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=C1OCCC2N(CS2(=O)=O)C1=O | C=C1OCCC2N(CS2(=O)=O)C1=O | true | CC1CCCC2C(CC2(C)C)C1C | C=C1OCCC2N(CS2(=O)=O)C1=O | 203.219 | 44.1298 | -0.539 | 4 | 0 | 22 | 63.68 |
NC(=S)NOCC12CC1CNC2=N | N=C1NCC2CC12CONC(N)=S | false | CC(C)CCCC12CC1CCC2C | N=C1NCC2CC12 | 200.267 | 52.1425 | -0.66203 | 3 | 4 | 25 | 83.16 |
O=COC1CC2=C(SN=C2)C2OC12 | O=COC1Cc2cnsc2C2OC12 | false | CCCC1CC2CCCC2C2CC12 | c1nsc2c1CCC1OC21 | 197.215 | 44.369 | 0.6807 | 5 | 0 | 20 | 51.72 |
CCC=C1CCNN2C(=O)SC=C12 | CCC=C1CCNn2c1csc2=O | false | CCCC1CCCC2C(C)CCC12 | C=C1CCNn2c1csc2=O | 196.275 | 55.6917 | 1.6504 | 4 | 1 | 25 | 34.03 |
O=S1(=O)OCC2N=CN(C12)N1CC1 | O=S1(=O)OCC2N=CN(N3CC3)C21 | false | CC1(C)CCC2CCC(C3CC3)C21 | O=S1(=O)OCC2N=CN(N3CC3)C21 | 203.223 | 44.3518 | -1.3844 | 6 | 0 | 22 | 61.98 |
CC1CNC(=S)N1C(=CN)C=NO | CC1CNC(=S)N1C(C=NO)=CN | false | CCCC(CC)C1C(C)CCC1C | S=C1NCCN1 | 200.267 | 54.4506 | -0.1749 | 4 | 3 | 25 | 73.88 |
CC(C)C1C2OCS(=O)(=O)CC12C | CC(C)C1C2OCS(=O)(=O)CC21C | false | CC(C)C1C2CCC(C)(C)CC21C | O=S1(=O)COC2CC2C1 | 204.291 | 49.9618 | 1.0496 | 3 | 0 | 29 | 43.37 |
C1CC=NOCOC2=CC(N1)=NS2 | C1=NOCOc2cc(ns2)NCC1 | false | C1CCCCC2CCC(CCC1)C2 | C1=NOCOc2cc(ns2)NCC1 | 199.235 | 50.2927 | 1.2974 | 6 | 1 | 22 | 55.74 |
OC1COC(C(C#C)C#C)S1(=O)=O | C#CC(C#C)C1OCC(O)S1(=O)=O | false | CCC(CC)C1CCC(C)C1(C)C | O=S1(=O)CCOC1 | 200.215 | 45.8226 | -1.0415 | 4 | 1 | 21 | 63.6 |
OC(=O)C1NC1C1OC2=CSN=C12 | O=C(O)C1NC1C1Oc2csnc21 | false | CC(C)C1CC1C1CC2CCCC21 | c1snc2c1OC2C1CN1 | 198.203 | 43.8305 | 0.0016 | 5 | 2 | 19 | 81.36 |
CC1(C2CN2)C(N)CCNS1(=O)=O | CC1(C2CN2)C(N)CCNS1(=O)=O | true | CC1CCCC(C)(C)C1(C)C1CC1 | O=S1(=O)NCCCC1C1CN1 | 205.283 | 49.7106 | -1.6327 | 4 | 3 | 28 | 94.13 |
CC1C2CC(C2)C2=C(CN)SC=C12 | CC1c2csc(CN)c2C2CC1C2 | false | CCC1CCC2C(C)C3CC(C3)C12 | c1scc2c1CC1CC2C1 | 193.315 | 56.0904 | 2.8175 | 2 | 1 | 28 | 26.02 |
CCCC=CNC(=O)C1=NN=CS1 | CCCC=CNC(=O)c1nncs1 | false | CCCCCCC(C)C1CCCC1 | c1nncs1 | 197.263 | 51.4232 | 1.5817 | 4 | 1 | 24 | 54.88 |
COC=NN1CCCCOS1(=O)=O | COC=NN1CCCCOS1(=O)=O | true | CCCCC1CCCCCC1(C)C | O=S1(=O)NCCCCO1 | 208.239 | 46.3128 | -0.0667 | 5 | 0 | 25 | 68.2 |
CC1(COC=C)OC1(C)S(C)(=O)=O | C=COCC1(C)OC1(C)S(C)(=O)=O | false | CCCCC1(C)CC1(C)C(C)(C)C | C1CO1 | 206.263 | 48.8878 | 0.6962 | 4 | 0 | 27 | 55.9 |
CC1=COC2=C1S(=O)(=O)COC2=C | C=C1OCS(=O)(=O)c2c(C)coc21 | false | CC1CCC(C)(C)C2C(C)CCC12 | C=C1OCS(=O)(=O)c2ccoc21 | 200.215 | 45.6168 | 1.32012 | 4 | 0 | 21 | 56.51 |
CN1SC2=C(C3CN3C2C=C)C1=O | C=CC1c2sn(C)c(=O)c2C2CN12 | false | CCC1C2CC2C2C(C)C(C)CC12 | O=c1[nH]sc2c1C1CN1C2 | 194.259 | 51.945 | 1.0442 | 4 | 0 | 23 | 25.01 |
NC(C1CCCC1)C1=NSC=C1O | NC(c1nscc1O)C1CCCC1 | false | CC1CCCC1C(C)C1CCCC1 | c1cc(CC2CCCC2)ns1 | 198.291 | 52.6652 | 2.0387 | 4 | 2 | 27 | 59.14 |
CC1OC(=O)C2=C1N(N)S(=O)(=O)C2 | CC1OC(=O)C2=C1N(N)S(=O)(=O)C2 | true | CC1CC(C)C2C1CC(C)(C)C2C | O=C1OCC2=C1CS(=O)(=O)N2 | 204.207 | 42.3932 | -1.2951 | 5 | 1 | 21 | 89.7 |
CC1(C)C2CC1C(C)(N)S(=O)(=O)O2 | CC1(C)C2CC1C(C)(N)S(=O)(=O)O2 | true | CC1(C)C2CC1C(C)(C)C(C)(C)C2 | O=S1(=O)CC2CC(C2)O1 | 205.279 | 48.2732 | 0.436 | 4 | 1 | 28 | 69.39 |
OC1CCCC(=CC1)C1=NC=NS1 | OC1CC=C(c2ncns2)CCC1 | false | CC1CCCC(C2CCCC2)CC1 | C1=C(c2ncns2)CCCCC1 | 196.275 | 52.3608 | 1.8564 | 4 | 1 | 25 | 46.01 |
OC(C1=CC=NS1)C1(CCC1)C=C | C=CC1(C(O)c2ccns2)CCC1 | false | CCC1(C(C)C2CCCC2)CCC1 | c1cc(CC2CCC2)sn1 | 195.287 | 53.5548 | 2.5328 | 3 | 1 | 26 | 33.12 |
CCC1=C(SN(O)C1=NO)C(C)=C | C=C(C)c1sn(O)c(=NO)c1CC | false | CCC1C(C)CC(C(C)C)C1CC | N=c1ccs[nH]1 | 200.263 | 50.929 | 1.6723 | 5 | 2 | 25 | 57.75 |
CCC1=CSC(=NC(=N)NC)N1O | CCc1csc(=NC(=N)NC)n1O | false | CCC(C)CC1CCC(CC)C1C | N=c1[nH]ccs1 | 200.267 | 51.2209 | 0.40417 | 4 | 3 | 25 | 73.4 |
CN1C2CC34CC2C1C3NC(=S)N4 | CN1C2CC34CC2C1C3NC(=S)N4 | true | CC1CC2C3C(C)C4CC2(C1)CC43 | S=C1NC2C3NC4CC2(CC43)N1 | 195.291 | 53.4514 | -0.3223 | 2 | 2 | 26 | 27.3 |
NC(C=C)S(=O)(=O)ONC(=O)C=C | C=CC(=O)NOS(=O)(=O)C(N)C=C | false | CCC(C)CCC(C)(C)C(C)CC | 206.223 | 46.5169 | -0.9792 | 5 | 2 | 23 | 98.49 |
|
CN1CCCC2=CC(=NS2)N=C1C | CC1=Nc2cc(sn2)CCCN1C | false | CC1CCCC2CCC(C2)CC1C | C1=Nc2cc(sn2)CCCN1 | 195.291 | 55.834 | 2.071 | 4 | 0 | 26 | 28.49 |
NS(=O)(=O)N1CCC(=O)CCC1=O | NS(=O)(=O)N1CCC(=O)CCC1=O | true | CC1CCC(C)C(C(C)(C)C)CC1 | O=C1CCNC(=O)CC1 | 206.223 | 43.6782 | -1.2285 | 4 | 1 | 23 | 97.54 |
OC=C1CCOC2=CSC(=C2)C=C1 | OC=C1C=Cc2cc(cs2)OCC1 | false | CCC1CCCC2CCC(CC1)C2 | C=C1C=Cc2cc(cs2)OCC1 | 194.255 | 54.1768 | 2.9857 | 3 | 1 | 23 | 29.46 |
CCC1CCC#CCNC(=S)NC1 | CCC1CCC#CCNC(=S)NC1 | true | CCC1CCCCCCC(C)CC1 | S=C1NCC#CCCCCN1 | 196.319 | 59.3944 | 1.2739 | 1 | 2 | 29 | 24.06 |
CC1CS(=O)(=O)C2=C1CNN2C=N | CC1CS(=O)(=O)C2=C1CNN2C=N | true | CCC1CCC2C(C)CC(C)(C)C12 | O=S1(=O)CCC2=C1NNC2 | 201.251 | 48.6022 | -0.31023 | 4 | 2 | 24 | 73.26 |
CCN=CNNS(=O)(=O)C(=O)C=O | CCN=CNNS(=O)(=O)C(=O)C=O | true | CCCCCCC(C)(C)C(C)CC | 207.211 | 45.2952 | -1.8159 | 5 | 2 | 22 | 104.7 |
|
CC(N)(C1=CC=CC1)C1=NN=CS1 | CC(N)(C1=CC=CC1)c1nncs1 | false | CC(C)(C1CCCC1)C1CCCC1 | C1=CCC(Cc2nncs2)=C1 | 193.275 | 53.2884 | 1.5983 | 4 | 1 | 24 | 51.8 |
CC1=CC(Cl)=CC=C1C1=NON=N1 | Cc1cc(Cl)ccc1-c1nnon1 | false | CC1CCC(C2CCCC2)C(C)C1 | c1ccc(-c2nnon2)cc1 | 195.609 | 47.276 | 2.09342 | 4 | 0 | 19 | 51.81 |
O=C1CS(=O)(=O)C23C=CCC2NC13 | O=C1CS(=O)(=O)C23C=CCC2NC13 | true | CC1CC(C)(C)C23CCCC2CC13 | O=C1CS(=O)(=O)C23C=CCC2NC13 | 199.231 | 45.9935 | -0.977 | 4 | 1 | 22 | 63.24 |
CC12CC(NC(=S)NC=N1)C2C#N | CC12CC(NC(=S)NC=N1)C2C#N | true | CCC1C2CC(C)CCCC1(C)C2 | S=C1NC=NC2CC(C2)N1 | 194.263 | 53.2744 | 0.16318 | 3 | 2 | 23 | 60.21 |
C=C1C=CCON=CC2=NC1=CS2 | C=C1C=CCON=Cc2nc1cs2 | false | CC1CCCCCCC2CCC1C2 | C=C1C=CCON=Cc2nc1cs2 | 192.243 | 53.834 | 2.0766 | 4 | 0 | 21 | 34.48 |
ON=C1CC2CNC1C(O)S2(=O)=O | O=S1(=O)C2CNC(C(=NO)C2)C1O | false | CCC1CC2CCC1C(C)C2(C)C | N=C1CC2CNC1CS2(=O)=O | 206.223 | 44.3438 | -1.7061 | 6 | 3 | 23 | 98.99 |
CC#CC1=CC(CC#N)=C(CO)S1 | CC#Cc1cc(CC#N)c(CO)s1 | false | CCCC1CC(CC)C(CCC)C1 | c1ccsc1 | 191.255 | 52.1108 | 1.67788 | 3 | 1 | 22 | 44.02 |
CCCCNS(=O)(=O)COCCC | CCCCNS(=O)(=O)COCCC | true | CCCCCC(C)(C)CCCCC | 209.311 | 52.9405 | 1.09 | 3 | 1 | 32 | 55.4 |
|
CNC1=NC(OC)=C(O1)S(N)(=O)=O | CNc1nc(OC)c(S(N)(=O)=O)o1 | false | CCC1CC(CC)C(C(C)(C)C)C1 | c1cocn1 | 207.211 | 43.9749 | -0.6277 | 6 | 2 | 22 | 107.45 |
OCC1=C(SC(C=C)=C1Cl)C1CN1 | C=Cc1sc(C2CN2)c(CO)c1Cl | false | CCC1CC(C2CC2)C(CC)C1C | c1csc(C2CN2)c1 | 215.705 | 56.0865 | 2.1811 | 3 | 2 | 23 | 42.17 |
NC1=CC(=O)C(O)(C1)C1=NN=CS1 | NC1=CC(=O)C(O)(c2nncs2)C1 | false | CC1CC(C)C(C)(C2CCCC2)C1 | O=C1C=CCC1c1nncs1 | 197.219 | 45.7002 | -0.4589 | 6 | 2 | 20 | 89.1 |
NS(=O)(=O)C1=CC(CC=C)C(O)C1 | C=CCC1C=C(S(N)(=O)=O)CC1O | false | CCCC1CC(C(C)(C)C)CC1C | C1=CCCC1 | 203.263 | 50.118 | 0.1157 | 3 | 2 | 26 | 80.39 |
CN1C=C(C)C(Cl)=C1COC1CC1 | Cc1cn(C)c(COC2CC2)c1Cl | false | CC1CC(C)C(CCC2CC2)C1C | c1c[nH]c(COC2CC2)c1 | 199.681 | 52.971 | 2.66592 | 2 | 0 | 27 | 14.16 |
CC1OC2CCC1C1=CSN=C1O2 | CC1OC2CCC1c1csnc1O2 | false | CC1CC2CCC1C1CCCC1C2 | c1snc2c1C1CCC(OC1)O2 | 197.259 | 49.052 | 2.1441 | 4 | 0 | 24 | 31.35 |
OC1(CN2N=CCC12)C1=CSN=C1 | OC1(c2cnsc2)CN2N=CCC21 | false | CC1(C2CCCC2)CC2CCCC21 | C1=NN2CC(c3cnsc3)C2C1 | 195.247 | 49.6138 | 0.4044 | 5 | 1 | 22 | 48.72 |
CCC1(CCS1(=O)=O)C(=O)C1CC1 | CCC1(C(=O)C2CC2)CCS1(=O)=O | false | CCC1(C(C)C2CC2)CCC1(C)C | O=C(C1CC1)C1CCS1(=O)=O | 202.275 | 49.1568 | 0.9328 | 3 | 0 | 27 | 51.21 |
NCC=C(C1CC1)C1=CNC(=O)S1 | NCC=C(c1c[nH]c(=O)s1)C1CC1 | false | CCCC(C1CC1)C1CCC(C)C1 | C=C(c1c[nH]c(=O)s1)C1CC1 | 196.275 | 54.6951 | 1.1885 | 3 | 2 | 25 | 58.88 |
CC1=CC(N)CC1C1=NC(=O)NS1 | CC1=CC(N)CC1c1nc(=O)[nH]s1 | false | CC1CCC(C2CC(C)CC2C)C1 | O=c1nc(C2C=CCC2)s[nH]1 | 197.263 | 51.8251 | 0.5923 | 4 | 2 | 24 | 71.77 |
CC(C=CC1=CC(=N)SN1)C1CN1 | CC(C=Cc1cc(=N)s[nH]1)C1CN1 | false | CC1CCC(CCC(C)C2CC2)C1 | N=c1cc(C=CCC2CN2)[nH]s1 | 195.291 | 54.5131 | 1.17677 | 3 | 3 | 26 | 61.58 |
CC1CC(CC1(C)NC(N)=S)C=O | CC1CC(C=O)CC1(C)NC(N)=S | false | CCC1CC(C)C(C)(CC(C)C)C1 | C1CCCC1 | 200.307 | 56.2781 | 0.8233 | 2 | 2 | 29 | 55.12 |
COC(C)(C)C1NC(=S)N(N)C1=O | COC(C)(C)C1NC(=S)N(N)C1=O | true | CCC(C)(C)C1CC(C)C(C)C1C | O=C1CNC(=S)N1 | 203.267 | 51.6431 | -0.6296 | 4 | 2 | 26 | 67.59 |
OS(=O)(=O)C(=O)CN1CCNC1=N | N=C1NCCN1CC(=O)S(=O)(=O)O | false | CC1CCCC1CC(C)C(C)(C)C | N=C1NCCN1 | 207.211 | 43.858 | -1.75923 | 4 | 3 | 22 | 110.56 |
NC1CNC(=S)NNC1(CO)C=C | C=CC1(CO)NNC(=S)NCC1N | false | CCC1(CC)CCC(C)CCC1C | S=C1NCCCNN1 | 202.283 | 54.8613 | -1.7869 | 4 | 5 | 27 | 82.34 |
OC1CN(CC2=CCCS2(=O)=O)C1 | O=S1(=O)CCC=C1CN1CC(O)C1 | false | CC1CC(CC2CCCC2(C)C)C1 | O=S1(=O)CCC=C1CN1CCC1 | 203.263 | 48.9336 | -0.6347 | 4 | 1 | 26 | 57.61 |
O=S1(=O)OCC11NN=C2NCCC12 | O=S1(=O)OCC12NN=C1NCCC12 | false | CC1(C)CCC12CCC1CCCC12 | O=S1(=O)OCC12NN=C1NCCC12 | 203.223 | 44.2832 | -1.4311 | 6 | 2 | 22 | 79.79 |
CC1=C(SC(C(=O)C#C)=C1N)C#N | C#CC(=O)c1sc(C#N)c(C)c1N | false | CCC(C)C1CC(CC)C(C)C1C | c1ccsc1 | 190.227 | 51.3469 | 1.3263 | 4 | 1 | 19 | 66.88 |
CC12CCC(C1)(C=C2)C1=NSC=N1 | CC12C=CC(c3ncsn3)(CC1)C2 | false | CC12CCC(C3CCCC3)(CC1)C2 | C1=CC2(c3ncsn3)CCC1C2 | 192.287 | 52.685 | 2.5359 | 3 | 0 | 25 | 25.78 |
OCC1=NC2=C(SC=C2)C(O)CN1 | OCC1=Nc2ccsc2C(O)CN1 | false | CCC1CCC(C)C2CCCC2C1 | C1=Nc2ccsc2CCN1 | 198.247 | 51.4623 | 0.407 | 5 | 3 | 23 | 64.85 |
O=C1CCC2=C1C1CC(C2)S1(=O)=O | O=C1CCC2=C1C1CC(C2)S1(=O)=O | true | CC1CCC2CC3CC(C12)C3(C)C | O=C1CCC2=C1C1CC(C2)S1(=O)=O | 198.243 | 46.9968 | 0.6053 | 3 | 0 | 23 | 51.21 |
NN1C=CC(=C1O)C1=C(N)SC=C1 | Nc1sccc1-c1ccn(N)c1O | false | CC1CCC(C2CCCC2C)C1C | c1cc(-c2ccsc2)c[nH]1 | 195.247 | 53.9726 | 1.2182 | 5 | 3 | 22 | 77.2 |
ClC1=CSC2=C1NN1CCC1C2=C | C=C1c2scc(Cl)c2NN2CCC12 | false | CC1CCC2C(C)C3CCC3CC12 | C=C1c2sccc2NN2CCC12 | 212.705 | 57.0967 | 2.8295 | 3 | 1 | 22 | 15.27 |
CNCC1=COS(=O)(=O)C=NOC1 | CNCC1=COS(=O)(=O)C=NOC1 | true | CCCC1CCCCC(C)(C)CC1 | O=S1(=O)C=NOCC=CO1 | 206.223 | 46.4585 | -0.5904 | 6 | 1 | 23 | 76.99 |
CCC12NCC1S(=O)(=O)COC=C2 | CCC12C=COCS(=O)(=O)C1CN2 | false | CCC12CCCCC(C)(C)C1CC2 | O=S1(=O)COC=CC2NCC21 | 203.263 | 48.8245 | 0.0232 | 4 | 1 | 26 | 55.4 |
NC1=CS(=O)(=O)C(CO)C(=O)NC1 | NC1=CS(=O)(=O)C(CO)C(=O)NC1 | true | CCC1C(C)CCC(C)CC1(C)C | O=C1CS(=O)(=O)C=CCN1 | 206.223 | 45.0737 | -2.308 | 5 | 3 | 23 | 109.49 |
CN=C1NC(OC(=C)C=NN)=CS1 | C=C(C=NN)Oc1csc(=NC)[nH]1 | false | CCCC(C)CC1CCC(CC)C1 | N=c1[nH]ccs1 | 198.251 | 52.6041 | 0.4437 | 5 | 2 | 23 | 75.76 |
CCC1(O)C(=C)CC2=C1SC(C)=C2 | C=C1Cc2cc(C)sc2C1(O)CC | false | CCC1(C)C(C)CC2CC(C)CC21 | C=C1Cc2ccsc2C1 | 194.299 | 56.0878 | 2.76642 | 2 | 1 | 27 | 20.23 |
CC1CC=C(CO)CNC(=S)N1N | CC1CC=C(CO)CNC(=S)N1N | true | CCC1CCC(C)C(C)C(C)CC1 | S=C1NCC=CCCN1 | 201.295 | 55.8749 | -0.2525 | 3 | 3 | 28 | 61.52 |
NCC1CC(COS(=O)(=O)NO)N1 | NCC1CC(COS(=O)(=O)NO)N1 | true | CCC1CC(CCC(C)(C)CC)C1 | C1CNC1 | 211.243 | 44.1771 | -2.0842 | 6 | 4 | 26 | 113.68 |
ON=C1SN=C(C=C)N1C=CC#C | C#CC=Cn1c(C=C)nsc1=NO | false | CCCCC1C(CC)CCC1CC | N=c1[nH]cns1 | 193.231 | 51.7075 | 0.9814 | 5 | 1 | 20 | 50.41 |
CN(C)C(=S)N(C=O)C1=CSN=C1 | CN(C)C(=S)N(C=O)c1cnsc1 | false | CCC(C1CCCC1)C(C)C(C)C | c1cnsc1 | 215.303 | 56.942 | 0.9524 | 4 | 0 | 22 | 36.44 |
CNN1C(=C)C=C(NC1=S)C(C)=C | C=C(C)C1=CC(=C)N(NC)C(=S)N1 | false | CCC1C(C)CC(C(C)C)CC1C | C=C1C=CNC(=S)N1 | 195.291 | 58.6694 | 1.2846 | 2 | 2 | 26 | 27.3 |
CCC1=CNC(=S)NCCC(=C)C1 | C=C1CCNC(=S)NC=C(CC)C1 | false | CCC1CCC(C)CCCC(C)C1 | C=C1CC=CNC(=S)NCC1 | 196.319 | 60.4844 | 2.0944 | 1 | 2 | 29 | 24.06 |
COC=C(C)C1=C(N)C=C(S1)C=O | COC=C(C)c1sc(C=O)cc1N | false | CCCC(C)C1CC(CC)CC1C | c1ccsc1 | 197.259 | 54.7789 | 2.15 | 4 | 1 | 24 | 52.32 |
CC12CS(=O)(=O)NN=CN1C2C#C | C#CC1N2C=NNS(=O)(=O)CC12C | false | CCC1C2CCCC(C)(C)CC12C | O=S1(=O)CC2CN2C=NN1 | 199.235 | 48.2795 | -1.0612 | 4 | 1 | 22 | 61.54 |
O=S1(=O)N=CC2=NCC=CC=NN12 | O=S1(=O)N=CC2=NCC=CC=NN21 | false | CC1(C)CCC2CCCCCCC21 | O=S1(=O)N=CC2=NCC=CC=NN21 | 198.207 | 49.1848 | -0.4283 | 4 | 0 | 19 | 74.46 |
NN1C(=C)C(=C)C2CN=CN2C1=S | C=C1C(=C)N(N)C(=S)N2C=NCC12 | false | CC1C(C)C(C)C2CCCC2C1C | C=C1NC(=S)N2C=NCC2C1=C | 194.263 | 55.8904 | 0.243 | 3 | 1 | 23 | 44.86 |
CN(C(N)=S)C(C)=CCCCC#C | C#CCCCC=C(C)N(C)C(N)=S | false | CCCCCCC(C)C(C)C(C)C | 196.319 | 60.9894 | 1.8691 | 1 | 1 | 29 | 29.26 |
|
C=C1OCS(=O)(=O)C1=CNCC=O | C=C1OCS(=O)(=O)C1=CNCC=O | true | CCCCCC1C(C)CCC1(C)C | C=C1OCS(=O)(=O)C1=C | 203.219 | 46.1615 | -0.4675 | 5 | 1 | 22 | 72.47 |
ON=C1N(C=O)C=CC(Cl)=C1C#C | C#Cc1c(Cl)ccn(C=O)c1=NO | false | CCC1CCC(C)C(CC)C1CC | N=c1cccc[nH]1 | 196.593 | 46.875 | 0.451 | 4 | 1 | 18 | 54.59 |
CC1NC(C2CN2)C2=C1SN=C2N | CC1NC(C2CN2)c2c(N)nsc21 | false | CC1CC(C2CC2)C2C(C)CCC12 | c1nsc2c1C(C1CN1)NC2 | 196.279 | 52.6088 | 0.4024 | 5 | 3 | 25 | 72.88 |
COC1C=NN2C(C#C)S(=O)(=O)C12 | C#CC1N2N=CC(OC)C2S1(=O)=O | false | CCC1CCC2C(CC)C(C)(C)C12 | O=S1(=O)CN2N=CCC21 | 200.219 | 46.4568 | -0.9834 | 5 | 0 | 21 | 58.97 |
CC1=C(O)C2=C(N1)N(C=C2Cl)N=C | C=Nn1cc(Cl)c2c(O)c(C)[nH]c21 | false | CCC1CC(C)C2C(C)C(C)CC12 | c1cc2cc[nH]c2[nH]1 | 197.625 | 52.6475 | 2.10052 | 3 | 2 | 21 | 53.31 |
OCC1=C2N3C=C(O)N=C3C2=NS1 | OCc1snc2c1-n1cc(O)nc1-2 | false | CCC1CCC2C3CC(C)CC3C12 | c1cn2c(n1)-c1nscc1-2 | 195.203 | 45.8176 | 0.5071 | 6 | 2 | 18 | 71.17 |
CN1CC2CC(CO)C2S(=O)(=O)N1 | CN1CC2CC(CO)C2S(=O)(=O)N1 | true | CCC1CC2CC(C)CC(C)(C)C12 | O=S1(=O)NNCC2CCC21 | 206.267 | 47.1563 | -1.2368 | 4 | 2 | 27 | 69.64 |
O=CCN1C2CCC1(C#C)S2(=O)=O | C#CC12CCC(N1CC=O)S2(=O)=O | false | CCCC1C2CCC1(CC)C2(C)C | O=S1(=O)C2CCC1N2 | 199.231 | 46.2758 | -0.6349 | 4 | 0 | 22 | 54.45 |
CC1=C2CC3CC3C=NN=C1SN2 | CC1=C2CC3CC3C=NN=C1SN2 | true | CC1C2CCCC3CC3CC1CC2 | C1=NN=C2C=C(CC3CC13)NS2 | 193.275 | 55.5677 | 1.9359 | 4 | 1 | 24 | 36.75 |
O=S1(=O)C2NC2COC2=NNC=C12 | O=S1(=O)c2c[nH]nc2OCC2NC21 | false | CC1(C)C2CCCC2CCC2CC21 | O=S1(=O)c2c[nH]nc2OCC2NC21 | 201.207 | 41.9802 | -1.1263 | 5 | 2 | 20 | 93.99 |
CCCC1(CN1)S(=O)(=O)NN=CC | CC=NNS(=O)(=O)C1(CCC)CN1 | false | CCCCC(C)(C)C1(CCC)CC1 | C1CN1 | 205.283 | 51.8632 | 0.0111 | 4 | 2 | 28 | 80.47 |
O=CC1C2CCN1CS(=O)(=O)CN2 | O=CC1C2CCN1CS(=O)(=O)CN2 | true | CCC1C2CCC1CC(C)(C)CC2 | O=S1(=O)CNC2CCN(C2)C1 | 204.251 | 46.7525 | -1.4388 | 5 | 1 | 25 | 66.48 |
CC1=NC2=C(S1)C1OCC=C1C=C2 | Cc1nc2c(s1)C1OCC=C1C=C2 | false | CC1CC2CCC3CCCC3C2C1 | C1=Cc2ncsc2C2OCC=C12 | 191.255 | 52.661 | 2.47602 | 3 | 0 | 22 | 22.12 |
COC1=NC(=O)C2=NCS(=O)(=O)N12 | COC1=NC(=O)C2=NCS(=O)(=O)N12 | true | CCC1CC(C)C2CCC(C)(C)C12 | O=C1N=CN2C1=NCS2(=O)=O | 203.179 | 42.5118 | -1.4696 | 5 | 0 | 18 | 88.4 |
CC(CS(C)(=O)=O)C(=CN)C(N)=N | CC(CS(C)(=O)=O)C(=CN)C(=N)N | false | CCC(C(C)C)C(C)CC(C)(C)C | 205.283 | 53.0593 | -0.55433 | 4 | 3 | 28 | 110.03 |
|
OC1CC(=O)C1CCC1=CN=CS1 | O=C1CC(O)C1CCc1cncs1 | false | CC1CC(C)C1CCC1CCCC1 | O=C1CCC1CCc1cncs1 | 197.259 | 49.5558 | 1.0256 | 4 | 1 | 24 | 50.19 |
CC1=C(CS(=O)(=O)CC(=O)C1)C=O | CC1=C(C=O)CS(=O)(=O)CC(=O)C1 | false | CCC1CC(C)(C)CC(C)CC1C | O=C1CC=CCS(=O)(=O)C1 | 202.231 | 47.0418 | -0.1106 | 4 | 0 | 23 | 68.28 |
CC(C1=NSN=N1)C(C)(C)C(O)=O | CC(c1nnsn1)C(C)(C)C(=O)O | false | CC(C)C(C)(C)C(C)C1CCCC1 | c1nnsn1 | 201.251 | 47.5358 | 1.1474 | 5 | 1 | 24 | 75.97 |
CC1=CSN=C1C1CC1CNC=N | Cc1csnc1C1CC1CNC=N | false | CCCCC1CC1C1CCCC1C | c1cc(C2CC2)ns1 | 195.291 | 54.4854 | 1.75169 | 3 | 2 | 26 | 48.77 |
CCC(=C)C1=C(N)N=C(S1)C=NN | C=C(CC)c1sc(C=NN)nc1N | false | CCCC1CC(C)C(C(C)CC)C1 | c1cscn1 | 196.279 | 57.6328 | 1.4411 | 5 | 2 | 25 | 77.29 |
NC1=C2C(=C)C3(CCC3)OC2=CS1 | C=C1c2c(csc2N)OC12CCC2 | false | CC1CCC2CC3(CCC3)C(C)C12 | C=C1c2cscc2OC12CCC2 | 193.271 | 54.9754 | 2.6586 | 3 | 1 | 24 | 35.25 |
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