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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1CN(O)S(=O)(=O)NCC2CC12 | NC1CN(O)S(=O)(=O)NCC2CC12 | true | CC1CC(C)C(C)(C)CCC2CC12 | O=S1(=O)NCCC2CC2CN1 | 207.255 | 44.9874 | -1.511 | 4 | 3 | 26 | 95.66 |
CCOS(=O)(=O)NC=CCC(N)=N | CCOS(=O)(=O)NC=CCC(=N)N | false | CCCC(C)(C)CCCCC(C)C | 207.255 | 49.3526 | -0.30293 | 4 | 3 | 26 | 105.27 | |
CC1=NNC2C3C1C3(O)CS2(=O)=O | CC1=NNC2C3C1C3(O)CS2(=O)=O | true | CC1CCC2C3C1C3(C)CC2(C)C | O=S1(=O)CC2C3C=NNC1C32 | 202.235 | 45.7493 | -1.3029 | 5 | 2 | 23 | 78.76 |
C#CC1CC2OC2C2=CSC=C2N1 | C#CC1CC2OC2c2cscc2N1 | false | CCC1CC2CCCC2C2CC2C1 | c1scc2c1NCCC1OC21 | 191.255 | 52.7937 | 2.0054 | 3 | 1 | 22 | 24.56 |
NCCC(=C)C1=CC(=NS1)C(N)=N | C=C(CCN)c1cc(C(=N)N)ns1 | false | CCCC(C)C1CCC(C(C)C)C1 | c1cnsc1 | 196.279 | 55.8355 | 0.78917 | 4 | 3 | 25 | 88.78 |
CC12NC3(C=C1)C(C=CS3(=O)=O)=C2 | CC12C=CC3(N1)C(=C2)C=CS3(=O)=O | false | CC12CCC3(C1)C(CCC3(C)C)C2 | O=S1(=O)C=CC2=CC3C=CC21N3 | 195.243 | 49.5545 | 0.4829 | 3 | 1 | 22 | 46.17 |
O=C1COC2=C(C=CS2)N1CC#N | N#CCN1C(=O)COc2sccc21 | false | CCCC1C(C)CCC2CCCC21 | O=C1COc2sccc2N1 | 194.215 | 47.78 | 0.99708 | 4 | 0 | 19 | 53.33 |
CCC=CC1=C(C=C)C(=CS1)C#N | C=Cc1c(C#N)csc1C=CCC | false | CCCCC1CCC(CC)C1CC | c1ccsc1 | 189.283 | 58.45 | 3.68598 | 2 | 0 | 24 | 23.79 |
CNS(=O)(=O)C1=C(C)OC=C(C)O1 | CNS(=O)(=O)C1=C(C)OC=C(C)O1 | true | CCC(C)(C)C1CC(C)CCC1C | C1=COC=CO1 | 205.235 | 46.6065 | 0.6327 | 4 | 1 | 24 | 64.63 |
NCC1NC2=CSC(=N)N2C11CC1 | N=c1scc2n1C1(CC1)C(CN)N2 | false | CCC1CC2CCC(C)C2C12CC2 | N=c1scc2n1C1(CC1)CN2 | 196.279 | 51.8368 | 0.27097 | 5 | 3 | 25 | 66.83 |
CCC1(ON=C2SN(N)N=C12)C#C | C#CC1(CC)ON=C2SN(N)N=C21 | false | CCC1(CC)CCC2CC(C)CC21 | C1ON=C2SNN=C12 | 196.235 | 51.4274 | 0.3056 | 6 | 1 | 21 | 63.21 |
ON=CC1C2CNC3=C(N=CS3)N12 | ON=CC1C2CNc3scnc3N12 | false | CCCC1C2CCC3CCCC3C12 | c1nc2c(s1)NCC1CN21 | 196.235 | 50.9372 | 0.5858 | 6 | 2 | 21 | 60.52 |
OC1COS(=O)(=O)C2=CC(=C)CC12 | C=C1C=C2C(C1)C(O)COS2(=O)=O | false | CC1CC2C(C)CCC(C)(C)C2C1 | C=C1C=C2C(CCOS2(=O)=O)C1 | 202.231 | 46.2086 | 0.1673 | 4 | 1 | 23 | 63.6 |
CON=CC(C#C)S(=O)(=O)CCO | C#CC(C=NOC)S(=O)(=O)CCO | false | CCCCC(CC)C(C)(C)CCC | 205.235 | 48.9946 | -0.9725 | 5 | 1 | 24 | 75.96 | |
CN=C(C)N(C(C)=C)S(=O)(=O)NN | C=C(C)N(C(C)=NC)S(=O)(=O)NN | false | CCC(C)C(C(C)C)C(C)(C)CC | 206.271 | 51.9289 | -0.4217 | 4 | 2 | 27 | 87.79 | |
CC(=CNO)C1=CSC(=C1)C1CN1 | CC(=CNO)c1csc(C2CN2)c1 | false | CCCC(C)C1CCC(C2CC2)C1 | c1csc(C2CN2)c1 | 196.275 | 53.6359 | 1.732 | 4 | 3 | 25 | 54.2 |
OC1=C(SN=N1)N(CC1CC1)C=O | O=CN(CC1CC1)c1snnc1O | false | CCC(CC1CC1)C1CCCC1C | c1nnsc1NCC1CC1 | 199.235 | 47.7078 | 0.6165 | 5 | 1 | 22 | 66.32 |
CCN(CCO)CCC1=CC=NS1 | CCN(CCO)CCc1ccns1 | false | CCCC(CC)CCC1CCCC1 | c1cnsc1 | 200.307 | 55.0178 | 0.9998 | 4 | 1 | 29 | 36.36 |
CS(=O)(=O)C(C1CC1)C1=CON=C1 | CS(=O)(=O)C(c1cnoc1)C1CC1 | false | CC(C)(C)C(C1CCCC1)C1CC1 | c1nocc1CC1CC1 | 201.247 | 46.8118 | 1.1703 | 4 | 0 | 24 | 60.17 |
C=C(C=O)C1NC2=C(SN=C12)C=O | C=C(C=O)C1Nc2c1nsc2C=O | false | CCC(C)C1CC2C(CC)CCC12 | c1snc2c1NC2 | 194.215 | 49.0692 | 1.1773 | 5 | 1 | 19 | 59.06 |
COC1C(C)N(OCS1(=O)=O)C=N | COC1C(C)N(C=N)OCS1(=O)=O | false | CCC1CCC(C)(C)C(CC)C1C | O=S1(=O)CCNOC1 | 208.239 | 45.7535 | -0.42603 | 5 | 1 | 25 | 79.69 |
CC(=C)C1=CSN=C1C1CN1N=C | C=NN1CC1c1nscc1C(=C)C | false | CCC1CC1C1CCCC1C(C)C | c1cc(C2CN2)ns1 | 193.275 | 55.818 | 2.1485 | 4 | 0 | 24 | 28.26 |
O=S1(=O)CCC1C1CNC1C1CC1 | O=S1(=O)CCC1C1CNC1C1CC1 | true | CC1(C)CCC1C1CCC1C1CC1 | O=S1(=O)CCC1C1CNC1C1CC1 | 201.291 | 50.1965 | 0.1715 | 3 | 1 | 28 | 46.17 |
CC=CC=CC12CC(CS1(=O)=O)O2 | CC=CC=CC12CC(CS1(=O)=O)O2 | true | CCCCCC12CC(CC1(C)C)C2 | O=S1(=O)CC2CC1O2 | 200.259 | 49.9618 | 1.0323 | 3 | 0 | 25 | 43.37 |
N=C1NCC2N1OCC1=C2N=CS1 | N=C1NCC2c3ncsc3CON12 | false | CC1CCC2C1CCC1CCCC12 | N=C1NCC2c3ncsc3CON12 | 196.235 | 47.2124 | 0.46937 | 4 | 2 | 21 | 61.24 |
OC1C=CC2=CSN=C2C(=C1)C#N | N#CC1=CC(O)C=Cc2csnc21 | false | CCC1CC(C)CCC2CCCC21 | C1=Cc2csnc2C=CC1 | 190.227 | 50.7448 | 1.43778 | 4 | 1 | 19 | 56.91 |
CC1NC2CC(C3CC1O3)S2(=O)=O | CC1NC2CC(C3CC1O3)S2(=O)=O | true | CC1CC2CC(C3CC1C3)C2(C)C | O=S1(=O)C2CC1C1CC(CN2)O1 | 203.263 | 46.9885 | -0.3512 | 4 | 1 | 26 | 55.4 |
C=C(C1=NC=NS1)C1=CNOC1=O | C=C(c1ncns1)c1c[nH]oc1=O | false | CC1CCCC1C(C)C1CCCC1 | C=C(c1ncns1)c1c[nH]oc1=O | 195.203 | 47.3737 | 0.8809 | 5 | 1 | 18 | 71.78 |
CC(OC1=C(SC=C1Cl)C=C)C=C | C=Cc1scc(Cl)c1OC(C)C=C | false | CCC(C)CC1C(C)CCC1CC | c1ccsc1 | 214.717 | 59.707 | 3.9978 | 2 | 0 | 24 | 9.23 |
NC1=NOCC(O)C(=C)NS1(=O)=O | C=C1NS(=O)(=O)C(N)=NOCC1O | false | CC1CCCC(C)C(C)(C)CC1C | C=C1CCON=CS(=O)(=O)N1 | 207.211 | 44.7767 | -1.9597 | 6 | 3 | 22 | 114.01 |
CC=C1NS(=O)(=O)C2COC12C=O | CC=C1NS(=O)(=O)C2COC12C=O | true | CCC1CC(C)(C)C2CCC12CC | C=C1NS(=O)(=O)C2COC12 | 203.219 | 44.3475 | -0.8403 | 4 | 1 | 22 | 72.47 |
COS(=O)(=O)C(C)C1(CN1C)C#N | COS(=O)(=O)C(C)C1(C#N)CN1C | false | CCC(C)(C)C(C)C1(CC)CC1C | C1CN1 | 204.251 | 46.3648 | -0.44112 | 5 | 0 | 25 | 70.17 |
CC1NC2=C(Cl)C(N)=NC(CO)=C12 | CC1Nc2c(Cl)c(N)nc(CO)c21 | false | CCC1CC(C)C(C)C2CC(C)C12 | c1cc2c(cn1)CN2 | 199.641 | 51.6199 | 1.296 | 4 | 3 | 23 | 71.17 |
CCN1C(CCS1(=O)=O)=NCC#C | C#CCN=C1CCS(=O)(=O)N1CC | false | CCCCC1CCC(C)(C)C1CC | N=C1CCS(=O)(=O)N1 | 200.263 | 51.9188 | 0.0735 | 3 | 0 | 25 | 49.74 |
O=S1(=O)CC2CC(CC(O1)C#C)N2 | C#CC1CC2CC(CS(=O)(=O)O1)N2 | false | CCC1CC2CC(C2)CC(C)(C)C1 | O=S1(=O)CC2CC(CCO1)N2 | 201.247 | 47.4385 | -0.5312 | 4 | 1 | 24 | 55.4 |
CCC=CC(C)C1CNCS1(=O)=O | CCC=CC(C)C1CNCS1(=O)=O | true | CCCCC(C)C1CCCC1(C)C | O=S1(=O)CCNC1 | 203.307 | 54.1725 | 0.9328 | 3 | 1 | 30 | 46.17 |
CCC1CCC1(C)NNS(C)(=O)=O | CCC1CCC1(C)NNS(C)(=O)=O | true | CCC1CCC1(C)CCC(C)(C)C | C1CCC1 | 206.311 | 52.5352 | 0.6189 | 3 | 2 | 31 | 58.2 |
O=C1CCC2(CN2)CONS1(=O)=O | O=C1CCC2(CN2)CONS1(=O)=O | true | CC1CCC2(CCCC1(C)C)CC2 | O=C1CCC2(CN2)CONS1(=O)=O | 206.223 | 42.9822 | -1.5002 | 5 | 2 | 23 | 94.41 |
COC12CC(O)(C1=O)S(=O)(=O)C=C2 | COC12C=CS(=O)(=O)C(O)(C1)C2=O | false | CCC12CCC(C)(C)C(C)(C1)C2C | O=C1C2C=CS(=O)(=O)C1C2 | 204.203 | 42.3736 | -1.0249 | 5 | 1 | 21 | 80.67 |
CC=CC(C)(NC1=NC=CS1)C#N | CC=CC(C)(C#N)Nc1nccs1 | false | CCCC(C)(CC)CC1CCCC1 | c1cscn1 | 193.275 | 54.5687 | 2.41338 | 4 | 1 | 24 | 48.71 |
OCC1=C(C2CN2)C2=C(O1)SC=C2 | OCc1oc2sccc2c1C1CN1 | false | CCC1CC2CCCC2C1C1CC1 | c1cc2c(C3CN3)coc2s1 | 195.243 | 50.7575 | 1.6309 | 4 | 2 | 22 | 55.31 |
CC(=C)CCOC1=NSC(=N)N1N | C=C(C)CCOc1nsc(=N)n1N | false | CC(C)CCCC1CCC(C)C1C | N=c1[nH]cns1 | 200.267 | 51.0351 | 0.48287 | 6 | 2 | 25 | 76.92 |
CC(CN(N)C(N)=S)C1CCCN1 | CC(CN(N)C(N)=S)C1CCCN1 | true | CC(C)C(C)CC(C)C1CCCC1 | C1CCNC1 | 202.327 | 57.8675 | -0.2062 | 3 | 3 | 31 | 67.31 |
CC(C)C1=C(SC(C)=C1)C#CC=C | C=CC#Cc1sc(C)cc1C(C)C | false | CCCCC1CC(C)CC1C(C)C | c1ccsc1 | 190.311 | 60.22 | 3.71742 | 1 | 0 | 27 | 0 |
C=C1C2COC(C3(CC3)C2)S1(=O)=O | C=C1C2COC(C3(CC3)C2)S1(=O)=O | true | CC1C2CCC(C3(CC3)C2)C1(C)C | C=C1C2COC(C3(CC3)C2)S1(=O)=O | 200.259 | 47.5738 | 1.0713 | 3 | 0 | 25 | 43.37 |
NN=CC1CCOC2=C(Cl)C=CN12 | NN=CC1CCOc2c(Cl)ccn21 | false | CCCC1CCCC2C(C)CCC12 | c1cc2n(c1)CCCO2 | 199.641 | 51.2704 | 1.4096 | 4 | 1 | 23 | 52.54 |
CC(C(=O)CO)C(=O)C1=CN=NS1 | CC(C(=O)CO)C(=O)c1cnns1 | false | CCC(C)C(C)C(C)C1CCCC1 | c1csnn1 | 200.219 | 45.4963 | -0.0817 | 6 | 1 | 21 | 80.15 |
CC1CC2N3C(=S)NCC23C1CO | CC1CC2N3C(=S)NCC23C1CO | true | CCC1C(C)CC2C3C(C)CCC123 | S=C1NCC23CCCC2N13 | 198.291 | 53.3155 | -0.0542 | 2 | 2 | 27 | 35.27 |
CNC1=C(C=CS1)N1NC=CC1=N | CNc1sccc1-n1[nH]ccc1=N | false | CCC1CCCC1C1CCCC1C | N=c1cc[nH]n1-c1ccsc1 | 194.263 | 53.3981 | 1.38807 | 4 | 3 | 23 | 56.6 |
CCC1=CC(=CS(O)(=O)=O)C=C1C | CCC1=CC(=CS(=O)(=O)O)C=C1C | false | CCC1CC(CC(C)(C)C)CC1C | C=C1C=CC=C1 | 200.259 | 51.7626 | 2.0544 | 2 | 1 | 25 | 54.37 |
CC=C1OC2=C(N=CS2)N(C)C1=O | CC=C1Oc2scnc2N(C)C1=O | false | CCC1CC2CCCC2C(C)C1C | C=C1Oc2scnc2NC1=O | 196.231 | 49.909 | 1.4021 | 4 | 0 | 21 | 42.43 |
CN1C(=N)CC2=C(CCN2)S1(=O)=O | CN1C(=N)CC2=C(CCN2)S1(=O)=O | true | CC1CC2CCCC2C(C)(C)C1C | N=C1CC2=C(CCN2)S(=O)(=O)N1 | 201.251 | 48.6722 | -0.16613 | 4 | 2 | 24 | 73.26 |
OCC(OCCC#C)C1=NSC=N1 | C#CCCOC(CO)c1ncsn1 | false | CCCCCC(CC)C1CCCC1 | c1ncsn1 | 198.247 | 49.1378 | 0.6114 | 5 | 1 | 23 | 55.24 |
CC(C)C1=C(N)SC=C1C(O)CO | CC(C)c1c(C(O)CO)csc1N | false | CCC(C)C1CCC(C)C1C(C)C | c1ccsc1 | 201.291 | 54.866 | 1.4794 | 4 | 3 | 28 | 66.48 |
CCCC1CC=CN(C1)C(=S)NC | CCCC1CC=CN(C(=S)NC)C1 | false | CCCC1CCCC(C(C)CC)C1 | C1=CNCCC1 | 198.335 | 60.5187 | 2.1264 | 1 | 1 | 31 | 15.27 |
COCC1(CC1C)NC(=S)N(C)O | COCC1(NC(=S)N(C)O)CC1C | false | CCCC1(CC(C)C(C)C)CC1C | C1CC1 | 204.295 | 53.6712 | 0.6069 | 3 | 2 | 29 | 44.73 |
NCC1=CSC=C1C=CCNC=N | N=CNCC=Cc1cscc1CN | false | CCCCCCC1CCCC1CC | c1ccsc1 | 195.291 | 58.0308 | 1.41667 | 3 | 3 | 26 | 61.9 |
CC1=CCC(O)C1C1COS1(=O)=O | CC1=CCC(O)C1C1COS1(=O)=O | true | CC1CCC(C)C1C1CCC1(C)C | O=S1(=O)OCC1C1C=CCC1 | 204.247 | 46.5306 | 0.0421 | 4 | 1 | 25 | 63.6 |
CC(C)(C1CN1)N1SC(C=C1)=NO | CC(C)(C1CN1)n1ccc(=NO)s1 | false | CCC1CCC(C(C)(C)C2CC2)C1 | N=c1ccn(CC2CN2)s1 | 199.279 | 50.7712 | 0.5464 | 5 | 2 | 26 | 59.46 |
CN1C2C=NN=C(C)C2=CS1(=O)=O | CC1=NN=CC2C1=CS(=O)(=O)N2C | false | CC1CCCC2C1CC(C)(C)C2C | O=S1(=O)C=C2C=NN=CC2N1 | 199.235 | 50.1548 | -0.0256 | 4 | 0 | 22 | 62.1 |
O=S1(=O)C2=CC3CC11CNC3C1C2 | O=S1(=O)C2=CC3CC14CNC3C4C2 | false | CC1(C)C2CC3CC14CCC3C4C2 | O=S1(=O)C2=CC3CC14CNC3C4C2 | 197.259 | 47.7385 | 0.0491 | 3 | 1 | 24 | 46.17 |
CC1=C(Cl)C=C(O)C(C)=C(Cl)C1=N | Cc1c(O)cc(Cl)c(C)c(=N)c1Cl | false | CC1CC(C)C(C)C(C)C(C)C1C | N=c1cccccc1 | 218.083 | 53.4555 | 2.79531 | 2 | 2 | 22 | 44.08 |
OCC12CCC(=O)CC(N1)S2(=O)=O | O=C1CCC2(CO)NC(C1)S2(=O)=O | false | CCC12CCC(C)CC(C1)C2(C)C | O=C1CCC2NC(C1)S2(=O)=O | 205.235 | 44.5183 | -1.2279 | 5 | 2 | 24 | 83.47 |
N=C1NC2(CC2OS1(=O)=O)C1CC1 | N=C1NC2(C3CC3)CC2OS1(=O)=O | false | CC1CC2(C3CC3)CC2CC1(C)C | N=C1NC2(C3CC3)CC2OS1(=O)=O | 202.235 | 44.7272 | -0.20813 | 4 | 2 | 23 | 79.25 |
CN1C=C(Cl)C(C=CC(C)(C)N)=N1 | Cn1cc(Cl)c(C=CC(C)(C)N)n1 | false | CC1CC(C)C(CCC(C)(C)C)C1 | c1cn[nH]c1 | 199.685 | 55.5184 | 1.824 | 3 | 1 | 27 | 43.84 |
O=C1CNN=C2NC=C(S2)C2CN12 | O=C1CNN=C2NC=C(S2)C2CN12 | true | CC1CCCC2CCC(C2)C2CC12 | O=C1CNN=C2NC=C(S2)C2CN12 | 196.235 | 49.7484 | -0.7508 | 5 | 2 | 21 | 56.5 |
CC1(C)CN(C2CC2)C(=S)N1N=C | C=NN1C(=S)N(C2CC2)CC1(C)C | false | CCC1C(C)C(C2CC2)CC1(C)C | S=C1NCCN1C1CC1 | 197.307 | 57.793 | 1.4455 | 2 | 0 | 28 | 18.84 |
ClC1=C2NSC1=NOC(=O)CC=C2 | O=C1CC=CC2=C(Cl)C(=NO1)SN2 | false | CC1CCCC2CCC(CC1)C2C | O=C1CC=CC2=CC(=NO1)SN2 | 216.649 | 50.8897 | 1.5048 | 5 | 1 | 18 | 50.69 |
CC(O)C1ON=CS(=O)(=O)NC1C | CC(O)C1ON=CS(=O)(=O)NC1C | true | CC(C)C1CCCC(C)(C)CC1C | O=S1(=O)C=NOCCN1 | 208.239 | 46.5633 | -0.9828 | 5 | 2 | 25 | 87.99 |
CON=C1SC=CN1OCC(C)N | CON=c1sccn1OCC(C)N | false | CCCC1CCCC1CCC(C)C | N=c1[nH]ccs1 | 203.267 | 49.9774 | -0.2125 | 6 | 1 | 26 | 61.77 |
NC12CC(C1)NC(=S)NNCC2=C | C=C1CNNC(=S)NC2CC1(N)C2 | false | CC1CCCC(C)C2(C)CC(C1)C2 | C=C1CNNC(=S)NC2CC1C2 | 198.295 | 55.9525 | -0.6152 | 3 | 4 | 27 | 62.11 |
CC12CNN(C1CO2)C(=S)NN=C | C=NNC(=S)N1NCC2(C)OCC12 | false | CCCC(C)C1CCC2(C)CCC12 | C1OC2CNNC12 | 200.267 | 53.2694 | -0.5458 | 4 | 2 | 25 | 48.89 |
CCN=CN(C)C1=NC(C)=C(C)S1 | CCN=CN(C)c1nc(C)c(C)s1 | false | CCCCC(C)C1CC(C)C(C)C1 | c1cscn1 | 197.307 | 59.024 | 2.24434 | 3 | 0 | 28 | 28.49 |
O=C1CC2C3C(=O)CS(=O)(=O)C23N1 | O=C1CC2C3C(=O)CS(=O)(=O)C23N1 | true | CC1CC2C3C(C)CC(C)(C)C23C1 | O=C1CC2C3C(=O)CS(=O)(=O)C23N1 | 201.203 | 41.2645 | -1.5539 | 4 | 1 | 20 | 80.31 |
CCNC=NC1=CSC(COC)=C1 | CCNC=Nc1csc(COC)c1 | false | CCCCCC1CCC(CCC)C1 | c1ccsc1 | 198.291 | 56.8607 | 2.1638 | 3 | 1 | 27 | 33.62 |
CC12CCC(CC1)C=CS(=O)(=O)O2 | CC12CCC(C=CS(=O)(=O)O1)CC2 | false | CC1(C)CCC2CCC(C)(CC2)C1 | O=S1(=O)C=CC2CCC(CC2)O1 | 202.275 | 49.5078 | 1.809 | 3 | 0 | 27 | 43.37 |
CN1CC2=C(C1)C(O)S(=O)(=O)C2O | CN1CC2=C(C1)C(O)S(=O)(=O)C2O | true | CC1CC2C(C1)C(C)C(C)(C)C2C | O=S1(=O)CC2=C(CNC2)C1 | 205.235 | 45.4564 | -1.7064 | 5 | 2 | 24 | 77.84 |
CC1=CN=C(N1)N1SC(=O)C(C)=N1 | Cc1cnc(-n2nc(C)c(=O)s2)[nH]1 | false | CC1CCC(C2CC(C)C(C)C2)C1 | O=c1cnn(-c2ncc[nH]2)s1 | 196.235 | 49.3307 | 0.63394 | 5 | 1 | 21 | 63.57 |
COCCCNC1=NN(C)C(=O)S1 | COCCCNc1nn(C)c(=O)s1 | false | CCCCCCC1CC(C)C(C)C1 | O=c1[nH]ncs1 | 203.267 | 52.3377 | 0.2902 | 6 | 1 | 26 | 56.15 |
OCS(=O)(=O)ON=CC=CC1CC1 | O=S(=O)(CO)ON=CC=CC1CC1 | false | CCC(C)(C)CCCCCC1CC1 | C1CC1 | 205.235 | 47.4466 | 0.2346 | 5 | 1 | 24 | 75.96 |
OC(CNC1=NC=C(S1)C=C)C#C | C#CC(O)CNc1ncc(C=C)s1 | false | CCC(C)CCC1CCC(CC)C1 | c1cscn1 | 194.259 | 55.5345 | 1.1921 | 4 | 2 | 23 | 45.15 |
OC1=CC(OC=NOC2CC2)=NS1 | Oc1cc(OC=NOC2CC2)ns1 | false | CC1CCC(CCCCC2CC2)C1 | C(=NOC1CC1)Oc1ccsn1 | 200.219 | 47.0058 | 1.3498 | 6 | 1 | 21 | 63.94 |
CC(=C)C(=C)C1=CN=C(CCN)S1 | C=C(C)C(=C)c1cnc(CCN)s1 | false | CCCC1CCC(C(C)C(C)C)C1 | c1cscn1 | 194.303 | 58.7204 | 2.2336 | 3 | 1 | 27 | 38.91 |
COC1=NC(=O)OC(C(C)=C)=C1Cl | C=C(C)c1oc(=O)nc(OC)c1Cl | false | CCC1CC(C)CC(C(C)C)C1C | O=c1nccco1 | 201.609 | 49.043 | 1.7299 | 4 | 0 | 21 | 52.33 |
CC1C2CC3=C(NC=C3Cl)N2C1=O | CC1C(=O)N2c3[nH]cc(Cl)c3CC12 | false | CC1CCC2C1CC1C(C)C(C)C12 | O=C1CC2Cc3cc[nH]c3N12 | 196.637 | 49.9447 | 1.5755 | 1 | 1 | 22 | 36.1 |
O=C1C23CC2(NS1(=O)=O)C1CC1O3 | O=C1C23CC2(NS1(=O)=O)C1CC1O3 | true | CC1C(C)(C)CC23CC12CC1CC13 | O=C1C23CC2(NS1(=O)=O)C1CC1O3 | 201.203 | 40.1215 | -1.254 | 4 | 1 | 20 | 72.47 |
CC1=NSC(=C1)C1(O)C2CCOC12 | Cc1cc(C2(O)C3CCOC32)sn1 | false | CC1CCC(C2(C)C3CCCC32)C1 | c1cc(C2C3CCOC32)sn1 | 197.259 | 48.5948 | 1.05782 | 4 | 1 | 24 | 42.35 |
CC12CN1N=C1N(SC=C1Cl)C=C2 | CC12C=CN3SC=C(Cl)C3=NN1C2 | false | CC1CCC2CCC3(C)CC3CC12 | C1=CC2=NN3CC3C=CN2S1 | 213.693 | 55.052 | 1.9455 | 4 | 0 | 21 | 18.61 |
O=S1(=O)NCC2CC1OC21CCC1 | O=S1(=O)NCC2CC1OC21CCC1 | true | CC1(C)CCC2CC1CC21CCC1 | O=S1(=O)NCC2CC1OC21CCC1 | 203.263 | 46.4845 | 0.2047 | 3 | 1 | 26 | 55.4 |
O=C1SC2=C(S1)N1C=CC=CC1=N2 | O=c1sc2nc3ccccn3c2s1 | false | CC1CC2CC3CCCCC3C2C1 | O=c1sc2nc3ccccn3c2s1 | 208.267 | 54.722 | 1.9707 | 5 | 0 | 17 | 34.37 |
CNC(=O)C1=CSN=C1OC=CC | CC=COc1nscc1C(=O)NC | false | CCCCC1CCCC1C(C)CC | c1cnsc1 | 198.247 | 50.9462 | 1.4151 | 4 | 1 | 23 | 51.22 |
COS(=O)(=O)C(O)C(O)(C#C)C#C | C#CC(O)(C#C)C(O)S(=O)(=O)OC | false | CCC(C)(C)C(C)C(C)(CC)CC | 204.203 | 44.5514 | -1.7215 | 5 | 2 | 21 | 83.83 | |
NC1CC(CNC=O)C2=C1N=NS2 | NC1CC(CNC=O)c2snnc21 | false | CCCCC1CC(C)C2CCCC12 | C1Cc2nnsc2C1 | 198.251 | 48.2621 | -0.2288 | 5 | 2 | 23 | 80.9 |
CN(C)N=C1OC2=C(S1)C=CC2=O | CN(C)N=c1oc2c(s1)C=CC2=O | false | CC(C)CC1CC2CCC(C)C2C1 | N=c1oc2c(s1)C=CC2=O | 196.231 | 49.1995 | 0.9279 | 5 | 0 | 21 | 45.81 |
COC12OC(=CC1C2C)S(O)(=O)=O | COC12OC(S(=O)(=O)O)=CC1C2C | false | CCC12CC(C(C)(C)C)CC1C2C | C1=CC2CC2O1 | 206.219 | 43.1106 | 0.3544 | 4 | 1 | 23 | 72.83 |
COC1=NSC2=C1C1CC(N2)C1O | COc1nsc2c1C1CC(N2)C1O | false | CCC1CCC2CC3CC(C3C)C12 | c1nsc2c1C1CC(C1)N2 | 198.247 | 49.4415 | 0.794 | 5 | 2 | 23 | 54.38 |
CC1(C)C=CC2C=CCN2S1(=O)=O | CC1(C)C=CC2C=CCN2S1(=O)=O | true | CC1(C)CCC2CCCC2C1(C)C | O=S1(=O)CC=CC2C=CCN21 | 199.275 | 51.7728 | 0.905 | 2 | 0 | 26 | 37.38 |
O=C1ON=CC1N1C=NCS1(=O)=O | O=C1ON=CC1N1C=NCS1(=O)=O | true | CC1CCCC1C1CCCC1(C)C | O=C1ON=CC1N1C=NCS1(=O)=O | 203.179 | 42.4898 | -1.4712 | 6 | 0 | 18 | 88.4 |
CC1=NSC2=C1CC=C2CCC#N | Cc1nsc2c1CC=C2CCC#N | false | CCCCC1CCC2C(C)CCC12 | C1=Cc2sncc2C1 | 190.271 | 53.379 | 2.6948 | 3 | 0 | 23 | 36.68 |
CC1CC(C)(C)OS(=O)(=O)C=C1N | CC1CC(C)(C)OS(=O)(=O)C=C1N | true | CC1CC(C)(C)CC(C)(C)CC1C | O=S1(=O)C=CCCCO1 | 205.279 | 50.1352 | 0.9513 | 4 | 1 | 28 | 69.39 |
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