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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
COC1=C(N=NS1)C1CC1 | COc1snnc1C1CC1 | false | CCC1CCCC1C1CC1 | c1snnc1C1CC1 | 156.21 | 38.436 | 1.4241 | 4 | 0 | 18 | 35.01 |
CC1NS(=O)(=O)C1NC=O | CC1NS(=O)(=O)C1NC=O | true | CCCC1C(C)CC1(C)C | O=S1(=O)CCN1 | 164.186 | 34.5052 | -1.62 | 3 | 2 | 18 | 75.27 |
C=C1CNC(=S)N(C1)C=O | C=C1CNC(=S)N(C=O)C1 | false | CCC1CC(C)CCC1C | C=C1CNC(=S)NC1 | 156.21 | 42.5107 | -0.1109 | 2 | 1 | 18 | 32.34 |
CC(N)C1=NSC(O)=C1C | Cc1c(C(C)N)nsc1O | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 158.226 | 41.1182 | 1.17682 | 4 | 2 | 20 | 59.14 |
O=CC1=NN2C=NSC2=C1 | O=Cc1cc2sncn2n1 | false | CCC1CC2CCCC2C1 | c1cc2sncn2n1 | 153.166 | 36.2515 | 0.6033 | 5 | 0 | 13 | 47.26 |
CC1=C2C(=C)CNC2=CS1 | C=C1CNc2csc(C)c21 | false | CC1CCC2CCC(C)C12 | C=C1CNc2cscc21 | 151.234 | 46.5797 | 2.49522 | 2 | 1 | 19 | 12.03 |
N#CC1=CC2=C(C1)C=NS2 | N#CC1=Cc2sncc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2sncc2C1 | 148.19 | 39.408 | 1.60618 | 3 | 0 | 14 | 36.68 |
CC1=CC=CC(=C)S1(=O)=O | C=C1C=CC=C(C)S1(=O)=O | false | CC1CCCC(C)C1(C)C | C=C1C=CC=CS1(=O)=O | 156.206 | 40.9568 | 1.3885 | 2 | 0 | 18 | 34.14 |
CC=CC(O)C1=NC=NS1 | CC=CC(O)c1ncns1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 156.21 | 39.6828 | 1.1476 | 4 | 1 | 18 | 46.01 |
S1C=C2C3=CC=CN3C2=N1 | c1cc2n(c1)-c1nscc1-2 | false | C1CC2C(C1)C1CCCC21 | c1cc2n(c1)-c1nscc1-2 | 148.19 | 40.435 | 1.9142 | 3 | 0 | 14 | 17.82 |
CC=CC1=C(N)C(N)=CS1 | CC=Cc1scc(N)c1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 154.238 | 47.8518 | 1.9456 | 3 | 2 | 20 | 52.04 |
OCC(C#C)C1=NC=NS1 | C#CC(CO)c1ncns1 | false | CCC(CC)C1CCCC1 | c1ncsn1 | 154.194 | 38.5688 | 0.2472 | 4 | 1 | 16 | 46.01 |
C=C1C=NS(=O)(=O)NC1=O | C=C1C=NS(=O)(=O)NC1=O | true | CC1CCC(C)(C)CC1C | C=C1C=NS(=O)(=O)NC1=O | 160.154 | 34.6945 | -1.012 | 3 | 1 | 14 | 75.6 |
CCC1=C(NC=N)C=CS1 | CCc1sccc1NC=N | false | CCCC1CCCC1CC | c1ccsc1 | 154.238 | 46.1034 | 2.32947 | 2 | 2 | 20 | 35.88 |
CC1=C2SC=CN2N=C1N | Cc1c(N)nn2ccsc12 | false | CC1CC2CCCC2C1C | c1cc2sccn2n1 | 153.21 | 42.2184 | 1.28642 | 4 | 1 | 17 | 43.32 |
C=CC1C(NS1(=O)=O)C=O | C=CC1C(C=O)NS1(=O)=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 161.182 | 35.8925 | -0.9585 | 3 | 1 | 17 | 63.24 |
CN1C(=N)C(N)CS1(=O)=O | CN1C(=N)C(N)CS1(=O)=O | true | CC1CC(C)(C)C(C)C1C | N=C1CCS(=O)(=O)N1 | 163.202 | 37.2519 | -1.43383 | 4 | 2 | 19 | 87.25 |
CC1=NSC2=C1CNC2=O | Cc1nsc2c1CNC2=O | false | CC1CCC2C(C)CCC12 | O=C1NCc2cnsc21 | 154.194 | 38.0212 | 0.69492 | 3 | 1 | 16 | 41.99 |
ClC1=CNC2=C1C(=C)OC2 | C=C1OCc2[nH]cc(Cl)c21 | false | CC1CCC2CCC(C)C12 | C=C1OCc2[nH]ccc21 | 155.584 | 39.6257 | 2.169 | 1 | 1 | 16 | 25.02 |
O=CC1=CSC(=C1)C1CO1 | O=Cc1csc(C2CO2)c1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CO2)c1 | 154.19 | 38.3995 | 1.6319 | 3 | 0 | 16 | 29.6 |
CC1=C(CCC#N)SC=N1 | Cc1ncsc1CCC#N | false | CCCCC1CCCC1C | c1cscn1 | 152.222 | 40.785 | 1.9077 | 3 | 0 | 18 | 36.68 |
CC(C)(O)C(=C)S(N)(=O)=O | C=C(C(C)(C)O)S(N)(=O)=O | false | CC(C(C)(C)C)C(C)(C)C | 165.214 | 38.545 | -0.4405 | 3 | 2 | 21 | 80.39 | |
C=CC1=CCNCS1(=O)=O | C=CC1=CCNCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)C=CCNC1 | 159.21 | 40.0695 | 0.0318 | 3 | 1 | 19 | 46.17 |
OCC1=C2C=CCC2=CS1 | OCc1scc2c1C=CC2 | false | CCC1CCC2CCCC12 | C1=Cc2cscc2C1 | 152.218 | 42.9798 | 1.8097 | 2 | 1 | 18 | 20.23 |
CC1(C)NC(=S)NC1=NO | CC1(C)NC(=S)NC1=NO | true | CCC1CC(C)CC1(C)C | N=C1CNC(=S)N1 | 159.214 | 42.1699 | 0.0304 | 3 | 3 | 19 | 56.65 |
CCC1=CSN(C=O)C1=O | CCc1csn(C=O)c1=O | false | CCC1CCC(CC)C1C | O=c1ccs[nH]1 | 157.194 | 40.1055 | 0.5105 | 4 | 0 | 17 | 39.07 |
CCN(C)S(=O)(=O)N(C)C | CCN(C)S(=O)(=O)N(C)C | true | CCC(C)C(C)(C)C(C)C | 166.246 | 40.9108 | -0.2555 | 2 | 0 | 24 | 40.62 | |
CCC(C)N(C)NC(N)=S | CCC(C)N(C)NC(N)=S | true | CCC(C)C(C)CC(C)C | 161.274 | 47.4371 | 0.4649 | 2 | 2 | 25 | 41.29 | |
CC1=CC(Cl)=C(C)C=C1O | Cc1cc(Cl)c(C)cc1O | false | CC1CC(C)C(C)CC1C | c1ccccc1 | 156.612 | 42.5908 | 2.66244 | 1 | 1 | 19 | 20.23 |
O=S1(=O)N2CC2CC11CO1 | O=S1(=O)N2CC2CC12CO2 | false | CC1(C)C2CC2CC12CC2 | O=S1(=O)N2CC2CC12CO2 | 161.182 | 32.7138 | -0.8694 | 3 | 0 | 17 | 49.68 |
CCC(CN)C1=NSN=C1 | CCC(CN)c1cnsn1 | false | CCC(CC)C1CCCC1 | c1cnsn1 | 157.242 | 41.9954 | 0.9904 | 4 | 1 | 21 | 51.8 |
NCC1=NC(NC=O)=CS1 | NCc1nc(NC=O)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.198 | 39.6921 | 0.1701 | 4 | 2 | 17 | 68.01 |
COCCC1=CNC(=O)S1 | COCCc1c[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 159.21 | 40.5197 | 0.6253 | 3 | 1 | 19 | 42.09 |
C=CCON=C1SNC=C1 | C=CCON=c1cc[nH]s1 | false | CCCCCC1CCCC1 | N=c1cc[nH]s1 | 156.21 | 40.3817 | 1.0945 | 3 | 1 | 18 | 37.38 |
CNCC1CN(N)S1(=O)=O | CNCC1CN(N)S1(=O)=O | true | CCCC1CC(C)C1(C)C | O=S1(=O)CCN1 | 165.218 | 37.5279 | -1.9065 | 4 | 2 | 21 | 75.43 |
O=CC1C2CN2CS1(=O)=O | O=CC1C2CN2CS1(=O)=O | true | CCC1C2CC2CC1(C)C | O=S1(=O)CC2CN2C1 | 161.182 | 34.1328 | -1.376 | 4 | 0 | 17 | 54.22 |
NC1=C2C(O)C(O)C2=CS1 | Nc1scc2c1C(O)C2O | false | CC1CCC2C(C)C(C)C12 | c1scc2c1CC2 | 157.194 | 38.651 | 0.4107 | 4 | 3 | 17 | 66.48 |
NC(C=C)S(=O)(=O)NC=O | C=CC(N)S(=O)(=O)NC=O | false | CCCC(C)(C)C(C)CC | 164.186 | 36.2919 | -1.467 | 4 | 2 | 18 | 89.26 | |
CNN=CC1=COC=C1Cl | CNN=Cc1cocc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 158.588 | 40.3717 | 1.4863 | 3 | 1 | 17 | 37.53 |
COC(C)C1CS(=O)(=O)O1 | COC(C)C1CS(=O)(=O)O1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCO1 | 166.198 | 35.1308 | -0.2501 | 4 | 0 | 20 | 52.6 |
CC=C1N=CNNS1(=O)=O | CC=C1N=CNNS1(=O)=O | true | CCC1CCCCC1(C)C | C=C1N=CNNS1(=O)=O | 161.186 | 37.4402 | -0.6864 | 4 | 2 | 17 | 70.56 |
O=S1(=O)OC=C2N=CNC12 | O=S1(=O)OC=C2N=CNC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)OC=C2N=CNC21 | 160.154 | 33.5035 | -0.8546 | 5 | 1 | 14 | 67.76 |
CC(N)CC1=C(O)SN=C1 | CC(N)Cc1cnsc1O | false | CC(C)CC1CCCC1C | c1cnsc1 | 158.226 | 41.1322 | 0.7384 | 4 | 2 | 20 | 59.14 |
NN1NC2=CSC=C2C1=O | Nn1[nH]c2cscc2c1=O | false | CC1CC2CCCC2C1C | O=c1[nH][nH]c2cscc12 | 155.182 | 40.5861 | 0.1049 | 4 | 2 | 15 | 63.81 |
CS(=O)(=O)NC1=COC=N1 | CS(=O)(=O)Nc1cocn1 | false | CC(C)(C)CC1CCCC1 | c1cocn1 | 162.17 | 34.9695 | 0.0461 | 4 | 1 | 16 | 72.2 |
CC1(O)CCC2=C1N=NS2 | CC1(O)CCc2snnc21 | false | CC1(C)CCC2CCCC21 | C1Cc2nnsc2C1 | 156.21 | 37.8008 | 0.6918 | 4 | 1 | 18 | 46.01 |
CC1NC2CC2OS1(=O)=O | CC1NC2CC2OS1(=O)=O | true | CC1CC2CC2CC1(C)C | O=S1(=O)CNC2CC2O1 | 163.198 | 34.7955 | -0.5771 | 4 | 1 | 19 | 55.4 |
CC1=C(CNC=N)SC=N1 | Cc1ncsc1CNC=N | false | CCCCC1CCCC1C | c1cscn1 | 155.226 | 42.4744 | 1.14819 | 3 | 2 | 19 | 48.77 |
CCC1=CS(=O)(=O)OC1C | CCC1=CS(=O)(=O)OC1C | true | CCC1CC(C)(C)CC1C | O=S1(=O)C=CCO1 | 162.21 | 37.8408 | 1.0288 | 3 | 0 | 20 | 43.37 |
NNC(=S)NC(C=C)C=C | C=CC(C=C)NC(=S)NN | false | CCC(C)CC(CC)CC | 157.242 | 47.2388 | 0.0648 | 2 | 3 | 21 | 50.08 | |
OCC1=CC2=CSN=C2O1 | OCc1cc2csnc2o1 | false | CCC1CC2CCCC2C1 | c1cc2csnc2o1 | 155.178 | 37.8088 | 1.3816 | 4 | 1 | 15 | 46.26 |
OC1=CC(=O)N(S1)C1CC1 | O=c1cc(O)sn1C1CC1 | false | CC1CC(C)C(C2CC2)C1 | O=c1ccsn1C1CC1 | 157.194 | 38.5148 | 0.9503 | 4 | 1 | 17 | 42.23 |
CCC(CS(C)(=O)=O)C#N | CCC(C#N)CS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 161.226 | 39.1048 | 0.58078 | 3 | 0 | 21 | 57.93 | |
CC(CNC(N)=S)OC=C | C=COC(C)CNC(N)=S | false | CCCC(C)CCC(C)C | 160.242 | 45.5321 | 0.3682 | 2 | 2 | 22 | 47.28 | |
NC1=C2SC=CN2NC1=O | Nc1c(=O)[nH]n2ccsc12 | false | CC1CC2CCCC2C1C | O=c1cc2sccn2[nH]1 | 155.182 | 40.3071 | 0.2713 | 4 | 2 | 15 | 63.29 |
NC(=S)NCC1CCOC1 | NC(=S)NCC1CCOC1 | true | CC(C)CCC1CCCC1 | C1CCOC1 | 160.242 | 43.7141 | -0.1439 | 2 | 2 | 22 | 47.28 |
NC1=C(O)SC(OC=C)=C1 | C=COc1cc(N)c(O)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 157.194 | 41.2212 | 1.5582 | 4 | 2 | 17 | 55.48 |
CC1=NSC2=NC3CC3N12 | CC1=NSC2=NC3CC3N12 | true | CC1CCC2CC3CC3C12 | C1=NSC2=NC3CC3N12 | 153.21 | 42.167 | 0.8791 | 4 | 0 | 17 | 27.96 |
NN(C=O)C1=CSC(N)=C1 | Nc1cc(N(N)C=O)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 157.198 | 41.4618 | 0.1668 | 4 | 2 | 17 | 72.35 |
O=S1(=O)NCC2=NC=CN12 | O=S1(=O)NCc2nccn21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NCc2nccn21 | 159.17 | 33.3845 | -0.9208 | 4 | 1 | 15 | 63.99 |
OCC(=C)N1SN=CC1=N | C=C(CO)n1sncc1=N | false | CCC(C)C1CCCC1C | N=c1cns[nH]1 | 157.198 | 38.3745 | -0.11293 | 5 | 2 | 17 | 61.9 |
CC1=NN2C=CC(Cl)=C2O1 | Cc1nn2ccc(Cl)c2o1 | false | CC1CC2CCC(C)C2C1 | c1cc2ocnn2c1 | 156.572 | 37.205 | 1.88912 | 3 | 0 | 15 | 30.44 |
CN1C(CC=O)CS1(=O)=O | CN1C(CC=O)CS1(=O)=O | true | CCCC1CC(C)(C)C1C | O=S1(=O)CCN1 | 163.198 | 36.0188 | -0.7808 | 3 | 0 | 19 | 54.45 |
CS(=O)(=O)C1(CNC1)C=C | C=CC1(S(C)(=O)=O)CNC1 | false | CCC1(C(C)(C)C)CCC1 | C1CNC1 | 161.226 | 40.6415 | -0.441 | 3 | 1 | 21 | 46.17 |
CC1=C(N)CONS1(=O)=O | CC1=C(N)CONS1(=O)=O | true | CC1CCCC(C)(C)C1C | O=S1(=O)C=CCON1 | 164.186 | 34.8949 | -0.9588 | 4 | 2 | 18 | 81.42 |
CNN=CS(=O)(=O)CC#N | CNN=CS(=O)(=O)CC#N | true | CCCCC(C)(C)CCC | 161.186 | 36.9515 | -0.91252 | 5 | 1 | 17 | 82.32 | |
CS(=O)(=O)C(=C)C(=N)NO | C=C(C(=N)NO)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 164.186 | 36.6327 | -0.49923 | 4 | 3 | 18 | 90.25 | |
COC1=C(SN=C1)C(C)C | COc1cnsc1C(C)C | false | CCC1CCCC1C(C)C | c1cnsc1 | 157.238 | 42.755 | 2.2751 | 3 | 0 | 21 | 22.12 |
CCC1(CCO1)S(O)(=O)=O | CCC1(S(=O)(=O)O)CCO1 | false | CCC1(C(C)(C)C)CCC1 | C1COC1 | 166.198 | 35.1396 | 0.4008 | 3 | 1 | 20 | 63.6 |
O=CCCNC1=CC=CS1 | O=CCCNc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 155.222 | 43.4897 | 1.749 | 3 | 1 | 19 | 29.1 |
CCC1=CC=C(S1)C=NN | CCc1ccc(C=NN)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 154.238 | 45.4784 | 1.6031 | 3 | 1 | 20 | 38.38 |
OC(C1CO1)S(=O)(=O)C#C | C#CS(=O)(=O)C(O)C1CO1 | false | CCC(C)(C)C(C)C1CC1 | C1CO1 | 162.166 | 33.4996 | -1.2909 | 4 | 1 | 16 | 66.9 |
NCC1C(N)COS1(=O)=O | NCC1C(N)COS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)CCCO1 | 166.202 | 35.6896 | -1.999 | 5 | 2 | 20 | 95.41 |
OC12CC1CC1=CSC=C21 | OC12CC1Cc1cscc12 | false | CC12CC1CC1CCCC12 | c1scc2c1CC1CC21 | 152.218 | 40.0268 | 1.5117 | 2 | 1 | 18 | 20.23 |
C=CCC1=NSN=C1C=C | C=CCc1nsnc1C=C | false | CCCC1CCCC1CC | c1cnsn1 | 152.222 | 43.901 | 1.9096 | 3 | 0 | 18 | 25.78 |
ON=CC1CC2=CSN=C12 | ON=CC1Cc2csnc21 | false | CCCC1CC2CCCC12 | c1snc2c1CC2 | 154.194 | 38.8375 | 1.2428 | 4 | 1 | 16 | 45.48 |
CC(=C)CNCS(O)(=O)=O | C=C(C)CNCS(=O)(=O)O | false | CC(C)CCCC(C)(C)C | 165.214 | 39.2323 | -0.0026 | 3 | 2 | 21 | 66.4 | |
C=C1NS(=O)(=O)C(=C1)C#C | C#CC1=CC(=C)NS1(=O)=O | false | CCC1CC(C)CC1(C)C | C=C1C=CS(=O)(=O)N1 | 155.178 | 38.1115 | -0.0498 | 2 | 1 | 15 | 46.17 |
CON1SC2=NNCC2=C1 | CON1C=C2CNN=C2S1 | false | CCC1CC2CCCC2C1 | C1=C2CNN=C2SN1 | 157.198 | 39.9597 | 0.3122 | 5 | 1 | 17 | 36.86 |
S=C1NNCC(=CN1)C#N | N#CC1=CNC(=S)NNC1 | false | CCC1CCCC(C)CC1 | S=C1NC=CCNN1 | 154.198 | 40.5681 | -0.62382 | 3 | 3 | 16 | 59.88 |
NC1C=CC2=C1NC(=O)S2 | NC1C=Cc2sc(=O)[nH]c21 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2c(s1)C=CC2 | 154.194 | 40.9021 | 0.463 | 3 | 2 | 16 | 58.88 |
C=CC1=NN2N=CSC2=C1 | C=Cc1cc2scnn2n1 | false | CCC1CC2CCCC2C1 | c1cc2scnn2n1 | 151.194 | 40.955 | 1.4338 | 4 | 0 | 15 | 30.19 |
C=C1CCNC2=CSC=C12 | C=C1CCNc2cscc21 | false | CC1CCCC2CCCC12 | C=C1CCNc2cscc21 | 151.234 | 46.4597 | 2.5769 | 2 | 1 | 19 | 12.03 |
CN1C(=N)SC(C)=C1CO | Cc1sc(=N)n(C)c1CO | false | CCC1C(C)CC(C)C1C | N=c1[nH]ccs1 | 158.226 | 39.8045 | 0.36679 | 4 | 2 | 20 | 49.01 |
CCC1=NC(C=CC)=NS1 | CC=Cc1nsc(CC)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 154.238 | 43.995 | 2.1336 | 3 | 0 | 20 | 25.78 |
NC1=C2CC(C#C)C2=CS1 | C#CC1Cc2c1csc2N | false | CCC1CC2C(C)CCC12 | c1scc2c1CC2 | 149.218 | 44.0094 | 1.6032 | 2 | 1 | 17 | 26.02 |
NC1C(O)C1C1=NC=NS1 | NC1C(O)C1c1ncns1 | false | CC1C(C)C1C1CCCC1 | c1nsc(C2CC2)n1 | 157.198 | 36.6322 | -0.6765 | 5 | 2 | 17 | 72.03 |
OS(=O)(=O)C1=NNCC=C1 | O=S(=O)(O)C1=NNCC=C1 | false | CC(C)(C)C1CCCCC1 | C1=CCNN=C1 | 162.17 | 36.1263 | -0.6529 | 4 | 2 | 16 | 78.76 |
CC(ON=C)S(=O)(=O)C#C | C#CS(=O)(=O)C(C)ON=C | false | CCCC(C)C(C)(C)CC | 161.182 | 37.8488 | -0.0299 | 4 | 0 | 17 | 55.73 | |
O=S1(=O)CCC11C=NN=C1 | O=S1(=O)CCC12C=NN=C2 | false | CC1(C)CCC12CCCC2 | O=S1(=O)CCC12C=NN=C2 | 158.182 | 38.1188 | -0.3861 | 4 | 0 | 16 | 58.86 |
CC1=C(C)S(=O)(=O)CCO1 | CC1=C(C)S(=O)(=O)CCO1 | true | CC1CCCC(C)(C)C1C | O=S1(=O)C=COCC1 | 162.21 | 38.1128 | 0.6828 | 3 | 0 | 20 | 43.37 |
CC(ONC(N)=S)C1CC1 | CC(ONC(N)=S)C1CC1 | true | CC(C)CCC(C)C1CC1 | C1CC1 | 160.242 | 43.1921 | 0.5497 | 2 | 2 | 22 | 47.28 |
CC1=CC2=C(CNN=C2)S1 | Cc1cc2c(s1)CNN=C2 | false | CC1CC2CCCCC2C1 | C1=NNCc2sccc21 | 152.222 | 43.4897 | 1.49362 | 3 | 1 | 18 | 24.39 |
CC1CN2C=C(Cl)C=C2O1 | CC1Cn2cc(Cl)cc2O1 | false | CC1CC2CC(C)CC2C1 | c1cc2n(c1)CCO2 | 157.6 | 39.532 | 1.9224 | 2 | 0 | 18 | 14.16 |
CC1=C(N)NC(=O)C=C1Cl | Cc1c(Cl)cc(=O)[nH]c1N | false | CC1CC(C)C(C)C(C)C1 | O=c1cccc[nH]1 | 158.588 | 41.2221 | 0.91892 | 2 | 2 | 17 | 58.88 |
C(N=C1NN=CS1)C1CO1 | c1n[nH]c(=NCC2CO2)s1 | false | C1CCC(CCC2CC2)C1 | c1n[nH]c(=NCC2CO2)s1 | 157.198 | 36.6347 | -0.2293 | 4 | 1 | 17 | 53.57 |
NC=C1OC=CNS1(=O)=O | NC=C1OC=CNS1(=O)=O | true | CCC1CCCCC1(C)C | C=C1OC=CNS1(=O)=O | 162.17 | 34.5509 | -0.8352 | 4 | 2 | 16 | 81.42 |
CCC1=CC(C)=CC=C1Cl | CCc1cc(C)ccc1Cl | false | CCC1CC(C)CCC1C | c1ccccc1 | 154.64 | 45.567 | 3.21082 | 0 | 0 | 21 | 0 |
CCOC1=C(O)C(N)=CS1 | CCOc1scc(N)c1O | false | CCCC1CCC(C)C1C | c1ccsc1 | 159.21 | 41.5652 | 1.4346 | 4 | 2 | 19 | 55.48 |
C=COC(=C)C1=NN=NS1 | C=COC(=C)c1nnns1 | false | CCCC(C)C1CCCC1 | c1nnns1 | 155.182 | 38.02 | 1.0639 | 5 | 0 | 15 | 47.9 |
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