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=CC2C(N)C2C1NS(N)(=O)=O | CC1=CC2C(N)C2C1NS(N)(=O)=O | true | CC1CC2C(C)C2C1CC(C)(C)C | C1=CC2CC2C1 | 203.267 | 48.7433 | -1.3187 | 3 | 3 | 26 | 98.21 |
C=COC(=C)CNCC1=CSC=C1 | C=COC(=C)CNCc1ccsc1 | false | CCCC(C)CCCC1CCCC1 | c1ccsc1 | 195.287 | 56.4477 | 2.5115 | 3 | 1 | 26 | 21.26 |
CCN(C)C(CS(=O)(=O)NO)=NC | CCN(C)C(CS(=O)(=O)NO)=NC | true | CCC(C)C(CC)CC(C)(C)CC | 209.271 | 50.372 | -0.725 | 4 | 2 | 28 | 82 | |
NC(=S)NCC1=CCC(C#C)C1=O | C#CC1CC=C(CNC(N)=S)C1=O | false | CCC1CCC(CCC(C)C)C1C | O=C1C=CCC1 | 194.259 | 54.8181 | -0.0318 | 2 | 2 | 23 | 55.12 |
NC1=C(NC(=O)S1)C1CC(O1)C=C | C=CC1CC(c2[nH]c(=O)sc2N)O1 | false | CCC1CC(C2CC(C)CC2C)C1 | O=c1[nH]c(C2CCO2)cs1 | 198.247 | 51.7801 | 1.0346 | 4 | 2 | 23 | 68.11 |
NC1=C(O)C2=C(S1)N(CC2)C1CC1 | Nc1sc2c(c1O)CCN2C1CC1 | false | CC1CC2C(C3CC3)CCC2C1C | c1cc2c(s1)N(C1CC1)CC2 | 196.275 | 54.4682 | 1.5608 | 4 | 2 | 25 | 49.49 |
CN(C(=S)NC=O)C12CC1NCC2 | CN(C(=S)NC=O)C12CCNC1C2 | false | CCCC(C)C(C)C12CCCC1C2 | C1CC2CC2N1 | 199.279 | 53.3164 | -0.5465 | 3 | 2 | 26 | 44.37 |
CCN1OCC=CCC2CN2C1=S | CCN1OCC=CCC2CN2C1=S | true | CCC1CCCCCC2CC2C1C | S=C1NOCC=CCC2CN12 | 198.291 | 55.181 | 1.1689 | 2 | 0 | 27 | 15.48 |
CC(N(CC=C)S(N)(=O)=O)C(N)=N | C=CCN(C(C)C(=N)N)S(N)(=O)=O | false | CCCC(C(C)C(C)C)C(C)(C)C | 206.271 | 51.3863 | -0.99763 | 3 | 3 | 27 | 113.27 | |
CN1C2C(N)C(ONC2=O)S1(=O)=O | CN1C2C(=O)NOC(C2N)S1(=O)=O | false | CC1CCC2C(C)C1C(C)C2(C)C | O=C1NOC2CC1NS2(=O)=O | 207.211 | 41.4619 | -2.655 | 5 | 2 | 22 | 101.73 |
CC=CC1=C(SC(=N1)C#C)C(C)=O | C#Cc1nc(C=CC)c(C(C)=O)s1 | false | CCCC1CC(CC)CC1C(C)C | c1cscn1 | 191.255 | 54.7615 | 2.3601 | 3 | 0 | 22 | 29.96 |
CC1CC(C)(N1)C1=C(Cl)C(C)=CS1 | Cc1csc(C2(C)CC(C)N2)c1Cl | false | CC1CC(C)(C2CCC(C)C2C)C1 | c1csc(C2CCN2)c1 | 215.749 | 58.6327 | 3.30692 | 2 | 1 | 27 | 12.03 |
CCC1CC(=CO)C2=C1C=C(C)S2 | CCC1CC(=CO)c2sc(C)cc21 | false | CCC1CC(CC)C2CC(C)CC12 | C=C1CCc2ccsc21 | 194.299 | 57.3108 | 3.85272 | 2 | 1 | 27 | 20.23 |
NC1=C(OC2C1CC2=O)S(N)(=O)=O | NC1=C(S(N)(=O)=O)OC2C(=O)CC12 | false | CC1CC2C(C)C(C(C)(C)C)CC12 | O=C1CC2C=COC12 | 204.207 | 42.3076 | -1.6095 | 5 | 2 | 21 | 112.48 |
CN1NC(CC1=NO)S(=O)(=O)CO | CN1NC(S(=O)(=O)CO)CC1=NO | false | CCC1CC(C(C)(C)CC)CC1C | N=C1CCNN1 | 209.227 | 44.5308 | -1.6951 | 6 | 3 | 24 | 102.23 |
NCC1=CSC(O)=C1NC(=O)C=C | C=CC(=O)Nc1c(CN)csc1O | false | CCC(C)CC1C(C)CCC1CC | c1ccsc1 | 198.247 | 52.7019 | 1.0369 | 4 | 3 | 23 | 75.35 |
CC#CC1=C(SC(C#N)=C1Cl)C=O | CC#Cc1c(C=O)sc(C#N)c1Cl | false | CCCC1C(CC)CC(CC)C1C | c1ccsc1 | 209.657 | 51.9835 | 2.45708 | 3 | 0 | 17 | 40.86 |
OC1=C(Cl)C=CN1NCC(=O)C#C | C#CC(=O)CNn1ccc(Cl)c1O | false | CCC(C)CCC1CCC(C)C1C | c1cc[nH]c1 | 198.609 | 49.1745 | 0.5929 | 4 | 2 | 20 | 54.26 |
OC(C=C)C1=NSN=C1CC1CN1 | C=CC(O)c1nsnc1CC1CN1 | false | CCC(C)C1CCCC1CC1CC1 | c1nsnc1CC1CN1 | 197.263 | 50.5605 | 0.2718 | 5 | 2 | 24 | 67.95 |
OC(=O)C1=C2NC(=S)NC2=CCC1 | O=C(O)C1=c2[nH]c(=S)[nH]c2=CCC1 | false | CC1CC2CCCC(C(C)C)C2C1 | S=c1[nH]c2c([nH]1)=CCCC=2 | 196.231 | 49.9702 | -0.11811 | 2 | 3 | 21 | 68.88 |
CNC1=CC(=O)CNC2=NSC=C12 | CNC1=CC(=O)CNc2nscc21 | false | CCC1CC(C)CCC2CCCC21 | O=C1C=Cc2csnc2NC1 | 195.247 | 52.6474 | 0.698 | 5 | 2 | 22 | 54.02 |
ON1CC(CC1=N)C1=NSC=C1O | N=C1CC(c2nscc2O)CN1O | false | CC1CC(C2CCCC2C)CC1C | N=C1CC(c2ccsn2)CN1 | 199.235 | 47.356 | 1.00447 | 5 | 3 | 22 | 80.44 |
CCC1C(=O)C(CS1(=O)=O)=CC#N | CCC1C(=O)C(=CC#N)CS1(=O)=O | false | CCCC1CC(C)(C)C(CC)C1C | C=C1CS(=O)(=O)CC1=O | 199.231 | 46.5688 | 0.21248 | 4 | 0 | 22 | 75 |
CC1=CC2=C(CON=C2C2CO2)S1 | Cc1cc2c(s1)CON=C2C1CO1 | false | CC1CC2CCCC(C3CC3)C2C1 | c1cc2c(s1)CON=C2C1CO1 | 195.243 | 50.122 | 1.68962 | 4 | 0 | 22 | 34.12 |
NC(=O)N1CC2C(CC#N)N2C1=S | N#CCC1C2CN(C(N)=O)C(=S)N12 | false | CCCC1C2CC(C(C)C)C(C)C12 | S=C1NCC2CN12 | 196.235 | 48.5324 | -0.36792 | 3 | 1 | 21 | 73.13 |
CNCC(=C)C(=O)CS(=O)(=O)C#C | C#CS(=O)(=O)CC(=O)C(=C)CNC | false | CCCC(C)C(C)CC(C)(C)CC | 201.247 | 50.6935 | -0.6634 | 4 | 1 | 24 | 63.24 | |
CCC1C2ON=CC=CS(=O)(=O)C12 | CCC1C2ON=CC=CS(=O)(=O)C12 | true | CCC1C2CCCCCC(C)(C)C12 | O=S1(=O)C=CC=NOC2CC21 | 201.247 | 48.9938 | 0.7079 | 4 | 0 | 24 | 55.73 |
N=C1NS(=O)(=O)C2(CC2C1=O)C#C | C#CC12CC1C(=O)C(=N)NS2(=O)=O | false | CCC12CC1C(C)C(C)CC2(C)C | N=C1NS(=O)(=O)C2CC2C1=O | 198.203 | 44.4602 | -1.14233 | 4 | 2 | 19 | 87.09 |
ClC1=CN(N=C1)C(=O)CC#CC=C | C=CC#CCC(=O)n1cc(Cl)cn1 | false | CCCCCC(C)C1CCC(C)C1 | c1cn[nH]c1 | 194.621 | 50.4535 | 1.7562 | 3 | 0 | 20 | 34.89 |
CNC(=S)N(C)N(C)CC(C)OC | CNC(=S)N(C)N(C)CC(C)OC | true | CCC(C)CC(C)C(C)C(C)CC | 205.327 | 58.5217 | 0.3042 | 3 | 1 | 32 | 27.74 | |
CC#CC(=N)NCC(=O)NC(N)=S | CC#CC(=N)NCC(=O)NC(N)=S | true | CCCC(C)CCC(C)CC(C)C | 198.251 | 54.1075 | -1.06363 | 3 | 4 | 23 | 91 | |
CN1NCC(=C)C=CN(N=C)C1=S | C=NN1C=CC(=C)CNN(C)C1=S | false | CCC1CCC(C)CCC(C)C1C | C=C1C=CNC(=S)NNC1 | 196.279 | 58.0317 | 0.7088 | 3 | 1 | 25 | 30.87 |
OCCN1CC=C(CC=C)NC1=S | C=CCC1=CCN(CCO)C(=S)N1 | false | CCCC1CCC(CCC)C(C)C1 | S=C1NC=CCN1 | 198.291 | 57.2895 | 0.6288 | 2 | 2 | 27 | 35.5 |
CC#CC(=O)C#CCCS(N)(=O)=O | CC#CC(=O)C#CCCS(N)(=O)=O | true | CCCC(C)CCCCC(C)(C)C | 199.231 | 48.8242 | -0.7392 | 3 | 1 | 22 | 77.23 | |
CC1CC(=CN(N)C(=S)NN1)C#C | C#CC1=CN(N)C(=S)NNC(C)C1 | false | CCC1CC(C)CCC(C)C(C)C1 | S=C1NC=CCCNN1 | 196.279 | 55.8908 | -0.1495 | 3 | 3 | 25 | 53.32 |
CC1CC2OC1C=C2S(=O)(=O)NO | CC1CC2OC1C=C2S(=O)(=O)NO | true | CCC(C)(C)C1CC2CC1CC2C | C1=CC2CCC1O2 | 205.235 | 44.367 | -0.0139 | 4 | 2 | 24 | 75.63 |
CNCCNC(=S)NC(=C)CNC | C=C(CNC)NC(=S)NCCNC | false | CCCCCC(C)CC(C)CCC | 202.327 | 60.7298 | -0.597 | 3 | 4 | 31 | 48.12 | |
CC=C1OC=CC2OS(=O)(=O)NC12 | CC=C1OC=CC2OS(=O)(=O)NC12 | true | CCC1CCCC2CC(C)(C)CC12 | C=C1OC=CC2OS(=O)(=O)NC12 | 203.219 | 44.6985 | 0.0359 | 4 | 1 | 22 | 64.63 |
NN=CN1CC2=C(CO1)C(N)=CS2 | NN=CN1Cc2scc(N)c2CO1 | false | CCCC1CCC2C(C)CCC2C1 | c1cc2c(s1)CNOC2 | 198.251 | 51.7428 | 0.4795 | 5 | 2 | 23 | 76.87 |
S=C1NCC(C2CO2)C2=CC=NN12 | S=C1NCC(C2CO2)c2ccnn21 | false | CC1CCC(C2CC2)C2CCCC12 | S=C1NCC(C2CO2)c2ccnn21 | 195.247 | 50.7067 | 0.1017 | 4 | 1 | 22 | 42.38 |
NCCC=C1CNCC2=C1N=CS2 | NCCC=C1CNCc2scnc21 | false | CCCCC1CCCC2CCCC12 | C=C1CNCc2scnc21 | 195.291 | 55.4691 | 0.9785 | 4 | 2 | 26 | 50.94 |
CCC(=N)NN=C1CCS(=O)(=O)N1 | CCC(=N)NN=C1CCS(=O)(=O)N1 | true | CCC(C)CCC1CCC(C)(C)C1 | N=C1CCS(=O)(=O)N1 | 204.255 | 50.1279 | -0.40013 | 4 | 3 | 25 | 94.41 |
OC(CC#N)C(=C)C1=NNC(=O)S1 | C=C(c1n[nH]c(=O)s1)C(O)CC#N | false | CCCC(C)C(C)C1CCC(C)C1 | O=c1[nH]ncs1 | 197.219 | 48.0055 | 0.11918 | 5 | 2 | 20 | 89.77 |
CCCC1=CC2=C(OCO1)SC=C2 | CCCC1=Cc2ccsc2OCO1 | false | CCCC1CCCC2CCCC2C1 | C1=Cc2ccsc2OCO1 | 196.271 | 53.784 | 3.2556 | 3 | 0 | 25 | 18.46 |
OC(CCCC1=C(Cl)C=NN1)C=C | C=CC(O)CCCc1[nH]ncc1Cl | false | CCC(C)CCCC1CCCC1C | c1cn[nH]c1 | 200.669 | 52.7395 | 1.9327 | 2 | 2 | 26 | 48.91 |
CCOC(=C)N(C)S(=O)(=O)NC=C | C=CNS(=O)(=O)N(C)C(=C)OCC | false | CCCC(C)C(C)C(C)(C)CCC | 206.267 | 50.7815 | 0.4038 | 3 | 1 | 27 | 58.64 | |
CS(=O)(=O)OC1=NN=COCC1=C | C=C1COC=NN=C1OS(C)(=O)=O | false | CC1CCCCCC1CC(C)(C)C | C=C1C=NN=COC1 | 204.207 | 46.9478 | -0.1092 | 6 | 0 | 21 | 77.32 |
O=S(=O)(CN1CCN2CC2C1)C#N | N#CS(=O)(=O)CN1CCN2CC2C1 | false | CCC(C)(C)CC1CCC2CC2C1 | C1CN2CC2CN1 | 201.251 | 46.3338 | -1.16042 | 5 | 0 | 24 | 64.18 |
CC1OCCC1(N)C1=NC=C(N)S1 | CC1OCCC1(N)c1ncc(N)s1 | false | CC1CCC(C2(C)CCCC2C)C1 | c1csc(C2CCOC2)n1 | 199.279 | 52.4228 | 0.6881 | 5 | 2 | 26 | 74.16 |
CC=CC1=C2C(CC2(O)C=O)=CS1 | CC=Cc1scc2c1C(O)(C=O)C2 | false | CCCC1CCC2CC(C)(CC)C12 | c1scc2c1CC2 | 194.255 | 52.6918 | 1.7238 | 3 | 1 | 23 | 37.3 |
CCN(C)C(=O)CN(C)NC(N)=S | CCN(C)C(=O)CN(C)NC(N)=S | true | CCC(C)C(C)CC(C)CC(C)C | 204.299 | 55.8621 | -0.8553 | 3 | 2 | 29 | 61.6 | |
CC1C2CC(C(C)S1(=O)=O)N2C=O | CC1C2CC(C(C)S1(=O)=O)N2C=O | true | CCC1C2CC1C(C)C(C)(C)C2C | O=S1(=O)CC2CC(C1)N2 | 203.263 | 47.9398 | -0.2089 | 3 | 0 | 26 | 54.45 |
CNC1=NC(=NC=C1Cl)C1NC1C | CNc1nc(C2NC2C)ncc1Cl | false | CCC1CC(C2CC2C)CCC1C | c1cnc(C2CN2)nc1 | 198.657 | 51.9274 | 1.2045 | 4 | 2 | 24 | 59.75 |
CCN1CC1C(O)(C=O)S(N)(=O)=O | CCN1CC1C(O)(C=O)S(N)(=O)=O | true | CCC1CC1C(C)(CC)C(C)(C)C | C1CN1 | 208.239 | 45.156 | -2.1335 | 5 | 2 | 25 | 100.47 |
CC(=O)CC=C1NS(=O)(=O)C2CC12 | CC(=O)CC=C1NS(=O)(=O)C2CC12 | true | CC(C)CCC1CC(C)(C)C2CC12 | C=C1NS(=O)(=O)C2CC12 | 201.247 | 47.3315 | 0.1709 | 3 | 1 | 24 | 63.24 |
C1OC11CC(C2NC12)C1=NSN=N1 | C1OC12CC(c1nnsn1)C1NC12 | false | C1CCC(C2CC3(CC3)C3CC23)C1 | C1OC12CC(c1nnsn1)C1NC12 | 196.235 | 44.4567 | -0.4702 | 6 | 1 | 21 | 73.14 |
CN1C2C(NC1=S)C2N1CC(=O)C1 | CN1C(=S)NC2C(N3CC(=O)C3)C21 | false | CC1CC(C2C3CC(C)C(C)C32)C1 | O=C1CN(C2C3NC(=S)NC32)C1 | 197.263 | 51.4407 | -1.1896 | 3 | 1 | 24 | 35.58 |
C1CC2=CSC(=N2)N2C=C(O1)C=N2 | c1nn2cc1OCCc1csc-2n1 | false | C1CC2CCC(C2)C2CCC(C1)C2 | c1nn2cc1OCCc1csc-2n1 | 193.231 | 48.435 | 1.2637 | 5 | 0 | 20 | 39.94 |
CC1NCCC2CNN=C2S1(=O)=O | CC1NCCC2CNN=C2S1(=O)=O | true | CC1CCCC2CCCC2C1(C)C | O=S1(=O)CNCCC2CNN=C21 | 203.267 | 49.9292 | -0.7266 | 5 | 2 | 26 | 70.56 |
CCC1=CC(C)(NC(N)=S)C(C)C1 | CCC1=CC(C)(NC(N)=S)C(C)C1 | true | CCC1CC(C)C(C)(CC(C)C)C1 | C1=CCCC1 | 198.335 | 60.4811 | 1.9545 | 1 | 2 | 31 | 38.05 |
NC(=S)NCC(=O)CN1CC1C#N | N#CC1CN1CC(=O)CNC(N)=S | false | CCC1CC1CC(C)CCC(C)C | C1CN1 | 198.251 | 50.7691 | -1.40352 | 4 | 2 | 23 | 81.92 |
CC=CS(=O)(=O)C(=C)C1=CON=N1 | C=C(c1conn1)S(=O)(=O)C=CC | false | CCCC(C)(C)C(C)C1CCCC1 | c1conn1 | 200.219 | 47.0658 | 0.9887 | 5 | 0 | 21 | 73.06 |
CC1=CC2=C(N=NS2)C1C=CCO | CC1=Cc2snnc2C1C=CCO | false | CCCCC1C(C)CC2CCCC21 | C1=Cc2snnc2C1 | 194.259 | 52.5268 | 1.5871 | 4 | 1 | 23 | 46.01 |
O=C(C=CN=C1NN=CS1)C1CN1 | O=C(C=CN=c1[nH]ncs1)C1CN1 | false | CC(CCCC1CCCC1)C1CC1 | O=C(C=CN=c1[nH]ncs1)C1CN1 | 196.235 | 47.9654 | -0.5735 | 5 | 2 | 21 | 80.05 |
C1N=C2NC=CC2OC2=C1N=CS2 | C1=CC2Oc3scnc3CN=C2N1 | false | C1CC2CCC3CCCC3CC2C1 | C1=CC2Oc3scnc3CN=C2N1 | 193.231 | 49.9447 | 0.9195 | 5 | 1 | 20 | 46.51 |
OC1C=CCC1C1=CSC(=N)N1O | N=c1scc(C2CC=CC2O)n1O | false | CC1CCC(C2CCCC2C)C1C | N=c1[nH]c(C2CC=CC2)cs1 | 198.247 | 47.853 | 0.67077 | 5 | 3 | 23 | 69.24 |
CC1CNC2CONC3=NSC1=C23 | CC1CNC2CONc3nsc1c32 | false | CC1CCC2CCCC3CCC1C23 | C1Cc2snc3c2C(CON3)N1 | 197.263 | 50.8474 | 1.248 | 5 | 2 | 24 | 46.18 |
CC1CN1C(=O)CN(C)C(=S)NO | CC1CN1C(=O)CN(C)C(=S)NO | true | CCC(C)C(C)CC(C)C1CC1C | C1CN1 | 203.267 | 51.3252 | -0.5874 | 3 | 2 | 26 | 55.58 |
CC1C=C(NS(=O)(=O)C2CC12)C#C | C#CC1=CC(C)C2CC2S(=O)(=O)N1 | false | CCC1CC(C)C2CC2C(C)(C)C1 | O=S1(=O)NC=CCC2CC21 | 197.259 | 50.0305 | 0.4611 | 2 | 1 | 24 | 46.17 |
NCC1NC1C1C=CC2=C1SC=N2 | NCC1NC1C1C=Cc2ncsc21 | false | CCC1CC1C1CCC2CCCC21 | C1=CC(C2CN2)c2scnc21 | 193.275 | 53.6551 | 0.5526 | 4 | 2 | 24 | 60.85 |
CC(=C)N(N=C)S(=O)(=O)C(C)(C)N | C=NN(C(=C)C)S(=O)(=O)C(C)(C)N | false | CCC(C(C)C)C(C)(C)C(C)(C)C | 205.283 | 53.3882 | 0.4622 | 4 | 1 | 28 | 75.76 | |
CC1(C)CNC(C(=C)C=C)S1(=O)=O | C=CC(=C)C1NCC(C)(C)S1(=O)=O | false | CCC(C)C1CCC(C)(C)C1(C)C | O=S1(=O)CCNC1 | 201.291 | 54.1265 | 0.8513 | 3 | 1 | 28 | 46.17 |
OCC(=N)N1CC2=NC=C(Cl)C=C12 | N=C(CO)N1Cc2ncc(Cl)cc21 | false | CCC(C)C1CC2CCC(C)CC21 | c1cnc2c(c1)NC2 | 197.625 | 50.2425 | 1.02457 | 3 | 2 | 21 | 60.21 |
CC(ON=CCO)C1CS(=O)(=O)C1 | CC(ON=CCO)C1CS(=O)(=O)C1 | true | CCCCCC(C)C1CC(C)(C)C1 | O=S1(=O)CCC1 | 207.251 | 48.2686 | -0.5858 | 5 | 1 | 26 | 75.96 |
CC(CN1SC(C=C1)=NN)N1CC1 | CC(Cn1ccc(=NN)s1)N1CC1 | false | CCC1CCC(CC(C)C2CC2)C1 | N=c1ccn(CCN2CC2)s1 | 198.295 | 53.0944 | 0.0281 | 5 | 1 | 27 | 46.32 |
C=C1OCC2C3C1N2C1=NSN=C31 | C=C1OCC2C3c4nsnc4N2C13 | false | CC1CCC2C3C4CCCC4C2C13 | C=C1OCC2C3c4nsnc4N2C13 | 193.231 | 47.797 | 0.7364 | 5 | 0 | 20 | 38.25 |
CN(C)CC1=CC=C(C#C)S1(=O)=O | C#CC1=CC=C(CN(C)C)S1(=O)=O | false | CCC1CCC(CC(C)C)C1(C)C | O=S1(=O)C=CC=C1 | 197.259 | 52.4728 | 0.3774 | 3 | 0 | 24 | 37.38 |
NC1=CSC2=C1C(O)CC=CC2=O | Nc1csc2c1C(O)CC=CC2=O | false | CC1CCCC(C)C2C(C)CCC12 | O=C1C=CCCc2ccsc21 | 195.243 | 51.7787 | 1.5063 | 4 | 2 | 22 | 63.32 |
O=S1(=O)CC=CC23OCC2CCC13 | O=S1(=O)CC=CC23OCC2CCC31 | false | CC1(C)CCCC23CCC2CCC13 | O=S1(=O)CC=CC23OCC2CCC31 | 200.259 | 48.1218 | 0.5186 | 3 | 0 | 25 | 43.37 |
CCCS(=O)(=O)OC1=CN(O)C=C1 | CCCS(=O)(=O)Oc1ccn(O)c1 | false | CCCC(C)(C)CC1CCC(C)C1 | c1cc[nH]c1 | 205.235 | 46.3223 | 0.844 | 5 | 1 | 24 | 68.53 |
CC(C(C)=O)C(=C)C1=NSNC1=O | C=C(c1ns[nH]c1=O)C(C)C(C)=O | false | CC(C)C(C)C(C)C1CCCC1C | O=c1cns[nH]1 | 198.247 | 51.6137 | 1.0697 | 4 | 1 | 23 | 62.82 |
O=S1(=O)CC2(CC#C)CNCCN12 | C#CCC12CNCCN1S(=O)(=O)C2 | false | CCCC12CCCCC1C(C)(C)C2 | O=S1(=O)CC2CNCCN21 | 200.263 | 49.5435 | -1.0029 | 3 | 1 | 25 | 49.41 |
OC1CS(=O)(=O)C=C2NCC3NC123 | O=S1(=O)C=C2NCC3NC23C(O)C1 | false | CC1CC(C)(C)CC2CCC3CC123 | O=S1(=O)C=C2NCC3NC23CC1 | 202.235 | 45.534 | -2.0691 | 5 | 3 | 23 | 88.34 |
ClC1=C(ONC1=O)C1=CC(=C)C=C1 | C=C1C=CC(c2o[nH]c(=O)c2Cl)=C1 | false | CC1CCC(C2CCC(C)C2C)C1 | C=C1C=CC(c2cc(=O)[nH]o2)=C1 | 195.605 | 50.5957 | 2.1307 | 2 | 1 | 19 | 46 |
C=C1CS(=O)(=O)NOCC1=CC#N | C=C1CS(=O)(=O)NOCC1=CC#N | true | CCCC1CCCC(C)(C)CC1C | C=C1CONS(=O)(=O)CC1=C | 200.219 | 45.7105 | -0.14282 | 4 | 1 | 21 | 79.19 |
C=CS(=O)(=O)C(CC=O)OCC#N | C=CS(=O)(=O)C(CC=O)OCC#N | true | CCCCC(CCC)C(C)(C)CC | 203.219 | 45.1508 | -0.00002 | 5 | 0 | 22 | 84.23 | |
ClC1=C2N(CC3(CC3)N2C=O)C=C1 | O=CN1c2c(Cl)ccn2CC12CC2 | false | CCC1C2C(C)CCC2CC12CC2 | c1cc2n(c1)CC1(CC1)N2 | 196.637 | 49.95 | 1.6505 | 2 | 0 | 22 | 25.24 |
NC1=CSN=C1OC(=O)C=CC=C | C=CC=CC(=O)Oc1nscc1N | false | CCCCC(C)CC1CCCC1C | c1cnsc1 | 196.231 | 51.4984 | 1.3729 | 5 | 1 | 21 | 65.21 |
C1CC1C1=NSC(=C1)N1C=CN=N1 | c1cn(-c2cc(C3CC3)ns2)nn1 | false | C1CCC(C2CCC(C3CC3)C2)C1 | c1cn(-c2cc(C3CC3)ns2)nn1 | 192.247 | 49.006 | 1.6012 | 5 | 0 | 21 | 43.6 |
CS(=O)(=O)NC1=NCC2NCCC12 | CS(=O)(=O)NC1=NCC2NCCC12 | true | CC(C)(C)CC1CCC2CCCC21 | C1=NCC2NCCC12 | 203.267 | 50.1792 | -1.0742 | 4 | 2 | 26 | 70.56 |
CC12NC(=S)NC3(C)CC1C2C3=O | CC12CC3C(C1=O)C3(C)NC(=S)N2 | false | CC1CC2(C)CC3C(C2C)C3(C)C1 | O=C1C2CC3C(NC(=S)N2)C13 | 196.275 | 52.2834 | 0.2003 | 2 | 2 | 25 | 41.13 |
CC=CCC(=O)CN1C=NSC1=N | CC=CCC(=O)Cn1cnsc1=N | false | CCCCC(C)CC1CCCC1C | N=c1[nH]cns1 | 197.263 | 50.3967 | 0.95937 | 5 | 1 | 24 | 58.74 |
CCOCC(NC(N)=S)C(=C)C#C | C#CC(=C)C(COCC)NC(N)=S | false | CCCCC(CC(C)C)C(C)CC | 198.291 | 58.1751 | 0.4141 | 2 | 2 | 27 | 47.28 | |
CC1=C(CO)OC2CC2NC(=S)N1 | CC1=C(CO)OC2CC2NC(=S)N1 | true | CCC1CC2CC2CC(C)CC1C | S=C1NC=COC2CC2N1 | 200.263 | 51.9332 | -0.1546 | 3 | 3 | 25 | 53.52 |
CC(=O)C1C2C(OS1(=O)=O)C2(C)O | CC(=O)C1C2C(OS1(=O)=O)C2(C)O | true | CC(C)C1C2C(CC1(C)C)C2(C)C | O=S1(=O)CC2CC2O1 | 206.219 | 42.3756 | -0.9466 | 5 | 1 | 23 | 80.67 |
CC=C(C1=NN=C(N)C1)S(N)(=O)=O | CC=C(C1=NN=C(N)C1)S(N)(=O)=O | true | CCC(C1CCC(C)C1)C(C)(C)C | C1=NN=CC1 | 202.239 | 50.5386 | -0.7044 | 5 | 2 | 23 | 110.9 |
CC(=NO)C1=CC2=C(C1)OC=C2Cl | CC(=NO)C1=Cc2c(Cl)coc2C1 | false | CCC(C)C1CC2CCC(C)C2C1 | C1=Cc2ccoc2C1 | 197.621 | 50.2945 | 2.7226 | 3 | 1 | 21 | 45.73 |
CC1C(C)(C)C(C)(CN)OS1(=O)=O | CC1C(C)(C)C(C)(CN)OS1(=O)=O | true | CCC1(C)CC(C)(C)C(C)C1(C)C | O=S1(=O)CCCO1 | 207.295 | 50.7072 | 0.4785 | 4 | 1 | 30 | 69.39 |
OC1C2OC3=CS(=O)(=O)CC3(O)C12 | O=S1(=O)C=C2OC3C(O)C3C2(O)C1 | false | CC1C2CC3CC(C)(C)CC3(C)C12 | O=S1(=O)C=C2OC3CC3C2C1 | 204.203 | 41.1894 | -1.6232 | 5 | 2 | 21 | 83.83 |
OCC1NC11CC=COS(=O)(=O)C1 | O=S1(=O)CC2(CC=CO1)NC2CO | false | CCC1CC12CCCCC(C)(C)C2 | O=S1(=O)CC2(CC=CO1)CN2 | 205.235 | 45.3693 | -1.0469 | 5 | 2 | 24 | 85.54 |
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