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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=S1(=O)CC(=CCO1)C#N | N#CC1=CCOS(=O)(=O)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CC=CCO1 | 159.166 | 33.4348 | -0.20362 | 4 | 0 | 15 | 67.16 |
ClC1=C2CCCC(O2)=C1Cl | Clc1c2oc(c1Cl)CCC2 | false | CC1C2CCCC(C2)C1C | c1cc2oc1CCC2 | 177.03 | 40.753 | 3.0751 | 1 | 0 | 16 | 13.14 |
CC(C)N(C=O)S(N)(=O)=O | CC(C)N(C=O)S(N)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 166.202 | 36.1462 | -0.9433 | 3 | 1 | 20 | 80.47 | |
CC1C(=C)C2NC2S1(=O)=O | C=C1C2NC2S(=O)(=O)C1C | false | CC1C2CC2C(C)(C)C1C | C=C1CS(=O)(=O)C2NC12 | 159.21 | 38.2335 | -0.3426 | 3 | 1 | 19 | 56.08 |
CC(C)C(C)C1=CSN=N1 | CC(C)C(C)c1csnn1 | false | CC(C)C(C)C1CCCC1 | c1csnn1 | 156.254 | 43.162 | 2.2976 | 3 | 0 | 22 | 25.78 |
CN1CCCNC(=S)N1C | CN1CCCNC(=S)N1C | true | CC1CCCCC(C)C1C | S=C1NCCCNN1 | 159.258 | 45.6107 | 0.0432 | 2 | 1 | 23 | 18.51 |
CC1(O)CN=CNS1(=O)=O | CC1(O)CN=CNS1(=O)=O | true | CC1(C)CCCCC1(C)C | O=S1(=O)CCN=CN1 | 164.186 | 36.0383 | -1.3438 | 4 | 2 | 18 | 78.76 |
CCNC1=NSN=C1CC | CCNc1nsnc1CC | false | CCCC1CCCC1CC | c1cnsn1 | 157.242 | 43.4507 | 1.5323 | 4 | 1 | 21 | 37.81 |
CC1CC(=C)CN1C(N)=S | C=C1CC(C)N(C(N)=S)C1 | false | CC1CC(C)C(C(C)C)C1 | C=C1CCNC1 | 156.254 | 46.7104 | 0.8804 | 1 | 1 | 22 | 29.26 |
CC1NC2=C(O)SC(C)=C12 | Cc1sc(O)c2c1C(C)N2 | false | CC1CC(C)C2C(C)CC12 | c1scc2c1CN2 | 155.222 | 42.7585 | 2.24862 | 3 | 2 | 19 | 32.26 |
NN=CC1=CN(O)C=C1Cl | NN=Cc1cn(O)cc1Cl | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 159.576 | 38.4079 | 0.6714 | 4 | 2 | 16 | 63.54 |
CC1=CN=C(C=O)C=C1Cl | Cc1cnc(C=O)cc1Cl | false | CCC1CCC(C)C(C)C1 | c1ccncc1 | 155.584 | 39.3715 | 1.85592 | 2 | 0 | 16 | 29.96 |
COC(=C)C(C)S(N)(=O)=O | C=C(OC)C(C)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 165.214 | 38.7182 | -0.1765 | 3 | 1 | 21 | 69.39 | |
NC1=C2C=CN=CC2=CS1 | Nc1scc2cnccc12 | false | CC1CCC2CCCCC12 | c1cc2cscc2cn1 | 150.206 | 44.0324 | 1.8785 | 3 | 1 | 16 | 38.91 |
CN(C=O)C1=CSC(C)=C1 | Cc1cc(N(C)C=O)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 155.222 | 43.523 | 1.64912 | 2 | 0 | 19 | 20.31 |
NS(=O)(=O)C(NC=O)C=C | C=CC(NC=O)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 164.186 | 36.2919 | -1.467 | 3 | 2 | 18 | 89.26 | |
ClC1=CSN2N=CCN=C12 | ClC1=CSN2N=CCN=C12 | true | CC1CCC2CCCCC12 | C1=CC2=NCC=NN2S1 | 173.628 | 44.16 | 1.4283 | 4 | 0 | 14 | 27.96 |
CNC(C)C1=C(O)SN=N1 | CNC(C)c1nnsc1O | false | CCC(C)C1CCCC1C | c1csnn1 | 159.214 | 39.0485 | 0.5241 | 5 | 2 | 19 | 58.04 |
CCS(=O)(=O)C(CO)CO | CCS(=O)(=O)C(CO)CO | true | CCC(CC)C(C)(C)CC | 168.214 | 37.4204 | -1.2257 | 4 | 2 | 22 | 74.6 | |
CNC1=C(C=CS1)C(N)=N | CNc1sccc1C(=N)N | false | CCC1CCCC1C(C)C | c1ccsc1 | 155.226 | 44.8818 | 1.07387 | 3 | 3 | 19 | 61.9 |
CC1CCC=NNS1(=O)=O | CC1CCC=NNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CCCC=NN1 | 162.214 | 39.2435 | 0.0739 | 3 | 1 | 20 | 58.53 |
CCNC(=S)NC=C(C)C | CCNC(=S)NC=C(C)C | true | CCCC(C)CCC(C)C | 158.27 | 48.8414 | 1.3941 | 1 | 2 | 24 | 24.06 | |
N#CCC=CC1=CSC=C1 | N#CCC=Cc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 149.218 | 43.583 | 2.67498 | 2 | 0 | 17 | 23.79 |
CC(CN)(CN)S(O)(=O)=O | CC(CN)(CN)S(=O)(=O)O | false | CCC(C)(CC)C(C)(C)C | 168.218 | 38.0624 | -1.4497 | 4 | 3 | 22 | 106.41 | |
CC1=C(O)C(C#N)=C(N)S1 | Cc1sc(N)c(C#N)c1O | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 154.194 | 39.8482 | 1.216 | 4 | 2 | 16 | 70.04 |
NC1=NC=C2NCC2=C1Cl | Nc1ncc2c(c1Cl)CN2 | false | CC1CCC2CCC2C1C | c1cc2c(cn1)NC2 | 155.588 | 40.9861 | 1.2427 | 3 | 2 | 16 | 50.94 |
NCCC1(O)CNS1(=O)=O | NCCC1(O)CNS1(=O)=O | true | CCCC1(C)CCC1(C)C | O=S1(=O)CCN1 | 166.202 | 35.5437 | -2.0432 | 4 | 3 | 20 | 92.42 |
COC1=CNC2=C1N=CS2 | COc1c[nH]c2scnc12 | false | CCC1CCC2CCCC12 | c1cc2ncsc2[nH]1 | 154.194 | 40.5227 | 1.633 | 3 | 1 | 16 | 37.91 |
CN1CCC(C)(N)S1(=O)=O | CN1CCC(C)(N)S1(=O)=O | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)CCCN1 | 164.23 | 38.7592 | -0.6734 | 3 | 1 | 22 | 63.4 |
CNC(=O)NC1=CC=CS1 | CNC(=O)Nc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 156.21 | 42.3974 | 1.4994 | 2 | 2 | 18 | 41.13 |
CC1=COS(=O)(=O)C1(C)C | CC1=COS(=O)(=O)C1(C)C | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)CC=CO1 | 162.21 | 37.8408 | 1.0288 | 3 | 0 | 20 | 43.37 |
NC12CCC1COS2(=O)=O | NC12CCC1COS2(=O)=O | true | CC1(C)CCC2CCC21C | O=S1(=O)OCC2CCC21 | 163.198 | 34.5142 | -0.5886 | 4 | 1 | 19 | 69.39 |
CC(CC1=NN=NS1)C=O | CC(C=O)Cc1nnns1 | false | CCC(C)CC1CCCC1 | c1nnns1 | 157.198 | 36.636 | 0.3106 | 5 | 0 | 17 | 55.74 |
CC1NCC(=C1)S(C)(=O)=O | CC1C=C(S(C)(=O)=O)CN1 | false | CC1CCC(C(C)(C)C)C1 | C1=CCNC1 | 161.226 | 40.3915 | -0.0934 | 3 | 1 | 21 | 46.17 |
CCCCS(=O)(=O)N(C)C | CCCCS(=O)(=O)N(C)C | true | CCCCC(C)(C)C(C)C | 165.258 | 42.3818 | 0.6779 | 2 | 0 | 25 | 37.38 | |
CC(=C)C1=CSC(C=O)=C1 | C=C(C)c1csc(C=O)c1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 152.218 | 44.4145 | 2.5937 | 2 | 0 | 18 | 17.07 |
CCC(=C)S(=O)(=O)C(N)=O | C=C(CC)S(=O)(=O)C(N)=O | false | CCC(C)C(C)(C)C(C)C | 163.198 | 37.9342 | 0.4036 | 3 | 1 | 19 | 77.23 | |
C1OC11CCC2=NSC=C12 | c1snc2c1C1(CC2)CO1 | false | C1CC2CCC3(CC3)C2C1 | c1snc2c1C1(CC2)CO1 | 153.206 | 38.065 | 1.3148 | 3 | 0 | 17 | 25.42 |
CC(C=O)=CS(=O)(=O)CO | CC(C=O)=CS(=O)(=O)CO | true | CCC(C)CC(C)(C)CC | 164.182 | 35.8266 | -0.5463 | 4 | 1 | 18 | 71.44 | |
CC1=C(C=CS1)C(=O)C#C | C#CC(=O)c1ccsc1C | false | CCC(C)C1CCCC1C | c1ccsc1 | 150.202 | 42.2195 | 1.87242 | 2 | 0 | 16 | 17.07 |
O=S1(=O)CC2(CC2)CCN1 | O=S1(=O)CC2(CCN1)CC2 | false | CC1(C)CCCC2(CC2)C1 | O=S1(=O)CC2(CCN1)CC2 | 161.226 | 38.0735 | 0.0897 | 2 | 1 | 21 | 46.17 |
COC(C=O)C1=NC=CS1 | COC(C=O)c1nccs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 157.194 | 37.928 | 1.0295 | 4 | 0 | 17 | 39.19 |
O=CS(=O)(=O)C(C#C)C#C | C#CC(C#C)S(=O)(=O)C=O | false | CCC(CC)C(C)(C)CC | 156.162 | 37.1243 | -0.7736 | 3 | 0 | 14 | 51.21 | |
CCC1=C(C#N)C(=N)SN1 | CCc1[nH]sc(=N)c1C#N | false | CCC1CCC(C)C1CC | N=c1cc[nH]s1 | 153.21 | 38.6174 | 0.98975 | 3 | 2 | 17 | 63.43 |
COC(=O)C1=C(C)C=NS1 | COC(=O)c1sncc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 157.194 | 38.1905 | 1.23812 | 4 | 0 | 17 | 39.19 |
CC#CC1=C(Cl)C=C(C)N1 | CC#Cc1[nH]c(C)cc1Cl | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 153.612 | 43.0917 | 2.34792 | 0 | 1 | 18 | 15.79 |
CC1=CC2=NSN=C2N=C1 | Cc1cnc2nsnc2c1 | false | CC1CCC2CCCC2C1 | c1cnc2nsnc2c1 | 151.194 | 39.947 | 1.39472 | 4 | 0 | 15 | 38.67 |
CCCCNC1=CSC=N1 | CCCCNc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 156.254 | 45.5117 | 2.3551 | 3 | 1 | 22 | 24.92 |
CC(C)C1=C(Cl)C(N)=CS1 | CC(C)c1scc(N)c1Cl | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 175.684 | 47.8304 | 3.1071 | 2 | 1 | 20 | 26.02 |
CC1CC2=C(C1)C(Cl)=CO2 | CC1Cc2occ(Cl)c2C1 | false | CC1CC2CCC(C)C2C1 | c1cc2c(o1)CCC2 | 156.612 | 40.29 | 2.6677 | 1 | 0 | 19 | 13.14 |
CC1=CC2=C(NCC2=C)S1 | C=C1CNc2sc(C)cc21 | false | CC1CC2CCC(C)C2C1 | C=C1CNc2sccc21 | 151.234 | 46.5797 | 2.49522 | 2 | 1 | 19 | 12.03 |
CCOC1=C(CC)C=NS1 | CCOc1sncc1CC | false | CCCC1CCCC1CC | c1cnsc1 | 157.238 | 42.661 | 2.1042 | 3 | 0 | 21 | 22.12 |
O=C1NC2=CSN=C2C=N1 | O=c1ncc2nscc2[nH]1 | false | CC1CCC2CCCC2C1 | O=c1ncc2nscc2[nH]1 | 153.166 | 38.0357 | 0.3796 | 4 | 1 | 13 | 58.64 |
CC1(CN1C(=S)NO)C=C | C=CC1(C)CN1C(=S)NO | false | CCC(C)C1CC1(C)CC | C1CN1 | 158.226 | 42.8282 | 0.5104 | 2 | 2 | 20 | 35.27 |
CC(N)=CC1=C(Cl)C=NN1 | CC(N)=Cc1[nH]ncc1Cl | false | CC(C)CC1CCCC1C | c1cn[nH]c1 | 157.604 | 41.4361 | 1.3826 | 2 | 2 | 18 | 54.7 |
CC=C(NC(N)=S)C1CO1 | CC=C(NC(N)=S)C1CO1 | true | CCC(CC(C)C)C1CC1 | C1CO1 | 158.226 | 43.4181 | 0.1222 | 2 | 2 | 20 | 50.58 |
ClC1=CN=CC2=CON=C12 | Clc1cncc2conc12 | false | CC1CCCC2CCCC12 | c1cc2nocc2cn1 | 154.556 | 36.814 | 1.8762 | 3 | 0 | 13 | 38.92 |
CC(OC=C)=NNC(N)=S | C=COC(C)=NNC(N)=S | false | CCCC(C)CCC(C)C | 159.214 | 44.3121 | 0.3131 | 3 | 2 | 19 | 59.64 | |
CCCN(C)S(=O)(=O)CC | CCCN(C)S(=O)(=O)CC | true | CCCC(C)C(C)(C)CC | 165.258 | 42.3818 | 0.6779 | 2 | 0 | 25 | 37.38 | |
ON1C(=S)NC=CC11CC1 | ON1C(=S)NC=CC12CC2 | false | CC1CCCC2(CC2)C1C | S=C1NC=CC2(CC2)N1 | 156.21 | 40.4642 | 0.612 | 2 | 2 | 18 | 35.5 |
ON1C2CCC2CS1(=O)=O | O=S1(=O)CC2CCC2N1O | false | CC1C2CCC2CC1(C)C | O=S1(=O)CC2CCC2N1 | 163.198 | 33.9243 | -0.2004 | 3 | 1 | 19 | 57.61 |
ON1C=NS(=O)(=O)C2CC12 | O=S1(=O)N=CN(O)C2CC21 | false | CC1CCC(C)(C)C2CC12 | O=S1(=O)N=CNC2CC21 | 162.17 | 33.2303 | -0.8098 | 4 | 1 | 16 | 69.97 |
CC1CC(C=C1)S(C)(=O)=O | CC1C=CC(S(C)(=O)=O)C1 | false | CC1CCC(C(C)(C)C)C1 | C1=CCCC1 | 160.238 | 41.5528 | 0.9956 | 2 | 0 | 22 | 34.14 |
CN(C)C1=CC(=CS1)C#N | CN(C)c1cc(C#N)cs1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 152.222 | 43.361 | 1.68578 | 3 | 0 | 18 | 27.03 |
OC(C#C)C1CS(=O)(=O)N1 | C#CC(O)C1CS(=O)(=O)N1 | false | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCN1 | 161.182 | 35.5503 | -1.7179 | 3 | 2 | 17 | 66.4 |
C=COC(=O)C1=CC=NS1 | C=COC(=O)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 155.178 | 37.7265 | 1.4434 | 4 | 0 | 15 | 39.19 |
CC(=O)OC1=C(N)SC=C1 | CC(=O)Oc1ccsc1N | false | CC(C)CC1CCCC1C | c1ccsc1 | 157.194 | 40.0404 | 1.2556 | 4 | 1 | 17 | 52.32 |
CC1=NN=C(S1)C=CNO | Cc1nnc(C=CNO)s1 | false | CCCCC1CCC(C)C1 | c1nncs1 | 157.198 | 38.6022 | 0.79602 | 5 | 2 | 17 | 58.04 |
C=C1CCN2CC2S1(=O)=O | C=C1CCN2CC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | C=C1CCN2CC2S1(=O)=O | 159.21 | 38.0378 | -0.0397 | 3 | 0 | 19 | 37.15 |
CCC1NC(=S)NC1C=O | CCC1NC(=S)NC1C=O | true | CCC1CC(C)CC1CC | S=C1NCCN1 | 158.226 | 42.8004 | -0.1898 | 2 | 2 | 20 | 41.13 |
CCC1=C(COC)SC=N1 | CCc1ncsc1COC | false | CCCC1CCCC1CC | c1cscn1 | 157.238 | 42.205 | 1.8519 | 3 | 0 | 21 | 22.12 |
CC(C)=COC1=CSC=C1 | CC(C)=COc1ccsc1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 154.234 | 44.378 | 3.0506 | 2 | 0 | 20 | 9.23 |
CS(=O)(=O)C=C(C=O)C#C | C#CC(C=O)=CS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 158.178 | 37.8238 | -0.253 | 3 | 0 | 16 | 51.21 | |
OCCC1=CSC(C=C)=N1 | C=Cc1nc(CCO)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 155.222 | 42.9948 | 1.3209 | 3 | 1 | 19 | 33.12 |
OS(=O)(=O)C=CC1CNC1 | O=S(=O)(O)C=CC1CNC1 | false | CC(C)(C)CCC1CCC1 | C1CNC1 | 163.198 | 37.0483 | -0.3927 | 3 | 2 | 19 | 66.4 |
CCC(CC)=CS(O)(=O)=O | CCC(=CS(=O)(=O)O)CC | false | CCC(CC)CC(C)(C)C | 164.226 | 40.2136 | 1.5781 | 2 | 1 | 22 | 54.37 | |
OC(C=C)S(=O)(=O)N1CC1 | C=CC(O)S(=O)(=O)N1CC1 | false | CCC(C)C(C)(C)C1CC1 | C1CN1 | 163.198 | 36.6966 | -0.8638 | 3 | 1 | 19 | 57.38 |
CC(C)(O)CC1=CSN=N1 | CC(C)(O)Cc1csnn1 | false | CC(C)(C)CC1CCCC1 | c1csnn1 | 158.226 | 39.9108 | 0.8515 | 4 | 1 | 20 | 46.01 |
CN=CN1C(C)CNC1=S | CN=CN1C(=S)NCC1C | false | CCCC1C(C)CCC1C | S=C1NCCN1 | 157.242 | 46.3177 | 0.2231 | 2 | 1 | 21 | 27.63 |
N#CC1=NOC2=C1SC=C2 | N#Cc1noc2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2oncc2s1 | 150.162 | 36.601 | 1.76098 | 4 | 0 | 12 | 49.82 |
CC1CC(C)C1S(C)(=O)=O | CC1CC(C)C1S(C)(=O)=O | true | CC1CC(C)C1C(C)(C)C | C1CCC1 | 162.254 | 41.5768 | 1.0755 | 2 | 0 | 24 | 34.14 |
NC(=S)N(O)C(C=C)C=C | C=CC(C=C)N(O)C(N)=S | false | CCC(CC)C(C)C(C)C | 158.226 | 44.5929 | 0.6618 | 2 | 2 | 20 | 49.49 | |
CCC(C)C1=NSC=C1O | CCC(C)c1nscc1O | false | CCC(C)C1CCCC1C | c1cnsc1 | 157.238 | 42.4848 | 2.3622 | 3 | 1 | 21 | 33.12 |
COS(=O)(=O)C(C=C)C=O | C=CC(C=O)S(=O)(=O)OC | false | CCC(CC)C(C)(C)CC | 164.182 | 35.9778 | -0.2839 | 4 | 0 | 18 | 60.44 | |
NC(=S)NNC(=O)CC=C | C=CCC(=O)NNC(N)=S | false | CCCC(C)CCC(C)C | 159.214 | 42.8778 | -0.5731 | 2 | 3 | 19 | 67.15 | |
CC#CC(=O)C1=CC=NS1 | CC#CC(=O)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 151.19 | 39.8945 | 1.3491 | 3 | 0 | 15 | 29.96 |
CCS(=O)(=O)C1CC(C)N1 | CCS(=O)(=O)C1CC(C)N1 | true | CCC(C)(C)C1CC(C)C1 | C1CNC1 | 163.242 | 40.4635 | 0.129 | 3 | 1 | 23 | 46.17 |
CN(C(N)=S)C(C)(C)C#C | C#CC(C)(C)N(C)C(N)=S | false | CCC(C)(C)C(C)C(C)C | 156.254 | 47.4604 | 0.5736 | 1 | 1 | 22 | 29.26 | |
NCC1CS(=O)(=O)NC=C1 | NCC1C=CNS(=O)(=O)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CCC=CN1 | 162.214 | 38.6069 | -0.992 | 3 | 2 | 20 | 72.19 |
CC1CCS(=O)(=O)C(O)C1 | CC1CCS(=O)(=O)C(O)C1 | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)CCCCC1 | 164.226 | 38.1916 | 0.1495 | 3 | 1 | 22 | 54.37 |
CC1CNS(=O)(=O)C2OC12 | CC1CNS(=O)(=O)C2OC12 | true | CC1CCC(C)(C)C2CC12 | O=S1(=O)NCCC2OC21 | 163.198 | 34.7475 | -0.7196 | 3 | 1 | 19 | 58.7 |
CC1CNNS(=O)(=O)C1N | CC1CNNS(=O)(=O)C1N | true | CC1CCCC(C)(C)C1C | O=S1(=O)CCCNN1 | 165.218 | 37.1976 | -1.6551 | 4 | 3 | 21 | 84.22 |
CON(CC#C)C(=S)NN | C#CCN(OC)C(=S)NN | false | CCCC(CC)C(C)CC | 159.214 | 42.4691 | -0.7688 | 3 | 2 | 19 | 50.52 | |
C(OC1CC1)C1=CN=CS1 | c1ncc(COC2CC2)s1 | false | C1CCC(CCC2CC2)C1 | c1ncc(COC2CC2)s1 | 155.222 | 39.925 | 1.8221 | 3 | 0 | 19 | 22.12 |
CC1=CSC2=NC(=N)ON12 | Cc1csc2nc(=N)on12 | false | CC1CC2CCC(C)C2C1 | N=c1nc2sccn2o1 | 155.182 | 35.9267 | 0.77669 | 5 | 1 | 15 | 54.29 |
CN1N=CC=CN(O)C1=S | CN1N=CC=CN(O)C1=S | true | CC1CCCCC(C)C1C | S=C1NC=CC=NN1 | 157.198 | 41.6185 | 0.4074 | 3 | 1 | 17 | 39.07 |
O=S(=O)(C1CC1)C1CCC1 | O=S(=O)(C1CCC1)C1CC1 | false | CC(C)(C1CCC1)C1CC1 | O=S(=O)(C1CCC1)C1CC1 | 160.238 | 39.5808 | 1.1161 | 2 | 0 | 22 | 34.14 |
O=CC1=CC=C(S1)C1CC1 | O=Cc1ccc(C2CC2)s1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CC2)c1 | 152.218 | 41.6815 | 2.438 | 2 | 0 | 18 | 17.07 |
O=C1C=CC2CN2S1(=O)=O | O=C1C=CC2CN2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=C1C=CC2CN2S1(=O)=O | 159.166 | 33.5608 | -0.9032 | 3 | 0 | 15 | 54.22 |
CC1=C(N)C=C(S1)C(O)=O | Cc1sc(C(=O)O)cc1N | false | CC(C)C1CC(C)C(C)C1 | c1ccsc1 | 157.194 | 40.4277 | 1.33692 | 3 | 2 | 17 | 63.32 |
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