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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(=O)OC1=C(C)CC(O)S1(=O)=O | CC(=O)OC1=C(C)CC(O)S1(=O)=O | true | CC(C)CC1C(C)CC(C)C1(C)C | O=S1(=O)C=CCC1 | 206.219 | 44.0096 | -0.0821 | 5 | 1 | 23 | 80.67 |
OCCC(O)C1N=CNNS1(=O)=O | O=S1(=O)NNC=NC1C(O)CCO | false | CCCC(C)C1CCCCC1(C)C | O=S1(=O)CN=CNN1 | 209.227 | 45.1808 | -2.4783 | 6 | 4 | 24 | 111.02 |
CC1=C(C)C2=C(C(Cl)=CN2O)C1=O | CC1=C(C)c2c(c(Cl)cn2O)C1=O | false | CC1CC(C)C2C(C)C(C)C(C)C12 | O=C1C=Cc2[nH]ccc21 | 197.621 | 49.225 | 2.3685 | 3 | 1 | 21 | 42.23 |
CCC1C2OC2C=NN1C(=S)NN | CCC1C2OC2C=NN1C(=S)NN | true | CCC(C)C1CCC2CC2C1CC | C1=NNCC2OC12 | 200.267 | 52.9921 | -0.418 | 4 | 2 | 25 | 66.18 |
OCCCNNS(=O)(=O)CN1CC1 | O=S(=O)(CN1CC1)NNCCCO | false | CCCCCCC(C)(C)CC1CC1 | C1CN1 | 209.271 | 48.201 | -1.9341 | 5 | 3 | 28 | 81.44 |
CCCC#CC1=CS(=O)(=O)CC1O | CCCC#CC1=CS(=O)(=O)CC1O | true | CCCCCC1CC(C)(C)CC1C | O=S1(=O)C=CCC1 | 200.259 | 50.5606 | 0.4631 | 3 | 1 | 25 | 54.37 |
CC1=CC(Cl)=C(CC2CC2)N=C1N | Cc1cc(Cl)c(CC2CC2)nc1N | false | CC1CC(C)C(CC2CC2)CC1C | c1ccc(CC2CC2)nc1 | 196.681 | 54.8244 | 2.57812 | 2 | 1 | 26 | 38.91 |
CC(=O)NN=CC(=C)S(=O)(=O)CO | C=C(C=NNC(C)=O)S(=O)(=O)CO | false | CCC(C)(C)C(C)CCCC(C)C | 206.223 | 47.4543 | -1.0134 | 5 | 2 | 23 | 95.83 | |
CCC(CC)C(C#C)S(=O)(=O)NC | C#CC(C(CC)CC)S(=O)(=O)NC | false | CCC(CC)C(CC)C(C)(C)CC | 203.307 | 54.6725 | 0.9736 | 2 | 1 | 30 | 46.17 | |
CC#CC1CCN1C1=C(Cl)C=NS1 | CC#CC1CCN1c1sncc1Cl | false | CCCC1CCC1C1CCCC1C | c1cc(N2CCC2)sn1 | 212.705 | 56.325 | 2.3985 | 3 | 0 | 22 | 16.13 |
OCC12CCC(N1)C2C1=CSN=N1 | OCC12CCC(N1)C2c1csnn1 | false | CCC12CCC(C1)C2C1CCCC1 | c1snnc1C1C2CCC1N2 | 197.263 | 48.6245 | 0.1184 | 5 | 2 | 24 | 58.04 |
NC12CC1(CCNC2)NC(=S)NO | NC12CNCCC1(NC(=S)NO)C2 | false | CCC(C)CC12CCCCC1(C)C2 | C1CC2CC2CN1 | 202.283 | 52.409 | -1.327 | 4 | 5 | 27 | 82.34 |
COC1=NSC2=C1NC(C#C)C2C | C#CC1Nc2c(OC)nsc2C1C | false | CCC1CC2C(CC)CCC2C1C | c1nsc2c1NCC2 | 194.259 | 53.3247 | 1.6825 | 4 | 1 | 23 | 34.15 |
CC1C(N)=CS(=O)(=O)CC1(O)C#C | C#CC1(O)CS(=O)(=O)C=C(N)C1C | false | CCC1(C)CC(C)(C)CC(C)C1C | O=S1(=O)C=CCCC1 | 201.247 | 49.004 | -0.7847 | 4 | 2 | 24 | 80.39 |
COC(ON1N=C(C)SC1=O)C=C | C=CC(OC)On1nc(C)sc1=O | false | CCC(CC)CC1CC(C)CC1C | O=c1[nH]ncs1 | 202.235 | 48.685 | 0.20032 | 6 | 0 | 23 | 53.35 |
CCC1=C(Cl)C(O)=C(C)N1NC=N | CCc1c(Cl)c(O)c(C)n1NC=N | false | CCCC1C(C)C(C)C(C)C1CC | c1cc[nH]c1 | 201.657 | 53.3662 | 1.86849 | 3 | 3 | 25 | 61.04 |
CC1C2C3CC3C1N2C(=S)N(C)N | CC1C2C3CC3C1N2C(=S)N(C)N | true | CC(C)C(C)C1C2C(C)C1C1CC12 | C1C2NC1C1CC21 | 197.307 | 54.7244 | 0.4154 | 2 | 1 | 28 | 32.5 |
OC1=C(C2OC2C1=O)C1=CSC=C1 | O=C1C(O)=C(c2ccsc2)C2OC12 | false | CC1C(C)C(C2CCCC2)C2CC12 | O=C1C=C(c2ccsc2)C2OC12 | 194.211 | 47.5358 | 1.3673 | 4 | 1 | 19 | 49.83 |
CC1=C(Cl)C(N)=C2C3CC(C3O)N12 | Cc1c(Cl)c(N)c2n1C1CC2C1O | false | CC1C(C)C2C3CC(C3C)C2C1C | c1cc2n(c1)C1CC2C1 | 198.653 | 50.9932 | 1.43502 | 3 | 2 | 24 | 51.18 |
CC(O)CN1CC(C)NS(=O)(=O)N1 | CC(O)CN1CC(C)NS(=O)(=O)N1 | true | CC(C)CC1CC(C)CC(C)(C)C1 | O=S1(=O)NCCNN1 | 209.271 | 47.907 | -1.5897 | 4 | 3 | 28 | 81.67 |
CC12C=NOCC(CS1(=O)=O)C2=C | C=C1C2CON=CC1(C)S(=O)(=O)C2 | false | CC1C2CCCCC1(C)C(C)(C)C2 | C=C1C2CON=CC1S(=O)(=O)C2 | 201.247 | 49.2658 | 0.3619 | 4 | 0 | 24 | 55.73 |
OC1C2C1S(=O)(=O)C=C(C#C)C2=C | C#CC1=CS(=O)(=O)C2C(O)C2C1=C | false | CCC1CC(C)(C)C2C(C)C2C1C | C=C1C=CS(=O)(=O)C2CC12 | 196.227 | 48.2606 | -0.1526 | 3 | 1 | 21 | 54.37 |
NC1=CC(OC=C)=C2SC(=O)ON12 | C=COc1cc(N)n2oc(=O)sc12 | false | CCCC1CC(C)C2CC(C)CC12 | O=c1on2cccc2s1 | 198.203 | 49.0474 | 1.0585 | 6 | 1 | 19 | 69.87 |
CCC(=CN)C(=O)NS(=O)(=O)CC | CCC(=CN)C(=O)NS(=O)(=O)CC | true | CCC(CC)C(C)CC(C)(C)CC | 206.267 | 50.1649 | -0.2951 | 4 | 2 | 27 | 89.26 | |
CNCC1=C(CCN)N(C)C(=N)S1 | CNCc1sc(=N)n(C)c1CCN | false | CCCC1CC(C)C(C)C1CCC | N=c1[nH]ccs1 | 200.311 | 54.6668 | -0.21333 | 5 | 3 | 29 | 66.83 |
CN(C1=CSC(C)=C1Cl)C(C)(C)C | Cc1scc(N(C)C(C)(C)C)c1Cl | false | CC1CCC(C(C)C(C)(C)C)C1C | c1ccsc1 | 217.765 | 62.222 | 3.94462 | 2 | 0 | 29 | 3.24 |
C=C1CNNC2=NSC(C=O)=C2O1 | C=C1CNNc2nsc(C=O)c2O1 | false | CCC1CCC2CCCC(C)CC12 | C=C1CNNc2nscc2O1 | 197.219 | 48.8949 | 0.7782 | 6 | 2 | 20 | 63.25 |
CCCCC(C)OCC1=NN=CS1 | CCCCC(C)OCc1nncs1 | false | CCCCC(C)CCC1CCCC1 | c1nncs1 | 200.307 | 53.685 | 2.6334 | 4 | 0 | 29 | 35.01 |
NCCC1=C(Cl)C2=C(O1)C1CC2C1 | NCCc1oc2c(c1Cl)C1CC2C1 | false | CCCC1CC2C3CC(C3)C2C1C | c1cc2c(o1)C1CC2C1 | 197.665 | 51.1924 | 2.4088 | 2 | 1 | 25 | 39.16 |
CC(=C)C=C1C=CS(=O)(=O)C2OC12 | C=C(C)C=C1C=CS(=O)(=O)C2OC12 | false | CC(C)CC1CCC(C)(C)C2CC12 | C=C1C=CS(=O)(=O)C2OC12 | 198.243 | 49.6178 | 1.1559 | 3 | 0 | 23 | 46.67 |
CS(=O)(=O)N1CC2CC(C1)N2C=N | CS(=O)(=O)N1CC2CC(C1)N2C=N | true | CCC1C2CC1CC(C(C)(C)C)C2 | C1NCC2CC1N2 | 203.267 | 49.2325 | -0.68843 | 3 | 1 | 26 | 64.47 |
CC12CCC1C1CC(C2)NC(=S)N1 | CC12CCC1C1CC(C2)NC(=S)N1 | true | CC1CC2CC(C1)C1CCC1(C)C2 | S=C1NC2CC3CCC3C(C2)N1 | 196.319 | 56.5104 | 1.4114 | 1 | 2 | 29 | 24.06 |
O=S1(=O)C=CC2=CC3(CCC3)C=C12 | O=S1(=O)C=CC2=CC3(C=C21)CCC3 | false | CC1(C)CCC2CC3(CCC3)CC21 | O=S1(=O)C=CC2=CC3(C=C21)CCC3 | 194.255 | 50.5098 | 1.9227 | 2 | 0 | 23 | 34.14 |
CN(CC(=C)C=NO)C1=CC=NS1 | C=C(C=NO)CN(C)c1ccns1 | false | CCCC(C)CC(C)C1CCCC1 | c1cnsc1 | 197.263 | 54.8025 | 1.5955 | 5 | 1 | 24 | 48.72 |
O=CC1CN(C1C=O)C1=CN=CS1 | O=CC1CN(c2cncs2)C1C=O | false | CCC1CC(C2CCCC2)C1CC | c1ncc(N2CCC2)s1 | 196.231 | 48.866 | 0.3457 | 5 | 0 | 21 | 50.27 |
C1OC(C=C1)C1CNC2=CSC=C12 | C1=CC(C2CNc3cscc32)OC1 | false | C1CCC(C2CCC3CCCC32)C1 | C1=CC(C2CNc3cscc32)OC1 | 193.271 | 54.4297 | 2.2122 | 3 | 1 | 24 | 21.26 |
OC1(C=CC#C)C(=O)OCS1(=O)=O | C#CC=CC1(O)C(=O)OCS1(=O)=O | false | CCCCC1(C)C(C)CCC1(C)C | O=C1CS(=O)(=O)CO1 | 202.187 | 42.8016 | -1.2065 | 5 | 1 | 19 | 80.67 |
CC1=NC(=C(C)S1)C(C)(C)C1CO1 | Cc1nc(C(C)(C)C2CO2)c(C)s1 | false | CC1CC(C)C(C(C)(C)C2CC2)C1 | c1nc(CC2CO2)cs1 | 197.303 | 54.354 | 2.43634 | 3 | 0 | 28 | 25.42 |
CCC1CN(C)N(CCO)C(=S)N1 | CCC1CN(C)N(CCO)C(=S)N1 | true | CCCC1C(C)CC(CC)CC1C | S=C1NCCNN1 | 203.311 | 56.2345 | -0.2058 | 3 | 2 | 30 | 38.74 |
COCCOC1C(N)C2=CSN=C12 | COCCOC1c2nscc2C1N | false | CCCCCC1C(C)C2CCCC12 | c1snc2c1CC2 | 200.263 | 49.6114 | 0.8606 | 5 | 1 | 25 | 57.37 |
CN1CS(=O)(=O)C11CCC(C)(O)C1 | CN1CS(=O)(=O)C12CCC(C)(O)C2 | false | CC1CC(C)(C)C12CCC(C)(C)C2 | O=S1(=O)CNC12CCCC2 | 205.279 | 48.7556 | -0.0647 | 4 | 1 | 28 | 57.61 |
NC1=C(C=CS1)C(NC=O)=CCO | Nc1sccc1C(=CCO)NC=O | false | CCCC(CCC)C1CCCC1C | c1ccsc1 | 198.247 | 52.9939 | 0.4095 | 4 | 3 | 23 | 75.35 |
CC1C2CN(CC=C2)C2=NSC=C12 | CC1c2csnc2N2CC=CC1C2 | false | CC1C2CCCC(C2)C2CCCC12 | C1=CC2Cc3csnc3N(C1)C2 | 192.287 | 55.372 | 2.2526 | 3 | 0 | 25 | 16.13 |
CCN1C2CC(C)(C2(C)N)S1(=O)=O | CCN1C2CC(C)(C2(C)N)S1(=O)=O | true | CCC1C2CC(C)(C1(C)C)C2(C)C | O=S1(=O)NC2CC1C2 | 204.295 | 50.7022 | -0.0999 | 3 | 1 | 29 | 63.4 |
CC#CC1=CCNC2=C1SC(=O)O2 | CC#CC1=CCNc2oc(=O)sc21 | false | CCCC1CCCC2CC(C)CC12 | O=c1oc2c(s1)C=CCN2 | 193.227 | 52.7717 | 1.5335 | 4 | 1 | 20 | 42.24 |
COC12CNC1S(=O)(=O)C(=O)NC2 | COC12CNC(=O)S(=O)(=O)C1NC2 | false | CCC12CCC(C)C(C)(C)C1CC2 | O=C1NCC2CNC2S1(=O)=O | 206.223 | 43.8492 | -1.5611 | 5 | 2 | 23 | 84.5 |
CC1C=C(C#CC#N)S(=O)(=O)C1C | CC1C=C(C#CC#N)S(=O)(=O)C1C | true | CCCCC1CC(C)C(C)C1(C)C | O=S1(=O)C=CCC1 | 195.243 | 49.0178 | 0.85028 | 3 | 0 | 22 | 57.93 |
O=S1(=O)N=CN2C3C=NN=CCC123 | O=S1(=O)N=CN2C3C=NN=CCC321 | false | CC1(C)CCC2C3CCCCCC321 | O=S1(=O)N=CN2C3C=NN=CCC321 | 198.207 | 47.3708 | -0.8011 | 5 | 0 | 19 | 74.23 |
CC1=C(SN=C1NO)C1CC1CN | Cc1c(NO)nsc1C1CC1CN | false | CCC1CCC(C2CC2CC)C1C | c1cc(C2CC2)sn1 | 199.279 | 52.1626 | 1.31482 | 5 | 3 | 26 | 71.17 |
CC12CC1(C)C1CN1S(=O)(=O)NO2 | CC12CC1(C)C1CN1S(=O)(=O)NO2 | true | CC1(C)CCC2(C)CC2(C)C2CC21 | O=S1(=O)NOC2CC2C2CN21 | 204.251 | 44.7635 | -0.3811 | 3 | 1 | 25 | 58.41 |
NC1CC2(NC(N)=S)C=CCCC12 | NC(=S)NC12C=CCCC1C(N)C2 | false | CC(C)CC12CCCCC1C(C)C2 | C1=CC2CCC2CC1 | 197.307 | 57.1085 | 0.2556 | 2 | 3 | 28 | 64.07 |
CC(O)C1=C(SN=N1)C1CCN1C | CC(O)c1nnsc1C1CCN1C | false | CC(C)C1CCCC1C1CCC1C | c1nnsc1C1CCN1 | 199.279 | 50.5308 | 0.968 | 5 | 1 | 26 | 49.25 |
CC12CC(OC1=C)S(=O)(=O)C(O)C2 | C=C1OC2CC1(C)CC(O)S2(=O)=O | false | CC1CC2CC1(C)CC(C)C2(C)C | C=C1OC2CC1CCS2(=O)=O | 204.247 | 46.2806 | 0.3897 | 4 | 1 | 25 | 63.6 |
OC1C(=C)CN=C1NC(=S)NC=C | C=CNC(=S)NC1=NCC(=C)C1O | false | CCCC(C)CC1CCC(C)C1C | C=C1CC=NC1 | 197.263 | 56.5152 | -0.0768 | 3 | 3 | 24 | 56.65 |
CNC(=NC)N1C=CC2CN2C1=S | CN=C(NC)N1C=CC2CN2C1=S | false | CCC(CC)C1CCC2CC2C1C | S=C1NC=CC2CN12 | 196.279 | 56.4897 | -0.01 | 2 | 1 | 25 | 30.64 |
CCCC(N)C1=C(OC=O)SN=N1 | CCCC(N)c1nnsc1OC=O | false | CCCC(C)C1CCCC1CCC | c1csnn1 | 201.251 | 48.4374 | 0.8732 | 6 | 1 | 24 | 78.1 |
OCC1CNC(=S)N2CC2CC1=C | C=C1CC2CN2C(=S)NCC1CO | false | CCC1CCC(C)C2CC2CC1C | C=C1CCNC(=S)N2CC2C1 | 198.291 | 55.4275 | 0.1135 | 2 | 2 | 27 | 35.27 |
CC1=C2N3N4CC4CC3=NC2=CS1 | Cc1scc2nc3n(c12)N1CC1C3 | false | CC1CCC2CC3CC4CC4C3C12 | c1scc2c1nc1n2N2CC2C1 | 191.259 | 52.923 | 1.28252 | 4 | 0 | 22 | 20.83 |
C=CC1=CCS(=O)(=O)NC=C1C#C | C#CC1=CNS(=O)(=O)CC=C1C=C | false | CCC1CCC(C)(C)CCC1CC | O=S1(=O)CC=CC=CN1 | 195.243 | 52.1185 | 0.5489 | 2 | 1 | 22 | 46.17 |
OC1=CC=C(C2CO2)C2=C1SN=C2 | Oc1ccc(C2CO2)c2cnsc12 | false | CC1CCC(C2CC2)C2CCCC12 | c1cc(C2CO2)c2cnsc2c1 | 193.227 | 49.9778 | 2.0732 | 4 | 1 | 20 | 45.65 |
OC12C3NS(=O)(=O)C(C=C1C#C)C23 | C#CC1=CC2C3C(NS2(=O)=O)C13O | false | CCC1CC2C3C(CC2(C)C)C13C | O=S1(=O)NC2C3C=CC1C32 | 197.215 | 44.9873 | -1.4093 | 3 | 2 | 20 | 66.4 |
NC1=CN=C(C=CCC#C)C=C1Cl | C#CCC=Cc1cc(Cl)c(N)cn1 | false | CCCCCC1CCC(C)C(C)C1 | c1ccncc1 | 192.649 | 56.1434 | 2.3537 | 2 | 1 | 22 | 38.91 |
CC1CC(C=C)=CCN1S(N)(=O)=O | C=CC1=CCN(S(N)(=O)=O)C(C)C1 | false | CCC1CCC(C(C)(C)C)C(C)C1 | C1=CCNCC1 | 202.279 | 52.1722 | 0.3965 | 2 | 1 | 27 | 63.4 |
CCC1=COC(=NC)C(C#C)=C1Cl | C#Cc1c(Cl)c(CC)coc1=NC | false | CCC1CCC(CC)C(CC)C1C | N=c1cccco1 | 195.649 | 52.518 | 2.0072 | 2 | 0 | 23 | 25.5 |
NS(=O)(=O)C1(CNCCCN1)C=O | NS(=O)(=O)C1(C=O)CNCCCN1 | false | CCC1(C(C)(C)C)CCCCCC1 | C1CNCCNC1 | 207.255 | 47.3916 | -2.247 | 5 | 3 | 26 | 101.29 |
ON1C(=S)NC2CC3CNN=CC123 | ON1C(=S)NC2CC3CNN=CC321 | false | CC1CC2CC3CCCCC32C1C | S=C1NC2CC3CNN=CC32N1 | 198.251 | 50.4799 | -0.718 | 4 | 3 | 23 | 59.89 |
COC1(COC1)C(N)C1=CN=CS1 | COC1(C(N)c2cncs2)COC1 | false | CCC1(C(C)C2CCCC2)CCC1 | c1ncc(CC2COC2)s1 | 200.263 | 49.6014 | 0.5583 | 5 | 1 | 25 | 57.37 |
NC(=O)C1=CC(C=C)=CC(N)=C1Cl | C=Cc1cc(N)c(Cl)c(C(N)=O)c1 | false | CCC1CC(C)C(C)C(C(C)C)C1 | c1ccccc1 | 196.637 | 54.4733 | 1.6641 | 2 | 2 | 22 | 69.11 |
CC1OCC11NN=C(CO)S1(=O)=O | CC1OCC12NN=C(CO)S2(=O)=O | false | CCC1CCC2(CCC2C)C1(C)C | O=S1(=O)C=NNC12COC2 | 206.223 | 44.7213 | -1.5748 | 6 | 2 | 23 | 87.99 |
COC(C)CN(C=O)C1=CSC=N1 | COC(C)CN(C=O)c1cscn1 | false | CCC(C)CC(CC)C1CCCC1 | c1cscn1 | 200.263 | 51.995 | 1.1408 | 4 | 0 | 25 | 42.43 |
CC1=C(O)C2=C(S1)C(O)=CNN=C2 | Cc1sc2c(c1O)C=NNC=C2O | false | CC1CC2C(C)CCCCC2C1C | C1=Cc2sccc2C=NN1 | 196.231 | 52.0563 | 1.55562 | 5 | 3 | 21 | 64.85 |
CC1=CC2=C(OC3=NC=NN3C2)S1 | Cc1cc2c(s1)Oc1ncnn1C2 | false | CC1CC2CC3CCCC3CC2C1 | c1nc2n(n1)Cc1ccsc1O2 | 193.231 | 48.254 | 1.80202 | 5 | 0 | 20 | 39.94 |
CS(=O)(=O)C=C1C2CC2C2CNC12 | CS(=O)(=O)C=C1C2CC2C2CNC12 | true | CC(C)(C)CC1C2CCC2C2CC21 | C=C1C2CC2C2CNC12 | 199.275 | 49.8045 | 0.1526 | 3 | 1 | 26 | 46.17 |
CNN(C)S(=O)(=O)C1=CN=CC1=C | C=C1C=NC=C1S(=O)(=O)N(C)NC | false | CCC(C)C(C)(C)C1CCCC1C | C=C1C=CN=C1 | 201.251 | 51.4575 | -0.1356 | 4 | 1 | 24 | 61.77 |
NCC1=C2N3C4CC4CC3C2=NS1 | NCc1snc2c1N1C2CC2CC21 | false | CCC1CCC2C3CC4CC4C3C12 | c1snc2c1N1C2CC2CC21 | 193.275 | 51.7374 | 1.2551 | 4 | 1 | 24 | 42.15 |
CC1C2CS(=O)(=O)C1CC2C1CN1 | CC1C2CS(=O)(=O)C1CC2C1CN1 | true | CC1C2CC(C)(C)C1CC2C1CC1 | O=S1(=O)CC2CC1CC2C1CN1 | 201.291 | 50.1265 | 0.0274 | 3 | 1 | 28 | 56.08 |
C=COS(=O)(=O)OC1COC2CC12 | C=COS(=O)(=O)OC1COC2CC21 | false | CCCC(C)(C)CC1CCC2CC21 | C1CC2CC2O1 | 206.219 | 42.9218 | 0.1952 | 5 | 0 | 23 | 61.83 |
ON(C=O)C1=COC(C2CC2)=C1Cl | O=CN(O)c1coc(C2CC2)c1Cl | false | CCC(C)C1CCC(C2CC2)C1C | c1coc(C2CC2)c1 | 201.609 | 46.0225 | 2.1624 | 3 | 1 | 21 | 53.68 |
CNN1C2C(O)C=CC2=CS1(=O)=O | CNN1C2C(=CS1(=O)=O)C=CC2O | false | CCC1C2C(C)CCC2CC1(C)C | O=S1(=O)C=C2C=CCC2N1 | 202.235 | 46.8363 | -1.0506 | 4 | 2 | 23 | 69.64 |
OCC1=CC2=C(CC(=C)O1)SC=N2 | C=C1Cc2scnc2C=C(CO)O1 | false | CCC1CC(C)CC2CCCC2C1 | C=C1Cc2scnc2C=CO1 | 195.243 | 51.1058 | 1.5627 | 4 | 1 | 22 | 42.35 |
CN1CC2C(NS(=O)(=O)C2C1)C=C | C=CC1NS(=O)(=O)C2CN(C)CC12 | false | CCC1CC(C)(C)C2CC(C)CC12 | O=S1(=O)NCC2CNCC21 | 202.279 | 50.8155 | -0.5958 | 3 | 1 | 27 | 49.41 |
O=C1COCC(=NN1)C1=CN=CS1 | O=C1COCC(c2cncs2)=NN1 | false | CC1CCCC(C2CCCC2)CC1 | O=C1COCC(c2cncs2)=NN1 | 197.219 | 47.6127 | -0.0064 | 5 | 1 | 20 | 63.58 |
CS(=O)(=O)C1=C(N)C(O)C(=C)CC1 | C=C1CCC(S(C)(=O)=O)=C(N)C1O | false | CC1CCC(C(C)(C)C)C(C)C1C | C=C1CC=CCC1 | 203.263 | 50.438 | -0.0878 | 4 | 2 | 26 | 80.39 |
NC1=NSC2=C1OC1CC2(O)C1O | Nc1nsc2c1OC1CC2(O)C1O | false | CC1CCC2C1CC1CC2(C)C1C | c1nsc2c1OC1CC2C1 | 200.219 | 45.463 | -0.5615 | 6 | 3 | 21 | 88.6 |
CN=CN(N)C(C)(C#C)S(O)(=O)=O | C#CC(C)(N(N)C=NC)S(=O)(=O)O | false | CCCC(C)C(C)(CC)C(C)(C)C | 205.239 | 49.229 | -0.9426 | 4 | 2 | 24 | 95.99 | |
CNNC(=S)N(C)N1CC=CC1C | CNNC(=S)N(C)N1CC=CC1C | true | CCCC(C)C(C)C1CCCC1C | C1=CCNC1 | 200.311 | 57.8644 | 0.1024 | 3 | 2 | 29 | 30.54 |
CC1=C(Cl)C=C2NCC(=CN12)C#C | C#CC1=Cn2c(cc(Cl)c2C)NC1 | false | CCC1CCC2CC(C)C(C)C2C1 | C1=Cn2cccc2NC1 | 192.649 | 55.7747 | 2.34952 | 2 | 1 | 22 | 16.96 |
CCCN(CC=CCN)S(N)(=O)=O | CCCN(CC=CCN)S(N)(=O)=O | true | CCCCCC(CCC)C(C)(C)C | 207.299 | 53.1656 | -0.5832 | 3 | 2 | 30 | 89.42 | |
C=CCS(=O)(=O)C=CC1=NN=NN1 | C=CCS(=O)(=O)C=Cc1nnn[nH]1 | false | CCCC(C)(C)CCC1CCCC1 | c1nnn[nH]1 | 200.223 | 47.1955 | -0.2288 | 5 | 1 | 21 | 88.6 |
CCCC1=CC2=C(S1)C(OC)=CC2 | CCCc1cc2c(s1)C(OC)=CC2 | false | CCCC1CC2CCC(CC)C2C1 | C1=Cc2sccc2C1 | 194.299 | 57.004 | 3.244 | 2 | 0 | 27 | 9.23 |
CC1(C2CC1CC2)C1=CSC(=N)N1 | CC1(c2csc(=N)[nH]2)C2CCC1C2 | false | CC1CCC(C2(C)C3CCC2C3)C1 | N=c1[nH]c(C2C3CCC2C3)cs1 | 194.303 | 52.7074 | 2.24327 | 2 | 2 | 27 | 39.64 |
OC1=CSC2=C1C=C1N=CC(=O)N21 | O=C1C=Nc2cc3c(O)csc3n21 | false | CC1CCC2C1CC1CCC(C)C12 | O=C1C=Nc2cc3ccsc3n21 | 192.199 | 50.2583 | 1.7645 | 5 | 1 | 17 | 54.59 |
CC1=C2CON(C2=CC1)S(C)(=O)=O | CC1=C2CON(S(C)(=O)=O)C2=CC1 | false | CC1CCC2C1CCC2C(C)(C)C | C1=C2CONC2=CC1 | 201.247 | 48.0348 | 0.7973 | 3 | 0 | 24 | 46.61 |
CCCCC#CC1COCS1(=O)=O | CCCCC#CC1COCS1(=O)=O | true | CCCCCCC1CCCC1(C)C | O=S1(=O)CCOC1 | 202.275 | 50.8278 | 0.9511 | 3 | 0 | 27 | 43.37 |
ON=CN1NC(=S)NC=C1CC#C | C#CCC1=CNC(=S)NN1C=NO | false | CCCC1CCC(C)CC1CCC | S=C1NC=CNN1 | 196.235 | 52.5199 | -0.0367 | 3 | 3 | 21 | 59.89 |
CCC1=C(N)SC(C=CNC)=C1Cl | CCc1c(N)sc(C=CNC)c1Cl | false | CCCCC1CC(C)C(CC)C1C | c1ccsc1 | 216.737 | 61.2131 | 2.7362 | 3 | 2 | 26 | 38.05 |
CC12C(CN1C(N)=S)OC=C2C=O | CC12C(C=O)=COC1CN2C(N)=S | false | CCC1CCC2CC(C(C)C)C12C | C1=CC2NCC2O1 | 198.247 | 50.9164 | -0.2141 | 3 | 1 | 23 | 55.56 |
CNC1=C(CC(C)C)SC(CO)=N1 | CNc1nc(CO)sc1CC(C)C | false | CCC1CC(CC)C(CC(C)C)C1 | c1cscn1 | 200.307 | 56.1255 | 1.8756 | 4 | 2 | 29 | 45.15 |
CC(=O)CC1=CC2=C(Cl)C(O)=C1N2 | CC(=O)Cc1cc2[nH]c1c(O)c2Cl | false | CC(C)CC1CC2CC1C(C)C2C | c1cc2ccc1[nH]2 | 197.621 | 50.5445 | 2.0962 | 2 | 2 | 21 | 53.09 |
OCC(=C)CC1=NSN=C1N1CC1 | C=C(CO)Cc1nsnc1N1CC1 | false | CCC(C)CC1CCCC1C1CC1 | c1nsnc1N1CC1 | 197.263 | 52.0518 | 0.4491 | 5 | 1 | 24 | 49.02 |
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