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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCCC(=O)N(N)S(=O)(=O)C1CO1 | CCCC(=O)N(N)S(=O)(=O)C1CO1 | true | CCCC(C)C(C)C(C)(C)C1CC1 | C1CO1 | 208.239 | 44.6012 | -0.8251 | 5 | 1 | 25 | 93 |
CCCNCCC1NC2=NSN=C12 | CCCNCCC1Nc2nsnc21 | false | CCCCCCC1CC2CCCC12 | C1Nc2nsnc21 | 198.295 | 54.0504 | 1.3944 | 5 | 2 | 27 | 49.84 |
CC(OC1=CSC=C1C)C1CCC1 | Cc1cscc1OC(C)C1CCC1 | false | CC(CC1CCCC1C)C1CCC1 | c1cc(OCC2CCC2)cs1 | 196.315 | 56.487 | 3.62392 | 2 | 0 | 29 | 9.23 |
CC=CC1CCOC1C1=CSC=C1 | CC=CC1CCOC1c1ccsc1 | false | CCCC1CCCC1C1CCCC1 | c1cc(C2CCCO2)cs1 | 194.299 | 55.933 | 3.4018 | 2 | 0 | 27 | 9.23 |
CC12CC1N=C(NC(=S)NC=C)N2 | C=CNC(=S)NC1=NC2CC2(C)N1 | false | CCCC(C)CC1CC2CC2(C)C1 | C1=NC2CC2N1 | 196.279 | 56.4471 | 0.0842 | 3 | 3 | 25 | 48.45 |
OC1=C2NC(C2=NS1)C1=NNCC1 | Oc1snc2c1NC2C1=NNCC1 | false | CC1CCC2C1CC2C1CCCC1 | c1snc2c1NC2C1=NNCC1 | 196.235 | 50.1972 | 0.6646 | 6 | 3 | 21 | 69.54 |
CC=COC1=CSC(=C1)C1CNC1 | CC=COc1csc(C2CNC2)c1 | false | CCCCC1CCC(C2CCC2)C1 | c1csc(C2CNC2)c1 | 195.287 | 55.3717 | 2.3473 | 3 | 1 | 26 | 21.26 |
CC12CC(NC=O)S(=O)(=O)C1(C)N2 | CC12CC(NC=O)S(=O)(=O)C1(C)N2 | true | CCCC1CC2(C)CC2(C)C1(C)C | O=S1(=O)CCC2NC21 | 204.251 | 46.4702 | -1.0449 | 4 | 2 | 25 | 85.18 |
CC1=NC=C(N1C1CC1)S(C)(=O)=O | Cc1ncc(S(C)(=O)=O)n1C1CC1 | false | CC1CCC(C(C)(C)C)C1C1CC1 | c1cn(C2CC2)cn1 | 200.263 | 48.3448 | 0.92992 | 4 | 0 | 25 | 51.96 |
O=S1(=O)OCC2=CC3(CC3C12)C#C | C#CC12C=C3COS(=O)(=O)C3C1C2 | false | CCC12CC3CCC(C)(C)C3C1C2 | O=S1(=O)OCC2=CC3CC3C21 | 196.227 | 46.1158 | 0.2945 | 3 | 0 | 21 | 43.37 |
CC1(CNNS1(=O)=O)C(=O)C1CO1 | CC1(C(=O)C2CO2)CNNS1(=O)=O | false | CC(C1CC1)C1(C)CCCC1(C)C | O=C(C1CO1)C1CNNS1(=O)=O | 206.223 | 43.2102 | -1.8494 | 5 | 2 | 23 | 87.8 |
CN=C(C)N1C=C(SC1=NC)C=C | C=Cc1cn(C(C)=NC)c(=NC)s1 | false | CCC1CC(CC)C(C(C)CC)C1 | N=c1[nH]ccs1 | 195.291 | 58.318 | 1.6194 | 4 | 0 | 26 | 29.65 |
CN1C2CNCC2(O)C2=C1N=CS2 | CN1c2ncsc2C2(O)CNCC12 | false | CC1C2CCCC2C2(C)CCCC12 | c1nc2c(s1)C1CNCC1N2 | 197.263 | 51.0715 | -0.2477 | 5 | 2 | 24 | 48.39 |
CC(O)C1CCCN(N)S(=O)(=O)C1 | CC(O)C1CCCN(N)S(=O)(=O)C1 | true | CC(C)C1CCCC(C)C(C)(C)C1 | O=S1(=O)CCCCCN1 | 208.283 | 49.085 | -0.7173 | 4 | 2 | 29 | 83.63 |
CCC1(CC)C=C(C)NC(=S)N1N | CCC1(CC)C=C(C)NC(=S)N1N | true | CCC1(CC)CC(C)CC(C)C1C | S=C1NC=CCN1 | 199.323 | 58.8301 | 1.5128 | 2 | 2 | 30 | 41.29 |
NC1CCC=CCOC2=C1N=CS2 | NC1CCC=CCOc2scnc21 | false | CC1CCCCCCC2CCCC12 | C1=CCOc2scnc2CCC1 | 196.275 | 52.9114 | 1.8717 | 4 | 1 | 25 | 48.14 |
CN1CS(=O)(=O)C(C)=NN(C)C1=N | CC1=NN(C)C(=N)N(C)CS1(=O)=O | false | CC1CC(C)C(C)(C)CC(C)C1C | N=C1NCS(=O)(=O)C=NN1 | 204.255 | 50.1485 | -0.49593 | 4 | 1 | 25 | 76.83 |
CONS(=O)(=O)C(C#CC)=C(C)N | CC#CC(=C(C)N)S(=O)(=O)NOC | false | CCCC(C(C)C)C(C)(C)CCC | 204.251 | 49.4019 | -0.3193 | 4 | 2 | 25 | 81.42 | |
CCC1=NSC(=C1O)C1=NOCO1 | CCc1nsc(C2=NOCO2)c1O | false | CCC1CCC(C2CCCC2)C1C | c1cc(C2=NOCO2)sn1 | 200.219 | 46.7308 | 1.077 | 6 | 1 | 21 | 63.94 |
NC1CCS(=O)(=O)N(CCO)C1=O | NC1CCS(=O)(=O)N(CCO)C1=O | true | CCCC1C(C)C(C)CCC1(C)C | O=C1CCCS(=O)(=O)N1 | 208.239 | 45.178 | -2.1319 | 5 | 2 | 25 | 100.7 |
CN1OC2=C(CN=C1)SN=C2C#N | CN1C=NCc2snc(C#N)c2O1 | false | CCC1CCC2CCCC(C)CC12 | C1=NCc2sncc2ON1 | 194.219 | 47.416 | 0.78228 | 6 | 0 | 19 | 61.51 |
CC(OC=C)C(C)OC1=NSC=N1 | C=COC(C)C(C)Oc1ncsn1 | false | CCCC(C)C(C)CC1CCCC1 | c1ncsn1 | 200.263 | 50.743 | 1.854 | 5 | 0 | 25 | 44.24 |
CC1=CC(=N)N2N1SC(C)=C2C#C | C#Cc1c(C)sn2c(C)cc(=N)n12 | false | CCC1C(C)CC2C(C)CC(C)C12 | N=c1ccn2sccn12 | 191.259 | 51.9867 | 1.17791 | 4 | 1 | 22 | 32.67 |
CC1C2C(CO)N2NC(=S)NN1C | CC1C2C(CO)N2NC(=S)NN1C | true | CCC1C2CC(C)CC(C)C(C)C12 | S=C1NNCC2CN2N1 | 202.283 | 52.5952 | -1.3405 | 4 | 3 | 27 | 50.54 |
CC(C)N1C=NC(C(N)=O)S1(=O)=O | CC(C)N1C=NC(C(N)=O)S1(=O)=O | true | CC(C)C1CCC(C(C)C)C1(C)C | O=S1(=O)CN=CN1 | 205.239 | 47.3692 | -1.1201 | 4 | 1 | 24 | 92.83 |
OC1C2CC(O)S(=O)(=O)OC12C=C | C=CC12OS(=O)(=O)C(O)CC1C2O | false | CCC12CC(C)(C)C(C)CC1C2C | O=S1(=O)CCC2CC2O1 | 206.219 | 43.0534 | -1.0296 | 5 | 2 | 23 | 83.83 |
CC1OC(C1N)C1=C(CN)SN=N1 | CC1OC(c2nnsc2CN)C1N | false | CCC1CCCC1C1CC(C)C1C | c1snnc1C1CCO1 | 200.267 | 49.0638 | -0.2161 | 6 | 2 | 25 | 87.05 |
CC1NC(=O)C1C1=C(C)NSC1=N | Cc1[nH]sc(=N)c1C1C(=O)NC1C | false | CC1CCC(C)C1C1C(C)CC1C | N=c1s[nH]cc1C1CNC1=O | 197.263 | 49.6071 | 0.46599 | 3 | 3 | 24 | 68.74 |
O=CC12NC3=CSC=C3C1OC2=O | O=CC12Nc3cscc3C1OC2=O | false | CCC12CC3CCCC3C1CC2C | O=C1OC2c3cscc3NC12 | 195.199 | 45.5697 | 0.7092 | 5 | 1 | 18 | 55.4 |
C=COC1CS(=O)(=O)C2(CC2)CO1 | C=COC1CS(=O)(=O)C2(CC2)CO1 | true | CCCC1CCC2(CC2)C(C)(C)C1 | O=S1(=O)CCOCC12CC2 | 204.247 | 46.7738 | 0.4502 | 4 | 0 | 25 | 52.6 |
CC1=C(Cl)C=C(N1)C(CO)CCO | Cc1[nH]c(C(CO)CCO)cc1Cl | false | CCCC(CC)C1CC(C)C(C)C1 | c1cc[nH]c1 | 203.669 | 52.0693 | 1.43482 | 2 | 3 | 27 | 56.25 |
CN1NCCC2(OCC2N)S1(=O)=O | CN1NCCC2(OCC2N)S1(=O)=O | true | CC1CCCC2(CCC2C)C1(C)C | O=S1(=O)NNCCC12CCO2 | 207.255 | 45.9609 | -1.7899 | 5 | 2 | 26 | 84.66 |
CCOC(=C)C(=N)NC1=NSC=N1 | C=C(OCC)C(=N)Nc1ncsn1 | false | CCCC(C)C(C)CC1CCCC1 | c1ncsn1 | 198.251 | 52.0244 | 1.47747 | 5 | 2 | 23 | 70.89 |
O=C1N=C2N=CC=C2C=CS1(=O)=O | O=C1N=C2N=CC=C2C=CS1(=O)=O | true | CC1CC2CCCC2CCC1(C)C | O=C1N=C2N=CC=C2C=CS1(=O)=O | 196.187 | 47.4658 | 0.4578 | 4 | 0 | 17 | 75.93 |
CC1NC11C(C=C)C(=C)OS1(=O)=O | C=CC1C(=C)OS(=O)(=O)C12NC2C | false | CCC1C(C)CC(C)(C)C12CC2C | C=C1CC2(CN2)S(=O)(=O)O1 | 201.247 | 48.1605 | 0.3503 | 4 | 1 | 24 | 65.31 |
CC1CCC(NC(=S)NCC=C)=N1 | C=CCNC(=S)NC1=NC(C)CC1 | false | CCCCC(C)CC1CCC(C)C1 | C1=NCCC1 | 197.307 | 60.0644 | 1.2173 | 2 | 2 | 28 | 36.42 |
CC1C2CC(C)(C)CS(=O)(=O)NC12 | CC1C2CC(C)(C)CS(=O)(=O)NC12 | true | CC1C2CC(C)(C)CC(C)(C)CC12 | O=S1(=O)CCCC2CC2N1 | 203.307 | 51.7625 | 0.9702 | 2 | 1 | 30 | 46.17 |
CCC1(C)COCC(=O)CS1(=O)=O | CCC1(C)COCC(=O)CS1(=O)=O | true | CCC1(C)CCCC(C)CC1(C)C | O=C1COCCS(=O)(=O)C1 | 206.263 | 48.3088 | 0.1692 | 4 | 0 | 27 | 60.44 |
N=CNCCCCCS(=O)(=O)C#N | N#CS(=O)(=O)CCCCCNC=N | false | CCCCCCCCC(C)(C)CC | 203.267 | 50.0372 | 0.24925 | 4 | 2 | 26 | 93.81 | |
CN1C(CN)C(C)(C)CNNC1=S | CN1C(=S)NNCC(C)(C)C1CN | false | CCC1C(C)C(C)CCCC1(C)C | S=C1NCCCNN1 | 202.327 | 58.1228 | -0.3356 | 3 | 3 | 31 | 53.32 |
NC1=CC=C(S1)C1CC=CC(=C)C1 | C=C1C=CCC(c2ccc(N)s2)C1 | false | CC1CCCC(C2CCC(C)C2)C1 | C=C1C=CCC(c2cccs2)C1 | 191.299 | 58.9864 | 3.3201 | 2 | 1 | 26 | 26.02 |
C=COC=CC(=C)C1=CNC(=N)S1 | C=COC=CC(=C)c1c[nH]c(=N)s1 | false | CCCCCC(C)C1CCC(C)C1 | N=c1[nH]ccs1 | 194.259 | 53.9804 | 2.24267 | 3 | 2 | 23 | 48.87 |
CCS(=O)(=O)CC(N)=C(C=O)C#N | CCS(=O)(=O)CC(N)=C(C#N)C=O | false | CCC(CC)C(C)CC(C)(C)CC | 202.235 | 47.2182 | -0.64362 | 5 | 1 | 23 | 101.02 | |
CC1C2C3CS(=O)(=O)C1C1CC1N23 | CC1C2C3CS(=O)(=O)C1C1CC1N32 | false | CC1C2C3CC(C)(C)C1C1CC1C32 | O=S1(=O)CC2C3CC1C1CC1N32 | 199.275 | 48.0488 | -0.1256 | 3 | 0 | 26 | 37.15 |
OCC1OCOC11C2NC(=S)NC12 | OCC1OCOC12C1NC(=S)NC12 | false | CCC1CCCC12C1CC(C)CC12 | S=C1NC2C(N1)C21COCO1 | 202.235 | 47.0872 | -1.6811 | 4 | 3 | 23 | 62.75 |
CC=C(CC1=NSC(C=O)=N1)C#N | CC=C(C#N)Cc1nsc(C=O)n1 | false | CCC(CC)CC1CCC(CC)C1 | c1ncsn1 | 193.231 | 48.3705 | 1.36298 | 5 | 0 | 20 | 66.64 |
O=CCC1=NS(=O)(=O)C=C1C1CN1 | O=CCC1=NS(=O)(=O)C=C1C1CN1 | true | CCCC1CC(C)(C)CC1C1CC1 | O=S1(=O)C=C(C2CN2)C=N1 | 200.219 | 46.9095 | -0.7845 | 4 | 1 | 21 | 85.51 |
OCC(O)C12CCN1C(=S)NC2=O | O=C1NC(=S)N2CCC12C(O)CO | false | CCC(C)C12CCC1C(C)CC2C | O=C1NC(=S)N2CCC12 | 202.235 | 47.8873 | -1.8012 | 4 | 3 | 23 | 72.8 |
ClC1=CNC2=C1CC1(CCN21)C#N | N#CC12CCN1c1[nH]cc(Cl)c1C2 | false | CCC12CCC1C1CCC(C)C1C2 | c1cc2c([nH]1)N1CCC1C2 | 193.637 | 49.8137 | 1.69668 | 2 | 1 | 21 | 42.82 |
C=C1C2CN2C=NC1C1=CN=CS1 | C=C1C(c2cncs2)N=CN2CC12 | false | CC1C(C2CCCC2)CCC2CC21 | C=C1C(c2cncs2)N=CN2CC12 | 191.259 | 52.981 | 1.4665 | 4 | 0 | 22 | 28.26 |
CCC1=C(O)C(C#C)=C(S1)C1CC1 | C#Cc1c(C2CC2)sc(CC)c1O | false | CCC1CC(C2CC2)C(CC)C1C | c1csc(C2CC2)c1 | 192.283 | 55.2718 | 2.8748 | 2 | 1 | 25 | 20.23 |
NC(=N)C12NS(=O)(=O)C(C=C1)C2=O | N=C(N)C12C=CC(C1=O)S(=O)(=O)N2 | false | CC(C)C12CCC(C1C)C(C)(C)C2 | O=C1C2C=CC1S(=O)(=O)N2 | 201.207 | 44.6356 | -1.89833 | 4 | 3 | 20 | 113.11 |
C=CN1CC2=C(CNC1=S)SC=C2 | C=CN1Cc2ccsc2CNC1=S | false | CCC1CC2CCCC2CCC1C | S=C1NCc2ccsc2CN1 | 210.327 | 59.4967 | 2.0817 | 2 | 1 | 23 | 15.27 |
C(C1C=CC=CC=C1)C1=NN=CS1 | C1=CC=CC(Cc2nncs2)C=C1 | false | C1CCCC(CC2CCCC2)CC1 | C1=CC=CC(Cc2nncs2)C=C1 | 190.271 | 54.523 | 2.379 | 3 | 0 | 23 | 25.78 |
N=C1C(N=C2SC=CN12)C1COC1 | N=C1C(C2COC2)N=C2SC=CN12 | false | CC1C2CCCC2CC1C1CCC1 | N=C1C(C2COC2)N=C2SC=CN12 | 195.247 | 51.8287 | 0.86827 | 4 | 1 | 22 | 48.68 |
CN1CC(CCC1=NN)S(O)(=O)=O | CN1CC(S(=O)(=O)O)CCC1=NN | false | CCC1CCC(C(C)(C)C)CC1C | N=C1CCCCN1 | 207.255 | 48.823 | -0.7594 | 4 | 2 | 26 | 95.99 |
CC1(ON(C=N)S(=O)(=O)C1=C)C#C | C#CC1(C)ON(C=N)S(=O)(=O)C1=C | false | CCC1CC(C)(CC)C(C)C1(C)C | C=C1CONS1(=O)=O | 200.219 | 47.0055 | 0.07607 | 4 | 1 | 21 | 70.46 |
NCC1=NN2CC3COC3C2=C1Cl | NCc1nn2c(c1Cl)C1OCC1C2 | false | CCC1CC2CC3CCC3C2C1C | c1cc2n(n1)CC1COC21 | 199.641 | 47.3114 | 0.6963 | 4 | 1 | 23 | 53.07 |
CC1N2CCNCCS(=O)(=O)C12C | CC1N2CCNCCS(=O)(=O)C12C | true | CC1C2CCCCCC(C)(C)C12C | O=S1(=O)CCNCCN2CC21 | 204.295 | 51.2295 | -0.5753 | 4 | 1 | 29 | 49.18 |
CNCC=CCCNC1=NN=CS1 | CNCC=CCCNc1nncs1 | false | CCCCCCCCC1CCCC1 | c1nncs1 | 198.295 | 56.0824 | 1.1157 | 5 | 2 | 27 | 49.84 |
C#CCC(CC#C)NC1=NSN=C1 | C#CCC(CC#C)Nc1cnsn1 | false | CCCC(CCC)CC1CCCC1 | c1cnsn1 | 191.259 | 54.2197 | 1.3652 | 4 | 1 | 22 | 37.81 |
CN1N=C2CCC=C(C)N2NC1=S | CC1=CCCC2=NN(C)C(=S)NN12 | false | CC1CC2CCCC(C)C2CC1C | S=C1NN=C2CCC=CN2N1 | 196.279 | 55.7617 | 1.0344 | 3 | 1 | 25 | 30.87 |
CCOCCC(C)C1=CSN=C1N | CCOCCC(C)c1csnc1N | false | CCCCCC(C)C1CCCC1C | c1cnsc1 | 200.307 | 56.0514 | 2.2554 | 4 | 1 | 29 | 48.14 |
CS(=O)(=O)C1CCC=CN(C1)C=N | CS(=O)(=O)C1CCC=CN(C=N)C1 | false | CCC1CCCCC(C(C)(C)C)C1 | C1=CNCCCC1 | 202.279 | 52.4955 | 0.61617 | 3 | 1 | 27 | 61.23 |
COC(=C)C1=C2C=C(C)SC2=NS1 | C=C(OC)c1snc2sc(C)cc12 | false | CCC(C)C1CCC2CC(C)CC21 | c1cc2csnc2s1 | 211.311 | 58.277 | 3.28332 | 4 | 0 | 22 | 22.12 |
CC1=CN=C(S1)N1CC2CCC2C1 | Cc1cnc(N2CC3CCC3C2)s1 | false | CC1CCC(C2CC3CCC3C2)C1 | c1csc(N2CC3CCC3C2)n1 | 194.303 | 55.278 | 2.29772 | 3 | 0 | 27 | 16.13 |
CS(=O)(=O)C(C1CO1)C1(CO1)C=O | CS(=O)(=O)C(C1CO1)C1(C=O)CO1 | false | CCC1(C(C2CC2)C(C)(C)C)CC1 | C1OC1CC1CO1 | 206.219 | 43.1188 | -1.2337 | 5 | 0 | 23 | 76.27 |
CC12CC3=C(N=CS3)C(C)(O1)C2N | CC12Cc3scnc3C(C)(O1)C2N | false | CC1C2(C)CC3CCCC3C1(C)C2 | c1nc2c(s1)CC1CC2O1 | 196.275 | 50.6354 | 1.0306 | 4 | 1 | 25 | 48.14 |
NC1C2C(CCNS1(=O)=O)C2C#C | C#CC1C2CCNS(=O)(=O)C(N)C12 | false | CCC1C2CCCC(C)(C)C(C)C12 | O=S1(=O)CC2CC2CCN1 | 200.263 | 48.8179 | -0.9103 | 3 | 2 | 25 | 72.19 |
O=C1C=CCOC1OC1=CSN=C1 | O=C1C=CCOC1Oc1cnsc1 | false | CC1CCCCC1CC1CCCC1 | O=C1C=CCOC1Oc1cnsc1 | 197.215 | 46.629 | 1.0035 | 5 | 0 | 20 | 48.42 |
CC1=NC(=CC2=CSC=C2)C(=O)N1 | CC1=NC(=Cc2ccsc2)C(=O)N1 | false | CC1CC(C)C(CC2CCCC2)C1 | O=C1NC=NC1=Cc1ccsc1 | 192.243 | 53.5477 | 1.6372 | 3 | 1 | 21 | 41.46 |
OC=CC1=CC2=C(S1)C(=C)CNN2 | C=C1CNNc2cc(C=CO)sc21 | false | CCCC1CC2CCCC(C)C2C1 | C=C1CNNc2ccsc21 | 194.259 | 56.6412 | 2.2201 | 4 | 3 | 23 | 44.29 |
CC=COC1(C)OC=CCS1(=O)=O | CC=COC1(C)OC=CCS1(=O)=O | true | CCCCC1(C)CCCCC1(C)C | O=S1(=O)CC=COC1 | 204.247 | 48.3158 | 1.169 | 4 | 0 | 25 | 52.6 |
CC(CCS(O)(=O)=O)C=CCCO | CC(C=CCCO)CCS(=O)(=O)O | false | CCCCCC(C)CCC(C)(C)C | 208.279 | 51.0394 | 0.839 | 3 | 2 | 29 | 74.6 | |
ON(C=N)C(=C)S(=O)(=O)N(O)C=C | C=CN(O)S(=O)(=O)C(=C)N(O)C=N | false | CCC(C)C(C)C(C)(C)C(C)CC | 207.211 | 44.2915 | -0.07963 | 5 | 3 | 22 | 104.93 | |
ON=C1CN2C3CCS(=O)(=O)C2C13 | O=S1(=O)CCC2C3C(=NO)CN2C31 | false | CCC1CC2C3CCC(C)(C)C2C13 | N=C1CN2C3CCS(=O)(=O)C2C13 | 202.235 | 45.3973 | -0.7248 | 5 | 1 | 23 | 69.97 |
O=S1(=O)CCN2CCC1C1OC1C2 | O=S1(=O)CCN2CCC1C1OC1C2 | true | CC1(C)CCC2CCC1C1CC1C2 | O=S1(=O)CCN2CCC1C1OC1C2 | 203.263 | 47.2928 | -0.7435 | 4 | 0 | 26 | 49.91 |
CC1CN1C1=C(C#N)C(N)=C(C)S1 | Cc1sc(N2CC2C)c(C#N)c1N | false | CCC1C(C)C(C)CC1C1CC1C | c1csc(N2CC2)c1 | 193.275 | 54.9914 | 1.7189 | 4 | 1 | 24 | 52.82 |
CC1=C2N=C3COC=C3C2=C(N)S1 | Cc1sc(N)c2c1N=C1COC=C12 | false | CC1CC(C)C2C1CC1CCCC12 | C1=C2C(=Nc3cscc32)CO1 | 192.243 | 54.4924 | 2.09592 | 4 | 1 | 21 | 47.61 |
CCC1N2C(=S)N3CCN=C3C12C | CCC1N2C(=S)N3CCN=C3C12C | true | CCC1C2C(C)C3CCCC3C12C | S=C1N2CCN=C2C2CN12 | 195.291 | 55.929 | 0.8519 | 2 | 0 | 26 | 18.61 |
CS(=O)(=O)N1C=CC2C(O)C1C2=O | CS(=O)(=O)N1C=CC2C(=O)C1C2O | false | CC1C2CCC(C(C)(C)C)C1C2C | O=C1C2C=CNC1C2 | 203.219 | 44.1146 | -1.2963 | 4 | 1 | 22 | 74.68 |
ON1C(=C)C2(O)CC2N(N=C)C1=S | C=NN1C(=S)N(O)C(=C)C2(O)CC12 | false | CCC1C(C)C(C)C(C)C2(C)CC12 | C=C1NC(=S)NC2CC12 | 199.235 | 50.1063 | -0.0892 | 4 | 2 | 22 | 59.3 |
O=S1(=O)C=NN2CCCCON=C12 | O=S1(=O)C=NN2CCCCON=C21 | false | CC1(C)CCC2CCCCCCC21 | O=S1(=O)C=NN2CCCCON=C21 | 203.223 | 46.7388 | -0.2585 | 6 | 0 | 22 | 71.33 |
CCN(O)S(=O)(=O)C(=C)CC1CC1 | C=C(CC1CC1)S(=O)(=O)N(O)CC | false | CCC(C)C(C)(C)C(C)CC1CC1 | C1CC1 | 205.279 | 49.5673 | 1.3411 | 3 | 1 | 28 | 57.61 |
CCCOC1=C(N)C=C2N=CSN12 | CCCOc1c(N)cc2ncsn12 | false | CCCCC1C(C)CC2CCCC21 | c1cc2ncsn2c1 | 197.263 | 53.2674 | 1.7668 | 5 | 1 | 24 | 52.55 |
C=NNC=C1CS(=O)(=O)C(=C)C1=N | C=NNC=C1CS(=O)(=O)C(=C)C1=N | true | CCCCC1CC(C)(C)C(C)C1C | C=C1CS(=O)(=O)C(=C)C1=N | 199.235 | 51.4212 | 0.03737 | 5 | 2 | 22 | 82.38 |
CN1C=C(C)C(C)(C)C(=C)NC1=S | C=C1NC(=S)N(C)C=C(C)C1(C)C | false | CC1CC(C)C(C)(C)C(C)CC1C | C=C1CC=CNC(=S)N1 | 196.319 | 60.1747 | 2.25 | 1 | 1 | 29 | 15.27 |
N=C(C=O)N1CC2CC1S(=O)(=O)O2 | N=C(C=O)N1CC2CC1S(=O)(=O)O2 | true | CCC(C)C1CC2CC1C(C)(C)C2 | O=S1(=O)OC2CNC1C2 | 204.207 | 42.6945 | -1.07703 | 5 | 1 | 21 | 87.53 |
OC(=O)C1=C(Cl)C(=O)N(C=C1)N=C | C=Nn1ccc(C(=O)O)c(Cl)c1=O | false | CCC1CCC(C(C)C)C(C)C1C | O=c1cccc[nH]1 | 200.581 | 47.6183 | 0.6636 | 4 | 1 | 18 | 71.66 |
COC1CN(CC1=C)N(C)C(N)=S | C=C1CN(N(C)C(N)=S)CC1OC | false | CCC1CC(C(C)C(C)C)CC1C | C=C1CCNC1 | 201.295 | 56.0584 | -0.0364 | 3 | 1 | 28 | 41.73 |
CC(CC1=COS(=O)(=O)C1)N1CC1 | CC(CC1=COS(=O)(=O)C1)N1CC1 | true | CC(CC1CCC(C)(C)C1)C1CC1 | O=S1(=O)CC(CCN2CC2)=CO1 | 203.263 | 48.6068 | 0.3245 | 4 | 0 | 26 | 46.38 |
CC1NC(=S)N(CC2(C)CC12)N=C | C=NN1CC2(C)CC2C(C)NC1=S | false | CCC1CC2(C)CC2C(C)CC1C | S=C1NCC2CC2CN1 | 197.307 | 57.6647 | 1.2068 | 2 | 1 | 28 | 27.63 |
CNC1=C2COCCON=C(N1)S2 | CNC1=C2COCCON=C(N1)S2 | true | CCC1CC2CCCCCCC1C2 | C1=C2COCCON=C(N1)S2 | 201.251 | 51.0184 | 0.0291 | 6 | 2 | 24 | 54.88 |
COC1(C)C(O)C2CC(O2)S1(=O)=O | COC1(C)C(O)C2CC(O2)S1(=O)=O | true | CCC1(C)C(C)C2CC(C2)C1(C)C | O=S1(=O)CCC2CC1O2 | 208.235 | 43.6186 | -0.7467 | 5 | 1 | 25 | 72.83 |
CC1=C2OCC(=C)S(=O)(=O)C2=NN1 | C=C1COc2c(n[nH]c2C)S1(=O)=O | false | CC1CCC2C1CCC(C)C2(C)C | C=C1COc2c[nH]nc2S1(=O)=O | 200.219 | 45.1455 | 0.39792 | 4 | 1 | 21 | 72.05 |
CC1C(C)N1CC1=C(Cl)C(C)=NO1 | Cc1noc(CN2C(C)C2C)c1Cl | false | CC1CCC(CC2C(C)C2C)C1C | c1cc(CN2CC2)on1 | 200.669 | 50.717 | 2.22902 | 3 | 0 | 26 | 29.04 |
CC1(CC=C)CCC2=NSC=C2C1 | C=CCC1(C)CCc2nscc2C1 | false | CCCC1(C)CCC2CCCC2C1 | c1snc2c1CCCC2 | 193.315 | 57.06 | 3.2142 | 2 | 0 | 28 | 12.89 |
NC1CC1C12CCC1NC(=S)NN2 | NC1CC1C12CCC1NC(=S)NN2 | true | CC1CCC2(C3CC3C)CCC2C1 | S=C1NNC2(C3CC3)CCC2N1 | 198.295 | 53.8405 | -0.7829 | 3 | 4 | 27 | 62.11 |
CC(=O)CCOC1COCS1(=O)=O | CC(=O)CCOC1COCS1(=O)=O | true | CC(C)CCCC1CCCC1(C)C | O=S1(=O)CCOC1 | 208.235 | 44.7768 | -0.2893 | 5 | 0 | 25 | 69.67 |
CC1C2CC1S(=O)(=O)ON=CNN2 | CC1C2CC1S(=O)(=O)ON=CNN2 | true | CC1C2CCCCCC(C)(C)C1C2 | O=S1(=O)ON=CNNC2CC1C2 | 205.239 | 46.1252 | -0.8391 | 6 | 2 | 24 | 79.79 |
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