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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C=NN1SC=C(CCOC=O)C1=N | C=Nn1scc(CCOC=O)c1=N | false | CCCCCC1CCC(CC)C1C | N=c1ccs[nH]1 | 199.235 | 48.8307 | 0.20827 | 6 | 1 | 22 | 67.44 |
C(C1CC1)C1OC1CC1=CN=CS1 | c1ncc(CC2OC2CC2CC2)s1 | false | C1CCC(CC2CC2CC2CC2)C1 | c1ncc(CC2OC2CC2CC2)s1 | 195.287 | 51.82 | 2.2531 | 3 | 0 | 26 | 25.42 |
CC1CC(C1)C(C=O)C1=NC=NS1 | CC1CC(C(C=O)c2ncns2)C1 | false | CCC(C1CCCC1)C1CC(C)C1 | c1nsc(CC2CCC2)n1 | 196.275 | 50.602 | 1.8667 | 4 | 0 | 25 | 42.85 |
CC(N1SC(=O)NC1=O)C(C)(C)N | CC(n1sc(=O)[nH]c1=O)C(C)(C)N | false | CC1CC(C)C(C(C)C(C)(C)C)C1 | O=c1[nH]sc(=O)[nH]1 | 203.267 | 52.1771 | -0.1036 | 5 | 2 | 26 | 80.88 |
CS(=O)(=O)OC=CC1=NC(=N)CN1 | CS(=O)(=O)OC=CC1=NC(=N)CN1 | true | CC1CCC(CCCC(C)(C)C)C1 | N=C1CNC=N1 | 203.223 | 48.2332 | -0.54473 | 5 | 2 | 22 | 91.61 |
CCC1=CC=C2NNC(=S)N2C1=O | CCc1ccc2[nH][nH]c(=S)n2c1=O | false | CCC1CCC2CCC(C)C2C1C | O=c1cccc2[nH][nH]c(=S)n12 | 195.247 | 52.5804 | 1.24759 | 3 | 2 | 22 | 53.06 |
CC=CC1C2NC1C1C2CS1(=O)=O | CC=CC1C2NC1C1C2CS1(=O)=O | true | CCCC1C2CC1C1C2CC1(C)C | O=S1(=O)CC2C3CC(N3)C21 | 199.275 | 50.0805 | -0.0541 | 3 | 1 | 26 | 46.17 |
CC1=C2C3OC4C(CC2=CS1)C4O3 | Cc1scc2c1C1OC3C(C2)C3O1 | false | CC1CCC2CC3C4CC(CC34)C12 | c1scc2c1CC1C3OC2OC13 | 194.255 | 48.737 | 2.02502 | 3 | 0 | 23 | 18.46 |
CCN(CC=CC=O)N(C)C(N)=S | CCN(CC=CC=O)N(C)C(N)=S | true | CCCCCC(CC)C(C)C(C)C | 201.295 | 56.9994 | 0.1538 | 3 | 1 | 28 | 49.57 | |
O=S1(=O)CC2CNC3COC3C2=C1 | O=S1(=O)C=C2C(CNC3COC23)C1 | false | CC1(C)CC2CCC3CCC3C2C1 | O=S1(=O)C=C2C(CNC3COC23)C1 | 201.247 | 46.8905 | -0.7145 | 4 | 1 | 24 | 55.4 |
CC1(C)C2(C)C=CC=C2NS1(=O)=O | CC12C=CC=C1NS(=O)(=O)C2(C)C | false | CC1(C)CC2CCCC2(C)C1(C)C | O=S1(=O)CC2C=CC=C2N1 | 199.275 | 51.4645 | 1.158 | 2 | 1 | 26 | 46.17 |
CC1CC2=C(OC(C)C1=C)N=NS2 | C=C1C(C)Cc2snnc2OC1C | false | CC1CC2CCCC2CC(C)C1C | C=C1CCc2snnc2OC1 | 196.275 | 52.007 | 2.0538 | 4 | 0 | 25 | 35.01 |
ON1C(=S)NC23CC2CCOC=C13 | ON1C(=S)NC23CC2CCOC=C13 | true | CC1CC23CC2CCCCC3C1C | S=C1NC2=COCCC3CC23N1 | 198.247 | 48.8492 | 0.5861 | 3 | 2 | 23 | 44.73 |
CCCCNC(=S)NC1C(C)C1C | CCCCNC(=S)NC1C(C)C1C | true | CCCCCC(C)CC1C(C)C1C | C1CC1 | 200.351 | 60.7604 | 1.905 | 1 | 2 | 33 | 24.06 |
CC1CC=NNC(C#N)S(=O)(=O)C1 | CC1CC=NNC(C#N)S(=O)(=O)C1 | true | CCC1CCCCC(C)CC1(C)C | O=S1(=O)CCCC=NNC1 | 201.251 | 48.5965 | -0.13392 | 5 | 1 | 24 | 82.32 |
CC=C(C1CC1C#C)C1=CSN=N1 | C#CC1CC1C(=CC)c1csnn1 | false | CCC1CC1C(CC)C1CCCC1 | C=C(c1csnn1)C1CC1 | 190.271 | 53.99 | 2.2107 | 3 | 0 | 23 | 25.78 |
NN1C(C=C)=CC=CN(O)S1(=O)=O | C=CC1=CC=CN(O)S(=O)(=O)N1N | false | CCC1CCCC(C)C(C)(C)C1C | O=S1(=O)NC=CC=CN1 | 203.223 | 45.9917 | -0.3047 | 4 | 2 | 22 | 86.87 |
CN1C2CC(O)S(=O)(=O)C1C2C=C | C=CC1C2CC(O)S(=O)(=O)C1N2C | false | CCC1C2CC(C)C(C)(C)C1C2C | O=S1(=O)CCC2CC1N2 | 203.263 | 48.5696 | -0.4344 | 4 | 1 | 26 | 57.61 |
NCC1=CSC2=C1CNC(=N)CN2 | N=C1CNc2scc(CN)c2CN1 | false | CCC1CCC2CCC(C)CCC12 | N=C1CNc2sccc2CN1 | 196.279 | 55.2665 | 0.69917 | 4 | 4 | 25 | 73.93 |
CNC(=S)N1OC2C(N)C2(N)C1C | CNC(=S)N1OC2C(N)C2(N)C1C | true | CCC(C)C1CC2C(C)C2(C)C1C | C1NOC2CC12 | 202.283 | 52.7255 | -1.4666 | 4 | 3 | 27 | 76.54 |
CC(=C)C1=NC2=NCC(C)=CN2S1 | C=C(C)C1=NC2=NCC(C)=CN2S1 | false | CC1CCC2CC(C(C)C)CC2C1 | C1=CN2SC=NC2=NC1 | 193.275 | 57.738 | 2.1982 | 4 | 0 | 24 | 27.96 |
N#CC(CC1CN1)OC1=NC=CS1 | N#CC(CC1CN1)Oc1nccs1 | false | CCC(CC1CCCC1)CC1CC1 | c1csc(OCCC2CN2)n1 | 195.247 | 48.5507 | 0.77598 | 5 | 1 | 22 | 67.85 |
CC12CC=CCC1C2C1=NN=NS1 | CC12CC=CCC1C2c1nnns1 | false | CC12CCCCC1C2C1CCCC1 | C1=CCC2C(C1)C2c1nnns1 | 193.275 | 50.416 | 2.0028 | 4 | 0 | 24 | 38.67 |
OC1CC2=CSN=C2C2C=NN=C12 | OC1Cc2csnc2C2C=NN=C12 | false | CC1CC2CCCC2C2CCCC12 | C1=NN=C2CCc3csnc3C12 | 193.231 | 50.4928 | 0.5841 | 5 | 1 | 20 | 57.84 |
OC(C1CCOC1=O)C1=CSC=N1 | O=C1OCCC1C(O)c1cscn1 | false | CC1CCCC1C(C)C1CCCC1 | O=C1OCCC1Cc1cscn1 | 199.231 | 46.1398 | 0.7396 | 5 | 1 | 22 | 59.42 |
CC12C(CS1(=O)=O)C1CC3NC1C23 | CC12C(CS1(=O)=O)C1CC3NC1C32 | false | CC1(C)CC2C3CC4CC3C4C21C | O=S1(=O)CC2C3CC4NC3C4C21 | 199.275 | 47.9905 | -0.2202 | 3 | 1 | 26 | 46.17 |
CC1=CC(CC2CN3CC2C3)=CS1 | Cc1cc(CC2CN3CC2C3)cs1 | false | CC1CCC(CC2CC3CC2C3)C1 | c1cc(CC2CN3CC2C3)cs1 | 193.315 | 56.18 | 2.16062 | 2 | 0 | 28 | 3.24 |
C=C1C=NC(=N)C2=C(SC=C12)C=O | C=C1C=NC(=N)c2c1csc2C=O | false | CCC1CCC2C(C)CCC(C)C12 | C=C1C=NC(=N)c2cscc21 | 190.227 | 54.0612 | 1.98357 | 3 | 1 | 19 | 53.28 |
CCNCC(CO)S(=O)(=O)C#CC | CC#CS(=O)(=O)C(CO)CNCC | false | CCCCC(CC)C(C)(C)CCC | 205.279 | 51.7873 | -0.6476 | 4 | 2 | 28 | 66.4 | |
CC1CCN(CC(CO)N1)C(N)=S | CC1CCN(C(N)=S)CC(CO)N1 | false | CCC1CC(C)CCC(C(C)C)C1 | C1CNCCNC1 | 203.311 | 56.4469 | -0.7253 | 3 | 3 | 30 | 61.52 |
CCC1=CN2C(CO)CCN=C2S1 | CCC1=CN2C(=NCCC2CO)S1 | false | CCC1CC2CCCC(CC)C2C1 | C1=CN2CCCN=C2S1 | 198.291 | 55.5968 | 1.4072 | 4 | 1 | 27 | 35.83 |
N=C1SNC(=C1)C1OC2=CSN=C12 | N=c1cc(C2Oc3csnc32)[nH]s1 | false | CC1CCC(C2CC3CCCC32)C1 | N=c1cc(C2Oc3csnc32)[nH]s1 | 211.271 | 49.1094 | 1.49397 | 5 | 2 | 18 | 61.76 |
CNCC(C)C=CC1=CC(C)=NS1 | CNCC(C)C=Cc1cc(C)ns1 | false | CCCC(C)CCC1CCC(C)C1 | c1cnsc1 | 196.319 | 58.9757 | 2.32022 | 3 | 1 | 29 | 24.92 |
NC1CC1C1(COC=C1)S(O)(=O)=O | NC1CC1C1(S(=O)(=O)O)C=COC1 | false | CC1CC1C1(C(C)(C)C)CCCC1 | C1=CC(C2CC2)CO1 | 205.235 | 45.454 | -0.4959 | 4 | 2 | 24 | 89.62 |
CC(O)C(=C)C(NN=C)S(O)(=O)=O | C=NNC(C(=C)C(C)O)S(=O)(=O)O | false | CCCC(C(C)C(C)C)C(C)(C)C | 208.239 | 48.8421 | -0.6575 | 5 | 3 | 25 | 98.99 | |
OC1COC2=C1NC(=S)N(O)C2=C | C=C1C2=C(NC(=S)N1O)C(O)CO2 | false | CC1CC2C(C)CCC2C(C)C1C | C=C1NC(=S)NC2=C1OCC2 | 200.219 | 47.484 | -0.3179 | 4 | 3 | 21 | 64.96 |
CCC1NNC(=S)NC2CC2C1O | CCC1NNC(=S)NC2CC2C1O | true | CCC1CCC(C)CC2CC2C1C | S=C1NNCCC2CC2N1 | 201.295 | 53.9859 | -0.5033 | 3 | 4 | 28 | 56.32 |
CC(=O)C1CC2CC(C2)S(=O)(=O)N1 | CC(=O)C1CC2CC(C2)S(=O)(=O)N1 | true | CC(C)C1CC2CC(C2)C(C)(C)C1 | O=S1(=O)NCCC2CC1C2 | 203.263 | 47.6535 | 0.0457 | 3 | 1 | 26 | 63.24 |
OC1(CC2OC=CC1S2(=O)=O)C#C | C#CC1(O)CC2OC=CC1S2(=O)=O | false | CCC1(C)CC2CCCC1C2(C)C | O=S1(=O)C2C=COC1CC2 | 200.215 | 45.1206 | -0.5922 | 4 | 1 | 21 | 63.6 |
NC1CC2COC=C2C2=C1C=NS2 | NC1CC2COC=C2c2sncc21 | false | CC1CC2CCCC2C2CCCC12 | C1=C2c3sncc3CCC2CO1 | 194.259 | 51.0784 | 1.5339 | 4 | 1 | 23 | 48.14 |
CCOC(CO)C1(C)CS(=O)(=O)O1 | CCOC(CO)C1(C)CS(=O)(=O)O1 | true | CCCC(CC)C1(C)CC(C)(C)C1 | O=S1(=O)CCO1 | 210.251 | 45.7766 | -0.4975 | 5 | 1 | 27 | 72.83 |
CC=C(C)CC(N)C1=NN=C(C)S1 | CC=C(C)CC(N)c1nnc(C)s1 | false | CCC(C)CC(C)C1CCC(C)C1 | c1nncs1 | 197.307 | 55.6224 | 2.20262 | 4 | 1 | 28 | 51.8 |
CN=CNN(C)C1C(C)CS1(=O)=O | CN=CNN(C)C1C(C)CS1(=O)=O | true | CCCCC(C)C1C(C)CC1(C)C | O=S1(=O)CCC1 | 205.283 | 52.0535 | -0.5285 | 4 | 1 | 28 | 61.77 |
NC1(C=C)C=C(C=C)C2=C1SN=N2 | C=CC1=CC(N)(C=C)c2snnc21 | false | CCC1CC(C)(CC)C2CCCC12 | C1=Cc2nnsc2C1 | 191.259 | 54.1454 | 1.4611 | 4 | 1 | 22 | 51.8 |
NC(=S)N(C(=N)C#C)C1=CON=C1 | C#CC(=N)N(C(N)=S)c1cnoc1 | false | CCC(C)C(C(C)C)C1CCCC1 | c1cnoc1 | 194.219 | 52.3271 | 0.33507 | 4 | 2 | 19 | 79.14 |
CC1(CCOC2CNC12)S(C)(=O)=O | CC1(S(C)(=O)=O)CCOC2CNC21 | false | CC(C)(C)C1(C)CCCC2CCC21 | C1COC2CNC2C1 | 205.279 | 49.3965 | -0.4496 | 4 | 1 | 28 | 55.4 |
CS(=O)(=O)NC1=NC(CO)C=CC1 | CS(=O)(=O)NC1=NC(CO)C=CC1 | true | CCC1CCCC(CC(C)(C)C)C1 | C1=CCN=CC1 | 204.251 | 50.0453 | -0.7451 | 4 | 2 | 25 | 78.76 |
C=CN(CCC1CN1)S(=O)(=O)C=O | C=CN(CCC1CN1)S(=O)(=O)C=O | true | CCC(CCC1CC1)C(C)(C)CC | C1CN1 | 204.251 | 48.981 | -0.6862 | 4 | 1 | 25 | 76.39 |
CN1CCC1C1CNN(C)C(=S)N1 | CN1NCC(C2CCN2C)NC1=S | false | CC1CCC(C2CCC2C)CC1C | S=C1NNCC(C2CCN2)N1 | 200.311 | 56.3224 | -0.6164 | 3 | 2 | 29 | 30.54 |
C=CC1(CCC1)C=CC1=CN=CS1 | C=CC1(C=Cc2cncs2)CCC1 | false | CCC1(CCC2CCCC2)CCC1 | C(=CC1CCC1)c1cncs1 | 191.299 | 57.629 | 3.5126 | 2 | 0 | 26 | 12.89 |
NC1=C2C(NC3CC3S2(=O)=O)=NN1 | Nc1[nH]nc2c1S(=O)(=O)C1CC1N2 | false | CC1CCC2CC3CC3C(C)(C)C12 | O=S1(=O)c2c[nH]nc2NC2CC21 | 200.223 | 46.0016 | -0.668 | 5 | 3 | 21 | 100.87 |
CC12C=CS(=O)(=O)CCC1C2C#C | C#CC1C2CCS(=O)(=O)C=CC12C | false | CCC1C2CCC(C)(C)CCC12C | O=S1(=O)C=CC2CC2CC1 | 196.271 | 51.4638 | 1.2041 | 2 | 0 | 25 | 34.14 |
C1CCC2=C(CC3OC3C1)C=NS2 | c1nsc2c1CC1OC1CCCC2 | false | C1CCC2CC2CC2CCCC2C1 | c1nsc2c1CC1OC1CCCC2 | 195.287 | 52.034 | 2.1794 | 3 | 0 | 26 | 25.42 |
NC1=CSC(CC#CC(=N)NO)=N1 | N=C(C#CCc1nc(N)cs1)NO | false | CCC(C)CCCC1CCC(C)C1 | c1cscn1 | 196.235 | 50.6553 | 0.22727 | 5 | 4 | 21 | 95.02 |
C=CC(C=O)=C1C=CS(=O)(=O)N=C1 | C=CC(C=O)=C1C=CS(=O)(=O)N=C1 | true | CCC(CC)C1CCC(C)(C)CC1 | C=C1C=CS(=O)(=O)N=C1 | 197.215 | 49.8388 | 0.5958 | 3 | 0 | 20 | 63.57 |
CC1C2CC(NC(=S)NCC2)C1=O | CC1C(=O)C2CC1CCNC(=S)N2 | false | CC1CCCC2CC(C1)C(C)C2C | O=C1CC2CCNC(=S)NC1C2 | 198.291 | 54.4194 | 0.4479 | 2 | 2 | 27 | 41.13 |
CC1(C)CC(=O)C(=C)C2=C1SC=N2 | C=C1C(=O)CC(C)(C)c2scnc21 | false | CC1CC(C)(C)C2CCCC2C1C | C=C1C(=O)CCc2scnc21 | 193.271 | 53.798 | 2.4067 | 3 | 0 | 24 | 29.96 |
CCC1OCOC1C1=CC(Cl)=CS1 | CCC1OCOC1c1cc(Cl)cs1 | false | CCC1CCCC1C1CCC(C)C1 | c1csc(C2COCO2)c1 | 218.705 | 53.186 | 3.2255 | 3 | 0 | 24 | 18.46 |
CCC=C(C)C1CCCN1C(N)=S | CCC=C(C)C1CCCN1C(N)=S | true | CCCC(C)C1CCCC1C(C)C | C1CCNC1 | 198.335 | 60.5614 | 2.0507 | 1 | 1 | 31 | 29.26 |
NN=CC1OCC2=C(O)SC(O)=C12 | NN=CC1OCc2c(O)sc(O)c21 | false | CCCC1CCC2C(C)CC(C)C12 | c1scc2c1COC2 | 200.219 | 47.858 | 0.6751 | 6 | 3 | 21 | 88.07 |
CC(OC1=CN=CC=C1Cl)C1CN1 | CC(Oc1cnccc1Cl)C1CN1 | false | CC(CC1CCCCC1C)C1CC1 | c1cncc(OCC2CN2)c1 | 198.653 | 51.1277 | 1.4741 | 3 | 1 | 24 | 44.06 |
CC(C)(OC1=CCOC1)S(O)(=O)=O | CC(C)(OC1=CCOC1)S(=O)(=O)O | false | CC(C)(C)C(C)(C)CC1CCCC1 | C1=CCOC1 | 208.235 | 45.6146 | 0.541 | 4 | 1 | 25 | 72.83 |
C=C1C2CCOC(C1=C)S(=O)(=O)N2 | C=C1C(=C)C2OCCC1NS2(=O)=O | false | CC1C2CCCC(C1C)C(C)(C)C2 | C=C1C(=C)C2OCCC1NS2(=O)=O | 201.247 | 48.4805 | 0.1468 | 3 | 1 | 24 | 55.4 |
NC1=C2C=CC(O)C(=C)C2=C(O)S1 | C=C1c2c(O)sc(N)c2C=CC1O | false | CC1CCC2C(C)CC(C)C2C1C | C=C1CC=Cc2cscc21 | 195.243 | 54.471 | 1.4368 | 4 | 3 | 22 | 66.48 |
CC#CC1=CSC(=N1)C1(C)CCO1 | CC#Cc1csc(C2(C)CCO2)n1 | false | CCCC1CCC(C2(C)CCC2)C1 | c1csc(C2CCO2)n1 | 193.271 | 52.587 | 2.15 | 3 | 0 | 24 | 22.12 |
CN=C1CNS(=O)(=O)C(N1)=CCN | CN=C1CNS(=O)(=O)C(=CCN)N1 | false | CCCC1CC(CC)CCC1(C)C | C=C1NC(=N)CNS1(=O)=O | 204.255 | 50.5546 | -1.6626 | 4 | 3 | 25 | 96.58 |
NC1=NC=C(S1)C1(CO)CN1C=N | N=CN1CC1(CO)c1cnc(N)s1 | false | CCC1CC1(CC)C1CCC(C)C1 | c1ncc(C2CN2)s1 | 198.251 | 50.7799 | -0.16443 | 5 | 3 | 23 | 86 |
CC12NC1CCOS(=O)(=O)NC2=O | CC12NC1CCOS(=O)(=O)NC2=O | true | CC1CC(C)(C)CCCC2CC12C | O=C1NS(=O)(=O)OCCC2NC12 | 206.223 | 42.9602 | -1.5018 | 5 | 2 | 23 | 94.41 |
C=COC1C(CS1(=O)=O)ONC=N | C=COC1C(ONC=N)CS1(=O)=O | false | CCCCC1CC(C)(C)C1CCC | O=S1(=O)CCC1 | 206.223 | 45.6492 | -0.60213 | 5 | 2 | 23 | 88.48 |
CC#CC1CN2SC(=O)NC2=NN1 | CC#CC1CN2SC(=O)NC2=NN1 | true | CCCC1CCC2CC(C)CC2C1 | O=C1NC2=NNCCN2S1 | 196.235 | 50.6374 | -0.0741 | 5 | 2 | 21 | 56.73 |
CC1=NSC2=C1N(O)C1=C2N=CO1 | Cc1nsc2c3ncoc3n(O)c12 | false | CC1CCC2C3CCCC3C(C)C12 | c1nc2c([nH]c3cnsc32)o1 | 195.203 | 47.0985 | 1.78472 | 6 | 1 | 18 | 64.08 |
NC(=O)C(C1CC1)C1CS(=O)(=O)N1 | NC(=O)C(C1CC1)C1CS(=O)(=O)N1 | true | CC(C)C(C1CC1)C1CC(C)(C)C1 | O=S1(=O)CC(CC2CC2)N1 | 204.251 | 46.1189 | -1.2005 | 3 | 2 | 25 | 89.26 |
COCC=C(CON=C)NC(N)=S | C=NOCC(=CCOC)NC(N)=S | false | CCCCC(CCCC)CC(C)C | 203.267 | 55.3811 | -0.0179 | 4 | 2 | 26 | 68.87 | |
ClC1=C2CNC=C3C=NNC(=C1)N23 | Clc1cc2n3c1CNC=C3C=NN2 | false | CC1CC2CCCC3CCCC1C32 | C1=NNc2ccc3n2C1=CNC3 | 194.625 | 52.6694 | 1.4544 | 4 | 2 | 20 | 41.35 |
COC1=C2NN=NC(=O)C2=C(C)S1 | COc1sc(C)c2c(=O)nn[nH]c12 | false | CCC1CC(C)C2C(C)CCCC12 | O=c1nn[nH]c2cscc12 | 197.219 | 49.3247 | 0.69662 | 5 | 1 | 20 | 67.87 |
CON=CC(C)(NC(N)=S)C1CO1 | CON=CC(C)(NC(N)=S)C1CO1 | true | CCCCC(C)(CC(C)C)C1CC1 | C1CO1 | 203.267 | 53.5671 | -0.3907 | 4 | 2 | 26 | 72.17 |
OC1COCCNCS(=O)(=O)C=C1 | O=S1(=O)C=CC(O)COCCNC1 | false | CC1CCCCCCC(C)(C)CC1 | O=S1(=O)C=CCCOCCNC1 | 207.251 | 47.7553 | -1.1469 | 5 | 2 | 26 | 75.63 |
CCC(=C)CC(C)NNS(C)(=O)=O | C=C(CC)CC(C)NNS(C)(=O)=O | false | CCC(C)CC(C)CCC(C)(C)C | 206.311 | 54.6252 | 0.785 | 3 | 2 | 31 | 58.2 | |
C=CC1=NCC2=CN=C(S2)C=NN1 | C=CC1=NCc2cnc(s2)C=NN1 | false | CCC1CCCC2CCC(CC1)C2 | C1=NCc2cnc(s2)C=NN1 | 192.247 | 54.1797 | 1.1647 | 5 | 1 | 21 | 49.64 |
CN1SC(=O)C2=C1C=CC2CCN | Cn1sc(=O)c2c1C=CC2CCN | false | CCCC1CCC2C(C)CC(C)C12 | O=c1s[nH]c2c1CC=C2 | 196.275 | 55.0064 | 0.906 | 4 | 1 | 25 | 48.02 |
CC=C(CS(O)(=O)=O)C1CN(C)C1 | CC=C(CS(=O)(=O)O)C1CN(C)C1 | false | CCC(CC(C)(C)C)C1CC(C)C1 | C1CNC1 | 205.279 | 51.1596 | 0.3821 | 3 | 1 | 28 | 57.61 |
NC1=NSN=C1C(=O)C1CC1C=C | C=CC1CC1C(=O)c1nsnc1N | false | CCC1CC1C(C)C1CCCC1C | O=C(c1cnsn1)C1CC1 | 195.247 | 50.4459 | 1.1251 | 5 | 1 | 22 | 68.87 |
C=CC1=COC(C1=C)C1=CN=CS1 | C=CC1=COC(c2cncs2)C1=C | false | CCC1CCC(C2CCCC2)C1C | C=C1C=COC1c1cncs1 | 191.255 | 53.36 | 2.8405 | 3 | 0 | 22 | 22.12 |
CCS(=O)(=O)C1CCC2OCC1O2 | CCS(=O)(=O)C1CCC2OCC1O2 | true | CCC(C)(C)C1CCC2CCC1C2 | C1CC2COC(C1)O2 | 206.263 | 47.0958 | 0.325 | 4 | 0 | 27 | 52.6 |
CCC(ON=C)C(=C)NC(=S)NN | C=NOC(CC)C(=C)NC(=S)NN | false | CCCC(CC)C(C)CC(C)CC | 202.283 | 56.9098 | 0.2487 | 4 | 3 | 27 | 71.67 | |
CNC1=C(OC(=C)C=C)SC(C)=N1 | C=CC(=C)Oc1sc(C)nc1NC | false | CCC(C)CC1CC(C)CC1CC | c1cscn1 | 196.275 | 56.3627 | 2.57172 | 4 | 1 | 25 | 34.15 |
OCC1(CNC1)C=CC1=NSN=N1 | OCC1(C=Cc2nnsn2)CNC1 | false | CCC1(CCC2CCCC2)CCC1 | C(=CC1CNC1)c1nnsn1 | 198.251 | 49.1265 | -0.4718 | 6 | 2 | 23 | 70.93 |
CN1N=CC=C(CN(O)C1=S)C=O | CN1N=CC=C(C=O)CN(O)C1=S | false | CCC1CCCC(C)C(C)C(C)C1 | S=C1NCC=CC=NN1 | 199.235 | 51.4925 | 0.019 | 4 | 1 | 22 | 56.14 |
O=S1(=O)NCC2NC2(C#N)C1C#N | N#CC1C2(C#N)NC2CNS1(=O)=O | false | CCC1C(C)(C)CCC2CC21CC | O=S1(=O)CC2NC2CN1 | 198.207 | 41.5912 | -1.95424 | 5 | 2 | 19 | 115.69 |
CCC(C)OC=CS(=O)(=O)OC=C | C=COS(=O)(=O)C=COC(C)CC | false | CCCC(C)(C)CCCC(C)CC | 206.263 | 50.1798 | 1.7626 | 4 | 0 | 27 | 52.6 | |
CC(C)(C)ON=CC1CN1C(N)=S | CC(C)(C)ON=CC1CN1C(N)=S | true | CC(C)C1CC1CCCC(C)(C)C | C1CN1 | 201.295 | 56.6094 | 0.7151 | 3 | 1 | 28 | 50.62 |
CC12CC1C(N)C=C2C1=NN=NS1 | CC12CC1C(N)C=C2c1nnns1 | false | CC1CC(C2CCCC2)C2(C)CC12 | C1=C(c2nnns2)C2CC2C1 | 194.263 | 49.8704 | 0.6836 | 5 | 1 | 23 | 64.69 |
COC1=CC=NNC(=S)NCC1C | COC1=CC=NNC(=S)NCC1C | true | CCC1CCCCC(C)CCC1C | S=C1NCCC=CC=NN1 | 199.279 | 56.4844 | 0.6163 | 3 | 2 | 26 | 45.65 |
NN1CC(N=C1)C1=C(O)C(Cl)=CO1 | NN1C=NC(c2occ(Cl)c2O)C1 | false | CC1CCC(C2CCC(C)C2C)C1 | C1=NC(c2ccco2)CN1 | 201.613 | 47.5092 | 0.8973 | 5 | 2 | 21 | 74.99 |
O=C1CC(C1)N1C2CC2OS1(=O)=O | O=C1CC(N2C3CC3OS2(=O)=O)C1 | false | CC1CC(C2C3CC3CC2(C)C)C1 | O=C1CC(N2C3CC3OS2(=O)=O)C1 | 203.219 | 42.0658 | -0.5642 | 4 | 0 | 22 | 63.68 |
NN=CC1CC=C2NS(=O)(=O)C=C12 | NN=CC1CC=C2NS(=O)(=O)C=C21 | false | CCCC1CCC2CC(C)(C)CC12 | O=S1(=O)C=C2CCC=C2N1 | 199.235 | 49.0079 | -0.3484 | 4 | 2 | 22 | 84.55 |
OC1CCOC2=C1S(=O)(=O)N1CC21 | O=S1(=O)C2=C(OCCC2O)C2CN21 | false | CC1CCCC2C3CC3C(C)(C)C12 | O=S1(=O)C2=C(OCCC2)C2CN21 | 203.219 | 43.0156 | -0.9932 | 4 | 1 | 22 | 66.61 |
CC(C)=CCC1=C(N)SC(O)=C1O | CC(C)=CCc1c(N)sc(O)c1O | false | CC(C)CCC1C(C)CC(C)C1C | c1ccsc1 | 199.275 | 55.196 | 2.2502 | 4 | 3 | 26 | 66.48 |
OC1C(OC=C)=CC2=C1C=C(O)S2 | C=COC1=Cc2sc(O)cc2C1O | false | CCCC1CC2CC(C)CC2C1C | C1=Cc2sccc2C1 | 196.227 | 50.2026 | 2.0017 | 4 | 2 | 21 | 49.69 |
CNC(=N)C1=C(SC=N1)C(O)C=C | C=CC(O)c1scnc1C(=N)NC | false | CCC(C)C1CCCC1C(C)CC | c1cscn1 | 197.263 | 53.1592 | 0.90727 | 4 | 3 | 24 | 69 |
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