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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C1ON=C2SN=CN2C=C1 | C1=CN2C=NSC2=NOC1 | false | C1CCC2CCCC2CC1 | C1=CN2C=NSC2=NOC1 | 155.182 | 40.449 | 0.7934 | 5 | 0 | 15 | 37.19 |
CC1=C(CO)C=C(S1)C#N | Cc1sc(C#N)cc1CO | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 153.206 | 39.6938 | 1.4205 | 3 | 1 | 17 | 44.02 |
COCC=CC1=NC=NS1 | COCC=Cc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 156.21 | 40.819 | 1.1977 | 4 | 0 | 18 | 35.01 |
CC1CNS(=O)(=O)NC=N1 | CC1CNS(=O)(=O)NC=N1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)NC=NCCN1 | 163.202 | 38.0122 | -1.1592 | 3 | 2 | 19 | 70.56 |
CN(C=N)C(=S)N1CCC1 | CN(C=N)C(=S)N1CCC1 | true | CCC(C)C(C)C1CCC1 | C1CNC1 | 157.242 | 45.3347 | 0.51587 | 2 | 1 | 21 | 30.33 |
CC1C(C)=C(C)NS1(=O)=O | CC1=C(C)C(C)S(=O)(=O)N1 | false | CC1CC(C)(C)C(C)C1C | O=S1(=O)CC=CN1 | 161.226 | 39.8915 | 0.6018 | 2 | 1 | 21 | 46.17 |
NS(=O)(=O)CCCC=NO | NS(=O)(=O)CCCC=NO | true | CCCCCCC(C)(C)C | 166.202 | 37.4867 | -0.4849 | 4 | 2 | 20 | 92.75 | |
C=CC1=NSC2=C1C=CO2 | C=Cc1nsc2occc12 | false | CCC1CCC2CCCC12 | c1cc2cnsc2o1 | 151.19 | 41.977 | 2.5323 | 3 | 0 | 15 | 26.03 |
CN=CN1SC(=O)N=C1C | CN=Cn1sc(=O)nc1C | false | CCCC1CC(C)CC1C | O=c1nc[nH]s1 | 157.198 | 40.925 | 0.11942 | 5 | 0 | 17 | 47.25 |
C=CCON=C1NN=CS1 | C=CCON=c1[nH]ncs1 | false | CCCCCC1CCCC1 | N=c1[nH]ncs1 | 157.198 | 38.1767 | 0.4895 | 4 | 1 | 17 | 50.27 |
NC12CC1C(=O)NS2(=O)=O | NC12CC1C(=O)NS2(=O)=O | true | CC1CC(C)(C)C2(C)CC12 | O=C1NS(=O)(=O)C2CC12 | 162.17 | 32.0879 | -1.8791 | 4 | 2 | 16 | 89.26 |
CC#CC1CCNC(=S)N1 | CC#CC1CCNC(=S)N1 | true | CCCC1CCCC(C)C1 | S=C1NCCCN1 | 154.238 | 45.5914 | 0.2461 | 1 | 2 | 20 | 24.06 |
CC1CCCNNC(=S)N1 | CC1CCCNNC(=S)N1 | true | CC1CCCCCC(C)C1 | S=C1NCCCCNN1 | 159.258 | 45.5681 | 0.1374 | 2 | 3 | 23 | 36.09 |
N=C1SNC=C1CCC#N | N#CCCc1c[nH]sc1=N | false | CCCCC1CCCC1C | N=c1cc[nH]s1 | 153.21 | 38.4584 | 1.01185 | 3 | 2 | 17 | 63.43 |
NC(=S)N1CC2(N)CC2O1 | NC(=S)N1CC2(N)CC2O1 | true | CC(C)C1CC2CC2(C)C1 | C1NOC2CC12 | 159.214 | 39.8998 | -1.053 | 3 | 2 | 19 | 64.51 |
CC1=CCCS(=O)(=O)CC1 | CC1=CCCS(=O)(=O)CC1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)CCC=CCC1 | 160.238 | 41.6448 | 1.1413 | 2 | 0 | 22 | 34.14 |
NCC(=O)N1CCS1(=O)=O | NCC(=O)N1CCS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CCN1 | 164.186 | 34.5542 | -1.8829 | 4 | 1 | 18 | 80.47 |
CC1=C(N)C(=CS1)C1CO1 | Cc1scc(C2CO2)c1N | false | CC1CCC(C2CC2)C1C | c1cc(C2CO2)cs1 | 155.222 | 42.1614 | 1.71002 | 3 | 1 | 19 | 38.55 |
OC12CC1C1OC1S2(=O)=O | O=S1(=O)C2OC2C2CC21O | false | CC1(C)C2CC2C2CC21C | O=S1(=O)C2CC2C2OC21 | 162.166 | 30.6376 | -1.1518 | 4 | 1 | 16 | 66.9 |
CNC12CC1S(=O)(=O)NC2 | CNC12CNS(=O)(=O)C1C2 | false | CCC12CCC(C)(C)C1C2 | O=S1(=O)NCC2CC21 | 162.214 | 37.1182 | -1.3501 | 3 | 2 | 20 | 58.2 |
CS(=O)(=O)CC(=NO)C#C | C#CC(CS(C)(=O)=O)=NO | false | CCC(CC)CC(C)(C)C | 161.182 | 37.7653 | -0.5056 | 4 | 1 | 17 | 66.73 | |
S=C1NCC2CCC=NN12 | S=C1NCC2CCC=NN12 | true | CC1CCC2CCCCC12 | S=C1NCC2CCC=NN12 | 155.226 | 43.9537 | 0.3247 | 2 | 1 | 19 | 27.63 |
OC1=C(Cl)C(Cl)=C(N1)C#C | C#Cc1[nH]c(O)c(Cl)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 176.002 | 40.4125 | 2.0084 | 1 | 2 | 13 | 36.02 |
CN1C(=O)C2NC2S1(=O)=O | CN1C(=O)C2NC2S1(=O)=O | true | CC1C2CC2C(C)(C)C1C | O=C1NS(=O)(=O)C2NC12 | 162.17 | 32.4015 | -1.9139 | 4 | 1 | 16 | 76.39 |
CCC12CC(CN1)S2(=O)=O | CCC12CC(CN1)S2(=O)=O | true | CCC12CCC(C1)C2(C)C | O=S1(=O)C2CNC1C2 | 161.226 | 38.3495 | -0.117 | 3 | 1 | 21 | 46.17 |
N=C1SN=C2C=CC=CN12 | N=c1snc2ccccn12 | false | CC1CCC2CCCCC12 | N=c1snc2ccccn12 | 151.194 | 38.9237 | 0.87527 | 4 | 1 | 15 | 41.15 |
S=C1NCC#CCC=NN1 | S=C1NCC#CCC=NN1 | true | CC1CCCCCCCC1 | S=C1NCC#CCC=NN1 | 153.21 | 44.6214 | -0.1566 | 2 | 2 | 17 | 36.42 |
CC1C(=C)C(C)=CS1(=O)=O | C=C1C(C)=CS(=O)(=O)C1C | false | CC1CC(C)(C)C(C)C1C | C=C1C=CS(=O)(=O)C1 | 158.222 | 41.2788 | 1.2633 | 2 | 0 | 20 | 34.14 |
O=S1(=O)OCCCC11CO1 | O=S1(=O)OCCCC12CO2 | false | CC1(C)CCCCC12CC2 | O=S1(=O)OCCCC12CO2 | 164.182 | 32.7888 | -0.1469 | 4 | 0 | 18 | 55.9 |
CC(=CS(=O)(=O)C#C)C#C | C#CC(C)=CS(=O)(=O)C#C | false | CCC(C)CC(C)(C)CC | 154.19 | 40.3428 | 0.5289 | 2 | 0 | 16 | 34.14 | |
CC(O)C1CC1NC(N)=S | CC(O)C1CC1NC(N)=S | true | CC(C)CC1CC1C(C)C | C1CC1 | 160.242 | 43.4969 | -0.4111 | 2 | 3 | 22 | 58.28 |
CC1N(CC#N)CS1(=O)=O | CC1N(CC#N)CS1(=O)=O | true | CCCC1CC(C)(C)C1C | O=S1(=O)CNC1 | 160.198 | 35.5678 | -0.45612 | 4 | 0 | 18 | 61.17 |
C=CCC1=NSC=C1C#C | C#Cc1csnc1CC=C | false | CCCC1CCCC1CC | c1cnsc1 | 149.218 | 43.95 | 1.8529 | 2 | 0 | 17 | 12.89 |
CC(C)(O)S(=O)(=O)CCO | CC(C)(O)S(=O)(=O)CCO | true | CCCC(C)(C)C(C)(C)C | 168.214 | 37.1704 | -0.8781 | 4 | 2 | 22 | 74.6 | |
OC1=C2CNCC(S2)=C1O | Oc1c2sc(c1O)CNC2 | false | CC1C2CCCC(C2)C1C | c1cc2sc1CNC2 | 157.194 | 38.1923 | 0.7625 | 4 | 3 | 17 | 52.49 |
CS(=O)(=O)C=C(N)C(N)=N | CS(=O)(=O)C=C(N)C(=N)N | false | CC(C)C(C)CC(C)(C)C | 163.202 | 39.0283 | -1.23293 | 4 | 3 | 19 | 110.03 | |
CN1C2CC(C2)OS1(=O)=O | CN1C2CC(C2)OS1(=O)=O | true | CC1C2CC(C2)CC1(C)C | O=S1(=O)NC2CC(C2)O1 | 163.198 | 34.5778 | -0.2758 | 3 | 0 | 19 | 46.61 |
CC1=NSC(COC=O)=C1 | Cc1cc(COC=O)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 157.194 | 37.704 | 1.12452 | 4 | 0 | 17 | 39.19 |
CC(C#N)C1=C(C)SC=C1 | Cc1sccc1C(C)C#N | false | CCC(C)C1CCCC1C | c1ccsc1 | 151.234 | 43.084 | 2.6836 | 2 | 0 | 19 | 23.79 |
NC1=NSC2=C1C(=C)CN2 | C=C1CNc2snc(N)c21 | false | CC1CCC2CCC(C)C12 | C=C1CNc2sncc21 | 153.21 | 44.0501 | 1.164 | 4 | 2 | 17 | 50.94 |
NC1=C(C=O)C=C(CO)S1 | Nc1sc(CO)cc1C=O | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 157.194 | 40.0417 | 0.6351 | 4 | 2 | 17 | 63.32 |
CCC1(C)CNC(=S)NC1 | CCC1(C)CNC(=S)NC1 | true | CCC1(C)CCC(C)CC1 | S=C1NCCCN1 | 158.27 | 47.0014 | 0.8804 | 1 | 2 | 24 | 24.06 |
O=CNC1=C(SC=C1)C#C | C#Cc1sccc1NC=O | false | CCCC1CCCC1CC | c1ccsc1 | 151.19 | 41.9407 | 1.2977 | 2 | 1 | 15 | 29.1 |
C=C1CCOC2=C1SN=N2 | C=C1CCOc2nnsc21 | false | CC1CCCC2CCCC12 | C=C1CCOc2nnsc21 | 154.194 | 39.055 | 1.3338 | 4 | 0 | 16 | 35.01 |
CC1=NC(CC=NO)=NS1 | Cc1nc(CC=NO)ns1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 157.198 | 38.6285 | 0.84902 | 5 | 1 | 17 | 58.37 |
NCCC1=C(Cl)C(Cl)=CO1 | NCCc1occ(Cl)c1Cl | false | CCCC1CCC(C)C1C | c1ccoc1 | 180.034 | 41.4864 | 2.0876 | 2 | 1 | 17 | 39.16 |
CC1=CC2=C(S1)C=NOC2 | Cc1cc2c(s1)C=NOC2 | false | CC1CC2CCCCC2C1 | C1=NOCc2ccsc21 | 153.206 | 41.439 | 1.92062 | 3 | 0 | 17 | 21.59 |
CCC1=CSC(C=CC)=C1 | CC=Cc1cc(CC)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 152.262 | 48.405 | 3.3436 | 1 | 0 | 22 | 0 |
NC(=S)NC1CNC1C#C | C#CC1NCC1NC(N)=S | false | CCC1CCC1CC(C)C | C1CNC1 | 155.226 | 44.3328 | -1.2068 | 2 | 3 | 19 | 50.08 |
CN(O)S(=O)(=O)NC1CC1 | CN(O)S(=O)(=O)NC1CC1 | true | CC(C)C(C)(C)CC1CC1 | C1CC1 | 166.202 | 34.627 | -0.6958 | 3 | 2 | 20 | 69.64 |
CC1=C(CC2CC2)N=CS1 | Cc1scnc1CC1CC1 | false | CC1CCCC1CC1CC1 | c1nc(CC2CC2)cs1 | 153.25 | 43.279 | 2.40402 | 2 | 0 | 21 | 12.89 |
CC1=NC(NC=O)=C(C)S1 | Cc1nc(NC=O)c(C)s1 | false | CCCC1CC(C)CC1C | c1cscn1 | 156.21 | 41.2747 | 1.32824 | 3 | 1 | 18 | 41.99 |
CCN1SC(=N)N=C1C#C | C#Cc1nc(=N)sn1CC | false | CCC1CC(C)CC1CC | N=c1nc[nH]s1 | 153.21 | 39.5677 | 0.42527 | 4 | 1 | 17 | 41.67 |
CN1C=NC(N)=C(Cl)C1=O | Cn1cnc(N)c(Cl)c1=O | false | CC1CCC(C)C(C)C1C | O=c1ccnc[nH]1 | 159.576 | 38.9004 | 0.0159 | 4 | 1 | 16 | 60.91 |
CC(C1(C)CO1)S(N)(=O)=O | CC(C1(C)CO1)S(N)(=O)=O | true | CC(C(C)(C)C)C1(C)CC1 | C1CO1 | 165.214 | 36.9262 | -0.5477 | 3 | 1 | 21 | 72.69 |
CC1C(CS(N)(=O)=O)N1C | CC1C(CS(N)(=O)=O)N1C | true | CC1C(C)C1CC(C)(C)C | C1CN1 | 164.23 | 38.9872 | -1.0226 | 3 | 1 | 22 | 63.17 |
NC1COC(=C)NS1(=O)=O | C=C1NS(=O)(=O)C(N)CO1 | false | CC1CCC(C)C(C)(C)C1 | C=C1NS(=O)(=O)CCO1 | 164.186 | 35.1229 | -1.308 | 4 | 2 | 18 | 81.42 |
C#CC1NN=C2SNC=C12 | C#CC1NN=C2SNC=C21 | false | CCC1CCC2CCCC12 | C1=C2CNN=C2SN1 | 151.194 | 42.0014 | 0.0402 | 4 | 2 | 15 | 36.42 |
O=CC1=CC2=C(CCC2)S1 | O=Cc1cc2c(s1)CCC2 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)CCC2 | 152.218 | 41.7315 | 2.0493 | 2 | 0 | 18 | 17.07 |
O=S1(=O)CNC2CCC2N1 | O=S1(=O)CNC2CCC2N1 | true | CC1(C)CCC2CCC2C1 | O=S1(=O)CNC2CCC2N1 | 162.214 | 36.8682 | -1.0025 | 3 | 2 | 20 | 58.2 |
CCC(=O)C1CS(=O)(=O)O1 | CCC(=O)C1CS(=O)(=O)O1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCO1 | 164.182 | 33.9578 | -0.3059 | 4 | 0 | 18 | 60.44 |
NCC1CNC(=S)N1C=O | NCC1CNC(=S)N1C=O | true | CCC1CCC(C)C1CC | S=C1NCCN1 | 159.214 | 41.3461 | -1.3398 | 3 | 2 | 19 | 58.36 |
COCC1=C(N=CS1)C#C | C#Cc1ncsc1COC | false | CCCC1CCCC1CC | c1cscn1 | 153.206 | 40.762 | 1.2708 | 3 | 0 | 17 | 22.12 |
NCCCS(=O)(=O)NC=C | C=CNS(=O)(=O)CCCN | false | CCCCC(C)(C)CCC | 164.23 | 40.7909 | -0.6019 | 3 | 2 | 22 | 72.19 | |
CC1=C(O)SC(=N)N1C=C | C=Cn1c(C)c(O)sc1=N | false | CCC1C(C)CC(C)C1C | N=c1[nH]ccs1 | 156.21 | 40.9525 | 1.14359 | 4 | 2 | 18 | 49.01 |
CC1(NC(=S)NC=C1)C#C | C#CC1(C)C=CNC(=S)N1 | false | CCC1(C)CCCC(C)C1 | S=C1NC=CCN1 | 152.222 | 45.2474 | 0.3697 | 1 | 2 | 18 | 24.06 |
CNNS(=O)(=O)COC=C | C=COCS(=O)(=O)NNC | false | CCCCC(C)(C)CCC | 166.202 | 37.2642 | -0.8422 | 4 | 2 | 20 | 67.43 | |
N=CNC1CC2=CSC=C12 | N=CNC1Cc2cscc21 | false | CCCC1CC2CCCC12 | c1scc2c1CC2 | 152.222 | 42.6834 | 1.54197 | 2 | 2 | 18 | 35.88 |
CNC1=CSC(CN)=C1O | CNc1csc(CN)c1O | false | CCC1CCC(CC)C1C | c1ccsc1 | 158.226 | 43.4219 | 0.9541 | 4 | 3 | 20 | 58.28 |
O=S1(=O)NC2C3CC(N3)C12 | O=S1(=O)NC2C3CC(N3)C21 | false | CC1(C)CC2C3CC(C3)C21 | O=S1(=O)NC2C3CC(N3)C21 | 160.198 | 34.9602 | -1.5993 | 3 | 2 | 18 | 58.2 |
CC=COC1=CC(=O)NS1 | CC=COc1cc(=O)[nH]s1 | false | CCCCC1CCC(C)C1 | O=c1ccs[nH]1 | 157.194 | 40.3817 | 1.3488 | 3 | 1 | 17 | 42.09 |
COCC1=NC(C)=C(C)S1 | COCc1nc(C)c(C)s1 | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 157.238 | 42.301 | 1.90634 | 3 | 0 | 21 | 22.12 |
NC(=S)NC1=C(N)OC=C1 | NC(=S)Nc1ccoc1N | false | CC(C)CC1CCCC1C | c1ccoc1 | 157.198 | 43.5285 | 0.5173 | 3 | 3 | 17 | 77.21 |
CC(C)(C)C1=CSC(N)=N1 | CC(C)(C)c1csc(N)n1 | false | CC1CCC(C(C)(C)C)C1 | c1cscn1 | 156.254 | 45.2264 | 2.0228 | 3 | 1 | 22 | 38.91 |
COS(=O)(=O)C1OC1C#C | C#CC1OC1S(=O)(=O)OC | false | CCC1CC1C(C)(C)CC | C1CO1 | 162.166 | 33.4228 | -0.6793 | 4 | 0 | 16 | 55.9 |
C=C1C=CC2=C1SC(=O)N2 | C=C1C=Cc2[nH]c(=O)sc21 | false | CC1CC2CCC(C)C2C1 | C=C1C=Cc2[nH]c(=O)sc21 | 151.19 | 43.0077 | 1.4764 | 2 | 1 | 15 | 32.86 |
CC#CC1=C(C)C(=O)NS1 | CC#Cc1s[nH]c(=O)c1C | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 153.206 | 42.2287 | 1.11622 | 2 | 1 | 17 | 32.86 |
OCC1C(=C)CCS1(=O)=O | C=C1CCS(=O)(=O)C1CO | false | CCC1C(C)CCC1(C)C | C=C1CCS(=O)(=O)C1 | 162.21 | 38.4176 | -0.278 | 3 | 1 | 20 | 54.37 |
C=C1CN2CC2S(=O)(=O)N1 | C=C1CN2CC2S(=O)(=O)N1 | true | CC1CC2CC2C(C)(C)C1 | C=C1CN2CC2S(=O)(=O)N1 | 160.198 | 36.5565 | -0.9252 | 3 | 1 | 18 | 49.18 |
C=C1N=CN=CNS1(=O)=O | C=C1N=CN=CNS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1N=CN=CNS1(=O)=O | 159.17 | 38.1795 | -0.5528 | 4 | 1 | 15 | 70.89 |
CCC1(CN1C)S(O)(=O)=O | CCC1(S(=O)(=O)O)CN1C | false | CCC1(C(C)(C)C)CC1C | C1CN1 | 165.214 | 37.2006 | -0.0741 | 3 | 1 | 21 | 57.38 |
C=CC1=CNC2=NSC=C12 | C=Cc1c[nH]c2nscc12 | false | CCC1CCC2CCCC12 | c1cc2csnc2[nH]1 | 150.206 | 44.0617 | 2.2674 | 2 | 1 | 16 | 28.68 |
COC(=O)C1=C(Cl)C=CN1 | COC(=O)c1[nH]ccc1Cl | false | CCC(C)C1CCCC1C | c1cc[nH]c1 | 159.572 | 37.1422 | 1.4547 | 2 | 1 | 16 | 42.09 |
N=C1SN=CN1C(=O)C#C | C#CC(=O)n1cnsc1=N | false | CCC(C)C1CCCC1C | N=c1[nH]cns1 | 153.166 | 35.4182 | -0.30253 | 5 | 1 | 13 | 58.74 |
CC1=CC2=C(NC(N)=N2)S1 | Cc1cc2nc(N)[nH]c2s1 | false | CC1CC2CC(C)CC2C1 | c1nc2ccsc2[nH]1 | 153.21 | 43.1201 | 1.51502 | 3 | 2 | 17 | 54.7 |
CC12CS(=O)(=O)C1OCC2 | CC12CCOC1S(=O)(=O)C2 | false | CC1(C)CC2(C)CCCC12 | O=S1(=O)CC2CCOC21 | 162.21 | 36.2508 | 0.1675 | 3 | 0 | 20 | 43.37 |
OC1=CSN=C1NCC=C | C=CCNc1nscc1O | false | CCCCC1CCCC1C | c1cnsc1 | 156.21 | 42.4655 | 1.4466 | 4 | 2 | 18 | 45.15 |
CN1C2CC1C1=C2SC=C1 | CN1C2CC1c1sccc12 | false | CC1C2CC1C1CCCC21 | c1cc2c(s1)C1CC2N1 | 151.234 | 42.181 | 2.1794 | 2 | 0 | 19 | 3.24 |
N=C1NC2CC2OS1(=O)=O | N=C1NC2CC2OS1(=O)=O | true | CC1CC2CC2CC1(C)C | N=C1NC2CC2OS1(=O)=O | 162.17 | 33.0602 | -0.98833 | 4 | 2 | 16 | 79.25 |
CC12CNC(C1)CS2(=O)=O | CC12CNC(C1)CS2(=O)=O | true | CC1(C)CC2CCC1(C)C2 | O=S1(=O)CC2CC1CN2 | 161.226 | 38.5995 | -0.4646 | 3 | 1 | 21 | 46.17 |
CC1CC1(O)CS(O)(=O)=O | CC1CC1(O)CS(=O)(=O)O | false | CC1CC1(C)CC(C)(C)C | C1CC1 | 166.198 | 35.1464 | -0.3549 | 3 | 2 | 20 | 74.6 |
CC=C(C)CC1=CN=NS1 | CC=C(C)Cc1cnns1 | false | CCC(C)CC1CCCC1 | c1csnn1 | 154.238 | 43.044 | 2.0468 | 3 | 0 | 20 | 25.78 |
OC1CCCC2=C1C=CS2 | OC1CCCc2sccc21 | false | CC1CCCC2CCCC12 | c1cc2c(s1)CCCC2 | 154.234 | 42.2168 | 2.1178 | 2 | 1 | 20 | 20.23 |
OCC1=CC(NC=N)=NS1 | N=CNc1cc(CO)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 157.198 | 40.4432 | 0.65437 | 4 | 3 | 17 | 69 |
CC1=CC=C(S1)C=NN=C | C=NN=Cc1ccc(C)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 152.222 | 46.199 | 2.09102 | 3 | 0 | 18 | 24.72 |
NC1CNC2=C1C(Cl)=CN2 | NC1CNc2[nH]cc(Cl)c21 | false | CC1CCC2CCC(C)C12 | c1cc2c([nH]1)NCC2 | 157.604 | 41.2208 | 1.0934 | 2 | 3 | 18 | 53.84 |
CC1NS(=O)(=O)NC=C1C | CC1=CNS(=O)(=O)NC1C | false | CC1CCC(C)(C)CC1C | O=S1(=O)NC=CCN1 | 162.214 | 38.4102 | -0.2837 | 2 | 2 | 20 | 58.2 |
CC1C2CN1C1=C2C=CS1 | CC1C2CN1c1sccc12 | false | CC1C2CC1C1CCCC21 | c1cc2c(s1)N1CC2C1 | 151.234 | 43.868 | 2.0538 | 2 | 0 | 19 | 3.24 |
CC1=C2C=NSN2NC1=O | Cc1c(=O)[nH]n2sncc12 | false | CC1CC2CCCC2C1C | O=c1cc2cnsn2[nH]1 | 155.182 | 38.4267 | 0.39252 | 4 | 1 | 15 | 50.16 |
CC(N)C1=C(O)N=C(C)S1 | Cc1nc(O)c(C(C)N)s1 | false | CC1CC(C)C(C(C)C)C1 | c1cscn1 | 158.226 | 41.1182 | 1.17682 | 4 | 2 | 20 | 59.14 |
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