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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NCC1=C(CN)C(=O)SN1 | NCc1[nH]sc(=O)c1CN | false | CCC1CCC(C)C1CC | O=c1cc[nH]s1 | 159.214 | 40.7225 | -0.6462 | 4 | 3 | 19 | 84.9 |
CC1=COC2=C1SN=C2N | Cc1coc2c(N)nsc12 | false | CC1CCC2C(C)CCC12 | c1cc2sncc2o1 | 154.194 | 41.0354 | 1.77992 | 4 | 1 | 16 | 52.05 |
CC12CCC1CNS2(=O)=O | CC12CCC1CNS2(=O)=O | true | CC1(C)CCC2CCC21C | O=S1(=O)NCC2CCC21 | 161.226 | 38.0515 | 0.0881 | 2 | 1 | 21 | 46.17 |
CC1=CC=C(S1)N1CCC1 | Cc1ccc(N2CCC2)s1 | false | CC1CCC(C2CCC2)C1 | c1csc(N2CCC2)c1 | 153.25 | 45.886 | 2.26662 | 2 | 0 | 21 | 3.24 |
CC1=C(O)N=CC(N)=C1Cl | Cc1c(O)ncc(N)c1Cl | false | CC1CCC(C)C(C)C1C | c1ccncc1 | 158.588 | 40.0612 | 1.33122 | 3 | 2 | 17 | 59.14 |
CN(CC=C)C1=CSC=C1 | C=CCN(C)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 153.25 | 47.786 | 2.3703 | 2 | 0 | 21 | 3.24 |
NC1C(C=C)C1S(O)(=O)=O | C=CC1C(N)C1S(=O)(=O)O | false | CCC1C(C)C1C(C)(C)C | C1CC1 | 163.198 | 36.999 | -0.6141 | 3 | 2 | 19 | 80.39 |
CC(CN)=CC1=NC=CS1 | CC(=Cc1nccs1)CN | false | CCC(C)CC1CCCC1 | c1cscn1 | 154.238 | 44.8194 | 1.5051 | 3 | 1 | 20 | 38.91 |
CN(N1CC1C#N)C(N)=S | CN(C(N)=S)N1CC1C#N | false | CCC1CC1C(C)C(C)C | C1CN1 | 156.214 | 40.6554 | -0.71542 | 3 | 1 | 18 | 56.06 |
CCC=CN(C)C(=S)NC | CCC=CN(C)C(=S)NC | true | CCCCC(C)C(C)CC | 158.27 | 48.8517 | 1.3462 | 1 | 1 | 24 | 15.27 | |
CC1=C(Cl)C(CCO)=CN1 | Cc1[nH]cc(CCO)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 159.616 | 41.3295 | 1.51132 | 1 | 2 | 20 | 36.02 |
CS(=O)(=O)CC(C=C)C=O | C=CC(C=O)CS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 162.21 | 39.4618 | 0.0321 | 3 | 0 | 20 | 51.21 | |
CC(COS(C)(=O)=O)C=O | CC(C=O)COS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 166.198 | 36.0238 | -0.2024 | 4 | 0 | 20 | 60.44 | |
CCCC1=CC(Cl)=CN1C | CCCc1cc(Cl)cn1C | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 157.644 | 44.418 | 2.631 | 1 | 0 | 22 | 4.93 |
CC1=NN(N)C2=C1C=CS2 | Cc1nn(N)c2sccc12 | false | CC1CC(C)C2CCCC12 | c1cc2cn[nH]c2s1 | 153.21 | 42.4974 | 1.12002 | 4 | 1 | 17 | 43.84 |
CN=C1SC(O)=CN1C=N | CN=c1sc(O)cn1C=N | false | CCC1CC(C)CC1CC | N=c1[nH]ccs1 | 157.198 | 39.6425 | 0.24087 | 5 | 2 | 17 | 61.37 |
CCC1=NSC2=C1C=CS2 | CCc1nsc2sccc12 | false | CCC1CCC2CCCC12 | c1cc2cnsc2s1 | 169.274 | 46.875 | 2.9202 | 3 | 0 | 17 | 12.89 |
CC1=C2CNC(=N)C2=CS1 | Cc1scc2c1CNC2=N | false | CC1CCC2C(C)CCC12 | N=C1NCc2cscc21 | 152.222 | 42.7244 | 1.48509 | 2 | 2 | 18 | 35.88 |
CNN1C(C)CONC1=S | CNN1C(=S)NOCC1C | false | CCC1C(C)CCCC1C | S=C1NCCON1 | 161.23 | 42.0464 | -0.369 | 3 | 2 | 21 | 36.53 |
CNNC(=S)NOCC#C | C#CCONC(=S)NNC | false | CCCCCC(C)CCC | 159.214 | 42.7141 | -0.8503 | 3 | 3 | 19 | 45.32 | |
CC1C(C)N(O)C(=S)N1N | CC1C(C)N(O)C(=S)N1N | true | CC1C(C)C(C)C(C)C1C | S=C1NCCN1 | 161.23 | 41.1739 | -0.0712 | 3 | 2 | 21 | 52.73 |
NC(=S)NC=COC1CC1 | NC(=S)NC=COC1CC1 | true | CC(C)CCCCC1CC1 | C1CC1 | 158.226 | 43.1681 | 0.4698 | 2 | 2 | 20 | 47.28 |
CC1=C(NC(=O)S1)C1CC1 | Cc1sc(=O)[nH]c1C1CC1 | false | CC1CC(C)C(C2CC2)C1 | O=c1[nH]c(C2CC2)cs1 | 155.222 | 41.6517 | 1.62222 | 2 | 1 | 19 | 32.86 |
O=S(=O)(OC1CC1)C1CC1 | O=S(=O)(OC1CC1)C1CC1 | true | CC(C)(CC1CC1)C1CC1 | O=S(=O)(OC1CC1)C1CC1 | 162.21 | 36.0488 | 0.6576 | 3 | 0 | 20 | 43.37 |
CC1(C)NC(=S)NCC=C1 | CC1(C)C=CCNC(=S)N1 | false | CC1CCCCC(C)(C)C1 | S=C1NCC=CCN1 | 156.254 | 46.9554 | 0.7989 | 1 | 2 | 22 | 24.06 |
CC(N)C(O)C1=CC=CS1 | CC(N)C(O)c1cccs1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 157.238 | 42.9282 | 1.1287 | 3 | 2 | 21 | 46.25 |
O=CCCC1COS1(=O)=O | O=CCCC1COS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCO1 | 164.182 | 33.9578 | -0.3059 | 4 | 0 | 18 | 60.44 |
CC(C)NN=C1SC=CS1 | CC(C)NN=c1sccs1 | false | CC(C)CCC1CCCC1 | N=c1sccs1 | 174.294 | 46.0307 | 1.6233 | 4 | 1 | 20 | 24.39 |
CNCS(=O)(=O)N(N)C=C | C=CN(N)S(=O)(=O)CNC | false | CCCC(C)(C)C(C)CC | 165.218 | 39.0699 | -1.1877 | 4 | 2 | 21 | 75.43 | |
COCCC1=CSC(C)=N1 | COCCc1csc(C)n1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 157.238 | 42.431 | 1.64042 | 3 | 0 | 21 | 22.12 |
NN1C(C#C)C(=O)NC1=S | C#CC1C(=O)NC(=S)N1N | false | CCC1C(C)CC(C)C1C | O=C1CNC(=S)N1 | 155.182 | 39.3881 | -1.4214 | 3 | 2 | 15 | 58.36 |
ClC1=CC=CC2=C1OCO2 | Clc1cccc2c1OCO2 | false | CC1CCCC2CCCC12 | c1ccc2c(c1)OCO2 | 156.568 | 37.575 | 2.0687 | 2 | 0 | 15 | 18.46 |
CC1C(C)N1C1=CN=CS1 | CC1C(C)N1c1cncs1 | false | CC1C(C)C1C1CCCC1 | c1ncc(N2CC2)s1 | 154.238 | 43.517 | 1.7401 | 3 | 0 | 20 | 15.9 |
CC1COCS(=O)(=O)N1N | CC1COCS(=O)(=O)N1N | true | CC1CCCC(C)(C)C1C | O=S1(=O)COCCN1 | 166.202 | 35.2272 | -1.1319 | 4 | 1 | 20 | 72.63 |
OC1CNC=CS(=O)(=O)C1 | O=S1(=O)C=CNCC(O)C1 | false | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CNCCC1 | 163.198 | 36.9363 | -1.1635 | 4 | 2 | 19 | 66.4 |
NS(=O)(=O)N1CC(CO)C1 | NS(=O)(=O)N1CC(CO)C1 | true | CCC1CC(C(C)(C)C)C1 | C1CNC1 | 166.202 | 35.256 | -1.886 | 3 | 2 | 20 | 83.63 |
CCC=C1CN(O)C(=S)N1 | CCC=C1CN(O)C(=S)N1 | true | CCCC1CC(C)C(C)C1 | C=C1CNC(=S)N1 | 158.226 | 42.6002 | 0.8596 | 2 | 2 | 20 | 35.5 |
CCS(=O)(=O)COCOC | CCS(=O)(=O)COCOC | true | CCCCCC(C)(C)CC | 168.214 | 37.2888 | -0.0009 | 4 | 0 | 22 | 52.6 | |
CCOC1=CS(=O)(=O)C=C1 | CCOC1=CS(=O)(=O)C=C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CC=C1 | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
CCC=NN1SC(=O)N=C1 | CCC=Nn1cnc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1nc[nH]s1 | 157.198 | 40.555 | 0.5487 | 5 | 0 | 17 | 47.25 |
CN1C(=N)C(NC1=S)C#N | CN1C(=N)C(C#N)NC1=S | false | CCC1CC(C)C(C)C1C | N=C1CNC(=S)N1 | 154.198 | 40.6244 | -0.32425 | 3 | 2 | 16 | 62.91 |
CON=C(C)NS(C)(=O)=O | CON=C(C)NS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 166.202 | 38.0975 | -0.4846 | 4 | 1 | 20 | 67.76 | |
CC1C2CCS(=O)(=O)NC12 | CC1C2CCS(=O)(=O)NC12 | true | CC1C2CCC(C)(C)CC12 | O=S1(=O)CCC2CC2N1 | 161.226 | 37.9815 | -0.056 | 2 | 1 | 21 | 46.17 |
CC(C)(N)CC1=NC=NS1 | CC(C)(N)Cc1ncns1 | false | CC(C)(C)CC1CCCC1 | c1ncsn1 | 157.242 | 41.8794 | 0.8179 | 4 | 1 | 21 | 51.8 |
ClC1=CC=CC=C1ON=C | C=NOc1ccccc1Cl | false | CCCC1CCCCC1C | c1ccccc1 | 155.584 | 41.629 | 2.3344 | 2 | 0 | 16 | 21.59 |
OCCC1CCS(=O)(=O)C1 | O=S1(=O)CCC(CCO)C1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)CCCC1 | 164.226 | 38.4636 | -0.1965 | 3 | 1 | 22 | 54.37 |
COC(C)(C)C1=NC=NS1 | COC(C)(C)c1ncns1 | false | CCC(C)(C)C1CCCC1 | c1ncsn1 | 158.226 | 39.944 | 1.4196 | 4 | 0 | 20 | 35.01 |
O=C1CCCNNC(=S)N1 | O=C1CCCNNC(=S)N1 | true | CC1CCCCCC(C)C1 | O=C1CCCNNC(=S)N1 | 159.214 | 41.1131 | -0.7245 | 3 | 3 | 19 | 53.16 |
O=S1(=O)CC2C=NN=C2O1 | O=S1(=O)CC2C=NN=C2O1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2C=NN=C2O1 | 160.154 | 34.2888 | -0.6395 | 5 | 0 | 14 | 68.09 |
O=C1N=CN2C1CNC2=S | O=C1N=CN2C(=S)NCC12 | false | CC1CCC2C(C)CCC12 | O=C1N=CN2C(=S)NCC12 | 155.182 | 39.7267 | -0.8864 | 2 | 1 | 15 | 44.7 |
N=C1NCCC2=NSC=C12 | N=C1NCCc2nscc21 | false | CC1CCCC2CCCC12 | N=C1NCCc2nscc21 | 153.21 | 40.6494 | 0.61417 | 3 | 2 | 17 | 48.77 |
OC1C2CCS(=O)(=O)C1O2 | O=S1(=O)CCC2OC1C2O | false | CC1C2CCC(C)(C)C1C2 | O=S1(=O)CCC2CC1O2 | 164.182 | 33.0716 | -1.1093 | 4 | 1 | 18 | 63.6 |
CC#CC1=NSC(C)=C1Cl | CC#Cc1nsc(C)c1Cl | false | CCCC1CCC(C)C1C | c1cnsc1 | 171.652 | 44.413 | 2.47632 | 2 | 0 | 16 | 12.89 |
CC1=NC=C(S1)C1CNC1 | Cc1ncc(C2CNC2)s1 | false | CC1CCC(C2CCC2)C1 | c1ncc(C2CNC2)s1 | 154.238 | 42.4617 | 1.13832 | 3 | 1 | 20 | 24.92 |
CC1=C(N=NS1)C(N)C#C | C#CC(N)c1nnsc1C | false | CCC(C)C1CCCC1C | c1csnn1 | 153.21 | 40.4074 | 0.47952 | 4 | 1 | 17 | 51.8 |
CC1C(=O)CC2=CSC=C12 | CC1C(=O)Cc2cscc21 | false | CC1CC2CCCC2C1C | O=C1Cc2cscc2C1 | 152.218 | 41.445 | 1.9768 | 2 | 0 | 18 | 17.07 |
CN=C1SN=C2N1CC2=O | CN=c1snc2n1CC2=O | false | CCC1CCC2C(C)CC12 | N=c1snc2n1CC2=O | 155.182 | 35.9215 | -0.3286 | 5 | 0 | 15 | 47.25 |
CC(C)(N)C#CS(N)(=O)=O | CC(C)(N)C#CS(N)(=O)=O | true | CC(C)(C)CCC(C)(C)C | 162.214 | 39.1496 | -1.0269 | 3 | 2 | 20 | 86.18 | |
CCC(C)C1=CC(=O)NS1 | CCC(C)c1cc(=O)[nH]s1 | false | CCC(C)C1CCC(C)C1 | O=c1ccs[nH]1 | 157.238 | 43.6457 | 1.9499 | 2 | 1 | 21 | 32.86 |
CC(N)S(=O)(=O)N1CC1C | CC1CN1S(=O)(=O)C(C)N | false | CC1CC1C(C)(C)C(C)C | C1CN1 | 164.23 | 38.7372 | -0.675 | 3 | 1 | 22 | 63.17 |
CC1(N)CCC2=C1N=CS2 | CC1(N)CCc2scnc21 | false | CC1(C)CCC2CCCC21 | c1nc2c(s1)CCC2 | 154.238 | 41.9744 | 1.2632 | 3 | 1 | 20 | 38.91 |
CCNC(CN)S(O)(=O)=O | CCNC(CN)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 168.218 | 38.0677 | -1.2315 | 4 | 3 | 22 | 92.42 | |
C1CC11CC2=CSN=C2C1 | c1snc2c1CC1(CC1)C2 | false | C1CC2CC3(CC3)CC2C1 | c1snc2c1CC1(CC1)C2 | 151.234 | 41.189 | 2.0219 | 2 | 0 | 19 | 12.89 |
CCOC1=NC(=N)N(C)S1 | CCOc1nc(=N)n(C)s1 | false | CCCC1CC(C)C(C)C1 | N=c1ncs[nH]1 | 159.214 | 38.1087 | 0.35977 | 5 | 1 | 19 | 50.9 |
NC1=C(CO)SC=C1CO | Nc1c(CO)csc1CO | false | CCC1CCC(CC)C1C | c1ccsc1 | 159.21 | 40.577 | 0.3149 | 4 | 3 | 19 | 66.48 |
CC#CC(N)C1=NSC=N1 | CC#CC(N)c1ncsn1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 153.21 | 40.2874 | 0.5612 | 4 | 1 | 17 | 51.8 |
C=CC1COC2=C1SC=C2 | C=CC1COc2ccsc21 | false | CCC1CCC2CCCC12 | c1cc2c(s1)CCO2 | 152.218 | 42.752 | 2.4101 | 2 | 0 | 18 | 9.23 |
CC(=O)NC1=C(N)C=NS1 | CC(=O)Nc1sncc1N | false | CC(C)CC1CCCC1C | c1cnsc1 | 157.198 | 40.8301 | 0.6837 | 4 | 2 | 17 | 68.01 |
CC1(N)C2CN2NS1(=O)=O | CC1(N)C2CN2NS1(=O)=O | true | CC1(C)CC2CC2C1(C)C | O=S1(=O)CC2CN2N1 | 163.202 | 35.1419 | -1.8065 | 4 | 2 | 19 | 75.2 |
CCC1=C(N)N=C(CO)S1 | CCc1sc(CO)nc1N | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 158.226 | 41.8272 | 0.78 | 4 | 2 | 20 | 59.14 |
CC(C)CN1N=CSC1=O | CC(C)Cn1ncsc1=O | false | CC(C)CC1CCCC1C | O=c1[nH]ncs1 | 158.226 | 41.212 | 0.9608 | 4 | 0 | 20 | 34.89 |
NC(=O)C(=C)C1=CC=NS1 | C=C(C(N)=O)c1ccns1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 154.194 | 40.3424 | 0.6416 | 3 | 1 | 16 | 55.98 |
O=S(=O)(C#C)C1CCCO1 | C#CS(=O)(=O)C1CCCO1 | false | CCC(C)(C)C1CCCC1 | C1CCOC1 | 160.194 | 36.7268 | 0.1284 | 3 | 0 | 18 | 43.37 |
CCN(C)C1=CC=C(C)S1 | CCN(C)c1ccc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 155.266 | 48 | 2.51262 | 2 | 0 | 23 | 3.24 |
COS(=O)(=O)C#CC(C)O | COS(=O)(=O)C#CC(C)O | true | CCC(C)(C)CCC(C)C | 164.182 | 35.3856 | -0.6957 | 4 | 1 | 18 | 63.6 | |
NC1(CCC1)C1=CSC=C1 | NC1(c2ccsc2)CCC1 | false | CC1(C2CCCC2)CCC1 | c1cc(C2CCC2)cs1 | 153.25 | 44.0354 | 2.086 | 2 | 1 | 21 | 26.02 |
NCCOC=CS(N)(=O)=O | NCCOC=CS(N)(=O)=O | true | CCCCCCC(C)(C)C | 166.202 | 37.2536 | -1.2786 | 4 | 2 | 20 | 95.41 | |
C=CC1=NSC2=C1N=CS2 | C=Cc1nsc2scnc12 | false | CCC1CCC2CCCC12 | c1nc2cnsc2s1 | 168.246 | 45.383 | 2.3958 | 4 | 0 | 14 | 25.78 |
OC1CC2CN2CS1(=O)=O | O=S1(=O)CN2CC2CC1O | false | CC1CC2CC2CC1(C)C | O=S1(=O)CCC2CN2C1 | 163.198 | 34.9046 | -1.235 | 4 | 1 | 19 | 57.38 |
CC1=CC(C)(C)OS1(=O)=O | CC1=CC(C)(C)OS1(=O)=O | true | CC1CC(C)(C)CC1(C)C | O=S1(=O)C=CCO1 | 162.21 | 37.8408 | 1.0288 | 3 | 0 | 20 | 43.37 |
NC1=CC(N)=C2C=CSN12 | Nc1cc(N)n2sccc12 | false | CC1CC(C)C2CCCC12 | c1cc2ccsn2c1 | 153.21 | 44.0988 | 1.1652 | 4 | 2 | 17 | 56.45 |
CNCCC1CS(=O)(=O)N1 | CNCCC1CS(=O)(=O)N1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCN1 | 164.23 | 39.2542 | -1.1025 | 3 | 2 | 22 | 58.2 |
CC(C#N)C1=NSC=C1Cl | CC(C#N)c1nscc1Cl | false | CCC(C)C1CCCC1C | c1cnsc1 | 172.64 | 41.152 | 2.42358 | 3 | 0 | 15 | 36.68 |
C=CC1=C2C=NSC2=NS1 | C=Cc1snc2sncc12 | false | CCC1CCC2CCCC12 | c1nsc2nscc12 | 168.246 | 45.383 | 2.3958 | 4 | 0 | 14 | 25.78 |
CC1=CC(Cl)=CC=C1NO | Cc1cc(Cl)ccc1NO | false | CCC1CCC(C)CC1C | c1ccccc1 | 157.6 | 41.5982 | 2.44952 | 2 | 2 | 18 | 32.26 |
N#CC1=NN=C(S1)C1CC1 | N#Cc1nnc(C2CC2)s1 | false | CCC1CCC(C2CC2)C1 | c1nnc(C2CC2)s1 | 151.194 | 36.599 | 1.28718 | 4 | 0 | 15 | 49.57 |
O=CNC=C1CNC(=S)N1 | O=CNC=C1CNC(=S)N1 | true | CCCCC1CCC(C)C1 | C=C1CNC(=S)N1 | 157.198 | 41.0191 | -0.9485 | 2 | 3 | 17 | 53.16 |
O=S1(=O)CCC(C1)=CC#N | N#CC=C1CCS(=O)(=O)C1 | false | CCCC1CCC(C)(C)C1 | C=C1CCS(=O)(=O)C1 | 157.194 | 36.9668 | 0.25488 | 3 | 0 | 17 | 57.93 |
CC12CS(=O)(=O)C1CNC2 | CC12CNCC1S(=O)(=O)C2 | false | CC1(C)CC2(C)CCCC12 | O=S1(=O)CC2CNCC21 | 161.226 | 38.5515 | -0.6071 | 3 | 1 | 21 | 46.17 |
COC1=C(N=CS1)C1CN1 | COc1scnc1C1CN1 | false | CCC1CCCC1C1CC1 | c1nc(C2CN2)cs1 | 156.21 | 39.4097 | 0.796 | 4 | 1 | 18 | 44.06 |
OC12CC1NS(=O)(=O)CC2 | O=S1(=O)CCC2(O)CC2N1 | false | CC1(C)CCC2(C)CC2C1 | O=S1(=O)CCC2CC2N1 | 163.198 | 34.8943 | -1.1871 | 3 | 2 | 19 | 66.4 |
NC1=C(Cl)C(CC#C)=CO1 | C#CCc1coc(N)c1Cl | false | CCCC1CCC(C)C1C | c1ccoc1 | 155.584 | 40.6674 | 1.6909 | 2 | 1 | 16 | 39.16 |
C=CN1C=NC2=CSN=C12 | C=Cn1cnc2csnc21 | false | CCC1CCC2CCCC12 | c1nc2csnc2[nH]1 | 151.194 | 41.792 | 1.5933 | 4 | 0 | 15 | 30.71 |
NC1CC2=C(C=NS2)C1O | NC1Cc2sncc2C1O | false | CC1CC2CCCC2C1C | c1nsc2c1CCC2 | 156.21 | 38.7532 | 0.0599 | 4 | 2 | 18 | 59.14 |
CCNC1=NC(C=C)=CS1 | C=Cc1csc(NCC)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 154.238 | 46.3687 | 2.2179 | 3 | 1 | 20 | 24.92 |
CCC#CCS(=O)(=O)OC | CCC#CCS(=O)(=O)OC | true | CCCCCC(C)(C)CC | 162.21 | 38.8628 | 0.376 | 3 | 0 | 20 | 43.37 | |
CCC1=C(O)SC(=C1)C#N | CCc1cc(C#N)sc1O | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 153.206 | 40.0768 | 1.88778 | 3 | 1 | 17 | 44.02 |
NNC(=S)N1CC(C1)C#C | C#CC1CN(C(=S)NN)C1 | false | CCC1CC(C(C)CC)C1 | C1CNC1 | 155.226 | 43.8171 | -0.7004 | 2 | 2 | 19 | 41.29 |
CC1OC2=C(C=CS2)C1O | CC1Oc2sccc2C1O | false | CC1CC2CCCC2C1C | c1cc2c(s1)OCC2 | 156.206 | 39.3688 | 1.5624 | 3 | 1 | 18 | 29.46 |
NS(=O)(=O)C1=NNCCC1 | NS(=O)(=O)C1=NNCCC1 | true | CC(C)(C)C1CCCCC1 | C1=NNCCC1 | 163.202 | 37.7789 | -1.0282 | 4 | 2 | 19 | 84.55 |
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