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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NCC1(CCON=C1)C1=NN=CS1 | NCC1(c2nncs2)C=NOCC1 | false | CCC1(C2CCCC2)CCCCC1 | C1=NOCCC1c1nncs1 | 198.251 | 49.7024 | 0.1407 | 6 | 1 | 23 | 73.39 |
OCC12C3CC3CCC1CS2(=O)=O | O=S1(=O)CC2CCC3CC3C21CO | false | CCC12C(CCC3CC31)CC2(C)C | O=S1(=O)CC2CCC3CC3C21 | 202.275 | 47.9246 | 0.192 | 3 | 1 | 27 | 54.37 |
COCC1C2CNCC2=CS1(=O)=O | COCC1C2CNCC2=CS1(=O)=O | true | CCCC1C2CCCC2CC1(C)C | O=S1(=O)C=C2CNCC2C1 | 203.263 | 49.0265 | -0.4669 | 4 | 1 | 26 | 55.4 |
C=C1OC2OC3=CC(=O)SN3C2=C1 | C=C1C=C2C(O1)Oc1cc(=O)sn12 | false | CC1CC2CC3CC(C)CC3C2C1 | C=C1C=C2C(O1)Oc1cc(=O)sn12 | 195.199 | 47.493 | 1.0131 | 5 | 0 | 18 | 40.46 |
CCNCCC1C(O)C1S(O)(=O)=O | CCNCCC1C(O)C1S(=O)(=O)O | false | CCCCCC1C(C)C1C(C)(C)C | C1CC1 | 209.267 | 47.9941 | -0.7669 | 4 | 3 | 28 | 86.63 |
COC(NN=CS(C)(=O)=O)=CC=O | COC(=CC=O)NN=CS(C)(=O)=O | false | CCCC(CC)CCCC(C)(C)C | 206.223 | 47.6275 | -0.7494 | 6 | 1 | 23 | 84.83 |
|
NCC1CNC(=S)N(O)C2COC12 | NCC1CNC(=S)N(O)C2COC12 | true | CCC1CCC(C)C(C)C2CCC12 | S=C1NCCC2OCC2N1 | 203.267 | 50.2986 | -1.092 | 4 | 3 | 26 | 70.75 |
CC(=C)C12NC1S(=O)(=O)CNC2=O | C=C(C)C12NC1S(=O)(=O)CNC2=O | false | CC(C)C12CC1C(C)(C)CCC2C | O=C1NCS(=O)(=O)C2NC12 | 202.235 | 46.3982 | -1.2673 | 4 | 2 | 23 | 85.18 |
CC1=NC(=NN=C)N(S1)C1(C)CC1 | C=NN=c1nc(C)sn1C1(C)CC1 | false | CCCC1CC(C)CC1C1(C)CC1 | N=c1ncsn1C1CC1 | 196.279 | 52.835 | 1.27832 | 5 | 0 | 25 | 42.54 |
NCCS(=O)(=O)OC1=CCC=CC1 | NCCS(=O)(=O)OC1=CCC=CC1 | true | CCCC(C)(C)CC1CCCCC1 | C1=CCC=CC1 | 203.263 | 50.3832 | 0.5254 | 4 | 1 | 26 | 69.39 |
CC1OC2=CC(Cl)=C(CO)N2C1=O | CC1Oc2cc(Cl)c(CO)n2C1=O | false | CCC1C(C)CC2CC(C)C(C)C21 | O=C1COc2cccn21 | 201.609 | 46.0813 | 1.0549 | 4 | 1 | 21 | 51.46 |
NC(=S)NC=COCCCCC=C | C=CCCCCOC=CNC(N)=S | false | CCCCCCCCCCC(C)C | 200.307 | 59.0611 | 1.6637 | 2 | 2 | 29 | 47.28 |
|
O=CC1CC(=O)N1C(=S)NCC#C | C#CCNC(=S)N1C(=O)CC1C=O | false | CCCCC(C)C1C(C)CC1CC | O=C1CCN1 | 196.231 | 50.7487 | -0.7061 | 3 | 1 | 21 | 49.41 |
CC(C)=CC1=C(C)SC2=C1CNC2 | CC(C)=Cc1c(C)sc2c1CNC2 | false | CC(C)CC1C(C)CC2CCCC21 | c1cc2c(s1)CNC2 | 193.315 | 58.9247 | 3.08292 | 2 | 1 | 28 | 12.03 |
C=C1C=CN(C=O)C(=S)N1OC=O | C=C1C=CN(C=O)C(=S)N1OC=O | true | CCCC1C(C)CCC(CC)C1C | C=C1C=CNC(=S)N1 | 198.203 | 47.769 | 0.1607 | 4 | 0 | 19 | 49.85 |
NC1=C(SN(OCC=C)C1=N)C=C | C=CCOn1sc(C=C)c(N)c1=N | false | CCCCC1CC(CC)C(C)C1C | N=c1ccs[nH]1 | 197.263 | 54.3111 | 0.86887 | 5 | 2 | 24 | 64.03 |
CC1CC(C(=O)NC=C)S(=O)(=O)O1 | C=CNC(=O)C1CC(C)OS1(=O)=O | false | CCCC(C)C1CC(C)CC1(C)C | O=S1(=O)CCCO1 | 205.235 | 46.2115 | -0.2467 | 4 | 1 | 24 | 72.47 |
COS(=O)(=O)C(=O)N1C=CC=C1N | COS(=O)(=O)C(=O)n1cccc1N | false | CCC(C)(C)C(C)C1CCCC1C | c1cc[nH]c1 | 204.207 | 45.5672 | 0.0146 | 6 | 1 | 21 | 91.39 |
CC1ON=C(CS1(=O)=O)C(=C)C#C | C#CC(=C)C1=NOC(C)S(=O)(=O)C1 | false | CCC(C)C1CCC(C)C(C)(C)C1 | O=S1(=O)CC=NOC1 | 199.231 | 49.7418 | 0.3228 | 4 | 0 | 22 | 55.73 |
CC1=C(N)C(Cl)=C2C3CC(C=C3)N12 | Cc1c(N)c(Cl)c2n1C1C=CC2C1 | false | CC1C(C)C2C3CCC(C3)C2C1C | C1=CC2CC1c1cccn12 | 194.665 | 54.1264 | 2.63032 | 2 | 1 | 24 | 30.95 |
NC(=S)N1C(=C)CCCC=CC1=O | C=C1CCCC=CC(=O)N1C(N)=S | false | CC(C)C1C(C)CCCCCC1C | C=C1CCCC=CC(=O)N1 | 196.275 | 55.7624 | 1.3124 | 2 | 1 | 25 | 46.33 |
CN1N2C(CN=C2C)C2=C1SC=N2 | CC1=NCC2c3ncsc3N(C)N12 | false | CC1CCC2C3CCCC3C(C)C12 | C1=NCC2c3ncsc3NN12 | 194.263 | 53.073 | 1.283 | 5 | 0 | 23 | 31.73 |
CC12NC3C=CCOC1C2S3(=O)=O | CC12NC3C=CCOC1C2S3(=O)=O | true | CC1(C)C2CCCCC3C1C3(C)C2 | O=S1(=O)C2C=CCOC3C(N2)C31 | 201.247 | 46.9165 | -0.5736 | 4 | 1 | 24 | 55.4 |
OCCC1=NSC(C=O)=C1CCO | O=Cc1snc(CCO)c1CCO | false | CCCC1CCC(CC)C1CCC | c1cnsc1 | 201.247 | 49.0811 | 0.0252 | 5 | 2 | 24 | 70.42 |
O=C1CC#CC2=NC(CNN1)=NS2 | O=C1CC#Cc2nc(ns2)CNN1 | false | CC1CCCC2CCC(CCC1)C2 | O=C1CC#Cc2nc(ns2)CNN1 | 194.219 | 46.3864 | -0.5859 | 5 | 2 | 19 | 66.91 |
CC1(NN(CC2OC12)C(N)=S)C=C | C=CC1(C)NN(C(N)=S)CC2OC21 | false | CCC1(C)CC(C(C)C)CC2CC21 | C1NNCC2OC12 | 199.279 | 53.8901 | -0.2377 | 3 | 2 | 26 | 53.82 |
NC1=C2OCCN2S(=O)(=O)C1=CO | NC1=C2OCCN2S(=O)(=O)C1=CO | true | CCC1C(C)C2CCCC2C1(C)C | C=C1C=C2OCCN2S1(=O)=O | 204.207 | 43.503 | -0.8108 | 5 | 2 | 21 | 92.86 |
CC1=CSC(CC2(C)OC=CO2)=N1 | Cc1csc(CC2(C)OC=CO2)n1 | false | CC1CCC(CC2(C)CCCC2)C1 | C1=COC(Cc2nccs2)O1 | 197.259 | 50.27 | 2.22822 | 4 | 0 | 24 | 31.35 |
CC1(CNC1)C=C1CC=CS1(=O)=O | CC1(C=C2CC=CS2(=O)=O)CNC1 | false | CC1(CC2CCCC2(C)C)CCC1 | O=S1(=O)C=CCC1=CC1CNC1 | 199.275 | 51.7365 | 0.812 | 3 | 1 | 26 | 46.17 |
OC1C2CC(=O)C(=C)S(=O)(=O)C12O | C=C1C(=O)CC2C(O)C2(O)S1(=O)=O | false | CC1CC2C(C)C2(C)C(C)(C)C1C | C=C1C(=O)CC2CC2S1(=O)=O | 204.203 | 42.1304 | -1.433 | 5 | 2 | 21 | 91.67 |
CC1C=C(C)OC2=C(O)C(Cl)=C1O2 | CC1=CC(C)c2oc(c(O)c2Cl)O1 | false | CC1CC(C)C2CC(C1)C(C)C2C | C1=COc2ccc(o2)C1 | 200.621 | 48.1828 | 3.0383 | 3 | 1 | 22 | 42.6 |
NC=NC12C=CC(NS1(=O)=O)C2O | NC=NC12C=CC(NS1(=O)=O)C2O | true | CCCC12CCC(CC1(C)C)C2C | O=S1(=O)NC2C=CC1C2 | 203.223 | 46.4007 | -2.098 | 4 | 3 | 22 | 104.78 |
C=C1OC(=C)C2=C1SN1CCN=C21 | C=c1oc(=C)c2c1SN1CCN=C21 | false | CC1CC(C)C2C1CC1CCCC12 | C=c1oc(=C)c2c1SN1CCN=C21 | 192.243 | 52.969 | 0.1831 | 4 | 0 | 21 | 28.74 |
N=C1NN=C(CN2CCC2)S1(=O)=O | N=C1NN=C(CN2CCC2)S1(=O)=O | true | CC1CCC(CC2CCC2)C1(C)C | N=C1NN=C(CN2CCC2)S1(=O)=O | 202.239 | 48.2742 | -1.04163 | 5 | 2 | 23 | 85.62 |
CC1=C(C(N)=N)C(C(O)=O)=C(C)S1 | Cc1sc(C)c(C(=O)O)c1C(=N)N | false | CC(C)C1C(C)CC(C)C1C(C)C | c1ccsc1 | 198.247 | 51.7684 | 1.34721 | 3 | 3 | 23 | 87.17 |
CC12C3NN=CC13NS(=O)(=O)C2O | CC12C3NN=CC31NS(=O)(=O)C2O | false | CC1C(C)(C)CC23CCCC2C13C | O=S1(=O)CC2C3NN=CC23N1 | 203.223 | 44.316 | -2.0459 | 5 | 3 | 22 | 90.79 |
CC(CC1CNC1)S(=O)(=O)CC#C | C#CCS(=O)(=O)C(C)CC1CNC1 | false | CCCC(C)(C)C(C)CC1CCC1 | C1CNC1 | 201.291 | 53.0585 | 0.0324 | 3 | 1 | 28 | 46.17 |
CC1=CNC(=C1Cl)C1=C(C)NC=C1 | Cc1c[nH]c(-c2cc[nH]c2C)c1Cl | false | CC1CCC(C2CCCC2C)C1C | c1c[nH]c(-c2cc[nH]c2)c1 | 194.665 | 55.0634 | 3.28004 | 0 | 2 | 24 | 31.58 |
CC1CC=C(C)CN(N=C)C(=S)N1 | C=NN1CC(C)=CCC(C)NC1=S | false | CCC1CC(C)CCC(C)CC1C | S=C1NCC=CCCN1 | 197.307 | 59.8247 | 1.517 | 2 | 1 | 28 | 27.63 |
C1OC11COCC=C1C1=CN=CS1 | C1=C(c2cncs2)C2(COC1)CO2 | false | C1CCC(C2CCCCC23CC3)C1 | C1=C(c2cncs2)C2(COC1)CO2 | 195.243 | 49.593 | 1.3257 | 4 | 0 | 22 | 34.65 |
CN1C=NC(O)=C1NC(=S)N1CC1 | Cn1cnc(O)c1NC(=S)N1CC1 | false | CC(CC1C(C)CCC1C)C1CC1 | S=C(Nc1cnc[nH]1)N1CC1 | 198.251 | 52.6665 | 0.1381 | 4 | 2 | 23 | 53.09 |
CC1(O)CCC1(C)NS(=O)(=O)C#C | C#CS(=O)(=O)NC1(C)CCC1(C)O | false | CCC(C)(C)CC1(C)CCC1(C)C | C1CCC1 | 203.263 | 49.1513 | -0.2 | 3 | 2 | 26 | 66.4 |
CN1C(N)=C(Cl)C=C1C(C)(O)C#N | Cn1c(C(C)(O)C#N)cc(Cl)c1N | false | CCC(C)(C)C1CC(C)C(C)C1C | c1cc[nH]c1 | 199.641 | 50.0192 | 0.99178 | 4 | 2 | 23 | 74.97 |
CS(=O)(=O)C=C(C=CCO)C(N)=O | CS(=O)(=O)C=C(C=CCO)C(N)=O | true | CCCCC(CC(C)(C)C)C(C)C | 205.235 | 48.347 | -1.0513 | 4 | 2 | 24 | 97.46 |
|
NCC1OC1S(=O)(=O)NC1CC1O | NCC1OC1S(=O)(=O)NC1CC1O | true | CCC1CC1C(C)(C)CC1CC1C | O=S(=O)(NC1CC1)C1CO1 | 208.239 | 44.1827 | -2.2774 | 5 | 3 | 25 | 104.95 |
CC1NCCCOC2=C1SC(=N)N2 | CC1NCCCOc2[nH]c(=N)sc21 | false | CC1CC2CCCCCC(C)C2C1 | N=c1[nH]c2c(s1)CNCCCO2 | 199.279 | 51.0541 | 0.98877 | 4 | 3 | 26 | 60.9 |
COC1(CC(C1)NC(N)=S)OC=C | C=COC1(OC)CC(NC(N)=S)C1 | false | CCCC1(CC)CC(CC(C)C)C1 | C1CCC1 | 202.279 | 53.9651 | 0.4848 | 3 | 2 | 27 | 56.51 |
CC1CC=CCC2=CS(=O)(=O)NC12 | CC1CC=CCC2=CS(=O)(=O)NC21 | false | CC1CCCCC2CC(C)(C)CC12 | O=S1(=O)C=C2CC=CCCC2N1 | 199.275 | 51.4645 | 1.158 | 2 | 1 | 26 | 46.17 |
CNCC#CC1=C(N)C(Cl)=C(C)N1 | CNCC#Cc1[nH]c(C)c(Cl)c1N | false | CCCCCC1CC(C)C(C)C1C | c1cc[nH]c1 | 197.669 | 55.7568 | 1.12962 | 2 | 3 | 25 | 53.84 |
NC(=S)N1CC1(CO)C1C(O)C1O | NC(=S)N1CC1(CO)C1C(O)C1O | true | CCC1(C2C(C)C2C)CC1C(C)C | C1CC1C1CN1 | 204.251 | 48.8118 | -2.3717 | 4 | 4 | 25 | 89.72 |
CC(CN1N=C2SC=CC2=N1)=NO | CC(Cn1nc2ccsc2n1)=NO | false | CCC(C)CC1CC2CCCC2C1 | c1cc2n[nH]nc2s1 | 196.235 | 50.3005 | 1.3429 | 6 | 1 | 21 | 63.3 |
C=C1C=CC2CNN3C12CS3(=O)=O | C=C1C=CC2CNN3C12CS3(=O)=O | true | CC1CCC2CCC3C(C)(C)CC123 | C=C1C=CC2CNN3C12CS3(=O)=O | 198.247 | 48.1295 | -0.369 | 3 | 1 | 23 | 49.41 |
CN(C)C1C(C)=NN2N=CC(Cl)=C12 | CC1=Nn2ncc(Cl)c2C1N(C)C | false | CC(C)C1C(C)CC2CCC(C)C21 | C1=Nn2nccc2C1 | 198.657 | 52.172 | 1.3768 | 4 | 0 | 24 | 33.42 |
CC(N)C1(N)C(C)CNNS1(=O)=O | CC(N)C1(N)C(C)CNNS1(=O)=O | true | CC(C)C1(C)C(C)CCCC1(C)C | O=S1(=O)CCCNN1 | 208.287 | 49.79 | -1.9377 | 5 | 4 | 29 | 110.24 |
COC(=NC)N1NCC(=C)NC1=S | C=C1CNN(C(=NC)OC)C(=S)N1 | false | CCC(CC)C1CCC(C)CC1C | C=C1CNNC(=S)N1 | 200.267 | 55.0834 | -0.173 | 4 | 2 | 25 | 48.89 |
ClC1=C(Cl)C(=NN2C=NN=C12)C#C | C#Cc1nn2cnnc2c(Cl)c1Cl | false | CCC1CC2CCCC2C(C)C1C | c1cnn2cnnc2c1 | 213.027 | 48.737 | 1.4124 | 4 | 0 | 15 | 43.08 |
COCC1=CS(=O)(=O)C(C)(C1)C#C | C#CC1(C)CC(COC)=CS1(=O)=O | false | CCCC1CC(C)(C)C(C)(CC)C1 | O=S1(=O)C=CCC1 | 200.259 | 50.7338 | 0.7271 | 3 | 0 | 25 | 43.37 |
NS(=O)(=O)CC12NC1CCC1OC21 | NS(=O)(=O)CC12NC1CCC1OC12 | false | CC(C)(C)CC12CC1CCC1CC12 | C1CC2OC2C2NC12 | 204.251 | 45.5239 | -1.4533 | 4 | 2 | 25 | 94.63 |
N=C1N2N=CCCC2C2=C1SC=C2 | N=C1c2sccc2C2CCC=NN12 | false | CC1C2CCCCC2C2CCCC12 | N=C1c2sccc2C2CCC=NN12 | 191.259 | 53.4537 | 2.20977 | 3 | 1 | 22 | 39.45 |
NCCCC(=CC=C)C1=NC=CS1 | C=CC=C(CCCN)c1nccs1 | false | CCCCC(CCC)C1CCCC1 | c1cscn1 | 194.303 | 58.5764 | 2.4514 | 3 | 1 | 27 | 38.91 |
CCC1CC2CCC3=C(SN=C3)C12 | CCC1CC2CCc3cnsc3C12 | false | CCC1CC2CCC3CCCC3C12 | c1nsc2c1CCC1CCC21 | 193.315 | 55.064 | 3.219 | 2 | 0 | 28 | 12.89 |
CC1NC2C3CN3C1S(=O)(=O)C2=C | C=C1C2NC(C)C(N3CC23)S1(=O)=O | false | CC1CC2C3CC3C1C(C)(C)C2C | C=C1C2NCC(N3CC23)S1(=O)=O | 200.263 | 48.7275 | -0.7009 | 4 | 1 | 25 | 49.18 |
CN1CCC(=C)OC2=NSC(=N)N12 | C=C1CCN(C)n2c(nsc2=N)O1 | false | CC1CCC(C)C2C(C)CCC2C1 | C=C1CCNn2c(nsc2=N)O1 | 198.251 | 49.3517 | 0.28807 | 6 | 1 | 23 | 54.14 |
N=C(C1CC=CNS1(=O)=O)N1CC1 | N=C(C1CC=CNS1(=O)=O)N1CC1 | true | CC(C1CC1)C1CCCCC1(C)C | N=C(C1CC=CNS1(=O)=O)N1CC1 | 201.251 | 48.9002 | -0.51533 | 3 | 2 | 24 | 73.03 |
CNC(CN)C1CN(N=C)S1(=O)=O | C=NN1CC(C(CN)NC)S1(=O)=O | false | CCC(CC)C1CC(CC)C1(C)C | O=S1(=O)CCN1 | 206.271 | 50.8649 | -1.8373 | 5 | 2 | 27 | 87.79 |
CC(COS(=O)(=O)C(C)C=O)C=C | C=CC(C)COS(=O)(=O)C(C)C=O | false | CCC(C)CCC(C)(C)C(C)CC | 206.263 | 49.7588 | 0.7423 | 4 | 0 | 27 | 60.44 |
|
CC1CNC2CC2S(=O)(=O)CCN1 | CC1CNC2CC2S(=O)(=O)CCN1 | true | CC1CCCC(C)(C)C2CC2CC1 | O=S1(=O)CCNCCNC2CC21 | 204.295 | 51.4472 | -0.8766 | 4 | 2 | 29 | 58.2 |
CC1=C(O)C2=C(OC(=C)C3CC23)S1 | C=C1Oc2sc(C)c(O)c2C2CC12 | false | CC1CC2CC(C)C3CC3C2C1C | C=C1Oc2sccc2C2CC12 | 194.255 | 51.3368 | 2.77172 | 3 | 1 | 23 | 29.46 |
CC12C(=O)C=CC1=CC(=O)S2(=O)=O | CC12C(=O)C=CC1=CC(=O)S2(=O)=O | true | CC1CC2CCC(C)C2(C)C1(C)C | O=C1C=CC2=CC(=O)S(=O)(=O)C12 | 198.199 | 44.5618 | -0.2346 | 4 | 0 | 19 | 68.28 |
CC1(N)CNC2C3NC(=S)NCC123 | CC1(N)CNC2C3NC(=S)NCC231 | false | CC1CCC23C(CCC2(C)C)C3C1 | S=C1NCC23CCNC2C3N1 | 198.295 | 54.3405 | -1.4781 | 3 | 4 | 27 | 62.11 |
CNCC1=C(C=CC=NO)C=NS1 | CNCc1sncc1C=CC=NO | false | CCCCCC1CCCC1CCC | c1cnsc1 | 197.263 | 54.1902 | 1.3357 | 5 | 2 | 24 | 57.51 |
CCN(C=N)C1=CN(C)C(=S)NC1 | CCN(C=N)C1=CN(C)C(=S)NC1 | true | CCC(CC)C1CCC(C)C(C)C1 | S=C1NC=CCN1 | 198.295 | 57.6104 | 0.57667 | 2 | 2 | 27 | 42.36 |
CC1C2OC3=C(SN=N3)C2OC1=C | C=C1OC2c3snnc3OC2C1C | false | CC1CC2C3CCCC3CC2C1C | C=C1CC2Oc3nnsc3C2O1 | 196.231 | 46.455 | 1.5202 | 5 | 0 | 21 | 44.24 |
CC12CC(NC1COS2(=O)=O)C=O | CC12CC(C=O)NC1COS2(=O)=O | false | CCC1CC2CCC(C)(C)C2(C)C1 | O=S1(=O)OCC2NCCC21 | 205.235 | 44.6695 | -0.9655 | 5 | 1 | 24 | 72.47 |
O=S1(=O)C=CC#CCC2OC2C=C1 | O=S1(=O)C=CC#CCC2OC2C=C1 | true | CC1(C)CCCCCC2CC2CC1 | O=S1(=O)C=CC#CCC2OC2C=C1 | 196.227 | 48.2538 | 0.6031 | 3 | 0 | 21 | 46.67 |
CCCC(=O)NC(=S)NC=CCC | CCC=CNC(=S)NC(=O)CCC | false | CCCCCC(C)CC(C)CCC | 200.307 | 58.2154 | 1.7009 | 2 | 2 | 29 | 41.13 |
|
CC1=COCS(=O)(=O)C(C)(O)C1=C | C=C1C(C)=COCS(=O)(=O)C1(C)O | false | CC1CCCC(C)(C)C(C)(C)C1C | C=C1C=COCS(=O)(=O)C1 | 204.247 | 48.3926 | 0.5574 | 4 | 1 | 25 | 63.6 |
NC(=S)NNCC1=CC(=O)NC1=C | C=C1NC(=O)C=C1CNNC(N)=S | false | CC(C)CCCC1CC(C)CC1C | C=C1C=CC(=O)N1 | 198.251 | 53.2895 | -1.1059 | 3 | 4 | 23 | 79.18 |
CC1NC2=C(SN=C12)N=CNC=O | CC1Nc2c1nsc2N=CNC=O | false | CCCCCC1CCC2C(C)CC12 | c1snc2c1NC2 | 196.235 | 51.5034 | 1.0354 | 5 | 2 | 21 | 66.38 |
CCC1(C)N(O)C(=NS1(=O)=O)C#N | CCC1(C)N(O)C(C#N)=NS1(=O)=O | false | CCC1CC(C)(C)C(C)(CC)C1C | O=S1(=O)CNC=N1 | 203.223 | 44.2893 | 0.06928 | 5 | 1 | 22 | 93.76 |
CC1=C(CON1)C(=N)CS(N)(=O)=O | CC1=C(C(=N)CS(N)(=O)=O)CON1 | false | CC1CCCC1C(C)CC(C)(C)C | C1=CNOC1 | 205.239 | 47.4886 | -0.89653 | 5 | 3 | 24 | 105.27 |
ON=C1CCC2=C(N1)SC(=C2)C#N | N#Cc1cc2c(s1)NC(=NO)CC2 | false | CCC1CCC2CC(CC)CC2C1 | N=C1CCc2ccsc2N1 | 193.231 | 50.1992 | 1.76558 | 4 | 2 | 20 | 68.41 |
CNC(=NC)C(C)C(O)S(N)(=O)=O | CN=C(NC)C(C)C(O)S(N)(=O)=O | false | CCC(CC)C(C)C(C)C(C)(C)C | 209.271 | 50.6967 | -1.5229 | 4 | 3 | 28 | 104.78 |
|
CC1(C=CC=C1)C(O)S(=O)(=O)NN | CC1(C(O)S(=O)(=O)NN)C=CC=C1 | false | CCC(C)(C)C(C)C1(C)CCCC1 | C1=CCC=C1 | 204.251 | 48.6367 | -0.7698 | 4 | 3 | 25 | 92.42 |
OCC1CC1C1OS(=O)(=O)C2NC12 | O=S1(=O)OC(C2CC2CO)C2NC21 | false | CCC1CC1C1CC(C)(C)C2CC12 | O=S1(=O)OC(C2CC2)C2NC21 | 205.235 | 43.1873 | -1.3587 | 5 | 2 | 24 | 85.54 |
NN=C1C=CC2CNS(=O)(=O)C1C2 | NN=C1C=CC2CNS(=O)(=O)C1C2 | true | CCC1CCC2CCC(C)(C)C1C2 | N=C1C=CC2CNS(=O)(=O)C1C2 | 201.251 | 49.5799 | -0.8212 | 4 | 2 | 24 | 84.55 |
CN1N=NC2=C1C1=CC(Cl)=CN1C2 | Cn1nnc2c1-c1cc(Cl)cn1C2 | false | CC1CC2CC3CCC(C)C3C2C1 | c1cc2n(c1)Cc1nn[nH]c1-2 | 194.625 | 48.541 | 1.2987 | 4 | 0 | 20 | 35.64 |
CC1CC1C1OCC(C)NS1(=O)=O | CC1COC(C2CC2C)S(=O)(=O)N1 | false | CC1CCC(C2CC2C)C(C)(C)C1 | O=S1(=O)NCCOC1C1CC1 | 205.279 | 48.5285 | 0.3066 | 3 | 1 | 28 | 55.4 |
CC12CS(=O)(=O)OC(=N)NCC1N2 | CC12CS(=O)(=O)OC(=N)NCC1N2 | true | CC1CCC2CC2(C)CC(C)(C)C1 | N=C1NCC2NC2CS(=O)(=O)O1 | 205.239 | 45.9299 | -1.39873 | 5 | 3 | 24 | 101.19 |
C=C1OCOC1C1=CSC=C1C=O | C=C1OCOC1c1cscc1C=O | false | CCC1CCCC1C1CCCC1C | C=C1OCOC1c1ccsc1 | 196.227 | 48.6245 | 2.1197 | 4 | 0 | 21 | 35.53 |
CC(CCO)(NNS(N)(=O)=O)C#N | CC(C#N)(CCO)NNS(N)(=O)=O | false | CCCC(C)(CC)CCC(C)(C)C | 208.243 | 45.0994 | -2.05122 | 5 | 4 | 25 | 128.24 |
|
CCC1=NC(C)=C(Cl)C(=NO)N=C1 | CCc1cnc(=NO)c(Cl)c(C)n1 | false | CCC1CCC(CC)C(C)C(C)C1 | N=c1ccnccn1 | 199.641 | 48.5065 | 1.29072 | 4 | 1 | 23 | 58.37 |
CN1OCC2=C(SC=C2C)C1=NN | Cc1csc2c1CON(C)C2=NN | false | CCC1C(C)CCC2C(C)CCC12 | N=C1NOCc2ccsc21 | 197.263 | 52.3324 | 1.05382 | 4 | 1 | 24 | 50.85 |
CC1=C2NC(=N)NN2S(=O)(=O)C1=C | C=C1C(C)=C2NC(=N)NN2S1(=O)=O | false | CC1CC2C(C)C(C)C(C)(C)C2C1 | C=C1C=C2NC(=N)NN2S1(=O)=O | 200.223 | 46.5969 | -0.58043 | 3 | 3 | 21 | 85.29 |
CC1CCC2(CN(N)S2(=O)=O)NC1 | CC1CCC2(CN(N)S2(=O)=O)NC1 | true | CC1CCC2(CC1)CC(C)C2(C)C | O=S1(=O)NCC12CCCCN2 | 205.283 | 48.9449 | -0.7787 | 4 | 2 | 28 | 75.43 |
NN1C2CC2CCNS(=O)(=O)C1=N | N=C1N(N)C2CC2CCNS1(=O)=O | false | CC1C2CC2CCCC(C)(C)C1C | N=C1NC2CC2CCNS1(=O)=O | 204.255 | 47.1876 | -1.19153 | 4 | 3 | 25 | 99.28 |
CN(C)C1(C)C(=C)C=CNS1(=O)=O | C=C1C=CNS(=O)(=O)C1(C)N(C)C | false | CC(C)C1(C)C(C)CCCC1(C)C | C=C1C=CNS(=O)(=O)C1 | 202.279 | 52.4275 | 0.2671 | 3 | 1 | 27 | 49.41 |
CC12ON=CCCC1=COS2(=O)=O | CC12ON=CCCC1=COS2(=O)=O | true | CC1(C)CCC2CCCCCC21C | O=S1(=O)OC=C2CCC=NOC21 | 203.219 | 45.3038 | 0.7427 | 5 | 0 | 22 | 64.96 |
C=C1CCOS(=O)(=O)C(CO1)C#C | C#CC1COC(=C)CCOS1(=O)=O | false | CCC1CCC(C)CCCC1(C)C | C=C1CCOS(=O)(=O)CCO1 | 202.231 | 47.2018 | 0.2686 | 4 | 0 | 23 | 52.6 |
CN=C1CS(=O)(=O)C=CNNC=C1 | CN=C1C=CNNC=CS(=O)(=O)C1 | false | CCC1CCCCCCC(C)(C)C1 | N=C1C=CNNC=CS(=O)(=O)C1 | 201.251 | 51.6972 | -0.4353 | 5 | 2 | 24 | 70.56 |
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