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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1C=CC(Cl)=C1CC1(CC1)C#C | C#CC1(Cc2c(Cl)ccn2C)CC1 | false | CCC1(CC2C(C)CCC2C)CC1 | c1c[nH]c(CC2CC2)c1 | 193.677 | 54.627 | 2.6344 | 1 | 0 | 25 | 4.93 |
CN1NC2=C(CCS1(=O)=O)SC=C2 | CN1Nc2ccsc2CCS1(=O)=O | false | CC1CC2CCCC2CCC1(C)C | O=S1(=O)CCc2sccc2NN1 | 218.303 | 53.1955 | 0.8927 | 4 | 1 | 23 | 49.41 |
CN(C)CC1=NN(O)C(=N)C=C1Cl | CN(C)Cc1nn(O)c(=N)cc1Cl | false | CC(C)CC1CC(C)C(C)CC1C | N=c1cccn[nH]1 | 202.645 | 47.6672 | 0.31487 | 5 | 2 | 24 | 65.14 |
NCCC12CC(N)(C1)C1=C2C=CS1 | NCCC12CC(N)(C1)c1sccc12 | false | CCCC12CC(C)(C1)C1CCCC12 | c1cc2c(s1)C1CC2C1 | 194.303 | 54.7678 | 1.2961 | 3 | 2 | 27 | 52.04 |
CCC(N)CCOS(=O)(=O)CC#C | C#CCS(=O)(=O)OCCC(N)CC | false | CCCC(C)(C)CCCC(C)CC | 205.279 | 51.4552 | 0.0934 | 4 | 1 | 28 | 69.39 | |
N=C1CC2(CC(O2)S(=O)(=O)N1)C#N | N#CC12CC(=N)NS(=O)(=O)C(C1)O2 | false | CCC12CC(C)CC(C)(C)C(C1)C2 | N=C1CC2CC(O2)S(=O)(=O)N1 | 201.207 | 42.2332 | -0.70445 | 5 | 2 | 20 | 103.04 |
COCC(=C)CC1=C(N)SC=C1Cl | C=C(COC)Cc1c(Cl)csc1N | false | CCCC(C)CC1C(C)CCC1C | c1ccsc1 | 217.721 | 58.4614 | 2.7288 | 3 | 1 | 25 | 35.25 |
CC#CC1=C(Cl)C(=CN1)N(N)C=N | CC#Cc1[nH]cc(N(N)C=N)c1Cl | false | CCCC1CCC(C(C)CC)C1C | c1cc[nH]c1 | 196.641 | 53.8048 | 1.32667 | 2 | 3 | 22 | 68.9 |
NC1CC2NS(=O)(=O)C1C=C2C#C | C#CC1=CC2C(N)CC1NS2(=O)=O | false | CCC1CC2C(C)CC1CC2(C)C | O=S1(=O)NC2C=CC1CC2 | 198.247 | 49.1399 | -1.0528 | 3 | 2 | 23 | 72.19 |
CNC(=S)N1NC(=N)CCOC=C1 | CNC(=S)N1C=COCCC(=N)N1 | false | CCC(C)C1CCCCCC(C)C1 | N=C1CCOC=CNN1 | 200.267 | 54.0681 | 0.16607 | 3 | 3 | 25 | 60.38 |
NC(=O)COC1=C2NC(=O)C2=CS1 | NC(=O)COc1scc2c1NC2=O | false | CC(C)CCC1CCC2C(C)CC12 | O=C1Nc2cscc21 | 198.203 | 46.9616 | 0.1779 | 4 | 2 | 19 | 81.42 |
CC1=C2NC3=C(Cl)C=CN3C2=CN1 | Cc1[nH]cc2c1[nH]c1c(Cl)ccn12 | false | CC1CCC2C1CC1C(C)CCC12 | c1cc2[nH]c3c[nH]cc3n2c1 | 193.637 | 53.3514 | 2.71052 | 1 | 2 | 21 | 35.99 |
ClC1=C2OC=CN2C2=C1CNCC2 | Clc1c2c(n3ccoc13)CCNC2 | false | CC1C2CCCCC2C2CCCC12 | c1cn2c3c(cc2o1)CNCC3 | 196.637 | 50.0837 | 1.8314 | 3 | 1 | 22 | 29.58 |
NC(=S)N(CCO)CC(=NO)C#C | C#CC(CN(CCO)C(N)=S)=NO | false | CCCC(CC(CC)CC)C(C)C | 201.251 | 53.4987 | -1.0123 | 4 | 3 | 24 | 82.08 | |
CNC1=CC(C(=C)C(C)=C)=C(N)S1 | C=C(C)C(=C)c1cc(NC)sc1N | false | CCC1CC(C)C(C(C)C(C)C)C1 | c1ccsc1 | 194.303 | 62.1261 | 2.9613 | 3 | 2 | 27 | 38.05 |
CC1=C(SN(O)C1=O)N1CCC1=O | Cc1c(N2CCC2=O)sn(O)c1=O | false | CC1CC(C2CCC2C)C(C)C1C | O=C1CCN1c1cc(=O)[nH]s1 | 200.219 | 47.4705 | 0.19222 | 5 | 1 | 21 | 62.54 |
O=S1(=O)CCOC1=C1CCCC=C1 | O=S1(=O)CCOC1=C1C=CCCC1 | false | CC1(C)CCCC1C1CCCCC1 | O=S1(=O)CCOC1=C1C=CCCC1 | 200.259 | 49.7558 | 1.3831 | 3 | 0 | 25 | 43.37 |
CC1=C2NCC(ON2C(=N)S1)C#N | Cc1sc(=N)n2c1NCC(C#N)O2 | false | CCC1CCC2C(C)CC(C)C2C1 | N=c1scc2n1OCCN2 | 196.235 | 47.3714 | 0.08377 | 6 | 2 | 21 | 73.83 |
CC(O)C1ON=CC2=C1SC(N)=N2 | CC(O)C1ON=Cc2nc(N)sc21 | false | CC1CC2CCCC(C(C)C)C2C1 | C1=NOCc2scnc21 | 199.235 | 49.6272 | 0.5113 | 6 | 2 | 22 | 80.73 |
NCC1CC2=NSC=C2CC(=O)N1 | NCC1Cc2nscc2CC(=O)N1 | false | CCC1CC(C)CC2CCCC2C1 | O=C1Cc2csnc2CCN1 | 197.263 | 50.5071 | -0.3148 | 4 | 2 | 24 | 68.01 |
CC(C)(C)C(C#C)N1SC=NC1=O | C#CC(n1scnc1=O)C(C)(C)C | false | CCC(C1CCCC1C)C(C)(C)C | O=c1ncs[nH]1 | 196.275 | 53.699 | 1.5252 | 4 | 0 | 25 | 34.89 |
COC1=CSN(N)C1=NC1CNC1 | COc1csn(N)c1=NC1CNC1 | false | CCC1CCC(C)C1CC1CCC1 | c1cc(=NC2CNC2)[nH]s1 | 200.267 | 51.2321 | -0.8555 | 6 | 2 | 25 | 64.57 |
CCOC1=C(OCC=C1)S(O)(=O)=O | CCOC1=C(S(=O)(=O)O)OCC=C1 | false | CCCC1CCCCC1C(C)(C)C | C1=CCOC=C1 | 206.219 | 45.2926 | 0.6662 | 4 | 1 | 23 | 72.83 |
CNC(C#C)C1C2CC1S(=O)(=O)C2 | C#CC(NC)C1C2CC1S(=O)(=O)C2 | false | CCC(CC)C1C2CC1C(C)(C)C2 | O=S1(=O)CC2CC1C2 | 199.275 | 50.8525 | -0.3593 | 3 | 1 | 26 | 46.17 |
N=CN1C2CC2CNC(=O)S1(=O)=O | N=CN1C2CC2CNC(=O)S1(=O)=O | true | CCC1C2CC2CCC(C)C1(C)C | O=C1NCC2CC2NS1(=O)=O | 203.223 | 44.8362 | -0.66303 | 4 | 2 | 22 | 90.33 |
NC(=S)N1C2CC3NC4CC3C4C12 | NC(=S)N1C2CC3NC4CC3C4C21 | false | CC(C)C1C2CC3CC4CC3C4C21 | C1C2NC3CC2C3C2NC12 | 195.291 | 53.1261 | -0.337 | 2 | 2 | 26 | 41.06 |
CS(=O)(=O)C1NC(=O)CC1C1CO1 | CS(=O)(=O)C1NC(=O)CC1C1CO1 | true | CC1CC(C2CC2)C(C(C)(C)C)C1 | O=C1CC(C2CO2)CN1 | 205.235 | 44.6215 | -1.108 | 4 | 1 | 24 | 75.77 |
COC1=NC2=C(S1)C1CC2OC1C | COc1nc2c(s1)C1CC2OC1C | false | CCC1CC2C3CC(C)C(C3)C2C1 | c1nc2c(s1)C1COC2C1 | 197.259 | 49.312 | 2.0988 | 4 | 0 | 24 | 31.35 |
CON1SN=CC1=NNC(C)C#C | C#CC(C)NN=c1cnsn1OC | false | CCC(C)CCC1CCCC1CC | N=c1cns[nH]1 | 198.251 | 49.6017 | -0.57 | 6 | 1 | 23 | 51.44 |
NC1COC2(CC3=NSN=C23)C=C1 | NC1C=CC2(Cc3nsnc32)OC1 | false | CC1CCC2(CC1)CC1CCCC12 | C1=CC2(Cc3nsnc32)OCC1 | 195.247 | 48.3584 | 0.2032 | 5 | 1 | 22 | 61.03 |
CS(=O)(=O)C1(O)CCC(=O)C1C=O | CS(=O)(=O)C1(O)CCC(=O)C1C=O | true | CCC1C(C)CCC1(C)C(C)(C)C | O=C1CCCC1 | 206.219 | 43.5886 | -1.1024 | 5 | 1 | 23 | 88.51 |
CCC1(CS(=O)(=O)N1)C(C)(O)C=O | CCC1(C(C)(O)C=O)CS(=O)(=O)N1 | false | CCC(C)(C)C1(CC)CC(C)(C)C1 | O=S1(=O)CCN1 | 207.251 | 46.6323 | -0.9819 | 4 | 2 | 26 | 83.47 |
CCCOC1=C2C(O)=CSC2=NS1 | CCCOc1snc2scc(O)c12 | false | CCCCC1CCC2CCC(C)C12 | c1cc2csnc2s1 | 215.299 | 54.9478 | 2.8522 | 5 | 1 | 22 | 42.35 |
CC(C)C=C(C#C)C1=NSC=C1Cl | C#CC(=CC(C)C)c1nscc1Cl | false | CCC(CC(C)C)C1CCCC1C | c1cnsc1 | 211.717 | 58.772 | 3.4691 | 2 | 0 | 23 | 12.89 |
NC(C(=C)CC#C)C(=C)S(O)(=O)=O | C#CCC(=C)C(N)C(=C)S(=O)(=O)O | false | CCCC(C)C(C)C(C)C(C)(C)C | 201.247 | 51.254 | 0.2947 | 3 | 2 | 24 | 80.39 | |
O=S(=O)(CC(CC#N)=CC#N)C#C | C#CS(=O)(=O)CC(=CC#N)CC#N | false | CCCC(CCC)CC(C)(C)CC | 194.215 | 46.5458 | 0.35556 | 4 | 0 | 19 | 81.72 | |
CC1=CC2=CNC(=S)NC=NC2=N1 | CC1=CC2=CNC(=S)NC=NC2=N1 | true | CC1CCCC2CC(C)CC2CC1 | S=C1NC=NC2=NC=CC2=CN1 | 192.247 | 56.6364 | 0.6922 | 3 | 2 | 21 | 48.78 |
O=CCC=CCOC1=CNC(=O)S1 | O=CCC=CCOc1c[nH]c(=O)s1 | false | CCCCCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 199.231 | 50.2557 | 0.9604 | 4 | 1 | 22 | 59.16 |
NC1CC=CS(=O)(=O)N(N=C)C1=O | C=NN1C(=O)C(N)CC=CS1(=O)=O | false | CCC1C(C)C(C)CCCC1(C)C | O=C1CCC=CS(=O)(=O)N1 | 203.223 | 47.0472 | -0.9949 | 5 | 1 | 22 | 92.83 |
NS(=O)(=O)N1CC=CC2CC12C#C | C#CC12CC1C=CCN2S(N)(=O)=O | false | CCC12CC1CCCC2C(C)(C)C | C1=CC2CC2NC1 | 198.247 | 48.6242 | -0.5464 | 2 | 1 | 23 | 63.4 |
CCC=NNC(=N)N1C=CSC1=O | CCC=NNC(=N)n1ccsc1=O | false | CCCCCC(C)C1CCCC1C | O=c1[nH]ccs1 | 198.251 | 53.6224 | 0.67807 | 5 | 2 | 23 | 70.24 |
CN(NC1=CC2=CSC=C2O1)C=N | CN(C=N)Nc1cc2cscc2o1 | false | CCC(C)CC1CC2CCCC2C1 | c1cc2cscc2o1 | 195.247 | 54.2604 | 2.36007 | 4 | 2 | 22 | 52.26 |
CC(CCC1CN1C)NS(C)(=O)=O | CC(CCC1CN1C)NS(C)(=O)=O | true | CC(CCC1CC1C)CC(C)(C)C | C1CN1 | 206.311 | 53.0935 | 0.0183 | 3 | 1 | 31 | 49.18 |
CC1CC2=NSN=C2C(N1)C=NO | CC1Cc2nsnc2C(C=NO)N1 | false | CCCC1CC(C)CC2CCCC12 | C1Cc2nsnc2CN1 | 198.251 | 49.2302 | 0.5734 | 6 | 2 | 23 | 70.4 |
OCC1=C2N3CC=CCC3C2=NS1 | OCc1snc2c1N1CC=CCC21 | false | CCC1CCC2C3CCCCC3C12 | C1=CCN2c3csnc3C2C1 | 194.259 | 51.8808 | 1.4564 | 4 | 1 | 23 | 36.36 |
CN1CC=C2OC(C#C)S(=O)(=O)C12 | C#CC1OC2=CCN(C)C2S1(=O)=O | false | CCC1CC2CCC(C)C2C1(C)C | O=S1(=O)COC2=CCNC21 | 199.231 | 47.1268 | -0.4539 | 4 | 0 | 22 | 46.61 |
NS(=O)(=O)C1(CC2CO2)CC1C#C | C#CC1CC1(CC1CO1)S(N)(=O)=O | false | CCC1CC1(CC1CC1)C(C)(C)C | C1CC1CC1CO1 | 201.247 | 47.1352 | -0.5443 | 3 | 1 | 24 | 72.69 |
CN1N=COS(=O)(=O)C2(O)C(N)C12 | CN1N=COS(=O)(=O)C2(O)C(N)C12 | true | CC1CCCC(C)(C)C2(C)C(C)C12 | O=S1(=O)OC=NNC2CC21 | 207.211 | 42.973 | -2.3804 | 7 | 2 | 22 | 105.22 |
COC(C)CC=C1NC(=S)NC1C | COC(C)CC=C1NC(=S)NC1C | true | CCC(C)CCC1CC(C)CC1C | C=C1CNC(=S)N1 | 200.307 | 57.5024 | 1.1615 | 2 | 2 | 29 | 33.29 |
CC#CC1NC2=C(C)SC=C2C1=C | C=C1c2csc(C)c2NC1C#CC | false | CCCC1CC2C(C)CCC2C1C | C=C1CNc2cscc21 | 189.283 | 58.9507 | 2.88712 | 2 | 1 | 24 | 12.03 |
CC(N=C(C)NCS(O)(=O)=O)C#N | CC(=NC(C)C#N)NCS(=O)(=O)O | false | CCC(C)CC(C)CCC(C)(C)C | 205.239 | 47.7353 | -0.24822 | 4 | 2 | 24 | 102.55 | |
CC(CN)C1C=CC2=CSC(N)=C12 | CC(CN)C1C=Cc2csc(N)c21 | false | CCC(C)C1CCC2CCC(C)C21 | C1=Cc2cscc2C1 | 194.303 | 58.7248 | 2.0355 | 3 | 2 | 27 | 52.04 |
CCC1C2(CN2)CC=CNS1(=O)=O | CCC1C2(CC=CNS1(=O)=O)CN2 | false | CCC1C(C)(C)CCCCC12CC2 | O=S1(=O)CC2(CC=CN1)CN2 | 202.279 | 50.6252 | -0.0562 | 3 | 2 | 27 | 68.11 |
NCC1NC2=C(N=CS2)C1(O)CN | NCC1Nc2scnc2C1(O)CN | false | CCC1CC2CCCC2C1(C)CC | c1nc2c(s1)NCC2 | 200.267 | 51.5303 | -0.9578 | 6 | 4 | 25 | 97.19 |
CCC1CC(CN)ONC(=S)N1O | CCC1CC(CN)ONC(=S)N1O | true | CCC1CCC(C)C(C)C(CC)C1 | S=C1NCCCON1 | 205.283 | 51.9826 | -0.0067 | 4 | 3 | 28 | 70.75 |
CCC1(N)C(C)C1C1=CC(=N)SN1 | CCC1(N)C(C)C1c1cc(=N)s[nH]1 | false | CCC1(C)C(C)C1C1CCC(C)C1 | N=c1cc(C2CC2)[nH]s1 | 197.307 | 53.6388 | 1.39647 | 3 | 3 | 28 | 65.66 |
CC=C(CN)C1=CCC2=C1SC=N2 | CC=C(CN)C1=CCc2ncsc21 | false | CCC(CC)C1CCC2CCCC21 | C1=Cc2scnc2C1 | 192.287 | 56.6064 | 1.9876 | 3 | 1 | 25 | 38.91 |
NC1=CN=C(CCC2=CCC=C2)S1 | Nc1cnc(CCC2=CCC=C2)s1 | false | CC1CCC(CCC2CCCC2)C1 | C1=CC(CCc2nccs2)=CC1 | 192.287 | 56.6874 | 2.5442 | 3 | 1 | 25 | 38.91 |
CN1C=NOC2(CCC2=O)S1(=O)=O | CN1C=NOC2(CCC2=O)S1(=O)=O | true | CC1CCCC2(CCC2C)C1(C)C | O=C1CCC12ON=CNS2(=O)=O | 204.207 | 43.2318 | -0.7193 | 5 | 0 | 21 | 76.04 |
CCCN=C1NC2=C(SC(=N)N2)S1 | CCCN=c1[nH]c2[nH]c(=N)sc2s1 | false | CCCCC1CC2CC(C)CC2C1 | N=c1[nH]c2[nH]c(=N)sc2s1 | 214.319 | 54.9791 | 1.40917 | 4 | 3 | 23 | 67.79 |
CC1N=C(C#N)N2C(=O)SC(C)=C12 | Cc1sc(=O)n2c1C(C)N=C2C#N | false | CCC1CC(C)C2C(C)CC(C)C12 | O=c1scc2n1C=NC2 | 193.231 | 50.177 | 1.063 | 5 | 0 | 20 | 58.15 |
OC(CN1CC1C#C)C1=NC=NS1 | C#CC1CN1CC(O)c1ncns1 | false | CCC1CC1CC(C)C1CCCC1 | c1nsc(CCN2CC2)n1 | 195.247 | 49.0628 | -0.1111 | 5 | 1 | 22 | 49.02 |
CC(CN)C1=NC2=C(SC(=O)O2)S1 | CC(CN)c1nc2oc(=O)sc2s1 | false | CCC(C)C1CC2CC(C)CC2C1 | O=c1oc2ncsc2s1 | 216.287 | 53.5024 | 1.3732 | 6 | 1 | 21 | 69.12 |
OCCC1=CNC2=C1N=C(S2)C#C | C#Cc1nc2c(CCO)c[nH]c2s1 | false | CCCC1CCC2CC(CC)CC12 | c1cc2ncsc2[nH]1 | 192.243 | 52.6955 | 1.1405 | 3 | 2 | 21 | 48.91 |
NC1CC1N1CC(=C)C(=N)NC1=S | C=C1CN(C2CC2N)C(=S)NC1=N | false | CC1CC(C)C(C2CC2C)CC1C | C=C1CN(C2CC2)C(=S)NC1=N | 196.279 | 55.6868 | -0.19043 | 3 | 3 | 25 | 65.14 |
NN(C=NO)S(=O)(=O)CCCC#C | C#CCCCS(=O)(=O)N(N)C=NO | false | CCCCCC(C)(C)C(C)CCC | 205.239 | 48.1587 | -0.6772 | 5 | 2 | 24 | 95.99 | |
CC(CC=CCN)OC1=NC=NS1 | CC(CC=CCN)Oc1ncns1 | false | CCCCCC(C)CC1CCCC1 | c1ncsn1 | 199.279 | 52.8104 | 1.2104 | 5 | 1 | 26 | 61.03 |
CNS(=O)(=O)C1=C(C)C(C)=CC1=O | CNS(=O)(=O)C1=C(C)C(C)=CC1=O | true | CCC(C)(C)C1C(C)CC(C)C1C | O=C1C=CC=C1 | 201.247 | 49.4435 | 0.3386 | 3 | 1 | 24 | 63.24 |
O=S1(=O)OC23COCC2=CCOC13 | O=S1(=O)OC23COCC2=CCOC31 | false | CC1(C)CC23CCCC2CCCC13 | O=S1(=O)OC23COCC2=CCOC31 | 204.203 | 41.3778 | -0.6019 | 5 | 0 | 21 | 61.83 |
CN1C(=N)C(=C)C=CC2CN2C1=S | C=C1C=CC2CN2C(=S)N(C)C1=N | false | CC1CCC2CC2C(C)C(C)C1C | C=C1C=CC2CN2C(=S)NC1=N | 193.275 | 56.8617 | 0.99057 | 2 | 1 | 24 | 30.1 |
NC(=O)S(=O)(=O)C1C(=C)CNC1=O | C=C1CNC(=O)C1S(=O)(=O)C(N)=O | false | CC1CCC(C)C1C(C)(C)C(C)C | C=C1CNC(=O)C1 | 204.207 | 44.4409 | -1.4655 | 4 | 2 | 21 | 106.33 |
O=C1NCCOC2=CC(C=C1)=NS2 | O=C1C=Cc2cc(sn2)OCCN1 | false | CC1CCCCC2CCC(CC1)C2 | O=C1C=Cc2cc(sn2)OCCN1 | 196.231 | 49.6527 | 0.6649 | 4 | 1 | 21 | 51.22 |
O=CC1C=CC2N3NC(=S)NCC123 | O=CC1C=CC2N3NC(=S)NCC123 | true | CCC1CCC2C3CC(C)CCC123 | S=C1NCC23CC=CC2N3N1 | 195.247 | 50.7884 | -0.813 | 3 | 2 | 22 | 44.14 |
CN=C1NS(=O)(=O)C(O)C2COC12 | CN=C1NS(=O)(=O)C(O)C2COC12 | true | CCC1CC(C)(C)C(C)C2CCC12 | N=C1NS(=O)(=O)CC2COC12 | 206.223 | 44.6513 | -1.7189 | 5 | 2 | 23 | 87.99 |
CC1(C)NCC2OS(=O)(=O)OCC12 | CC1(C)NCC2OS(=O)(=O)OCC21 | false | CC1(C)CCC2C(CCC2(C)C)C1 | O=S1(=O)OCC2CNCC2O1 | 207.251 | 45.3165 | -0.3554 | 5 | 1 | 26 | 64.63 |
CCN1C(COC2=CSN=C12)C#C | C#CC1COc2csnc2N1CC | false | CCC1CCC2CCCC2C1CC | c1snc2c1OCCN2 | 194.259 | 53.25 | 1.3636 | 4 | 0 | 23 | 25.36 |
NC1C2CNN=CC1C1=C2C=CS1 | NC1C2C=NNCC1c1ccsc12 | false | CC1C2CCCCC1C1CCCC21 | C1=NNCC2CC1c1sccc12 | 193.275 | 54.2711 | 0.8452 | 4 | 2 | 24 | 50.41 |
NC1=CSC(=C1)C(=O)N(O)C1CC1 | Nc1csc(C(=O)N(O)C2CC2)c1 | false | CC1CCC(C(C)C(C)C2CC2)C1 | O=C(NC1CC1)c1cccs1 | 198.247 | 49.7094 | 1.3241 | 4 | 2 | 23 | 66.56 |
OCCC1=CC=C(S1)C1(O)COC1 | OCCc1ccc(C2(O)COC2)s1 | false | CCCC1CCC(C2(C)CCC2)C1 | c1csc(C2COC2)c1 | 200.259 | 49.8246 | 0.5007 | 4 | 2 | 25 | 49.69 |
CCCCOS(=O)(=O)C1=NNN=C1 | CCCCOS(=O)(=O)c1cn[nH]n1 | false | CCCCCC(C)(C)C1CCCC1 | c1cn[nH]n1 | 205.239 | 44.4285 | 0.3101 | 5 | 1 | 24 | 84.94 |
O=CN1N=C2ON=CCC2S1(=O)=O | O=CN1N=C2ON=CCC2S1(=O)=O | true | CCC1CC2CCCCC2C1(C)C | O=S1(=O)NN=C2ON=CCC21 | 203.179 | 42.2398 | -1.1236 | 6 | 0 | 18 | 88.4 |
OC1(CCC2=C1SN=N2)C1CCN1 | OC1(C2CCN2)CCc2nnsc21 | false | CC1(C2CCC2)CCC2CCCC21 | C1CC(C2CCc3nnsc32)N1 | 197.263 | 48.5345 | 0.0338 | 5 | 2 | 24 | 58.04 |
CC(=NN)C1=CC2=C(C1)C(O)=CS2 | CC(=NN)C1=Cc2scc(O)c2C1 | false | CCC(C)C1CC2CCC(C)C2C1 | C1=Cc2sccc2C1 | 194.259 | 54.9612 | 1.7278 | 4 | 2 | 23 | 58.61 |
CC1NCC2C(CC3=C2C=CS3)=C1 | CC1C=C2Cc3sccc3C2CN1 | false | CC1CCC2C(C1)CC1CCCC12 | C1=C2Cc3sccc3C2CNC1 | 191.299 | 56.3117 | 2.3059 | 2 | 1 | 26 | 12.03 |
NCC1C(O)C2CC2N(O)S1(=O)=O | NCC1C(O)C2CC2N(O)S1(=O)=O | true | CCC1C(C)C2CC2C(C)C1(C)C | O=S1(=O)CCC2CC2N1 | 208.239 | 43.2895 | -1.9023 | 5 | 3 | 25 | 103.86 |
C=CCOCC1C(CS1(=O)=O)C#N | C=CCOCC1C(C#N)CS1(=O)=O | false | CCCCCC1C(CC)CC1(C)C | O=S1(=O)CCC1 | 201.247 | 47.6938 | 0.12578 | 4 | 0 | 24 | 67.16 |
OC1C=C2N(NCC22CC2)S1(=O)=O | O=S1(=O)C(O)C=C2N1NCC21CC1 | false | CC1CC2C(CCC23CC3)C1(C)C | O=S1(=O)CC=C2N1NCC21CC1 | 202.235 | 44.5183 | -0.8675 | 4 | 2 | 23 | 69.64 |
ClC1=CC(=O)OC2=C1NC(C2)C#C | C#CC1Cc2oc(=O)cc(Cl)c2N1 | false | CCC1CC2CC(C)CC(C)C2C1 | O=c1ccc2c(o1)CCN2 | 195.605 | 49.9357 | 1.263 | 3 | 1 | 19 | 42.24 |
CC(CNS(N)(=O)=O)(NC=N)C=C | C=CC(C)(CNS(N)(=O)=O)NC=N | false | CCCC(C)(CC)CCC(C)(C)C | 206.271 | 51.6313 | -1.07913 | 3 | 4 | 27 | 108.07 | |
CN1CC(C)(C2CN2N=C)S1(=O)=O | C=NN1CC1C1(C)CN(C)S1(=O)=O | false | CCC1CC1C1(C)CC(C)C1(C)C | O=S1(=O)NCC1C1CN1 | 203.267 | 49.9978 | -0.6799 | 4 | 0 | 26 | 52.75 |
CC1(C=C)C2=CSN=C2NNC1=O | C=CC1(C)C(=O)NNc2nscc21 | false | CCC1(C)C(C)CCC2CCCC21 | O=C1Cc2csnc2NN1 | 195.247 | 51.4284 | 1.0435 | 4 | 2 | 22 | 54.02 |
CC1CC(=O)CC1CC1=NC=CS1 | CC1CC(=O)CC1Cc1nccs1 | false | CC1CC(C)C(CC2CCCC2)C1 | O=C1CCC(Cc2nccs2)C1 | 195.287 | 52.713 | 2.3008 | 3 | 0 | 26 | 29.96 |
CC1(CNC1)NN1C=C(O)SC1=O | CC1(Nn2cc(O)sc2=O)CNC1 | false | CC1CC(C)C(CC2(C)CCC2)C1 | O=c1sccn1NC1CNC1 | 201.251 | 50.8792 | -0.4792 | 6 | 3 | 24 | 66.29 |
NCC1COC2=C1N(OC2)C(N)=S | NCC1COC2=C1N(C(N)=S)OC2 | false | CCC1CCC2CCC(C(C)C)C12 | C1CC2=C(CON2)O1 | 201.251 | 50.0988 | -0.7061 | 4 | 2 | 24 | 73.74 |
CONS(=O)(=O)C1=CC2CC1C2=O | CONS(=O)(=O)C1=CC2CC1C2=O | true | CCCC(C)(C)C1CC2CC1C2C | O=C1C2C=CC1C2 | 203.219 | 43.7515 | -0.4301 | 4 | 1 | 22 | 72.47 |
COS(=O)(=O)CC(=C)C1CC(=O)N1 | C=C(CS(=O)(=O)OC)C1CC(=O)N1 | false | CCC(C)(C)CC(C)C1CC(C)C1 | O=C1CCN1 | 205.235 | 46.4835 | -0.5927 | 4 | 1 | 24 | 72.47 |
NN=CC1=C2C=C(N)OC2=C(N)S1 | NN=Cc1sc(N)c2oc(N)cc12 | false | CCCC1CC(C)C2CC(C)CC12 | c1cc2cscc2o1 | 196.235 | 54.6972 | 0.9513 | 6 | 3 | 21 | 103.56 |
NCC1OS(=O)(=O)CN2C=CC=C12 | NCC1OS(=O)(=O)Cn2cccc21 | false | CCC1CC(C)(C)CC2CCCC12 | O=S1(=O)Cn2cccc2CO1 | 202.235 | 46.2322 | -0.1946 | 5 | 1 | 23 | 74.32 |
COC(CN)CCN1SC(=N)N=C1 | COC(CN)CCn1cnc(=N)s1 | false | CCC(CC)CCC1CCC(C)C1 | N=c1nc[nH]s1 | 202.283 | 50.4271 | -0.21213 | 6 | 2 | 27 | 76.92 |
CNC1C(C)N(C)N=C1S(C)(=O)=O | CNC1C(S(C)(=O)=O)=NN(C)C1C | false | CCC1C(C)C(C)CC1C(C)(C)C | C1=NNCC1 | 205.283 | 52.3515 | -0.7336 | 5 | 1 | 28 | 61.77 |
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