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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1NC1C(C)=CC1=C(Cl)C=NN1 | CC(=Cc1[nH]ncc1Cl)C1NC1C | false | CC1CCCC1CC(C)C1CC1C | C(=CC1CN1)c1ccn[nH]1 | 197.669 | 53.6344 | 1.8267 | 2 | 2 | 25 | 50.62 |
O=S1(=O)C2OCCC2=CC11COC1 | O=S1(=O)C2OCCC2=CC12COC2 | false | CC1(C)C2CCCC2CC12CCC2 | O=S1(=O)C2OCCC2=CC12COC2 | 202.231 | 44.9098 | -0.1434 | 4 | 0 | 23 | 52.6 |
CC(C)(C=CS(=O)(=O)N1CC1)C#C | C#CC(C)(C)C=CS(=O)(=O)N1CC1 | false | CCC(C)(C)CCC(C)(C)C1CC1 | C1CN1 | 199.275 | 52.2468 | 0.8049 | 2 | 0 | 26 | 37.15 |
COS(=O)(=O)C(C)OC1COC1C | COS(=O)(=O)C(C)OC1COC1C | true | CCC(C)(C)C(C)CC1CCC1C | C1COC1 | 210.251 | 45.6778 | 0.1125 | 5 | 0 | 27 | 61.83 |
CC1=C2N=C(SC2=CN1N)C(N)=O | Cc1c2nc(C(N)=O)sc2cn1N | false | CC(C)C1CC2CC(C)C(C)C2C1 | c1nc2c[nH]cc2s1 | 196.235 | 51.0153 | 0.21892 | 5 | 2 | 21 | 86.93 |
NC1=C(CCC2CC2C#N)SN=N1 | N#CC1CC1CCc1snnc1N | false | CCC1CC1CCC1CCCC1C | c1nnsc1CCC1CC1 | 194.263 | 49.8524 | 1.21258 | 5 | 1 | 23 | 75.59 |
NC1=NSC2=C1C(=NO2)C(=C)C=O | C=C(C=O)c1noc2snc(N)c12 | false | CCC(C)C1CCC2CCC(C)C21 | c1noc2sncc12 | 195.203 | 49.1914 | 1.0786 | 6 | 1 | 18 | 82.01 |
O=C1CS(=O)(=O)NCC2C(C#C)C12 | C#CC1C2CNS(=O)(=O)CC(=O)C12 | false | CCC1C2CCC(C)(C)CC(C)C12 | O=C1CS(=O)(=O)NCC2CC12 | 199.231 | 46.0995 | -1.0161 | 3 | 1 | 22 | 63.24 |
OCC1=C2CC(=N)N(O)CC2=CS1 | N=C1Cc2c(csc2CO)CN1O | false | CCC1CCC2CC(C)C(C)CC12 | N=C1Cc2cscc2CN1 | 198.247 | 49.002 | 0.96497 | 4 | 3 | 23 | 67.55 |
OC1CC1(NC1=CC=C(O)S1)C=O | O=CC1(Nc2ccc(O)s2)CC1O | false | CCC1(CC2CCC(C)C2)CC1C | c1csc(NC2CC2)c1 | 199.231 | 49.0253 | 0.5679 | 5 | 3 | 22 | 69.56 |
CC#CC1NC(C=C)C1S(O)(=O)=O | C=CC1NC(C#CC)C1S(=O)(=O)O | false | CCCC1CC(CC)C1C(C)(C)C | C1CNC1 | 201.247 | 49.6953 | -0.2075 | 3 | 2 | 24 | 66.4 |
CC#CCC(O)C1=C(Cl)C(N)=NN1 | CC#CCC(O)c1[nH]nc(N)c1Cl | false | CCCCC(C)C1CCC(C)C1C | c1cn[nH]c1 | 199.641 | 51.0369 | 1.0921 | 3 | 3 | 23 | 74.93 |
CC1CC23CC2(CC=CO3)S1(=O)=O | CC1CC23CC2(CC=CO3)S1(=O)=O | true | CC1CC23CCCCC2(C3)C1(C)C | O=S1(=O)CCC23CC21CC=CO3 | 200.259 | 47.9198 | 1.0087 | 3 | 0 | 25 | 43.37 |
COC=C1NC(=O)CNS(=O)(=O)N1 | COC=C1NC(=O)CNS(=O)(=O)N1 | true | CCCC1CC(C)CCC(C)(C)C1 | C=C1NC(=O)CNS(=O)(=O)N1 | 207.211 | 43.2929 | -2.0145 | 4 | 3 | 22 | 96.53 |
N=C1NCC2NC2C2N1CS2(=O)=O | N=C1NCC2NC2C2N1CS2(=O)=O | true | CC1CCC2CC2C2C1CC2(C)C | N=C1NCC2NC2C2N1CS2(=O)=O | 202.239 | 45.8549 | -2.12123 | 4 | 3 | 23 | 95.2 |
CC=C1CC(C=C1)C(N)S(O)(=O)=O | CC=C1C=CC(C(N)S(=O)(=O)O)C1 | false | CCC1CCC(C(C)C(C)(C)C)C1 | C=C1C=CCC1 | 203.263 | 50.528 | 0.6814 | 3 | 2 | 26 | 80.39 |
O=S1(=O)C=CC2C1C=CNS2(=O)=O | O=S1(=O)C=CC2C1C=CNS2(=O)=O | true | CC1(C)CCCC2C1CCC2(C)C | O=S1(=O)C=CC2C1C=CNS2(=O)=O | 221.259 | 46.8313 | -0.8876 | 4 | 1 | 20 | 80.31 |
CC(=C)CC1=C(C)C=C(S1)C=NN | C=C(C)Cc1sc(C=NN)cc1C | false | CCCC1CC(C)C(CC(C)C)C1 | c1ccsc1 | 194.303 | 59.3554 | 2.46772 | 3 | 1 | 27 | 38.38 |
CCC(=C)C1NC2=C(SN=C2)C1O | C=C(CC)C1Nc2cnsc2C1O | false | CCC(C)C1CC2CCCC2C1C | c1nsc2c1NCC2 | 196.275 | 53.9155 | 1.9368 | 4 | 2 | 25 | 45.15 |
N=C1NC2=C(S1)C=C(S2)C1CCN1 | N=c1[nH]c2sc(C3CCN3)cc2s1 | false | CC1CC2CC(C3CCC3)CC2C1 | N=c1[nH]c2sc(C3CCN3)cc2s1 | 211.315 | 55.2681 | 1.80477 | 4 | 3 | 22 | 51.67 |
CCC(O)C(=C)C1=NSC(C=O)=C1 | C=C(c1cc(C=O)sn1)C(O)CC | false | CCC1CCC(C(C)C(C)CC)C1 | c1cnsc1 | 197.259 | 52.8333 | 1.7397 | 4 | 1 | 24 | 50.19 |
CCC(CO)C1CN(N=C1)C(N)=S | CCC(CO)C1C=NN(C(N)=S)C1 | false | CCC(CC)C1CCC(C(C)C)C1 | C1=NNCC1 | 201.295 | 56.3402 | 0.1661 | 3 | 2 | 28 | 61.85 |
CC=CC1=CSC2=C1C(C)N1CC21 | CC=Cc1csc2c1C(C)N1CC21 | false | CCCC1CCC2C3CC3C(C)C12 | c1cc2c(s1)C1CN1C2 | 191.299 | 56.889 | 3.2125 | 2 | 0 | 26 | 3.01 |
NN=CC1=CSN(CC2CO2)C1=N | N=c1c(C=NN)csn1CC1CO1 | false | CCCC1CCC(CC2CC2)C1C | N=c1ccsn1CC1CO1 | 198.251 | 49.6851 | -0.27953 | 6 | 2 | 23 | 79.69 |
ONC(=N)OC1=C(C=C(O)S1)C#C | C#Cc1cc(O)sc1OC(=N)NO | false | CCC(C)CC1CC(C)CC1CC | c1ccsc1 | 198.203 | 47.1957 | 0.72737 | 5 | 4 | 19 | 85.57 |
CC(C=C)C(C(O)CN)S(O)(=O)=O | C=CC(C)C(C(O)CN)S(=O)(=O)O | false | CCC(C)C(C(C)CC)C(C)(C)C | 209.267 | 49.7588 | -0.6155 | 4 | 3 | 28 | 100.62 | |
CC1CC(CN2SC(C=N2)=NN)C1 | CC1CC(Cn2ncc(=NN)s2)C1 | false | CCC1CCC(CC2CC(C)C2)C1 | N=c1cnn(CC2CCC2)s1 | 198.295 | 51.7424 | 0.7651 | 5 | 1 | 27 | 56.2 |
CC(=C)C1C2OC3C1C2OS3(=O)=O | C=C(C)C1C2OC3C1C2OS3(=O)=O | false | CC(C)C1C2CC3C1C2CC3(C)C | O=S1(=O)OC2C3CC2C1O3 | 202.231 | 44.2478 | 0.262 | 4 | 0 | 23 | 52.6 |
C=CC=C1OC2=C(NC1=N)C=NS2 | C=CC=C1Oc2sncc2NC1=N | false | CCCC1CC2CCCC2CC1C | C=C1Oc2sncc2NC1=N | 193.231 | 52.3714 | 1.99457 | 4 | 2 | 20 | 58 |
O=CC(=O)C1CCC2NC2S1(=O)=O | O=CC(=O)C1CCC2NC2S1(=O)=O | true | CCC(C)C1CCC2CC2C1(C)C | O=S1(=O)CCCC2NC21 | 203.219 | 43.7245 | -1.3705 | 5 | 1 | 22 | 90.22 |
CN(C)S(=O)(=O)C1NC1(C)CC#N | CN(C)S(=O)(=O)C1NC1(C)CC#N | true | CCCC1(C)CC1C(C)(C)C(C)C | C1CN1 | 203.267 | 48.1655 | -0.52052 | 4 | 1 | 26 | 83.11 |
CCS(=O)(=O)N(O)C(=N)C1(C)CO1 | CCS(=O)(=O)N(O)C(=N)C1(C)CO1 | true | CCC(C)(C)C(C)C(C)C1(C)CC1 | C1CO1 | 208.239 | 45.17 | -0.20653 | 5 | 2 | 25 | 93.99 |
C=C1OC=CC1CN=C1NSN=N1 | C=C1OC=CC1CN=c1nns[nH]1 | false | CC1CCCC1CCC1CCCC1 | C=C1OC=CC1CN=c1nns[nH]1 | 196.235 | 47.5447 | 0.4407 | 5 | 1 | 21 | 63.16 |
CC(O)S(=O)(=O)C(=O)C1CC1(C)C | CC(O)S(=O)(=O)C(=O)C1CC1(C)C | true | CC(C)C(C)(C)C(C)C1CC1(C)C | C1CC1 | 206.263 | 47.4956 | 0.3122 | 4 | 1 | 27 | 71.44 |
NC1=C2CON(C=NN=C)C2=CS1 | C=NN=CN1OCc2c1csc2N | false | CCCCC1CCC2C(C)CCC12 | c1scc2c1CON2 | 196.235 | 54.0404 | 1.2258 | 5 | 1 | 21 | 63.21 |
CNC1(CO)C(=C)COCS1(=O)=O | C=C1COCS(=O)(=O)C1(CO)NC | false | CCC1(CC)C(C)CCCC1(C)C | C=C1COCS(=O)(=O)C1 | 207.251 | 47.7553 | -1.1469 | 5 | 2 | 26 | 75.63 |
CNC(=S)N1CC(CO1)C(=O)C#N | CNC(=S)N1CC(C(=O)C#N)CO1 | false | CCC(C)C1CCC(C(C)CC)C1 | C1CNOC1 | 199.235 | 48.4257 | -0.55322 | 4 | 1 | 22 | 65.36 |
NC12CC(C1)C(O)S(=O)(=O)OC2=C | C=C1OS(=O)(=O)C(O)C2CC1(N)C2 | false | CC1C2CC(C)(C2)C(C)CC1(C)C | C=C1OS(=O)(=O)CC2CC1C2 | 205.235 | 44.794 | -0.714 | 5 | 2 | 24 | 89.62 |
OC12CC1S(=O)(=O)OC(CC=C)C2 | C=CCC1CC2(O)CC2S(=O)(=O)O1 | false | CCCC1CC(C)(C)C2CC2(C)C1 | O=S1(=O)OCCC2CC21 | 204.247 | 46.5786 | 0.1846 | 4 | 1 | 25 | 63.6 |
O=CCN1CCN=C1C1=NC=CS1 | O=CCN1CCN=C1c1nccs1 | false | CCCC1CCCC1C1CCCC1 | c1csc(C2=NCCN2)n1 | 195.247 | 51.155 | 0.4042 | 5 | 0 | 22 | 45.56 |
OCC=C1CC(O)C2=CC(Cl)=CN12 | OCC=C1CC(O)c2cc(Cl)cn21 | false | CCCC1CC(C)C2CC(C)CC12 | C=C1CCc2cccn21 | 199.637 | 50.3776 | 1.4118 | 3 | 2 | 23 | 45.39 |
OC=C1CON=CN2C(=O)SC=C12 | O=c1scc2n1C=NOCC2=CO | false | CCC1CCCCC2C(C)CCC12 | C=C1CON=Cn2c1csc2=O | 198.203 | 49.0268 | 0.6303 | 6 | 1 | 19 | 63.82 |
ClC1=COC(=C1)N(CCC=C)C=O | C=CCCN(C=O)c1cc(Cl)co1 | false | CCCCC(CC)C1CCC(C)C1 | c1ccoc1 | 199.637 | 51.942 | 2.4719 | 2 | 0 | 23 | 33.45 |
NS(=O)(=O)NCCOCC1CNC1 | NS(=O)(=O)NCCOCC1CNC1 | true | CC(C)(C)CCCCCC1CCC1 | C1CNC1 | 209.271 | 48.2886 | -1.9845 | 4 | 3 | 28 | 93.45 |
COC1=NS(=O)(=O)C(C=C)=CC1=C | C=CC1=CC(=C)C(OC)=NS1(=O)=O | false | CCC1CC(C)(C)C(CC)CC1C | C=C1C=CS(=O)(=O)N=C1 | 199.231 | 50.7838 | 1.0008 | 3 | 0 | 22 | 55.73 |
CC1=C2C=CCC2C(NC(N)=S)=C1 | CC1=C2C=CCC2C(NC(N)=S)=C1 | true | CC(C)CC1CC(C)C2CCCC12 | C1=CC2CC=CC2=C1 | 192.287 | 57.9511 | 1.6097 | 1 | 2 | 25 | 38.05 |
CC12CS(=O)(=O)N1N=CC1CC2N1 | CC12CS(=O)(=O)N1N=CC1CC2N1 | true | CC1(C)CC2(C)C3CC(CCC12)C3 | O=S1(=O)CC2C3CC(C=NN21)N3 | 201.251 | 47.8515 | -0.8796 | 4 | 1 | 24 | 61.77 |
OC1C(=C)S(=O)(=O)CC11CC(=O)N1 | C=C1C(O)C2(CC(=O)N2)CS1(=O)=O | false | CC1CC2(C1)CC(C)(C)C(C)C2C | C=C1CC2(CC(=O)N2)CS1(=O)=O | 203.219 | 44.4243 | -1.4519 | 4 | 2 | 22 | 83.47 |
COC1=NC(=CO1)C1=CC(N)=CS1 | COc1nc(-c2cc(N)cs2)co1 | false | CCC1CCC(C2CCC(C)C2)C1 | c1csc(-c2cocn2)c1 | 196.231 | 50.7804 | 1.9939 | 5 | 1 | 21 | 61.28 |
CCC1=NN=C(S1)C1CC2CC2N1 | CCc1nnc(C2CC3CC3N2)s1 | false | CCC1CCC(C2CC3CC3C2)C1 | c1nnc(C2CC3CC3N2)s1 | 195.291 | 51.6757 | 1.5234 | 4 | 1 | 26 | 37.81 |
NC(=O)NOC1CC1C1=NC=CS1 | NC(=O)NOC1CC1c1nccs1 | false | CC(C)CCC1CC1C1CCCC1 | c1csc(C2CC2)n1 | 199.235 | 47.0641 | 0.5989 | 4 | 2 | 22 | 77.24 |
CC(OC=O)=CC(=O)CNC(N)=S | CC(=CC(=O)CNC(N)=S)OC=O | false | CCCC(C)CC(C)CCC(C)C | 202.235 | 50.7011 | -0.5345 | 4 | 2 | 23 | 81.42 | |
CC12CC1C=C(C2=C)C1=CN=NS1 | C=C1C(c2cnns2)=CC2CC12C | false | CC1C(C2CCCC2)CC2CC21C | C=C1C(c2cnns2)=CC2CC12 | 190.271 | 53.24 | 2.5175 | 3 | 0 | 23 | 25.78 |
CN(N(C=N)C1CCC=C1)C(N)=S | CN(C(N)=S)N(C=N)C1C=CCC1 | false | CCC(C1CCCC1)C(C)C(C)C | C1=CCCC1 | 198.295 | 57.3331 | 0.70447 | 2 | 2 | 27 | 56.35 |
OCS(=O)(=O)C1C=CCC=C1C=C | C=CC1=CCC=CC1S(=O)(=O)CO | false | CCC1CCCCC1C(C)(C)CC | C1=CCC=CC1 | 200.259 | 51.8306 | 0.7919 | 3 | 1 | 25 | 54.37 |
CC1NC(NCC#C)=NOS1(=O)=O | C#CCNC1=NOS(=O)(=O)C(C)N1 | false | CCCCC1CCC(C)(C)C(C)C1 | O=S1(=O)CNC=NO1 | 203.223 | 46.8732 | -1.2242 | 6 | 2 | 22 | 79.79 |
CC1=C(Cl)C2=C(O1)C1COC1CO2 | Cc1oc2c(c1Cl)OCC1OCC21 | false | CC1CC2C3CCC3CCC2C1C | c1cc2c(o1)C1COC1CO2 | 200.621 | 46.431 | 2.11622 | 3 | 0 | 22 | 31.6 |
CN1C=C(Cl)C(CC(CN)C#C)=N1 | C#CC(CN)Cc1nn(C)cc1Cl | false | CCC(CC)CC1CC(C)CC1C | c1cn[nH]c1 | 197.669 | 53.2994 | 0.8241 | 3 | 1 | 25 | 43.84 |
CC1ONC(=S)N(OC1C=C)C=O | C=CC1ON(C=O)C(=S)NOC1C | false | CCC1CC(CC)C(C)CCC1C | S=C1NOCCON1 | 202.235 | 49.2537 | 0.1392 | 4 | 1 | 23 | 50.8 |
C=C1CN=C2SNC(=N)N2CCO1 | C=C1CN=C2SNC(=N)N2CCO1 | true | CC1CCCC2C(C)CCC2CC1 | C=C1CN=C2SNC(=N)N2CCO1 | 198.251 | 52.5534 | 0.37447 | 4 | 2 | 23 | 60.71 |
CC1OC=C(C1O)C1=C(C)SN=C1 | Cc1sncc1C1=COC(C)C1O | false | CC1CCC(C2CCCC2C)C1C | C1=C(c2cnsc2)CCO1 | 197.259 | 51.3818 | 1.57202 | 4 | 1 | 24 | 42.35 |
CC1CCCN(N1)S(=O)(=O)C=NO | CC1CCCN(S(=O)(=O)C=NO)N1 | false | CCCC(C)(C)C1CCCC(C)C1 | C1CCNNC1 | 207.255 | 47.736 | -0.2774 | 5 | 2 | 26 | 82 |
C=CC1CNN2C(=S)NOCC2=C1 | C=CC1C=C2CONC(=S)N2NC1 | false | CCC1CCC2C(C)CCCC2C1 | S=C1NOCC2=CCCNN12 | 197.263 | 53.2974 | 0.3124 | 3 | 2 | 24 | 36.53 |
CC1NC2(C#C)C(=O)OC1S2(=O)=O | C#CC12NC(C)C(OC1=O)S2(=O)=O | false | CCC12CC(C)C(CC1C)C2(C)C | O=C1OC2CNC1S2(=O)=O | 201.203 | 42.9615 | -1.3947 | 5 | 1 | 20 | 72.47 |
CN=CN=CN1CC2(CC2)NC1=S | CN=CN=CN1CC2(CC2)NC1=S | true | CCCCCC1CC2(CC2)CC1C | S=C1NCC2(CC2)N1 | 196.279 | 57.3127 | 0.3955 | 2 | 1 | 25 | 39.99 |
NCC1=CC(C=C)=C2SC(N)=NN12 | C=Cc1cc(CN)n2nc(N)sc12 | false | CCC1CC(CC)C2CC(C)CC12 | c1cc2scnn2c1 | 194.263 | 55.4638 | 1.0797 | 5 | 2 | 23 | 69.34 |
CC=C(OC1=CSC=N1)C1CC1N | CC=C(Oc1cscn1)C1CC1N | false | CCC(CC1CCCC1)C1CC1C | C=C(Oc1cscn1)C1CC1 | 196.275 | 52.5814 | 1.7729 | 4 | 1 | 25 | 48.14 |
CC1N=CN(C)C(=O)S(=O)(=O)C1C | CC1N=CN(C)C(=O)S(=O)(=O)C1C | true | CC1CCC(C)C(C)C(C)(C)C1C | O=C1NC=NCCS1(=O)=O | 204.251 | 49.4948 | 0.2719 | 4 | 0 | 25 | 66.81 |
CNC(=O)NC1=CSC=C1C1CO1 | CNC(=O)Nc1cscc1C1CO1 | false | CCC(C)CC1CCCC1C1CC1 | c1cc(C2CO2)cs1 | 198.247 | 51.0904 | 1.5707 | 3 | 2 | 23 | 53.66 |
CC(=O)C1=CN2SN=C(N)C2=C1Cl | CC(=O)c1cn2snc(N)c2c1Cl | false | CC(C)C1CC2CCC(C)C2C1C | c1cc2cnsn2c1 | 215.665 | 52.4959 | 1.834 | 5 | 1 | 19 | 60.39 |
NC1=CN2NC(=O)SC2=C1C1CO1 | Nc1cn2[nH]c(=O)sc2c1C1CO1 | false | CC1CC2CC(C)C(C3CC3)C2C1 | O=c1[nH]n2ccc(C3CO3)c2s1 | 197.219 | 49.0001 | 0.3426 | 5 | 2 | 20 | 75.82 |
C=C1CC(=C)C(O1)S(=O)(=O)NC=O | C=C1CC(=C)C(S(=O)(=O)NC=O)O1 | false | CCCC(C)(C)C1CC(C)CC1C | C=C1COC(=C)C1 | 203.219 | 45.8895 | -0.1215 | 4 | 1 | 22 | 72.47 |
COC1C(CC1=O)C1=CC(Cl)=CO1 | COC1C(=O)CC1c1cc(Cl)co1 | false | CCC1C(C)CC1C1CCC(C)C1 | O=C1CC(c2ccco2)C1 | 200.621 | 46.88 | 2.0044 | 3 | 0 | 22 | 39.44 |
OCC12CC3C(C(O)S1(=O)=O)N3C2 | O=S1(=O)C(O)C2C3CC1(CO)CN32 | false | CCC12CC3C(C1)C3C(C)C2(C)C | O=S1(=O)CC2C3CC1CN32 | 205.235 | 43.6424 | -2.0792 | 5 | 2 | 24 | 77.61 |
CN=C1SNC2=C1N1CC1CC2=O | CN=c1s[nH]c2c1N1CC1CC2=O | false | CCC1CCC2C(C)CC3CC3C12 | N=c1s[nH]c2c1N1CC1CC2=O | 195.247 | 50.2382 | 0.3817 | 4 | 1 | 22 | 48.23 |
ON1C2CC2C2(CC2NC1=S)C=C | C=CC12CC1NC(=S)N(O)C1CC12 | false | CCC12CC1CC(C)C(C)C1CC12 | S=C1NC2CC2C2CC2N1 | 196.275 | 52.2892 | 0.8989 | 2 | 2 | 25 | 35.5 |
CCC(=C)C(=C)C(C#C)S(C)(=O)=O | C#CC(C(=C)C(=C)CC)S(C)(=O)=O | false | CCC(C)C(C)C(CC)C(C)(C)C | 198.287 | 56.0358 | 1.5552 | 2 | 0 | 27 | 34.14 | |
CN1C=C(CC2(C)CNC2)SC1=O | Cn1cc(CC2(C)CNC2)sc1=O | false | CC1CC(CC2(C)CCC2)CC1C | O=c1[nH]cc(CC2CNC2)s1 | 198.291 | 54.2407 | 0.5988 | 4 | 1 | 27 | 34.03 |
OCC1=C2C3CNCC3N2C=C1Cl | OCc1c(Cl)cn2c1C1CNCC12 | false | CCC1C(C)CC2C3CCCC3C12 | c1cc2n(c1)C1CNCC21 | 198.653 | 50.0125 | 0.8753 | 3 | 2 | 24 | 37.19 |
CC(NN=C)S(=O)(=O)CNCC#N | C=NNC(C)S(=O)(=O)CNCC#N | false | CCCCCC(C)(C)C(C)CCC | 204.255 | 49.5492 | -0.97692 | 6 | 2 | 25 | 94.35 | |
CC1CC2NC2S(=O)(=O)C1(O)C=C | C=CC1(O)C(C)CC2NC2S1(=O)=O | false | CCC1(C)C(C)CC2CC2C1(C)C | O=S1(=O)CCCC2NC21 | 203.263 | 48.5593 | -0.3865 | 4 | 2 | 26 | 76.31 |
CC(C)N(N)C(=S)N1CC(C)C1=O | CC1CN(C(=S)N(N)C(C)C)C1=O | false | CC(C)C(C)C(C)C1CC(C)C1C | O=C1CCN1 | 201.295 | 54.6374 | 0.3337 | 3 | 1 | 28 | 49.57 |
CC1=CCN2C1=CC(C)=C(Cl)C2=O | CC1=CCn2c1cc(C)c(Cl)c2=O | false | CC1CC2C(C)CCC2C(C)C1C | O=c1cccc2n1CC=C2 | 195.649 | 54.1 | 2.22702 | 2 | 0 | 23 | 22 |
NC1CCC(C1)=NN=C1OC=NS1 | NC1CCC(=NN=c2ocns2)C1 | false | CC1CCC(CCC2CCCC2)C1 | c1nsc(=NN=C2CCCC2)o1 | 198.251 | 49.2044 | 0.504 | 6 | 1 | 23 | 76.77 |
CCC1=C(NC(=S)N(C1)N=C)C=O | C=NN1CC(CC)=C(C=O)NC1=S | false | CCC1CC(CC)C(CC)CC1C | S=C1NC=CCN1 | 197.263 | 55.3697 | 0.6551 | 3 | 1 | 24 | 44.7 |
CC(C)C=COC1=NSC(=N1)C#C | C#Cc1nc(OC=CC(C)C)ns1 | false | CCC1CCC(CCCC(C)C)C1 | c1ncsn1 | 194.259 | 52.45 | 2.0679 | 4 | 0 | 23 | 35.01 |
ON=CS(=O)(=O)NC=COCC=C | C=CCOC=CNS(=O)(=O)C=NO | false | CCCCCCCC(C)(C)CCC | 206.223 | 47.623 | -0.0029 | 5 | 2 | 23 | 87.99 | |
CCOCC1=C(CCN)SC(=O)O1 | CCOCc1oc(=O)sc1CCN | false | CCCCC1CC(C)CC1CCC | O=c1occs1 | 203.263 | 50.9434 | 0.739 | 5 | 1 | 26 | 65.46 |
CC(=C)S(=O)(=O)CC1(CNC1)C=C | C=CC1(CS(=O)(=O)C(=C)C)CNC1 | false | CCC1(CC(C)(C)C(C)C)CCC1 | C1CNC1 | 201.291 | 54.1005 | 0.7104 | 3 | 1 | 28 | 46.17 |
NC(CC(N)=O)C1=NSC(CO)=C1 | NC(=O)CC(N)c1cc(CO)sn1 | false | CCC1CCC(C(C)CC(C)C)C1 | c1cnsc1 | 201.251 | 48.7766 | -0.4894 | 5 | 3 | 24 | 102.23 |
CCC1NNC(=S)N2C(CC#N)C12 | CCC1NNC(=S)N2C(CC#N)C12 | true | CCCC1C2C(C)CCC(CC)C12 | S=C1NNCC2CN12 | 196.279 | 52.5934 | 0.12418 | 3 | 2 | 25 | 50.86 |
NC1CCON=C(C=C1)S(O)(=O)=O | NC1C=CC(S(=O)(=O)O)=NOCC1 | false | CC1CCCCC(C(C)(C)C)CC1 | C1=CCCCON=C1 | 206.223 | 46.668 | -0.5085 | 5 | 2 | 23 | 101.98 |
CC1NC(C(C=CN)=NO)S1(=O)=O | CC1NC(C(C=CN)=NO)S1(=O)=O | true | CCCC(CC)C1CC(C)C1(C)C | O=S1(=O)CNC1 | 205.239 | 47.8544 | -1.0209 | 6 | 3 | 24 | 104.78 |
CC1N(C(C)=O)C(=S)N(C)CC1=C | C=C1CN(C)C(=S)N(C(C)=O)C1C | false | CC(C)C1C(C)C(C)CC(C)C1C | C=C1CNC(=S)NC1 | 198.291 | 56.35 | 1.0099 | 2 | 0 | 27 | 23.55 |
NC1=C(Cl)C(Cl)=CC=C1CNC=O | Nc1c(CNC=O)ccc(Cl)c1Cl | false | CCCCC1CCC(C)C(C)C1C | c1ccccc1 | 219.071 | 53.7781 | 1.8216 | 2 | 2 | 21 | 55.12 |
CCC1CN(C)C2=CSC(CC)=C12 | CCc1scc2c1C(CC)CN2C | false | CCC1CCC2C(C)CC(CC)C12 | c1scc2c1CCN2 | 195.331 | 59.999 | 3.2539 | 2 | 0 | 30 | 3.24 |
N#CC1=NSC(=N1)C1CON=CC1 | N#Cc1nsc(C2CC=NOC2)n1 | false | CCC1CCC(C2CCCCC2)C1 | C1=NOCC(c2ncns2)C1 | 194.219 | 46.426 | 0.89948 | 6 | 0 | 19 | 71.16 |
NN1CCC#CCC=CNS1(=O)=O | NN1CCC#CCC=CNS1(=O)=O | true | CC1CCCCCCCCC1(C)C | O=S1(=O)NC=CCC#CCCN1 | 201.251 | 49.0989 | -0.6926 | 3 | 2 | 24 | 75.43 |
CCC1CC(N1)C1=NC(=O)SN1C | CCC1CC(c2nc(=O)sn2C)N1 | false | CCC1CC(C2CC(C)CC2C)C1 | O=c1nc(C2CCN2)[nH]s1 | 199.279 | 51.9277 | 0.6548 | 5 | 1 | 26 | 46.92 |
CC1(CN)CC(C)(CN1)S(N)(=O)=O | CC1(CN)CC(C)(S(N)(=O)=O)CN1 | false | CCC1(C)CCC(C)(C(C)(C)C)C1 | C1CCNC1 | 207.299 | 51.5913 | -1.2557 | 4 | 3 | 30 | 98.21 |
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