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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
COCOC1=C(SC(=N)N1C)C=C | C=Cc1sc(=N)n(C)c1OCOC | false | CCCCC1C(CC)CC(C)C1C | N=c1[nH]ccs1 | 200.263 | 51.7397 | 1.19177 | 5 | 1 | 25 | 47.24 |
CC1C2CC2(ON1C(=S)NO)C#N | CC1C2CC2(C#N)ON1C(=S)NO | false | CCC(C)C1CC2(CC)CC2C1C | C1NOC2CC12 | 199.235 | 46.3572 | 0.16808 | 4 | 2 | 22 | 68.52 |
OC1C2CCC3C(CC23)OS1(=O)=O | O=S1(=O)OC2CC3C2CCC3C1O | false | CC1C2CCC3C(CC32)CC1(C)C | O=S1(=O)CC2CCC3C(CC23)O1 | 204.247 | 44.1206 | 0.0795 | 4 | 1 | 25 | 63.6 |
C=NN=CC1(CO1)C1=CNC(=O)S1 | C=NN=CC1(c2c[nH]c(=O)s2)CO1 | false | CCCCC1(C2CCC(C)C2)CC1 | O=c1[nH]cc(C2CO2)s1 | 197.219 | 50.6107 | 0.3483 | 5 | 1 | 20 | 70.11 |
COCCC(N)C(C)C1=NN=CS1 | COCCC(N)C(C)c1nncs1 | false | CCCCC(C)C(C)C1CCCC1 | c1nncs1 | 201.295 | 52.7924 | 1.0054 | 5 | 1 | 28 | 61.03 |
CC1(CC2NC2S1(=O)=O)NCCO | CC1(NCCO)CC2NC2S1(=O)=O | false | CCCCC1(C)CC2CC2C1(C)C | O=S1(=O)CCC2NC21 | 206.267 | 47.742 | -1.5991 | 5 | 3 | 27 | 88.34 |
CCC(=O)C1=C(N)C(=O)NS1(=O)=O | CCC(=O)C1=C(N)C(=O)NS1(=O)=O | true | CCC(C)C1C(C)C(C)CC1(C)C | O=C1C=CS(=O)(=O)N1 | 204.207 | 43.5739 | -1.4046 | 5 | 2 | 21 | 106.33 |
COC1=CC2=CS(=O)(=O)NC2(C)C1 | COC1=CC2=CS(=O)(=O)NC2(C)C1 | true | CCC1CC2CC(C)(C)CC2(C)C1 | O=S1(=O)C=C2C=CCC2N1 | 201.247 | 48.2525 | 0.496 | 3 | 1 | 24 | 55.4 |
CS(=O)(=O)C12CC1CC(C2)=CC#C | C#CC=C1CC2CC2(S(C)(=O)=O)C1 | false | CCCC1CC2CC2(C(C)(C)C)C1 | C=C1CC2CC2C1 | 196.271 | 51.8318 | 1.1431 | 2 | 0 | 25 | 34.14 |
CCCNN=CN1C(=O)SN=C1C | CCCNN=Cn1c(C)nsc1=O | false | CCCCCCC1C(C)CCC1C | O=c1[nH]cns1 | 200.267 | 53.2947 | 0.40422 | 6 | 1 | 25 | 59.28 |
NC1=NSC(C(=O)CO)=C1CCO | Nc1nsc(C(=O)CO)c1CCO | false | CCCC1C(C)CCC1C(C)CC | c1cnsc1 | 202.235 | 48.7325 | -0.5649 | 6 | 3 | 23 | 96.44 |
COC12CC1OC=C2S(=O)(=O)C=C | C=CS(=O)(=O)C1=COC2CC12OC | false | CCC(C)(C)C1CCC2CC21CC | C1=CC2CC2O1 | 202.231 | 46.4298 | 0.5738 | 4 | 0 | 23 | 52.6 |
CCC1=C2C=C(NO)C(=O)C2=CS1 | CCc1scc2c1C=C(NO)C2=O | false | CCC1CC2C(CC)CCC2C1C | O=C1C=Cc2cscc21 | 195.243 | 50.9267 | 1.8265 | 4 | 2 | 22 | 49.33 |
CCN1C=CC2(CNN=C2)NC1=S | CCN1C=CC2(C=NNC2)NC1=S | false | CCC1CCC2(CCCC2)CC1C | S=C1NC=CC2(C=NNC2)N1 | 196.279 | 56.4794 | 0.0379 | 3 | 2 | 25 | 39.66 |
O=S1(=O)CC2OC=CC2(CN1)C#C | C#CC12C=COC1CS(=O)(=O)NC2 | false | CCC12CCCC1CC(C)(C)CC2 | O=S1(=O)CC2OC=CC2CN1 | 199.231 | 47.0685 | -0.5485 | 3 | 1 | 22 | 55.4 |
C=C1C2NCC11CNN=C1S2(=O)=O | C=C1C2NCC13CNN=C3S2(=O)=O | false | CC1C2CCC13CCCC3C2(C)C | C=C1C2NCC13CNN=C3S2(=O)=O | 199.235 | 47.7212 | -1.1966 | 5 | 2 | 22 | 70.56 |
CCC1=CC(=C(C)C1)C1=NC=CS1 | CCC1=CC(c2nccs2)=C(C)C1 | false | CCC1CC(C)C(C2CCCC2)C1 | C1=CC(c2nccs2)=CC1 | 191.299 | 57.699 | 3.6567 | 2 | 0 | 26 | 12.89 |
O=C1C2OC3CC2C1C1=C3N=CS1 | O=C1C2OC3CC2C1c1scnc13 | false | CC1C2CC3CC2C1C1CCCC31 | O=C1C2OC3CC2C1c1scnc13 | 193.227 | 45.583 | 1.2692 | 4 | 0 | 20 | 39.19 |
ClC1=CN(CC#C)C2=C1ONC2=O | C#CCn1cc(Cl)c2o[nH]c(=O)c21 | false | CCCC1CC(C)C2CCC(C)C12 | O=c1[nH]oc2cc[nH]c12 | 196.593 | 48.6677 | 1.2092 | 3 | 1 | 18 | 50.93 |
CC(CON(C)C(N)=S)N1CCC1 | CC(CON(C)C(N)=S)N1CCC1 | true | CC(C)C(C)CCC(C)C1CCC1 | C1CNC1 | 203.311 | 56.1524 | 0.1876 | 3 | 1 | 30 | 41.73 |
CN1C2CCOC3=C(SC(C)=N3)C12 | Cc1nc2c(s1)C1C(CCO2)N1C | false | CC1CC2CCCC3C(C)C3C2C1 | c1nc2c(s1)C1NC1CCO2 | 196.275 | 51.255 | 1.58912 | 4 | 0 | 25 | 25.13 |
CC(C=NO)=CS(=O)(=O)C(O)C#C | C#CC(O)S(=O)(=O)C=C(C)C=NO | false | CCCC(C)CC(C)(C)C(C)CC | 203.219 | 47.7951 | -0.2834 | 5 | 2 | 22 | 86.96 | |
NCC1C=CCC(=C1)C1=NSN=N1 | NCC1C=CCC(c2nnsn2)=C1 | false | CCC1CCCC(C2CCCC2)C1 | C1=CCC(c2nnsn2)=CC1 | 194.263 | 51.9824 | 0.8513 | 5 | 1 | 23 | 64.69 |
CC12CC(C1)C=CC1=CSC(O2)=C1 | CC12CC(C=Cc3csc(c3)O1)C2 | false | CC12CC3CCC(CCC(C1)C2)C3 | C1=CC2CC(C2)Oc2cc1cs2 | 192.283 | 55.11 | 3.3224 | 2 | 0 | 25 | 9.23 |
O=CC1C2CC3NS(=O)(=O)CN2C13 | O=CC1C2CC3NS(=O)(=O)CN2C31 | false | CCC1C2CC3CC(C)(C)CC2C31 | O=S1(=O)CN2C3CC(N1)C2C3 | 202.235 | 44.2965 | -1.4829 | 4 | 1 | 23 | 66.48 |
CN(OCC1=NC(C)=C(N)S1)C=N | Cc1nc(CON(C)C=N)sc1N | false | CCC(C)CCC1CC(C)C(C)C1 | c1cscn1 | 200.267 | 52.5991 | 1.00419 | 5 | 2 | 25 | 75.23 |
CNC(COC1=C(Cl)C=CO1)C#N | CNC(C#N)COc1occc1Cl | false | CCC(CC)CCC1CCCC1C | c1ccoc1 | 200.625 | 47.6737 | 1.42338 | 4 | 1 | 22 | 58.19 |
COC1(C)CC(C(=C)C=C)S1(=O)=O | C=CC(=C)C1CC(C)(OC)S1(=O)=O | false | CCC(C)C1CC(C)(CC)C1(C)C | O=S1(=O)CCC1 | 202.275 | 52.0758 | 1.2783 | 3 | 0 | 27 | 43.37 |
CC1=NC2=C(S1)C(O)C(C=C)=CO2 | C=CC1=COc2nc(C)sc2C1O | false | CCC1CCC2CC(C)CC2C1C | C1=COc2ncsc2C1 | 195.243 | 50.7188 | 1.94722 | 4 | 1 | 22 | 42.35 |
C=CC1(NCCS1(=O)=O)C(=C)C#C | C#CC(=C)C1(C=C)NCCS1(=O)=O | false | CCC(C)C1(CC)CCCC1(C)C | O=S1(=O)CCNC1 | 197.259 | 52.6905 | 0.0761 | 3 | 1 | 24 | 46.17 |
CC1ON=C2N(C=CC=C2Cl)C1=C | C=C1C(C)ON=C2C(Cl)=CC=CN12 | false | CC1CCC2C(C)CCCC2C1C | C=C1CON=C2C=CC=CN12 | 196.637 | 52.037 | 2.1843 | 3 | 0 | 22 | 24.83 |
CC1OC2C(CCS2(=O)=O)C11CO1 | CC1OC2C(CCS2(=O)=O)C12CO2 | false | CC1CC2C(CCC2(C)C)C12CC2 | O=S1(=O)CCC2C1OCC21CO1 | 204.247 | 44.9118 | -0.0651 | 4 | 0 | 25 | 55.9 |
OS(=O)(=O)C12CNC3C1C1CN1C23 | O=S(=O)(O)C12CNC3C1C1CN1C32 | false | CC(C)(C)C12CCC3C1C1CC1C32 | C1NC2C3C1C2N1CC31 | 202.235 | 43.8423 | -1.719 | 4 | 2 | 23 | 69.41 |
CC1=CC(=O)CC1C(O)S(C)(=O)=O | CC1=CC(=O)CC1C(O)S(C)(=O)=O | true | CC1CC(C)C(C(C)C(C)(C)C)C1 | O=C1C=CCC1 | 204.247 | 47.7216 | -0.1153 | 4 | 1 | 25 | 71.44 |
CC1=C(C#N)C(O)CC2=CSC=C12 | CC1=C(C#N)C(O)Cc2cscc21 | false | CCC1C(C)CC2CCCC2C1C | C1=Cc2cscc2CC1 | 191.255 | 52.2368 | 1.96218 | 3 | 1 | 22 | 44.02 |
CC1=CCC(=O)NS(=O)(=O)C1(C)N | CC1=CCC(=O)NS(=O)(=O)C1(C)N | true | CC1CCC(C)C(C)(C)C(C)(C)C1 | O=C1CC=CCS(=O)(=O)N1 | 204.251 | 48.0289 | -0.5427 | 4 | 2 | 25 | 89.26 |
COC(=C(C)C#C)S(=O)(=O)NC=N | C#CC(C)=C(OC)S(=O)(=O)NC=N | false | CCCC(C)(C)C(CC)C(C)CC | 202.235 | 49.3812 | 0.02397 | 4 | 2 | 23 | 79.25 | |
CC1(N)CCC=C2NC(=S)NC2C1 | CC1(N)CCC=C2NC(=S)NC2C1 | true | CC1CC2CCCC(C)(C)CC2C1 | S=C1NC2=CCCCCC2N1 | 197.307 | 57.1838 | 0.6179 | 2 | 3 | 28 | 50.08 |
CC1(C2OC2C2=NSN=C12)N1CC1 | CC1(N2CC2)c2nsnc2C2OC21 | false | CC1(C2CC2)C2CCCC2C2CC21 | C1CN1C1c2nsnc2C2OC21 | 195.247 | 46.448 | 0.5224 | 5 | 0 | 22 | 41.32 |
NC1=NC2=C(S1)C(O)C(O2)=CC#N | N#CC=C1Oc2nc(N)sc2C1O | false | CCCC1CC2CC(C)CC2C1C | C=C1Cc2scnc2O1 | 195.203 | 45.8102 | 0.55858 | 6 | 2 | 18 | 92.16 |
CC#CC1(C=CC2CC12)S(C)(=O)=O | CC#CC1(S(C)(=O)=O)C=CC2CC21 | false | CCCC1(C(C)(C)C)CCC2CC21 | C1=CC2CC2C1 | 196.271 | 51.7618 | 0.999 | 2 | 0 | 25 | 34.14 |
CN=C1ON=CC(=C)CN1C(N)=S | C=C1C=NOC(=NC)N(C(N)=S)C1 | false | CCC1CCCC(C)CC1C(C)C | C=C1C=NOC(=N)NC1 | 198.251 | 55.5674 | 0.09 | 4 | 1 | 23 | 63.21 |
CC1CC2CNC(=N)N2C(=S)N1C | CC1CC2CNC(=N)N2C(=S)N1C | true | CC1CC2CCC(C)C2C(C)C1C | N=C1NCC2CCNC(=S)N12 | 198.295 | 55.7964 | 0.20387 | 2 | 2 | 27 | 42.36 |
CC1(O)C2C3CC(CN2S1(=O)=O)N3 | CC1(O)C2C3CC(CN2S1(=O)=O)N3 | true | CC1(C)C2CC3CC(C3)C2C1(C)C | O=S1(=O)CC2C3CC(CN21)N3 | 204.251 | 45.3663 | -1.547 | 4 | 2 | 25 | 69.64 |
COC(=C(C)C)C1=C(N)SC=C1O | COC(=C(C)C)c1c(O)csc1N | false | CCC(C(C)C)C1C(C)CCC1C | c1ccsc1 | 199.275 | 55.6732 | 2.4332 | 4 | 2 | 26 | 55.48 |
CNCC=CN(C)S(=O)(=O)C=CC | CC=CS(=O)(=O)N(C)C=CCNC | false | CCCCCC(C)C(C)(C)CCC | 204.295 | 54.5635 | 0.5147 | 3 | 1 | 29 | 49.41 | |
CC1C(CC=O)C2C=NNC(=S)N12 | CC1C(CC=O)C2C=NNC(=S)N12 | true | CCCC1C(C)C2C(C)CCCC12 | S=C1NN=CC2CCN12 | 197.263 | 53.4857 | 0.1382 | 3 | 1 | 24 | 44.7 |
OCC1(CC(C1)C1CO1)S(O)(=O)=O | O=S(=O)(O)C1(CO)CC(C2CO2)C1 | false | CCC1(C(C)(C)C)CC(C2CC2)C1 | C1CC(C2CO2)C1 | 208.235 | 43.8294 | -0.5859 | 4 | 2 | 25 | 87.13 |
NC=C(C#N)C1(NCS1(=O)=O)C#C | C#CC1(C(C#N)=CN)NCS1(=O)=O | false | CCC(CC)C1(CC)CCC1(C)C | O=S1(=O)CNC1 | 197.219 | 46.3699 | -1.34242 | 5 | 2 | 20 | 95.98 |
CCC1C2=C(CN(O)C1=O)N=CS2 | CCC1C(=O)N(O)Cc2ncsc21 | false | CCC1C(C)C(C)CC2CCCC21 | O=C1Cc2scnc2CN1 | 198.247 | 47.4825 | 1.3681 | 4 | 1 | 23 | 53.43 |
COCC1=NC(C(C)N)=C(CO)S1 | COCc1nc(C(C)N)c(CO)s1 | false | CCCC1CC(CC)C(C(C)C)C1 | c1cscn1 | 202.279 | 51.3522 | 0.8015 | 5 | 2 | 27 | 68.37 |
CNC=CS(=O)(=O)C(CC=O)OC | CNC=CS(=O)(=O)C(CC=O)OC | true | CCCCC(C)(C)C(CC)CCC | 207.251 | 48.5975 | -0.3467 | 5 | 1 | 26 | 72.47 | |
CN1CC1C12NC1C(=O)NS2(=O)=O | CN1CC1C12NC1C(=O)NS2(=O)=O | true | CC1CC1C12CC1C(C)CC2(C)C | O=C1NS(=O)(=O)C2(C3CN3)NC12 | 203.223 | 43.1352 | -2.5719 | 5 | 2 | 22 | 88.19 |
CNC1C2CC2(O)C(C)=CS1(=O)=O | CNC1C2CC2(O)C(C)=CS1(=O)=O | true | CCC1C2CC2(C)C(C)CC1(C)C | O=S1(=O)C=CC2CC2C1 | 203.263 | 48.5813 | -0.3849 | 4 | 2 | 26 | 66.4 |
CN1CC1C(CO)OCS(N)(=O)=O | CN1CC1C(CO)OCS(N)(=O)=O | true | CCC(CCC(C)(C)C)C1CC1C | C1CN1 | 210.255 | 46.351 | -2.0761 | 5 | 2 | 27 | 92.63 |
COC=CC1C(C#C)C2=CSC=C12 | C#CC1c2cscc2C1C=COC | false | CCCCC1C(CC)C2CCCC12 | c1scc2c1CC2 | 190.267 | 54.783 | 2.7222 | 2 | 0 | 23 | 9.23 |
CN1CS(=O)(=O)C2ON=C(C#N)C12 | CN1CS(=O)(=O)C2ON=C(C#N)C21 | false | CCC1CCC2C1C(C)CC2(C)C | O=S1(=O)CNC2C=NOC21 | 201.207 | 43.2588 | -1.09142 | 6 | 0 | 20 | 82.76 |
CC1CNC2=C(CN)C(Cl)=C(C)N12 | Cc1c(Cl)c(CN)c2n1C(C)CN2 | false | CCC1C(C)C(C)C2C(C)CCC12 | c1cc2n(c1)CCN2 | 199.685 | 55.2711 | 1.89512 | 3 | 2 | 27 | 42.98 |
CCC(O)C(CNS(C)(=O)=O)C=O | CCC(O)C(C=O)CNS(C)(=O)=O | false | CCC(C)C(CC)CCC(C)(C)C | 209.267 | 48.6983 | -0.8784 | 4 | 2 | 28 | 83.47 | |
CN(CCC#N)C1=CC(NO)=NS1 | CN(CCC#N)c1cc(NO)ns1 | false | CCCCC(C)C1CCC(CC)C1 | c1cnsc1 | 198.251 | 51.0232 | 1.29408 | 6 | 2 | 23 | 72.18 |
CCCC1=NSC=C1N1CCC1=O | CCCc1nscc1N1CCC1=O | false | CCCC1CCCC1C1CCC1C | O=C1CCN1c1cnsc1 | 196.275 | 53.079 | 1.8323 | 3 | 0 | 25 | 33.2 |
OCCC(C=O)S(=O)(=O)NCC=C | C=CCNS(=O)(=O)C(C=O)CCO | false | CCCCC(C)(C)C(CC)CCC | 207.251 | 48.6743 | -0.9583 | 4 | 2 | 26 | 83.47 | |
CC(=O)CC1(COC1)NNC(N)=S | CC(=O)CC1(NNC(N)=S)COC1 | false | CC(C)CCC1(CC(C)C)CCC1 | C1COC1 | 203.267 | 51.9048 | -0.9277 | 4 | 3 | 26 | 76.38 |
CC=CC(O)C1=NNC(=O)S1(=O)=O | CC=CC(O)C1=NNC(=O)S1(=O)=O | true | CCCC(C)C1CCC(C)C1(C)C | O=C1NN=CS1(=O)=O | 204.207 | 45.7073 | -0.6251 | 5 | 2 | 21 | 95.83 |
CC(O)(CC1=NSN=N1)C(N)C=C | C=CC(N)C(C)(O)Cc1nnsn1 | false | CCC(C)C(C)(C)CC1CCCC1 | c1nnsn1 | 200.267 | 50.2042 | -0.2601 | 6 | 2 | 25 | 84.92 |
OCC1NN=CC2OCC2S1(=O)=O | O=S1(=O)C(CO)NN=CC2OCC21 | false | CCC1CCCC2CCC2C1(C)C | O=S1(=O)CNN=CC2OCC21 | 206.223 | 44.9493 | -1.924 | 6 | 2 | 23 | 87.99 |
O=S1(=O)NN2CC2(C=C1)C1CCC1 | O=S1(=O)C=CC2(C3CCC3)CN2N1 | false | CC1(C)CCC2(C3CCC3)CC2C1 | O=S1(=O)C=CC2(C3CCC3)CN2N1 | 200.263 | 47.9735 | 0.2026 | 3 | 1 | 25 | 49.18 |
NC1=C(N=NS1)C1=CC2CC(C1)O2 | Nc1snnc1C1=CC2CC(C1)O2 | false | CC1CCCC1C1CC2CC(C2)C1 | C1=C(c2csnn2)CC2CC1O2 | 195.247 | 50.1934 | 1.0649 | 5 | 1 | 22 | 61.03 |
CC1CS(=O)(=O)NOC1C1COC1 | CC1CS(=O)(=O)NOC1C1COC1 | true | CC1CC(C)(C)CCC1C1CCC1 | O=S1(=O)CCC(C2COC2)ON1 | 207.251 | 45.2685 | -0.4979 | 4 | 1 | 26 | 64.63 |
NS(=O)(=O)C(=C)C1=C(Cl)C(O)=CN1 | C=C(c1[nH]cc(O)c1Cl)S(N)(=O)=O | false | CC1CCC(C(C)C(C)(C)C)C1C | c1cc[nH]c1 | 222.653 | 49.6087 | 0.6329 | 3 | 3 | 20 | 96.18 |
ON=C1CC2NN=COC1S2(=O)=O | O=S1(=O)C2CC(=NO)C1OC=NN2 | false | CCC1CC2CCCCC1C2(C)C | N=C1CC2NN=COC1S2(=O)=O | 205.195 | 43.047 | -1.1496 | 7 | 2 | 20 | 100.35 |
CNCC1CC2(O1)C=COS2(=O)=O | CNCC1CC2(C=COS2(=O)=O)O1 | false | CCCC1CC2(CCCC2(C)C)C1 | O=S1(=O)OC=CC12CCO2 | 205.235 | 45.2925 | -0.4353 | 5 | 1 | 24 | 64.63 |
CC1=C2C=C(C)C(NC2=CS1)C#C | C#CC1Nc2csc(C)c2C=C1C | false | CCC1CC2CCC(C)C2CC1C | C1=Cc2cscc2NC1 | 189.283 | 58.9507 | 2.88712 | 2 | 1 | 24 | 12.03 |
CN1OC23CC2(C(N)CC3)S1(=O)=O | CN1OC23CCC(N)C2(C3)S1(=O)=O | false | CC1CC23CCC(C)C2(C3)C1(C)C | O=S1(=O)NOC23CCCC21C3 | 204.251 | 45.0562 | -0.8044 | 4 | 1 | 25 | 72.63 |
CC1CS(=O)(=O)N(N)C=C1NC=O | CC1CS(=O)(=O)N(N)C=C1NC=O | true | CCCC1CC(C)C(C)(C)CC1C | O=S1(=O)CCC=CN1 | 205.239 | 46.2599 | -1.271 | 4 | 2 | 24 | 92.5 |
CC1(C)C2(CCOC2S1(=O)=O)C=C | C=CC12CCOC1S(=O)(=O)C2(C)C | false | CCC12CCCC1C(C)(C)C2(C)C | O=S1(=O)CC2CCOC21 | 202.275 | 49.9858 | 1.1122 | 3 | 0 | 27 | 43.37 |
COC1(CC2OC(C1)S2(=O)=O)C=O | COC1(C=O)CC2OC(C1)S2(=O)=O | false | CCC1(CC)CC2CC(C1)C2(C)C | O=S1(=O)C2CCCC1O2 | 206.219 | 42.6188 | -0.5385 | 5 | 0 | 23 | 69.67 |
CC1(CN1C1CC1O)C1=CN=NS1 | CC1(c2cnns2)CN1C1CC1O | false | CC1CC1C1CC1(C)C1CCCC1 | c1nnsc1C1CN1C1CC1 | 197.263 | 48.3788 | 0.2021 | 5 | 1 | 24 | 49.02 |
C(N=C1SNC=C1)C1CC2CC2N1 | c1cc(=NCC2CC3CC3N2)s[nH]1 | false | C1CCC(CCC2CC3CC3C2)C1 | c1cc(=NCC2CC3CC3N2)s[nH]1 | 195.291 | 52.5354 | 0.7273 | 3 | 2 | 26 | 40.18 |
CCC(N)CC1=C(OC)C(C)=NS1 | CCC(N)Cc1snc(C)c1OC | false | CCC(C)CC1CCC(C)C1CC | c1cnsc1 | 200.307 | 55.3734 | 1.73992 | 4 | 1 | 29 | 48.14 |
CN(C(C)=CC(O)=O)C1=NC=CS1 | CC(=CC(=O)O)N(C)c1nccs1 | false | CC(C)CC(C)C(C)C1CCCC1 | c1cscn1 | 198.247 | 51.9098 | 1.5677 | 4 | 1 | 23 | 53.43 |
CC(CS(N)(=O)=O)C1NCC1CO | CC(CS(N)(=O)=O)C1NCC1CO | true | CCC1CCC1C(C)CC(C)(C)C | C1CNC1 | 208.283 | 49.5047 | -1.5087 | 4 | 3 | 29 | 92.42 |
N=C1N(C=O)C2=C(NC=C2)S1(=O)=O | N=C1N(C=O)c2cc[nH]c2S1(=O)=O | false | CCC1C2CCCC2C(C)(C)C1C | N=C1Nc2cc[nH]c2S1(=O)=O | 199.191 | 44.2482 | -0.30043 | 4 | 2 | 18 | 94.09 |
CN(C(N)=S)C1(CCC1)C#CC=C | C=CC#CC1(N(C)C(N)=S)CCC1 | false | CCCCC1(C(C)C(C)C)CCC1 | C1CCC1 | 194.303 | 59.1034 | 1.2739 | 1 | 1 | 27 | 29.26 |
CCN(N=CC=O)C(=S)NC1CC1 | CCN(N=CC=O)C(=S)NC1CC1 | true | CCCCC(CC)C(C)CC1CC1 | C1CC1 | 199.279 | 55.6917 | 0.5299 | 3 | 1 | 26 | 44.7 |
CC=C(C=NN)N1OCCS1(=O)=O | CC=C(C=NN)N1OCCS1(=O)=O | true | CCCC(CC)C1CCCC1(C)C | O=S1(=O)CCON1 | 205.239 | 48.0142 | -0.5883 | 5 | 1 | 24 | 84.99 |
NCC=CC(N)CN1C=NSC1=O | NCC=CC(N)Cn1cnsc1=O | false | CCCCC(C)CC1CCCC1C | O=c1[nH]cns1 | 200.267 | 52.5438 | -0.853 | 6 | 2 | 25 | 86.93 |
OCC12NS(=O)(=O)OC1CNN=C2 | O=S1(=O)NC2(CO)C=NNCC2O1 | false | CCC12CCCCC1CC(C)(C)C2 | O=S1(=O)NC2C=NNCC2O1 | 207.211 | 43.24 | -2.4603 | 6 | 3 | 22 | 100.02 |
NN(C=O)C1=CSC(C=NN=C)=C1 | C=NN=Cc1cc(N(N)C=O)cs1 | false | CCCCC1CCC(C(C)CC)C1 | c1ccsc1 | 196.235 | 54.1924 | 0.6191 | 5 | 1 | 21 | 71.05 |
ON=CC=C(CC1=CC=CS1)C=O | O=CC(=CC=NO)Cc1cccs1 | false | CCCCC(CC)CC1CCCC1 | c1ccsc1 | 195.243 | 52.4485 | 1.8759 | 4 | 1 | 22 | 49.66 |
OC1(CCC=CNC(=S)NC1)C=O | O=CC1(O)CCC=CNC(=S)NC1 | false | CCC1(C)CCCCCC(C)CC1 | S=C1NC=CCCCCN1 | 200.263 | 53.1242 | -0.312 | 3 | 3 | 25 | 61.36 |
CC1(C)NCCN2SC(C=C12)=NN | CC1(C)NCCn2sc(=NN)cc21 | false | CCC1CC2CCCC(C)(C)C2C1 | N=c1cc2n(s1)CCNC2 | 198.295 | 53.0881 | 0.1623 | 5 | 2 | 27 | 55.34 |
C=CC(=O)C1CCC2=C(N1)SC=N2 | C=CC(=O)C1CCc2ncsc2N1 | false | CCC(C)C1CCC2CCCC2C1 | c1nc2c(s1)NCCC2 | 194.259 | 53.0497 | 1.6249 | 4 | 1 | 23 | 41.99 |
COCOCC(C)OC1=CN=CS1 | COCOCC(C)Oc1cncs1 | false | CCCCCC(C)CC1CCCC1 | c1cscn1 | 203.263 | 50.032 | 1.5309 | 5 | 0 | 26 | 40.58 |
NC(=S)N1CCCC(C1)C(=N)NO | N=C(NO)C1CCCN(C(N)=S)C1 | false | CCC(C)C1CCCC(C(C)C)C1 | C1CCNCC1 | 202.283 | 53.7313 | -0.10193 | 3 | 4 | 27 | 85.37 |
O=CNNC1=NC=C(S1)C(=O)C#C | C#CC(=O)c1cnc(NNC=O)s1 | false | CCCCC1CCC(C(C)CC)C1 | c1cscn1 | 195.203 | 48.0999 | 0.0319 | 5 | 2 | 18 | 71.09 |
CS(=O)(=O)C1(CC2CC1C=C2)C#N | CS(=O)(=O)C1(C#N)CC2C=CC1C2 | false | CCC1(C(C)(C)C)CC2CCC1C2 | C1=CC2CCC1C2 | 197.259 | 48.5418 | 0.88938 | 3 | 0 | 24 | 57.93 |
CNCC(C=C)N1N=C(N)SC1=O | C=CC(CNC)n1nc(N)sc1=O | false | CCCC(CC)C1CC(C)CC1C | O=c1[nH]ncs1 | 200.267 | 53.9471 | -0.1665 | 6 | 2 | 25 | 72.94 |
CC(C#C)(C1CC1)C1CN1C(N)=S | C#CC(C)(C1CC1)C1CN1C(N)=S | false | CCC(C)(C1CC1)C1CC1C(C)C | C1CC1CC1CN1 | 194.303 | 56.9434 | 0.9637 | 1 | 1 | 27 | 29.03 |
CC=NN=C1CC2=C(CO1)SC=N2 | CC=NN=C1Cc2ncsc2CO1 | false | CCCCC1CCC2CCCC2C1 | N=C1Cc2ncsc2CO1 | 195.247 | 52.208 | 1.62 | 5 | 0 | 22 | 46.84 |
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