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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
COS(=O)(=O)C(C)(N)CC#CCO | COS(=O)(=O)C(C)(N)CC#CCO | true | CCCCCC(C)(C)C(C)(C)CC | 207.251 | 48 | -0.9767 | 5 | 2 | 26 | 89.62 | |
CC1=CCN(C1)NS(=O)(=O)C=CN | CC1=CCN(NS(=O)(=O)C=CN)C1 | false | CCCC(C)(C)CC1CCC(C)C1 | C1=CCNC1 | 203.267 | 50.7129 | -0.4874 | 4 | 2 | 26 | 75.43 |
CN1C=C(SC1=NO)C1(O)CC1N | Cn1cc(C2(O)CC2N)sc1=NO | false | CCC1CC(C2(C)CC2C)CC1C | N=c1[nH]cc(C2CC2)s1 | 201.251 | 47.1287 | -0.7049 | 6 | 3 | 24 | 83.77 |
N1C=C(C=NOC=N1)C1=NC=CS1 | c1csc(-c2cnocn[nH]c2)n1 | false | C1CCCC(C2CCCC2)CCC1 | c1csc(-c2cnocn[nH]c2)n1 | 194.219 | 47.3847 | 1.6456 | 5 | 1 | 19 | 67.6 |
CC1(OCC(=O)CC1=O)S(C)(=O)=O | CC1(S(C)(=O)=O)OCC(=O)CC1=O | false | CC1CCC(C)(C(C)(C)C)C(C)C1 | O=C1COCC(=O)C1 | 206.219 | 43.8318 | -0.6943 | 5 | 0 | 23 | 77.51 |
CC1C(NC(N)=S)C=CC1(N)CO | CC1C(NC(N)=S)C=CC1(N)CO | true | CCC1(C)CCC(CC(C)C)C1C | C1=CCCC1 | 201.295 | 56.0173 | -0.9161 | 3 | 4 | 28 | 84.3 |
NCC1=C2OS(=O)(=O)CC2OCC1 | NCC1=C2OS(=O)(=O)CC2OCC1 | true | CCC1CCCC2CC(C)(C)CC12 | O=S1(=O)CC2OCCC=C2O1 | 205.235 | 45.3092 | -0.6519 | 5 | 1 | 24 | 78.62 |
CCNC1C(CNC1=O)S(O)(=O)=O | CCNC1C(=O)NCC1S(=O)(=O)O | false | CCCC1C(C)CCC1C(C)(C)C | O=C1CCCN1 | 208.239 | 45.811 | -1.6493 | 4 | 3 | 25 | 95.5 |
C=CC1(NC(=S)N2CC2C1=C)C#C | C#CC1(C=C)NC(=S)N2CC2C1=C | false | CCC1(CC)CC(C)C2CC2C1C | C=C1CNC(=S)N2CC12 | 190.271 | 57.1287 | 0.6729 | 1 | 1 | 23 | 15.04 |
ON=C1NC=CC2(NC12)S(O)(=O)=O | O=S(=O)(O)C12C=CNC(=NO)C1N2 | false | CCC1CCCC2(C(C)(C)C)CC12 | N=C1NC=CC2NC12 | 205.195 | 42.7005 | -1.5531 | 5 | 4 | 20 | 120.93 |
CC1C2C(CCN)C1C1=CSC=C21 | CC1C2c3cscc3C1C2CCN | false | CCCC1C2C(C)C1C1CCCC12 | c1scc2c1C1CC2C1 | 193.315 | 56.1264 | 2.5436 | 2 | 1 | 28 | 26.02 |
OC1(CC2OS(=O)(=O)CCC12)C#N | N#CC1(O)CC2OS(=O)(=O)CCC21 | false | CCC1(C)CC2CC(C)(C)CCC21 | O=S1(=O)CCC2CCC2O1 | 203.219 | 41.9466 | -0.62032 | 5 | 1 | 22 | 87.39 |
C=CC1=CCN2C1CC(=N)NC2=S | C=CC1=CCN2C(=S)NC(=N)CC12 | false | CCC1CCC2C(C)CC(C)CC12 | N=C1CC2C=CCN2C(=S)N1 | 193.275 | 56.8514 | 1.03847 | 2 | 2 | 24 | 39.12 |
NN=CC1C2CS(=O)(=O)N(C=C)N12 | C=CN1N2C(C=NN)C2CS1(=O)=O | false | CCCC1C2CC(C)(C)C(CC)C12 | O=S1(=O)CC2CN2N1 | 202.239 | 47.9172 | -1.3124 | 5 | 1 | 23 | 78.77 |
CC1CC1C1=C(CCO)C(O)=CS1 | CC1CC1c1scc(O)c1CCO | false | CCCC1C(C)CCC1C1CC1C | c1csc(C2CC2)c1 | 198.287 | 53.2956 | 2.1119 | 3 | 2 | 27 | 40.46 |
CC1OC2C1C1=C(SN=N1)C2CO | CC1OC2C(CO)c3snnc3C12 | false | CCC1C2CCCC2C2C(C)CC12 | C1c2snnc2C2COC12 | 198.247 | 46.8118 | 0.4985 | 5 | 1 | 23 | 55.24 |
CC1=CCN(CC1O)S(=O)(=O)CO | CC1=CCN(S(=O)(=O)CO)CC1O | false | CCC(C)(C)C1CCC(C)C(C)C1 | C1=CCNCC1 | 207.251 | 47.3424 | -1.1112 | 4 | 2 | 26 | 77.84 |
CC#CC1CN(C)C(=O)N1C(N)=S | CC#CC1CN(C)C(=O)N1C(N)=S | true | CCCC1CC(C)C(C)C1C(C)C | O=C1NCCN1 | 197.263 | 53.8884 | -0.0107 | 2 | 1 | 24 | 49.57 |
CC(C)=C1COCC2=C1C(C)=CS2 | CC(C)=C1COCc2scc(C)c21 | false | CC(C)C1CCCC2CCC(C)C21 | C=C1COCc2sccc21 | 194.299 | 56.98 | 3.38012 | 2 | 0 | 27 | 9.23 |
NN1C(CC(=C)CS1(=O)=O)=CC#C | C#CC=C1CC(=C)CS(=O)(=O)N1N | false | CCCC1CC(C)CC(C)(C)C1C | C=C1CC(=C)NS(=O)(=O)C1 | 198.247 | 50.4862 | -0.0311 | 3 | 1 | 23 | 63.4 |
OC1CC2C(C1)N2NS(=O)(=O)C#N | N#CS(=O)(=O)NN1C2CC(O)CC21 | false | CCC(C)(C)CC1C2CC(C)CC21 | C1CC2NC2C1 | 203.223 | 42.3243 | -1.49062 | 5 | 2 | 22 | 93.2 |
CC12COC(CC3=CSN=C13)C2N | CC12COC(Cc3csnc31)C2N | false | CC1C2CCC1(C)C1CCCC1C2 | c1snc2c1CC1CC2CO1 | 196.275 | 50.8854 | 0.683 | 4 | 1 | 25 | 48.14 |
CC(OC1=CSC=C1)C(=C)C(N)=N | C=C(C(=N)N)C(C)Oc1ccsc1 | false | CC(C)C(C)C(C)CC1CCCC1 | c1ccsc1 | 196.275 | 55.4631 | 2.00757 | 3 | 2 | 25 | 59.1 |
CC(=N)N1SC2=NN=CC(=O)C2=C1 | CC(=N)n1cc2c(=O)cnnc-2s1 | false | CC(C)C1CC2CCCC(C)C2C1 | O=c1cnnc2s[nH]cc1-2 | 194.219 | 49.5897 | 0.64987 | 6 | 1 | 19 | 71.63 |
CC#CC1=C(NC(=S)NC1)C1CN1 | CC#CC1=C(C2CN2)NC(=S)NC1 | false | CCCC1CCC(C)CC1C1CC1 | S=C1NCC=C(C2CN2)N1 | 193.275 | 56.0031 | -0.2867 | 2 | 3 | 24 | 46 |
CC(C)(C)C1=CC2=C(S1)C=CCO2 | CC(C)(C)c1cc2c(s1)C=CCO2 | false | CC(C)(C)C1CC2CCCCC2C1 | C1=Cc2sccc2OC1 | 194.299 | 57.548 | 3.4512 | 2 | 0 | 27 | 9.23 |
ON=C1C2C(CC1O)C1=NSC=C21 | ON=C1C(O)CC2c3nscc3C12 | false | CCC1C(C)CC2C3CCCC3C12 | N=C1CCC2c3nscc3C12 | 196.231 | 47.4413 | 0.9187 | 5 | 2 | 21 | 65.71 |
OCC1(O)CS(=O)(=O)C1NCC=C | C=CCNC1C(O)(CO)CS1(=O)=O | false | CCCCC1C(C)(C)CC1(C)CC | O=S1(=O)CCC1 | 207.251 | 47.8101 | -1.7601 | 5 | 3 | 26 | 86.63 |
CC1C2C3CS(=O)(=O)NN3C(=N)N12 | CC1C2C3CS(=O)(=O)NN3C(=N)N12 | true | CC1C2CC(C)(C)CC2C2C(C)C12 | N=C1N2CC2C2CS(=O)(=O)NN12 | 202.239 | 45.3652 | -1.47393 | 3 | 2 | 23 | 76.27 |
C1C2N1CCN=CNC1=CSC2=N1 | C1=NCCN2CC2c2nc(cs2)N1 | false | C1CCC2CCC(C2)C2CC2CC1 | C1=NCCN2CC2c2nc(cs2)N1 | 194.263 | 53.4097 | 0.9536 | 5 | 1 | 23 | 40.29 |
C1C2C3NC3C3C2N3C2=C1N=NS2 | C1c2nnsc2N2C3C1C1NC1C32 | false | C1CC2CC3C4CC4C4C(C2C1)C34 | C1c2nnsc2N2C3C1C1NC1C32 | 192.247 | 47.8697 | -0.3784 | 5 | 1 | 21 | 50.73 |
CC(=C)NC1=NS(=O)(=O)CC(=O)O1 | C=C(C)NC1=NS(=O)(=O)CC(=O)O1 | false | CC(C)CC1CC(C)CC(C)(C)C1 | O=C1CS(=O)(=O)N=CO1 | 204.207 | 45.2635 | -0.6478 | 5 | 1 | 21 | 84.83 |
CNCC(=O)CCS(=O)(=O)C(C)=C | C=C(C)S(=O)(=O)CCC(=O)CNC | false | CCCC(C)CCC(C)(C)C(C)C | 205.279 | 52.1515 | 0.1134 | 4 | 1 | 28 | 63.24 | |
COCON1C=CC(=NN)C(Cl)=C1 | COCOn1ccc(=NN)c(Cl)c1 | false | CCCCC1CCC(CC)C(C)C1 | N=c1cc[nH]cc1 | 203.629 | 47.6484 | -0.0516 | 5 | 1 | 23 | 61.77 |
CC1C2C(N3CC2(C)C3C)S1(=O)=O | CC1N2CC1(C)C1C(C)S(=O)(=O)C12 | false | CC1C2C(C3CC2(C)C3C)C1(C)C | O=S1(=O)CC2C3CN(C3)C21 | 201.291 | 49.9348 | 0.4696 | 3 | 0 | 28 | 37.38 |
NC1C2CCC1(N)C1=C2C(N)=CS1 | Nc1csc2c1C1CCC2(N)C1N | false | CC1CCC2C1C1CCC2(C)C1C | c1cc2c(s1)C1CCC2C1 | 195.291 | 54.5472 | 0.7026 | 4 | 3 | 26 | 78.06 |
COCC1=C(Cl)C(C)=C2CCCN12 | COCc1c(Cl)c(C)c2n1CCC2 | false | CCCC1C(C)C(C)C2CCCC12 | c1cc2n(c1)CCC2 | 199.681 | 53.213 | 2.54252 | 2 | 0 | 27 | 14.16 |
NC1CCCC2=C(C1)N=C(CO)S2 | NC1CCCc2sc(CO)nc2C1 | false | CCC1CC2CCCC(C)CC2C1 | c1nc2c(s1)CCCCC2 | 198.291 | 52.6542 | 0.8415 | 4 | 2 | 27 | 59.14 |
N=C1N=CON1C1=C(SC=N1)C#C | C#Cc1scnc1-n1ocnc1=N | false | CCC1CCCC1C1CCCC1C | N=c1ncon1-c1cscn1 | 192.203 | 45.2917 | 0.38257 | 6 | 1 | 17 | 67.7 |
OS(=O)(=O)CC12CC1NC(=N)OC2 | N=C1NC2CC2(CS(=O)(=O)O)CO1 | false | CC1CCC2(CC(C)(C)C)CC2C1 | N=C1NC2CC2CO1 | 206.223 | 44.068 | -0.81253 | 4 | 3 | 23 | 99.48 |
OCC1CN2CCNS(=O)(=O)CC12 | O=S1(=O)CC2C(CO)CN2CCN1 | false | CCC1CC2CCCC(C)(C)CC12 | O=S1(=O)CC2CCN2CCN1 | 206.267 | 47.7263 | -1.7879 | 4 | 2 | 27 | 69.64 |
CC(C)C1CCCOC2=C1C=NS2 | CC(C)C1CCCOc2sncc21 | false | CC(C)C1CCCCC2CCCC21 | c1nsc2c1CCCCO2 | 197.303 | 54.422 | 3.0553 | 3 | 0 | 28 | 22.12 |
CCC1=C(OCCC=CC)SC=N1 | CC=CCCOc1scnc1CC | false | CCCCCCC1CCCC1CC | c1cscn1 | 197.303 | 56.418 | 3.0505 | 3 | 0 | 28 | 22.12 |
NC1=CC=C(S1)C(=O)C1(O)CC1O | Nc1ccc(C(=O)C2(O)CC2O)s1 | false | CC1CCC(C(C)C2(C)CC2C)C1 | O=C(c1cccs1)C1CC1 | 199.231 | 48.6355 | 0.0087 | 5 | 3 | 22 | 83.55 |
OC12CNS(=O)(=O)C11C2NCC1=C | C=C1CNC2C3(O)CNS(=O)(=O)C123 | false | CC1CCC2C3(C)CCC(C)(C)C123 | C=C1CNC2C3CNS(=O)(=O)C132 | 202.235 | 45.534 | -2.0691 | 4 | 3 | 23 | 78.43 |
CC(N)CON1CC(C=C)S1(=O)=O | C=CC1CN(OCC(C)N)S1(=O)=O | false | CCC1CC(CCC(C)C)C1(C)C | O=S1(=O)CCN1 | 206.267 | 49.2122 | -0.5348 | 4 | 1 | 27 | 72.63 |
CN1C=C(CC2OCC2N)SC1=N | Cn1cc(CC2OCC2N)sc1=N | false | CC1CC(CC2CCC2C)CC1C | N=c1[nH]cc(CC2CCO2)s1 | 199.279 | 50.5641 | -0.16533 | 5 | 2 | 26 | 64.03 |
CC1=C(OCC(C)(C)C#N)C=NS1 | Cc1sncc1OCC(C)(C)C#N | false | CCC(C)(C)CCC1CCCC1C | c1cnsc1 | 196.275 | 51.74 | 2.3801 | 4 | 0 | 25 | 45.91 |
OC1=C2SC3=C1C1C(CC21)C3C#C | C#CC1c2sc3c(O)c2C2C3CC12 | false | CCC1C2CC3C(C)C2C2C3CC12 | c1c2sc3c1C1C(C3)CC21 | 188.251 | 51.1468 | 2.3848 | 2 | 1 | 21 | 20.23 |
CCS(=O)(=O)C1(O)CCC(C)C1=O | CCS(=O)(=O)C1(O)CCC(C)C1=O | true | CCC(C)(C)C1(C)CCC(C)C1C | O=C1CCCC1 | 206.263 | 47.8156 | 0.1087 | 4 | 1 | 27 | 71.44 |
COC(=O)C=CN(C)C1=NC=CS1 | COC(=O)C=CN(C)c1nccs1 | false | CCC(C)CCC(C)C1CCCC1 | c1cscn1 | 198.247 | 51.673 | 1.266 | 5 | 0 | 23 | 42.43 |
C=CC1CC(O1)S(=O)(=O)ONC=N | C=CC1CC(S(=O)(=O)ONC=N)O1 | false | CCCCC(C)(C)C1CC(CC)C1 | C1COC1 | 206.223 | 45.3992 | -0.25453 | 5 | 2 | 23 | 88.48 |
CN1C=CC(C)(C2CN2)N(C)C1=S | CN1C=CC(C)(C2CN2)N(C)C1=S | true | CC1CCC(C)(C2CC2)C(C)C1C | S=C1NC=CC(C2CN2)N1 | 197.307 | 57.4597 | 0.3927 | 2 | 1 | 28 | 28.42 |
CC(C)=CC1CC(CNC(N)=S)N1 | CC(C)=CC1CC(CNC(N)=S)N1 | true | CC(C)CCC1CC(CC(C)C)C1 | C1CNC1 | 199.323 | 59.5478 | 0.5163 | 2 | 3 | 30 | 50.08 |
C(OC1=CSN=N1)C1CC1C1CO1 | c1snnc1OCC1CC1C1CO1 | false | C1CCC(CCC2CC2C2CC2)C1 | c1snnc1OCC1CC1C1CO1 | 198.247 | 46.741 | 0.9518 | 5 | 0 | 23 | 47.54 |
OCC1=NC=C(S1)C1(O)CCCC1 | OCc1ncc(C2(O)CCCC2)s1 | false | CCC1CCC(C2(C)CCCC2)C1 | c1ncc(C2CCCC2)s1 | 199.275 | 50.4016 | 1.397 | 4 | 2 | 26 | 53.35 |
NC(N)=C1C=C2CCC=C2S1(=O)=O | NC(N)=C1C=C2CCC=C2S1(=O)=O | true | CC(C)C1CC2CCCC2C1(C)C | C=C1C=C2CCC=C2S1(=O)=O | 198.247 | 49.7206 | 0.1054 | 4 | 2 | 23 | 86.18 |
O=C1C2=CSC=C2C2CC=CC=C12 | O=C1C2=CC=CCC2c2cscc21 | false | CC1C2CCCCC2C2CCCC12 | O=C1C2=CC=CCC2c2cscc21 | 188.251 | 53.2305 | 2.9143 | 2 | 0 | 21 | 17.07 |
COC12CS(=O)(=O)CC1C2(O)CO | COC12CS(=O)(=O)CC1C2(O)CO | true | CCC1(C)C2CC(C)(C)CC21CC | O=S1(=O)CC2CC2C1 | 208.235 | 43.9194 | -1.8468 | 5 | 2 | 25 | 83.83 |
CCNS(=O)(=O)CC(C)N(N)C=N | CCNS(=O)(=O)CC(C)N(N)C=N | true | CCCC(C)(C)CC(C)C(C)CC | 208.287 | 51.7356 | -0.90303 | 4 | 3 | 29 | 99.28 | |
C1CN=C2N(C1)NCC1=C2N=CS1 | c1nc2c(s1)CNN1CCCN=C21 | false | C1CCC2C(C1)CCC1CCCC12 | c1nc2c(s1)CNN1CCCN=C21 | 194.263 | 51.6807 | 0.6136 | 5 | 1 | 23 | 40.52 |
CCC1=CC(C2CC2CN)=C(O)S1 | CCc1cc(C2CC2CN)c(O)s1 | false | CCC1CC(C)C(C2CC2CC)C1 | c1cc(C2CC2)cs1 | 197.303 | 55.2642 | 2.0783 | 3 | 2 | 28 | 46.25 |
CC(=N)N1NC2=CSC(O)=C2C1=C | C=C1c2c(csc2O)NN1C(C)=N | false | CC(C)C1CC2CCC(C)C2C1C | C=C1NNc2cscc21 | 195.247 | 53.8802 | 2.06407 | 4 | 3 | 22 | 59.35 |
O=C1NC2=C(CC(CC3CN3)=C2)S1 | O=c1[nH]c2c(s1)CC(CC1CN1)=C2 | false | CC1CC2CC(CC3CC3)CC2C1 | O=c1[nH]c2c(s1)CC(CC1CN1)=C2 | 194.259 | 53.0284 | 0.7378 | 3 | 2 | 23 | 54.8 |
CN(N)C(=S)N(C)NC1CCC=C1 | CN(N)C(=S)N(C)NC1C=CCC1 | false | CC(C)C(C)C(C)CC1CCCC1 | C1=CCCC1 | 200.311 | 57.6091 | 0.2318 | 3 | 2 | 29 | 44.53 |
CCCN(OCC1CO1)S(N)(=O)=O | CCCN(OCC1CO1)S(N)(=O)=O | true | CCCC(CCC1CC1)C(C)(C)C | C1CO1 | 210.255 | 45.7962 | -0.7677 | 4 | 1 | 27 | 85.16 |
CC1OCCCN(N)S(=O)(=O)C=C1 | CC1C=CS(=O)(=O)N(N)CCCO1 | false | CC1CCCCC(C)C(C)(C)CC1 | O=S1(=O)C=CCOCCCN1 | 206.267 | 48.9842 | -0.1856 | 4 | 1 | 27 | 72.63 |
CCCC1(C)C(N1CC)S(C)(=O)=O | CCCC1(C)C(S(C)(=O)=O)N1CC | false | CCCC1(C)C(CC)C1C(C)(C)C | C1CN1 | 205.323 | 54.3248 | 1.2514 | 3 | 0 | 32 | 37.15 |
CCOCS(=O)(=O)N1CC(N)C=C1 | CCOCS(=O)(=O)N1C=CC(N)C1 | false | CCCCC(C)(C)C1CCC(C)C1 | C1=CNCC1 | 206.267 | 49.2342 | -0.5332 | 4 | 1 | 27 | 72.63 |
CC1C2N(C)C(=S)NN=C2CC1=O | CC1C(=O)CC2=NNC(=S)N(C)C21 | false | CC1CCC2CC(C)C(C)C2C1C | O=C1CC2=NNC(=S)NC2C1 | 197.263 | 53.5077 | 0.1398 | 3 | 1 | 24 | 44.7 |
CC12OC1S(=O)(=O)COCC2(C)C | CC1(C)COCS(=O)(=O)C2OC21C | false | CC1(C)CCCC(C)(C)C2(C)CC12 | O=S1(=O)COCCC2OC21 | 206.263 | 46.7978 | 0.5301 | 4 | 0 | 27 | 55.9 |
CC12NCCCC1C2C1=CN=CS1 | CC12NCCCC1C2c1cncs1 | false | CC12CCCCC1C2C1CCCC1 | c1ncc(C2C3CCCNC32)s1 | 194.303 | 53.9867 | 1.9986 | 3 | 1 | 27 | 24.92 |
C=CC1(OC(=C)C(=O)S1(=O)=O)C#C | C#CC1(C=C)OC(=C)C(=O)S1(=O)=O | false | CCC1(CC)CC(C)C(C)C1(C)C | C=C1OCS(=O)(=O)C1=O | 198.199 | 45.9128 | -0.0128 | 4 | 0 | 19 | 60.44 |
CC1=CC=C(S1)C1CC=C(CN)C1 | Cc1ccc(C2CC=C(CN)C2)s1 | false | CCC1CCC(C2CCC(C)C2)C1 | C1=CCC(c2cccs2)C1 | 193.315 | 58.1684 | 2.81902 | 2 | 1 | 28 | 26.02 |
CC(=COCC1CO1)S(=O)(=O)CO | CC(=COCC1CO1)S(=O)(=O)CO | true | CCC(C)(C)C(C)CCCC1CC1 | C1CO1 | 208.235 | 45.4546 | -0.3723 | 5 | 1 | 25 | 76.13 |
CCOC1C(C)S(=O)(=O)CC1C#C | C#CC1CS(=O)(=O)C(C)C1OCC | false | CCCC1C(CC)CC(C)(C)C1C | O=S1(=O)CCCC1 | 202.275 | 50.9858 | 0.4578 | 3 | 0 | 27 | 43.37 |
O=C1C2C3NC1(CCS2(=O)=O)C=C3 | O=C1C2C3C=CC1(CCS2(=O)=O)N3 | false | CC1C2C3CCC1(CCC2(C)C)C3 | O=C1C2C3C=CC1(CCS2(=O)=O)N3 | 199.231 | 45.9935 | -0.977 | 4 | 1 | 22 | 63.24 |
S=C1NC2=CCC3(CC3)N2C(=S)N1 | S=C1NC(=S)N2C(=CCC23CC3)N1 | false | CC1CC(C)C2C(CCC23CC3)C1 | S=C1NC(=S)N2C(=CCC23CC3)N1 | 211.315 | 57.9714 | 0.8287 | 2 | 2 | 22 | 27.3 |
CNC(C)C1C(C)C(O)CS1(=O)=O | CNC(C)C1C(C)C(O)CS1(=O)=O | true | CCC(C)C1C(C)C(C)CC1(C)C | O=S1(=O)CCCC1 | 207.295 | 51.2673 | -0.6117 | 4 | 2 | 30 | 66.4 |
N=C1NC(=O)C2N(CC2=O)S1(=O)=O | N=C1NC(=O)C2C(=O)CN2S1(=O)=O | false | CC1CC(C)C(C)(C)C2CC(C)C12 | N=C1NC(=O)C2C(=O)CN2S1(=O)=O | 203.179 | 40.2902 | -2.36593 | 5 | 2 | 18 | 107.4 |
CC1=CC2(O)C=CS(=O)(=O)C2=C1C | CC1=CC2(O)C=CS(=O)(=O)C2=C1C | true | CC1CC2(C)CCC(C)(C)C2C1C | O=S1(=O)C=CC2C=CC=C21 | 198.243 | 49.4666 | 0.8935 | 3 | 1 | 23 | 54.37 |
COC1=CCN(C)C1=CS(N)(=O)=O | COC1=CCN(C)C1=CS(N)(=O)=O | true | CCC1CCC(C)C1CC(C)(C)C | C=C1C=CCN1 | 204.251 | 48.9122 | -0.408 | 4 | 1 | 25 | 72.63 |
CC1NS(=O)(=O)C(=CN)C(=C)C=C1 | C=C1C=CC(C)NS(=O)(=O)C1=CN | false | CCC1C(C)CCC(C)CC1(C)C | C=C1C=CCNS(=O)(=O)C1=C | 200.263 | 52.0679 | 0.2204 | 3 | 2 | 25 | 72.19 |
CC(=C)N(C=NC=O)C1=CC=NS1 | C=C(C)N(C=NC=O)c1ccns1 | false | CCCCC(C(C)C)C1CCCC1 | c1cnsc1 | 195.247 | 53.963 | 1.6678 | 3 | 0 | 22 | 45.56 |
CC1=NSC2=C1CC1CC(=N)NN21 | Cc1nsc2c1CC1CC(=N)NN21 | false | CC1CC2CC3C(C)CCC3C2C1 | N=C1CC2Cc3cnsc3N2N1 | 194.263 | 52.3014 | 1.06819 | 4 | 2 | 23 | 52.01 |
N#CC1=C2OCC=C2C2=C1C=CS2 | N#CC1=C2OCC=C2c2sccc21 | false | CCC1C2CCCC2C2CCCC12 | C1=C2OCC=C2c2sccc21 | 187.223 | 50.781 | 2.40998 | 3 | 0 | 18 | 33.02 |
O=CC1=CN2C(C1)C1OC1S2(=O)=O | O=CC1=CN2C(C1)C1OC1S2(=O)=O | true | CCC1CC2C3CC3C(C)(C)C2C1 | O=S1(=O)C2OC2C2CC=CN21 | 201.203 | 41.9718 | -0.7882 | 4 | 0 | 20 | 66.98 |
C=CC1=CC2=NOS(=O)(=O)ON2N1 | C=CC1=CC2=NOS(=O)(=O)ON2N1 | true | CCC1CC2CCC(C)(C)CC2C1 | O=S1(=O)ON=C2C=CNN2O1 | 203.179 | 41.7795 | -0.6034 | 7 | 1 | 18 | 80.23 |
CNCC1(O)C2CC2C2=NSC=C12 | CNCC1(O)c2csnc2C2CC21 | false | CCCC1(C)C2CCCC2C2CC21 | c1snc2c1CC1CC21 | 196.275 | 50.7855 | 0.6672 | 4 | 2 | 25 | 45.15 |
CCCOC1(CC1)C1=NSC(=O)S1 | CCCOC1(c2nsc(=O)s2)CC1 | false | CCCCC1(C2CCC(C)C2)CC1 | O=c1snc(C2CC2)s1 | 217.315 | 53.416 | 1.9805 | 5 | 0 | 24 | 39.19 |
NC1=NC=C2N1N=CC(C=C)=C2Cl | C=Cc1cnn2c(N)ncc2c1Cl | false | CCC1CCC2C(C)CCC2C1C | c1cnn2cncc2c1 | 194.625 | 52.5004 | 1.6079 | 4 | 1 | 20 | 56.21 |
C=CCC=C(NC(=S)NN=C)C=O | C=CCC=C(C=O)NC(=S)NN=C | false | CCCCC(CC)CC(C)CCC | 197.263 | 57.3794 | 0.725 | 3 | 2 | 24 | 53.49 | |
O=C1OCC2C(CC3=CSC=C23)O1 | O=C1OCC2c3cscc3CC2O1 | false | CC1CCC2C(C1)CC1CCCC12 | O=C1OCC2c3cscc3CC2O1 | 196.227 | 46.985 | 1.9232 | 4 | 0 | 21 | 35.53 |
CN1CC1CC1=C(O)SC(S1)=NN | CN1CC1Cc1sc(=NN)sc1O | false | CCC1CC(C)C(CC2CC2C)C1 | N=c1scc(CC2CN2)s1 | 217.319 | 53.7332 | 0.1461 | 6 | 2 | 24 | 61.62 |
CN1N2SC(CC=C)=CC2=NC1=O | C=CCc1cc2nc(=O)n(C)n2s1 | false | CCCC1CC2CC(C)C(C)C2C1 | O=c1nc2ccsn2[nH]1 | 195.247 | 52.211 | 0.823 | 5 | 0 | 22 | 39.3 |
OC12C=C(C=C)C(CS1(=O)=O)C2=O | C=CC1=CC2(O)C(=O)C1CS2(=O)=O | false | CCC1CC2(C)C(C)C1CC2(C)C | O=C1C2C=CC1S(=O)(=O)C2 | 200.215 | 45.5136 | -0.5853 | 4 | 1 | 21 | 71.44 |
OC1=C(N(CC=C)N=N1)S(O)(=O)=O | C=CCn1nnc(O)c1S(=O)(=O)O | false | CCCC1CCC(C)C1C(C)(C)C | c1c[nH]nn1 | 205.195 | 41.6984 | -0.5836 | 6 | 2 | 20 | 105.31 |
CNC1CNS(=O)(=O)CC1C(C)O | CNC1CNS(=O)(=O)CC1C(C)O | true | CCC1CCC(C)(C)CC1C(C)C | O=S1(=O)CCCCN1 | 208.283 | 49.808 | -1.4956 | 4 | 3 | 29 | 78.43 |
CC1CC(O)CC2=NC(NS2)=NO1 | CC1CC(O)CC2=NC(=NO1)NS2 | false | CC1CCC2CCC(CC(C)C1)C2 | C1CCC2=NC(=NOC1)NS2 | 201.251 | 51.3845 | 0.4671 | 6 | 2 | 24 | 66.21 |
O=C1CCC2C3ON=CC23S1(=O)=O | O=C1CCC2C3ON=CC23S1(=O)=O | true | CC1CCC2C3CCCC32C1(C)C | O=C1CCC2C3ON=CC23S1(=O)=O | 201.203 | 42.7468 | -0.5252 | 5 | 0 | 20 | 72.8 |
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