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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1NC2C3OCC(O3)C2S1(=O)=O | CN1NC2C3OCC(O3)C2S1(=O)=O | true | CC1CC2C3CCC(C3)C2C1(C)C | O=S1(=O)NNC2C3OCC(O3)C21 | 206.223 | 42.0075 | -1.7415 | 5 | 1 | 23 | 67.87 |
O=C1SNN2C(CC#C)C=NN=C12 | C#CCC1C=NN=C2C(=O)SNN21 | false | CCCC1CCCC2C(C)CCC12 | O=C1SNN2CC=NN=C12 | 194.219 | 50.7377 | -0.2288 | 6 | 1 | 19 | 57.06 |
CC1C(NS1(=O)=O)C1=CNC=C1O | CC1C(c2c[nH]cc2O)NS1(=O)=O | false | CC1CCCC1C1CC(C)(C)C1C | O=S1(=O)CC(c2cc[nH]c2)N1 | 202.235 | 46.716 | 0.0829 | 3 | 3 | 23 | 82.19 |
CN(C)C(=O)NOC1=C(N)C=CS1 | CN(C)C(=O)NOc1sccc1N | false | CC(C)C(C)CCC1CCCC1C | c1ccsc1 | 201.251 | 51.5781 | 0.8953 | 4 | 2 | 24 | 67.59 |
CC(C(N)COS(N)(=O)=O)C(C)=C | C=C(C)C(C)C(N)COS(N)(=O)=O | false | CC(C)C(C)C(C)CCC(C)(C)C | 208.283 | 51.0126 | -0.254 | 4 | 2 | 29 | 95.41 |
|
C=C1CC2C(O1)C(=C)C1=C2N=CS1 | C=C1CC2c3ncsc3C(=C)C2O1 | false | CC1CC2C(C)C3CCCC3C2C1 | C=C1CC2c3ncsc3C(=C)C2O1 | 191.255 | 52.519 | 2.5561 | 3 | 0 | 22 | 22.12 |
CC1CN1C1=CC(Cl)=C(O1)N1CC1 | CC1CN1c1cc(Cl)c(N2CC2)o1 | false | CC1CC1C1CC(C)C(C2CC2)C1 | c1cc(N2CC2)oc1N1CC1 | 198.653 | 52.739 | 1.9615 | 3 | 0 | 24 | 19.16 |
CCS(=O)(=O)CN=C(NO)C1CN1 | CCS(=O)(=O)CN=C(NO)C1CN1 | true | CCC(CCC(C)(C)CC)C1CC1 | C1CN1 | 207.255 | 48.4757 | -1.2723 | 5 | 3 | 26 | 100.7 |
C1C=NOC11CN=C2SC=CN2O1 | C1=CN2OC3(CC=NO3)CN=C2S1 | false | C1CC2CCC3(CCCC3)CC2C1 | C1=CN2OC3(CC=NO3)CN=C2S1 | 197.219 | 48.882 | 0.91 | 6 | 0 | 20 | 46.42 |
CC1=C(Cl)C(C(O)=O)=C(O1)C(N)=N | Cc1oc(C(=N)N)c(C(=O)O)c1Cl | false | CC(C)C1CC(C)C(C)C1C(C)C | c1ccoc1 | 202.597 | 46.4304 | 1.22369 | 3 | 3 | 20 | 100.31 |
CC1=CC(O)C(CN)N(C1)C(N)=S | CC1=CC(O)C(CN)N(C(N)=S)C1 | false | CCC1C(C)CC(C)CC1C(C)C | C1=CCNCC1 | 201.295 | 56.0976 | -0.8199 | 3 | 3 | 28 | 75.51 |
CC1=CC2=NC(=NO)S(=O)(=O)N2C1 | CC1=CC2=NC(=NO)S(=O)(=O)N2C1 | true | CCC1CC2CC(C)CC2C1(C)C | N=C1N=C2C=CCN2S1(=O)=O | 201.207 | 46.0393 | -0.2646 | 4 | 1 | 20 | 82.33 |
C=NN1CC2ONC(=O)C2S1(=O)=O | C=NN1CC2ONC(=O)C2S1(=O)=O | true | CCC1CC2CCC(C)C2C1(C)C | O=C1NOC2CNS(=O)(=O)C12 | 205.195 | 41.9785 | -1.954 | 5 | 1 | 20 | 88.07 |
CC1C2=CSN=C2C(C)=NNC1=O | CC1=NNC(=O)C(C)c2csnc21 | false | CC1CCC(C)C2CCCC2C1C | O=C1Cc2csnc2C=NN1 | 195.247 | 50.8827 | 1.1004 | 4 | 1 | 22 | 54.35 |
C#CC1=C2C(=CS1)C1=C2C=CN=N1 | C#Cc1scc2c1-c1ccnnc1-2 | false | CCC1CCC2C3CCCCC3C12 | c1cc2c(nn1)-c1cscc1-2 | 184.223 | 52.274 | 2.1668 | 3 | 0 | 17 | 25.78 |
S=C1NC=NC=CC2=NOC(N1)=C2 | S=C1NC=NC=Cc2cc(on2)N1 | false | CC1CCCCCC2CCC(C1)C2 | S=C1NC=NC=Cc2cc(on2)N1 | 194.219 | 53.3854 | 0.9736 | 4 | 2 | 19 | 62.45 |
CC(CC(=O)C#C)C1=CC(C)=CS1 | C#CC(=O)CC(C)c1cc(C)cs1 | false | CCC(C)CC(C)C1CCC(C)C1 | c1ccsc1 | 192.283 | 55.928 | 2.75242 | 2 | 0 | 25 | 17.07 |
CC(N1CCN=C1)C1=CC(O)=CS1 | CC(c1cc(O)cs1)N1C=NCC1 | false | CC1CCC(C(C)C2CCCC2)C1 | C1=NCCN1Cc1cccs1 | 196.275 | 54.4638 | 1.8586 | 4 | 1 | 25 | 35.83 |
NC(=N)C1NCC2=CCS(=O)(=O)C12 | N=C(N)C1NCC2=CCS(=O)(=O)C21 | false | CC(C)C1CCC2CCC(C)(C)C21 | O=S1(=O)CC=C2CNCC21 | 201.251 | 49.3626 | -1.38243 | 4 | 3 | 24 | 96.04 |
O=S1(=O)NCC2(CO1)OCC1NC21 | O=S1(=O)NCC2(CO1)OCC1NC12 | false | CC1(C)CCC2(CCC3CC32)CC1 | O=S1(=O)NCC2(CO1)OCC1NC12 | 206.223 | 42.2692 | -2.0396 | 5 | 2 | 23 | 86.57 |
CC1CNC(=S)N1CC(=O)CC#C | C#CCC(=O)CN1C(=S)NCC1C | false | CCCC(C)CC1C(C)CCC1C | S=C1NCCN1 | 196.275 | 55.2257 | 0.1574 | 2 | 1 | 25 | 32.34 |
ONC(=S)N1C=CCC=CS1(=O)=O | O=S1(=O)C=CCC=CN1C(=S)NO | false | CCC(C)C1CCCCCC1(C)C | O=S1(=O)C=CCC=CN1 | 220.275 | 51.176 | 0.313 | 4 | 2 | 21 | 69.64 |
C=C1CCCCOS(=O)(=O)NOC1 | C=C1CCCCOS(=O)(=O)NOC1 | true | CC1CCCCCC(C)(C)CCC1 | C=C1CCCCOS(=O)(=O)NOC1 | 207.251 | 46.9505 | 0.5091 | 4 | 1 | 26 | 64.63 |
CC(O)CN=CNC1=C(C)C=CS1 | Cc1ccsc1NC=NCC(C)O | false | CC(C)CCCCC1CCCC1C | c1ccsc1 | 198.291 | 57.7185 | 1.87752 | 3 | 2 | 27 | 44.62 |
N1C=C2N=NC(C3=NSC=C3)C2=C1 | c1cc(C2N=Nc3c[nH]cc32)ns1 | false | C1CCC(C2CCC3CCCC32)C1 | c1cc(C2N=Nc3c[nH]cc32)ns1 | 190.231 | 49.2657 | 2.6579 | 4 | 1 | 19 | 53.4 |
ON1C2CC(C2)NC(=N)OS1(=O)=O | N=C1NC2CC(C2)N(O)S(=O)(=O)O1 | false | CC1CC2CC(C2)C(C)C(C)(C)C1 | N=C1NC2CC(C2)NS(=O)(=O)O1 | 207.211 | 41.3027 | -0.99203 | 5 | 3 | 22 | 102.72 |
CCC=C(C)C1OC=NOS1(=O)=O | CCC=C(C)C1OC=NOS1(=O)=O | true | CCCC(C)C1CCCCC1(C)C | O=S1(=O)COC=NO1 | 205.235 | 47.4178 | 0.9887 | 5 | 0 | 24 | 64.96 |
CC(N)C1C(C)CC1C1=CSC=N1 | CC(N)C1C(C)CC1c1cscn1 | false | CC(C)C1C(C)CC1C1CCCC1 | c1nc(C2CCC2)cs1 | 196.319 | 55.7754 | 2.2299 | 3 | 1 | 29 | 38.91 |
OC1C(CN2C(=O)SN=C12)OC=C | C=COC1Cn2c(nsc2=O)C1O | false | CCCC1CC2C(C)CCC2C1C | O=c1snc2n1CCC2 | 200.219 | 46.4038 | -0.1195 | 6 | 1 | 21 | 64.35 |
COC1=CSN=C1C1CC(C)C=C1 | COc1csnc1C1C=CC(C)C1 | false | CCC1CCCC1C1CCC(C)C1 | C1=CC(c2ccsn2)CC1 | 195.287 | 54.328 | 2.8313 | 3 | 0 | 26 | 22.12 |
CCC1=C(OC)SC(CNC)=C1N | CCc1c(OC)sc(CNC)c1N | false | CCCC1CC(CC)C(CC)C1C | c1ccsc1 | 200.307 | 57.4251 | 1.6207 | 4 | 2 | 29 | 47.28 |
CC1=CC2=C(O)SC=C2N2CC2C1 | CC1=Cc2c(csc2O)N2CC2C1 | false | CC1CC2CC2C2CCC(C)C2C1 | C1=Cc2cscc2N2CC2C1 | 193.271 | 55.3858 | 2.4493 | 3 | 1 | 24 | 23.24 |
OCC1=NC2=C3CCN3SC2=NN1 | OCC1=NC2=C3CCN3SC2=NN1 | true | CCC1CCC2CC3CCC3C2C1 | C1=NC2=C3CCN3SC2=NN1 | 196.235 | 51.0315 | -0.127 | 6 | 2 | 21 | 60.22 |
O=S1(=O)C2CN2C=C1C1=CN=NS1 | O=S1(=O)C(c2cnns2)=CN2CC21 | false | CC1(C)C(C2CCCC2)CC2CC21 | O=S1(=O)C(c2cnns2)=CN2CC21 | 215.259 | 47.2998 | -0.0934 | 6 | 0 | 18 | 62.93 |
NCC1=CC(O)C2NNC(=S)NC12 | NCC1=CC(O)C2NNC(=S)NC12 | true | CCC1CC(C)C2CCC(C)CC12 | S=C1NNC2CC=CC2N1 | 200.267 | 52.7253 | -2.0345 | 4 | 5 | 25 | 82.34 |
CC(O)C(CCN)C1=COC=C1Cl | CC(O)C(CCN)c1cocc1Cl | false | CCCC(C(C)C)C1CCCC1C | c1ccoc1 | 203.669 | 51.8112 | 1.7462 | 3 | 2 | 27 | 59.39 |
NCCC(CO)(CO)NS(N)(=O)=O | NCCC(CO)(CO)NS(N)(=O)=O | true | CCCC(CC)(CC)CC(C)(C)C | 213.259 | 46.8169 | -3.1483 | 5 | 5 | 28 | 138.67 |
|
CC(=NCC1(C)CO1)N(O)C(N)=S | CC(=NCC1(C)CO1)N(O)C(N)=S | true | CC(C)C(C)C(C)CCC1(C)CC1 | C1CO1 | 203.267 | 52.7439 | 0.1285 | 4 | 2 | 26 | 74.38 |
CC(CNC(N)=S)=CC(=C)C(N)=N | C=C(C=C(C)CNC(N)=S)C(=N)N | false | CC(C)CCC(C)CC(C)C(C)C | 198.295 | 59.5992 | 0.25807 | 2 | 4 | 27 | 87.92 |
|
CS(=O)(=O)C1=COC(=C)C(O)C1=O | C=C1OC=C(S(C)(=O)=O)C(=O)C1O | false | CC1CCC(C(C)(C)C)C(C)C1C | C=C1CC(=O)C=CO1 | 204.203 | 44.1656 | -0.6537 | 5 | 1 | 21 | 80.67 |
ClC1=C2COC(=O)C=CNC1=NO2 | O=C1C=CNc2noc(c2Cl)CO1 | false | CC1CCCC2CCC(CC1)C2C | O=C1C=CNc2cc(on2)CO1 | 200.581 | 44.0717 | 1.3104 | 5 | 1 | 18 | 64.36 |
CC1OC2(COC2)CC2=C1SC=C2 | CC1OC2(COC2)Cc2ccsc21 | false | CC1CC2(CCC2)CC2CCCC12 | c1cc2c(s1)COC1(COC1)C2 | 196.271 | 51.073 | 2.1508 | 3 | 0 | 25 | 18.46 |
CNC1C2CCS(=O)(=O)C1(O)CN2 | CNC1C2CCS(=O)(=O)C1(O)CN2 | true | CCC1C2CCC(C)(C)C1(C)CC2 | O=S1(=O)CCC2CC1CN2 | 206.267 | 47.992 | -1.9467 | 5 | 3 | 27 | 78.43 |
CC1=C(C)N=C(O1)C1=CC(=N)SN1 | Cc1nc(-c2cc(=N)s[nH]2)oc1C | false | CC1CCC(C2CC(C)C(C)C2)C1 | N=c1cc(-c2ncco2)[nH]s1 | 195.247 | 49.4954 | 1.82751 | 4 | 2 | 22 | 65.67 |
CC1=CCC2C3CC3(C)NC(=S)N12 | CC1=CCC2C3CC3(C)NC(=S)N12 | true | CC1CCC2C1C(C)CC1(C)CC21 | S=C1NC2CC2C2CC=CN12 | 194.303 | 56.2467 | 1.6312 | 1 | 1 | 27 | 15.27 |
O=C1SN(C=N1)C1CC=CC1C#N | N#CC1C=CCC1n1cnc(=O)s1 | false | CCC1CCCC1C1CCC(C)C1 | O=c1ncn(C2CC=CC2)s1 | 193.231 | 48.271 | 0.94558 | 5 | 0 | 20 | 58.68 |
CC1=CNC(=C1)S(=O)(=O)C(=C)C=O | C=C(C=O)S(=O)(=O)c1cc(C)c[nH]1 | false | CCC(C)C(C)(C)C1CCC(C)C1 | c1cc[nH]c1 | 199.231 | 47.9195 | 0.80942 | 3 | 1 | 22 | 67 |
N=C1NC2C(OCC3=NSN=C23)=C1 | N=C1C=C2OCc3nsnc3C2N1 | false | CC1CC2CCC3CCCC3C2C1 | N=C1C=C2OCc3nsnc3C2N1 | 194.219 | 46.3844 | 0.57377 | 5 | 2 | 19 | 70.89 |
NC12CC1OCC1=CN=C(NC2)S1 | NC12CNc3ncc(s3)COC1C2 | false | CC12CCC3CCC(CCC1C2)C3 | c1nc2sc1COC1CC1CN2 | 197.263 | 50.7161 | 0.555 | 5 | 2 | 24 | 60.17 |
C=COCC1=C(CC2CO2)N=NS1 | C=COCc1snnc1CC1CO1 | false | CCCCC1CCCC1CC1CC1 | c1snnc1CC1CO1 | 198.247 | 48.339 | 1.1395 | 5 | 0 | 23 | 47.54 |
O=C1NS(=O)(=O)NC=NC1=CC#C | C#CC=C1N=CNS(=O)(=O)NC1=O | false | CCCC1CCCC(C)(C)CC1C | C=C1N=CNS(=O)(=O)NC1=O | 199.191 | 45.6062 | -1.504 | 4 | 2 | 18 | 87.63 |
CC(OC(C)=CS(=O)(=O)CO)C=C | C=CC(C)OC(C)=CS(=O)(=O)CO | false | CCC(C)CC(C)CC(C)(C)CC | 206.263 | 50.5066 | 0.8034 | 4 | 1 | 27 | 63.6 |
|
ClC1=C2CCC(CC=C)C(S2)=C1Cl | C=CCC1CCc2sc1c(Cl)c2Cl | false | CCCC1CCC2CC1C(C)C2C | c1cc2sc1CCC2 | 233.163 | 60.215 | 4.6608 | 1 | 0 | 23 | 0 |
ClC1=CC=C2OC3C=NOC3C2=C1 | Clc1ccc2c(c1)C1ON=CC1O2 | false | CC1CCC2CC3CCCC3C2C1 | C1=NOC2c3ccccc3OC12 | 195.605 | 48.186 | 2.1581 | 3 | 0 | 19 | 30.82 |
CC=C(CO)OCC1=NSC=C1O | CC=C(CO)OCc1nscc1O | false | CCC(CC)CCC1CCCC1C | c1cnsc1 | 201.247 | 49.4106 | 1.2614 | 5 | 2 | 24 | 62.58 |
COC1=CSC(C)=C1C1=CCC=C1 | COc1csc(C)c1C1=CCC=C1 | false | CCC1CCC(C)C1C1CCCC1 | C1=CC(c2ccsc2)=CC1 | 192.283 | 57.342 | 3.40842 | 2 | 0 | 25 | 9.23 |
C=C1CC2=CSC(O2)=NOC2CC12 | C=C1CC2=CSC(=NOC3CC13)O2 | false | CC1CC2CCC(CCC3CC13)C2 | C=C1CC2=CSC(=NOC3CC13)O2 | 195.243 | 50.931 | 2.2272 | 4 | 0 | 22 | 30.82 |
OC1C2C1C1OC2CC(=C)S1(=O)=O | C=C1CC2OC(C3C(O)C23)S1(=O)=O | false | CC1C2C3CC(C)C(C)(C)C(C3)C12 | C=C1CC2OC(C3CC23)S1(=O)=O | 202.231 | 44.3246 | -0.3496 | 4 | 1 | 23 | 63.6 |
OC12CNS(=O)(=O)C1C2NCC#C | C#CCNC1C2C1(O)CNS2(=O)=O | false | CCCCC1C2C(C)(C)CCC12C | O=S1(=O)NCC2CC21 | 202.235 | 46.284 | -2.3759 | 4 | 3 | 23 | 78.43 |
COCCC(=C)C1COS(=O)(=O)N1 | C=C(CCOC)C1COS(=O)(=O)N1 | false | CCCCC(C)C1CCC(C)(C)C1 | O=S1(=O)NCCO1 | 207.251 | 47.4285 | -0.1877 | 4 | 1 | 26 | 64.63 |
CC1CC2C1NC(=S)NCCC2=C | C=C1CCNC(=S)NC2C(C)CC12 | false | CC1CCCC(C)C2CC(C)C2C1 | C=C1CCNC(=S)NC2CCC12 | 196.319 | 58.5524 | 1.435 | 1 | 2 | 29 | 24.06 |
CC1=C2SC=NN2C(C=C)=C1C=C | C=Cc1c(C)c2scnn2c1C=C | false | CCC1C(C)C2CCCC2C1CC | c1cc2scnn2c1 | 190.271 | 57.988 | 2.99022 | 3 | 0 | 23 | 17.3 |
CC1=CC(CO)=CNS(=O)(=O)CC1 | CC1=CC(CO)=CNS(=O)(=O)CC1 | true | CCC1CCC(C)(C)CCC(C)C1 | O=S1(=O)CCC=CC=CN1 | 203.263 | 50.4653 | 0.132 | 3 | 2 | 26 | 66.4 |
N=CNC1C(C=O)C1C1=CC=NS1 | N=CNC1C(C=O)C1c1ccns1 | false | CCCC1C(CC)C1C1CCCC1 | c1cc(C2CC2)sn1 | 195.247 | 50.1164 | 0.62067 | 4 | 2 | 22 | 65.84 |
CCC1(CO1)C(=O)NNC(=S)NC | CCC1(C(=O)NNC(=S)NC)CO1 | false | CCC(C)CCC(C)C1(CC)CC1 | C1CO1 | 203.267 | 51.9101 | -0.7095 | 3 | 3 | 26 | 65.69 |
NC1=NC(=CO1)C1=CCNC(=S)N1 | Nc1nc(C2=CCNC(=S)N2)co1 | false | CC1CCCC(C2CCC(C)C2)C1 | S=C1NCC=C(c2cocn2)N1 | 196.235 | 52.6288 | 0.0754 | 4 | 3 | 21 | 76.11 |
CC1=COCC1(O)C1=NSN=C1N | CC1=COCC1(O)c1nsnc1N | false | CC1CCCC1C1(C)CCCC1C | C1=CC(c2cnsn2)CO1 | 199.235 | 47.9272 | 0.2419 | 6 | 2 | 22 | 81.26 |
CNC(C)(C=NN)C1=C(C)SN=C1 | CNC(C)(C=NN)c1cnsc1C | false | CCCC(C)(CC)C1CCCC1C | c1cnsc1 | 198.295 | 55.9421 | 0.83062 | 5 | 2 | 27 | 63.3 |
C=C1C=NOS(=O)(=O)C2OC=CC12 | C=C1C=NOS(=O)(=O)C2OC=CC12 | true | CC1CCCC(C)(C)C2CCCC12 | C=C1C=NOS(=O)(=O)C2OC=CC12 | 201.203 | 45.1398 | 0.3746 | 5 | 0 | 20 | 64.96 |
O=S1(=O)C2CC2C2=NCC3CC3N12 | O=S1(=O)C2CC2C2=NCC3CC3N21 | false | CC1(C)C2CC2C2CCC3CC3C21 | O=S1(=O)C2CC2C2=NCC3CC3N21 | 198.247 | 46.8508 | -0.1791 | 3 | 0 | 23 | 49.74 |
CC(C=CON1SC(=O)C=N1)C#C | C#CC(C)C=COn1ncc(=O)s1 | false | CCC(C)CCCC1CCC(C)C1 | O=c1cn[nH]s1 | 196.231 | 50.091 | 0.5164 | 5 | 0 | 21 | 44.12 |
O=C1C=NN=CC2(CCC2)S1(=O)=O | O=C1C=NN=CC2(CCC2)S1(=O)=O | true | CC1CCCCC2(CCC2)C1(C)C | O=C1C=NN=CC2(CCC2)S1(=O)=O | 200.219 | 47.4928 | -0.0793 | 5 | 0 | 21 | 75.93 |
CNC1(CC(=O)C1)C1=C(Cl)C=CS1 | CNC1(c2sccc2Cl)CC(=O)C1 | false | CCC1(C2CCCC2C)CC(C)C1 | O=C1CC(c2cccs2)C1 | 215.705 | 54.3077 | 2.1791 | 3 | 1 | 23 | 29.1 |
COS(=O)(=O)C1CC(C)C2(CC2)O1 | COS(=O)(=O)C1CC(C)C2(CC2)O1 | true | CCC(C)(C)C1CC(C)C2(CC2)C1 | C1COC2(C1)CC2 | 206.263 | 46.5478 | 0.8777 | 4 | 0 | 27 | 52.6 |
CCONC(C)=CC1=CC(Cl)=CS1 | CCONC(C)=Cc1cc(Cl)cs1 | false | CCCCC(C)CC1CCC(C)C1 | c1ccsc1 | 217.721 | 57.7417 | 3.3034 | 3 | 1 | 25 | 21.26 |
N=C(C=O)N1C(=N)COCS1(=O)=O | N=C(C=O)N1C(=N)COCS1(=O)=O | true | CCC(C)C1C(C)CCCC1(C)C | N=C1COCS(=O)(=O)N1 | 205.195 | 43.0952 | -1.24066 | 6 | 2 | 20 | 111.38 |
CC1=C2C(=NS1)N=CC(Cl)=C2CN | Cc1snc2ncc(Cl)c(CN)c12 | false | CCC1C(C)CCC2CCC(C)C21 | c1cnc2nscc2c1 | 213.693 | 55.0534 | 2.11182 | 4 | 1 | 21 | 51.8 |
O=C1CC2C3NC(=S)NC1(C#N)C23 | N#CC12NC(=S)NC3C(CC1=O)C32 | false | CCC12CC(C)CC3C(CC1C)C32 | O=C1CC2C3NC(=S)NC1C23 | 193.231 | 47.6054 | -0.68612 | 3 | 2 | 20 | 64.92 |
COC(=O)C(C)CS(=O)(=O)NC=C | C=CNS(=O)(=O)CC(C)C(=O)OC | false | CCCC(C)(C)CC(C)C(C)CC | 207.251 | 48.2995 | -0.1416 | 4 | 1 | 26 | 72.47 |
|
CC(=C)CNN1SC(=NC1=N)C#N | C=C(C)CNn1sc(C#N)nc1=N | false | CCC1CC(C)C(CCC(C)C)C1 | N=c1ncs[nH]1 | 195.251 | 49.7154 | 0.41535 | 6 | 2 | 22 | 77.49 |
CN1CC(=N)NCCON(C)C1=S | CN1CC(=N)NCCON(C)C1=S | true | CC1CCCCC(C)C(C)C(C)C1 | N=C1CNC(=S)NOCCN1 | 202.283 | 54.6724 | -0.35303 | 3 | 2 | 27 | 51.59 |
C=CC1=NC=C2OS(=O)(=O)OC2=N1 | C=Cc1ncc2c(n1)OS(=O)(=O)O2 | false | CCC1CCC2CC(C)(C)CC2C1 | O=S1(=O)Oc2cncnc2O1 | 200.175 | 42.2988 | 0.1356 | 6 | 0 | 17 | 78.38 |
CNC(=S)N1OC(C)C(N)CC1=N | CNC(=S)N1OC(C)C(N)CC1=N | true | CCC(C)C1CC(C)C(C)CC1C | N=C1CCCON1 | 202.283 | 54.3628 | -0.17893 | 4 | 3 | 27 | 74.37 |
CNN=CC(=O)C(C#C)S(C)(=O)=O | C#CC(C(=O)C=NNC)S(C)(=O)=O | false | CCCCC(C)C(CC)C(C)(C)C | 202.235 | 50.0235 | -1.1929 | 5 | 1 | 23 | 75.6 |
|
CC1(C)CC2=NSC(=NCCN)N12 | CC1(C)Cc2nsc(=NCCN)n21 | false | CCCCC1CCC2CC(C)(C)C12 | N=c1snc2n1CC2 | 198.295 | 52.6144 | 0.0952 | 5 | 1 | 27 | 56.2 |
CC#CC(N)C1=C(C=CS1)C(C)O | CC#CC(N)c1sccc1C(C)O | false | CCCC(C)C1CCCC1C(C)C | c1ccsc1 | 195.287 | 55.3312 | 1.8245 | 3 | 2 | 26 | 46.25 |
OC1=C(NNC=O)C(=CS1)N1CC1 | O=CNNc1c(N2CC2)csc1O | false | CCCCC1C(C)CCC1C1CC1 | c1cc(N2CC2)cs1 | 199.235 | 51.0192 | 0.3466 | 5 | 3 | 22 | 64.37 |
NC1=C2NC(=N)CCOC2=C(O)S1 | N=C1CCOc2c(O)sc(N)c2N1 | false | CC1CCCC2C(C)CC(C)C2C1 | N=C1CCOc2cscc2N1 | 199.235 | 51.8576 | 1.20757 | 5 | 4 | 22 | 91.36 |
CN(C(N)=S)C1=C(N=CO1)C(C)=O | CC(=O)c1ncoc1N(C)C(N)=S | false | CC(C)C(C)C1CCCC1C(C)C | c1cocn1 | 199.235 | 51.6959 | 0.557 | 4 | 1 | 22 | 72.36 |
CCC(C)=CCCOC1=CN=NS1 | CCC(C)=CCCOc1cnns1 | false | CCC(C)CCCCC1CCCC1 | c1csnn1 | 198.291 | 54.069 | 2.6633 | 4 | 0 | 27 | 35.01 |
CC(C#N)C(C)(O)C1=NSC(C)=C1 | Cc1cc(C(C)(O)C(C)C#N)ns1 | false | CCC(C)C(C)(C)C1CCC(C)C1 | c1cnsc1 | 196.275 | 51.1988 | 1.8187 | 4 | 1 | 25 | 56.91 |
CC1OC1C12CC1N(O)C(=S)N2O | CC1OC1C12CC1N(O)C(=S)N2O | true | CC1CC1C12CC1C(C)C(C)C2C | S=C1NC2CC2(C2CO2)N1 | 202.235 | 45.32 | -0.0343 | 4 | 2 | 23 | 59.47 |
CN(N=C)C(=O)S(=O)(=O)CC1CC1 | C=NN(C)C(=O)S(=O)(=O)CC1CC1 | false | CCC(C)C(C)C(C)(C)CC1CC1 | C1CC1 | 204.251 | 49.2188 | 0.4786 | 4 | 0 | 25 | 66.81 |
NCC(=COC=C)C1=COC(=O)S1 | C=COC=C(CN)c1coc(=O)s1 | false | CCCCC(CC)C1CCC(C)C1 | O=c1occs1 | 199.231 | 51.1684 | 1.161 | 5 | 1 | 22 | 65.46 |
CC1(CCS(N)(=O)=O)CC(O)C1N | CC1(CCS(N)(=O)=O)CC(O)C1N | true | CC1CC(C)(CCC(C)(C)C)C1C | C1CCC1 | 208.283 | 49.2974 | -1.2368 | 4 | 3 | 29 | 106.41 |
CCC(N)=C1N=CC=CNS1(=O)=O | CCC(N)=C1N=CC=CNS1(=O)=O | true | CCC(C)C1CCCCCC1(C)C | C=C1N=CC=CNS1(=O)=O | 201.251 | 51.1919 | 0.0417 | 4 | 2 | 24 | 84.55 |
CC1(N)COC2=CSN=C2C(=C)C1 | C=C1CC(C)(N)COc2csnc21 | false | CC1CC(C)(C)CCC2CCCC12 | C=C1CCCOc2csnc21 | 196.275 | 53.8524 | 1.6562 | 4 | 1 | 25 | 48.14 |
CC1(CC=NOC1=O)C1=CSC=C1 | CC1(c2ccsc2)CC=NOC1=O | false | CC1CCCCC1(C)C1CCCC1 | O=C1ON=CCC1c1ccsc1 | 195.243 | 50.872 | 1.9385 | 4 | 0 | 22 | 38.66 |
O=C(NNC1CNC1)C1=CC=CS1 | O=C(NNC1CNC1)c1cccs1 | false | CC(CCC1CCC1)C1CCCC1 | O=C(NNC1CNC1)c1cccs1 | 197.263 | 51.5786 | -0.0457 | 4 | 3 | 24 | 53.16 |
CCC1=NOCS(=O)(=O)C2C1N2C | CCC1=NOCS(=O)(=O)C2C1N2C | true | CCC1CCCC(C)(C)C2C(C)C12 | O=S1(=O)CON=CC2NC21 | 204.251 | 47.9368 | -0.205 | 5 | 0 | 25 | 58.74 |
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