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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OC=C1N(C=C)C2=C(N=CS2)C1=N | C=CN1C(=CO)C(=N)c2ncsc21 | false | CCC1C(C)C2CCCC2C1CC | C=C1Nc2scnc2C1=N | 193.231 | 52.3305 | 1.87387 | 5 | 2 | 20 | 60.21 |
CC(C)=C1CN=C2SNC(CO)=C12 | CC(C)=C1CN=C2SNC(CO)=C21 | false | CCC1CCC2CCC(C(C)C)C12 | C=C1CN=C2SNC=C12 | 196.275 | 55.5145 | 1.2327 | 4 | 2 | 25 | 44.62 |
CC(C1=NCCN1)C1=NSC(C)=C1 | Cc1cc(C(C)C2=NCCN2)ns1 | false | CC1CCC(C(C)C2CCCC2)C1 | c1cc(CC2=NCCN2)ns1 | 195.291 | 55.5707 | 1.55672 | 4 | 1 | 26 | 37.28 |
O=C1NC2C3CS(=O)(=O)C1(C#C)C23 | C#CC12C(=O)NC3C(CS1(=O)=O)C32 | false | CCC12C(C)CC3C(CC1(C)C)C32 | O=C1NC2C3CS(=O)(=O)C1C32 | 197.215 | 44.2615 | -1.4688 | 3 | 1 | 20 | 63.24 |
CC1C2C=CC(C)NC(=S)N(O)C12 | CC1C=CC2C(C)C2N(O)C(=S)N1 | false | CC1CCC2C(C)C2C(C)C(C)C1 | S=C1NCC=CC2CC2N1 | 198.291 | 54.4032 | 1.1449 | 2 | 2 | 27 | 35.5 |
CC=COC=CC1=NC(C=O)=NS1 | CC=COC=Cc1nc(C=O)ns1 | false | CCCCCCC1CCC(CC)C1 | c1ncsn1 | 196.231 | 50.2295 | 1.8715 | 5 | 0 | 21 | 52.08 |
CN=C1N(O)C(=S)NCC1(C)C#N | CN=C1N(O)C(=S)NCC1(C)C#N | true | CCC1C(C)C(C)CCC1(C)CC | N=C1CCNC(=S)N1 | 198.251 | 51.3052 | 0.12388 | 4 | 2 | 23 | 71.65 |
CCC1C2OCC1C1=C(O2)SC=C1 | CCC1C2OCC1c1ccsc1O2 | false | CCC1C2CCC1C1CCCC1C2 | c1cc2c(s1)OC1CC2CO1 | 196.271 | 51.209 | 2.6066 | 3 | 0 | 25 | 18.46 |
CC1C(NS1(=O)=O)C1(O)C(N)C1O | CC1C(C2(O)C(N)C2O)NS1(=O)=O | false | CC1C(C2(C)C(C)C2C)CC1(C)C | O=S1(=O)CC(C2CC2)N1 | 208.239 | 44.2375 | -2.8906 | 5 | 4 | 25 | 112.65 |
CC1(ON=CC=CS1(=O)=O)C=NO | CC1(C=NO)ON=CC=CS1(=O)=O | false | CCCC1(C)CCCCCC1(C)C | O=S1(=O)C=CC=NOC1 | 204.207 | 46.3203 | 0.1071 | 6 | 1 | 21 | 88.32 |
CC1=CC23CN2C2=NSN=C2C3C1 | CC1=CC23CN2c2nsnc2C3C1 | false | CC1CC2C3CCCC3C3CC23C1 | C1=CC23CN2c2nsnc2C3C1 | 191.259 | 51.101 | 1.5441 | 4 | 0 | 22 | 28.79 |
CCC1=CN2N(O1)C=C(Cl)C2=NN | CCc1cn2c(=NN)c(Cl)cn2o1 | false | CCC1CC2CC(C)C(CC)C2C1 | N=c1ccn2occn12 | 200.629 | 47.2504 | 0.622 | 5 | 1 | 22 | 60.34 |
CC=C1CC(=O)NOC1S(N)(=O)=O | CC=C1CC(=O)NOC1S(N)(=O)=O | true | CCC1CC(C)CCC1C(C)(C)C | C=C1CONC(=O)C1 | 206.223 | 44.4969 | -1.0012 | 4 | 2 | 23 | 98.49 |
CC1(O)C2OS(=O)(=O)C(C=O)=CC12 | CC1(O)C2C=C(C=O)S(=O)(=O)OC21 | false | CCC1CC2C(CC1(C)C)C2(C)C | O=S1(=O)C=CC2CC2O1 | 204.203 | 42.0536 | -0.8214 | 5 | 1 | 21 | 80.67 |
CN=C(N)C(C=O)C1=CC(Cl)=CN1 | CN=C(N)C(C=O)c1cc(Cl)c[nH]1 | false | CCC(C)C(CC)C1CCC(C)C1 | c1cc[nH]c1 | 199.641 | 52.1541 | 0.9376 | 2 | 2 | 23 | 71.24 |
NC1=C(Cl)C2=C(N1)C1C=CC2C1=O | Nc1[nH]c2c(c1Cl)C1C=CC2C1=O | false | CC1CC2C3CCC(C3C)C2C1C | O=C1C2C=CC1c1[nH]ccc12 | 194.621 | 49.8441 | 1.57 | 2 | 2 | 20 | 58.88 |
CC(=C)CC#CC(=O)S(=O)(=O)C=C | C=CS(=O)(=O)C(=O)C#CCC(=C)C | false | CCC(C)(C)C(C)CCCC(C)C | 198.243 | 51.3308 | 1.0409 | 3 | 0 | 23 | 51.21 | |
O=S1(=O)NC=NCCN2CCN=C12 | O=S1(=O)NC=NCCN2CCN=C21 | false | CC1(C)CCCCCC2CCCC21 | O=S1(=O)NC=NCCN2CCN=C21 | 202.239 | 49.2895 | -1.3807 | 5 | 1 | 23 | 74.13 |
NC1C(N)C1C1=C(SC(=O)N1)C#C | C#Cc1sc(=O)[nH]c1C1C(N)C1N | false | CCC1CC(C)CC1C1C(C)C1C | O=c1[nH]c(C2CC2)cs1 | 195.247 | 51.5665 | -0.8305 | 4 | 3 | 22 | 84.9 |
CCC(=C)C(OCCN)S(N)(=O)=O | C=C(CC)C(OCCN)S(N)(=O)=O | false | CCCCC(C(C)CC)C(C)(C)C | 208.283 | 51.3326 | -0.4575 | 4 | 2 | 29 | 95.41 | |
CC(NC=O)=NC1=CC(C=O)=CS1 | CC(=Nc1cc(C=O)cs1)NC=O | false | CCCC(C)CC1CCC(CC)C1 | c1ccsc1 | 196.231 | 51.6752 | 1.3565 | 4 | 1 | 21 | 58.53 |
CC1=CC(=CS1)C(C)(CN)C1CN1 | Cc1cc(C(C)(CN)C2CN2)cs1 | false | CCC(C)(C1CC1)C1CCC(C)C1 | c1cc(CC2CN2)cs1 | 196.319 | 57.2531 | 1.24472 | 3 | 2 | 29 | 47.96 |
O=C1SNN=C1C1NC2(CC2)C=C1 | O=c1s[nH]nc1C1C=CC2(CC2)N1 | false | CC1CCCC1C1CCC2(CC2)C1 | O=c1s[nH]nc1C1C=CC2(CC2)N1 | 195.247 | 49.7164 | 0.5645 | 4 | 2 | 22 | 57.78 |
CS(=O)(=O)C(=N)NC(C=O)C=NO | CS(=O)(=O)C(=N)NC(C=O)C=NO | true | CCCC(CC)CC(C)C(C)(C)C | 207.211 | 45.8367 | -1.41713 | 6 | 3 | 22 | 119.68 | |
NC1=CS(=O)(=O)C(=O)CC11CNC1 | NC1=CS(=O)(=O)C(=O)CC12CNC2 | false | CC1CC2(CCC2)C(C)CC1(C)C | O=C1CC2(C=CS1(=O)=O)CNC2 | 202.235 | 46.1169 | -1.2788 | 5 | 2 | 23 | 89.26 |
CC=NNS(=O)(=O)C1(CC1N)C#C | C#CC1(S(=O)(=O)NN=CC)CC1N | false | CCCCC(C)(C)C1(CC)CC1C | C1CC1 | 201.251 | 50.3779 | -0.9855 | 4 | 2 | 24 | 84.55 |
CCC1COS(=O)(=O)NCC(=O)N1 | CCC1COS(=O)(=O)NCC(=O)N1 | true | CCC1CCC(C)(C)CCC(C)C1 | O=C1CNS(=O)(=O)OCCN1 | 208.239 | 45.0962 | -1.2542 | 4 | 2 | 25 | 84.5 |
COC(C1NCC=C1)C1=CN=NS1 | COC(c1cnns1)C1C=CCN1 | false | CCC(C1CCCC1)C1CCCC1 | C1=CC(Cc2cnns2)NC1 | 197.263 | 50.5897 | 0.7536 | 5 | 1 | 24 | 47.04 |
CN1C=CCC(=O)NC(=C)NC1=S | C=C1NC(=O)CC=CN(C)C(=S)N1 | false | CC1CCCC(C)C(C)CC(C)C1 | C=C1NC(=O)CC=CNC(=S)N1 | 197.263 | 54.5364 | 0.2975 | 2 | 2 | 24 | 44.37 |
O=CC1=C(CC#C)N2CCN=C2S1 | C#CCC1=C(C=O)SC2=NCCN21 | false | CCCC1C(CC)CC2CCCC21 | C1=CN2CCN=C2S1 | 192.243 | 53.139 | 0.8386 | 4 | 0 | 21 | 32.67 |
C1CC#CC2=C(ON=CN1)SN=N2 | C1#Cc2nnsc2ON=CNCC1 | false | C1CCCCC2CCCC2CCC1 | C1#Cc2nnsc2ON=CNCC1 | 194.219 | 48.5267 | 0.205 | 6 | 1 | 19 | 59.4 |
CC1=C(SC=C1)C=C(C=CO)C#C | C#CC(C=CO)=Cc1sccc1C | false | CCCC(CC)CC1CCCC1C | c1ccsc1 | 190.267 | 57.6348 | 3.14482 | 2 | 1 | 23 | 20.23 |
CC1=CC2NS(=O)(=O)C2(N)C(=O)N1 | CC1=CC2NS(=O)(=O)C2(N)C(=O)N1 | true | CC1CC(C)C2(C)C(C1)CC2(C)C | O=C1NC=CC2NS(=O)(=O)C12 | 203.223 | 44.6616 | -2.0234 | 4 | 3 | 22 | 101.29 |
CC1=CCOS(=O)(=O)C1(C)CC=O | CC1=CCOS(=O)(=O)C1(C)CC=O | true | CCCC1(C)C(C)CCCC1(C)C | O=S1(=O)CC=CCO1 | 204.247 | 47.7148 | 0.6404 | 4 | 0 | 25 | 60.44 |
CC1=CC2=C(ONC(=O)OCC2)S1 | Cc1cc2c(s1)ONC(=O)OCC2 | false | CC1CCCC2CC(C)CC2CC1 | O=C1NOc2sccc2CCO1 | 199.231 | 47.8717 | 1.63262 | 4 | 1 | 22 | 47.56 |
COC1=C2CN(C)C(=S)N2C(N)=C1 | COc1cc(N)n2c1CN(C)C2=S | false | CCC1CC(C)C2C(C)C(C)CC12 | S=C1NCc2cccn21 | 197.263 | 54.8594 | 0.6573 | 4 | 1 | 24 | 43.42 |
NC1CC2NC1C1=COS(=O)(=O)C21 | NC1CC2NC1C1=COS(=O)(=O)C12 | false | CC1CC2CC1C1CCC(C)(C)C21 | O=S1(=O)OC=C2C3CCC(N3)C21 | 202.235 | 45.1799 | -1.3297 | 5 | 2 | 23 | 81.42 |
CC1=CC2=C(COC(CN2)C#C)S1 | C#CC1CNc2cc(C)sc2CO1 | false | CCC1CCC2CC(C)CC2CC1 | c1cc2c(s1)COCCN2 | 193.271 | 54.9557 | 2.00042 | 3 | 1 | 24 | 21.26 |
OC1CCC2CS(=O)(=O)NC1CO2 | O=S1(=O)CC2CCC(O)C(CO2)N1 | false | CC1CCC2CCC1CC(C)(C)C2 | O=S1(=O)CC2CCCC(CO2)N1 | 207.251 | 45.6913 | -1.1721 | 4 | 2 | 26 | 75.63 |
CC1ON=C2C=C(NC(N)=S)NC12 | CC1ON=C2C=C(NC(N)=S)NC21 | false | CC(C)CC1CC2CCC(C)C2C1 | C1=CC2=NOCC2N1 | 198.251 | 52.9098 | -0.5925 | 4 | 3 | 23 | 71.67 |
ON=C1NC2(CC1C2)S(=O)(=O)C=O | O=CS(=O)(=O)C12CC(C1)C(=NO)N2 | false | CCC1CC2(C(C)(C)CC)CC1C2 | N=C1NC2CC1C2 | 204.207 | 43.4825 | -0.9114 | 5 | 2 | 21 | 95.83 |
CC1NS(=O)(=O)C(C#C)C(=C)C1O | C#CC1C(=C)C(O)C(C)NS1(=O)=O | false | CCC1C(C)C(C)C(C)CC1(C)C | C=C1CCNS(=O)(=O)C1 | 201.247 | 49.2853 | -0.7732 | 3 | 2 | 24 | 66.4 |
OCC12CS(=O)(=O)CC1(CO2)C=C | C=CC12COC1(CO)CS(=O)(=O)C2 | false | CCC12CCC1(CC)CC(C)(C)C2 | O=S1(=O)CC2COC2C1 | 204.247 | 47.0526 | -0.6515 | 4 | 1 | 25 | 63.6 |
CC(=NN)N1OCC2=C1C(N)=CS2 | CC(=NN)N1OCc2scc(N)c21 | false | CCC(C)C1CCC2CCC(C)C21 | c1cc2c(s1)CON2 | 198.251 | 53.2958 | 0.874 | 5 | 2 | 23 | 76.87 |
CC=C1C(C)=NC(C)=NOS1(=O)=O | CC=C1C(C)=NC(C)=NOS1(=O)=O | true | CCC1C(C)CC(C)CCC1(C)C | C=C1C=NC=NOS1(=O)=O | 202.235 | 49.9798 | 1.0445 | 5 | 0 | 23 | 68.09 |
CN1C(=S)N(C)C2(C#C)C(N)C12C | C#CC12C(N)C1(C)N(C)C(=S)N2C | false | CCC12C(C)C(C)C(C)C1(C)C2C | S=C1NC2CC2N1 | 195.291 | 56.0684 | -0.3799 | 2 | 1 | 26 | 32.5 |
CC=CC1=C(SC(=O)N1)N1CCC1 | CC=Cc1[nH]c(=O)sc1N1CCC1 | false | CCCC1CC(C)CC1C1CCC1 | O=c1[nH]cc(N2CCC2)s1 | 196.275 | 56.4777 | 1.6796 | 3 | 1 | 25 | 36.1 |
CNC1COS(=O)(=O)C(NC)C=C1 | CNC1C=CC(NC)S(=O)(=O)OC1 | false | CCC1CCC(CC)C(C)(C)CC1 | O=S1(=O)CC=CCCO1 | 206.267 | 49.7072 | -0.9639 | 5 | 2 | 27 | 67.43 |
OC1C=CCOC2=CSC=C2C#C1 | OC1C#Cc2cscc2OCC=C1 | false | CC1CCCCC2CCCC2CC1 | C1#Cc2cscc2OCC=CC1 | 192.239 | 51.8388 | 1.4091 | 3 | 1 | 21 | 29.46 |
CCC1(OC1C)C1=CSC(N1)=NC | CCC1(c2csc(=NC)[nH]2)OC1C | false | CCC1CCC(C2(CC)CC2C)C1 | N=c1[nH]c(C2CO2)cs1 | 198.291 | 52.6727 | 1.6307 | 3 | 1 | 27 | 40.68 |
N=C1N=C2CON=CC=C2S1(=O)=O | N=C1N=C2CON=CC=C2S1(=O)=O | true | CC1CC2CCCCCC2C1(C)C | N=C1N=C2CON=CC=C2S1(=O)=O | 199.191 | 46.6085 | -0.30953 | 5 | 1 | 18 | 91.94 |
C=C1NC(=S)NN=CC11CC(=O)C1 | C=C1NC(=S)NN=CC12CC(=O)C2 | false | CC1CCCC2(CC(C)C2)C(C)C1 | C=C1NC(=S)NN=CC12CC(=O)C2 | 195.247 | 53.1754 | 0.3129 | 3 | 2 | 22 | 53.49 |
CS(=O)(=O)N1C2C3CN3CC12C#N | CS(=O)(=O)N1C2C3CN3CC21C#N | false | CCC12CC3CC3C1C2C(C)(C)C | C1C2NC2C2CN12 | 199.235 | 44.1758 | -1.40962 | 4 | 0 | 22 | 63.95 |
COC(C)(CO)C1CN(C1)C(N)=S | COC(C)(CO)C1CN(C(N)=S)C1 | false | CCC(C)(CC)C1CC(C(C)C)C1 | C1CNC1 | 204.295 | 54.3482 | -0.4408 | 3 | 2 | 29 | 58.72 |
CC(C)=C(C)OCCS(=O)(=O)CO | CC(C)=C(C)OCCS(=O)(=O)CO | true | CCC(C)(C)CCCC(C)C(C)C | 208.279 | 50.8726 | 0.6814 | 4 | 1 | 29 | 63.6 | |
NC=CC1=NOC(C1)C1=CSC=C1 | NC=CC1=NOC(c2ccsc2)C1 | false | CCCC1CCC(C2CCCC2)C1 | C1=NOC(c2ccsc2)C1 | 194.259 | 53.5244 | 2.0379 | 4 | 1 | 23 | 47.61 |
CC1C(N)C1NCC1=CN=C(N)S1 | CC1C(N)C1NCc1cnc(N)s1 | false | CC1CCC(CCC2C(C)C2C)C1 | c1ncc(CNC2CC2)s1 | 198.295 | 54.2935 | 0.1605 | 5 | 3 | 27 | 76.96 |
CNC(C)C(OC=O)C1=CN=NS1 | CNC(C)C(OC=O)c1cnns1 | false | CCCC(C(C)CC)C1CCCC1 | c1csnn1 | 201.251 | 48.3207 | 0.3601 | 6 | 1 | 24 | 64.11 |
COC1C(O)C=CCC(C)S1(=O)=O | COC1C(O)C=CCC(C)S1(=O)=O | true | CCC1C(C)CCCC(C)C1(C)C | O=S1(=O)CCC=CCC1 | 206.263 | 48.9426 | 0.083 | 4 | 1 | 27 | 63.6 |
O=C1SN2CC34CC3(NN=C4)C2=N1 | O=c1nc2n(s1)CC13C=NNC21C3 | false | CC1CC2CC34CCCC3(C4)C2C1 | O=c1nc2n(s1)CC13C=NNC21C3 | 194.219 | 46.7297 | -0.5072 | 6 | 1 | 19 | 59.28 |
CC1=CCC2N(N=C)C(=S)NC2=C1 | C=NN1C(=S)NC2=CC(C)=CCC21 | false | CCC1C(C)CC2CC(C)CCC21 | S=C1NC2=CC=CCC2N1 | 193.275 | 57.3667 | 1.3946 | 2 | 1 | 24 | 27.63 |
NN=CNC(=S)NC1=CCCC=C1 | NN=CNC(=S)NC1=CCCC=C1 | true | CCCCC(C)CC1CCCCC1 | C1=CCCC=C1 | 196.279 | 58.0058 | 0.5864 | 3 | 3 | 25 | 62.44 |
CNC12CC1NN1C(=S)NCC21C | CNC12CC1NN1C(=S)NCC12C | false | CCC12CC1CC1C(C)CCC12C | S=C1NCC2C3CC3NN12 | 198.295 | 54.1761 | -0.8161 | 3 | 3 | 27 | 39.33 |
OC(=O)C1=CN2C(O)=CSC2=NC1 | O=C(O)C1=CN2C(O)=CSC2=NC1 | false | CC(C)C1CCC2CCC(C)C2C1 | C1=CN2C=CSC2=NC1 | 198.203 | 48.1626 | 0.7302 | 5 | 2 | 19 | 73.13 |
CCN=C1SN=C2N1CCCN2C | CCN=c1snc2n1CCCN2C | false | CCCC1CCC2C(C)CCCC12 | N=c1snc2n1CCCN2 | 198.295 | 54.095 | 0.7051 | 5 | 0 | 27 | 33.42 |
CC(CO)C(C=CCN)S(O)(=O)=O | CC(CO)C(C=CCN)S(=O)(=O)O | false | CCCCC(C(C)CC)C(C)(C)C | 209.267 | 49.7808 | -0.6139 | 4 | 3 | 28 | 100.62 | |
CC1=NSC(=N1)C(O)(C#C)C(O)=O | C#CC(O)(C(=O)O)c1nc(C)ns1 | false | CCC(C)(C(C)C)C1CCC(C)C1 | c1ncsn1 | 198.203 | 45.0116 | -0.24808 | 5 | 2 | 19 | 83.31 |
O=C1CNN2C=CN=C2OS1(=O)=O | O=C1CNn2ccnc2OS1(=O)=O | false | CC1CCC2CCCC2CC1(C)C | O=C1CNn2ccnc2OS1(=O)=O | 203.179 | 41.0095 | -1.3246 | 7 | 1 | 18 | 90.29 |
CN1N=C(C)OCC(O)CNC1=S | CC1=NN(C)C(=S)NCC(O)CO1 | false | CC1CCC(C)CC(C)C(C)CC1 | S=C1NCCCOC=NN1 | 203.267 | 53.4315 | -0.4828 | 4 | 2 | 26 | 57.09 |
CC(C)=COC1C(C)(O)CS1(=O)=O | CC(C)=COC1C(C)(O)CS1(=O)=O | true | CC(C)CCC1C(C)(C)CC1(C)C | O=S1(=O)CCC1 | 206.263 | 48.7146 | 0.4322 | 4 | 1 | 27 | 63.6 |
CC1(CCS1(=O)=O)C(C=C)C1CO1 | C=CC(C1CO1)C1(C)CCS1(=O)=O | false | CCC(C1CC1)C1(C)CCC1(C)C | O=S1(=O)CCC1CC1CO1 | 202.275 | 50.2358 | 0.7646 | 3 | 0 | 27 | 46.67 |
CC1=CS(=O)(=O)NC(CO)=NN=C1 | CC1=CS(=O)(=O)NC(CO)=NN=C1 | true | CCC1CCCC(C)CC(C)(C)C1 | O=S1(=O)C=CC=NN=CN1 | 203.223 | 48.8253 | -0.8002 | 5 | 2 | 22 | 91.12 |
CC(NCCCOC=O)S(C)(=O)=O | CC(NCCCOC=O)S(C)(=O)=O | true | CCCCCCCC(C)C(C)(C)C | 209.267 | 48.9415 | -0.4703 | 5 | 1 | 28 | 72.47 | |
NC1=CSC(C2NC2C=NO)=C1Cl | Nc1csc(C2NC2C=NO)c1Cl | false | CCCC1CC1C1CCC(C)C1C | c1csc(C2CN2)c1 | 217.681 | 53.6846 | 1.4566 | 5 | 3 | 21 | 80.55 |
CC(C=C)S(=O)(=O)C1(C)OCCO1 | C=CC(C)S(=O)(=O)C1(C)OCCO1 | false | CCC(C)C(C)(C)C1(C)CCCC1 | C1COCO1 | 206.263 | 48.8878 | 0.6962 | 4 | 0 | 27 | 52.6 |
NC(=S)N1CC=CC2(CC=C)CC12 | C=CCC12C=CCN(C(N)=S)C1C2 | false | CCCC12CCCC(C(C)C)C1C2 | C1=CC2CC2NC1 | 194.303 | 58.2834 | 1.4366 | 1 | 1 | 27 | 29.26 |
S=C1NCC(=NCC#N)N1C1CC1 | N#CCN=C1CNC(=S)N1C1CC1 | false | CCCCC1CCC(C)C1C1CC1 | N=C1CNC(=S)N1C1CC1 | 194.263 | 53.3767 | 0.26098 | 3 | 1 | 23 | 51.42 |
CNC(=O)C(C)ON=C1NC=CS1 | CNC(=O)C(C)ON=c1[nH]ccs1 | false | CCC(C)C(C)CCC1CCCC1 | N=c1[nH]ccs1 | 201.251 | 48.8464 | 0.043 | 4 | 2 | 24 | 66.48 |
NS(=O)(=O)C(NC=N)C1CCC1=O | N=CNC(C1CCC1=O)S(N)(=O)=O | false | CCCC(C1CCC1C)C(C)(C)C | O=C1CCC1 | 205.239 | 46.5456 | -1.22323 | 4 | 3 | 24 | 113.11 |
CNC1C2CC3=C(Cl)C(Cl)=C(S3)C12 | CNC1C2Cc3sc(c(Cl)c3Cl)C21 | false | CCC1C2CC3CC(C(C)C3C)C12 | c1cc2sc1CC1CC21 | 234.151 | 57.1217 | 2.9124 | 2 | 1 | 22 | 12.03 |
NC1=CN=CC(NC(=N)C=C)=C1Cl | C=CC(=N)Nc1cncc(N)c1Cl | false | CCC(C)CC1CCCC(C)C1C | c1ccncc1 | 196.641 | 55.2058 | 1.89237 | 3 | 3 | 22 | 74.79 |
CC1OC1C(CNS(C)(=O)=O)C=O | CC1OC1C(C=O)CNS(C)(=O)=O | false | CCC(CCC(C)(C)C)C1CC1C | C1CO1 | 207.251 | 46.7355 | -0.862 | 4 | 1 | 26 | 75.77 |
CC(C#C)C1CNS(=O)(=O)CCN1 | C#CC(C)C1CNS(=O)(=O)CCN1 | false | CCC(C)C1CCCC(C)(C)CC1 | O=S1(=O)CCNCCN1 | 202.279 | 51.5772 | -0.8531 | 3 | 2 | 27 | 58.2 |
CC(C)(N)C(N)CC1=NSC=C1Cl | CC(C)(N)C(N)Cc1nscc1Cl | false | CC1CCCC1CC(C)C(C)(C)C | c1cnsc1 | 219.741 | 57.0698 | 1.4036 | 4 | 2 | 27 | 64.93 |
CN1C(C)=C(CN)CCCS1(=O)=O | CC1=C(CN)CCCS(=O)(=O)N1C | false | CCC1CCCC(C)(C)C(C)C1C | O=S1(=O)CCCC=CN1 | 204.295 | 52.5382 | 0.2745 | 3 | 1 | 29 | 63.4 |
CC1=CC(Cl)=C(N1)C1NC1CC#C | C#CCC1NC1c1[nH]c(C)cc1Cl | false | CCCC1CC1C1CC(C)CC1C | c1c[nH]c(C2CN2)c1 | 194.665 | 53.6544 | 2.01272 | 1 | 2 | 24 | 37.73 |
CC(=O)CCC(C)(C)NNC(N)=S | CC(=O)CCC(C)(C)NNC(N)=S | true | CC(C)CCC(C)(C)CCC(C)C | 203.311 | 57.0508 | 0.472 | 3 | 3 | 30 | 67.15 | |
NCC=CN1N=CCCOS1(=O)=O | NCC=CN1N=CCCOS1(=O)=O | true | CCCCC1CCCCCC1(C)C | O=S1(=O)NN=CCCO1 | 205.239 | 48.0142 | -0.5883 | 5 | 1 | 24 | 84.99 |
CC12CC3CN1C2C1CNC(=S)N31 | CC12CC3CN1C2C1CNC(=S)N31 | true | CC1CCC2C1C1CC3C2C3(C)C1 | S=C1NCC2C3C4CC(CN43)N12 | 195.291 | 53.5317 | -0.2261 | 2 | 1 | 26 | 18.28 |
CN(C(C1CC1)=C(C)C)S(N)(=O)=O | CC(C)=C(C1CC1)N(C)S(N)(=O)=O | false | CC(C)C(C1CC1)C(C)C(C)(C)C | C1CC1 | 204.295 | 51.9682 | 0.8256 | 2 | 1 | 29 | 63.4 |
ONC(=O)C=NNC1CCS1(=O)=O | O=C(C=NNC1CCS1(=O)=O)NO | false | CCC(C)CCCC1CCC1(C)C | O=S1(=O)CCC1 | 207.211 | 43.7487 | -1.7882 | 6 | 3 | 22 | 107.86 |
CC=C1COC(=O)C2=CSC(O)=C12 | CC=C1COC(=O)c2csc(O)c21 | false | CCC1CCC(C)C2CCC(C)C12 | C=C1COC(=O)c2cscc21 | 196.227 | 49.9173 | 2.0274 | 4 | 1 | 21 | 46.53 |
NC(=S)NC12C(O)C1C=CC2C#N | N#CC1C=CC2C(O)C12NC(N)=S | false | CCC1CCC2C(C)C12CC(C)C | C1=CC2CC2C1 | 195.247 | 50.3919 | -0.74132 | 3 | 3 | 22 | 82.07 |
C=NNCC12CS(=O)(=O)OCC1O2 | C=NNCC12CS(=O)(=O)OCC1O2 | true | CCCCC12CC1CCC(C)(C)C2 | O=S1(=O)CC2OC2CO1 | 206.223 | 44.8945 | -1.3108 | 6 | 1 | 23 | 80.29 |
OC1=C(C=NS1)N1CC2CC1C=C2 | Oc1sncc1N1CC2C=CC1C2 | false | CC1CCCC1C1CC2CCC1C2 | C1=CC2CC1CN2c1cnsc1 | 194.259 | 52.1598 | 1.6134 | 4 | 1 | 23 | 36.36 |
NC1(COC1)C1=NC2=C(OCC2)S1 | NC1(c2nc3c(s2)OCC3)COC1 | false | CC1(C2CC3CCCC3C2)CCC1 | C1Cc2nc(C3COC3)sc2O1 | 198.247 | 47.9974 | 0.2622 | 5 | 1 | 23 | 57.37 |
CN1C2=CCOC2=CN(C=N)C1=S | CN1C(=S)N(C=N)C=C2OCC=C21 | false | CCC1CC2CCCC2C(C)C1C | S=C1NC=C2OCC=C2N1 | 195.247 | 53.1017 | 0.88127 | 3 | 1 | 22 | 39.56 |
O=S1(=O)C2OC3CC4C2CNC14C3 | O=S1(=O)C2OC3CC4C2CNC41C3 | false | CC1(C)C2CC3CC4C2CCC41C3 | O=S1(=O)C2OC3CC4C2CNC41C3 | 201.247 | 44.5285 | -0.5346 | 4 | 1 | 24 | 55.4 |
NC12C(O)C1N1CC2NS(=O)(=O)C1 | NC12C3CN(CS(=O)(=O)N3)C1C2O | false | CC1C2C3CC(CC(C)(C)C3)C12C | O=S1(=O)CN2CC(N1)C1CC12 | 205.239 | 44.1297 | -2.9983 | 5 | 3 | 24 | 95.66 |
CC(=O)NCC1C(C#N)N1C(N)=S | CC(=O)NCC1C(C#N)N1C(N)=S | true | CCC1C(CCC(C)C)C1C(C)C | C1CN1 | 198.251 | 50.4971 | -1.05752 | 3 | 2 | 23 | 81.92 |
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