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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC(=NCS(=O)(=O)CO)C1CC1O | NC(=NCS(=O)(=O)CO)C1CC1O | true | CCC(C)(C)CCC(C)C1CC1C | C1CC1 | 208.239 | 46.6088 | -1.9535 | 5 | 3 | 25 | 112.98 |
ON1C(=S)NC2C=CC(CC=O)=C12 | O=CCC1=C2C(C=C1)NC(=S)N2O | false | CCCC1CCC2CC(C)C(C)C12 | S=C1NC2=CC=CC2N1 | 196.231 | 49.9942 | 0.3472 | 3 | 2 | 21 | 52.57 |
CC12OCC=C1OS(=O)(=O)C1NC21 | CC12OCC=C1OS(=O)(=O)C1NC12 | false | CC1(C)CC2CCCC2(C)C2CC21 | O=S1(=O)OC2=CCOC2C2NC21 | 203.219 | 43.1565 | -0.6829 | 5 | 1 | 22 | 74.54 |
NC(=N)C1=C2NC3CC3OC2=CS1 | N=C(N)c1scc2c1NC1CC1O2 | false | CC(C)C1CCC2CC3CC3CC21 | c1scc2c1NC1CC1O2 | 195.247 | 51.7788 | 0.97737 | 4 | 3 | 22 | 71.13 |
CCC1=C(SN=C1)C=CC(O)CO | CCc1cnsc1C=CC(O)CO | false | CCC(C)CCC1CCCC1CC | c1cnsc1 | 199.275 | 53.6186 | 1.0719 | 4 | 2 | 26 | 53.35 |
CCC(C1C(C)N1C=N)S(N)(=O)=O | CCC(C1C(C)N1C=N)S(N)(=O)=O | true | CCC1C(C)C1C(CC)C(C)(C)C | C1CN1 | 205.283 | 51.0589 | -0.26673 | 3 | 2 | 28 | 87.02 |
CC1(CC=C)CNNC(=S)N1C=N | C=CCC1(C)CNNC(=S)N1C=N | false | CCCC1(C)CCCC(C)C1CC | S=C1NCCNN1 | 198.295 | 57.5781 | 0.62297 | 3 | 3 | 27 | 51.15 |
CC1=CC(O)C2=C(CN)SN=C2O1 | CC1=CC(O)c2c(nsc2CN)O1 | false | CCC1CCC2CC(C)CC(C)C12 | C1=COc2nscc2C1 | 198.247 | 49.3502 | 0.9314 | 5 | 2 | 23 | 68.37 |
CC(CO)=CC1=C(Cl)C=C(S1)C=C | C=Cc1cc(Cl)c(C=C(C)CO)s1 | false | CCC(C)CC1CC(CC)CC1C | c1ccsc1 | 214.717 | 60.1568 | 3.4401 | 2 | 1 | 24 | 20.23 |
O=S1(=O)C2COC1CCC1CC1N2 | O=S1(=O)C2COC1CCC1CC1N2 | true | CC1(C)C2CCC3CC3CC1CC2 | O=S1(=O)C2COC1CCC1CC1N2 | 203.263 | 46.7125 | -0.1445 | 4 | 1 | 26 | 55.4 |
CC(=C)CC1(C)CONC(=S)N1O | C=C(C)CC1(C)CONC(=S)N1O | false | CC(C)CC1(C)CCCC(C)C1C | S=C1NCCON1 | 202.279 | 53.1472 | 1.2222 | 3 | 2 | 27 | 44.73 |
CC1=C(N=NS1)C(CO)OCC=C | C=CCOC(CO)c1nnsc1C | false | CCCCC(CC)C1CCCC1C | c1csnn1 | 200.263 | 50.6218 | 1.08252 | 5 | 1 | 25 | 55.24 |
N=C1C(NC(=S)NCC2CN12)C#N | N#CC1NC(=S)NCC2CN2C1=N | false | CCC1CC(C)CCC2CC2C1C | N=C1CNC(=S)NCC2CN12 | 195.251 | 51.3581 | -0.98225 | 3 | 3 | 22 | 74.71 |
CC1=NN2OC(=O)C3NC3C2=C1Cl | Cc1nn2c(c1Cl)C1NC1C(=O)O2 | false | CC1CC2CC(C)C3CC3C2C1C | O=C1On2nccc2C2NC12 | 199.597 | 43.2257 | -0.17338 | 5 | 1 | 19 | 66.06 |
COC(COC1=C(N)SC=C1)C=C | C=CC(COc1ccsc1N)OC | false | CCC(CC)CCC1CCCC1C | c1ccsc1 | 199.275 | 55.2204 | 1.9101 | 4 | 1 | 26 | 44.48 |
CC=CCC#CC1=CN=C(S1)C#C | C#Cc1ncc(C#CCC=CC)s1 | false | CCCCCCC1CCC(CC)C1 | c1cscn1 | 187.267 | 56.358 | 2.4421 | 2 | 0 | 22 | 12.89 |
CN(C(=O)C1CN1)C1=C(O)C=CS1 | CN(C(=O)C1CN1)c1sccc1O | false | CC1CCCC1C(C)C(C)C1CC1 | O=C(Nc1cccs1)C1CN1 | 198.247 | 51.1845 | 0.3883 | 4 | 2 | 23 | 62.48 |
CN1CC11CON=C(C1)S(N)(=O)=O | CN1CC12CON=C(S(N)(=O)=O)C2 | false | CC1CC12CCCC(C(C)(C)C)C2 | C1=NOCC2(C1)CN2 | 205.239 | 46.4722 | -1.3071 | 5 | 1 | 24 | 84.76 |
C1C=CC2NC3=CSN=C3NNC12 | C1=CC2Nc3csnc3NNC2C1 | false | C1CC2CCC3CCCC3CC2C1 | C1=CC2Nc3csnc3NNC2C1 | 194.263 | 53.8281 | 1.1822 | 5 | 3 | 23 | 48.98 |
OCC1NC(=S)NNC1C1CNC1 | OCC1NC(=S)NNC1C1CNC1 | true | CCC1CC(C)CCC1C1CCC1 | S=C1NCC(C2CNC2)NN1 | 202.283 | 53.0266 | -2.0824 | 4 | 5 | 27 | 68.35 |
CC(N)C(C=C)C1=C(N)NC(=N)S1 | C=CC(c1sc(=N)[nH]c1N)C(C)N | false | CCC(C(C)C)C1CC(C)CC1C | N=c1[nH]ccs1 | 198.295 | 55.5242 | 0.75467 | 4 | 4 | 27 | 91.68 |
CN(N=C1CC(C)=CC1=C)C(N)=S | C=C1C=C(C)CC1=NN(C)C(N)=S | false | CC1CC(C)C(CC(C)C(C)C)C1 | C=C1C=CCC1=N | 195.291 | 59.4974 | 1.424 | 2 | 1 | 26 | 41.62 |
CCN(CC1=CN=CS1)C(C)=NC | CCN(Cc1cncs1)C(C)=NC | false | CCC(C)C(CC)CC1CCCC1 | c1cscn1 | 197.307 | 57.231 | 2.0132 | 3 | 0 | 28 | 28.49 |
CC#CC(=O)OCC(=N)NC(N)=S | CC#CC(=O)OCC(=N)NC(N)=S | true | CCCC(C)CCC(C)CC(C)C | 199.235 | 52.0568 | -0.63663 | 4 | 3 | 22 | 88.2 | |
CC1=NN=CC(=C)C2=C1C(=N)SN2 | C=C1C=NN=C(C)c2c1[nH]sc2=N | false | CC1CCCC(C)C2C(C)CCC12 | C=C1C=NN=Cc2c1[nH]sc2=N | 192.247 | 54.2614 | 1.37727 | 4 | 2 | 21 | 64.36 |
ON=C1C2CC3C1CC2NS3(=O)=O | O=S1(=O)NC2CC3C(=NO)C2CC31 | false | CCC1C2CC3C1CC2CC3(C)C | N=C1C2CC3C1CC2NS3(=O)=O | 202.235 | 45.067 | -0.4734 | 4 | 2 | 23 | 78.76 |
OC(C#C)C(=N)NC1=NSC=C1O | C#CC(O)C(=N)Nc1nscc1O | false | CCC(C)C(C)CC1CCCC1C | c1cnsc1 | 197.219 | 49.968 | 0.23197 | 5 | 4 | 20 | 89.23 |
CCNC1(CC1)C(O)S(=O)(=O)C#N | CCNC1(C(O)S(=O)(=O)C#N)CC1 | false | CCCC1(C(C)C(C)(C)CC)CC1 | C1CC1 | 204.251 | 46.1813 | -0.65722 | 5 | 2 | 25 | 90.19 |
OC1CS(=O)(=O)C=CCCNC1=O | O=C1NCCC=CS(=O)(=O)CC1O | false | CC1CCCCCC(C)(C)CC1C | O=C1CCS(=O)(=O)C=CCCN1 | 205.235 | 46.5603 | -1.2043 | 4 | 2 | 24 | 83.47 |
CC1=CSC=C1NCC1=NNC=N1 | Cc1cscc1NCc1nc[nH]n1 | false | CC1CCCC1CCC1CCCC1 | c1nc(CNc2ccsc2)n[nH]1 | 194.263 | 52.7654 | 1.78672 | 4 | 2 | 23 | 53.6 |
CCS(=O)(=O)C(CNC)=NN=CN | CCS(=O)(=O)C(CNC)=NN=CN | true | CCCCC(CCC)C(C)(C)CC | 206.271 | 53.5019 | -1.059 | 5 | 2 | 27 | 96.91 | |
CC(O)CNC1=C(SC=C1N)C=C | C=Cc1scc(N)c1NCC(C)O | false | CCC1CCC(C)C1CCC(C)C | c1ccsc1 | 198.291 | 58.9929 | 1.766 | 4 | 3 | 27 | 58.28 |
CNC(C)(CC1=CSC=N1)C(N)=O | CNC(C)(Cc1cscn1)C(N)=O | false | CCC(C)(CC1CCCC1)C(C)C | c1cscn1 | 199.279 | 52.4771 | 0.149 | 4 | 2 | 26 | 68.01 |
CCC1=C(O)C2=C(NC=C2CO)S1 | CCc1sc2[nH]cc(CO)c2c1O | false | CCC1CC2CCC(CC)C2C1C | c1cc2ccsc2[nH]1 | 197.259 | 53.1413 | 1.9897 | 3 | 3 | 24 | 56.25 |
COC1=C2CNCCN=C2N(N)S1 | COC1=C2CNCCN=C2N(N)S1 | true | CCC1CC(C)C2CCCCCC12 | C1=C2CNCCN=C2NS1 | 200.267 | 52.8241 | -0.3164 | 6 | 2 | 25 | 62.88 |
NCC1(O)C(CO)N2SC(=O)C=C12 | NCC1(O)c2cc(=O)sn2C1CO | false | CCC1C2CC(C)CC2C1(C)CC | O=c1cc2n(s1)CC2 | 202.235 | 47.653 | -1.3969 | 6 | 3 | 23 | 88.48 |
CNC(=NOC)C(N)CS(O)(=O)=O | CNC(=NOC)C(N)CS(=O)(=O)O | false | CCCC(CC)C(C)CC(C)(C)C | 211.243 | 47.8947 | -1.6192 | 5 | 3 | 26 | 114.01 | |
ON=CC1=CNCC2=C1SC(O)=C2 | ON=CC1=CNCc2cc(O)sc21 | false | CCCC1CCCC2CC(C)CC12 | C1=Cc2sccc2CN1 | 196.231 | 51.079 | 1.3578 | 5 | 3 | 21 | 64.85 |
ClC1=C(C=C)N(CCC#C)OC1=O | C#CCCn1oc(=O)c(Cl)c1C=C | false | CCCCC1CC(C)C(C)C1CC | O=c1cc[nH]o1 | 197.621 | 51.519 | 1.761 | 3 | 0 | 21 | 35.14 |
CC1CS(=O)(=O)C1(C=C)C(=O)C#N | C=CC1(C(=O)C#N)C(C)CS1(=O)=O | false | CCC(C)C1(CC)C(C)CC1(C)C | O=S1(=O)CCC1 | 199.231 | 46.4988 | 0.06838 | 4 | 0 | 22 | 75 |
C#CC1=C2C=NNC2C2=C1C=NS2 | C#CC1=C2C=NNC2c2sncc21 | false | CCC1C2CCCC2C2CCCC12 | C1=NNC2C1=Cc1cnsc12 | 187.227 | 52.2357 | 1.1736 | 4 | 1 | 18 | 37.28 |
NC1=CN=C(S1)C1(CCO1)C1CC1 | Nc1cnc(C2(C3CC3)CCO2)s1 | false | CC1CCC(C2(C3CC3)CCC2)C1 | c1csc(C2(C3CC3)CCO2)n1 | 196.275 | 51.4974 | 1.7509 | 4 | 1 | 25 | 48.14 |
ONS(=O)(=O)C(O)C1=CCC2NC12 | O=S(=O)(NO)C(O)C1=CCC2NC12 | false | CCC(C)(C)C(C)C1CCC2CC21 | C1=CC2NC2C1 | 206.223 | 43.2605 | -1.7161 | 5 | 4 | 23 | 108.57 |
CC1OC(=O)C2=C1C1=C(S2)N=NO1 | CC1OC(=O)c2sc3nnoc3c21 | false | CC1CC(C)C2C1CC1CCCC12 | O=C1OCc2c1sc1nnoc21 | 196.187 | 43.5115 | 1.5157 | 6 | 0 | 17 | 65.22 |
CONC(=N)OS(=O)(=O)C1CN1C | CONC(=N)OS(=O)(=O)C1CN1C | true | CCCC(C)CC(C)(C)C1CC1C | C1CN1 | 209.227 | 44.2942 | -1.30993 | 6 | 2 | 24 | 91.49 |
CC1=CCC2(CCN2)C(O)S1(=O)=O | CC1=CCC2(CCN2)C(O)S1(=O)=O | true | CC1CCC2(CCC2)C(C)C1(C)C | O=S1(=O)C=CCC2(CCN2)C1 | 203.263 | 48.6513 | -0.2408 | 4 | 2 | 26 | 66.4 |
OCC1CCCC#CCS(=O)(=O)N1 | O=S1(=O)CC#CCCCC(CO)N1 | false | CCC1CCCCCCC(C)(C)C1 | O=S1(=O)CC#CCCCCN1 | 203.263 | 49.4233 | -0.546 | 3 | 2 | 26 | 66.4 |
CCC#CC(=NO)C1=NSC(N)=N1 | CCC#CC(=NO)c1nsc(N)n1 | false | CCCCC(CC)C1CCC(C)C1 | c1ncsn1 | 196.235 | 50.7119 | 0.712 | 6 | 2 | 21 | 84.39 |
CC1CCNS(=O)(=O)C(C)(C)NC1 | CC1CCNS(=O)(=O)C(C)(C)NC1 | true | CC1CCCC(C)(C)C(C)(C)CC1 | O=S1(=O)CNCCCCN1 | 206.311 | 52.7852 | 0.2713 | 3 | 2 | 31 | 58.2 |
COCC(CO)CNC1=NSN=C1 | COCC(CO)CNc1cnsn1 | false | CCCC(CC)CCC1CCCC1 | c1cnsn1 | 203.267 | 50.8505 | 0.2049 | 6 | 2 | 26 | 67.27 |
CCC(C)(NC(=S)NC(C)C)C=C | C=CC(C)(CC)NC(=S)NC(C)C | false | CCC(C)(CC)CC(C)CC(C)C | 200.351 | 62.8984 | 2.2136 | 1 | 2 | 33 | 24.06 | |
CC1=COC(CCS1(=O)=O)C(O)=O | CC1=COC(C(=O)O)CCS1(=O)=O | false | CC(C)C1CCC(C)C(C)(C)CC1 | O=S1(=O)C=COCCC1 | 206.219 | 44.6696 | 0.136 | 4 | 1 | 23 | 80.67 |
NC1C2C=NOC12CC1=NN=CS1 | NC1C2C=NOC12Cc1nncs1 | false | CC1C2CCCC12CC1CCCC1 | C1=NOC2(Cc3nncs3)CC12 | 196.235 | 47.3864 | -0.2075 | 6 | 1 | 21 | 73.39 |
CC1=CC2=C(S1)N=C1CC(=N)NN21 | Cc1cc2c(nc3n2NC(=N)C3)s1 | false | CC1CC2CC3CC(C)CC3C2C1 | N=C1Cc2nc3sccc3n2N1 | 192.247 | 53.1384 | 1.48309 | 4 | 2 | 21 | 53.7 |
C=CCN1C2CC2OC2=C1SC=N2 | C=CCN1c2scnc2OC2CC21 | false | CCCC1C2CCCC2CC2CC21 | c1nc2c(s1)NC1CC1O2 | 194.259 | 52.478 | 1.6688 | 4 | 0 | 23 | 25.36 |
CC1=NOC2(CC2)OCS(=O)(=O)N1 | CC1=NOC2(CC2)OCS(=O)(=O)N1 | true | CC1CCC2(CCC(C)(C)C1)CC2 | O=S1(=O)COC2(CC2)ON=CN1 | 206.223 | 44.1665 | -0.2664 | 5 | 1 | 23 | 76.99 |
NN1C(O)=CC(Cl)=C1C(=C)C(N)=O | C=C(C(N)=O)c1c(Cl)cc(O)n1N | false | CC(C)C(C)C1C(C)CC(C)C1C | c1cc[nH]c1 | 201.613 | 49.4856 | 0.0594 | 4 | 3 | 21 | 94.27 |
CCN1CC(CC(C)=O)CS1(=O)=O | CCN1CC(CC(C)=O)CS1(=O)=O | true | CCC1CC(CC(C)C)CC1(C)C | O=S1(=O)CCCN1 | 205.279 | 49.8218 | 0.247 | 3 | 0 | 28 | 54.45 |
CC(NC(=S)NC(N)=S)C1CC1C | CC1CC1C(C)NC(=S)NC(N)=S | false | CC(C)CC(C)CC(C)C1CC1C | C1CC1 | 217.363 | 62.3878 | 0.7386 | 2 | 3 | 28 | 50.08 |
COC1=CC(=N)N2SC=CC2=NN1 | COC1=CC(=N)N2SC=CC2=NN1 | true | CCC1CCC2CCCC2C(C)C1 | N=C1C=CNN=C2C=CSN12 | 196.235 | 51.9594 | 0.84567 | 5 | 2 | 21 | 60.71 |
C=CON1N=C(C#N)C2=C1C=CS2 | C=COn1nc(C#N)c2sccc21 | false | CCCC1CC(CC)C2CCCC12 | c1cc2[nH]ncc2s1 | 191.215 | 49.102 | 1.54158 | 5 | 0 | 18 | 50.84 |
CC1N(CC2=C1C=C(C)S2)NC=N | Cc1cc2c(s1)CN(NC=N)C2C | false | CCCC1CC2CC(C)CC2C1C | c1cc2c(s1)CNC2 | 195.291 | 54.9334 | 2.04479 | 3 | 2 | 26 | 39.12 |
COCC(C)C(=C)C1=CSC(=O)O1 | C=C(c1csc(=O)o1)C(C)COC | false | CCCC(C)C(C)C1CCC(C)C1 | O=c1occs1 | 200.259 | 52.929 | 1.997 | 4 | 0 | 25 | 39.44 |
CC(=C)C1=CN2SC=CC2=NC1=O | C=C(C)c1cn2sccc2nc1=O | false | CC(C)C1CC2CCCC2CC1C | O=c1ccn2sccc2n1 | 192.243 | 54.047 | 1.7891 | 4 | 0 | 21 | 34.37 |
CC(ON1C=NS(=O)(=O)C1=N)C=C | C=CC(C)ON1C=NS(=O)(=O)C1=N | false | CCC(C)CC1CCC(C)(C)C1C | N=C1NC=NS1(=O)=O | 203.223 | 47.7215 | 0.10097 | 4 | 1 | 22 | 82.82 |
CNC1(CCCC2=C1N=CS2)C#N | CNC1(C#N)CCCc2scnc21 | false | CCC1(CC)CCCC2CCCC21 | c1nc2c(s1)CCCC2 | 193.275 | 51.4027 | 1.41768 | 4 | 1 | 24 | 48.71 |
OC1CCC=CC2=NSC=C2NC1 | OC1CCC=Cc2nscc2NC1 | false | CC1CCCCC2CCCC2CC1 | C1=Cc2nscc2NCCCC1 | 196.275 | 54.8785 | 1.7229 | 4 | 2 | 25 | 45.15 |
COC1=C2CC(CC2=NS1)C=NO | COc1snc2c1CC(C=NO)C2 | false | CCCC1CC2CCC(CC)C2C1 | c1snc2c1CCC2 | 198.247 | 49.8425 | 1.3265 | 5 | 1 | 23 | 54.71 |
CC1C2OS(=O)(=O)C1(N)C(=C)C2O | C=C1C(O)C2OS(=O)(=O)C1(N)C2C | false | CC1C2CC(C)(C)C(C)(C1C)C2C | C=C1CC2CC1S(=O)(=O)O2 | 205.235 | 45.022 | -1.0632 | 5 | 2 | 24 | 89.62 |
NCC1=C2OCC2=C(NC(N)=S)O1 | NCc1oc(NC(N)=S)c2c1OC2 | false | CCC1CC(CC(C)C)C2CCC12 | c1occ2c1CO2 | 199.235 | 51.3395 | 0.2862 | 4 | 3 | 22 | 86.44 |
NC1CC1C1=CN2C=NSN2C1=O | NC1CC1c1cn2cnsn2c1=O | false | CC1CC1C1CC2CCCC2C1C | O=c1c(C2CC2)cn2cnsn12 | 196.235 | 48.1214 | -0.3299 | 6 | 1 | 21 | 64.8 |
CNC1=NSC=C1NC(N)=CC#N | CNc1nscc1NC(N)=CC#N | false | CCCC(C)CC1CCCC1CC | c1cnsc1 | 195.251 | 53.1668 | 0.92038 | 6 | 3 | 22 | 86.76 |
COC1ON=C2N(C)SN=C2C=C1 | COC1C=CC2=NSN(C)C2=NO1 | false | CCC1CCC2CCC(C)C2CC1 | C1=CC2=NSNC2=NOC1 | 199.235 | 51.246 | 0.8084 | 6 | 0 | 22 | 46.42 |
CN1N2CC3(N)CC3N=C2SC1=O | CN1C(=O)SC2=NC3CC3(N)CN21 | false | CC1CC2CC3CC3(C)CC2C1C | O=C1NN2CC3CC3N=C2S1 | 198.251 | 50.2144 | -0.1586 | 5 | 1 | 23 | 61.93 |
OC1CCC11N2CC2C2=C1C=CS2 | OC1CCC12c1ccsc1C1CN12 | false | CC1CCC12C1CCCC1C1CC12 | c1cc2c(s1)C1CN1C21CCC1 | 193.271 | 50.6848 | 1.4684 | 3 | 1 | 24 | 23.24 |
COC(C)=C(CO)S(=O)(=O)C=CC | CC=CS(=O)(=O)C(CO)=C(C)OC | false | CCCC(C)(C)C(CC)C(C)CC | 206.263 | 50.5286 | 0.805 | 4 | 1 | 27 | 63.6 | |
CC1(C)NC(=S)NC2=C1C=CCO2 | CC1(C)NC(=S)NC2=C1C=CCO2 | true | CC1CC2CCCCC2C(C)(C)C1 | S=C1NCC2=C(N1)OCC=C2 | 196.275 | 55.0664 | 1.0407 | 2 | 2 | 25 | 33.29 |
CC12N(O)C(=S)NC1=NCC21CO1 | CC12C(=NCC13CO3)NC(=S)N2O | false | CC1CC2CCC3(CC3)C2(C)C1C | S=C1NC2=NCC3(CO3)C2N1 | 199.235 | 48.7492 | -0.4945 | 4 | 2 | 22 | 60.39 |
CC1C2OC2C2C1N2CS(N)(=O)=O | CC1C2OC2C2C1N2CS(N)(=O)=O | true | CC1C2CC2C2C(CC(C)(C)C)C12 | C1C2NC2C2OC12 | 204.251 | 45.2142 | -1.2977 | 4 | 1 | 25 | 75.7 |
NC(=S)NC=NC1CCNC(=O)C1 | NC(=S)NC=NC1CCNC(=O)C1 | true | CC(C)CCCC1CCCC(C)C1 | O=C1CCCCN1 | 200.267 | 54.4448 | -0.8735 | 3 | 3 | 25 | 79.51 |
OC1CC2NCC(C12)C1=CSC=C1 | OC1CC2NCC(c3ccsc3)C12 | false | CC1CC2CCC(C3CCCC3)C12 | c1cc(C2CNC3CCC32)cs1 | 195.287 | 52.9645 | 1.1843 | 3 | 2 | 26 | 32.26 |
CN1CC(NS1(=O)=O)C(N)CCN | CN1CC(C(N)CCN)NS1(=O)=O | false | CCCC(C)C1CC(C)C(C)(C)C1 | O=S1(=O)NCCN1 | 208.287 | 50.1203 | -2.1891 | 4 | 3 | 29 | 101.45 |
CC=NN1C(C)CC2CC2S1(=O)=O | CC=NN1C(C)CC2CC2S1(=O)=O | true | CCCC1C(C)CC2CC2C1(C)C | O=S1(=O)NCCC2CC21 | 202.279 | 50.8988 | 0.8046 | 3 | 0 | 27 | 49.74 |
CC=C1N(O)C(=S)N(C)C=NC1=O | CC=C1C(=O)N=CN(C)C(=S)N1O | false | CCC1C(C)CCC(C)C(C)C1C | C=C1NC(=S)NC=NC1=O | 199.235 | 51.2425 | 0.3666 | 3 | 1 | 22 | 56.14 |
CC1(CC(CC=O)N1)S(=O)(=O)C=O | CC1(S(=O)(=O)C=O)CC(CC=O)N1 | false | CCCC1CC(C)(C(C)(C)CC)C1 | C1CNC1 | 205.235 | 46.297 | -0.7415 | 5 | 1 | 24 | 80.31 |
NC1C2CN3C(CC4=CSC=C34)C12 | NC1C2CN3c4cscc4CC3C12 | false | CC1C2CC3C4CCCC4CC3C12 | c1scc2c1CC1C3CC3CN21 | 192.287 | 54.1124 | 1.0661 | 3 | 1 | 25 | 29.26 |
O=S1(=O)C2C3C4CC5CC(C34)C1N25 | O=S1(=O)C2C3CC4CC5C3C5C1N42 | false | CC1(C)C2C3CC4CC5C3C5C1C42 | O=S1(=O)C2C3CC4CC5C3C5C1N42 | 197.259 | 45.3168 | 0.037 | 3 | 0 | 24 | 37.38 |
S=C1NCC2=CCOC(CON1)=C2 | S=C1NCC2=CCOC(=C2)CON1 | false | CC1CCCC2CCCC(CC1)C2 | S=C1NCC2=CCOC(=C2)CON1 | 198.247 | 51.8064 | 0.2362 | 3 | 2 | 23 | 42.52 |
CN1CC2C3CC2(N)CC3NC1=S | CN1CC2C3CC2(N)CC3NC1=S | true | CC1CC2CC3(C)CC2C3CC1C | S=C1NCC2C3CC(N1)C2C3 | 197.307 | 55.2841 | -0.0878 | 2 | 2 | 28 | 41.29 |
OC1=CC(=NS1)C(=C)N1N=CC=N1 | C=C(c1cc(O)sn1)n1nccn1 | false | CC1CCC(C(C)C2CCCC2)C1 | C=C(c1ccsn1)n1nccn1 | 194.219 | 48.2328 | 0.9592 | 6 | 1 | 19 | 63.83 |
OCCC1NC11CC(=C)OS1(=O)=O | C=C1CC2(NC2CCO)S(=O)(=O)O1 | false | CCCC1CC12CC(C)CC2(C)C | C=C1CC2(CN2)S(=O)(=O)O1 | 205.235 | 45.1193 | -0.6993 | 5 | 2 | 24 | 85.54 |
NC1=CN2C(S1)=NC(=CC2=O)C#N | N#Cc1cc(=O)n2cc(N)sc2n1 | false | CCC1CC(C)C2CC(C)CC2C1 | O=c1ccnc2sccn12 | 192.203 | 48.4664 | 0.20988 | 6 | 1 | 17 | 84.18 |
CC1=CCNC(=S)NC(=N)OCO1 | CC1=CCNC(=S)NC(=N)OCO1 | true | CC1CCCC(C)CC(C)CCC1 | N=C1NC(=S)NCC=COCO1 | 201.251 | 52.2571 | 0.29337 | 4 | 3 | 24 | 66.37 |
ON1N=CC(Cl)=C(CCC=C)C1=N | C=CCCc1c(Cl)cnn(O)c1=N | false | CCCCC1C(C)CCC(C)C1C | N=c1cccn[nH]1 | 199.641 | 48.7942 | 1.37187 | 4 | 2 | 23 | 61.9 |
CCCC(C)(C)NCC1=NN=NS1 | CCCC(C)(C)NCc1nnns1 | false | CCCC(C)(C)CCC1CCCC1 | c1nnns1 | 200.311 | 53.5307 | 1.6014 | 5 | 1 | 29 | 50.7 |
O=S1(=O)OCC2NC2C11CCNC1 | O=S1(=O)OCC2NC2C12CCNC2 | false | CC1(C)CCC2CC2C12CCCC2 | O=S1(=O)OCC2NC2C12CCNC2 | 204.251 | 45.8012 | -1.5811 | 5 | 2 | 25 | 77.34 |
C=CC1=C(NC2COC2)NSC1=O | C=Cc1c(NC2COC2)[nH]sc1=O | false | CCC1C(C)CCC1CC1CCC1 | O=c1cc(NC2COC2)[nH]s1 | 198.247 | 53.2604 | 0.8901 | 4 | 2 | 23 | 54.12 |
CC1=CCON=CC2=C1SC=C2O | CC1=CCON=Cc2c(O)csc21 | false | CC1CCC2C(C)CCCCCC12 | C1=Cc2sccc2C=NOC1 | 195.243 | 53.1808 | 2.2211 | 4 | 1 | 22 | 41.82 |
CNN=C(C=CC=O)C1=CSN=C1 | CNN=C(C=CC=O)c1cnsc1 | false | CCCCC(CCC)C1CCCC1 | c1cnsc1 | 195.247 | 52.9147 | 0.8217 | 5 | 1 | 22 | 54.35 |
NC1C2=C(C=CS2)C2CC1(N)CO2 | NC1c2sccc2C2CC1(N)CO2 | false | CC1C2CCCC2C2CCC1(C)C2 | c1cc2c(s1)CC1COC2C1 | 196.275 | 51.4758 | 0.9204 | 4 | 2 | 25 | 61.27 |
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