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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCOC(C)C=CN(O)S(C)(=O)=O | CCOC(C)C=CN(O)S(C)(=O)=O | true | CCCC(C)CCC(C)C(C)(C)C | 209.267 | 48.6973 | 0.5759 | 4 | 1 | 28 | 66.84 | |
CC(=C)N1C2CNN=C2CS1(=O)=O | C=C(C)N1C2CNN=C2CS1(=O)=O | false | CC(C)C1C2CCCC2CC1(C)C | O=S1(=O)CC2=NNCC2N1 | 201.251 | 49.6655 | -0.5068 | 4 | 1 | 24 | 61.77 |
CC(=CCN)C#CS(=O)(=O)NC=C | C=CNS(=O)(=O)C#CC(C)=CCN | false | CCCC(C)CCC(C)(C)CCC | 200.263 | 52.8399 | -0.0848 | 3 | 2 | 25 | 72.19 | |
CN1C=C(C=N1)C1=CC(Cl)=C(N)S1 | Cn1cc(-c2cc(Cl)c(N)s2)cn1 | false | CC1CCC(C2CC(C)C(C)C2)C1 | c1csc(-c2cn[nH]c2)c1 | 213.693 | 55.9434 | 2.3842 | 4 | 1 | 21 | 43.84 |
COC1=CSC(CONC(N)=O)=C1 | COc1csc(CONC(N)=O)c1 | false | CCC1CCC(CCCC(C)C)C1 | c1ccsc1 | 202.235 | 48.3791 | 0.8566 | 4 | 2 | 23 | 73.58 |
NC1C2(CC2NS1(=O)=O)C1(O)CC1 | NC1C2(C3(O)CC3)CC2NS1(=O)=O | false | CC1C(C)(C)CC2CC21C1(C)CC1 | O=S1(=O)CC2(C3CC3)CC2N1 | 204.251 | 45.0527 | -1.5122 | 4 | 3 | 25 | 92.42 |
NC1=NSC=C1CC(=O)C(=O)C#N | N#CC(=O)C(=O)Cc1csnc1N | false | CCC(C)C(C)CC1CCCC1C | c1cnsc1 | 195.203 | 45.8574 | -0.07042 | 6 | 1 | 18 | 96.84 |
O=S1(=O)CC2=C(CC3=C2SN=N3)O1 | O=S1(=O)CC2=C(Cc3nnsc32)O1 | false | CC1(C)CC2CC3CCCC3C2C1 | O=S1(=O)CC2=C(Cc3nnsc32)O1 | 216.243 | 45.4048 | 0.1653 | 6 | 0 | 17 | 69.15 |
CC1=CC2CCN2N2N=CC(Cl)=C12 | CC1=CC2CCN2n2ncc(Cl)c21 | false | CC1CCC2C3CCC3CC(C)C12 | C1=CC2CCN2n2nccc21 | 195.653 | 52.377 | 1.6637 | 3 | 0 | 23 | 21.06 |
NCC(=C)CN=CN1C=C(Cl)C=N1 | C=C(CN)CN=Cn1cc(Cl)cn1 | false | CCC(C)CCCC1CCC(C)C1 | c1cn[nH]c1 | 198.657 | 54.1884 | 0.9278 | 4 | 1 | 24 | 56.2 |
CC1CC2C(N)C1(N)CNS2(=O)=O | CC1CC2C(N)C1(N)CNS2(=O)=O | true | CC1CC2C(C)C1(C)CCC2(C)C | O=S1(=O)NCC2CCC1C2 | 205.283 | 49.3853 | -1.6474 | 4 | 3 | 28 | 98.21 |
CC1COS(=O)(=O)C(C=C)C(C)O1 | C=CC1C(C)OC(C)COS1(=O)=O | false | CCC1C(C)CC(C)CCC1(C)C | O=S1(=O)CCOCCO1 | 206.263 | 48.8658 | 0.6946 | 4 | 0 | 27 | 52.6 |
CC(C)CC1=C(O)C=CC(C)=C1Cl | Cc1ccc(O)c(CC(C)C)c1Cl | false | CC(C)CC1C(C)CCC(C)C1C | c1ccccc1 | 198.693 | 56.3958 | 3.55252 | 1 | 1 | 28 | 20.23 |
CNC(=O)N1C=CC(=C)CS1(=O)=O | C=C1C=CN(C(=O)NC)S(=O)(=O)C1 | false | CCC(C)C1CCC(C)CC1(C)C | C=C1C=CNS(=O)(=O)C1 | 202.235 | 48.3615 | 0.0411 | 3 | 1 | 23 | 66.48 |
NC1C(O)C(CC1=C)NC(=S)NO | C=C1CC(NC(=S)NO)C(O)C1N | false | CCC(C)CC1CC(C)C(C)C1C | C=C1CCCC1 | 203.267 | 52.1831 | -1.1436 | 4 | 5 | 26 | 90.54 |
ON=C1CNS(=O)(=O)N(O1)C1CC1 | O=S1(=O)NCC(=NO)ON1C1CC1 | false | CCC1CCC(C)(C)C(C2CC2)C1 | N=C1CNS(=O)(=O)N(C2CC2)O1 | 207.211 | 42.09 | -0.9819 | 5 | 2 | 22 | 91.23 |
CC1C2CN=C3NC(=S)NOCC123 | CC1C2CN=C3NC(=S)NOCC312 | false | CC1CCCC23C(CCC2C3C)C1 | S=C1NOCC23CC2CN=C3N1 | 197.263 | 52.2104 | 0.0601 | 3 | 2 | 24 | 45.65 |
CCOC1(CCC1=O)C1=CC=NS1 | CCOC1(c2ccns2)CCC1=O | false | CCCC1(C2CCCC2)CCC1C | O=C1CCC1c1ccns1 | 197.259 | 49.659 | 1.7378 | 4 | 0 | 24 | 39.19 |
CCN1C(SN=C1C#CC)=NNC | CC#Cc1nsc(=NNC)n1CC | false | CCCC1CCC(CCC)C1CC | N=c1[nH]cns1 | 196.279 | 52.9527 | 0.371 | 5 | 1 | 25 | 42.21 |
CCC1C(O)C2=CSC(C3CO3)=C12 | CCC1c2c(csc2C2CO2)C1O | false | CCC1C(C)C2CCC(C3CC3)C12 | c1sc(C2CO2)c2c1CC2 | 196.271 | 51.0038 | 2.36 | 3 | 1 | 25 | 32.76 |
CC1=CN(O)S(=O)(=O)C(C)(C)OC1 | CC1=CN(O)S(=O)(=O)C(C)(C)OC1 | true | CC1CCC(C)(C)C(C)(C)C(C)C1 | O=S1(=O)COCC=CN1 | 207.251 | 46.3333 | 0.6775 | 4 | 1 | 26 | 66.84 |
OC1CC(C(=C)C1O)C1=NC=NS1 | C=C1C(c2ncns2)CC(O)C1O | false | CC1CC(C2CCCC2)C(C)C1C | C=C1CCCC1c1ncns1 | 198.247 | 48.4206 | 0.3034 | 5 | 2 | 23 | 66.24 |
CCC1=C2CC(=NO)C(=O)C2=NS1 | CCc1snc2c1CC(=NO)C2=O | false | CCC1CC2C(CC)CCC2C1C | N=C1Cc2csnc2C1=O | 196.231 | 48.748 | 1.2745 | 5 | 1 | 21 | 62.55 |
C=C(CC1=C(C=CS1)C1CN1)C=O | C=C(C=O)Cc1sccc1C1CN1 | false | CCC(C)CC1CCCC1C1CC1 | c1cc(C2CN2)cs1 | 193.271 | 53.9707 | 1.69 | 3 | 1 | 24 | 39.01 |
COC1=CC(C)NNC(=S)N(O)C1 | COC1=CC(C)NNC(=S)N(O)C1 | true | CCC1CC(C)CCC(C)C(C)C1 | S=C1NCC=CCNN1 | 203.267 | 51.9159 | -0.0109 | 4 | 3 | 26 | 56.76 |
O=C(C#C)N1CC2=C(SC=N2)N=C1 | C#CC(=O)N1C=Nc2scnc2C1 | false | CCC(C)C1CCC2CCCC2C1 | C1=Nc2scnc2CN1 | 191.215 | 49.649 | 0.7783 | 4 | 0 | 18 | 45.56 |
CCC1=CC2=C(S1)N(C)C=CC=N2 | CCc1cc2c(s1)N(C)C=CC=N2 | false | CCC1CC2CCCCC(C)C2C1 | C1=CNc2sccc2N=C1 | 192.287 | 59.392 | 2.9763 | 3 | 0 | 25 | 15.6 |
O=C(NCC=CC#N)C1=NSC=C1 | N#CC=CCNC(=O)c1ccsn1 | false | CCCCCCC(C)C1CCCC1 | c1cnsc1 | 193.231 | 49.2002 | 0.95268 | 4 | 1 | 20 | 65.78 |
C=CC1(CONC(=S)N1)C1CCN1 | C=CC1(C2CCN2)CONC(=S)N1 | false | CCC1(C2CCC2)CCCC(C)C1 | S=C1NOCC(C2CCN2)N1 | 199.279 | 54.1571 | -0.3176 | 3 | 3 | 26 | 45.32 |
CN1C2=CC(O)CC2NCS1(=O)=O | CN1C2=CC(O)CC2NCS1(=O)=O | true | CC1CC2CCC(C)(C)C(C)C2C1 | O=S1(=O)CNC2CCC=C2N1 | 204.251 | 47.1803 | -1.1742 | 4 | 2 | 25 | 69.64 |
CC1ON2C3=C(NCC3)C(Cl)=C2O1 | CC1Oc2c(Cl)c3c(n2O1)CCN3 | false | CC1CC2C(C)C3CCCC3C2C1 | c1c2c(n3c1OCO3)CCN2 | 200.625 | 48.3057 | 1.2765 | 4 | 1 | 22 | 35.42 |
C=C1NC(=S)NC2=C(COC2)C=C1 | C=C1C=CC2=C(COC2)NC(=S)N1 | false | CC1CCC2CCCC2CC(C)C1 | C=C1C=CC2=C(COC2)NC(=S)N1 | 194.259 | 54.9944 | 0.8183 | 2 | 2 | 23 | 33.29 |
S=C1NC(=S)NC(N1)=CC1COC1 | S=C1NC(=S)NC(=CC2COC2)N1 | false | CC1CC(C)CC(CC2CCC2)C1 | S=C1NC(=S)NC(=CC2COC2)N1 | 215.303 | 56.9951 | -0.1736 | 3 | 3 | 22 | 45.32 |
CCN=C1C=C(Cl)C=NN1CC=O | CCN=c1cc(Cl)cnn1CC=O | false | CCCC1CCC(C)CC1CCC | N=c1cccn[nH]1 | 199.641 | 49.405 | 0.656 | 4 | 0 | 23 | 47.25 |
CC(=O)CON(C=N)S(=O)(=O)C#C | C#CS(=O)(=O)N(C=N)OCC(C)=O | false | CCC(CCC(C)C)C(C)(C)CC | 204.207 | 45.0085 | -0.66343 | 5 | 1 | 21 | 87.53 | |
CCC1=NNC(C1)S(=O)(=O)CC#C | C#CCS(=O)(=O)C1CC(CC)=NN1 | false | CCCC(C)(C)C1CCC(CC)C1 | C1=NNCC1 | 200.263 | 51.8865 | 0.1198 | 4 | 1 | 25 | 58.53 |
NCC1CN2C=C(Cl)C=C(Cl)C2=N1 | NCC1CN2C=C(Cl)C=C(Cl)C2=N1 | true | CCC1CC2CC(C)CC(C)C2C1 | C1=CC2=NCCN2C=C1 | 218.087 | 54.8554 | 1.2443 | 3 | 1 | 22 | 41.62 |
CC#CC1=C(Cl)C=C2ON=C(N)N12 | CC#Cc1c(Cl)cc2onc(N)n12 | false | CCCC1C(C)CC2CCC(C)C21 | c1cc2oncn2c1 | 195.609 | 49.4324 | 1.5343 | 4 | 1 | 19 | 56.46 |
C=COC12CC1N1C(CNC1=S)C2 | C=COC12CC3CNC(=S)N3C1C2 | false | CCCC12CC3CCC(C)C3C1C2 | S=C1NCC2CC3CC3N12 | 196.275 | 53.2627 | 0.62 | 2 | 1 | 25 | 24.5 |
CC1CCS(=O)(=O)OC11CCCC1 | CC1CCS(=O)(=O)OC12CCCC2 | false | CC1CCC(C)(C)CC12CCCC2 | O=S1(=O)CCCC2(CCCC2)O1 | 204.291 | 49.8518 | 1.6854 | 3 | 0 | 29 | 43.37 |
NC1=C(CC2=NOS(=O)(=O)C12)C=O | NC1=C(C=O)CC2=NOS(=O)(=O)C21 | false | CCC1CC2CCC(C)(C)C2C1C | O=S1(=O)ON=C2CC=CC21 | 202.191 | 43.1222 | -1.1136 | 6 | 1 | 19 | 98.82 |
CN1CC2(C1)CC1=CSC(N)=C1O2 | CN1CC2(Cc3csc(N)c3O2)C1 | false | CC1CC2(C1)CC1CCC(C)C1C2 | c1scc2c1CC1(CNC1)O2 | 196.275 | 53.2914 | 0.9494 | 4 | 1 | 25 | 38.49 |
CS(=O)(=O)NCC1OCC2C(O)C12 | CS(=O)(=O)NCC1OCC2C(O)C12 | true | CC1C2CCC(CCC(C)(C)C)C12 | C1OCC2CC12 | 207.251 | 45.5733 | -1.4587 | 4 | 2 | 26 | 75.63 |
CC1=CS(=O)(=O)C2CNC2C1CO | CC1=CS(=O)(=O)C2CNC2C1CO | true | CCC1C(C)CC(C)(C)C2CCC12 | O=S1(=O)C=CCC2NCC21 | 203.263 | 48.8313 | -0.7325 | 4 | 2 | 26 | 66.4 |
CCCN(C=O)S(=O)(=O)N(C)N=C | C=NN(C)S(=O)(=O)N(C=O)CCC | false | CCCC(CC)C(C)(C)C(C)CC | 207.255 | 49.2928 | -0.353 | 4 | 0 | 26 | 70.05 | |
NN=C1CCC2=C1N=C(CCO)S2 | NN=C1CCc2sc(CCO)nc21 | false | CCCC1CC2CCC(CC)C2C1 | N=C1CCc2scnc21 | 197.263 | 51.9492 | 0.2869 | 5 | 2 | 24 | 71.5 |
CCC1CN1C1=C(C=O)C=C(O)S1 | CCC1CN1c1sc(O)cc1C=O | false | CCC1CC(C)CC1C1CC1CC | c1csc(N2CC2)c1 | 197.259 | 52.7963 | 1.8648 | 4 | 1 | 24 | 40.31 |
CC#CC1=C(N=C(CN)S1)N1CC1 | CC#Cc1sc(CN)nc1N1CC1 | false | CCCC1CC(CC)CC1C1CC1 | c1nc(N2CC2)cs1 | 193.275 | 54.7704 | 0.7932 | 4 | 1 | 24 | 41.92 |
CC(O)C1(CC2=C(C1)C=NS2)C=C | C=CC1(C(C)O)Cc2cnsc2C1 | false | CCC1(C(C)C)CC2CCCC2C1 | c1nsc2c1CCC2 | 195.287 | 53.8328 | 1.7949 | 3 | 1 | 26 | 33.12 |
CC1C2N(O)C(=S)NCC2(C)C1=O | CC1C(=O)C2(C)CNC(=S)N(O)C12 | false | CC1CCC2(C)C(C)C(C)C2C1C | O=C1CC2NC(=S)NCC12 | 200.263 | 50.2922 | 0.1594 | 3 | 2 | 25 | 52.57 |
CCN1CCON(C=O)S(=O)(=O)N1 | CCN1CCON(C=O)S(=O)(=O)N1 | true | CCC1CCCC(CC)C(C)(C)C1 | O=S1(=O)NNCCON1 | 209.227 | 43.1575 | -1.5387 | 5 | 1 | 24 | 78.95 |
CC(=C)CC1=NN(O)C2=CSC=C12 | C=C(C)Cc1nn(O)c2cscc12 | false | CC(C)CC1CC(C)C2CCCC12 | c1n[nH]c2cscc12 | 194.259 | 53.3125 | 2.4537 | 4 | 1 | 23 | 38.05 |
CC1C2C3OC3(C)S(=O)(=O)N2C1=O | CC1C(=O)N2C1C1OC1(C)S2(=O)=O | false | CC1C(C)C2C1C1CC1(C)C2(C)C | O=C1CC2C3OC3S(=O)(=O)N12 | 203.219 | 41.9958 | -0.7083 | 4 | 0 | 22 | 66.98 |
CC1CCCNN2NC=C(Cl)C2=N1 | CC1CCCNN2NC=C(Cl)C2=N1 | true | CC1CCCCC2CCC(C)C2C1 | C1=CC2=NCCCCNN2N1 | 200.673 | 53.0444 | 0.9722 | 4 | 2 | 26 | 39.66 |
CC12OCC1C=CC21CS(=O)(=O)N1 | CC12OCC1C=CC21CS(=O)(=O)N1 | true | CC1(C)CC2(CCC3CCC32C)C1 | O=S1(=O)CC2(C=CC3COC32)N1 | 201.247 | 46.6405 | -0.3669 | 3 | 1 | 24 | 55.4 |
CC1(NCS1(=O)=O)C1=CC(=N)SN1 | CC1(c2cc(=N)s[nH]2)NCS1(=O)=O | false | CC1CCC(C2(C)CCC2(C)C)C1 | N=c1cc(C2NCS2(=O)=O)[nH]s1 | 219.291 | 48.7989 | -0.29613 | 5 | 3 | 22 | 85.81 |
OC1=C2C=CC=CC3OC3C(S1)=N2 | Oc1sc2nc1C=CC=CC1OC21 | false | CC1CC2CC1CCCCC1CC21 | C1=Cc2csc(n2)C2OC2C=C1 | 193.227 | 49.5668 | 1.8716 | 4 | 1 | 20 | 45.65 |
CC#CS(=O)(=O)CC1OCOC1C | CC#CS(=O)(=O)CC1OCOC1C | true | CCCC(C)(C)CC1CCCC1C | C1COCO1 | 204.247 | 47.5238 | 0.1434 | 4 | 0 | 25 | 52.6 |
CCC1=NC(=CS1)S(=O)(=O)NC=O | CCc1nc(S(=O)(=O)NC=O)cs1 | false | CCCC(C)(C)C1CCC(CC)C1 | c1cscn1 | 220.275 | 47.8775 | 0.1402 | 5 | 1 | 21 | 76.13 |
OC1=C(C=CS1)N=CNC1COC1 | Oc1sccc1N=CNC1COC1 | false | CC1CCCC1CCCC1CCC1 | C(=Nc1ccsc1)NC1COC1 | 198.247 | 51.8785 | 1.1019 | 4 | 2 | 23 | 53.85 |
C=C1CC(CN=C2C=CSN12)C#C | C#CC1CN=C2C=CSN2C(=C)C1 | false | CCC1CCC2CCCC2C(C)C1 | C=C1CCCN=C2C=CSN12 | 190.271 | 56.952 | 2.0292 | 3 | 0 | 23 | 15.6 |
CC(C)(OC1=NN=CS1(=O)=O)C=O | CC(C)(C=O)OC1=NN=CS1(=O)=O | false | CCC(C)(C)CC1CCCC1(C)C | O=S1(=O)C=NN=C1 | 204.207 | 46.0748 | -0.2918 | 6 | 0 | 21 | 85.16 |
CC#CCC1=CSC=C1C#CC#C | C#CC#Cc1cscc1CC#CC | false | CCCCC1CCCC1CCCC | c1ccsc1 | 184.263 | 57.184 | 2.2986 | 1 | 0 | 21 | 0 |
CC(C)(C)CC1(C)NC(=S)NC1=C | C=C1NC(=S)NC1(C)CC(C)(C)C | false | CC1CC(C)C(C)(CC(C)(C)C)C1 | C=C1CNC(=S)N1 | 198.335 | 60.4864 | 2.1727 | 1 | 2 | 31 | 24.06 |
C=CC12C3CCC1CNC3S2(=O)=O | C=CC12C3CCC1C(NC3)S2(=O)=O | false | CCC12C3CCC(C1CC3)C2(C)C | O=S1(=O)C2NCC3CCC2C31 | 199.275 | 49.8525 | 0.2951 | 3 | 1 | 26 | 46.17 |
NC(=O)C1NCCC2=C1NC(=O)S2 | NC(=O)C1NCCc2sc(=O)[nH]c21 | false | CC1CC2CCCC(C(C)C)C2C1 | O=c1[nH]c2c(s1)CCNC2 | 199.235 | 48.5818 | -0.8915 | 4 | 3 | 22 | 87.98 |
CC=CC(=O)N1NC(=S)NC=C1C | CC=CC(=O)N1NC(=S)NC=C1C | true | CCCC(C)C1CC(C)CCC1C | S=C1NC=CNN1 | 197.263 | 54.2864 | 0.6451 | 2 | 2 | 24 | 44.37 |
CN1C(=S)NC2CC12C(CN)CN | CN1C(=S)NC2CC21C(CN)CN | false | CCC(CC)C12CC1CC(C)C2C | S=C1NC2CC2N1 | 200.311 | 56.2315 | -1.149 | 3 | 3 | 29 | 67.31 |
NCC1C2N1CC1OC21S(N)(=O)=O | NCC1C2N1CC1OC12S(N)(=O)=O | false | CCC1C2CC3CC3(C(C)(C)C)C12 | C1C2OC2C2CN12 | 205.239 | 44.0476 | -2.6049 | 5 | 2 | 24 | 101.72 |
CCC1CCON=C2C=CSN2N1 | CCC1CCON=C2C=CSN2N1 | true | CCC1CCCCC2CCCC2C1 | C1=CC2=NOCCCNN2S1 | 199.279 | 53.7887 | 1.4809 | 5 | 1 | 26 | 36.86 |
CNC1=CC=C(S1)C1=CC(O)CO1 | CNc1ccc(C2=CC(O)CO2)s1 | false | CCC1CCC(C2CCC(C)C2)C1 | C1=C(c2cccs2)OCC1 | 197.259 | 53.8015 | 1.5218 | 4 | 2 | 24 | 41.49 |
CC(OC(=O)C#C)C1=NC(=O)SN1 | C#CC(=O)OC(C)c1nc(=O)s[nH]1 | false | CCC(C)CC(C)C1CCC(C)C1 | O=c1nc[nH]s1 | 198.203 | 46.0747 | 0.0688 | 5 | 1 | 19 | 72.05 |
CC(CN)OC1=C(C)SC(N)=C1Cl | Cc1sc(N)c(Cl)c1OC(C)CN | false | CCC(C)CC1C(C)CC(C)C1C | c1ccsc1 | 220.725 | 57.6228 | 2.01812 | 4 | 2 | 26 | 61.27 |
CC1=C(SC=C1)C1=CSN(N)C1=N | Cc1ccsc1-c1csn(N)c1=N | false | CC1CCC(C2CCCC2C)C1C | N=c1[nH]scc1-c1cccs1 | 211.315 | 56.3641 | 1.77979 | 5 | 2 | 22 | 54.8 |
CC1COC2=C(CO1)SC(CO)=C2 | CC1COc2cc(CO)sc2CO1 | false | CCC1CC2CCC(C)CCC2C1 | c1cc2c(s1)COCCO2 | 200.259 | 49.9878 | 1.5379 | 4 | 1 | 25 | 38.69 |
CC(CN1C=CC(Cl)=C1)C(C)C=C | C=CC(C)C(C)Cn1ccc(Cl)c1 | false | CCC(C)C(C)CC1CCC(C)C1 | c1cc[nH]c1 | 197.709 | 57.967 | 3.5997 | 1 | 0 | 29 | 4.93 |
NC1=C(O)SC2=C1C(Cl)=C(N2)C=C | C=Cc1[nH]c2sc(O)c(N)c2c1Cl | false | CCC1CC2CC(C)C(C)C2C1C | c1cc2ccsc2[nH]1 | 214.677 | 57.3539 | 2.8136 | 3 | 3 | 20 | 62.04 |
CCC(C)(C)S(=O)(=O)OC1COC1 | CCC(C)(C)S(=O)(=O)OC1COC1 | true | CCC(C)(C)C(C)(C)CC1CCC1 | C1COC1 | 208.279 | 48.9818 | 0.9202 | 4 | 0 | 29 | 52.6 |
CNC12CC(C)(C1O)N(O)S2(=O)=O | CNC12CC(C)(C1O)N(O)S2(=O)=O | true | CCC12CC(C)(C(C)C1(C)C)C2C | O=S1(=O)NC2CC1C2 | 208.239 | 43.3648 | -1.54 | 5 | 3 | 25 | 89.87 |
O=S1(=O)C=CCC2CCC2C2NC12 | O=S1(=O)C=CCC2CCC2C2NC21 | false | CC1(C)CCCC2CCC2C2CC21 | O=S1(=O)C=CCC2CCC2C2NC21 | 199.275 | 49.6025 | 0.6427 | 3 | 1 | 26 | 56.08 |
CC1=CC(O)(CN)C2=C(O1)C=CS2 | CC1=CC(O)(CN)c2sccc2O1 | false | CCC1(C)CC(C)CC2CCCC21 | C1=COc2ccsc2C1 | 197.259 | 51.6552 | 1.1906 | 4 | 2 | 24 | 55.48 |
ON(C=N)C(=S)N1CC(C=N1)C#C | C#CC1C=NN(C(=S)N(O)C=N)C1 | false | CCC1CCC(C(C)C(C)CC)C1 | C1=NNCC1 | 196.235 | 52.5282 | 0.12037 | 4 | 2 | 21 | 62.92 |
COC(=O)N1CCC(N1)S(C)(=O)=O | COC(=O)N1CCC(S(C)(=O)=O)N1 | false | CCC(C)C1CCC(C(C)(C)C)C1 | C1CNNC1 | 208.239 | 45.4955 | -0.6662 | 5 | 1 | 25 | 75.71 |
CC=C(C(=C)C(C)=C)S(=O)(=O)NN | C=C(C)C(=C)C(=CC)S(=O)(=O)NN | false | CCC(C(C)C(C)C)C(C)(C)CC | 202.279 | 53.9539 | 0.8156 | 3 | 2 | 27 | 72.19 | |
CC1=CCOC1C1=CC(Cl)=CN=N1 | CC1=CCOC1c1cc(Cl)cnn1 | false | CC1CCCC(C2CCCC2C)C1 | C1=CC(c2cccnn2)OC1 | 196.637 | 49.492 | 2.1476 | 3 | 0 | 22 | 35.01 |
CC(=NN=CN1CS(=O)(=O)C1)C#N | CC(C#N)=NN=CN1CS(=O)(=O)C1 | false | CCC(C)CCCC1CC(C)(C)C1 | O=S1(=O)CNC1 | 200.223 | 47.7068 | -0.44042 | 5 | 0 | 21 | 85.89 |
CC(C)OC1=CC(=N)N(S1)C=NN | CC(C)Oc1cc(=N)n(C=NN)s1 | false | CCCC1CC(CC(C)C)CC1C | N=c1ccs[nH]1 | 200.267 | 52.0051 | 0.56637 | 6 | 2 | 25 | 76.39 |
CC1C2=NSC(CON=CC1=O)=N2 | CC1C(=O)C=NOCc2nc1ns2 | false | CC1CCCCC2CCC(C2)C1C | O=C1C=NOCc2nc(ns2)C1 | 197.219 | 46.612 | 0.7267 | 6 | 0 | 20 | 64.44 |
CNC12C=NN=C1C=COS2(=O)=O | CNC12C=NN=C1C=COS2(=O)=O | true | CCC12CCCC1CCCC2(C)C | O=S1(=O)OC=CC2=NN=CC21 | 201.207 | 46.8625 | -0.7838 | 6 | 1 | 20 | 80.12 |
CC1OC2CC2C(=C)C2=C1C=CS2 | C=C1c2sccc2C(C)OC2CC12 | false | CC1CC2CC2C(C)C2CCCC12 | C=C1c2sccc2COC2CC12 | 192.283 | 54.748 | 3.241 | 2 | 0 | 25 | 9.23 |
C=C1NC(=S)NC2CNC1CC=C2 | C=C1NC(=S)NC2C=CCC1NC2 | false | CC1CC2CCCC(CC2)C(C)C1 | C=C1NC(=S)NC2C=CCC1NC2 | 195.291 | 57.3451 | 0.2645 | 2 | 3 | 26 | 36.09 |
ON1CC2N(NC1=S)C(C=C)C2=O | C=CC1C(=O)C2CN(O)C(=S)NN12 | false | CCC1C(C)C2CC(C)C(C)CC12 | O=C1CN2NC(=S)NCC12 | 199.235 | 48.8452 | -0.7114 | 4 | 2 | 22 | 55.81 |
ON1C(=S)N2CC(=O)C22C=CC=C12 | O=C1CN2C(=S)N(O)C3=CC=CC132 | false | CC1C(C)C2CC(C)C23CCCC13 | O=C1CN2C(=S)NC3=CC=CC132 | 194.215 | 47.8905 | 0.0533 | 3 | 1 | 19 | 43.78 |
CC(CO)NC1=C(Cl)C(N)=CN1O | CC(CO)Nc1c(Cl)c(N)cn1O | false | CCC(C)CC1C(C)CC(C)C1C | c1cc[nH]c1 | 205.645 | 51.2094 | 0.7537 | 5 | 4 | 25 | 83.44 |
CC1=C(CO)C2=NCC(C=C)N2S1 | C=CC1CN=C2C(CO)=C(C)SN21 | false | CCC1CCC2C(CC)C(C)CC12 | C1=CC2=NCCN2S1 | 196.275 | 55.5028 | 1.1832 | 4 | 1 | 25 | 35.83 |
CNC12CC(C1C)C1=C2SC(C)=N1 | CNC12CC(c3nc(C)sc31)C2C | false | CCC12CC(C3CC(C)CC31)C2C | c1nc2c(s1)C1CC2C1 | 194.303 | 54.1107 | 2.00322 | 3 | 1 | 27 | 24.92 |
NC1=NC=C(S1)C1(CC(=O)O1)C#N | N#CC1(c2cnc(N)s2)CC(=O)O1 | false | CCC1(C2CCC(C)C2)CC(C)C1 | O=C1CC(c2cncs2)O1 | 195.203 | 44.5264 | 0.39108 | 6 | 1 | 18 | 89 |
CC=NNC(C)(CO)S(=O)(=O)C#C | C#CS(=O)(=O)C(C)(CO)NN=CC | false | CCCCC(C)(CC)C(C)(C)CC | 204.251 | 50.5453 | -0.7043 | 5 | 2 | 25 | 78.76 | |
OC1C2CCCOC1C1=C2SC=C1 | OC1C2CCCOC1c1ccsc12 | false | CC1C2CCCCC1C1CCCC21 | c1cc2c(s1)C1CCCOC2C1 | 196.271 | 50.9938 | 2.0577 | 3 | 1 | 25 | 29.46 |
O=CN1CC2C=CCC2CS1(=O)=O | O=CN1CC2C=CCC2CS1(=O)=O | true | CCC1CC2CCCC2CC1(C)C | O=S1(=O)CC2CC=CC2CN1 | 201.247 | 47.2938 | -0.0195 | 3 | 0 | 24 | 54.45 |
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