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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1CNS(=O)(=O)COC1 | NC1CNS(=O)(=O)COC1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)COCCCN1 | 166.202 | 35.7169 | -1.7792 | 4 | 2 | 20 | 81.42 |
ClC1=C2C(CN2C=C1)C=O | O=CC1Cn2ccc(Cl)c21 | false | CCC1CC2CCC(C)C12 | c1cc2n(c1)CC2 | 155.584 | 38.247 | 1.4376 | 2 | 0 | 16 | 22 |
CC(=C)C1=C(CN)N=NS1 | C=C(C)c1snnc1CN | false | CCC1CCCC1C(C)C | c1csnn1 | 155.226 | 42.5084 | 1.0299 | 4 | 1 | 19 | 51.8 |
O=S1(=O)N=CC=C1C1CO1 | O=S1(=O)N=CC=C1C1CO1 | true | CC1(C)CCCC1C1CC1 | O=S1(=O)N=CC=C1C1CO1 | 159.166 | 35.2348 | -0.3167 | 3 | 0 | 15 | 59.03 |
CC1=C(O)SC(NC=O)=C1 | Cc1cc(NC=O)sc1O | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 157.194 | 40.4075 | 1.33042 | 3 | 2 | 17 | 49.33 |
CNC1=C(O)SC(CO)=C1 | CNc1cc(CO)sc1O | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 159.21 | 41.4533 | 0.9877 | 4 | 3 | 19 | 52.49 |
COC(C)C1=C(C)SC=N1 | COC(C)c1ncsc1C | false | CCC(C)C1CCCC1C | c1cscn1 | 157.238 | 42.275 | 2.15892 | 3 | 0 | 21 | 22.12 |
CC(C=C)C1=NC(=O)SN1 | C=CC(C)c1nc(=O)s[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1nc[nH]s1 | 156.21 | 41.3467 | 1.1209 | 3 | 1 | 18 | 45.75 |
CC(C(N)=O)C1=CSC=C1 | CC(C(N)=O)c1ccsc1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 155.222 | 41.9284 | 1.3369 | 2 | 1 | 19 | 43.09 |
CNC1=C(C)C(Cl)=C(C)S1 | CNc1sc(C)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 175.684 | 48.3497 | 3.06004 | 2 | 1 | 20 | 12.03 |
O=C1C2CC(CO2)S1(=O)=O | O=C1C2CC(CO2)S1(=O)=O | true | CC1C2CCC(C2)C1(C)C | O=C1C2CC(CO2)S1(=O)=O | 162.166 | 32.0718 | -0.9011 | 4 | 0 | 16 | 60.44 |
O1C=CC=C1C1=NN=CS1 | c1coc(-c2nncs2)c1 | false | C1CCC(C2CCCC2)C1 | c1coc(-c2nncs2)c1 | 152.178 | 37.611 | 1.7981 | 4 | 0 | 14 | 38.92 |
O=C1SNC2=C1C=CN=N2 | O=c1s[nH]c2nnccc12 | false | CC1CCC2CCCCC12 | O=c1s[nH]c2nnccc12 | 153.166 | 38.0357 | 0.3796 | 4 | 1 | 13 | 58.64 |
CN(C)N1C=C(C)C(Cl)=C1 | Cc1cn(N(C)C)cc1Cl | false | CC(C)C1CC(C)C(C)C1 | c1cc[nH]c1 | 158.632 | 44.244 | 1.64752 | 2 | 0 | 21 | 8.17 |
CC1=C(CO)C=CS1(=O)=O | CC1=C(CO)C=CS1(=O)=O | true | CCC1CCC(C)(C)C1C | O=S1(=O)C=CC=C1 | 160.194 | 37.8456 | 0.1948 | 3 | 1 | 18 | 54.37 |
CNCC(N)S(=O)(=O)NC | CNCC(N)S(=O)(=O)NC | true | CCCC(C)C(C)(C)CC | 167.234 | 39.8816 | -1.9602 | 4 | 3 | 23 | 84.22 | |
CS(=O)(=O)CC(=C)OC=O | C=C(CS(C)(=O)=O)OC=O | false | CCCC(C)CC(C)(C)C | 164.182 | 35.9998 | -0.2823 | 4 | 0 | 18 | 60.44 | |
CC(CO)C1=NSC=C1Cl | CC(CO)c1nscc1Cl | false | CCC(C)C1CCCC1C | c1cnsc1 | 177.656 | 42.6248 | 1.8923 | 3 | 1 | 18 | 33.12 |
COC1=C(CC=C)C=CS1 | C=CCc1ccsc1OC | false | CCCC1CCCC1CC | c1ccsc1 | 154.234 | 44.772 | 2.4852 | 2 | 0 | 20 | 9.23 |
COC1OCC2=NSC=C12 | COC1OCc2nscc21 | false | CCC1CCC2CCCC12 | c1snc2c1COC2 | 157.194 | 36.653 | 1.3183 | 4 | 0 | 17 | 31.35 |
NC1=CC(=O)C2=NSC=C12 | NC1=CC(=O)c2nscc21 | false | CC1CC(C)C2CCCC12 | O=C1C=Cc2csnc21 | 152.178 | 38.6089 | 0.639 | 4 | 1 | 14 | 55.98 |
CC1=C(Cl)C(C=CN1)=NO | Cc1[nH]ccc(=NO)c1Cl | false | CCC1CCCC(C)C1C | N=c1cc[nH]cc1 | 158.588 | 37.8892 | 1.26642 | 2 | 2 | 17 | 48.38 |
CNC=CS(=O)(=O)OC=C | C=COS(=O)(=O)C=CNC | false | CCCCC(C)(C)CCC | 163.198 | 38.4015 | 0.1669 | 4 | 1 | 19 | 55.4 | |
CNN1C(O)=CC(Cl)=C1N | CNn1c(O)cc(Cl)c1N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 161.592 | 40.8039 | 0.6026 | 4 | 3 | 18 | 63.21 |
CNCC1=C(NC)SC=N1 | CNCc1ncsc1NC | false | CCCC1CCCC1CC | c1cscn1 | 157.242 | 44.4244 | 0.9042 | 4 | 2 | 21 | 36.95 |
CCN1CCN(C=O)C1=S | CCN1CCN(C=O)C1=S | true | CCC1CCC(CC)C1C | S=C1NCCN1 | 158.226 | 42.615 | 0.0652 | 2 | 0 | 20 | 23.55 |
CC1C2C(N)C2NS1(=O)=O | CC1C2C(N)C2NS1(=O)=O | true | CC1C2CC(C)(C)C(C)C12 | O=S1(=O)CC2CC2N1 | 162.214 | 36.7709 | -1.3664 | 3 | 2 | 20 | 72.19 |
CC#CC1=C(N)C(Cl)=CO1 | CC#Cc1occ(Cl)c1N | false | CCCC1CCC(C)C1C | c1ccoc1 | 155.584 | 40.6824 | 1.8866 | 2 | 1 | 16 | 39.16 |
CONS(=O)(=O)NC(C)=C | C=C(C)NS(=O)(=O)NOC | false | CCCC(C)(C)CC(C)C | 166.202 | 37.0142 | -0.4946 | 3 | 2 | 20 | 67.43 | |
CC1=CSC2=C1NC1CC21 | Cc1csc2c1NC1CC21 | false | CC1CCC2C1CC1CC12 | c1cc2c(s1)C1CC1N2 | 151.234 | 43.8247 | 2.33792 | 2 | 1 | 19 | 12.03 |
CCC1CN(C1)NC(N)=S | CCC1CN(NC(N)=S)C1 | false | CCC1CC(CC(C)C)C1 | C1CNC1 | 159.258 | 45.2751 | 0.0764 | 2 | 2 | 23 | 41.29 |
CC1(OC=CS1(=O)=O)C=C | C=CC1(C)OC=CS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)C=COC1 | 160.194 | 37.7468 | 0.8048 | 3 | 0 | 18 | 43.37 |
CNCC=CC1=NN=CS1 | CNCC=Cc1nncs1 | false | CCCCCC1CCCC1 | c1nncs1 | 155.226 | 42.8697 | 0.7707 | 4 | 1 | 19 | 37.81 |
CC(=C)N1SC(=N)N=C1C | C=C(C)n1sc(=N)nc1C | false | CC1CC(C)C(C(C)C)C1 | N=c1nc[nH]s1 | 155.226 | 41.6997 | 1.22309 | 4 | 1 | 19 | 41.67 |
CCC(=C)N1SC=NC1=N | C=C(CC)n1scnc1=N | false | CCC(C)C1CCCC1C | N=c1ncs[nH]1 | 155.226 | 41.5797 | 1.30477 | 4 | 1 | 19 | 41.67 |
CCC1=CC(O)=C(S1)C=C | C=Cc1sc(CC)cc1O | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 154.234 | 45.4528 | 2.6591 | 2 | 1 | 20 | 20.23 |
CCCCS(=O)(=O)C1CO1 | CCCCS(=O)(=O)C1CO1 | true | CCCCC(C)(C)C1CC1 | C1CO1 | 164.226 | 38.4348 | 0.5576 | 3 | 0 | 22 | 46.67 |
CC1=CCCC2=C1C=CS2 | CC1=CCCc2sccc21 | false | CC1CCCC2CCCC12 | C1=Cc2ccsc2CC1 | 150.246 | 46.291 | 3.0976 | 1 | 0 | 20 | 0 |
CN1CCNS(=O)(=O)C=N1 | CN1CCNS(=O)(=O)C=N1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)C=NNCCN1 | 163.202 | 38.0445 | -1.2055 | 4 | 1 | 19 | 61.77 |
ON1C(C=C)=NCS1(=O)=O | C=CC1=NCS(=O)(=O)N1O | false | CCC1CCC(C)(C)C1C | O=S1(=O)CN=CN1 | 162.17 | 35.0443 | -0.437 | 4 | 1 | 16 | 69.97 |
CNC(C#N)C1=CSN=N1 | CNC(C#N)c1csnn1 | false | CCC(CC)C1CCCC1 | c1csnn1 | 154.198 | 37.3227 | 0.32218 | 5 | 1 | 16 | 61.6 |
CC(CO)CCS(N)(=O)=O | CC(CO)CCS(N)(=O)=O | true | CCC(C)CCC(C)(C)C | 167.23 | 38.841 | -0.7066 | 3 | 2 | 23 | 80.39 | |
CC1C(CCS1(=O)=O)C=C | C=CC1CCS(=O)(=O)C1C | false | CCC1CCC(C)(C)C1C | O=S1(=O)CCCC1 | 160.238 | 41.5528 | 0.9956 | 2 | 0 | 22 | 34.14 |
C=C1CS(=O)(=O)CC11CC1 | C=C1CS(=O)(=O)CC12CC2 | false | CC1CC(C)(C)CC12CC2 | C=C1CS(=O)(=O)CC12CC2 | 158.222 | 39.4608 | 0.7512 | 2 | 0 | 20 | 34.14 |
ClC1=C2NCC=CN2C=C1 | Clc1ccn2c1NCC=C2 | false | CC1CCC2CCCCC12 | C1=Cn2cccc2NC1 | 154.6 | 43.2617 | 2.0377 | 2 | 1 | 17 | 16.96 |
NC(=S)N(C=C)N=CC=C | C=CC=NN(C=C)C(N)=S | false | CCCCC(CC)C(C)C | 155.226 | 47.5104 | 0.8473 | 2 | 1 | 19 | 41.62 | |
NCCC1=C(CN)SC=N1 | NCCc1ncsc1CN | false | CCCC1CCCC1CC | c1cscn1 | 157.242 | 42.7638 | 0.103 | 4 | 2 | 21 | 64.93 |
N#CC1CC2=C(O1)N=CS2 | N#CC1Cc2scnc2O1 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)CCO2 | 152.178 | 35.847 | 0.97018 | 4 | 0 | 14 | 45.91 |
C=C1CCC2=C(C1)N=CS2 | C=C1CCc2scnc2C1 | false | CC1CCC2CCCC2C1 | C=C1CCc2scnc2C1 | 151.234 | 43.279 | 2.188 | 2 | 0 | 19 | 12.89 |
C=CN1C2CC2NS1(=O)=O | C=CN1C2CC2NS1(=O)=O | true | CCC1C2CC2CC1(C)C | O=S1(=O)NC2CC2N1 | 160.198 | 36.2845 | -0.5792 | 2 | 1 | 18 | 49.41 |
OCCC(O)C1=CSN=C1 | OCCC(O)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 159.21 | 38.7766 | 0.5589 | 4 | 2 | 19 | 53.35 |
CC(=C)C1=CSC(O)=C1N | C=C(C)c1csc(O)c1N | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 155.222 | 45.1042 | 2.069 | 3 | 2 | 19 | 46.25 |
OS(=O)(=O)C1C2CCNC12 | O=S(=O)(O)C1C2CCNC21 | false | CC(C)(C)C1C2CCCC21 | C1CC2CC2N1 | 163.198 | 35.2343 | -0.7655 | 3 | 2 | 19 | 66.4 |
NC1=C(N)C2=C(CCN2)S1 | Nc1sc2c(c1N)NCC2 | false | CC1CC2CCCC2C1C | c1cc2c(s1)CCN2 | 155.226 | 45.3375 | 0.8805 | 4 | 3 | 19 | 64.07 |
CC(C=C(C)C)S(O)(=O)=O | CC(C)=CC(C)S(=O)(=O)O | false | CC(C)CC(C)C(C)(C)C | 164.226 | 40.4416 | 1.2289 | 2 | 1 | 22 | 54.37 | |
NC1COC1CNC(N)=S | NC(=S)NCC1OCC1N | false | CC(C)CCC1CCC1C | C1COC1 | 161.23 | 42.5035 | -1.4543 | 3 | 3 | 21 | 73.3 |
CN1CC(=C)C2=C1SC=C2 | C=C1CN(C)c2sccc21 | false | CC1CC(C)C2CCCC12 | C=C1CNc2sccc21 | 151.234 | 46.623 | 2.2111 | 2 | 0 | 19 | 3.24 |
CN1C2COC=C2NC1=S | CN1C(=S)NC2=COCC21 | false | CC1CC2CCCC2C1C | S=C1NC2=COCC2N1 | 156.21 | 41.3197 | 0.0465 | 2 | 1 | 18 | 24.5 |
CC(=CN)S(=O)(=O)OC=C | C=COS(=O)(=O)C(C)=CN | false | CCCC(C)(C)C(C)CC | 163.198 | 38.1462 | 0.2963 | 4 | 1 | 19 | 69.39 | |
CC(O)C(N)C1=CN=NS1 | CC(O)C(N)c1cnns1 | false | CC(C)C(C)C1CCCC1 | c1csnn1 | 159.214 | 38.5182 | -0.0813 | 5 | 2 | 19 | 72.03 |
CCNCC(C)NC(N)=S | CCNCC(C)NC(N)=S | true | CCCCC(C)CC(C)C | 161.274 | 47.9268 | -0.1824 | 2 | 3 | 25 | 50.08 | |
CC1C(=NNS1(=O)=O)C#N | CC1C(C#N)=NNS1(=O)=O | false | CCC1CCC(C)(C)C1C | O=S1(=O)CC=NN1 | 159.17 | 34.5655 | -0.81252 | 4 | 1 | 15 | 82.32 |
O=S1(=O)OCC1C=CC#C | C#CC=CC1COS1(=O)=O | false | CCCCC1CCC1(C)C | O=S1(=O)CCO1 | 158.178 | 36.6328 | -0.0956 | 3 | 0 | 16 | 43.37 |
CN(C(N)=S)C(=C)C(C)=O | C=C(C(C)=O)N(C)C(N)=S | false | CC(C)C(C)C(C)C(C)C | 158.226 | 44.3694 | 0.2645 | 2 | 1 | 20 | 46.33 | |
CC1=C(OC=NO)SC=C1 | Cc1ccsc1OC=NO | false | CCCCC1CCCC1C | c1ccsc1 | 157.194 | 39.9625 | 1.85282 | 4 | 1 | 17 | 41.82 |
CCS(=O)(=O)N(OC)C=N | CCS(=O)(=O)N(C=N)OC | false | CCC(CC)C(C)(C)CC | 166.202 | 37.0925 | -0.19343 | 4 | 1 | 20 | 70.46 | |
NC(C=C)C1=CC(=O)SN1 | C=CC(N)c1cc(=O)s[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1cc[nH]s1 | 156.21 | 42.0651 | 0.6222 | 3 | 2 | 18 | 58.88 |
O=S1(=O)OC2CC2C2CN12 | O=S1(=O)OC2CC2C2CN21 | false | CC1(C)CC2CC2C2CC21 | O=S1(=O)OC2CC2C2CN21 | 161.182 | 32.3938 | -0.6659 | 3 | 0 | 17 | 46.38 |
OC1CC(=O)C2=C1C=CS2 | O=C1CC(O)c2ccsc21 | false | CC1CC(C)C2CCCC12 | O=C1CCc2ccsc21 | 154.19 | 38.2263 | 1.3679 | 3 | 1 | 16 | 37.3 |
OC1=C2NC(C=C)C2=CS1 | C=CC1Nc2c1csc2O | false | CCC1CC2C(C)CCC12 | c1scc2c1CN2 | 153.206 | 42.5445 | 2.1063 | 3 | 2 | 17 | 32.26 |
OC1=C2OCCCC2=NS1 | Oc1snc2c1OCCC2 | false | CC1CCC2CCCCC12 | c1snc2c1OCCC2 | 157.194 | 37.5948 | 1.1737 | 4 | 1 | 17 | 42.35 |
NCC1(CC1)NC(=S)NO | NCC1(NC(=S)NO)CC1 | false | CCC(C)CC1(CC)CC1 | C1CC1 | 161.23 | 41.6753 | -0.669 | 3 | 4 | 21 | 70.31 |
O=S1(=O)CCC11COCO1 | O=S1(=O)CCC12COCO2 | false | CC1(C)CCC12CCCC2 | O=S1(=O)CCC12COCO2 | 164.182 | 33.0388 | -0.4945 | 4 | 0 | 18 | 52.6 |
CC1=NSC(=N1)C(N)C#C | C#CC(N)c1nc(C)ns1 | false | CCC(C)C1CCC(C)C1 | c1ncsn1 | 153.21 | 40.4074 | 0.47952 | 4 | 1 | 17 | 51.8 |
COC(C)C1=CSC(=O)N1 | COC(C)c1csc(=O)[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 159.21 | 40.3637 | 1.1438 | 3 | 1 | 19 | 42.09 |
CN1CCN(O)S(=O)(=O)C1 | CN1CCN(O)S(=O)(=O)C1 | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CNCCN1 | 166.202 | 34.9093 | -1.0897 | 4 | 1 | 20 | 60.85 |
CC(O)C1=CC=C(CN)S1 | CC(O)c1ccc(CN)s1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 157.238 | 42.8442 | 1.2601 | 3 | 2 | 21 | 46.25 |
CC1COC2=C1SC(=N)N2 | CC1COc2[nH]c(=N)sc21 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]c2c(s1)CCO2 | 156.21 | 38.4344 | 1.05157 | 3 | 2 | 18 | 48.87 |
NCC1=C2CCCC2=CS1 | NCc1scc2c1CCC2 | false | CCC1CCC2CCCC12 | c1scc2c1CCC2 | 153.25 | 44.2354 | 1.6955 | 2 | 1 | 21 | 26.02 |
CC1CS(=O)(=O)C1N(C)C | CC1CS(=O)(=O)C1N(C)C | true | CC(C)C1C(C)CC1(C)C | O=S1(=O)CCC1 | 163.242 | 40.4258 | -0.0614 | 3 | 0 | 23 | 37.38 |
CC(C(N)=N)C1=CSC=C1 | CC(C(=N)N)c1ccsc1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 154.238 | 44.6481 | 1.78757 | 2 | 2 | 20 | 49.87 |
CN=C(C)N1SC=CC1=N | CN=C(C)n1sccc1=N | false | CCC(C)C1CCCC1C | N=c1ccs[nH]1 | 155.226 | 42.5947 | 0.92537 | 4 | 1 | 19 | 41.14 |
COCCNC1=CSC=N1 | COCCNc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 158.226 | 42.4797 | 1.2014 | 4 | 1 | 20 | 34.15 |
O=S1(=O)CC2C3CC3OC12 | O=S1(=O)CC2C3CC3OC21 | false | CC1(C)CC2C3CC3CC21 | O=S1(=O)CC2C3CC3OC21 | 160.194 | 34.0448 | -0.2242 | 3 | 0 | 18 | 43.37 |
OC1=CSC(=N1)C1CCO1 | Oc1csc(C2CCO2)n1 | false | CC1CCC(C2CCC2)C1 | c1csc(C2CCO2)n1 | 157.194 | 37.0888 | 1.3101 | 4 | 1 | 17 | 42.35 |
NN1C=C(OC=C)SC1=N | C=COc1cn(N)c(=N)s1 | false | CCCC1CC(C)C(C)C1 | N=c1[nH]ccs1 | 157.198 | 39.1391 | 0.26517 | 5 | 2 | 17 | 64.03 |
CC#CC(C)(O)S(O)(=O)=O | CC#CC(C)(O)S(=O)(=O)O | false | CCCC(C)(C)C(C)(C)C | 164.182 | 35.6224 | -0.394 | 3 | 2 | 18 | 74.6 | |
CC1=C(Cl)C2=C(CC=C2)N1 | Cc1[nH]c2c(c1Cl)C=CC2 | false | CC1CC2CCCC2C1C | C1=Cc2cc[nH]c2C1 | 153.612 | 43.2777 | 2.54582 | 0 | 1 | 18 | 15.79 |
NS(=O)(=O)C1=NC=CC1=O | NS(=O)(=O)C1=NC=CC1=O | true | CC1CCCC1C(C)(C)C | O=C1C=CN=C1 | 160.154 | 34.6892 | -1.2302 | 4 | 1 | 14 | 89.59 |
CCC1=NC(CC=O)=NS1 | CCc1nc(CC=O)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 156.21 | 39.055 | 0.8419 | 4 | 0 | 18 | 42.85 |
O=C1SN2CCCNC2=N1 | O=c1nc2n(s1)CCCN2 | false | CC1CC2CCCCC2C1 | O=c1nc2n(s1)CCCN2 | 157.198 | 39.4807 | 0.1204 | 5 | 1 | 17 | 46.92 |
O=S1(=O)CC2CC=CC2O1 | O=S1(=O)CC2CC=CC2O1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2CC=CC2O1 | 160.194 | 35.9068 | 0.2911 | 3 | 0 | 18 | 43.37 |
CN(C(N)=S)C(C)=CC=O | CC(=CC=O)N(C)C(N)=S | false | CCCC(C)C(C)C(C)C | 158.226 | 44.3694 | 0.2645 | 2 | 1 | 20 | 46.33 | |
CC(C=O)C1=NC(C)=NS1 | Cc1nsc(C(C)C=O)n1 | false | CCC(C)C1CCC(C)C1 | c1ncsn1 | 156.21 | 39.125 | 1.14892 | 4 | 0 | 18 | 42.85 |
CC(C)OS(=O)(=O)C=NN | CC(C)OS(=O)(=O)C=NN | true | CCCC(C)(C)CC(C)C | 166.202 | 37.8202 | -0.3568 | 5 | 1 | 20 | 81.75 | |
CN(C(C)=N)C1=NSC=C1 | CC(=N)N(C)c1ccsn1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 155.226 | 43.9177 | 1.57647 | 3 | 1 | 19 | 39.98 |
CC1C2C=CC1N2C(N)=S | CC1C2C=CC1N2C(N)=S | true | CC(C)C1C2CCC1C2C | C1=CC2CC1N2 | 154.238 | 44.5044 | 0.4887 | 1 | 1 | 20 | 29.26 |
OCC=CS(=O)(=O)NC=N | N=CNS(=O)(=O)C=CCO | false | CCCCC(C)(C)CCC | 164.186 | 37.065 | -0.98113 | 4 | 3 | 18 | 90.25 | |
CNC(=S)N(C)NCCO | CNC(=S)N(C)NCCO | true | CCCCC(C)C(C)CC | 163.246 | 44.5092 | -1.0806 | 3 | 3 | 23 | 47.53 | |
CC1=CC=CN1S(O)(=O)=O | Cc1cccn1S(=O)(=O)O | false | CC1CCCC1C(C)(C)C | c1cc[nH]c1 | 161.182 | 36.1156 | 0.44742 | 3 | 1 | 17 | 59.3 |
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