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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=CCOS(=O)(=O)N1N | CC1=CCOS(=O)(=O)N1N | true | CC1CCCC(C)(C)C1C | O=S1(=O)NC=CCO1 | 164.186 | 34.6552 | -0.6591 | 4 | 1 | 18 | 72.63 |
CN1CCC2=C1SC(O)=C2 | CN1CCc2cc(O)sc21 | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)NCC2 | 155.222 | 42.9578 | 1.446 | 3 | 1 | 19 | 23.47 |
CC(C)NN(C=C)C(N)=S | C=CN(NC(C)C)C(N)=S | false | CCC(CC(C)C)C(C)C | 159.258 | 47.0931 | 0.5885 | 2 | 2 | 23 | 41.29 |
|
CC(O)CNC(=S)N1CC1 | CC(O)CNC(=S)N1CC1 | true | CC(C)CCC(C)C1CC1 | C1CN1 | 160.242 | 43.8545 | -0.4427 | 2 | 2 | 22 | 35.27 |
CCC(O)C1=C(O)N=CS1 | CCC(O)c1scnc1O | false | CCC(C)C1CCCC1C | c1cscn1 | 159.21 | 39.0296 | 1.2921 | 4 | 2 | 19 | 53.35 |
C=CCC#CC1=NC=NS1 | C=CCC#Cc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 150.206 | 41.601 | 1.4657 | 3 | 0 | 16 | 25.78 |
CN=C1NC(=S)NCC=C1 | CN=C1C=CCNC(=S)N1 | false | CCC1CCCCC(C)C1 | N=C1C=CCNC(=S)N1 | 155.226 | 46.2354 | 0.0486 | 2 | 2 | 19 | 36.42 |
CC(CN)CCNC(N)=S | CC(CN)CCNC(N)=S | true | CCC(C)CCCC(C)C | 161.274 | 47.6235 | -0.1955 | 2 | 3 | 25 | 64.07 |
|
NCC1=C(Cl)C(=N)C=CN1 | N=c1cc[nH]c(CN)c1Cl | false | CCC1CCCC(C)C1C | N=c1cc[nH]cc1 | 157.604 | 39.5488 | 0.60627 | 2 | 3 | 18 | 65.66 |
C=C1COC2=CSN=C2C1 | C=C1COc2csnc2C1 | false | CC1CCC2CCCC2C1 | C=C1COc2csnc2C1 | 153.206 | 40.453 | 1.6342 | 3 | 0 | 17 | 22.12 |
C1OC1C#CC1=NN=CS1 | C(#CC1CO1)c1nncs1 | false | C1CCC(CCC2CC2)C1 | C(#CC1CO1)c1nncs1 | 152.178 | 36.527 | 0.2884 | 4 | 0 | 14 | 38.31 |
COCOC1=NSC=C1C | COCOc1nscc1C | false | CCCCC1CCCC1C | c1cnsc1 | 159.21 | 39.355 | 1.43422 | 4 | 0 | 19 | 31.35 |
CC1CC2(CC2)OS1(=O)=O | CC1CC2(CC2)OS1(=O)=O | true | CC1CC2(CC2)CC1(C)C | O=S1(=O)CCC2(CC2)O1 | 162.21 | 36.0488 | 0.6576 | 3 | 0 | 20 | 43.37 |
CCC1=C(N)C(=NS1)C#C | C#Cc1nsc(CC)c1N | false | CCC1CCC(CC)C1C | c1cnsc1 | 152.222 | 43.8394 | 1.269 | 3 | 1 | 18 | 38.91 |
CN(C(N)=S)C(C=C)=NO | C=CC(=NO)N(C)C(N)=S | false | CCC(CC)C(C)C(C)C | 159.214 | 43.9669 | 0.1355 | 3 | 2 | 19 | 61.85 |
|
CNCC1OC1S(C)(=O)=O | CNCC1OC1S(C)(=O)=O | true | CCCC1CC1C(C)(C)C | C1CO1 | 165.214 | 37.4315 | -1.0247 | 4 | 1 | 21 | 58.7 |
CC1=NOC=C1NC(N)=S | Cc1nocc1NC(N)=S | false | CC(C)CC1CCCC1C | c1cnoc1 | 157.198 | 41.6481 | 0.63852 | 3 | 2 | 17 | 64.08 |
O=S1(=O)CNC2CC2NN1 | O=S1(=O)CNC2CC2NN1 | true | CC1(C)CCC2CC2CC1 | O=S1(=O)CNC2CC2NN1 | 163.202 | 35.3869 | -1.888 | 4 | 3 | 19 | 70.23 |
C#CC1=C2NC=NC2=NS1 | C#Cc1snc2nc[nH]c12 | false | CCC1CCC2CCCC12 | c1nc2nscc2[nH]1 | 149.178 | 39.7007 | 1.0007 | 3 | 1 | 13 | 41.57 |
COCC1=CSN=C1NN | COCc1csnc1NN | false | CCCC1CCCC1CC | c1cnsc1 | 159.214 | 40.6371 | 0.5751 | 5 | 2 | 19 | 60.17 |
NS(=O)(=O)C1NC1CC#C | C#CCC1NC1S(N)(=O)=O | false | CCCC1CC1C(C)(C)C | C1CN1 | 160.198 | 37.2689 | -1.4039 | 3 | 2 | 18 | 82.1 |
CCCOC=NNC(N)=S | CCCOC=NNC(N)=S | true | CCCCCCCC(C)C | 161.23 | 44.6561 | 0.1895 | 3 | 2 | 21 | 59.64 |
|
OCCOCC1=CC=CS1 | OCCOCc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 158.222 | 41.0608 | 1.257 | 3 | 1 | 20 | 29.46 |
OCS(=O)(=O)N1C=CN=C1 | O=S(=O)(CO)n1ccnc1 | false | CCC(C)(C)C1CCCC1 | c1c[nH]cn1 | 162.17 | 33.6306 | -0.9892 | 5 | 1 | 16 | 72.19 |
C=NNCC1=CNSC1=O | C=NNCc1c[nH]sc1=O | false | CCCCC1CCCC1C | O=c1cc[nH]s1 | 157.198 | 41.3284 | 0.1416 | 4 | 2 | 17 | 57.25 |
OS(=O)(=O)C=C1C=NC=N1 | O=S(=O)(O)C=C1C=NC=N1 | false | CC(C)(C)CC1CCCC1 | C=C1C=NC=N1 | 160.154 | 36.6156 | -0.1717 | 4 | 1 | 14 | 79.09 |
ON=C1CNC(=S)NC1=C | C=C1NC(=S)NCC1=NO | false | CCC1CCC(C)CC1C | C=C1NC(=S)NCC1=N | 157.198 | 42.0979 | -0.192 | 3 | 3 | 17 | 56.65 |
CN1N=CC2=C1SC=C2C | Cc1csc2c1cnn2C | false | CC1CCC2C(C)CCC12 | c1cc2cn[nH]c2s1 | 152.222 | 43.328 | 1.94322 | 3 | 0 | 18 | 17.82 |
CC=CC1=C(N)SC=C1Cl | CC=Cc1c(Cl)csc1N | false | CCCC1C(C)CCC1C | c1ccsc1 | 173.668 | 48.4494 | 3.0168 | 2 | 1 | 18 | 26.02 |
CC1=CC(Cl)=CC(=N)C=C1 | Cc1ccc(=N)cc(Cl)c1 | false | CC1CCC(C)CC(C)C1 | N=c1cccccc1 | 153.612 | 42.0437 | 2.12789 | 1 | 1 | 18 | 23.85 |
CNN=C1CCCS1(=O)=O | CNN=C1CCCS1(=O)=O | true | CCCC1CCCC1(C)C | N=C1CCCS1(=O)=O | 162.214 | 39.5155 | -0.2721 | 4 | 1 | 20 | 58.53 |
CC1(CC1C#N)S(C)(=O)=O | CC1(S(C)(=O)=O)CC1C#N | false | CCC1CC1(C)C(C)(C)C | C1CC1 | 159.21 | 36.9688 | 0.33318 | 3 | 0 | 19 | 57.93 |
CC#CC(O)C1=CC=CS1 | CC#CC(O)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 152.218 | 42.7288 | 1.8048 | 2 | 1 | 18 | 20.23 |
CN1C2C(NC1=S)C2(C)C | CN1C(=S)NC2C1C2(C)C | false | CC1CC2C(C1C)C2(C)C | S=C1NC2CC2N1 | 156.254 | 44.8537 | 0.5833 | 1 | 1 | 22 | 15.27 |
C=C1C2NC(C1=C)S2(=O)=O | C=C1C(=C)C2NC1S2(=O)=O | false | CC1C(C)C2CC1C2(C)C | C=C1C(=C)C2NC1S2(=O)=O | 157.194 | 37.9115 | -0.2174 | 3 | 1 | 17 | 46.17 |
C=CC(=O)C1=CNSC1=N | C=CC(=O)c1c[nH]sc1=N | false | CCC(C)C1CCCC1C | N=c1cc[nH]s1 | 154.194 | 39.0519 | 0.92437 | 3 | 2 | 16 | 56.71 |
O=C1C2CC1C1=C2SN=N1 | O=C1C2CC1c1snnc12 | false | CC1C2CC1C1CCCC21 | O=C1C2CC1c1snnc12 | 152.178 | 35.015 | 0.6917 | 4 | 0 | 14 | 42.85 |
OC1C2NC(=S)NC=NC12 | OC1C2N=CNC(=S)NC12 | false | CC1CCCC2C(C)C2C1 | S=C1NC=NC2CC2N1 | 157.198 | 40.9442 | -1.3959 | 3 | 3 | 17 | 56.65 |
CC(NC(N)=S)C1(C)CC1 | CC(NC(N)=S)C1(C)CC1 | true | CC(C)CC(C)C1(C)CC1 | C1CC1 | 158.27 | 46.7241 | 1.0082 | 1 | 2 | 24 | 38.05 |
CN=C(C=C)N(O)C(N)=S | C=CC(=NC)N(O)C(N)=S | false | CCC(CC)C(C)C(C)C | 159.214 | 43.9669 | 0.1355 | 3 | 2 | 19 | 61.85 |
|
CC(O)C1=C(N)OC=C1Cl | CC(O)c1c(Cl)coc1N | false | CC(C)C1C(C)CCC1C | c1ccoc1 | 161.588 | 38.7642 | 1.5685 | 3 | 2 | 18 | 59.39 |
CNN1C(=C)C(C)NC1=S | C=C1C(C)NC(=S)N1NC | false | CCC1C(C)CC(C)C1C | C=C1CNC(=S)N1 | 157.242 | 45.2344 | 0.2131 | 2 | 2 | 21 | 27.3 |
CC#CC(C)C1=CSC=N1 | CC#CC(C)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 151.234 | 43.979 | 2.2699 | 2 | 0 | 19 | 12.89 |
O=S1(=O)CCCCC=CN1 | O=S1(=O)CCCCC=CN1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CCCCC=CN1 | 161.226 | 39.9135 | 0.6034 | 2 | 1 | 21 | 46.17 |
OCC(=N)N1C=C(Cl)C=N1 | N=C(CO)n1cc(Cl)cn1 | false | CCC(C)C1CCC(C)C1 | c1cn[nH]c1 | 159.576 | 37.4475 | 0.35417 | 4 | 2 | 16 | 61.9 |
C=C1N(CCS1(=O)=O)C=O | C=C1N(C=O)CCS1(=O)=O | false | CCC1CCC(C)(C)C1C | C=C1NCCS1(=O)=O | 161.182 | 35.6968 | -0.6556 | 3 | 0 | 17 | 54.45 |
O=C1CCCS(=O)(=O)CN1 | O=C1CCCS(=O)(=O)CN1 | true | CC1CCCC(C)(C)CC1 | O=C1CCCS(=O)(=O)CN1 | 163.198 | 36.0305 | -0.7313 | 3 | 1 | 19 | 63.24 |
CN1CS(=O)(=O)C(=C)C=N1 | C=C1C=NN(C)CS1(=O)=O | false | CC1CCC(C)C(C)(C)C1 | C=C1C=NNCS1(=O)=O | 160.198 | 39.1818 | -0.1964 | 4 | 0 | 18 | 49.74 |
CC1=CC(N)=C(Cl)C(C)=N1 | Cc1cc(N)c(Cl)c(C)n1 | false | CC1CC(C)C(C)C(C)C1 | c1ccncc1 | 156.616 | 43.1334 | 1.93404 | 2 | 1 | 19 | 38.91 |
O=S1(=O)CC2(CC2)C2NC12 | O=S1(=O)CC2(CC2)C2NC21 | false | CC1(C)CC2(CC2)C2CC21 | O=S1(=O)CC2(CC2)C2NC21 | 159.21 | 36.1655 | -0.5071 | 3 | 1 | 19 | 56.08 |
CN(CC=C)C1=CSN=C1 | C=CCN(C)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 154.238 | 45.581 | 1.7653 | 3 | 0 | 20 | 16.13 |
C1CC2C(N1)C1=NSN=C21 | C1CC2c3nsnc3C2N1 | false | C1CC2C(C1)C1CCCC21 | C1CC2c3nsnc3C2N1 | 153.21 | 38.0107 | 0.6697 | 4 | 1 | 17 | 37.81 |
NC1=CN2SC=C(Cl)C2=N1 | Nc1cn2scc(Cl)c2n1 | false | CC1CC2CCC(C)C2C1 | c1cn2sccc2n1 | 173.628 | 42.4914 | 1.6314 | 4 | 1 | 14 | 43.32 |
ClC1=CN=CC(=O)C=C1Cl | O=c1cncc(Cl)c(Cl)c1 | false | CC1CCCC(C)C(C)C1 | O=c1ccccnc1 | 176.002 | 40.527 | 1.7486 | 2 | 0 | 13 | 29.96 |
CNC=CS(=O)(=O)NN=C | C=NNS(=O)(=O)C=CNC | false | CCCCC(C)(C)CCC | 163.202 | 39.8042 | -0.788 | 4 | 2 | 19 | 70.56 |
|
CC1=CC2=C(C1)C(Cl)=CS2 | CC1=Cc2scc(Cl)c2C1 | false | CC1CC2CCC(C)C2C1 | C1=Cc2sccc2C1 | 170.664 | 46.684 | 3.3609 | 1 | 0 | 17 | 0 |
CC1CCCNC(=S)NC1 | CC1CCCNC(=S)NC1 | true | CC1CCCCC(C)CC1 | S=C1NCCCCCN1 | 158.27 | 47.0014 | 0.8804 | 1 | 2 | 24 | 24.06 |
CC(C)C1=C(C=NS1)C#N | CC(C)c1sncc1C#N | false | CCC1CCCC1C(C)C | c1cnsc1 | 152.222 | 40.918 | 2.13818 | 3 | 0 | 18 | 36.68 |
OCC(C=C)S(=O)(=O)C=C | C=CC(CO)S(=O)(=O)C=C | false | CCC(CC)C(C)(C)CC | 162.21 | 40.1876 | 0.0916 | 3 | 1 | 20 | 54.37 |
|
CC1=C(C(N)=N)C(Cl)=CO1 | Cc1occ(Cl)c1C(=N)N | false | CC(C)C1C(C)CCC1C | c1ccoc1 | 158.588 | 39.4711 | 1.52549 | 2 | 2 | 17 | 63.01 |
OCCC1=CC(Cl)=CN1O | OCCc1cc(Cl)cn1O | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 161.588 | 37.4163 | 0.9136 | 3 | 2 | 18 | 45.39 |
ClC1=CN=CC2=C1OCC2 | Clc1cncc2c1OCC2 | false | CC1CCCC2CCCC12 | c1cc2c(cn1)CCO2 | 155.584 | 38.446 | 1.6699 | 2 | 0 | 16 | 22.12 |
CCS(=O)(=O)CC1NC1C | CCS(=O)(=O)CC1NC1C | true | CCC(C)(C)CC1CC1C | C1CN1 | 163.242 | 40.7135 | -0.2186 | 3 | 1 | 23 | 56.08 |
COC=C(C)CS(O)(=O)=O | COC=C(C)CS(=O)(=O)O | false | CCCC(C)CC(C)(C)C | 166.198 | 37.1816 | 0.4244 | 3 | 1 | 20 | 63.6 |
|
NCCC1=CN=C(S1)C#C | C#Cc1ncc(CCN)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 152.222 | 42.8074 | 0.6256 | 3 | 1 | 18 | 38.91 |
CCC1CC1S(=O)(=O)OC | CCC1CC1S(=O)(=O)OC | true | CCC1CC1C(C)(C)CC | C1CC1 | 164.226 | 38.1148 | 0.7611 | 3 | 0 | 22 | 43.37 |
CC=CCC(=C)S(C)(=O)=O | C=C(CC=CC)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 160.238 | 43.4148 | 1.5109 | 2 | 0 | 22 | 34.14 |
|
CC=CC1=NOC(S1)=NN | CC=Cc1noc(=NN)s1 | false | CCCC1CCC(CC)C1 | N=c1oncs1 | 157.198 | 38.8384 | 0.5436 | 5 | 1 | 17 | 64.41 |
NC(=S)NCCNCCO | NC(=S)NCCNCCO | true | CCCCCCCC(C)C | 163.246 | 44.7436 | -1.5985 | 3 | 4 | 23 | 70.31 |
|
CCC=CCS(=O)(=O)NO | CCC=CCS(=O)(=O)NO | true | CCCCCC(C)(C)CC | 165.214 | 38.14 | 0.2612 | 3 | 2 | 21 | 66.4 |
|
CC(O)C=CS(=O)(=O)NN | CC(O)C=CS(=O)(=O)NN | true | CCC(C)(C)CCC(C)C | 166.202 | 37.0637 | -1.326 | 4 | 3 | 20 | 92.42 |
|
C#CC1=CSC2=C1N=CO2 | C#Cc1csc2ocnc12 | false | CCC1CCC2CCCC12 | c1nc2ccsc2o1 | 149.174 | 39.821 | 1.8706 | 3 | 0 | 13 | 26.03 |
CC1=C(N)C=C(N)C=C1Cl | Cc1c(N)cc(N)cc1Cl | false | CC1CC(C)C(C)C(C)C1 | c1ccccc1 | 156.616 | 45.0138 | 1.81282 | 2 | 2 | 19 | 52.04 |
C#CC#CCC1=CSC=N1 | C#CC#CCc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 147.202 | 42.427 | 1.3222 | 2 | 0 | 15 | 12.89 |
CCC1=CC(Cl)=CC(=O)N1 | CCc1cc(Cl)cc(=O)[nH]1 | false | CCC1CC(C)CC(C)C1 | O=c1cccc[nH]1 | 157.6 | 41.4507 | 1.5907 | 1 | 1 | 18 | 32.86 |
C=COC1COCS1(=O)=O | C=COC1COCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCOC1 | 164.182 | 34.8088 | -0.1249 | 4 | 0 | 18 | 52.6 |
C=CCN1SC(=O)NC1=N | C=CCn1sc(=O)[nH]c1=N | false | CCCC1CC(C)CC1C | N=c1[nH]sc(=O)[nH]1 | 157.198 | 38.9814 | -0.09663 | 4 | 2 | 17 | 61.64 |
OC1(CCC1)C1=NSN=C1 | OC1(c2cnsn2)CCC1 | false | CC1(C2CCCC2)CCC1 | c1nsnc1C1CCC1 | 156.21 | 37.6568 | 0.9096 | 4 | 1 | 18 | 46.01 |
CC1=CSN=C1OCCN | Cc1csnc1OCCN | false | CCCCC1CCCC1C | c1cnsc1 | 158.226 | 41.4004 | 0.78902 | 4 | 1 | 20 | 48.14 |
OC1CC(CS1(=O)=O)C=O | O=CC1CC(O)S(=O)(=O)C1 | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCCC1 | 164.182 | 33.9646 | -1.0616 | 4 | 1 | 18 | 71.44 |
CC1CC2C3CN3C(=S)N12 | CC1CC2C3CN3C(=S)N12 | true | CC1CC2C3CC3C(C)C12 | S=C1N2CCC2C2CN12 | 154.238 | 42.798 | 0.4319 | 1 | 0 | 20 | 6.25 |
CN1C=C(Cl)C(=C1)C1CN1 | Cn1cc(Cl)c(C2CN2)c1 | false | CC1CC(C)C(C2CC2)C1 | c1cc(C2CN2)c[nH]1 | 156.616 | 41.1667 | 1.3228 | 2 | 1 | 19 | 26.87 |
O=C1NS(=O)(=O)NC11CC1 | O=C1NS(=O)(=O)NC12CC2 | false | CC1CC(C)(C)CC12CC2 | O=C1NS(=O)(=O)NC12CC2 | 162.17 | 32.1632 | -1.5168 | 3 | 2 | 16 | 75.27 |
CCC(=C)S(=O)(=O)NC=N | C=C(CC)S(=O)(=O)NC=N | false | CCCC(C)(C)C(C)CC | 162.214 | 40.2702 | 0.43657 | 3 | 2 | 20 | 70.02 |
|
CC(=C)C1=CN=C(S1)C=O | C=C(C)c1cnc(C=O)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 153.206 | 42.2095 | 1.9887 | 3 | 0 | 17 | 29.96 |
CC1NC(=S)NCC1(C)N | CC1NC(=S)NCC1(C)N | true | CC1CCC(C)(C)C(C)C1 | S=C1NCCCN1 | 159.258 | 45.7908 | -0.43 | 2 | 3 | 23 | 50.08 |
OC1(CC2=CSN=C12)C#N | N#CC1(O)Cc2csnc21 | false | CCC1(C)CC2CCCC21 | c1snc2c1CC2 | 152.178 | 35.3278 | 0.41038 | 4 | 1 | 14 | 56.91 |
CC1=C(C=C)C=C(CN)S1 | C=Cc1cc(CN)sc1C | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 153.25 | 47.0384 | 2.15822 | 2 | 1 | 21 | 26.02 |
CC1=CC2=C(O1)SC(C)=C2 | Cc1cc2cc(C)sc2o1 | false | CC1CC2CC(C)CC2C1 | c1cc2ccsc2o1 | 152.218 | 43.565 | 3.11114 | 2 | 0 | 18 | 13.14 |
C=C(OC1=CSN=N1)C#C | C#CC(=C)Oc1csnn1 | false | CCC(C)CC1CCCC1 | c1csnn1 | 152.178 | 38.51 | 1.0638 | 4 | 0 | 14 | 35.01 |
CCC(COC)S(O)(=O)=O | CCC(COC)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 168.214 | 37.5036 | 0.2992 | 3 | 1 | 22 | 63.6 |
|
ClC1=CSC2=C1C=COC2 | Clc1csc2c1C=COC2 | false | CC1CCC2CCCCC12 | C1=Cc2ccsc2CO1 | 172.636 | 43.152 | 2.9024 | 2 | 0 | 15 | 9.23 |
CC1OC(C=C1)S(C)(=O)=O | CC1C=CC(S(C)(=O)=O)O1 | false | CC1CCC(C(C)(C)C)C1 | C1=CCOC1 | 162.21 | 38.3188 | 0.332 | 3 | 0 | 20 | 43.37 |
NS(=O)(=O)C(O)C1CNC1 | NS(=O)(=O)C(O)C1CNC1 | true | CC(C1CCC1)C(C)(C)C | C1CNC1 | 166.202 | 35.4737 | -2.1873 | 4 | 3 | 20 | 92.42 |
CC1=CC2=C(NSC2=O)S1 | Cc1cc2c(=O)s[nH]c2s1 | false | CC1CC2CCC(C)C2C1 | O=c1s[nH]c2sccc12 | 171.246 | 45.0597 | 1.95952 | 3 | 1 | 15 | 32.86 |
CC1=C2C=NNCC2=NS1 | Cc1snc2c1C=NNC2 | false | CC1CCC2CCCCC12 | C1=NNCc2nscc21 | 153.21 | 41.2847 | 0.88862 | 4 | 1 | 17 | 37.28 |
C=CC1CCNS(=O)(=O)O1 | C=CC1CCNS(=O)(=O)O1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)NCCCO1 | 163.198 | 36.6095 | -0.2043 | 3 | 1 | 19 | 55.4 |
CCCC(O)C1=CSN=N1 | CCCC(O)c1csnn1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 158.226 | 39.7768 | 1.3716 | 4 | 1 | 20 | 46.01 |
NN1OC2=C(SC=C2)C1=N | N=c1c2sccc2on1N | false | CC1CC2CCCC2C1C | N=c1[nH]oc2ccsc12 | 155.182 | 38.0861 | 0.48907 | 5 | 2 | 15 | 67.94 |
NN(CC(O)C#C)C(N)=S | C#CC(O)CN(N)C(N)=S | false | CCC(C)CC(C)C(C)C | 159.214 | 42.5186 | -1.6002 | 3 | 3 | 19 | 75.51 |
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