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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCOCCNC(=S)N1CC1C#N | CCOCCNC(=S)N1CC1C#N | true | CCCCCCC(C)C1CC1CC | C1CN1 | 199.279 | 53.2007 | 0.10518 | 3 | 1 | 26 | 48.06 |
NCCCC#CC(=C)CS(N)(=O)=O | C=C(C#CCCCN)CS(N)(=O)=O | false | CCCCCCC(C)CC(C)(C)C | 202.279 | 53.1786 | -0.4266 | 3 | 2 | 27 | 86.18 | |
CC(C)(C)N1C2CCC2N(N)C1=S | CC(C)(C)N1C(=S)N(N)C2CCC21 | false | CC1C(C)C(C(C)(C)C)C2CCC12 | S=C1NC2CCC2N1 | 199.323 | 57.0264 | 1.0921 | 2 | 1 | 30 | 32.5 |
OCCONC1=CC2=C(C1)SN=C2 | OCCONC1=Cc2cnsc2C1 | false | CCCCCC1CC2CCCC2C1 | C1=Cc2cnsc2C1 | 198.247 | 49.9685 | 0.5536 | 5 | 2 | 23 | 54.38 |
CC12C(C=O)C1C1CC2OS1(=O)=O | CC12C3CC(C1C2C=O)S(=O)(=O)O3 | false | CCC1C2C3CC(CC3(C)C)C12C | O=S1(=O)OC2CC1C1CC21 | 202.231 | 43.3488 | -0.0615 | 4 | 0 | 23 | 60.44 |
NC1CC1C(=O)OC1=CC(O)=CS1 | NC1CC1C(=O)Oc1cc(O)cs1 | false | CC1CCC(CC(C)C2CC2C)C1 | O=C(Oc1cccs1)C1CC1 | 199.231 | 47.7012 | 0.7063 | 5 | 2 | 22 | 72.55 |
CC=C1OCON(C=C1)S(N)(=O)=O | CC=C1C=CN(S(N)(=O)=O)OCO1 | false | CCC1CCCC(C(C)(C)C)CC1 | C=C1C=CNOCO1 | 206.223 | 44.8802 | -0.1713 | 4 | 1 | 23 | 81.86 |
NCC1CC2(C1)CC=NNS2(=O)=O | NCC1CC2(CC=NNS2(=O)=O)C1 | false | CCC1CC2(CCCCC2(C)C)C1 | O=S1(=O)NN=CCC12CCC2 | 203.267 | 49.6739 | -0.5972 | 4 | 2 | 26 | 84.55 |
O=S1(=O)CC2CN2C2CC2C2CN12 | O=S1(=O)CC2CN2C2CC2C2CN21 | false | CC1(C)CC2CC2C2CC2C2CC21 | O=S1(=O)CC2CN2C2CC2C2CN21 | 200.263 | 46.6698 | -0.9133 | 3 | 0 | 25 | 40.16 |
CNC1=C2CC=NN=COC2=CS1 | CNc1scc2c1CC=NN=CO2 | false | CCC1CCC2CCCCCCC12 | C1=NN=COc2cscc2C1 | 195.247 | 55.1817 | 1.7388 | 5 | 1 | 22 | 45.98 |
CN=C1C(Cl)=CC=NC(CN)=C1C | CN=c1c(Cl)ccnc(CN)c1C | false | CCC1CCCC(C)C(CC)C1C | N=c1cccncc1 | 197.669 | 53.3624 | 1.03262 | 3 | 1 | 25 | 51.27 |
CNC1CC(=CNN)C2=CSC=C12 | CNC1CC(=CNN)c2cscc21 | false | CCCC1CC(CC)C2CCCC12 | C=C1CCc2cscc21 | 195.291 | 56.0368 | 1.2165 | 4 | 3 | 26 | 50.08 |
CCN(C)C1=NC(N(C)C)=C(C)S1 | CCN(C)c1nc(N(C)C)c(C)s1 | false | CCC(C)C1CC(C)C(C(C)C)C1 | c1cscn1 | 199.323 | 60.122 | 1.97362 | 4 | 0 | 30 | 19.37 |
O=S1(=O)NC2CC3NC3C2C2NC12 | O=S1(=O)NC2CC3NC3C2C2NC21 | false | CC1(C)CC2CC3CC3C2C2CC21 | O=S1(=O)NC2CC3NC3C2C2NC21 | 201.251 | 45.3739 | -2.0538 | 4 | 3 | 24 | 90.05 |
CON=C1CCN2SC(=O)N=C2C1 | CON=C1CCn2sc(=O)nc2C1 | false | CCCC1CCC2CC(C)CC2C1 | N=C1CCn2sc(=O)nc2C1 | 199.235 | 49.139 | 0.2534 | 6 | 0 | 22 | 56.48 |
CC1CC2C=C3C=CCC13S2(=O)=O | CC1CC2C=C3C=CCC31S2(=O)=O | false | CC1CC2CC3CCCC13C2(C)C | O=S1(=O)C2C=C3C=CCC31CC2 | 196.271 | 51.0598 | 1.4483 | 2 | 0 | 25 | 34.14 |
CN1CC2NCCC12S(=O)(=O)C#N | CN1CC2NCCC21S(=O)(=O)C#N | false | CCC(C)(C)C12CCCC1CC2C | C1CC2NCC2N1 | 201.251 | 46.3015 | -1.11412 | 5 | 1 | 24 | 73.2 |
NS(=O)(=O)CC(=O)C1(CNC1)C#N | N#CC1(C(=O)CS(N)(=O)=O)CNC1 | false | CCC1(C(C)CC(C)(C)C)CCC1 | C1CNC1 | 203.223 | 43.8969 | -2.04282 | 5 | 2 | 22 | 113.05 |
CC#CC1(N)C(O)CC2=C1SN=C2 | CC#CC1(N)c2sncc2CC1O | false | CCCC1(C)C(C)CC2CCCC21 | c1nsc2c1CCC2 | 194.259 | 51.1402 | 0.2374 | 4 | 2 | 23 | 59.14 |
CC1=C(N)NC(CC2CC2O)=C1Cl | Cc1c(N)[nH]c(CC2CC2O)c1Cl | false | CC1CC1CC1CC(C)C(C)C1C | c1c[nH]c(CC2CC2)c1 | 200.669 | 52.7699 | 1.48202 | 2 | 3 | 26 | 62.04 |
O=CC(OC=CC1=CC=NS1)C=O | O=CC(C=O)OC=Cc1ccns1 | false | CCC(CC)CCCC1CCCC1 | c1cnsc1 | 197.215 | 48.149 | 0.8968 | 5 | 0 | 20 | 56.26 |
NC(CNC1=CSN=C1)C#CC=C | C=CC#CC(N)CNc1cnsc1 | false | CCCCC(C)CCC1CCCC1 | c1cnsc1 | 193.275 | 56.5521 | 1.0717 | 4 | 2 | 24 | 50.94 |
CC(CS(C)(=O)=O)C(=C)C(=C)C=C | C=CC(=C)C(=C)C(C)CS(C)(=O)=O | false | CCC(C)C(C)C(C)CC(C)(C)C | 200.303 | 57.3518 | 1.9655 | 2 | 0 | 29 | 34.14 | |
CC1(N)COC2=C(SC(=O)S2)C1N | CC1(N)COc2sc(=O)sc2C1N | false | CC1CC2CCC(C)(C)C(C)C2C1 | O=c1sc2c(s1)OCCC2 | 218.303 | 53.4818 | 0.2794 | 6 | 2 | 23 | 78.34 |
CC1=C(C=C(O)S1)C1C2CCC1N2 | Cc1sc(O)cc1C1C2CCC1N2 | false | CC1CC(C)C(C2C3CCC2C3)C1 | c1cc(C2C3CCC2N3)cs1 | 195.287 | 53.4075 | 1.97992 | 3 | 2 | 26 | 32.26 |
CC1NCCON=CS(=O)(=O)C1O | CC1NCCON=CS(=O)(=O)C1O | true | CC1CCCCCCC(C)(C)C1C | O=S1(=O)C=NOCCNCC1 | 208.239 | 46.8353 | -1.3288 | 6 | 2 | 25 | 87.99 |
OCC(COC=C)C1CCS1(=O)=O | C=COCC(CO)C1CCS1(=O)=O | false | CCCCC(CC)C1CCC1(C)C | O=S1(=O)CCC1 | 206.263 | 48.9166 | -0.0579 | 4 | 1 | 27 | 63.6 |
CC1(C)OC=CCCC1S(O)(=O)=O | CC1(C)OC=CCCC1S(=O)(=O)O | false | CC(C)(C)C1CCCCCC1(C)C | C1=COCCCC1 | 206.263 | 48.8746 | 1.3455 | 3 | 1 | 27 | 63.6 |
CCOC(=NO)C1=C(Cl)C(C)=NS1 | CCOC(=NO)c1snc(C)c1Cl | false | CCCC(CC)C1CCC(C)C1C | c1cnsc1 | 220.681 | 51.8105 | 2.27722 | 5 | 1 | 22 | 54.71 |
CC=CC=C1CC2OC2S(=O)(=O)C1 | CC=CC=C1CC2OC2S(=O)(=O)C1 | true | CCCCC1CC2CC2C(C)(C)C1 | C=C1CC2OC2S(=O)(=O)C1 | 200.259 | 49.9618 | 1.0323 | 3 | 0 | 25 | 46.67 |
CC=C1COC2=C(SC(=N)N2)C1C | CC=C1COc2[nH]c(=N)sc2C1C | false | CCC1CCC2CC(C)CC2C1C | C=C1COc2[nH]c(=N)sc2C1 | 196.275 | 52.1914 | 1.99787 | 3 | 2 | 25 | 48.87 |
CNC1=CS(=O)(=O)C(=O)CCNC1 | CNC1=CS(=O)(=O)C(=O)CCNC1 | true | CCC1CCCCC(C)C(C)(C)C1 | O=C1CCNCC=CS1(=O)=O | 204.251 | 48.5562 | -1.0181 | 5 | 2 | 25 | 75.27 |
NS(=O)(=O)OC1CON=CC=CC1 | NS(=O)(=O)OC1CC=CC=NOC1 | false | CC(C)(C)CC1CCCCCCC1 | C1=CCCCON=C1 | 206.223 | 46.1812 | -0.4626 | 5 | 1 | 23 | 90.98 |
CC1CC=CC(COS1(=O)=O)C=C | C=CC1C=CCC(C)S(=O)(=O)OC1 | false | CCC1CCCC(C)C(C)(C)CC1 | O=S1(=O)CCC=CCCO1 | 202.275 | 51.7778 | 1.4834 | 3 | 0 | 27 | 43.37 |
ON=C1CCN(N1)C1=CSC=C1Cl | ON=C1CCN(c2cscc2Cl)N1 | false | CCC1CCC(C2CCCC2C)C1 | N=C1CCN(c2ccsc2)N1 | 217.681 | 53.6492 | 1.9039 | 4 | 2 | 21 | 47.86 |
C=CC1C(NC(=S)N1C=C)C1CC1 | C=CC1C(C2CC2)NC(=S)N1C=C | false | CCC1C(C)CC(C2CC2)C1CC | S=C1NCC(C2CC2)N1 | 194.303 | 58.2667 | 1.6532 | 1 | 1 | 27 | 15.27 |
C=CC(OC=O)C1=CC=C(S1)C=C | C=Cc1ccc(C(C=C)OC=O)s1 | false | CCCC(CC)C1CCC(CC)C1 | c1ccsc1 | 194.255 | 54.497 | 2.7912 | 3 | 0 | 23 | 26.3 |
CC1(O)C2C3CNC2C3CS1(=O)=O | CC1(O)C2C3CNC2C3CS1(=O)=O | true | CC1(C)CC2C3CCC2C3C1(C)C | O=S1(=O)CC2C3CNC2C3C1 | 203.263 | 46.6713 | -1.0427 | 4 | 2 | 26 | 66.4 |
CN1C(=S)NNC(=O)C(C)(C)C1=O | CN1C(=O)C(C)(C)C(=O)NNC1=S | false | CC1CCC(C)C(C)(C)C(C)C1C | O=C1CC(=O)NC(=S)NN1 | 201.251 | 50.4274 | -0.6097 | 3 | 2 | 24 | 61.44 |
CC1(C)NC2=C(SC(=O)N2)C1=NO | CC1(C)Nc2[nH]c(=O)sc2C1=NO | false | CCC1C2CC(C)CC2CC1(C)C | N=C1CNc2[nH]c(=O)sc21 | 199.235 | 50.9649 | 0.8188 | 5 | 3 | 22 | 77.48 |
CC1=C2C=CN(C(=N)NN)C2=CS1 | Cc1scc2c1ccn2C(=N)NN | false | CCC(C)C1CCC2C(C)CCC12 | c1cc2cscc2[nH]1 | 194.263 | 54.9998 | 1.25739 | 4 | 3 | 23 | 66.83 |
CC=NNC1C2CS(=O)(=O)C1C2=O | CC=NNC1C2CS(=O)(=O)C1C2=O | true | CCCCC1C2CC(C)(C)C1C2C | O=C1C2CC1S(=O)(=O)C2 | 202.235 | 47.1615 | -1.0538 | 5 | 1 | 23 | 75.6 |
CC12OCCC1CC1=C2SC(N)=C1 | CC12OCCC1Cc1cc(N)sc12 | false | CC1CC2CC3CCCC3(C)C2C1 | c1cc2c(s1)C1OCCC1C2 | 195.287 | 53.8464 | 2.1381 | 3 | 1 | 26 | 35.25 |
NC1=C(N=CS1)C1C2CNCC1O2 | Nc1scnc1C1C2CNCC1O2 | false | CC1CCCC1C1C2CCCC1C2 | c1nc(C2C3CNCC2O3)cs1 | 197.263 | 50.7981 | 0.1795 | 5 | 2 | 24 | 60.17 |
CC#CCN=C1NC(=NS1)C(C)=O | CC#CCN=c1[nH]c(C(C)=O)ns1 | false | CCCCCC1CCC(C(C)C)C1 | N=c1[nH]cns1 | 195.247 | 50.3492 | 0.5978 | 4 | 1 | 22 | 58.11 |
CC1=CC2C=CS(=O)(=O)C2=CCO1 | CC1=CC2C=CS(=O)(=O)C2=CCO1 | true | CC1CCCC2C(CCC2(C)C)C1 | O=S1(=O)C=CC2C=COCC=C21 | 198.243 | 49.3418 | 1.3626 | 3 | 0 | 23 | 43.37 |
CN(C=NCC#N)C(=S)NN1CC1 | CN(C=NCC#N)C(=S)NN1CC1 | true | CCCCCC(C)C(C)CC1CC1 | C1CN1 | 197.267 | 54.0417 | -0.42482 | 4 | 1 | 24 | 54.43 |
CC(COS(=O)(=O)C(C)=NN)C#C | C#CC(C)COS(=O)(=O)C(C)=NN | false | CCC(C)CCC(C)(C)C(C)CC | 204.251 | 50.1652 | -0.1058 | 5 | 1 | 25 | 81.75 | |
CCC(C)(CN1C=NSC1=N)C=C | C=CC(C)(CC)Cn1cnsc1=N | false | CCC(C)(CC)CC1CCCC1C | N=c1[nH]cns1 | 197.307 | 54.5537 | 2.02637 | 4 | 1 | 28 | 41.67 |
CC(CN(C)CC1=NN=CS1)C#N | CC(C#N)CN(C)Cc1nncs1 | false | CCC(C)CC(C)CC1CCCC1 | c1nncs1 | 196.279 | 51.02 | 1.12958 | 5 | 0 | 25 | 52.81 |
N=CN1OCC2CC(=O)C2NC1=S | N=CN1OCC2CC(=O)C2NC1=S | true | CCC1CCC2CC(C)C2CC1C | O=C1CC2CONC(=S)NC12 | 199.235 | 49.2104 | -0.32723 | 4 | 2 | 22 | 65.42 |
OC1=C(CC=C)C(=CS1)C1CCO1 | C=CCc1c(C2CCO2)csc1O | false | CCCC1C(C)CCC1C1CCC1 | c1cc(C2CCO2)cs1 | 196.271 | 53.1948 | 2.6436 | 3 | 1 | 25 | 29.46 |
NCCCC(N=C1NN=CS1)C#C | C#CC(CCCN)N=c1[nH]ncs1 | false | CCCCC(CC)CC1CCCC1 | N=c1[nH]ncs1 | 196.279 | 52.9371 | 0.1126 | 4 | 2 | 25 | 67.06 |
CC1C2CON=CC(C)N2S1(=O)=O | CC1C=NOCC2C(C)S(=O)(=O)N12 | false | CC1CCCCC2C(C)C(C)(C)C12 | O=S1(=O)CC2CON=CCN21 | 204.251 | 47.9148 | -0.2066 | 4 | 0 | 25 | 58.97 |
CC(=O)C=CN1SC(=NO)N=C1C | CC(=O)C=Cn1sc(=NO)nc1C | false | CCC1CC(C)C(CCC(C)C)C1 | N=c1nc[nH]s1 | 199.235 | 48.2015 | 0.60262 | 6 | 1 | 22 | 67.48 |
CCC(N)C12CC1CS(=O)(=O)NN2 | CCC(N)C12CC1CS(=O)(=O)NN2 | true | CCC(C)C12CCC(C)(C)CC1C2 | O=S1(=O)CC2CC2NN1 | 205.283 | 49.1626 | -1.08 | 4 | 3 | 28 | 84.22 |
CC(C)C(NO)=NC1=CNSC1=N | CC(C)C(=Nc1c[nH]sc1=N)NO | false | CCC(CC1CCCC1C)C(C)C | N=c1cc[nH]s1 | 200.267 | 51.3796 | 1.22047 | 4 | 4 | 25 | 84.26 |
OCC(O)=C(C#C)C1=C(O)C=CS1 | C#CC(=C(O)CO)c1sccc1O | false | CCC(C)C(CC)C1CCCC1C | c1ccsc1 | 196.227 | 51.4514 | 1.3483 | 4 | 3 | 21 | 60.69 |
ON1CC2C(C3C=NN=C3)N2C1=S | ON1CC2C(C3C=NN=C3)N2C1=S | true | CC1CC2C(C3CCCC3)C2C1C | S=C1NCC2C(C3C=NN=C3)N12 | 196.235 | 50.9795 | -0.2847 | 4 | 1 | 21 | 51.2 |
CC1=CCN(CC2=NSN=C2)C1=N | CC1=CCN(Cc2cnsn2)C1=N | false | CC1CCC(CC2CCCC2)C1C | N=C1C=CCN1Cc1cnsn1 | 194.263 | 51.8027 | 1.27727 | 4 | 1 | 23 | 52.87 |
CC(=C)CC1(CS(=O)(=O)N1O)C=O | C=C(C)CC1(C=O)CS(=O)(=O)N1O | false | CCC1(CC(C)C)CC(C)(C)C1C | O=S1(=O)CCN1 | 205.235 | 45.6383 | -0.0751 | 4 | 1 | 24 | 74.68 |
CC1(O)CCCC(=N)N(N)S1(=O)=O | CC1(O)CCCC(=N)N(N)S1(=O)=O | true | CC1CCCC(C)(C)C(C)(C)C1C | N=C1CCCCS(=O)(=O)N1 | 207.255 | 47.1477 | -0.63843 | 5 | 3 | 26 | 107.48 |
CC1=NN(C(=O)C(O)C1)S(C)(=O)=O | CC1=NN(S(C)(=O)=O)C(=O)C(O)C1 | false | CC1CC(C)C(C)C(C(C)(C)C)C1 | O=C1CCC=NN1 | 206.223 | 45.4226 | -1.0849 | 5 | 1 | 23 | 87.04 |
OCC(O)C1=CSC(=C1)N1CCC1 | OCC(O)c1csc(N2CCC2)c1 | false | CCC(C)C1CCC(C2CCC2)C1 | c1csc(N2CCC2)c1 | 199.275 | 53.1946 | 0.9839 | 4 | 2 | 26 | 43.7 |
CC1(O)C2OC(C1=O)C1=C2N=CS1 | CC1(O)C(=O)C2OC1c1ncsc12 | false | CC1C2CC(C3CCCC23)C1(C)C | O=C1CC2OC1c1scnc12 | 197.215 | 44.3118 | 0.5892 | 5 | 1 | 20 | 59.42 |
CCC(ON(C)C(N)=S)C(=O)CO | CCC(ON(C)C(N)=S)C(=O)CO | true | CCC(C)C(CC)CC(C)C(C)C | 206.267 | 51.8052 | -0.5666 | 4 | 2 | 27 | 75.79 | |
CN1CC(C1)C(=O)C1=CNC(=N)S1 | CN1CC(C(=O)c2c[nH]c(=N)s2)C1 | false | CC1CCC(C(C)C2CC(C)C2)C1 | N=c1[nH]cc(C(=O)C2CNC2)s1 | 197.263 | 49.8419 | 0.29997 | 4 | 2 | 24 | 59.95 |
CC(C#C)C1CN(OC=O)C(=S)N1 | C#CC(C)C1CN(OC=O)C(=S)N1 | false | CCCC1CC(C(C)CC)CC1C | S=C1NCCN1 | 198.247 | 51.3737 | -0.0976 | 3 | 1 | 23 | 41.57 |
CC1=NC2=C(S1)C(C1CO1)N1CC21 | Cc1nc2c(s1)C(C1CO1)N1CC21 | false | CC1CC2C3CC3C(C3CC3)C2C1 | c1nc2c(s1)C(C1CO1)N1CC21 | 194.259 | 48.779 | 1.26172 | 4 | 0 | 23 | 28.43 |
NN=CC=CNC1=C(N)C(Cl)=CS1 | NN=CC=CNc1scc(Cl)c1N | false | CCCCCCC1CCC(C)C1C | c1ccsc1 | 216.697 | 59.1835 | 1.8538 | 5 | 3 | 22 | 76.43 |
CC12CC3=CSN=C3OC1=CC=C2 | CC12C=CC=C1Oc1nscc1C2 | false | CC12CCCC1CC1CCCC1C2 | C1=CC2Cc3csnc3OC2=C1 | 191.255 | 51.776 | 2.538 | 3 | 0 | 22 | 22.12 |
CC(OCC=C)=CC1=NC=C(O)S1 | C=CCOC(C)=Cc1ncc(O)s1 | false | CCCCC(C)CC1CCC(C)C1 | c1cscn1 | 197.259 | 53.5788 | 2.4121 | 4 | 1 | 24 | 42.35 |
CNCCN1CC(C(N)=O)S1(=O)=O | CNCCN1CC(C(N)=O)S1(=O)=O | true | CCCCC1CC(C(C)C)C1(C)C | O=S1(=O)CCN1 | 207.255 | 47.4019 | -2.2949 | 4 | 2 | 26 | 92.5 |
NN1CC(OC=O)=C(NC1=S)C#C | C#CC1=C(OC=O)CN(N)C(=S)N1 | false | CCCC1CC(C)C(C)CC1CC | S=C1NC=CCN1 | 197.219 | 49.6351 | -0.932 | 4 | 2 | 20 | 67.59 |
CC1=C(OCOC(N)=N)C(Cl)=CS1 | Cc1scc(Cl)c1OCOC(=N)N | false | CC(C)CCCC1C(C)CCC1C | c1ccsc1 | 220.681 | 52.5601 | 1.95629 | 4 | 2 | 22 | 68.33 |
CCC1C(N)S(=O)(=O)ON=C1OC | CCC1C(OC)=NOS(=O)(=O)C1N | false | CCC1CCC(C)(C)C(C)C1CC | O=S1(=O)CCC=NO1 | 208.239 | 46.2052 | -0.3827 | 6 | 1 | 25 | 90.98 |
CNN1SC(O)=C(CN2CC2)C1=O | CNn1sc(O)c(CN2CC2)c1=O | false | CCC1CC(C)C(CC2CC2)C1C | O=c1[nH]scc1CN1CC1 | 201.251 | 50.8055 | -0.3957 | 6 | 2 | 24 | 57.27 |
C1CC2COC3=CSN=C3C22NC12 | c1snc2c1OCC1CCC3NC213 | false | C1CC2CCC3CCC4CC34C2C1 | c1snc2c1OCC1CCC3NC213 | 194.259 | 48.9347 | 1.1126 | 4 | 1 | 23 | 44.06 |
COC12CC(C)(C1)NC1=NSC=C21 | COC12CC(C)(C1)Nc1nscc12 | false | CCC12CC(C)(CC3CCCC31)C2 | c1snc2c1C1CC(C1)N2 | 196.275 | 52.0627 | 1.9628 | 4 | 1 | 25 | 34.15 |
CC(C)C(C)ON=C1NC(=O)NS1 | CC(C)C(C)ON=c1[nH]c(=O)[nH]s1 | false | CC1CCC(CCC(C)C(C)C)C1 | N=c1[nH]c(=O)[nH]s1 | 203.267 | 50.2384 | 0.6413 | 4 | 2 | 26 | 70.24 |
COC1OC=C(NC(=S)NO)C=C1 | COC1C=CC(NC(=S)NO)=CO1 | false | CCC(C)CC1CCC(CC)CC1 | C1=CCOC=C1 | 202.235 | 49.7609 | 0.24 | 4 | 3 | 23 | 62.75 |
COS(=O)(=O)C1C(C)C2=CON=C12 | COS(=O)(=O)C1c2nocc2C1C | false | CCC(C)(C)C1C(C)C2CCCC21 | c1onc2c1CC2 | 203.219 | 43.5878 | 0.809 | 5 | 0 | 22 | 69.4 |
N=C1SC=C2C=CC3CNC3CN12 | N=c1scc2n1CC1NCC1C=C2 | false | CC1CCC2CCC3CCC3CC12 | N=c1scc2n1CC1NCC1C=C2 | 193.275 | 52.4784 | 0.64387 | 4 | 2 | 24 | 40.81 |
NS(=O)(=O)N1C(=N)COC1=CCO | N=C1COC(=CCO)N1S(N)(=O)=O | false | CCCC1CCC(C)C1C(C)(C)C | C=C1NC(=N)CO1 | 207.211 | 43.7937 | -1.66693 | 5 | 3 | 22 | 116.71 |
C=CC(=C)N1CS(=O)(=O)C(=C)C1=O | C=CC(=C)N1CS(=O)(=O)C(=C)C1=O | true | CCC(C)C1CC(C)(C)C(C)C1C | C=C1C(=O)NCS1(=O)=O | 199.231 | 49.1098 | 0.4143 | 3 | 0 | 22 | 54.45 |
CON(C(CC#C)C#C)S(C)(=O)=O | C#CCC(C#C)N(OC)S(C)(=O)=O | false | CCCC(CC)C(CC)C(C)(C)C | 201.247 | 49.7628 | -0.1655 | 3 | 0 | 24 | 46.61 | |
C=CC1=C2NNC3CNC3C2=CS1 | C=Cc1scc2c1NNC1CNC21 | false | CCC1CCC2C1CCC1CCC12 | c1scc2c1NNC1CNC21 | 193.275 | 55.7001 | 1.3341 | 4 | 3 | 24 | 36.09 |
ClC1=CSC2=C1NC1CCC2C=C1 | Clc1csc2c1NC1C=CC2CC1 | false | CC1CCC2C3CCC(CC3)CC12 | C1=CC2CCC1Nc1ccsc12 | 211.717 | 57.8547 | 3.6292 | 2 | 1 | 23 | 12.03 |
CCC(C)C1=C(N=NS1)S(N)(=O)=O | CCC(C)c1snnc1S(N)(=O)=O | false | CCC(C)C1CCCC1C(C)(C)C | c1csnn1 | 221.307 | 49.9882 | 0.699 | 5 | 1 | 24 | 85.94 |
O=S1(=O)NC2C=CC1CC=CC#C2 | O=S1(=O)NC2C#CC=CCC1C=C2 | false | CC1(C)CC2CCCCCC1CC2 | O=S1(=O)NC2C#CC=CCC1C=C2 | 195.243 | 50.3045 | 0.1761 | 2 | 1 | 22 | 46.17 |
CNC1C2C3CC3CC2(C)S1(=O)=O | CNC1C2C3CC3CC2(C)S1(=O)=O | true | CCC1C2C3CC3CC2(C)C1(C)C | O=S1(=O)CC2C3CC3CC21 | 201.291 | 49.8765 | 0.375 | 3 | 1 | 28 | 46.17 |
CC#CC(N)C1=C2NC=NC2=NS1 | CC#CC(N)c1snc2nc[nH]c12 | false | CCCC(C)C1CCC2CCCC21 | c1nc2nscc2[nH]1 | 192.247 | 52.1441 | 1.0425 | 4 | 2 | 21 | 67.59 |
N=CNC1=C2C(SN=C2C#C)=NS1 | C#Cc1nsc2nsc(NC=N)c12 | false | CCCC1CCC2CCC(CC)C12 | c1nsc2nscc12 | 208.271 | 55.6334 | 1.75307 | 5 | 2 | 17 | 61.66 |
CC1N2C(=O)SC(N)=C2C(=C)C1=C | C=C1C(=C)C(C)n2c1c(N)sc2=O | false | CC1CC(C)C2C(C)C(C)C(C)C12 | C=C1Cn2c(csc2=O)C1=C | 194.259 | 55.8764 | 1.636 | 4 | 1 | 23 | 48.02 |
CCCC(O)(C=O)C1=C(Cl)C=NO1 | CCCC(O)(C=O)c1oncc1Cl | false | CCCC(C)(CC)C1CCCC1C | c1cnoc1 | 203.625 | 46.3818 | 1.5146 | 4 | 1 | 23 | 63.33 |
CC(OC1=NSC(NC=O)=C1)C=O | CC(C=O)Oc1cc(NC=O)sn1 | false | CCCC1CCC(CC(C)CC)C1 | c1cnsc1 | 200.219 | 47.9547 | 0.6776 | 5 | 1 | 21 | 68.29 |
CC1OC11CN(N)S(=O)(=O)C1C=C | C=CC1C2(CN(N)S1(=O)=O)OC2C | false | CCC1C(C)(C)C(C)CC12CC2C | O=S1(=O)CC2(CN1)CO2 | 204.251 | 47.0762 | -0.7824 | 4 | 1 | 25 | 75.93 |
NS(=O)(=O)C1OCC(C2CC2)C1=C | C=C1C(C2CC2)COC1S(N)(=O)=O | false | CC1C(C2CC2)CCC1C(C)(C)C | C=C1COCC1C1CC1 | 203.263 | 48.2012 | 0.2136 | 3 | 1 | 26 | 69.39 |
NC(=S)N1OC2CC3C(C#N)C2C13 | N#CC1C2CC3ON(C(N)=S)C2C31 | false | CCC1C2CC3CC(C(C)C)C2C31 | C1C2CC3C1ONC23 | 195.247 | 47.9854 | 0.00388 | 3 | 1 | 22 | 62.28 |
OC1CCC=CC2=C(SC=C12)C#C | C#Cc1scc2c1C=CCCC2O | false | CCC1CCC2C(C)CCCCC12 | C1=Cc2cscc2CCC1 | 190.267 | 55.4818 | 2.5698 | 2 | 1 | 23 | 20.23 |
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