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)=NNCC1=C(C)NC(=O)S1 | CC(C)=NNCc1sc(=O)[nH]c1C | false | CC(C)CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 199.279 | 55.2994 | 1.23022 | 4 | 2 | 26 | 57.25 |
CCC1CC=COCC2=C1C=CS2 | CCC1CC=COCc2sccc21 | false | CCC1CCCCCC2CCCC12 | C1=COCc2sccc2CC1 | 194.299 | 55.897 | 3.6757 | 2 | 0 | 27 | 9.23 |
O=C1C2CC2C2CC3=C(SC=N3)N12 | O=C1C2CC2C2Cc3ncsc3N12 | false | CC1C2CC2C2CC3CCCC3C12 | O=C1C2CC2C2Cc3ncsc3N12 | 192.243 | 48.689 | 1.0505 | 3 | 0 | 21 | 33.2 |
ON=CCNCC1NC(=S)N2CC12 | ON=CCNCC1NC(=S)N2CC12 | true | CCCCCCC1CC(C)C2CC12 | S=C1NCC2CN12 | 200.267 | 53.1639 | -1.0231 | 4 | 3 | 25 | 59.66 |
ON1C2CC2CC(=C)N(C=C)C1=S | C=CN1C(=C)CC2CC2N(O)C1=S | false | CCC1C(C)CC2CC2C(C)C1C | C=C1CC2CC2NC(=S)N1 | 196.275 | 53.9115 | 1.7139 | 2 | 1 | 25 | 26.71 |
CN(C)C1CC2C=CS(=O)(=O)C2C1 | CN(C)C1CC2C=CS(=O)(=O)C2C1 | true | CC(C)C1CC2CCC(C)(C)C2C1 | O=S1(=O)C=CC2CCCC21 | 201.291 | 52.0468 | 0.6373 | 3 | 0 | 28 | 37.38 |
CC1CCC(C(N)C1C)S(N)(=O)=O | CC1CCC(S(N)(=O)=O)C(N)C1C | false | CC1CCC(C(C)(C)C)C(C)C1C | C1CCCCC1 | 206.311 | 52.4326 | 0.0368 | 3 | 2 | 31 | 86.18 |
CC(C)N1C(=O)NC(=CO)S1(=O)=O | CC(C)N1C(=O)NC(=CO)S1(=O)=O | true | CCC1CC(C)C(C(C)C)C1(C)C | C=C1NC(=O)NS1(=O)=O | 206.223 | 45.1383 | 0.1067 | 4 | 2 | 23 | 86.71 |
NN=CC1=CSC2=C1C(=CC2)C#C | C#CC1=CCc2scc(C=NN)c21 | false | CCCC1CCC2CCC(CC)C12 | C1=Cc2ccsc2C1 | 188.255 | 56.6144 | 1.6134 | 3 | 1 | 21 | 38.38 |
CC1NN=CC2(C)OS(=O)(=O)NC12 | CC1NN=CC2(C)OS(=O)(=O)NC12 | true | CC1CCCC2(C)CC(C)(C)CC12 | O=S1(=O)NC2CNN=CC2O1 | 205.239 | 46.4232 | -1.0442 | 5 | 2 | 24 | 79.79 |
NCCN1CC(=C)CC2CN2C1=S | C=C1CC2CN2C(=S)N(CCN)C1 | false | CCCC1CC(C)CC2CC2C1C | C=C1CNC(=S)N2CC2C1 | 197.307 | 57.4764 | 0.1761 | 2 | 1 | 28 | 32.27 |
OC(CC=C1CNNS1(=O)=O)C#N | N#CC(O)CC=C1CNNS1(=O)=O | false | CCC(C)CCC1CCCC1(C)C | C=C1CNNS1(=O)=O | 203.223 | 44.378 | -1.41752 | 5 | 3 | 22 | 102.22 |
ON=CN1NC2=CSN=C2C11CC1 | ON=CN1Nc2csnc2C12CC2 | false | CCCC1CC2CCCC2C12CC2 | c1snc2c1NNC21CC1 | 196.235 | 48.7662 | 1.1922 | 5 | 2 | 21 | 60.75 |
CC1=C(NCC=CS1(=O)=O)N=CN | CC1=C(N=CN)NCC=CS1(=O)=O | false | CCCC1CCCCC(C)(C)C1C | O=S1(=O)C=CCNC=C1 | 201.251 | 51.4419 | -0.3059 | 4 | 2 | 24 | 84.55 |
NC1CC2=C(CO)SN=C2OC1=O | NC1Cc2c(nsc2CO)OC1=O | false | CCC1CCC2CC(C)C(C)CC12 | O=C1CCc2csnc2O1 | 200.219 | 45.3512 | -0.5758 | 6 | 2 | 21 | 85.44 |
CS(=O)(=O)C(=C)C#CC1=CN=NS1 | C=C(C#Cc1cnns1)S(C)(=O)=O | false | CC(CCC1CCCC1)C(C)(C)C | c1csnn1 | 214.271 | 50.7708 | 0.4479 | 5 | 0 | 19 | 59.92 |
NS(=O)(=O)C(=O)C(=C)C1NC1C=O | C=C(C(=O)S(N)(=O)=O)C1NC1C=O | false | CCC1CC1C(C)C(C)C(C)(C)C | C1CN1 | 204.207 | 44.0299 | -2.103 | 5 | 2 | 21 | 116.24 |
O=C1SN(CC2NCC3NC23)C=N1 | O=c1ncn(CC2NCC3NC23)s1 | false | CC1CCC(CC2CCC3CC23)C1 | O=c1ncn(CC2NCC3NC23)s1 | 198.251 | 48.8764 | -1.383 | 6 | 2 | 23 | 68.86 |
CC1=C(NN(C=N)C=O)C=C(N)S1 | Cc1sc(N)cc1NN(C=N)C=O | false | CCC(CC)CC1CC(C)CC1C | c1ccsc1 | 198.251 | 53.7778 | 1.03109 | 5 | 3 | 23 | 82.21 |
CON1CS(=O)(=O)CCC1=NN=C | C=NN=C1CCS(=O)(=O)CN1OC | false | CCCC1CCC(C)(C)CC1CC | N=C1CCS(=O)(=O)CN1 | 205.239 | 49.1028 | -0.3601 | 5 | 0 | 24 | 71.33 |
CC1NC2=C(O)C(Cl)=CN2NC1=O | CC1Nc2c(O)c(Cl)cn2NC1=O | false | CC1CC2CC(C)C(C)C2CC1C | O=C1CNc2cccn2N1 | 201.613 | 48.5592 | 0.7312 | 4 | 3 | 21 | 66.29 |
COC=CC(C=O)=CC1=NN=CS1 | COC=CC(C=O)=Cc1nncs1 | false | CCCCC(CC)CC1CCCC1 | c1nncs1 | 196.231 | 50.099 | 1.2805 | 5 | 0 | 21 | 52.08 |
NC(CCC#C)C1=CNSC1=NO | C#CCCC(N)c1c[nH]sc1=NO | false | CCCCC(C)C1CCCC1CC | N=c1cc[nH]s1 | 197.263 | 51.0146 | 0.7793 | 4 | 3 | 24 | 74.4 |
CN=C(N)C12C=CCC1OS2(=O)=O | CN=C(N)C12C=CCC1OS2(=O)=O | true | CCC(C)C12CCCC1CC2(C)C | O=S1(=O)OC2CC=CC21 | 202.235 | 47.8272 | -0.5993 | 4 | 1 | 23 | 81.75 |
CCC(C)N(C)C1=CC=C(NC)S1 | CCC(C)N(C)c1ccc(NC)s1 | false | CCC1CCC(C(C)C(C)CC)C1 | c1ccsc1 | 198.335 | 62.0217 | 3.0245 | 3 | 1 | 31 | 15.27 |
NN=CC1=NC2=C(S1)C1CC2(O)C1 | NN=Cc1nc2c(s1)C1CC2(O)C1 | false | CCCC1CC2C3CC(C)(C3)C2C1 | c1nc2c(s1)C1CC2C1 | 195.247 | 49.7672 | 0.5143 | 5 | 2 | 22 | 71.5 |
COCC1CC(C1)N1CS(=O)(=O)C1 | COCC1CC(N2CS(=O)(=O)C2)C1 | false | CCCC1CC(C2CC(C)(C)C2)C1 | O=S1(=O)CN(C2CCC2)C1 | 205.279 | 48.8808 | 0.0568 | 4 | 0 | 28 | 46.61 |
O=C1N=NSN1CC#CC=CC#N | N#CC=CC#CCn1snnc1=O | false | CCCCCCCC1CCCC1C | O=c1nns[nH]1 | 192.203 | 46.698 | -0.21702 | 6 | 0 | 17 | 71.57 |
CC=C(CN)C1=C(N)SN(C)C1=O | CC=C(CN)c1c(N)sn(C)c1=O | false | CCC(CC)C1C(C)CC(C)C1C | O=c1ccs[nH]1 | 199.279 | 56.6778 | 0.391 | 5 | 2 | 26 | 74.04 |
CN1NCCC(=O)C(C#C)S1(=O)=O | C#CC1C(=O)CCNN(C)S1(=O)=O | false | CCC1C(C)CCCC(C)C1(C)C | O=C1CCNNS(=O)(=O)C1 | 202.235 | 46.9305 | -1.2728 | 4 | 1 | 23 | 66.48 |
NS(=O)(=O)OC1=C(CC=C)ON=N1 | C=CCc1onnc1OS(N)(=O)=O | false | CCCC1CCCC1CC(C)(C)C | c1conn1 | 205.195 | 41.9342 | -0.6196 | 6 | 1 | 20 | 108.31 |
COC1(C(C)CC1C)C1=CC=NS1 | COC1(c2ccns2)C(C)CC1C | false | CCC1(C2CCCC2)C(C)CC1C | c1cc(C2CCC2)sn1 | 197.303 | 53.746 | 2.6607 | 3 | 0 | 28 | 22.12 |
OC1=C2C(=NS1)N=CC=C2CC=C | C=CCc1ccnc2nsc(O)c12 | false | CCCC1CCCC2CCC(C)C12 | c1cnc2nscc2c1 | 192.243 | 52.9808 | 2.1254 | 4 | 1 | 21 | 46.01 |
CC(O)C12CN1N=C(C)NS2(=O)=O | CC1=NN2CC2(C(C)O)S(=O)(=O)N1 | false | CC1CC2CC2(C(C)C)C(C)(C)C1 | O=S1(=O)NC=NN2CC21 | 205.239 | 46.2823 | -1.3545 | 5 | 2 | 24 | 81.77 |
O=CCN1C2C=CC1S(=O)(=O)C=C2 | O=CCN1C2C=CC1S(=O)(=O)C=C2 | true | CCCC1C2CCC1C(C)(C)CC2 | O=S1(=O)C=CC2C=CC1N2 | 199.231 | 47.5458 | -0.3061 | 4 | 0 | 22 | 54.45 |
NC1=NSN(CC2(CC2)C=C)C1=N | C=CC1(Cn2snc(N)c2=N)CC1 | false | CCC1(CC2CCC(C)C2C)CC1 | N=c1cnsn1CC1CC1 | 196.279 | 52.2351 | 0.97247 | 5 | 2 | 25 | 67.69 |
OCCC#CCC1=NC=C(CO)S1 | OCCC#CCc1ncc(CO)s1 | false | CCCCCCC1CCC(CC)C1 | c1cscn1 | 197.259 | 51.2196 | 0.5637 | 4 | 2 | 24 | 53.35 |
CC1=C(COC1=C)OC1=CN=NS1 | C=C1OCC(Oc2cnns2)=C1C | false | CC1CCC(CC2CCCC2)C1C | C=C1C=C(Oc2cnns2)CO1 | 196.231 | 48.329 | 1.7348 | 5 | 0 | 21 | 44.24 |
OCC1=C2C=C(NCCNN=C2)S1 | OCc1sc2cc1C=NNCCN2 | false | CCC1CC2CCCCCCC1C2 | C1=NNCCNc2cc1cs2 | 197.263 | 54.3282 | 0.5894 | 5 | 3 | 24 | 56.65 |
ON=C1OC=CC=NNCS1(=O)=O | O=S1(=O)CNN=CC=COC1=NO | false | CCC1CCCCCCCC1(C)C | N=C1OC=CC=NNCS1(=O)=O | 205.195 | 44.861 | -0.7768 | 7 | 2 | 20 | 100.35 |
CCC(C)(CNC)C1=CSC(C)=C1 | CCC(C)(CNC)c1csc(C)c1 | false | CCCC(C)(CC)C1CCC(C)C1 | c1ccsc1 | 197.347 | 60.6257 | 2.94362 | 2 | 1 | 32 | 12.03 |
C=CC12CC(CCO1)CNS2(=O)=O | C=CC12CC(CCO1)CNS2(=O)=O | true | CCC12CCCC(CCC1(C)C)C2 | O=S1(=O)NCC2CCOC1C2 | 203.263 | 48.5265 | 0.2283 | 3 | 1 | 26 | 55.4 |
CNC1(CNC=O)C(C)CS1(=O)=O | CNC1(CNC=O)C(C)CS1(=O)=O | true | CCCCC1(CC)C(C)CC1(C)C | O=S1(=O)CCC1 | 206.267 | 48.8082 | -1.2874 | 4 | 2 | 27 | 75.27 |
CC1=C(OC(N)=CC(N)=N)SC=C1 | Cc1ccsc1OC(N)=CC(=N)N | false | CC(C)CC(C)CC1CCCC1C | c1ccsc1 | 197.263 | 53.8685 | 1.17139 | 4 | 3 | 24 | 85.12 |
CNC(=S)NNC1CN2CC1C2C | CNC(=S)NNC1CN2CC1C2C | true | CCC(C)CCC1CC2CC1C2C | C1CN2CC1C2 | 200.311 | 56.2421 | -0.7126 | 3 | 3 | 29 | 39.33 |
NC1=NC2C(CC1O)ONS2(=O)=O | NC1=NC2C(CC1O)ONS2(=O)=O | true | CC1CC2CCC(C)(C)C2CC1C | O=S1(=O)NOC2CCC=NC21 | 207.211 | 42.9627 | -2.3325 | 6 | 3 | 22 | 114.01 |
CC1OC(C)C11N=CN(C)S1(=O)=O | CC1OC(C)C12N=CN(C)S2(=O)=O | false | CC1CCC2(C(C)CC2C)C1(C)C | O=S1(=O)NC=NC12COC2 | 204.251 | 47.9148 | -0.2066 | 4 | 0 | 25 | 58.97 |
NC(=O)NC1=CC2=C(NC=C2N)S1 | NC(=O)Nc1cc2c(N)c[nH]c2s1 | false | CC(C)CC1CC2CCC(C)C2C1 | c1cc2ccsc2[nH]1 | 196.235 | 53.7942 | 1.3022 | 3 | 4 | 21 | 96.93 |
CC1=CC2=C(S1)C(CC=NN)CO2 | Cc1cc2c(s1)C(CC=NN)CO2 | false | CCCCC1CCC2CC(C)CC12 | c1cc2c(s1)CCO2 | 196.275 | 54.5884 | 1.86712 | 4 | 1 | 25 | 47.61 |
NC(=S)NC1=CC2NN=CC1C=C2 | NC(=S)NC1=CC2C=CC1C=NN2 | false | CC(C)CC1CC2CCCC1CC2 | C1=CC2C=CC1C=NN2 | 194.263 | 56.0498 | -0.1529 | 3 | 3 | 23 | 62.44 |
C=CN1C(=N)C(=C)C2=C1NC(=O)S2 | C=CN1C(=N)C(=C)c2sc(=O)[nH]c21 | false | CCC1C(C)C(C)C2CC(C)CC12 | C=C1C(=N)Nc2[nH]c(=O)sc21 | 193.231 | 54.3764 | 1.39037 | 3 | 2 | 20 | 59.95 |
OCCCN(C1CC1)C(=S)N1CC1 | OCCCN(C(=S)N1CC1)C1CC1 | false | CCCCC(C1CC1)C(C)C1CC1 | S=C(NC1CC1)N1CC1 | 200.307 | 55.6018 | 0.4337 | 2 | 1 | 29 | 26.48 |
CC(CO)C#CCC(N)S(N)(=O)=O | CC(C#CCC(N)S(N)(=O)=O)CO | false | CCC(C)CCCC(C)C(C)(C)C | 206.267 | 49.7254 | -1.4184 | 4 | 3 | 27 | 106.41 | |
CC(C)CC1CC1C1=CC(N)=NS1 | CC(C)CC1CC1c1cc(N)ns1 | false | CC(C)CC1CC1C1CCC(C)C1 | c1cc(C2CC2)sn1 | 196.319 | 56.8294 | 2.8749 | 3 | 1 | 29 | 38.91 |
CC12COCOC1CS(=O)(=O)OC2 | CC12COCOC1CS(=O)(=O)OC2 | true | CC1(C)CCC2(C)CCCCC2C1 | O=S1(=O)CC2OCOCC2CO1 | 208.235 | 43.5378 | -0.2744 | 5 | 0 | 25 | 61.83 |
CC1=CN=C2OS(=O)(=O)CC(=C)N12 | C=C1CS(=O)(=O)Oc2ncc(C)n21 | false | CC1CCC2CC(C)(C)CC(C)C12 | C=C1CS(=O)(=O)Oc2nccn21 | 200.219 | 46.7088 | 0.38442 | 5 | 0 | 21 | 61.19 |
C#CC1=C(C#N)C2=C(CN1)N=NS2 | C#CC1=C(C#N)c2snnc2CN1 | false | CCC1CCC2CCCC2C1CC | C1=Cc2snnc2CN1 | 188.215 | 48.1147 | 0.50918 | 5 | 1 | 17 | 61.6 |
CC1CC1C(=C)NS(=O)(=O)C1CC1 | C=C(NS(=O)(=O)C1CC1)C1CC1C | false | CC1CC1C(C)CC(C)(C)C1CC1 | C=C(NS(=O)(=O)C1CC1)C1CC1 | 201.291 | 51.4885 | 1.2379 | 2 | 1 | 28 | 46.17 |
CC=C(C)N(C(C)=O)C1=NSC=N1 | CC=C(C)N(C(C)=O)c1ncsn1 | false | CCC(C)C(C(C)C)C1CCCC1 | c1ncsn1 | 197.263 | 52.5 | 1.8147 | 4 | 0 | 24 | 46.09 |
COS(=O)(=O)C(C=CC)C=CC=C | C=CC=CC(C=CC)S(=O)(=O)OC | false | CCCCC(CCC)C(C)(C)CC | 202.275 | 53.8678 | 1.6495 | 3 | 0 | 27 | 43.37 | |
C=C1C=CCC2=C1OC(=O)S2(=O)=O | C=C1C=CCC2=C1OC(=O)S2(=O)=O | true | CC1CCCC2C1CC(C)C2(C)C | C=C1C=CCC2=C1OC(=O)S2(=O)=O | 198.199 | 45.3238 | 1.2791 | 4 | 0 | 19 | 60.44 |
CC1=CCN=C(C)NC(=S)NCC1 | CC1=CCN=C(C)NC(=S)NCC1 | true | CC1CCCC(C)CC(C)CCC1 | S=C1NC=NCC=CCCN1 | 197.307 | 60.0864 | 1.2189 | 2 | 2 | 28 | 36.42 |
CC(C(C)(OC=C)C=O)S(N)(=O)=O | C=COC(C)(C=O)C(C)S(N)(=O)=O | false | CCCC(C)(CC)C(C)C(C)(C)C | 207.251 | 48.3202 | -0.2189 | 4 | 1 | 26 | 86.46 | |
CONS(=O)(=O)NC1(C)CNC1=O | CONS(=O)(=O)NC1(C)CNC1=O | true | CCCC(C)(C)CC1(C)CCC1C | O=C1CCN1 | 209.227 | 43.6149 | -2.1397 | 4 | 3 | 24 | 96.53 |
CC1C=CCCCNC1S(C)(=O)=O | CC1C=CCCCNC1S(C)(=O)=O | true | CC1CCCCCCC1C(C)(C)C | C1=CCCNCCC1 | 203.307 | 54.1725 | 0.9328 | 3 | 1 | 30 | 46.17 |
CC(C=CC=NN)C1=CC=C(C)S1 | Cc1ccc(C(C)C=CC=NN)s1 | false | CCCCCC(C)C1CCC(C)C1 | c1ccsc1 | 194.303 | 59.2904 | 2.66072 | 3 | 1 | 27 | 38.38 |
CC(N)CN1CC2=C(SN=C2)C1=N | CC(N)CN1Cc2cnsc2C1=N | false | CC(C)CC1CC2CCCC2C1C | N=C1NCc2cnsc21 | 196.279 | 53.0021 | 0.63127 | 4 | 2 | 25 | 66 |
ON=CS(=O)(=O)N1CC2CC(C2)O1 | O=S(=O)(C=NO)N1CC2CC(C2)O1 | false | CCCC(C)(C)C1CC2CC(C2)C1 | C1NOC2CC1C2 | 206.223 | 43.5013 | -0.2405 | 5 | 1 | 23 | 79.2 |
CCC(ONC(N)=S)C(OC)C=C | C=CC(OC)C(CC)ONC(N)=S | false | CCC(CC)C(CC)CCC(C)C | 204.295 | 56.0791 | 0.7308 | 3 | 2 | 29 | 56.51 | |
CC(=N)N1CC(C)(C1)S(=O)(=O)C#C | C#CS(=O)(=O)C1(C)CN(C(C)=N)C1 | false | CCC(C)(C)C1(C)CC(C(C)C)C1 | C1CNC1 | 200.263 | 51.1315 | 0.06337 | 3 | 1 | 25 | 61.23 |
CNCC=CC1=CN(OC)SC1=O | CNCC=Cc1cn(OC)sc1=O | false | CCCCCC1CC(CC)CC1C | O=c1cc[nH]s1 | 200.263 | 54.0437 | 0.2008 | 5 | 1 | 25 | 43.26 |
CCC1(C=C)C2OC2C2=C1C=CS2 | C=CC1(CC)c2ccsc2C2OC21 | false | CCC1(CC)C2CCCC2C2CC21 | c1cc2c(s1)C1OC1C2 | 192.283 | 54.099 | 3.0354 | 2 | 0 | 25 | 12.53 |
O=C1CN=C(NOS(=O)(=O)C#C)N1 | C#CS(=O)(=O)ONC1=NCC(=O)N1 | false | CCC(C)(C)CCC1CCC(C)C1 | O=C1CN=CN1 | 203.179 | 42.4182 | -2.0861 | 6 | 2 | 18 | 96.86 |
CC1CC2=C(OC1CN)SC(N)=C2 | CC1Cc2cc(N)sc2OC1CN | false | CCC1CC2CC(C)CC2CC1C | c1cc2c(s1)OCCC2 | 198.291 | 55.0698 | 1.2286 | 4 | 2 | 27 | 61.27 |
ON1C=NCC1=CC1=CC(Cl)=CN1 | ON1C=NCC1=Cc1cc(Cl)c[nH]1 | false | CC1CCC(CC2CCCC2C)C1 | C1=NCC(=Cc2ccc[nH]2)N1 | 197.625 | 50.7642 | 1.7421 | 3 | 2 | 21 | 51.62 |
CC1OCC(N)=C2C1CCS2(=O)=O | CC1OCC(N)=C2C1CCS2(=O)=O | true | CC1CCC(C)C2C1CCC2(C)C | O=S1(=O)CCC2COCC=C21 | 203.263 | 48.5212 | 0.0101 | 4 | 1 | 26 | 69.39 |
NS(=O)(=O)OC1CN2C1C=CC2=O | NS(=O)(=O)OC1CN2C(=O)C=CC12 | false | CC1CCC2C(CC(C)(C)C)CC12 | O=C1C=CC2CCN12 | 204.207 | 42.6212 | -1.6443 | 4 | 1 | 21 | 89.7 |
O=CCC1CON=C2SC=CN2N1 | O=CCC1CON=C2SC=CN2N1 | true | CCCC1CCCC2CCCC2C1 | C1=CN2NCCON=C2S1 | 199.235 | 49.5617 | 0.2698 | 6 | 1 | 22 | 53.93 |
OCC=C(OC1=C(O)SC=C1)C#C | C#CC(=CCO)Oc1ccsc1O | false | CCCC(CC)CC1CCCC1C | c1ccsc1 | 196.227 | 50.6136 | 1.3419 | 4 | 2 | 21 | 49.69 |
CCC(C#N)C1=C(SN=N1)C(N)=O | CCC(C#N)c1nnsc1C(N)=O | false | CCC(CC)C1CCCC1C(C)C | c1csnn1 | 196.235 | 47.0719 | 0.65418 | 5 | 1 | 21 | 92.66 |
OC1CN2C1COC1=CC(=O)SN21 | O=c1cc2n(s1)N1CC(O)C1CO2 | false | CC1CC2CCC3C(C)CC3C2C1 | O=c1cc2n(s1)N1CCC1CO2 | 200.219 | 46.9528 | -1.0167 | 6 | 1 | 21 | 54.7 |
CC1C=CCN(C)S(=O)(=O)C11CC1 | CC1C=CCN(C)S(=O)(=O)C12CC2 | false | CC1CCCC(C)C2(CC2)C1(C)C | O=S1(=O)NCC=CCC12CC2 | 201.291 | 51.8188 | 0.9865 | 2 | 0 | 28 | 37.38 |
CNCC1=C(SN(O)C1=O)N1CC1 | CNCc1c(N2CC2)sn(O)c1=O | false | CCCC1C(C)C(C)CC1C1CC1 | O=c1cc(N2CC2)s[nH]1 | 201.251 | 50.7402 | -0.3135 | 6 | 2 | 24 | 57.27 |
CNC(=S)N1CC(N=C1)C(N)C=C | C=CC(N)C1CN(C(=S)NC)C=N1 | false | CCC(C)C1CCC(C(C)CC)C1 | C1=NCCN1 | 198.295 | 58.8161 | -0.2835 | 3 | 2 | 27 | 53.65 |
NS(=O)(=O)C1=NC(=CN1)C#CC#C | C#CC#Cc1c[nH]c(S(N)(=O)=O)n1 | false | CCCCC1CCC(C(C)(C)C)C1 | c1c[nH]cn1 | 195.203 | 45.6719 | -0.9582 | 3 | 2 | 18 | 88.84 |
CC1C2=C(N)SC=C2C1(C)CC=C | C=CCC1(C)c2csc(N)c2C1C | false | CCCC1(C)C(C)C2C(C)CCC21 | c1scc2c1CC2 | 193.315 | 59.3124 | 3.2812 | 2 | 1 | 28 | 26.02 |
CCNC(=S)NCC1(C)CCC1N | CCNC(=S)NCC1(C)CCC1N | true | CCCC(C)CCC1(C)CCC1C | C1CCC1 | 201.339 | 59.5938 | 0.5978 | 2 | 3 | 32 | 50.08 |
CC12CCCCC1C2ONC(N)=S | CC12CCCCC1C2ONC(N)=S | true | CC(C)CCC1C2CCCCC21C | C1CCC2CC2C1 | 200.307 | 54.8591 | 1.3299 | 2 | 2 | 29 | 47.28 |
NC1(CNCC1CO)C1=NC=CS1 | NC1(c2nccs2)CNCC1CO | false | CCC1CCCC1(C)C1CCCC1 | c1csc(C2CCNC2)n1 | 199.279 | 51.4249 | -0.4912 | 5 | 3 | 26 | 71.17 |
CC1CC(C)(O)C2=C(O1)C=C(O)S2 | CC1CC(C)(O)c2sc(O)cc2O1 | false | CC1CC2CC(C)CC(C)(C)C2C1 | c1cc2c(s1)CCCO2 | 200.259 | 50.2616 | 1.8322 | 4 | 2 | 25 | 49.69 |
CC1=CSC=C1CC1CNC(=O)N1 | Cc1cscc1CC1CNC(=O)N1 | false | CC1CCC(CC2CCCC2C)C1 | O=C1NCC(Cc2ccsc2)N1 | 196.275 | 53.0824 | 1.28042 | 2 | 2 | 25 | 41.13 |
CS(=O)(=O)C(OCC1CNC1)C#C | C#CC(OCC1CNC1)S(C)(=O)=O | false | CCC(CCC1CCC1)C(C)(C)C | C1CNC1 | 203.263 | 49.7765 | -0.7737 | 4 | 1 | 26 | 55.4 |
[O-][N+](=O)C1=CC(Cl)=CC2=CN=NN12 | O=[N+]([O-])c1cc(Cl)cc2cnnn12 | false | CC1CC2CCCC2C(C(C)C)C1 | c1ccn2nncc2c1 | 198.569 | 44.6514 | 1.2909 | 5 | 0 | 16 | 73.33 |
CS(=O)(=O)NC1C=COC(=C)C=C1 | C=C1C=CC(NS(C)(=O)=O)C=CO1 | false | CC1CCCC(CC(C)(C)C)CC1 | C=C1C=CCC=CO1 | 201.247 | 50.2725 | 0.518 | 3 | 1 | 24 | 55.4 |
C=CC1OC=C2C=CNC(=S)N2O1 | C=CC1OC=C2C=CNC(=S)N2O1 | true | CCC1CCC2CCCC(C)C2C1 | S=C1NC=CC2=COCON12 | 196.231 | 50.9507 | 1.0055 | 3 | 1 | 21 | 33.73 |
NC(=CC#N)C1OC2=CSC=C2O1 | N#CC=C(N)C1Oc2cscc2O1 | false | CCCC(C)C1CC2CCCC2C1 | c1scc2c1OCO2 | 194.215 | 47.2464 | 1.21158 | 5 | 1 | 19 | 68.27 |
CC(NC1=NSC=C1NC=N)C#N | CC(C#N)Nc1nscc1NC=N | false | CCCC1CCCC1CC(C)CC | c1cnsc1 | 195.251 | 53.2181 | 1.48605 | 5 | 3 | 22 | 84.59 |
COC=CC=NN1SN=C(C)C1=N | COC=CC=Nn1snc(C)c1=N | false | CCCCCCC1CCC(C)C1C | N=c1cns[nH]1 | 198.251 | 50.7347 | 0.72649 | 6 | 1 | 23 | 63.26 |
O=C1SN(C=N1)C(CC1CN1)C#N | N#CC(CC1CN1)n1cnc(=O)s1 | false | CCC(CC1CC1)C1CCC(C)C1 | O=c1ncn(CCC2CN2)s1 | 196.235 | 47.4317 | -0.26862 | 6 | 1 | 21 | 80.62 |
O=S1(=O)NCC1C1NC2COC1C2 | O=S1(=O)NCC1C1NC2COC1C2 | true | CC1(C)CCC1C1CC2CCC1C2 | O=S1(=O)NCC1C1NC2COC1C2 | 204.251 | 45.7792 | -1.5827 | 4 | 2 | 25 | 67.43 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.