | 2.3599 | 2 | 1 | 16 | 29.1 |
S=C1NCC(CNN1)C#N | N#CC1CNNC(=S)NC1 | false | CCC1CCCC(C)CC1 | S=C1NCCCNN1 | 156.214 | 40.8421 | -0.89152 | 3 | 3 | 18 | 59.88 |
C=CCC1=NN=C(S1)C=O | C=CCc1nnc(C=O)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 154.194 | 39.1975 | 1.0791 | 4 | 0 | 16 | 42.85 |
CCC(N)C1=CSC(C)=C1 | CCC(N)c1csc(C)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 155.266 | 46.2754 | 2.46632 | 2 | 1 | 23 | 26.02 |
CNCCN1SC=CC1=N | CNCCn1sccc1=N | false | CCCCC1CCCC1C | N=c1ccs[nH]1 | 157.242 | 42.0904 | 0.24847 | 4 | 2 | 21 | 40.81 |
CC1N(C)CC2=NSC=C12 | CC1c2csnc2CN1C | false | CC1CC2CCCC2C1C | c1snc2c1CNC2 | 154.238 | 41.996 | 1.6495 | 3 | 0 | 20 | 16.13 |
C#CC1=NSN=C1C1CO1 | C#Cc1nsnc1C1CO1 | false | CCC1CCCC1C1CC1 | c1nsnc1C1CO1 | 152.178 | 36.537 | 0.5907 | 4 | 0 | 14 | 38.31 |
C#CCC1CC2=NSN=C12 | C#CCC1Cc2nsnc21 | false | CCCC1CC2CCCC12 | C1Cc2nsnc21 | 150.206 | 39.804 | 1.2011 | 3 | 0 | 16 | 25.78 |
CCC1C(C)C2=CSN=C12 | CCC1c2nscc2C1C | false | CCC1C(C)C2CCCC12 | c1snc2c1CC2 | 153.25 | 43.561 | 2.7538 | 2 | 0 | 21 | 12.89 |
CN(C)C(=S)NC(=C)CO | C=C(CO)NC(=S)N(C)C | false | CCC(C)CC(C)C(C)C | 160.242 | 45.6465 | -0.0715 | 2 | 2 | 22 | 35.5 | |
C1CN=C(N1)C1=CC=NS1 | c1cc(C2=NCCN2)sn1 | false | C1CCC(C2CCCC2)C1 | c1cc(C2=NCCN2)sn1 | 153.21 | 41.5207 | 0.4929 | 4 | 1 | 17 | 37.28 |
CC1=NSC(O)=C1OC=C | C=COc1c(C)nsc1O | false | CCCC1C(C)CCC1C | c1cnsc1 | 157.194 | 39.3408 | 1.67942 | 4 | 1 | 17 | 42.35 |
CC=C1CNC(=S)N(N)C1 | CC=C1CNC(=S)N(N)C1 | true | CCC1CCC(C)C(C)C1 | C=C1CNC(=S)NC1 | 157.242 | 45.2511 | -0.0035 | 2 | 2 | 21 | 41.29 |
CCC1=C(O)C(CN)=CS1 | CCc1scc(CN)c1O | false | CCC1CCC(CC)C1C | c1ccsc1 | 157.238 | 43.2532 | 1.4748 | 3 | 2 | 21 | 46.25 |
CC1(CN(O)S1(=O)=O)C=C | C=CC1(C)CN(O)S1(=O)=O | false | CCC1(C)CC(C)C1(C)C | O=S1(=O)CCN1 | 163.198 | 36.0143 | -0.0343 | 3 | 1 | 19 | 57.61 |
CS(=O)(=O)C1CC(=O)CN1 | CS(=O)(=O)C1CC(=O)CN1 | true | CC1CCC(C(C)(C)C)C1 | O=C1CCNC1 | 163.198 | 36.2585 | -1.0805 | 4 | 1 | 19 | 63.24 |
NCC=CC1=NSC(=O)N1 | NCC=Cc1nsc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]cns1 | 157.198 | 40.8231 | -0.1967 | 4 | 2 | 17 | 71.77 |
O=S1(=O)OC2=CC=NN=C12 | O=S1(=O)Oc2ccnnc21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)Oc2ccnnc21 | 158.138 | 29.8458 | -0.4423 | 5 | 0 | 12 | 69.15 |
CN(C)CCS(=O)(=O)CO | CN(C)CCS(=O)(=O)CO | true | CCC(C)(C)CCC(C)C | 167.23 | 39.4266 | -1.0874 | 4 | 1 | 23 | 57.61 | |
ClC1=CNC2=C1CC=CC2 | Clc1c[nH]c2c1CC=CC2 | false | CC1CCC2CCCCC12 | C1=CCc2[nH]ccc2C1 | 153.612 | 42.3507 | 2.3229 | 0 | 1 | 18 | 15.79 |
NC1=CSC(N)=C1C1CN1 | Nc1csc(N)c1C1CN1 | false | CC1CCC(C)C1C1CC1 | c1cc(C2CN2)cs1 | 155.226 | 43.8875 | 0.5568 | 4 | 3 | 19 | 73.98 |
O=C1CCC1C1=CSN=C1 | O=C1CCC1c1cnsc1 | false | CC1CCC1C1CCCC1 | O=C1CCC1c1cnsc1 | 153.206 | 39.096 | 1.5896 | 3 | 0 | 17 | 29.96 |
CNN1C=C(Cl)C(C=O)=N1 | CNn1cc(Cl)c(C=O)n1 | false | CCC1CC(C)C(CC)C1 | c1cn[nH]c1 | 159.576 | 37.9092 | 0.5223 | 4 | 1 | 16 | 46.92 |
CC(C)C1=C(Cl)C(Cl)=CO1 | CC(C)c1occ(Cl)c1Cl | false | CC(C)C1CCC(C)C1C | c1ccoc1 | 179.046 | 42.817 | 3.7098 | 1 | 0 | 18 | 13.14 |
NC1=CSC(C=NO)=C1N | Nc1csc(C=NO)c1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 157.198 | 42.5243 | 0.7206 | 5 | 3 | 17 | 84.63 |
NC(=N)C1=C(SN=C1)C#N | N#Cc1sncc1C(=N)N | false | CCC1CCCC1C(C)C | c1cnsc1 | 152.182 | 37.8451 | 0.29885 | 4 | 2 | 14 | 86.55 |
NC1=CSN=C1CCCO | Nc1csnc1CCCO | false | CCCCC1CCCC1C | c1cnsc1 | 158.226 | 41.9332 | 0.6502 | 4 | 2 | 20 | 59.14 |
CC1=C(NCC#C)C=CS1 | C#CCNc1ccsc1C | false | CCCCC1CCCC1C | c1ccsc1 | 151.234 | 46.3787 | 2.10162 | 2 | 1 | 19 | 12.03 |
CC1=C(Cl)C=CN(O)C1=N | Cc1c(Cl)ccn(O)c1=N | false | CC1CCC(C)C(C)C1C | N=c1cccc[nH]1 | 158.588 | 37.2182 | 1.16669 | 3 | 2 | 17 | 49.01 |
O=S1(=O)NNCC2CNC12 | O=S1(=O)NNCC2CNC21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)NNCC2CNC21 | 163.202 | 35.3389 | -2.0305 | 4 | 3 | 19 | 70.23 |
CC(=O)C(=C)C1=NSN=N1 | C=C(C(C)=O)c1nnsn1 | false | CC(C)C(C)C1CCCC1 | c1nnsn1 | 155.182 | 37.419 | 0.5353 | 5 | 0 | 15 | 55.74 |
CNC(C)S(=O)(=O)C=CN | CNC(C)S(=O)(=O)C=CN | true | CCCC(C)(C)C(C)CC | 164.23 | 40.7689 | -0.6035 | 4 | 2 | 22 | 72.19 | |
CC1CN(C=NN)S1(=O)=O | CC1CN(C=NN)S1(=O)=O | true | CCCC1CC(C)C1(C)C | O=S1(=O)CCN1 | 163.202 | 37.7672 | -1.0777 | 4 | 1 | 19 | 75.76 |
CCC=C(C)C1=CSC=C1 | CCC=C(C)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 152.262 | 48.261 | 3.5614 | 1 | 0 | 22 | 0 |
C1C2C=CC3=C(N=CS3)N12 | C1=CC2CN2c2ncsc21 | false | C1CC2CCC3CC3C2C1 | C1=CC2CN2c2ncsc21 | 150.206 | 42.282 | 1.3585 | 3 | 0 | 16 | 15.9 |
CC1=CNC(=S)NC1CN | CC1=CNC(=S)NC1CN | true | CCC1CC(C)CCC1C | S=C1NC=CCN1 | 157.242 | 45.4688 | -0.3048 | 2 | 3 | 21 | 50.08 |
COCC1=NC(C=C)=NS1 | C=Cc1nsc(COC)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 156.21 | 40.713 | 1.3275 | 4 | 0 | 18 | 35.01 |
CC(CO)=CC1=CN=CS1 | CC(=Cc1cncs1)CO | false | CCC(C)CC1CCCC1 | c1cscn1 | 155.222 | 42.8508 | 1.5387 | 3 | 1 | 19 | 33.12 |
CC=CC(=C)C1=NSN=N1 | C=C(C=CC)c1nnsn1 | false | CCCC(C)C1CCCC1 | c1nnsn1 | 153.21 | 41.552 | 1.5224 | 4 | 0 | 17 | 38.67 |
NC1=NC(=NS1)C(=C)C#C | C#CC(=C)c1nsc(N)n1 | false | CCC(C)C1CCC(C)C1 | c1ncsn1 | 151.194 | 42.1884 | 0.7667 | 4 | 1 | 15 | 51.8 |
CNC1CC(NC)S1(=O)=O | CNC1CC(NC)S1(=O)=O | true | CCC1CC(CC)C1(C)C | O=S1(=O)CCC1 | 164.23 | 39.2322 | -1.1041 | 4 | 2 | 22 | 58.2 |
OC1C2CC1S(=O)(=O)NN2 | O=S1(=O)NNC2CC1C2O | false | CC1C2CCC(C)(C)C1C2 | O=S1(=O)NNC2CC1C2 | 164.186 | 33.391 | -2.0742 | 4 | 3 | 18 | 78.43 |
CCC(O)C1CS(=O)(=O)N1 | CCC(O)C1CS(=O)(=O)N1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCN1 | 165.214 | 37.0083 | -0.9411 | 3 | 2 | 21 | 66.4 |
CC1CC2CN2C(=S)NO1 | CC1CC2CN2C(=S)NO1 | true | CC1CCC(C)C2CC2C1 | S=C1NOCCC2CN12 | 158.226 | 41.3917 | 0.2689 | 2 | 1 | 20 | 24.27 |
CC=CC1=C(CN)C=CS1 | CC=Cc1sccc1CN | false | CCCC1CCCC1CC | c1ccsc1 | 153.25 | 46.9184 | 2.2399 | 2 | 1 | 21 | 26.02 |
CC1=NS(=O)(=O)C(=N)N=C1 | CC1=NS(=O)(=O)C(=N)N=C1 | true | CC1CCC(C)C(C)(C)C1 | N=C1N=CC=NS1(=O)=O | 159.17 | 38.2475 | -0.20373 | 3 | 1 | 15 | 82.71 |
CC(=C)C1=NNSC1=NO | C=C(C)c1n[nH]sc1=NO | false | CCC1CCCC1C(C)C | N=c1cn[nH]s1 | 157.198 | 38.5222 | 0.7942 | 4 | 2 | 17 | 61.27 |
S=C1NCCC(CN1)C#C | C#CC1CCNC(=S)NC1 | false | CCC1CCCC(C)CC1 | S=C1NCCCCN1 | 154.238 | 45.5434 | 0.1036 | 1 | 2 | 20 | 24.06 |
CNS(=O)(=O)NN1CC1C | CNS(=O)(=O)NN1CC1C | true | CCC(C)(C)CC1CC1C | C1CN1 | 165.218 | 37.2832 | -1.3407 | 3 | 2 | 21 | 61.21 |
CC1OC(CC=O)S1(=O)=O | CC1OC(CC=O)S1(=O)=O | true | CCCC1CC(C)C1(C)C | O=S1(=O)COC1 | 164.182 | 33.9358 | -0.3075 | 4 | 0 | 18 | 60.44 |
NCCCC1=CC(Cl)=CN1 | NCCCc1cc(Cl)c[nH]1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 158.632 | 43.1781 | 1.5594 | 1 | 2 | 21 | 41.81 |
CC1=CN=CN1S(N)(=O)=O | Cc1cncn1S(N)(=O)=O | false | CC1CCCC1C(C)(C)C | c1c[nH]cn1 | 161.186 | 35.4692 | -0.75688 | 4 | 1 | 17 | 77.98 |
CC1(CS(=O)(=O)CO)CC1 | CC1(CS(=O)(=O)CO)CC1 | true | CCC(C)(C)CC1(C)CC1 | C1CC1 | 164.226 | 38.2136 | 0.1511 | 3 | 1 | 22 | 54.37 |
OC1=C(CN2CC2)SN=C1 | Oc1cnsc1CN1CC1 | false | CC1CCCC1CC1CC1 | c1cc(CN2CC2)sn1 | 156.21 | 39.0558 | 0.6643 | 4 | 1 | 18 | 36.13 |
NNC=NC1=CC=C(O)S1 | NNC=Nc1ccc(O)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 157.198 | 41.4589 | 0.5768 | 4 | 3 | 17 | 70.64 |
NC1=CSC(NCC=C)=N1 | C=CCNc1nc(N)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 155.226 | 45.2131 | 1.3232 | 4 | 2 | 19 | 50.94 |
CC1=NC(C=C)=C(CO)S1 | C=Cc1nc(C)sc1CO | false | CCC1CC(C)CC1CC | c1cscn1 | 155.222 | 42.8648 | 1.58682 | 3 | 1 | 19 | 33.12 |
OC12CC1NC1=NSC=C21 | OC12CC1Nc1nscc12 | false | CC12CC1CC1CCCC12 | c1snc2c1C1CC1N2 | 154.194 | 38.0385 | 0.5285 | 4 | 2 | 16 | 45.15 |
CNS(=O)(=O)CCOC=C | C=COCCS(=O)(=O)NC | false | CCCCCC(C)(C)CC | 165.214 | 38.9955 | -0.3043 | 3 | 1 | 21 | 55.4 |
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