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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=C1CC2CC(OC3CC23)S1(=O)=O | O=C1CC2CC(OC3CC23)S1(=O)=O | true | CC1CC2CC(CC3CC32)C1(C)C | O=C1CC2CC(OC3CC23)S1(=O)=O | 202.231 | 43.4188 | 0.0826 | 4 | 0 | 23 | 60.44 |
CC1CC2(CN2NC(=S)NO1)C=C | C=CC12CC(C)ONC(=S)NN1C2 | false | CCC12CC(C)CCC(C)CC1C2 | S=C1NOCCC2CN2N1 | 199.279 | 53.6674 | 0.3297 | 3 | 2 | 26 | 36.3 |
NS(=O)(=O)C1C=C(C=O)C2OCC12 | NS(=O)(=O)C1C=C(C=O)C2OCC21 | false | CCC1CC(C(C)(C)C)C2CCC12 | C1=CC2OCC2C1 | 203.219 | 44.2722 | -1.2026 | 4 | 1 | 22 | 86.46 |
CNC1C=C2CCC=NN2S1(=O)=O | CNC1C=C2CCC=NN2S1(=O)=O | true | CCC1CC2CCCCC2C1(C)C | O=S1(=O)CC=C2CCC=NN21 | 201.251 | 49.4155 | -0.1592 | 4 | 1 | 24 | 61.77 |
CN1CC(=CNC=O)N(C)C(=S)N1 | CN1CC(=CNC=O)N(C)C(=S)N1 | true | CCCCC1CC(C)CC(C)C1C | C=C1CNNC(=S)N1 | 200.267 | 53.4094 | -0.7595 | 3 | 2 | 25 | 47.61 |
CC1COS(=O)(=O)CC=CC1(C)C | CC1COS(=O)(=O)CC=CC1(C)C | true | CC1CCC(C)(C)CCCC1(C)C | O=S1(=O)CC=CCCCO1 | 204.291 | 51.8238 | 1.5649 | 3 | 0 | 29 | 43.37 |
CN=C1N=CS(=O)(=O)C(=O)OC1=C | C=C1OC(=O)S(=O)(=O)C=NC1=NC | false | CCC1CCC(C)(C)C(C)CC1C | C=C1OC(=O)S(=O)(=O)C=NC1=N | 202.191 | 46.3918 | 0.1217 | 5 | 0 | 19 | 85.16 |
COC1=C(C=NS1)C(=O)CC(C)=C | C=C(C)CC(=O)c1cnsc1OC | false | CCC1CCCC1C(C)CC(C)C | c1cnsc1 | 197.259 | 52.4275 | 2.3006 | 4 | 0 | 24 | 39.19 |
CC=NN=CC1=C(C)S(=O)(=O)OC1 | CC=NN=CC1=C(C)S(=O)(=O)OC1 | true | CCCCCC1CCC(C)(C)C1C | O=S1(=O)C=CCO1 | 202.235 | 50.2298 | 0.6969 | 5 | 0 | 23 | 68.09 |
COC=NN=C1NSC(=N1)C#CC | CC#Cc1nc(=NN=COC)[nH]s1 | false | CCCCCC1CCC(CCC)C1 | N=c1ncs[nH]1 | 196.235 | 50.0807 | 0.333 | 5 | 1 | 21 | 62.63 |
O=CC1CC2NC2C2=C1SC(=O)N2 | O=CC1CC2NC2c2[nH]c(=O)sc21 | false | CCC1CC2CC2C2CC(C)CC12 | O=c1[nH]c2c(s1)CCC1NC21 | 196.231 | 48.0264 | 0.1355 | 4 | 2 | 21 | 71.87 |
CCCS(=O)(=O)NC1(CC1C)C=O | CCCS(=O)(=O)NC1(C=O)CC1C | false | CCCC(C)(C)CC1(CC)CC1C | C1CC1 | 205.279 | 49.7895 | 0.2933 | 3 | 1 | 28 | 63.24 |
CN1C=NOCS(=O)(=O)N1C(C)=O | CC(=O)N1N(C)C=NOCS1(=O)=O | false | CC(C)C1C(C)CCCCC1(C)C | O=S1(=O)CON=CNN1 | 207.211 | 43.6468 | -1.0575 | 6 | 0 | 22 | 79.28 |
CC1N(CC(C)=C1NC(N)=S)C=O | CC1=C(NC(N)=S)C(C)N(C=O)C1 | false | CCC1CC(C)C(CC(C)C)C1C | C1=CCNC1 | 199.279 | 54.8531 | -0.0459 | 2 | 2 | 26 | 58.36 |
CN=C1N(SC2=C1C(N)CO2)C=O | CN=c1c2c(sn1C=O)OCC2N | false | CCC1CC2CCC(C)C2C1CC | N=c1[nH]sc2c1CCO2 | 199.235 | 48.3679 | -0.4894 | 6 | 1 | 22 | 69.61 |
CC1CN(C(C=C)C2CN12)C(N)=S | C=CC1C2CN2C(C)CN1C(N)=S | false | CCC1C(C(C)C)CC(C)C2CC21 | C1CN2CC2CN1 | 197.307 | 57.4324 | 0.1729 | 2 | 1 | 28 | 32.27 |
CNCC12NC(=S)N(N)C1C2OC | CNCC12NC(=S)N(N)C1C2OC | true | CCCC12CC(C)C(C)C1C2CC | S=C1NC2CC2N1 | 202.283 | 53.0028 | -1.5944 | 4 | 3 | 27 | 62.55 |
OC1=C(Cl)C(NCCCC=C)=NN1 | C=CCCCNc1n[nH]c(O)c1Cl | false | CCCCCCC1CCC(C)C1C | c1cn[nH]c1 | 201.657 | 53.1832 | 2.1468 | 3 | 3 | 25 | 60.94 |
CC1CN2C=C3SC=C(O)C3=C2C1 | CC1Cc2c3c(O)csc3cn2C1 | false | CC1CC2CC3CCC(C)C3C2C1 | c1cc2c3n(cc2s1)CCC3 | 193.271 | 54.3478 | 2.6006 | 3 | 1 | 24 | 25.16 |
CC(OC1=NSC2=C1N=CN2)C#C | C#CC(C)Oc1nsc2[nH]cnc12 | false | CCC(C)CC1CCC2CCCC21 | c1nc2cnsc2[nH]1 | 193.231 | 50.6887 | 1.4199 | 4 | 1 | 20 | 50.8 |
C=C1CNN=CC2=C1CS(=O)(=O)N2 | C=C1CNN=CC2=C1CS(=O)(=O)N2 | true | CC1CCCCC2CC(C)(C)CC12 | C=C1CNN=CC2=C1CS(=O)(=O)N2 | 199.235 | 49.5832 | -0.6813 | 4 | 2 | 22 | 70.56 |
C=C(CC=O)NC(=S)NC(=C)C#C | C#CC(=C)NC(=S)NC(=C)CC=O | false | CCCC(C)CC(C)CC(C)CC | 194.259 | 56.6634 | 0.7001 | 2 | 2 | 23 | 41.13 | |
NC(=O)C#CC(=C)C1=CSC=C1O | C=C(C#CC(N)=O)c1cscc1O | false | CC(C)CCC(C)C1CCCC1C | c1ccsc1 | 193.227 | 51.9882 | 0.9556 | 3 | 2 | 20 | 63.32 |
O=CC1C2C3CC2S(=O)(=O)C1C=C3 | O=CC1C2C3C=CC1S(=O)(=O)C2C3 | false | CCC1C2C3CCC1C(C)(C)C2C3 | O=S1(=O)C2C=CC3CC1C3C2 | 198.243 | 46.7868 | 0.173 | 3 | 0 | 23 | 51.21 |
CN(CC#C)N=C1CS(=O)(=O)C=C1 | C#CCN(C)N=C1C=CS(=O)(=O)C1 | false | CCCC(C)CC1CCC(C)(C)C1 | N=C1C=CS(=O)(=O)C1 | 198.247 | 51.8248 | -0.1505 | 4 | 0 | 23 | 49.74 |
CS(=O)(=O)C12CC(O)C1C(=O)CO2 | CS(=O)(=O)C12CC(O)C1C(=O)CO2 | true | CC1CCC2(C(C)(C)C)CC(C)C12 | O=C1COC2CCC12 | 206.219 | 42.6476 | -1.2926 | 5 | 1 | 23 | 80.67 |
COC(C)C1=C(NCC#C)C=CS1 | C#CCNc1ccsc1C(C)OC | false | CCCCC1CCCC1C(C)CC | c1ccsc1 | 195.287 | 57.0657 | 2.5006 | 3 | 1 | 26 | 21.26 |
CC12C3OC=CCC13NC(=S)N2N | CC12C3OC=CCC31NC(=S)N2N | false | CC1CC23CCCCC2C3(C)C1C | S=C1NC2C3OC=CCC23N1 | 197.263 | 51.5261 | -0.1361 | 3 | 2 | 24 | 50.52 |
C1CC2(CNCC=C2)C2=C1C=CS2 | C1=CC2(CCc3ccsc32)CNC1 | false | C1CCC2(CC1)CCC1CCCC12 | C1=CC2(CCc3ccsc32)CNC1 | 191.299 | 56.3277 | 2.0915 | 2 | 1 | 26 | 12.03 |
OC1=CC2=C(CC=CCC2C#N)S1 | N#CC1CC=CCc2sc(O)cc21 | false | CCC1CCCCC2CC(C)CC12 | C1=CCc2sccc2CC1 | 191.255 | 51.7988 | 2.56328 | 3 | 1 | 22 | 44.02 |
CC(C1CC(N1)S(C)(=O)=O)N1CC1 | CC(C1CC(S(C)(=O)=O)N1)N1CC1 | false | CC(C1CC1)C1CC(C(C)(C)C)C1 | C1CC(CN2CC2)N1 | 204.295 | 51.2075 | -0.5769 | 4 | 1 | 29 | 49.18 |
C1CC2COC(C3=NSN=C3)=C2O1 | c1nsnc1C1=C2OCCC2CO1 | false | C1CCC(C2CCC3CCCC32)C1 | c1nsnc1C1=C2OCCC2CO1 | 196.231 | 46.84 | 1.2734 | 5 | 0 | 21 | 44.24 |
CCC(N)C=CCN(C)C(=S)NO | CCC(N)C=CCN(C)C(=S)NO | true | CCC(C)CCCC(C)C(C)CC | 203.311 | 57.5566 | 0.4754 | 3 | 3 | 30 | 61.52 | |
NN=C1C=CC2=C(NC=N1)SC=C2 | NN=C1C=Cc2ccsc2NC=N1 | false | CCC1CCCC2CCCC2CC1 | N=C1C=Cc2ccsc2NC=N1 | 192.247 | 57.0901 | 1.4873 | 4 | 2 | 21 | 62.77 |
OCC#CC1=CSC2=C1CCC2O | OCC#Cc1csc2c1CCC2O | false | CCCCC1CCC2C(C)CCC12 | c1cc2c(s1)CCC2 | 194.255 | 51.5636 | 1.0715 | 3 | 2 | 23 | 40.46 |
OCC1C23OC2CNC3=CS1(=O)=O | O=S1(=O)C=C2NCC3OC23C1CO | false | CCC1C(C)(C)CC2CCC3CC231 | O=S1(=O)C=C2NCC3OC23C1 | 203.219 | 43.4833 | -1.6421 | 5 | 2 | 22 | 78.93 |
CN=C1SN=C2N1NCC(=C)C2=C | C=C1CNn2c(nsc2=NC)C1=C | false | CCC1CCC2C(C)C(C)CCC12 | C=C1CNn2c(nsc2=N)C1=C | 194.263 | 53.9927 | 0.6016 | 5 | 1 | 23 | 42.21 |
C#CC1=C2N=C3OCON3C2=NS1 | C#Cc1snc2c1nc1n2OCO1 | false | CCC1CCC2C3CCCC3CC12 | c1snc2c1nc1n2OCO1 | 193.187 | 45.415 | 0.2526 | 6 | 0 | 16 | 49.17 |
CC(=C)CC1=C2SC=NN2C=C1O | C=C(C)Cc1c(O)cn2ncsc12 | false | CC(C)CC1C(C)CC2CCCC21 | c1cc2scnn2c1 | 194.259 | 53.2518 | 2.22 | 4 | 1 | 23 | 37.53 |
CC1=C(N)C(Cl)=CN1CC(=O)C#N | Cc1c(N)c(Cl)cn1CC(=O)C#N | false | CCC(C)CC1CC(C)C(C)C1C | c1cc[nH]c1 | 197.625 | 49.2114 | 1.1248 | 4 | 1 | 21 | 71.81 |
OC1=CSN=C1N1CC(=N)NC=C1 | N=C1CN(c2nscc2O)C=CN1 | false | CC1CCCC(C2CCCC2C)C1 | N=C1CN(c2ccsn2)C=CN1 | 196.235 | 51.1272 | 0.70677 | 5 | 3 | 21 | 72.24 |
CC(C)(NCCS(O)(=O)=O)C1CC1 | CC(C)(NCCS(=O)(=O)O)C1CC1 | false | CC(C)(C)CCCC(C)(C)C1CC1 | C1CC1 | 207.295 | 51.2213 | 0.6524 | 3 | 2 | 30 | 66.4 |
CCC(C)(C)C1(OCS1(=O)=O)C#C | C#CC1(C(C)(C)CC)OCS1(=O)=O | false | CCC(C)(C)C1(CC)CCC1(C)C | O=S1(=O)COC1 | 202.275 | 50.5078 | 1.1546 | 3 | 0 | 27 | 43.37 |
COC=CC1=NSC(N2CC2)=C1O | COC=Cc1nsc(N2CC2)c1O | false | CCCCC1CCC(C2CC2)C1C | c1cc(N2CC2)sn1 | 198.247 | 52.0348 | 1.2858 | 5 | 1 | 23 | 45.36 |
CC1(CN)C(CO)=CN(O)S1(=O)=O | CC1(CN)C(CO)=CN(O)S1(=O)=O | true | CCC1CC(C)C(C)(C)C1(C)CC | O=S1(=O)CC=CN1 | 208.239 | 45.1735 | -1.3854 | 5 | 3 | 25 | 103.86 |
NC1CC11N2C(=O)SC=C2OC1=C | C=C1Oc2csc(=O)n2C12CC2N | false | CC1CCC2CC(C)C3(CC3C)C12 | C=C1Oc2csc(=O)n2C12CC2 | 196.231 | 48.9134 | 0.2422 | 5 | 1 | 21 | 57.25 |
CC1=CC(O)=CC2=C(SN=C12)C#N | Cc1cc(O)cc2c(C#N)snc12 | false | CCC1CCC2C(C)CC(C)CC12 | c1ccc2nscc2c1 | 190.227 | 50.7368 | 2.182 | 4 | 1 | 19 | 56.91 |
CC1=COC=CCN(CC1)C(N)=S | CC1=COC=CCN(C(N)=S)CC1 | false | CC1CCCCCC(C(C)C)CC1 | C1=COC=CCNCC1 | 198.291 | 56.9574 | 1.3698 | 2 | 1 | 27 | 38.49 |
C=C(C(=O)C#CC#N)C1=NN=CS1 | C=C(C(=O)C#CC#N)c1nncs1 | false | CCCCC(C)C(C)C1CCCC1 | c1nncs1 | 189.199 | 47.339 | 0.64738 | 5 | 0 | 16 | 66.64 |
ClC1=CSC2=C1C1(NCC1O2)C=C | C=CC12NCC1Oc1scc(Cl)c12 | false | CCC12CCC1CC1CCC(C)C12 | c1cc2c(s1)OC1CNC21 | 213.689 | 53.6227 | 2.147 | 3 | 1 | 21 | 21.26 |
CCC1=C(CC(C)=CC)C(N)=NS1 | CC=C(C)Cc1c(N)nsc1CC | false | CCC(C)CC1C(C)CCC1CC | c1cnsc1 | 196.319 | 59.0394 | 2.7964 | 3 | 1 | 29 | 38.91 |
NC(=S)N1OC2C3CCC2C1C=C3 | NC(=S)N1OC2C3C=CC1C2CC3 | false | CC(C)C1CC2C3CCC1C2CC3 | C1=CC2NOC3C1CCC23 | 196.275 | 52.6394 | 0.8104 | 2 | 1 | 25 | 38.49 |
CC1=C2C3C4CC(C4)N3CC2=NS1 | Cc1snc2c1C1C3CC(C3)N1C2 | false | CC1CCC2CC3C4CC(C4)C3C12 | c1snc2c1C1C3CC(C3)N1C2 | 192.287 | 51.647 | 2.10042 | 3 | 0 | 25 | 16.13 |
NC1=CC(Cl)=CC(=C1)C(=C)CCO | C=C(CCO)c1cc(N)cc(Cl)c1 | false | CCCC(C)C1CC(C)CC(C)C1 | c1ccccc1 | 197.665 | 56.6012 | 2.3178 | 2 | 2 | 25 | 46.25 |
C1OC2C=CC1C1=C(C=CS1)C=C2 | C1=CC2C=CC(CO2)c2sccc21 | false | C1CC2CCC3CCC(CC3)C2C1 | C1=CC2C=CC(CO2)c2sccc21 | 190.267 | 54.974 | 2.8135 | 2 | 0 | 23 | 9.23 |
CN1SC(=O)C2=C1N(CCC2)C=O | Cn1sc(=O)c2c1N(C=O)CCC2 | false | CCC1CCCC2C(C)CC(C)C12 | O=c1s[nH]c2c1CCCN2 | 198.247 | 51.291 | 0.3558 | 4 | 0 | 23 | 42.31 |
CN1C2C(N)C2(O)C(C#C)S1(=O)=O | C#CC1C2(O)C(N)C2N(C)S1(=O)=O | false | CCC1C(C)(C)C(C)C2C(C)C21C | O=S1(=O)CC2CC2N1 | 202.235 | 46.017 | -2.296 | 4 | 2 | 23 | 83.63 |
CN1C2C(CC3CC23C#C)NC1=S | C#CC12CC1CC1NC(=S)N(C)C12 | false | CCC12CC1CC1CC(C)C(C)C12 | S=C1NC2CC3CC3C2N1 | 192.287 | 55.0627 | 0.5867 | 1 | 1 | 25 | 15.27 |
CC(O)C1(CS(=O)(=O)N1)C1CN1C | CC(O)C1(C2CN2C)CS(=O)(=O)N1 | false | CC1CC1C1(C(C)C)CC(C)(C)C1 | O=S1(=O)CC(C2CN2)N1 | 206.267 | 47.7523 | -1.647 | 4 | 2 | 27 | 69.41 |
CCC12CC1(C)NC(=S)NC2=NO | CCC12CC1(C)NC(=S)NC2=NO | true | CCC1CC(C)CC2(C)CC12CC | N=C1NC(=S)NC2CC12 | 199.279 | 53.8369 | 0.8106 | 3 | 3 | 26 | 56.65 |
CN(C)NS(=O)(=O)CC(=O)C=CN | CN(C)NS(=O)(=O)CC(=O)C=CN | true | CCCC(C)CC(C)(C)CC(C)C | 207.255 | 48.9439 | -1.5761 | 5 | 2 | 26 | 92.5 | |
COC1CC2(C1)CC=NNS2(=O)=O | COC1CC2(CC=NNS2(=O)=O)C1 | false | CCC1CC2(CCCCC2(C)C)C1 | O=S1(=O)NN=CCC12CCC2 | 204.251 | 47.9265 | -0.1571 | 4 | 1 | 25 | 67.76 |
CC1NC(C2NC12C)C1=NSC=N1 | CC1NC(c2ncsn2)C2NC12C | false | CC1CC(C2CCCC2)C2CC12C | c1nc(C2NCC3NC32)ns1 | 196.279 | 50.5764 | 0.3014 | 5 | 2 | 25 | 59.75 |
CC(C=C)C1CNNC(=S)N(O)C1 | C=CC(C)C1CNNC(=S)N(O)C1 | false | CCC(C)C1CCCC(C)C(C)C1 | S=C1NCCCNN1 | 201.295 | 55.0799 | 0.5086 | 3 | 3 | 28 | 47.53 |
CC(N)C1=CC2=C(S1)C1CC2(C)C1 | CC(N)c1cc2c(s1)C1CC2(C)C1 | false | CC(C)C1CC2C3CC(C)(C3)C2C1 | c1cc2c(s1)C1CC2C1 | 193.315 | 56.2484 | 2.9165 | 2 | 1 | 28 | 26.02 |
CC(C)C1C2NC2C2=C1NSC2=N | CC(C)C1c2[nH]sc(=N)c2C2NC21 | false | CC(C)C1C2CC2C2C(C)CCC12 | N=c1s[nH]c2c1C1NC1C2 | 195.291 | 51.7681 | 1.32177 | 3 | 3 | 26 | 61.58 |
COCC1CC(N)CON1C(N)=S | COCC1CC(N)CON1C(N)=S | true | CCCC1CC(C)CCC1C(C)C | C1CCONC1 | 205.283 | 52.8328 | -0.7904 | 4 | 2 | 28 | 73.74 |
CC=CC(N)C(=O)OC1=CSN=C1 | CC=CC(N)C(=O)Oc1cnsc1 | false | CCCC(C)C(C)CC1CCCC1 | c1cnsc1 | 198.247 | 50.5384 | 0.9519 | 5 | 1 | 23 | 65.21 |
CC1CC2C(=N)NCC12NC(N)=S | CC1CC2C(=N)NCC12NC(N)=S | true | CC(C)CC12CCC(C)C1CC2C | N=C1NCC2CCC12 | 198.295 | 55.6525 | -0.20513 | 2 | 4 | 27 | 73.93 |
CC1C2NCC=COS(=O)(=O)C12O | CC1C2NCC=COS(=O)(=O)C12O | true | CC1C2CCCCCC(C)(C)C12C | O=S1(=O)OC=CCNC2CC21 | 205.235 | 45.0493 | -0.8434 | 5 | 2 | 24 | 75.63 |
CC(N)C1CNC(=S)N1CCCN | CC(N)C1CNC(=S)N1CCCN | true | CCCCC1C(C)CCC1C(C)C | S=C1NCCN1 | 202.327 | 58.4155 | -0.7589 | 3 | 3 | 31 | 67.31 |
OC1=C2C=CNN2SC1=NCC#C | C#CCN=c1sn2[nH]ccc2c1O | false | CCCCC1CC2CCCC2C1C | N=c1cc2cc[nH]n2s1 | 193.231 | 50.5525 | 0.5684 | 4 | 2 | 20 | 52.79 |
N1C=NC2=C3C(=CS2)N=COC=C13 | C1=Nc2csc3c2C(=CO1)NC=N3 | false | C1CCC2CCC3CCCC(C1)C23 | C1=Nc2csc3c2C(=CO1)NC=N3 | 191.215 | 52.8207 | 1.9995 | 5 | 1 | 18 | 45.98 |
ON1SC2=CC1=NNCC=CC#C2 | ON1SC2=CC1=NNCC=CC#C2 | true | CC1CC2CCCCCCCC1C2 | C1#CC2=CC(=NNCC=C1)NS2 | 193.231 | 51.6532 | 0.6996 | 5 | 2 | 20 | 47.86 |
C=CC1CCOCC2=C(C1)SN=N2 | C=CC1CCOCc2nnsc2C1 | false | CCC1CCCCC2CCCC2C1 | C1CCc2snnc2COC1 | 196.275 | 51.573 | 1.8031 | 4 | 0 | 25 | 35.01 |
CC1CC(CCO)NC1S(O)(=O)=O | CC1CC(CCO)NC1S(=O)(=O)O | false | CCCC1CC(C)C(C(C)(C)C)C1 | C1CCNC1 | 209.267 | 47.7441 | -0.4193 | 4 | 3 | 28 | 86.63 |
NC1=CS(=O)(=O)CCC2NCC12O | NC1=CS(=O)(=O)CCC2NCC12O | true | CC1CC(C)(C)CCC2CCC12C | O=S1(=O)C=CC2CNC2CC1 | 204.251 | 47.4147 | -1.6921 | 5 | 3 | 25 | 92.42 |
O=S1(=O)NC=C(C#C)C1=NCC#C | C#CCN=C1C(C#C)=CNS1(=O)=O | false | CCCCC1C(CC)CCC1(C)C | N=C1C=CNS1(=O)=O | 194.215 | 50.1065 | -0.5318 | 3 | 1 | 19 | 58.53 |
COC(CCC1=CN=NS1)C1CO1 | COC(CCc1cnns1)C1CO1 | false | CCC(CCC1CCCC1)C1CC1 | c1nnsc1CCCC1CO1 | 200.263 | 48.767 | 0.8845 | 5 | 0 | 25 | 47.54 |
CCC12NC(=S)NN(C)C1(C)C2N | CCC12NC(=S)NN(C)C1(C)C2N | true | CCC12CC(C)CC(C)C1(C)C2C | S=C1NNC2CC2N1 | 200.311 | 56.0348 | -0.4407 | 3 | 3 | 29 | 53.32 |
CC(C=O)C1NC(C)C1S(O)(=O)=O | CC(C=O)C1NC(C)C1S(=O)(=O)O | false | CCC(C)C1CC(C)C1C(C)(C)C | C1CNC1 | 207.251 | 46.9503 | -0.5619 | 4 | 2 | 26 | 83.47 |
CCN1CCC2=C1C(Cl)=C1CCN21 | CCN1CCc2c1c(Cl)c1n2CC1 | false | CCC1CCC2C3CCC3C(C)C12 | c1c2c(n3c1CC3)CCN2 | 196.681 | 54.737 | 2.08 | 2 | 0 | 26 | 8.17 |
OC1=C(O)S(=O)(=O)C2=CNN=CN12 | O=S1(=O)C2=CNN=CN2C(O)=C1O | false | CC1C2CCCCC2C(C)(C)C1C | O=S1(=O)C=CN2C=NNC=C21 | 203.179 | 42.7531 | -0.6952 | 7 | 3 | 18 | 102.23 |
CCC1=COC2C(NS(N)(=O)=O)C12 | CCC1=COC2C(NS(N)(=O)=O)C12 | true | CCC1CCC2C(CC(C)(C)C)C12 | C1=CC2CC2O1 | 204.251 | 46.7679 | -0.5294 | 3 | 2 | 25 | 81.42 |
CCNC(=S)N1CCC2(CC2C)O1 | CCNC(=S)N1CCC2(CC2C)O1 | true | CCCC(C)C1CCC2(C1)CC2C | C1CC2(CC2)ON1 | 200.307 | 55.1947 | 1.2967 | 2 | 1 | 29 | 24.5 |
CC12C3CN1CC3(C)C(=O)S2(=O)=O | CC12CN3CC1C3(C)S(=O)(=O)C2=O | false | CC1C2(C)CC3CC2C3(C)C1(C)C | O=C1C2CN3CC2C3S1(=O)=O | 201.247 | 45.5018 | -0.3907 | 4 | 0 | 24 | 54.45 |
OC(C(=C)C1CN1)C1=COC(=O)S1 | C=C(C1CN1)C(O)c1coc(=O)s1 | false | CC1CCC(C(C)C(C)C2CC2)C1 | C=C(Cc1coc(=O)s1)C1CN1 | 199.231 | 48.7455 | 0.2627 | 5 | 2 | 22 | 72.38 |
CC1=C(Cl)C(SN1)=NC1CC=CC1 | Cc1[nH]sc(=NC2CC=CC2)c1Cl | false | CC1CCC(CC2CCCC2)C1C | C1=CCC(N=c2cc[nH]s2)C1 | 214.721 | 56.1417 | 2.65732 | 2 | 1 | 24 | 28.15 |
CCC1NN=CS(=O)(=O)OCC1C | CCC1NN=CS(=O)(=O)OCC1C | true | CCC1CCCC(C)(C)CCC1C | O=S1(=O)C=NNCCCO1 | 206.267 | 49.7425 | 0.294 | 5 | 1 | 27 | 67.76 |
CC1=CC(OCC#CCO)=C(C)S1 | Cc1cc(OCC#CCO)c(C)s1 | false | CCCCCCC1CC(C)CC1C | c1ccsc1 | 196.271 | 54.1498 | 1.73944 | 3 | 1 | 25 | 29.46 |
O=C1NNS(=O)(=O)C2=COCCN12 | O=C1NNS(=O)(=O)C2=COCCN12 | true | CC1CCC(C)(C)C2CCCCC12 | O=C1NNS(=O)(=O)C2=COCCN12 | 205.195 | 41.3282 | -1.3249 | 4 | 2 | 20 | 87.74 |
NC(=S)N1CCC2C(=C)C(=N)N=C12 | C=C1C(=N)N=C2C1CCN2C(N)=S | false | CC(C)C1CCC2C(C)C(C)CC12 | C=C1C(=N)N=C2NCCC12 | 194.263 | 55.9001 | 0.49747 | 2 | 2 | 23 | 65.47 |
CN(C(N)=S)S(=O)(=O)C(C)(N)C#C | C#CC(C)(N)S(=O)(=O)N(C)C(N)=S | false | CCC(C)(C)C(C)(C)C(C)C(C)C | 221.307 | 54.8936 | -1.2003 | 4 | 2 | 24 | 89.42 | |
O=CNC1=NCC(=O)CS(=O)(=O)C1 | O=CNC1=NCC(=O)CS(=O)(=O)C1 | true | CCCC1CCC(C)CC(C)(C)C1 | O=C1CN=CCS(=O)(=O)C1 | 204.207 | 45.1625 | -1.8716 | 5 | 1 | 21 | 92.67 |
CC1NC(=N)OC1C1=NC=C(N)S1 | CC1NC(=N)OC1c1ncc(N)s1 | false | CC1CCC(C2CC(C)CC2C)C1 | N=C1NCC(c2nccs2)O1 | 198.251 | 50.6768 | 0.70947 | 5 | 3 | 23 | 84.02 |
CCN(NC)C(=S)NC1CCC1=O | CCN(NC)C(=S)NC1CCC1=O | true | CCC(CC)C(C)CC1CCC1C | O=C1CCC1 | 201.295 | 55.2024 | 0.0487 | 3 | 2 | 28 | 44.37 |
CC12NCC(C1N)C1=C2SC(=O)N1 | CC12NCC(c3[nH]c(=O)sc31)C2N | false | CC1CC2C3CCC(C)(C3C)C2C1 | O=c1[nH]c2c(s1)C1CC2CN1 | 197.263 | 51.0108 | -0.3207 | 4 | 3 | 24 | 70.91 |
CC1C=CNS(=O)(=O)CCC2OC12 | CC1C=CNS(=O)(=O)CCC2OC12 | true | CC1CCCC(C)(C)CCC2CC12 | O=S1(=O)CCC2OC2CC=CN1 | 203.263 | 48.5045 | 0.2267 | 3 | 1 | 26 | 58.7 |
CC(O)C(OC1=CC(C)=NS1)C#N | Cc1cc(OC(C#N)C(C)O)sn1 | false | CCC(CC1CCC(C)C1)C(C)C | c1cnsc1 | 198.247 | 48.5608 | 1.1033 | 5 | 1 | 23 | 66.14 |
CN1C=C2NC(=O)SC2=C1CC=O | Cn1cc2[nH]c(=O)sc2c1CC=O | false | CCCC1C(C)CC2CC(C)CC21 | O=c1[nH]c2c[nH]cc2s1 | 196.231 | 51.1847 | 0.6695 | 4 | 1 | 21 | 54.86 |
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