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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1=C(CC2COC2C#N)N=NS1 | N#CC1OCC1Cc1nnsc1O | false | CCC1CCC1CC1CCCC1C | c1snnc1CC1COC1 | 197.219 | 44.1208 | 0.32478 | 6 | 1 | 20 | 79.03 |
NC1C(CCC2=C1SC(N)=C2)C#C | C#CC1CCc2cc(N)sc2C1N | false | CCC1CCC2CC(C)CC2C1C | c1cc2c(s1)CCCC2 | 192.287 | 56.3038 | 1.5257 | 3 | 2 | 25 | 52.04 |
C=C(C1CO1)C1=NSN=C1N1CC1 | C=C(c1nsnc1N1CC1)C1CO1 | false | CC(C1CC1)C1CCCC1C1CC1 | C=C(c1nsnc1N1CC1)C1CO1 | 195.247 | 50.896 | 0.7701 | 5 | 0 | 22 | 41.32 |
C1C2NC3C2CCC2=NSC=C2C13 | c1snc2c1C1CC3NC1C3CC2 | false | C1CC2CCC3C4CC(C2C1)C3C4 | c1snc2c1C1CC3NC1C3CC2 | 192.287 | 51.9947 | 1.5332 | 3 | 1 | 25 | 24.92 |
C=CC1ONC(=N)C1C1=NC=NS1 | C=CC1ONC(=N)C1c1ncns1 | false | CCC1CCC(C)C1C1CCCC1 | N=C1NOCC1c1ncns1 | 196.235 | 48.5824 | 0.68837 | 5 | 2 | 21 | 70.89 |
CC(C)=CC1(C)CN(O)C(=S)N1N | CC(C)=CC1(C)CN(O)C(=S)N1N | true | CC(C)CC1(C)CC(C)C(C)C1C | S=C1NCCN1 | 201.295 | 54.9529 | 0.8767 | 3 | 2 | 28 | 52.73 |
CC(C)=CC1OS(=O)(=O)OCC1N | CC(C)=CC1OS(=O)(=O)OCC1N | true | CC(C)CC1CC(C)(C)CCC1C | O=S1(=O)OCCCO1 | 207.251 | 47.1512 | -0.0599 | 5 | 1 | 26 | 78.62 |
NC1(CO)CN2C1=C(CO)SC2=O | NC1(CO)Cn2c1c(CO)sc2=O | false | CCC1CC(C)C2CC(C)(CC)C12 | O=c1scc2n1CC2 | 202.235 | 47.453 | -1.438 | 6 | 3 | 23 | 88.48 |
CC(=C)N1N2C(=S)NN=C2C=C1C | C=C(C)n1c(C)cc2n[nH]c(=S)n21 | false | CC(C)C1C(C)CC2CCC(C)C21 | S=c1[nH]nc2cc[nH]n12 | 194.263 | 54.1077 | 1.99241 | 4 | 1 | 23 | 38.02 |
CC1(O)C2CCC2C2=CSC(N)=C12 | CC1(O)c2c(csc2N)C2CCC21 | false | CC1CCC2C3CCC3C(C)(C)C12 | c1scc2c1CC1CCC21 | 195.287 | 53.7672 | 2.045 | 3 | 2 | 26 | 46.25 |
CC1(C)OC2=C(CC1N)SC(N)=N2 | CC1(C)Oc2nc(N)sc2CC1N | false | CC1CC2CC(C)C(C)(C)CC2C1 | c1nc2c(s1)CCCO2 | 199.279 | 52.9128 | 0.7661 | 5 | 2 | 26 | 74.16 |
C=C1C#CCN=CNCCS1(=O)=O | C=C1C#CCN=CNCCS1(=O)=O | true | CC1CCCCCCCCC1(C)C | C=C1C#CCN=CNCCS1(=O)=O | 198.247 | 52.0645 | -0.4502 | 4 | 1 | 23 | 58.53 |
COCC1NNC(=S)NCC1CN | COCC1NNC(=S)NCC1CN | true | CCCC1CCC(C)CCC1CC | S=C1NCCCNN1 | 204.299 | 55.0805 | -1.4414 | 4 | 4 | 29 | 71.34 |
OCC=CC1=NC=C(COC=O)S1 | O=COCc1cnc(C=CCO)s1 | false | CCCCC1CCC(CCCC)C1 | c1cscn1 | 199.231 | 49.0868 | 0.8216 | 5 | 1 | 22 | 59.42 |
CC(O)(C=CC1=NC(=N)SN1)C#N | CC(O)(C#N)C=Cc1nc(=N)s[nH]1 | false | CCC(C)(C)CCC1CCC(C)C1 | N=c1nc[nH]s1 | 196.235 | 47.5902 | 0.23845 | 5 | 3 | 21 | 96.55 |
OC(=O)C1CCN1CC1=NC=NS1 | O=C(O)C1CCN1Cc1ncns1 | false | CC(C)C1CCC1CC1CCCC1 | c1nsc(CN2CCC2)n1 | 199.235 | 46.3598 | 0.197 | 5 | 1 | 22 | 66.32 |
ON1C(=O)SC2=C1CC(CC2)C#C | C#CC1CCc2sc(=O)n(O)c2C1 | false | CCC1CCC2CC(C)C(C)C2C1 | O=c1[nH]c2c(s1)CCCC2 | 195.243 | 50.1115 | 0.8852 | 4 | 1 | 22 | 42.23 |
CC=CCC(OC1=NSN=C1)=CC | CC=CCC(=CC)Oc1cnsn1 | false | CCCCC(CC)CC1CCCC1 | c1cnsn1 | 196.275 | 53.725 | 2.7869 | 4 | 0 | 25 | 35.01 |
OCC12CC(O1)C1CC(O1)S2(=O)=O | O=S1(=O)C2CC(O2)C2CC1(CO)O2 | false | CCC12CC(C1)C1CC(C1)C2(C)C | O=S1(=O)C2CC(O2)C2CC1O2 | 206.219 | 41.5046 | -0.9927 | 5 | 1 | 23 | 72.83 |
CC1OCCOCCCNS1(=O)=O | CC1OCCOCCCNS1(=O)=O | true | CC1CCCCCCCCC1(C)C | O=S1(=O)COCCOCCCN1 | 209.267 | 47.7725 | -0.3113 | 4 | 1 | 28 | 64.63 |
CC1=CC(CN=CN1)S(=O)(=O)C#C | C#CS(=O)(=O)C1C=C(C)NC=NC1 | false | CCC(C)(C)C1CCCCC(C)C1 | C1=CNC=NCC1 | 198.247 | 51.7925 | -0.1042 | 4 | 1 | 23 | 58.53 |
NC1CN2CC1C1=C(C2)SNC1=O | NC1CN2Cc3s[nH]c(=O)c3C1C2 | false | CC1CC2CC3CCC(C)C3C1C2 | O=c1[nH]sc2c1C1CCN(C2)C1 | 197.263 | 50.9331 | -0.3235 | 4 | 2 | 24 | 62.12 |
CCOCC1=C2NC(=O)C2=C(N)S1 | CCOCc1sc(N)c2c1NC2=O | false | CCCCC1CC(C)C2C(C)CC12 | O=C1Nc2cscc21 | 198.247 | 52.0146 | 1.4325 | 4 | 2 | 23 | 64.35 |
CC1CC(CS(=O)(=O)NO)N2CC12 | CC1CC(CS(=O)(=O)NO)N2CC12 | true | CCC(C)(C)CC1CC(C)C2CC12 | C1CC2CN2C1 | 206.267 | 46.772 | -0.6124 | 4 | 2 | 27 | 69.41 |
CC1(N)CC(C1)NC1=CNSC1=O | CC1(N)CC(Nc2c[nH]sc2=O)C1 | false | CC1CCCC1CC1CC(C)(C)C1 | O=c1s[nH]cc1NC1CCC1 | 199.279 | 54.1768 | 0.7281 | 4 | 3 | 26 | 70.91 |
CCC1=NOC(C)(C1)C1=CN=CS1 | CCC1=NOC(C)(c2cncs2)C1 | false | CCC1CCC(C)(C2CCCC2)C1 | C1=NOC(c2cncs2)C1 | 196.275 | 52.894 | 2.5446 | 4 | 0 | 25 | 34.48 |
CNCC(=O)OC1=CC(C)=C(N)S1 | CNCC(=O)Oc1cc(C)c(N)s1 | false | CCCC(C)CC1CC(C)C(C)C1 | c1ccsc1 | 200.263 | 53.0301 | 0.76352 | 5 | 2 | 25 | 64.35 |
CNC(C)C1=C(CC#N)C(O)=CS1 | CNC(C)c1scc(O)c1CC#N | false | CCCC1C(C)CCC1C(C)CC | c1ccsc1 | 196.275 | 52.7755 | 1.80018 | 4 | 2 | 25 | 56.05 |
CC1C2C(C=C)=CC1(C=O)S2(=O)=O | C=CC1=CC2(C=O)C(C)C1S2(=O)=O | false | CCC1CC2(CC)C(C)C1C2(C)C | O=S1(=O)C2C=CC1C2 | 198.243 | 48.9468 | 0.4832 | 3 | 0 | 23 | 51.21 |
CC(CC#C)CC12CC1NC(=S)N2 | C#CCC(C)CC12CC1NC(=S)N2 | false | CCCC(C)CC12CC(C)CC1C2 | S=C1NC2CC2N1 | 194.303 | 57.2364 | 1.0247 | 1 | 2 | 27 | 24.06 |
CC=C(C=O)C=C(C)N(C)C(N)=S | CC=C(C=O)C=C(C)N(C)C(N)=S | true | CCC(CC)CC(C)C(C)C(C)C | 198.291 | 58.1264 | 1.2108 | 2 | 1 | 27 | 46.33 | |
ClC1=C(ON=C(C2CN2)C1=O)C=C | C=Cc1onc(C2CN2)c(=O)c1Cl | false | CCC1CCC(C2CC2)C(C)C1C | O=c1cconc1C1CN1 | 198.609 | 48.6177 | 0.9755 | 4 | 1 | 20 | 65.04 |
S=C1NNC2CCC(CC=NN1)=C2 | S=C1NN=CCC2=CC(CC2)NN1 | false | CC1CCCCC2CCC(CC1)C2 | S=C1NN=CCC2=CC(CC2)NN1 | 196.279 | 56.2191 | 0.4334 | 3 | 3 | 25 | 48.45 |
NN=CNC(=C)C1OC2=CSC=C12 | C=C(NC=NN)C1Oc2cscc21 | false | CCCCC(C)C1CC2CCCC21 | c1scc2c1CO2 | 195.247 | 52.6431 | 1.1869 | 4 | 2 | 22 | 59.64 |
O=S1(=O)COC23CNCC2=CCC13 | O=S1(=O)COC23CNCC2=CCC31 | false | CC1(C)CCC23CCCC2CCC13 | O=S1(=O)COC23CNCC2=CCC31 | 201.247 | 46.9605 | -0.5704 | 4 | 1 | 24 | 55.4 |
ClC1=CSC(C(=C)C#N)=C1CC#N | C=C(C#N)c1scc(Cl)c1CC#N | false | CCCC1C(C)CCC1C(C)CC | c1ccsc1 | 208.673 | 53.293 | 3.00436 | 3 | 0 | 18 | 47.58 |
CC1CCC1(C#N)C1=NC=C(O)S1 | CC1CCC1(C#N)c1ncc(O)s1 | false | CCC1(C2CCC(C)C2)CCC1C | c1csc(C2CCC2)n1 | 194.259 | 49.4678 | 2.03998 | 4 | 1 | 23 | 56.91 |
CC1CC(NC1=N)C1=NC=C(C)S1 | Cc1cnc(C2CC(C)C(=N)N2)s1 | false | CC1CCC(C2CC(C)C(C)C2)C1 | N=C1CCC(c2nccs2)N1 | 195.291 | 54.2354 | 2.09929 | 3 | 2 | 26 | 48.77 |
CNCC(C)CC1=C(C)C(N)=CS1 | CNCC(C)Cc1scc(N)c1C | false | CCCC(C)CC1CCC(C)C1C | c1ccsc1 | 198.335 | 60.2631 | 2.03672 | 3 | 2 | 31 | 38.05 |
O=S1(=O)CCCC2NC(C1)C1CC21 | O=S1(=O)CCCC2NC(C1)C1CC21 | true | CC1(C)CCCC2CC(C1)C1CC21 | O=S1(=O)CCCC2NC(C1)C1CC21 | 201.291 | 50.1965 | 0.1715 | 3 | 1 | 28 | 46.17 |
COC(=O)C1CN(C1C)S(C)(=O)=O | COC(=O)C1CN(S(C)(=O)=O)C1C | false | CCC(C)C1CC(C(C)(C)C)C1C | C1CNC1 | 207.251 | 46.5178 | -0.5607 | 4 | 0 | 26 | 63.68 |
ON(C=C)C1=NS(=O)(=O)CCOC1 | C=CN(O)C1=NS(=O)(=O)CCOC1 | false | CCC(C)C1CCCCC(C)(C)C1 | O=S1(=O)CCOCC=N1 | 206.223 | 45.8633 | -0.4204 | 5 | 1 | 23 | 79.2 |
O=C1OC=CC2CNC(=S)N2C=C1 | O=C1C=CN2C(=S)NCC2C=CO1 | false | CC1CCCC2CCC(C)C2CC1 | O=C1C=CN2C(=S)NCC2C=CO1 | 196.231 | 50.5997 | 0.1293 | 3 | 1 | 21 | 41.57 |
C=C1CCN=C1NC1=NSC(=O)S1 | C=C1CCN=C1Nc1nsc(=O)s1 | false | CC1CCC(CC2CCCC2C)C1 | C=C1CCN=C1Nc1nsc(=O)s1 | 213.287 | 55.9427 | 1.3351 | 6 | 1 | 20 | 54.35 |
CC=C1C=CC(=CNC(N)=S)C=C1 | CC=c1ccc(=CNC(N)=S)cc1 | false | CCC1CCC(CCC(C)C)CC1 | C=c1ccc(=C)cc1 | 192.287 | 60.2171 | 0.0582 | 1 | 2 | 25 | 38.05 |
CC1COC1C1NN=C2SNN=C12 | CC1COC1C1NN=C2SNN=C21 | false | CC1CCC1C1CCC2CCCC21 | C1CC(C2NN=C3SNN=C32)O1 | 198.251 | 51.4244 | -0.086 | 6 | 2 | 23 | 58.01 |
CNCCC(CC=C)CS(O)(=O)=O | C=CCC(CCNC)CS(=O)(=O)O | false | CCCCC(CCC)CC(C)(C)C | 207.295 | 53.2633 | 0.676 | 3 | 2 | 30 | 66.4 | |
CC1NS(=O)(=O)C(=C1)C(O)C1CN1 | CC1C=C(C(O)C2CN2)S(=O)(=O)N1 | false | CC1CC(C(C)C2CC2)C(C)(C)C1 | O=S1(=O)NCC=C1CC1CN1 | 204.251 | 47.398 | -1.4755 | 4 | 3 | 25 | 88.34 |
CC12OC3=C(N)SN=C3C1NC2=O | CC12Oc3c(nsc3N)C1NC2=O | false | CC1CCC2C1CC1(C)C(C)CC21 | O=C1NC2c3nscc3OC12 | 197.219 | 46.4431 | 0.0473 | 5 | 2 | 20 | 77.24 |
CCNN1CC(O)C(N)CS1(=O)=O | CCNN1CC(O)C(N)CS1(=O)=O | true | CCCC1CC(C)C(C)CC1(C)C | O=S1(=O)CCCCN1 | 209.271 | 48.1517 | -2.1555 | 5 | 3 | 28 | 95.66 |
CC1=CNC=CC=NNS(=O)(=O)N1 | CC1=CNC=CC=NNS(=O)(=O)N1 | true | CC1CCCCCCCC(C)(C)C1 | O=S1(=O)NC=CNC=CC=NN1 | 202.239 | 49.7159 | -0.6256 | 4 | 3 | 23 | 82.59 |
C=CC1CCC2C3C12CNS3(=O)=O | C=CC1CCC2C3C12CNS3(=O)=O | true | CCC1CCC2C3C(C)(C)CCC123 | O=S1(=O)NCC23CCCC2C31 | 199.275 | 49.5545 | 0.5002 | 2 | 1 | 26 | 46.17 |
S=C1NNCC2=NC3=C(OC=C3)N12 | S=C1NNCc2nc3ccoc3n21 | false | CC1CCCC2CC3CCCC3C12 | S=C1NNCc2nc3ccoc3n21 | 194.219 | 49.9704 | 0.3701 | 5 | 2 | 19 | 55.02 |
CC(CO)=CC(CS(O)(=O)=O)C=C | C=CC(C=C(C)CO)CS(=O)(=O)O | false | CCC(C)CC(CC)CC(C)(C)C | 206.263 | 50.9454 | 0.615 | 3 | 2 | 27 | 74.6 | |
ClC1=COC2=C1CC1=CC3CN3C21 | Clc1coc2c1CC1=CC3CN3C12 | false | CC1CCC2C1CC1CC3CC3C12 | C1=C2Cc3ccoc3C2N2CC12 | 193.633 | 48.74 | 2.1544 | 2 | 0 | 21 | 16.15 |
N=CNC=CC1CNC(=S)NC=C1 | N=CNC=CC1C=CNC(=S)NC1 | false | CCCCCC1CCCC(C)CC1 | S=C1NC=CCCN1 | 196.279 | 57.4258 | 0.30437 | 2 | 4 | 25 | 59.94 |
ClC1=C(SC=C1)C12NC1CNN=C2 | Clc1ccsc1C12C=NNCC1N2 | false | CC1CCCC1C12CCCCC1C2 | C1=NNCC2NC12c1cccs1 | 213.693 | 54.4254 | 1.1576 | 4 | 2 | 21 | 46.33 |
CCC1C(C#C)=C(OS1(=O)=O)C#C | C#CC1=C(C#C)C(CC)S(=O)(=O)O1 | false | CCC1CC(C)(C)C(CC)C1CC | O=S1(=O)CC=CO1 | 196.227 | 48.7758 | 0.6455 | 3 | 0 | 21 | 43.37 |
CC=CC(NC(N)=S)=CC1NC1C | CC=CC(=CC1NC1C)NC(N)=S | false | CCCC(CC(C)C)CC1CC1C | C1CN1 | 197.307 | 59.2038 | 0.6399 | 2 | 3 | 28 | 59.99 |
O=S1(=O)CC2(CC#N)CC2(O1)C#N | N#CCC12CC1(C#N)OS(=O)(=O)C2 | false | CCCC12CC(C)(C)CC1(CC)C2 | O=S1(=O)CC2CC2O1 | 198.203 | 40.4958 | -0.08744 | 5 | 0 | 19 | 90.95 |
CC1=NC(C(=O)C2CC2)=C(S1)C#N | Cc1nc(C(=O)C2CC2)c(C#N)s1 | false | CCC1CC(C)CC1C(C)C1CC1 | O=C(c1cscn1)C1CC1 | 192.243 | 48.6205 | 1.9159 | 4 | 0 | 21 | 53.75 |
NC1=C2SC(CO)=NN2C(C=C)=C1 | C=Cc1cc(N)c2sc(CO)nn12 | false | CCC1CC2C(C)CC(CC)C2C1 | c1cc2scnn2c1 | 195.247 | 53.4952 | 1.1133 | 5 | 2 | 22 | 63.55 |
CCC1=CN=C(N1)N1SC=NC1=O | CCc1cnc(-n2scnc2=O)[nH]1 | false | CCC1CCC(C2CCCC2C)C1 | O=c1ncsn1-c1ncc[nH]1 | 196.235 | 49.2347 | 0.5795 | 5 | 1 | 21 | 63.57 |
CC1OCC1C1=NC2=C(N1)C=CS2 | CC1OCC1c1nc2sccc2[nH]1 | false | CC1CCC1C1CC2CCCC2C1 | c1cc2[nH]c(C3COC3)nc2s1 | 194.259 | 52.1257 | 2.1267 | 3 | 1 | 23 | 37.91 |
CC1(O)CCC2=C(N=NS2)C1(C)O | CC1(O)CCc2snnc2C1(C)O | false | CC1(C)CCC2CCCC2C1(C)C | C1CCc2snnc2C1 | 200.263 | 48.4246 | 0.4428 | 5 | 2 | 25 | 66.24 |
OCC12CCC1C1=C(C2)C(Cl)=CN1 | OCC12CCC1c1[nH]cc(Cl)c1C2 | false | CCC12CCC1C1CCC(C)C1C2 | c1cc2c([nH]1)C1CCC1C2 | 197.665 | 51.0005 | 2.0803 | 1 | 2 | 25 | 36.02 |
CNC1=C2C=CC(O)CNC2=NS1 | CNc1snc2c1C=CC(O)CN2 | false | CCC1CCC2CCC(C)CCC12 | C1=Cc2csnc2NCC1 | 197.263 | 55.1912 | 0.9844 | 5 | 3 | 24 | 57.18 |
CCC1CC2CN=CNC(=S)N2O1 | CCC1CC2CN=CNC(=S)N2O1 | true | CCC1CC2CCCCC(C)C2C1 | S=C1NC=NCC2CCON12 | 199.279 | 54.5007 | 0.6873 | 3 | 1 | 26 | 36.86 |
CC1CN=CN(C)C2=C1NC(=N)S2 | CC1CN=CN(C)c2sc(=N)[nH]c21 | false | CC1CC2C(C)CCCC(C)C2C1 | N=c1[nH]c2c(s1)NC=NCC2 | 196.279 | 54.7014 | 1.13727 | 4 | 2 | 25 | 55.24 |
CC1=C(C(=C)OC1)C1=COC=C1Cl | C=C1OCC(C)=C1c1cocc1Cl | false | CC1CCCC1C1C(C)CCC1C | C=C1OCC=C1c1ccoc1 | 196.633 | 51.404 | 3.2504 | 2 | 0 | 22 | 22.37 |
CC#CC=C1CON(C)C(=S)N1C | CC#CC=C1CON(C)C(=S)N1C | true | CCCCC1CCC(C)C(C)C1C | C=C1CONC(=S)N1 | 196.275 | 55.609 | 0.9873 | 2 | 0 | 25 | 15.71 |
ClC1=C(ON2C(=C)C(=N)N=C12)C#C | C#CC1=C(Cl)C2=NC(=N)C(=C)N2O1 | false | CCC1CC2C(C)C(C)CC2C1C | C=C1C(=N)N=C2C=CON12 | 193.593 | 48.9377 | 1.22027 | 3 | 1 | 17 | 48.68 |
CN(NS(C)(=O)=O)C1=C(Cl)C=CN1 | CN(NS(C)(=O)=O)c1[nH]ccc1Cl | false | CC1CCCC1C(C)CC(C)(C)C | c1cc[nH]c1 | 223.685 | 52.1852 | 0.5685 | 3 | 2 | 23 | 65.2 |
OC1=C(NC=C1C=C)C1=CN=CS1 | C=Cc1c[nH]c(-c2cncs2)c1O | false | CCC1CCC(C2CCCC2)C1C | c1c[nH]c(-c2cncs2)c1 | 192.243 | 53.6565 | 2.4868 | 3 | 2 | 21 | 48.91 |
CCS(=O)(=O)OC1=NCC(=C)N1C | C=C1CN=C(OS(=O)(=O)CC)N1C | false | CCC(C)(C)CC1CCC(C)C1C | C=C1CN=CN1 | 204.251 | 49.7508 | 0.1678 | 5 | 0 | 25 | 58.97 |
CN(CC(N)CCO)C1=CSC=C1 | CN(CC(N)CCO)c1ccsc1 | false | CCCC(C)CC(C)C1CCCC1 | c1ccsc1 | 200.307 | 57.2672 | 0.894 | 4 | 2 | 29 | 49.49 |
CCN=CN(O)CC1=NC=C(N)S1 | CCN=CN(O)Cc1ncc(N)s1 | false | CCCCC(C)CC1CCC(C)C1 | c1cscn1 | 200.267 | 52.8889 | 0.9647 | 5 | 2 | 25 | 74.74 |
CCC1=CC(=O)C(NC(N)=S)=C1C | CCC1=CC(=O)C(NC(N)=S)=C1C | true | CCC1CC(C)C(CC(C)C)C1C | O=C1C=CC=C1 | 196.275 | 56.0021 | 1.0127 | 2 | 2 | 25 | 55.12 |
CC1=C(C(O)=O)C2=C(CC3NC23)S1 | Cc1sc2c(c1C(=O)O)C1NC1C2 | false | CC(C)C1C(C)CC2CC3CC3C21 | c1cc2c(s1)CC1NC21 | 195.243 | 49.384 | 1.32372 | 3 | 2 | 22 | 59.24 |
CC=NNC(=S)NC=COCC=O | CC=NNC(=S)NC=COCC=O | true | CCCCCCCC(C)CCCC | 201.251 | 54.1914 | 0.1429 | 4 | 2 | 24 | 62.72 | |
CNC(=S)N1CC11CCOC(C)C1 | CNC(=S)N1CC12CCOC(C)C2 | false | CCC(C)C1CC12CCCC(C)C2 | C1CC2(CCO1)CN2 | 200.307 | 55.7427 | 0.744 | 2 | 1 | 29 | 24.27 |
CNC12C3OC(C(C)=CC13)S2(=O)=O | CNC12C3C=C(C)C(OC31)S2(=O)=O | false | CCC12C3CC(C)C(CC31)C2(C)C | O=S1(=O)C2C=CC3C(O2)C31 | 201.247 | 46.6185 | -0.3685 | 4 | 1 | 24 | 55.4 |
CC(=NO)C1OCC2=C1N=C(N)S2 | CC(=NO)C1OCc2sc(N)nc21 | false | CCC(C)C1CCC2CC(C)CC21 | c1nc2c(s1)COC2 | 199.235 | 48.9519 | 1.1467 | 6 | 2 | 22 | 80.73 |
CCOC(C)CN(C=C)C(=S)NC | C=CN(CC(C)OCC)C(=S)NC | false | CCCC(C)CC(CC)C(C)CC | 202.323 | 59.6487 | 1.3612 | 2 | 1 | 31 | 24.5 | |
CC1=C(C#C)C(CC=CC#N)=CS1 | C#Cc1c(CC=CC#N)csc1C | false | CCCCCC1CCC(C)C1CC | c1ccsc1 | 187.267 | 55.448 | 2.6601 | 2 | 0 | 22 | 23.79 |
CC(C)N(C(N)=S)C(C)(C)C(C)=O | CC(=O)C(C)(C)N(C(N)=S)C(C)C | false | CC(C)C(C(C)C)C(C)(C)C(C)C | 202.323 | 58.5204 | 1.308 | 2 | 1 | 31 | 46.33 | |
NC(=N)OCCCCS(=O)(=O)C=O | N=C(N)OCCCCS(=O)(=O)C=O | false | CCC(C)(C)CCCCCC(C)C | 208.239 | 47.6374 | -0.71833 | 5 | 2 | 25 | 110.31 | |
CC(C)C1(C)CNC(=S)N1C(C)=N | CC(=N)N1C(=S)NCC1(C)C(C)C | false | CC(C)C1C(C)CCC1(C)C(C)C | S=C1NCCN1 | 199.323 | 59.0834 | 1.58837 | 2 | 2 | 30 | 39.12 |
CC1=CCOC(=O)C2=C(O1)C=NS2 | CC1=CCOC(=O)c2sncc2O1 | false | CC1CCCC(C)C2CCCC2C1 | O=C1OCC=COc2cnsc21 | 197.215 | 46.7815 | 1.5961 | 5 | 0 | 20 | 48.42 |
OC1CCC11C2NCC2NS1(=O)=O | O=S1(=O)NC2CNC2C12CCC2O | false | CC1CCC12C1CCC1CC2(C)C | O=S1(=O)NC2CNC2C12CCC2 | 204.251 | 45.606 | -1.8467 | 4 | 3 | 25 | 78.43 |
CC(C(C)=O)C1(C)CCS(=O)(=O)C1 | CC(=O)C(C)C1(C)CCS(=O)(=O)C1 | false | CC(C)C(C)C1(C)CCC(C)(C)C1 | O=S1(=O)CCCC1 | 204.291 | 51.2228 | 1.0363 | 3 | 0 | 29 | 51.21 |
C=COC1(CC11CNC(=S)N1)C#C | C#CC1(OC=C)CC12CNC(=S)N2 | false | CCCC1(CC)CC12CCC(C)C2 | S=C1NCC2(CC2)N1 | 194.259 | 53.9304 | 0.1387 | 2 | 2 | 23 | 33.29 |
O=S1(=O)CCOC(OCC#C)=NN1 | C#CCOC1=NNS(=O)(=O)CCO1 | false | CCCCC1CCCC(C)(C)CC1 | O=S1(=O)CCOC=NN1 | 204.207 | 45.0945 | -1.1432 | 5 | 1 | 21 | 76.99 |
OC=C(C#N)C1=CSN=C1C1CN1 | N#CC(=CO)c1csnc1C1CN1 | false | CCC(CC)C1CCCC1C1CC1 | c1cc(C2CN2)ns1 | 193.231 | 49.0765 | 1.20988 | 5 | 2 | 20 | 78.85 |
ONC1=CC2=CSN=C2CC2OC12 | ONC1=Cc2csnc2CC2OC12 | false | CCC1CC2CCCC2CC2CC12 | C1=CC2OC2Cc2nscc21 | 196.231 | 47.3782 | 0.7863 | 5 | 2 | 21 | 57.68 |
CC(O)S(=O)(=O)N(CC#N)N1CC1 | CC(O)S(=O)(=O)N(CC#N)N1CC1 | true | CCCC(C1CC1)C(C)(C)C(C)C | C1CN1 | 205.239 | 44.4926 | -1.28932 | 5 | 1 | 24 | 84.41 |
OCS(=O)(=O)ON=CC#CC1CC1 | O=S(=O)(CO)ON=CC#CC1CC1 | false | CCC(C)(C)CCCCCC1CC1 | C1CC1 | 203.219 | 46.0826 | -0.3182 | 5 | 1 | 22 | 75.96 |
NC1C2CCCC1C(NC(N)=S)=N2 | NC(=S)NC1=NC2CCCC1C2N | false | CC(C)CC1CC2CCCC1C2C | C1=NC2CCCC1C2 | 198.295 | 56.4605 | -0.2723 | 3 | 3 | 27 | 76.43 |
CCC1(NC(=S)NC=C)C(O)C1O | C=CNC(=S)NC1(CC)C(O)C1O | false | CCCC(C)CC1(CC)C(C)C1C | C1CC1 | 202.279 | 54.102 | -0.5218 | 3 | 4 | 27 | 64.52 |
CCC(C)(N)CC1=C(N)SC(N)=N1 | CCC(C)(N)Cc1nc(N)sc1N | false | CCC(C)(C)CC1CC(C)CC1C | c1cscn1 | 200.311 | 57.5262 | 0.9774 | 5 | 3 | 29 | 90.95 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.