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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1(N)CC(C)(N)C(=C1)S(O)(=O)=O | CC1(N)C=C(S(=O)(=O)O)C(C)(N)C1 | false | CC1(C)CC(C(C)(C)C)C(C)(C)C1 | C1=CCCC1 | 206.267 | 49.4334 | -0.4034 | 4 | 3 | 27 | 106.41 |
CC(CC(N)=N)NN=CS(C)(=O)=O | CC(CC(=N)N)NN=CS(C)(=O)=O | false | CC(C)CC(C)CCCC(C)(C)C | 206.271 | 52.4646 | -0.72153 | 5 | 3 | 27 | 108.4 | |
CC(=O)CNS(=O)(=O)C(C)=CC#C | C#CC=C(C)S(=O)(=O)NCC(C)=O | false | CCCC(C)C(C)(C)CCC(C)C | 201.247 | 50.1935 | 0.0318 | 3 | 1 | 24 | 63.24 | |
ON1CC=C2C=CC(C=C)N2C1=S | C=CC1C=CC2=CCN(O)C(=S)N21 | false | CCC1CCC2CCC(C)C(C)C12 | S=C1NCC=C2C=CCN12 | 194.259 | 54.1375 | 1.2864 | 2 | 1 | 23 | 26.71 |
CNC1=C(N)NC(C=C)=C(Cl)C1=O | C=Cc1[nH]c(N)c(NC)c(=O)c1Cl | false | CCC1CC(C)C(CC)C(C)C1C | O=c1cc[nH]cc1 | 199.641 | 56.1228 | 1.2952 | 3 | 3 | 23 | 70.91 |
COC1CC2CN2C2=C1NC(=N)S2 | COC1CC2CN2c2sc(=N)[nH]c21 | false | CCC1CC2CC2C2CC(C)CC12 | N=c1[nH]c2c(s1)N1CC1CC2 | 197.263 | 50.0254 | 0.83547 | 4 | 2 | 24 | 51.88 |
O=C1CC=CCN=C2C=CSN2C1 | O=C1CC=CCN=C2C=CSN2C1 | true | CC1CCCCCC2CCCC2C1 | O=C1CC=CCN=C2C=CSN2C1 | 194.259 | 54.503 | 1.3914 | 4 | 0 | 23 | 32.67 |
COC(=C)S(=O)(=O)NN(C)C=NC | C=C(OC)S(=O)(=O)NN(C)C=NC | false | CCCC(C)CC(C)(C)C(C)CC | 207.255 | 50.3835 | -0.4717 | 4 | 1 | 26 | 71 | |
ClC1=C(N=CC2=C1C(=O)N2)C1CO1 | O=C1Nc2cnc(C3CO3)c(Cl)c21 | false | CC1CC2CCC(C3CC3)C(C)C12 | O=C1Nc2cnc(C3CO3)cc21 | 196.593 | 45.8932 | 1.372 | 3 | 1 | 18 | 54.52 |
CC1ON(C=C)C(=O)NCS1(=O)=O | C=CN1OC(C)S(=O)(=O)CNC1=O | false | CCC1CC(C)C(C)(C)CCC1C | O=C1NCS(=O)(=O)CON1 | 206.223 | 44.9015 | -0.195 | 4 | 1 | 23 | 75.71 |
CC1=NOC2=C(Cl)C=C(CC#C1)S2 | CC1=NOc2sc(cc2Cl)CC#C1 | false | CC1CCCC2CC(C)C(CC1)C2 | C1#CCc2ccc(s2)ON=C1 | 211.673 | 54.546 | 2.7157 | 3 | 0 | 19 | 21.59 |
NC1=CS(=O)(=O)C2CCC1(O)CC2 | NC1=CS(=O)(=O)C2CCC1(O)CC2 | true | CC1CC(C)(C)C2CCC1(C)CC2 | O=S1(=O)C=CC2CCC1CC2 | 203.263 | 48.396 | -0.1114 | 4 | 2 | 26 | 80.39 |
CCN1C(C)C(CN)N(NC)C1=S | CCN1C(=S)N(NC)C(CN)C1C | false | CCC1C(C)C(CC)C(CC)C1C | S=C1NCCN1 | 202.327 | 58.1811 | -0.241 | 3 | 2 | 31 | 44.53 |
CC1CN2C(C1)=CC(=N)NNC2=S | CC1CC2=CC(=N)NNC(=S)N2C1 | false | CC1CCC(C)C2CC(C)CC2C1 | N=C1C=C2CCCN2C(=S)NN1 | 196.279 | 55.1661 | 0.58207 | 2 | 3 | 25 | 51.15 |
O=S1(=O)OCC2NN=C(C=C12)C#N | N#CC1=NNC2COS(=O)(=O)C2=C1 | false | CCC1CCC2CCC(C)(C)C2C1 | O=S1(=O)OCC2NN=CC=C21 | 199.191 | 42.9265 | -0.91832 | 6 | 1 | 18 | 91.55 |
NC(=O)S(=O)(=O)C1NCC2NCC12 | NC(=O)S(=O)(=O)C1NCC2NCC21 | false | CC(C)C(C)(C)C1CCC2CCC21 | C1NCC2NCC12 | 205.239 | 45.5746 | -2.0028 | 5 | 3 | 24 | 101.29 |
CC12NCC1CC1=C2C=C(CN)S1 | CC12NCC1Cc1sc(CN)cc12 | false | CCC1CC2CC3CCC3(C)C2C1 | c1cc2c(s1)CC1CNC21 | 194.303 | 54.7591 | 1.1975 | 3 | 2 | 27 | 38.05 |
CC1CC(C)C=CC(N1)S(C)(=O)=O | CC1C=CC(S(C)(=O)=O)NC(C)C1 | false | CC1CCC(C(C)(C)C)CC(C)C1 | C1=CCNCCC1 | 203.307 | 54.1505 | 0.9312 | 3 | 1 | 30 | 46.17 |
CC(=N)NS(=O)(=O)NOC(=O)C#C | C#CC(=O)ONS(=O)(=O)NC(C)=N | false | CCC(C)CCC(C)(C)CC(C)C | 205.195 | 43.5169 | -1.50103 | 5 | 3 | 20 | 108.35 | |
CC1C2C3CC(C=C3C)N2S1(=O)=O | CC1=CC2CC1C1C(C)S(=O)(=O)N21 | false | CC1CC2CC1C1C(C)C(C)(C)C21 | O=S1(=O)CC2C3C=CC(C3)N21 | 199.275 | 49.6608 | 0.7373 | 2 | 0 | 26 | 37.38 |
CC(CC#C)C(C)C1=CSC(N)=N1 | C#CCC(C)C(C)c1csc(N)n1 | false | CCCC(C)C(C)C1CCC(C)C1 | c1cscn1 | 194.303 | 57.5554 | 2.4882 | 3 | 1 | 27 | 38.91 |
CCC1(O)C(COCS1(=O)=O)OC | CCC1(O)C(OC)COCS1(=O)=O | false | CCC1CCCC(C)(C)C1(C)CC | O=S1(=O)CCCOC1 | 210.251 | 45.7766 | -0.4975 | 5 | 1 | 27 | 72.83 |
CC1=NC(=NS1(=O)=O)C1=CN=CS1 | CC1=NC(c2cncs2)=NS1(=O)=O | false | CC1CC(C2CCCC2)CC1(C)C | O=S1(=O)C=NC(c2cncs2)=N1 | 215.259 | 50.6798 | 0.6515 | 5 | 0 | 18 | 71.75 |
C=C1CCC2C(=C)NC(=S)N3CC123 | C=C1NC(=S)N2CC23C(=C)CCC13 | false | CC1CC(C)C2CC23C(C)CCC13 | C=C1NC(=S)N2CC23C(=C)CCC13 | 192.287 | 56.1747 | 1.4088 | 1 | 1 | 25 | 15.04 |
NCC(=C)C1OC11CNS(=O)(=O)C1 | C=C(CN)C1OC12CNS(=O)(=O)C2 | false | CCC(C)C1CC12CCC(C)(C)C2 | O=S1(=O)CC2(CN1)CO2 | 204.251 | 47.5879 | -1.4281 | 4 | 2 | 25 | 84.72 |
COS(=O)(=O)COC(=C)CC=CC | C=C(CC=CC)OCS(=O)(=O)OC | false | CCCCC(C)CCC(C)(C)CC | 206.263 | 50.4518 | 1.4166 | 4 | 0 | 27 | 52.6 | |
ClC1=C(NC=C1)C1=NC(=C)CCN1 | C=C1CCNC(c2[nH]ccc2Cl)=N1 | false | CC1CCCC(C2CCCC2C)C1 | C=C1CCNC(c2ccc[nH]2)=N1 | 195.653 | 54.0994 | 1.9217 | 2 | 2 | 23 | 40.18 |
CC1=CC2=C(S1)C=C(C)N=C2C#N | Cc1cc2sc(C)cc2c(C#N)n1 | false | CCC1CC(C)CC2CC(C)CC12 | c1cc2sccc2cn1 | 188.255 | 53.809 | 2.78482 | 3 | 0 | 21 | 36.68 |
ClC1=CC=C2OCOC2=C1CC#N | N#CCc1c(Cl)ccc2c1OCO2 | false | CCCC1C(C)CCC2CCCC21 | c1ccc2c(c1)OCO2 | 195.605 | 46.892 | 2.13478 | 3 | 0 | 19 | 42.25 |
O=C1NCC2CN2CC2=C1SC=C2 | O=C1NCC2CN2Cc2ccsc21 | false | CC1CCC2CC2CC2CCCC12 | O=C1NCC2CN2Cc2ccsc21 | 194.259 | 50.8502 | 0.6757 | 3 | 1 | 23 | 32.11 |
CC(C)C1=CC(=NO1)S(=O)(=O)C=C | C=CS(=O)(=O)c1cc(C(C)C)on1 | false | CCC(C)(C)C1CCC(C(C)C)C1 | c1cnoc1 | 201.247 | 47.9748 | 1.7152 | 4 | 0 | 24 | 60.17 |
CCC1=C2CON=C2C(Cl)=C(C)N1 | CCC1=C2CON=C2C(Cl)=C(C)N1 | true | CCC1CC(C)C(C)C2CCCC12 | C1=CC2=NOCC2=CN1 | 198.653 | 52.3927 | 2.1102 | 3 | 1 | 24 | 33.62 |
C=CN1C2CNN=C2S(=O)(=O)C1=O | C=CN1C(=O)S(=O)(=O)C2=NNCC21 | false | CCC1C2CCCC2C(C)(C)C1C | O=C1NC2CNN=C2S1(=O)=O | 201.207 | 45.5775 | -0.7344 | 5 | 1 | 20 | 78.84 |
ON=CNCCCC1=CC(Cl)=CO1 | ON=CNCCCc1cc(Cl)co1 | false | CCCCCCCC1CCC(C)C1 | c1ccoc1 | 202.641 | 50.3202 | 1.8727 | 3 | 2 | 24 | 57.76 |
O=C1NC2=C(S1)C1=C(CCC1=O)C2 | O=C1CCC2=C1c1sc(=O)[nH]c1C2 | false | CC1CC2CC3CCC(C)C3C2C1 | O=C1CCC2=C1c1sc(=O)[nH]c1C2 | 193.227 | 49.8047 | 1.109 | 3 | 1 | 20 | 49.93 |
CC1=CC2N(O)C(=S)NC2=NN=C1 | CC1=CC2C(=NN=C1)NC(=S)N2O | false | CC1CCCC2CC(C)C(C)C2C1 | S=C1NC2=NN=CC=CC2N1 | 196.235 | 52.8312 | 0.2785 | 4 | 2 | 21 | 60.22 |
CCC1=COC(O1)C1=CSC(=O)N1 | CCC1=COC(c2csc(=O)[nH]2)O1 | false | CCC1CCC(C2CCC(C)C2)C1 | O=c1[nH]c(C2OC=CO2)cs1 | 199.231 | 48.2247 | 1.7332 | 4 | 1 | 22 | 51.32 |
CC=C1CNC2(COC2=O)S1(=O)=O | CC=C1CNC2(COC2=O)S1(=O)=O | true | CCC1CCC2(CCC2C)C1(C)C | C=C1CNC2(COC2=O)S1(=O)=O | 203.219 | 44.3695 | -0.8387 | 5 | 1 | 22 | 72.47 |
C#CC1=NC=C(CC2=CC=CO2)S1 | C#Cc1ncc(Cc2ccco2)s1 | false | CCC1CCC(CC2CCCC2)C1 | c1coc(Cc2cncs2)c1 | 189.239 | 51.563 | 2.3082 | 3 | 0 | 20 | 26.03 |
CN=C1SNC2=C1SC(C=O)=C2N | CN=c1s[nH]c2c(N)c(C=O)sc12 | false | CCC1CC2C(CC)CCC2C1C | N=c1s[nH]c2ccsc12 | 213.287 | 55.3396 | 1.2161 | 5 | 2 | 20 | 71.24 |
CC1=C(CN)C2=C(NCC1)SN=N2 | CC1=C(CN)c2nnsc2NCC1 | false | CCC1C(C)CCCC2CCCC21 | C1=Cc2nnsc2NCC1 | 196.279 | 54.6641 | 1.0859 | 5 | 2 | 25 | 63.83 |
CC(N)C(CC=C)=CC1=NC=NS1 | C=CCC(=Cc1ncns1)C(C)N | false | CCCC(CC1CCCC1)C(C)C | c1ncsn1 | 195.291 | 56.3494 | 1.8448 | 4 | 1 | 26 | 51.8 |
CC(C#N)C1=C(NCC#N)C=NS1 | CC(C#N)c1sncc1NCC#N | false | CCCCC1CCCC1C(C)CC | c1cnsc1 | 192.247 | 50.2447 | 1.70566 | 5 | 1 | 21 | 72.5 |
CC1=CN2NCC(C)(CO)C2=C1Cl | Cc1cn2c(c1Cl)C(C)(CO)CN2 | false | CCC1(C)CCC2CC(C)C(C)C21 | c1cc2n(c1)NCC2 | 200.669 | 52.8445 | 1.25702 | 3 | 2 | 26 | 37.19 |
CC1=CC2=C(S1)C(CCN2)C1CN1 | Cc1cc2c(s1)C(C1CN1)CCN2 | false | CC1CC2CCCC(C3CC3)C2C1 | c1cc2c(s1)C(C1CN1)CCN2 | 194.303 | 56.6944 | 1.92752 | 3 | 2 | 27 | 33.97 |
O=S1(=O)CC=COC1C1=NON=N1 | O=S1(=O)CC=COC1c1nnon1 | false | CC1(C)CCCCC1C1CCCC1 | O=S1(=O)CC=COC1c1nnon1 | 203.179 | 38.8458 | -0.5781 | 7 | 0 | 18 | 95.18 |
C=C1CC=CC2N3CC3C1S2(=O)=O | C=C1CC=CC2N3CC3C1S2(=O)=O | true | CC1CCCC2C3CC3C1C2(C)C | C=C1CC=CC2N3CC3C1S2(=O)=O | 197.259 | 49.8868 | 0.3098 | 3 | 0 | 24 | 37.15 |
ClC1=CC=C2OCC(C#C)N2C1=N | C#CC1COc2ccc(Cl)c(=N)n21 | false | CCC1CCC2CCC(C)C(C)C12 | N=c1cccc2n1CCO2 | 194.621 | 48.6617 | 1.18767 | 3 | 1 | 20 | 38.01 |
OC1C2CC(=C)S(=O)(=O)C1CC=C2 | C=C1CC2C=CCC(C2O)S1(=O)=O | false | CC1C2CCCC1C(C)(C)C(C)C2 | C=C1CC2C=CCC(C2)S1(=O)=O | 200.259 | 49.7186 | 0.6242 | 3 | 1 | 25 | 54.37 |
ON1C=CC(NC1=S)=C(C=C)C=C | C=CC(C=C)=C1C=CN(O)C(=S)N1 | false | CCC(CC)C1CCC(C)C(C)C1 | C=C1C=CNC(=S)N1 | 194.259 | 55.9192 | 1.7055 | 2 | 2 | 23 | 35.5 |
CC1N(CC2=C1C(Cl)=C(C)O2)C=O | Cc1oc2c(c1Cl)C(C)N(C=O)C2 | false | CCC1CC2CC(C)C(C)C2C1C | c1cc2c(o1)CNC2 | 199.637 | 48.477 | 2.27442 | 2 | 0 | 23 | 33.45 |
OC12CCCC1(ONS2(=O)=O)C#C | C#CC12CCCC1(O)S(=O)(=O)NO2 | false | CCC12CCCC1(C)C(C)(C)CC2 | O=S1(=O)NOC2CCCC21 | 203.219 | 43.5053 | -0.9045 | 4 | 2 | 22 | 75.63 |
CCC1=C(O)SC=C1CC(C)=NN | CCc1c(CC(C)=NN)csc1O | false | CCC(C)CC1CCC(C)C1CC | c1ccsc1 | 198.291 | 56.3622 | 1.8932 | 4 | 2 | 27 | 58.61 |
NC1C=CC2=C1C1=C(O2)C=C(O)S1 | NC1C=Cc2oc3cc(O)sc3c21 | false | CC1CC2CC3CCC(C)C3C2C1 | C1=Cc2oc3ccsc3c2C1 | 193.227 | 51.7182 | 2.2265 | 4 | 2 | 20 | 59.39 |
O=CCOC1=NC2=CSC=C2C=C1 | O=CCOc1ccc2cscc2n1 | false | CCCCC1CCC2CCCC2C1 | c1cnc2cscc2c1 | 193.227 | 51.179 | 1.874 | 4 | 0 | 20 | 39.19 |
CC=NN1CC(OC1=N)S(O)(=O)=O | CC=NN1CC(S(=O)(=O)O)OC1=N | false | CCCC1CC(C(C)(C)C)CC1C | N=C1NCCO1 | 207.211 | 45.0203 | -0.52703 | 5 | 2 | 22 | 103.05 |
CC1C(C)C(C1O)C1=C(O)N=NS1 | CC1C(C)C(c2snnc2O)C1O | false | CC1CCCC1C1C(C)C(C)C1C | c1nnsc1C1CCC1 | 200.263 | 48.6496 | 0.974 | 5 | 2 | 25 | 66.24 |
CN1NC(C(C)=C)S(=O)(=O)N=C1C | C=C(C)C1NN(C)C(C)=NS1(=O)=O | false | CC(C)C1CC(C)C(C)CC1(C)C | O=S1(=O)CNNC=N1 | 203.267 | 51.5295 | 0.0868 | 4 | 1 | 26 | 61.77 |
N=C1SN=C2N1OC1=C2C2NC2C1 | N=c1snc2c3c(on12)CC1NC31 | false | CC1CCC2C1CC1CC3CC3C12 | N=c1snc2c3c(on12)CC1NC31 | 194.219 | 44.5584 | 0.03727 | 6 | 2 | 19 | 76.23 |
CC(C=O)=CN=C(N)CS(N)(=O)=O | CC(C=O)=CN=C(N)CS(N)(=O)=O | true | CCC(C)CCC(C)CC(C)(C)C | 205.239 | 49.4176 | -1.2652 | 4 | 2 | 24 | 115.61 | |
CN=C1SC=C(O)N1C1=CC=NS1 | CN=c1scc(O)n1-c1ccns1 | false | CCC1CCC(C)C1C1CCCC1 | N=c1sccn1-c1ccns1 | 213.287 | 52.4698 | 1.2314 | 6 | 1 | 20 | 50.41 |
CC1OC=CC(CN)C2=C1C=NS2 | CC1OC=CC(CN)c2sncc21 | false | CCC1CCCC(C)C2CCCC12 | C1=COCc2cnsc2C1 | 196.275 | 52.5494 | 1.7903 | 4 | 1 | 25 | 48.14 |
OC1CCN(C(=O)CC#C)S1(=O)=O | C#CCC(=O)N1CCC(O)S1(=O)=O | false | CCCC(C)C1CCC(C)C1(C)C | O=S1(=O)CCCN1 | 203.219 | 44.7066 | -1.1098 | 4 | 1 | 22 | 74.68 |
CC=CC1=NSC(=C1)C(=C)C(C)=C | C=C(C)C(=C)c1cc(C=CC)ns1 | false | CCCC1CCC(C(C)C(C)C)C1 | c1cnsc1 | 191.299 | 60.67 | 3.7655 | 2 | 0 | 26 | 12.89 |
C#CC1=CNC2=C1SC(=N2)C1CN1 | C#Cc1c[nH]c2nc(C3CN3)sc12 | false | CCC1CCC2CC(C3CC3)CC12 | c1cc2sc(C3CN3)nc2[nH]1 | 189.243 | 52.6494 | 1.25 | 3 | 2 | 20 | 50.62 |
NC(=S)N1CCN2CC1(C2)C(O)=O | NC(=S)N1CCN2CC1(C(=O)O)C2 | false | CC(C)C1CCC2CC1(C(C)C)C2 | C1CN2CC(C2)N1 | 201.251 | 50.2982 | -1.3154 | 3 | 2 | 24 | 69.8 |
CC1CCC2NC2S(=O)(=O)C1C=O | CC1CCC2NC2S(=O)(=O)C1C=O | true | CCC1C(C)CCC2CC2C1(C)C | O=S1(=O)CCCCC2NC21 | 203.263 | 47.8815 | -0.3035 | 4 | 1 | 26 | 73.15 |
NCC1NC1C(=C)C1=CC(Cl)=CN1 | C=C(c1cc(Cl)c[nH]1)C1NC1CN | false | CCC1CC1C(C)C1CCC(C)C1 | C=C(c1ccc[nH]1)C1CN1 | 197.669 | 54.6028 | 0.9804 | 2 | 3 | 25 | 63.75 |
OC1C2CC1C#CC(=C)NC(=S)N2 | C=C1C#CC2CC(NC(=S)N1)C2O | false | CC1CCC2CC(CC(C)C1)C2C | C=C1C#CC2CC(C2)NC(=S)N1 | 194.259 | 53.6872 | -0.2694 | 2 | 3 | 23 | 44.29 |
O=S1(=O)CC2COCC3C1C23C#N | N#CC12C3COCC1C2S(=O)(=O)C3 | false | CCC12C3CCCC1C2C(C)(C)C3 | O=S1(=O)CC2COCC3C2C31 | 199.231 | 43.4198 | -0.43042 | 4 | 0 | 22 | 67.16 |
CC#CC1CC2C1CC1=C2N=CS1 | CC#CC1CC2c3ncsc3CC12 | false | CCCC1CC2C3CCCC3CC12 | c1nc2c(s1)CC1CCC21 | 189.283 | 53.606 | 2.4422 | 2 | 0 | 24 | 12.89 |
CCC1=CSC(C(C=O)=CO)=C1Cl | CCc1csc(C(C=O)=CO)c1Cl | false | CCC1CCC(C(CC)CC)C1C | c1ccsc1 | 216.689 | 55.3768 | 3.0617 | 3 | 1 | 22 | 37.3 |
COC(C=C)=CC1=CC(OC)=CS1 | C=CC(=Cc1cc(OC)cs1)OC | false | CCC(CC)CC1CCC(CC)C1 | c1ccsc1 | 196.271 | 56.054 | 2.93 | 3 | 0 | 25 | 18.46 |
CC1=CC(Cl)=C(O)N1OCCC=C | C=CCCOn1c(C)cc(Cl)c1O | false | CCCCCC1C(C)CC(C)C1C | c1cc[nH]c1 | 201.653 | 52.1048 | 2.16022 | 3 | 1 | 25 | 34.39 |
CN1SN=C(OCC(O)C=C)C1=O | C=CC(O)COc1nsn(C)c1=O | false | CCC(C)CCC1CCC(C)C1C | O=c1cns[nH]1 | 202.235 | 49.0538 | -0.2325 | 6 | 1 | 23 | 64.35 |
OCC1CC2(O)C1CC(=C)S2(=O)=O | C=C1CC2C(CO)CC2(O)S1(=O)=O | false | CCC1CC2(C)C1CC(C)C2(C)C | C=C1CC2CCC2S1(=O)=O | 204.247 | 46.3094 | -0.3644 | 4 | 2 | 25 | 74.6 |
CC(=O)CC(C)(O)C1=C(C)SC=N1 | CC(=O)CC(C)(O)c1ncsc1C | false | CC(C)CC(C)(C)C1CCCC1C | c1cscn1 | 199.275 | 51.7198 | 1.63812 | 4 | 1 | 26 | 50.19 |
CON1CCC2(CC2)N(OC)C1=S | CON1CCC2(CC2)N(OC)C1=S | true | CCC1CCC2(CC2)C(CC)C1C | S=C1NCCC2(CC2)N1 | 202.279 | 51.743 | 0.9344 | 3 | 0 | 27 | 24.94 |
CC(=C)C1CNN=CN(N)S1(=O)=O | C=C(C)C1CNN=CN(N)S1(=O)=O | false | CC(C)C1CCCCC(C)C1(C)C | O=S1(=O)CCNN=CN1 | 204.255 | 50.0429 | -1.0169 | 5 | 2 | 25 | 87.79 |
C=C1OC=CC(C#N)S(=O)(=O)C1=O | C=C1OC=CC(C#N)S(=O)(=O)C1=O | true | CCC1CCCC(C)C(C)C1(C)C | C=C1OC=CCS(=O)(=O)C1=O | 199.187 | 42.6928 | -0.12242 | 5 | 0 | 18 | 84.23 |
ONS(=O)(=O)N1C=NCC11COC1 | O=S(=O)(NO)N1C=NCC12COC2 | false | CCC(C)(C)C1CCCC12CCC2 | C1=NCC2(COC2)N1 | 207.211 | 42.59 | -1.6771 | 5 | 2 | 22 | 91.23 |
CC1C2=C(NC(=N)C1=CN)C=CS2 | CC1C(=CN)C(=N)Nc2ccsc21 | false | CCC1C(C)CC2CCCC2C1C | C=C1Cc2sccc2NC1=N | 193.275 | 56.3538 | 2.09697 | 3 | 3 | 24 | 61.9 |
CCN1C=C(C)C=C(CN)NC1=S | CCN1C=C(C)C=C(CN)NC1=S | true | CCC1CC(C)CC(CC)C(C)C1 | S=C1NC=CC=CN1 | 197.307 | 59.0081 | 0.9428 | 2 | 2 | 28 | 41.29 |
CNC(C#C)C1=NC=C(Cl)C(=O)O1 | C#CC(NC)c1ncc(Cl)c(=O)o1 | false | CCC(CC)C1CCC(C)C(C)C1 | O=c1ccnco1 | 198.609 | 48.4167 | 0.5819 | 4 | 1 | 20 | 55.13 |
CC(=O)COC(=O)C1=C(N)SC=N1 | CC(=O)COC(=O)c1ncsc1N | false | CC(C)CCC(C)C1CCCC1C | c1cscn1 | 200.219 | 47.4899 | 0.4711 | 6 | 1 | 21 | 82.28 |
CC1=C(C#N)N(C2CC2O1)C(N)=S | CC1=C(C#N)N(C(N)=S)C2CC2O1 | false | CCC1C(C)CC2CC2C1C(C)C | C1=COC2CC2N1 | 195.247 | 50.2154 | 0.45818 | 3 | 1 | 22 | 62.28 |
CCC1=C(O)N(C(N)=S)C(CN)=N1 | CCc1nc(CN)n(C(N)=S)c1O | false | CCC1CC(CC)C(C(C)C)C1C | c1c[nH]cn1 | 200.267 | 53.3446 | -0.2985 | 5 | 3 | 25 | 90.09 |
CC(=O)S(=O)(=O)C1CC2=NSN=C12 | CC(=O)S(=O)(=O)C1Cc2nsnc21 | false | CC(C)C(C)(C)C1CC2CCCC21 | C1Cc2nsnc21 | 218.259 | 45.9548 | 0.0966 | 6 | 0 | 19 | 76.99 |
CCC1CON=C1OC1=NC=NS1 | CCC1CON=C1Oc1ncns1 | false | CCC1CCCC1CC1CCCC1 | c1nsc(OC2=NOCC2)n1 | 199.235 | 47.705 | 1.2868 | 6 | 0 | 22 | 56.6 |
CCOC(C)=C1CC(=O)S(=O)(=O)C1 | CCOC(C)=C1CC(=O)S(=O)(=O)C1 | true | CCCC(C)C1CC(C)C(C)(C)C1 | C=C1CC(=O)S(=O)(=O)C1 | 204.247 | 47.7368 | 0.642 | 4 | 0 | 25 | 60.44 |
NC1=C(Cl)C2=C(CCC2=NN=C)N1 | C=NN=C1CCc2[nH]c(N)c(Cl)c21 | false | CCCC1CCC2CC(C)C(C)C12 | N=C1CCc2[nH]ccc21 | 196.641 | 54.6221 | 1.6012 | 3 | 2 | 22 | 66.53 |
NC12CC(C1)(OC=C)C1=C2N=NS1 | C=COC12CC(N)(C1)c1nnsc12 | false | CCCC12CC(C)(C1)C1CCCC12 | C1C2CC1c1snnc12 | 195.247 | 47.9684 | 0.8549 | 5 | 1 | 22 | 61.03 |
CC1C2CC2CC1C1=NOC(=O)S1 | CC1C(c2noc(=O)s2)CC2CC21 | false | CC1CCC(C2CC3CC3C2C)C1 | O=c1onc(C2CC3CC3C2)s1 | 197.259 | 48.769 | 1.8558 | 4 | 0 | 24 | 43.1 |
CC(OCC1=NC(N)=CS1)C(N)=O | CC(OCc1nc(N)cs1)C(N)=O | false | CC1CCC(CCC(C)C(C)C)C1 | c1cscn1 | 201.251 | 49.9718 | 0.1157 | 5 | 2 | 24 | 91.23 |
CC1OC1C1CONC2=NSC=C12 | CC1OC1C1CONc2nscc21 | false | CC1CC1C1CCCC2CCCC21 | c1snc2c1C(C1CO1)CON2 | 198.247 | 48.7647 | 1.3711 | 5 | 1 | 23 | 46.68 |
C=C1C(=C)S(=O)(=O)N2C(=N)SN=C12 | C=C1C(=C)S(=O)(=O)n2c1nsc2=N | false | CC1CCC2C(C)C(C)C(C)(C)C12 | C=C1C(=C)S(=O)(=O)n2c1nsc2=N | 215.259 | 48.4505 | 0.14247 | 6 | 1 | 18 | 75.81 |
CN1C(C1S(C)(=O)=O)C1=CSC=N1 | CN1C(c2cscn2)C1S(C)(=O)=O | false | CC1C(C2CCCC2)C1C(C)(C)C | c1nc(C2CN2)cs1 | 218.303 | 51.2498 | 0.5003 | 5 | 0 | 23 | 50.04 |
CC1=C(N=C(C#N)C1=O)S(N)(=O)=O | CC1=C(S(N)(=O)=O)N=C(C#N)C1=O | false | CCC1CC(C(C)(C)C)C(C)C1C | O=C1C=CN=C1 | 199.191 | 43.8622 | -0.94632 | 5 | 1 | 18 | 113.38 |
C=C1CC2=C(SC(=O)O2)C(=C)C=C1 | C=C1C=CC(=C)c2sc(=O)oc2C1 | false | CC1CCC(C)C2CC(C)CC2C1 | C=C1C=CC(=C)c2sc(=O)oc2C1 | 192.239 | 53.873 | 2.383 | 3 | 0 | 21 | 30.21 |
CC(CC(=C)C(=C)S(O)(=O)=O)C=C | C=CC(C)CC(=C)C(=C)S(=O)(=O)O | false | CCC(C)CC(C)C(C)C(C)(C)C | 202.275 | 53.8066 | 2.1563 | 2 | 1 | 27 | 54.37 |
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