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=C1NS(=O)(=O)C2CC1N2 | N=C1NS(=O)(=O)C2CC1N2 | true | CC1CC(C)(C)C2CC1C2 | N=C1NS(=O)(=O)C2CC1N2 | 161.186 | 35.1109 | -1.41533 | 4 | 3 | 17 | 82.05 |
CN1SC(=O)C(Cl)=C1C#C | C#Cc1c(Cl)c(=O)sn1C | false | CCC1C(C)CC(C)C1C | O=c1cc[nH]s1 | 173.624 | 42.505 | 1.0815 | 3 | 0 | 14 | 22 |
CNC1=CSC(=N1)C1CN1 | CNc1csc(C2CN2)n1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CN2)n1 | 155.226 | 42.4044 | 0.8291 | 4 | 2 | 19 | 46.86 |
CC1=CC2=C(C1)C(=O)SN2 | CC1=Cc2[nH]sc(=O)c2C1 | false | CC1CC2CCC(C)C2C1 | O=c1s[nH]c2c1CC=C2 | 153.206 | 42.2947 | 1.3958 | 2 | 1 | 17 | 32.86 |
CC1(CO)NC(=S)NN=C1 | CC1(CO)C=NNC(=S)N1 | false | CCC1(C)CCCC(C)C1 | S=C1NCC=NN1 | 159.214 | 42.8522 | -0.7991 | 3 | 3 | 19 | 56.65 |
CC1(CN1)S(=O)(=O)CC#N | CC1(S(=O)(=O)CC#N)CN1 | false | CCCC(C)(C)C1(C)CC1 | C1CN1 | 160.198 | 35.8075 | -0.75582 | 4 | 1 | 18 | 79.87 |
NCC1=NSC(O)=C1CN | NCc1nsc(O)c1CN | false | CCC1CCC(C)C1CC | c1cnsc1 | 159.214 | 39.5616 | -0.2339 | 5 | 3 | 19 | 85.16 |
CCC1=C(C=NO)N=CS1 | CCc1scnc1C=NO | false | CCCC1CCCC1CC | c1cscn1 | 156.21 | 40.8725 | 1.5136 | 4 | 1 | 18 | 45.48 |
CC1(CN1)C1=CSC(=O)S1 | CC1(c2csc(=O)s2)CN1 | false | CC1CCC(C2(C)CC2)C1 | O=c1scc(C2CN2)s1 | 173.262 | 43.8207 | 0.9882 | 4 | 1 | 17 | 39.01 |
NC1=NC2=C(NC(O)=C2)S1 | Nc1nc2cc(O)[nH]c2s1 | false | CC1CC2CC(C)CC2C1 | c1cc2ncsc2[nH]1 | 155.182 | 40.0479 | 0.9122 | 4 | 3 | 15 | 74.93 |
CC1C=CC2=C1C=C(N)S2 | CC1C=Cc2sc(N)cc21 | false | CC1CC2CCC(C)C2C1 | C1=Cc2sccc2C1 | 151.234 | 46.1804 | 2.4606 | 2 | 1 | 19 | 26.02 |
CC1=C2C=NSN2C(=O)N1 | Cc1[nH]c(=O)n2sncc12 | false | CC1CC(C)C2CCCC12 | O=c1[nH]cc2cnsn12 | 155.182 | 38.4267 | 0.39252 | 4 | 1 | 15 | 50.16 |
CCC(C)C1=CC=C(N)S1 | CCC(C)c1ccc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 155.266 | 47.4374 | 2.8438 | 2 | 1 | 23 | 26.02 |
CCC(C)C1CS(=O)(=O)O1 | CCC(C)C1CS(=O)(=O)O1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCO1 | 164.226 | 38.1148 | 0.7611 | 3 | 0 | 22 | 43.37 |
O=S1(=O)C=CCCNC=C1 | O=S1(=O)C=CCCNC=C1 | true | CC1(C)CCCCCCC1 | O=S1(=O)C=CCCNC=C1 | 159.21 | 39.8195 | 0.3794 | 3 | 1 | 19 | 46.17 |
ClC1=CNC(NCC=O)=C1 | O=CCNc1cc(Cl)c[nH]1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 158.588 | 40.3564 | 1.2789 | 2 | 2 | 17 | 44.89 |
CNC(C)C1=NC=C(O)S1 | CNC(C)c1ncc(O)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 158.226 | 41.2535 | 1.1291 | 4 | 2 | 20 | 45.15 |
O=S1(=O)C=NOC2CNC12 | O=S1(=O)C=NOC2CNC21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)C=NOC2CNC21 | 162.17 | 34.0755 | -1.3274 | 5 | 1 | 16 | 67.76 |
CC=C1CC2CN2S1(=O)=O | CC=C1CC2CN2S1(=O)=O | true | CCC1CC2CC2C1(C)C | C=C1CC2CN2S1(=O)=O | 159.21 | 37.7878 | 0.3079 | 2 | 0 | 19 | 37.15 |
O=S(=O)(OCC1CO1)C#C | C#CS(=O)(=O)OCC1CO1 | false | CCC(C)(C)CCC1CC1 | C1CO1 | 162.166 | 33.4448 | -0.6777 | 4 | 0 | 16 | 55.9 |
CCCCS(=O)(=O)CC#C | C#CCS(=O)(=O)CCCC | false | CCCCC(C)(C)CCC | 160.238 | 42.3948 | 0.8345 | 2 | 0 | 22 | 34.14 |
|
CC1CC11CONC(=S)N1 | CC1CC12CONC(=S)N2 | false | CC1CCCC2(C1)CC2C | S=C1NOCC2(CC2)N1 | 158.226 | 41.3334 | 0.1743 | 2 | 2 | 20 | 33.29 |
CC1CNC2=C1NC(=O)S2 | CC1CNc2sc(=O)[nH]c21 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2c(s1)NCC2 | 156.21 | 41.8444 | 0.9654 | 3 | 2 | 18 | 44.89 |
CCC=CCC1=CSN=C1 | CCC=CCc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 153.25 | 45.249 | 2.6518 | 2 | 0 | 21 | 12.89 |
COCC(=C)S(=O)(=O)C#N | C=C(COC)S(=O)(=O)C#N | false | CCCC(C)C(C)(C)CC | 161.182 | 35.5488 | 0.04238 | 4 | 0 | 17 | 67.16 |
|
C(NC1=NC=NS1)C1CC1 | c1nsc(NCC2CC2)n1 | false | C1CCC(CCC2CC2)C1 | c1nsc(NCC2CC2)n1 | 155.226 | 41.1227 | 1.36 | 4 | 1 | 19 | 37.81 |
CC1=NC(=NS1)C(N)C=C | C=CC(N)c1nsc(C)n1 | false | CCC(C)C1CCC(C)C1 | c1ncsn1 | 155.226 | 41.7714 | 1.03232 | 4 | 1 | 19 | 51.8 |
CC1(N)CC2NC(=S)NC12 | CC1(N)CC2NC(=S)NC21 | false | CC1CC2CC(C)(C)C2C1 | S=C1NC2CCC2N1 | 157.242 | 43.6548 | -0.6776 | 2 | 3 | 21 | 50.08 |
CN1NS(=O)(=O)CC1C#N | CN1NS(=O)(=O)CC1C#N | true | CCC1CC(C)(C)CC1C | O=S1(=O)CCNN1 | 161.186 | 34.0865 | -1.34162 | 4 | 1 | 17 | 73.2 |
CN1C(SC=C1C#C)=NN | C#Cc1csc(=NN)n1C | false | CCC1CCC(CC)C1C | N=c1[nH]ccs1 | 153.21 | 40.9754 | -0.1577 | 4 | 1 | 17 | 43.31 |
CC1=CSN=C1CCCN | Cc1csnc1CCCN | false | CCCCC1CCCC1C | c1cnsc1 | 156.254 | 44.2264 | 1.34282 | 3 | 1 | 22 | 38.91 |
CC1OC1C1CCS1(=O)=O | CC1OC1C1CCS1(=O)=O | true | CC1CC1C1CCC1(C)C | O=S1(=O)CCC1C1CO1 | 162.21 | 36.5268 | -0.0392 | 3 | 0 | 20 | 46.67 |
NC1=CS(=O)(=O)NC(=C)N1 | C=C1NC(N)=CS(=O)(=O)N1 | false | CC1CC(C)CC(C)(C)C1 | C=C1NC=CS(=O)(=O)N1 | 161.186 | 36.6016 | -1.2622 | 4 | 3 | 17 | 84.22 |
CNC1=C(OC=C)N=CS1 | C=COc1ncsc1NC | false | CCCC1CCCC1CC | c1cscn1 | 156.21 | 42.4857 | 1.7071 | 4 | 1 | 18 | 34.15 |
ON1C=CC2=C1C(=N)SN2 | N=c1s[nH]c2ccn(O)c12 | false | CC1CCC2CCC(C)C12 | N=c1s[nH]c2cc[nH]c12 | 155.182 | 37.2049 | 0.74767 | 4 | 3 | 15 | 64.8 |
NC(=O)C1=CC=C(S1)C#N | N#Cc1ccc(C(N)=O)s1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 152.178 | 37.5519 | 0.71868 | 3 | 1 | 14 | 66.88 |
NC1=CC=C(C#N)C(Cl)=C1 | N#Cc1ccc(N)cc1Cl | false | CCC1CCC(C)CC1C | c1ccccc1 | 152.584 | 40.5794 | 1.79388 | 2 | 1 | 15 | 49.81 |
NC1=CC=C(Cl)C(NO)=C1 | Nc1ccc(Cl)c(NO)c1 | false | CCC1CC(C)CCC1C | c1ccccc1 | 158.588 | 41.2736 | 1.7233 | 3 | 3 | 17 | 58.28 |
CN(C)C1=CC=C(S1)C=C | C=Cc1ccc(N(C)C)s1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 153.25 | 48.737 | 2.4571 | 2 | 0 | 21 | 3.24 |
OCC1(CS(=O)(=O)N1)C=C | C=CC1(CO)CS(=O)(=O)N1 | false | CCC1(CC)CC(C)(C)C1 | O=S1(=O)CCN1 | 163.198 | 36.9363 | -1.1635 | 3 | 2 | 19 | 66.4 |
CS(=O)(=O)C1=COCCC1 | CS(=O)(=O)C1=COCCC1 | true | CC(C)(C)C1CCCCC1 | C1=COCCC1 | 162.21 | 38.1128 | 0.6828 | 3 | 0 | 20 | 43.37 |
CCN1SC(O)=C(C)C1=N | CCn1sc(O)c(C)c1=N | false | CCC1CC(C)C(C)C1C | N=c1ccs[nH]1 | 158.226 | 40.2395 | 1.06299 | 4 | 2 | 20 | 49.01 |
NC(=N)OC1CS(=O)(=O)C1 | N=C(N)OC1CS(=O)(=O)C1 | false | CC(C)CC1CC(C)(C)C1 | O=S1(=O)CCC1 | 164.186 | 35.4409 | -1.30653 | 4 | 2 | 18 | 93.24 |
CC=C(CN)OS(C)(=O)=O | CC=C(CN)OS(C)(=O)=O | true | CCC(CC)CC(C)(C)C | 165.214 | 38.7402 | -0.1749 | 4 | 1 | 21 | 69.39 |
|
CC1CC2CN1CS2(=O)=O | CC1CC2CN1CS2(=O)=O | true | CC1CC2CC1CC2(C)C | O=S1(=O)CN2CCC1C2 | 161.226 | 38.3598 | -0.1649 | 3 | 0 | 21 | 37.38 |
OC1=C(Cl)C2=C(NC=N2)N1 | Oc1[nH]c2[nH]cnc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2nc[nH]c2[nH]1 | 157.56 | 37.1192 | 1.25 | 2 | 3 | 14 | 64.7 |
CC1=NS(=O)(=O)C(=C)C1=C | C=C1C(=C)S(=O)(=O)N=C1C | false | CC1CC(C)(C)C(C)C1C | C=C1C=NS(=O)(=O)C1=C | 157.194 | 40.3088 | 0.8606 | 2 | 0 | 17 | 46.5 |
NC(=S)N(C=C)C=CC#C | C#CC=CN(C=C)C(N)=S | false | CCCCC(CC)C(C)C | 152.222 | 46.7944 | 0.8224 | 1 | 1 | 18 | 29.26 |
|
NC1C=CC2=C1OC(=O)S2 | NC1C=Cc2sc(=O)oc21 | false | CC1CC2CCC(C)C2C1 | O=c1oc2c(s1)C=CC2 | 155.178 | 38.8174 | 0.7279 | 4 | 1 | 15 | 56.23 |
O=S1(=O)CCN1CC1CO1 | O=S1(=O)CCN1CC1CO1 | true | CC1(C)CCC1CC1CC1 | O=S1(=O)CCN1CC1CO1 | 163.198 | 35.0998 | -0.9694 | 3 | 0 | 19 | 49.91 |
C1OC=CCC2=C1SC=C2 | C1=COCc2sccc2C1 | false | C1CCC2CCCC2CC1 | C1=COCc2sccc2C1 | 152.218 | 41.952 | 2.3345 | 2 | 0 | 18 | 9.23 |
COCC(=C)CS(C)(=O)=O | C=C(COC)CS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 164.226 | 40.7268 | 0.2336 | 3 | 0 | 22 | 43.37 |
|
CC1=CC(Cl)=C(N)N1C=O | Cc1cc(Cl)c(N)n1C=O | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 158.588 | 40.7399 | 1.07042 | 3 | 1 | 17 | 48.02 |
CCC12CN1C(=S)NCC2 | CCC12CCNC(=S)N1C2 | false | CCC12CCCC(C)C1C2 | S=C1NCCC2CN12 | 156.254 | 44.9457 | 0.729 | 1 | 1 | 22 | 15.04 |
CCC1=C(O)C=C(S1)C=O | CCc1sc(C=O)cc1O | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 156.206 | 40.7493 | 1.8286 | 3 | 1 | 18 | 37.3 |
NN1C(=S)NC2CC12C=C | C=CC12CC1NC(=S)N2N | false | CCC12CC1CC(C)C2C | S=C1NC2CC2N1 | 155.226 | 43.0931 | -0.2527 | 2 | 2 | 19 | 41.29 |
CC1(CO)CC2=CSN=C12 | CC1(CO)Cc2csnc21 | false | CCC1(C)CC2CCCC21 | c1snc2c1CC2 | 155.222 | 40.2558 | 0.9492 | 3 | 1 | 19 | 33.12 |
CC(=N)N1C=CC(Cl)=C1N | CC(=N)n1ccc(Cl)c1N | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 157.604 | 42.6531 | 1.56897 | 3 | 2 | 18 | 54.8 |
O=C1CC2CN2S(=O)(=O)N1 | O=C1CC2CN2S(=O)(=O)N1 | true | CC1CC2CC2C(C)(C)C1 | O=C1CC2CN2S(=O)(=O)N1 | 162.17 | 32.1735 | -1.5647 | 3 | 1 | 16 | 66.25 |
CN1C(=N)N2CC2S1(=O)=O | CN1C(=N)N2CC2S1(=O)=O | true | CC1C2CC2C(C)(C)C1C | N=C1NS(=O)(=O)C2CN12 | 161.186 | 34.9035 | -1.16193 | 3 | 1 | 17 | 64.24 |
C=CCCCC1=NSC=N1 | C=CCCCc1ncsn1 | false | CCCCCC1CCCC1 | c1ncsn1 | 154.238 | 43.044 | 2.0468 | 3 | 0 | 20 | 25.78 |
NCCNC(=S)NC1CC1 | NCCNC(=S)NC1CC1 | true | CCCCC(C)CC1CC1 | C1CC1 | 159.258 | 45.8128 | -0.4284 | 2 | 3 | 23 | 50.08 |
CC1CC2CS(=O)(=O)CC12 | CC1CC2CS(=O)(=O)CC12 | true | CC1CC2CC(C)(C)CC12 | O=S1(=O)CC2CCC2C1 | 160.238 | 39.4148 | 0.687 | 2 | 0 | 22 | 34.14 |
OC1=CNC2=C(O)SC=C12 | Oc1c[nH]c2c(O)scc12 | false | CC1CCC2C(C)CCC12 | c1cc2cscc2[nH]1 | 155.178 | 39.5053 | 1.6406 | 3 | 3 | 15 | 56.25 |
NS(=O)(=O)N1NCCC=C1 | NS(=O)(=O)N1C=CCCN1 | false | CC(C)(C)C1CCCCC1 | C1=CNNCC1 | 163.202 | 36.7059 | -1.0861 | 3 | 2 | 19 | 75.43 |
NC(=S)NC(=C)CC1CO1 | C=C(CC1CO1)NC(N)=S | false | CC(C)CC(C)CC1CC1 | C1CO1 | 158.226 | 43.4181 | 0.1222 | 2 | 2 | 20 | 50.58 |
CCC=COS(=O)(=O)C=O | CCC=COS(=O)(=O)C=O | true | CCCCCC(C)(C)CC | 164.182 | 36.1863 | 0.4467 | 4 | 0 | 18 | 60.44 |
|
CC12CCC1NC(=S)NC2 | CC12CCC1NC(=S)NC2 | true | CC1CCC2(C)CCC2C1 | S=C1NCC2CCC2N1 | 156.254 | 44.8654 | 0.6328 | 1 | 2 | 22 | 24.06 |
O=CC=CS(=O)(=O)C1CC1 | O=CC=CS(=O)(=O)C1CC1 | true | CCCCC(C)(C)C1CC1 | C1CC1 | 160.194 | 37.1458 | 0.2762 | 3 | 0 | 18 | 51.21 |
CN1CCC(NC1=S)=NO | CN1CCC(=NO)NC1=S | false | CCC1CCC(C)C(C)C1 | N=C1CCNC(=S)N1 | 159.214 | 42.2022 | -0.0159 | 3 | 2 | 19 | 47.86 |
CCC#CCCS(C)(=O)=O | CCC#CCCS(C)(=O)=O | true | CCCCCCC(C)(C)C | 160.238 | 42.3948 | 0.8345 | 2 | 0 | 22 | 34.14 |
|
C=CCOS(=O)(=O)C1CO1 | C=CCOS(=O)(=O)C1CO1 | true | CCCCC(C)(C)C1CC1 | C1CO1 | 164.182 | 34.8088 | -0.1249 | 4 | 0 | 18 | 55.9 |
S1C=NC(=C1)C1=CC=NS1 | c1cc(-c2cscn2)sn1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2cscn2)sn1 | 168.246 | 43.222 | 2.2666 | 4 | 0 | 14 | 25.78 |
CN=C1NN=C(S1)C(C)C | CN=c1[nH]nc(C(C)C)s1 | false | CCC1CCC(C(C)C)C1 | N=c1[nH]ncs1 | 157.242 | 42.0407 | 1.1251 | 3 | 1 | 21 | 41.04 |
NC(=S)N1OC(C=C)C=C1 | C=CC1C=CN(C(N)=S)O1 | false | CCC1CCC(C(C)C)C1 | C1=CNOC1 | 156.21 | 42.8344 | 0.5455 | 2 | 1 | 18 | 38.49 |
CC1=CC(=N)N(O)S1(=O)=O | CC1=CC(=N)N(O)S1(=O)=O | true | CC1CC(C)C(C)(C)C1C | N=C1C=CS(=O)(=O)N1 | 162.17 | 34.029 | -0.09793 | 4 | 2 | 16 | 81.46 |
ClC1=CN=CC(OC=C)=C1 | C=COc1cncc(Cl)c1 | false | CCCC1CCCC(C)C1 | c1ccncc1 | 155.584 | 40.072 | 2.2573 | 2 | 0 | 16 | 22.12 |
CC1CCS(=O)(=O)C1(C)C | CC1CCS(=O)(=O)C1(C)C | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)CCCC1 | 162.254 | 41.6468 | 1.2196 | 2 | 0 | 24 | 34.14 |
CCC#CC1=NC(=N)SN1 | CCC#Cc1nc(=N)s[nH]1 | false | CCCCC1CCC(C)C1 | N=c1nc[nH]s1 | 153.21 | 39.4884 | 0.71217 | 3 | 2 | 17 | 52.53 |
CC1OCC2=C1SC(=O)N2 | CC1OCc2[nH]c(=O)sc21 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2c(s1)COC2 | 157.194 | 38.1437 | 1.0276 | 3 | 1 | 17 | 42.09 |
CC1=NOC(=C1Cl)[N+]([O-])=O | Cc1noc([N+](=O)[O-])c1Cl | false | CC(C)C1CCC(C)C1C | c1cnoc1 | 162.532 | 32.9044 | 1.54462 | 4 | 0 | 13 | 69.17 |
ClC1=CN(C=C)N=CC1=O | C=Cn1cc(Cl)c(=O)cn1 | false | CCC1CCC(C)C(C)C1 | O=c1cc[nH]nc1 | 156.572 | 39.894 | 0.9972 | 3 | 0 | 15 | 34.89 |
CNNC1=NSC=C1C#C | C#Cc1csnc1NNC | false | CCCC1CCCC1CC | c1cnsc1 | 153.21 | 42.7314 | 0.6707 | 4 | 2 | 17 | 36.95 |
NC1=CS(=O)(=O)C=CCO1 | NC1=CS(=O)(=O)C=CCO1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CCOC=C1 | 161.182 | 36.2822 | -0.2973 | 4 | 1 | 17 | 69.39 |
NC(=N)C(=C)S(=O)(=O)C#C | C#CS(=O)(=O)C(=C)C(=N)N | false | CCC(C)(C)C(C)C(C)C | 158.182 | 38.8069 | -0.55843 | 3 | 2 | 16 | 84.01 |
|
CC1CN(C)N(C)S1(=O)=O | CC1CN(C)N(C)S1(=O)=O | true | CC1CC(C)C(C)(C)C1C | O=S1(=O)CCNN1 | 164.23 | 38.7748 | -0.5031 | 3 | 0 | 22 | 40.62 |
CCN1SC(=O)C(=C1)C#N | CCn1cc(C#N)c(=O)s1 | false | CCC1CC(C)C(CC)C1 | O=c1cc[nH]s1 | 154.194 | 38.968 | 0.80138 | 4 | 0 | 16 | 45.79 |
CNN=C1NC(C=O)=CS1 | CNN=c1[nH]c(C=O)cs1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 157.198 | 38.6799 | -0.0762 | 4 | 2 | 17 | 57.25 |
CN=C1N(N)SC=C1C=C | C=Cc1csn(N)c1=NC | false | CCC1CCC(C)C1CC | N=c1ccs[nH]1 | 155.226 | 44.0374 | 0.4369 | 4 | 1 | 19 | 43.31 |
CCON(C=N)S(C)(=O)=O | CCON(C=N)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 166.202 | 37.0925 | -0.19343 | 4 | 1 | 20 | 70.46 |
|
C=C1COC2=CC(=O)SN12 | C=C1COc2cc(=O)sn21 | false | CC1CC2CCC(C)C2C1 | C=C1COc2cc(=O)sn21 | 155.178 | 39.404 | 0.7729 | 4 | 0 | 15 | 31.23 |
COC1=NS(=O)(=O)C=C1N | COC1=NS(=O)(=O)C=C1N | true | CCC1CC(C)(C)CC1C | O=S1(=O)C=CC=N1 | 162.17 | 35.6342 | -0.8252 | 4 | 1 | 16 | 81.75 |
CCC1=CC(=C)S(=O)(=O)O1 | C=C1C=C(CC)OS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | C=C1C=COS1(=O)=O | 160.194 | 37.5188 | 1.154 | 3 | 0 | 18 | 43.37 |
CC1CCN=C2SC=CN12 | CC1CCN=C2SC=CN21 | false | CC1CCCC2CCCC12 | C1=CN2CCCN=C2S1 | 154.238 | 44.951 | 1.6546 | 3 | 0 | 20 | 15.6 |
S=C1NCCC2=CCNN12 | S=C1NCCC2=CCNN12 | true | CC1CCCC2CCCC12 | S=C1NCCC2=CCNN12 | 155.226 | 43.1424 | -0.0313 | 2 | 2 | 19 | 27.3 |
S=C1NC2C(N1)C2C1CO1 | S=C1NC2C(N1)C2C1CO1 | true | CC1CC2C(C1)C2C1CC1 | S=C1NC2C(N1)C2C1CO1 | 156.21 | 39.6754 | -0.7701 | 2 | 2 | 18 | 36.59 |
C=CC(C#C)S(=O)(=O)C=O | C#CC(C=C)S(=O)(=O)C=O | false | CCC(CC)C(C)(C)CC | 158.178 | 38.4883 | -0.2208 | 3 | 0 | 16 | 51.21 |
|
O=CCC1=CSC=C1C#C | C#Cc1cscc1CC=O | false | CCCC1CCCC1CC | c1ccsc1 | 150.202 | 42.022 | 1.4708 | 2 | 0 | 16 | 17.07 |
NCC(O)CC1=NN=CS1 | NCC(O)Cc1nncs1 | false | CCC(C)CC1CCCC1 | c1nncs1 | 159.214 | 38.6742 | -0.5998 | 5 | 2 | 19 | 72.03 |
N#CCCOC1=CC=CS1 | N#CCCOc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 153.206 | 40.044 | 2.04058 | 3 | 0 | 17 | 33.02 |
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