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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1=CS(=O)(=O)C(=N)N1C(=O)CO | N=C1N(C(=O)CO)C(N)=CS1(=O)=O | false | CCC(C)C1C(C)CC(C)(C)C1C | N=C1NC=CS1(=O)=O | 205.195 | 42.8487 | -2.07193 | 6 | 3 | 20 | 124.55 |
CC(=O)CC=CS(=O)(=O)N(O)C=N | CC(=O)CC=CS(=O)(=O)N(O)C=N | true | CCC(C)C(C)(C)CCCC(C)C | 206.223 | 45.767 | 0.10727 | 5 | 2 | 23 | 98.53 | |
CC1=CSC(C2NC(=O)C2N)=C1O | Cc1csc(C2NC(=O)C2N)c1O | false | CC1CCC(C2CC(C)C2C)C1C | O=C1CC(c2cccs2)N1 | 198.247 | 49.5799 | 0.26032 | 4 | 3 | 23 | 75.35 |
CC(C)(C)C=C1CS(=O)(=O)NC=N1 | CC(C)(C)C=C1CS(=O)(=O)NC=N1 | true | CC(C)(C)CC1CCCC(C)(C)C1 | C=C1CS(=O)(=O)NC=N1 | 202.279 | 52.9525 | 0.8777 | 3 | 1 | 27 | 58.53 |
COCC(=O)ON1SC=C(C)C1=N | COCC(=O)On1scc(C)c1=N | false | CCCC(C)CC1CCC(C)C1C | N=c1ccs[nH]1 | 202.235 | 46.3637 | -0.06091 | 6 | 1 | 23 | 64.31 |
NC(C(N)=O)C1=NC2=C(CCC2)S1 | NC(=O)C(N)c1nc2c(s1)CCC2 | false | CC(C)C(C)C1CC2CCCC2C1 | c1nc2c(s1)CCC2 | 197.263 | 50.2618 | 0.1169 | 4 | 2 | 24 | 82 |
CCC(=N)N1C2CC1(C)CS2(=O)=O | CCC(=N)N1C2CC1(C)CS2(=O)=O | true | CCC(C)C1C2CC1(C)CC2(C)C | O=S1(=O)CC2CC1N2 | 202.279 | 50.4535 | 0.59257 | 3 | 1 | 27 | 61.23 |
NCC1NC(=N)C2=C1SN=C2C=C | C=Cc1nsc2c1C(=N)NC2CN | false | CCC1CC(C)C2C(CC)CCC12 | N=C1NCc2sncc21 | 194.263 | 53.9648 | 0.71447 | 4 | 3 | 23 | 74.79 |
CCC1CN(CS1(=O)=O)C=NOC | CCC1CN(C=NOC)CS1(=O)=O | false | CCCCC1CC(CC)C(C)(C)C1 | O=S1(=O)CCNC1 | 206.267 | 50.0728 | 0.0426 | 4 | 0 | 27 | 58.97 |
COC(C)(C)CC1=CC=C(CO)S1 | COC(C)(C)Cc1ccc(CO)s1 | false | CCC1CCC(CC(C)(C)CC)C1 | c1ccsc1 | 200.303 | 55.0338 | 2.2079 | 3 | 1 | 29 | 29.46 |
CCC(=CC(C)C)C(C)S(O)(=O)=O | CCC(=CC(C)C)C(C)S(=O)(=O)O | false | CCC(CC(C)C)C(C)C(C)(C)C | 206.307 | 54.2226 | 2.2551 | 2 | 1 | 31 | 54.37 | |
OC(CC(=O)C1=NSC=C1)C1CO1 | O=C(CC(O)C1CO1)c1ccsn1 | false | CC(CC(C)C1CC1)C1CCCC1 | O=C(CCC1CO1)c1ccsn1 | 199.231 | 46.8083 | 0.4756 | 5 | 1 | 22 | 62.72 |
CNC1CC2N(C)S(=O)(=O)C=C2C1 | CNC1CC2=CS(=O)(=O)N(C)C2C1 | false | CCC1CC2CC(C)(C)C(C)C2C1 | O=S1(=O)C=C2CCCC2N1 | 202.279 | 50.6355 | -0.1041 | 3 | 1 | 27 | 49.41 |
CNN=CN(O)C1=C(C=CS1)C#N | CNN=CN(O)c1sccc1C#N | false | CCCCC(C)C1CCCC1CC | c1ccsc1 | 196.235 | 50.8512 | 0.97808 | 5 | 2 | 21 | 71.65 |
C1C(=CC2=C1ON=N2)C1=NSC=N1 | C1=C(c2ncsn2)Cc2onnc21 | false | C1CCC(C2CC3CCCC3C2)C1 | C1=C(c2ncsn2)Cc2onnc21 | 192.203 | 45.782 | 1.0178 | 6 | 0 | 17 | 64.7 |
C=CC1CCN2SC(N=N2)=NOC1 | C=CC1CCN2N=NC(=NOC1)S2 | false | CCC1CCCC2CCC(CC1)C2 | C1CCN2N=NC(=NOC1)S2 | 198.251 | 50.844 | 1.8109 | 6 | 0 | 23 | 49.55 |
OC1C2CC2C2NS(=O)(=O)C=CC12 | O=S1(=O)C=CC2C(O)C3CC3C2N1 | false | CC1C2CC2C2CC(C)(C)CCC12 | O=S1(=O)C=CC2CC3CC3C2N1 | 201.247 | 46.0773 | -0.5715 | 3 | 2 | 24 | 66.4 |
CC1C2NC(=S)N(N)C1C2(C)CO | CC1C2NC(=S)N(N)C1C2(C)CO | true | CCC1(C)C2CC(C)C(C)C1C2C | S=C1NC2CC(C2)N1 | 201.295 | 53.6929 | -0.5643 | 3 | 3 | 28 | 61.52 |
COCC1NC(=S)NOCC2CC12 | COCC1NC(=S)NOCC2CC21 | false | CCCC1CC(C)CCCC2CC12 | S=C1NCC2CC2CON1 | 202.279 | 52.0824 | 0.0468 | 3 | 2 | 27 | 42.52 |
CN(C)C1=C(NSC1=O)C#CC#N | CN(C)c1c(C#CC#N)[nH]sc1=O | false | CCCCC1CCC(C)C1C(C)C | O=c1cc[nH]s1 | 193.231 | 51.7577 | 0.37748 | 4 | 1 | 20 | 59.89 |
C=NN=CCN1C=CC2=CSC=C12 | C=NN=CCn1ccc2cscc21 | false | CCCCCC1CCC2CCCC12 | c1cc2cscc2[nH]1 | 191.259 | 57.856 | 2.3892 | 4 | 0 | 22 | 29.65 |
CS(=O)(=O)C12CCC(C1)C(O)C2=C | C=C1C(O)C2CCC1(S(C)(=O)=O)C2 | false | CC1C2CCC(C(C)(C)C)(C2)C1C | C=C1CC2CCC1C2 | 202.275 | 50.0626 | 0.5006 | 3 | 1 | 27 | 54.37 |
O=C1N=NC=C2C(COS2(=O)=O)=N1 | O=c1nncc2c(n1)COS2(=O)=O | false | CC1CCCC2C(CCC2(C)C)C1 | O=c1nncc2c(n1)COS2(=O)=O | 201.163 | 38.0718 | -1.5493 | 7 | 0 | 16 | 99.11 |
COCC(=NC)N1C=CC(Cl)=C1C | CN=C(COC)n1ccc(Cl)c1C | false | CCCC(CC)C1CCC(C)C1C | c1cc[nH]c1 | 200.669 | 54.812 | 1.97272 | 3 | 0 | 26 | 26.52 |
CC1(CC#C)C(CN)=NNS1(=O)=O | C#CCC1(C)C(CN)=NNS1(=O)=O | false | CCCC1(C)C(CC)CCC1(C)C | O=S1(=O)CC=NN1 | 201.251 | 50.3999 | -0.9839 | 4 | 2 | 24 | 84.55 |
O=CC12CC(CO1)C2C1=NSC=C1 | O=CC12CC(CO1)C2c1ccsn1 | false | CCC12CCC(C1)C2C1CCCC1 | c1cc(C2C3COC2C3)ns1 | 195.243 | 47.709 | 1.2145 | 4 | 0 | 22 | 39.19 |
CCS(=O)(=O)OC(C)(CCO)C=O | CCS(=O)(=O)OC(C)(C=O)CCO | false | CCCC(C)(CC)CC(C)(C)CC | 210.251 | 46.7176 | -0.3073 | 5 | 1 | 27 | 80.67 | |
CC1=CC(=N)N(S1)C(C=C)C1CN1 | C=CC(C1CN1)n1sc(C)cc1=N | false | CCC(C1CC1)C1CC(C)CC1C | N=c1ccsn1CC1CN1 | 195.291 | 53.9254 | 1.03639 | 4 | 2 | 26 | 50.72 |
CC1CC(C)(NC(=S)N1)C(O)C#C | C#CC(O)C1(C)CC(C)NC(=S)N1 | false | CCC(C)C1(C)CC(C)CC(C)C1 | S=C1NCCCN1 | 198.291 | 56.1932 | -0.0045 | 2 | 3 | 27 | 44.29 |
COS(=O)(=O)C1OC2CC2C1C#C | C#CC1C2CC2OC1S(=O)(=O)OC | false | CCC1C2CC2CC1C(C)(C)CC | C1CC2CC2O1 | 202.231 | 45.0198 | -0.0432 | 4 | 0 | 23 | 52.6 |
ON1C(=N)C2OC(C2C#C)S1(=O)=O | C#CC1C2OC1S(=O)(=O)N(O)C2=N | false | CCC1C2CC1C(C)(C)C(C)C2C | N=C1NS(=O)(=O)C2CC1O2 | 202.191 | 41.256 | -1.02743 | 5 | 2 | 19 | 90.69 |
O=C1CC2CN2S(=O)(=O)C1CC#C | C#CCC1C(=O)CC2CN2S1(=O)=O | false | CCCC1C(C)CC2CC2C1(C)C | O=C1CC2CN2S(=O)(=O)C1 | 199.231 | 46.2758 | -0.6349 | 3 | 0 | 22 | 54.22 |
CCOC(=O)C(NC)S(=O)(=O)C#C | C#CS(=O)(=O)C(NC)C(=O)OCC | false | CCCC(C)C(CC)C(C)(C)CC | 205.235 | 47.2335 | -0.8995 | 5 | 1 | 24 | 72.47 | |
NC1CC(=C)C2C1CC2S(O)(=O)=O | C=C1CC(N)C2CC(S(=O)(=O)O)C12 | false | CC1CC(C)C2C1CC2C(C)(C)C | C=C1CCC2CCC12 | 203.263 | 48.666 | 0.1661 | 3 | 2 | 26 | 80.39 |
CC1=C(Cl)C=C2N1C(=C)CC2=NO | C=C1CC(=NO)c2cc(Cl)c(C)n21 | false | CCC1CC(C)C2C(C)C(C)CC12 | C=C1CC(=N)c2cccn21 | 196.637 | 52.4495 | 2.50262 | 3 | 1 | 22 | 37.52 |
CNC1=CC=C2C(NNS2(=O)=O)=C1 | CNc1ccc2c(c1)NNS2(=O)=O | false | CCC1CCC2C(CCC2(C)C)C1 | O=S1(=O)NNc2ccccc21 | 199.235 | 49.9329 | 0.3471 | 4 | 3 | 22 | 70.23 |
OC1=C2NC3C4CN4CC3C2=NS1 | Oc1snc2c1NC1C2CN2CC12 | false | CC1CCC2C1CC1C3CC3CC21 | c1snc2c1NC1C2CN2CC12 | 195.247 | 49.2915 | 0.4242 | 5 | 2 | 22 | 48.16 |
COS(=O)(=O)C(C)C1CC(=O)N1N | COS(=O)(=O)C(C)C1CC(=O)N1N | true | CCC(C)(C)C(C)C1CC(C)C1C | O=C1CCN1 | 208.239 | 44.8292 | -1.1743 | 5 | 1 | 25 | 89.7 |
CNC1C2CC2CC11NCS1(=O)=O | CNC1C2CC2CC12NCS2(=O)=O | false | CCC1C2CC2CC12CCC2(C)C | O=S1(=O)CNC12CC1CC1C2 | 202.279 | 48.7152 | -0.714 | 4 | 2 | 27 | 58.2 |
CC(C)(C)C1=CN2C(SN=C2N)=C1 | CC(C)(C)c1cc2snc(N)n2c1 | false | CC1CCC2CC(C(C)(C)C)CC12 | c1cc2sncn2c1 | 195.291 | 56.1814 | 2.2755 | 4 | 1 | 26 | 43.32 |
CC1=C2C(C)(OC1)C=COS2(=O)=O | CC1=C2C(C)(C=COS2(=O)=O)OC1 | false | CC1CCC2(C)CCCC(C)(C)C12 | O=S1(=O)OC=CC2OCC=C21 | 202.231 | 46.2018 | 0.923 | 4 | 0 | 23 | 52.6 |
O=S1(=O)CC(NC2CN(C2)C1)C#N | N#CC1CS(=O)(=O)CN2CC(C2)N1 | false | CCC1CC2CC(C2)CC(C)(C)C1 | O=S1(=O)CCNC2CN(C2)C1 | 201.251 | 46.5515 | -1.46172 | 5 | 1 | 24 | 73.2 |
CC1(COCC1=O)NNS(N)(=O)=O | CC1(NNS(N)(=O)=O)COCC1=O | false | CC1CCCC1(C)CCC(C)(C)C | O=C1CCOC1 | 209.227 | 43.6096 | -2.3579 | 5 | 3 | 24 | 110.52 |
CCC1(CNC1)N(O)C(=S)N(C)O | CCC1(N(O)C(=S)N(C)O)CNC1 | false | CCC1(C(C)C(C)C(C)C)CCC1 | C1CNC1 | 205.283 | 51.6647 | 0.0355 | 4 | 3 | 28 | 58.97 |
CC1=C(O)SN2C3CCC3CN=C12 | CC1=C(O)SN2C1=NCC1CCC12 | false | CC1CC2C3CCC3CCC2C1C | C1=CC2=NCC3CCC3N2S1 | 196.275 | 53.5728 | 1.9304 | 4 | 1 | 25 | 35.83 |
O=C1NC(C1C1CO1)C1=NSC=N1 | O=C1NC(c2ncsn2)C1C1CO1 | false | CC1CC(C2CCCC2)C1C1CC1 | O=C1NC(c2ncsn2)C1C1CO1 | 197.219 | 44.0227 | -0.276 | 5 | 1 | 20 | 67.41 |
CC1CC(C1)N(O)S(=O)(=O)CC#N | CC1CC(N(O)S(=O)(=O)CC#N)C1 | false | CCCC(C)(C)C(C)C1CC(C)C1 | C1CCC1 | 204.251 | 45.2113 | 0.32948 | 4 | 1 | 25 | 81.4 |
CNCC1CN1C1=NC=CS1(=O)=O | CNCC1CN1C1=NC=CS1(=O)=O | true | CCCC1CC1C1CCCC1(C)C | O=S1(=O)C=CN=C1N1CC1 | 201.251 | 49.9155 | -0.8544 | 5 | 1 | 24 | 61.54 |
NC(C1OC1C#C)S(=O)(=O)NC=O | C#CC1OC1C(N)S(=O)(=O)NC=O | false | CCCC(C)(C)C(C)C1CC1CC | C1CO1 | 204.207 | 43.5889 | -2.2524 | 5 | 2 | 21 | 101.79 |
OC=C1C=C(OC2=C1SC=C2)C=C | C=CC1=CC(=CO)c2sccc2O1 | false | CCC1CC(CC)C2CCCC2C1 | C=C1C=COc2ccsc21 | 192.239 | 53.8328 | 3.1093 | 3 | 1 | 21 | 29.46 |
ON=C1SC=C(S1)C(=C)C1CC1O | C=C(c1csc(=NO)s1)C1CC1O | false | CCC1CCC(C(C)C2CC2C)C1 | C=C(c1csc(=N)s1)C1CC1 | 215.299 | 52.6933 | 1.4935 | 5 | 2 | 22 | 52.82 |
CN1C=C(C2CO2)C(Cl)=C(Cl)C1=O | Cn1cc(C2CO2)c(Cl)c(Cl)c1=O | false | CC1CC(C2CC2)C(C)C(C)C1C | O=c1ccc(C2CO2)c[nH]1 | 220.055 | 50.396 | 1.7634 | 3 | 0 | 20 | 34.53 |
ClC1=COC2=C1C1NC(C=C)C1C2 | C=CC1NC2c3c(Cl)coc3CC12 | false | CCC1CC2C1CC1CCC(C)C12 | c1cc2c(o1)CC1CNC21 | 195.649 | 50.7737 | 2.3042 | 2 | 1 | 23 | 25.17 |
NN1C=CC(=C1N)C1=C(N)SC=C1 | Nc1sccc1-c1ccn(N)c1N | false | CC1CCC(C2CCCC2C)C1C | c1cc(-c2ccsc2)c[nH]1 | 194.263 | 56.7202 | 1.0948 | 5 | 3 | 23 | 82.99 |
CC(=C)CC1=NC=C2N1CS2(=O)=O | C=C(C)Cc1ncc2n1CS2(=O)=O | false | CC(C)CC1CCC2C1CC2(C)C | O=S1(=O)Cn2cncc21 | 198.247 | 47.9308 | 0.7465 | 4 | 0 | 23 | 51.96 |
CCC1(C#C)C2C=CN(N)C(=S)N12 | C#CC1(CC)C2C=CN(N)C(=S)N21 | false | CCC1(CC)C2CCC(C)C(C)C21 | S=C1NC=CC2CN12 | 193.275 | 55.2464 | 0.4405 | 2 | 1 | 24 | 32.27 |
CC(C(O)C=O)C1=C(Cl)C(N)=CN1 | CC(c1[nH]cc(N)c1Cl)C(O)C=O | false | CCC(C)C(C)C1CCC(C)C1C | c1cc[nH]c1 | 202.641 | 50.7009 | 0.9136 | 3 | 3 | 24 | 79.11 |
OCC1C2(CCN2)C2NC2S1(=O)=O | O=S1(=O)C2NC2C2(CCN2)C1CO | false | CCC1C(C)(C)C2CC2C12CCC2 | O=S1(=O)CC2(CCN2)C2NC21 | 204.251 | 45.856 | -2.1943 | 5 | 3 | 25 | 88.34 |
CCC12NNC(=S)NNC1C2C=C | C=CC1C2NNC(=S)NNC12CC | false | CCC1C2CCC(C)CCC12CC | S=C1NNC2CC2NN1 | 198.295 | 55.6378 | -0.1935 | 3 | 4 | 27 | 48.12 |
CCC1CN2C(C3=NSN=C23)C1=O | CCC1CN2c3nsnc3C2C1=O | false | CCC1CC2C3CCCC3C2C1C | O=C1CCN2c3nsnc3C12 | 195.247 | 48.784 | 1.0081 | 5 | 0 | 22 | 46.09 |
CC12COCS(=O)(=O)C1N2CC#N | CC12COCS(=O)(=O)C1N2CC#N | true | CCCC1C2C(C)(C)CCCC12C | O=S1(=O)COCC2NC21 | 202.235 | 44.2508 | -0.68712 | 5 | 0 | 23 | 70.17 |
CC(O)C1CC2CS(=O)(=O)C1CN2 | CC(O)C1CC2CS(=O)(=O)C1CN2 | true | CC(C)C1CC2CCC1C(C)(C)C2 | O=S1(=O)CC2CCC1CN2 | 205.279 | 49.1533 | -0.8577 | 4 | 2 | 28 | 66.4 |
CC1(C)NC(=S)NC=NCC1C#N | CC1(C)NC(=S)NC=NCC1C#N | true | CCC1CCCCC(C)CC1(C)C | S=C1NC=NCCCN1 | 196.279 | 55.4104 | 0.41078 | 3 | 2 | 25 | 60.21 |
CN1C2=C(C=C(C)S2)N=COC1=N | Cc1cc2c(s1)N(C)C(=N)OC=N2 | false | CC1CC2CCCC(C)C(C)C2C1 | N=C1Nc2sccc2N=CO1 | 195.247 | 54.4227 | 2.11749 | 4 | 1 | 22 | 48.68 |
ClC1=C2C(C=C)C=CN2N=C1C=C | C=Cc1nn2c(c1Cl)C(C=C)C=C2 | false | CCC1CC2CCC(CC)C2C1C | C1=Cn2nccc2C1 | 192.649 | 55.596 | 2.9334 | 2 | 0 | 22 | 17.82 |
NC1=C2CCC(=C)C=COC(S1)=C2 | C=C1C=COc2cc(c(N)s2)CC1 | false | CC1CCCC2CC(C)C(CC1)C2 | C=C1C=COc2cc(cs2)CC1 | 193.271 | 55.9604 | 2.7252 | 3 | 1 | 24 | 35.25 |
CN1C(C#C)C1C1CC2=NSC=C12 | C#CC1C(C2Cc3nscc32)N1C | false | CCC1C(C)C1C1CC2CCCC21 | c1snc2c1C(C1CN1)C2 | 190.271 | 52.731 | 1.0986 | 3 | 0 | 23 | 15.9 |
CC(C=O)C1C(C)NC(=S)N1C=N | CC(C=O)C1C(C)NC(=S)N1C=N | true | CCC(C)C1C(C)CC(C)C1CC | S=C1NCCN1 | 199.279 | 54.8344 | 0.37567 | 3 | 2 | 26 | 56.19 |
C=CCCN=CNN1SC=CC1=O | C=CCCN=CNn1sccc1=O | false | CCCCCCCC1CCCC1C | O=c1ccs[nH]1 | 197.263 | 56.1127 | 1.0577 | 4 | 1 | 24 | 46.39 |
CCS(=O)(=O)C1=CN=NC(=O)N1O | CCS(=O)(=O)c1cnnc(=O)n1O | false | CCC(C)(C)C1CCCC(C)C1C | O=c1nncc[nH]1 | 205.195 | 41.2033 | -1.3308 | 7 | 1 | 20 | 102.15 |
CCC(=O)C=NNC1=CC(Cl)=CO1 | CCC(=O)C=NNc1cc(Cl)co1 | false | CCC(C)CCCC1CCC(C)C1 | c1ccoc1 | 200.625 | 51.1307 | 2.3098 | 4 | 1 | 22 | 54.6 |
NC1=NC=C(S1)C1OC1(C=O)C=O | Nc1ncc(C2OC2(C=O)C=O)s1 | false | CCC1(CC)CC1C1CCC(C)C1 | c1ncc(C2CO2)s1 | 198.203 | 45.2114 | -0.0668 | 6 | 1 | 19 | 85.58 |
CN1CCC(=O)C(C=O)S(=O)(=O)N1 | CN1CCC(=O)C(C=O)S(=O)(=O)N1 | true | CCC1C(C)CCC(C)CC1(C)C | O=C1CCNNS(=O)(=O)C1 | 206.223 | 44.1615 | -1.7071 | 5 | 1 | 23 | 83.55 |
NC(=S)N1CC2NC3C4NC4C1C23 | NC(=S)N1CC2NC3C4NC4C1C23 | true | CC(C)C1CC2CC3C4CC4C1C23 | C1NC2C3NC3C3NC1C23 | 196.279 | 52.1928 | -1.7752 | 3 | 3 | 25 | 63.23 |
CC1C2COCCN1C1=CSN=C21 | CC1C2COCCN1c1csnc12 | false | CC1C2CCCCC1C1CCCC21 | c1snc2c1N1CCOCC2C1 | 196.275 | 52.482 | 1.4654 | 4 | 0 | 25 | 25.36 |
CONC(=S)N1CCC(CCN)C1 | CONC(=S)N1CCC(CCN)C1 | true | CCCC1CCC(C(C)CCC)C1 | C1CCNC1 | 203.311 | 56.0941 | 0.093 | 3 | 2 | 30 | 50.52 |
COC1C2C3C(C)C1S(=O)(=O)CN23 | COC1C2C3C(C)C1S(=O)(=O)CN32 | false | CCC1C2C3CC(C)(C)C1C(C)C32 | O=S1(=O)CN2C3CC1CC32 | 203.263 | 46.9508 | -0.5416 | 4 | 0 | 26 | 46.38 |
O=C1SC2=C(S1)C1=CC=NNC1C2 | O=c1sc2c(s1)C1=CC=NNC1C2 | false | CC1CC2CC3CCCCC3C2C1 | O=c1sc2c(s1)C1=CC=NNC1C2 | 210.283 | 55.5627 | 1.0669 | 5 | 1 | 19 | 41.46 |
OCC(=C)C1=C(CCC=O)N=NS1 | C=C(CO)c1snnc1CCC=O | false | CCCCC1CCCC1C(C)CC | c1csnn1 | 198.247 | 50.4138 | 0.6751 | 5 | 1 | 23 | 63.08 |
CC1CC2=NSC=C2C(C)(N1)C#N | CC1Cc2nscc2C(C)(C#N)N1 | false | CCC1(C)CC(C)CC2CCCC21 | c1snc2c1CNCC2 | 193.275 | 51.3807 | 1.41608 | 4 | 1 | 24 | 48.71 |
OC1C2OC(=C)C=CCS(=O)(=O)C12 | C=C1C=CCS(=O)(=O)C2C(O)C2O1 | false | CC1CCCC(C)(C)C2C(C)C2C1 | C=C1C=CCS(=O)(=O)C2CC2O1 | 202.231 | 46.7346 | -0.387 | 4 | 1 | 23 | 63.6 |
CN1CCC(C1)N(C=C)C(=S)NN | C=CN(C(=S)NN)C1CCN(C)C1 | false | CCC(C)C(CC)C1CCC(C)C1 | C1CCNC1 | 200.311 | 57.8591 | -0.1158 | 3 | 2 | 29 | 44.53 |
CNC1=NC(CO1)C1=CSC(=O)S1 | CNC1=NC(c2csc(=O)s2)CO1 | false | CCC1CCC(C2CCC(C)C2)C1 | O=c1scc(C2COC=N2)s1 | 216.287 | 53.6537 | 0.8165 | 6 | 1 | 21 | 50.69 |
ON1C=C2C=CCNN=C2S1(=O)=O | O=S1(=O)C2=NNCC=CC2=CN1O | false | CC1CC2CCCCCC2C1(C)C | O=S1(=O)NC=C2C=CCNN=C21 | 201.207 | 45.206 | -0.6222 | 5 | 2 | 20 | 82 |
CC(C)(O)C1C(=C)CNNS1(=O)=O | C=C1CNNS(=O)(=O)C1C(C)(C)O | false | CC1CCCC(C)(C)C1C(C)(C)C | C=C1CNNS(=O)(=O)C1 | 206.267 | 49.284 | -0.8803 | 4 | 3 | 27 | 78.43 |
CN1OCC2=C(C=O)N=CN2C1=S | CN1OCc2c(C=O)ncn2C1=S | false | CCC1CCC2C(C)C(C)CCC12 | S=C1NOCc2cncn21 | 197.219 | 48.1625 | 0.2056 | 5 | 0 | 20 | 47.36 |
CC1(CO)CCC2=C(CO1)N=CS2 | CC1(CO)CCc2scnc2CO1 | false | CCC1(C)CCC2CCCC2CC1 | c1nc2c(s1)CCCOC2 | 199.275 | 50.7148 | 1.3569 | 4 | 1 | 26 | 42.35 |
OC1(CC(C=O)C2=C1SN=N2)C=C | C=CC1(O)CC(C=O)c2nnsc21 | false | CCC1CC(C)(CC)C2CCCC12 | C1Cc2nnsc2C1 | 196.231 | 47.4248 | 0.5979 | 5 | 1 | 21 | 63.08 |
CC1=CS(=O)(=O)OCC=C1N=CN | CC1=CS(=O)(=O)OCC=C1N=CN | true | CCCC1CCCC(C)(C)CC1C | O=S1(=O)C=CC=CCO1 | 202.235 | 49.3912 | 0.1211 | 4 | 1 | 23 | 81.75 |
COC(=C)CC(C)=CC1=NSN=N1 | C=C(CC(C)=Cc1nnsn1)OC | false | CCC(C)CC(C)CC1CCCC1 | c1nnsn1 | 197.263 | 52.121 | 1.8866 | 5 | 0 | 24 | 47.9 |
NC12COCOC1S(=O)(=O)NN=C2 | NC12C=NNS(=O)(=O)C1OCOC2 | false | CC1(C)CCCC2(C)CCCCC12 | O=S1(=O)NN=CC2COCOC21 | 207.211 | 43.1579 | -2.0669 | 6 | 2 | 22 | 103.01 |
CC1=C2C=CCC(C)(C)N=C2SN1 | CC1=C2C=CCC(C)(C)N=C2SN1 | true | CC1CCC2CC(C)(C)CCCC12 | C1=CC2=CNSC2=NCC1 | 194.303 | 58.6977 | 2.6488 | 3 | 1 | 27 | 24.39 |
N#CC1OC2=NC(=CS2)C=NN=C1 | N#CC1C=NN=Cc2csc(n2)O1 | false | CCC1CCCCC2CCC(C1)C2 | C1=NN=Cc2csc(n2)OC1 | 192.203 | 48.229 | 0.83238 | 6 | 0 | 17 | 70.63 |
CC1=NSC=C1OC1=CC(=O)ON1 | Cc1nscc1Oc1cc(=O)o[nH]1 | false | CC1CCC(CC2CCCC2C)C1 | O=c1cc(Oc2cnsc2)[nH]o1 | 198.203 | 46.2537 | 1.52512 | 5 | 1 | 19 | 68.12 |
ClC1=C(OC2=C1OC=C2)C(=C)C=O | C=C(C=O)c1oc2ccoc2c1Cl | false | CCC(C)C1CC2CCCC2C1C | c1cc2occc2o1 | 196.589 | 48.588 | 2.8913 | 3 | 0 | 18 | 43.35 |
CCC(C#C)C(O)C1=NC=C(C)S1 | C#CC(CC)C(O)c1ncc(C)s1 | false | CCC(CC)C(C)C1CCC(C)C1 | c1cscn1 | 195.287 | 54.4248 | 2.14432 | 3 | 1 | 26 | 33.12 |
C=CC1=NSC2=NCC3(CN3)CN12 | C=CC1=NSC2=NCC3(CN3)CN12 | true | CCC1CCC2CCC3(CC3)CC12 | C1=NSC2=NCC3(CN3)CN12 | 194.263 | 54.9647 | 0.2463 | 5 | 1 | 23 | 49.9 |
COC1=C(C)C(=CS1)C#CC#CC | CC#CC#Cc1csc(OC)c1C | false | CCCCCC1CCC(CC)C1C | c1ccsc1 | 190.267 | 55.936 | 2.43992 | 2 | 0 | 23 | 9.23 |
CCCS(=O)(=O)NC1CCC=CC1 | CCCS(=O)(=O)NC1CC=CCC1 | false | CCCC(C)(C)CC1CCCCC1 | C1=CCCCC1 | 203.307 | 53.9925 | 1.4245 | 2 | 1 | 30 | 46.17 |
NN1C=C2OC(N3CC3)=C(Cl)C2=N1 | Nn1cc2oc(N3CC3)c(Cl)c2n1 | false | CC1CC2CC(C3CC3)C(C)C2C1 | c1c(N2CC2)oc2c[nH]nc12 | 198.613 | 49.3724 | 0.8165 | 5 | 1 | 20 | 59.99 |
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