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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC=C1C(C)CC=CNC(=S)N1C | CC=C1C(C)CC=CNC(=S)N1C | true | CCC1C(C)CCCCC(C)C1C | C=C1CCC=CNC(=S)N1 | 196.319 | 60.1747 | 2.25 | 1 | 1 | 29 | 15.27 |
CC(CO)CCCS(=O)(=O)CC=C | C=CCS(=O)(=O)CCCC(C)CO | false | CCCC(C)(C)CCCC(C)CC | 206.307 | 54.3346 | 0.9958 | 3 | 1 | 31 | 54.37 |
|
CC(N)C1=C(C)C(=O)N(S1)N1CC1 | Cc1c(C(C)N)sn(N2CC2)c1=O | false | CC(C)C1CC(C2CC2)C(C)C1C | O=c1ccsn1N1CC1 | 199.279 | 53.8694 | 0.18952 | 5 | 1 | 26 | 51.03 |
COC1=CSC=C1C(C)C(O)C#N | COc1cscc1C(C)C(O)C#N | false | CCC(C)C(C)C1CCCC1CC | c1ccsc1 | 197.259 | 50.9058 | 1.74468 | 4 | 1 | 24 | 53.25 |
C=C1ON2C(=N)SN=C2OC2CC12 | C=C1On2c(nsc2=N)OC2CC12 | false | CC1CCC2CC3CC3C(C)CC12 | C=C1On2c(nsc2=N)OC2CC12 | 197.219 | 44.2017 | 0.14727 | 6 | 1 | 20 | 60.13 |
CC#CC1NC(=S)NC2CC12C=C | C=CC12CC1NC(=S)NC2C#CC | false | CCCC1CC(C)CC2CC12CC | S=C1NCC2CC2N1 | 192.287 | 57.1424 | 0.8007 | 1 | 2 | 25 | 24.06 |
CC(C)C1CC2CC2(C)NC(=S)N1 | CC(C)C1CC2CC2(C)NC(=S)N1 | true | CC1CC(C(C)C)CC2CC2(C)C1 | S=C1NCCC2CC2N1 | 198.335 | 58.6244 | 1.6574 | 1 | 2 | 31 | 24.06 |
CC(=O)C(=O)C(=C)CC1=NC=NS1 | C=C(Cc1ncns1)C(=O)C(C)=O | false | CC(C)C(C)C(C)CC1CCCC1 | c1ncsn1 | 196.231 | 48.441 | 0.7949 | 5 | 0 | 21 | 59.92 |
CC1CC2NC3CN1CS(=O)(=O)C23 | CC1CC2NC3CN1CS(=O)(=O)C23 | true | CC1CC2CC3CC1CC(C)(C)C23 | O=S1(=O)CN2CCC3NC(C2)C31 | 202.279 | 49.0715 | -0.8245 | 4 | 1 | 27 | 49.41 |
NN1CC2C(CNC1=S)OCC2=C | C=C1COC2CNC(=S)N(N)CC12 | false | CC1CCC2CCC(C)C2CC1C | C=C1COC2CNC(=S)NCC12 | 199.279 | 53.8641 | -0.3786 | 3 | 2 | 26 | 50.52 |
C=CC1=C2CNC2=C(ONC=N)S1 | C=Cc1sc(ONC=N)c2c1CN2 | false | CCCCC1CC(CC)C2CCC12 | c1scc2c1CN2 | 195.247 | 54.2841 | 1.80707 | 4 | 3 | 22 | 57.14 |
CC1=CC(C2(N)CCC2)S(=O)(=O)N1 | CC1=CC(C2(N)CCC2)S(=O)(=O)N1 | true | CC1CC(C2(C)CCC2)C(C)(C)C1 | O=S1(=O)NC=CC1C1CCC1 | 202.279 | 50.3699 | 0.0732 | 3 | 2 | 27 | 72.19 |
CC1CC(=N)N=C(N1)S(=O)(=O)C=O | CC1CC(=N)N=C(S(=O)(=O)C=O)N1 | false | CCC(C)(C)C1CC(C)CC(C)C1 | N=C1CCNC=N1 | 203.223 | 48.0467 | -0.69353 | 5 | 2 | 22 | 99.45 |
CC12CC11NS(=O)(=O)NC1=CCO2 | CC12CC13NS(=O)(=O)NC3=CCO2 | false | CC1(C)CC2CCCC3(C)CC23C1 | O=S1(=O)NC2=CCOC3CC23N1 | 202.235 | 44.9792 | -0.7607 | 3 | 2 | 23 | 67.43 |
CC(=O)C12OC(C=C1)C1=C2SC=N1 | CC(=O)C12C=CC(O1)c1ncsc12 | false | CC(C)C12CCC(C1)C1CCCC12 | C1=CC2OC1c1ncsc12 | 193.227 | 47.439 | 1.5685 | 4 | 0 | 20 | 39.19 |
CCC(CN)(CN)C1=C(C)SC=C1 | CCC(CN)(CN)c1ccsc1C | false | CCC(CC)(CC)C1CCCC1C | c1ccsc1 | 198.335 | 59.1338 | 1.62172 | 3 | 2 | 31 | 52.04 |
NC(=S)N1CC=NOC2CC2C1=C | C=C1C2CC2ON=CCN1C(N)=S | false | CC(C)C1CCCCC2CC2C1C | C=C1NCC=NOC2CC12 | 197.263 | 54.1034 | 0.4502 | 3 | 1 | 24 | 50.85 |
CC1(C)C(N)CC(=N)N1C(=S)NO | CC1(C)C(N)CC(=N)N1C(=S)NO | true | CCC(C)C1C(C)CC(C)C1(C)C | N=C1CCCN1 | 202.283 | 53.7573 | 0.03897 | 4 | 4 | 27 | 85.37 |
CN1CC2CONS(=O)(=O)C12C#C | C#CC12C(CONS1(=O)=O)CN2C | false | CCC12C(C)CC1CCCC2(C)C | O=S1(=O)NOCC2CNC21 | 202.235 | 45.6915 | -1.2579 | 4 | 1 | 23 | 58.64 |
CC1(CC(=O)CC1S(N)(=O)=O)C#C | C#CC1(C)CC(=O)CC1S(N)(=O)=O | false | CCC1(C)CC(C)CC1C(C)(C)C | O=C1CCCC1 | 201.247 | 48.0762 | -0.3541 | 3 | 1 | 24 | 77.23 |
CS(=O)(=O)C1CNC1C#CCC#C | C#CCC#CC1NCC1S(C)(=O)=O | false | CCCCCC1CCC1C(C)(C)C | C1CNC1 | 197.259 | 51.6485 | -0.6019 | 3 | 1 | 24 | 46.17 |
CCC1C(N)C2NC(=S)NC12C=C | C=CC12NC(=S)NC1C(N)C2CC | false | CCC1C(C)C2CC(C)CC12CC | S=C1NC2CCC2N1 | 197.307 | 57.3418 | 0.1246 | 2 | 3 | 28 | 50.08 |
CC1(C)C2OC2C2=C(O)C(=O)SN12 | CC1(C)C2OC2c2c(O)c(=O)sn21 | false | CC1CC2C(C1C)C1CC1C2(C)C | O=c1cc2n(s1)CC1OC21 | 199.231 | 47.1798 | 0.804 | 5 | 1 | 22 | 54.76 |
C=CC(C1=CC=CS1)C1=CNC=N1 | C=CC(c1c[nH]cn1)c1cccs1 | false | CCC(C1CCCC1)C1CCCC1 | c1csc(Cc2c[nH]cn2)c1 | 190.271 | 54.9467 | 2.7891 | 2 | 1 | 23 | 28.68 |
C#CC1=CSC2=NC(ON12)=CC#N | C#CC1=CSC2=NC(=CC#N)ON12 | false | CCCC1CC2CCC(CC)C2C1 | C=C1N=C2SC=CN2O1 | 189.199 | 48.562 | 1.17598 | 5 | 0 | 16 | 48.62 |
CC1NCC(N)C1C1=NC(O)=CS1 | CC1NCC(N)C1c1nc(O)cs1 | false | CC1CCC(C2C(C)CCC2C)C1 | c1csc(C2CCNC2)n1 | 199.279 | 51.9599 | 0.2513 | 5 | 3 | 26 | 71.17 |
CC1=NN2C(N)=C(Cl)C(CO)=C2C1 | CC1=Nn2c(N)c(Cl)c(CO)c2C1 | false | CCC1C(C)C(C)C2CC(C)CC12 | C1=Nn2cccc2C1 | 199.641 | 51.9882 | 0.9961 | 4 | 2 | 23 | 63.54 |
CC1C2C1C(=C)CNC(=S)N2C=O | C=C1CNC(=S)N(C=O)C2C(C)C12 | false | CCC1C(C)CCC(C)C2C(C)C12 | C=C1CNC(=S)NC2CC12 | 196.275 | 54.0857 | 0.5236 | 2 | 1 | 25 | 32.34 |
CC#CCC1=CSC(CN2CC2)=N1 | CC#CCc1csc(CN2CC2)n1 | false | CCCCC1CCC(CC2CC2)C1 | c1csc(CN2CC2)n1 | 192.287 | 54.545 | 1.5245 | 3 | 0 | 25 | 15.9 |
O=S(=O)(CC1=CN=CO1)OCC#C | C#CCOS(=O)(=O)Cc1cnco1 | false | CCCCC(C)(C)CC1CCCC1 | c1cocn1 | 201.203 | 43.9118 | 0.1542 | 5 | 0 | 20 | 69.4 |
O=CC1=CSC2=C1C1=C(OCC1)S2 | O=Cc1csc2sc3c(c12)CCO3 | false | CCC1CCC2CC3CCCC3C12 | c1cc2c3c(sc2s1)OCC3 | 210.279 | 54.2885 | 2.7102 | 4 | 0 | 19 | 26.3 |
ONC=C1N=C2ONC=C2S1(=O)=O | O=S1(=O)C(=CNO)N=C2ONC=C21 | false | CCCC1CC2CCCC2C1(C)C | C=C1N=C2ONC=C2S1(=O)=O | 203.179 | 41.6637 | -1.0328 | 7 | 3 | 18 | 100.02 |
COC(CN(C=C)C(N)=S)C#CC | C=CN(CC(C#CC)OC)C(N)=S | false | CCCC(CC)CC(CC)C(C)C | 198.291 | 57.9354 | 0.7138 | 2 | 1 | 27 | 38.49 |
|
CC1=CSC(OC(=C)C=NN)=C1C | C=C(C=NN)Oc1scc(C)c1C | false | CCCC(C)CC1CCC(C)C1C | c1ccsc1 | 196.275 | 56.2404 | 2.20194 | 4 | 1 | 25 | 47.61 |
CC12CC(N)CN1CCNS2(=O)=O | CC12CC(N)CN1CCNS2(=O)=O | true | CC1CC2CCCC(C)(C)C2(C)C1 | O=S1(=O)NCCN2CCCC21 | 205.283 | 49.4929 | -1.3314 | 4 | 2 | 28 | 75.43 |
CC(=C)C1=C(Cl)C=C(OC1=N)C#N | C=C(C)c1c(Cl)cc(C#N)oc1=N | false | CCC1CC(C)C(C(C)C)C(C)C1 | N=c1cccco1 | 194.621 | 48.9957 | 2.31725 | 3 | 1 | 20 | 60.78 |
CCC12OC(ON=C1)C1=CSC=C21 | CCC12C=NOC(O1)c1cscc12 | false | CCC12CCCC(C1)C1CCCC12 | C1=NOC2OC1c1cscc12 | 195.243 | 49.691 | 2.3982 | 4 | 0 | 22 | 30.82 |
CCON(C(N)=S)C1(COC)CC1 | CCON(C(N)=S)C1(COC)CC1 | true | CCCC(C(C)C)C1(CCC)CC1 | C1CC1 | 204.295 | 54.0914 | 0.6625 | 3 | 1 | 29 | 47.72 |
CC(C(C)N1C=NSC1=O)C1CO1 | CC(C1CO1)C(C)n1cnsc1=O | false | CC1CCCC1C(C)C(C)C1CC1 | O=c1sncn1CCC1CO1 | 200.263 | 49.989 | 0.9007 | 5 | 0 | 25 | 47.42 |
CC1NC2C1C(C)S(=O)(=O)C=C2C | CC1=CS(=O)(=O)C(C)C2C(C)NC12 | false | CC1CC(C)(C)C(C)C2C(C)CC12 | O=S1(=O)C=CC2NCC2C1 | 201.291 | 52.0145 | 0.6836 | 3 | 1 | 28 | 46.17 |
CCC(COC1=CC=CS1)=CCN | CCC(=CCN)COc1cccs1 | false | CCCC(CC)CCC1CCCC1 | c1ccsc1 | 197.303 | 57.2424 | 2.422 | 3 | 1 | 28 | 35.25 |
CNC(=S)NC1(C)CC(C)C1CO | CNC(=S)NC1(C)CC(C)C1CO | true | CCC(C)CC1(C)CC(C)C1CC | C1CCC1 | 202.323 | 57.5552 | 0.4873 | 2 | 3 | 31 | 44.29 |
CC1(C)CC(CCNC(N)=S)=NN1 | CC1(C)CC(CCNC(N)=S)=NN1 | true | CC(C)CCCC1CCC(C)(C)C1 | C1=NNCC1 | 200.311 | 58.6718 | 0.3376 | 3 | 3 | 29 | 62.44 |
CCOC(=O)C1(CN1C(N)=S)C#N | CCOC(=O)C1(C#N)CN1C(N)=S | false | CCCC(C)C1(CC)CC1C(C)C | C1CN1 | 199.235 | 48.4684 | -0.62892 | 4 | 1 | 22 | 79.12 |
ClC1=CN(CCC2=CNC=N2)C=C1 | Clc1ccn(CCc2c[nH]cn2)c1 | false | CC1CCC(CCC2CCCC2)C1 | c1ccn(CCc2c[nH]cn2)c1 | 195.653 | 51.7337 | 2.1073 | 2 | 1 | 23 | 33.61 |
CCNN1C(=S)NC2CC1(C2)C=O | CCNN1C(=S)NC2CC1(C=O)C2 | false | CCCC1C(C)CC2CC1(CC)C2 | S=C1NC2CC(C2)N1 | 199.279 | 53.0664 | -0.1989 | 3 | 2 | 26 | 44.37 |
CCC(=NOS(=O)(=O)C#C)C(C)=C | C#CS(=O)(=O)ON=C(CC)C(=C)C | false | CCC(CCC(C)(C)CC)C(C)C | 201.247 | 51.3778 | 1.2656 | 4 | 0 | 24 | 55.73 |
|
CC=C(OCC=C)N1C=CC(Cl)=C1 | C=CCOC(=CC)n1ccc(Cl)c1 | false | CCCCC(CC)C1CCC(C)C1 | c1cc[nH]c1 | 197.665 | 55.538 | 3.1624 | 2 | 0 | 25 | 14.16 |
ON=C1SN=C2CCC(C3CO3)N12 | ON=c1snc2n1C(C1CO1)CC2 | false | CCC1CCC2CCC(C3CC3)C12 | N=c1snc2n1C(C1CO1)CC2 | 199.235 | 44.5515 | 0.1206 | 6 | 1 | 22 | 62.94 |
O=CC1OCC1C1=NC=NS1(=O)=O | O=CC1OCC1C1=NC=NS1(=O)=O | true | CCC1CCC1C1CCCC1(C)C | O=S1(=O)N=CN=C1C1COC1 | 202.191 | 44.1408 | -1.0295 | 5 | 0 | 19 | 85.16 |
CC#CC(C)(OCCO)S(C)(=O)=O | CC#CC(C)(OCCO)S(C)(=O)=O | true | CCCCC(C)(CCC)C(C)(C)C | 206.263 | 49.7366 | -0.2206 | 4 | 1 | 27 | 63.6 |
|
CC1OC2C3COC2(C)C3S1(=O)=O | CC1OC2C3COC2(C)C3S1(=O)=O | true | CC1CC2C3CCC2(C)C3C1(C)C | O=S1(=O)COC2C3COC2C31 | 204.247 | 44.8898 | -0.0667 | 4 | 0 | 25 | 52.6 |
CC1CC(O)C(O1)(C#C)S(N)(=O)=O | C#CC1(S(N)(=O)=O)OC(C)CC1O | false | CCC1(C(C)(C)C)CC(C)CC1C | C1CCOC1 | 205.235 | 45.842 | -1.2259 | 4 | 2 | 24 | 89.62 |
CC12C3NC4=C1S(=O)(=O)CN2C3C4 | CC12C3=C4CC(C1N4)N2CS3(=O)=O | false | CC1(C)CC2C3CC4CC3C2(C)C41 | O=S1(=O)CN2C3CC4=C1C2C3N4 | 198.247 | 46.3855 | -0.5977 | 4 | 1 | 23 | 49.41 |
CN1OCC(=NO)C(C)=CNC1=S | CC1=CNC(=S)N(C)OCC1=NO | false | CCC1CCC(C)C(C)CCC1C | N=C1C=CNC(=S)NOC1 | 201.251 | 52.4272 | 0.4719 | 4 | 2 | 24 | 57.09 |
CC1=CNS(=O)(=O)C=CC(N)C#C1 | CC1=CNS(=O)(=O)C=CC(N)C#C1 | true | CC1CCC(C)CCC(C)(C)CC1 | O=S1(=O)C=CCC#CC=CN1 | 198.247 | 50.7039 | -0.3324 | 3 | 2 | 23 | 72.19 |
COC(C)=C(CO)NS(=O)(=O)NN | COC(C)=C(CO)NS(=O)(=O)NN | true | CCC(C)C(CC)CC(C)(C)CC | 211.243 | 46.1734 | -1.8457 | 5 | 4 | 26 | 113.68 |
|
NC(=S)N1CC2C1C1CC(=C)C2O1 | C=C1CC2OC1C1CN(C(N)=S)C21 | false | CC(C)C1CC2C3CC(CC3C)C12 | C=C1CC2OC1C1CNC21 | 196.275 | 53.1874 | 0.2577 | 2 | 1 | 25 | 38.49 |
C=CC1CCC2CC(O1)S(=O)(=O)N2 | C=CC1CCC2CC(O1)S(=O)(=O)N2 | true | CCC1CCC2CC(C1)C(C)(C)C2 | O=S1(=O)NC2CCCOC1C2 | 203.263 | 48.5525 | 0.3692 | 3 | 1 | 26 | 55.4 |
OC1=CC=C(OC2=NSC=C2)N=C1 | Oc1ccc(Oc2ccsn2)nc1 | false | CC1CCC(CC2CCCC2)CC1 | c1ccc(Oc2ccsn2)nc1 | 194.215 | 48.0898 | 2.036 | 5 | 1 | 19 | 55.24 |
CNC(=S)N1C=CC(=N1)C(=C)CO | C=C(CO)c1ccn(C(=S)NC)n1 | false | CCC(C)C1CCC(C(C)CC)C1 | c1cn[nH]c1 | 197.263 | 55.4025 | 0.241 | 4 | 2 | 24 | 50.08 |
NN=C1COC(C#C)C2=CSC=C12 | C#CC1OCC(=NN)c2cscc21 | false | CCC1CCC(CC)C2CCCC12 | N=C1COCc2cscc21 | 192.243 | 52.5694 | 1.1154 | 4 | 1 | 21 | 47.61 |
CC1(C)NS(=O)(=O)C11CNC2CC12 | CC1(C)NS(=O)(=O)C12CNC1CC12 | false | CC1(C)CC(C)(C)C12CCC1CC12 | O=S1(=O)NCC12CNC1CC12 | 202.279 | 48.7632 | -0.5715 | 3 | 2 | 27 | 58.2 |
COC=NN=CC1=C(OC)SN=C1 | COC=NN=Cc1cnsc1OC | false | CCCCCCC1CCCC1CC | c1cnsc1 | 199.235 | 51.761 | 1.1603 | 6 | 0 | 22 | 56.07 |
O=CCN1C=CS(=O)(=O)ONC=N1 | O=CCN1C=CS(=O)(=O)ONC=N1 | true | CCCC1CCCCC(C)(C)CC1 | O=S1(=O)C=CNN=CNO1 | 205.195 | 43.5425 | -1.2336 | 7 | 1 | 20 | 88.07 |
NCC1NC2CC2C=COS1(=O)=O | NCC1NC2CC2C=COS1(=O)=O | true | CCC1CC2CC2CCCC1(C)C | O=S1(=O)CNC2CC2C=CO1 | 204.251 | 47.0179 | -0.877 | 5 | 2 | 25 | 81.42 |
CC1(O)C2C(=C)NS(=O)(=O)C12CN | C=C1NS(=O)(=O)C2(CN)C1C2(C)O | false | CCC12C(C(C)CC1(C)C)C2(C)C | C=C1NS(=O)(=O)C2CC12 | 204.251 | 47.0947 | -1.4886 | 4 | 3 | 25 | 92.42 |
CNC(C)C1(C)N(N)C(=S)NC1=O | CNC(C)C1(C)C(=O)NC(=S)N1N | false | CCC(C)C1(C)C(C)CC(C)C1C | O=C1CNC(=S)N1 | 202.283 | 53.6938 | -1.0566 | 4 | 3 | 27 | 70.39 |
CC1=CC2C=NOS(=O)(=O)C2=CC1 | CC1=CC2C=NOS(=O)(=O)C2=CC1 | true | CC1CCC2C(CCCC2(C)C)C1 | O=S1(=O)ON=CC2C=CCC=C21 | 199.231 | 48.4438 | 1.1823 | 4 | 0 | 22 | 55.73 |
NCCN1C(=N)CC2=C1SC(=O)O2 | N=C1Cc2oc(=O)sc2N1CCN | false | CCCC1C(C)CC2CC(C)CC21 | N=C1Cc2oc(=O)sc2N1 | 199.235 | 50.6861 | -0.00023 | 5 | 2 | 22 | 83.32 |
CC=CC1CCCCC2=C1C=CS2 | CC=CC1CCCCc2sccc21 | false | CCCC1CCCCC2CCCC12 | c1cc2c(s1)CCCCC2 | 192.327 | 59.429 | 4.1342 | 1 | 0 | 29 | 0 |
CN1C(=C)C=C(N(O)C1=S)C(N)=N | C=C1C=C(C(=N)N)N(O)C(=S)N1C | false | CC(C)C1CC(C)C(C)C(C)C1C | C=C1C=CNC(=S)N1 | 198.251 | 53.1236 | 0.24147 | 3 | 3 | 23 | 76.58 |
CCC12CCOS(=O)(=O)C1C=CO2 | CCC12CCOS(=O)(=O)C1C=CO2 | true | CCC12CCCC1C(C)(C)CCC2 | O=S1(=O)OCCC2OC=CC21 | 204.247 | 46.5238 | 0.7978 | 4 | 0 | 25 | 52.6 |
CC1N(O)C(=N)C=C1C1=CSC=C1 | CC1C(c2ccsc2)=CC(=N)N1O | false | CC1CC(C2CCCC2)C(C)C1C | N=C1C=C(c2ccsc2)CN1 | 194.259 | 53.1102 | 2.20207 | 3 | 2 | 23 | 47.32 |
CCC(C)C12CN1C(=S)NCC2N | CCC(C)C12CN1C(=S)NCC2N | true | CCC(C)C12CC1C(C)CCC2C | S=C1NCCC2CN12 | 199.323 | 57.4681 | 0.3023 | 2 | 2 | 30 | 41.06 |
CC=C1C=CCC2=CSC(C#N)=C12 | CC=C1C=CCc2csc(C#N)c21 | false | CCC1CCCC2CCC(CC)C12 | C=C1C=CCc2cscc21 | 187.267 | 55.529 | 3.13538 | 2 | 0 | 22 | 23.79 |
COC1=C(C)N2SC(C=C)=NC2=N1 | C=Cc1nc2nc(OC)c(C)n2s1 | false | CCC1CC2CC(CC)C(C)C2C1 | c1cn2scnc2n1 | 195.247 | 52.244 | 1.75082 | 5 | 0 | 22 | 39.42 |
CCC1NC(=S)NOCCC1CN | CCC1NC(=S)NOCCC1CN | true | CCC1CCCCC(C)CC1CC | S=C1NCCCCON1 | 203.311 | 56.0618 | 0.1393 | 3 | 3 | 30 | 59.31 |
CCC1CC2(N)CC2COS1(=O)=O | CCC1CC2(N)CC2COS1(=O)=O | true | CCC1CC2(C)CC2CCC1(C)C | O=S1(=O)CCC2CC2CO1 | 205.279 | 48.5932 | 0.2325 | 4 | 1 | 28 | 69.39 |
COC1CCN(C1)N=C1NN=CS1 | COC1CCN(N=c2[nH]ncs2)C1 | false | CCC1CCC(CC2CCCC2)C1 | c1n[nH]c(=NN2CCCC2)s1 | 200.267 | 49.0147 | 0.0076 | 5 | 1 | 25 | 53.51 |
CC1N(C=O)N=CN2C=C(Cl)C=C12 | CC1c2cc(Cl)cn2C=NN1C=O | false | CCC1CCC2CC(C)CC2C1C | C1=NNCc2cccn21 | 197.625 | 49.65 | 1.4659 | 3 | 0 | 21 | 37.6 |
CN(C)C(=S)N(CC=C)C(=O)C=C | C=CCN(C(=O)C=C)C(=S)N(C)C | false | CCCC(C(C)CC)C(C)C(C)C | 198.291 | 58.392 | 1.0335 | 2 | 0 | 27 | 23.55 |
|
CC1=NN(N)C=C1CC1=CC=CS1 | Cc1nn(N)cc1Cc1cccs1 | false | CC1CC(C)C(CC2CCCC2)C1 | c1csc(Cc2cn[nH]c2)c1 | 193.275 | 54.2394 | 1.55762 | 4 | 1 | 24 | 43.84 |
CC1(CN1)C(=CC=O)C1=NN=CS1 | CC1(C(=CC=O)c2nncs2)CN1 | false | CCCC(C1CCCC1)C1(C)CC1 | C=C(c1nncs1)C1CN1 | 195.247 | 50.3577 | 0.4823 | 5 | 1 | 22 | 64.79 |
NC(=S)N(C=C)C(=O)C1=NC=CO1 | C=CN(C(=O)c1ncco1)C(N)=S | false | CCC(C(C)C)C(C)C1CCCC1 | c1cocn1 | 197.219 | 49.6549 | 0.5039 | 4 | 1 | 20 | 72.36 |
CC(C)(O)C(CO)(C=C)S(O)(=O)=O | C=CC(CO)(C(C)(C)O)S(=O)(=O)O | false | CCC(CC)(C(C)(C)C)C(C)(C)C | 210.251 | 47.8602 | -0.4378 | 4 | 3 | 27 | 94.83 |
|
CC1(C)C2CC=CC2N1C(=S)NN | CC1(C)C2CC=CC2N1C(=S)NN | true | CCC(C)C1C2CCCC2C1(C)C | C1=CC2NCC2C1 | 197.307 | 56.8741 | 0.7735 | 2 | 2 | 28 | 41.29 |
CN=CN1CC2=C(N1)SC(=O)N2C | CN=CN1Cc2c(sc(=O)n2C)N1 | false | CCCC1CC2CC(C)C(C)C2C1 | O=c1[nH]c2c(s1)NNC2 | 198.251 | 53.1417 | 0.2474 | 5 | 1 | 23 | 49.63 |
CCC12CCC3C1CN2CS3(=O)=O | CCC12CCC3C1CN2CS3(=O)=O | true | CCC12CCC3C1CC2CC3(C)C | O=S1(=O)CN2CC3C2CCC31 | 201.291 | 50.0268 | 0.6153 | 3 | 0 | 28 | 37.38 |
ON=CC(CC=C)NS(=O)(=O)C=O | C=CCC(C=NO)NS(=O)(=O)C=O | false | CCCC(CCC)CC(C)(C)CC | 206.223 | 47.6865 | -0.4993 | 5 | 2 | 23 | 95.83 |
|
O=C1C=NN2C1C2S(=O)(=O)CC#N | N#CCS(=O)(=O)C1C2C(=O)C=NN21 | false | CCCC(C)(C)C1C2CCC(C)C21 | O=C1C=NN2CC12 | 199.191 | 42.3138 | -1.49642 | 6 | 0 | 18 | 90.37 |
N=C1NC(=S)NCC2CC3OC2C13 | N=C1NC(=S)NCC2CC3OC2C13 | true | CC1CCC2CC3CC2C3C(C)C1 | N=C1NC(=S)NCC2CC3OC2C13 | 197.263 | 51.7211 | -0.15513 | 3 | 3 | 24 | 57.14 |
CN(C)N1C(=N)SC(C=C)=C1C#C | C#Cc1c(C=C)sc(=N)n1N(C)C | false | CCC1CC(C)C(C(C)C)C1CC | N=c1[nH]ccs1 | 193.275 | 56.2547 | 0.85097 | 4 | 1 | 24 | 32.02 |
ON1C=CC=C(Cl)C1=NC1COC1 | On1cccc(Cl)c1=NC1COC1 | false | CC1CCCC(C)C1CC1CCC1 | c1ccc(=NC2COC2)[nH]c1 | 200.625 | 46.7965 | 0.6783 | 4 | 1 | 22 | 46.75 |
OCC1C2CC(C2)(OC=C)S1(=O)=O | C=COC12CC(C1)C(CO)S2(=O)=O | false | CCCC12CC(C1)C(CC)C2(C)C | O=S1(=O)CC2CC1C2 | 204.247 | 46.5306 | 0.0421 | 4 | 1 | 25 | 63.6 |
CC1CC(=O)C(=O)C2NC1S2(=O)=O | CC1CC(=O)C(=O)C2NC1S2(=O)=O | true | CC1CC(C)C2CC(C1C)C2(C)C | O=C1CCC2NC(C1=O)S2(=O)=O | 203.219 | 43.4265 | -1.1654 | 5 | 1 | 22 | 80.31 |
C=CC1(CCS1(=O)=O)C1CC(=O)N1 | C=CC1(C2CC(=O)N2)CCS1(=O)=O | false | CCC1(C2CC(C)C2)CCC1(C)C | O=C1CC(C2CCS2(=O)=O)N1 | 201.247 | 47.8795 | -0.3818 | 3 | 1 | 24 | 63.24 |
O=CC12CC3CCC1C3NC(=S)N2 | O=CC12CC3CCC1C3NC(=S)N2 | true | CCC12CC(C)CC3C(CCC31)C2 | S=C1NC2CC3CCC2C3N1 | 196.275 | 52.2834 | 0.2003 | 2 | 2 | 25 | 41.13 |
CCC1=C(NNC=N)C(=O)SN1C | CCc1c(NNC=N)c(=O)sn1C | false | CCCCC1C(C)CC(C)C1CC | O=c1cc[nH]s1 | 200.267 | 54.4801 | 0.53277 | 5 | 3 | 25 | 69.91 |
COC(=N)N(CCN(C)C)C(N)=S | COC(=N)N(CCN(C)C)C(N)=S | true | CCC(C)C(CCC(C)C)C(C)C | 204.299 | 56.7811 | -0.32523 | 4 | 2 | 29 | 65.58 |
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