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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=S1(=O)OC2C1CCN1CC21C#N | N#CC12CN1CCC1C2OS1(=O)=O | false | CCC12CC1CCC1C2CC1(C)C | O=S1(=O)OC2C3CN3CCC21 | 200.219 | 42.1148 | -0.93472 | 5 | 0 | 21 | 70.17 |
CC1=CC=C(Cl)C(=CC1=O)C(N)=N | Cc1ccc(Cl)c(C(=N)N)cc1=O | false | CC(C)C1CC(C)C(C)CCC1C | O=c1cccccc1 | 196.637 | 53.4751 | 1.29269 | 2 | 2 | 22 | 66.94 |
CC1=C(NNC(=O)C=C)OC(=O)S1 | C=CC(=O)NNc1oc(=O)sc1C | false | CCC(C)CCC1CC(C)CC1C | O=c1occs1 | 200.219 | 49.5544 | 0.63882 | 5 | 2 | 21 | 71.34 |
NC1CC(=C)C2=C1C1=C(SC=C1)S2 | C=C1CC(N)c2c1sc1sccc21 | false | CC1CC(C)C2C1CC1CCCC12 | C=C1CCc2c1sc1sccc21 | 207.323 | 60.2814 | 3.3795 | 3 | 1 | 22 | 26.02 |
CC1=COC(CC#C)S(=O)(=O)C=C1 | C#CCC1OC=C(C)C=CS1(=O)=O | false | CCCC1CCC(C)CCC1(C)C | O=S1(=O)C=CC=COC1 | 198.243 | 50.1398 | 1.1983 | 3 | 0 | 23 | 43.37 |
NC1C2NCC3CONC(=S)NC123 | NC1C2NCC3CONC(=S)NC312 | false | CC1CCCC2CCC3C(C)C23C1 | S=C1NOCC2CNC3CC23N1 | 200.267 | 50.8085 | -1.9366 | 4 | 4 | 25 | 71.34 |
O=S1(=O)NCC2(COC2)N1N1CC1 | O=S1(=O)NCC2(COC2)N1N1CC1 | true | CC1(C)CCC2(CCC2)C1C1CC1 | O=S1(=O)NCC2(COC2)N1N1CC1 | 205.239 | 43.8845 | -1.864 | 4 | 1 | 24 | 61.65 |
COC1CC1C1CCON1C(N)=S | COC1CC1C1CCON1C(N)=S | true | CCC1CC1C1CCCC1C(C)C | C1CC(C2CC2)NO1 | 202.279 | 51.8854 | 0.2708 | 3 | 1 | 27 | 47.72 |
CCC(=C(N)NC)S(=O)(=O)CC#N | CCC(=C(N)NC)S(=O)(=O)CC#N | true | CCCC(C)(C)C(CC)C(C)CC | 203.267 | 49.9639 | -0.31802 | 5 | 2 | 26 | 95.98 | |
CC1C(NC(N)=S)C(C=C)N1C=N | C=CC1C(NC(N)=S)C(C)N1C=N | false | CCC1C(C)C(CC(C)C)C1CC | C1CNC1 | 198.295 | 57.7788 | 0.05397 | 2 | 3 | 27 | 65.14 |
CC1=NC(=N)C(O)=C2CNC(=S)N12 | Cc1nc(=N)c(O)c2n1C(=S)NC2 | false | CC1CC(C)C2C(C)CCC2C1C | N=c1cc2n(cn1)C(=S)NC2 | 196.235 | 49.3192 | -0.38721 | 5 | 3 | 21 | 73.93 |
CN1C(=S)N(N)C2C3NC3CC12C | CN1C(=S)N(N)C2C3NC3CC21C | false | CC1C(C)C2C3CC3CC2(C)C1C | S=C1NC2CC3NC3C2N1 | 198.295 | 53.9091 | -0.7362 | 3 | 2 | 27 | 54.44 |
CC1CC2OC2C1(O)C1=NN=CS1 | CC1CC2OC2C1(O)c1nncs1 | false | CC1CC2CC2C1(C)C1CCCC1 | c1nnc(C2CCC3OC32)s1 | 198.247 | 46.2478 | 0.5329 | 5 | 1 | 23 | 58.54 |
CC1CS(=O)(=O)C(O)COCC1=C | C=C1COCC(O)S(=O)(=O)CC1C | false | CC1CCCC(C)C(C)(C)CC1C | C=C1CCS(=O)(=O)CCOC1 | 206.263 | 48.9166 | -0.0579 | 4 | 1 | 27 | 63.6 |
CN(C)C1C2C1C1=C(SN=C1)C2O | CN(C)C1C2c3cnsc3C(O)C21 | false | CC(C)C1C2C(C)C3CCCC3C12 | c1nsc2c1C1CC1C2 | 196.275 | 50.7798 | 0.8337 | 4 | 1 | 25 | 36.36 |
CC=CN(C=C)C(=N)C1=CN=NS1 | C=CN(C=CC)C(=N)c1cnns1 | false | CCCC(CC)C(C)C1CCCC1 | c1csnn1 | 194.263 | 53.5877 | 1.84257 | 4 | 1 | 23 | 52.87 |
CN(CC1=C(C=C)N=NS1)C(N)=O | C=Cc1nnsc1CN(C)C(N)=O | false | CCC1CCCC1CC(C)C(C)C | c1csnn1 | 198.251 | 51.0504 | 0.6916 | 4 | 1 | 23 | 72.11 |
CC(C)C1(N)C=C(NS1(=O)=O)C=C | C=CC1=CC(N)(C(C)C)S(=O)(=O)N1 | false | CCC1CC(C)(C)C(C)(C(C)C)C1 | O=S1(=O)CC=CN1 | 202.279 | 52.0919 | 0.3003 | 3 | 2 | 27 | 72.19 |
O=C1CCC=C2NC(=S)NNC2=C1 | O=C1C=C2NNC(=S)NC2=CCC1 | false | CC1CCC2CC(C)CCCC2C1 | O=C1C=C2NNC(=S)NC2=CCC1 | 195.247 | 52.4121 | 0.0994 | 3 | 3 | 22 | 53.16 |
C=C1CNC(=S)NS(=O)(=O)CC#C1 | C=C1C#CCS(=O)(=O)NC(=S)NC1 | false | CC1CCCC(C)(C)CC(C)CC1 | C=C1C#CCS(=O)(=O)NC(=S)NC1 | 216.287 | 54.4392 | -0.6465 | 3 | 2 | 21 | 58.2 |
C=C1C2CC(C(=O)C2)C2=CSN=C12 | C=C1c2nscc2C2CC1CC2=O | false | CC1CC2CC1C1CCCC1C2C | C=C1c2nscc2C2CC1CC2=O | 191.255 | 51.62 | 2.2326 | 3 | 0 | 22 | 29.96 |
OCC(=C)CC1=CC(Cl)=CN1C=C | C=Cn1cc(Cl)cc1CC(=C)CO | false | CCC(C)CC1CC(C)CC1CC | c1cc[nH]c1 | 197.665 | 55.7588 | 2.333 | 2 | 1 | 25 | 25.16 |
CCC1NC2CNS(=O)(=O)C1C2=C | C=C1C2CNS(=O)(=O)C1C(CC)N2 | false | CCC1CC2CCC(C)(C)C1C2C | C=C1C2CNS(=O)(=O)C1CN2 | 202.279 | 50.8532 | -0.4054 | 3 | 2 | 27 | 58.2 |
CC1CNC2=C(SC(=N2)C#C)N1C | C#Cc1nc2c(s1)N(C)C(C)CN2 | false | CCC1CC2CCC(C)C(C)C2C1 | c1nc2c(s1)NCCN2 | 193.275 | 56.4037 | 1.3746 | 4 | 1 | 24 | 28.16 |
COC1=NN2CC2C2=C1N=C(N)S2 | COC1=NN2CC2c2sc(N)nc21 | false | CCC1CC2CC2C2CC(C)CC12 | C1=NN2CC2c2scnc21 | 196.235 | 49.5194 | 0.4036 | 6 | 1 | 21 | 63.51 |
CNC1=CC(Cl)=C(CN)N1CC#C | C#CCn1c(NC)cc(Cl)c1CN | false | CCCC1C(CC)CC(C)C1CC | c1cc[nH]c1 | 197.669 | 55.7131 | 1.2751 | 3 | 2 | 25 | 42.98 |
CC1=COCOC(=C)C2=C1SN=C2 | C=C1OCOC=C(C)c2sncc21 | false | CC1CCCCC(C)C2CCCC12 | C=C1OCOC=Cc2sncc21 | 195.243 | 51.836 | 2.4789 | 4 | 0 | 22 | 31.35 |
OCC1CCN2CCN=C2S1(=O)=O | O=S1(=O)C2=NCCN2CCC1CO | false | CCC1CCC2CCCC2C1(C)C | O=S1(=O)CCCN2CCN=C21 | 204.251 | 48.2856 | -1.1626 | 5 | 1 | 25 | 69.97 |
NC1=NC(CCC(O)=O)=C(S1)C=C | C=Cc1sc(N)nc1CCC(=O)O | false | CCC1CC(C)CC1CCC(C)C | c1cscn1 | 198.247 | 52.5742 | 1.3855 | 4 | 2 | 23 | 76.21 |
OC1C=CC2NNC(=S)NC2C1=O | O=C1C(O)C=CC2NNC(=S)NC12 | false | CC1CCC2CCC(C)C(C)C2C1 | O=C1CC=CC2NNC(=S)NC12 | 199.235 | 49.7349 | -1.7943 | 4 | 4 | 22 | 73.39 |
CC1OC=CS(=O)(=O)C2CCNC12 | CC1OC=CS(=O)(=O)C2CCNC12 | true | CC1CCCC(C)(C)C2CCCC12 | O=S1(=O)C=COCC2NCCC21 | 203.263 | 48.8025 | 0.0216 | 4 | 1 | 26 | 55.4 |
O=C(CCC#C)C1CC2=NSC=C12 | C#CCCC(=O)C1Cc2nscc21 | false | CCCCC(C)C1CC2CCCC21 | c1snc2c1CC2 | 191.255 | 51.633 | 1.7653 | 3 | 0 | 22 | 29.96 |
NCC1CC(C1)N1C=C(Cl)C(Cl)=C1 | NCC1CC(n2cc(Cl)c(Cl)c2)C1 | false | CCC1CC(C2CC(C)C(C)C2)C1 | c1ccn(C2CCC2)c1 | 219.115 | 55.2674 | 2.7047 | 2 | 1 | 25 | 30.95 |
C=CCC1=CCS(=O)(=O)N1CC#N | C=CCC1=CCS(=O)(=O)N1CC#N | true | CCCC1CCC(C)(C)C1CCC | O=S1(=O)CC=CN1 | 198.247 | 49.0028 | 0.61538 | 3 | 0 | 23 | 61.17 |
CC1CON2C1C(=CS2(=O)=O)C#N | CC1CON2C1C(C#N)=CS2(=O)=O | false | CCC1CC(C)(C)C2CCC(C)C12 | O=S1(=O)C=CC2CCON21 | 200.219 | 43.3588 | -0.01082 | 4 | 0 | 21 | 70.4 |
CC1N(C(N)=S)C(=O)C2(C)CC12C | CC1N(C(N)=S)C(=O)C2(C)CC12C | true | CC(C)C1C(C)C2(C)CC2(C)C1C | O=C1NCC2CC12 | 198.291 | 53.9244 | 0.877 | 2 | 1 | 27 | 46.33 |
NCC(=C)C1=NN=CC(=N)C=C1Cl | C=C(CN)c1nncc(=N)cc1Cl | false | CCC(C)C1CCCC(C)CC1C | N=c1cccnnc1 | 196.641 | 50.9851 | 0.58137 | 4 | 2 | 22 | 75.65 |
COC1=CC(O)C(C1)C1=CN=NS1 | COC1=CC(O)C(c2cnns2)C1 | false | CCC1CC(C)C(C2CCCC2)C1 | C1=CCC(c2cnns2)C1 | 198.247 | 48.3658 | 0.9166 | 5 | 1 | 23 | 55.24 |
CC(=NN)C(C)(OC=C)S(N)(=O)=O | C=COC(C)(C(C)=NN)S(N)(=O)=O | false | CCCC(C)(C(C)CC)C(C)(C)C | 207.255 | 50.0906 | -0.5142 | 5 | 2 | 26 | 107.77 | |
CC1(CNS(=O)(=O)N(O1)C=C)C#C | C#CC1(C)CNS(=O)(=O)N(C=C)O1 | false | CCC1CC(C)(CC)CCC1(C)C | O=S1(=O)NCCON1 | 202.235 | 47.2815 | -0.3966 | 3 | 1 | 23 | 58.64 |
CN1C(=O)CC=C1C1=NSC(C)=N1 | Cc1nc(C2=CCC(=O)N2C)ns1 | false | CC1CCC(C2CCC(C)C2C)C1 | O=C1CC=C(c2ncsn2)N1 | 195.247 | 50.01 | 1.04952 | 4 | 0 | 22 | 46.09 |
O=S1(=O)OCC(CC2=NOC=N2)=C1 | O=S1(=O)C=C(Cc2ncon2)CO1 | false | CC1(C)CCC(CC2CCCC2)C1 | O=S1(=O)C=C(Cc2ncon2)CO1 | 202.191 | 40.9568 | -0.144 | 6 | 0 | 19 | 82.29 |
CC12CC(C=O)C(=O)S(=O)(=O)C1O2 | CC12CC(C=O)C(=O)S(=O)(=O)C1O2 | true | CCC1CC2(C)CC2C(C)(C)C1C | O=C1CCC2OC2S1(=O)=O | 204.203 | 41.3758 | -0.7384 | 5 | 0 | 21 | 80.81 |
O=CN1C2C3CCC(CC23)NC1=S | O=CN1C(=S)NC2CCC3C(C2)C31 | false | CCC1C(C)CC2CCC3C(C2)C13 | S=C1NC2CCC3C(C2)C3N1 | 196.275 | 52.0437 | 0.5 | 2 | 1 | 25 | 32.34 |
CC(=O)CC1CN(C1)C(=S)NC=C | C=CNC(=S)N1CC(CC(C)=O)C1 | false | CCCC(C)C1CC(CC(C)C)C1 | C1CNC1 | 198.291 | 56.2917 | 0.9153 | 2 | 1 | 27 | 32.34 |
CCC1C2OC(=O)N3C(=S)NCC123 | CCC1C2OC(=O)N3C(=S)NCC123 | true | CCC1C2CC(C)C3C(C)CCC123 | O=C1OC2CC23CNC(=S)N13 | 198.247 | 49.2207 | 0.4739 | 3 | 1 | 23 | 41.57 |
ClC1=CC(=N)N2CCC(C=O)C2=C1 | N=c1cc(Cl)cc2n1CCC2C=O | false | CCC1CCC2C(C)CC(C)CC12 | N=c1cccc2n1CCC2 | 196.637 | 48.7187 | 1.30717 | 3 | 1 | 22 | 45.85 |
CC(N)C1NC(=S)N(N=C)C11CC1 | C=NN1C(=S)NC(C(C)N)C12CC2 | false | CCC1C(C)CC(C(C)C)C12CC2 | S=C1NCC2(CC2)N1 | 198.295 | 56.5241 | 0.0405 | 3 | 2 | 27 | 53.65 |
CC(CC1=CSC(C)=C1C)=CC=O | CC(=CC=O)Cc1csc(C)c1C | false | CCCC(C)CC1CCC(C)C1C | c1ccsc1 | 194.299 | 57.318 | 3.05264 | 2 | 0 | 27 | 17.07 |
CCN(C(=N)C#C)S(=O)(=O)CCN | C#CC(=N)N(CC)S(=O)(=O)CCN | false | CCCC(C)(C)C(CC)C(C)CC | 203.267 | 51.7809 | -0.79273 | 4 | 2 | 26 | 87.25 | |
CN1C(C(C)=O)C(CNC1=S)=NO | CC(=O)C1C(=NO)CNC(=S)N1C | false | CCC1CCC(C)C(C)C1C(C)C | N=C1CNC(=S)NC1 | 201.251 | 52.0542 | -0.4059 | 4 | 2 | 24 | 64.93 |
NN(C(C=C)C#C)C(=O)S(O)(=O)=O | C#CC(C=C)N(N)C(=O)S(=O)(=O)O | false | CCC(CC)C(C)C(C)C(C)(C)C | 204.207 | 45.789 | -0.6423 | 4 | 2 | 21 | 100.7 | |
CCN(CS(=O)(=O)NC1CC1)N=C | C=NN(CC)CS(=O)(=O)NC1CC1 | false | CCC(CC)CC(C)(C)CC1CC1 | C1CC1 | 205.283 | 51.8735 | -0.0368 | 4 | 1 | 28 | 61.77 |
COS(=O)(=O)C1=C(N)C(CC1)C#N | COS(=O)(=O)C1=C(N)C(C#N)CC1 | false | CCC1CCC(C(C)(C)CC)C1C | C1=CCCC1 | 202.235 | 45.4792 | 0.06648 | 5 | 1 | 23 | 93.18 |
COCC1=CC(=NS1)C1=CNN=C1 | COCc1cc(-c2cn[nH]c2)ns1 | false | CCCC1CCC(C2CCCC2)C1 | c1cc(-c2cn[nH]c2)ns1 | 195.247 | 50.4087 | 1.6796 | 4 | 1 | 22 | 50.8 |
CCC1CCC=NN(C1)S(C)(=O)=O | CCC1CCC=NN(S(C)(=O)=O)C1 | false | CCC1CCCCC(C(C)(C)C)C1 | C1=NNCCCC1 | 204.295 | 53.0568 | 1.0538 | 3 | 0 | 29 | 49.74 |
COC(COCC1=CN=NS1)C=O | COC(C=O)COCc1cnns1 | false | CCC(CC)CCCC1CCCC1 | c1csnn1 | 202.235 | 46.426 | 0.2686 | 6 | 0 | 23 | 61.31 |
NN=C1NC=C(Cl)C(CCC#C)=N1 | C#CCCc1nc(=NN)[nH]cc1Cl | false | CCCCC1CC(CC)CCC1C | N=c1nccc[nH]1 | 196.641 | 50.5021 | 0.4033 | 3 | 2 | 22 | 67.06 |
O=C1CNC1C1CNS(=O)(=O)NC1 | O=C1CNC1C1CNS(=O)(=O)NC1 | true | CC1CCC1C1CCC(C)(C)CC1 | O=C1CNC1C1CNS(=O)(=O)NC1 | 205.239 | 45.2129 | -2.4189 | 4 | 3 | 24 | 87.3 |
CCC1=C(SC(=O)N1)N=CNN=C | C=NNC=Nc1sc(=O)[nH]c1CC | false | CCCCCC1CC(C)CC1CC | O=c1[nH]ccs1 | 198.251 | 55.1544 | 0.8638 | 4 | 2 | 23 | 69.61 |
CN=CNN1C=C(Cl)C=C1CC=C | C=CCc1cc(Cl)cn1NC=NC | false | CCCCC1CC(C)CC1CCC | c1cc[nH]c1 | 197.669 | 57.1197 | 2.0716 | 2 | 1 | 25 | 29.32 |
NS(=O)(=O)C1NC1CC1=NC=CO1 | NS(=O)(=O)C1NC1Cc1ncco1 | false | CC(C)(C)C1CC1CC1CCCC1 | c1coc(CC2CN2)n1 | 203.223 | 44.0259 | -1.1965 | 5 | 2 | 22 | 108.13 |
NC(=S)N1CC=C2CC(=O)CC2=C1 | NC(=S)N1C=C2CC(=O)CC2=CC1 | false | CC1CC2CCC(C(C)C)CC2C1 | O=C1CC2=CCNC=C2C1 | 194.259 | 53.8984 | 0.7188 | 2 | 1 | 23 | 46.33 |
CCON1C(=O)C=CC(Cl)=C1C#C | C#Cc1c(Cl)ccc(=O)n1OCC | false | CCCC1C(C)CCC(C)C1CC | O=c1cccc[nH]1 | 197.621 | 50.768 | 0.9315 | 3 | 0 | 21 | 31.23 |
CN1CCC(=O)OCC2=CSC=C12 | CN1CCC(=O)OCc2cscc21 | false | CC1CCC(C)C2CCCC2CC1 | O=C1CCNc2cscc2CO1 | 197.259 | 52.002 | 1.6312 | 4 | 0 | 24 | 29.54 |
CC1OC2=CSC(OC(=C)CO)=C12 | C=C(CO)Oc1scc2c1C(C)O2 | false | CCC(C)CC1CCC2CC(C)C12 | c1scc2c1CO2 | 198.243 | 50.2158 | 2.0863 | 4 | 1 | 23 | 38.69 |
CC1=CCS(=O)(=O)C=C(N)OC=C1 | CC1=CCS(=O)(=O)C=C(N)OC=C1 | true | CC1CCCC(C)CC(C)(C)CC1 | O=S1(=O)C=COC=CC=CC1 | 201.247 | 50.0392 | 0.649 | 4 | 1 | 24 | 69.39 |
N=CN1C(=O)C2(CN2)COS1(=O)=O | N=CN1C(=O)C2(CN2)COS1(=O)=O | true | CCC1C(C)C2(CCC1(C)C)CC2 | O=C1NS(=O)(=O)OCC12CN2 | 205.195 | 41.2352 | -1.96093 | 6 | 2 | 20 | 109.47 |
CC(O)CC(C)=NN=C1SC=CS1 | CC(CC(C)O)=NN=c1sccs1 | false | CC(C)CC(C)CCC1CCCC1 | N=c1sccs1 | 216.331 | 57.1658 | 1.8571 | 5 | 1 | 25 | 44.95 |
C#CC1=NSC(=C1)C1COC=NN1 | C#Cc1cc(C2COC=NN2)sn1 | false | CCC1CCC(C2CCCCC2)C1 | C1=NNC(c2ccns2)CO1 | 193.231 | 50.3697 | 0.7286 | 5 | 1 | 20 | 46.51 |
O=CCCC1=CCC=CNC(=S)N1 | O=CCCC1=CCC=CNC(=S)N1 | true | CCCCC1CCCCCC(C)C1 | S=C1NC=CCC=CN1 | 196.275 | 56.0074 | 1.2309 | 2 | 2 | 25 | 41.13 |
O=C1NN=C(S1)C1=C(CC=C1)C#C | C#CC1=C(c2n[nH]c(=O)s2)C=CC1 | false | CCC1CCCC1C1CCC(C)C1 | O=c1[nH]nc(C2=CCC=C2)s1 | 190.227 | 52.2447 | 1.1781 | 3 | 1 | 19 | 45.75 |
O=C1CCC2=C3CS(=O)(=O)N3N=C12 | O=C1CCc2c1nn1c2CS1(=O)=O | false | CC1CCC2C1CC1C2CC1(C)C | O=C1CCc2c1nn1c2CS1(=O)=O | 198.203 | 42.9003 | -0.2965 | 5 | 0 | 19 | 69.03 |
CC1(CNC2CC2O1)C1=CSC=C1 | CC1(c2ccsc2)CNC2CC2O1 | false | CC1(C2CCCC2)CCC2CC2C1 | c1cc(C2CNC3CC3O2)cs1 | 195.287 | 52.9517 | 1.724 | 3 | 1 | 26 | 21.26 |
CC1NCC1C1C(OS1(=O)=O)C=O | CC1NCC1C1C(C=O)OS1(=O)=O | false | CCC1CC(C)(C)C1C1CCC1C | O=S1(=O)OCC1C1CNC1 | 205.235 | 44.5995 | -1.1096 | 5 | 1 | 24 | 72.47 |
CC(=N)N1C(=S)NOCC1(C)C=C | C=CC1(C)CONC(=S)N1C(C)=N | false | CCC1(C)CCCC(C)C1C(C)C | S=C1NCCON1 | 199.279 | 55.5274 | 1.04997 | 3 | 2 | 26 | 48.35 |
CC=C(C)C1C2C=C(C)C1S2(=O)=O | CC=C(C)C1C2C=C(C)C1S2(=O)=O | true | CCC(C)C1C2CC(C)C1C2(C)C | O=S1(=O)C2C=CC1C2 | 198.287 | 53.1738 | 1.6943 | 2 | 0 | 27 | 34.14 |
CN1CC(NC2=NC=C(O)S2)C1=O | CN1CC(Nc2ncc(O)s2)C1=O | false | CC1CCC(CC2CC(C)C2C)C1 | O=C1NCC1Nc1nccs1 | 199.235 | 48.8265 | 0.1012 | 5 | 2 | 22 | 65.46 |
NC1=NC(=CC(=O)NC1)S(O)(=O)=O | NC1=NC(S(=O)(=O)O)=CC(=O)NC1 | false | CC1CCC(C)CC(C(C)(C)C)C1 | O=C1C=CN=CCN1 | 205.195 | 44.2637 | -1.7974 | 5 | 3 | 20 | 121.85 |
C=C1C2CNCC1C=CS(=O)(=O)O2 | C=C1C2C=CS(=O)(=O)OC1CNC2 | false | CC1C2CCCC1CC(C)(C)CC2 | C=C1C2C=CS(=O)(=O)OC1CNC2 | 201.247 | 48.4325 | 0.0043 | 4 | 1 | 24 | 55.4 |
O=C1NC=CC1C1C=NNS1(=O)=O | O=C1NC=CC1C1C=NNS1(=O)=O | true | CC1CCCC1C1CCCC1(C)C | O=C1NC=CC1C1C=NNS1(=O)=O | 201.207 | 45.1082 | -1.4665 | 4 | 2 | 20 | 87.63 |
CNC1C2C(O)C2OS(=O)(=O)C1N | CNC1C2C(O)C2OS(=O)(=O)C1N | true | CCC1C2C(C)C2CC(C)(C)C1C | O=S1(=O)CCC2CC2O1 | 208.239 | 44.1127 | -2.4215 | 6 | 3 | 25 | 101.65 |
CC1(C)CC(O)(C1)C1=C(Cl)C=NO1 | CC1(C)CC(O)(c2oncc2Cl)C1 | false | CC1CCCC1C1(C)CC(C)(C)C1 | c1cc(C2CCC2)on1 | 201.653 | 48.4248 | 2.3356 | 3 | 1 | 25 | 46.26 |
O=S1(=O)NC2=C(OCCO1)N=CN2 | O=S1(=O)Nc2[nH]cnc2OCCO1 | false | CC1(C)CCCCC2CCCC2C1 | O=S1(=O)Nc2[nH]cnc2OCCO1 | 205.195 | 42.5772 | -0.5246 | 5 | 2 | 20 | 93.31 |
O=S1(=O)CNCC11CC2CCC2O1 | O=S1(=O)CNCC12CC1CCC1O2 | false | CC1(C)CCCC12CC1CCC1C2 | O=S1(=O)CNCC12CC1CCC1O2 | 203.263 | 46.7345 | -0.1429 | 4 | 1 | 26 | 55.4 |
CC#CC1CN1C(=O)S(=O)(=O)C=O | CC#CC1CN1C(=O)S(=O)(=O)C=O | true | CCCC1CC1C(C)C(C)(C)CC | C1CN1 | 201.203 | 45.0103 | -0.5811 | 4 | 0 | 20 | 71.29 |
NC1=CC(Cl)=C(C=CCO)N1C=O | Nc1cc(Cl)c(C=CCO)n1C=O | false | CCCCC1C(C)CC(C)C1CC | c1cc[nH]c1 | 200.625 | 52.1227 | 0.7675 | 4 | 2 | 22 | 68.25 |
OS(=O)(=O)C1CC2(CC2)CCCN1 | O=S(=O)(O)C1CC2(CCCN1)CC2 | false | CC(C)(C)C1CCCCC2(CC2)C1 | C1CNCCC2(C1)CC2 | 205.279 | 48.8573 | 0.754 | 3 | 2 | 28 | 66.4 |
CC1COC(=O)CNC2=NSC1=N2 | CC1COC(=O)CNc2nsc1n2 | false | CC1CCC2CCC(C2)C(C)CC1 | O=C1CNc2nsc(n2)CCO1 | 199.235 | 47.7727 | 0.6103 | 6 | 1 | 22 | 64.11 |
CCC(CC)C1=C(O)SC(C=O)=N1 | CCC(CC)c1nc(C=O)sc1O | false | CCC1CC(C)C(C(CC)CC)C1 | c1cscn1 | 199.275 | 52.4893 | 2.5648 | 4 | 1 | 26 | 50.19 |
ON(C=N)C12CC1C=CNS2(=O)=O | N=CN(O)C12CC1C=CNS2(=O)=O | false | CCC(C)C12CC1CCCC2(C)C | O=S1(=O)NC=CC2CC21 | 203.223 | 44.4427 | -0.55243 | 4 | 3 | 22 | 93.49 |
CS(=O)(=O)CN1C2CNC(C=O)C12 | CS(=O)(=O)CN1C2CNC(C=O)C21 | false | CCC1CCC2C(CC(C)(C)C)C12 | C1NCC2NC12 | 204.251 | 46.9805 | -1.788 | 5 | 1 | 25 | 66.25 |
OC1CCC11CC2=C(Cl)C=NN2N1 | OC1CCC12Cc1c(Cl)cnn1N2 | false | CC1CCC2CC3(CCC3C)CC12 | c1cc2n(n1)NC1(CCC1)C2 | 199.641 | 48.2735 | 0.5296 | 4 | 2 | 23 | 50.08 |
COC1=NSN=C1C1NC1(C)C=O | COc1nsnc1C1NC1(C)C=O | false | CCC1CCCC1C1CC1(C)CC | c1nsnc1C1CN1 | 199.235 | 46.8067 | 0.1486 | 6 | 1 | 22 | 74.02 |
CCN1C(=O)SC=C1C(CO)=NO | CCn1c(C(CO)=NO)csc1=O | false | CCC(CC)C1CCC(C)C1CC | O=c1[nH]ccs1 | 202.235 | 49.6623 | 0.1003 | 6 | 2 | 23 | 74.82 |
C=C1CC2NS(=O)(=O)C3OCC23C1 | C=C1CC2NS(=O)(=O)C3OCC23C1 | true | CC1CC2CC(C)(C)C3CCC23C1 | C=C1CC2NS(=O)(=O)C3OCC23C1 | 201.247 | 46.3905 | -0.0193 | 3 | 1 | 24 | 55.4 |
CC1NCCN(C2=CC=NS2)C1=N | CC1NCCN(c2ccns2)C1=N | false | CC1CCCC(C2CCCC2)C1C | N=C1CNCCN1c1ccns1 | 196.279 | 54.6514 | 0.91847 | 4 | 2 | 25 | 52.01 |
O=S1(=O)CCC23COC(OC=C2)C13 | O=S1(=O)CCC23C=COC(OC2)C31 | false | CC1(C)CCC23CCCC(CC2)C13 | O=S1(=O)CCC23C=COC(OC2)C31 | 202.231 | 44.5898 | 0.0601 | 4 | 0 | 23 | 52.6 |
CCON=C1SNC(=C1)C(=O)OC | CCON=c1cc(C(=O)OC)[nH]s1 | false | CCCCC1CCC(C(C)CC)C1 | N=c1cc[nH]s1 | 202.235 | 47.1982 | 0.715 | 5 | 1 | 23 | 63.68 |
CNC(=S)NC=C(OC)C1COC1 | CNC(=S)NC=C(OC)C1COC1 | true | CCC(C)CCC(CC)C1CCC1 | C1COC1 | 202.279 | 54.1944 | 0.2145 | 3 | 2 | 27 | 42.52 |
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