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=NN1C=C(C)C(Cl)=C1 | CC=Nn1cc(C)c(Cl)c1 | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 156.616 | 43.743 | 2.30372 | 2 | 0 | 19 | 17.29 |
CC1=C2OC(=O)NC2=CS1 | Cc1scc2[nH]c(=O)oc12 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2cscc2o1 | 155.178 | 39.4487 | 1.49102 | 3 | 1 | 15 | 46 |
CN1C=C(Cl)C=C1C1CN1 | Cn1cc(Cl)cc1C1CN1 | false | CC1CC(C)C(C2CC2)C1 | c1c[nH]c(C2CN2)c1 | 156.616 | 41.1667 | 1.3228 | 2 | 1 | 19 | 26.87 |
CC1(CO1)C1=NNC(=N)S1 | CC1(c2n[nH]c(=N)s2)CO1 | false | CC1CCC(C2(C)CC2)C1 | N=c1[nH]nc(C2CO2)s1 | 157.198 | 35.6234 | 0.19607 | 4 | 2 | 17 | 65.06 |
OC(CS(=O)(=O)C=O)C#C | C#CC(O)CS(=O)(=O)C=O | false | CCC(C)CC(C)(C)CC | 162.166 | 35.3771 | -1.4145 | 4 | 1 | 16 | 71.44 | |
CC1(C)CC2OC1S2(=O)=O | CC1(C)CC2OC1S2(=O)=O | true | CC1(C)CC2CC1C2(C)C | O=S1(=O)C2CCC1O2 | 162.21 | 35.9788 | 0.5135 | 3 | 0 | 20 | 43.37 |
NC1(COC1)C1=NSC=N1 | NC1(c2ncsn2)COC1 | false | CC1(C2CCCC2)CCC1 | c1nc(C2COC2)ns1 | 157.198 | 36.5934 | -0.2777 | 5 | 1 | 17 | 61.03 |
CC1=CC(CN)=C(S1)C=C | C=Cc1sc(C)cc1CN | false | CCC1CC(C)CC1CC | c1ccsc1 | 153.25 | 47.0384 | 2.15822 | 2 | 1 | 21 | 26.02 |
NN1C(=O)SN=C1CC=C | C=CCc1nsc(=O)n1N | false | CCCC1CCC(C)C1C | O=c1[nH]cns1 | 157.198 | 40.4254 | -0.2529 | 5 | 1 | 17 | 60.91 |
CC12CNCC1NC(=S)N2 | CC12CNCC1NC(=S)N2 | true | CC1CC2CCCC2(C)C1 | S=C1NC2CNCC2N1 | 157.242 | 43.9321 | -0.8054 | 2 | 3 | 21 | 36.09 |
C=CS(=O)(=O)NC(=N)C#N | C=CS(=O)(=O)NC(=N)C#N | true | CCC(C)CC(C)(C)CC | 159.17 | 35.5922 | -0.44985 | 4 | 2 | 15 | 93.81 | |
C=C1CNC(=S)NN1C=O | C=C1CNC(=S)NN1C=O | true | CCC1CC(C)CCC1C | C=C1CNC(=S)NN1 | 157.198 | 40.7794 | -0.6488 | 2 | 2 | 17 | 44.37 |
O=S1(=O)NCC1NCC#C | C#CCNC1CNS1(=O)=O | false | CCCCC1CCC1(C)C | O=S1(=O)CCN1 | 160.198 | 37.5462 | -1.5317 | 3 | 2 | 18 | 58.2 |
C#CC1C=CC2=CSC=C12 | C#CC1C=Cc2cscc21 | false | CCC1CCC2CCCC12 | C1=Cc2cscc2C1 | 146.214 | 44.927 | 2.4917 | 1 | 0 | 16 | 0 |
CC(CO)=CC1=NC=CS1 | CC(=Cc1nccs1)CO | false | CCC(C)CC1CCCC1 | c1cscn1 | 155.222 | 42.8508 | 1.5387 | 3 | 1 | 19 | 33.12 |
C=C1CS(=O)(=O)NC1C#N | C=C1CS(=O)(=O)NC1C#N | true | CCC1CC(C)(C)CC1C | C=C1CNS(=O)(=O)C1 | 158.182 | 35.4635 | -0.63222 | 3 | 1 | 16 | 69.96 |
CC1=NNC(S1)=NC1CC1 | Cc1n[nH]c(=NC2CC2)s1 | false | CC1CCC(CC2CC2)C1 | c1n[nH]c(=NC2CC2)s1 | 155.226 | 39.7867 | 0.84272 | 3 | 1 | 19 | 41.04 |
O=CCC1=CSN=C1C#C | C#Cc1nscc1CC=O | false | CCCC1CCCC1CC | c1cnsc1 | 151.19 | 39.817 | 0.8658 | 3 | 0 | 15 | 29.96 |
CS(=O)(=O)CN1CC1CO | CS(=O)(=O)CN1CC1CO | true | CCC1CC1CC(C)(C)C | C1CN1 | 165.214 | 37.2906 | -1.335 | 4 | 1 | 21 | 57.38 |
CC1NC1S(=O)(=O)N1CC1 | CC1NC1S(=O)(=O)N1CC1 | true | CC1CC1C(C)(C)C1CC1 | O=S(=O)(C1CN1)N1CC1 | 162.214 | 36.8785 | -1.0504 | 3 | 1 | 20 | 59.09 |
CC1NC2=CSN=C2C=C1 | CC1C=Cc2nscc2N1 | false | CC1CCC2CCCC2C1 | C1=Cc2nscc2NC1 | 152.222 | 44.2327 | 1.9703 | 3 | 1 | 18 | 24.92 |
CCC(CC=O)S(C)(=O)=O | CCC(CC=O)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 164.226 | 39.6038 | 0.3986 | 3 | 0 | 22 | 51.21 | |
CN1CC=CNC(=S)N1C | CN1CC=CNC(=S)N1C | true | CC1CCCCC(C)C1C | S=C1NC=CCNN1 | 157.242 | 45.2667 | 0.1668 | 2 | 1 | 21 | 18.51 |
CCC1=CSC=C1NC=O | CCc1cscc1NC=O | false | CCCC1CCCC1CC | c1ccsc1 | 155.222 | 43.3837 | 1.8788 | 2 | 1 | 19 | 29.1 |
O=CCCCS(=O)(=O)C=O | O=CCCCS(=O)(=O)C=O | true | CCCCCC(C)(C)CC | 164.182 | 35.8353 | -0.4295 | 4 | 0 | 18 | 68.28 | |
COCCN1CCNC1=S | COCCN1CCNC1=S | true | CCCCC1CCCC1C | S=C1NCCN1 | 160.242 | 44.0497 | -0.1771 | 2 | 1 | 22 | 24.5 |
NCC1NCC1S(N)(=O)=O | NCC1NCC1S(N)(=O)=O | true | CCC1CCC1C(C)(C)C | C1CNC1 | 165.218 | 37.7403 | -2.426 | 4 | 3 | 21 | 98.21 |
CN1NS(=O)(=O)CC1(C)C | CN1NS(=O)(=O)CC1(C)C | true | CC1CC(C)(C)CC1(C)C | O=S1(=O)CCNN1 | 164.23 | 38.7645 | -0.4552 | 3 | 1 | 22 | 49.41 |
ON1C(=S)NCC11CCC1 | ON1C(=S)NCC12CCC2 | false | CC1CCC2(CCC2)C1C | S=C1NCC2(CCC2)N1 | 158.226 | 40.8082 | 0.4884 | 2 | 2 | 20 | 35.5 |
O=S1(=O)CC2C3CC3NN12 | O=S1(=O)CC2C3CC3NN21 | false | CC1(C)CC2C3CC3CC21 | O=S1(=O)CC2C3CC3NN21 | 160.198 | 34.4445 | -1.0929 | 3 | 1 | 18 | 49.41 |
OC1=C(CC#C)C(=O)NS1 | C#CCc1c(O)s[nH]c1=O | false | CCCC1C(C)CCC1C | O=c1ccs[nH]1 | 155.178 | 39.1415 | 0.3177 | 3 | 2 | 15 | 53.09 |
CC(C#C)S(=O)(=O)CCO | C#CC(C)S(=O)(=O)CCO | false | CCCC(C)(C)C(C)CC | 162.21 | 39.1676 | -0.5848 | 3 | 1 | 20 | 54.37 | |
CC1=NN2C=C(N)SC2=C1 | Cc1cc2sc(N)cn2n1 | false | CC1CC2CC(C)CC2C1 | c1cc2sccn2n1 | 153.21 | 42.2184 | 1.28642 | 4 | 1 | 17 | 43.32 |
CC(=C)N1NCCNC1=S | C=C(C)N1NCCNC1=S | false | CC(C)C1CCCCC1C | S=C1NCCNN1 | 157.242 | 45.2564 | 0.2147 | 2 | 2 | 21 | 27.3 |
CC(=C)OS(=O)(=O)C1CC1 | C=C(C)OS(=O)(=O)C1CC1 | false | CC(C)CC(C)(C)C1CC1 | C1CC1 | 162.21 | 37.8408 | 1.0288 | 3 | 0 | 20 | 43.37 |
CC1=C(C=C)N=C(S1)C=O | C=Cc1nc(C=O)sc1C | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 153.206 | 42.3295 | 1.90702 | 3 | 0 | 17 | 29.96 |
CCC(=O)N1C=C(Cl)C=N1 | CCC(=O)n1cc(Cl)cn1 | false | CCC(C)C1CCC(C)C1 | c1cn[nH]c1 | 158.588 | 38.1545 | 1.5867 | 3 | 0 | 17 | 34.89 |
CNC(C1CO1)S(C)(=O)=O | CNC(C1CO1)S(C)(=O)=O | true | CCC(C1CC1)C(C)(C)C | C1CO1 | 165.214 | 37.4315 | -1.0247 | 4 | 1 | 21 | 58.7 |
ClC1=CNC(CC#C)=C1Cl | C#CCc1[nH]cc(Cl)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 174.03 | 43.3497 | 2.4972 | 0 | 1 | 15 | 15.79 |
COCCC1=C(C)SN=N1 | COCCc1nnsc1C | false | CCCCC1CCCC1C | c1csnn1 | 158.226 | 40.226 | 1.03542 | 4 | 0 | 20 | 35.01 |
N=C1NC(=O)C2=CSN=C12 | N=C1NC(=O)c2csnc21 | false | CC1CC(C)C2CCCC12 | N=C1NC(=O)c2csnc21 | 153.166 | 36.4089 | 0.21187 | 4 | 2 | 13 | 65.84 |
CNN=CC1=C(C)SN=C1 | CNN=Cc1cnsc1C | false | CCCCC1CCCC1C | c1cnsc1 | 155.226 | 43.5047 | 1.00482 | 4 | 1 | 19 | 37.28 |
CCOC1=NC(=CS1)C#C | C#Cc1csc(OCC)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 153.206 | 41.218 | 1.5231 | 3 | 0 | 17 | 22.12 |
CC(=CC=C)C1=NN=CS1 | C=CC=C(C)c1nncs1 | false | CCCC(C)C1CCCC1 | c1nncs1 | 152.222 | 43.757 | 2.1274 | 3 | 0 | 18 | 25.78 |
N=C1NC(OCC#C)=CS1 | C#CCOc1csc(=N)[nH]1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 154.194 | 38.8524 | 0.56767 | 3 | 2 | 16 | 48.87 |
NC1=NOC(C2CN2)=C1Cl | Nc1noc(C2CN2)c1Cl | false | CC1CCC(C2CC2)C1C | c1cc(C2CN2)on1 | 159.576 | 36.6691 | 0.5545 | 4 | 2 | 16 | 73.99 |
ClC1=CC(OC=C1)=NN=C | C=NN=c1cc(Cl)cco1 | false | CCCC1CCCC(C)C1 | N=c1cccco1 | 156.572 | 38.83 | 1.4493 | 3 | 0 | 15 | 37.86 |
CC(O)C1(CO1)S(C)(=O)=O | CC(O)C1(S(C)(=O)=O)CO1 | false | CC(C)C1(C(C)(C)C)CC1 | C1CO1 | 166.198 | 35.2076 | -0.8617 | 4 | 1 | 20 | 66.9 |
O=S(=O)(OC1COC1)C#C | C#CS(=O)(=O)OC1COC1 | false | CCC(C)(C)CC1CCC1 | C1COC1 | 162.166 | 33.4448 | -0.6777 | 4 | 0 | 16 | 52.6 |
CC1=CSC2=C1OCC2O | Cc1csc2c1OCC2O | false | CC1CCC2C(C)CCC12 | c1cc2c(s1)CCO2 | 156.206 | 39.5108 | 1.48232 | 3 | 1 | 18 | 29.46 |
ON1C=NS(=O)(=O)CC1=C | C=C1CS(=O)(=O)N=CN1O | false | CC1CCC(C)(C)CC1C | C=C1CS(=O)(=O)N=CN1 | 162.17 | 35.0443 | -0.437 | 4 | 1 | 16 | 69.97 |
CNC1=C(N=CS1)C(C)=C | C=C(C)c1ncsc1NC | false | CCC1CCCC1C(C)C | c1cscn1 | 154.238 | 46.3687 | 2.2179 | 3 | 1 | 20 | 24.92 |
C1OC=COC2=NSC=C12 | C1=COc2nscc2CO1 | false | C1CCC2CCCC2CC1 | C1=COc2nscc2CO1 | 155.178 | 36.671 | 1.5233 | 4 | 0 | 15 | 31.35 |
OCS(=O)(=O)NCC1CC1 | O=S(=O)(CO)NCC1CC1 | false | CCC(C)(C)CCC1CC1 | C1CC1 | 165.214 | 36.7323 | -0.7344 | 3 | 2 | 21 | 66.4 |
CN1SN=C(CC=C)C1=N | C=CCc1nsn(C)c1=N | false | CCCC1CCC(C)C1C | N=c1cns[nH]1 | 155.226 | 40.8407 | 0.68957 | 4 | 1 | 19 | 41.67 |
CC1=CSC2=C1C=NOC2 | Cc1csc2c1C=NOC2 | false | CC1CCC2CCCCC12 | C1=NOCc2sccc21 | 153.206 | 41.439 | 1.92062 | 3 | 0 | 17 | 21.59 |
C1C2OCC3=NSN=C3C12 | C1OC2CC2c2nsnc21 | false | C1CC2CCC3CC3C2C1 | C1OC2CC2c2nsnc21 | 154.194 | 35.844 | 0.9242 | 4 | 0 | 16 | 35.01 |
CCC1(CNC(=S)N1)C#C | C#CC1(CC)CNC(=S)N1 | false | CCC1(CC)CCC(C)C1 | S=C1NCCN1 | 154.238 | 45.5914 | 0.2461 | 1 | 2 | 20 | 24.06 |
CS(=O)(=O)C12CC1C=CC2 | CS(=O)(=O)C12CC=CC1C2 | false | CC(C)(C)C12CCCC1C2 | C1=CC2CC2C1 | 158.222 | 39.4388 | 0.7496 | 2 | 0 | 20 | 34.14 |
CN=C(N)C(C)S(N)(=O)=O | CN=C(N)C(C)S(N)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 165.218 | 40.1156 | -1.3496 | 3 | 2 | 21 | 98.54 | |
CCC1=C2OC(=O)C2=CS1 | CCc1scc2c1OC2=O | false | CCC1CCC2C(C)CC12 | O=C1Oc2cscc21 | 154.19 | 38.6555 | 1.8431 | 3 | 0 | 16 | 26.3 |
CC1=NCCNS(=O)(=O)N1 | CC1=NCCNS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)NC=NCCN1 | 163.202 | 38.0342 | -1.1576 | 3 | 2 | 19 | 70.56 |
S=C1NN=CC(CC#N)N1 | N#CCC1C=NNC(=S)N1 | false | CCCC1CCCC(C)C1 | S=C1NCC=NN1 | 154.198 | 41.3794 | -0.26782 | 3 | 2 | 16 | 60.21 |
CC(N)C1C(C)NS1(=O)=O | CC(N)C1C(C)NS1(=O)=O | true | CC(C)C1C(C)CC1(C)C | O=S1(=O)CCN1 | 164.23 | 38.9549 | -0.9763 | 3 | 2 | 22 | 72.19 |
C#CC1OCC2=CSN=C12 | C#CC1OCc2csnc21 | false | CCC1CCC2CCCC12 | c1snc2c1COC2 | 151.19 | 38.477 | 1.3476 | 3 | 0 | 15 | 22.12 |
NS(=O)(=O)C(O)CC1CN1 | NS(=O)(=O)C(O)CC1CN1 | true | CC(CC1CC1)C(C)(C)C | C1CN1 | 166.202 | 35.5217 | -2.0448 | 4 | 3 | 20 | 102.33 |
CC1=CC(C2CO2)=C(C)S1 | Cc1cc(C2CO2)c(C)s1 | false | CC1CC(C)C(C2CC2)C1 | c1cc(C2CO2)cs1 | 154.234 | 42.486 | 2.43624 | 2 | 0 | 20 | 12.53 |
CC1=CC=C2SC(N)=CN12 | Cc1ccc2sc(N)cn12 | false | CC1CC2CCC(C)C2C1 | c1cc2sccn2c1 | 152.222 | 44.4234 | 1.89142 | 3 | 1 | 18 | 30.43 |
O=S1(=O)CCC(=CN1)C#N | N#CC1=CNS(=O)(=O)CC1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)CCC=CN1 | 158.182 | 35.2355 | -0.28302 | 3 | 1 | 16 | 69.96 |
OC1=CN=CC2=C1N=NS2 | Oc1cncc2snnc12 | false | CC1CCCC2CCCC12 | c1cc2nnsc2cn1 | 153.166 | 36.8748 | 0.7919 | 5 | 1 | 13 | 58.9 |
CCN1SN=C(CC)C1=N | CCc1nsn(CC)c1=N | false | CCC1CCC(CC)C1C | N=c1cns[nH]1 | 157.242 | 41.0107 | 1.00637 | 4 | 1 | 21 | 41.67 |
CC(O)CC1=NSC(O)=C1 | CC(O)Cc1cc(O)sn1 | false | CC(C)CC1CCC(C)C1 | c1cnsc1 | 159.21 | 39.1636 | 0.772 | 4 | 2 | 19 | 53.35 |
CC#CCNC1=NSC=N1 | CC#CCNc1ncsn1 | false | CCCCCC1CCCC1 | c1ncsn1 | 153.21 | 41.8487 | 0.9733 | 4 | 1 | 17 | 37.81 |
NC1=NN=C(S1)C1CC1O | Nc1nnc(C2CC2O)s1 | false | CC1CCC(C2CC2C)C1 | c1nnc(C2CC2)s1 | 157.198 | 37.6862 | -0.0315 | 5 | 2 | 17 | 72.03 |
CCC(C)CCS(O)(=O)=O | CCC(C)CCS(=O)(=O)O | false | CCC(C)CCC(C)(C)C | 166.242 | 40.4876 | 1.3104 | 2 | 1 | 24 | 54.37 | |
CNC1=C(Cl)C(CN)=CN1 | CNc1[nH]cc(CN)c1Cl | false | CCC1CCC(CC)C1C | c1cc[nH]c1 | 159.62 | 43.2408 | 1.1685 | 2 | 3 | 20 | 53.84 |
CCN1C=CC2=C1SC=N2 | CCn1ccc2ncsc21 | false | CCC1CCC2CCCC12 | c1cc2ncsc2[nH]1 | 152.222 | 43.284 | 2.1177 | 3 | 0 | 18 | 17.82 |
CNN1CC(C)(C)S1(=O)=O | CNN1CC(C)(C)S1(=O)=O | true | CCC1CC(C)(C)C1(C)C | O=S1(=O)CCN1 | 164.23 | 38.7645 | -0.4552 | 3 | 1 | 22 | 49.41 |
CNCC1=C(C=CS1)C#C | C#Cc1ccsc1CNC | false | CCCC1CCCC1CC | c1ccsc1 | 151.234 | 45.0177 | 1.4488 | 2 | 1 | 19 | 12.03 |
NN(C1CC1)C(=S)NC=O | NN(C(=S)NC=O)C1CC1 | false | CCCC(C)C(C)C1CC1 | C1CC1 | 159.214 | 40.8461 | -0.6446 | 3 | 2 | 19 | 58.36 |
CNC1=C(SC=C1O)C#N | CNc1c(O)csc1C#N | false | CCC1CCC(C)C1CC | c1ccsc1 | 154.194 | 40.2455 | 1.36708 | 4 | 2 | 16 | 56.05 |
CC1C(O)C1(C)S(O)(=O)=O | CC1C(O)C1(C)S(=O)(=O)O | false | CC1C(C)C1(C)C(C)(C)C | C1CC1 | 166.198 | 35.1244 | -0.3565 | 3 | 2 | 20 | 74.6 |
NS(=O)(=O)CCC(=C)C=C | C=CC(=C)CCS(N)(=O)=O | false | CCC(C)CCC(C)(C)C | 161.226 | 41.9282 | 0.4072 | 2 | 1 | 21 | 60.16 | |
COCC1N(C)CS1(=O)=O | COCC1N(C)CS1(=O)=O | true | CCCC1C(C)CC1(C)C | O=S1(=O)CNC1 | 165.214 | 37.2138 | -0.7234 | 4 | 0 | 21 | 46.61 |
CNC1=NC(NC)=C(O)S1 | CNc1nc(NC)c(O)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 159.214 | 42.8722 | 0.9321 | 5 | 3 | 19 | 57.18 |
CC1(CO)NC(=S)NC=C1 | CC1(CO)C=CNC(=S)N1 | false | CCC1(C)CCCC(C)C1 | S=C1NC=CCN1 | 158.226 | 43.5002 | -0.2712 | 2 | 3 | 20 | 44.29 |
CCN(C)N1SN=CC1=O | CCN(C)n1sncc1=O | false | CCC(C)C1CCCC1C | O=c1cns[nH]1 | 159.214 | 41.056 | -0.1075 | 5 | 0 | 19 | 38.13 |
OCC1C2CNS(=O)(=O)N12 | O=S1(=O)NCC2C(CO)N21 | false | CCC1C2CCC(C)(C)C12 | O=S1(=O)NCC2CN21 | 164.186 | 33.4233 | -2.1205 | 3 | 2 | 18 | 69.41 |
CC(C)S(=O)(=O)C#CC=O | CC(C)S(=O)(=O)C#CC=O | true | CCCCC(C)(C)C(C)C | 160.194 | 37.8958 | -0.0306 | 3 | 0 | 18 | 51.21 | |
NC(=S)N1OC2CC2C=C1 | NC(=S)N1C=CC2CC2O1 | false | CC(C)C1CCC2CC2C1 | C1=CC2CC2ON1 | 156.21 | 40.7444 | 0.3794 | 2 | 1 | 18 | 38.49 |
CC1N2C(=S)NC(=N)C12C | CC1N2C(=S)NC(=N)C12C | true | CC1CC(C)C2(C)C(C)C12 | N=C1NC(=S)N2CC12 | 155.226 | 43.1664 | 0.31457 | 2 | 2 | 19 | 38.89 |
CC1CC1C(=O)S(C)(=O)=O | CC1CC1C(=O)S(C)(=O)=O | true | CC1CC1C(C)C(C)(C)C | C1CC1 | 162.21 | 37.1218 | 0.2136 | 3 | 0 | 20 | 51.21 |
CC12C(O)C1COS2(=O)=O | CC12C(O)C1COS2(=O)=O | true | CC1C2CCC(C)(C)C12C | O=S1(=O)OCC2CC21 | 164.182 | 32.7736 | -0.9042 | 4 | 1 | 18 | 63.6 |
CNC1=CSC(=N1)C(C)O | CNc1csc(C(C)O)n1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 158.226 | 42.2945 | 1.2381 | 4 | 2 | 20 | 45.15 |
CC1(C)C=CS(=O)(=O)N1O | CC1(C)C=CS(=O)(=O)N1O | true | CC1C(C)(C)CCC1(C)C | O=S1(=O)C=CCN1 | 163.198 | 35.7643 | 0.3133 | 3 | 1 | 19 | 57.61 |
OCCC(O)C1=CSC=N1 | OCCC(O)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 159.21 | 38.7766 | 0.5589 | 4 | 2 | 19 | 53.35 |
COCC1CNC(=S)NN1 | COCC1CNC(=S)NN1 | true | CCCC1CCC(C)CC1 | S=C1NCCNN1 | 161.23 | 42.5361 | -1.0163 | 3 | 3 | 21 | 45.32 |
CC(C)(NS(N)(=O)=O)C=O | CC(C)(C=O)NS(N)(=O)=O | false | CCC(C)(C)CC(C)(C)C | 166.202 | 36.3859 | -1.243 | 3 | 2 | 20 | 89.26 | |
CC(=O)CS(=O)(=O)CC#N | CC(=O)CS(=O)(=O)CC#N | true | CCCC(C)(C)CC(C)C | 161.182 | 34.9478 | -0.48622 | 4 | 0 | 17 | 75 | |
CC=C(C=C)C1=CSN=C1 | C=CC(=CC)c1cnsc1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 151.234 | 45.962 | 2.7324 | 2 | 0 | 19 | 12.89 |
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