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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OC12CC1S(=O)(=O)C1CC21 | O=S1(=O)C2CC2C2(O)CC21 | false | CC1(C)C2CC2C2(C)CC12 | O=S1(=O)C2CC2C2CC21 | 160.194 | 34.1696 | -0.6933 | 3 | 1 | 18 | 54.37 |
CC1=CSC2=C1CC1NC21 | Cc1csc2c1CC1NC21 | false | CC1CCC2C1CC1CC12 | c1cc2c(s1)C1NC1C2 | 151.234 | 42.4247 | 1.62552 | 2 | 1 | 19 | 21.94 |
CCC1=C(Cl)C(=NO1)C#C | C#Cc1noc(CC)c1Cl | false | CCC1CCC(CC)C1C | c1cnoc1 | 155.584 | 38.826 | 1.8717 | 2 | 0 | 16 | 26.03 |
CC1C2CC2C(=O)S1(=O)=O | CC1C2CC2C(=O)S1(=O)=O | true | CC1C2CC2C(C)C1(C)C | O=C1C2CC2CS1(=O)=O | 160.194 | 34.9858 | -0.034 | 3 | 0 | 18 | 51.21 |
NC1=CNC(CCO)=C1Cl | Nc1c[nH]c(CCO)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 160.604 | 41.0049 | 0.7851 | 2 | 3 | 19 | 62.04 |
NC1=CSC2=C1OCCC2 | Nc1csc2c1OCCC2 | false | CC1CCC2CCCCC12 | c1cc2c(s1)CCCO2 | 155.222 | 42.5474 | 1.6553 | 3 | 1 | 19 | 35.25 |
CC1=CC(Cl)=C(CCO)N1 | Cc1cc(Cl)c(CCO)[nH]1 | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 159.616 | 41.3295 | 1.51132 | 1 | 2 | 20 | 36.02 |
CC1=CC=C(CC(N)=O)S1 | Cc1ccc(CC(N)=O)s1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 155.222 | 41.9544 | 1.08432 | 2 | 1 | 19 | 43.09 |
NCCNC1=NSC(O)=C1 | NCCNc1cc(O)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 159.214 | 41.3229 | 0.2193 | 5 | 3 | 19 | 71.17 |
CN=C1C=CSN1C=NO | CN=c1ccsn1C=NO | false | CCCC1CCCC1CC | N=c1ccs[nH]1 | 157.198 | 39.4725 | 0.3457 | 5 | 1 | 17 | 49.88 |
NC1=CSC=C1C(=O)C=O | Nc1cscc1C(=O)C=O | false | CCC(C)C1CCCC1C | c1ccsc1 | 155.178 | 39.1259 | 0.7119 | 4 | 1 | 15 | 60.16 |
CC1(C)OCS(=O)(=O)C1O | CC1(C)OCS(=O)(=O)C1O | true | CC1C(C)(C)CCC1(C)C | O=S1(=O)CCOC1 | 166.198 | 34.9576 | -0.5141 | 4 | 1 | 20 | 63.6 |
COC1=C2SN=CN2C=N1 | COc1ncn2cnsc12 | false | CCC1CCC2CCCC12 | c1ncn2cnsc12 | 155.182 | 37.416 | 0.7994 | 5 | 0 | 15 | 39.42 |
CC1=CCNC(=S)N(O)C1 | CC1=CCNC(=S)N(O)C1 | true | CC1CCCC(C)C(C)C1 | S=C1NCC=CCN1 | 158.226 | 42.8502 | 0.512 | 2 | 2 | 20 | 35.5 |
CC1=C(CO)C(N)=C(N)S1 | Cc1sc(N)c(N)c1CO | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 158.226 | 43.8036 | 0.71322 | 4 | 3 | 20 | 72.27 |
CN1CC(=C)N(O)C(=S)N1 | C=C1CN(C)NC(=S)N1O | false | CC1CC(C)C(C)C(C)C1 | C=C1CNNC(=S)N1 | 159.214 | 41.1292 | -0.0738 | 3 | 2 | 19 | 38.74 |
CC(C#N)N1CCNC1=S | CC(C#N)N1CCNC1=S | true | CCC(C)C1CCCC1C | S=C1NCCN1 | 155.226 | 42.3817 | 0.08858 | 2 | 1 | 19 | 39.06 |
CN1C(=S)NC(C)(C)C1=N | CN1C(=N)C(C)(C)NC1=S | false | CC1CC(C)(C)C(C)C1C | N=C1CNC(=S)N1 | 157.242 | 45.3024 | 0.56217 | 2 | 2 | 21 | 39.12 |
CC(N)CC(=C)NC(N)=S | C=C(CC(C)N)NC(N)=S | false | CC(C)CC(C)CC(C)C | 159.258 | 47.3275 | 0.0706 | 2 | 3 | 23 | 64.07 | |
CCCNCCS(C)(=O)=O | CCCNCCS(C)(=O)=O | true | CCCCCCC(C)(C)C | 165.258 | 42.8715 | 0.0306 | 3 | 1 | 25 | 46.17 | |
CC1=C2C=CN=NC2=CS1 | Cc1scc2nnccc12 | false | CC1CCC2CCCCC12 | c1cc2cscc2nn1 | 150.206 | 42.152 | 1.99972 | 3 | 0 | 16 | 25.78 |
CC1C2(C)NC(=S)NC12C | CC1C2(C)NC(=S)NC12C | true | CC1CC2(C)C(C)C2(C)C1 | S=C1NC2CC2N1 | 156.254 | 44.8434 | 0.6312 | 1 | 2 | 22 | 24.06 |
CC1=C(NCC#N)C=NS1 | Cc1sncc1NCC#N | false | CCCCC1CCCC1C | c1cnsc1 | 153.21 | 40.9537 | 1.387 | 4 | 1 | 17 | 48.71 |
CNC1CS(=O)(=O)C2CC12 | CNC1CS(=O)(=O)C2CC12 | true | CCC1CC(C)(C)C2CC12 | O=S1(=O)CCC2CC21 | 161.226 | 38.5295 | -0.6087 | 3 | 1 | 21 | 46.17 |
CCC(=O)CC1=NC=NS1 | CCC(=O)Cc1ncns1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 156.21 | 38.911 | 1.0597 | 4 | 0 | 18 | 42.85 |
C=C1CN(OS1(=O)=O)C=N | C=C1CN(C=N)OS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | C=C1CNOS1(=O)=O | 162.17 | 34.6345 | -0.31583 | 4 | 1 | 16 | 70.46 |
NC(=S)NCC1=CCNC1 | NC(=S)NCC1=CCNC1 | true | CC(C)CCC1CCCC1 | C1=CCNC1 | 157.242 | 45.7408 | -0.6508 | 2 | 3 | 21 | 50.08 |
OC1CC2CC1(O)S2(=O)=O | O=S1(=O)C2CC(O)C1(O)C2 | false | CC1CC2CC1(C)C2(C)C | O=S1(=O)C2CCC1C2 | 164.182 | 32.8984 | -1.3733 | 4 | 2 | 18 | 74.6 |
NC12CC1CS(=O)(=O)NC2 | NC12CNS(=O)(=O)CC1C2 | false | CC1(C)CCC2(C)CC2C1 | O=S1(=O)CC2CC2CN1 | 162.214 | 36.8149 | -1.3632 | 3 | 2 | 20 | 72.19 |
NN=CC#CC1=CC=NS1 | NN=CC#Cc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 151.194 | 41.6714 | 0.4391 | 4 | 1 | 15 | 51.27 |
C=CN1SC=NC1=NC=O | C=Cn1scnc1=NC=O | false | CCCC1CCCC1CC | N=c1ncs[nH]1 | 155.182 | 38.118 | 0.1022 | 4 | 0 | 15 | 47.25 |
ClC1=CNC2=C1C(Cl)=CS2 | Clc1c[nH]c2scc(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2ccsc2[nH]1 | 192.07 | 46.1957 | 3.5362 | 1 | 1 | 13 | 15.79 |
CC1CC1ONC(=S)NN | CC1CC1ONC(=S)NN | true | CCC(C)CCC1CC1C | C1CC1 | 161.23 | 41.7108 | -0.3358 | 3 | 3 | 21 | 59.31 |
CC=CC1=CSN=C1C#C | C#Cc1nscc1C=CC | false | CCCC1CCCC1CC | c1cnsc1 | 149.218 | 44.757 | 2.1575 | 2 | 0 | 17 | 12.89 |
CC1COC2C1NS2(=O)=O | CC1COC2C1NS2(=O)=O | true | CC1CCC2C1CC2(C)C | O=S1(=O)NC2CCOC21 | 163.198 | 34.7475 | -0.7196 | 3 | 1 | 19 | 55.4 |
CN1C(CS1(=O)=O)C(N)=O | CN1C(C(N)=O)CS1(=O)=O | false | CC(C)C1CC(C)(C)C1C | O=S1(=O)CCN1 | 164.186 | 34.5322 | -1.8845 | 3 | 1 | 18 | 80.47 |
N=C1NC(=S)NCCC1=O | N=C1NC(=S)NCCC1=O | true | CC1CCCC(C)C(C)C1 | N=C1NC(=S)NCCC1=O | 157.198 | 41.0871 | -0.59943 | 3 | 3 | 17 | 64.98 |
COC12CC1CCS2(=O)=O | COC12CC1CCS2(=O)=O | true | CCC12CC1CCC2(C)C | O=S1(=O)CCC2CC21 | 162.21 | 36.2508 | 0.1675 | 3 | 0 | 20 | 43.37 |
CNC1=CSC(NC)=C1C | CNc1csc(NC)c1C | false | CCC1CCC(CC)C1C | c1ccsc1 | 156.254 | 48.1494 | 2.13992 | 3 | 2 | 22 | 24.06 |
NC1=CC(=O)C2=NSN=C12 | NC1=CC(=O)c2nsnc21 | false | CC1CC(C)C2CCCC12 | O=C1C=Cc2nsnc21 | 153.166 | 36.4039 | 0.034 | 5 | 1 | 13 | 68.87 |
CC1=C(O)C(CC#C)=NS1 | C#CCc1nsc(C)c1O | false | CCCC1CCC(C)C1C | c1cnsc1 | 153.206 | 41.0528 | 1.33282 | 3 | 1 | 17 | 33.12 |
CC(C)C1=CS(=O)(=O)C=C1 | CC(C)C1=CS(=O)(=O)C=C1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)C=CC=C1 | 158.222 | 40.9808 | 1.4684 | 2 | 0 | 20 | 34.14 |
CC1=C(O)C2=C(N1)C=CS2 | Cc1[nH]c2ccsc2c1O | false | CC1CC2CCCC2C1C | c1cc2sccc2[nH]1 | 153.206 | 42.5775 | 2.24342 | 2 | 2 | 17 | 36.02 |
NC1=C(N2CC2)C(Cl)=CS1 | Nc1scc(Cl)c1N1CC1 | false | CC1CCC(C)C1C1CC1 | c1cc(N2CC2)cs1 | 174.656 | 45.9544 | 1.8037 | 3 | 1 | 17 | 29.03 |
NCC1=C2COCC2=CS1 | NCc1scc2c1COC2 | false | CCC1CCC2CCCC12 | c1scc2c1COC2 | 155.222 | 40.7034 | 1.237 | 3 | 1 | 19 | 35.25 |
CC12CN1N=COS2(=O)=O | CC12CN1N=COS2(=O)=O | true | CC1(C)CCCC2CC21C | O=S1(=O)OC=NN2CC21 | 162.17 | 33.6078 | -0.6785 | 5 | 0 | 16 | 58.74 |
C=CS(=O)(=O)C(=C)C1CN1 | C=CS(=O)(=O)C(=C)C1CN1 | true | CCC(C)(C)C(C)C1CC1 | C1CN1 | 159.21 | 40.0475 | 0.0302 | 3 | 1 | 19 | 56.08 |
COC1=CN=CN1C(N)=S | COc1cncn1C(N)=S | false | CCC1CCCC1C(C)C | c1c[nH]cn1 | 157.198 | 40.9624 | -0.0166 | 4 | 1 | 17 | 53.07 |
CCNC1(C)CNS1(=O)=O | CCNC1(C)CNS1(=O)=O | true | CCCC1(C)CCC1(C)C | O=S1(=O)CCN1 | 164.23 | 39.0042 | -0.7549 | 3 | 2 | 22 | 58.2 |
CN=C1SNC=C1CCO | CN=c1s[nH]cc1CCO | false | CCCC1CCCC1CC | N=c1cc[nH]s1 | 158.226 | 40.9465 | 0.1415 | 3 | 2 | 20 | 48.38 |
OS(=O)(=O)C1OCC1C#C | C#CC1COC1S(=O)(=O)O | false | CCC1CCC1C(C)(C)C | C1COC1 | 162.166 | 33.6116 | -0.5201 | 3 | 1 | 16 | 63.6 |
ClC1=CSC2=C1COC2=C | C=C1OCc2c(Cl)csc21 | false | CC1CCC2C(C)CCC12 | C=C1OCc2ccsc21 | 172.636 | 43.152 | 2.9024 | 2 | 0 | 15 | 9.23 |
CN=CNC(=C)S(N)(=O)=O | C=C(NC=NC)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 163.202 | 39.7989 | -1.0062 | 3 | 2 | 19 | 84.55 | |
ClC1=C(NN=C1C=C)C#C | C#Cc1[nH]nc(C=C)c1Cl | false | CCC1CCC(CC)C1C | c1cn[nH]c1 | 152.584 | 41.6237 | 1.6874 | 1 | 1 | 15 | 28.68 |
OC1=C(CC#C)C(Cl)=CS1 | C#CCc1c(Cl)csc1O | false | CCCC1C(C)CCC1C | c1ccsc1 | 172.636 | 43.5308 | 2.2828 | 2 | 1 | 15 | 20.23 |
CC1=NN2CC2S(=O)(=O)C1 | CC1=NN2CC2S(=O)(=O)C1 | true | CC1CC2CC2C(C)(C)C1 | O=S1(=O)CC=NN2CC21 | 160.198 | 37.3898 | -0.5676 | 4 | 0 | 18 | 49.51 |
CC1CNC(=S)NC1CN | CC1CNC(=S)NC1CN | true | CCC1CC(C)CCC1C | S=C1NCCCN1 | 159.258 | 45.7428 | -0.5725 | 2 | 3 | 23 | 50.08 |
CC1=NCS(=O)(=O)C=NN1 | CC1=NCS(=O)(=O)C=NN1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)C=NNC=NC1 | 161.186 | 38.5235 | -0.6764 | 5 | 1 | 17 | 70.89 |
CC1=CSC(CON=C)=C1 | C=NOCc1cc(C)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 155.222 | 43.394 | 2.18872 | 3 | 0 | 19 | 21.59 |
CC=C(C#N)C1=NSC=C1 | CC=C(C#N)c1ccsn1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 150.206 | 41.378 | 2.06998 | 3 | 0 | 16 | 36.68 |
CCC1=CSC(=N1)C(C)O | CCc1csc(C(C)O)n1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 157.238 | 42.1258 | 1.7588 | 3 | 1 | 21 | 33.12 |
NC(=S)NCC(=C)CCO | C=C(CCO)CNC(N)=S | false | CCCC(C)CCC(C)C | 160.242 | 45.6309 | -0.2418 | 2 | 3 | 22 | 58.28 | |
OS(=O)(=O)C#CCC1CO1 | O=S(=O)(O)C#CCC1CO1 | false | CC(C)(C)CCCC1CC1 | C1CO1 | 162.166 | 33.6816 | -0.376 | 3 | 1 | 16 | 66.9 |
OCC#CS(=O)(=O)NC=C | C=CNS(=O)(=O)C#CCO | false | CCCCC(C)(C)CCC | 161.182 | 37.1143 | -0.9975 | 3 | 2 | 17 | 66.4 | |
CC1=CCN=C2SC=CN12 | CC1=CCN=C2SC=CN12 | true | CC1CCCC2CCCC12 | C1=CN2C=CSC2=NC1 | 152.222 | 44.629 | 1.7798 | 3 | 0 | 18 | 15.6 |
CC(C)(C)C1=CNSC1=O | CC(C)(C)c1c[nH]sc1=O | false | CC1CCCC1C(C)(C)C | O=c1cc[nH]s1 | 157.238 | 43.6397 | 1.7339 | 2 | 1 | 21 | 32.86 |
CC1=C(CN)CS(=O)(=O)N1 | CC1=C(CN)CS(=O)(=O)N1 | true | CCC1CC(C)(C)CC1C | O=S1(=O)CC=CN1 | 162.214 | 38.6769 | -0.8479 | 3 | 2 | 20 | 72.19 |
NCC1=C(CCO)SN=C1 | NCc1cnsc1CCO | false | CCCC1CCCC1CC | c1cnsc1 | 158.226 | 40.7952 | 0.1366 | 4 | 2 | 20 | 59.14 |
O=S(=O)(C#N)C1CCCN1 | N#CS(=O)(=O)C1CCCN1 | false | CCC(C)(C)C1CCCC1 | C1CCNC1 | 160.198 | 35.5575 | -0.40822 | 4 | 1 | 18 | 69.96 |
CCC(C1CO1)S(O)(=O)=O | CCC(C1CO1)S(=O)(=O)O | false | CCC(C1CC1)C(C)(C)C | C1CO1 | 166.198 | 35.3676 | 0.0516 | 3 | 1 | 20 | 66.9 |
CC=CC1=CC=C(S1)C#N | CC=Cc1ccc(C#N)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 149.218 | 43.742 | 2.65288 | 2 | 0 | 17 | 23.79 |
CNS(=O)(=O)C=NN1CC1 | CNS(=O)(=O)C=NN1CC1 | true | CCC(C)(C)CCC1CC1 | C1CN1 | 163.202 | 38.0445 | -1.2055 | 4 | 1 | 19 | 61.54 |
C=C1NS(=O)(=O)OC11CC1 | C=C1NS(=O)(=O)OC12CC2 | false | CC1CC(C)(C)CC12CC2 | C=C1NS(=O)(=O)OC12CC2 | 161.182 | 34.2455 | -0.1027 | 3 | 1 | 17 | 55.4 |
NN1C=CC2=C1SC=C2N | Nc1csc2c1ccn2N | false | CC1CCC2C(C)CCC12 | c1cc2ccsc2[nH]1 | 153.21 | 44.3778 | 0.9988 | 4 | 2 | 17 | 56.97 |
O=S1(=O)C2NC1C1CCC21 | O=S1(=O)C2NC1C1CCC12 | false | CC1(C)C2CC1C1CCC12 | O=S1(=O)C2NC1C1CCC12 | 159.21 | 35.8455 | -0.3036 | 3 | 1 | 19 | 46.17 |
NNS(=O)(=O)C1OC1C#C | C#CC1OC1S(=O)(=O)NN | false | CCC1CC1C(C)(C)CC | C1CO1 | 162.17 | 33.7369 | -1.8624 | 4 | 2 | 16 | 84.72 |
CN=C1N(O)SC(N)=C1C | CN=c1c(C)c(N)sn1O | false | CCC1C(C)CC(C)C1C | N=c1ccs[nH]1 | 159.214 | 40.1299 | 0.20802 | 5 | 2 | 19 | 63.54 |
NN=CC1=CS(=O)(=O)OC1 | NN=CC1=CS(=O)(=O)OC1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CCO1 | 162.17 | 35.6342 | -0.8252 | 5 | 1 | 16 | 81.75 |
CCC12NC1S(=O)(=O)C=C2 | CCC12C=CS(=O)(=O)C1N2 | false | CCC12CCC(C)(C)C1C2 | O=S1(=O)C=CC2NC21 | 159.21 | 38.0055 | 0.0066 | 3 | 1 | 19 | 56.08 |
CCC1=C2CCNC2=CS1 | CCc1scc2c1CCN2 | false | CCC1CCC2CCCC12 | c1scc2c1CCN2 | 153.25 | 45.8907 | 2.2785 | 2 | 1 | 21 | 12.03 |
CC(=C)C1=NSC(CO)=N1 | C=C(C)c1nsc(CO)n1 | false | CCC1CCC(C(C)C)C1 | c1ncsn1 | 156.21 | 40.5398 | 1.0635 | 4 | 1 | 18 | 46.01 |
CN1C(=C)CS(=O)(=O)C1=O | C=C1CS(=O)(=O)C(=O)N1C | false | CC1CC(C)(C)C(C)C1C | C=C1CS(=O)(=O)C(=O)N1 | 161.182 | 36.0858 | -0.0197 | 3 | 0 | 17 | 54.45 |
O=S1(=O)C2CC1C1NCC21 | O=S1(=O)C2CC1C1NCC12 | false | CC1(C)C2CC1C1CCC12 | O=S1(=O)C2CC1C1NCC12 | 159.21 | 36.3935 | -0.8563 | 3 | 1 | 19 | 46.17 |
OC1=C2C(=N)N=CC2=CS1 | N=C1N=Cc2csc(O)c21 | false | CC1CCC2CCC(C)C12 | N=C1N=Cc2cscc21 | 152.178 | 40.4065 | 1.21157 | 3 | 2 | 14 | 56.44 |
O=S1(=O)C=CC2=CCCC12 | O=S1(=O)C=CC2=CCCC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=CC2=CCCC21 | 156.206 | 39.1648 | 1.0173 | 2 | 0 | 18 | 34.14 |
CC1=CNC(C(O)=O)=C1Cl | Cc1c[nH]c(C(=O)O)c1Cl | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 159.572 | 37.499 | 1.67472 | 1 | 2 | 16 | 53.09 |
ON1C2CCCC2S1(=O)=O | O=S1(=O)C2CCCC2N1O | false | CC1C2CCCC2C1(C)C | O=S1(=O)NC2CCCC21 | 163.198 | 33.9723 | -0.0579 | 3 | 1 | 19 | 57.61 |
OC1=CC=C(S1)C(=C)C#C | C#CC(=C)c1ccc(O)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 150.202 | 43.8508 | 2.1001 | 2 | 1 | 16 | 20.23 |
CN1SC=NC1=NCCO | Cn1scnc1=NCCO | false | CCCCC1CCCC1C | N=c1ncs[nH]1 | 159.214 | 38.6008 | -0.6254 | 5 | 1 | 19 | 50.41 |
CN1C=CC2=C1C=C(C)S2 | Cc1cc2c(ccn2C)s1 | false | CC1CC2CCC(C)C2C1 | c1cc2sccc2[nH]1 | 151.234 | 45.533 | 2.54822 | 2 | 0 | 19 | 4.93 |
CCNC(=S)NC(=N)CO | CCNC(=S)NC(=N)CO | true | CCCC(C)CC(C)CC | 161.23 | 44.2229 | -0.56003 | 3 | 4 | 21 | 68.14 | |
C1CC1C#CC1=NC=CS1 | C(#CC1CC1)c1nccs1 | false | C1CCC(CCC2CC2)C1 | C(#CC1CC1)c1nccs1 | 149.218 | 41.716 | 1.9046 | 2 | 0 | 17 | 12.89 |
CC(=O)N(C=C)C(=S)NN | C=CN(C(C)=O)C(=S)NN | false | CCC(C)C(CC)C(C)C | 159.214 | 42.6381 | -0.2734 | 3 | 2 | 19 | 58.36 | |
CNC1=NC=C(CCO)S1 | CNc1ncc(CCO)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 158.226 | 42.4505 | 0.7196 | 4 | 2 | 20 | 45.15 |
N=C1NC(=CS1(=O)=O)C#C | C#CC1=CS(=O)(=O)C(=N)N1 | false | CCC1CC(C)C(C)(C)C1 | N=C1NC=CS1(=O)=O | 156.166 | 36.6982 | -0.58623 | 3 | 2 | 14 | 70.02 |
C=CNS(=O)(=O)CNC=N | C=CNS(=O)(=O)CNC=N | true | CCCCC(C)(C)CCC | 163.202 | 39.0389 | -0.79653 | 3 | 3 | 19 | 82.05 | |
CS(=O)(=O)N1CCCC=C1 | CS(=O)(=O)N1C=CCCC1 | false | CC(C)(C)C1CCCCC1 | C1=CNCCC1 | 161.226 | 39.9238 | 0.5555 | 2 | 0 | 21 | 37.38 |
C=CC=CS(=O)(=O)N1CC1 | C=CC=CS(=O)(=O)N1CC1 | true | CCCCC(C)(C)C1CC1 | C1CN1 | 159.21 | 39.8298 | 0.3315 | 2 | 0 | 19 | 37.15 |
NN=CC1NC2=CSC=C12 | NN=CC1Nc2cscc21 | false | CCCC1CC2CCCC12 | c1scc2c1CN2 | 153.21 | 43.3621 | 1.1592 | 4 | 2 | 17 | 50.41 |
C=CC(=C)CC1=NN=CS1 | C=CC(=C)Cc1nncs1 | false | CCC(C)CC1CCCC1 | c1nncs1 | 152.222 | 42.95 | 1.8228 | 3 | 0 | 18 | 25.78 |
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