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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CNN1CC(C)(O)C=C(C)NC1=S | CNN1CC(C)(O)C=C(C)NC1=S | true | CCC1CC(C)(C)CC(C)CC1C | S=C1NC=CCCN1 | 201.295 | 55.8802 | -0.0343 | 3 | 3 | 28 | 47.53 |
OCC1=C2C=C3CC=NN3C2=CS1 | OCc1scc2c1cc1n2N=CC1 | false | CCC1CCC2C3CCCC3CC12 | C1=Nn2c(cc3cscc32)C1 | 192.243 | 53.3318 | 1.5851 | 4 | 1 | 21 | 37.52 |
CC1OC2=CC=CNS(=O)(=O)C2=C1 | CC1C=C2C(=CC=CNS2(=O)=O)O1 | false | CC1CC2CCCCC(C)(C)C2C1 | O=S1(=O)NC=CC=C2OCC=C21 | 199.231 | 47.9085 | 0.6196 | 3 | 1 | 22 | 55.4 |
CCS(=O)(=O)C(=O)C=C(C=C)C#C | C#CC(C=C)=CC(=O)S(=O)(=O)CC | false | CCC(CC)CC(C)C(C)(C)CC | 198.243 | 51.5808 | 0.6933 | 3 | 0 | 23 | 51.21 |
|
CC1(CO1)C1=NSC=C1C1CC1N | CC1(c2nscc2C2CC2N)CO1 | false | CC1CC1C1CCCC1C1(C)CC1 | c1snc(C2CO2)c1C1CC1 | 196.275 | 50.7514 | 1.2031 | 4 | 1 | 25 | 51.44 |
NN1C2=C(CCC2)C2=C1NC(=O)S2 | Nn1c2c(c3sc(=O)[nH]c31)CCC2 | false | CC1CC2C(C)C3CCCC3C2C1 | O=c1[nH]c2[nH]c3c(c2s1)CCC3 | 195.247 | 52.6111 | 0.5936 | 4 | 2 | 22 | 63.81 |
OCS(=O)(=O)OC=NN1CC1C=C | C=CC1CN1N=COS(=O)(=O)CO | false | CCC1CC1CCCC(C)(C)CC | C1CN1 | 206.223 | 46.2736 | -0.9039 | 6 | 1 | 23 | 78.97 |
CNC=CC=CC1=C(O)C(=O)SN1 | CNC=CC=Cc1[nH]sc(=O)c1O | false | CCCCCCC1CCC(C)C1C | O=c1cc[nH]s1 | 198.247 | 53.8382 | 0.8883 | 4 | 3 | 23 | 65.12 |
NC1CC(C=C1)N1C(=N)SC=C1N | N=c1scc(N)n1C1C=CC(N)C1 | false | CC1CCC(C2C(C)CCC2C)C1 | N=c1sccn1C1C=CCC1 | 196.279 | 53.3455 | 0.43957 | 5 | 3 | 25 | 80.82 |
CCNN=C1CS(=O)(=O)N(C)C1C | CCNN=C1CS(=O)(=O)N(C)C1C | true | CCCCC1CC(C)(C)C(C)C1C | N=C1CNS(=O)(=O)C1 | 205.283 | 52.1235 | -0.3844 | 4 | 1 | 28 | 61.77 |
CC1=C(CCO)C2=C(NC(=O)O2)S1 | Cc1sc2[nH]c(=O)oc2c1CCO | false | CCCC1C(C)CC2CC(C)CC21 | O=c1[nH]c2sccc2o1 | 199.231 | 50.2385 | 1.02582 | 4 | 2 | 22 | 66.23 |
NNS(=O)(=O)C=CC1NC(=O)C=C1 | NNS(=O)(=O)C=CC1C=CC(=O)N1 | false | CCC(C)(C)CCC1CCC(C)C1 | O=C1C=CCN1 | 203.223 | 46.4536 | -1.6522 | 4 | 3 | 22 | 101.29 |
CC1NS(=O)(=O)OCCNCC1=C | C=C1CNCCOS(=O)(=O)NC1C | false | CC1CCCCCC(C)(C)CC1C | C=C1CNCCOS(=O)(=O)NC1 | 206.267 | 49.4792 | -0.6147 | 4 | 2 | 27 | 67.43 |
CC1(C)CC1C1=CC=C(S1)C1CC1 | CC1(C)CC1c1ccc(C2CC2)s1 | false | CC1(C)CC1C1CCC(C2CC2)C1 | c1cc(C2CC2)sc1C1CC1 | 192.327 | 57.433 | 4.139 | 1 | 0 | 29 | 0 |
CC(N)C(CO)C(C)C1=CC=NS1 | CC(N)C(CO)C(C)c1ccns1 | false | CCC(C(C)C)C(C)C1CCCC1 | c1cnsc1 | 200.307 | 54.7542 | 1.2023 | 4 | 2 | 29 | 59.14 |
CCCC1=C(Cl)C(=O)C=C(N1)C=C | C=Cc1cc(=O)c(Cl)c(CCC)[nH]1 | false | CCCC1CC(CC)CC(C)C1C | O=c1cc[nH]cc1 | 197.665 | 56.1587 | 2.6238 | 1 | 1 | 25 | 32.86 |
O=C1NNC2=C(N1)S(=O)(=O)COC2 | O=C1NNC2=C(N1)S(=O)(=O)COC2 | true | CC1CCC2CCCC(C)(C)C2C1 | O=C1NNC2=C(N1)S(=O)(=O)COC2 | 205.195 | 41.5679 | -1.6246 | 5 | 3 | 20 | 96.53 |
CC=C(CNC=O)NS(=O)(=O)NO | CC=C(CNC=O)NS(=O)(=O)NO | true | CCCCC(CC)CC(C)(C)CC | 209.227 | 44.8014 | -1.5506 | 4 | 4 | 24 | 107.53 |
|
CC(CS(=O)(=O)C#C)C(C)(O)CO | C#CS(=O)(=O)CC(C)C(C)(O)CO | false | CCC(C)(C)CC(C)C(C)(C)CC | 206.263 | 49.4934 | -0.6287 | 4 | 2 | 27 | 74.6 |
|
CCC(O)C1NC(=S)NNC2CC12 | CCC(O)C1NC(=S)NNC2CC21 | false | CCC(C)C1CC(C)CCC2CC21 | S=C1NCC2CC2NN1 | 201.295 | 53.9859 | -0.5033 | 3 | 4 | 28 | 56.32 |
CNC(C1COC1)S(=O)(=O)C1CO1 | CNC(C1COC1)S(=O)(=O)C1CO1 | true | CCC(C1CCC1)C(C)(C)C1CC1 | O=S(=O)(CC1COC1)C1CO1 | 207.251 | 45.8165 | -1.0506 | 5 | 1 | 26 | 67.93 |
CCN=C(C)NC(=S)N1CC(C)C1 | CCN=C(C)NC(=S)N1CC(C)C1 | true | CCCC(C)CC(C)C1CC(C)C1 | C1CNC1 | 199.323 | 60.1207 | 1.2509 | 2 | 1 | 30 | 27.63 |
CC(C)C1OC2=C(C)SC=C2C=C1 | Cc1scc2c1OC(C(C)C)C=C2 | false | CC(C)C1CCC2CCC(C)C2C1 | C1=Cc2cscc2OC1 | 194.299 | 57.344 | 3.48672 | 2 | 0 | 27 | 9.23 |
N=C1SNC2=C1N1C2C2NC2C1=O | N=c1s[nH]c2c1N1C(=O)C3NC3C21 | false | CC1CCC2C1C1C(C)C3CC3C21 | N=c1s[nH]c2c1N1C(=O)C3NC3C21 | 194.219 | 45.4631 | -0.70263 | 4 | 3 | 19 | 81.89 |
CNC(C)(C#C)C1=C(CN)SN=C1 | C#CC(C)(NC)c1cnsc1CN | false | CCC1CCCC1C(C)(CC)CC | c1cnsc1 | 195.291 | 55.2501 | 0.6696 | 4 | 2 | 26 | 50.94 |
CC1NCC(N)=CS(=O)(=O)C(C)=C1 | CC1=CC(C)NCC(N)=CS1(=O)=O | false | CC1CCC(C)CC(C)(C)C(C)C1 | O=S1(=O)C=CCNCC=C1 | 202.279 | 52.4119 | 0.0968 | 4 | 2 | 27 | 72.19 |
CC=C1CC(NN(C)C(=S)N1)C=C | C=CC1CC(=CC)NC(=S)N(C)N1 | false | CCC1CC(CC)CC(C)C(C)C1 | C=C1CCNNC(=S)N1 | 197.307 | 58.9914 | 1.1594 | 2 | 2 | 28 | 27.3 |
NCC(=C)C=CC1=NSC(CO)=N1 | C=C(C=Cc1nsc(CO)n1)CN | false | CCC(C)CCC1CCC(CC)C1 | c1ncsn1 | 197.263 | 53.0602 | 0.5585 | 5 | 2 | 24 | 72.03 |
N=CNC1=CC2NC1C1=CSN=C21 | N=CNC1=CC2NC1c1csnc12 | false | CCCC1CC2CC1C1CCCC21 | C1=CC2NC1c1csnc12 | 192.247 | 50.7341 | 0.92267 | 4 | 3 | 21 | 60.8 |
OC1C(N2CC2)C(O)(C=C)S1(=O)=O | C=CC1(O)C(N2CC2)C(O)S1(=O)=O | false | CCC1(C)C(C2CC2)C(C)C1(C)C | O=S1(=O)CC(N2CC2)C1 | 205.235 | 45.4344 | -1.708 | 5 | 2 | 24 | 77.61 |
C=CN1C(=N)SN=C1C1CCCC1 | C=Cn1c(C2CCCC2)nsc1=N | false | CCC1C(C)CCC1C1CCCC1 | N=c1[nH]c(C2CCCC2)ns1 | 195.291 | 53.5547 | 2.18217 | 4 | 1 | 26 | 41.67 |
CC1=C2C(CO1)CCCOS2(=O)=O | CC1=C2C(CCCOS2(=O)=O)CO1 | false | CC1CCC2CCCCC(C)(C)C12 | O=S1(=O)OCCCC2COC=C21 | 204.247 | 46.2478 | 1.0045 | 4 | 0 | 25 | 52.6 |
C=CN1C(=N)SC2=C1CCN2C=N | C=Cn1c2c(sc1=N)N(C=N)CC2 | false | CCC1CCC2C(CC)C(C)CC12 | N=c1[nH]c2c(s1)NCC2 | 194.263 | 54.3844 | 1.09914 | 4 | 2 | 23 | 55.87 |
CNC1=NC2=C(S1)N(C=O)C(=O)C2 | CNc1nc2c(s1)N(C=O)C(=O)C2 | false | CCC1CC2CC(C)C(CC)C2C1 | O=C1Cc2ncsc2N1 | 197.219 | 48.9147 | 0.2303 | 5 | 1 | 20 | 62.3 |
CNC(C=CCOS(N)(=O)=O)=NC | CN=C(C=CCOS(N)(=O)=O)NC | false | CCC(CC)CCCCC(C)(C)C | 207.255 | 50.6179 | -0.9896 | 4 | 2 | 26 | 93.78 |
|
CC12CS(=O)(=O)N1C=NC(=N)C2=O | CC12CS(=O)(=O)N1C=NC(=N)C2=O | true | CC1CCC2C(C)(C)CC2(C)C1C | N=C1N=CN2C(CS2(=O)=O)C1=O | 201.207 | 45.2565 | -1.02123 | 4 | 1 | 20 | 90.66 |
CC1=NSC(S1)=NN=CCC1CC1 | Cc1nsc(=NN=CCC2CC2)s1 | false | CC1CCC(CCCCC2CC2)C1 | C(CC1CC1)=NN=c1scns1 | 213.331 | 56.124 | 2.19962 | 5 | 0 | 24 | 37.61 |
CONC(=N)C1=CNC(=O)C(Cl)=C1 | CONC(=N)c1c[nH]c(=O)c(Cl)c1 | false | CCCC(C)C1CCC(C)C(C)C1 | O=c1cccc[nH]1 | 201.613 | 49.0461 | 0.50467 | 3 | 3 | 21 | 77.97 |
OC1=CC(Cl)=C(N1)C1CC1NC=N | N=CNC1CC1c1[nH]c(O)cc1Cl | false | CCCC1CC1C1CC(C)CC1C | c1c[nH]c(C2CC2)c1 | 199.641 | 50.5329 | 1.42627 | 2 | 4 | 23 | 71.9 |
CC1CC(=C)C(O)(C#C)S(=O)(=O)C1 | C#CC1(O)C(=C)CC(C)CS1(=O)=O | false | CCC1(C)C(C)CC(C)CC1(C)C | C=C1CCCS(=O)(=O)C1 | 200.259 | 50.4906 | 0.319 | 3 | 1 | 25 | 54.37 |
CC1=NC(C=C)=NC2=C(N1)SC=N2 | C=CC1=Nc2ncsc2NC(C)=N1 | false | CCC1CC(C)CC2CCCC2C1 | C1=NC=Nc2ncsc2N1 | 192.247 | 56.1377 | 2.203 | 5 | 1 | 21 | 49.64 |
CC12CC3OC1S(=O)(=O)OC2C3N | CC12CC3OC1S(=O)(=O)OC2C3N | true | CC1C2CC3C(C)(C)CC1C3(C)C2 | O=S1(=O)OC2CC3CC2C1O3 | 205.235 | 43.1532 | -0.8228 | 5 | 1 | 24 | 78.62 |
ClC1=C(N=NC2=C1CCCO2)C#C | C#Cc1nnc2c(c1Cl)CCCO2 | false | CCC1CCC2CCCCC2C1C | c1cc2c(nn1)OCCC2 | 194.621 | 48.793 | 1.4363 | 3 | 0 | 20 | 35.01 |
CN=C1NC2=CC3=C(SC=N3)C2=C1 | CN=C1C=C2C(=Cc3ncsc32)N1 | false | CCC1CC2CC3CCCC3C2C1 | N=C1C=C2C(=Cc3ncsc32)N1 | 189.243 | 54.5627 | 1.5125 | 3 | 1 | 20 | 37.28 |
CN=C(NN1CCCS1(=O)=O)C#N | CN=C(C#N)NN1CCCS1(=O)=O | false | CCC(CC)CC1CCCC1(C)C | O=S1(=O)CCCN1 | 202.239 | 47.2175 | -0.92162 | 4 | 1 | 23 | 85.56 |
N#CCCCC1=CC2=C(OC=N2)S1 | N#CCCCc1cc2ncoc2s1 | false | CCCCCC1CC2CCCC2C1 | c1nc2ccsc2o1 | 192.243 | 50.437 | 2.73558 | 4 | 0 | 21 | 49.82 |
NS(=O)(=O)CCC=CC=CNC=N | N=CNC=CC=CCCS(N)(=O)=O | false | CCCCCCCCCC(C)(C)C | 203.267 | 52.7906 | -0.06843 | 3 | 3 | 26 | 96.04 |
|
CC1OC(CC(C#C)S1(=O)=O)C#C | C#CC1CC(C#C)S(=O)(=O)C(C)O1 | false | CCC1CC(C)C(C)(C)C(CC)C1 | O=S1(=O)CCCOC1 | 198.243 | 49.3258 | 0.1711 | 3 | 0 | 23 | 43.37 |
OCC1=CC2C(=C)C1C1=NSC=C21 | C=C1C2C=C(CO)C1c1nscc12 | false | CCC1CC2C(C)C1C1CCCC21 | C=C1C2C=CC1c1nscc12 | 191.255 | 51.9048 | 1.8124 | 3 | 1 | 22 | 33.12 |
CC1=C2C(O)C(C)(C=O)N2SC1=O | Cc1c2n(sc1=O)C(C)(C=O)C2O | false | CCC1(C)C(C)C2C(C)C(C)CC21 | O=c1cc2n(s1)CC2 | 199.231 | 47.9878 | 0.17932 | 5 | 1 | 22 | 59.3 |
CCS(=O)(=O)C=CN(C)C(=N)NO | CCS(=O)(=O)C=CN(C)C(=N)NO | true | CCC(C)C(C)CCC(C)(C)CC | 207.255 | 49.0127 | -0.26233 | 4 | 3 | 26 | 93.49 |
|
CCN1CC(NC1=S)=NN=C(C)C | CCN1CC(=NN=C(C)C)NC1=S | false | CCC1CC(CCC(C)C)CC1C | N=C1CNC(=S)N1 | 198.295 | 59.1987 | 0.9907 | 3 | 1 | 27 | 39.99 |
NCC(=N)NC1COC2=C1SC=C2 | N=C(CN)NC1COc2ccsc21 | false | CCC(C)CC1CCC2CCCC21 | c1cc2c(s1)CCO2 | 197.263 | 52.4718 | 0.70717 | 4 | 3 | 24 | 71.13 |
CC=C(C(=O)NN)C1=CNSC1=O | CC=C(C(=O)NN)c1c[nH]sc1=O | false | CCC(C)C(CC)C1CCCC1C | O=c1cc[nH]s1 | 199.235 | 50.9208 | -0.1704 | 4 | 3 | 22 | 87.98 |
N=C1NC2=NC=NC2C2=CSC=C12 | N=C1NC2=NC=NC2c2cscc21 | false | CC1CC2CCCC2C2CCCC12 | N=C1NC2=NC=NC2c2cscc21 | 190.231 | 52.9514 | 1.15817 | 4 | 2 | 19 | 60.6 |
ON=C1CC2C(N1)=CCOS2(=O)=O | O=S1(=O)OCC=C2NC(=NO)CC21 | false | CCC1CC2CCCC(C)(C)C2C1 | N=C1CC2C(=CCOS2(=O)=O)N1 | 204.207 | 43.717 | -0.6201 | 5 | 2 | 21 | 87.99 |
NC1=C2C3CC(C2=CO1)S(=O)(=O)N3 | Nc1occ2c1C1CC2S(=O)(=O)N1 | false | CC1CCC2C1C1CC2C(C)(C)C1 | O=S1(=O)NC2CC1c1cocc12 | 200.219 | 45.2749 | 0.2807 | 4 | 2 | 21 | 85.33 |
CC(=C)C1=CC(C)(C)NS(=O)(=O)C1 | C=C(C)C1=CC(C)(C)NS(=O)(=O)C1 | false | CC(C)C1CC(C)(C)CC(C)(C)C1 | O=S1(=O)CC=CCN1 | 201.291 | 53.8985 | 1.2005 | 2 | 1 | 28 | 46.17 |
CS(=O)(=O)C1=C(N=CN)C2CC2C1 | CS(=O)(=O)C1=C(N=CN)C2CC2C1 | true | CCCC1C2CC2CC1C(C)(C)C | C1=CC2CC2C1 | 200.263 | 50.7632 | 0.2694 | 3 | 1 | 25 | 72.52 |
ClC1=CN(C=O)N2C(C=C)=CN=C12 | C=Cc1cnc2c(Cl)cn(C=O)n12 | false | CCC1CCC2C(C)CC(CC)C12 | c1cn2[nH]ccc2n1 | 195.609 | 50.4315 | 1.4705 | 4 | 0 | 19 | 39.3 |
CC1NC(CC2C(O)C12)S(N)(=O)=O | CC1NC(S(N)(=O)=O)CC2C(O)C12 | false | CC1CC(C(C)(C)C)CC2C(C)C12 | C1CC2CC2CN1 | 206.267 | 47.0967 | -1.4103 | 4 | 3 | 27 | 92.42 |
C=C1C2CCC11CS(=O)(=O)NC1=N2 | C=C1C2CCC13CS(=O)(=O)NC3=N2 | false | CC1C2CCC13CC(C)(C)CC3C2 | C=C1C2CCC13CS(=O)(=O)NC3=N2 | 198.247 | 48.9525 | 0.0365 | 3 | 1 | 23 | 58.53 |
ClC1=CC(CNN=C)=CC(C=C)=C1 | C=Cc1cc(Cl)cc(CNN=C)c1 | false | CCCCC1CC(C)CC(CC)C1 | c1ccccc1 | 194.665 | 57.9317 | 2.6882 | 2 | 1 | 24 | 24.39 |
CC1C(C#N)C2=CSN=C2N1C=O | CC1C(C#N)c2csnc2N1C=O | false | CCC1C(C)C(CC)C2CCCC12 | c1snc2c1CCN2 | 193.231 | 48.473 | 1.11518 | 4 | 0 | 20 | 56.99 |
COC1=CN2N=NC(C)=C2S1(=O)=O | COC1=Cn2nnc(C)c2S1(=O)=O | false | CCC1CC2CCC(C)C2C1(C)C | O=S1(=O)C=Cn2nncc21 | 201.207 | 43.2268 | -0.22388 | 6 | 0 | 20 | 74.08 |
CCC=CN(C(N)=S)C(=N)C(C)=C | C=C(C)C(=N)N(C=CCC)C(N)=S | false | CCCCC(C(C)C)C(C)C(C)C | 197.307 | 60.5961 | 2.00907 | 2 | 2 | 28 | 53.11 |
|
NN=C1CC=C(O1)C1=C(N)N=CS1 | NN=C1CC=C(c2scnc2N)O1 | false | CCC1CCC(C2CCCC2C)C1 | N=C1CC=C(c2cncs2)O1 | 196.235 | 51.8278 | 0.7587 | 6 | 2 | 21 | 86.52 |
CC1ON2SC(=O)C(C)=C2C1(C)C | Cc1c2n(sc1=O)OC(C)C2(C)C | false | CC1CC2CC(C)C(C)(C)C2C1C | O=c1cc2n(s1)OCC2 | 199.275 | 52.384 | 1.32652 | 4 | 0 | 26 | 31.23 |
CN1C(=O)SC2=C1CN1C=CC=C21 | Cn1c2c(sc1=O)-c1cccn1C2 | false | CC1CC2C3CCCC3CC2C1C | O=c1[nH]c2c(s1)-c1cccn1C2 | 192.243 | 52.088 | 1.277 | 4 | 0 | 21 | 26.93 |
CCC(CC=CC#N)S(=O)(=O)C#C | C#CS(=O)(=O)C(CC)CC=CC#N | false | CCCCCC(CC)C(C)(C)CC | 197.259 | 51.2018 | 1.24038 | 3 | 0 | 24 | 57.93 |
|
COC1CCC2=C1C(NC=O)=NS2 | COC1CCc2snc(NC=O)c21 | false | CCCC1CCC2CCC(CC)C12 | c1nsc2c1CCC2 | 198.247 | 49.8717 | 1.3451 | 4 | 1 | 23 | 51.22 |
CCC(NC)C1CC(=O)NC(=S)N1 | CCC(NC)C1CC(=O)NC(=S)N1 | true | CCC(CC)C1CC(C)CC(C)C1 | O=C1CCNC(=S)N1 | 201.295 | 55.4201 | -0.2526 | 3 | 3 | 28 | 53.16 |
CC#CC(=N)N1C=C(SC1=O)C=C | C=Cc1cn(C(=N)C#CC)c(=O)s1 | false | CCCC(C)C1CC(CC)CC1C | O=c1[nH]ccs1 | 192.243 | 55.2447 | 1.40147 | 4 | 1 | 21 | 45.85 |
NN1C(=S)NN=CCC2(CC2)C1=O | NN1C(=O)C2(CC=NNC1=S)CC2 | false | CC1CCCCC2(CC2)C(C)C1C | O=C1NC(=S)NN=CCC12CC2 | 198.251 | 51.5431 | -0.2671 | 4 | 2 | 23 | 70.72 |
OC1=CC(=NS1)C(C#N)C1CCO1 | N#CC(c1cc(O)sn1)C1CCO1 | false | CCC(C1CCC1)C1CCC(C)C1 | c1cc(CC2CCO2)ns1 | 196.231 | 46.4898 | 1.24478 | 5 | 1 | 21 | 66.14 |
ClC1=C(NOC1=O)C1CCN2CC12 | O=c1o[nH]c(C2CCN3CC23)c1Cl | false | CC1CCC(C2CCC3CC32)C1C | O=c1cc(C2CCN3CC23)[nH]o1 | 200.625 | 47.0577 | 0.7928 | 3 | 1 | 22 | 49.01 |
CCC(NS(=O)(=O)C=O)C1CN1C | CCC(NS(=O)(=O)C=O)C1CN1C | true | CCC(CC(C)(C)CC)C1CC1C | C1CN1 | 206.267 | 49.303 | -0.8114 | 4 | 1 | 27 | 66.25 |
NC(=N)C1=C(Cl)C(Cl)=C(O1)C1CO1 | N=C(N)c1oc(C2CO2)c(Cl)c1Cl | false | CC(C)C1CC(C2CC2)C(C)C1C | c1coc(C2CO2)c1 | 221.043 | 48.4371 | 1.94177 | 3 | 2 | 19 | 75.54 |
CNN1C2CC(C2)(CNC1=S)C#C | C#CC12CNC(=S)N(NC)C(C1)C2 | false | CCC1C(C)CCC2(CC)CC1C2 | S=C1NCC2CC(C2)N1 | 195.291 | 55.7874 | 0.0929 | 2 | 2 | 26 | 27.3 |
CCC1CC1(CS(=O)(=O)C=O)C#C | C#CC1(CS(=O)(=O)C=O)CC1CC | false | CCC1CC1(CC)CC(C)(C)CC | C1CC1 | 200.259 | 50.2013 | 0.6409 | 3 | 0 | 25 | 51.21 |
CC12OC(COS1(=O)=O)C1CC2N1 | CC12OC(COS1(=O)=O)C1CC2N1 | true | CC1(C)CCC2CC1(C)C1CC2C1 | O=S1(=O)OCC2OC1C1CC2N1 | 205.235 | 43.4785 | -0.8081 | 5 | 1 | 24 | 64.63 |
OC(CC=C)C1=C(NC=O)SC=N1 | C=CCC(O)c1ncsc1NC=O | false | CCCC(C)C1CCCC1CCC | c1cscn1 | 198.247 | 51.5745 | 1.3209 | 4 | 2 | 23 | 62.22 |
CCC1(C)NC(=S)NCCC11CN1 | CCC1(C)NC(=S)NCCC12CN2 | false | CCC1(C)CC(C)CCCC12CC2 | S=C1NCCC2(CN1)CN2 | 199.323 | 57.7831 | 0.3649 | 2 | 3 | 30 | 46 |
O=C1C=NOCOCC2=C1SC=N2 | O=C1C=NOCOCc2ncsc21 | false | CC1CCCCCCC2CCCC12 | O=C1C=NOCOCc2ncsc21 | 198.203 | 45.6775 | 0.8159 | 6 | 0 | 19 | 60.78 |
CC(=O)C(=C(N)N)S(=O)(=O)NC=C | C=CNS(=O)(=O)C(C(C)=O)=C(N)N | false | CCCC(C)(C)C(C(C)C)C(C)C | 205.239 | 48.3343 | -1.2752 | 5 | 3 | 24 | 115.28 |
|
CCCC1OC=C(CS1(=O)=O)C=C | C=CC1=COC(CCC)S(=O)(=O)C1 | false | CCCC1CCC(CC)CC1(C)C | O=S1(=O)CC=COC1 | 202.275 | 51.8478 | 1.6275 | 3 | 0 | 27 | 43.37 |
O=C1CC(C=C1)C1=NC(=CS1)C#C | C#Cc1csc(C2C=CC(=O)C2)n1 | false | CCC1CCC(C2CCC(C)C2)C1 | O=C1C=CC(c2nccs2)C1 | 189.239 | 51.554 | 1.737 | 3 | 0 | 20 | 29.96 |
CC(C(C)=C)C(CN)=CS(N)(=O)=O | C=C(C)C(C)C(=CS(N)(=O)=O)CN | false | CCC(CC(C)(C)C)C(C)C(C)C | 204.295 | 54.2226 | 0.3297 | 3 | 2 | 29 | 86.18 |
|
CN1CCC2=C(NCC1=N)C=CS2 | CN1CCc2sccc2NCC1=N | false | CC1CCC2CCCC2CCC1C | N=C1CNc2ccsc2CCN1 | 195.291 | 56.8694 | 1.62517 | 3 | 2 | 26 | 39.12 |
NC1=C(CC=C)C2=NNC(=O)N2S1 | C=CCc1c(N)sn2c(=O)[nH]nc12 | false | CCCC1C(C)CC2C(C)CCC12 | O=c1[nH]nc2ccsn12 | 196.235 | 52.0031 | 0.3948 | 5 | 2 | 21 | 76.18 |
CN1CC(CCC#N)C1S(N)(=O)=O | CN1CC(CCC#N)C1S(N)(=O)=O | true | CCCCC1CC(C)C1C(C)(C)C | C1CNC1 | 203.267 | 47.8622 | -0.53362 | 4 | 1 | 26 | 87.19 |
COC1C2C1C(C)C1OS(=O)(=O)C21 | COC1C2C(C)C3OS(=O)(=O)C3C12 | false | CCC1C2C(C)C3CC(C)(C)C3C12 | O=S1(=O)OC2CC3CC3C21 | 204.247 | 44.5218 | -0.0057 | 4 | 0 | 25 | 52.6 |
CCC1=NC(=NS1)C(ON=C)C=O | C=NOC(C=O)c1nsc(CC)n1 | false | CCCC(CC)C1CCC(CC)C1 | c1ncsn1 | 199.235 | 48.726 | 0.9727 | 6 | 0 | 22 | 64.44 |
CCC12NC1S(=O)(=O)C1OC2C1O | CCC12NC1S(=O)(=O)C1OC2C1O | true | CCC12CC1C(C)(C)C1CC2C1C | O=S1(=O)C2CC(O2)C2NC21 | 205.235 | 43.5333 | -1.4213 | 5 | 2 | 24 | 85.54 |
ON=CC#CCCC1=C(O)SC=C1 | ON=CC#CCCc1ccsc1O | false | CCCCCCCC1CCCC1C | c1ccsc1 | 195.243 | 52.3593 | 1.8497 | 4 | 2 | 22 | 52.82 |
COCC1=C(Cl)C=CC=C1C(N)=N | COCc1c(Cl)cccc1C(=N)N | false | CCCC1C(C)CCCC1C(C)C | c1ccccc1 | 198.653 | 53.1811 | 1.77047 | 2 | 2 | 24 | 59.1 |
CNCC(C)N=C1N(O)SC=C1Cl | CNCC(C)N=c1c(Cl)csn1O | false | CCCC(C)CC1C(C)CCC1C | N=c1ccs[nH]1 | 221.713 | 53.4552 | 0.9489 | 5 | 2 | 25 | 49.55 |
OC1(C#N)C2CNC2C(=C)S1(=O)=O | C=C1C2NCC2C(O)(C#N)S1(=O)=O | false | CCC1(C)C2CCC2C(C)C1(C)C | C=C1C2NCC2CS1(=O)=O | 200.219 | 43.9033 | -1.27132 | 5 | 2 | 21 | 90.19 |
CC12C=CC(C=CCC=C1)S2(=O)=O | CC12C=CCC=CC(C=C1)S2(=O)=O | false | CC12CCCCCC(CC1)C2(C)C | O=S1(=O)C2C=CCC=CC1C=C2 | 196.271 | 53.1498 | 1.6144 | 2 | 0 | 25 | 34.14 |
NC(=O)CCC1=NC(CO)=C(O)S1 | NC(=O)CCc1nc(CO)c(O)s1 | false | CCC1CC(CCC(C)C)CC1C | c1cscn1 | 202.235 | 47.217 | -0.2411 | 5 | 3 | 23 | 96.44 |
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