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)=CC1CN1C(N)=S | CC(C)=CC1CN1C(N)=S | true | CC(C)CC1CC1C(C)C | C1CN1 | 156.254 | 46.7104 | 0.8804 | 1 | 1 | 22 | 29.03 |
OC1=CSC(C#C)=C1C=C | C#Cc1scc(O)c1C=C | false | CCC1CCC(C)C1CC | c1ccsc1 | 150.202 | 44.0098 | 2.078 | 2 | 1 | 16 | 20.23 |
C1C2CN=C3SNC=C3N12 | C1=C2C(=NCC3CN23)SN1 | false | C1CC2CCC3CC3C2C1 | C1=C2C(=NCC3CN23)SN1 | 153.21 | 41.6057 | 0.1755 | 4 | 1 | 17 | 27.4 |
COCC(C=C)S(N)(=O)=O | C=CC(COC)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 165.214 | 38.9682 | -0.5241 | 3 | 1 | 21 | 69.39 | |
CNC(=O)CC1=CN=CS1 | CNC(=O)Cc1cncs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 156.21 | 39.8847 | 0.4316 | 3 | 1 | 18 | 41.99 |
CC(=C)CC1=NSC(C)=N1 | C=C(C)Cc1nsc(C)n1 | false | CC(C)CC1CCC(C)C1 | c1ncsn1 | 154.238 | 43.164 | 1.96512 | 3 | 0 | 20 | 25.78 |
C=CC1=C(C=CS1)C1CO1 | C=Cc1sccc1C1CO1 | false | CCC1CCCC1C1CC1 | c1cc(C2CO2)cs1 | 152.218 | 43.103 | 2.4624 | 2 | 0 | 18 | 12.53 |
CNN=C1ON=C(S1)C#C | C#Cc1noc(=NNC)s1 | false | CCCC1CCC(CC)C1 | N=c1oncs1 | 155.182 | 36.9377 | -0.2475 | 5 | 1 | 15 | 50.42 |
CC(N)C1C(C)N1C(N)=S | CC(N)C1C(C)N1C(N)=S | true | CC(C)C1C(C)C1C(C)C | C1CN1 | 159.258 | 45.5238 | -0.3501 | 2 | 2 | 23 | 55.05 |
CN1CC(C1)S(=O)(=O)NO | CN1CC(S(=O)(=O)NO)C1 | false | CCC(C)(C)C1CC(C)C1 | C1CNC1 | 166.202 | 35.127 | -1.391 | 4 | 2 | 20 | 69.64 |
O=C1OC2CS(=O)(=O)CC12 | O=C1OC2CS(=O)(=O)CC12 | true | CC1CC2CC(C)(C)CC12 | O=C1OC2CS(=O)(=O)CC12 | 162.166 | 32.0238 | -1.0436 | 4 | 0 | 16 | 60.44 |
O=CCC1=CC=C(S1)C=O | O=CCc1ccc(C=O)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 154.19 | 39.4745 | 1.302 | 3 | 0 | 16 | 34.14 |
C=C1C=NC=NNS1(=O)=O | C=C1C=NC=NNS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1C=NC=NNS1(=O)=O | 159.17 | 38.1795 | -0.5528 | 4 | 1 | 15 | 70.89 |
CC12CN(C1)C1=C2C=NS1 | CC12CN(C1)c1sncc12 | false | CC12CC(C1)C1CCCC12 | c1nsc2c1C1CN2C1 | 152.222 | 41.679 | 1.2344 | 3 | 0 | 18 | 16.13 |
O=S1(=O)C2CC1NCCN2 | O=S1(=O)C2CC1NCCN2 | true | CC1(C)C2CCCCC1C2 | O=S1(=O)C2CC1NCCN2 | 162.214 | 37.1182 | -1.3501 | 4 | 2 | 20 | 58.2 |
CC1C2N1C(N)=CS2(=O)=O | CC1C2N1C(N)=CS2(=O)=O | true | CC1CC(C)(C)C2C(C)C12 | O=S1(=O)C=CN2CC21 | 160.198 | 36.2792 | -0.7974 | 4 | 1 | 18 | 63.17 |
COC=CN(C=C)C(N)=S | C=CN(C=COC)C(N)=S | false | CCCCC(CC)C(C)C | 158.226 | 44.9704 | 0.7931 | 2 | 1 | 20 | 38.49 | |
O=S1(=O)CCOC2CNC12 | O=S1(=O)CCOC2CNC21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)CCOC2CNC21 | 163.198 | 35.3175 | -1.2707 | 4 | 1 | 19 | 55.4 |
C#CC1CC2=C(N1)N=NS2 | C#CC1Cc2snnc2N1 | false | CCC1CC2CCCC2C1 | C1Cc2snnc2N1 | 151.194 | 39.8567 | 0.5079 | 4 | 1 | 15 | 37.81 |
CC(C)=CC1=C(O)N=NS1 | CC(C)=Cc1snnc1O | false | CC(C)CC1CCCC1C | c1csnn1 | 156.21 | 40.8988 | 1.6669 | 4 | 1 | 18 | 46.01 |
CC#CC(CO)NC(N)=S | CC#CC(CO)NC(N)=S | true | CCCC(CC)CC(C)C | 158.226 | 44.2449 | -0.7962 | 2 | 3 | 20 | 58.28 | |
CC(C=C)N1N=CSC1=N | C=CC(C)n1ncsc1=N | false | CCC(C)C1CCCC1C | N=c1[nH]ncs1 | 155.226 | 40.8667 | 1.17107 | 4 | 1 | 19 | 41.67 |
CC1C2CC1OS(=O)(=O)C2 | CC1C2CC1OS(=O)(=O)C2 | true | CC1C2CC1CC(C)(C)C2 | O=S1(=O)CC2CC(C2)O1 | 162.21 | 35.9308 | 0.371 | 3 | 0 | 20 | 43.37 |
CC=NNS(=O)(=O)C1CC1 | CC=NNS(=O)(=O)C1CC1 | true | CCCCC(C)(C)C1CC1 | C1CC1 | 162.214 | 39.2435 | 0.0739 | 3 | 1 | 20 | 58.53 |
CC#CC1=CC(Cl)=C(O)N1 | CC#Cc1cc(Cl)c(O)[nH]1 | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 155.584 | 40.0195 | 1.7451 | 1 | 2 | 16 | 36.02 |
CC=CS(=O)(=O)C(=O)C=O | CC=CS(=O)(=O)C(=O)C=O | true | CCCC(C)(C)C(C)CC | 162.166 | 34.8048 | -0.3397 | 4 | 0 | 16 | 68.28 | |
OCC1=CSC=C1N1CC1 | OCc1cscc1N1CC1 | false | CCC1CCCC1C1CC1 | c1cc(N2CC2)cs1 | 155.222 | 42.4548 | 1.0604 | 3 | 1 | 19 | 23.24 |
CC1=NSC=C1C1CC1N | Cc1nscc1C1CC1N | false | CC1CCCC1C1CC1C | c1nscc1C1CC1 | 154.238 | 42.1844 | 1.26612 | 3 | 1 | 20 | 38.91 |
ClC1=CNC2=C1CCC2=O | O=C1CCc2c(Cl)c[nH]c21 | false | CC1CCC2C(C)CCC12 | O=C1CCc2cc[nH]c21 | 155.584 | 38.4542 | 1.797 | 1 | 1 | 16 | 32.86 |
NN1CC2(CO2)CS1(=O)=O | NN1CC2(CO2)CS1(=O)=O | true | CC1CC2(CC2)CC1(C)C | O=S1(=O)CC2(CN1)CO2 | 164.186 | 33.3632 | -1.7255 | 4 | 1 | 18 | 75.93 |
CNC1CC(C1)S(O)(=O)=O | CNC1CC(S(=O)(=O)O)C1 | false | CCC1CC(C(C)(C)C)C1 | C1CCC1 | 165.214 | 37.4183 | -0.3754 | 3 | 2 | 21 | 66.4 |
CCNC1=C(C)N=C(N)S1 | CCNc1sc(N)nc1C | false | CCCC1CC(C)CC1C | c1cscn1 | 157.242 | 45.4271 | 1.46552 | 4 | 2 | 21 | 50.94 |
COCC1=CN(N)C=C1Cl | COCc1cn(N)cc1Cl | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 160.604 | 40.3054 | 1.0017 | 3 | 1 | 19 | 40.18 |
CC1NC2CNC(=S)NC12 | CC1NC2CNC(=S)NC12 | true | CC1CCC2CC(C)C2C1 | S=C1NCC2NCC2N1 | 157.242 | 43.9101 | -0.807 | 2 | 3 | 21 | 36.09 |
CCCNC1=CC(N)=CS1 | CCCNc1cc(N)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 156.254 | 47.5121 | 2.1522 | 3 | 2 | 22 | 38.05 |
CC1C(C)C2=NSC(=N)N12 | CC1c2nsc(=N)n2C1C | false | CC1CCC2C(C)C(C)C12 | N=c1snc2n1CC2 | 155.226 | 39.0847 | 1.10217 | 4 | 1 | 19 | 41.67 |
CC1C(=O)CC(O)S1(=O)=O | CC1C(=O)CC(O)S1(=O)=O | true | CC1CC(C)C(C)(C)C1C | O=C1CCS(=O)(=O)C1 | 164.182 | 34.0126 | -0.9191 | 4 | 1 | 18 | 71.44 |
NC1=CSN=C1C#CC#N | N#CC#Cc1nscc1N | false | CCCCC1CCCC1C | c1cnsc1 | 149.178 | 39.0174 | 0.60038 | 4 | 1 | 13 | 62.7 |
O=CN1CCS(=O)(=O)CN1 | O=CN1CCS(=O)(=O)CN1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)CCNNC1 | 164.186 | 34.5595 | -1.6647 | 4 | 1 | 18 | 66.48 |
CCC1=COC(=N)C=C1Cl | CCc1coc(=N)cc1Cl | false | CCC1CCC(C)CC1C | N=c1cccco1 | 157.6 | 38.9507 | 1.97487 | 2 | 1 | 18 | 36.99 |
C#CC1=C(C=NS1)C1CO1 | C#Cc1sncc1C1CO1 | false | CCC1CCCC1C1CC1 | c1nscc1C1CO1 | 151.19 | 38.742 | 1.1957 | 3 | 0 | 15 | 25.42 |
CC=CN1OC(=O)C(Cl)=C1 | CC=Cn1cc(Cl)c(=O)o1 | false | CCCC1CC(C)C(C)C1 | O=c1cc[nH]o1 | 159.572 | 38.982 | 1.5853 | 3 | 0 | 16 | 35.14 |
CCC(O)C1=CNC(=N)S1 | CCC(O)c1c[nH]c(=N)s1 | false | CCC(C)C1CCC(C)C1 | N=c1[nH]ccs1 | 158.226 | 39.7752 | 0.99907 | 3 | 3 | 20 | 59.87 |
COS(=O)(=O)C(C)N=CN | COS(=O)(=O)C(C)N=CN | true | CCCC(C)C(C)(C)CC | 166.202 | 38.0702 | -0.7044 | 4 | 1 | 20 | 81.75 | |
ON=C1SNC=C1CC=C | C=CCc1c[nH]sc1=NO | false | CCCC1CCCC1CC | N=c1cc[nH]s1 | 156.21 | 39.9202 | 1.0946 | 3 | 2 | 18 | 48.38 |
CN1N2SC=CC2=CC1=O | Cn1c(=O)cc2ccsn21 | false | CC1CC2CCCC2C1C | O=c1cc2ccsn2[nH]1 | 154.194 | 40.515 | 0.6995 | 4 | 0 | 16 | 26.41 |
CC1(C)CC2=NSC=C2N1 | CC1(C)Cc2nscc2N1 | false | CC1(C)CC2CCCC2C1 | c1snc2c1NCC2 | 154.238 | 43.5197 | 1.8897 | 3 | 1 | 20 | 24.92 |
CC(O)C1=CN(O)C=C1Cl | CC(O)c1cn(O)cc1Cl | false | CC1CC(C)C(C(C)C)C1 | c1cc[nH]c1 | 161.588 | 37.2603 | 1.4321 | 3 | 2 | 18 | 45.39 |
CCCC1=CC=C(Cl)C=N1 | CCCc1ccc(Cl)cn1 | false | CCCC1CCC(C)CC1 | c1ccncc1 | 155.628 | 43.242 | 2.6875 | 1 | 0 | 20 | 12.89 |
CC(=O)CC1=CC(=N)SN1 | CC(=O)Cc1cc(=N)s[nH]1 | false | CC(C)CC1CCC(C)C1 | N=c1cc[nH]s1 | 156.21 | 38.9094 | 0.68717 | 3 | 2 | 18 | 56.71 |
C=C1COC2=C(C1)SC=C2 | C=C1COc2ccsc2C1 | false | CC1CCC2CCCC2C1 | C=C1COc2ccsc2C1 | 152.218 | 42.658 | 2.2392 | 2 | 0 | 18 | 9.23 |
COC1=NSC2=NCCN12 | COC1=NSC2=NCCN12 | true | CCC1CCC2CCCC12 | C1=NSC2=NCCN12 | 157.198 | 41.043 | 0.3222 | 5 | 0 | 17 | 37.19 |
CNC(NC)=CS(O)(=O)=O | CNC(=CS(=O)(=O)O)NC | false | CCC(CC)CC(C)(C)C | 166.202 | 37.751 | -0.8881 | 4 | 3 | 20 | 78.43 | |
CN1SC2=C(COC2)C1=O | Cn1sc2c(c1=O)COC2 | false | CC1CC2CCCC2C1C | O=c1[nH]sc2c1COC2 | 157.194 | 38.053 | 0.477 | 4 | 0 | 17 | 31.23 |
OCC1=CSC=C1NC=O | O=CNc1cscc1CO | false | CCCC1CCCC1CC | c1ccsc1 | 157.194 | 39.9285 | 0.8087 | 3 | 2 | 17 | 49.33 |
NC1=CSC(=N1)C1CNC1 | Nc1csc(C2CNC2)n1 | false | CC1CCC(C2CCC2)C1 | c1csc(C2CNC2)n1 | 155.226 | 42.1371 | 0.4121 | 4 | 2 | 19 | 50.94 |
ON1C(CNC1=S)C1CN1 | ON1C(=S)NCC1C1CN1 | false | CC1CCC(C2CC2)C1C | S=C1NCC(C2CN2)N1 | 159.214 | 39.8049 | -1.0939 | 3 | 3 | 19 | 57.44 |
CC1=C(CCC=C)SN=N1 | C=CCCc1snnc1C | false | CCCCC1CCCC1C | c1csnn1 | 154.238 | 43.164 | 1.96512 | 3 | 0 | 20 | 25.78 |
CC(O)C1C(C)CS1(=O)=O | CC(O)C1C(C)CS1(=O)=O | true | CC(C)C1C(C)CC1(C)C | O=S1(=O)CCC1 | 164.226 | 38.4196 | -0.1997 | 3 | 1 | 22 | 54.37 |
ClC1=CC=CC2=C1CON2 | Clc1cccc2c1CON2 | false | CC1CCCC2CCCC12 | c1ccc2c(c1)CON2 | 155.584 | 39.8637 | 2.1971 | 2 | 1 | 16 | 21.26 |
CC1=NN2CCOC2=C1Cl | Cc1nn2c(c1Cl)OCC2 | false | CC1CC2CCCC2C1C | c1cc2n(n1)CCO2 | 158.588 | 37.469 | 1.23732 | 3 | 0 | 17 | 27.05 |
CC1=CN2SC=CN2C1=O | Cc1cn2sccn2c1=O | false | CC1CC2CCCC2C1C | O=c1ccn2sccn12 | 154.194 | 39.73 | 0.76892 | 4 | 0 | 16 | 25.89 |
NN(CC(=C)C#C)C(N)=S | C#CC(=C)CN(N)C(N)=S | false | CCC(C)CC(C)C(C)C | 155.226 | 45.6518 | -0.4049 | 2 | 2 | 19 | 55.28 | |
CC=CN1SN=C(C)C1=O | CC=Cn1snc(C)c1=O | false | CCCC1CCC(C)C1C | O=c1cns[nH]1 | 156.21 | 42.115 | 1.10382 | 4 | 0 | 18 | 34.89 |
C1CN1C1=C2COC2=CS1 | c1sc(N2CC2)c2c1OC2 | false | C1CC1C1CCC2CCC21 | c1sc(N2CC2)c2c1OC2 | 153.206 | 40.864 | 1.4605 | 3 | 0 | 17 | 12.24 |
CNC(=S)NC1(CC1)C=C | C=CC1(NC(=S)NC)CC1 | false | CCC(C)CC1(CC)CC1 | C1CC1 | 156.254 | 46.9554 | 0.7989 | 1 | 2 | 22 | 24.06 |
NC1=NSC(C2CC2)=C1N | Nc1nsc(C2CC2)c1N | false | CC1CCC(C2CC2)C1C | c1cc(C2CC2)sn1 | 155.226 | 42.9138 | 1.1849 | 4 | 2 | 19 | 64.93 |
CC1=CC(Cl)=C(O1)N1CC1 | Cc1cc(Cl)c(N2CC2)o1 | false | CC1CC(C)C(C2CC2)C1 | c1coc(N2CC2)c1 | 157.6 | 40.668 | 2.06142 | 2 | 0 | 18 | 16.15 |
CN1SC2=NC=NC2=C1C | Cc1c2ncnc-2sn1C | false | CC1CC2CCCC2C1C | c1nc2c[nH]sc-2n1 | 153.21 | 40.239 | 1.28982 | 4 | 0 | 17 | 30.71 |
N#CCC=CC1=CSC=N1 | N#CCC=Cc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 150.206 | 41.378 | 2.06998 | 3 | 0 | 16 | 36.68 |
N=C1C=NSN1CC1CC1 | N=c1cnsn1CC1CC1 | false | CC1CCCC1CC1CC1 | N=c1cnsn1CC1CC1 | 155.226 | 38.6827 | 0.83407 | 4 | 1 | 19 | 41.67 |
N=C1NC(=NS1)C#CC#N | N#CC#Cc1nsc(=N)[nH]1 | false | CCCCC1CCC(C)C1 | N=c1[nH]cns1 | 150.166 | 34.8104 | -0.17425 | 4 | 2 | 12 | 76.32 |
CC(C)CC1CS(=O)(=O)O1 | CC(C)CC1CS(=O)(=O)O1 | true | CC(C)CC1CC(C)(C)C1 | O=S1(=O)CCO1 | 164.226 | 38.1148 | 0.7611 | 3 | 0 | 22 | 43.37 |
CNC1CC(C)(O)S1(=O)=O | CNC1CC(C)(O)S1(=O)=O | true | CCC1CC(C)(C)C1(C)C | O=S1(=O)CCC1 | 165.214 | 37.0083 | -0.9411 | 4 | 2 | 21 | 66.4 |
CC1CC1C1=CNSC1=N | CC1CC1c1c[nH]sc1=N | false | CC1CCCC1C1CC1C | N=c1s[nH]cc1C1CC1 | 154.238 | 41.0464 | 1.67907 | 2 | 2 | 20 | 39.64 |
CC(C)OCS(=O)(=O)C#N | CC(C)OCS(=O)(=O)C#N | true | CCC(C)(C)CCC(C)C | 163.198 | 35.6208 | 0.26478 | 4 | 0 | 19 | 67.16 | |
CC1(C=C)C(O)CS1(=O)=O | C=CC1(C)C(O)CS1(=O)=O | false | CCC1(C)C(C)CC1(C)C | O=S1(=O)CCC1 | 162.21 | 38.3956 | -0.2796 | 3 | 1 | 20 | 54.37 |
CCCN=C1SC=CN1N | CCCN=c1sccn1N | false | CCCCC1CCCC1C | N=c1[nH]ccs1 | 157.242 | 43.1804 | 0.5741 | 4 | 1 | 21 | 43.31 |
OC1=C(Cl)C2=C(CCC2)O1 | Oc1oc2c(c1Cl)CCC2 | false | CC1CC2CCCC2C1C | c1cc2c(o1)CCC2 | 158.584 | 37.4078 | 2.1273 | 2 | 1 | 17 | 33.37 |
O=CNC1=C(N=NS1)C#C | C#Cc1nnsc1NC=O | false | CCCC1CCCC1CC | c1csnn1 | 153.166 | 37.5307 | 0.0877 | 4 | 1 | 13 | 54.88 |
N#CC1NC1C1=CN=CS1 | N#CC1NC1c1cncs1 | false | CCC1CC1C1CCCC1 | c1ncc(C2CN2)s1 | 151.194 | 37.3917 | 0.67958 | 4 | 1 | 15 | 58.62 |
CC(C)(C)C1=NSC=C1O | CC(C)(C)c1nscc1O | false | CC1CCCC1C(C)(C)C | c1cnsc1 | 157.238 | 42.4788 | 2.1462 | 3 | 1 | 21 | 33.12 |
NC(=S)NNCC=CC#N | N#CC=CCNNC(N)=S | false | CCCCCCCC(C)C | 156.214 | 42.6768 | -0.59602 | 3 | 3 | 18 | 73.87 | |
CCC1=NC(=N)SN1C=O | CCc1nc(=N)sn1C=O | false | CCC1CC(C)CC1CC | N=c1nc[nH]s1 | 157.198 | 37.4852 | 0.02477 | 5 | 1 | 17 | 58.74 |
CCOC1=CC(Cl)=CN1N | CCOc1cc(Cl)cn1N | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 160.604 | 40.7614 | 1.254 | 3 | 1 | 19 | 40.18 |
CN1CS(=O)(=O)N(C)N=C1 | CN1C=NN(C)S(=O)(=O)C1 | false | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CNC=NN1 | 163.202 | 37.8048 | -0.9058 | 4 | 0 | 19 | 52.98 |
ONC(=N)CC1=CN=CS1 | N=C(Cc1cncs1)NO | false | CCC(C)CC1CCCC1 | c1cscn1 | 157.198 | 38.4669 | 0.64167 | 4 | 3 | 17 | 69 |
NCC1CN1C1=NC=CS1 | NCC1CN1c1nccs1 | false | CCC1CC1C1CCCC1 | c1csc(N2CC2)n1 | 155.226 | 42.3024 | 0.2904 | 4 | 1 | 19 | 41.92 |
CCC1(CCS1(=O)=O)C#C | C#CC1(CC)CCS1(=O)=O | false | CCC1(CC)CCC1(C)C | O=S1(=O)CCC1 | 158.222 | 40.2588 | 0.5869 | 2 | 0 | 20 | 34.14 |
COS(=O)(=O)N(N)C1CC1 | COS(=O)(=O)N(N)C1CC1 | true | CCC(C)(C)C(C)C1CC1 | C1CC1 | 166.202 | 34.9772 | -0.7843 | 4 | 1 | 20 | 72.63 |
O=S1(=O)C2CC3NC3C1O2 | O=S1(=O)C2CC3NC3C1O2 | true | CC1(C)C2CC3CC3C1C2 | O=S1(=O)C2CC3NC3C1O2 | 161.182 | 32.9095 | -1.1723 | 4 | 1 | 17 | 65.31 |
CS(=O)(=O)C1=CN=NC=N1 | CS(=O)(=O)c1cnncn1 | false | CC(C)(C)C1CCCCC1 | c1cnncn1 | 159.17 | 32.9368 | -0.7249 | 5 | 0 | 15 | 72.81 |
CNC1=C(CCN)SC=N1 | CNc1ncsc1CCN | false | CCCC1CCCC1CC | c1cscn1 | 157.242 | 44.4191 | 0.686 | 4 | 2 | 21 | 50.94 |
OC1=C(Cl)C=CC(=N)C=C1 | N=c1ccc(O)c(Cl)cc1 | false | CC1CCC(C)C(C)CC1 | N=c1cccccc1 | 155.584 | 38.9715 | 1.52507 | 2 | 2 | 16 | 44.08 |
CCOC1=C(O)SC(C)=N1 | CCOc1nc(C)sc1O | false | CCCC1CC(C)CC1C | c1cscn1 | 159.21 | 39.6848 | 1.55582 | 4 | 1 | 19 | 42.35 |
OC1COCC2=C1SC=C2 | OC1COCc2ccsc21 | false | CC1CCCC2CCCC12 | c1cc2c(s1)CCOC2 | 156.206 | 38.9348 | 1.3117 | 3 | 1 | 18 | 29.46 |
CCC1=C(N)SC(=N)N1O | CCc1c(N)sc(=N)n1O | false | CCC1C(C)CC(C)C1C | N=c1[nH]ccs1 | 159.214 | 39.1386 | 0.41097 | 5 | 3 | 19 | 75.03 |
O=S1(=O)C=COC1=CC#C | C#CC=C1OC=CS1(=O)=O | false | CCCC1CCCC1(C)C | C=C1OC=CS1(=O)=O | 156.162 | 36.0608 | 0.3772 | 3 | 0 | 14 | 43.37 |
CC1=NC=C(NCC#N)S1 | Cc1ncc(NCC#N)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 153.21 | 40.9537 | 1.387 | 4 | 1 | 17 | 48.71 |
C1OC1C=CC1=NSC=C1 | C(=CC1CO1)c1ccsn1 | false | C1CCC(CCC2CC2)C1 | C(=CC1CO1)c1ccsn1 | 153.206 | 40.888 | 1.5551 | 3 | 0 | 17 | 25.42 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.