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(C(C)(C)C)S(C)(=O)=O | CC(C(C)(C)C)S(C)(=O)=O | true | CC(C(C)(C)C)C(C)(C)C | 164.27 | 43.7608 | 1.4656 | 2 | 0 | 26 | 34.14 | |
CC=CC1=C(CN)SN=N1 | CC=Cc1nnsc1CN | false | CCCC1CCCC1CC | c1csnn1 | 155.226 | 42.5084 | 1.0299 | 4 | 1 | 19 | 51.8 |
NCC1=C(CO)SC=C1Cl | NCc1c(Cl)csc1CO | false | CCC1CCC(C)C1CC | c1ccsc1 | 177.656 | 43.1432 | 1.3525 | 3 | 2 | 18 | 46.25 |
CCC(C=C)C1=CSN=N1 | C=CC(CC)c1csnn1 | false | CCC(CC)C1CCCC1 | c1csnn1 | 154.238 | 43.138 | 2.2177 | 3 | 0 | 20 | 25.78 |
CC(C)=C(CN)S(O)(=O)=O | CC(C)=C(CN)S(=O)(=O)O | false | CCC(C(C)C)C(C)(C)C | 165.214 | 38.977 | 0.1268 | 3 | 2 | 21 | 80.39 | |
CCC1CC2CC1S2(=O)=O | CCC1CC2CC1S2(=O)=O | true | CCC1CC2CC1C2(C)C | O=S1(=O)C2CCC1C2 | 160.238 | 39.5108 | 0.972 | 2 | 0 | 22 | 34.14 |
CC1=NC=C(OCC#C)S1 | C#CCOc1cnc(C)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 153.206 | 41.179 | 1.46352 | 3 | 0 | 17 | 22.12 |
CON1C=CC2=C1SC=C2 | COn1ccc2ccsc21 | false | CCC1CCC2CCCC12 | c1cc2ccsc2[nH]1 | 153.206 | 42.319 | 1.7612 | 3 | 0 | 17 | 14.16 |
CC1CON=C(N)S1(=O)=O | CC1CON=C(N)S1(=O)=O | true | CC1CCCC(C)C1(C)C | O=S1(=O)C=NOCC1 | 164.186 | 35.9562 | -0.9504 | 5 | 1 | 18 | 81.75 |
C=C1CS(=O)(=O)COC1=C | C=C1CS(=O)(=O)COC1=C | true | CC1CCC(C)(C)CC1C | C=C1CS(=O)(=O)COC1=C | 160.194 | 38.0188 | 0.4588 | 3 | 0 | 18 | 43.37 |
CC(CN)C1=NSC(O)=C1 | CC(CN)c1cc(O)sn1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 158.226 | 41.2482 | 0.9109 | 4 | 2 | 20 | 59.14 |
CC1=C(Cl)C(CN)=C(C)S1 | Cc1sc(C)c(CN)c1Cl | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 175.684 | 46.6944 | 2.47704 | 2 | 1 | 20 | 26.02 |
CC(=C)C1=C(N)OC=C1Cl | C=C(C)c1c(Cl)coc1N | false | CC(C)C1C(C)CCC1C | c1ccoc1 | 157.6 | 42.8384 | 2.5483 | 2 | 1 | 18 | 39.16 |
CC1CN1C1=CSC=C1N | CC1CN1c1cscc1N | false | CC1CCCC1C1CC1C | c1cc(N2CC2)cs1 | 154.238 | 45.5394 | 1.5388 | 3 | 1 | 20 | 29.03 |
NC1=C2CNC(=O)C2=CS1 | Nc1scc2c1CNC2=O | false | CC1CCC2C(C)CCC12 | O=C1NCc2cscc21 | 154.194 | 39.9016 | 0.5737 | 3 | 2 | 16 | 55.12 |
CCN1N(C)C(=O)SC1=N | CCn1c(=N)sc(=O)n1C | false | CCC1C(C)CC(C)C1C | N=c1[nH][nH]c(=O)s1 | 159.214 | 39.0787 | -0.25233 | 5 | 1 | 19 | 50.78 |
CC1=C2OCCN2C=C1Cl | Cc1c(Cl)cn2c1OCC2 | false | CC1CC2CCCC2C1C | c1cc2n(c1)CCO2 | 157.6 | 39.674 | 1.84232 | 2 | 0 | 18 | 14.16 |
CC1CNC(=S)NC=C1C | CC1=CNC(=S)NCC1C | false | CC1CCC(C)C(C)CC1 | S=C1NC=CCCN1 | 156.254 | 46.6574 | 1.004 | 1 | 2 | 22 | 24.06 |
CC1=CC(=NS1)C(=C)C#N | C=C(C#N)c1cc(C)sn1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 150.206 | 41.498 | 1.9883 | 3 | 0 | 16 | 36.68 |
O=S1(=O)C=CC2=NOC=C12 | O=S1(=O)C=Cc2nocc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=Cc2nocc21 | 157.15 | 32.7228 | 0.4326 | 4 | 0 | 13 | 60.17 |
CC(N)C1=C(CO)C=NS1 | CC(N)c1sncc1CO | false | CCC1CCCC1C(C)C | c1cnsc1 | 158.226 | 40.6392 | 0.6551 | 4 | 2 | 20 | 59.14 |
NC1=C(O)NC(C#C)=C1Cl | C#Cc1[nH]c(O)c(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 156.572 | 39.8149 | 0.9372 | 2 | 3 | 15 | 62.04 |
NC(=S)N1CCC(O)C=C1 | NC(=S)N1C=CC(O)CC1 | false | CC1CCC(C(C)C)CC1 | C1=CNCCC1 | 158.226 | 43.2552 | -0.1897 | 2 | 2 | 20 | 49.49 |
O=S1(=O)NCCC11CCN1 | O=S1(=O)NCCC12CCN2 | false | CC1(C)CCCC12CCC2 | O=S1(=O)NCCC12CCN2 | 162.214 | 36.8902 | -1.0009 | 3 | 2 | 20 | 58.2 |
CC1=NC(=N)C2=NSC=C12 | CC1=NC(=N)c2nscc21 | false | CC1CC(C)C2CCCC12 | N=C1N=Cc2csnc21 | 151.194 | 41.1537 | 1.29107 | 3 | 1 | 15 | 49.1 |
CC1=CCC2=C(O1)C=CS2 | CC1=CCc2sccc2O1 | false | CC1CCC2CCCC2C1 | C1=COc2ccsc2C1 | 152.218 | 42.408 | 2.5868 | 2 | 0 | 18 | 9.23 |
C=C1CCC2=C1C(=O)SN2 | C=C1CCc2[nH]sc(=O)c21 | false | CC1CCC2CCC(C)C12 | C=C1CCc2[nH]sc(=O)c21 | 153.206 | 42.2947 | 1.3958 | 2 | 1 | 17 | 32.86 |
CNC1CS(=O)(=O)CC1C | CNC1CS(=O)(=O)CC1C | true | CCC1CC(C)(C)CC1C | O=S1(=O)CCCC1 | 163.242 | 40.6655 | -0.3611 | 3 | 1 | 23 | 46.17 |
O=S1(=O)CC2=C(N1)C=CN2 | O=S1(=O)Cc2[nH]ccc2N1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)Cc2[nH]ccc2N1 | 158.182 | 37.0392 | 0.27 | 2 | 2 | 16 | 61.96 |
CC1=CC=C(Cl)C(N)=C1O | Cc1ccc(Cl)c(N)c1O | false | CC1CCC(C)C(C)C1C | c1ccccc1 | 157.6 | 42.2662 | 1.93622 | 2 | 2 | 18 | 46.25 |
CN(C)C1=NOC(N)=C1Cl | CN(C)c1noc(N)c1Cl | false | CC(C)C1CCC(C)C1C | c1cnoc1 | 161.592 | 40.2524 | 0.9762 | 4 | 1 | 18 | 55.29 |
CN(C)C(=S)N(C)CCO | CN(C)C(=S)N(C)CCO | true | CCCC(C)C(C)C(C)C | 162.258 | 46.0008 | -0.243 | 2 | 1 | 24 | 26.71 | |
CNC(C)CC1=CSC=N1 | CNC(C)Cc1cscn1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 156.254 | 44.3397 | 1.2935 | 3 | 1 | 22 | 24.92 |
CN(C)C(=S)NNCC#N | CN(C)C(=S)NNCC#N | true | CCCCCC(C)C(C)C | 158.23 | 43.0364 | -0.54932 | 3 | 2 | 20 | 51.09 | |
C=C1OC2=C(SC=N2)C1=C | C=c1oc2ncsc2c1=C | false | CC1CC2CCCC2C1C | C=c1oc2ncsc2c1=C | 151.19 | 42.18 | 0.7099 | 3 | 0 | 15 | 26.03 |
CN1SC=CC1=NCCO | Cn1sccc1=NCCO | false | CCCCC1CCCC1C | N=c1ccs[nH]1 | 158.226 | 40.8058 | -0.0204 | 4 | 1 | 20 | 37.52 |
NCC1CS(=O)(=O)N1C=C | C=CN1C(CN)CS1(=O)=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 162.214 | 38.6652 | -0.8974 | 3 | 1 | 20 | 63.4 |
N1C2C=CC1C1=C2SN=C1 | C1=CC2NC1c1cnsc12 | false | C1CC2C3CCC(C3)C2C1 | C1=CC2NC1c1cnsc12 | 150.206 | 39.8717 | 1.3983 | 3 | 1 | 16 | 24.92 |
CCC(C)NC1=CN=CS1 | CCC(C)Nc1cncs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 156.254 | 45.4897 | 2.3535 | 3 | 1 | 22 | 24.92 |
CN1SC(C)=C2N=CN=C12 | Cc1sn(C)c2ncnc1-2 | false | CC1CC(C)C2CCCC12 | c1nc2cs[nH]c-2n1 | 153.21 | 40.239 | 1.28982 | 4 | 0 | 17 | 30.71 |
CC(C=O)=CS(=O)(=O)C=O | CC(C=O)=CS(=O)(=O)C=O | true | CCC(C)CC(C)(C)CC | 162.166 | 35.4913 | -0.3059 | 4 | 0 | 16 | 68.28 | |
CC1C(=COS1(=O)=O)C#N | CC1C(C#N)=COS1(=O)=O | false | CCC1CCC(C)(C)C1C | O=S1(=O)CC=CO1 | 159.166 | 33.1628 | 0.14238 | 4 | 0 | 15 | 67.16 |
NN1C2CN(C2)CS1(=O)=O | NN1C2CN(C2)CS1(=O)=O | true | CC1C2CC(C2)CC1(C)C | O=S1(=O)CN2CC(C2)N1 | 163.202 | 35.1742 | -1.8528 | 4 | 1 | 19 | 66.64 |
CC12CC=CC1OS2(=O)=O | CC12CC=CC1OS2(=O)=O | true | CC1(C)CC2CCCC21C | O=S1(=O)OC2C=CCC21 | 160.194 | 35.9548 | 0.4336 | 3 | 0 | 18 | 43.37 |
NN=C1CCC2=C1N=CS2 | NN=C1CCc2scnc21 | false | CCC1CCC2CCCC12 | N=C1CCc2scnc21 | 153.21 | 41.1594 | 0.7521 | 4 | 1 | 17 | 51.27 |
C1CC(C1)OC1=CSN=C1 | c1nscc1OC1CCC1 | false | C1CCC(CC2CCC2)C1 | c1nscc1OC1CCC1 | 155.222 | 40.381 | 2.0744 | 3 | 0 | 19 | 22.12 |
O=CC1=NSN=C1C1CC1 | O=Cc1nsnc1C1CC1 | false | CCC1CCCC1C1CC1 | c1nsnc1C1CC1 | 154.194 | 37.2715 | 1.228 | 4 | 0 | 16 | 42.85 |
C1COC(C1)C1=NC=CS1 | c1csc(C2CCCO2)n1 | false | C1CCC(C2CCCC2)C1 | c1csc(C2CCCO2)n1 | 155.222 | 40.041 | 1.9946 | 3 | 0 | 19 | 22.12 |
CN1C2CC(O)C2NC1=S | CN1C(=S)NC2C(O)CC21 | false | CC1CC2C(C)CC2C1C | S=C1NC2CCC2N1 | 158.226 | 41.6965 | -0.6919 | 2 | 2 | 20 | 35.5 |
CC1=CCN2C(=N)SC=C12 | CC1=CCn2c1csc2=N | false | CC1CCC2C(C)CCC12 | N=c1scc2n1CC=C2 | 152.222 | 41.8147 | 1.44597 | 3 | 1 | 18 | 28.78 |
ON=C1CCC(=C)S1(=O)=O | C=C1CCC(=NO)S1(=O)=O | false | CCC1CCC(C)C1(C)C | C=C1CCC(=N)S1(=O)=O | 161.182 | 36.5153 | 0.4964 | 4 | 1 | 17 | 66.73 |
CC=CS(=O)(=O)NC(C)=N | CC=CS(=O)(=O)NC(C)=N | true | CCCC(C)(C)CC(C)C | 162.214 | 40.2702 | 0.43657 | 3 | 2 | 20 | 70.02 | |
CN1SC2=C(C=CO2)C1=O | Cn1sc2occc2c1=O | false | CC1CC2CCCC2C1C | O=c1[nH]sc2occc12 | 155.178 | 39.332 | 1.193 | 4 | 0 | 15 | 35.14 |
CCC1=C(SC=C1C)C=C | C=Cc1scc(C)c1CC | false | CCC1CCC(C)C1CC | c1ccsc1 | 152.262 | 48.525 | 3.26192 | 1 | 0 | 22 | 0 |
OC1C2COC2CS1(=O)=O | O=S1(=O)CC2OCC2C1O | false | CC1C2CCC2CC1(C)C | O=S1(=O)CC2COC2C1 | 164.182 | 33.0236 | -1.2518 | 4 | 1 | 18 | 63.6 |
NS(=O)(=O)C1CNCCO1 | NS(=O)(=O)C1CNCCO1 | true | CC(C)(C)C1CCCCC1 | C1COCCN1 | 166.202 | 35.7169 | -1.7792 | 4 | 2 | 20 | 81.42 |
C1CC2C(C1)C1=CSC=C21 | c1scc2c1C1CCCC21 | false | C1CC2C(C1)C1CCCC21 | c1scc2c1C1CCCC21 | 150.246 | 43.652 | 3.1128 | 1 | 0 | 20 | 0 |
CN=C(N)CCS(N)(=O)=O | CN=C(N)CCS(N)(=O)=O | true | CCC(C)CCC(C)(C)C | 165.218 | 40.1376 | -1.348 | 3 | 2 | 21 | 98.54 | |
CN(N=C)S(=O)(=O)C1CN1 | C=NN(C)S(=O)(=O)C1CN1 | false | CCC(C)C(C)(C)C1CC1 | C1CN1 | 163.202 | 38.0225 | -1.2071 | 4 | 1 | 19 | 71.68 |
CN(C=NCC=O)C(N)=S | CN(C=NCC=O)C(N)=S | true | CCCCCC(C)C(C)C | 159.214 | 43.9714 | -0.611 | 3 | 1 | 19 | 58.69 | |
CNC1=CC(C)=C(Cl)C=N1 | CNc1cc(C)c(Cl)cn1 | false | CCC1CCC(C)C(C)C1 | c1ccncc1 | 156.616 | 43.5307 | 2.08512 | 2 | 1 | 19 | 24.92 |
CNC1CCS(=O)(=O)C1=O | CNC1CCS(=O)(=O)C1=O | true | CCC1CCC(C)(C)C1C | O=C1CCCS1(=O)=O | 163.198 | 36.2585 | -1.0805 | 4 | 1 | 19 | 63.24 |
O=CC1=CNS(=O)(=O)NC1 | O=CC1=CNS(=O)(=O)NC1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)NC=CCN1 | 162.17 | 34.2052 | -1.4932 | 3 | 2 | 16 | 75.27 |
CCC1=C(CC#C)N=NS1 | C#CCc1nnsc1CC | false | CCCC1CCCC1CC | c1csnn1 | 152.222 | 41.824 | 1.2762 | 3 | 0 | 18 | 25.78 |
OC1C2CCOC1S2(=O)=O | O=S1(=O)C2CCOC1C2O | false | CC1C2CCCC1C2(C)C | O=S1(=O)C2CCOC1C2 | 164.182 | 33.0716 | -1.1093 | 4 | 1 | 18 | 63.6 |
CS(=O)(=O)C1=NCC=NN1 | CS(=O)(=O)C1=NCC=NN1 | true | CC(C)(C)C1CCCCC1 | C1=NCC=NN1 | 161.186 | 38.7735 | -1.024 | 5 | 1 | 17 | 70.89 |
CNC1=CC=CN1C(N)=S | CNc1cccn1C(N)=S | false | CCC1CCCC1C(C)C | c1cc[nH]c1 | 155.226 | 46.1621 | 0.6215 | 3 | 2 | 19 | 42.98 |
NC1=CSN=C1C(=C)C=O | C=C(C=O)c1nscc1N | false | CCC(C)C1CCCC1C | c1cnsc1 | 154.194 | 41.6244 | 0.9374 | 4 | 1 | 16 | 55.98 |
NS(=O)(=O)CCC1(O)CC1 | NS(=O)(=O)CCC1(O)CC1 | true | CC(C)(C)CCC1(C)CC1 | C1CC1 | 165.214 | 36.775 | -0.8101 | 3 | 2 | 21 | 80.39 |
CC(=C)C1=NSC(C)=C1Cl | C=C(C)c1nsc(C)c1Cl | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 173.668 | 46.569 | 3.13802 | 2 | 0 | 18 | 12.89 |
NS(=O)(=O)C1NCC1C=C | C=CC1CNC1S(N)(=O)=O | false | CCC1CCC1C(C)(C)C | C1CNC1 | 162.214 | 38.5849 | -0.9936 | 3 | 2 | 20 | 72.19 |
NC1=C(CN2CC2)SC=N1 | Nc1ncsc1CN1CC1 | false | CC1CCCC1CC1CC1 | c1ncc(CN2CC2)s1 | 155.226 | 41.8034 | 0.5409 | 4 | 1 | 19 | 41.92 |
OS(=O)(=O)C1CC=CC=C1 | O=S(=O)(O)C1C=CC=CC1 | false | CC(C)(C)C1CCCCC1 | C1=CCCC=C1 | 160.194 | 38.2336 | 0.7589 | 2 | 1 | 18 | 54.37 |
C=COC1=CN=C(S1)C#N | C=COc1cnc(C#N)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 152.178 | 37.654 | 1.53708 | 4 | 0 | 14 | 45.91 |
NCC1=CC(=O)OC=C1Cl | NCc1cc(=O)occ1Cl | false | CCC1CC(C)CCC1C | O=c1cccco1 | 159.572 | 37.8794 | 0.7519 | 3 | 1 | 16 | 56.23 |
CC12CC1CCCS2(=O)=O | CC12CC1CCCS2(=O)=O | true | CC1(C)CCCC2CC21C | O=S1(=O)CCCC2CC21 | 160.238 | 39.5328 | 0.9736 | 2 | 0 | 22 | 34.14 |
ONC1=NSC(CC#C)=C1 | C#CCc1cc(NO)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 154.194 | 40.0602 | 1.1199 | 4 | 2 | 16 | 45.15 |
CS(=O)(=O)NN=CC=CN | CS(=O)(=O)NN=CC=CN | true | CCCCCCC(C)(C)C | 163.202 | 39.7989 | -1.0062 | 4 | 2 | 19 | 84.55 | |
CCCC1=C(NC)C=NS1 | CCCc1sncc1NC | false | CCCC1CCCC1CC | c1cnsc1 | 156.254 | 45.6557 | 2.1373 | 3 | 1 | 22 | 24.92 |
CC(CN)OS(=O)(=O)C#C | C#CS(=O)(=O)OC(C)CN | false | CCC(C)CC(C)(C)CC | 163.198 | 37.3542 | -0.7293 | 4 | 1 | 19 | 69.39 | |
NC1=C(CNC=O)SC=C1 | Nc1ccsc1CNC=O | false | CCCCC1CCCC1C | c1ccsc1 | 156.21 | 41.6351 | 0.5763 | 3 | 2 | 18 | 55.12 |
CC1=C(Cl)C(NN=C)=NS1 | C=NNc1nsc(C)c1Cl | false | CCCC1CCC(C)C1C | c1cnsc1 | 175.644 | 45.0327 | 2.13242 | 4 | 1 | 16 | 37.28 |
CCC(=O)C1CS(=O)(=O)C1 | CCC(=O)C1CS(=O)(=O)C1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCC1 | 162.21 | 37.4418 | 0.0101 | 3 | 0 | 20 | 51.21 |
CC1=CN2N=CSC2=C1Cl | Cc1cn2ncsc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2scnn2c1 | 172.64 | 42.816 | 2.35762 | 3 | 0 | 15 | 17.3 |
CCNC1=C(N=CS1)C#N | CCNc1scnc1C#N | false | CCCC1CCCC1CC | c1cscn1 | 153.21 | 40.9927 | 1.44658 | 4 | 1 | 17 | 48.71 |
C=NNC1CCCS1(=O)=O | C=NNC1CCCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCCC1 | 162.214 | 39.4935 | -0.2737 | 4 | 1 | 20 | 58.53 |
CCC=CN1SC(=N)N=C1 | CCC=Cn1cnc(=N)s1 | false | CCCCC1CCC(C)C1 | N=c1nc[nH]s1 | 155.226 | 41.5797 | 1.30477 | 4 | 1 | 19 | 41.67 |
OC1=CC(C#C)=C(S1)C#C | C#Cc1cc(O)sc1C#C | false | CCC1CC(C)CC1CC | c1ccsc1 | 148.186 | 41.8538 | 1.4163 | 2 | 1 | 14 | 20.23 |
CC(C#C)C1=NNC(=N)S1 | C#CC(C)c1n[nH]c(=N)s1 | false | CCC(C)C1CCC(C)C1 | N=c1[nH]ncs1 | 153.21 | 39.5674 | 0.68737 | 3 | 2 | 17 | 52.53 |
CNS(=O)(=O)C(C=C)C#N | C=CC(C#N)S(=O)(=O)NC | false | CCC(CC)C(C)(C)CC | 160.198 | 37.5775 | -0.38622 | 3 | 1 | 18 | 69.96 | |
CC(C)(C)C1=NC(=N)NS1 | CC(C)(C)c1nc(=N)[nH]s1 | false | CC1CCC(C(C)(C)C)C1 | N=c1ncs[nH]1 | 157.242 | 41.0194 | 1.24817 | 3 | 2 | 21 | 52.53 |
C1NC(C=C1)C1=NC=CS1 | C1=CC(c2nccs2)NC1 | false | C1CCC(C2CCCC2)C1 | C1=CC(c2nccs2)NC1 | 152.222 | 41.9977 | 1.3436 | 3 | 1 | 18 | 24.92 |
CN(C)C1=NSC=C1CN | CN(C)c1nscc1CN | false | CCC1CCCC1C(C)C | c1cnsc1 | 157.242 | 44.3324 | 0.6678 | 4 | 1 | 21 | 42.15 |
N=C1SN=C(C#C)N1C=O | C#Cc1nsc(=N)n1C=O | false | CCC1CCC(C)C1CC | N=c1[nH]cns1 | 153.166 | 36.0422 | -0.55633 | 5 | 1 | 13 | 58.74 |
CNCC1=CSC(O1)=NN | CNCc1csc(=NN)o1 | false | CCCC1CCC(CC)C1 | N=c1occs1 | 159.214 | 39.0991 | -0.1651 | 5 | 2 | 19 | 63.55 |
CC1=C2C(CS2(=O)=O)=NN1 | Cc1[nH]nc2c1S(=O)(=O)C2 | false | CC1CCC2CC(C)(C)C12 | O=S1(=O)Cc2n[nH]cc21 | 158.182 | 34.2145 | 0.00542 | 3 | 1 | 16 | 62.82 |
COC1=CSC2=C1C=NS2 | COc1csc2sncc12 | false | CCC1CCC2CCCC12 | c1cc2cnsc2s1 | 171.246 | 44.049 | 2.3664 | 4 | 0 | 15 | 22.12 |
CC(O)C1=CS(=O)(=O)NC1 | CC(O)C1=CS(=O)(=O)NC1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)C=CCN1 | 163.198 | 36.6863 | -0.8159 | 3 | 2 | 19 | 66.4 |
C=C1OS(=O)(=O)C=C1C#C | C#CC1=CS(=O)(=O)OC1=C | false | CCC1CC(C)(C)CC1C | C=C1C=CS(=O)(=O)O1 | 156.162 | 36.0608 | 0.3772 | 3 | 0 | 14 | 43.37 |
C=C1OCCC2=NSC=C12 | C=C1OCCc2nscc21 | false | CC1CCCC2CCCC12 | C=C1OCCc2nscc21 | 153.206 | 40.804 | 1.6865 | 3 | 0 | 17 | 22.12 |
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