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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNC(=O)C(C)(CS(N)(=O)=O)NC | CNC(=O)C(C)(CS(N)(=O)=O)NC | true | CCC(C)C(C)(CC)CC(C)(C)C | 209.271 | 49.5056 | -2.001 | 4 | 3 | 28 | 101.29 | |
CC1C2CNCC2C1C1=NN=NS1 | CC1C2CNCC2C1c1nnns1 | false | CC1C2CCCC2C1C1CCCC1 | C1NCC2C1CC2c1nnns1 | 196.279 | 49.4587 | 0.502 | 5 | 1 | 25 | 50.7 |
OC(=O)C1CN1CC1=CNC=C1Cl | O=C(O)C1CN1Cc1c[nH]cc1Cl | false | CC(C)C1CC1CC1CCCC1C | c1cc(CN2CC2)c[nH]1 | 200.625 | 47.6365 | 0.9369 | 2 | 2 | 22 | 56.1 |
CC1(CCC1)NC(=S)N(N)CC#C | C#CCN(N)C(=S)NC1(C)CCC1 | false | CCCC(C)C(C)CC1(C)CCC1 | C1CCC1 | 197.307 | 57.7161 | 0.6124 | 2 | 2 | 28 | 41.29 |
CCC(C)(C)C(=O)C1=CN=C(N)S1 | CCC(C)(C)C(=O)c1cnc(N)s1 | false | CCC(C)(C)C(C)C1CCC(C)C1 | c1cscn1 | 198.291 | 54.9289 | 2.3442 | 4 | 1 | 27 | 55.98 |
CC12CC(NC(=S)N1)C1=CNC=C21 | CC12CC(NC(=S)N1)c1c[nH]cc12 | false | CC1CC2CC(C)(C1)C1CCCC21 | S=C1NC2CC(N1)c1c[nH]cc12 | 193.275 | 54.3721 | 1.1524 | 1 | 3 | 24 | 39.85 |
NC(=S)N1CC2CC3CN3C2C1=N | N=C1C2C(CC3CN32)CN1C(N)=S | false | CC(C)C1CC2CC3CC3C2C1C | N=C1NCC2CC3CN3C12 | 196.279 | 53.6071 | -0.40443 | 3 | 2 | 25 | 56.12 |
OCC(OS(=O)(=O)NC=N)C1CC1 | N=CNS(=O)(=O)OC(CO)C1CC1 | false | CCCC(C)(C)CC(CC)C1CC1 | C1CC1 | 208.239 | 45.522 | -0.78463 | 5 | 3 | 25 | 99.48 |
CCC1(C)CNC(=S)NC(=C)C1=C | C=C1NC(=S)NCC(C)(CC)C1=C | false | CCC1(C)CCC(C)CC(C)C1C | C=C1CCNC(=S)NC1=C | 196.319 | 60.4144 | 1.9503 | 1 | 2 | 29 | 24.06 |
CCCN1C2=CN=CC2=CNC1=S | CCCn1c2cncc-2c[nH]c1=S | false | CCCC1C(C)CCC2CCCC21 | S=c1[nH]cc2cncc-2[nH]1 | 193.275 | 54.3247 | 2.45549 | 3 | 1 | 24 | 33.61 |
C=CC=CN1N=CCCONC1=S | C=CC=CN1N=CCCONC1=S | true | CCCCC1CCCCCCC1C | S=C1NN=CCCON1 | 197.263 | 55.9707 | 1.1837 | 3 | 1 | 24 | 36.86 |
CN(C=C)C=NOS(=O)(=O)C(C)=C | C=CN(C)C=NOS(=O)(=O)C(=C)C | false | CCC(C)CCCC(C)(C)C(C)C | 204.251 | 51.2708 | 0.885 | 4 | 0 | 25 | 58.97 | |
O=S1(=O)OCC2CC3COC(O3)C12 | O=S1(=O)OCC2CC3COC(O3)C21 | false | CC1(C)CCC2CC3CCC(C3)C21 | O=S1(=O)OCC2CC3COC(O3)C21 | 206.219 | 41.3798 | -0.5236 | 5 | 0 | 23 | 61.83 |
CN1C(N)=C(Cl)C2=C1COC(=O)O2 | Cn1c(N)c(Cl)c2c1COC(=O)O2 | false | CC1CCC2C(C)C(C)C(C)C2C1 | O=C1OCc2[nH]ccc2O1 | 202.597 | 45.6484 | 1.2897 | 5 | 1 | 20 | 66.48 |
CC(O)=CC1=CC(=CO1)S(N)(=O)=O | CC(O)=Cc1cc(S(N)(=O)=O)co1 | false | CC(C)CC1CCC(C(C)(C)C)C1 | c1ccoc1 | 203.219 | 46.361 | 0.8458 | 4 | 2 | 22 | 93.53 |
CC1CN2NS(=O)(=O)N(N)CC12C | CC1CN2NS(=O)(=O)N(N)CC12C | true | CC1CC2(C)C(C)CC2CC1(C)C | O=S1(=O)NCC2CCN2N1 | 206.271 | 47.2239 | -1.3645 | 4 | 2 | 27 | 78.67 |
CC1CNC(=N)C2=C(C=NS2)N1C | CC1CNC(=N)c2sncc2N1C | false | CC1CCC(C)C2CCCC2C1C | N=C1NCCNc2cnsc21 | 196.279 | 54.8104 | 0.89637 | 4 | 2 | 25 | 52.01 |
CC1=C2C(=NS1)N(N)C1=C2C=CC1 | Cc1snc2c1c1c(n2N)CC=C1 | false | CC1CCC2C(C)C3CCCC3C12 | C1=Cc2c([nH]c3nscc23)C1 | 191.259 | 55.2354 | 1.68932 | 4 | 1 | 22 | 43.84 |
CC1=CC2=C(OC3CCCNC23)S1 | Cc1cc2c(s1)OC1CCCNC21 | false | CC1CC2CC3CCCCC3C2C1 | c1cc2c(s1)OC1CCCNC21 | 195.287 | 53.4497 | 2.24202 | 3 | 1 | 26 | 21.26 |
CC1C2NCC2N(C)C(=O)S1(=O)=O | CC1C2NCC2N(C)C(=O)S1(=O)=O | true | CC1C2CCC2C(C)C(C)(C)C1C | O=C1NC2CNC2CS1(=O)=O | 204.251 | 47.1195 | -0.8045 | 4 | 1 | 25 | 66.48 |
CCOCC1CC2=NSC(O)=C2N1 | CCOCC1Cc2nsc(O)c2N1 | false | CCCCC1CC2CCC(C)C2C1 | c1snc2c1NCC2 | 200.263 | 51.3865 | 1.2218 | 5 | 2 | 25 | 54.38 |
NC(C=C)C1NC2=C(Cl)C=CN=C12 | C=CC(N)C1Nc2c(Cl)ccnc21 | false | CCC(C)C1CC2C(C)CCCC12 | c1cnc2c(c1)NC2 | 195.653 | 53.7831 | 1.7149 | 3 | 2 | 23 | 50.94 |
NC1CCC1C(O)CC1=NSN=C1 | NC1CCC1C(O)Cc1cnsn1 | false | CC1CCC1C(C)CC1CCCC1 | c1nsnc1CCC1CCC1 | 199.279 | 50.3192 | 0.1788 | 5 | 2 | 26 | 72.03 |
CC12CC(COS(=O)(=O)NOC1)N2 | CC12CONS(=O)(=O)OCC(C1)N2 | false | CC1(C)CCCC2(C)CC(CC1)C2 | O=S1(=O)NOCC2CC(CO1)N2 | 208.239 | 43.9052 | -1.0968 | 5 | 2 | 25 | 76.66 |
CC1OS(=O)(=O)C(C=C)C2CC1O2 | C=CC1C2CC(O2)C(C)OS1(=O)=O | false | CCC1C2CC(C2)C(C)CC1(C)C | O=S1(=O)CC2CC(CO1)O2 | 204.247 | 46.7298 | 0.447 | 4 | 0 | 25 | 52.6 |
O=CC12CC(N1)C1CS(=O)(=O)CC21 | O=CC12CC(N1)C1CS(=O)(=O)CC12 | false | CCC12CC(C1)C1CC(C)(C)CC12 | O=S1(=O)CC2C3CC(N3)C2C1 | 201.247 | 45.9695 | -1.0396 | 4 | 1 | 24 | 63.24 |
CN(C)C(=S)NNC=C(C#C)C#N | C#CC(C#N)=CNNC(=S)N(C)C | false | CCC(CC)CCCC(C)C(C)C | 194.263 | 55.0854 | -0.03222 | 3 | 2 | 23 | 51.09 | |
NC1=CC2=NSC(CCCC1)=C2Cl | NC1=Cc2nsc(c2Cl)CCCC1 | false | CC1CCCCC2CCC(C1)C2C | C1=Cc2cc(sn2)CCCC1 | 214.721 | 56.8434 | 2.8225 | 3 | 1 | 24 | 38.91 |
CC1=NNCC1(O)S(=O)(=O)CC#C | C#CCS(=O)(=O)C1(O)CNN=C1C | false | CCCC(C)(C)C1(C)CCCC1C | C1=NNCC1 | 202.235 | 48.6813 | -1.2979 | 5 | 2 | 23 | 78.76 |
CN(C(N)=S)C(CCCC#N)=NO | CN(C(N)=S)C(CCCC#N)=NO | true | CCCCCC(CC)C(C)C(C)C | 200.267 | 53.2339 | 0.64338 | 4 | 2 | 25 | 85.64 | |
CC1=CN=C(C)N=C(C1)NC(N)=S | CC1=CN=C(C)N=C(NC(N)=S)C1 | false | CC(C)CC1CC(C)CCC(C)C1 | C1=CN=CN=CC1 | 196.279 | 58.8391 | 0.944 | 3 | 2 | 25 | 62.77 |
CC1(NC=O)C(N)C2=CSC(N)=C12 | CC1(NC=O)c2c(csc2N)C1N | false | CCCC1(C)C(C)C2CCC(C)C21 | c1scc2c1CC2 | 197.263 | 52.2115 | 0.3049 | 4 | 3 | 24 | 81.14 |
NCCC1=CC2=NC=CC=NN2S1 | NCCC1=CC2=NC=CC=NN2S1 | true | CCCC1CC2CCCCCC2C1 | C1=CN=C2C=CSN2N=C1 | 194.263 | 56.2514 | 1.0945 | 5 | 1 | 23 | 53.98 |
COC1=C(CC#C)CNC(=S)NC1 | C#CCC1=C(OC)CNC(=S)NC1 | false | CCCC1CCC(C)CCC1CC | S=C1NCC=CCN1 | 196.275 | 56.0884 | 0.3879 | 2 | 2 | 25 | 33.29 |
CS(=O)(=O)CN1CC(C1)C1CNC1 | CS(=O)(=O)CN1CC(C2CNC2)C1 | false | CC(C)(C)CC1CC(C2CCC2)C1 | C1NCC1C1CNC1 | 204.295 | 51.1335 | -0.8603 | 4 | 1 | 29 | 49.41 |
CC(OCC1=CN=C(C)S1)C(C)=O | CC(=O)C(C)OCc1cnc(C)s1 | false | CC1CCC(CCC(C)C(C)C)C1 | c1cscn1 | 199.275 | 51.783 | 1.94562 | 4 | 0 | 26 | 39.19 |
CNC(=S)N(N)C1CCC(=C1)C#C | C#CC1=CC(N(N)C(=S)NC)CC1 | false | CCC1CCC(C(C)C(C)CC)C1 | C1=CCCC1 | 195.291 | 57.6221 | 0.3884 | 2 | 2 | 26 | 41.29 |
CN=C1CNC2=CNS(=O)(=O)C2=N1 | CN=C1CNC2=CNS(=O)(=O)C2=N1 | true | CCC1CCC2CCC(C)(C)C2C1 | N=C1CNC2=CNS(=O)(=O)C2=N1 | 200.223 | 48.9352 | -1.2092 | 4 | 2 | 21 | 82.92 |
CC1=NN=C(C2OC2C1)S(O)(=O)=O | CC1=NN=C(S(=O)(=O)O)C2OC2C1 | false | CC1CCC(C(C)(C)C)C2CC2C1 | C1=NN=CC2OC2C1 | 204.207 | 45.3706 | -0.1803 | 5 | 1 | 21 | 91.62 |
NN=C1SNC(=N1)C1(CC1)C1CO1 | NN=c1nc(C2(C3CO3)CC2)[nH]s1 | false | CCC1CCC(C2(C3CC3)CC2)C1 | N=c1nc(C2(C3CO3)CC2)[nH]s1 | 198.251 | 46.8671 | -0.324 | 5 | 2 | 23 | 79.59 |
CC1CC(CNS1(=O)=O)OCC=C | C=CCOC1CNS(=O)(=O)C(C)C1 | false | CCCCC1CCC(C)(C)C(C)C1 | O=S1(=O)CCCCN1 | 205.279 | 50.9385 | 0.2692 | 3 | 1 | 28 | 55.4 |
CC1CC2=C(CN1C)N(N)SC2=O | CC1Cc2c(n(N)sc2=O)CN1C | false | CC1CC2C(C)CC(C)C2CC1C | O=c1s[nH]c2c1CCNC2 | 199.279 | 53.3624 | 0 | 5 | 1 | 26 | 51.26 |
CCC1=NC=CC2=C(Cl)C=NN2N1 | CCC1=NC=Cc2c(Cl)cnn2N1 | false | CCC1CCCC2C(C)CCC2C1 | C1=Cc2ccnn2NC=N1 | 196.641 | 53.3577 | 1.8728 | 4 | 1 | 22 | 42.21 |
OC1=CN(C=C1Cl)N1SC(=O)C=C1 | O=c1ccn(-n2cc(O)c(Cl)c2)s1 | false | CC1CCC(C2CC(C)C(C)C2)C1 | O=c1ccn(-n2cccc2)s1 | 216.649 | 50.4818 | 1.3817 | 5 | 1 | 18 | 47.16 |
CC1=C2NC(=O)SN2C2=C1C=CS2 | Cc1c2ccsc2n2sc(=O)[nH]c12 | false | CC1CC2C(C)C3CCCC3C2C1 | O=c1[nH]c2cc3ccsc3n2s1 | 210.283 | 56.0147 | 2.21222 | 4 | 1 | 19 | 37.27 |
C=NN=CNC(=O)CC1=CC=CS1 | C=NN=CNC(=O)Cc1cccs1 | false | CCCCCC(C)CC1CCCC1 | c1ccsc1 | 195.247 | 54.2067 | 1.0507 | 4 | 1 | 22 | 53.82 |
CC1CC2=CSC(N)=C2N1NC=N | CC1Cc2csc(N)c2N1NC=N | false | CCCC1C(C)CC2CCC(C)C21 | c1scc2c1CCN2 | 196.279 | 56.2958 | 1.19297 | 4 | 3 | 25 | 65.14 |
CC(C#C)S(=O)(=O)N(CC=O)C=N | C#CC(C)S(=O)(=O)N(C=N)CC=O | false | CCCC(CC)C(C)(C)C(C)CC | 202.235 | 48.7685 | -0.55413 | 4 | 1 | 23 | 78.3 | |
CNC1=CCC2=C(NC=C2Cl)C=C1 | CNC1=CCc2c(Cl)c[nH]c2C=C1 | false | CCC1CCC2CCC(C)C2CC1 | C1=CCc2cc[nH]c2C=C1 | 194.665 | 55.6834 | 2.3407 | 1 | 2 | 24 | 27.82 |
CC1CN(CC1=O)S(=O)(=O)CC#C | C#CCS(=O)(=O)N1CC(=O)C(C)C1 | false | CCCC(C)(C)C1CC(C)C(C)C1 | O=C1CCNC1 | 201.247 | 48.3638 | -0.5298 | 3 | 0 | 24 | 54.45 |
CC(C=C(N)C#CS(O)(=O)=O)=NO | CC(C=C(N)C#CS(=O)(=O)O)=NO | false | CCC(C)CC(C)CCC(C)(C)C | 204.207 | 46.4905 | -0.4722 | 5 | 3 | 21 | 112.98 | |
NC(=S)NC1CC(C1)C(CO)C=O | NC(=S)NC1CC(C(C=O)CO)C1 | false | CCC(CC)C1CC(CC(C)C)C1 | C1CCC1 | 202.279 | 53.0729 | -0.5944 | 3 | 3 | 27 | 75.35 |
CCC12CS(=O)(=O)N1CC(O)C2=C | C=C1C(O)CN2C1(CC)CS2(=O)=O | false | CCC12CC(C)(C)C1CC(C)C2C | C=C1CCN2C1CS2(=O)=O | 203.263 | 48.6616 | -0.2887 | 3 | 1 | 26 | 57.61 |
CC12NN(C=O)S(=O)(=O)C1CC=C2 | CC12C=CCC1S(=O)(=O)N(C=O)N2 | false | CCC1CC2(C)CCCC2C1(C)C | O=S1(=O)NNC2C=CCC21 | 202.235 | 45.9085 | -0.62 | 4 | 1 | 23 | 66.48 |
CC1CC2=NSC(OCCO1)=C2N | CC1Cc2nsc(c2N)OCCO1 | false | CC1CCCCC2CCC(C1)C2C | c1c2nsc1OCCOCC2 | 200.263 | 51.1394 | 1.0653 | 5 | 1 | 25 | 57.37 |
CCCC#CC(N)C1=C(C)SC=C1 | CCCC#CC(N)c1ccsc1C | false | CCCCCC(C)C1CCCC1C | c1ccsc1 | 193.315 | 58.6684 | 2.85982 | 2 | 1 | 28 | 26.02 |
COCC1=NC2(CC2N1)S(N)(=O)=O | COCC1=NC2(S(N)(=O)=O)CC2N1 | false | CCCC1CC2CC2(C(C)(C)C)C1 | C1=NC2CC2N1 | 205.239 | 46.6899 | -1.6084 | 5 | 2 | 24 | 93.78 |
CC=C1CONC(=S)N1C1CNC1 | CC=C1CONC(=S)N1C1CNC1 | true | CCC1CCCC(C)C1C1CCC1 | C=C1CONC(=S)N1C1CNC1 | 199.279 | 53.9394 | -0.0163 | 3 | 2 | 26 | 36.53 |
NC(=N)OC12CCC1COS2(=O)=O | N=C(N)OC12CCC1COS2(=O)=O | false | CC(C)CC12CCC1CCC2(C)C | O=S1(=O)OCC2CCC21 | 206.223 | 43.3259 | -0.63723 | 5 | 2 | 23 | 102.47 |
CN(C)N=CC(=C)CC1=NSC=N1 | C=C(C=NN(C)C)Cc1ncsn1 | false | CC(C)CCC(C)CC1CCCC1 | c1ncsn1 | 196.279 | 54.932 | 1.1842 | 5 | 0 | 25 | 41.38 |
OS(=O)(=O)C1C2CC1C(OC=C)O2 | C=COC1OC2CC1C2S(=O)(=O)O | false | CCCC1CC2CC1C2C(C)(C)C | C1OC2CC1C2 | 206.219 | 43.3866 | 0.1477 | 4 | 1 | 23 | 72.83 |
CC(N)C=C(C)C(=C)C1=NC=NS1 | C=C(C(C)=CC(C)N)c1ncns1 | false | CC(C)CC(C)C(C)C1CCCC1 | c1ncsn1 | 195.291 | 56.3494 | 1.8448 | 4 | 1 | 26 | 51.8 |
ON1C(COCC#C)=CCS1(=O)=O | C#CCOCC1=CCS(=O)(=O)N1O | false | CCCCCC1CCC(C)(C)C1C | O=S1(=O)CC=CN1 | 203.219 | 45.1473 | -0.4453 | 4 | 1 | 22 | 66.84 |
OC1=C(OC=N1)C1=CC(=CS1)C#N | N#Cc1csc(-c2ocnc2O)c1 | false | CCC1CCC(C2CCCC2C)C1 | c1csc(-c2cnco2)c1 | 192.199 | 46.1958 | 1.98038 | 5 | 1 | 17 | 70.05 |
CC(CC1=CSC(N)=C1CN)=NO | CC(Cc1csc(N)c1CN)=NO | false | CCC(C)CC1CCC(C)C1CC | c1ccsc1 | 199.279 | 55.2223 | 1.1816 | 5 | 3 | 26 | 84.63 |
OC12CCOCCC1NNS2(=O)=O | O=S1(=O)NNC2CCOCCC21O | false | CC1(C)CCC2CCCCCC21C | O=S1(=O)NNC2CCOCCC21 | 208.239 | 43.982 | -1.7084 | 5 | 3 | 25 | 87.66 |
NCC1=C(C=C)C=C(NCCO)S1 | C=Cc1cc(NCCO)sc1CN | false | CCCCC1CC(CC)C(CC)C1 | c1ccsc1 | 198.291 | 57.8769 | 1.254 | 4 | 3 | 27 | 58.28 |
CC1=C(OC(=C)CN2CC2)N=NS1 | C=C(CN1CC1)Oc1nnsc1C | false | CC(CC1CC1)CC1CCCC1C | C=C(CN1CC1)Oc1csnn1 | 197.263 | 50.854 | 1.05462 | 5 | 0 | 24 | 38.02 |
CC1CC2(C)CS(=O)(=O)C(C)CC12 | CC1CC2(C)CS(=O)(=O)C(C)CC12 | true | CC1CC2(C)CC(C)(C)C(C)CC12 | O=S1(=O)CCC2CCC2C1 | 202.319 | 53.2438 | 1.8557 | 2 | 0 | 31 | 34.14 |
CNN(C(N)=S)C(C)=C(C)OC=C | C=COC(C)=C(C)N(NC)C(N)=S | false | CCCC(C)C(C)C(CC)C(C)C | 201.295 | 57.3401 | 1.0779 | 3 | 2 | 28 | 50.52 | |
O=CN1NC2=C(O1)N=C(S2)C1CC1 | O=CN1Nc2sc(C3CC3)nc2O1 | false | CCC1CC2CC(C3CC3)CC2C1 | C1CC1c1nc2c(s1)NNO2 | 197.219 | 46.2427 | 1.1132 | 5 | 1 | 20 | 54.46 |
NNC1=NS(=O)(=O)C2C=COC2O1 | NNC1=NS(=O)(=O)C2C=COC2O1 | true | CCC1CC2CCCC2C(C)(C)C1 | O=S1(=O)N=COC2OC=CC21 | 205.195 | 42.5639 | -1.5957 | 6 | 2 | 20 | 103.01 |
CC(CO)C1=COCONC(=S)N1 | CC(CO)C1=COCONC(=S)N1 | true | CCC(C)C1CCCCCC(C)C1 | S=C1NC=COCON1 | 204.251 | 50.2392 | -0.1604 | 4 | 3 | 25 | 62.75 |
CC(C)OC1=C(CO)OC(N)=C1Cl | CC(C)Oc1c(CO)oc(N)c1Cl | false | CCC1CC(C)C(C)C1CC(C)C | c1ccoc1 | 205.641 | 49.8172 | 1.7947 | 4 | 2 | 25 | 68.62 |
CC1(CO)CC2=CSC=C2OC=C1 | CC1(CO)C=COc2cscc2C1 | false | CCC1(C)CCCC2CCCC2C1 | C1=COc2cscc2CC1 | 196.271 | 52.9838 | 2.1953 | 3 | 1 | 25 | 29.46 |
CN(C)CC1COC(=C)N1C(N)=S | C=C1OCC(CN(C)C)N1C(N)=S | false | CC(C)CC1CCC(C)C1C(C)C | C=C1NCCO1 | 201.295 | 56.0584 | -0.0364 | 3 | 1 | 28 | 41.73 |
NCC1OC2CC22OS(=O)(=O)NC12 | NCC1OC2CC23OS(=O)(=O)NC13 | false | CCC1CC2CC23CC(C)(C)CC13 | O=S1(=O)NC2COC3CC23O1 | 206.223 | 41.9919 | -1.9118 | 5 | 2 | 23 | 90.65 |
CC12CC3C(C3(O)C1)S(=O)(=O)N2O | CC12CC3C(C3(O)C1)S(=O)(=O)N2O | true | CC1C2(C)CC3C(C1(C)C)C3(C)C2 | O=S1(=O)NC2CC3C(C2)C31 | 205.235 | 42.4121 | -0.697 | 4 | 2 | 24 | 77.84 |
CC1=CC2=CSC(N)=C2CC2OC12 | CC1=Cc2csc(N)c2CC2OC12 | false | CC1CCC2CC(C)C3CC3CC12 | C1=CC2OC2Cc2cscc21 | 193.271 | 54.7474 | 2.0571 | 3 | 1 | 24 | 38.55 |
CCCC1=C(CN)SN2N=CN=C12 | CCCc1c(CN)sn2ncnc12 | false | CCCC1C(CC)CC2CCCC21 | c1nc2ccsn2n1 | 196.279 | 52.7504 | 1.202 | 5 | 1 | 25 | 56.21 |
CC1=CN2C=NSC2=C1C(=C)C=O | C=C(C=O)c1c(C)cn2cnsc12 | false | CCC(C)C1C(C)CC2CCCC21 | c1cc2sncn2c1 | 192.243 | 52.904 | 1.91632 | 4 | 0 | 21 | 34.37 |
CC1=CC(Cl)=C(C)N1CC(O)C#C | C#CC(O)Cn1c(C)cc(Cl)c1C | false | CCC(C)CC1C(C)CC(C)C1C | c1cc[nH]c1 | 197.665 | 53.7558 | 1.75244 | 2 | 1 | 25 | 25.16 |
CNC1COC(=NN=C)S(=O)(=O)C1 | C=NN=C1OCC(NC)CS1(=O)=O | false | CCCC1CCC(CC)CC1(C)C | N=C1OCCCS1(=O)=O | 205.239 | 49.5705 | -1.009 | 6 | 1 | 24 | 80.12 |
CC=CC1C(=CN(O)S1(=O)=O)C#C | C#CC1=CN(O)S(=O)(=O)C1C=CC | false | CCCC1C(CC)CC(C)C1(C)C | O=S1(=O)CC=CN1 | 199.231 | 48.0633 | 0.4828 | 3 | 1 | 22 | 57.61 |
CC(=C)CN(N=C)C(=O)S(N)(=O)=O | C=NN(CC(=C)C)C(=O)S(N)(=O)=O | false | CCC(CC(C)C)C(C)C(C)(C)C | 205.239 | 49.5722 | -0.1114 | 4 | 1 | 24 | 92.83 | |
O=C1N=CN2NCC3C12CS3(=O)=O | O=C1N=CN2NCC3C12CS3(=O)=O | true | CC1CCC2CCC3C(C)(C)CC123 | O=C1N=CN2NCC3C12CS3(=O)=O | 201.207 | 43.6465 | -2.0891 | 5 | 1 | 20 | 78.84 |
CNCCCC1=CNS(=O)(=O)C1=C | C=C1C(CCCNC)=CNS1(=O)=O | false | CCCCCC1CCC(C)(C)C1C | C=C1C=CNS1(=O)=O | 202.279 | 52.4392 | 0.3166 | 3 | 2 | 27 | 58.2 |
CCC(NC(=S)NC(C)=C)=NNC | C=C(C)NC(=S)NC(CC)=NNC | false | CCCC(CC)CC(C)CC(C)C | 200.311 | 60.4691 | 0.927 | 3 | 3 | 29 | 48.45 | |
ON1C=NC2C(=C1)C(=C)NS2(=O)=O | C=C1NS(=O)(=O)C2N=CN(O)C=C12 | false | CC1CCC2C(C1)C(C)CC2(C)C | C=C1NS(=O)(=O)C2N=CNC=C12 | 201.207 | 45.184 | -0.6238 | 5 | 2 | 20 | 82 |
CC1CC2OCCC12C1=NN=CS1 | CC1CC2OCCC12c1nncs1 | false | CC1CC2CCCC12C1CCCC1 | c1nnc(C23CCOC2CC3)s1 | 196.275 | 49.725 | 1.6046 | 4 | 0 | 25 | 35.01 |
CC1ONC(=S)NC1C1(CO1)C#N | CC1ONC(=S)NC1C1(C#N)CO1 | false | CCC1(C2CC(C)CCC2C)CC1 | S=C1NOCC(C2CO2)N1 | 199.235 | 47.5004 | -0.55462 | 4 | 2 | 22 | 69.61 |
CN1CCNCC(=CC#C)S1(=O)=O | C#CC=C1CNCCN(C)S1(=O)=O | false | CCCC1CCCCC(C)C1(C)C | C=C1CNCCNS1(=O)=O | 200.263 | 51.3355 | -0.6317 | 3 | 1 | 25 | 49.41 |
NCC1=NC2=CC(Cl)=C(O)C=C2O1 | NCc1nc2cc(Cl)c(O)cc2o1 | false | CCC1CC2CC(C)C(C)CC2C1 | c1ccc2ocnc2c1 | 198.609 | 48.5752 | 1.6455 | 4 | 2 | 20 | 72.28 |
CN1C(CN(O)C1=S)C1CC1(C)O | CN1C(=S)N(O)CC1C1CC1(C)O | false | CC1CC(C2CC2(C)C)C(C)C1C | S=C1NCC(C2CC2)N1 | 202.279 | 51.3723 | 0.0474 | 3 | 2 | 27 | 46.94 |
C=CNC(=O)S(=O)(=O)CC1CCO1 | C=CNC(=O)S(=O)(=O)CC1CCO1 | true | CCCC(C)C(C)(C)CC1CCC1 | C1COC1 | 205.235 | 46.8725 | 0.0432 | 4 | 1 | 24 | 72.47 |
NS(=O)(=O)OC1COC11CCC=C1 | NS(=O)(=O)OC1COC12C=CCC2 | false | CC(C)(C)CC1CCC12CCCC2 | C1=CC2(CC1)CCO2 | 205.235 | 45.0372 | -0.3059 | 4 | 1 | 24 | 78.62 |
CC1C2C1C(OC1=C2SN=N1)=NN | CC1C2C(=NN)Oc3nnsc3C12 | false | CCC1CC2CCCC2C2C(C)C12 | N=C1Oc2nnsc2C2CC12 | 196.235 | 47.5544 | 0.5522 | 6 | 1 | 21 | 73.39 |
CC1C(=O)CC2=C1C(Cl)=CC(=N)O2 | CC1C(=O)Cc2oc(=N)cc(Cl)c21 | false | CC1CC(C)C2C(C1)CC(C)C2C | N=c1ccc2c(o1)CC(=O)C2 | 197.621 | 46.6987 | 1.64117 | 3 | 1 | 21 | 54.06 |
NC(=S)NNCC1=CC(=O)C2CC12 | NC(=S)NNCC1=CC(=O)C2CC12 | true | CC(C)CCCC1CC(C)C2CC12 | O=C1C=CC2CC12 | 197.263 | 52.6108 | -0.5306 | 3 | 3 | 24 | 67.15 |
O=S1(=O)CC2C1C=C1COC=CC21 | O=S1(=O)CC2C3C=COCC3=CC21 | false | CC1(C)CC2C3CCCCC3CC21 | O=S1(=O)CC2C3C=COCC3=CC21 | 198.243 | 47.7298 | 0.4997 | 3 | 0 | 23 | 43.37 |
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