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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NC12CC3OC1C3C1=C2OC=C1Cl | NC12CC3OC1C3c1c(Cl)coc12 | false | CC1CCC2C1C1C3CC1C2(C)C3 | c1cc2c(o1)C1CC3OC1C23 | 197.621 | 45.6024 | 1.3553 | 3 | 1 | 21 | 48.39 |
CC1=C2C3OCC3NC(=S)N2N=N1 | Cc1nnn2c1C1OCC1NC2=S | false | CC1CC2CCC2C2C(C)CCC12 | S=C1NC2COC2c2cnnn21 | 196.235 | 48.3717 | -0.23738 | 5 | 1 | 21 | 51.97 |
NCC=CC1=NSC2=C1OC(=O)C2 | NCC=Cc1nsc2c1OC(=O)C2 | false | CCCCC1CCC2CC(C)CC12 | O=C1Cc2sncc2O1 | 196.231 | 49.5414 | 0.5765 | 5 | 1 | 21 | 65.21 |
COC(=C)C=CC1=NC(=N)N(O)S1 | C=C(C=Cc1nc(=N)n(O)s1)OC | false | CCC(C)CCC1CC(C)C(C)C1 | N=c1ncs[nH]1 | 199.235 | 48.3262 | 0.83467 | 6 | 2 | 22 | 71.13 |
CN1C=NS(=O)(=O)C2C(C3CC3)N12 | CN1C=NS(=O)(=O)C2C(C3CC3)N21 | false | CC1CCC(C)(C)C2C1C2C1CC1 | O=S1(=O)N=CNN2C(C3CC3)C21 | 201.251 | 47.3138 | -0.3748 | 4 | 0 | 24 | 52.75 |
CON=C1C=C(Cl)C=CN1OC=C | C=COn1ccc(Cl)cc1=NOC | false | CCCC1CCC(C)CC1CCC | N=c1cccc[nH]1 | 200.625 | 48.791 | 1.1757 | 4 | 0 | 22 | 35.75 |
CN1OC(C#CC=C)C(O)S1(=O)=O | C=CC#CC1ON(C)S(=O)(=O)C1O | false | CCCCC1CC(C)C(C)(C)C1C | O=S1(=O)CCON1 | 203.219 | 45.5356 | -0.9304 | 4 | 1 | 22 | 66.84 |
COC1C2CCC3=C(C12)C(Cl)=CN3 | COC1C2CCc3[nH]cc(Cl)c3C21 | false | CCC1C2CCC3CCC(C)C3C12 | c1cc2c([nH]1)CCC1CC21 | 197.665 | 51.1517 | 2.3427 | 1 | 1 | 25 | 25.02 |
CC(=O)C1NC2=CSN=C2C=C1C | CC(=O)C1Nc2csnc2C=C1C | false | CC(C)C1CC2CCCC2CC1C | C1=Cc2nscc2NC1 | 194.259 | 53.8567 | 1.9295 | 4 | 1 | 23 | 41.99 |
NN1C2CC2C=CCN=CNC1=S | NN1C(=S)NC=NCC=CC2CC21 | false | CC1CCCCCCC2CC2C1C | S=C1NC=NCC=CC2CC2N1 | 196.279 | 56.1541 | 0.0232 | 3 | 2 | 25 | 53.65 |
CN(C=O)N1C2C(O)C2N(C)C1=S | CN1C(=S)N(N(C)C=O)C2C(O)C21 | false | CCC(C)C1C(C)C(C)C2C(C)C12 | S=C1NC2CC2N1 | 201.251 | 49.6098 | -1.3664 | 3 | 1 | 24 | 47.02 |
CON1N=CC(Cl)=C1CNCC=C | C=CCNCc1c(Cl)cnn1OC | false | CCCCCC1C(C)CCC1CC | c1cn[nH]c1 | 201.657 | 51.6447 | 0.8705 | 4 | 1 | 25 | 39.08 |
NC(=S)NC(=O)OC12CC1C=CC2 | NC(=S)NC(=O)OC12CC=CC1C2 | false | CC(C)CC(C)CC12CCCC1C2 | C1=CC2CC2C1 | 198.247 | 50.9971 | 0.6748 | 3 | 2 | 23 | 64.35 |
CC1C=NOCCC2=C(C)C=C1S2 | Cc1cc2sc1CCON=CC2C | false | CC1CC2CC1CCCCCC2C | C1=NOCCc2ccc(s2)C1 | 195.287 | 55.619 | 2.71852 | 3 | 0 | 26 | 21.59 |
CC(CC#N)=CC1=C(CO)SC=N1 | CC(=Cc1ncsc1CO)CC#N | false | CCCC(C)CC1CCCC1CC | c1cscn1 | 194.259 | 51.9178 | 1.95238 | 4 | 1 | 23 | 56.91 |
C=C1C=NN=C2C1CC1=NSN=C21 | C=C1C=NN=C2c3nsnc3CC12 | false | CC1CCCC2C1CC1CCCC12 | C=C1C=NN=C2c3nsnc3CC12 | 190.231 | 51.272 | 1.0551 | 5 | 0 | 19 | 50.5 |
CN1C2CC3NC(C2C3=C)S1(=O)=O | C=C1C2CC3C1C(N2)S(=O)(=O)N3C | false | CC1C2CC3C1C(C2)C(C)(C)C3C | C=C1C2CC3NS(=O)(=O)C(N2)C13 | 200.263 | 48.4295 | -0.4958 | 3 | 1 | 25 | 49.41 |
NC1=NN=CC(O)CC(=O)S1(=O)=O | NC1=NN=CC(O)CC(=O)S1(=O)=O | true | CC1CCCC(C)C(C)(C)C(C)C1 | O=C1CCC=NN=CS1(=O)=O | 205.195 | 44.665 | -2.0071 | 7 | 2 | 20 | 122.18 |
CN1C2C3(C)CNCC23N(C)C1=S | CN1C(=S)N(C)C23CNCC2(C)C13 | false | CC1C(C)C2C3(C)CCCC23C1C | S=C1NC2C3CNCC32N1 | 197.307 | 55.6197 | -0.121 | 2 | 1 | 28 | 18.51 |
CC1=NCC2=C(N1C=N)C(N)=CS2 | CC1=NCc2scc(N)c2N1C=N | false | CCC1C(C)CCC2CCC(C)C21 | C1=NCc2sccc2N1 | 194.263 | 56.8071 | 1.67577 | 4 | 2 | 23 | 65.47 |
CN1N(CC#C)C(=S)NOCC1=O | C#CCN1C(=S)NOCC(=O)N1C | false | CCCC1C(C)CCCC(C)C1C | O=C1CONC(=S)NN1 | 199.235 | 49.9947 | -0.8853 | 3 | 1 | 22 | 44.81 |
CC1=NC(O)=CN1N1CCS1(=O)=O | Cc1nc(O)cn1N1CCS1(=O)=O | false | CC1CC(C)C(C2CCC2(C)C)C1 | O=S1(=O)CCN1n1ccnc1 | 203.223 | 45.4996 | -0.82148 | 5 | 1 | 22 | 75.43 |
NC1=C2C=CCCCNC(S1)=C2Cl | Nc1sc2c(Cl)c1C=CCCCN2 | false | CC1CC2CCCCCCC1C2C | C1=Cc2csc(c2)NCCC1 | 214.721 | 60.4991 | 3.2026 | 3 | 2 | 24 | 38.05 |
CNCCC1(CC1)S(=O)(=O)CCO | CNCCC1(S(=O)(=O)CCO)CC1 | false | CCCCC1(C(C)(C)CCC)CC1 | C1CC1 | 207.295 | 51.3813 | -0.4644 | 4 | 2 | 30 | 66.4 |
CCC1CC2(CNC(=S)NC2=O)N1 | CCC1CC2(CNC(=S)NC2=O)N1 | true | CCC1CC2(CCC(C)CC2C)C1 | O=C1NC(=S)NCC12CCN2 | 199.279 | 53.3061 | -0.4986 | 3 | 3 | 26 | 53.16 |
CNC1CC2=C(NCC1N)C=NS2 | CNC1Cc2sncc2NCC1N | false | CCC1CC2CCCC2CCC1C | c1nsc2c1NCCCC2 | 198.295 | 55.1308 | 0.0264 | 5 | 3 | 27 | 62.97 |
NCC1OCON(C1=C)S(N)(=O)=O | C=C1C(CN)OCON1S(N)(=O)=O | false | CCC1CCCC(C(C)(C)C)C1C | C=C1COCON1 | 209.227 | 43.9656 | -1.7478 | 5 | 2 | 24 | 107.88 |
CC=C1CC2(C)NC1C1=NSN=C21 | CC=C1CC2(C)NC1c1nsnc12 | false | CCC1CC2(C)CC1C1CCCC12 | C=C1CC2NC1c1nsnc12 | 193.275 | 51.5117 | 1.7476 | 4 | 1 | 24 | 37.81 |
CC=CC(=O)NS(=O)(=O)C(C)C#N | CC=CC(=O)NS(=O)(=O)C(C)C#N | true | CCCC(C)CC(C)(C)C(C)CC | 202.235 | 46.9515 | -0.07942 | 4 | 1 | 23 | 87.03 |
|
CCNN1CC2(CN)NC2S1(=O)=O | CCNN1CC2(CN)NC2S1(=O)=O | true | CCCC1CC2(CC)CC2C1(C)C | O=S1(=O)NCC2NC21 | 206.271 | 48.0116 | -2.2169 | 5 | 3 | 27 | 97.37 |
CC=C1CC2=NC(=N)SN2CC1O | CC=C1Cc2nc(=N)sn2CC1O | false | CCC1CC2CC(C)CC2CC1C | C=C1CCn2sc(=N)nc2C1 | 197.263 | 49.4265 | 0.28737 | 5 | 2 | 24 | 61.9 |
CC1CCNS(=O)(=O)N(C=O)C1=C | C=C1C(C)CCNS(=O)(=O)N1C=O | false | CCC1C(C)C(C)CCCC1(C)C | C=C1CCCNS(=O)(=O)N1 | 204.251 | 47.7465 | -0.1673 | 3 | 1 | 25 | 66.48 |
O=C1C2CC3CC1(CS3(=O)=O)C=C2 | O=C1C2C=CC13CC(C2)S(=O)(=O)C3 | false | CC1C2CCC13CC(C2)C(C)(C)C3 | O=C1C2C=CC13CC(C2)S(=O)(=O)C3 | 198.243 | 46.8788 | 0.3187 | 3 | 0 | 23 | 51.21 |
CC(OC=O)C=CS(=O)(=O)N1CC1 | CC(C=CS(=O)(=O)N1CC1)OC=O | false | CCCC(C)CCC(C)(C)C1CC1 | C1CN1 | 205.235 | 46.2438 | -0.293 | 4 | 0 | 24 | 63.45 |
CONC(=O)C12CNS(=O)(=O)C1N2 | CONC(=O)C12CNS(=O)(=O)C1N2 | true | CCCC(C)C12CCC(C)(C)C1C2 | O=S1(=O)NCC2NC21 | 207.211 | 41.7289 | -2.7349 | 5 | 3 | 22 | 106.44 |
C=CNC(=S)N1N=CON=C1C=C | C=CNC(=S)N1N=CON=C1C=C | true | CCCC(C)C1CCCCC1CC | C1=NNC=NO1 | 196.235 | 54.9787 | 0.7794 | 4 | 1 | 21 | 49.22 |
CC1CCC(=C)C2=NSC(=N)N2N1 | C=C1CCC(C)Nn2c1nsc2=N | false | CC1CCC(C)C2CCC(C)C2C1 | C=C1CCCNn2c1nsc2=N | 196.279 | 53.0494 | 1.16307 | 5 | 2 | 25 | 53.7 |
NC(=S)N1C2CC3N(CC13C#N)C2 | N#CC12CN3CC(CC31)N2C(N)=S | false | CCC12CC3CC(CC31)C2C(C)C | C1C2CN3CC(N2)C13 | 194.263 | 50.7344 | -0.73552 | 3 | 1 | 23 | 56.29 |
CC1CC2CC2(C1)NC(=S)N(C)O | CC1CC2CC2(NC(=S)N(C)O)C1 | false | CC1CC2CC2(CC(C)C(C)C)C1 | C1CC2CC2C1 | 200.307 | 54.5192 | 1.3705 | 2 | 2 | 29 | 35.5 |
CC1CN1C1=C(C)SC(C)=C1CO | Cc1sc(C)c(N2CC2C)c1CO | false | CCC1C(C)CC(C)C1C1CC1C | c1cc(N2CC2)cs1 | 197.303 | 56.5238 | 2.06574 | 3 | 1 | 28 | 23.24 |
CC(=O)CC1=C2SN=CN2SC1=O | CC(=O)Cc1c(=O)sn2cnsc12 | false | CC(C)CC1C(C)CC2CCCC21 | O=c1cc2sncn2s1 | 214.271 | 51.601 | 0.949 | 6 | 0 | 19 | 51.44 |
CC1NC(=S)NC(C#C)=C1C1CO1 | C#CC1=C(C2CO2)C(C)NC(=S)N1 | false | CCC1CC(C)CC(C)C1C1CC1 | S=C1NC=C(C2CO2)CN1 | 194.259 | 53.9304 | 0.1387 | 2 | 2 | 23 | 36.59 |
NC1C(O)CC2C1NC1=C2SC=N1 | NC1C(O)CC2c3scnc3NC21 | false | CC1CC2C3CCCC3CC2C1C | c1nc2c(s1)C1CCCC1N2 | 197.263 | 50.8649 | 0.1127 | 5 | 3 | 24 | 71.17 |
CC1CC2N1C(=NO)C1=NSC=C21 | CC1CC2c3csnc3C(=NO)N12 | false | CCC1C2CCCC2C2CC(C)C12 | N=C1c2nscc2C2CCN12 | 195.247 | 49.0965 | 1.4278 | 4 | 1 | 22 | 48.72 |
CC1(CC(O)S(=O)(=O)C1)C(=O)CO | CC1(C(=O)CO)CC(O)S(=O)(=O)C1 | false | CCC(C)C1(C)CC(C)C(C)(C)C1 | O=S1(=O)CCCC1 | 208.235 | 44.6104 | -1.309 | 5 | 2 | 25 | 91.67 |
CNC1=CSC(CCC(O)C#C)=C1 | C#CC(O)CCc1cc(NC)cs1 | false | CCC(C)CCC1CCC(CC)C1 | c1ccsc1 | 195.287 | 57.0265 | 1.7165 | 3 | 2 | 26 | 32.26 |
N=C1N(SC2=C1CCCC=C2)C=O | N=c1c2c(sn1C=O)C=CCCC2 | false | CCC1CC2CCCCCC2C1C | N=c1[nH]sc2c1CCCC=C2 | 194.259 | 52.2842 | 1.41687 | 4 | 1 | 23 | 45.85 |
CC#CCN(C)C(=N)NC(=S)NO | CC#CCN(C)C(=N)NC(=S)NO | true | CCCCC(C)C(C)CC(C)CC | 200.267 | 54.4626 | -0.27043 | 3 | 4 | 25 | 71.38 |
|
ON1C=NC2CC22OS(=O)(=O)CC12 | O=S1(=O)CC2N(O)C=NC3CC32O1 | false | CC1CCC2CC23CC(C)(C)CC13 | O=S1(=O)CC2NC=NC3CC32O1 | 204.207 | 41.9133 | -1.0408 | 6 | 1 | 21 | 79.2 |
CC12CCC1N=C1SC=C(N)N1O2 | CC12CCC1N=C1SC=C(N)N1O2 | true | CC1CCC2CC3CCC3(C)CC12 | C1=CN2OC3CCC3N=C2S1 | 197.263 | 51.6474 | 1.0151 | 5 | 1 | 24 | 50.85 |
CCNN=C(C)C=CS(=O)(=O)C=O | CCNN=C(C)C=CS(=O)(=O)C=O | true | CCCCC(C)CCC(C)(C)CC | 204.251 | 51.596 | 0.0905 | 5 | 1 | 25 | 75.6 |
|
CN1C(C)=CC=CC(C)(N)S1(=O)=O | CC1=CC=CC(C)(N)S(=O)(=O)N1C | false | CC1CCCC(C)(C)C(C)(C)C1C | O=S1(=O)CC=CC=CN1 | 202.279 | 52.1722 | 0.3965 | 3 | 1 | 27 | 63.4 |
CC1NC2CC3C2S(=O)(=O)C(=O)C13 | CC1NC2CC3C1C(=O)S(=O)(=O)C23 | false | CC1CC2CC3C1C(C)C(C)(C)C23 | O=C1C2CNC3CC2C3S1(=O)=O | 201.247 | 45.6975 | -0.6936 | 4 | 1 | 24 | 63.24 |
NC(=N)OC1=C(NCC=C)C=CS1 | C=CCNc1ccsc1OC(=N)N | false | CCCCC1CCCC1CC(C)C | c1ccsc1 | 197.263 | 55.5478 | 1.61827 | 4 | 3 | 24 | 71.13 |
NC1CC1CC1=COC2=C1C=NS2 | NC1CC1Cc1coc2sncc12 | false | CC1CC1CC1CCC2CCCC21 | c1oc2sncc2c1CC1CC1 | 194.259 | 51.6724 | 1.779 | 4 | 1 | 23 | 52.05 |
NS(=O)(=O)C(=C)C1(CO)CC=NO1 | C=C(C1(CO)CC=NO1)S(N)(=O)=O | false | CCC1(C(C)C(C)(C)C)CCCC1 | C1=NOCC1 | 206.223 | 46.258 | -1.0742 | 5 | 2 | 23 | 101.98 |
CN1CC(N(O)C=O)C(=C)S1(=O)=O | C=C1C(N(O)C=O)CN(C)S1(=O)=O | false | CCC(C)C1CC(C)C(C)(C)C1C | C=C1CCNS1(=O)=O | 206.223 | 44.1673 | -1.0085 | 4 | 1 | 23 | 77.92 |
OCC1=CCN=C2SN=CN2C1=C | C=C1C(CO)=CCN=C2SN=CN12 | false | CCC1CCCC2CCCC2C1C | C=C1C=CCN=C2SN=CN12 | 195.247 | 54.5328 | 0.7805 | 5 | 1 | 22 | 48.19 |
NC1=CS(=O)(=O)C(=O)CC(=O)NN1 | NC1=CS(=O)(=O)C(=O)CC(=O)NN1 | true | CC1CCC(C)CC(C)(C)C(C)C1 | O=C1CC(=O)S(=O)(=O)C=CNN1 | 205.195 | 42.0926 | -2.2901 | 6 | 3 | 20 | 118.36 |
OC1CC(=C)C(=O)S(=O)(=O)CC1O | C=C1CC(O)C(O)CS(=O)(=O)C1=O | false | CC1CC(C)C(C)C(C)(C)CC1C | C=C1CCCCS(=O)(=O)C1=O | 206.219 | 44.5644 | -1.3905 | 5 | 2 | 23 | 91.67 |
CC1NN2C(CNNS2(=O)=O)C1C | CC1NN2C(CNNS2(=O)=O)C1C | true | CC1CC2C(CCCC2(C)C)C1C | O=S1(=O)NNCC2CCNN21 | 206.271 | 47.4469 | -1.4476 | 4 | 3 | 27 | 73.47 |
NC1CC2(O)CC3=NSN=C3NC12 | NC1CC2(O)Cc3nsnc3NC12 | false | CC1CC2(C)CC3CCCC3CC12 | C1CC2Nc3nsnc3CC12 | 198.251 | 48.5659 | -0.6632 | 6 | 3 | 23 | 84.06 |
CCN(O)C(=S)N(C)C(C)C1CN1 | CCN(O)C(=S)N(C)C(C)C1CN1 | true | CCC(C)C(C)C(C)C(C)C1CC1 | C1CN1 | 203.311 | 55.7802 | 0.2745 | 3 | 2 | 30 | 48.65 |
O=S1(=O)NNC(C2CN12)C1CNC1 | O=S1(=O)NNC(C2CNC2)C2CN21 | false | CC1(C)CCC(C2CCC2)C2CC21 | O=S1(=O)NNC(C2CNC2)C2CN21 | 204.255 | 45.8329 | -2.3888 | 4 | 3 | 25 | 73.24 |
NCC1CC(N)CC2=C1SNC2=O | NCC1CC(N)Cc2c1s[nH]c2=O | false | CCC1CC(C)CC2C(C)CCC12 | O=c1[nH]sc2c1CCCC2 | 199.279 | 53.0315 | -0.2478 | 4 | 3 | 26 | 84.9 |
CCC1=C(C=C(C)S1)S(=O)(=O)CO | CCc1sc(C)cc1S(=O)(=O)CO | false | CCC1CC(C)CC1C(C)(C)CC | c1ccsc1 | 220.315 | 52.7056 | 1.34242 | 4 | 1 | 25 | 54.37 |
CC1=CC=CCC2=C(O1)SC=C2N | CC1=CC=CCc2c(N)csc2O1 | false | CC1CCCCC2C(C)CCC2C1 | C1=CCc2ccsc2OC=C1 | 193.271 | 55.9604 | 2.7252 | 3 | 1 | 24 | 35.25 |
CCCOC1=C(CC=O)SC(=N)N1 | CCCOc1[nH]c(=N)sc1CC=O | false | CCCCC1CC(C)CC1CCC | N=c1[nH]ccs1 | 200.263 | 50.0784 | 1.08587 | 4 | 2 | 25 | 65.94 |
CS(=O)(=O)N1CC2C3CC(O)(C3)C12 | CS(=O)(=O)N1CC2C3CC(O)(C3)C21 | false | CC(C)(C)C1CC2C3CC(C)(C3)C21 | C1C2CC1C1NCC21 | 203.263 | 46.5016 | -0.5989 | 3 | 1 | 26 | 57.61 |
CS(=O)(=O)CCC1=C(N)NC(=N)N1 | CS(=O)(=O)CCc1[nH]c(=N)[nH]c1N | false | CC1CC(C)C(CCC(C)(C)C)C1 | N=c1[nH]cc[nH]1 | 204.255 | 48.8253 | -1.00843 | 4 | 4 | 25 | 115.59 |
COC1=C(C=C2COCO2)C=NS1 | COc1sncc1C=C1COCO1 | false | CCC1CCCC1CC1CCCC1 | C(=C1COCO1)c1cnsc1 | 199.231 | 48.547 | 1.4969 | 5 | 0 | 22 | 40.58 |
CS(=O)(=O)NC=C1CCCC1C=C | C=CC1CCCC1=CNS(C)(=O)=O | false | CCC1CCCC1CCC(C)(C)C | C=C1CCCC1 | 201.291 | 53.6005 | 1.4056 | 2 | 1 | 28 | 46.17 |
CC1C2CCN=CNS(=O)(=O)C12N | CC1C2CCN=CNS(=O)(=O)C12N | true | CC1C2CCCCCC(C)(C)C12C | O=S1(=O)NC=NCCC2CC21 | 203.267 | 49.6039 | -0.7413 | 4 | 2 | 26 | 84.55 |
CC(C)(O)C(CO)NC1=CSN=C1 | CC(C)(O)C(CO)Nc1cnsc1 | false | CCC(CC1CCCC1)C(C)(C)C | c1cnsc1 | 202.279 | 52.9083 | 0.6868 | 5 | 3 | 27 | 65.38 |
CCC1NN=CC(=C1)C1=NSN=C1 | CCC1C=C(c2cnsn2)C=NN1 | false | CCC1CCCC(C2CCCC2)C1 | C1=NNCC=C1c1cnsn1 | 194.263 | 53.5927 | 1.2891 | 5 | 1 | 23 | 50.17 |
CC1CC2CCC(N=CN1)S2(=O)=O | CC1CC2CCC(N=CN1)S2(=O)=O | true | CC1CCCC2CCC(C1)C2(C)C | O=S1(=O)C2CCNC=NC1CC2 | 202.279 | 51.4365 | 0.2998 | 4 | 1 | 27 | 58.53 |
NC1C2C3CCC1CC3NS2(=O)=O | NC1C2CCC3C(C2)NS(=O)(=O)C13 | false | CC1C2CCC3C(C2)CC(C)(C)C13 | O=S1(=O)NC2CC3CCC2C1C3 | 202.279 | 48.4379 | -0.5862 | 3 | 2 | 27 | 72.19 |
CC1CC2C(N2N=C1)C1=NSN=C1 | CC1C=NN2C(C1)C2c1cnsn1 | false | CC1CCC2C(C1)C2C1CCCC1 | C1=NN2C(CC1)C2c1cnsn1 | 194.263 | 50.55 | 1.289 | 5 | 0 | 23 | 41.15 |
COC1CC1C1=C(CO)OC=C1Cl | COC1CC1c1c(Cl)coc1CO | false | CCC1CC1C1C(C)CCC1CC | c1cc(C2CC2)co1 | 202.637 | 47.7958 | 1.9276 | 3 | 1 | 24 | 42.6 |
O=COC(C#C)C1NC(=S)NN=C1 | C#CC(OC=O)C1C=NNC(=S)N1 | false | CCCC(CC)C1CCCC(C)C1 | S=C1NCC=NN1 | 197.219 | 50.9194 | -1.0067 | 4 | 2 | 20 | 62.72 |
O=C1CC2=CSC=C2CC(=C1)C#C | C#CC1=CC(=O)Cc2cscc2C1 | false | CCC1CC(C)CC2CCCC2C1 | O=C1C=CCc2cscc2C1 | 188.251 | 53.65 | 1.9754 | 2 | 0 | 21 | 17.07 |
CC(C#N)(N1CC1C=C)S(N)(=O)=O | C=CC1CN1C(C)(C#N)S(N)(=O)=O | false | CCC1CC1C(C)(CC)C(C)(C)C | C1CN1 | 201.251 | 47.8162 | -0.61512 | 4 | 1 | 24 | 86.96 |
CN(CCCC=C)C1=CSN=C1C | C=CCCCN(C)c1csnc1C | false | CCCCCC(C)C1CCCC1C | c1cnsc1 | 196.319 | 59.552 | 2.85392 | 3 | 0 | 29 | 16.13 |
CCC(=CC=C)C1(C)CNS1(=O)=O | C=CC=C(CC)C1(C)CNS1(=O)=O | false | CCCC(CC)C1(C)CCC1(C)C | O=S1(=O)CCN1 | 201.291 | 53.8985 | 1.2005 | 2 | 1 | 28 | 46.17 |
C=NN=C1NOCC2=C(N1)C=CS2 | C=NN=C1NOCc2sccc2N1 | false | CCCC1CCCC2CCCC2C1 | N=C1NOCc2sccc2N1 | 196.235 | 52.8504 | 1.1664 | 4 | 2 | 21 | 58.01 |
CC1CS(=O)(=O)CN1N=CCC=C | C=CCC=NN1CS(=O)(=O)CC1C | false | CCCCCC1CC(C)(C)CC1C | O=S1(=O)CCNC1 | 202.279 | 53.2608 | 0.6247 | 4 | 0 | 27 | 49.74 |
OC1COC2=CN3N=CC(Cl)=C3C12 | OC1COC2=Cn3ncc(Cl)c3C21 | false | CC1CCC2CC3CCC(C)C3C12 | C1=C2OCCC2c2ccnn21 | 198.609 | 46.2098 | 0.8232 | 4 | 1 | 20 | 47.28 |
CC(O)C1=CC2=C(CCC2(C)O)S1 | CC(O)c1cc2c(s1)CCC2(C)O | false | CC(C)C1CC2CCC(C)(C)C2C1 | c1cc2c(s1)CCC2 | 198.287 | 52.8446 | 1.9551 | 3 | 2 | 27 | 40.46 |
NN1C=CC(=C)C2C1=NNS2(=O)=O | C=C1C=CN(N)C2=NNS(=O)(=O)C12 | false | CC1CCC(C)C2C1CCC2(C)C | C=C1C=CNC2=NNS(=O)(=O)C12 | 200.223 | 47.5849 | -1.1393 | 5 | 2 | 21 | 87.79 |
CC1=C(C=CC=O)N2C=NN=C2S1 | Cc1sc2nncn2c1C=CC=O | false | CCCCC1C(C)CC2CCCC21 | c1cn2cnnc2s1 | 193.231 | 50.699 | 1.31132 | 5 | 0 | 20 | 47.26 |
CC12OCC1C(C)(CS2(=O)=O)C#C | C#CC1(C)CS(=O)(=O)C2(C)OCC12 | false | CCC1(C)CC(C)(C)C2(C)CCC12 | O=S1(=O)CCC2COC21 | 200.259 | 48.5738 | 0.4169 | 3 | 0 | 25 | 43.37 |
NN=C1OC2=C(S1)C1C3CN1CC23 | NN=c1oc2c(s1)C1C3CN1CC23 | false | CCC1CC2C3CC4CC3C4C2C1 | N=c1oc2c(s1)C1C3CN1CC23 | 195.247 | 46.8804 | 0.1992 | 5 | 1 | 22 | 54.76 |
OS(=O)(=O)C1CNC1CCCC=C | C=CCCCC1NCC1S(=O)(=O)O | false | CCCCCC1CCC1C(C)(C)C | C1CNC1 | 205.279 | 51.1753 | 0.5709 | 3 | 2 | 28 | 66.4 |
COC=C(C1CC1)C1=CC=C(N)S1 | COC=C(c1ccc(N)s1)C1CC1 | false | CCCC(C1CC1)C1CCC(C)C1 | C=C(c1cccs1)C1CC1 | 195.287 | 56.4414 | 2.7276 | 3 | 1 | 26 | 35.25 |
ON=CC1=CC2CC2(O)CS1(=O)=O | O=S1(=O)CC2(O)CC2C=C1C=NO | false | CCCC1CC2CC2(C)CC1(C)C | O=S1(=O)C=CC2CC2C1 | 203.219 | 45.2051 | -0.4903 | 5 | 2 | 22 | 86.96 |
NCC1=C(Cl)C(=N)C(CCO)=NN1 | N=c1c(CCO)n[nH]c(CN)c1Cl | false | CCCC1CCC(CC)C(C)C1C | N=c1cc[nH]nc1 | 202.645 | 48.1336 | -0.46393 | 4 | 4 | 24 | 98.78 |
CNCC1=CCNCCCS1(=O)=O | CNCC1=CCNCCCS1(=O)=O | true | CCCC1CCCCCCC1(C)C | O=S1(=O)C=CCNCCC1 | 204.295 | 53.2832 | -0.5022 | 4 | 2 | 29 | 58.2 |
NCC=CC1=C(Cl)C(=N)N=C(N)O1 | N=c1nc(N)oc(C=CCN)c1Cl | false | CCCCC1CC(C)CC(C)C1C | N=c1ccocn1 | 200.629 | 49.8685 | 0.36157 | 5 | 3 | 22 | 101.92 |
COC(C)C1=CSC2=C1N1CC1C2 | COC(C)c1csc2c1N1CC1C2 | false | CCC(C)C1CCC2CC3CC3C21 | c1cc2c(s1)CC1CN21 | 195.287 | 54.581 | 2.2002 | 3 | 0 | 26 | 12.24 |
CNNC(=S)NC1C(C)NC1C=O | CNNC(=S)NC1C(C)NC1C=O | true | CCCC(C)CC1C(C)CC1CC | C1CNC1 | 202.283 | 54.1668 | -1.4873 | 4 | 4 | 27 | 65.19 |
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