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(=N)C(O)CC1CN1C(N)=S | CNC(=N)C(O)CC1CN1C(N)=S | true | CCC(C)C(C)CC1CC1C(C)C | C1CN1 | 202.283 | 54.6896 | -1.13813 | 3 | 4 | 27 | 85.14 |
CC12NC3C4C(CC3CS1(=O)=O)C24 | CC12NC3C(CC4C3C41)CS2(=O)=O | false | CC1(C)CC2CC3C4C2CC1(C)C34 | O=S1(=O)CC2CC3C4C2NC1C34 | 199.275 | 47.6925 | -0.0151 | 3 | 1 | 26 | 46.17 |
OS(=O)(=O)C(C1CC1)C1CC(=O)N1 | O=C1CC(C(C2CC2)S(=O)(=O)O)N1 | false | CC1CC(C(C2CC2)C(C)(C)C)C1 | O=C1CC(CC2CC2)N1 | 205.235 | 44.6083 | -0.4587 | 3 | 2 | 24 | 83.47 |
CC1(C)CCC(NC1=O)S(C)(=O)=O | CC1(C)CCC(S(C)(=O)=O)NC1=O | false | CC1CC(C(C)(C)C)CCC1(C)C | O=C1CCCCN1 | 205.279 | 49.7895 | 0.2933 | 3 | 1 | 28 | 63.24 |
C(C1=NSN=C1)C1=NNCC2CC12 | c1nsnc1CC1=NNCC2CC12 | false | C1CCC(CC2CCCC3CC23)C1 | c1nsnc1CC1=NNCC2CC12 | 194.263 | 50.6477 | 0.6759 | 5 | 1 | 23 | 50.17 |
ON1SC=C(C2CCC=NN2)C1=O | O=c1c(C2CCC=NN2)csn1O | false | CC1CCC(C2CCCCC2)C1C | O=c1[nH]scc1C1CCC=NN1 | 199.235 | 49.3662 | 0.5574 | 6 | 2 | 22 | 66.62 |
NC12CC(CS(N)(=O)=O)(C1)ON=C2 | NC12C=NOC(CS(N)(=O)=O)(C1)C2 | false | CC(C)(C)CC12CCCC(C)(C1)C2 | C1=NOC2CC1C2 | 205.239 | 46.4346 | -1.479 | 5 | 2 | 24 | 107.77 |
C1CN=C(N1)C1=C2NOCC2=CS1 | c1sc(C2=NCCN2)c2c1CON2 | false | C1CCC(C2CCC3CCCC32)C1 | c1sc(C2=NCCN2)c2c1CON2 | 195.247 | 52.1374 | 0.955 | 5 | 2 | 22 | 45.65 |
NN=C1CC2=C(SC(=O)N2)C(=C)C1 | C=C1CC(=NN)Cc2[nH]c(=O)sc21 | false | CCC1CC(C)C2CC(C)CC2C1 | C=C1CC(=N)Cc2[nH]c(=O)sc21 | 195.247 | 53.9171 | 0.7105 | 4 | 2 | 22 | 71.24 |
NC1CN2C1C1=NCC(=O)N1C2=S | NC1CN2C(=S)N3C(=O)CN=C3C12 | false | CC1CCC2C1C(C)C1CC(C)C12 | O=C1CN=C2C3CCN3C(=S)N12 | 196.235 | 50.2154 | -1.4629 | 4 | 1 | 21 | 61.93 |
CNC(=S)N1C=COCOC(C)=N1 | CNC(=S)N1C=COCOC(C)=N1 | true | CCC(C)C1CCCCCC(C)C1 | C1=COCOC=NN1 | 201.251 | 52.7827 | 0.6016 | 4 | 1 | 24 | 46.09 |
CC1(CC2=CSC=C2Cl)CN=CN1 | CC1(Cc2cscc2Cl)CN=CN1 | false | CC1CCCC1CC1(C)CCCC1 | C1=NCC(Cc2ccsc2)N1 | 214.721 | 57.9327 | 2.3342 | 3 | 1 | 24 | 24.39 |
CC1(N)CC2OC2C2=C1C(N)=CS2 | CC1(N)CC2OC2c2scc(N)c21 | false | CC1CCC2C3CC3CC(C)(C)C12 | c1cc2c(s1)C1OC1CC2 | 196.275 | 52.5018 | 1.3478 | 4 | 2 | 25 | 64.57 |
ONC(=S)N1OCCCC=CC1=C | C=C1C=CCCCON1C(=S)NO | false | CCC(C)C1CCCCCCC1C | C=C1C=CCCCON1 | 200.263 | 52.8252 | 1.3474 | 3 | 2 | 25 | 44.73 |
CN(C=N)N(C)S(=O)(=O)C1CNC1 | CN(C=N)N(C)S(=O)(=O)C1CNC1 | true | CCC(C)C(C)C(C)(C)C1CCC1 | C1CNC1 | 206.271 | 49.8872 | -1.32633 | 4 | 2 | 27 | 76.5 |
OCCCC1=CC2=C(C1)SC=C2O | OCCCC1=Cc2c(O)csc2C1 | false | CCCCC1CC2CCC(C)C2C1 | C1=Cc2ccsc2C1 | 196.271 | 53.9846 | 2.1657 | 3 | 2 | 25 | 40.46 |
CC1=C(ON2C=C(Cl)C(N)=C12)C#C | C#Cc1on2cc(Cl)c(N)c2c1C | false | CCC1CC2CC(C)C(C)C2C1C | c1cc2ccon2c1 | 194.621 | 51.7574 | 2.05762 | 3 | 1 | 20 | 43.57 |
NC1CC=CC1NC1=NC=C(O)S1 | NC1CC=CC1Nc1ncc(O)s1 | false | CC1CCC(CC2CCCC2C)C1 | C1=CC(Nc2nccs2)CC1 | 197.263 | 52.9219 | 0.9164 | 5 | 3 | 24 | 71.17 |
CC(C)C(N)S(=O)(=O)OC(C)CN | CC(CN)OS(=O)(=O)C(N)C(C)C | false | CCC(C)CC(C)(C)C(C)C(C)C | 210.299 | 51.3346 | -0.3792 | 5 | 2 | 31 | 95.41 | |
COC(=NN(C=C)C=O)S(N)(=O)=O | C=CN(C=O)N=C(OC)S(N)(=O)=O | false | CCC(CC)CC(CC)C(C)(C)C | 207.211 | 45.6512 | -1.2058 | 5 | 1 | 22 | 102.06 | |
NC1CC11CNS(=O)(=O)NC2CC12 | NC1CC12CNS(=O)(=O)NC1CC12 | false | CC1CC12CCC(C)(C)CC1CC12 | O=S1(=O)NCC2(CC2)C2CC2N1 | 203.267 | 46.9786 | -1.4701 | 3 | 3 | 26 | 84.22 |
N=CN1NC2CS(=O)(=O)NC3C2C13 | N=CN1NC2CS(=O)(=O)NC3C2C31 | false | CCC1CC2CC(C)(C)CC3C1C23 | O=S1(=O)CC2NNC3C(N1)C23 | 202.239 | 45.5349 | -1.91773 | 4 | 3 | 23 | 85.29 |
CCC1=C(Cl)C=C(NC(C)C=O)S1 | CCc1sc(NC(C)C=O)cc1Cl | false | CCC(C)CC1CC(C)C(CC)C1 | c1ccsc1 | 217.721 | 57.8557 | 2.9632 | 3 | 1 | 25 | 29.1 |
CC1(CCN)NS(=O)(=O)ONC1=O | CC1(CCN)NS(=O)(=O)ONC1=O | true | CCCC1(C)CC(C)(C)CCC1C | O=C1CNS(=O)(=O)ON1 | 209.227 | 43.3596 | -2.0103 | 5 | 3 | 24 | 110.52 |
CC1OC2CC(=C)N(C(N)=S)C2=C1 | C=C1CC2OC(C)C=C2N1C(N)=S | false | CC1CC2CC(C)C(C(C)C)C2C1 | C=C1CC2OCC=C2N1 | 196.275 | 54.7994 | 1.1206 | 2 | 1 | 25 | 38.49 |
CCC(O)C1=CC(C=CC)=C(O)S1 | CC=Cc1cc(C(O)CC)sc1O | false | CCCC1CC(C(C)CC)CC1C | c1ccsc1 | 198.287 | 55.9426 | 2.9302 | 3 | 2 | 27 | 40.46 |
OC12CC3OCC1C3OS(=O)(=O)C2 | O=S1(=O)CC2(O)CC3OCC2C3O1 | false | CC1(C)CC2C3CCC2C(C)(C3)C1 | O=S1(=O)CC2CC3OCC2C3O1 | 206.219 | 41.4566 | -1.1352 | 5 | 1 | 23 | 72.83 |
CS(=O)(=O)CCNC1CC1(O)C#C | C#CC1(O)CC1NCCS(C)(=O)=O | false | CCC1(C)CC1CCCC(C)(C)C | C1CC1 | 203.263 | 49.9013 | -1.2428 | 4 | 2 | 26 | 66.4 |
CCC1=NSC(NC(=N)C(C)=C)=C1 | C=C(C)C(=N)Nc1cc(CC)ns1 | false | CCC1CCC(CC(C)C(C)C)C1 | c1cnsc1 | 195.291 | 57.6554 | 2.67077 | 3 | 2 | 26 | 48.77 |
NC1=C(Cl)C=C2N1C(=NC2=O)C#C | C#CC1=NC(=O)c2cc(Cl)c(N)n21 | false | CCC1CC(C)C2CC(C)C(C)C12 | O=C1N=Cn2cccc21 | 193.593 | 49.8509 | 0.7573 | 3 | 1 | 17 | 60.38 |
CCC#CC12OC1C(=C)OS2(=O)=O | C=C1OS(=O)(=O)C2(C#CCC)OC12 | false | CCCCC12CC1C(C)CC2(C)C | C=C1OS(=O)(=O)C2OC12 | 200.215 | 44.8158 | 0.3686 | 4 | 0 | 21 | 55.9 |
CC1CC1C(=N)NN1SC=NC1=O | CC1CC1C(=N)Nn1scnc1=O | false | CC1CCCC1CC(C)C1CC1C | N=C(Nn1scnc1=O)C1CC1 | 198.251 | 50.7324 | 0.48157 | 5 | 2 | 23 | 70.77 |
NC(=S)NC1=CN(CCC=C1)C=O | NC(=S)NC1=CN(C=O)CCC=C1 | false | CCC1CCCCC(CC(C)C)C1 | C1=CCCNC=C1 | 197.263 | 54.5311 | 0.0793 | 2 | 2 | 24 | 58.36 |
CC(=O)N1CC=CCS(=O)(=O)CO1 | CC(=O)N1CC=CCS(=O)(=O)CO1 | true | CC(C)C1CCCCC(C)(C)CC1 | O=S1(=O)CC=CCNOC1 | 205.235 | 46.2658 | -0.2914 | 4 | 0 | 24 | 63.68 |
CC(C=C)N(C)N1SC(=O)SC1=O | C=CC(C)N(C)n1sc(=O)sc1=O | false | CCC(C)C(C)C1CC(C)CC1C | O=c1[nH]sc(=O)s1 | 218.303 | 56.526 | 0.4738 | 6 | 0 | 23 | 42.31 |
CC1(CCNC2=CSN=C12)ON=C | C=NOC1(C)CCNc2csnc21 | false | CCCC1(C)CCCC2CCCC21 | c1snc2c1NCCC2 | 197.263 | 53.2067 | 1.8061 | 5 | 1 | 24 | 46.51 |
CC1OC2C3CN3CC2(C)S1(=O)=O | CC1OC2C3CN3CC2(C)S1(=O)=O | true | CC1CC2C3CC3CC2(C)C1(C)C | O=S1(=O)COC2C3CN3CC21 | 203.263 | 47.0208 | -0.3975 | 4 | 0 | 26 | 46.38 |
CC1=CC2C3OS(=O)(=O)C(=O)C2C13 | CC1=CC2C3OS(=O)(=O)C(=O)C2C13 | true | CC1CC2C3CC(C)(C)C(C)C2C13 | O=C1C2C3C=CC2C3OS1(=O)=O | 200.215 | 43.0268 | 0.0637 | 4 | 0 | 21 | 60.44 |
CC1C(O)C=C(C#N)C2=C1N=NS2 | CC1c2nnsc2C(C#N)=CC1O | false | CCC1CC(C)C(C)C2CCCC12 | C1=Cc2snnc2CC1 | 193.231 | 47.9208 | 0.92308 | 5 | 1 | 20 | 69.8 |
CC1=C2OC=COCCN(S1)C2=O | Cc1sn2c(=O)c1OC=COCC2 | false | CC1CC2CCCCCCC1C2C | O=c1c2csn1CCOC=CO2 | 199.231 | 49.036 | 1.09842 | 5 | 0 | 22 | 40.46 |
CC1(C)C2CC1C1=C(NC2)N=CS1 | CC1(C)C2CNc3ncsc3C1C2 | false | CC1(C)C2CCC3CCCC3C1C2 | c1nc2c(s1)C1CC(CN2)C1 | 194.303 | 55.2327 | 2.6983 | 3 | 1 | 27 | 24.92 |
OCC1(O)C(C#C)C2OC2S1(=O)=O | C#CC1C2OC2S(=O)(=O)C1(O)CO | false | CCC1C2CC2C(C)(C)C1(C)CC | O=S1(=O)CCC2OC21 | 204.203 | 41.9394 | -1.93 | 5 | 2 | 21 | 87.13 |
CC1(ONS(=O)(=O)C=CC1N)C=C | C=CC1(C)ONS(=O)(=O)C=CC1N | false | CCC1(C)CCC(C)(C)CCC1C | O=S1(=O)C=CCCON1 | 204.251 | 48.8579 | -0.3633 | 4 | 2 | 25 | 81.42 |
ClC1=CN=NN=C1C1COC1C#N | N#CC1OCC1c1nnncc1Cl | false | CCC1CCC1C1CCCCC1C | c1cc(C2COC2)nnn1 | 196.597 | 42.931 | 0.53098 | 5 | 0 | 18 | 71.69 |
CC(N)CCN1C2CC2NNC1=S | CC(N)CCN1C(=S)NNC2CC21 | false | CC(C)CCC1C(C)CCC2CC21 | S=C1NNC2CC2N1 | 200.311 | 56.0348 | -0.4407 | 3 | 3 | 29 | 53.32 |
NC1=CC(C2CCC2C#C)=C(O)S1 | C#CC1CCC1c1cc(N)sc1O | false | CCC1CCC1C1CC(C)CC1C | c1cc(C2CCC2)cs1 | 193.271 | 54.6942 | 2.1627 | 3 | 2 | 24 | 46.25 |
CC1=C(NO)C(=O)C2=C1SC=C2N | CC1=C(NO)C(=O)c2c(N)csc21 | false | CCC1C(C)C2CCC(C)C2C1C | O=C1C=Cc2sccc21 | 196.231 | 50.5781 | 1.2364 | 5 | 3 | 21 | 75.35 |
CC1NS(=O)(=O)C2(O)CC12CC=O | CC1NS(=O)(=O)C2(O)CC12CC=O | true | CCCC12CC1(C)C(C)(C)CC2C | O=S1(=O)NCC2CC21 | 205.235 | 44.1983 | -1.0244 | 4 | 2 | 24 | 83.47 |
CC1(NC(=CO)C2=C1SN=C2)C=C | C=CC1(C)NC(=CO)c2cnsc21 | false | CCC1CC(C)(CC)C2CCCC12 | C=C1NCc2sncc21 | 194.259 | 53.4045 | 2.0039 | 4 | 2 | 23 | 45.15 |
CCCC1=C(Cl)C(N(C)C)=C(N)O1 | CCCc1oc(N)c(N(C)C)c1Cl | false | CCCC1CC(C)C(C(C)C)C1C | c1ccoc1 | 202.685 | 56.4524 | 2.5337 | 3 | 1 | 28 | 42.4 |
O=C1N=CC2=CC3CC3NC(=S)N12 | O=C1N=CC2=CC3CC3NC(=S)N12 | true | CC1CCC2CC3CC3CC(C)C12 | O=C1N=CC2=CC3CC3NC(=S)N12 | 193.231 | 51.4387 | 0.6533 | 2 | 1 | 20 | 44.7 |
CCC1=CSC(CC(OC)=NO)=N1 | CCc1csc(CC(=NO)OC)n1 | false | CCC(CC)CC1CCC(CC)C1 | c1cscn1 | 200.263 | 51.4265 | 1.6821 | 5 | 1 | 25 | 54.71 |
CC=C(C)C1=C(C=C)C(C)=C(C)S1 | C=Cc1c(C(C)=CC)sc(C)c1C | false | CCC(C)C1CC(C)C(C)C1CC | c1ccsc1 | 192.327 | 63.209 | 4.43114 | 1 | 0 | 29 | 0 |
CC#CC(=N)N=C1NC=C(S1)C=C | C=Cc1c[nH]c(=NC(=N)C#CC)s1 | false | CCCC(C)CC1CCC(CC)C1 | N=c1[nH]ccs1 | 191.259 | 55.5004 | 1.62047 | 2 | 2 | 22 | 52 |
CCN=C1N(SC=C1C(O)=O)C=O | CCN=c1c(C(=O)O)csn1C=O | false | CCCC1C(CC)CCC1C(C)C | N=c1ccs[nH]1 | 200.219 | 47.5208 | 0.2067 | 5 | 1 | 21 | 71.66 |
NS(=O)(=O)C1=CN=C2NNCC=C12 | NS(=O)(=O)C1=CN=C2NNCC=C12 | true | CC(C)(C)C1CCC2CCCCC21 | C1=CC2=CCNNC2=N1 | 200.223 | 47.8466 | -1.4374 | 5 | 3 | 21 | 96.58 |
CN(O)C1=NN(C)C=CS(=O)(=O)O1 | CN1C=CS(=O)(=O)OC(N(C)O)=N1 | false | CC1CCC(C)(C)CC(C(C)C)C1 | O=S1(=O)C=CNN=CO1 | 207.211 | 43.8923 | -0.6586 | 7 | 1 | 22 | 82.44 |
CC1C=C(C)C23CC2NS(=O)(=O)N13 | CC1=CC(C)N2C13CC3NS2(=O)=O | false | CC1CC(C)C23CC2CC(C)(C)C13 | O=S1(=O)NC2CC23C=CCN31 | 200.263 | 48.2495 | -0.0041 | 2 | 1 | 25 | 49.41 |
O=CNC1=C2CCOC2=NS1(=O)=O | O=CNC1=C2CCOC2=NS1(=O)=O | true | CCCC1C2CCCC2CC1(C)C | O=S1(=O)C=C2CCOC2=N1 | 202.191 | 43.1495 | -0.8938 | 4 | 1 | 19 | 84.83 |
CCC(C)CNCCC1=CN=CS1 | CCC(C)CNCCc1cncs1 | false | CCC(C)CCCCC1CCCC1 | c1cscn1 | 198.335 | 58.1427 | 2.3213 | 3 | 1 | 31 | 24.92 |
CNS(=O)(=O)C(=O)NC(=N)C1CO1 | CNS(=O)(=O)C(=O)NC(=N)C1CO1 | true | CCC(C)(C)C(C)CC(C)C1CC1 | C1CO1 | 207.211 | 43.9779 | -1.37873 | 5 | 3 | 22 | 111.65 |
CC1=NC=C(S1)C#CC(CO)C=C | C=CC(C#Cc1cnc(C)s1)CO | false | CCC(CC)CCC1CCC(C)C1 | c1cscn1 | 193.271 | 54.5018 | 1.59752 | 3 | 1 | 24 | 33.12 |
NCC1=COC(C=C)C2=C1SC=C2 | C=CC1OC=C(CN)c2sccc21 | false | CCC1CCC(CC)C2CCCC12 | C1=Cc2sccc2CO1 | 193.271 | 55.3734 | 2.305 | 3 | 1 | 24 | 35.25 |
CN1C(C=C)C(N)C(N)CS1(=O)=O | C=CC1C(N)C(N)CS(=O)(=O)N1C | false | CCC1C(C)C(C)CC(C)(C)C1C | O=S1(=O)CCCCN1 | 205.283 | 51.4856 | -1.5292 | 4 | 2 | 28 | 89.42 |
CNC(=N)N1CC(=C)C2=C1SN=C2 | C=C1CN(C(=N)NC)c2sncc21 | false | CCC(C)C1CC(C)C2CCCC21 | C=C1CNc2sncc21 | 194.263 | 55.2804 | 1.13047 | 3 | 2 | 23 | 52.01 |
COS(=O)(=O)CC1(OC1C)C1CO1 | COS(=O)(=O)CC1(C2CO2)OC1C | false | CCC(C)(C)CC1(C2CC2)CC1C | C1OC1C1CO1 | 208.235 | 43.8138 | -0.4811 | 5 | 0 | 25 | 68.43 |
S=C1NC=NC2CC2CC2CN2N1 | S=C1NC=NC2CC2CC2CN2N1 | true | CC1CCCC2CC2CC2CC2C1 | S=C1NC=NC2CC2CC2CN2N1 | 196.279 | 54.3674 | -0.1298 | 3 | 2 | 25 | 39.43 |
COC(C=C(N)C1=CC=NS1)=NO | COC(C=C(N)c1ccns1)=NO | false | CCC(CC)CC(C)C1CCCC1 | c1cnsc1 | 199.235 | 50.5089 | 0.8768 | 6 | 2 | 22 | 80.73 |
CCC(CCC=O)N1SC=CC1=N | CCC(CCC=O)n1sccc1=N | false | CCCCC(CC)C1CCCC1C | N=c1ccs[nH]1 | 198.291 | 52.7897 | 1.95927 | 4 | 1 | 27 | 45.85 |
O=S1(=O)CC2NC2CC2OCC2C1 | O=S1(=O)CC2COC2CC2NC2C1 | false | CC1(C)CC2CCC2CC2CC2C1 | O=S1(=O)CC2COC2CC2NC2C1 | 203.263 | 47.2125 | -0.8397 | 4 | 1 | 26 | 65.31 |
CC#CC(N)CCC1=CSC(=N)N1 | CC#CC(N)CCc1csc(=N)[nH]1 | false | CCCC(C)CCC1CCC(C)C1 | N=c1[nH]ccs1 | 195.291 | 54.2708 | 0.83887 | 3 | 3 | 26 | 65.66 |
CC(C(C)=NO)S(=O)(=O)C(O)C=C | C=CC(O)S(=O)(=O)C(C)C(C)=NO | false | CCC(C)C(C)C(C)(C)C(C)CC | 207.251 | 49.4811 | 0.1442 | 5 | 2 | 26 | 86.96 | |
CCCC1=CC(N)CNC(=S)N1C | CCCC1=CC(N)CNC(=S)N1C | true | CCCC1CC(C)CCC(C)C1C | S=C1NC=CCCN1 | 199.323 | 59.3301 | 0.8176 | 2 | 2 | 30 | 41.29 |
ClC1=CC2=C(CC2)C(C#C)=C1C#N | C#Cc1c(C#N)c(Cl)cc2c1CC2 | false | CCC1C(C)CC2CCC2C1CC | c1ccc2c(c1)CC2 | 187.629 | 51.51 | 2.29158 | 1 | 0 | 19 | 23.79 |
CC(=O)N1NC2(CC2O)CNC1=S | CC(=O)N1NC2(CNC1=S)CC2O | false | CC(C)C1CC2(CCC1C)CC2C | S=C1NCC2(CC2)NN1 | 201.251 | 49.6112 | -1.269 | 4 | 3 | 24 | 64.6 |
NC(=O)C12C3CN3C(=S)N1C2C#N | N#CC1N2C(=S)N3CC3C12C(N)=O | false | CCC1C2C(C)C3CC3C12C(C)C | S=C1N2CC2C2CN12 | 194.219 | 46.2574 | -1.59902 | 3 | 1 | 19 | 72.9 |
O=C1CC2N(CCNS2(=O)=O)C=N1 | O=C1CC2N(C=N1)CCNS2(=O)=O | false | CC1CCC2CCCC(C)(C)C2C1 | O=C1CC2N(C=N1)CCNS2(=O)=O | 203.223 | 45.5325 | -1.4939 | 4 | 1 | 22 | 78.84 |
CC(C)C1=C(SC(=N)N1N)N(C)C | CC(C)c1c(N(C)C)sc(=N)n1N | false | CC(C)C1CC(C)C(C)C1C(C)C | N=c1[nH]ccs1 | 200.311 | 56.7301 | 0.93227 | 5 | 2 | 29 | 58.04 |
CC1C(O)C2(CC2)C(=N)N1C(N)=S | CC1C(O)C2(CC2)C(=N)N1C(N)=S | true | CC(C)C1C(C)C(C)C2(CC2)C1C | N=C1NCCC12CC2 | 199.279 | 53.4869 | 0.05247 | 3 | 3 | 26 | 73.34 |
OC1CCN2N=CSC2=NC2CC12 | OC1CCN2N=CSC2=NC2CC12 | true | CC1CCC2CCCC2CC2CC12 | C1=NN2CCCC3CC3N=C2S1 | 197.263 | 52.7428 | 0.4876 | 5 | 1 | 24 | 48.19 |
NS(=O)(=O)C=NN1CC(CC#N)C1 | N#CCC1CN(N=CS(N)(=O)=O)C1 | false | CCCC1CC(CCC(C)(C)C)C1 | C1CNC1 | 202.239 | 46.8922 | -0.93632 | 5 | 1 | 23 | 99.55 |
O=C1SC=C2C(C#C)C3CC3CN12 | C#CC1c2csc(=O)n2CC2CC21 | false | CCC1C2CC2CC2C(C)CCC21 | O=c1scc2n1CC1CC1C2 | 191.255 | 51.75 | 1.2763 | 3 | 0 | 22 | 22 |
CC1CC(N1)C1=NC=CC(Cl)=C1C | Cc1c(Cl)ccnc1C1CC(C)N1 | false | CC1CC(C2CCCC(C)C2C)C1 | c1ccc(C2CCN2)nc1 | 196.681 | 53.9397 | 2.46632 | 2 | 1 | 26 | 24.92 |
CN1C=C2C(=CCNC2=O)S1(=O)=O | CN1C=C2C(=O)NCC=C2S1(=O)=O | false | CC1CCCC2C1CC(C)C2(C)C | O=C1NCC=C2C1=CNS2(=O)=O | 200.219 | 45.8585 | -0.8408 | 3 | 1 | 21 | 66.48 |
CCCC1=C(NC2CC2C)N=CS1 | CCCc1scnc1NC1CC1C | false | CCCC1CCCC1CC1CC1C | c1nc(NC2CC2)cs1 | 196.319 | 57.3007 | 2.9159 | 3 | 1 | 29 | 24.92 |
CCC1=C(C=C)C2=C(O1)C(C)=NS2 | C=Cc1c(CC)oc2c(C)nsc12 | false | CCC1CC2C(C)CCC2C1CC | c1cc2sncc2o1 | 193.271 | 56.092 | 3.40312 | 3 | 0 | 24 | 26.03 |
CN(NC1=C(C=CO1)C#C)C(N)=S | C#Cc1ccoc1NN(C)C(N)=S | false | CCC1CCCC1CC(C)C(C)C | c1ccoc1 | 195.247 | 54.8141 | 0.7632 | 3 | 2 | 22 | 54.43 |
CNCS(=O)(=O)C1=CNC(C=C)=C1 | C=Cc1cc(S(=O)(=O)CNC)c[nH]1 | false | CCCC(C)(C)C1CCC(CC)C1 | c1cc[nH]c1 | 200.263 | 51.9962 | 0.6083 | 3 | 2 | 25 | 61.96 |
C=CCC1=C2C3C=NNC3C2=NS1 | C=CCc1snc2c1C1C=NNC21 | false | CCCC1CCC2C3CCCC3C12 | C1=NNC2c3nscc3C12 | 191.259 | 53.1247 | 1.5989 | 4 | 1 | 22 | 37.28 |
CN1C2CC(=O)C1S(=O)(=O)OC=C2 | CN1C2C=COS(=O)(=O)C1C(=O)C2 | false | CC1CC2CCCC(C)(C)C1C2C | O=C1CC2C=COS(=O)(=O)C1N2 | 203.219 | 44.1078 | -0.5406 | 5 | 0 | 22 | 63.68 |
C=C1CCC=C2OC=CN2S1(=O)=O | C=C1CCC=C2OC=CN2S1(=O)=O | true | CC1CCCC2CCCC2C1(C)C | C=C1CCC=C2OC=CN2S1(=O)=O | 199.231 | 47.4408 | 1.2685 | 3 | 0 | 22 | 46.61 |
NS(=O)(=O)C1=CC2=C(NCC2)C=N1 | NS(=O)(=O)c1cc2c(cn1)NCC2 | false | CC(C)(C)C1CCC2CCCC2C1 | c1cc2c(cn1)NCC2 | 199.235 | 47.8039 | -0.303 | 4 | 2 | 22 | 85.08 |
CON=CNN(C)C1=CNC=C1Cl | CON=CNN(C)c1c[nH]cc1Cl | false | CCCCCC(C)C1CCCC1C | c1cc[nH]c1 | 202.645 | 52.8424 | 1.1986 | 3 | 2 | 24 | 52.65 |
CC1CC1CCC1=C(C)SC=C1C | Cc1csc(C)c1CCC1CC1C | false | CC1CC1CCC1C(C)CCC1C | c1cc(CCC2CC2)cs1 | 194.343 | 59.385 | 3.95354 | 1 | 0 | 31 | 0 |
CN(C)CC(=C(C)N)S(=O)(=O)NO | CC(N)=C(CN(C)C)S(=O)(=O)NO | false | CCC(C)(C)C(CC(C)C)C(C)C | 209.271 | 49.2834 | -0.9532 | 5 | 3 | 28 | 95.66 | |
CC(C)=C(C)C1CCN(O)C(=S)N1 | CC(C)=C(C)C1CCN(O)C(=S)N1 | true | CC(C)C(C)C1CCC(C)C(C)C1 | S=C1NCCCN1 | 200.307 | 56.6792 | 1.6807 | 2 | 2 | 29 | 35.5 |
CCC1=CSC=C1C(O)(CN)CN | CCc1cscc1C(O)(CN)CN | false | CCC1CCCC1C(C)(CC)CC | c1ccsc1 | 200.307 | 55.7026 | 0.4155 | 4 | 3 | 29 | 72.27 |
CC=CN(N=C)S(=O)(=O)C(O)C=C | C=CC(O)S(=O)(=O)N(C=CC)N=C | false | CCCC(CC)C(C)(C)C(C)CC | 204.251 | 51.3256 | 0.2718 | 4 | 1 | 25 | 69.97 | |
N=C1NOC2(CC3CC2N3)S1(=O)=O | N=C1NOC2(CC3CC2N3)S1(=O)=O | true | CC1CCC2(CC3CC2C3)C1(C)C | N=C1NOC2(CC3CC2N3)S1(=O)=O | 203.223 | 43.5439 | -1.29873 | 5 | 3 | 22 | 91.28 |
OC1C2CCC(C#N)C(O2)S1(=O)=O | N#CC1CCC2OC1S(=O)(=O)C2O | false | CCC1CCC2CC1C(C)(C)C2C | O=S1(=O)CC2CCCC1O2 | 203.219 | 41.9246 | -0.62192 | 5 | 1 | 22 | 87.39 |
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