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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1=C(O)SN=C1NC | CCc1c(NC)nsc1O | false | CCC1CCC(C)C1CC | c1cnsc1 | 158.226 | 42.7035 | 1.4528 | 4 | 2 | 20 | 45.15 |
CC(N)C1(CO1)S(N)(=O)=O | CC(N)C1(S(N)(=O)=O)CO1 | false | CC(C)C1(C(C)(C)C)CC1 | C1CO1 | 166.202 | 35.4396 | -1.6514 | 4 | 2 | 20 | 98.71 |
O=C1NC2=C(S1)C=CCC2 | O=c1[nH]c2c(s1)C=CCC2 | false | CC1CC2CCCCC2C1 | O=c1[nH]c2c(s1)C=CCC2 | 153.206 | 42.2947 | 1.3958 | 2 | 1 | 17 | 32.86 |
CCNC(=S)NC(C)=NO | CCNC(=S)NC(C)=NO | true | CCCC(C)CC(C)CC | 161.23 | 44.3059 | 0.278 | 3 | 3 | 21 | 56.65 | |
ClC1=C2CCN2N=CC1=O | O=c1cnn2c(c1Cl)CC2 | false | CC1CCC2CCC2C1C | O=c1cnn2c(c1)CC2 | 156.572 | 37.211 | 0.4528 | 3 | 0 | 15 | 34.89 |
CC(=O)C1CCNS1(=O)=O | CC(=O)C1CCNS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)CCCN1 | 163.198 | 36.0085 | -0.7329 | 3 | 1 | 19 | 63.24 |
OC1=C(SN=C1C#C)C#C | C#Cc1nsc(C#C)c1O | false | CCC1CCC(CC)C1C | c1cnsc1 | 149.174 | 39.6488 | 0.8113 | 3 | 1 | 13 | 33.12 |
O=C(CC#N)C1=CSN=C1 | N#CCC(=O)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 152.178 | 36.6745 | 1.23948 | 4 | 0 | 14 | 53.75 |
C1C2CN=C3SC=NN3C12 | C1=NN2C(=NCC3CC32)S1 | false | C1CC2CCC3CC3C2C1 | C1=NN2C(=NCC3CC32)S1 | 153.21 | 42.119 | 0.7366 | 4 | 0 | 17 | 27.96 |
CNCC1C(O)CS1(=O)=O | CNCC1C(O)CS1(=O)=O | true | CCCC1C(C)CC1(C)C | O=S1(=O)CCC1 | 165.214 | 37.5083 | -1.6363 | 4 | 2 | 21 | 66.4 |
CCC=CS(=O)(=O)N(C)N | CCC=CS(=O)(=O)N(C)N | true | CCCCC(C)(C)C(C)C | 164.23 | 40.3012 | 0.0454 | 3 | 1 | 22 | 63.4 | |
CCC1=CC2=C(O1)C=CS2 | CCc1cc2sccc2o1 | false | CCC1CC2CCCC2C1 | c1cc2sccc2o1 | 152.218 | 43.469 | 3.0567 | 2 | 0 | 18 | 13.14 |
CC1NCC1S(=O)(=O)C=C | C=CS(=O)(=O)C1CNC1C | false | CCC(C)(C)C1CCC1C | C1CNC1 | 161.226 | 40.3695 | -0.095 | 3 | 1 | 21 | 46.17 |
C=CC1=CCS(=O)(=O)CO1 | C=CC1=CCS(=O)(=O)CO1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)CC=COC1 | 160.194 | 38.0188 | 0.4588 | 3 | 0 | 18 | 43.37 |
C1C2CNC3=C(SN=N3)C12 | C1Nc2nnsc2C2CC12 | false | C1CC2CCC3CC3C2C1 | C1Nc2nnsc2C2CC12 | 153.21 | 39.2467 | 1.0671 | 4 | 1 | 17 | 37.81 |
CC1C2NS(=O)(=O)C(=O)C12 | CC1C2NS(=O)(=O)C(=O)C12 | true | CC1C2CC(C)(C)C(C)C12 | O=C1C2CC2NS1(=O)=O | 161.182 | 33.5045 | -0.9195 | 3 | 1 | 17 | 63.24 |
CC(=C)C(=O)CS(N)(=O)=O | C=C(C)C(=O)CS(N)(=O)=O | false | CC(C)C(C)CC(C)(C)C | 163.198 | 37.7952 | -0.5799 | 3 | 1 | 19 | 77.23 | |
CC1CNN(C=O)S1(=O)=O | CC1CNN(C=O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CCNN1 | 164.186 | 34.2875 | -1.3187 | 4 | 1 | 18 | 66.48 |
CC1CC(N1)C1=NSC=N1 | CC1CC(c2ncsn2)N1 | false | CC1CC(C2CCCC2)C1 | c1nc(C2CCN2)ns1 | 155.226 | 39.8647 | 0.961 | 4 | 1 | 19 | 37.81 |
CC(=C)C(=C)NS(C)(=O)=O | C=C(C)C(=C)NS(C)(=O)=O | false | CC(C)C(C)CC(C)(C)C | 161.226 | 41.9335 | 0.6254 | 2 | 1 | 21 | 46.17 | |
C=C(C=O)C1CNS1(=O)=O | C=C(C=O)C1CNS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CCN1 | 161.182 | 35.9145 | -0.9569 | 3 | 1 | 17 | 63.24 |
NC(=S)NC12CC1NCC2 | NC(=S)NC12CCNC1C2 | false | CC(C)CC12CCCC1C2 | C1CC2CC2N1 | 157.242 | 43.6768 | -0.676 | 2 | 3 | 21 | 50.08 |
NN=C1NC(OC=C)=CS1 | C=COc1csc(=NN)[nH]1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 157.198 | 39.2451 | 0.3729 | 4 | 2 | 17 | 63.4 |
CC1=C(SC=C1)C(=O)C#C | C#CC(=O)c1sccc1C | false | CCC(C)C1CCCC1C | c1ccsc1 | 150.202 | 42.2195 | 1.87242 | 2 | 0 | 16 | 17.07 |
CCN1C(=O)CN(C)C1=S | CCN1C(=O)CN(C)C1=S | true | CCC1C(C)CC(C)C1C | O=C1CNC(=S)N1 | 158.226 | 42.615 | 0.0652 | 2 | 0 | 20 | 23.55 |
CC#CCNS(=O)(=O)NN | CC#CCNS(=O)(=O)NN | true | CCCCCC(C)(C)CC | 163.202 | 37.6956 | -1.6926 | 3 | 3 | 19 | 84.22 | |
NC1(CC2=CSN=C12)C=C | C=CC1(N)Cc2csnc21 | false | CCC1(C)CC2CCCC21 | c1snc2c1CC2 | 152.222 | 41.8804 | 1.0392 | 3 | 1 | 18 | 38.91 |
CC(C)C=CC1=NN=NS1 | CC(C)C=Cc1nnns1 | false | CC(C)CCC1CCCC1 | c1nnns1 | 155.226 | 41.576 | 1.6023 | 4 | 0 | 19 | 38.67 |
NC1=NC2=C(S1)C=C(O)N2 | Nc1nc2[nH]c(O)cc2s1 | false | CC1CC2CC(C)CC2C1 | c1cc2scnc2[nH]1 | 155.182 | 40.0479 | 0.9122 | 4 | 3 | 15 | 74.93 |
NC1=C(O)SC=C1CC=O | Nc1c(CC=O)csc1O | false | CCCC1CCC(C)C1C | c1ccsc1 | 157.194 | 40.1642 | 0.7773 | 4 | 2 | 17 | 63.32 |
C1CC=CC2=CSC=C2O1 | C1=Cc2cscc2OCC1 | false | C1CCC2CCCC2CC1 | C1=Cc2cscc2OCC1 | 152.218 | 43.465 | 2.5438 | 2 | 0 | 18 | 9.23 |
COC(C)CS(=O)(=O)C=O | COC(C)CS(=O)(=O)C=O | true | CCC(C)CC(C)(C)CC | 166.198 | 37.0083 | -0.3737 | 4 | 0 | 20 | 60.44 | |
ON1SN=C2C(=C)CN=C12 | C=C1CN=C2C1=NSN2O | false | CC1CCC2C(C)CCC12 | C=C1CN=C2NSN=C12 | 155.182 | 40.0935 | 0.6637 | 5 | 1 | 15 | 48.19 |
O=S1(=O)NC2=CNOC2=C1 | O=S1(=O)C=C2ONC=C2N1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)C=C2ONC=C2N1 | 160.154 | 32.4422 | -0.863 | 4 | 2 | 14 | 67.43 |
CNC1=NSC(N)=C1C#N | CNc1nsc(N)c1C#N | false | CCC1CCC(C)C1CC | c1cnsc1 | 154.198 | 40.7881 | 0.63868 | 5 | 2 | 16 | 74.73 |
NC1=C2CNC(=N)C2=CS1 | N=C1NCc2c1csc2N | false | CC1CCC2C(C)CCC12 | N=C1NCc2cscc21 | 153.21 | 42.3998 | 0.75887 | 3 | 3 | 17 | 61.9 |
CCOC(=O)S(=O)(=O)CC | CCOC(=O)S(=O)(=O)CC | true | CCCC(C)C(C)(C)CC | 166.198 | 36.4828 | 0.5776 | 4 | 0 | 20 | 60.44 | |
OCC1=C(SN=C1)[N+]([O-])=O | O=[N+]([O-])c1sncc1CO | false | CCC1CCCC1C(C)C | c1cnsc1 | 160.154 | 34.6912 | 0.5436 | 5 | 1 | 14 | 76.26 |
CC=CCC1=CSC(=O)S1 | CC=CCc1csc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1sccs1 | 172.274 | 46.984 | 2.2884 | 3 | 0 | 18 | 17.07 |
CC1CNCS(=O)(=O)CN1 | CC1CNCS(=O)(=O)CN1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)CNCCNC1 | 164.23 | 39.2542 | -1.1025 | 4 | 2 | 22 | 58.2 |
N=CN1CC1S(=O)(=O)C=O | N=CN1CC1S(=O)(=O)C=O | true | CCC1CC1C(C)(C)CC | C1CN1 | 162.17 | 34.948 | -1.15983 | 4 | 1 | 16 | 78.07 |
CC12CN1S(=O)(=O)NC2=C | C=C1NS(=O)(=O)N2CC12C | false | CC1CC(C)(C)C2CC12C | C=C1NS(=O)(=O)N2CC12 | 160.198 | 36.3065 | -0.5776 | 2 | 1 | 18 | 49.18 |
CC1CN1CS(=O)(=O)C=O | CC1CN1CS(=O)(=O)C=O | true | CCC(C)(C)CC1CC1C | C1CN1 | 163.198 | 36.7053 | -0.747 | 4 | 0 | 19 | 54.22 |
CC12CN(C1)C1=CSN=C21 | CC12CN(C1)c1csnc12 | false | CC12CC(C1)C1CCCC12 | c1snc2c1N1CC2C1 | 152.222 | 41.679 | 1.2344 | 3 | 0 | 18 | 16.13 |
N1C=NC(=C1)C1=CSN=C1 | c1nc(-c2cnsc2)c[nH]1 | false | C1CCC(C2CCCC2)C1 | c1nc(-c2cnsc2)c[nH]1 | 151.194 | 39.6957 | 1.5332 | 3 | 1 | 15 | 41.57 |
COS(=O)(=O)C1C=CC=C1 | COS(=O)(=O)C1C=CC=C1 | true | CCC(C)(C)C1CCCC1 | C1=CCC=C1 | 160.194 | 37.9968 | 0.4572 | 3 | 0 | 18 | 43.37 |
CC=C(C#C)C1=CSN=C1 | C#CC(=CC)c1cnsc1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 149.218 | 44.598 | 2.1796 | 2 | 0 | 17 | 12.89 |
ON=C1CNC2=NSC=C12 | ON=C1CNc2nscc21 | false | CCC1CCC2CCCC12 | N=C1CNc2nscc21 | 155.182 | 38.9272 | 0.7469 | 5 | 2 | 15 | 57.51 |
CC1C=COC2=C1SN=N2 | CC1C=COc2nnsc21 | false | CC1CCCC2CCCC12 | C1=COc2nnsc2C1 | 154.194 | 38.092 | 1.5477 | 4 | 0 | 16 | 35.01 |
CCOC1=C(N)SC(O)=C1 | CCOc1cc(O)sc1N | false | CCCC1CC(C)CC1C | c1ccsc1 | 159.21 | 41.5652 | 1.4346 | 4 | 2 | 19 | 55.48 |
C1CC1C1OC2=CSC=C12 | c1scc2c1OC2C1CC1 | false | C1CC2CC(C3CC3)C2C1 | c1scc2c1OC2C1CC1 | 152.218 | 40.412 | 2.5916 | 2 | 0 | 18 | 9.23 |
CCCNC(=S)N(O)CC | CCCNC(=S)N(O)CC | true | CCCCC(C)C(C)CC | 162.258 | 45.0582 | 0.982 | 2 | 2 | 24 | 35.5 | |
ClC1=C(CC2CC2)OC=C1 | Clc1ccoc1CC1CC1 | false | CC1CCCC1CC1CC1 | c1coc(CC2CC2)c1 | 156.612 | 40.146 | 2.8855 | 1 | 0 | 19 | 13.14 |
OCC1=CS(=O)(=O)OCC1 | O=S1(=O)C=C(CO)CCO1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCCO1 | 164.182 | 34.6576 | -0.3873 | 4 | 1 | 18 | 63.6 |
CCC1CC2=C(N1)C=CS2 | CCC1Cc2sccc2N1 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)CCN2 | 153.25 | 45.7247 | 2.4947 | 2 | 1 | 21 | 12.03 |
CCC(N)CC1=CN=CS1 | CCC(N)Cc1cncs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 156.254 | 44.0844 | 1.4229 | 3 | 1 | 22 | 38.91 |
CCC=C(C)N(O)C(N)=S | CCC=C(C)N(O)C(N)=S | true | CCCC(C)C(C)C(C)C | 160.242 | 44.4589 | 1.235 | 2 | 2 | 22 | 49.49 | |
CC=CC(CO)S(C)(=O)=O | CC=CC(CO)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 164.226 | 40.5316 | -0.032 | 3 | 1 | 22 | 54.37 | |
NC1=CSC2=C1CC1NC21 | Nc1csc2c1CC1NC21 | false | CC1CCC2C1CC1CC12 | c1cc2c(s1)C1NC1C2 | 152.222 | 42.1001 | 0.8993 | 3 | 2 | 18 | 47.96 |
OC1(CNC1)C1=CC=CS1 | OC1(c2cccs2)CNC1 | false | CC1(C2CCCC2)CCC1 | c1csc(C2CNC2)c1 | 155.222 | 41.0855 | 0.5389 | 3 | 2 | 19 | 32.26 |
C=CC1=C2N=CSC2=CS1 | C=Cc1scc2scnc12 | false | CCC1CCC2CCCC12 | c1nc2cscc2s1 | 167.258 | 47.588 | 3.0008 | 3 | 0 | 15 | 12.89 |
OCC1=NC=C(NC=N)S1 | N=CNc1cnc(CO)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.198 | 40.4432 | 0.65437 | 4 | 3 | 17 | 69 |
CC12OC1C(N)=CS2(=O)=O | CC12OC1C(N)=CS2(=O)=O | true | CC1CC(C)(C)C2(C)CC12 | O=S1(=O)C=CC2OC21 | 161.182 | 34.4682 | -0.6701 | 4 | 1 | 17 | 72.69 |
C=C1CC(=O)C2=CSN=C12 | C=C1CC(=O)c2csnc21 | false | CC1CC(C)C2CCCC12 | C=C1CC(=O)c2csnc21 | 151.19 | 40.0955 | 1.7427 | 3 | 0 | 15 | 29.96 |
CCC1=C(N)COS1(=O)=O | CCC1=C(N)COS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)C=CCO1 | 163.198 | 36.3762 | -0.0733 | 4 | 1 | 19 | 69.39 |
CCOC1=CC(Cl)=C(C)S1 | CCOc1cc(Cl)c(C)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 176.668 | 45.235 | 3.10862 | 2 | 0 | 19 | 9.23 |
CC(=O)CC1=C(N)C=CS1 | CC(=O)Cc1sccc1N | false | CC(C)CC1CCCC1C | c1ccsc1 | 155.222 | 43.1164 | 1.4618 | 3 | 1 | 19 | 43.09 |
CC(C)=CC1=COC(=O)S1 | CC(C)=Cc1coc(=O)s1 | false | CC(C)CC1CCC(C)C1 | O=c1occs1 | 156.206 | 42.18 | 2.1245 | 3 | 0 | 18 | 30.21 |
O=C1CS(=O)(=O)OCC=C1 | O=C1C=CCOS(=O)(=O)C1 | false | CC1CCCCC(C)(C)C1 | O=C1C=CCOS(=O)(=O)C1 | 162.166 | 33.8858 | -0.5283 | 4 | 0 | 16 | 60.44 |
CC1(CCN)CN1C(N)=S | CC1(CCN)CN1C(N)=S | true | CCCC1(C)CC1C(C)C | C1CN1 | 159.258 | 45.5678 | -0.3469 | 2 | 2 | 23 | 55.05 |
CN=C1CC2=CSN=C2N1 | CN=C1Cc2csnc2N1 | false | CCC1CC2CCCC2C1 | N=C1Cc2csnc2N1 | 153.21 | 42.7997 | 1.1394 | 3 | 1 | 17 | 37.28 |
CNC(=S)N1CCC(=O)C1 | CNC(=S)N1CCC(=O)C1 | true | CCC(C)C1CCC(C)C1 | O=C1CCNC1 | 158.226 | 42.8547 | -0.2345 | 2 | 1 | 20 | 32.34 |
O=S1(=O)CCC(=C1)C1CN1 | O=S1(=O)C=C(C2CN2)CC1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)C=C(C2CN2)CC1 | 159.21 | 38.2775 | -0.3394 | 3 | 1 | 19 | 56.08 |
COCC=CCS(N)(=O)=O | COCC=CCS(N)(=O)=O | true | CCCCCCC(C)(C)C | 165.214 | 38.9902 | -0.5225 | 3 | 1 | 21 | 69.39 | |
O=S1(=O)CCC2OC12C#N | N#CC12OC1CCS2(=O)=O | false | CCC12CC1CCC2(C)C | O=S1(=O)CCC2OC21 | 159.166 | 31.6208 | -0.57642 | 4 | 0 | 15 | 70.46 |
C=C1OCS(=O)(=O)C2CC12 | C=C1OCS(=O)(=O)C2CC12 | true | CC1CCC(C)(C)C2CC12 | C=C1OCS(=O)(=O)C2CC12 | 160.194 | 35.9068 | 0.2911 | 3 | 0 | 18 | 43.37 |
OC1(COCS1(=O)=O)C=C | C=CC1(O)COCS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CCOC1 | 164.182 | 34.8856 | -0.7365 | 4 | 1 | 18 | 63.6 |
NC1=C2C=NC=NC2=CS1 | Nc1scc2ncncc12 | false | CC1CCC2CCCCC12 | c1ncc2cscc2n1 | 151.194 | 41.8274 | 1.2735 | 4 | 1 | 15 | 51.8 |
COC1=CSC=C1[N+]([O-])=O | COc1cscc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1ccsc1 | 159.166 | 37.5254 | 1.6649 | 4 | 0 | 15 | 52.37 |
CC1(C)CS(=O)(=O)N1C=O | CC1(C)CS(=O)(=O)N1C=O | true | CCC1C(C)(C)CC1(C)C | O=S1(=O)CCN1 | 163.198 | 35.7688 | -0.4332 | 3 | 0 | 19 | 54.45 |
NCCC1=C(Cl)C=C(N)N1 | NCCc1[nH]c(N)cc1Cl | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 159.62 | 42.9735 | 0.7515 | 2 | 3 | 20 | 67.83 |
ClC1=C(C=C)C=CNC1=O | C=Cc1cc[nH]c(=O)c1Cl | false | CCC1CCCC(C)C1C | O=c1cccc[nH]1 | 155.584 | 42.1637 | 1.6713 | 1 | 1 | 16 | 32.86 |
NC1=CC(C=C)=C(S1)C=C | C=Cc1cc(N)sc1C=C | false | CCC1CC(C)CC1CC | c1ccsc1 | 151.234 | 48.9134 | 2.6163 | 2 | 1 | 19 | 26.02 |
ClC1=CN2CCNN2C1=O | O=c1c(Cl)cn2n1NCC2 | false | CC1CC2CCCC2C1C | O=c1ccn2n1NCC2 | 159.576 | 37.9297 | -0.1397 | 4 | 1 | 16 | 38.96 |
CCC1=NC(=NS1)[N+]([O-])=O | CCc1nc([N+](=O)[O-])ns1 | false | CCC1CCC(C(C)C)C1 | c1ncsn1 | 159.17 | 35.9414 | 1.0087 | 5 | 0 | 15 | 68.92 |
C=CC1COS(=O)(=O)OC1 | C=CC1COS(=O)(=O)OC1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)OCCCO1 | 164.182 | 34.5108 | 0.0802 | 4 | 0 | 18 | 52.6 |
C=C1NS(=O)(=O)C(=C1)C#N | C=C1C=C(C#N)S(=O)(=O)N1 | false | CCC1CC(C)CC1(C)C | C=C1C=CS(=O)(=O)N1 | 156.166 | 34.8915 | -0.15942 | 3 | 1 | 14 | 69.96 |
C=CC1=CNC2=C1N=NS2 | C=Cc1c[nH]c2snnc12 | false | CCC1CCC2CCCC12 | c1cc2nnsc2[nH]1 | 151.194 | 41.8567 | 1.6624 | 3 | 1 | 15 | 41.57 |
NC1=C(Cl)C2=C(OC=C2)O1 | Nc1oc2occc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2ccoc2o1 | 157.556 | 37.9024 | 2.2614 | 3 | 1 | 14 | 52.3 |
O=S1(=O)CC2NC2(C1)C#N | N#CC12CS(=O)(=O)CC1N2 | false | CCC12CC1CC(C)(C)C2 | O=S1(=O)CC2NC2C1 | 158.182 | 33.9215 | -1.35102 | 4 | 1 | 16 | 79.87 |
COC1CC2=C(C1)C=NS2 | COC1Cc2cnsc2C1 | false | CCC1CC2CCCC2C1 | c1nsc2c1CCC2 | 155.222 | 40.319 | 1.2567 | 3 | 0 | 19 | 22.12 |
CC#CCN(C=O)C(N)=S | CC#CCN(C=O)C(N)=S | true | CCCCC(CC)C(C)C | 156.21 | 43.0054 | -0.2883 | 2 | 1 | 18 | 46.33 | |
CC1NS(=O)(=O)C(=C)C=C1 | C=C1C=CC(C)NS1(=O)=O | false | CC1CCC(C)C(C)(C)C1 | C=C1C=CCNS1(=O)=O | 159.21 | 39.7975 | 0.3778 | 2 | 1 | 19 | 46.17 |
CC(OC=C)S(=O)(=O)C#C | C#CS(=O)(=O)C(C)OC=C | false | CCCC(C)C(C)(C)CC | 160.194 | 38.4968 | 0.498 | 3 | 0 | 18 | 43.37 | |
COCS(=O)(=O)C=CC=O | COCS(=O)(=O)C=CC=O | true | CCCCC(C)(C)CCC | 164.182 | 35.9998 | -0.2823 | 4 | 0 | 18 | 60.44 | |
CC=COCC1=NN=CS1 | CC=COCc1nncs1 | false | CCCCCC1CCCC1 | c1nncs1 | 156.21 | 39.512 | 1.5883 | 4 | 0 | 18 | 35.01 |
O=C1NC2=C(C=CS2)C1=O | O=C1Nc2sccc2C1=O | false | CC1CC2CCCC2C1C | O=C1Nc2sccc2C1=O | 153.162 | 37.2792 | 0.8829 | 3 | 1 | 13 | 46.17 |
CC1(C)NC(N)=CS1(=O)=O | CC1(C)NC(N)=CS1(=O)=O | true | CC1CC(C)(C)C(C)(C)C1 | O=S1(=O)C=CNC1 | 162.214 | 38.4049 | -0.5019 | 4 | 2 | 20 | 72.19 |
CCC(C)(N)C1=CSN=N1 | CCC(C)(N)c1csnn1 | false | CCC(C)(C)C1CCCC1 | c1csnn1 | 157.242 | 41.7394 | 1.122 | 4 | 1 | 21 | 51.8 |
CC1C2NC(=S)NC1C2O | CC1C2NC(=S)NC1C2O | true | CC1CC2C(C)C(C1)C2C | S=C1NC2CC(C2)N1 | 158.226 | 41.6162 | -0.7881 | 2 | 3 | 20 | 44.29 |
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