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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
N#CC=CCC1=NN=NS1 | N#CC=CCc1nnns1 | false | CCCCCC1CCCC1 | c1nnns1 | 152.182 | 36.161 | 0.55538 | 5 | 0 | 14 | 62.46 |
CC1(C)CC2=CSC(N)=C12 | CC1(C)Cc2csc(N)c21 | false | CC1CCC2CC(C)(C)C12 | c1scc2c1CC2 | 153.25 | 45.4614 | 2.164 | 2 | 1 | 21 | 26.02 |
CC1=C2CCC2=C(S1)C=O | Cc1sc(C=O)c2c1CC2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CC2 | 152.218 | 41.8515 | 1.96762 | 2 | 0 | 18 | 17.07 |
C=CC=C1CS(=O)(=O)CO1 | C=CC=C1CS(=O)(=O)CO1 | true | CCCC1CCC(C)(C)C1 | C=C1CS(=O)(=O)CO1 | 160.194 | 38.0188 | 0.4588 | 3 | 0 | 18 | 43.37 |
C=CC1=CN=C(S1)C1CO1 | C=Cc1cnc(C2CO2)s1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CO2)n1 | 153.206 | 40.898 | 1.8574 | 3 | 0 | 17 | 25.42 |
C=CCCNC(=S)NC=N | C=CCCNC(=S)NC=N | true | CCCCCC(C)CCC | 157.242 | 47.3341 | 0.63367 | 2 | 3 | 21 | 47.91 | |
CC(C)C1=NS(=O)(=O)N=C1 | CC(C)C1=NS(=O)(=O)N=C1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)N=CC=N1 | 160.198 | 39.6848 | 0.4126 | 2 | 0 | 18 | 58.86 |
ClC1=CNC(=C1)C(=C)C=O | C=C(C=O)c1cc(Cl)c[nH]1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 155.584 | 40.9007 | 1.8802 | 1 | 1 | 16 | 32.86 |
CC1=NC=CN1S(N)(=O)=O | Cc1nccn1S(N)(=O)=O | false | CC1CCCC1C(C)(C)C | c1c[nH]cn1 | 161.186 | 35.4692 | -0.75688 | 4 | 1 | 17 | 77.98 |
ClC1=COC=C2N=CN=C12 | Clc1cocc2ncnc1-2 | false | CC1CCCC2CCCC12 | c1nc2ccocc-2n1 | 154.556 | 35.93 | 1.8278 | 3 | 0 | 13 | 38.92 |
OC(CC=C)C1=NN=NS1 | C=CCC(O)c1nnns1 | false | CCCC(C)C1CCCC1 | c1nnns1 | 157.198 | 37.4778 | 0.5426 | 5 | 1 | 17 | 58.9 |
C=CCN1CC2CN2C1=S | C=CCN1CC2CN2C1=S | true | CCCC1CC2CC2C1C | S=C1NCC2CN12 | 154.238 | 44.862 | 0.4571 | 1 | 0 | 20 | 6.25 |
CCC1CNC(=S)N1N=C | C=NN1C(=S)NCC1CC | false | CCC1CCC(C)C1CC | S=C1NCCN1 | 157.242 | 46.0677 | 0.5707 | 2 | 1 | 21 | 27.63 |
CNC1=C(C)C(=O)N(C)S1 | CNc1sn(C)c(=O)c1C | false | CCC1CC(C)C(C)C1C | O=c1ccs[nH]1 | 158.226 | 43.8437 | 0.79692 | 4 | 1 | 20 | 34.03 |
C1OC11CC2=CSN=C2C1 | c1snc2c1CC1(CO1)C2 | false | C1CC2CC3(CC3)CC2C1 | c1snc2c1CC1(CO1)C2 | 153.206 | 38.205 | 1.0107 | 3 | 0 | 17 | 25.42 |
CCC1=C(O)C(C)=C(O)S1 | CCc1sc(O)c(C)c1O | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 158.222 | 41.7636 | 2.03012 | 3 | 2 | 20 | 40.46 |
CC(=CC#C)N(N)C(N)=S | C#CC=C(C)N(N)C(N)=S | false | CCCC(C)C(C)C(C)C | 155.226 | 45.4018 | -0.0573 | 2 | 2 | 19 | 55.28 | |
CNC1=C(C)SC(CN)=N1 | CNc1nc(CN)sc1C | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 157.242 | 44.2891 | 0.95192 | 4 | 2 | 21 | 50.94 |
O=S1(=O)CCN2CCC1C2 | O=S1(=O)CCN2CCC1C2 | true | CC1(C)CCC2CCC1C2 | O=S1(=O)CCN2CCC1C2 | 161.226 | 38.6318 | -0.5109 | 3 | 0 | 21 | 37.38 |
NCC1CC2=CSC(O)=C12 | NCC1Cc2csc(O)c21 | false | CCC1CC2CCC(C)C12 | c1scc2c1CC2 | 155.222 | 41.4832 | 1.0521 | 3 | 2 | 19 | 46.25 |
CCC1CCNS(=O)(=O)N1 | CCC1CCNS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)NCCCN1 | 164.23 | 38.7542 | -0.4073 | 2 | 2 | 22 | 58.2 |
CCC(=NO)S(=O)(=O)C#C | C#CS(=O)(=O)C(CC)=NO | false | CCC(CC)C(C)(C)CC | 161.182 | 37.2653 | 0.1896 | 4 | 1 | 17 | 66.73 | |
CC1=C(Cl)C(CC=C)=NS1 | C=CCc1nsc(C)c1Cl | false | CCCC1CCC(C)C1C | c1cnsc1 | 173.668 | 45.762 | 2.83342 | 2 | 0 | 18 | 12.89 |
N=C(NC=O)C1=CSN=C1 | N=C(NC=O)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 155.182 | 38.1424 | 0.21447 | 4 | 2 | 15 | 65.84 |
CC(CO)CC1=CC=CS1 | CC(CO)Cc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 156.25 | 44.2728 | 1.919 | 2 | 1 | 22 | 20.23 |
C=CN(C=C)S(=O)(=O)C=C | C=CN(C=C)S(=O)(=O)C=C | true | CCC(CC)C(C)(C)CC | 159.21 | 41.3498 | 1.0487 | 2 | 0 | 19 | 37.38 | |
CC(CNN=C)S(C)(=O)=O | C=NNCC(C)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 164.23 | 41.8575 | -0.3753 | 4 | 1 | 22 | 58.53 | |
COC=CC#CS(O)(=O)=O | COC=CC#CS(=O)(=O)O | false | CCCCCCC(C)(C)C | 162.166 | 35.4736 | -0.0048 | 3 | 1 | 16 | 63.6 | |
OC12CC1OS(=O)(=O)C=C2 | O=S1(=O)C=CC2(O)CC2O1 | false | CC1(C)CCC2(C)CC2C1 | O=S1(=O)C=CC2CC2O1 | 162.166 | 32.4996 | -0.6365 | 4 | 1 | 16 | 63.6 |
NC1CCNS(=O)(=O)C=C1 | NC1C=CS(=O)(=O)NCC1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)C=CCCCN1 | 162.214 | 38.6549 | -0.8495 | 3 | 2 | 20 | 72.19 |
CC(C(N)=O)S(=O)(=O)C=C | C=CS(=O)(=O)C(C)C(N)=O | false | CCC(C)(C)C(C)C(C)C | 163.198 | 37.7732 | -0.5815 | 3 | 1 | 19 | 77.23 | |
CC(NC(=S)N1CC1)C#N | CC(C#N)NC(=S)N1CC1 | false | CCC(C)CC(C)C1CC1 | C1CN1 | 155.226 | 42.3817 | 0.08858 | 2 | 1 | 19 | 38.83 |
CS(=O)(=O)C(NN=C)C=O | C=NNC(C=O)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 164.186 | 37.3805 | -1.2388 | 5 | 1 | 18 | 75.6 | |
CNCCC(=O)S(C)(=O)=O | CNCCC(=O)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 165.214 | 38.3945 | -0.8329 | 4 | 1 | 21 | 63.24 | |
NS(=O)(=O)C1(CC1)NC=O | NS(=O)(=O)C1(NC=O)CC1 | false | CCCC1(C(C)(C)C)CC1 | C1CC1 | 164.186 | 34.2719 | -1.489 | 3 | 2 | 18 | 89.26 |
CCC(C)N(CC)C(N)=S | CCC(C)N(CC)C(N)=S | true | CCC(C)C(CC)C(C)C | 160.286 | 48.9184 | 1.3504 | 1 | 1 | 26 | 29.26 | |
CC1=C(O)C2=C(N1)SC=C2 | Cc1[nH]c2sccc2c1O | false | CC1CC2CCCC2C1C | c1cc2ccsc2[nH]1 | 153.206 | 42.5775 | 2.24342 | 2 | 2 | 17 | 36.02 |
CC1=CN=CC(CN)=C1Cl | Cc1cncc(CN)c1Cl | false | CCC1CCCC(C)C1C | c1ccncc1 | 156.616 | 41.8754 | 1.50212 | 2 | 1 | 19 | 38.91 |
CCCC1CS(=O)(=O)CO1 | CCCC1CS(=O)(=O)CO1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CCOC1 | 164.226 | 38.4348 | 0.5576 | 3 | 0 | 22 | 43.37 |
ON1C=C(Cl)C(=C1)C1CN1 | On1cc(Cl)c(C2CN2)c1 | false | CC1CC(C)C(C2CC2)C1 | c1cc(C2CN2)c[nH]1 | 158.588 | 37.3702 | 1.0231 | 3 | 2 | 17 | 47.1 |
CC1CC(O)S(=O)(=O)CN1 | CC1CC(O)S(=O)(=O)CN1 | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)CCCNC1 | 165.214 | 37.0083 | -0.9411 | 4 | 2 | 21 | 66.4 |
N=C1COC2=C(N1)C=CS2 | N=C1COc2sccc2N1 | false | CC1CCC2CCCC2C1 | N=C1COc2sccc2N1 | 154.194 | 41.1634 | 1.52967 | 3 | 2 | 16 | 45.11 |
O=S1(=O)CC=CN1C1CC1 | O=S1(=O)CC=CN1C1CC1 | true | CC1(C)CCCC1C1CC1 | O=S1(=O)CC=CN1C1CC1 | 159.21 | 37.7878 | 0.3079 | 2 | 0 | 19 | 37.38 |
CC1=CN(N2CC2)C(=N)S1 | Cc1cn(N2CC2)c(=N)s1 | false | CC1CC(C)C(C2CC2)C1 | N=c1sccn1N1CC1 | 155.226 | 40.8517 | 0.28909 | 4 | 1 | 19 | 31.79 |
CC(CC#C)S(=O)(=O)C=C | C#CCC(C)S(=O)(=O)C=C | false | CCCC(C)C(C)(C)CC | 158.222 | 42.0288 | 0.9565 | 2 | 0 | 20 | 34.14 | |
CC=C(C=C)N(N)C(N)=S | C=CC(=CC)N(N)C(N)=S | false | CCC(CC)C(C)C(C)C | 157.242 | 46.7658 | 0.4955 | 2 | 2 | 21 | 55.28 | |
CC=CNC(=S)NCCN | CC=CNC(=S)NCCN | true | CCCCC(C)CCCC | 159.258 | 47.6048 | -0.0572 | 2 | 3 | 23 | 50.08 | |
CC(N)C1=C(C)NC(=O)S1 | Cc1[nH]c(=O)sc1C(C)N | false | CC1CC(C)C(C(C)C)C1 | O=c1[nH]ccs1 | 158.226 | 42.2791 | 0.76452 | 3 | 2 | 20 | 58.88 |
NC1CC2=C(SC=N2)C1N | NC1Cc2ncsc2C1N | false | CC1CC2CCCC2C1C | c1nc2c(s1)CCC2 | 155.226 | 40.7218 | 0.0263 | 4 | 2 | 19 | 64.93 |
CC1=NC(C2CO2)=C(N)S1 | Cc1nc(C2CO2)c(N)s1 | false | CC1CC(C)C(C2CC2)C1 | c1nc(C2CO2)cs1 | 156.21 | 39.9564 | 1.10502 | 4 | 1 | 18 | 51.44 |
S=C1NCCOCC=CN1 | S=C1NC=CCOCCN1 | false | CC1CCCCCCCC1 | S=C1NC=CCOCCN1 | 158.226 | 43.6954 | -0.0056 | 2 | 2 | 20 | 33.29 |
CC=C(C)C1NCS1(=O)=O | CC=C(C)C1NCS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CNC1 | 161.226 | 40.1415 | 0.2542 | 3 | 1 | 21 | 46.17 |
CNC1=NC(CCO)=NS1 | CNc1nc(CCO)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 159.214 | 40.2455 | 0.1146 | 5 | 2 | 19 | 58.04 |
CN(C)C(C#N)S(C)(=O)=O | CN(C)C(C#N)S(C)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 162.214 | 37.9318 | -0.55772 | 4 | 0 | 20 | 61.17 | |
CCC(C)(C=C)S(O)(=O)=O | C=CC(C)(CC)S(=O)(=O)O | false | CCC(C)(CC)C(C)(C)C | 164.226 | 40.4416 | 1.2289 | 2 | 1 | 22 | 54.37 | |
CC1=C(O)C(Cl)=C2CCN12 | Cc1c(O)c(Cl)c2n1CC2 | false | CC1C(C)C2CCC2C1C | c1cc2n(c1)CC2 | 157.6 | 39.5478 | 1.71162 | 2 | 1 | 18 | 25.16 |
CC1=CSC2=C1NC(=O)N2 | Cc1csc2[nH]c(=O)[nH]c12 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2ccsc2[nH]1 | 154.194 | 41.5334 | 1.22612 | 2 | 2 | 16 | 48.65 |
CCOC=NN(C)C(N)=S | CCOC=NN(C)C(N)=S | true | CCCCCC(C)C(C)C | 161.23 | 44.6664 | 0.1416 | 3 | 1 | 21 | 50.85 | |
CNC(=S)NCCC#CC | CC#CCCNC(=S)NC | false | CCCCCCC(C)CC | 156.254 | 47.7274 | 0.4937 | 1 | 2 | 22 | 24.06 | |
CCCC1=CSC(=N)N1O | CCCc1csc(=N)n1O | false | CCCC1CCC(C)C1C | N=c1[nH]ccs1 | 158.226 | 39.3432 | 1.21887 | 4 | 2 | 20 | 49.01 |
CN(C)C1CN(N)S1(=O)=O | CN(C)C1CN(N)S1(=O)=O | true | CC(C)C1CC(C)C1(C)C | O=S1(=O)CCN1 | 165.218 | 37.2882 | -1.6068 | 4 | 1 | 21 | 66.64 |
CC1NC2=CSN=C2C1C | CC1Nc2csnc2C1C | false | CC1CC2CCCC2C1C | c1snc2c1NCC2 | 154.238 | 43.6137 | 2.0606 | 3 | 1 | 20 | 24.92 |
CNC1=NSC(CN)=C1C | CNc1nsc(CN)c1C | false | CCC1CCC(CC)C1C | c1cnsc1 | 157.242 | 44.2891 | 0.95192 | 4 | 2 | 21 | 50.94 |
COC=NN=C1SNC=C1 | COC=NN=c1cc[nH]s1 | false | CCCCCC1CCCC1 | N=c1cc[nH]s1 | 157.198 | 39.7337 | 0.5666 | 4 | 1 | 17 | 49.74 |
O=C1NC=C2N1CS2(=O)=O | O=c1[nH]cc2n1CS2(=O)=O | false | CC1CCC2C1CC2(C)C | O=c1[nH]cc2n1CS2(=O)=O | 160.154 | 32.2385 | -1.0788 | 4 | 1 | 14 | 71.93 |
CON(C=N)C1=NC=CS1 | CON(C=N)c1nccs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 157.198 | 40.3857 | 1.11797 | 4 | 1 | 17 | 49.21 |
CON1CCNCS1(=O)=O | CON1CCNCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CNCCN1 | 166.202 | 35.5045 | -1.2597 | 4 | 1 | 20 | 58.64 |
NS(=O)(=O)C1=CC(=O)N=C1 | NS(=O)(=O)C1=CC(=O)N=C1 | true | CC1CCC(C(C)(C)C)C1 | O=C1C=CC=N1 | 160.154 | 34.6892 | -1.2302 | 3 | 1 | 14 | 89.59 |
CC1(N)CCC2=C1SN=N2 | CC1(N)CCc2nnsc21 | false | CC1(C)CCC2CCCC21 | C1Cc2nnsc2C1 | 155.226 | 39.7694 | 0.6582 | 4 | 1 | 19 | 51.8 |
CC1=CSN=C1C(=C)CO | C=C(CO)c1nscc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 155.222 | 42.9708 | 1.45702 | 3 | 1 | 19 | 33.12 |
NC(=S)N1CC2CC1C=C2 | NC(=S)N1CC2C=CC1C2 | false | CC(C)C1CC2CCC1C2 | C1=CC2CC1CN2 | 154.238 | 44.5264 | 0.4903 | 1 | 1 | 20 | 29.26 |
CCC1CNS(=O)(=O)OC1 | CCC1CNS(=O)(=O)OC1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)NCCCO1 | 165.214 | 36.6555 | -0.1228 | 3 | 1 | 21 | 55.4 |
N=C1SC=CN1NCC#C | C#CCNn1ccsc1=N | false | CCCCC1CCCC1C | N=c1[nH]ccs1 | 153.21 | 41.2244 | 0.20577 | 4 | 2 | 17 | 40.81 |
ClC1=CC=CC2=C1CCN2 | Clc1cccc2c1CCN2 | false | CC1CCCC2CCCC12 | c1ccc2c(c1)CCN2 | 153.612 | 43.6457 | 2.308 | 1 | 1 | 18 | 12.03 |
CC1(N)C2CC2NS1(=O)=O | CC1(N)C2CC2NS1(=O)=O | true | CC1(C)CC2CC2C1(C)C | O=S1(=O)CC2CC2N1 | 162.214 | 36.5429 | -1.0172 | 3 | 2 | 20 | 72.19 |
CCS(=O)(=O)C(C=C)C#N | C=CC(C#N)S(=O)(=O)CC | false | CCC(CC)C(C)(C)CC | 159.21 | 39.0588 | 0.49928 | 3 | 0 | 19 | 57.93 | |
CC(=O)C1=CC=C(S1)C#C | C#Cc1ccc(C(C)=O)s1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 150.202 | 42.2585 | 1.932 | 2 | 0 | 16 | 17.07 |
CON=C1C=CNC=C1Cl | CON=c1cc[nH]cc1Cl | false | CCCC1CCCCC1C | N=c1cc[nH]cc1 | 158.588 | 38.3747 | 1.1302 | 2 | 1 | 17 | 37.38 |
NC1=C(CC=C)NSC1=O | C=CCc1[nH]sc(=O)c1N | false | CCCC1CCC(C)C1C | O=c1cc[nH]s1 | 156.21 | 43.2531 | 0.7471 | 3 | 2 | 18 | 58.88 |
CN(C)C1=C(O)C=C(O)S1 | CN(C)c1sc(O)cc1O | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 159.21 | 41.9756 | 1.2253 | 4 | 2 | 19 | 43.7 |
CN(C=NO)C1=NC=CS1 | CN(C=NO)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 157.198 | 40.7955 | 0.9968 | 4 | 1 | 17 | 48.72 |
CC(=O)N=C1SC=CN1N | CC(=O)N=c1sccn1N | false | CC(C)CC1CCCC1C | N=c1[nH]ccs1 | 157.198 | 38.7034 | -0.2894 | 4 | 1 | 17 | 60.38 |
CC=CN1SC(=O)C=C1O | CC=Cn1sc(=O)cc1O | false | CCCC1CC(C)CC1C | O=c1cc[nH]s1 | 157.194 | 41.2478 | 1.106 | 4 | 1 | 17 | 42.23 |
N#CC1=CSC2=C1OC=C2 | N#Cc1csc2ccoc12 | false | CCC1CCC2CCCC12 | c1cc2sccc2o1 | 149.174 | 38.806 | 2.36598 | 3 | 0 | 13 | 36.93 |
CN1N=C(C)C(Cl)=C1C=C | C=Cc1c(Cl)c(C)nn1C | false | CCC1C(C)CC(C)C1C | c1cn[nH]c1 | 156.616 | 43.046 | 2.02492 | 2 | 0 | 19 | 17.82 |
CC1(C)CC2NC1S2(=O)=O | CC1(C)CC2NC1S2(=O)=O | true | CC1(C)CC2CC1C2(C)C | O=S1(=O)C2CCC1N2 | 161.226 | 38.0295 | 0.0865 | 3 | 1 | 21 | 46.17 |
CC1=C(SC(=N1)C#C)C=O | C#Cc1nc(C)c(C=O)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 151.19 | 40.1735 | 1.24532 | 3 | 0 | 15 | 29.96 |
ClC1=CC=C(NC1=O)C=C | C=Cc1ccc(Cl)c(=O)[nH]1 | false | CCC1CCC(C)C(C)C1 | O=c1cccc[nH]1 | 155.584 | 42.1637 | 1.6713 | 1 | 1 | 16 | 32.86 |
CC1=C(O)SC2=C1OCC2 | Cc1c(O)sc2c1OCC2 | false | CC1CC2CCCC2C1C | c1cc2c(s1)CCO2 | 156.206 | 39.9198 | 1.69702 | 3 | 1 | 18 | 29.46 |
CC1CN(OS1(=O)=O)C=N | CC1CN(C=N)OS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCNO1 | 164.186 | 34.9565 | -0.44103 | 4 | 1 | 18 | 70.46 |
CN1C=COC(=C)S1(=O)=O | C=C1OC=CN(C)S1(=O)=O | false | CC1CCCC(C)C1(C)C | C=C1OC=CNS1(=O)=O | 161.182 | 36.0478 | 0.2206 | 3 | 0 | 17 | 46.61 |
C=C1C=NNS(=O)(=O)N=C1 | C=C1C=NNS(=O)(=O)N=C1 | true | CC1CCCC(C)(C)CC1 | C=C1C=NNS(=O)(=O)N=C1 | 159.17 | 38.1795 | -0.5528 | 3 | 1 | 15 | 70.89 |
COC(C#C)S(=O)(=O)C#N | C#CC(OC)S(=O)(=O)C#N | false | CCC(CC)C(C)(C)CC | 159.166 | 34.1628 | -0.51202 | 4 | 0 | 15 | 67.16 | |
CNC1=C(CN)NC=C1Cl | CNc1c(Cl)c[nH]c1CN | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 159.62 | 43.2408 | 1.1685 | 2 | 3 | 20 | 53.84 |
CC(N)(C=C)C1=NN=CS1 | C=CC(C)(N)c1nncs1 | false | CCC(C)(C)C1CCCC1 | c1nncs1 | 155.226 | 41.6454 | 0.898 | 4 | 1 | 19 | 51.8 |
CC1CC2=C(N1)SC=C2O | CC1Cc2c(O)csc2N1 | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)NCC2 | 155.222 | 42.7725 | 1.8102 | 3 | 2 | 19 | 32.26 |
CN1C2CNC2CNC1=S | CN1C(=S)NCC2NCC21 | false | CC1CCC2CCC2C1C | S=C1NCC2NCC2N1 | 157.242 | 43.9424 | -0.8533 | 2 | 2 | 21 | 27.3 |
CCC1CS(=O)(=O)C(=C)O1 | C=C1OC(CC)CS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | C=C1OCCS1(=O)=O | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
CC1CCC2=C1SC=C2N | CC1CCc2c(N)csc21 | false | CC1CCC2C(C)CCC12 | c1cc2c(s1)CCC2 | 153.25 | 45.4674 | 2.38 | 2 | 1 | 21 | 26.02 |
CC(C)CN1SC(=O)N=N1 | CC(C)Cn1nnc(=O)s1 | false | CC(C)CC1CCC(C)C1 | O=c1nn[nH]s1 | 159.214 | 39.007 | 0.3558 | 5 | 0 | 19 | 47.78 |
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