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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
O=CNC1=CSC(=N1)C#C | C#Cc1nc(NC=O)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 152.178 | 39.7357 | 0.6927 | 3 | 1 | 14 | 41.99 |
OS(=O)(=O)C1=CC2CC1N2 | O=S(=O)(O)C1=CC2CC1N2 | false | CC(C)(C)C1CC2CC1C2 | C1=CC2CC1N2 | 161.182 | 34.9603 | -0.4978 | 3 | 2 | 17 | 66.4 |
CC1=C(N)C=C(NC=N)S1 | Cc1sc(NC=N)cc1N | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 155.226 | 45.8748 | 1.65769 | 3 | 3 | 19 | 61.9 |
CCC(N)C1=NC(=O)NS1 | CCC(N)c1nc(=O)[nH]s1 | false | CCC(C)C1CCC(C)C1 | O=c1ncs[nH]1 | 159.214 | 39.9541 | 0.2412 | 4 | 2 | 19 | 71.77 |
CC1=CC2=C(C=CS2)C1=C | C=C1C(C)=Cc2sccc21 | false | CC1CC2CCCC2C1C | C=C1C=Cc2sccc21 | 148.23 | 47.004 | 3.1782 | 1 | 0 | 18 | 0 |
CN1C=C(Cl)C(=N)NC1=O | Cn1cc(Cl)c(=N)[nH]c1=O | false | CC1CC(C)C(C)CC1C | N=c1cc[nH]c(=O)[nH]1 | 159.576 | 36.8984 | -0.15373 | 3 | 2 | 16 | 61.64 |
NC1=C2CC(=O)OC2=CS1 | Nc1scc2c1CC(=O)O2 | false | CC1CC2CCC(C)C2C1 | O=C1Cc2cscc2O1 | 155.178 | 38.0704 | 0.7918 | 4 | 1 | 15 | 52.32 |
CCNC(=S)N(N)C(C)=C | C=C(C)N(N)C(=S)NCC | false | CCCC(C)C(C)C(C)C | 159.258 | 47.1151 | 0.5901 | 2 | 2 | 23 | 41.29 |
|
CCCC#CS(=O)(=O)C=O | CCCC#CS(=O)(=O)C=O | true | CCCCCC(C)(C)CC | 160.194 | 38.3543 | 0.3524 | 3 | 0 | 18 | 51.21 |
|
NC1=CSC=C1N=CNO | Nc1cscc1N=CNO | false | CCCCC1CCCC1C | c1ccsc1 | 157.198 | 41.8056 | 0.9689 | 4 | 3 | 17 | 70.64 |
ClC1=C2CC(C#N)N2N=C1 | N#CC1Cc2c(Cl)cnn21 | false | CCC1CC2C(C)CCC12 | c1cc2n(n1)CC2 | 153.572 | 35.591 | 1.15728 | 3 | 0 | 14 | 41.61 |
CC1=C(N=C(N)S1)C1CO1 | Cc1sc(N)nc1C1CO1 | false | CC1CC(C)C(C2CC2)C1 | c1nc(C2CO2)cs1 | 156.21 | 39.9564 | 1.10502 | 4 | 1 | 18 | 51.44 |
CN1CCN=CN(C)C1=S | CN1C=NCCN(C)C1=S | false | CC1CCCCC(C)C1C | S=C1NC=NCCN1 | 157.242 | 46.35 | 0.1768 | 2 | 0 | 21 | 18.84 |
CC1CC2=C(C1)C(O)=CS2 | CC1Cc2scc(O)c2C1 | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)CCC2 | 154.234 | 42.5558 | 2.1884 | 2 | 1 | 20 | 20.23 |
CCCON1SC=NC1=N | CCCOn1scnc1=N | false | CCCCC1CCCC1C | N=c1ncs[nH]1 | 159.214 | 37.6967 | 0.26267 | 5 | 1 | 19 | 50.9 |
NS(=O)(=O)NC1(CC1)C#C | C#CC1(NS(N)(=O)=O)CC1 | false | CCC1(CC(C)(C)C)CC1 | C1CC1 | 160.198 | 37.0409 | -1.0547 | 2 | 2 | 18 | 72.19 |
NC1=CSN=C1C#CCO | Nc1csnc1C#CCO | false | CCCCC1CCCC1C | c1cnsc1 | 154.194 | 40.4902 | 0.0691 | 4 | 2 | 16 | 59.14 |
CC1(N)CNC2=C1C=CS2 | CC1(N)CNc2sccc21 | false | CC1(C)CCC2CCCC21 | c1cc2c(s1)NCC2 | 154.238 | 44.3481 | 1.3475 | 3 | 2 | 20 | 38.05 |
CNN1C(C)CNS1(=O)=O | CNN1C(C)CNS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)NCCN1 | 165.218 | 37.2832 | -1.3407 | 3 | 2 | 21 | 61.44 |
CCC(N)C1=C(C)SN=C1 | CCC(N)c1cnsc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 156.254 | 44.0704 | 1.86132 | 3 | 1 | 22 | 38.91 |
CCNC1=NSN=C1C=O | CCNc1nsnc1C=O | false | CCCC1CCCC1CC | c1cnsn1 | 157.198 | 39.4602 | 0.7824 | 5 | 1 | 17 | 54.88 |
CC=C(C)C(O)S(C)(=O)=O | CC=C(C)C(O)S(C)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 164.226 | 40.2816 | 0.3156 | 3 | 1 | 22 | 54.37 |
|
CC(=C)CS(=O)(=O)OC=C | C=COS(=O)(=O)CC(=C)C | false | CCCC(C)(C)CC(C)C | 162.21 | 39.8828 | 1.0524 | 3 | 0 | 20 | 43.37 |
|
CCC1=CC(=C)S(=O)(=O)C1 | C=C1C=C(CC)CS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | C=C1C=CCS1(=O)=O | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
OC1C(CC#C)OS1(=O)=O | C#CCC1OS(=O)(=O)C1O | false | CCCC1CC(C)(C)C1C | O=S1(=O)CCO1 | 162.166 | 33.2496 | -0.9433 | 4 | 1 | 16 | 63.6 |
COCC(=C)C1=NSC=N1 | C=C(COC)c1ncsn1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 156.21 | 40.819 | 1.1977 | 4 | 0 | 18 | 35.01 |
CCC(=O)C1=CSC=C1Cl | CCC(=O)c1cscc1Cl | false | CCC(C)C1CCCC1C | c1ccsc1 | 174.652 | 43.9505 | 2.9942 | 2 | 0 | 17 | 17.07 |
CC(=C)N1C=NCS1(=O)=O | C=C(C)N1C=NCS1(=O)=O | false | CC(C)C1CCCC1(C)C | O=S1(=O)CN=CN1 | 160.198 | 38.9318 | 0.1512 | 3 | 0 | 18 | 49.74 |
CC1(CO1)C(N)S(N)(=O)=O | CC1(C(N)S(N)(=O)=O)CO1 | false | CC(C(C)(C)C)C1(C)CC1 | C1CO1 | 166.202 | 35.4396 | -1.6514 | 4 | 2 | 20 | 98.71 |
CCC(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 | 45.7238 | -0.1825 | 2 | 2 | 21 | 55.28 |
|
CN1CC(C=N1)S(O)(=O)=O | CN1CC(S(=O)(=O)O)C=N1 | false | CC1CCC(C(C)(C)C)C1 | C1=NNCC1 | 164.186 | 36.4586 | -0.826 | 4 | 1 | 18 | 69.97 |
NC1=CSC(C#N)=C1C=O | N#Cc1scc(N)c1C=O | false | CCC1CCC(C)C1CC | c1ccsc1 | 152.178 | 38.8339 | 1.01448 | 4 | 1 | 14 | 66.88 |
ClC1=CN=CC2=C1CC=C2 | Clc1cncc2c1CC=C2 | false | CC1CCCC2CCCC12 | C1=Cc2cnccc2C1 | 151.596 | 41.985 | 2.3043 | 1 | 0 | 16 | 12.89 |
OCC1=CSC2=C1NN=N2 | OCc1csc2nn[nH]c12 | false | CCC1CCC2CCCC12 | c1cc2[nH]nnc2s1 | 155.182 | 37.6885 | 0.5117 | 4 | 2 | 15 | 61.8 |
CC#CC(=O)C1=NN=NS1 | CC#CC(=O)c1nnns1 | false | CCCC(C)C1CCCC1 | c1nnns1 | 153.166 | 35.4845 | 0.1391 | 5 | 0 | 13 | 55.74 |
CN(C)CC1=NC(N)=CS1 | CN(C)Cc1nc(N)cs1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 157.242 | 43.9174 | 0.7869 | 4 | 1 | 21 | 42.15 |
ON=C1SNN=C1C1CC1 | ON=c1s[nH]nc1C1CC1 | false | CCC1CCCC1C1CC1 | N=c1s[nH]nc1C1CC1 | 157.198 | 35.7892 | 0.6385 | 4 | 2 | 17 | 61.27 |
CNC1(C)CC2=NSN=C12 | CNC1(C)Cc2nsnc21 | false | CCC1(C)CC2CCCC21 | C1Cc2nsnc21 | 155.226 | 40.0247 | 0.5288 | 4 | 1 | 19 | 37.81 |
CCOCCC1=CC=CS1 | CCOCCc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 156.25 | 44.516 | 2.3271 | 2 | 0 | 22 | 9.23 |
C=C1N=CNCCS1(=O)=O | C=C1N=CNCCS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1N=CNCCS1(=O)=O | 160.198 | 39.4215 | -0.4961 | 4 | 1 | 18 | 58.53 |
CC(N)=C(CN)S(O)(=O)=O | CC(N)=C(CN)S(=O)(=O)O | false | CCC(C(C)C)C(C)(C)C | 166.202 | 37.4904 | -0.9769 | 4 | 3 | 20 | 106.41 |
|
C1ON=C2SC=NN2C=C1 | C1=CN2N=CSC2=NOC1 | false | C1CCC2CCCC2CC1 | C1=CN2N=CSC2=NOC1 | 155.182 | 40.449 | 0.7934 | 5 | 0 | 15 | 37.19 |
CC(=O)C(=C)S(=O)(=O)C=C | C=CS(=O)(=O)C(=C)C(C)=O | false | CCC(C)(C)C(C)C(C)C | 160.194 | 38.9378 | 0.6474 | 3 | 0 | 18 | 51.21 |
|
CNC=C(C)S(=O)(=O)C=O | CNC=C(C)S(=O)(=O)C=O | true | CCCC(C)C(C)(C)CC | 163.198 | 38.487 | -0.3279 | 4 | 1 | 19 | 63.24 |
|
NCC1=CC=C(Cl)C(N)=N1 | NCc1ccc(Cl)c(N)n1 | false | CCC1CCC(C)C(C)C1 | c1ccncc1 | 157.604 | 41.5508 | 0.7759 | 3 | 2 | 18 | 64.93 |
CCC(=CNC)S(N)(=O)=O | CCC(=CNC)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 164.23 | 40.5409 | -0.2543 | 3 | 2 | 22 | 72.19 |
|
NC=CS(=O)(=O)CC1CN1 | NC=CS(=O)(=O)CC1CN1 | true | CCCC(C)(C)CC1CC1 | C1CN1 | 162.214 | 38.9049 | -1.1971 | 4 | 2 | 20 | 82.1 |
CC(OC=C)C1=CN=CS1 | C=COC(C)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 155.222 | 41.811 | 2.3642 | 3 | 0 | 19 | 22.12 |
CN1C=C(C)C(Cl)=C1CO | Cc1cn(C)c(CO)c1Cl | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 159.616 | 41.0828 | 1.47922 | 2 | 1 | 20 | 25.16 |
C1C=CC=CC2=NSN=C12 | C1=CCc2nsnc2C=C1 | false | C1CCC2CCCC2CC1 | C1=CCc2nsnc2C=C1 | 150.206 | 41.787 | 1.6636 | 3 | 0 | 16 | 25.78 |
CC(N)COC1=CSC=C1 | CC(N)COc1ccsc1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 157.238 | 43.4634 | 1.4741 | 3 | 1 | 21 | 35.25 |
CN1C(=O)SC2=C1CC=C2 | Cn1c2c(sc1=O)C=CC2 | false | CC1CC2CCCC2C1C | O=c1[nH]c2c(s1)C=CC2 | 153.206 | 42.298 | 1.0161 | 3 | 0 | 17 | 22 |
NC(=S)NC1=C(Cl)C=CN1 | NC(=S)Nc1[nH]ccc1Cl | false | CC(C)CC1CCCC1C | c1cc[nH]c1 | 175.644 | 46.2108 | 1.3236 | 1 | 3 | 16 | 53.84 |
OCS(=O)(=O)NCC1CN1 | O=S(=O)(CO)NCC1CN1 | false | CCC(C)(C)CCC1CC1 | C1CN1 | 166.202 | 35.799 | -2.1726 | 4 | 3 | 20 | 88.34 |
NC1=NC(=CC1)S(O)(=O)=O | NC1=NC(S(=O)(=O)O)=CC1 | false | CC1CCC(C(C)(C)C)C1 | C1=CN=CC1 | 162.17 | 35.871 | -0.5235 | 4 | 2 | 16 | 92.75 |
CC1=CS(=O)(=O)N=CC1=C | C=C1C=NS(=O)(=O)C=C1C | false | CC1CCC(C)(C)CC1C | C=C1C=CS(=O)(=O)N=C1 | 157.194 | 40.3088 | 0.8606 | 2 | 0 | 17 | 46.5 |
CN1CC1C1=C(N)SC=C1 | CN1CC1c1ccsc1N | false | CC1CCCC1C1CC1C | c1cc(C2CN2)cs1 | 154.238 | 44.1024 | 1.3168 | 3 | 1 | 20 | 29.03 |
CC1=C(SC=C1)C(C)(C)O | Cc1ccsc1C(C)(C)O | false | CC1CCCC1C(C)(C)C | c1ccsc1 | 156.25 | 44.3008 | 2.28392 | 2 | 1 | 22 | 20.23 |
CCC1=C(N=C(N)S1)C#C | C#Cc1nc(N)sc1CC | false | CCC1CC(C)CC1CC | c1cscn1 | 152.222 | 43.8394 | 1.269 | 3 | 1 | 18 | 38.91 |
ON=C(C=C)C1=NC=CS1 | C=CC(=NO)c1nccs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 154.194 | 40.6345 | 1.5074 | 4 | 1 | 16 | 45.48 |
NN=CS(=O)(=O)OCC#C | C#CCOS(=O)(=O)C=NN | false | CCCCC(C)(C)CCC | 162.17 | 36.3842 | -1.132 | 5 | 1 | 16 | 81.75 |
|
CCCC1=C(C)C(N)=NS1 | CCCc1snc(N)c1C | false | CCCC1CCC(C)C1C | c1cnsc1 | 156.254 | 45.2584 | 1.98622 | 3 | 1 | 22 | 38.91 |
NC(=S)NCCNCC#N | N#CCNCCNC(N)=S | false | CCCCCCCC(C)C | 158.23 | 43.2708 | -1.06722 | 3 | 3 | 20 | 73.87 |
|
CC(=C)C(=C)S(=O)(=O)C=C | C=CS(=O)(=O)C(=C)C(=C)C | false | CCC(C)(C)C(C)C(C)C | 158.222 | 43.0708 | 1.6345 | 2 | 0 | 20 | 34.14 |
|
OCCN1C=C(Cl)C=C1O | OCCn1cc(Cl)cc1O | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 161.588 | 38.1926 | 0.8394 | 3 | 2 | 18 | 45.39 |
COC(C#N)C1=NSC=C1 | COC(C#N)c1ccsn1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 154.194 | 37.477 | 1.35418 | 4 | 0 | 16 | 45.91 |
CCCC1=C(C)N=C(N)S1 | CCCc1sc(N)nc1C | false | CCCC1CC(C)CC1C | c1cscn1 | 156.254 | 45.2584 | 1.98622 | 3 | 1 | 22 | 38.91 |
NC(=O)CC1=CN=C(N)S1 | NC(=O)Cc1cnc(N)s1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 157.198 | 39.4248 | -0.2469 | 4 | 2 | 17 | 82 |
COC1=CN=C(OC=C)S1 | C=COc1ncc(OC)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.194 | 39.491 | 1.674 | 4 | 0 | 17 | 31.35 |
CC1(OC=CS1(=O)=O)C#C | C#CC1(C)OC=CS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)C=COC1 | 158.178 | 36.3828 | 0.252 | 3 | 0 | 16 | 43.37 |
CCS(=O)(=O)CC=C(C)C | CCS(=O)(=O)CC=C(C)C | true | CCC(C)(C)CCC(C)C | 162.254 | 43.7588 | 1.3873 | 2 | 0 | 24 | 34.14 |
|
CC=CC1=C(Cl)C(=O)ON1 | CC=Cc1[nH]oc(=O)c1Cl | false | CCCC1CCC(C)C1C | O=c1cc[nH]o1 | 159.572 | 39.0467 | 1.6544 | 2 | 1 | 16 | 46 |
OC1=C(CC=C)SC=C1Cl | C=CCc1scc(Cl)c1O | false | CCCC1CCC(C)C1C | c1ccsc1 | 174.652 | 44.8948 | 2.8356 | 2 | 1 | 17 | 20.23 |
CN=CNOS(=O)(=O)C=C | C=CS(=O)(=O)ONC=NC | false | CCCCCC(C)(C)CC | 164.186 | 37.7535 | -0.361 | 4 | 1 | 18 | 67.76 |
|
OC1=C2CNCC(N2)=C1Cl | Oc1c2[nH]c(c1Cl)CNC2 | false | CC1C2CCCC(C2)C1C | c1cc2[nH]c1CNC2 | 158.588 | 38.0112 | 0.9769 | 2 | 3 | 17 | 48.05 |
CC1=C(N)C(Cl)=COC1=O | Cc1c(N)c(Cl)coc1=O | false | CC1CCC(C)C(C)C1C | O=c1cccco1 | 159.572 | 39.1374 | 1.18382 | 3 | 1 | 16 | 56.23 |
CN(N)C(=O)C1=NSC=C1 | CN(N)C(=O)c1ccsn1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 157.198 | 38.3949 | 0.0888 | 4 | 1 | 17 | 59.22 |
CCS(=O)(=O)NC1CNC1 | CCS(=O)(=O)NC1CNC1 | true | CCC(C)(C)CC1CCC1 | C1CNC1 | 164.23 | 39.2542 | -1.1025 | 3 | 2 | 22 | 58.2 |
CNC1(CCC1)S(C)(=O)=O | CNC1(S(C)(=O)=O)CCC1 | false | CCC1(C(C)(C)C)CCC1 | C1CCC1 | 163.242 | 40.4855 | 0.1306 | 3 | 1 | 23 | 46.17 |
O=CC12CN1NS(=O)(=O)C2 | O=CC12CN1NS(=O)(=O)C2 | true | CCC12CC1CC(C)(C)C2 | O=S1(=O)CC2CN2N1 | 162.17 | 32.4235 | -1.9123 | 4 | 1 | 16 | 66.25 |
OCC1NC1C1=CSC=C1 | OCC1NC1c1ccsc1 | false | CCC1CC1C1CCCC1 | c1cc(C2CN2)cs1 | 155.222 | 41.0695 | 0.7533 | 3 | 2 | 19 | 42.17 |
CC#CC(C)CS(C)(=O)=O | CC#CC(C)CS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 160.238 | 42.3248 | 0.6904 | 2 | 0 | 22 | 34.14 |
|
CCOC(C)C1=NSN=N1 | CCOC(C)c1nnsn1 | false | CCCC(C)C1CCCC1 | c1nnsn1 | 159.214 | 37.745 | 1.0306 | 5 | 0 | 19 | 47.9 |
NC1=NSC(=C1Cl)[N+]([O-])=O | Nc1nsc([N+](=O)[O-])c1Cl | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 179.588 | 38.1908 | 1.2869 | 5 | 1 | 12 | 82.05 |
CCC1N=CNNS1(=O)=O | CCC1N=CNNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CN=CNN1 | 163.202 | 37.7622 | -0.8116 | 4 | 2 | 19 | 70.56 |
CC(CC=O)S(=O)(=O)C#N | CC(CC=O)S(=O)(=O)C#N | true | CCCC(C)C(C)(C)CC | 161.182 | 34.6758 | -0.14022 | 4 | 0 | 17 | 75 |
|
C=CCN1C(=O)CNC1=S | C=CCN1C(=O)CNC1=S | true | CCCC1C(C)CCC1C | O=C1CNC(=S)N1 | 156.21 | 42.5107 | -0.1109 | 2 | 1 | 18 | 32.34 |
O=C1CNC2CS(=O)(=O)C12 | O=C1CNC2CS(=O)(=O)C12 | true | CC1CCC2CC(C)(C)C12 | O=C1CNC2CS(=O)(=O)C12 | 161.182 | 34.3725 | -1.6757 | 4 | 1 | 17 | 63.24 |
OCC1=C2C=NNC2=NS1 | OCc1snc2[nH]ncc12 | false | CCC1CCC2CCCC12 | c1n[nH]c2nscc12 | 155.182 | 37.6885 | 0.5117 | 4 | 2 | 15 | 61.8 |
CC12NC1CC(=O)S2(=O)=O | CC12NC1CC(=O)S2(=O)=O | true | CC1CC2CC2(C)C1(C)C | O=C1CC2NC2S1(=O)=O | 161.182 | 33.8725 | -0.9805 | 4 | 1 | 17 | 73.15 |
O=S1(=O)C2OC1(C=C2)C#N | N#CC12C=CC(O1)S2(=O)=O | false | CCC12CCC(C1)C2(C)C | O=S1(=O)C2C=CC1O2 | 157.15 | 31.2768 | -0.45282 | 4 | 0 | 13 | 67.16 |
C1CC1ON=C1SNC=C1 | c1cc(=NOC2CC2)s[nH]1 | false | C1CCC(CCC2CC2)C1 | c1cc(=NOC2CC2)s[nH]1 | 156.21 | 38.3397 | 1.0709 | 3 | 1 | 18 | 37.38 |
NC1=NCCC(O)S1(=O)=O | NC1=NCCC(O)S1(=O)=O | true | CC1CCCC(C)C1(C)C | O=S1(=O)C=NCCC1 | 164.186 | 36.033 | -1.562 | 5 | 2 | 18 | 92.75 |
CC1=NC=C(S1)C(=C)CO | C=C(CO)c1cnc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 155.222 | 42.9708 | 1.45702 | 3 | 1 | 19 | 33.12 |
CNCCS(=O)(=O)NNC | CNCCS(=O)(=O)NNC | true | CCCCC(C)(C)CCC | 167.234 | 39.9089 | -1.7404 | 4 | 3 | 23 | 70.23 |
|
CC1=NSC2=C1NC1CC21 | Cc1nsc2c1NC1CC21 | false | CC1CCC2C1CC1CC12 | c1nsc2c1NC1CC21 | 152.222 | 41.6197 | 1.73292 | 3 | 1 | 18 | 24.92 |
CNN=C1CS(=O)(=O)C=C1 | CNN=C1C=CS(=O)(=O)C1 | false | CCCC1CCC(C)(C)C1 | N=C1C=CS(=O)(=O)C1 | 160.198 | 39.4215 | -0.4961 | 4 | 1 | 18 | 58.53 |
OCC1(O)CS(=O)(=O)C=C1 | O=S1(=O)C=CC(O)(CO)C1 | false | CCC1(C)CCC(C)(C)C1 | O=S1(=O)C=CCC1 | 164.182 | 34.9624 | -1.3481 | 4 | 2 | 18 | 74.6 |
O=CN1SC(=O)C=C1C#C | C#Cc1cc(=O)sn1C=O | false | CCC1CC(C)CC1CC | O=c1cc[nH]s1 | 153.162 | 38.6625 | -0.0706 | 4 | 0 | 13 | 39.07 |
NC1=C(O)N2SC=NC2=C1 | Nc1cc2ncsn2c1O | false | CC1CC2CCCC2C1C | c1cc2ncsn2c1 | 155.182 | 39.1462 | 0.6836 | 5 | 2 | 15 | 63.55 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.