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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C=NN1SC2=C(C(NC2)C#N)C1=O | C=Nn1sc2c(c1=O)C(C#N)NC2 | false | CCC1CC2CCC(CC)C2C1C | O=c1[nH]sc2c1CNC2 | 194.219 | 48.7197 | 0.04138 | 6 | 1 | 19 | 70.18 |
CC=C(C)C1=C2NS(=O)(=O)C2=CN1 | CC=C(C)c1[nH]cc2c1NS2(=O)=O | false | CCC(C)C1CCC2C1CC2(C)C | O=S1(=O)Nc2c[nH]cc21 | 198.247 | 50.9262 | 1.5521 | 2 | 2 | 23 | 61.96 |
CNC1=CC2=C(S1)C1=C(N2)OCC1 | CNc1cc2[nH]c3c(c2s1)CCO3 | false | CCC1CC2CC3CCCC3C2C1 | c1cc2[nH]c3c(c2s1)CCO3 | 194.259 | 54.9214 | 2.206 | 3 | 2 | 23 | 37.05 |
COCCC1=NN=C(C)C(Cl)=C1N | COCCc1nnc(C)c(Cl)c1N | false | CCCCC1CCC(C)C(C)C1C | c1ccnnc1 | 201.657 | 51.7714 | 1.20952 | 4 | 1 | 25 | 61.03 |
C=CN=CNCS(=O)(=O)C#CC#N | C=CN=CNCS(=O)(=O)C#CC#N | true | CCCCCCC(C)(C)CCCC | 197.219 | 49.0005 | -0.39542 | 4 | 1 | 20 | 82.32 | |
OC1C2CC3=CSN=C3C1(O)CN2 | OC1C2Cc3csnc3C1(O)CN2 | false | CC1C2CCC1(C)C1CCCC1C2 | c1snc2c1CC1CC2CN1 | 198.247 | 47.5123 | -0.7805 | 5 | 3 | 23 | 65.38 |
CC(C=C)C(CC#C)=CS(C)(=O)=O | C#CCC(=CS(C)(=O)=O)C(C)C=C | false | CCCC(CC(C)(C)C)C(C)CC | 198.287 | 55.7378 | 1.7603 | 2 | 0 | 27 | 34.14 | |
O=CC1CC2C1C(=O)CNS2(=O)=O | O=CC1CC2C1C(=O)CNS2(=O)=O | true | CCC1CC2C1C(C)CCC2(C)C | O=C1CNS(=O)(=O)C2CCC12 | 203.219 | 43.3785 | -1.3079 | 4 | 1 | 22 | 80.31 |
CC1=CC(=N)NC(N)=CS(=O)(=O)N1 | CC1=CC(=N)NC(N)=CS(=O)(=O)N1 | true | CC1CC(C)CC(C)(C)CC(C)C1 | N=C1C=CNS(=O)(=O)C=CN1 | 202.239 | 48.9453 | -0.85233 | 4 | 4 | 23 | 108.07 |
CC=C(C)C1=CC=C(S1)C=CCN | CC=C(C)c1ccc(C=CCN)s1 | false | CCCCC1CCC(C(C)CC)C1 | c1ccsc1 | 193.315 | 61.7324 | 3.1432 | 2 | 1 | 28 | 26.02 |
CNCC1=C(C(C)O)C(SN1)=NN | CNCc1[nH]sc(=NN)c1C(C)O | false | CCCC1CCC(CC)C1C(C)C | N=c1cc[nH]s1 | 202.283 | 51.8176 | -0.3767 | 5 | 4 | 27 | 86.43 |
CC1=NSN=C1C1OC1C(C)(C)C | Cc1nsnc1C1OC1C(C)(C)C | false | CC1CCCC1C1CC1C(C)(C)C | c1nsnc1C1CO1 | 198.291 | 51.715 | 2.33252 | 4 | 0 | 27 | 38.31 |
CC(CO)=CC1=C(O)C(SN1)=NN | CC(=Cc1[nH]sc(=NN)c1O)CO | false | CCC(C)CC1CCC(CC)C1C | N=c1cc[nH]s1 | 201.251 | 50.8217 | -0.0482 | 5 | 4 | 24 | 94.63 |
CN1C2=C(CN=C1C)SC(=C2)C#N | CC1=NCc2sc(C#N)cc2N1C | false | CCC1CC2CCC(C)C(C)C2C1 | C1=NCc2sccc2N1 | 191.259 | 54.25 | 1.98798 | 4 | 0 | 22 | 39.39 |
CC1(C(N)C(=C)OS1(=O)=O)C(N)=N | C=C1OS(=O)(=O)C(C)(C(=N)N)C1N | false | CC1CC(C)(C)C(C)(C(C)C)C1C | C=C1CCS(=O)(=O)O1 | 205.239 | 47.4393 | -1.11793 | 5 | 3 | 24 | 119.26 |
CN(N1CC(N)CC(O)C1)C(N)=S | CN(C(N)=S)N1CC(N)CC(O)C1 | false | CC1CC(C)CC(C(C)C(C)C)C1 | C1CCNCC1 | 204.299 | 54.7206 | -1.5293 | 4 | 3 | 29 | 78.75 |
N=C1NS(=O)(=O)NCC1C1CCC1 | N=C1NS(=O)(=O)NCC1C1CCC1 | true | CC1CC(C)(C)CCC1C1CCC1 | N=C1NS(=O)(=O)NCC1C1CCC1 | 203.267 | 48.6159 | -0.18243 | 3 | 3 | 26 | 82.05 |
C#CCC1=CSC2=C1C1CC2CO1 | C#CCc1csc2c1C1CC2CO1 | false | CCCC1CCC2C3CCC(C3)C12 | c1cc2c(s1)C1COC2C1 | 190.267 | 52.907 | 2.4824 | 2 | 0 | 23 | 9.23 |
CNCCOC1=NC=C(Cl)C(C)=N1 | CNCCOc1ncc(Cl)c(C)n1 | false | CCCCCC1CCC(C)C(C)C1 | c1cncnc1 | 201.657 | 51.2007 | 1.03662 | 4 | 1 | 25 | 47.04 |
CC1CN(C=O)C1(C)C1=NSN=C1 | CC1CN(C=O)C1(C)c1cnsn1 | false | CCC1CC(C)C1(C)C1CCCC1 | c1nsnc1C1CCN1 | 197.263 | 49.195 | 0.8614 | 4 | 0 | 24 | 46.09 |
CC1=NN(CS(=O)(=O)N1)C1CNC1 | CC1=NN(C2CNC2)CS(=O)(=O)N1 | false | CC1CC(C2CCC2)CC(C)(C)C1 | O=S1(=O)CN(C2CNC2)N=CN1 | 204.255 | 48.5282 | -1.5159 | 5 | 2 | 25 | 73.8 |
CCN(N=C)C(C)S(=O)(=O)OC=C | C=COS(=O)(=O)C(C)N(CC)N=C | false | CCCC(C)(C)C(C)C(CC)CC | 206.267 | 51.5928 | 0.7598 | 5 | 0 | 27 | 58.97 | |
OC1=C(O)C2=CC3=C(C=CS3)C1C2 | OC1=C(O)C2CC1=Cc1sccc12 | false | CC1C2CC3CCCC3C(C2)C1C | C1=CC2CC1=Cc1sccc12 | 192.239 | 51.9376 | 2.96 | 3 | 2 | 21 | 40.46 |
CC1C(C#C)C(O)CC(O)S1(=O)=O | C#CC1C(O)CC(O)S(=O)(=O)C1C | false | CCC1C(C)CC(C)C(C)(C)C1C | O=S1(=O)CCCCC1 | 204.247 | 47.3354 | -0.8779 | 4 | 2 | 25 | 74.6 |
CN(C)C1=NSC(OC=C)=C1C#N | C=COc1snc(N(C)C)c1C#N | false | CCCC1CCC(C(C)C)C1CC | c1cnsc1 | 195.247 | 51.981 | 1.60308 | 5 | 0 | 22 | 49.15 |
NC(=S)NNC1(CC=O)CC1CO | NC(=S)NNC1(CC=O)CC1CO | true | CCCC1(CCC(C)C)CC1CC | C1CC1 | 203.267 | 51.6616 | -1.3358 | 4 | 4 | 26 | 87.38 |
S=C1NCC=C2C3CC(C3)C2=CN1 | S=C1NC=C2C(=CCN1)C1CC2C1 | false | CC1CCCC2C3CC(C3)C2CC1 | S=C1NC=C2C(=CCN1)C1CC2C1 | 192.287 | 56.1164 | 1.3142 | 1 | 2 | 25 | 24.06 |
CC1=COC2(C)COC(C1)S2(=O)=O | CC1=COC2(C)COC(C1)S2(=O)=O | true | CC1CCC2(C)CCC(C1)C2(C)C | O=S1(=O)C2COC1CC=CO2 | 204.247 | 46.5238 | 0.7978 | 4 | 0 | 25 | 52.6 |
CN1CCC2=NC(=O)C(=C)N2C1=S | C=C1C(=O)N=C2CCN(C)C(=S)N12 | false | CC1CCC2CC(C)C(C)C2C1C | C=C1C(=O)N=C2CCNC(=S)N12 | 195.247 | 53.266 | 0.3612 | 2 | 0 | 22 | 35.91 |
CCC(C)C1=CC=CC2=CSC=C12 | CCC(C)c1cccc2cscc12 | false | CCC(C)C1CCCC2CCCC21 | c1ccc2cscc2c1 | 190.311 | 60.531 | 4.4148 | 1 | 0 | 27 | 0 |
NC12CC3C(C1)N3C1=NSN=C1C2 | NC12Cc3nsnc3N3C(C1)C3C2 | false | CC12CC3CCCC3C3C(C1)C3C2 | C1c2nsnc2N2C3CC1CC32 | 194.263 | 49.8204 | 0.1427 | 5 | 1 | 23 | 54.81 |
CN1C(=N)C2=C(OC(=C)C2)S1(=O)=O | C=C1CC2=C(O1)S(=O)(=O)N(C)C2=N | false | CC1CC2C(C)C(C)C(C)(C)C2C1 | C=C1CC2=C(O1)S(=O)(=O)NC2=N | 200.219 | 46.2775 | 0.38447 | 4 | 1 | 21 | 70.46 |
CC(N)C1CCN1CS(=O)(=O)NO | CC(N)C1CCN1CS(=O)(=O)NO | true | CCC(C)(C)CC1CCC1C(C)C | C1CNC1 | 209.271 | 47.4694 | -1.326 | 5 | 3 | 28 | 95.66 |
CC(C(N)C=C)C1=CC(=N)N(C)S1 | C=CC(N)C(C)c1cc(=N)n(C)s1 | false | CCC(C)C(C)C1CC(C)C(C)C1 | N=c1ccs[nH]1 | 197.307 | 55.7321 | 1.18287 | 4 | 2 | 28 | 54.8 |
CC(C)C1CC(C=C)C2=NSC=C12 | C=CC1CC(C(C)C)c2csnc21 | false | CCC1CC(C(C)C)C2CCCC12 | c1snc2c1CCC2 | 193.315 | 57.248 | 3.556 | 2 | 0 | 28 | 12.89 |
CCCC1CCN(C1)S(=O)(=O)C#C | C#CS(=O)(=O)N1CCC(CCC)C1 | false | CCCC1CCC(C(C)(C)CC)C1 | C1CCNC1 | 201.291 | 52.3408 | 1.0289 | 2 | 0 | 28 | 37.38 |
NC(=N)OCC1=CSC(C=C)=C1O | C=Cc1scc(COC(=N)N)c1O | false | CCC1CCC(CCC(C)C)C1C | c1ccsc1 | 198.247 | 52.7779 | 1.50677 | 4 | 3 | 23 | 79.33 |
CC12CC(CCCNC(=S)NC1)N2 | CC12CNC(=S)NCCCC(C1)N2 | false | CC1CCCCC2CC(C)(CC1)C2 | S=C1NCCCC2CC(CN1)N2 | 199.323 | 57.7831 | 0.3649 | 2 | 3 | 30 | 36.09 |
CCNC(=O)C(=O)S(=O)(=O)C=CN | CCNC(=O)C(=O)S(=O)(=O)C=CN | true | CCCC(C)C(C)C(C)(C)CCC | 206.223 | 45.9379 | -1.5062 | 5 | 2 | 23 | 106.33 | |
CC12OC(C1N)C(N)C1=C2SN=C1 | CC12OC(C(N)c3cnsc31)C2N | false | CC1C2CC(C)(C2C)C2CCCC12 | c1nsc2c1CC1CC2O1 | 197.263 | 49.2428 | 0.0978 | 5 | 2 | 24 | 74.16 |
NC1=NSN=C1C1C2CC1(N)CO2 | Nc1nsnc1C1C2CC1(N)CO2 | false | CC1CCCC1C1C2CCC1(C)C2 | c1nsnc1C1C2COC1C2 | 198.251 | 48.3378 | -0.2961 | 6 | 2 | 23 | 87.05 |
CC(C)(O)CC1=C(O)C=C(S1)C=O | CC(C)(O)Cc1sc(C=O)cc1O | false | CCC1CC(C)C(CC(C)(C)C)C1 | c1ccsc1 | 200.259 | 51.3731 | 1.5796 | 4 | 2 | 25 | 57.53 |
CC=C1N2SC(C)=CC2=NC1=NC | CC=C1C(=NC)N=C2C=C(C)SN12 | false | CCC1CC2CC(C)CC2C1CC | C=C1C(=N)N=C2C=CSN12 | 193.275 | 57.738 | 2.1982 | 3 | 0 | 24 | 27.96 |
O=S1(=O)C=C2C3C=CC22CC1N3C2 | O=S1(=O)C=C2C3C=CC24CC1N3C4 | false | CC1(C)CC2C3CCC24CC3C1C4 | O=S1(=O)C=C2C3C=CC24CC1N3C4 | 195.243 | 47.4748 | 0.2689 | 3 | 0 | 22 | 37.38 |
CC(C)NC1=CC(C)=C(Cl)C(N)=N1 | Cc1cc(NC(C)C)nc(N)c1Cl | false | CC(C)CC1CC(C)C(C)C(C)C1 | c1ccncc1 | 199.685 | 57.1551 | 2.44592 | 3 | 2 | 27 | 50.94 |
CC(=C)N1NCCN(CCO)C1=S | C=C(C)N1NCCN(CCO)C1=S | false | CCCC1CCCC(C(C)C)C1C | S=C1NCCNN1 | 201.295 | 55.9125 | -0.0806 | 3 | 2 | 28 | 38.74 |
NC1=CSN(C(=C)C=NN=C)C1=O | C=NN=CC(=C)n1scc(N)c1=O | false | CCCCC(C)C1CCC(C)C1C | O=c1ccs[nH]1 | 196.235 | 56.3624 | 0.6491 | 6 | 1 | 21 | 72.74 |
CC1=CSC(=N1)C1C2CN1C1CC21 | Cc1csc(C2C3CN2C2CC32)n1 | false | CC1CCC(C2C3CC2C2CC23)C1 | c1csc(C2C3CN2C2CC32)n1 | 192.287 | 51.683 | 1.82652 | 3 | 0 | 25 | 16.13 |
CC1=C2C(OCOC=C2CO)=CS1 | Cc1scc2c1C(CO)=COCO2 | false | CCC1CCCCC2CCC(C)C12 | C1=Cc2cscc2OCO1 | 198.243 | 50.6988 | 1.75622 | 4 | 1 | 23 | 38.69 |
OC1=C2CC3C(CN3C=O)C2=CS1 | O=CN1CC2c3csc(O)c3CC21 | false | CCC1CC2C1CC1C(C)CCC12 | c1scc2c1CC1NCC21 | 195.243 | 48.9868 | 0.934 | 3 | 1 | 22 | 40.54 |
OCC1=CN2N=C(CC=O)SC2=N1 | O=CCc1nn2cc(CO)nc2s1 | false | CCCC1CC2CC(CC)CC2C1 | c1cn2ncsc2n1 | 197.219 | 46.5548 | 0.0245 | 6 | 1 | 20 | 67.49 |
NC1(COC1)C1=C(O)C=CC=C1Cl | NC1(c2c(O)cccc2Cl)COC1 | false | CC1CCCC(C)C1C1(C)CCC1 | c1ccc(C2COC2)cc1 | 199.637 | 49.8012 | 1.2298 | 3 | 2 | 23 | 55.48 |
CC1C2OCC(=O)C12S(=O)(=O)C=O | CC1C2OCC(=O)C12S(=O)(=O)C=O | true | CCC(C)(C)C12C(C)CCC1C2C | O=C1COC2CC12 | 204.203 | 42.3123 | -1.0522 | 5 | 0 | 21 | 77.51 |
CCC1(C=C)C2OC(C1=C)S2(=O)=O | C=CC1(CC)C(=C)C2OC1S2(=O)=O | false | CCC1(CC)C(C)C2CC1C2(C)C | C=C1CC2OC1S2(=O)=O | 200.259 | 49.6418 | 1.2358 | 3 | 0 | 25 | 43.37 |
CC12NS(=O)(=O)NC(CC1N)C=C2 | CC12C=CC(CC1N)NS(=O)(=O)N2 | false | CC1CC2CCC1(C)CC(C)(C)C2 | O=S1(=O)NC2C=CC(CC2)N1 | 203.267 | 49.1166 | -1.1615 | 3 | 3 | 26 | 84.22 |
CS(=O)(=O)C1=CC(OC=C)C(=C)C1 | C=COC1C=C(S(C)(=O)=O)CC1=C | false | CCCC1CC(C(C)(C)C)CC1C | C=C1CC=CC1 | 200.259 | 51.7538 | 1.4035 | 3 | 0 | 25 | 43.37 |
CC1NS(=O)(=O)C=COC(C)C#C1 | CC1C#CC(C)OC=CS(=O)(=O)N1 | false | CC1CCCC(C)(C)CC(C)CC1 | O=S1(=O)C=COCC#CCN1 | 201.247 | 48.9805 | 0.1876 | 3 | 1 | 24 | 55.4 |
CN=C1NCC2=C(N)SC=C2C1=O | CN=C1NCc2c(csc2N)C1=O | false | CCC1CCC2C(C)CCC2C1C | N=C1NCc2cscc2C1=O | 195.247 | 53.2606 | 0.6445 | 4 | 2 | 22 | 67.48 |
S=C1NCC(C=CN1)N1CCC=N1 | S=C1NC=CC(N2CCC=N2)CN1 | false | CC1CCCC(C2CCCC2)CC1 | S=C1NC=CC(N2CCC=N2)CN1 | 196.279 | 56.4794 | 0.0379 | 3 | 2 | 25 | 39.66 |
CN(C=N)C(=C)C1=C(CN)SC=C1 | C=C(c1ccsc1CN)N(C)C=N | false | CCC(C)C(C)C1CCCC1CC | c1ccsc1 | 195.291 | 57.7911 | 1.71637 | 3 | 2 | 26 | 53.11 |
CNN=CNN1SC(C=C)=CC1=O | C=Cc1cc(=O)n(NC=NNC)s1 | false | CCCCCC1CC(CC)CC1C | O=c1ccs[nH]1 | 198.251 | 55.5824 | 0.259 | 5 | 2 | 23 | 58.42 |
C=C1CCC(C#C)N2C1CS2(=O)=O | C#CC1CCC(=C)C2CS(=O)(=O)N12 | false | CCC1CCC(C)C2CC(C)(C)C12 | C=C1CCCN2C1CS2(=O)=O | 197.259 | 50.4088 | 0.3522 | 2 | 0 | 24 | 37.38 |
CC(N)C1C2(C)C(C)C2OS1(=O)=O | CC(N)C1C2(C)C(C)C2OS1(=O)=O | true | CC(C)C1C(C)(C)CC2C(C)C21C | O=S1(=O)CC2CC2O1 | 205.279 | 48.5012 | 0.0868 | 4 | 1 | 28 | 69.39 |
NCC1NCC(CO)=COS1(=O)=O | NCC1NCC(CO)=COS1(=O)=O | true | CCC1CCC(CC)C(C)(C)CC1 | O=S1(=O)CNCC=CO1 | 208.239 | 46.0187 | -1.903 | 6 | 3 | 25 | 101.65 |
CCC1CC=C(CS(O)(=O)=O)C=C1 | CCC1C=CC(CS(=O)(=O)O)=CC1 | false | CCC1CCC(CC(C)(C)C)CC1 | C1=CCCC=C1 | 202.275 | 52.0366 | 1.7867 | 2 | 1 | 27 | 54.37 |
CCC1NN=CC2=CSN=C2C=C1 | CCC1C=Cc2nscc2C=NN1 | false | CCC1CCCC2CCCC2CC1 | C1=Cc2nscc2C=NNC1 | 193.275 | 55.9567 | 1.872 | 4 | 1 | 24 | 37.28 |
CN1C2=C(C=CN2)C(C)(C)NC1=S | CN1C(=S)NC(C)(C)c2cc[nH]c21 | false | CC1CC(C)(C)C2CCCC2C1C | S=C1NCc2cc[nH]c2N1 | 195.291 | 57.9554 | 1.5741 | 1 | 2 | 26 | 31.06 |
OC1=CC2=C(SNC2=O)C2=C1CO2 | O=c1[nH]sc2c3c(c(O)cc12)CO3 | false | CC1CC2C(C)CCC2C2CCC12 | O=c1[nH]sc2c3c(ccc12)CO3 | 195.199 | 48.4425 | 1.1876 | 4 | 2 | 18 | 62.32 |
CC(COC1=C(N)C=C(C)S1)C=C | C=CC(C)COc1sc(C)cc1N | false | CCC(C)CCC1CC(C)CC1C | c1ccsc1 | 197.303 | 58.3244 | 2.83962 | 3 | 1 | 28 | 35.25 |
CNC(=CS(=O)(=O)C=C(C)C)C#C | C#CC(=CS(=O)(=O)C=C(C)C)NC | false | CCC(CC)CC(C)(C)CC(C)C | 199.275 | 54.3265 | 1.0189 | 3 | 1 | 26 | 46.17 | |
CN=C(N(C)CCC#N)S(O)(=O)=O | CN=C(N(C)CCC#N)S(=O)(=O)O | false | CCCCC(C)C(CC)C(C)(C)C | 205.239 | 47.7676 | -0.29452 | 4 | 1 | 24 | 93.76 | |
NC1=CN=C(S1)C12CC3C(C1)C3N2 | Nc1cnc(C23CC4C(C2)C4N3)s1 | false | CC1CCC(C23CC4C(C2)C4C3)C1 | c1csc(C23CC4C(C2)C4N3)n1 | 193.275 | 51.3421 | 0.9322 | 4 | 2 | 24 | 50.94 |
CC1=C(Cl)C(C#C)=C(O)N1C1CC1 | C#Cc1c(Cl)c(C)n(C2CC2)c1O | false | CCC1C(C)C(C)C(C2CC2)C1C | c1ccn(C2CC2)c1 | 195.649 | 52.0498 | 2.47172 | 2 | 1 | 23 | 25.16 |
CCC1OCC1(OS(N)(=O)=O)C=C | C=CC1(OS(N)(=O)=O)COC1CC | false | CCC1CCC1(CC)CC(C)(C)C | C1COC1 | 207.251 | 47.1512 | -0.0599 | 4 | 1 | 26 | 78.62 |
C=CC1CCS(=O)(=O)CC=NOC1 | C=CC1CCS(=O)(=O)CC=NOC1 | true | CCC1CCCCCC(C)(C)CC1 | O=S1(=O)CC=NOCCCC1 | 203.263 | 51.4018 | 0.6095 | 4 | 0 | 26 | 55.73 |
N=C(OCOC1=CSC=N1)N1CC1 | N=C(OCOc1cscn1)N1CC1 | false | CC(CCCC1CCCC1)C1CC1 | N=C(OCOc1cscn1)N1CC1 | 199.235 | 47.9937 | 0.74637 | 5 | 1 | 22 | 58.21 |
CC#CC1=COC2C1=NOS2(=O)=O | CC#CC1=COC2C1=NOS2(=O)=O | true | CCCC1CCC2C1CCC2(C)C | O=S1(=O)ON=C2C=COC21 | 199.187 | 43.8458 | -0.0341 | 5 | 0 | 18 | 64.96 |
CS(=O)(=O)C1(CCN1N=C)C(N)=O | C=NN1CCC1(C(N)=O)S(C)(=O)=O | false | CCC1CCC1(C(C)C)C(C)(C)C | C1CNC1 | 205.239 | 47.6412 | -1.4661 | 5 | 1 | 24 | 92.83 |
CC(CC1=NN=C(C)S1)C(N)CN | Cc1nnc(CC(C)C(N)CN)s1 | false | CCC(C)C(C)CC1CCC(C)C1 | c1nncs1 | 200.311 | 54.5438 | 0.31112 | 5 | 2 | 29 | 77.82 |
ON=C1C2C=CC1(O)C1=C2SC=N1 | ON=C1C2C=CC1(O)c1ncsc12 | false | CCC1C2CCC1(C)C1CCCC21 | N=C1C2C=CC1c1scnc12 | 194.215 | 47.1133 | 0.8279 | 5 | 2 | 19 | 65.71 |
ClC1=C(OCCCC2CO2)ON=C1 | Clc1cnoc1OCCCC1CO1 | false | CC1CCCC1CCCCC1CC1 | c1cc(OCCCC2CO2)on1 | 203.625 | 45.982 | 1.8858 | 4 | 0 | 23 | 47.79 |
CC1=CCCCNC2=C(O1)SN=C2 | CC1=CCCCNc2cnsc2O1 | false | CC1CCCCCC2CCCC2C1 | C1=COc2sncc2NCCC1 | 196.275 | 54.2227 | 2.6314 | 4 | 1 | 25 | 34.15 |
COCON=C1SN(N=C1)C1CC1 | COCON=c1cnn(C2CC2)s1 | false | CCCCCC1CCC(C2CC2)C1 | N=c1cnn(C2CC2)s1 | 201.251 | 46.899 | 0.7157 | 6 | 0 | 24 | 48.64 |
OC1=CSC(ONC(=N)N2CC2)=C1 | N=C(NOc1cc(O)cs1)N1CC1 | false | CC1CCC(CCC(C)C2CC2)C1 | N=C(NOc1cccs1)N1CC1 | 199.235 | 49.0472 | 0.58747 | 4 | 3 | 22 | 68.35 |
CC(C)=CC1NC(=S)NC(=O)C=C1 | CC(C)=CC1C=CC(=O)NC(=S)N1 | false | CC(C)CC1CCC(C)CC(C)C1 | O=C1C=CCNC(=S)N1 | 196.275 | 56.2354 | 0.8817 | 2 | 2 | 25 | 41.13 |
CC1(O)CC2OS(=O)(=O)C(C1)C2=O | CC1(O)CC2OS(=O)(=O)C(C1)C2=O | true | CC1C2CC(C)(C)CC1C(C)(C)C2 | O=C1C2CCCC1S(=O)(=O)O2 | 206.219 | 42.4456 | -0.8025 | 5 | 1 | 23 | 80.67 |
CCC1C(C=C)N2C1=C(C)SC2=O | C=CC1C(CC)c2c(C)sc(=O)n21 | false | CCC1C(CC)C2C(C)CC(C)C12 | O=c1scc2n1CC2 | 195.287 | 55.582 | 2.45252 | 3 | 0 | 26 | 22 |
NC1=C(O)N2C(CC2=N1)S(O)(=O)=O | Nc1nc2n(c1O)C(S(=O)(=O)O)C2 | false | CC1CC2CC(C(C)(C)C)C2C1C | c1cn2c(n1)CC2 | 205.195 | 42.5938 | -0.8866 | 6 | 3 | 20 | 118.44 |
CC1=NN2SC(=N)NC2=C1CC#N | Cc1nn2sc(=N)[nH]c2c1CC#N | false | CCCC1C(C)CC2CC(C)CC21 | N=c1[nH]c2ccnn2s1 | 193.235 | 47.3284 | 0.57787 | 5 | 2 | 20 | 80.73 |
CNN=C(N)C(C=O)S(=O)(=O)OC | CNN=C(N)C(C=O)S(=O)(=O)OC | true | CCCC(C)C(CC)C(C)(C)CC | 209.227 | 46.4629 | -1.9783 | 6 | 2 | 24 | 110.85 | |
COC=C1NC(=S)N2CC2C1(C)O | COC=C1NC(=S)N2CC2C1(C)O | true | CCCC1CC(C)C2CC2C1(C)C | C=C1CC2CN2C(=S)N1 | 200.263 | 51.9435 | -0.2025 | 3 | 2 | 25 | 44.5 |
ON=C1SNC(CC2CC2)=C1C=O | O=Cc1c(CC2CC2)[nH]sc1=NO | false | CCC1CCC(CC2CC2)C1CC | N=c1cc(CC2CC2)[nH]s1 | 198.247 | 47.8347 | 1.1311 | 4 | 2 | 23 | 65.45 |
CN(C)C1=C(Cl)C=NC2=C1C=CS2 | CN(C)c1c(Cl)cnc2sccc12 | false | CC(C)C1C(C)CCC2CCCC21 | c1cnc2sccc2c1 | 212.705 | 58.957 | 3.0157 | 3 | 0 | 22 | 16.13 |
O=S1(=O)NC2=NNCCC22CC2O1 | O=S1(=O)NC2=NNCCC23CC3O1 | false | CC1(C)CC2CCCCC23CC3C1 | O=S1(=O)NC2=NNCCC23CC3O1 | 203.223 | 44.0332 | -1.0835 | 5 | 2 | 22 | 79.79 |
NC(=S)N1C2CN3CC1C2C3C#N | N#CC1C2C3CN1CC2N3C(N)=S | false | CCC1C2CC3C(C(C)C)C(C2)C13 | C1C2NC3CN1CC23 | 194.263 | 50.6644 | -0.87962 | 3 | 1 | 23 | 56.29 |
CNC(=NO)N1CS(=O)(=O)OC=C1 | CNC(=NO)N1C=COS(=O)(=O)C1 | false | CCC(CC)C1CCCC(C)(C)C1 | O=S1(=O)CNC=CO1 | 207.211 | 44.132 | -0.9583 | 5 | 2 | 22 | 91.23 |
O=C1CC2(N1)C1CC1C1=C2N=NS1 | O=C1CC2(N1)c1nnsc1C1CC12 | false | CC1CC2(C1)C1CCCC1C1CC12 | O=C1CC2(N1)c1nnsc1C1CC12 | 193.231 | 45.1947 | 0.3704 | 4 | 1 | 20 | 54.88 |
CCC1CS(=O)(=O)CCC=CCO1 | CCC1CS(=O)(=O)CCC=CCO1 | true | CCC1CCCCCCC(C)(C)C1 | O=S1(=O)CCC=CCOCC1 | 204.291 | 52.4418 | 1.1563 | 3 | 0 | 29 | 43.37 |
CC1CC(O)C1C1=CN(C)SC1=O | CC1CC(O)C1c1cn(C)sc1=O | false | CC1CC(C)C(C2C(C)CC2C)C1 | O=c1s[nH]cc1C1CCC1 | 199.275 | 52.0888 | 0.9311 | 4 | 1 | 26 | 42.23 |
CN(OCC(C)=CC=C)S(N)(=O)=O | C=CC=C(C)CON(C)S(N)(=O)=O | false | CCCC(C)CCC(C)C(C)(C)C | 206.267 | 50.7762 | 0.1856 | 3 | 1 | 27 | 72.63 |
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