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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1=C(NCC=O)SC=C1 | Nc1ccsc1NCC=O | false | CCCCC1CCCC1C | c1ccsc1 | 156.21 | 43.2851 | 0.9411 | 4 | 2 | 18 | 55.12 |
CC(CNC(N)=S)=CCO | CC(=CCO)CNC(N)=S | false | CCCC(C)CCC(C)C | 160.242 | 45.6309 | -0.2418 | 2 | 3 | 22 | 58.28 | |
O=C1NC=C(CN2CC2)S1 | O=c1[nH]cc(CN2CC2)s1 | false | CC1CCC(CC2CC2)C1 | O=c1[nH]cc(CN2CC2)s1 | 156.21 | 40.2167 | 0.252 | 3 | 1 | 18 | 35.87 |
CN1C(=N)C2NC2S1(=O)=O | CN1C(=N)C2NC2S1(=O)=O | true | CC1C2CC2C(C)(C)C1C | N=C1NS(=O)(=O)C2NC12 | 161.186 | 35.1212 | -1.46323 | 4 | 2 | 17 | 83.17 |
NC1=NNC2=C1C(O)=CS2 | Nc1n[nH]c2scc(O)c12 | false | CC1CCC2CCC(C)C12 | c1cc2cn[nH]c2s1 | 155.182 | 40.0479 | 0.9122 | 4 | 3 | 15 | 74.93 |
CC1NNS(=O)(=O)C1(C)O | CC1NNS(=O)(=O)C1(C)O | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)CCNN1 | 166.202 | 35.277 | -1.479 | 4 | 3 | 20 | 78.43 |
NC1=CSC(CC#N)=C1Cl | N#CCc1scc(N)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 172.64 | 43.0584 | 2.04978 | 3 | 1 | 15 | 49.81 |
NN=C1NC2=C(OCC2)S1 | NN=c1[nH]c2c(s1)OCC2 | false | CCC1CC2CCCC2C1 | N=c1[nH]c2c(s1)OCC2 | 157.198 | 37.6191 | -0.2145 | 4 | 2 | 17 | 63.4 |
CCC1=CS(=O)(=O)C2OC12 | CCC1=CS(=O)(=O)C2OC12 | true | CCC1CC(C)(C)C2CC12 | O=S1(=O)C=CC2OC21 | 160.194 | 35.9548 | 0.4336 | 3 | 0 | 18 | 46.67 |
CC1CC2CNS(=O)(=O)C12 | CC1CC2CNS(=O)(=O)C12 | true | CC1CC2CCC(C)(C)C12 | O=S1(=O)NCC2CCC21 | 161.226 | 37.9815 | -0.056 | 2 | 1 | 21 | 46.17 |
C(NC1=NSC=C1)C1CC1 | c1cc(NCC2CC2)ns1 | false | C1CCC(CCC2CC2)C1 | c1cc(NCC2CC2)ns1 | 154.238 | 43.3277 | 1.965 | 3 | 1 | 20 | 24.92 |
CC#CC1=C(C)NSC1=O | CC#Cc1c(C)[nH]sc1=O | false | CCCC1C(C)CCC1C | O=c1cc[nH]s1 | 153.206 | 42.2287 | 1.11622 | 2 | 1 | 17 | 32.86 |
C1CC=CC2=C(N1)N=CS2 | C1=Cc2scnc2NCC1 | false | C1CCC2CCCC2CC1 | C1=Cc2scnc2NCC1 | 152.222 | 44.2547 | 1.9719 | 3 | 1 | 18 | 24.92 |
CC1=NSC2=C1C=C(O)S2 | Cc1nsc2sc(O)cc12 | false | CC1CC2CCC(C)C2C1 | c1cc2cnsc2s1 | 171.246 | 43.8988 | 2.37182 | 4 | 1 | 15 | 33.12 |
CC1=CN(O)SC1=NN=C | C=NN=c1sn(O)cc1C | false | CCCC1CC(C)CC1C | N=c1cc[nH]s1 | 157.198 | 39.3425 | 0.61162 | 5 | 1 | 17 | 49.88 |
CC12CC1C1=NSN=C1N2 | CC12CC1c1nsnc1N2 | false | CC12CC3CCCC3C1C2 | C1C2Nc3nsnc3C12 | 153.21 | 39.2947 | 1.2096 | 4 | 1 | 17 | 37.81 |
CN1SC2=NC(C)=NC2=C1 | Cc1nc2cn(C)sc-2n1 | false | CC1CC2CC(C)CC2C1 | c1nc2c[nH]sc-2n1 | 153.21 | 40.239 | 1.28982 | 4 | 0 | 17 | 30.71 |
NC1=C(O)SC(C#C)=C1Cl | C#Cc1sc(O)c(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 173.624 | 43.3412 | 1.6706 | 3 | 2 | 14 | 46.25 |
O=C1NC2=C(CNCC2)S1 | O=c1[nH]c2c(s1)CNCC2 | false | CC1CC2CCCCC2C1 | O=c1[nH]c2c(s1)CNCC2 | 156.21 | 40.3504 | 0.0821 | 3 | 2 | 18 | 44.89 |
NC(=S)N1NC2CC1C2O | NC(=S)N1NC2CC1C2O | true | CC(C)C1CC2CC1C2C | C1C2CC1NN2 | 159.214 | 39.9599 | -1.448 | 3 | 3 | 19 | 61.52 |
NCCNS(=O)(=O)NC=C | C=CNS(=O)(=O)NCCN | false | CCCCC(C)(C)CCC | 165.218 | 39.3096 | -1.4874 | 3 | 3 | 21 | 84.22 | |
CC1=CCCS(=O)(=O)N1N | CC1=CCCS(=O)(=O)N1N | true | CC1CCCC(C)(C)C1C | O=S1(=O)CCC=CN1 | 162.214 | 38.1872 | -0.2006 | 3 | 1 | 20 | 63.4 |
CNC1=NC=C(O)C=C1Cl | CNc1ncc(O)cc1Cl | false | CCC1CCC(C)CC1C | c1ccncc1 | 158.588 | 40.4585 | 1.4823 | 3 | 2 | 17 | 45.15 |
NC(=S)NNCC#CCO | NC(=S)NNCC#CCO | true | CCCCCCCC(C)C | 159.214 | 42.7856 | -1.6801 | 3 | 4 | 19 | 70.31 | |
OCC1=C(N=NS1)N1CC1 | OCc1snnc1N1CC1 | false | CCC1CCCC1C1CC1 | c1snnc1N1CC1 | 157.198 | 38.0448 | -0.1496 | 5 | 1 | 17 | 49.02 |
ClC1=CC2=C(CN2)NC1=O | O=c1[nH]c2c(cc1Cl)NC2 | false | CC1CC2CCC2CC1C | O=c1ccc2c([nH]1)CN2 | 156.572 | 39.3994 | 0.9538 | 2 | 2 | 15 | 44.89 |
CC(C)C1=C(C)SC(=O)N1 | Cc1sc(=O)[nH]c1C(C)C | false | CC1CC(C)C(C(C)C)C1 | O=c1[nH]ccs1 | 157.238 | 43.7657 | 1.86822 | 2 | 1 | 21 | 32.86 |
NC(=S)NC1CCCC1=O | NC(=S)NC1CCCC1=O | true | CC(C)CC1CCCC1C | O=C1CCCC1 | 158.226 | 42.5671 | -0.0588 | 2 | 2 | 20 | 55.12 |
NC1=CC=C(S1)C1(N)CC1 | Nc1ccc(C2(N)CC2)s1 | false | CC1CCC(C2(C)CC2)C1 | c1csc(C2CC2)c1 | 154.238 | 43.8308 | 1.2781 | 3 | 2 | 20 | 52.04 |
CN=C1C=C(Cl)C=NN1C | CN=c1cc(Cl)cnn1C | false | CCC1CC(C)CCC1C | N=c1cccn[nH]1 | 157.604 | 39.705 | 0.604 | 3 | 0 | 18 | 30.18 |
N=CNS(=O)(=O)OC1CC1 | N=CNS(=O)(=O)OC1CC1 | true | CCCC(C)(C)CC1CC1 | C1CC1 | 164.186 | 34.9462 | -0.39313 | 4 | 2 | 18 | 79.25 |
OS(=O)(=O)C1CCN=CN1 | O=S(=O)(O)C1CCN=CN1 | false | CC(C)(C)C1CCCCC1 | C1=NCCCN1 | 164.186 | 36.4483 | -0.7781 | 4 | 2 | 18 | 78.76 |
C1CN1N=CC1=NC=CS1 | C(=NN1CC1)c1nccs1 | false | C1CCC(CCC2CC2)C1 | C(=NN1CC1)c1nccs1 | 153.21 | 41.281 | 0.7926 | 4 | 0 | 17 | 28.26 |
C#CC1=NSC2=C1SC=N2 | C#Cc1nsc2ncsc12 | false | CCC1CCC2CCCC12 | c1nc2sncc2s1 | 166.23 | 43.227 | 1.7341 | 4 | 0 | 12 | 25.78 |
CC1N=CNS(=O)(=O)C1C | CC1N=CNS(=O)(=O)C1C | true | CC1CCCC(C)(C)C1C | O=S1(=O)CCN=CN1 | 162.214 | 39.4715 | -0.2753 | 3 | 1 | 20 | 58.53 |
CC1OS(=O)(=O)C1C(C)=O | CC(=O)C1C(C)OS1(=O)=O | false | CC(C)C1C(C)CC1(C)C | O=S1(=O)CCO1 | 164.182 | 33.9358 | -0.3075 | 4 | 0 | 18 | 60.44 |
OC1C(C=C)C(O)S1(=O)=O | C=CC1C(O)S(=O)(=O)C1O | false | CCC1C(C)C(C)(C)C1C | O=S1(=O)CCC1 | 164.182 | 34.6204 | -1.1462 | 4 | 2 | 18 | 74.6 |
NN1C=C(Cl)C=C1[N+]([O-])=O | Nn1cc(Cl)cc1[N+](=O)[O-] | false | CC1CC(C)C(C(C)C)C1 | c1cc[nH]c1 | 161.548 | 36.2468 | 0.7635 | 4 | 1 | 14 | 74.09 |
C=C1COC2=CSC(=O)N12 | C=C1COc2csc(=O)n21 | false | CC1CCC2CCC(C)C12 | C=C1COc2csc(=O)n21 | 155.178 | 39.404 | 0.7729 | 4 | 0 | 15 | 31.23 |
COC(=NO)C1=CC=CS1 | COC(=NO)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 157.194 | 39.6515 | 1.5303 | 4 | 1 | 17 | 41.82 |
CC1(C)CC1ONC(N)=S | CC1(C)CC1ONC(N)=S | true | CC(C)CCC1CC1(C)C | C1CC1 | 160.242 | 43.1921 | 0.5497 | 2 | 2 | 22 | 47.28 |
ClC1=C(OC=C1)C1CCC1 | Clc1ccoc1C1CCC1 | false | CC1CCCC1C1CCC1 | c1coc(C2CCC2)c1 | 156.612 | 40.31 | 3.2005 | 1 | 0 | 19 | 13.14 |
C=C1CC=NNCS1(=O)=O | C=C1CC=NNCS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1CC=NNCS1(=O)=O | 160.198 | 39.1715 | -0.1485 | 4 | 1 | 18 | 58.53 |
OCC12OC(C=C1)S2(=O)=O | O=S1(=O)C2C=CC1(CO)O2 | false | CCC12CCC(C1)C2(C)C | O=S1(=O)C2C=CC1O2 | 162.166 | 32.7496 | -0.9841 | 4 | 1 | 16 | 63.6 |
CC#CC1=CC(CN)=CS1 | CC#Cc1cc(CN)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 151.234 | 44.7624 | 1.5782 | 2 | 1 | 19 | 26.02 |
OC1C=CCOCS1(=O)=O | O=S1(=O)COCC=CC1O | false | CC1CCCCCC1(C)C | O=S1(=O)CC=CCOC1 | 164.182 | 34.8856 | -0.7365 | 4 | 1 | 18 | 63.6 |
C=CC1CC1C1=NC=CS1 | C=CC1CC1c1nccs1 | false | CCC1CC1C1CCCC1 | c1csc(C2CC2)n1 | 151.234 | 43.159 | 2.4326 | 2 | 0 | 19 | 12.89 |
CCNCS(=O)(=O)ON=C | C=NOS(=O)(=O)CNCC | false | CCCCC(C)(C)CCC | 166.202 | 38.0975 | -0.4846 | 5 | 1 | 20 | 67.76 | |
CC1C2C3CC3C1S2(=O)=O | CC1C2C3CC3C1S2(=O)=O | true | CC1C2C3CC3C1C2(C)C | O=S1(=O)C2CC1C1CC12 | 158.222 | 37.2568 | 0.4378 | 2 | 0 | 20 | 34.14 |
CCC1=CSC(=NO)N1C | CCc1csc(=NO)n1C | false | CCC1CCC(CC)C1C | N=c1[nH]ccs1 | 158.226 | 40.0175 | 0.9389 | 4 | 1 | 20 | 37.52 |
OCC(CO)C1=CSC=N1 | OCC(CO)c1cscn1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 159.21 | 39.0266 | 0.2113 | 4 | 2 | 19 | 53.35 |
CC#CC1=CC(=O)N(N)S1 | CC#Cc1cc(=O)n(N)s1 | false | CCCC1CC(C)C(C)C1 | O=c1ccs[nH]1 | 154.194 | 41.2814 | -0.005 | 4 | 1 | 16 | 48.02 |
CC1N(CS1(=O)=O)C(C)=O | CC(=O)N1CS(=O)(=O)C1C | false | CC(C)C1CC(C)(C)C1C | O=S1(=O)CNC1 | 163.198 | 35.7688 | -0.4332 | 3 | 0 | 19 | 54.45 |
CC(C=C)C1=CC=C(N)S1 | C=CC(C)c1ccc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 153.25 | 47.3434 | 2.6198 | 2 | 1 | 21 | 26.02 |
CC1OC1S(=O)(=O)CC=O | CC1OC1S(=O)(=O)CC=O | true | CCCC(C)(C)C1CC1C | C1CO1 | 164.182 | 34.1858 | -0.6551 | 4 | 0 | 18 | 63.74 |
OC=C1CNC2=NSC=C12 | OC=C1CNc2nscc21 | false | CCC1CCC2CCCC12 | C=C1CNc2nscc21 | 154.194 | 41.2095 | 1.4675 | 4 | 2 | 16 | 45.15 |
O=S1(=O)OC2CCC=C2O1 | O=S1(=O)OC2=CCCC2O1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)OC2=CCCC2O1 | 162.166 | 32.1948 | 0.3243 | 4 | 0 | 16 | 52.6 |
CC(=O)CC=CNC(N)=S | CC(=O)CC=CNC(N)=S | true | CC(C)CCCCC(C)C | 158.226 | 44.3591 | 0.3124 | 2 | 2 | 20 | 55.12 | |
CC=C(C=O)C1=NSC=C1 | CC=C(C=O)c1ccsn1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 153.206 | 41.829 | 1.7453 | 3 | 0 | 17 | 29.96 |
O=C(CC1=CN=CS1)C#C | C#CC(=O)Cc1cncs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 151.19 | 39.658 | 0.8879 | 3 | 0 | 15 | 29.96 |
CC1NC2=NSN=C2C1O | CC1Nc2nsnc2C1O | false | CC1CC2CCCC2C1C | C1Cc2nsnc2N1 | 157.198 | 37.9535 | 0.3855 | 5 | 2 | 17 | 58.04 |
CNC1=CC(N)=C(CN)S1 | CNc1cc(N)c(CN)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 157.242 | 46.1695 | 0.8307 | 4 | 3 | 21 | 64.07 |
CCC1(CC1)N(O)C(N)=S | CCC1(N(O)C(N)=S)CC1 | false | CCC1(C(C)C(C)C)CC1 | C1CC1 | 160.242 | 42.6669 | 0.8638 | 2 | 2 | 22 | 49.49 |
OC1C=CC2CC2S1(=O)=O | O=S1(=O)C(O)C=CC2CC21 | false | CC1CCC2CC2C1(C)C | O=S1(=O)CC=CC2CC21 | 160.194 | 35.9616 | -0.3221 | 3 | 1 | 18 | 54.37 |
C=CCC1CCNC(=S)N1 | C=CCC1CCNC(=S)N1 | true | CCCC1CCCC(C)C1 | S=C1NCCCN1 | 156.254 | 46.9554 | 0.7989 | 1 | 2 | 22 | 24.06 |
CC(C)(N)S(=O)(=O)NC=C | C=CNS(=O)(=O)C(C)(C)N | false | CCCC(C)(C)C(C)(C)C | 164.23 | 40.5189 | -0.2559 | 3 | 2 | 22 | 72.19 | |
CN1SC(=O)C=C1OC=C | C=COc1cc(=O)sn1C | false | CCCC1CC(C)CC1C | O=c1cc[nH]s1 | 157.194 | 40.385 | 0.9691 | 4 | 0 | 17 | 31.23 |
OCS(=O)(=O)CCCC#C | C#CCCCS(=O)(=O)CO | false | CCCCCC(C)(C)CC | 162.21 | 38.9396 | -0.2356 | 3 | 1 | 20 | 54.37 | |
CC(C=O)=CC1=NSC=N1 | CC(C=O)=Cc1ncsn1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 154.194 | 39.624 | 1.1403 | 4 | 0 | 16 | 42.85 |
NN1SC(=O)C(=C1)C1CN1 | Nn1cc(C2CN2)c(=O)s1 | false | CC1CC(C)C(C2CC2)C1 | O=c1s[nH]cc1C1CN1 | 157.198 | 39.4731 | -0.7321 | 5 | 2 | 17 | 69.96 |
OC1CCN2CS(=O)(=O)C12 | O=S1(=O)CN2CCC(O)C21 | false | CC1CCC2CC(C)(C)C12 | O=S1(=O)CN2CCCC21 | 163.198 | 34.9046 | -1.235 | 4 | 1 | 19 | 57.61 |
CC(=CC=C)S(=O)(=O)C=C | C=CC=C(C)S(=O)(=O)C=C | false | CCCC(C)C(C)(C)CC | 158.222 | 43.0708 | 1.6345 | 2 | 0 | 20 | 34.14 | |
CC1=C2OC(=C)CC2=NS1 | C=C1Cc2nsc(C)c2O1 | false | CC1CC2CCC(C)C2C1 | C=C1Cc2nscc2O1 | 153.206 | 40.323 | 1.90012 | 3 | 0 | 17 | 22.12 |
CC1=C(SC=C1)C=NN=C | C=NN=Cc1sccc1C | false | CCCCC1CCCC1C | c1ccsc1 | 152.222 | 46.199 | 2.09102 | 3 | 0 | 18 | 24.72 |
CC1OCC2=C1C(C)=NS2 | Cc1nsc2c1C(C)OC2 | false | CC1CCC2CCC(C)C12 | c1nsc2c1COC2 | 155.222 | 40.055 | 2.04272 | 3 | 0 | 19 | 22.12 |
CCC(NC(N)=S)=CCN | CCC(=CCN)NC(N)=S | false | CCCC(CC)CC(C)C | 159.258 | 47.3495 | 0.0722 | 2 | 3 | 23 | 64.07 | |
CC(=C)C1=CN(O)C(=N)S1 | C=C(C)c1cn(O)c(=N)s1 | false | CC(C)C1CC(C)C(C)C1 | N=c1[nH]ccs1 | 156.21 | 40.0562 | 1.29947 | 4 | 2 | 18 | 49.01 |
OCC=C1CCS(=O)(=O)O1 | O=S1(=O)CCC(=CCO)O1 | false | CCCC1CCC(C)(C)C1 | C=C1CCS(=O)(=O)O1 | 164.182 | 34.6576 | -0.3873 | 4 | 1 | 18 | 63.6 |
CCNC(=S)N1CC(C)C1 | CCNC(=S)N1CC(C)C1 | true | CCCC(C)C1CC(C)C1 | C1CNC1 | 158.27 | 47.0117 | 0.8325 | 1 | 1 | 24 | 15.27 |
O=S1(=O)OCC2(NC12)C#C | C#CC12COS(=O)(=O)C1N2 | false | CCC12CCC(C)(C)C1C2 | O=S1(=O)OCC2NC21 | 159.166 | 33.3595 | -1.3523 | 4 | 1 | 15 | 65.31 |
OC1=CSC(=C1)C(=C)C=O | C=C(C=O)c1cc(O)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 154.19 | 41.0818 | 1.6658 | 3 | 1 | 16 | 37.3 |
O=CC1=CC=C2SC=NN12 | O=Cc1ccc2scnn12 | false | CCC1CCC2CCCC12 | c1cc2scnn2c1 | 152.178 | 38.4565 | 1.2083 | 4 | 0 | 14 | 34.37 |
CCC(C)=CS(=O)(=O)NN | CCC(C)=CS(=O)(=O)NN | true | CCC(C)CC(C)(C)CC | 164.23 | 40.2909 | 0.0933 | 3 | 2 | 22 | 72.19 | |
CC(C#N)C1=CN=C(C)S1 | Cc1ncc(C(C)C#N)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 152.222 | 40.879 | 2.0786 | 3 | 0 | 18 | 36.68 |
CCC=CC1=CC(C)=CS1 | CCC=Cc1cc(C)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 152.262 | 48.381 | 3.47972 | 1 | 0 | 22 | 0 |
CC(C=C)N=C1SNC=C1 | C=CC(C)N=c1cc[nH]s1 | false | CCC(C)CC1CCCC1 | N=c1cc[nH]s1 | 154.238 | 43.8917 | 1.5514 | 2 | 1 | 20 | 28.15 |
CC1=C(CCCO)SN=N1 | Cc1nnsc1CCCO | false | CCCCC1CCCC1C | c1csnn1 | 158.226 | 40.0528 | 0.77142 | 4 | 1 | 20 | 46.01 |
C#CCOCC1=CC=CS1 | C#CCOCc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 152.218 | 42.808 | 1.8979 | 2 | 0 | 18 | 9.23 |
CS(=O)(=O)OC(=C)C=NN | C=C(C=NN)OS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 164.186 | 37.7482 | -0.5792 | 5 | 1 | 18 | 81.75 | |
COC=CC1=NC=C(C)S1 | COC=Cc1ncc(C)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 155.222 | 42.894 | 2.06862 | 3 | 0 | 19 | 22.12 |
CN1N=COCCNC1=S | CN1N=COCCNC1=S | true | CC1CCCCCCC1C | S=C1NCCOC=NN1 | 159.214 | 42.8077 | -0.2338 | 3 | 1 | 19 | 36.86 |
CS(=O)(=O)CCNCC=O | CS(=O)(=O)CCNCC=O | true | CCCCCCC(C)(C)C | 165.214 | 38.6445 | -1.1805 | 4 | 1 | 21 | 63.24 | |
O=C1CC2COS(=O)(=O)C12 | O=C1CC2COS(=O)(=O)C12 | true | CC1CC2CCC(C)(C)C12 | O=C1CC2COS(=O)(=O)C12 | 162.166 | 31.7738 | -0.696 | 4 | 0 | 16 | 60.44 |
CC1C(=N)N(O)CS1(=O)=O | CC1C(=N)N(O)CS1(=O)=O | true | CC1CC(C)(C)C(C)C1C | N=C1CS(=O)(=O)CN1 | 164.186 | 34.601 | -0.57073 | 4 | 2 | 18 | 81.46 |
CCS(=O)(=O)C=CCNC | CCS(=O)(=O)C=CCNC | true | CCCCCC(C)(C)CC | 163.242 | 42.5275 | 0.1542 | 3 | 1 | 23 | 46.17 | |
CC1=CSN(CC=O)C1=N | Cc1csn(CC=O)c1=N | false | CCCC1CCC(C)C1C | N=c1ccs[nH]1 | 156.21 | 38.9647 | 0.53639 | 4 | 1 | 18 | 45.85 |
CC1=CCC=NNS1(=O)=O | CC1=CCC=NNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=CCC=NN1 | 160.198 | 38.9215 | 0.1991 | 3 | 1 | 18 | 58.53 |
O=C1NSC(=N1)C#CC#C | C#CC#Cc1nc(=O)[nH]s1 | false | CCCCC1CCC(C)C1 | O=c1ncs[nH]1 | 150.162 | 38.4457 | -0.1839 | 3 | 1 | 12 | 45.75 |
CNC1=CN2SC=NC2=C1 | CNc1cc2ncsn2c1 | false | CCC1CC2CCCC2C1 | c1cc2ncsn2c1 | 153.21 | 42.6157 | 1.4375 | 4 | 1 | 17 | 29.33 |
CC1=CN2SC=C(O)C2=C1 | Cc1cc2c(O)csn2c1 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsn2c1 | 153.206 | 41.6758 | 2.01482 | 3 | 1 | 17 | 24.64 |
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