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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1OCOC=CS(=O)(=O)C1C | CCC1OCOC=CS(=O)(=O)C1C | true | CCC1CCCCCC(C)(C)C1C | O=S1(=O)C=COCOCC1 | 206.263 | 48.6378 | 1.0438 | 4 | 0 | 27 | 52.6 |
ClC1=C(SC=C1)N=CN1CCCC1 | Clc1ccsc1N=CN1CCCC1 | false | CC1CCCC1CCC1CCCC1 | C(=Nc1cccs1)N1CCCC1 | 214.721 | 58.288 | 3.1571 | 2 | 0 | 24 | 15.6 |
OC1C=C2C(CCN2S1(=O)=O)C#N | N#CC1CCN2C1=CC(O)S2(=O)=O | false | CCC1CCC2C1CC(C)C2(C)C | O=S1(=O)CC=C2CCCN21 | 200.219 | 43.4356 | -0.62242 | 4 | 1 | 21 | 81.4 |
CCN1C=CC(Cl)=C1CC1CCO1 | CCn1ccc(Cl)c1CC1CCO1 | false | CCC1CCC(C)C1CC1CCC1 | c1c[nH]c(CC2CCO2)c1 | 199.681 | 53.177 | 2.4928 | 2 | 0 | 27 | 14.16 |
CC1=CC=C(CO)N2SC(=O)N=C12 | Cc1ccc(CO)n2sc(=O)nc12 | false | CCC1CCC(C)C2CC(C)CC12 | O=c1nc2ccccn2s1 | 196.231 | 49.9988 | 0.55672 | 5 | 1 | 21 | 54.6 |
NN(CC1CC1CO)C(=S)NC=N | N=CNC(=S)N(N)CC1CC1CO | false | CCCC(C)C(C)CC1CC1CC | C1CC1 | 202.283 | 54.0936 | -0.72793 | 4 | 4 | 27 | 85.37 |
CC=CNC(=S)NOC1CC1CO | CC=CNC(=S)NOC1CC1CO | true | CCCCC(C)CCC1CC1CC | C1CC1 | 202.279 | 53.7492 | 0.2965 | 3 | 3 | 27 | 53.52 |
O=CC1CCS(=O)(=O)CNCCN1 | O=CC1CCS(=O)(=O)CNCCN1 | true | CCC1CCCCCC(C)(C)CC1 | O=S1(=O)CCCNCCNC1 | 206.267 | 49.1282 | -1.4909 | 5 | 2 | 27 | 75.27 |
CC=C1C=CC2=C1C1=C(S2)C=CS1 | CC=C1C=Cc2sc3ccsc3c21 | false | CCC1CCC2CC3CCCC3C12 | C=C1C=Cc2sc3ccsc3c21 | 204.319 | 62.387 | 4.3929 | 2 | 0 | 21 | 0 |
CC(N)=CS(=O)(=O)C(CCO)=NO | CC(N)=CS(=O)(=O)C(CCO)=NO | true | CCCC(CC)C(C)(C)CC(C)C | 208.239 | 47.7885 | -0.6087 | 6 | 3 | 25 | 112.98 | |
CCC1=NSC(=N1)C(=NO)C1CO1 | CCc1nsc(C(=NO)C2CO2)n1 | false | CCC1CCC(C(CC)C2CC2)C1 | N=C(c1ncns1)C1CO1 | 199.235 | 47.3505 | 0.6776 | 6 | 1 | 22 | 70.9 |
NC(=S)NNCC1CC=C(O1)C#N | N#CC1=CCC(CNNC(N)=S)O1 | false | CCC1CCC(CCCC(C)C)C1 | C1=COCC1 | 198.251 | 51.1098 | -0.47942 | 4 | 3 | 23 | 83.1 |
O=C1CCNCCCC2=C1SN=C2 | O=C1CCNCCCc2cnsc21 | false | CC1CCCCCCC2CCCC12 | O=C1CCNCCCc2cnsc21 | 196.275 | 52.2522 | 1.2517 | 4 | 1 | 25 | 41.99 |
N=CN1SC(C=O)=CC1=NCC#N | N#CCN=c1cc(C=O)sn1C=N | false | CCCCC1CC(CC)CC1CC | N=c1ccs[nH]1 | 194.219 | 47.9212 | 0.24155 | 6 | 1 | 19 | 82 |
O=S(=O)(C#N)C1C2C3CN2CC1O3 | N#CS(=O)(=O)C1C2CN3CC(O2)C13 | false | CCC(C)(C)C1C2CC3CC(C2)C31 | C1C2CN3CC(O2)C13 | 200.219 | 42.3428 | -1.28392 | 5 | 0 | 21 | 70.4 |
OC1COC(=C)C1NC1=CC=CS1 | C=C1OCC(O)C1Nc1cccs1 | false | CC1CCC(C)C1CC1CCCC1 | C=C1OCCC1Nc1cccs1 | 197.259 | 52.8285 | 1.4334 | 4 | 2 | 24 | 41.49 |
CC1(C=C)C(O)CC(=C)N1C(N)=S | C=CC1(C)C(O)CC(=C)N1C(N)=S | false | CCC1(C)C(C)CC(C)C1C(C)C | C=C1CCCN1 | 198.291 | 56.9902 | 0.755 | 2 | 2 | 27 | 49.49 |
ClC1=C2SN=C1C=CNCCC=C2 | Clc1c2nsc1C=CCCNC=C2 | false | CC1C2CCCCCCCC1CC2 | C1=Cc2cc(ns2)C=CNCC1 | 212.705 | 57.8117 | 2.7737 | 3 | 1 | 22 | 24.92 |
CN1N(C(N)=S)C2(CO)CC1(C)C2 | CN1N(C(N)=S)C2(CO)CC1(C)C2 | true | CCC12CC(C)(C1)C(C)C2C(C)C | C1C2CC1NN2 | 201.295 | 53.8432 | -0.324 | 3 | 2 | 28 | 52.73 |
NC(=S)NCC1=CCC=CC1CO | NC(=S)NCC1=CCC=CC1CO | true | CCC1CCCCC1CCC(C)C | C1=CCC=CC1 | 198.291 | 57.2039 | 0.3144 | 2 | 3 | 27 | 58.28 |
NC1C2OCC(NS2(=O)=O)C11CC1 | NC1C2OCC(NS2(=O)=O)C12CC2 | false | CC1C2CCC(CC2(C)C)C12CC2 | O=S1(=O)NC2COC1CC21CC1 | 204.251 | 45.2259 | -1.2482 | 4 | 2 | 25 | 81.42 |
CNC(=S)N1N=CC2=C1C1OC1C2 | CNC(=S)n1ncc2c1C1OC1C2 | false | CCC(C)C1CCC2CC3CC3C21 | c1n[nH]c2c1CC1OC21 | 195.247 | 50.6007 | 0.2315 | 4 | 1 | 22 | 42.38 |
ClC1=CC(=CN2N=CON=C12)C#C | C#CC1=CN2N=CON=C2C(Cl)=C1 | false | CCC1CC(C)C2CCCCC2C1 | C1=CC2=NOC=NN2C=C1 | 193.593 | 49.703 | 1.2288 | 4 | 0 | 17 | 37.19 |
CC1=CC2=C(N1)C(N)CN2C(N)=S | Cc1cc2c([nH]1)C(N)CN2C(N)=S | false | CC1CC2C(C)CC(C(C)C)C2C1 | c1cc2c([nH]1)CCN2 | 196.279 | 56.5895 | 0.38652 | 2 | 3 | 25 | 71.07 |
CC1=C(O)N(CC2CN2)C(S1)=NN | Cc1sc(=NN)n(CC2CN2)c1O | false | CCC1CC(C)C(C)C1CC1CC1 | N=c1sccn1CC1CN1 | 200.267 | 50.2519 | -0.69018 | 6 | 3 | 25 | 85.48 |
CC(=O)N1OC(=O)C2=C1C(C)=NS2 | CC(=O)n1oc(=O)c2snc(C)c21 | false | CC(C)C1CC(C)C2CCC(C)C12 | O=c1o[nH]c2cnsc12 | 198.203 | 47.1835 | 1.01952 | 6 | 0 | 19 | 65.1 |
CNC1=NC2=C(S1)C1N(CC1=O)C2 | CNc1nc2c(s1)C1C(=O)CN1C2 | false | CCC1CC2CC3CC(C)C3C2C1 | O=C1CN2Cc3ncsc3C12 | 195.247 | 49.8187 | 0.6242 | 5 | 1 | 22 | 45.23 |
CCC1=CC(CO)(C=C1)S(N)(=O)=O | CCC1=CC(CO)(S(N)(=O)=O)C=C1 | false | CCC1CCC(CC)(C(C)(C)C)C1 | C1=CCC=C1 | 203.263 | 50.438 | -0.0878 | 3 | 2 | 26 | 80.39 |
CC1COC(C)=CS(=O)(=O)C2NC12 | CC1=CS(=O)(=O)C2NC2C(C)CO1 | false | CC1CCC(C)C2CC2C(C)(C)C1 | O=S1(=O)C=COCCC2NC21 | 203.263 | 48.5045 | 0.2267 | 4 | 1 | 26 | 65.31 |
CCOC(C)=CCOCS(O)(=O)=O | CCOC(C)=CCOCS(=O)(=O)O | false | CCCC(C)CCCCC(C)(C)C | 210.251 | 47.7506 | 0.7886 | 4 | 1 | 27 | 72.83 | |
CC(CNNS(=O)(=O)C=O)=CC=O | CC(=CC=O)CNNS(=O)(=O)C=O | false | CCCC(C)CCCC(C)(C)CC | 206.223 | 46.6297 | -1.2542 | 5 | 2 | 23 | 92.34 | |
COC1C2(C)C(CN)N2NS1(=O)=O | COC1C2(C)C(CN)N2NS1(=O)=O | true | CCC1C2CC(C)(C)C(CC)C12C | O=S1(=O)CC2CN2N1 | 207.255 | 45.9389 | -1.7915 | 5 | 2 | 26 | 84.43 |
O=C1OCC1OC1=NN=C(S1)C#C | C#Cc1nnc(OC2COC2=O)s1 | false | CCC1CCC(CC2CCC2C)C1 | O=C1OCC1Oc1nncs1 | 196.187 | 43.219 | -0.1764 | 6 | 0 | 17 | 61.31 |
C=CCC1OS(=O)(=O)N(C=N)C1=N | C=CCC1OS(=O)(=O)N(C=N)C1=N | true | CCCC1CC(C)(C)C(CC)C1C | N=C1COS(=O)(=O)N1 | 203.223 | 46.9562 | 0.09244 | 5 | 2 | 22 | 94.31 |
CN=C1NC(=S)N2OCC(C#C)=C12 | C#CC1=C2C(=NC)NC(=S)N2OC1 | false | CCC1CCC2C(C)CC(CC)C12 | N=C1NC(=S)N2OCC=C12 | 193.231 | 52.7427 | 0.0373 | 3 | 1 | 20 | 36.86 |
CC1(CC#C)NC(=O)C1S(C)(=O)=O | C#CCC1(C)NC(=O)C1S(C)(=O)=O | false | CCCC1(C)CC(C)C1C(C)(C)C | O=C1CCN1 | 201.247 | 48.6295 | -0.6886 | 3 | 1 | 24 | 63.24 |
O=S1(=O)COC2=C(N1)OC1CC1C2 | O=S1(=O)COC2=C(N1)OC1CC1C2 | true | CC1(C)CCC2CC3CC3CC2C1 | O=S1(=O)COC2=C(N1)OC1CC1C2 | 203.219 | 42.6305 | -0.1286 | 4 | 1 | 22 | 64.63 |
CC(=CC1=CSC(=O)N1)C(=O)C#C | C#CC(=O)C(C)=Cc1csc(=O)[nH]1 | false | CCC(C)C(C)CC1CCC(C)C1 | O=c1[nH]ccs1 | 193.227 | 52.4307 | 1.042 | 3 | 1 | 20 | 49.93 |
O=S1(=O)C2OCC2C2OC2C1C#N | N#CC1C2OC2C2COC2S1(=O)=O | false | CCC1C2CC2C2CCC2C1(C)C | O=S1(=O)CC2OC2C2COC21 | 201.203 | 40.2118 | -0.95312 | 5 | 0 | 20 | 79.69 |
CC1NC11CCOCC=CS1(=O)=O | CC1NC12CCOCC=CS2(=O)=O | false | CC1CC12CCCCCCC2(C)C | O=S1(=O)C=CCOCCC12CN2 | 203.263 | 48.8245 | 0.0232 | 4 | 1 | 26 | 65.31 |
CC(O)C1C=CC2=COS(=O)(=O)C12 | CC(O)C1C=CC2=COS(=O)(=O)C21 | false | CC(C)C1CCC2CCC(C)(C)C21 | O=S1(=O)OC=C2C=CCC21 | 202.231 | 46.1866 | 0.1657 | 4 | 1 | 23 | 63.6 |
CNC(=S)N1CC2NC2C2(O)CC12 | CNC(=S)N1CC2NC2C2(O)CC12 | true | CCC(C)C1CC2CC2C2(C)CC12 | C1NC2CC2C2NC12 | 199.279 | 52.4302 | -1.3499 | 3 | 3 | 26 | 57.44 |
CN1CC2=C(OCO2)C(=O)NC1=S | CN1CC2=C(OCO2)C(=O)NC1=S | true | CC1CC(C)C2CCCC2CC1C | O=C1NC(=S)NCC2=C1OCO2 | 200.219 | 47.4337 | -0.4512 | 4 | 1 | 21 | 50.8 |
CC(C)CN1N2CC2S(=O)(=O)C1=N | CC(C)CN1C(=N)S(=O)(=O)C2CN21 | false | CC(C)CC1C2CC2C(C)(C)C1C | N=C1NN2CC2S1(=O)=O | 203.267 | 48.6845 | -0.13573 | 4 | 1 | 26 | 64.24 |
CN1CC(C)(NC(=S)NC1=S)C#N | CN1CC(C)(C#N)NC(=S)NC1=S | false | CCC1(C)CC(C)CC(C)C(C)C1 | S=C1NCCNC(=S)N1 | 214.319 | 58.1154 | -0.03692 | 3 | 2 | 23 | 51.09 |
CC1CNC(=O)C(O1)=CS(N)(=O)=O | CC1CNC(=O)C(=CS(N)(=O)=O)O1 | false | CC1CCC(C)C(CC(C)(C)C)C1 | C=C1OCCNC1=O | 206.223 | 44.7469 | -1.3488 | 4 | 2 | 23 | 98.49 |
NNC1=C(OC2=C1C(Cl)=CO2)C=N | N=Cc1oc2occ(Cl)c2c1NN | false | CCC1CC2CCC(C)C2C1CC | c1cc2ccoc2o1 | 199.597 | 49.1858 | 1.96247 | 5 | 3 | 19 | 88.18 |
CC=CC(C#CC)N(N)C(=S)NN | CC#CC(C=CC)N(N)C(=S)NN | false | CCCC(CCC)C(C)C(C)CC | 198.295 | 57.9995 | -0.1217 | 3 | 3 | 27 | 67.31 | |
O=CCC(=O)N1N=NC2=C1C=CS2 | O=CCC(=O)n1nnc2sccc21 | false | CCCC(C)C1CCC2CCCC21 | c1cc2[nH]nnc2s1 | 195.203 | 46.7125 | 0.722 | 6 | 0 | 18 | 64.85 |
CC1(O)CC(N)C2(O)C1NS2(=O)=O | CC1(O)CC(N)C2(O)C1NS2(=O)=O | true | CC1CC(C)(C)C2CC(C)(C)C12C | O=S1(=O)NC2CCCC21 | 208.239 | 44.0095 | -2.5414 | 5 | 4 | 25 | 112.65 |
CC12CN(C1)CCC(=O)S(=O)(=O)O2 | CC12CN(CCC(=O)S(=O)(=O)O1)C2 | false | CC1CCC2CC(C)(C2)CC1(C)C | O=C1CCN2CC(C2)OS1(=O)=O | 205.235 | 44.4738 | -0.6626 | 5 | 0 | 24 | 63.68 |
CCC1CCNN=CNCS1(=O)=O | CCC1CCNN=CNCS1(=O)=O | true | CCC1CCCCCCCC1(C)C | O=S1(=O)CCCNN=CNC1 | 205.283 | 52.1132 | -0.3365 | 5 | 2 | 28 | 70.56 |
NC1=C2OC(=C)C(CC=C)C2=CS1 | C=CCC1C(=C)Oc2c1csc2N | false | CCCC1C(C)CC2C(C)CCC12 | C=C1Cc2cscc2O1 | 193.271 | 56.0544 | 2.8961 | 3 | 1 | 24 | 35.25 |
CC1C(NS1(=O)=O)C1CC2OC2C1 | CC1C(C2CC3OC3C2)NS1(=O)=O | false | CC1C(C2CC3CC3C2)CC1(C)C | O=S1(=O)CC(C2CC3OC3C2)N1 | 203.263 | 46.6905 | -0.1461 | 3 | 1 | 26 | 58.7 |
CNN=CN1CC2CC1S(=O)(=O)C2 | CNN=CN1CC2CC1S(=O)(=O)C2 | true | CCCCC1CC2CC1C(C)(C)C2 | O=S1(=O)CC2CNC1C2 | 203.267 | 49.9395 | -0.7745 | 4 | 1 | 26 | 61.77 |
CC1OC=CC1CN1SC(=O)N=C1 | CC1OC=CC1Cn1cnc(=O)s1 | false | CC1CCC(CC2CCCC2C)C1 | O=c1ncn(CC2C=COC2)s1 | 198.247 | 49.551 | 0.8534 | 5 | 0 | 23 | 44.12 |
NC(=S)NC1=CC2CN2C(C1)C#C | C#CC1CC(NC(N)=S)=CC2CN12 | false | CCC1CC(CC(C)C)CC2CC12 | C1=CC2CN2CC1 | 193.275 | 55.7361 | -0.2068 | 2 | 2 | 24 | 41.06 |
NC(C=C)C1C2CCCS(=O)(=O)N12 | C=CC(N)C1C2CCCS(=O)(=O)N21 | false | CCC(C)C1C2CCCC(C)(C)C21 | O=S1(=O)CCCC2CN21 | 202.279 | 50.6082 | -0.3239 | 3 | 1 | 27 | 63.17 |
C1CC(O1)(C1COC1)C1=CSN=C1 | c1nscc1C1(C2COC2)CCO1 | false | C1CCC(C2(C3CCC3)CCC2)C1 | c1nscc1C1(C2COC2)CCO1 | 197.259 | 48.67 | 1.4051 | 4 | 0 | 24 | 31.35 |
CCNC(=O)N(N=C)S(=O)(=O)C=O | C=NN(C(=O)NCC)S(=O)(=O)C=O | false | CCCC(C)C(CC)C(C)(C)CC | 207.211 | 46.131 | -0.8465 | 5 | 1 | 22 | 95.91 | |
O=C(C1=CC=NS1)C1=NC=CCN1 | O=C(C1=NC=CCN1)c1ccns1 | false | CC(C1CCCCC1)C1CCCC1 | O=C(C1=NC=CCN1)c1ccns1 | 193.231 | 51.0222 | 0.8412 | 5 | 1 | 20 | 54.35 |
CN(NCCC1=NC(C)=CS1)C=O | Cc1csc(CCNN(C)C=O)n1 | false | CCC(C)CCCC1CCC(C)C1 | c1cscn1 | 199.279 | 52.3847 | 0.58682 | 4 | 1 | 26 | 45.23 |
O=S1(=O)OCCC=NN2C=CC=C12 | O=S1(=O)OCCC=Nn2cccc21 | false | CC1(C)CCCCCC2CCCC21 | O=S1(=O)OCCC=Nn2cccc21 | 200.219 | 46.0768 | 0.431 | 5 | 0 | 21 | 60.66 |
ON1C(=O)C2=CC(=O)CCN2C1=S | O=C1C=C2C(=O)N(O)C(=S)N2CC1 | false | CC1CCC2C(C)C(C)C(C)C2C1 | O=C1C=C2C(=O)NC(=S)N2CC1 | 198.203 | 45.6435 | -0.3386 | 4 | 1 | 19 | 60.85 |
CON1CCC(CS(N)(=O)=O)N=C1 | CON1C=NC(CS(N)(=O)=O)CC1 | false | CCC1CCC(CC(C)(C)C)CC1 | C1=NCCCN1 | 207.255 | 48.5862 | -1.0611 | 5 | 1 | 26 | 84.99 |
NCC=CCNC1=C(C=C)C=CS1 | C=Cc1ccsc1NCC=CCN | false | CCCCCCC1CCCC1CC | c1ccsc1 | 194.303 | 61.0941 | 2.3179 | 3 | 2 | 27 | 38.05 |
CCC1(O)C(=O)NC2=C1C(N)=CS2 | CCC1(O)C(=O)Nc2scc(N)c21 | false | CCC1(C)C(C)CC2CCC(C)C21 | O=C1Cc2ccsc2N1 | 198.247 | 51.5489 | 0.88 | 4 | 3 | 23 | 75.35 |
C=CCNCC1=CSC2=C1OC=N2 | C=CCNCc1csc2ncoc12 | false | CCCCCC1CCC2CCCC12 | c1nc2sccc2o1 | 194.259 | 53.7897 | 2.1649 | 4 | 1 | 23 | 38.06 |
COCC12NC1CNN(C)S2(=O)=O | COCC12NC1CNN(C)S2(=O)=O | true | CCCC12CC1CCC(C)C2(C)C | O=S1(=O)NNCC2NC21 | 207.255 | 46.2162 | -1.9193 | 5 | 2 | 26 | 80.58 |
CC1C(CO)C1N1SC=CC1=NO | CC1C(CO)C1n1sccc1=NO | false | CCC1CCCC1C1C(C)C1CC | N=c1ccsn1C1CC1 | 200.263 | 48.4353 | 0.6388 | 5 | 2 | 25 | 57.75 |
CC(C)C1C2C=CCN2C(=S)N1N | CC(C)C1C2C=CCN2C(=S)N1N | true | CC(C)C1C(C)C(C)C2CCCC21 | S=C1NCC2C=CCN12 | 197.307 | 56.8844 | 0.7256 | 2 | 1 | 28 | 32.5 |
CC(C=C)N(N)C(=S)NCCC=C | C=CCCNC(=S)N(N)C(C)C=C | false | CCCCCC(C)C(C)C(C)CC | 199.323 | 61.1001 | 1.1872 | 2 | 2 | 30 | 41.29 | |
CNC1=C(NC(=S)N(C1)C=O)C#N | CNC1=C(C#N)NC(=S)N(C=O)C1 | false | CCC1CC(CC)C(CC)CC1C | S=C1NC=CCN1 | 196.235 | 50.2024 | -0.71252 | 4 | 2 | 21 | 68.16 |
CC1=C2C(N)C=C(C)CC2=C(N)S1 | CC1=CC(N)c2c(C)sc(N)c2C1 | false | CC1CC(C)C2C(C)CC(C)C2C1 | C1=CCc2cscc2C1 | 194.303 | 57.8578 | 2.14092 | 3 | 2 | 27 | 52.04 |
CC1=CC(NCS(C)(=O)=O)=C(O)N1 | Cc1cc(NCS(C)(=O)=O)c(O)[nH]1 | false | CC1CC(C)C(CCC(C)(C)C)C1 | c1cc[nH]c1 | 204.251 | 50.528 | 0.44272 | 4 | 3 | 25 | 82.19 |
NS(=O)(=O)CC1OCC(=C1)C1CN1 | NS(=O)(=O)CC1C=C(C2CN2)CO1 | false | CC(C)(C)CC1CCC(C2CC2)C1 | C1=C(C2CN2)COC1 | 204.251 | 47.5879 | -1.4281 | 4 | 2 | 25 | 91.33 |
COC(=NN)C1=NC=C2C=CSN12 | COC(=NN)c1ncc2ccsn12 | false | CCC(CC)C1CCC2CCCC21 | c1cc2cncn2s1 | 196.235 | 50.8024 | 0.6625 | 6 | 1 | 21 | 64.91 |
NC(=S)NC(COCC#C)=CCO | C#CCOCC(=CCO)NC(N)=S | false | CCCCCC(CCC)CC(C)C | 200.263 | 54.7419 | -0.6544 | 3 | 3 | 25 | 67.51 | |
OCCN1N=C(C=C)C(Cl)=CC1=O | C=Cc1nn(CCO)c(=O)cc1Cl | false | CCCC1CC(CC)C(C)CC1C | O=c1cccn[nH]1 | 200.625 | 50.6838 | 0.532 | 4 | 1 | 22 | 55.12 |
CC1CC2=C(SC=C2)C(NN)=NO1 | CC1Cc2ccsc2C(NN)=NO1 | false | CCC1CCC(C)CC2CCCC12 | C1=NOCCc2ccsc21 | 197.263 | 52.4301 | 0.8342 | 5 | 2 | 24 | 59.64 |
CC1=NNCC2=CSN(OC1)C2=N | CC1=NNCc2csn(c2=N)OC1 | false | CC1CCCC2CCC(CC1)C2C | N=c1c2csn1OCC=NNC2 | 198.251 | 49.5594 | -0.06323 | 6 | 2 | 23 | 62.4 |
NC1=CC=NOCOC2=CN=C1S2 | NC1=CC=NOCOc2cnc1s2 | false | CC1CCCCCCC2CCC1C2 | C1=Cc2ncc(s2)OCON=C1 | 197.219 | 49.3504 | 0.795 | 6 | 1 | 20 | 69.73 |
NCC=CC1=C(O)C2=C(CCO2)S1 | NCC=Cc1sc2c(c1O)OCC2 | false | CCCCC1CC2CCCC2C1C | c1cc2c(s1)CCO2 | 197.259 | 53.2712 | 1.3605 | 4 | 2 | 24 | 55.48 |
OC1=CC2=C(OC1)C=C(CC=C)S2 | C=CCc1cc2c(s1)C=C(O)CO2 | false | CCCC1CC2CCC(C)CC2C1 | C1=Cc2sccc2OC1 | 194.255 | 54.3208 | 2.7679 | 3 | 1 | 23 | 29.46 |
CCC1CON2C1(C)C(O)S2(=O)=O | CCC1CON2C1(C)C(O)S2(=O)=O | true | CCC1CCC2C(C)(C)C(C)C12C | O=S1(=O)CC2CCON21 | 207.251 | 44.9036 | -0.3197 | 4 | 1 | 26 | 66.84 |
CC1CN(C1C=O)C1=C(Cl)C=NO1 | CC1CN(c2oncc2Cl)C1C=O | false | CCC1C(C)CC1C1CCCC1C | c1cc(N2CCC2)on1 | 200.625 | 47.875 | 1.3516 | 4 | 0 | 22 | 46.34 |
CC1C(C)(O)C11CNCS(=O)(=O)O1 | CC1C(C)(O)C12CNCS(=O)(=O)O2 | false | CC1C(C)(C)C12CCCC(C)(C)C2 | O=S1(=O)CNCC2(CC2)O1 | 207.251 | 45.3933 | -0.967 | 5 | 2 | 26 | 75.63 |
CC=CCNCC(C)C1=NC=CS1 | CC=CCNCC(C)c1nccs1 | false | CCCCCCC(C)C1CCCC1 | c1cscn1 | 196.319 | 58.2127 | 2.4123 | 3 | 1 | 29 | 24.92 |
ClC1=CC=C2COC3(CNC3)C2=C1 | Clc1ccc2c(c1)C1(CNC1)OC2 | false | CC1CCC2CCC3(CCC3)C2C1 | c1ccc2c(c1)COC21CNC1 | 195.649 | 50.7887 | 1.6687 | 2 | 1 | 23 | 21.26 |
CC1=C(Cl)C=C(OC(=C)CC#N)S1 | C=C(CC#N)Oc1cc(Cl)c(C)s1 | false | CCCC(C)CC1CC(C)C(C)C1 | c1ccsc1 | 213.689 | 54.064 | 3.5161 | 3 | 0 | 21 | 33.02 |
CC1CC(=O)NS(=O)(=O)C(=C)C=C1 | C=C1C=CC(C)CC(=O)NS1(=O)=O | false | CC1CCC(C)C(C)(C)CC(C)C1 | C=C1C=CCCC(=O)NS1(=O)=O | 201.247 | 49.1235 | 0.5421 | 3 | 1 | 24 | 63.24 |
CN1C(NN=C1S(C)(=O)=O)=CC#N | CN1C(=CC#N)NN=C1S(C)(=O)=O | false | CCCC1CCC(C(C)(C)C)C1C | C=C1NC=NN1 | 200.223 | 46.8735 | -0.79802 | 6 | 1 | 21 | 85.56 |
CC1OC2(CCC2)S(=O)(=O)NC1=N | CC1OC2(CCC2)S(=O)(=O)NC1=N | true | CC1CC(C)(C)C2(CCC2)CC1C | N=C1COC2(CCC2)S(=O)(=O)N1 | 204.251 | 46.9112 | 0.18197 | 4 | 2 | 25 | 79.25 |
OC1CCC2CC(N=CN2)S1(=O)=O | O=S1(=O)C(O)CCC2CC1N=CN2 | false | CC1CCC2CCCC(C2)C1(C)C | O=S1(=O)CCCC2CC1N=CN2 | 204.251 | 47.9813 | -0.7703 | 5 | 2 | 25 | 78.76 |
CCOCCCC1=NSN(C)C1=O | CCOCCCc1nsn(C)c1=O | false | CCCCCCC1CCC(C)C1C | O=c1cns[nH]1 | 202.279 | 52.169 | 0.8109 | 5 | 0 | 27 | 44.12 |
CC1N2C(O)=CC=C2C2=C1SN=C2 | CC1c2sncc2-c2ccc(O)n21 | false | CC1CCC2C3CCCC3C(C)C12 | c1cc2n(c1)Cc1sncc1-2 | 192.243 | 51.0178 | 2.2399 | 4 | 1 | 21 | 38.05 |
CC(N)C#CC1CN2SC(=O)C=C12 | CC(N)C#CC1Cn2sc(=O)cc21 | false | CC(C)CCC1CC2CC(C)CC12 | O=c1cc2n(s1)CC2 | 194.259 | 52.7454 | 0.3576 | 4 | 1 | 23 | 48.02 |
OCC12CNC(C1)C1=C2NSC1=O | O=c1s[nH]c2c1C1CC2(CO)CN1 | false | CCC12CCC(C1)C1C(C)CCC12 | O=c1s[nH]c2c1C1CC2CN1 | 198.247 | 49.0642 | -0.2855 | 4 | 3 | 23 | 65.12 |
CC=CCCOC1=CN(N)SC1=O | CC=CCCOc1cn(N)sc1=O | false | CCCCCCC1CC(C)CC1C | O=c1cc[nH]s1 | 200.263 | 53.6554 | 0.9686 | 5 | 1 | 25 | 57.25 |
CCNN=C1C2CN2C(=S)N1CC | CCNN=C1C2CN2C(=S)N1CC | true | CCCCC1C(CC)C(C)C2CC21 | N=C1NC(=S)N2CC12 | 198.295 | 56.5837 | 0.214 | 3 | 1 | 27 | 30.64 |
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