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)(N)C1=CC(Cl)=CO1 | CC(C)(N)c1cc(Cl)co1 | false | CC1CCC(C(C)(C)C)C1 | c1ccoc1 | 159.616 | 40.9314 | 2.1268 | 2 | 1 | 20 | 39.16 |
CN1NC(=O)C2=C1N=CS2 | Cn1[nH]c(=O)c2scnc21 | false | CC1CC(C)C2CCCC12 | O=c1[nH][nH]c2ncsc12 | 155.182 | 39.2117 | 0.3231 | 4 | 1 | 15 | 50.68 |
O=C1NCCC2=C1SC=C2 | O=C1NCCc2ccsc21 | false | CC1CCCC2CCCC12 | O=C1NCCc2ccsc21 | 153.206 | 40.3562 | 1.034 | 2 | 1 | 17 | 29.1 |
C=CC(=C)N1SC(=O)C=N1 | C=CC(=C)n1ncc(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1cn[nH]s1 | 154.194 | 41.901 | 0.9615 | 4 | 0 | 16 | 34.89 |
CCC(N)C1=NSC(O)=C1 | CCC(N)c1cc(O)sn1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 158.226 | 40.9982 | 1.2585 | 4 | 2 | 20 | 59.14 |
CC1=C2N(NC=C2Cl)C=C1 | Cc1ccn2[nH]cc(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2cc[nH]n2c1 | 154.6 | 41.4947 | 2.22922 | 1 | 1 | 17 | 20.2 |
CC=C(C)C1=CSC(=O)O1 | CC=C(C)c1csc(=O)o1 | false | CCC(C)C1CCC(C)C1 | O=c1occs1 | 156.206 | 42.18 | 2.1245 | 3 | 0 | 18 | 30.21 |
OCC1(CO)CCS1(=O)=O | O=S1(=O)CCC1(CO)CO | false | CCC1(CC)CCC1(C)C | O=S1(=O)CCC1 | 166.198 | 35.3064 | -1.4717 | 4 | 2 | 20 | 74.6 |
COC1C=CC(O)S1(=O)=O | COC1C=CC(O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CC=CC1 | 164.182 | 34.8636 | -0.7381 | 4 | 1 | 18 | 63.6 |
CC=NNC(C)S(O)(=O)=O | CC=NNC(C)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 166.202 | 38.3123 | -0.1845 | 4 | 2 | 20 | 78.76 |
|
CC(C)C1=C(O)SC(C)=C1 | Cc1cc(C(C)C)c(O)s1 | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 156.25 | 44.8098 | 2.88552 | 2 | 1 | 22 | 20.23 |
O=S1(=O)CCOC(=C1)C#N | N#CC1=CS(=O)(=O)CCO1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)C=COCC1 | 159.166 | 33.4348 | -0.20362 | 4 | 0 | 15 | 67.16 |
CCC#CC1=CC(N)=NS1 | CCC#Cc1cc(N)ns1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 152.222 | 43.6954 | 1.4868 | 3 | 1 | 18 | 38.91 |
COCCC1=CC(Cl)=CS1 | COCCc1cc(Cl)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 176.668 | 44.909 | 2.5904 | 2 | 0 | 19 | 9.23 |
CC1=C(N)N=C(S1)C1CN1 | Cc1sc(C2CN2)nc1N | false | CC1CC(C2CC2)CC1C | c1csc(C2CN2)n1 | 155.226 | 42.0071 | 0.67802 | 4 | 2 | 19 | 60.85 |
CCCC(=NN)S(N)(=O)=O | CCCC(=NN)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 165.218 | 39.6376 | -0.6528 | 4 | 2 | 21 | 98.54 |
|
CC=C(C=O)S(=O)(=O)C#C | C#CS(=O)(=O)C(C=O)=CC | false | CCC(CC)C(C)(C)CC | 158.178 | 37.5738 | 0.0946 | 3 | 0 | 16 | 51.21 |
|
COC1=NSC(=C1)C(C)O | COc1cc(C(C)O)sn1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 159.21 | 39.2998 | 1.205 | 4 | 1 | 19 | 42.35 |
CN(C)C=C(C)S(N)(=O)=O | CC(=CN(C)C)S(N)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 164.23 | 40.5512 | -0.3022 | 3 | 1 | 22 | 63.4 |
|
CNC(=S)NCCOC=C | C=COCCNC(=S)NC | false | CCCCCCC(C)CC | 160.242 | 45.8094 | 0.2404 | 2 | 2 | 22 | 33.29 |
|
NCS(=O)(=O)OC=CC#C | C#CC=COS(=O)(=O)CN | false | CCCCCC(C)(C)CC | 161.182 | 37.0322 | -0.6041 | 4 | 1 | 17 | 69.39 |
|
CCCN(C=NC)C(N)=S | CCCN(C=NC)C(N)=S | true | CCCC(CCC)C(C)C | 159.258 | 48.1984 | 0.6001 | 2 | 1 | 23 | 41.62 |
|
CN(C)CC1=C(O)SN=C1 | CN(C)Cc1cnsc1O | false | CC(C)CC1CCCC1C | c1cnsc1 | 158.226 | 41.1698 | 0.9103 | 4 | 1 | 20 | 36.36 |
NC(=S)NCC(CO)C=C | C=CC(CO)CNC(N)=S | false | CCC(CC)CCC(C)C | 160.242 | 45.5609 | -0.3859 | 2 | 3 | 22 | 58.28 |
|
CNC1=NC=C(S1)C(N)=O | CNc1ncc(C(N)=O)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 157.198 | 40.1786 | 0.2837 | 4 | 2 | 17 | 68.01 |
CC1=NC(N)=C(Cl)C=C1O | Cc1nc(N)c(Cl)cc1O | false | CC1CC(C)C(C)CC1C | c1ccncc1 | 158.588 | 40.0612 | 1.33122 | 3 | 2 | 17 | 59.14 |
NC1CCN(C=C1)C(N)=S | NC(=S)N1C=CC(N)CC1 | false | CC1CCC(C(C)C)CC1 | C1=CNCCC1 | 157.242 | 45.2238 | -0.2233 | 2 | 2 | 21 | 55.28 |
COC=CC#CS(C)(=O)=O | COC=CC#CS(C)(=O)=O | true | CCCCCCC(C)(C)C | 160.194 | 38.7688 | 0.152 | 3 | 0 | 18 | 43.37 |
|
CC1C(=C)OC(=O)S1(=O)=O | C=C1OC(=O)S(=O)(=O)C1C | false | CC1CC(C)C(C)(C)C1C | C=C1CS(=O)(=O)C(=O)O1 | 162.166 | 34.0028 | 0.4536 | 4 | 0 | 16 | 60.44 |
NC1COC1C1=CN=NS1 | NC1COC1c1cnns1 | false | CC1CCC1C1CCCC1 | c1nnsc1C1CCO1 | 157.198 | 36.5774 | -0.0633 | 5 | 1 | 17 | 61.03 |
COC(=O)C=CS(C)(=O)=O | COC(=O)C=CS(C)(=O)=O | true | CCC(C)CCC(C)(C)C | 164.182 | 35.9998 | -0.2823 | 4 | 0 | 18 | 60.44 |
|
S=C1NCC=CC2CCN12 | S=C1NCC=CC2CCN12 | true | CC1CCCCC2CCC12 | S=C1NCC=CC2CCN12 | 154.238 | 44.8517 | 0.505 | 1 | 1 | 20 | 15.27 |
NS(=O)(=O)CC=CCC#N | N#CCC=CCS(N)(=O)=O | false | CCCCCCC(C)(C)C | 160.198 | 37.3442 | -0.25522 | 3 | 1 | 18 | 83.95 |
|
C=CC1CCONS1(=O)=O | C=CC1CCONS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCCON1 | 163.198 | 36.6095 | -0.2043 | 3 | 1 | 19 | 55.4 |
CC12OC1CNNS2(=O)=O | CC12OC1CNNS2(=O)=O | true | CC1(C)CCCC2CC21C | O=S1(=O)NNCC2OC21 | 164.186 | 33.3362 | -1.461 | 4 | 2 | 18 | 70.73 |
CC(N)CN1SN=CC1=O | CC(N)Cn1sncc1=O | false | CC(C)CC1CCCC1C | O=c1cns[nH]1 | 159.214 | 40.0234 | -0.348 | 5 | 1 | 19 | 60.91 |
C=C1NC(=S)NC11COC1 | C=C1NC(=S)NC12COC2 | false | CC1CC(C)C2(CCC2)C1 | C=C1NC(=S)NC12COC2 | 156.21 | 41.5594 | -0.2532 | 2 | 2 | 18 | 33.29 |
CC1C(O)C2=C1NSC2=N | CC1c2[nH]sc(=N)c2C1O | false | CC1CCC2C(C)C(C)C12 | N=c1s[nH]c2c1CC2 | 156.21 | 37.8992 | 0.70617 | 3 | 3 | 18 | 59.87 |
CNC(=S)N(C=O)C(C)=C | C=C(C)N(C=O)C(=S)NC | false | CCC(C)C(CC)C(C)C | 158.226 | 44.3747 | 0.4827 | 2 | 1 | 20 | 32.34 |
|
CC1=COC=C1NC(N)=S | Cc1cocc1NC(N)=S | false | CC(C)CC1CCCC1C | c1ccoc1 | 156.21 | 43.8531 | 1.24352 | 2 | 2 | 18 | 51.19 |
CC1=NSC2=C1NC(=N)C2 | Cc1nsc2c1NC(=N)C2 | false | CC1CC2CCC(C)C2C1 | N=C1Cc2sncc2N1 | 153.21 | 41.9044 | 1.39679 | 3 | 2 | 17 | 48.77 |
CC=CC1=CSN=C1C#N | CC=Cc1csnc1C#N | false | CCCC1CCCC1CC | c1cnsc1 | 150.206 | 41.537 | 2.04788 | 3 | 0 | 16 | 36.68 |
O=S1(=O)NC(=CC#C)C=N1 | C#CC=C1C=NS(=O)(=O)N1 | false | CCCC1CCC(C)(C)C1 | C=C1C=NS(=O)(=O)N1 | 156.166 | 37.4635 | -0.5777 | 2 | 1 | 14 | 58.53 |
NC=CS(=O)(=O)C1CCO1 | NC=CS(=O)(=O)C1CCO1 | true | CCCC(C)(C)C1CCC1 | C1COC1 | 163.198 | 36.6042 | -0.4225 | 4 | 1 | 19 | 69.39 |
CC1=C(C)N=C(S1)C1CO1 | Cc1nc(C2CO2)sc1C | false | CC1CC(C2CC2)CC1C | c1csc(C2CO2)n1 | 155.222 | 40.281 | 1.83124 | 3 | 0 | 19 | 25.42 |
O=CN=CN1CCS1(=O)=O | O=CN=CN1CCS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCN1 | 162.17 | 35.0488 | -1.1835 | 3 | 0 | 16 | 66.81 |
CNC1=CN=C(C)C=C1Cl | CNc1cnc(C)cc1Cl | false | CCC1CCC(C)CC1C | c1ccncc1 | 156.616 | 43.5307 | 2.08512 | 2 | 1 | 19 | 24.92 |
C1C2CCC3=C(N=CS3)N12 | c1nc2c(s1)CCC1CN21 | false | C1CC2CCC3CC3C2C1 | c1nc2c(s1)CCC1CN21 | 152.222 | 41.569 | 1.2779 | 3 | 0 | 18 | 15.9 |
CCN=C1SC(C)=CN1N | CCN=c1sc(C)cn1N | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 157.242 | 43.3004 | 0.49242 | 4 | 1 | 21 | 43.31 |
CNCC1=NN=CS1(=O)=O | CNCC1=NN=CS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=NN=C1 | 161.186 | 38.7735 | -1.024 | 5 | 1 | 17 | 70.89 |
CS(=O)(=O)C=CNCC=O | CS(=O)(=O)C=CNCC=O | true | CCCCCCC(C)(C)C | 163.198 | 38.0505 | -0.7093 | 4 | 1 | 19 | 63.24 |
|
[O-][N+](=O)C1=NC(C=C)=NS1 | C=Cc1nsc([N+](=O)[O-])n1 | false | CCC1CCC(C(C)C)C1 | c1ncsn1 | 157.154 | 36.6544 | 1.0893 | 5 | 0 | 13 | 68.92 |
CC(C1CO1)S(=O)(=O)C#N | CC(C1CO1)S(=O)(=O)C#N | true | CCC(C)(C)C(C)C1CC1 | C1CO1 | 161.182 | 33.7348 | -0.33042 | 4 | 0 | 17 | 70.46 |
CCS(=O)(=O)C1NC1C=O | CCS(=O)(=O)C1NC1C=O | true | CCC1CC1C(C)(C)CC | C1CN1 | 163.198 | 36.2365 | -1.0821 | 4 | 1 | 19 | 73.15 |
CC1(CO)CC2=CSC=C12 | CC1(CO)Cc2cscc21 | false | CCC1(C)CC2CCCC21 | c1scc2c1CC2 | 154.234 | 42.4608 | 1.5542 | 2 | 1 | 20 | 20.23 |
O=CN1SC=C2C=NN=C12 | O=Cn1scc2cnnc1-2 | false | CCC1CCC2CCCC12 | c1nnc2[nH]scc1-2 | 153.166 | 36.6695 | 0.4827 | 5 | 0 | 13 | 47.78 |
NC1=CC(Cl)=C(N=N1)C#N | N#Cc1nnc(N)cc1Cl | false | CCC1CCC(C)CC1C | c1ccnnc1 | 154.56 | 36.1694 | 0.58388 | 4 | 1 | 13 | 75.59 |
CC1=CC2=CNSC2=NO1 | CC1=CC2=CNSC2=NO1 | true | CC1CCC2CCCC2C1 | C1=CC2=CNSC2=NO1 | 154.194 | 41.0867 | 1.3692 | 4 | 1 | 16 | 33.62 |
O=S1(=O)CCCC2NCC12 | O=S1(=O)CCCC2NCC21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)CCCC2NCC21 | 161.226 | 38.5995 | -0.4646 | 3 | 1 | 21 | 46.17 |
OC1=C(C2CC2)C(Cl)=CO1 | Oc1occ(Cl)c1C1CC1 | false | CC1CCC(C)C1C1CC1 | c1cc(C2CC2)co1 | 158.584 | 37.3578 | 2.516 | 2 | 1 | 17 | 33.37 |
OCC(=O)S(=O)(=O)C1CC1 | O=C(CO)S(=O)(=O)C1CC1 | false | CCC(C)C(C)(C)C1CC1 | C1CC1 | 164.182 | 34.0346 | -0.9175 | 4 | 1 | 18 | 71.44 |
CS(=O)(=O)C1OC=CC=C1 | CS(=O)(=O)C1C=CC=CO1 | false | CC(C)(C)C1CCCCC1 | C1=CCOC=C1 | 160.194 | 37.9968 | 0.4572 | 3 | 0 | 18 | 43.37 |
CN1CC(C=O)S(=O)(=O)C1 | CN1CC(C=O)S(=O)(=O)C1 | true | CCC1CC(C)CC1(C)C | O=S1(=O)CCNC1 | 163.198 | 36.2688 | -1.1284 | 4 | 0 | 19 | 54.45 |
CN(C=NO)C(=S)N1CC1 | CN(C=NO)C(=S)N1CC1 | true | CCCC(C)C(C)C1CC1 | C1CN1 | 159.214 | 42.2125 | -0.0638 | 3 | 1 | 19 | 38.84 |
CN(NS(=O)(=O)C=C)C=N | C=CS(=O)(=O)NN(C)C=N | false | CCC(C)CC(C)(C)CC | 163.202 | 38.7992 | -0.49683 | 3 | 2 | 19 | 73.26 |
|
O=S1(=O)C=COC11CNC1 | O=S1(=O)C=COC12CNC2 | false | CC1(C)CCCC12CCC2 | O=S1(=O)C=COC12CNC2 | 161.182 | 34.7455 | -0.7979 | 4 | 1 | 17 | 55.4 |
CS(=O)(=O)OCC#CCN | CS(=O)(=O)OCC#CCN | true | CCCCCCC(C)(C)C | 163.198 | 37.6262 | -1.0753 | 4 | 1 | 19 | 69.39 |
|
CCC1=CC(=O)CS1(=O)=O | CCC1=CC(=O)CS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=C1C=CS(=O)(=O)C1 | 160.194 | 37.1678 | 0.2778 | 3 | 0 | 18 | 51.21 |
CC(NCS(C)(=O)=O)C=C | C=CC(C)NCS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 163.242 | 42.5055 | 0.1526 | 3 | 1 | 23 | 46.17 |
|
CC1=CN=C(NCC=O)S1 | Cc1cnc(NCC=O)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 156.21 | 41.4047 | 1.06232 | 4 | 1 | 18 | 41.99 |
NN(CC#C)S(=O)(=O)C#C | C#CCN(N)S(=O)(=O)C#C | false | CCCC(C)C(C)(C)CC | 158.182 | 37.4792 | -1.2842 | 3 | 1 | 16 | 63.4 |
|
CC#CS(=O)(=O)NC(C)=N | CC#CS(=O)(=O)NC(C)=N | true | CCCC(C)(C)CC(C)C | 160.198 | 38.9062 | -0.11623 | 3 | 2 | 18 | 70.02 |
|
OC1=CC2=C(Cl)C=CN2N1 | Oc1cc2c(Cl)ccn2[nH]1 | false | CC1CC2CCC(C)C2C1 | c1cc2cc[nH]n2c1 | 156.572 | 38.4225 | 1.6264 | 2 | 2 | 15 | 40.43 |
COC1=NCCS(=O)(=O)N1 | COC1=NCCS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCN=CN1 | 164.186 | 36.2335 | -1.0782 | 4 | 1 | 18 | 67.76 |
CC(C1(O)CC1)S(N)(=O)=O | CC(C1(O)CC1)S(N)(=O)=O | true | CC(C(C)(C)C)C1(C)CC1 | C1CC1 | 165.214 | 36.753 | -0.8117 | 3 | 2 | 21 | 80.39 |
CS(=O)(=O)CCNNC=O | CS(=O)(=O)CCNNC=O | true | CCCCCCC(C)(C)C | 166.202 | 36.9132 | -1.7184 | 4 | 2 | 20 | 75.27 |
|
CCN(CC)NS(C)(=O)=O | CCN(CC)NS(C)(=O)=O | true | CCC(CC)CC(C)(C)C | 166.246 | 40.9005 | -0.2076 | 3 | 1 | 24 | 49.41 |
|
CC1=NSN=C1NCCO | Cc1nsnc1NCCO | false | CCCCC1CCCC1C | c1cnsn1 | 159.214 | 40.2215 | 0.25072 | 5 | 2 | 19 | 58.04 |
CNC1CCC2=NSC=C12 | CNC1CCc2nscc21 | false | CCC1CCC2CCCC12 | c1snc2c1CCC2 | 154.238 | 42.2357 | 1.3498 | 3 | 1 | 20 | 24.92 |
O=C1NCC2=CSC=C2O1 | O=C1NCc2cscc2O1 | false | CC1CCC2CCCC2C1 | O=C1NCc2cscc2O1 | 155.178 | 37.1827 | 1.3501 | 3 | 1 | 15 | 38.33 |
CN1N=CC(N)CS1(=O)=O | CN1N=CC(N)CS1(=O)=O | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CCC=NN1 | 163.202 | 38.0172 | -1.4253 | 4 | 1 | 19 | 75.76 |
OCC1=C(SC=C1)C1CN1 | OCc1ccsc1C1CN1 | false | CCC1CCCC1C1CC1 | c1csc(C2CN2)c1 | 155.222 | 40.9855 | 0.8847 | 3 | 2 | 19 | 42.17 |
CC1=CCS(=O)(=O)ON=C1 | CC1=CCS(=O)(=O)ON=C1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)CC=CC=NO1 | 161.182 | 37.1208 | 0.2785 | 4 | 0 | 17 | 55.73 |
CC1=C(SN=C1N)C1CC1 | Cc1c(N)nsc1C1CC1 | false | CC1CCC(C2CC2)C1C | c1cc(C2CC2)sn1 | 154.238 | 43.2384 | 1.91112 | 3 | 1 | 20 | 38.91 |
CC1=CSC(CC#N)=C1N | Cc1csc(CC#N)c1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 152.222 | 42.7854 | 1.7048 | 3 | 1 | 18 | 49.81 |
NC1=NC2=C(S1)C(=C)CO2 | C=C1COc2nc(N)sc21 | false | CC1CC2CCC(C)C2C1 | C=C1COc2ncsc21 | 154.194 | 41.0554 | 1.1309 | 4 | 1 | 16 | 48.14 |
N=C1SC=C2C=CC=CN12 | N=c1scc2ccccn12 | false | CC1CCC2CCCCC12 | N=c1scc2ccccn12 | 150.206 | 41.1287 | 1.48027 | 3 | 1 | 16 | 28.26 |
CC1CC1NNC(=S)NO | CC1CC1NNC(=S)NO | true | CCC(C)CCC1CC1C | C1CC1 | 161.23 | 41.3606 | -0.2473 | 3 | 4 | 21 | 56.32 |
NC1=NC=C(CCC#N)S1 | N#CCCc1cnc(N)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 153.21 | 40.4604 | 1.18148 | 4 | 1 | 17 | 62.7 |
OCC12NC1CNS2(=O)=O | O=S1(=O)NCC2NC21CO | false | CCC12CC1CCC2(C)C | O=S1(=O)NCC2NC21 | 164.186 | 33.663 | -2.4202 | 4 | 3 | 18 | 88.34 |
CC(C)(CC#N)S(N)(=O)=O | CC(C)(CC#N)S(N)(=O)=O | true | CCCC(C)(C)C(C)(C)C | 162.214 | 37.4162 | -0.03282 | 3 | 1 | 20 | 83.95 |
|
CC1COC(C1)S(N)(=O)=O | CC1COC(S(N)(=O)=O)C1 | false | CC1CCC(C(C)(C)C)C1 | C1CCOC1 | 165.214 | 36.6282 | -0.3426 | 3 | 1 | 21 | 69.39 |
CC12CC(N1)C1=CSN=C21 | CC12CC(N1)c1csnc12 | false | CC12CC(C1)C1CCCC12 | c1snc2c1C1CC2N1 | 152.222 | 39.9597 | 1.4063 | 3 | 1 | 18 | 24.92 |
OCCC1=CSC(=N1)C#C | C#Cc1nc(CCO)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 153.206 | 40.8388 | 0.6592 | 3 | 1 | 17 | 33.12 |
CC#CC1=C(N)SNC1=O | CC#Cc1c(N)s[nH]c1=O | false | CCCC1C(C)CCC1C | O=c1ccs[nH]1 | 154.194 | 41.9041 | 0.39 | 3 | 2 | 16 | 58.88 |
C#CC1=CC2=C(S1)C=CO2 | C#Cc1cc2occc2s1 | false | CCC1CC2CCCC2C1 | c1cc2sccc2o1 | 148.186 | 42.026 | 2.4756 | 2 | 0 | 14 | 13.14 |
CN(OC1=NC=CS1)C=N | CN(C=N)Oc1nccs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 157.198 | 39.2887 | 0.97577 | 4 | 1 | 17 | 49.21 |
CN1CC=C(C1)S(C)(=O)=O | CN1CC=C(S(C)(=O)=O)C1 | false | CC1CCC(C(C)(C)C)C1 | C1=CCNC1 | 161.226 | 40.4238 | -0.1397 | 3 | 0 | 21 | 37.38 |
CC1NC(=S)N(N)CC=C1 | CC1C=CCN(N)C(=S)N1 | false | CC1CCCC(C)C(C)C1 | S=C1NCC=CCN1 | 157.242 | 45.2291 | -0.0051 | 2 | 2 | 21 | 41.29 |
CC1(C)CC1NC(=S)NN | CC1(C)CC1NC(=S)NN | true | CCC(C)CC1CC1(C)C | C1CC1 | 159.258 | 45.2428 | 0.1227 | 2 | 3 | 23 | 50.08 |
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