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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OS(=O)(=O)C=C1CC(=C)C(N1)C#N | C=C1CC(=CS(=O)(=O)O)NC1C#N | false | CCC1CC(CC(C)(C)C)CC1C | C=C1CNC(=C)C1 | 200.219 | 45.9253 | 0.15728 | 4 | 2 | 21 | 90.19 |
O=S1(=O)C2=NNC11CCOC3C2C13 | O=S1(=O)C2=NNC13CCOC1C2C13 | false | CC1(C)C2CCC13CCCC1C2C13 | O=S1(=O)C2=NNC13CCOC1C2C13 | 200.219 | 43.5585 | -0.9373 | 5 | 1 | 21 | 67.76 |
CC1C(CO)C1(N)C1=CN=C(N)S1 | CC1C(CO)C1(N)c1cnc(N)s1 | false | CCC1C(C)C1(C)C1CCC(C)C1 | c1ncc(C2CC2)s1 | 199.279 | 52.1316 | 0.1375 | 5 | 3 | 26 | 85.16 |
CC1NC2(C)C3CCC1S(=O)(=O)C23 | CC1NC2(C)C3CCC1S(=O)(=O)C32 | false | CC1CC2(C)C3CCC1C(C)(C)C32 | O=S1(=O)C2CCC3C(NC2)C31 | 201.291 | 50.2225 | 0.3124 | 3 | 1 | 28 | 46.17 |
NC(CO)=C1C=C(OS1(=O)=O)C=C | C=CC1=CC(=C(N)CO)S(=O)(=O)O1 | false | CCC1CC(C(C)CC)C(C)(C)C1 | C=C1C=COS1(=O)=O | 203.219 | 46.584 | -0.4211 | 5 | 2 | 22 | 89.62 |
OC12CC1C=CNC(=S)NC=NC2 | OC12CN=CNC(=S)NC=CC1C2 | false | CC1CCCCC2(C)CC2CCC1 | S=C1NC=CC2CC2CN=CN1 | 197.263 | 54.4252 | -0.2429 | 3 | 3 | 24 | 56.65 |
C=CC1=C2CNC(=S)NC2=NOC1 | C=CC1=C2CNC(=S)NC2=NOC1 | true | CCC1CCCC2CC(C)CCC12 | S=C1NCC2=CCON=C2N1 | 195.247 | 54.3464 | 0.2904 | 3 | 2 | 22 | 45.65 |
CC1C(N)C2NC(=S)NOC1C2=C | C=C1C2NC(=S)NOC1C(C)C2N | false | CC1CCC2C(C)C(C)C(C1)C2C | C=C1C2CCC1ONC(=S)N2 | 199.279 | 53.8098 | -0.3339 | 3 | 3 | 26 | 59.31 |
CC(=CC=O)C1(C)CN(C1)C(N)=S | CC(=CC=O)C1(C)CN(C(N)=S)C1 | false | CCCC(C)C1(C)CC(C(C)C)C1 | C1CNC1 | 198.291 | 56.2864 | 0.6971 | 2 | 1 | 27 | 46.33 |
CN1CC(C1)(C#C)C1=C(N)SC=N1 | C#CC1(c2ncsc2N)CN(C)C1 | false | CCC1(C2CCCC2C)CC(C)C1 | c1nc(C2CNC2)cs1 | 193.275 | 54.5344 | 0.5417 | 4 | 1 | 24 | 42.15 |
OC1(CC2CC1C1=C2SC=N1)C=C | C=CC1(O)CC2CC1c1ncsc12 | false | CCC1(C)CC2CC1C1CCCC21 | c1nc2c(s1)C1CCC2C1 | 193.271 | 51.9768 | 2.0348 | 3 | 1 | 24 | 33.12 |
CCC1OS(=O)(=O)CCC=C1CC | CCC1=CCCS(=O)(=O)OC1CC | false | CCC1CCCC(C)(C)CC1CC | O=S1(=O)CCC=CCO1 | 204.291 | 51.9418 | 1.8515 | 3 | 0 | 29 | 43.37 |
CCC(C)CCCC1=NSC(=O)O1 | CCC(C)CCCc1nsc(=O)o1 | false | CCC(C)CCCC1CCC(C)C1 | O=c1ocns1 | 201.291 | 53.043 | 2.4651 | 4 | 0 | 28 | 43.1 |
CC1CN(C)N=C2SC=C(S2)C=C1 | CC1C=CC2=CSC(=NN(C)C1)S2 | false | CC1CCC2CCC(CC(C)C1)C2 | C1=CC2=CSC(=NNCC1)S2 | 212.343 | 61.634 | 2.7165 | 4 | 0 | 25 | 15.6 |
CC1=C(N)N(C(N)=S)C(=O)C(N)=C1 | Cc1cc(N)c(=O)n(C(N)=S)c1N | false | CC(C)C1C(C)C(C)CC(C)C1C | O=c1cccc[nH]1 | 198.251 | 56.4472 | -0.58718 | 5 | 3 | 23 | 100.06 |
CC12C=COS(=O)(=O)C1C2CC=O | CC12C=COS(=O)(=O)C1C2CC=O | true | CCCC1C2C(C)(C)CCCC12C | O=S1(=O)OC=CC2CC21 | 202.231 | 45.2108 | 0.4538 | 4 | 0 | 23 | 60.44 |
OC1CC(C1)N1CC(=C)CNC1=S | C=C1CNC(=S)N(C2CC(O)C2)C1 | false | CC1CC(C2CC(C)CCC2C)C1 | C=C1CNC(=S)N(C2CCC2)C1 | 198.291 | 55.4755 | 0.256 | 2 | 2 | 27 | 35.5 |
CC1=CC#CC=CC2=C(O1)N=CS2 | Cc1cc#cccc2scnc2o1 | false | CC1CCCCCC2CCCC2C1 | c1ccoc2ncsc2ccc#1 | 189.239 | 51.923 | 2.9225 | 3 | 0 | 20 | 26.03 |
CCCCOC(=NO)C1=CC=NS1 | CCCCOC(=NO)c1ccns1 | false | CCCCCC(CC)C1CCCC1 | c1cnsc1 | 200.263 | 51.2975 | 2.0956 | 5 | 1 | 25 | 54.71 |
CC(=O)C1=NC2=C(SC=N2)N1C=C | C=Cn1c(C(C)=O)nc2ncsc21 | false | CCC1C(C(C)C)CC2CCCC21 | c1nc2ncsc2[nH]1 | 193.231 | 51.7965 | 1.7959 | 5 | 0 | 20 | 47.78 |
NC1C(OC=C1S(N)(=O)=O)=CC#C | C#CC=C1OC=C(S(N)(=O)=O)C1N | false | CCCC1CCC(C(C)(C)C)C1C | C=C1CC=CO1 | 200.219 | 47.1666 | -1.0091 | 4 | 2 | 21 | 95.41 |
CC(N)C1=CC=NC2=C(C)SN=C12 | Cc1snc2c(C(C)N)ccnc12 | false | CC(C)C1CCCC2C(C)CCC12 | c1cnc2csnc2c1 | 193.275 | 54.7544 | 2.01942 | 4 | 1 | 24 | 51.8 |
C1C#CC2=NC(=CS2)C2=NOC1=N2 | C1#Cc2nc(cs2)-c2noc(n2)C1 | false | C1CC2CCC(C2)C2CCC(C1)C2 | C1#Cc2nc(cs2)-c2noc(n2)C1 | 189.199 | 45.988 | 1.1007 | 5 | 0 | 16 | 51.81 |
CC1CCC=C(C)CN1S(N)(=O)=O | CC1=CCCC(C)N(S(N)(=O)=O)C1 | false | CC1CCCC(C)C(C(C)(C)C)C1 | C1=CCNCCC1 | 204.295 | 52.2662 | 0.6205 | 2 | 1 | 29 | 63.4 |
CC12CC(O)C1(N)C1=C(N2)C=CS1 | CC12CC(O)C1(N)c1sccc1N2 | false | CC1CC2(C)CC3CCCC3C12C | c1cc2c(s1)C1CCC1N2 | 196.275 | 52.8359 | 0.8509 | 4 | 3 | 25 | 58.28 |
NCC=CC(=O)NOC1=NC=CS1 | NCC=CC(=O)NOc1nccs1 | false | CCCCC(C)CCC1CCCC1 | c1cscn1 | 199.235 | 49.0791 | 0.068 | 5 | 2 | 22 | 77.24 |
CC1=C(SC=N1)C(=C)CCC1CO1 | C=C(CCC1CO1)c1scnc1C | false | CC1CCCC1C(C)CCC1CC1 | C=C(CCC1CO1)c1cncs1 | 195.287 | 54.859 | 2.64372 | 3 | 0 | 26 | 25.42 |
ON1C2=C(SC(O)=C2)C2=C1N=CS2 | Oc1cc2c(s1)c1scnc1n2O | false | CC1CC2C(C)C3CCCC3C2C1 | c1cc2[nH]c3ncsc3c2s1 | 212.255 | 51.8423 | 2.2554 | 6 | 2 | 17 | 58.28 |
O=C1NN=C(C2OCC=C2)S1(=O)=O | O=C1NN=C(C2C=CCO2)S1(=O)=O | false | CC1CCC(C2CCCC2)C1(C)C | O=C1NN=C(C2C=CCO2)S1(=O)=O | 202.191 | 43.7665 | -0.6071 | 5 | 1 | 19 | 84.83 |
CNC1C(C)S(=O)(=O)C1CC(C)=O | CNC1C(C)S(=O)(=O)C1CC(C)=O | true | CCC1C(C)C(C)(C)C1CC(C)C | O=S1(=O)CCC1 | 205.279 | 50.3155 | -0.261 | 4 | 1 | 28 | 63.24 |
O=S1(=O)NC2C3CC(COC2=C1)N3 | O=S1(=O)C=C2OCC3CC(N3)C2N1 | false | CC1(C)CC2CCC3CC(C3)C2C1 | O=S1(=O)C=C2OCC3CC(N3)C2N1 | 202.235 | 45.2072 | -1.1099 | 4 | 2 | 23 | 67.43 |
OC1CS(=O)(=O)C2C=C(CC12)C=C | C=CC1=CC2C(C1)C(O)CS2(=O)=O | false | CCC1CC2C(C)CC(C)(C)C2C1 | O=S1(=O)CCC2CC=CC21 | 200.259 | 49.9686 | 0.2766 | 3 | 1 | 25 | 54.37 |
CNC1=NSC(C#CC)=C1C(C)=O | CC#Cc1snc(NC)c1C(C)=O | false | CCCC1CCC(CC)C1C(C)C | c1cnsc1 | 194.259 | 54.2172 | 1.7588 | 4 | 1 | 23 | 41.99 |
O=S1(=O)CC=CCC#CS(=O)(=O)C1 | O=S1(=O)C#CCC=CCS(=O)(=O)C1 | false | CC1(C)CCCCCCC(C)(C)C1 | O=S1(=O)C#CCC=CCS(=O)(=O)C1 | 220.271 | 49.1066 | -0.3057 | 4 | 0 | 21 | 68.28 |
NCS(=O)(=O)N1CC2(N)CCC2N1 | NCS(=O)(=O)N1CC2(N)CCC2N1 | true | CCC(C)(C)C1CC2CCC2(C)C1 | C1CC2NNCC12 | 206.271 | 47.7563 | -2.0875 | 5 | 3 | 27 | 101.45 |
CC1=C(Cl)C2=C(N1)N1C(C2)C1C=O | Cc1[nH]c2c(c1Cl)CC1C(C=O)N21 | false | CCC1C2CC3C(C)C(C)CC3C12 | c1cc2c([nH]1)N1CC1C2 | 196.637 | 50.3627 | 1.28872 | 2 | 1 | 22 | 35.87 |
CN1CC2=CCCC(O)C2S1(=O)=O | CN1CC2=CCCC(O)C2S1(=O)=O | true | CC1CCCC2CC(C)C(C)(C)C12 | O=S1(=O)NCC2=CCCCC21 | 203.263 | 48.6616 | -0.2887 | 3 | 1 | 26 | 57.61 |
CC1(CCNC=O)CNC(=S)NO1 | CC1(CCNC=O)CNC(=S)NO1 | true | CCCCCC1(C)CCC(C)CC1 | S=C1NCCON1 | 203.267 | 51.9101 | -0.7095 | 3 | 3 | 26 | 62.39 |
CC1(C)NCCNN(C=C)S1(=O)=O | C=CN1NCCNC(C)(C)S1(=O)=O | false | CCC1CCCCC(C)(C)C1(C)C | O=S1(=O)CNCCNN1 | 205.283 | 51.0402 | -0.3944 | 4 | 2 | 28 | 61.44 |
NN1C(=C)C#CC=CC(=O)NC1=S | C=C1C#CC=CC(=O)NC(=S)N1N | false | CC1CCCCC(C)C(C)C(C)C1 | C=C1C#CC=CC(=O)NC(=S)N1 | 193.231 | 52.8231 | -0.3499 | 3 | 2 | 20 | 58.36 |
CC1NCCC2C1OC1=C2SC=N1 | CC1NCCC2c3scnc3OC12 | false | CC1CCCC2C1CC1CCCC12 | c1nc2c(s1)C1CCNCC1O2 | 196.275 | 51.3527 | 1.3695 | 4 | 1 | 25 | 34.15 |
ON1N(CC=C)C(=N)C2=C1N=CS2 | C=CCn1c(=N)c2scnc2n1O | false | CCCC1C(C)C2CCCC2C1C | N=c1[nH][nH]c2ncsc12 | 196.235 | 48.8362 | 0.80207 | 6 | 2 | 21 | 66.83 |
CNN(C=C)C=NC1=CSC(N)=C1 | C=CN(C=Nc1csc(N)c1)NC | false | CCC(CC)CCC1CCC(C)C1 | c1ccsc1 | 196.279 | 57.9791 | 1.57 | 4 | 2 | 25 | 53.65 |
O=S1(=O)CC2CNN=CN2CCN1 | O=S1(=O)CC2CNN=CN2CCN1 | true | CC1(C)CCCC2CCCCC2C1 | O=S1(=O)CC2CNN=CN2CCN1 | 204.255 | 48.7782 | -1.8635 | 5 | 2 | 25 | 73.8 |
CCS(=O)(=O)C1=NN=CCN1C=O | CCS(=O)(=O)C1=NN=CCN1C=O | true | CCC1CCCCC1C(C)(C)CC | C1=NN=CNC1 | 203.223 | 48.1578 | -0.7651 | 5 | 0 | 22 | 79.17 |
CCC1=C(O)N2C(=O)SC=C2N1C | CCc1c(O)n2c(=O)scc2n1C | false | CCC1C(C)C2CCC(C)C2C1C | O=c1scc2[nH]ccn12 | 198.247 | 51.5578 | 0.9675 | 5 | 1 | 23 | 46.64 |
CC1C=C(C)C2(CN1C2)S(O)(=O)=O | CC1=CC(C)N2CC1(S(=O)(=O)O)C2 | false | CC1CC(C)C2(C(C)(C)C)CC1C2 | C1=CC2CN(C1)C2 | 203.263 | 49.0716 | 0.277 | 3 | 1 | 26 | 57.61 |
C=C1C2OCC1C(O2)C1=NN=CS1 | C=C1C2OCC1C(c1nncs1)O2 | false | CC1C2CCC1C(C1CCCC1)C2 | C=C1C2OCC1C(c1nncs1)O2 | 196.231 | 46.105 | 1.1381 | 5 | 0 | 21 | 44.24 |
NC1=CN=C(S1)C1OC2C=NNC12 | Nc1cnc(C2OC3C=NNC32)s1 | false | CC1CCC(C2CC3CCCC32)C1 | C1=NNC2C1OC2c1nccs1 | 196.235 | 49.5561 | 0.1228 | 6 | 2 | 21 | 72.53 |
CC12CN(N)S(=O)(=O)N1NCC=C2 | CC12C=CCNN1S(=O)(=O)N(N)C2 | false | CC1CC2(C)CCCCC2C1(C)C | O=S1(=O)NCC2C=CCNN21 | 204.255 | 47.1999 | -1.4444 | 4 | 2 | 25 | 78.67 |
C=C1CC2=C(N=NS2)C2=CCNC12 | C=C1Cc2snnc2C2=CCNC12 | false | CC1CC2CCCC2C2CCCC12 | C=C1Cc2snnc2C2=CCNC12 | 191.259 | 52.5207 | 1.0056 | 4 | 1 | 22 | 37.81 |
CC1CON=CC(N1)S(=O)(=O)C=O | CC1CON=CC(S(=O)(=O)C=O)N1 | false | CCC(C)(C)C1CCCCC(C)C1 | C1=NOCCNC1 | 206.223 | 46.5 | -1.0884 | 6 | 1 | 23 | 84.83 |
CC1CC(=O)CNNC(=S)N1N=C | C=NN1C(=S)NNCC(=O)CC1C | false | CCC1C(C)CCCC(C)CC1C | O=C1CCNC(=S)NNC1 | 200.267 | 54.2104 | -0.3556 | 4 | 2 | 25 | 56.73 |
CC(C=O)(C(N)=N)C1=CNSC1=O | CC(C=O)(C(=N)N)c1c[nH]sc1=O | false | CCC(C)(C(C)C)C1CCCC1C | O=c1cc[nH]s1 | 199.235 | 50.2698 | -0.17103 | 4 | 3 | 22 | 99.8 |
C=C1OC=CC(C2=CSC=C2)C1=O | C=C1OC=CC(c2ccsc2)C1=O | false | CC1CCCC(C2CCCC2)C1C | C=C1OC=CC(c2ccsc2)C1=O | 192.239 | 51.432 | 2.4584 | 3 | 0 | 21 | 26.3 |
CCS(=O)(=O)C1OC1(C=NO)C#C | C#CC1(C=NO)OC1S(=O)(=O)CC | false | CCCC1(CC)CC1C(C)(C)CC | C1CO1 | 203.219 | 46.1763 | -0.3906 | 5 | 1 | 22 | 79.26 |
OC(=O)C1=C(C=C)S(=O)(=O)OC1=C | C=CC1=C(C(=O)O)C(=C)OS1(=O)=O | false | CCC1C(C(C)C)C(C)CC1(C)C | C=C1C=CS(=O)(=O)O1 | 202.187 | 44.0036 | 0.3848 | 4 | 1 | 19 | 80.67 |
CC1N(C)CCS(=O)(=O)C1=CC#N | CC1C(=CC#N)S(=O)(=O)CCN1C | false | CCCC1C(C)C(C)CCC1(C)C | C=C1CNCCS1(=O)=O | 200.263 | 49.5748 | 0.14258 | 4 | 0 | 25 | 61.17 |
CC(CO)C1C(O)C(=C)CS1(=O)=O | C=C1CS(=O)(=O)C(C(C)CO)C1O | false | CCC(C)C1C(C)C(C)CC1(C)C | C=C1CCS(=O)(=O)C1 | 206.263 | 48.9714 | -0.6711 | 4 | 2 | 27 | 74.6 |
OC1C2OC3C4C3(COS4(=O)=O)C12 | O=S1(=O)OCC23C(OC4C(O)C42)C31 | false | CC1C2CC3C4C(C)(C)CCC34C12 | O=S1(=O)OCC23C4CC4OC2C31 | 204.203 | 39.2506 | -1.5269 | 5 | 1 | 21 | 72.83 |
CS(=O)(=O)C1=C(OC(=N)N=N1)C=C | C=Cc1oc(=N)nnc1S(C)(=O)=O | false | CCC1CC(C)CCC1C(C)(C)C | N=c1nncco1 | 201.207 | 43.3535 | -0.40443 | 6 | 1 | 20 | 96.91 |
CC1C2=NSN=C2CC=CC1(C)N | CC1c2nsnc2CC=CC1(C)N | false | CC1C2CCCC2CCCC1(C)C | C1=CCc2nsnc2CC1 | 195.291 | 53.7604 | 1.4713 | 4 | 1 | 26 | 51.8 |
CC(=O)C1=C(C)NC(=O)C(C)=C1Cl | CC(=O)c1c(C)[nH]c(=O)c(C)c1Cl | false | CC(C)C1C(C)CC(C)C(C)C1C | O=c1cccc[nH]1 | 199.637 | 51.5512 | 1.84774 | 2 | 1 | 23 | 49.93 |
CC(C)C1(COC2=C1C=NS2)C=O | CC(C)C1(C=O)COc2sncc21 | false | CCC1(C(C)C)CCC2CCCC21 | c1nsc2c1CCO2 | 197.259 | 50.189 | 1.6282 | 4 | 0 | 24 | 39.19 |
C=NN1SC2=C(CCC3NC23)C1=N | C=Nn1sc2c(c1=N)CCC1NC21 | false | CCC1CC2C3CC3CCC2C1C | N=c1[nH]sc2c1CCC1NC21 | 194.263 | 51.0964 | 0.45187 | 5 | 2 | 23 | 63.08 |
NN1C2C=C(CC2NC1=S)OC=O | NN1C(=S)NC2CC(OC=O)=CC21 | false | CCCC1CC2CC(C)C(C)C2C1 | S=C1NC2C=CCC2N1 | 199.235 | 49.1851 | -0.752 | 4 | 2 | 22 | 67.59 |
CNC(C1OC1C)C1=CC(=O)NS1 | CNC(c1cc(=O)[nH]s1)C1OC1C | false | CCC(C1CCC(C)C1)C1CC1C | O=c1cc(CC2CO2)s[nH]1 | 200.263 | 51.0754 | 0.4842 | 4 | 2 | 25 | 57.42 |
ON1SC(O)=C2CC3CC3ON=C12 | OC1=C2CC3CC3ON=C2N(O)S1 | false | CC1CC(C)C2CC3CC3CCC12 | C1=C2CC3CC3ON=C2NS1 | 200.219 | 45.9033 | 1.2313 | 6 | 2 | 21 | 65.29 |
OCC1=CC=C(Cl)C(OC2CC2)=C1 | OCc1ccc(Cl)c(OC2CC2)c1 | false | CCC1CCC(C)C(CC2CC2)C1 | c1ccc(OC2CC2)cc1 | 198.649 | 51.0248 | 2.3735 | 2 | 1 | 24 | 29.46 |
ON=C1SN2C(C=O)=CC(=C)C2=N1 | C=c1cc(C=O)n2sc(=NO)nc12 | false | CCC1CC2C(C)CC(CC)C2C1 | C=c1ccn2sc(=N)nc12 | 195.203 | 46.546 | -0.3726 | 6 | 1 | 18 | 66.96 |
O=CC12CC(OCS1(=O)=O)C1CN21 | O=CC12CC(OCS1(=O)=O)C1CN12 | false | CCC12CC(CCC1(C)C)C1CC12 | O=S1(=O)COC2CC1N1CC21 | 203.219 | 42.5658 | -1.2594 | 5 | 0 | 22 | 63.45 |
OC(C1CN1)C1=CN2N=CSC2=N1 | OC(c1cn2ncsc2n1)C1CN1 | false | CC(C1CC1)C1CC2CCCC2C1 | c1nn2cc(CC3CN3)nc2s1 | 196.235 | 47.6145 | -0.204 | 6 | 2 | 21 | 72.36 |
ON=CCC=C(C=O)C1=CC=NS1 | O=CC(=CCC=NO)c1ccns1 | false | CCCCCC(CC)C1CCCC1 | c1cnsc1 | 196.231 | 51.0505 | 1.5755 | 5 | 1 | 21 | 62.55 |
CC12CS(=O)(=O)C3(C)CC(CC13)N2 | CC12CS(=O)(=O)C3(C)CC(CC13)N2 | true | CC12CC3CC1C(C)(C3)C(C)(C)C2 | O=S1(=O)CC2NC3CC2C1C3 | 201.291 | 50.2445 | 0.314 | 3 | 1 | 28 | 46.17 |
CC(C)C1OCC2=C1OC(N)=C2Cl | CC(C)C1OCc2c1oc(N)c2Cl | false | CC(C)C1CCC2C(C)C(C)CC12 | c1cc2c(o1)COC2 | 201.653 | 50.4984 | 2.7425 | 3 | 1 | 25 | 48.39 |
CC1CC2CS(=O)(=O)C2C1(C)CO | CC1CC2CS(=O)(=O)C2C1(C)CO | true | CCC1(C)C(C)CC2CC(C)(C)C21 | O=S1(=O)CC2CCCC21 | 204.291 | 50.0386 | 0.438 | 3 | 1 | 29 | 54.37 |
C=CC(=COC1=NSC(=O)N1)C#N | C=CC(C#N)=COc1nsc(=O)[nH]1 | false | CCC(CC)CCC1CCC(C)C1 | O=c1[nH]cns1 | 195.203 | 47.2557 | 0.80368 | 5 | 1 | 18 | 78.77 |
NCC#CC12CC1C=CN2C(N)=S | NCC#CC12CC1C=CN2C(N)=S | true | CCCCC12CC1CCC2C(C)C | C1=CC2CC2N1 | 193.275 | 55.4328 | -0.2199 | 2 | 2 | 24 | 55.28 |
CCCN1CC(CCO)NC(=S)N1 | CCCN1CC(CCO)NC(=S)N1 | true | CCCC1CC(C)CC(CCC)C1 | S=C1NCCNN1 | 203.311 | 56.2242 | -0.1579 | 3 | 3 | 30 | 47.53 |
O=CN1C(CN=CNNC1=S)C#C | C#CC1CN=CNNC(=S)N1C=O | false | CCC1CCCCCC(C)C1CC | S=C1NCCN=CNN1 | 196.235 | 52.7524 | -1.1324 | 4 | 2 | 21 | 56.73 |
C=CCC=CC1=CC2=NC=NN2S1 | C=CCC=Cc1cc2ncnn2s1 | false | CCCCCC1CC2CCCC2C1 | c1nc2ccsn2n1 | 191.259 | 54.712 | 2.3801 | 4 | 0 | 22 | 30.19 |
CC1(N)CCCC(C1)C1=NN=CS1 | CC1(N)CCCC(c2nncs2)C1 | false | CC1(C)CCCC(C2CCCC2)C1 | c1nnc(C2CCCCC2)s1 | 197.307 | 53.7104 | 1.9131 | 4 | 1 | 28 | 51.8 |
NC(=N)C1OS(=O)(=O)C1C(O)C#C | C#CC(O)C1C(C(=N)N)OS1(=O)=O | false | CCC(C)C1C(C(C)C)CC1(C)C | O=S1(=O)CCO1 | 204.207 | 44.3347 | -1.98633 | 5 | 3 | 21 | 113.47 |
CCC1=CC(Cl)=CC(=O)C(OC)=N1 | CCc1cc(Cl)cc(=O)c(OC)n1 | false | CCC1CC(C)CC(C)C(CC)C1 | O=c1ccccnc1 | 199.637 | 51.447 | 1.6662 | 3 | 0 | 23 | 39.19 |
CC1OS(=O)(=O)C(=O)C#CCC#C1 | CC1C#CCC#CC(=O)S(=O)(=O)O1 | false | CC1CCCCCC(C)C(C)(C)C1 | O=C1C#CCC#CCOS1(=O)=O | 198.199 | 44.6428 | -0.3416 | 4 | 0 | 19 | 60.44 |
O=COC1CCC2NC(C1)S2(=O)=O | O=COC1CCC2NC(C1)S2(=O)=O | true | CCCC1CCC2CC(C1)C2(C)C | O=S1(=O)C2CCCCC1N2 | 205.235 | 44.4195 | -0.6179 | 5 | 1 | 24 | 72.47 |
CNNC(=S)NC1(CC#C)CC1C | C#CCC1(NC(=S)NNC)CC1C | false | CCCC(C)CC1(CCC)CC1C | C1CC1 | 197.307 | 57.8911 | 0.3868 | 2 | 3 | 28 | 36.09 |
CC1=CS(=O)(=O)C23ON=CNC2C13 | CC1=CS(=O)(=O)C23ON=CNC2C13 | true | CC1CC(C)(C)C23CCCCC2C13 | O=S1(=O)C=CC2C3NC=NOC231 | 200.219 | 45.3985 | -0.4236 | 5 | 1 | 21 | 67.76 |
CC1=CC(N)=C2SC(=O)N(C=O)N12 | Cc1cc(N)c2sc(=O)n(C=O)n12 | false | CCC1C(C)CC2C(C)CC(C)C12 | O=c1[nH]n2cccc2s1 | 197.219 | 50.8319 | 0.09142 | 6 | 1 | 20 | 69.5 |
CC1=NC(C)=C(S1)C1=CC=NC1=O | Cc1nc(C)c(C2=CC=NC2=O)s1 | false | CC1CC(C)C(C2CCCC2C)C1 | O=C1N=CC=C1c1cncs1 | 192.243 | 53.064 | 1.75434 | 3 | 0 | 21 | 42.32 |
CCC(CN)N1NCCCS1(=O)=O | CCC(CN)N1NCCCS1(=O)=O | true | CCC(CC)C1CCCCC1(C)C | O=S1(=O)CCCNN1 | 207.299 | 51.3789 | -0.7362 | 4 | 2 | 30 | 75.43 |
C=CC1=CC2(CC(=O)N2)CS1(=O)=O | C=CC1=CC2(CC(=O)N2)CS1(=O)=O | true | CCC1CC2(CC(C)C2)CC1(C)C | O=C1CC2(C=CS(=O)(=O)C2)N1 | 199.231 | 47.5575 | -0.2566 | 3 | 1 | 22 | 63.24 |
NC(=S)NC1=CCCC2CC(C1)O2 | NC(=S)NC1=CCCC2CC(C1)O2 | true | CC(C)CC1CCCC2CC(C1)C2 | C1=CCC2CC(CC1)O2 | 198.291 | 55.1331 | 1.0449 | 2 | 2 | 27 | 47.28 |
CC(N)C1N2C(=S)NC(=C)C12C#C | C#CC12C(=C)NC(=S)N1C2C(C)N | false | CCC12C(C)CC(C)C1C2C(C)C | C=C1NC(=S)N2CC12 | 193.275 | 55.7141 | -0.2084 | 2 | 2 | 24 | 41.06 |
NC1CNC2C3CC1C3NS2(=O)=O | NC1CNC2C3CC1C3NS2(=O)=O | true | CC1CCC2C3CC1C3CC2(C)C | O=S1(=O)NC2C3CCNC1C2C3 | 203.267 | 47.2066 | -1.8193 | 4 | 3 | 26 | 84.22 |
CC1NC(=N)CC1(N)C1=CN=CS1 | CC1NC(=N)CC1(N)c1cncs1 | false | CC1CC(C)C(C)(C2CCCC2)C1 | N=C1CC(c2cncs2)CN1 | 196.279 | 52.9208 | 0.65617 | 4 | 3 | 25 | 74.79 |
CN1C(=N)SC2=C1COCCCN2 | Cn1c2c(sc1=N)NCCCOC2 | false | CC1CC2CCCCCCC2C1C | N=c1[nH]c2c(s1)NCCCOC2 | 199.279 | 51.9074 | 0.89827 | 5 | 2 | 26 | 50.04 |
O=S1(=O)CC2N3CC3CCCC2=C1 | O=S1(=O)C=C2CCCC3CN3C2C1 | false | CC1(C)CC2CCCC3CC3C2C1 | O=S1(=O)C=C2CCCC3CN3C2C1 | 199.275 | 50.0028 | 0.5354 | 3 | 0 | 26 | 37.15 |
CCC1=C2C(O)C(NC2=NS1)C=C | C=CC1Nc2nsc(CC)c2C1O | false | CCC1CC2CCC(CC)C2C1C | c1snc2c1CCN2 | 196.275 | 54.0595 | 1.719 | 4 | 2 | 25 | 45.15 |
CC12CC(C(CC1)C=O)S(=O)(=O)C2 | CC12CCC(C=O)C(C1)S(=O)(=O)C2 | false | CCC1CCC2(C)CC1C(C)(C)C2 | O=S1(=O)CC2CCCC1C2 | 202.275 | 49.0868 | 0.7887 | 3 | 0 | 27 | 51.21 |
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