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)N1CC(=N)NC1=S | C=C(C)N1CC(=N)NC1=S | false | CC1CC(C)C(C(C)C)C1 | N=C1CNC(=S)N1 | 155.226 | 44.9804 | 0.68737 | 2 | 2 | 19 | 39.12 |
CC1(C)CN(C=N)C(=S)N1 | CC1(C)CN(C=N)C(=S)N1 | true | CCC1CC(C)(C)CC1C | S=C1NCCN1 | 157.242 | 45.3024 | 0.56217 | 2 | 2 | 21 | 39.12 |
CC1=CN=C2N1SC=C2N | Cc1cnc2c(N)csn12 | false | CC1CCC2C(C)CCC12 | c1cn2sccc2n1 | 153.21 | 42.2184 | 1.28642 | 4 | 1 | 17 | 43.32 |
COC1=CSC(=N)N1N=C | C=Nn1c(OC)csc1=N | false | CCC1CCC(C)C1CC | N=c1[nH]ccs1 | 157.198 | 39.6627 | 0.50137 | 5 | 1 | 17 | 50.37 |
CC=CC1=C2CNC2=NS1 | CC=Cc1snc2c1CN2 | false | CCCC1CCC2CCC12 | c1snc2c1CN2 | 152.222 | 44.1487 | 2.1017 | 3 | 1 | 18 | 24.92 |
CC#CS(=O)(=O)C=C(C)C | CC#CS(=O)(=O)C=C(C)C | true | CCCC(C)(C)CC(C)C | 158.222 | 41.8008 | 1.3057 | 2 | 0 | 20 | 34.14 | |
CC(N)C1=C(C)C(N)=CS1 | Cc1c(N)csc1C(C)N | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 156.254 | 46.0708 | 1.65842 | 3 | 2 | 22 | 52.04 |
COC1CN2CC2S1(=O)=O | COC1CN2CC2S1(=O)=O | true | CCC1CC2CC2C1(C)C | O=S1(=O)CCN2CC21 | 163.198 | 35.0778 | -0.971 | 4 | 0 | 19 | 46.38 |
CN(CC=C)C(=S)NC=N | C=CCN(C)C(=S)NC=N | false | CCCC(C)C(C)CCC | 157.242 | 47.3444 | 0.58577 | 2 | 2 | 21 | 39.12 | |
CC1=C(O)C(O)=C(CN)S1 | Cc1sc(CN)c(O)c1O | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 159.21 | 40.277 | 0.92642 | 4 | 3 | 19 | 66.48 |
O=S1(=O)COC2CN(C2)C1 | O=S1(=O)COC2CN(C2)C1 | true | CC1(C)CCC2CC(C2)C1 | O=S1(=O)COC2CN(C2)C1 | 163.198 | 35.0998 | -0.9694 | 4 | 0 | 19 | 46.61 |
CC(C)C(C#N)S(N)(=O)=O | CC(C)C(C#N)S(N)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 162.214 | 37.3462 | -0.17692 | 3 | 1 | 20 | 83.95 | |
CC(CN)CNS(C)(=O)=O | CC(CN)CNS(C)(=O)=O | true | CCC(C)CCC(C)(C)C | 166.246 | 41.0649 | -0.8696 | 3 | 2 | 24 | 72.19 | |
CC(=C)C1CC2=CSC=C12 | C=C(C)C1Cc2cscc21 | false | CC(C)C1CC2CCCC21 | c1scc2c1CC2 | 150.246 | 45.578 | 2.9639 | 1 | 0 | 20 | 0 |
CC12CC1C=CNC(=S)N2 | CC12CC1C=CNC(=S)N2 | true | CC1CCCC2CC2(C)C1 | S=C1NC=CC2CC2N1 | 154.238 | 44.5214 | 0.7564 | 1 | 2 | 20 | 24.06 |
CC(O)C1=NN=CC=C1Cl | CC(O)c1nnccc1Cl | false | CC(C)C1CCCCC1C | c1ccnnc1 | 158.588 | 37.6758 | 1.1833 | 3 | 1 | 17 | 46.01 |
NC(CS(O)(=O)=O)=NC=C | C=CN=C(N)CS(=O)(=O)O | false | CCCC(C)CC(C)(C)C | 164.186 | 38.235 | -0.6251 | 3 | 2 | 18 | 92.75 | |
CC1C2CNC2CS1(=O)=O | CC1C2CNC2CS1(=O)=O | true | CC1C2CCC2CC1(C)C | O=S1(=O)CC2CNC2C1 | 161.226 | 38.5295 | -0.6087 | 3 | 1 | 21 | 46.17 |
ClC1=C2CCC(C=C2)=C1Cl | Clc1c2ccc(c1Cl)CC2 | false | CC1C2CCC(CC2)C1C | c1cc2ccc1CC2 | 173.042 | 43.87 | 3.092 | 0 | 0 | 16 | 0 |
CC(C=C)C1=C(Cl)C=NO1 | C=CC(C)c1oncc1Cl | false | CCC(C)C1CCCC1C | c1cnoc1 | 157.6 | 40.125 | 2.6175 | 2 | 0 | 18 | 26.03 |
CC1CC(C)N(O)C(=S)N1 | CC1CC(C)N(O)C(=S)N1 | true | CC1CC(C)C(C)C(C)C1 | S=C1NCCCN1 | 160.242 | 42.9002 | 0.7328 | 2 | 2 | 22 | 35.5 |
CN1C(=N)CCNS1(=O)=O | CN1C(=N)CCNS1(=O)=O | true | CC1CCCC(C)(C)C1C | N=C1CCNS(=O)(=O)N1 | 163.202 | 37.0292 | -0.86643 | 3 | 2 | 19 | 73.26 |
CS(=O)(=O)C1=NC(N)=CN1 | CS(=O)(=O)c1nc(N)c[nH]1 | false | CC1CCC(C(C)(C)C)C1 | c1c[nH]cn1 | 161.186 | 36.1099 | -0.6046 | 4 | 2 | 17 | 88.84 |
CC1C2CC1S(=O)(=O)NO2 | CC1C2CC1S(=O)(=O)NO2 | true | CC1C2CCC(C)(C)C1C2 | O=S1(=O)NOC2CC1C2 | 163.198 | 34.4975 | -0.372 | 3 | 1 | 19 | 55.4 |
CC(C)C1=C(N)SC(C)=C1 | Cc1cc(C(C)C)c(N)s1 | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 155.266 | 47.5574 | 2.76212 | 2 | 1 | 23 | 26.02 |
CC1(CNS(N)(=O)=O)CN1 | CC1(CNS(N)(=O)=O)CN1 | true | CC(C)(C)CCC1(C)CC1 | C1CN1 | 165.218 | 37.5176 | -1.8586 | 3 | 3 | 21 | 94.13 |
CNCCONS(C)(=O)=O | CNCCONS(C)(=O)=O | true | CCCCCCC(C)(C)C | 168.218 | 37.8582 | -1.3134 | 4 | 2 | 22 | 67.43 | |
CC(C=O)C1=C(N)N=NS1 | CC(C=O)c1snnc1N | false | CCC(C)C1CCCC1C | c1csnn1 | 157.198 | 38.8004 | 0.4227 | 5 | 1 | 17 | 68.87 |
NCC1=CSC(=N1)C1CC1 | NCc1csc(C2CC2)n1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CC2)n1 | 154.238 | 41.9804 | 1.4792 | 3 | 1 | 20 | 38.91 |
C=C(C#N)C1=CSNC1=O | C=C(C#N)c1cs[nH]c1=O | false | CCC(C)C1CCCC1C | O=c1ccs[nH]1 | 152.178 | 39.5867 | 0.97318 | 3 | 1 | 14 | 56.65 |
C1C2ON=C3SC=NN3C12 | C1=NN2C(=NOC3CC32)S1 | false | C1CC2CCC3CC3C2C1 | C1=NN2C(=NOC3CC32)S1 | 155.182 | 38.635 | 0.4206 | 5 | 0 | 15 | 37.19 |
CC1=CNC(S1)=NC=NO | Cc1c[nH]c(=NC=NO)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 157.198 | 39.2482 | 0.70282 | 3 | 2 | 17 | 60.74 |
CC=CCCNC(=S)NN | CC=CCCNC(=S)NN | true | CCCCCCC(C)CC | 159.258 | 47.3548 | 0.2904 | 2 | 3 | 23 | 50.08 | |
CN1SC(=O)C2=C1OCC2 | Cn1sc(=O)c2c1OCC2 | false | CC1CC(C)C2CCCC12 | O=c1s[nH]c2c1CCO2 | 157.194 | 38.759 | 0.3817 | 4 | 0 | 17 | 31.23 |
N1C=NC(=N1)C1=CC=CS1 | c1csc(-c2nc[nH]n2)c1 | false | C1CCC(C2CCCC2)C1 | c1csc(-c2nc[nH]n2)c1 | 151.194 | 39.6957 | 1.5332 | 3 | 1 | 15 | 41.57 |
OC1=CC=CC2=CSC=C12 | Oc1cccc2cscc12 | false | CC1CCCC2CCCC12 | c1ccc2cscc2c1 | 150.202 | 43.4898 | 2.6069 | 2 | 1 | 16 | 20.23 |
CC(=C)C1=C2CCC2=CS1 | C=C(C)c1scc2c1CC2 | false | CC(C)C1CCC2CCC21 | c1scc2c1CC2 | 150.246 | 46.435 | 2.8798 | 1 | 0 | 20 | 0 |
NC(=N)C=CC1=CC=CS1 | N=C(N)C=Cc1cccs1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 152.222 | 45.2671 | 1.69727 | 2 | 2 | 18 | 49.87 |
CON=C1NC(N)=C(C)S1 | CON=c1[nH]c(N)c(C)s1 | false | CCCC1CC(C)C(C)C1 | N=c1[nH]ccs1 | 159.214 | 40.3911 | 0.42892 | 4 | 2 | 19 | 63.4 |
CC1=NN=C(OC2CC2)S1 | Cc1nnc(OC2CC2)s1 | false | CC1CCC(CC2CC2)C1 | c1nnc(OC2CC2)s1 | 156.21 | 38.296 | 1.38772 | 4 | 0 | 18 | 35.01 |
O=CC(=O)C1CCS1(=O)=O | O=CC(=O)C1CCS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CCC1 | 162.166 | 33.2628 | -1.0585 | 4 | 0 | 16 | 68.28 |
OC(C#C)S(=O)(=O)CC#C | C#CCS(=O)(=O)C(O)C#C | false | CCCC(C)(C)C(C)CC | 158.178 | 37.4596 | -1.014 | 3 | 1 | 16 | 54.37 | |
CCN(C)C1=C(Cl)C=NO1 | CCN(C)c1oncc1Cl | false | CCC(C)C1CCCC1C | c1cnoc1 | 160.604 | 40.457 | 1.7841 | 3 | 0 | 19 | 29.27 |
NCCCOC1=CSN=C1 | NCCCOc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 158.226 | 41.2804 | 0.8707 | 4 | 1 | 20 | 48.14 |
NCCC1=CSC=C1CO | NCCc1cscc1CO | false | CCCC1CCCC1CC | c1ccsc1 | 157.238 | 43.0002 | 0.7416 | 3 | 2 | 21 | 46.25 |
C=CC1CNC2=NSN=C12 | C=CC1CNc2nsnc21 | false | CCC1CCC2CCCC12 | C1Cc2nsnc2N1 | 153.21 | 41.3367 | 1.2332 | 4 | 1 | 17 | 37.81 |
OCC(=C)OC1=CSC=C1 | C=C(CO)Oc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 156.206 | 41.1728 | 1.6329 | 3 | 1 | 18 | 29.46 |
CN1SC(=CC1=NO)C#C | C#Cc1cc(=NO)n(C)s1 | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 154.194 | 38.5745 | 0.3578 | 4 | 1 | 16 | 37.52 |
CN1SC(=N)N=C1CC=O | Cn1sc(=N)nc1CC=O | false | CCCC1CC(C)CC1C | N=c1nc[nH]s1 | 157.198 | 36.7077 | -0.29753 | 5 | 1 | 17 | 58.74 |
CCN1SC(O)=C(N)C1=N | CCn1sc(O)c(N)c1=N | false | CCC1CC(C)C(C)C1C | N=c1ccs[nH]1 | 159.214 | 39.9149 | 0.33677 | 5 | 3 | 19 | 75.03 |
C=C1CCS(=O)(=O)C11CN1 | C=C1CCS(=O)(=O)C12CN2 | false | CC1CCC(C)(C)C12CC2 | C=C1CCS(=O)(=O)C12CN2 | 159.21 | 38.2775 | -0.3394 | 3 | 1 | 19 | 56.08 |
N=CN1CCS(=O)(=O)C=N1 | N=CN1CCS(=O)(=O)C=N1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)C=NNCC1 | 161.186 | 37.7685 | -0.73283 | 4 | 1 | 17 | 73.59 |
COC1(C)C=NNS1(=O)=O | COC1(C)C=NNS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CC=NN1 | 164.186 | 35.9615 | -0.7322 | 4 | 1 | 18 | 67.76 |
CN1C(=C)CNNS1(=O)=O | C=C1CNNS(=O)(=O)N1C | false | CC1CCCC(C)(C)C1C | C=C1CNNS(=O)(=O)N1 | 163.202 | 36.9612 | -1.2155 | 3 | 2 | 19 | 61.44 |
O=S1(=O)CNC2C(C#C)C12 | C#CC1C2NCS(=O)(=O)C12 | false | CCC1C2CCC(C)(C)C12 | O=S1(=O)CNC2CC21 | 157.194 | 36.8215 | -1.0379 | 3 | 1 | 17 | 46.17 |
O=C1CNC1C1=CSN=N1 | O=C1CNC1c1csnn1 | false | CC1CCC1C1CCCC1 | O=C1CNC1c1csnn1 | 155.182 | 35.6597 | -0.2485 | 5 | 1 | 15 | 54.88 |
C=CC(=C)N1SC=CC1=O | C=CC(=C)n1sccc1=O | false | CCC(C)C1CCCC1C | O=c1ccs[nH]1 | 153.206 | 44.106 | 1.5665 | 3 | 0 | 17 | 22 |
CC1N(C1(C)C)S(N)(=O)=O | CC1N(S(N)(=O)=O)C1(C)C | false | CC1C(C(C)(C)C)C1(C)C | C1CN1 | 164.23 | 38.4872 | -0.3274 | 2 | 1 | 22 | 63.17 |
CC=CCC1=C(Cl)C=CS1 | CC=CCc1sccc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 172.68 | 47.847 | 3.5201 | 1 | 0 | 19 | 0 |
CC1=CSC(N1)=NCCN | Cc1csc(=NCCN)[nH]1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 157.242 | 42.8911 | 0.24402 | 3 | 2 | 21 | 54.17 |
ON=C1NCC2=C1SN=C2 | ON=C1NCc2cnsc21 | false | CCC1CCC2CCCC12 | N=C1NCc2cnsc21 | 155.182 | 37.2772 | 0.3821 | 4 | 2 | 15 | 57.51 |
CC=C(C)S(=O)(=O)CC#N | CC=C(C)S(=O)(=O)CC#N | true | CCCC(C)(C)C(C)CC | 159.21 | 38.8308 | 0.84848 | 3 | 0 | 19 | 57.93 | |
NCC(NC(N)=S)=CC=C | C=CC=C(CN)NC(N)=S | false | CCCC(CC)CC(C)C | 157.242 | 47.2555 | -0.1518 | 2 | 3 | 21 | 64.07 | |
CC1=NS(=O)(=O)C=CC1=O | CC1=NS(=O)(=O)C=CC1=O | true | CC1CCC(C)(C)CC1C | O=C1C=CS(=O)(=O)N=C1 | 159.166 | 36.1758 | -0.1265 | 3 | 0 | 15 | 63.57 |
CC1=CSC2=C1C(=C)OC2 | C=C1OCc2scc(C)c21 | false | CC1CCC2CCC(C)C12 | C=C1OCc2sccc21 | 152.218 | 42.879 | 2.55742 | 2 | 0 | 18 | 9.23 |
ClC1=C2C=CC=CN2C=C1 | Clc1ccn2ccccc12 | false | CC1CCC2CCCCC12 | c1ccn2cccc2c1 | 151.596 | 42.407 | 2.5927 | 1 | 0 | 16 | 4.41 |
C1OC=CC2=C(O1)SC=N2 | C1=Cc2ncsc2OCO1 | false | C1CCC2CCCC2CC1 | C1=Cc2ncsc2OCO1 | 155.178 | 37.728 | 1.4803 | 4 | 0 | 15 | 31.35 |
C=CNS(=O)(=O)CC1CO1 | C=CNS(=O)(=O)CC1CO1 | true | CCCC(C)(C)CC1CC1 | C1CO1 | 163.198 | 36.8595 | -0.5519 | 3 | 1 | 19 | 58.7 |
CC(C)=C(C)C1=NC=CS1 | CC(C)=C(C)c1nccs1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 153.25 | 46.056 | 2.9564 | 2 | 0 | 21 | 12.89 |
CC(C)=C(C#N)S(C)(=O)=O | CC(C)=C(C#N)S(C)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 159.21 | 38.8308 | 0.84848 | 3 | 0 | 19 | 57.93 | |
CC1=CN(C(N)=S)C(=O)N1 | Cc1cn(C(N)=S)c(=O)[nH]1 | false | CC1CC(C)C(C(C)C)C1 | O=c1[nH]cc[nH]1 | 157.198 | 41.9731 | -0.42348 | 3 | 2 | 17 | 63.81 |
ClC1=CSN=C1C1CCO1 | Clc1csnc1C1CCO1 | false | CC1CCCC1C1CCC1 | c1cc(C2CCO2)ns1 | 175.64 | 40.434 | 2.2579 | 3 | 0 | 16 | 22.12 |
CC(CNC(N)=S)NC=O | CC(CNC(N)=S)NC=O | true | CCCC(C)CCC(C)C | 161.23 | 43.4498 | -1.0459 | 2 | 3 | 21 | 67.15 | |
NC1=C(CC=O)C=C(O)S1 | Nc1sc(O)cc1CC=O | false | CCCC1CC(C)CC1C | c1ccsc1 | 157.194 | 40.1642 | 0.7773 | 4 | 2 | 17 | 63.32 |
CNCCC(N)S(O)(=O)=O | CNCCC(N)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 168.218 | 38.0677 | -1.2315 | 4 | 3 | 22 | 92.42 | |
C=C1CC2C=CC1S2(=O)=O | C=C1CC2C=CC1S2(=O)=O | true | CC1CC2CCC1C2(C)C | C=C1CC2C=CC1S2(=O)=O | 156.206 | 39.3928 | 0.6681 | 2 | 0 | 18 | 34.14 |
C=CC1=C(OC=O)SC=N1 | C=Cc1ncsc1OC=O | false | CCCC1CCCC1CC | c1cscn1 | 155.178 | 38.897 | 1.3213 | 4 | 0 | 15 | 39.19 |
CC1C2CC2S(=O)(=O)C1O | CC1C2CC2S(=O)(=O)C1O | true | CC1C2CC2C(C)(C)C1C | O=S1(=O)CCC2CC21 | 162.21 | 35.9856 | -0.2422 | 3 | 1 | 20 | 54.37 |
CC1=CNC=C1NC(N)=S | Cc1c[nH]cc1NC(N)=S | false | CC(C)CC1CCCC1C | c1cc[nH]c1 | 155.226 | 45.9378 | 0.97862 | 1 | 3 | 19 | 53.84 |
CC(O)CC1=NN=C(C)S1 | Cc1nnc(CC(C)O)s1 | false | CC(C)CC1CCC(C)C1 | c1nncs1 | 158.226 | 40.0308 | 0.76982 | 4 | 1 | 20 | 46.01 |
CC1=C(N)N=C(S1)C(N)=O | Cc1sc(C(N)=O)nc1N | false | CC(C)C1CC(C)C(C)C1 | c1cscn1 | 157.198 | 39.7813 | 0.13262 | 4 | 2 | 17 | 82 |
O=C1SN=C(S1)C=CC#C | C#CC=Cc1nsc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1scns1 | 169.23 | 44.128 | 1.2112 | 4 | 0 | 13 | 29.96 |
COCCC(=O)S(C)(=O)=O | COCCC(=O)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 166.198 | 36.3438 | -0.4059 | 4 | 0 | 20 | 60.44 | |
CCNC1=CN=C(OC)S1 | CCNc1cnc(OC)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 158.226 | 42.8297 | 1.5835 | 4 | 1 | 20 | 34.15 |
NCC(O)C#CS(N)(=O)=O | NCC(O)C#CS(N)(=O)=O | true | CCC(C)CCC(C)(C)C | 164.186 | 35.9444 | -2.4446 | 4 | 3 | 18 | 106.41 | |
CC=NNC(=S)NCC#N | CC=NNC(=S)NCC#N | true | CCCCC(C)CCCC | 156.214 | 43.5154 | -0.02022 | 3 | 2 | 18 | 60.21 | |
O=CCN1CCNS1(=O)=O | O=CCN1CCNS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)NCCN1 | 164.186 | 34.5595 | -1.6647 | 3 | 1 | 18 | 66.48 |
COS(=O)(=O)C(=O)C(C)C | COS(=O)(=O)C(=O)C(C)C | true | CCC(C)(C)C(C)C(C)C | 166.198 | 35.7738 | 0.1452 | 4 | 0 | 20 | 60.44 | |
NC1=NC(C=O)=C(S1)C#C | C#Cc1sc(N)nc1C=O | false | CCC1CC(C)CC1CC | c1cscn1 | 152.178 | 39.8489 | 0.5191 | 4 | 1 | 14 | 55.98 |
C=CCC#CC1=CSN=C1 | C=CCC#Cc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 149.218 | 43.806 | 2.0707 | 2 | 0 | 17 | 12.89 |
O=S1(=O)C2C3C4CC2C1C34 | O=S1(=O)C2C3CC4C2C4C31 | false | CC1(C)C2C3CC4C2C4C31 | O=S1(=O)C2C3CC4C2C4C31 | 156.206 | 35.0728 | 0.0477 | 2 | 0 | 18 | 34.14 |
CC(C)ONC(=S)N(C)C | CC(C)ONC(=S)N(C)C | true | CC(C)CCC(C)C(C)C | 162.258 | 45.6417 | 0.7625 | 2 | 1 | 24 | 24.5 | |
CCC#CS(=O)(=O)OC=C | C=COS(=O)(=O)C#CCC | false | CCCCC(C)(C)CCC | 160.194 | 38.2688 | 0.8472 | 3 | 0 | 18 | 43.37 | |
ClC1=CC=NC2=C1OC=C2 | Clc1ccnc2ccoc12 | false | CC1CCCC2CCCC12 | c1cnc2ccoc2c1 | 153.568 | 39.019 | 2.4812 | 2 | 0 | 14 | 26.03 |
CC#CC(=O)C1=CSC=C1 | CC#CC(=O)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 150.202 | 42.0995 | 1.9541 | 2 | 0 | 16 | 17.07 |
C=C1CNCCS(=O)(=O)C1 | C=C1CNCCS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | C=C1CNCCS(=O)(=O)C1 | 161.226 | 40.6635 | -0.4394 | 3 | 1 | 21 | 46.17 |
NC(=S)NN=CC#CC=O | NC(=S)NN=CC#CC=O | true | CCCCCCCC(C)C | 155.182 | 42.2531 | -0.9923 | 3 | 2 | 15 | 67.48 | |
CCS(=O)(=O)C(CO)=CC | CC=C(CO)S(=O)(=O)CC | false | CCC(CC)C(C)(C)CC | 164.226 | 40.3036 | 0.3172 | 3 | 1 | 22 | 54.37 | |
N#CC1=C(N=CS1)C1CN1 | N#Cc1scnc1C1CN1 | false | CCC1CCCC1C1CC1 | c1nc(C2CN2)cs1 | 151.194 | 37.5727 | 0.65908 | 4 | 1 | 15 | 58.62 |
OCC1=C2N=COC2=CS1 | OCc1scc2ocnc12 | false | CCC1CCC2CCCC12 | c1nc2cscc2o1 | 155.178 | 37.8088 | 1.3816 | 4 | 1 | 15 | 46.26 |
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