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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=CC(CC#N)CC2=C1N=CS2 | CC1=CC(CC#N)Cc2scnc21 | false | CCCC1CC(C)C2CCCC2C1 | C1=Cc2ncsc2CC1 | 190.271 | 53.189 | 2.63238 | 3 | 0 | 23 | 36.68 |
CC(=C)CN=C1N(SN=C1C)C=N | C=C(C)CN=c1c(C)nsn1C=N | false | CCC1CCC(C)C1CCC(C)C | N=c1cns[nH]1 | 196.279 | 54.2667 | 1.18499 | 5 | 1 | 25 | 54.03 |
CC1=C2NC(=S)N3NCCC23C=C1 | CC1=C2NC(=S)N3NCCC23C=C1 | true | CC1CC2C(C)CCC23CCCC13 | S=C1NC2=CC=CC23CCNN13 | 193.275 | 54.7634 | 0.6674 | 2 | 2 | 24 | 27.3 |
O=S1(=O)C2CC=CC11COC=C1O2 | O=S1(=O)C2CC=CC13COC=C3O2 | false | CC1(C)C2CCCC13CCCC3C2 | O=S1(=O)C2CC=CC13COC=C3O2 | 200.215 | 44.3158 | 0.3278 | 4 | 0 | 21 | 52.6 |
COC1=CSC2=C1NC=C2C(O)=O | COc1csc2c(C(=O)O)c[nH]c12 | false | CCC1CCC2C(C(C)C)CCC12 | c1cc2sccc2[nH]1 | 197.215 | 49.687 | 1.9362 | 3 | 2 | 20 | 62.32 |
OC1=C(SN=C1C#N)C#CCC#N | N#CCC#Cc1snc(C#N)c1O | false | CCCCCC1CCC(CC)C1C | c1cnsc1 | 189.199 | 45.6018 | 0.98556 | 5 | 1 | 16 | 80.7 |
CCNC1=NC=C2CCNC(=S)N12 | CCNc1ncc2n1C(=S)NCC2 | false | CCCC1CCC2CCCC(C)C12 | S=C1NCCc2cncn21 | 196.279 | 56.0934 | 0.5936 | 4 | 2 | 25 | 41.88 |
CNCC(=O)N(CS(N)(=O)=O)C=C | C=CN(CS(N)(=O)=O)C(=O)CNC | false | CCCC(C)C(CC)CC(C)(C)C | 207.255 | 48.9439 | -1.5761 | 4 | 2 | 26 | 92.5 |
|
CC12CC1ON1C(=O)S(=O)(=O)C=C21 | CC12CC1ON1C(=O)S(=O)(=O)C=C12 | false | CC1C2CC3CC3(C)C2CC1(C)C | O=C1N2OC3CC3C2=CS1(=O)=O | 201.203 | 41.8348 | 0.402 | 4 | 0 | 20 | 63.68 |
C1COC(C1)=CC#CC1=NC=NS1 | C(#Cc1ncns1)C=C1CCCO1 | false | C1CCC(CCCC2CCCC2)C1 | C(#Cc1ncns1)C=C1CCCO1 | 192.243 | 50.056 | 1.5839 | 4 | 0 | 21 | 35.01 |
CC=CN1CS(=O)(=O)CNCC1=O | CC=CN1CS(=O)(=O)CNCC1=O | true | CCCC1CC(C)(C)CCCC1C | O=C1CNCS(=O)(=O)CN1 | 204.251 | 48.3165 | -0.7184 | 4 | 1 | 25 | 66.48 |
OS(=O)(=O)C(=C)C(=O)C1=CNCC1 | C=C(C(=O)C1=CNCC1)S(=O)(=O)O | false | CC(C1CCCC1)C(C)C(C)(C)C | C1=CNCC1 | 203.219 | 46.3983 | -0.1658 | 4 | 2 | 22 | 83.47 |
CC1=NN=CNC2=CSC(O1)=C2Cl | CC1=NN=CNc2csc(c2Cl)O1 | false | CC1CCCCC2CCC(C1)C2C | C1=NN=COc2cc(cs2)N1 | 215.665 | 55.1807 | 2.5675 | 5 | 1 | 19 | 45.98 |
NC(=S)NC=C1CC2(CC1C2)C=C | C=CC12CC(=CNC(N)=S)C(C1)C2 | false | CCC12CC(CCC(C)C)C(C1)C2 | C=C1CC2CC1C2 | 194.303 | 57.9751 | 1.6896 | 1 | 2 | 27 | 38.05 |
CN=C1N2CCC(N)CN2C=C1Cl | CN=c1c(Cl)cn2n1CCC(N)C2 | false | CCC1C(C)CC2CC(C)CCC21 | N=c1ccn2n1CCCC2 | 200.673 | 51.5114 | 0.2045 | 4 | 1 | 26 | 48.24 |
N=CNC1C2(COC2)CNS1(=O)=O | N=CNC1C2(CNS1(=O)=O)COC2 | false | CCCC1C(C)(C)CCC12CCC2 | O=S1(=O)CC2(CN1)COC2 | 205.239 | 45.8819 | -1.54123 | 4 | 3 | 24 | 91.28 |
CON1C=CC(NC1=S)C(N)C#C | C#CC(N)C1C=CN(OC)C(=S)N1 | false | CCC(C)C1CCC(CC)C(C)C1 | S=C1NC=CCN1 | 197.263 | 54.3181 | -0.4193 | 3 | 2 | 24 | 50.52 |
CCC1=C(Cl)C(=O)NC(NC=O)=C1 | CCc1cc(NC=O)[nH]c(=O)c1Cl | false | CCCC1CC(C)C(C)C(CC)C1 | O=c1cccc[nH]1 | 200.625 | 51.1374 | 1.159 | 2 | 2 | 22 | 61.96 |
CC12CC(N1)C(O)CC1=C2C=CS1 | CC12CC(N1)C(O)Cc1sccc12 | false | CC1CC2CCCC2C2(C)CC1C2 | c1cc2c(s1)CCC1CC2N1 | 195.287 | 52.9225 | 1.2422 | 3 | 2 | 26 | 32.26 |
CON1C(CS1(=O)=O)C(C)(N)CO | CON1C(C(C)(N)CO)CS1(=O)=O | false | CCC1C(C(C)(C)CC)CC1(C)C | O=S1(=O)CCN1 | 210.255 | 46.101 | -1.7285 | 5 | 2 | 27 | 92.86 |
CCCN(C)C1=C(C)SC(CC)=C1 | CCCN(C)c1cc(CC)sc1C | false | CCCC(C)C1CC(CC)CC1C | c1ccsc1 | 197.347 | 61.995 | 3.46512 | 2 | 0 | 32 | 3.24 |
N=C1NOC(=N1)C(=O)S(=O)(=O)C#C | C#CS(=O)(=O)C(=O)c1nc(=N)[nH]o1 | false | CCC(C)(C)C(C)C1CCC(C)C1 | N=c1nco[nH]1 | 201.163 | 38.7917 | -1.37213 | 6 | 2 | 16 | 116.88 |
CC1NNC(=S)NCC2(N)COC12 | CC1NNC(=S)NCC2(N)COC12 | true | CC1CCC(C)C2CCC2(C)CC1 | S=C1NCC2COC2CNN1 | 202.283 | 52.9925 | -1.5465 | 4 | 4 | 27 | 71.34 |
NN=C1SC(=CN1O)C#CC1CC1 | NN=c1sc(C#CC2CC2)cn1O | false | CCC1CC(CCC2CC2)CC1C | N=c1[nH]cc(C#CC2CC2)s1 | 195.247 | 48.8459 | 0.3228 | 5 | 2 | 22 | 63.54 |
C=CC1=C(SC=C1)C1CC1OC=O | C=Cc1ccsc1C1CC1OC=O | false | CCCC1CC1C1CCCC1CC | c1csc(C2CC2)c1 | 194.255 | 52.705 | 2.42 | 3 | 0 | 23 | 26.3 |
CC1C=C(C)C(=C)C2=C1SC=C2Cl | C=C1C(C)=CC(C)c2scc(Cl)c21 | false | CC1CC(C)C2CCC(C)C2C1C | C=C1C=CCc2sccc21 | 210.729 | 60.535 | 4.4781 | 1 | 0 | 24 | 0 |
C=C1CNC2(CNC3=C2SC=C3)C1 | C=C1CNC2(CNc3ccsc32)C1 | false | CC1CCC2(CCC3CCCC32)C1 | C=C1CNC2(CNc3ccsc32)C1 | 192.287 | 56.2464 | 1.9184 | 3 | 2 | 25 | 24.06 |
CC1(C)C23CC2CN=C3NS1(=O)=O | CC1(C)C23CC2CN=C3NS1(=O)=O | true | CC1(C)CC2CCC3CC23C1(C)C | O=S1(=O)CC23CC2CN=C3N1 | 200.263 | 48.9765 | 0.1164 | 3 | 1 | 25 | 58.53 |
CC1(CCC1)S(=O)(=O)C#CC(O)=O | CC1(S(=O)(=O)C#CC(=O)O)CCC1 | false | CC(C)CCC(C)(C)C1(C)CCC1 | C1CCC1 | 202.231 | 46.5876 | 0.3893 | 3 | 1 | 23 | 71.44 |
NC(=S)NCC1CN2C=CC=C2O1 | NC(=S)NCC1Cn2cccc2O1 | false | CC(C)CCC1CC2CCCC2C1 | c1cc2n(c1)CCO2 | 197.263 | 53.6361 | 0.0823 | 3 | 2 | 24 | 52.21 |
CC12CNC(=O)N1CCOS2(=O)=O | CC12CNC(=O)N1CCOS2(=O)=O | true | CC1CCC2(C)C1CCCC2(C)C | O=C1NCC2N1CCOS2(=O)=O | 206.223 | 43.3815 | -0.9122 | 4 | 1 | 23 | 75.71 |
COC(=O)C(=O)C1=CNC(N)=C1Cl | COC(=O)C(=O)c1c[nH]c(N)c1Cl | false | CCC(C)C(C)C1CCC(C)C1C | c1cc[nH]c1 | 202.597 | 46.5616 | 0.606 | 4 | 2 | 20 | 85.18 |
NS(=O)(=O)N1CC2CN(N=C)C2C1 | C=NN1CC2CN(S(N)(=O)=O)CC21 | false | CCC1CC2CC(C(C)(C)C)CC12 | C1NCC2NCC12 | 204.255 | 48.2132 | -1.5785 | 4 | 1 | 25 | 79 |
NN=C(C#CS(O)(=O)=O)C1CCC1 | NN=C(C#CS(=O)(=O)O)C1CCC1 | false | CCC(CCC(C)(C)C)C1CCC1 | C1CCC1 | 202.235 | 48.288 | -0.0501 | 4 | 2 | 23 | 92.75 |
O=C1NC2=CS(=O)(=O)CC2(N1)C#C | C#CC12CS(=O)(=O)C=C1NC(=O)N2 | false | CCC12CC(C)CC1CC(C)(C)C2 | O=C1NC2=CS(=O)(=O)CC2N1 | 198.203 | 45.1012 | -1.059 | 3 | 2 | 19 | 75.27 |
CNC(=S)N(C=CCO)C1(C)CC1 | CNC(=S)N(C=CCO)C1(C)CC1 | true | CCCCC(C(C)CC)C1(C)CC1 | C1CC1 | 200.307 | 57.3615 | 0.8512 | 2 | 2 | 29 | 35.5 |
CCCC(=C)C1=C(N=NS1)C(C)O | C=C(CCC)c1snnc1C(C)O | false | CCCC(C)C1CCCC1C(C)C | c1csnn1 | 198.291 | 54.4848 | 2.4047 | 4 | 1 | 27 | 46.01 |
CNC(=O)C12CN1C(=S)N(O)C2C | CNC(=O)C12CN1C(=S)N(O)C2C | true | CCC(C)C12CC1C(C)C(C)C2C | S=C1NCC2CN12 | 201.251 | 49.1892 | -0.835 | 3 | 2 | 24 | 55.58 |
O=CC#CC12CC3CN1C2S3(=O)=O | O=CC#CC12CC3CN1C2S3(=O)=O | true | CCCCC12CC3CC1C2C3(C)C | O=S1(=O)C2CC3C1N3C2 | 197.215 | 44.3898 | -1.2301 | 4 | 0 | 20 | 54.22 |
CN=CN1CC(C)=CN(C=O)C1=S | CN=CN1CC(C)=CN(C=O)C1=S | true | CCCC1CC(C)CC(CC)C1C | S=C1NC=CCN1 | 197.263 | 55.38 | 0.6072 | 3 | 0 | 24 | 35.91 |
CC(C)(CO)N1CC2=C(C1)N=NS2 | CC(C)(CO)N1Cc2nnsc2C1 | false | CCC(C)(C)C1CC2CCCC2C1 | C1NCc2snnc21 | 199.279 | 50.3208 | 0.6246 | 5 | 1 | 26 | 49.25 |
CCC12CC1NC(=S)N(O2)C(C)=N | CCC12CC1NC(=S)N(C(C)=N)O2 | false | CCC12CC(C(C)C)C(C)CC1C2 | S=C1NOC2CC2N1 | 199.279 | 53.4854 | 1.02637 | 3 | 2 | 26 | 48.35 |
CN1C(=C)C23CC2OC=NN3C1=S | C=C1N(C)C(=S)N2N=COC3CC132 | false | CC1C(C)C2CCCC3CC32C1C | C=C1NC(=S)N2N=COC3CC132 | 195.247 | 52.053 | 0.517 | 3 | 0 | 22 | 28.07 |
CCNC1CCN(CS1(=O)=O)N=C | C=NN1CCC(NCC)S(=O)(=O)C1 | false | CCCC1CCC(CC)CC1(C)C | O=S1(=O)CCCNC1 | 205.283 | 52.1235 | -0.3844 | 5 | 1 | 28 | 61.77 |
CN(C)C(=S)NC1CC=CC1(C)C | CN(C)C(=S)NC1CC=CC1(C)C | true | CC(C)C(C)CC1CCCC1(C)C | C1=CCCC1 | 198.335 | 60.7467 | 1.7772 | 1 | 1 | 31 | 15.27 |
OC12CC1C(=CCC2)C1=NSN=N1 | OC12CCC=C(c3nnsn3)C1C2 | false | CC12CCCC(C3CCCC3)C1C2 | C1=C(c2nnsn2)C2CC2CC1 | 195.247 | 47.9718 | 0.8613 | 5 | 1 | 22 | 58.9 |
CC(C)C(C)OCC(=C)S(O)(=O)=O | C=C(COC(C)C(C)C)S(=O)(=O)O | false | CC(C)C(C)CCC(C)C(C)(C)C | 208.279 | 50.9406 | 1.449 | 3 | 1 | 29 | 63.6 |
|
CC1NCCS(=O)(=O)NN=CC1O | CC1NCCS(=O)(=O)NN=CC1O | true | CC1CCCC(C)(C)CCCC1C | O=S1(=O)CCNCCC=NN1 | 207.255 | 48.886 | -1.7558 | 5 | 3 | 26 | 90.79 |
CN1C2C3NCC2(O)CC3NC1=S | CN1C(=S)NC2CC3(O)CNC2C13 | false | CC1CC2CC3(C)CCC2C3C1C | S=C1NC2CC3CNC2C3N1 | 199.279 | 52.4302 | -1.3499 | 3 | 3 | 26 | 47.53 |
C=C1C2OC(C(=C)S1(=O)=O)S2(=O)=O | C=C1C2OC(C(=C)S1(=O)=O)S2(=O)=O | true | CC1C2CC(C(C)C1(C)C)C2(C)C | C=C1C2OC(C(=C)S1(=O)=O)S2(=O)=O | 222.243 | 44.7806 | -0.4606 | 5 | 0 | 19 | 77.51 |
CCCC1CCC=CS(=O)(=O)NN1 | CCCC1CCC=CS(=O)(=O)NN1 | true | CCCC1CCCCC(C)(C)CC1 | O=S1(=O)C=CCCCNN1 | 204.295 | 52.2612 | 0.8866 | 3 | 2 | 29 | 58.2 |
CC1N2C=C3SC=NC3=C2OC1=O | CC1C(=O)Oc2c3ncsc3cn21 | false | CC1CC2C3CCCC3CC2C1C | O=C1Cn2cc3scnc3c2O1 | 194.215 | 47.956 | 1.5778 | 5 | 0 | 19 | 44.12 |
NCCNC(=S)NC12CC1C=CC2 | NCCNC(=S)NC12CC=CC1C2 | false | CCCCC(C)CC12CCCC1C2 | C1=CC2CC2C1 | 197.307 | 57.3858 | 0.1278 | 2 | 3 | 28 | 50.08 |
CC1(O)CC2C3=CCC1(O3)S2(=O)=O | CC1(O)CC2C3=CCC1(O3)S2(=O)=O | true | CC1(C)CC2C3CCC1(C3)C2(C)C | O=S1(=O)C2CCC13CC=C2O3 | 202.231 | 44.4646 | -0.0614 | 4 | 1 | 23 | 63.6 |
CCC(O)C(C)C1=C(CC)SN=N1 | CCc1snnc1C(C)C(O)CC | false | CCC(C)C(C)C1CCCC1CC | c1csnn1 | 200.307 | 53.9998 | 1.9749 | 4 | 1 | 29 | 46.01 |
OCC1CC2NC(=N)NC(=S)NC12 | N=C1NC(=S)NC2C(CO)CC2N1 | false | CCC1CC2CC(C)CC(C)CC12 | N=C1NC(=S)NC2CCC2N1 | 200.267 | 52.5006 | -1.26213 | 3 | 5 | 25 | 80.17 |
CC1CC2CS(=O)(=O)C3NC3C2=C1 | CC1C=C2C(C1)CS(=O)(=O)C1NC21 | false | CC1CC2CC(C)(C)C3CC3C2C1 | O=S1(=O)CC2CCC=C2C2NC21 | 199.275 | 49.8525 | 0.2951 | 3 | 1 | 26 | 56.08 |
O=S(=O)(C(CN1CC1)C#C)C1CC1 | C#CC(CN1CC1)S(=O)(=O)C1CC1 | false | CCC(CC1CC1)C(C)(C)C1CC1 | O=S(=O)(CCN1CC1)C1CC1 | 199.275 | 51.0028 | -0.119 | 3 | 0 | 26 | 37.15 |
N=C1SN2C(=N1)C1OC1C=C2C#N | N#CC1=CC2OC2c2nc(=N)sn21 | false | CCC1CC2CC2C2CC(C)CC12 | N=c1nc2n(s1)C=CC1OC21 | 192.203 | 43.4587 | 0.24205 | 6 | 1 | 17 | 77.99 |
O=C1CNCCNC2=CSC(N2)=N1 | O=C1CNCCNC2=CSC(=N1)N2 | false | CC1CCCCCC2CCC(C1)C2 | O=C1CNCCNC2=CSC(=N1)N2 | 198.251 | 52.1241 | -0.8029 | 5 | 3 | 23 | 65.52 |
OCC(=O)CC1=CC2=C(C1)N=CS2 | O=C(CO)CC1=Cc2scnc2C1 | false | CCC(C)CC1CC2CCCC2C1 | C1=Cc2scnc2C1 | 195.243 | 50.5048 | 1.0341 | 4 | 1 | 22 | 50.19 |
CN=CNC(=S)NC1=C(O)C=CO1 | CN=CNC(=S)Nc1occc1O | false | CCCCC(C)CC1CCCC1C | c1ccoc1 | 199.235 | 54.1452 | 0.9297 | 4 | 3 | 22 | 69.79 |
CC#CC1=NNC(S1)=NCC(C)C | CC#Cc1n[nH]c(=NCC(C)C)s1 | false | CCCC1CCC(CCC(C)C)C1 | N=c1[nH]ncs1 | 195.291 | 54.2847 | 1.3993 | 3 | 1 | 26 | 41.04 |
CNC(=S)NOCC1=NOC=C1C | CNC(=S)NOCc1nocc1C | false | CCC(C)CCCC1CCCC1C | c1cnoc1 | 201.251 | 50.8224 | 0.50852 | 4 | 2 | 24 | 59.32 |
C=CC1=C(C=O)C2=C(ONC=C2)S1 | C=Cc1sc2c(c1C=O)C=CNO2 | false | CCC1CC2CCCCC2C1CC | C1=Cc2ccsc2ON1 | 193.227 | 52.5952 | 2.0713 | 4 | 1 | 20 | 38.33 |
CC=C1CC(C)N(C1C)S(C)(=O)=O | CC=C1CC(C)N(S(C)(=O)=O)C1C | false | CCC1CC(C)C(C(C)(C)C)C1C | C=C1CCNC1 | 203.307 | 53.9808 | 1.375 | 2 | 0 | 30 | 37.38 |
ON1C(=N)C2N(C1=S)C21CCNC1 | N=C1C2N(C(=S)N1O)C21CCNC1 | false | CC1C(C)C2C(C1C)C21CCCC1 | N=C1NC(=S)N2C1C21CCNC1 | 198.251 | 49.7949 | -0.63033 | 4 | 3 | 23 | 62.36 |
CC1COC(=O)CC1CNC(N)=S | CC1COC(=O)CC1CNC(N)=S | true | CC(C)CCC1CC(C)CCC1C | O=C1CCCCO1 | 202.279 | 53.0181 | 0.0188 | 3 | 2 | 27 | 64.35 |
CN(CC1=C(C=O)C=NS1)C=NO | CN(C=NO)Cc1sncc1C=O | false | CCCC(C)CC1CCCC1CC | c1cnsc1 | 199.235 | 49.247 | 0.8049 | 5 | 1 | 22 | 65.79 |
CC(=C)CCOCC1=CC=C(O)S1 | C=C(C)CCOCc1ccc(O)s1 | false | CC(C)CCCCC1CCC(C)C1 | c1ccsc1 | 198.287 | 55.0708 | 2.9365 | 3 | 1 | 27 | 29.46 |
CC(C(N)CC(O)=O)C1=NC=CS1 | CC(c1nccs1)C(N)CC(=O)O | false | CC(C)CC(C)C(C)C1CCCC1 | c1cscn1 | 200.263 | 50.7572 | 1.0486 | 4 | 2 | 25 | 76.21 |
NC(CN1OCCN=C1)S(O)(=O)=O | NC(CN1C=NCCO1)S(=O)(=O)O | false | CC(CC1CCCCC1)C(C)(C)C | C1=NCCON1 | 209.227 | 45.541 | -1.5655 | 6 | 2 | 24 | 105.22 |
CCC1=C(CNCC#N)SC(C)=C1 | CCc1cc(C)sc1CNCC#N | false | CCCCCC1CC(C)CC1CC | c1ccsc1 | 194.303 | 55.7537 | 2.2321 | 3 | 1 | 27 | 35.82 |
S=C1NCC2(CO2)C2(CNC2)ON1 | S=C1NCC2(CO2)C2(CNC2)ON1 | true | CC1CCC2(CCC2)C2(CC1)CC2 | S=C1NCC2(CO2)C2(CNC2)ON1 | 201.251 | 49.1051 | -1.4933 | 4 | 3 | 24 | 57.85 |
CC=C1C2CC2(O)C(CO)S1(=O)=O | CC=C1C2CC2(O)C(CO)S1(=O)=O | true | CCC1C2CC2(C)C(CC)C1(C)C | C=C1C2CC2CS1(=O)=O | 204.247 | 46.6074 | -0.5695 | 4 | 2 | 25 | 74.6 |
CCC1NC2=C(SC=C2C#C)C=C1 | C#Cc1csc2c1NC(CC)C=C2 | false | CCC1CCC2CCC(CC)C2C1 | C1=Cc2sccc2NC1 | 189.283 | 58.9897 | 2.9467 | 2 | 1 | 24 | 12.03 |
CC(C)C(O)C=C1C=CCS1(=O)=O | CC(C)C(O)C=C1C=CCS1(=O)=O | true | CC(C)C(C)CC1CCCC1(C)C | C=C1C=CCS1(=O)=O | 202.275 | 51.8546 | 0.8718 | 3 | 1 | 27 | 54.37 |
NCC1C(=C)CN(O)C(=S)NC1=C | C=C1CN(O)C(=S)NC(=C)C1CN | false | CCC1C(C)CC(C)C(C)CC1C | C=C1CNC(=S)NC(=C)C1 | 199.279 | 55.0506 | 0.2105 | 3 | 3 | 26 | 61.52 |
CCC1=C(NS(N)(=O)=O)C(O)=CN1 | CCc1[nH]cc(O)c1NS(N)(=O)=O | false | CCC1CCC(C)C1CC(C)(C)C | c1cc[nH]c1 | 205.239 | 48.5654 | -0.1019 | 3 | 4 | 24 | 108.21 |
OC1=C2CNNC(=N)C(=C)C2=CS1 | C=C1C(=N)NNCc2c1csc2O | false | CC1CCCC2C(C)CCC2C1C | C=C1C(=N)NNCc2cscc21 | 195.247 | 52.7199 | 1.05197 | 4 | 4 | 22 | 68.14 |
CC(C)N1CC=CC2=C1SNC2=O | CC(C)N1CC=Cc2c1s[nH]c2=O | false | CC(C)C1CCCC2C(C)CCC12 | O=c1[nH]sc2c1C=CCN2 | 196.275 | 56.4557 | 1.678 | 3 | 1 | 25 | 36.1 |
C=C(C1CCCN1)C1=NC(=N)NS1 | C=C(c1nc(=N)[nH]s1)C1CCCN1 | false | CC1CCC(C(C)C2CCCC2)C1 | C=C(c1nc(=N)[nH]s1)C1CCCN1 | 196.279 | 52.3781 | 0.71587 | 4 | 3 | 25 | 64.56 |
CC(=O)CC(O)(C#C)S(=O)(=O)C#N | C#CC(O)(CC(C)=O)S(=O)(=O)C#N | false | CCC(C)(C)C(C)(CC)CC(C)C | 201.203 | 43.6136 | -0.81682 | 5 | 1 | 20 | 95.23 |
|
O=S1(=O)CCCC23COC12C=CC3 | O=S1(=O)CCCC23CC=CC21OC3 | false | CC1(C)CCCC23CCCC12CC3 | O=S1(=O)CCCC23CC=CC21OC3 | 200.259 | 47.8938 | 0.8678 | 3 | 0 | 25 | 43.37 |
O=C1NC(=O)C2=NSC=C2C2CN12 | O=C1NC(=O)N2CC2c2csnc21 | false | CC1CC(C)C2CC2C2CCCC12 | O=C1NC(=O)N2CC2c2csnc21 | 195.203 | 44.4232 | 0.3632 | 4 | 1 | 18 | 62.07 |
NC1=NC2=C(CS2(=O)=O)C(=O)C=C1 | Nc1ccc(=O)c2c(n1)S(=O)(=O)C2 | false | CC1CCC(C)C2CC(C)(C)C2C1 | O=c1cccnc2c1CS2(=O)=O | 198.203 | 45.8092 | -0.6887 | 5 | 1 | 19 | 90.12 |
CCC12CN(C1)C1=C(SN=C1)C2=C | C=C1c2sncc2N2CC1(CC)C2 | false | CCC12CC(C1)C1CCCC1C2C | C=C1c2sncc2N2CC1C2 | 192.287 | 56.085 | 2.3863 | 3 | 0 | 25 | 16.13 |
C=CCCC1OC(CC#N)S1(=O)=O | C=CCCC1OC(CC#N)S1(=O)=O | true | CCCCC1CC(CCC)C1(C)C | O=S1(=O)COC1 | 201.247 | 47.2418 | 0.96348 | 4 | 0 | 24 | 67.16 |
CN1CCC(CN)C2=CSC(C)=C12 | Cc1scc2c1N(C)CCC2CN | false | CCC1CCC(C)C2C(C)CCC12 | c1scc2c1CCCN2 | 196.319 | 58.7384 | 1.93872 | 3 | 1 | 29 | 29.26 |
CN1NC(=S)NC(=C)CC1(C)CO | C=C1CC(C)(CO)N(C)NC(=S)N1 | false | CCC1(C)CC(C)CC(C)CC1C | C=C1CCNNC(=S)N1 | 201.295 | 55.8802 | -0.0343 | 3 | 3 | 28 | 47.53 |
CC=CN1SC(=O)N2CC(=N)N=C12 | CC=CN1SC(=O)N2CC(=N)N=C12 | true | CCCC1CC(C)C2CC(C)CC12 | N=C1CN2C(=O)SNC2=N1 | 196.235 | 51.5077 | 1.25267 | 4 | 1 | 21 | 59.76 |
O=S1(=O)C=NNC2CC12C#CC#C | C#CC#CC12CC1NN=CS2(=O)=O | false | CCCCC12CC1CCCC2(C)C | O=S1(=O)C=NNC2CC21 | 194.215 | 48.2925 | -0.9046 | 4 | 1 | 19 | 58.53 |
CC(N)C1C(=C)CC2=C1C(C)=NS2 | C=C1Cc2snc(C)c2C1C(C)N | false | CC(C)C1C(C)CC2CCC(C)C21 | C=C1Cc2cnsc2C1 | 194.303 | 56.0854 | 1.99462 | 3 | 1 | 27 | 38.91 |
S=C1NOCCN1C1COC=CC1 | S=C1NOCCN1C1CC=COC1 | false | CC1CCCCC1C1CCCCC1 | S=C1NOCCN1C1CC=COC1 | 200.263 | 51.8887 | 0.4107 | 3 | 1 | 25 | 33.73 |
CN1C2=C(CC(=O)N2)C2=C1N=CS2 | Cn1c2c(c3scnc31)CC(=O)N2 | false | CC1CC2C(C)C3CCCC3C2C1 | O=C1Cc2c([nH]c3ncsc23)N1 | 193.231 | 50.9247 | 1.1294 | 4 | 1 | 20 | 46.92 |
NC=C(CC1CN(C1)C(N)=S)C#N | N#CC(=CN)CC1CN(C(N)=S)C1 | false | CCC(CC)CC1CC(C(C)C)C1 | C1CNC1 | 196.279 | 54.3488 | -0.08192 | 3 | 2 | 25 | 79.07 |
CC1CC(O)C2CCOS(=O)(=O)C12 | CC1CC(O)C2CCOS(=O)(=O)C12 | true | CC1CC(C)C2C1CCCC2(C)C | O=S1(=O)OCCC2CCCC21 | 206.263 | 46.5546 | 0.122 | 4 | 1 | 27 | 63.6 |
CC=CCN(N=CC)C(=S)NC=C | C=CNC(=S)N(CC=CC)N=CC | false | CCCCC(CCC)C(C)CCC | 197.307 | 61.6167 | 1.8882 | 2 | 1 | 28 | 27.63 |
|
CC=CC(C)S(=O)(=O)C(=O)N(C)C | CC=CC(C)S(=O)(=O)C(=O)N(C)C | true | CCCC(C)C(C)(C)C(C)C(C)C | 205.279 | 52.2788 | 1.0474 | 3 | 0 | 28 | 54.45 |
|
CCC1=C(O)C(OCC2CC2)=NS1 | CCc1snc(OCC2CC2)c1O | false | CCC1CCC(CCC2CC2)C1C | c1cc(OCC2CC2)ns1 | 199.275 | 51.3758 | 2.1999 | 4 | 1 | 26 | 42.35 |
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