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#CC1CN(N)C(=S)N1 | CC#CC1CN(N)C(=S)N1 | true | CCCC1CC(C)C(C)C1 | S=C1NCCN1 | 155.226 | 43.8651 | -0.5579 | 2 | 2 | 19 | 41.29 |
NCCC1=NOS(=O)(=O)C1 | NCCC1=NOS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=NO1 | 164.186 | 35.9782 | -0.9488 | 5 | 1 | 18 | 81.75 |
CC1=C2CNCCC2=NS1 | Cc1snc2c1CNCC2 | false | CC1CCC2CCCCC12 | c1snc2c1CNCC2 | 154.238 | 42.2617 | 1.09722 | 3 | 1 | 20 | 24.92 |
CCC1=CSN(N=C)C1=O | C=Nn1scc(CC)c1=O | false | CCC1CCC(CC)C1C | O=c1ccs[nH]1 | 156.21 | 42.904 | 0.9359 | 4 | 0 | 18 | 34.36 |
CCC(N)CNS(N)(=O)=O | CCC(N)CNS(N)(=O)=O | true | CCC(C)CCC(C)(C)C | 167.234 | 39.3763 | -1.4832 | 3 | 3 | 23 | 98.21 | |
OC1CC2=C(SN=C2)C1=O | O=C1c2sncc2CC1O | false | CC1CC2CCCC2C1C | O=C1CCc2cnsc21 | 155.178 | 36.1553 | 0.2428 | 4 | 1 | 15 | 50.19 |
CC1=C2C(NC2=CS1)C#N | Cc1scc2c1C(C#N)N2 | false | CCC1CC2CCC(C)C12 | c1scc2c1CN2 | 150.206 | 41.0327 | 2.0467 | 3 | 1 | 16 | 35.82 |
C=C1CCCC2=C1N=CS2 | C=C1CCCc2scnc21 | false | CC1CCCC2CCCC12 | C=C1CCCc2scnc21 | 151.234 | 44.086 | 2.4926 | 2 | 0 | 19 | 12.89 |
ONC1=CC=C(O)C=C1Cl | ONc1ccc(O)cc1Cl | false | CCC1CCC(C)CC1C | c1ccccc1 | 159.572 | 38.526 | 1.8467 | 3 | 3 | 16 | 52.49 |
CCNC(=S)NC=COC | CCNC(=S)NC=COC | true | CCCCCC(C)CCC | 160.242 | 45.5594 | 0.588 | 2 | 2 | 22 | 33.29 | |
CC(C)ON1SC=CC1=N | CC(C)On1sccc1=N | false | CC(C)CC1CCCC1C | N=c1ccs[nH]1 | 158.226 | 39.8797 | 0.86607 | 4 | 1 | 20 | 38.01 |
C=CC#CCS(=O)(=O)C#N | C=CC#CCS(=O)(=O)C#N | true | CCCCCC(C)(C)CC | 155.178 | 37.3728 | 0.07168 | 3 | 0 | 15 | 57.93 | |
NC(C=C)S(=O)(=O)OC=C | C=COS(=O)(=O)C(N)C=C | false | CCCC(C)(C)C(C)CC | 163.198 | 38.3742 | -0.0529 | 4 | 1 | 19 | 69.39 | |
CCCN1CC=CS1(=O)=O | CCCN1CC=CS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CCN1 | 161.226 | 39.9238 | 0.5555 | 2 | 0 | 21 | 37.38 |
NC1CNS(=O)(=O)C11CC1 | NC1CNS(=O)(=O)C12CC2 | false | CC1CCC(C)(C)C12CC2 | O=S1(=O)NCCC12CC2 | 162.214 | 36.8629 | -1.2207 | 3 | 2 | 20 | 72.19 |
CCC=C(C)C1=NN=NS1 | CCC=C(C)c1nnns1 | false | CCCC(C)C1CCCC1 | c1nnns1 | 155.226 | 41.646 | 1.7464 | 4 | 0 | 19 | 38.67 |
C=C1C=NC2=C1SNC2=O | C=C1C=Nc2c1s[nH]c2=O | false | CC1CCC2C(C)CCC12 | C=C1C=Nc2c1s[nH]c2=O | 152.178 | 42.1257 | 1.1655 | 3 | 1 | 14 | 45.22 |
NC(CC#C)C1=NSN=C1 | C#CCC(N)c1cnsn1 | false | CCCC(C)C1CCCC1 | c1cnsn1 | 153.21 | 40.2874 | 0.5612 | 4 | 1 | 17 | 51.8 |
OS(=O)(=O)C1(CC#C)CO1 | C#CCC1(S(=O)(=O)O)CO1 | false | CCCC1(C(C)(C)C)CC1 | C1CO1 | 162.166 | 33.6816 | -0.376 | 3 | 1 | 16 | 66.9 |
CN1CC1CC1=CSN=N1 | CN1CC1Cc1csnn1 | false | CC1CC1CC1CCCC1 | c1snnc1CC1CN1 | 155.226 | 40.031 | 0.3946 | 4 | 0 | 19 | 28.79 |
OC1CN(C1)C(=S)NC=C | C=CNC(=S)N1CC(O)C1 | false | CCCC(C)C1CC(C)C1 | C1CNC1 | 158.226 | 43.5105 | -0.3191 | 2 | 2 | 20 | 35.5 |
NNS(=O)(=O)NC(=C)C#C | C#CC(=C)NS(=O)(=O)NN | false | CCC(C)CC(C)(C)CC | 161.186 | 37.3516 | -1.569 | 3 | 3 | 17 | 84.22 | |
CC1(O)C2C=CS(=O)(=O)C12 | CC1(O)C2C=CS(=O)(=O)C21 | false | CC1(C)CCC2C1C2(C)C | O=S1(=O)C=CC2CC21 | 160.194 | 35.9616 | -0.3221 | 3 | 1 | 18 | 54.37 |
CN1C(=S)NNC=C1C#N | CN1C(=S)NNC=C1C#N | true | CCC1CCCC(C)C1C | S=C1NC=CNN1 | 154.198 | 40.3284 | -0.32412 | 3 | 2 | 16 | 51.09 |
NC1=C2NC=C(Cl)C2=CS1 | Nc1scc2c(Cl)c[nH]c12 | false | CC1CCC2C(C)CCC12 | c1cc2cscc2[nH]1 | 172.64 | 45.5981 | 2.465 | 2 | 2 | 15 | 41.81 |
CCC1=C(N)C=C(NC)S1 | CCc1sc(NC)cc1N | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 156.254 | 47.6561 | 1.9344 | 3 | 2 | 22 | 38.05 |
CCNC(=O)C1=NN=CS1 | CCNC(=O)c1nncs1 | false | CCCC(C)C1CCCC1 | c1nncs1 | 157.198 | 37.9162 | 0.2878 | 4 | 1 | 17 | 54.88 |
CC(CC#N)S(=O)(=O)C#N | CC(CC#N)S(=O)(=O)C#N | true | CCCC(C)C(C)(C)CC | 158.182 | 34.2248 | 0.18446 | 4 | 0 | 16 | 81.72 | |
CC(N)=CS(=O)(=O)ON=C | C=NOS(=O)(=O)C=C(C)N | false | CCCC(C)(C)CC(C)C | 164.186 | 37.4982 | -0.2316 | 5 | 1 | 18 | 81.75 | |
COS(=O)(=O)C(=N)N1CC1 | COS(=O)(=O)C(=N)N1CC1 | true | CCC(C)(C)C(C)C1CC1 | C1CN1 | 164.186 | 35.2285 | -0.78703 | 4 | 1 | 18 | 70.23 |
CC(O)CN1C=C(Cl)C=N1 | CC(O)Cn1cc(Cl)cn1 | false | CC(C)CC1CCC(C)C1 | c1cn[nH]c1 | 160.604 | 38.9178 | 0.9173 | 3 | 1 | 19 | 38.05 |
NC1=CN2C=C(Cl)C=C2N1 | Nc1cn2cc(Cl)cc2[nH]1 | false | CC1CC2CC(C)CC2C1 | c1cc2[nH]ccn2c1 | 155.588 | 41.1701 | 1.503 | 2 | 2 | 16 | 46.22 |
C=CS(=O)(=O)NCC1CC1 | C=CS(=O)(=O)NCC1CC1 | true | CCC(C)(C)CCC1CC1 | C1CC1 | 161.226 | 39.8435 | 0.4593 | 2 | 1 | 21 | 46.17 |
CC1=CC(C)=C2SN=CN12 | Cc1cc(C)n2cnsc12 | false | CC1CC(C)C2CCCC12 | c1cc2sncn2c1 | 152.222 | 42.543 | 2.01264 | 3 | 0 | 18 | 17.3 |
CC1=CC2=C(S1)SC(N)=N2 | Cc1cc2nc(N)sc2s1 | false | CC1CC2CC(C)CC2C1 | c1cc2ncsc2s1 | 170.262 | 46.6464 | 2.24842 | 4 | 1 | 16 | 38.91 |
S=C1NCCN1C1CCC1 | S=C1NCCN1C1CCC1 | true | CC1CCCC1C1CCC1 | S=C1NCCN1C1CCC1 | 156.254 | 44.9457 | 0.729 | 1 | 1 | 22 | 15.27 |
CCC(N)C1=C(O)SN=C1 | CCC(N)c1cnsc1O | false | CCC(C)C1CCCC1C | c1cnsc1 | 158.226 | 40.9982 | 1.2585 | 4 | 2 | 20 | 59.14 |
C#CC=COC1=CSN=N1 | C#CC=COc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 152.178 | 38.51 | 1.0638 | 4 | 0 | 14 | 35.01 |
C=CC1NC1C1=CSN=N1 | C=CC1NC1c1csnn1 | false | CCC1CC1C1CCCC1 | c1snnc1C1CN1 | 153.21 | 39.7707 | 0.737 | 4 | 1 | 17 | 47.72 |
S=C1NOC2(CC2N1)C#C | C#CC12CC1NC(=S)NO2 | false | CCC12CCC(C)CC1C2 | S=C1NOC2CC2N1 | 154.194 | 39.9234 | -0.46 | 2 | 2 | 16 | 33.29 |
C=C1CCN2C1CS2(=O)=O | C=C1CCN2C1CS2(=O)=O | true | CC1CCC2C1CC2(C)C | C=C1CCN2C1CS2(=O)=O | 159.21 | 38.0378 | -0.0397 | 2 | 0 | 19 | 37.38 |
C1C2NC3=C(OC12)SC=N3 | c1nc2c(s1)OC1CC1N2 | false | C1CC2CC3CC3CC2C1 | c1nc2c(s1)OC1CC1N2 | 154.194 | 38.5577 | 1.0883 | 4 | 1 | 16 | 34.15 |
CC1=NC=C(Cl)C(C)=C1Cl | Cc1ncc(Cl)c(C)c1Cl | false | CC1CCC(C)C(C)C1C | c1ccncc1 | 176.046 | 43.731 | 3.00524 | 1 | 0 | 17 | 12.89 |
OC1C=CC2NC2S1(=O)=O | O=S1(=O)C(O)C=CC2NC21 | false | CC1CCC2CC2C1(C)C | O=S1(=O)CC=CC2NC21 | 161.182 | 34.7783 | -1.4127 | 4 | 2 | 17 | 76.31 |
NN=C1C=CC=CC(Cl)=C1 | NN=c1ccccc(Cl)c1 | false | CCC1CCCCC(C)C1 | N=c1cccccc1 | 154.6 | 41.2024 | 1.1144 | 2 | 1 | 17 | 38.38 |
C=CS(=O)(=O)OCCC#N | C=CS(=O)(=O)OCCC#N | true | CCCCCC(C)(C)CC | 161.182 | 35.2988 | 0.38998 | 4 | 0 | 17 | 67.16 | |
CC1=C(O)C(Cl)=C(O1)C#C | C#Cc1oc(C)c(O)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccoc1 | 156.568 | 38.0548 | 1.92832 | 2 | 1 | 15 | 33.37 |
CON=C1NN=C(S1)C#C | C#Cc1n[nH]c(=NOC)s1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ncs1 | 155.182 | 36.9717 | -0.0854 | 4 | 1 | 15 | 50.27 |
CS(=O)(=O)N1CC1C(N)=N | CS(=O)(=O)N1CC1C(=N)N | false | CC(C)C1CC1C(C)(C)C | C1CN1 | 163.202 | 37.2519 | -1.43383 | 3 | 2 | 19 | 87.02 |
CCN1N2CC2CS1(=O)=O | CCN1N2CC2CS1(=O)=O | true | CCC1C2CC2CC1(C)C | O=S1(=O)CC2CN2N1 | 162.214 | 36.6608 | -0.7491 | 3 | 0 | 20 | 40.39 |
ClC1=C(NSC1=O)C1CC1 | O=c1s[nH]c(C2CC2)c1Cl | false | CC1CCC(C2CC2)C1C | O=c1cc(C2CC2)[nH]s1 | 175.64 | 41.9247 | 1.9672 | 2 | 1 | 16 | 32.86 |
CC=C(C)CC1=NSC=C1 | CC=C(C)Cc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 153.25 | 45.249 | 2.6518 | 2 | 0 | 21 | 12.89 |
O=CCC(=O)C1=NSC=C1 | O=CCC(=O)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 155.178 | 37.1255 | 0.9148 | 4 | 0 | 15 | 47.03 |
CN=C1C=NC=C(Cl)C=N1 | CN=c1cncc(Cl)cn1 | false | CCC1CCCC(C)CC1 | N=c1cncccn1 | 155.588 | 38.529 | 0.6605 | 3 | 0 | 16 | 38.14 |
O=S1(=O)COC=CC=NN1 | O=S1(=O)COC=CC=NN1 | true | CC1(C)CCCCCCC1 | O=S1(=O)COC=CC=NN1 | 162.17 | 35.6395 | -0.607 | 4 | 1 | 16 | 67.76 |
C=COC1=NC=C(S1)C=C | C=COc1ncc(C=C)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 153.206 | 43.03 | 2.3084 | 3 | 0 | 17 | 22.12 |
CC1=CC(Cl)=C(N1)OC=O | Cc1cc(Cl)c(OC=O)[nH]1 | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 159.572 | 37.2317 | 1.51172 | 2 | 1 | 16 | 42.09 |
CC(=O)C(CO)S(C)(=O)=O | CC(=O)C(CO)S(C)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 166.198 | 36.3986 | -1.0191 | 4 | 1 | 20 | 71.44 | |
C=CNC(=S)NC(=O)C=C | C=CNC(=S)NC(=O)C=C | true | CCCC(C)CC(C)CC | 156.21 | 44.2704 | 0.3066 | 2 | 2 | 18 | 41.13 | |
CC1ONC(=S)NCC=C1 | CC1C=CCNC(=S)NO1 | false | CC1CCCCC(C)CC1 | S=C1NCC=CCON1 | 158.226 | 43.4234 | 0.3404 | 2 | 2 | 20 | 33.29 |
NN=CS(=O)(=O)OCC=C | C=CCOS(=O)(=O)C=NN | false | CCCCC(C)(C)CCC | 164.186 | 37.7482 | -0.5792 | 5 | 1 | 18 | 81.75 | |
ONS(=O)(=O)C1=CCC=C1 | O=S(=O)(NO)C1=CCC=C1 | false | CCC(C)(C)C1CCCC1 | C1=CCC=C1 | 161.182 | 35.682 | 0.1388 | 3 | 2 | 17 | 66.4 |
C1CC(C1)NC1=CN=CS1 | c1ncc(NC2CCC2)s1 | false | C1CCC(CC2CCC2)C1 | c1ncc(NC2CCC2)s1 | 154.238 | 43.3757 | 2.1075 | 3 | 1 | 20 | 24.92 |
CCS(=O)(=O)CC(=C)C#N | C=C(C#N)CS(=O)(=O)CC | false | CCC(C)CC(C)(C)CC | 159.21 | 39.0808 | 0.50088 | 3 | 0 | 19 | 57.93 | |
CNC1=NC(OC=C)=CS1 | C=COc1csc(NC)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 156.21 | 42.4857 | 1.7071 | 4 | 1 | 18 | 34.15 |
CC1CN2CC(C2)S1(=O)=O | CC1CN2CC(C2)S1(=O)=O | true | CC1CC2CC(C2)C1(C)C | O=S1(=O)CCN2CC1C2 | 161.226 | 38.6098 | -0.5125 | 3 | 0 | 21 | 37.38 |
O=CC#CS(=O)(=O)CC#N | N#CCS(=O)(=O)C#CC=O | false | CCCCC(C)(C)CCC | 157.15 | 33.2398 | -0.91542 | 4 | 0 | 13 | 75 | |
CC1(C)CC2=C(C1)N=NS2 | CC1(C)Cc2nnsc2C1 | false | CC1(C)CC2CCCC2C1 | C1Cc2nnsc2C1 | 154.238 | 41.098 | 1.6629 | 3 | 0 | 20 | 25.78 |
CC1=C2N=CSN2C=C1O | Cc1c(O)cn2scnc12 | false | CC1CC2CCCC2C1C | c1cc2ncsn2c1 | 154.194 | 39.4708 | 1.40982 | 4 | 1 | 16 | 37.53 |
CC(O)C(=C)OS(C)(=O)=O | C=C(OS(C)(=O)=O)C(C)O | false | CC(C)C(C)CC(C)(C)C | 166.198 | 36.7496 | -0.1429 | 4 | 1 | 20 | 63.6 | |
CC1=C2CC=CC2=C(C)S1 | Cc1sc(C)c2c1C=CC2 | false | CC1CC(C)C2CCCC12 | C1=Cc2cscc2C1 | 150.246 | 46.531 | 2.93424 | 1 | 0 | 20 | 0 |
CC(N)S(=O)(=O)NC(C)=N | CC(=N)NS(=O)(=O)C(C)N | false | CC(C)CC(C)(C)C(C)C | 165.218 | 39.1056 | -0.79233 | 4 | 3 | 21 | 96.04 | |
CCC1CNC(=S)N2CC12 | CCC1CNC(=S)N2CC12 | true | CCC1CCC(C)C2CC12 | S=C1NCCC2CN12 | 156.254 | 44.8757 | 0.5849 | 1 | 1 | 22 | 15.04 |
CC(N)C(O)C1=NC=NS1 | CC(N)C(O)c1ncns1 | false | CC(C)C(C)C1CCCC1 | c1ncsn1 | 159.214 | 38.5182 | -0.0813 | 5 | 2 | 19 | 72.03 |
C#CC1=CC(=CS1)C1CO1 | C#Cc1cc(C2CO2)cs1 | false | CCC1CCC(C2CC2)C1 | c1cc(C2CO2)cs1 | 150.202 | 40.947 | 1.8007 | 2 | 0 | 16 | 12.53 |
NC1=CC(C2CC2)=C(N)S1 | Nc1cc(C2CC2)c(N)s1 | false | CC1CC(C)C(C2CC2)C1 | c1cc(C2CC2)cs1 | 154.238 | 45.1188 | 1.7899 | 3 | 2 | 20 | 52.04 |
CN=C(C)N=C1SNC=C1 | CN=C(C)N=c1cc[nH]s1 | false | CCC(C)CC1CCCC1 | N=c1cc[nH]s1 | 155.226 | 43.2657 | 1.0251 | 2 | 1 | 19 | 40.51 |
CC1=C2CN3CC3C2=NS1 | Cc1snc2c1CN1CC21 | false | CC1CCC2C1CC1CC12 | c1snc2c1CN1CC21 | 152.222 | 40.002 | 1.32182 | 3 | 0 | 18 | 15.9 |
CN=C1SC(=CN1C)C#N | CN=c1sc(C#N)cn1C | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 153.21 | 39.492 | 0.48878 | 4 | 0 | 17 | 41.08 |
CC1=C2N=C(N)NC2=CS1 | Cc1scc2[nH]c(N)nc12 | false | CC1CC2CCC(C)C2C1 | c1nc2cscc2[nH]1 | 153.21 | 43.1201 | 1.51502 | 3 | 2 | 17 | 54.7 |
CNCCCOS(C)(=O)=O | CNCCCOS(C)(=O)=O | true | CCCCCCC(C)(C)C | 167.23 | 39.3395 | -0.4279 | 4 | 1 | 23 | 55.4 | |
CCC=CC1=C(Cl)C=NS1 | CCC=Cc1sncc1Cl | false | CCCCC1CCCC1C | c1cnsc1 | 173.668 | 46.449 | 3.2197 | 2 | 0 | 18 | 12.89 |
CC1=C(Cl)C2=C(N1)OCO2 | Cc1[nH]c2c(c1Cl)OCO2 | false | CC1CC2CCCC2C1C | c1cc2c([nH]1)OCO2 | 159.572 | 36.6627 | 1.70522 | 2 | 1 | 16 | 34.25 |
CC(C)N1SC(C=N1)=NO | CC(C)n1ncc(=NO)s1 | false | CCC1CCC(C(C)C)C1 | N=c1cn[nH]s1 | 159.214 | 37.8385 | 0.8154 | 5 | 1 | 19 | 50.41 |
CC1(CCO1)C1=NSN=C1 | CC1(c2cnsn2)CCO1 | false | CC1(C2CCCC2)CCC1 | c1nsnc1C1CCO1 | 156.21 | 37.83 | 1.1736 | 4 | 0 | 18 | 35.01 |
CC1CC(O)S(=O)(=O)N1C | CC1CC(O)S(=O)(=O)N1C | true | CC1CC(C)C(C)(C)C1C | O=S1(=O)CCCN1 | 165.214 | 36.7686 | -0.6414 | 3 | 1 | 21 | 57.61 |
ON=CCC1=CC=C(O)S1 | ON=CCc1ccc(O)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 157.194 | 39.9663 | 1.4562 | 4 | 2 | 17 | 52.82 |
NN1CC2(O)CC2S1(=O)=O | NN1CC2(O)CC2S1(=O)=O | true | CC1CC2(C)CC2C1(C)C | O=S1(=O)NCC2CC21 | 164.186 | 33.168 | -1.9911 | 4 | 2 | 18 | 83.63 |
O=C1NC2CC(N1)S2(=O)=O | O=C1NC2CC(N1)S2(=O)=O | true | CC1CC2CC(C1)C2(C)C | O=C1NC2CC(N1)S2(=O)=O | 162.17 | 32.7802 | -1.2301 | 3 | 2 | 16 | 75.27 |
CCN1SC=CC1=NOC | CCn1sccc1=NOC | false | CCCC1CCCC1CC | N=c1ccs[nH]1 | 158.226 | 40.555 | 1.0316 | 4 | 0 | 20 | 26.52 |
CN1NC2C(N)C2S1(=O)=O | CN1NC2C(N)C2S1(=O)=O | true | CC1C2CC(C)C(C)(C)C12 | O=S1(=O)NNC2CC21 | 163.202 | 35.3699 | -2.1557 | 4 | 2 | 19 | 75.43 |
NC(=N)C1=CSN=C1CO | N=C(N)c1csnc1CO | false | CCC1CCCC1C(C)C | c1cnsc1 | 157.198 | 39.0529 | -0.08053 | 4 | 3 | 17 | 82.99 |
ON1C=NCS(=O)(=O)C1=C | C=C1N(O)C=NCS1(=O)=O | false | CC1CCCC(C)(C)C1C | C=C1NC=NCS1(=O)=O | 162.17 | 35.0443 | -0.437 | 5 | 1 | 16 | 69.97 |
CNC(=S)NOC1(C)CC1 | CNC(=S)NOC1(C)CC1 | true | CCC(C)CCC1(C)CC1 | C1CC1 | 160.242 | 43.5174 | 0.5644 | 2 | 2 | 22 | 33.29 |
CCCC(C#C)S(C)(=O)=O | C#CC(CCC)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 160.238 | 42.3728 | 0.8329 | 2 | 0 | 22 | 34.14 | |
NC1=C(Cl)C=C(C#C)N1O | C#Cc1cc(Cl)c(N)n1O | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 156.572 | 38.9739 | 0.9423 | 3 | 2 | 15 | 51.18 |
CC1C2C(NC(=S)N12)C#C | C#CC1NC(=S)N2C(C)C12 | false | CCC1CC(C)C2C(C)C12 | S=C1NCC2CN12 | 152.222 | 43.4437 | -0.051 | 1 | 1 | 18 | 15.04 |
C=C1OC=C(C=O)S1(=O)=O | C=C1OC=C(C=O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | C=C1OC=CS1(=O)=O | 160.15 | 33.2918 | -0.0571 | 4 | 0 | 14 | 60.44 |
CCNC1=CC(=O)N(C)S1 | CCNc1cc(=O)n(C)s1 | false | CCCC1CC(C)C(C)C1 | O=c1ccs[nH]1 | 158.226 | 43.7237 | 0.8786 | 4 | 1 | 20 | 34.03 |
CN1SC(=N)N=C1OC=C | C=COc1nc(=N)sn1C | false | CCCC1CC(C)CC1C | N=c1nc[nH]s1 | 157.198 | 37.7647 | 0.48337 | 5 | 1 | 17 | 50.9 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.