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(O)C1C2COS(=O)(=O)C1C2N | CC(O)C1C2COS(=O)(=O)C1C2N | true | CC(C)C1C2CCC(C)(C)C1C2C | O=S1(=O)OCC2CC1C2 | 207.251 | 45.296 | -1.3309 | 5 | 2 | 26 | 89.62 |
CN1CC2NC(=N)CC2N(C)C1=S | CN1CC2NC(=N)CC2N(C)C1=S | true | CC1CC2CC(C)C(C)C(C)C2C1 | N=C1CC2NC(=S)NCC2N1 | 198.295 | 56.0464 | -0.14373 | 2 | 2 | 27 | 42.36 |
CCC1CC2ONC(=S)NC1C2=O | CCC1CC2ONC(=S)NC1C2=O | true | CCC1CC2CCC(C)CC1C2C | O=C1C2CCC1ONC(=S)N2 | 200.263 | 50.9354 | 0.1319 | 3 | 2 | 25 | 50.36 |
CC1CC2=C(C1)C(N(C)C)=C(O)S2 | CC1Cc2sc(O)c(N(C)C)c2C1 | false | CC1CC2CC(C)C(C(C)C)C2C1 | c1cc2c(s1)CCC2 | 197.303 | 56.8828 | 2.2544 | 3 | 1 | 28 | 23.47 |
COC1CC2CC22NC(=S)NOC12 | COC1CC2CC23NC(=S)NOC13 | false | CCC1CC2CC23CC(C)CCC13 | S=C1NOC2CCC3CC32N1 | 200.263 | 49.9944 | -0.0583 | 3 | 2 | 25 | 42.52 |
OCC(=NN1CCCS1(=O)=O)C#C | C#CC(CO)=NN1CCCS1(=O)=O | false | CCC(CC)CC1CCCC1(C)C | O=S1(=O)CCCN1 | 202.235 | 48.4636 | -0.9966 | 4 | 1 | 23 | 69.97 |
OCC=CC1CON2SC=NC2=N1 | OCC=CC1CON2SC=NC2=N1 | true | CCCCC1CCC2CCCC2C1 | C1=NC2=NCCON2S1 | 199.235 | 51.3228 | 0.1968 | 6 | 1 | 22 | 57.42 |
CC1=NOC(O1)C1=CN(O)C=C1Cl | CC1=NOC(c2cn(O)cc2Cl)O1 | false | CC1CCC(C2CC(C)CC2C)C1 | C1=NOC(c2cc[nH]c2)O1 | 202.597 | 44.6465 | 1.7576 | 5 | 1 | 20 | 55.98 |
COC=CC(=C)N1C=C(Cl)C=C1N | C=C(C=COC)n1cc(Cl)cc1N | false | CCCCC(C)C1CC(C)CC1C | c1cc[nH]c1 | 198.653 | 55.3334 | 2.3545 | 3 | 1 | 24 | 40.18 |
CCOC1=C(N)SC=C1N(C)C=O | CCOc1c(N(C)C=O)csc1N | false | CCCC1C(C)CCC1C(C)CC | c1ccsc1 | 200.263 | 54.3674 | 1.3216 | 4 | 1 | 25 | 55.56 |
COC1C2CCC(NC2=O)S1(=O)=O | COC1C2CCC(NC2=O)S1(=O)=O | true | CCC1C2CCC(CC2C)C1(C)C | O=C1NC2CCC1CS2(=O)=O | 205.235 | 44.3715 | -0.7604 | 4 | 1 | 24 | 72.47 |
CN(C=N)C1=CC(C=CNO)=CS1 | CN(C=N)c1cc(C=CNO)cs1 | false | CCCCC1CCC(C(C)CC)C1 | c1ccsc1 | 197.263 | 55.4619 | 1.74087 | 4 | 3 | 24 | 59.35 |
C=C1CCS(=O)(=O)C2C1N2NC=N | C=C1CCS(=O)(=O)C2C1N2NC=N | true | CCCC1C2C(C)CCC(C)(C)C12 | C=C1CCS(=O)(=O)C2NC12 | 201.251 | 48.8782 | -0.51693 | 4 | 2 | 24 | 73.03 |
CN1SC(O)=C(C2C=NN=C2)C1=N | Cn1sc(O)c(C2C=NN=C2)c1=N | false | CC1CC(C)C(C2CCCC2)C1C | N=c1[nH]scc1C1C=NN=C1 | 196.235 | 50.5345 | 0.42547 | 6 | 2 | 21 | 73.73 |
CC1CN1C1=C(CC=O)C=C(O)S1 | CC1CN1c1sc(O)cc1CC=O | false | CCCC1CC(C)CC1C1CC1C | c1csc(N2CC2)c1 | 197.259 | 52.5598 | 1.4036 | 4 | 1 | 24 | 40.31 |
CC(NN=C1ONC(C)=C1Cl)C=O | Cc1[nH]oc(=NNC(C)C=O)c1Cl | false | CCC(C)CCC1CCC(C)C1C | N=c1cc[nH]o1 | 203.629 | 47.0304 | 0.56222 | 4 | 2 | 23 | 70.39 |
NC(=O)C1=CC2=C(SC=N2)C(O)C1 | NC(=O)C1=Cc2ncsc2C(O)C1 | false | CC(C)C1CC(C)C2CCCC2C1 | C1=Cc2ncsc2CC1 | 196.231 | 48.8622 | 0.4489 | 4 | 2 | 21 | 76.21 |
COS(=O)(=O)CCC1C2ON=CC12 | COS(=O)(=O)CCC1C2C=NOC21 | false | CCC(C)(C)CCC1C2CCCC21 | C1=NOC2CC12 | 205.235 | 45.7578 | -0.0167 | 5 | 0 | 24 | 64.96 |
C=CC(C#C)=C1CCOS(=O)(=O)N1 | C#CC(C=C)=C1CCOS(=O)(=O)N1 | false | CCC(CC)C1CCCC(C)(C)C1 | C=C1CCOS(=O)(=O)N1 | 199.231 | 48.6805 | 0.3144 | 3 | 1 | 22 | 55.4 |
CCC1=C(CC2=COCO2)N=NS1 | CCc1snnc1CC1=COCO1 | false | CCC1CCCC1CC1CCCC1 | C1=C(Cc2csnn2)OCO1 | 198.247 | 48.111 | 1.4887 | 5 | 0 | 23 | 44.24 |
CC1C2C=CC(COS1(=O)=O)C2N | CC1C2C=CC(COS1(=O)=O)C2N | true | CC1C2CCC1C(C)C(C)(C)CC2 | O=S1(=O)CC2C=CC(CO1)C2 | 203.263 | 48.4292 | -0.1356 | 4 | 1 | 26 | 69.39 |
CC1(CC2(O)COS(=O)(=O)C12)C#N | CC1(C#N)CC2(O)COS(=O)(=O)C12 | false | CCC1(C)CC2(C)CCC(C)(C)C12 | O=S1(=O)OCC2CCC21 | 203.219 | 41.9466 | -0.62032 | 5 | 1 | 22 | 87.39 |
CC1=CN(C(N)=S)C(=CCO)C1N | CC1=CN(C(N)=S)C(=CCO)C1N | true | CCCC1C(C)C(C)CC1C(C)C | C=C1CC=CN1 | 199.279 | 55.5256 | -0.3471 | 3 | 3 | 26 | 75.51 |
CC1=NSC=C1CCC1=CCNC1 | Cc1nscc1CCC1=CCNC1 | false | CC1CCCC1CCC1CCCC1 | C1=C(CCc2cnsc2)CNC1 | 194.303 | 56.1247 | 1.91372 | 3 | 1 | 27 | 24.92 |
CC(CO)N1CS(=O)(=O)C1(C)CO | CC(CO)N1CS(=O)(=O)C1(C)CO | true | CCC(C)C1CC(C)(C)C1(C)CC | O=S1(=O)CNC1 | 209.267 | 47.6644 | -1.2364 | 5 | 2 | 28 | 77.84 |
CN1CC2(C)CS(=O)(=O)C(=C)CC12 | C=C1CC2N(C)CC2(C)CS1(=O)=O | false | CC1CC2(C)CC(C)(C)C(C)CC12 | C=C1CC2NCC2CS1(=O)=O | 201.291 | 52.0688 | 0.6389 | 3 | 0 | 28 | 37.38 |
O=C1SN2OC3COC4CC34C2=N1 | O=c1nc2n(s1)OC1COC3CC231 | false | CC1CC2CC3CCC4CC34C2C1 | O=c1nc2n(s1)OC1COC3CC231 | 198.203 | 42.777 | -0.8441 | 6 | 0 | 19 | 53.35 |
CC1=C(Cl)C(=CN1S(C)(=O)=O)C#N | Cc1c(Cl)c(C#N)cn1S(C)(=O)=O | false | CCC1CC(C(C)(C)C)C(C)C1C | c1cc[nH]c1 | 218.665 | 49.1358 | 1.1293 | 4 | 0 | 20 | 62.86 |
CC(=O)C1CC(CO)NC(=S)NN1 | CC(=O)C1CC(CO)NC(=S)NN1 | true | CCC1CC(C)CCC(C(C)C)C1 | S=C1NCCCNN1 | 203.267 | 51.9649 | -1.3227 | 4 | 4 | 26 | 73.39 |
CCC1C(CC1=O)OC1=NC=NS1 | CCC1C(=O)CC1Oc1ncns1 | false | CCC1C(C)CC1CC1CCCC1 | O=C1CC(Oc2ncns2)C1 | 198.247 | 47.73 | 1.2845 | 5 | 0 | 23 | 52.08 |
CC(=N)NCCCCNC(=S)NO | CC(=N)NCCCCNC(=S)NO | true | CCC(C)CCCCCCC(C)C | 204.299 | 56.1603 | 0.20667 | 3 | 5 | 29 | 80.17 |
|
CNC1=NCC2(C)CNC(=S)N2O1 | CNC1=NCC2(C)CNC(=S)N2O1 | true | CCC1CCC2(C)CCC(C)C2C1 | S=C1NCC2CN=CON12 | 200.267 | 53.2914 | -0.5442 | 4 | 2 | 25 | 48.89 |
CCC1CC2C3C1C3S(=O)(=O)C2O | CCC1CC2C3C1C3S(=O)(=O)C2O | true | CCC1CC2C3C1C3C(C)(C)C2C | O=S1(=O)CC2CCC3C2C31 | 202.275 | 47.5826 | 0.3939 | 3 | 1 | 27 | 54.37 |
CC(=C)C1=NC(=CN)S(=O)(=O)NN1 | C=C(C)C1=NC(=CN)S(=O)(=O)NN1 | false | CCC1CC(C(C)C)CCC1(C)C | C=C1N=CNNS1(=O)=O | 202.239 | 49.7106 | -0.8438 | 5 | 3 | 23 | 96.58 |
OC1CC=CC(CS(=O)(=O)C#C)=C1 | C#CS(=O)(=O)CC1=CC(O)CC=C1 | false | CCC(C)(C)CC1CCCC(C)C1 | C1=CCCC=C1 | 198.243 | 50.4666 | 0.2391 | 3 | 1 | 23 | 54.37 |
CC1=CC2OC2(CN)C2=CSN=C12 | CC1=CC2OC2(CN)c2csnc21 | false | CCC12CC1CC(C)C1CCCC12 | C1=CC2OC2c2csnc21 | 194.259 | 51.3704 | 1.1128 | 4 | 1 | 23 | 51.44 |
ON(CC=O)S(=O)(=O)C1=CNC=C1 | O=CCN(O)S(=O)(=O)c1cc[nH]c1 | false | CCCC(C)C(C)(C)C1CCCC1 | c1cc[nH]c1 | 204.207 | 42.535 | -0.4065 | 4 | 2 | 21 | 90.47 |
CC(=CCC1CC1)N1SC(=O)N=C1 | CC(=CCC1CC1)n1cnc(=O)s1 | false | CC1CCC(C(C)CCC2CC2)C1 | O=c1ncn(C=CCC2CC2)s1 | 196.275 | 53.662 | 1.9657 | 4 | 0 | 25 | 34.89 |
CCCN(C)C1=NC(=NS1)C1CN1 | CCCN(C)c1nc(C2CN2)ns1 | false | CCCC(C)C1CCC(C2CC2)C1 | c1nc(C2CN2)ns1 | 198.295 | 54.2137 | 1.0286 | 5 | 1 | 27 | 50.96 |
ON=C1CS(=O)(=O)CCCN1C=C | C=CN1CCCS(=O)(=O)CC1=NO | false | CCC1CCCC(C)(C)CC1CC | N=C1CS(=O)(=O)CCCN1 | 204.251 | 49.3953 | 0.0381 | 4 | 1 | 25 | 69.97 |
CN1C(=C)CNC2CC2(O)S1(=O)=O | C=C1CNC2CC2(O)S(=O)(=O)N1C | false | CC1CCC2CC2(C)C(C)(C)C1C | C=C1CNC2CC2S(=O)(=O)N1 | 204.251 | 47.1803 | -1.1742 | 4 | 2 | 25 | 69.64 |
COC1=NN=C(S1)C(N)C1CC1O | COc1nnc(C(N)C2CC2O)s1 | false | CCC1CCC(C(C)C2CC2C)C1 | c1nnc(CC2CC2)s1 | 201.251 | 47.5032 | -0.0727 | 6 | 2 | 24 | 81.26 |
CCC1=CSC=C1C(NO)=C(C)O | CCc1cscc1C(NO)=C(C)O | false | CCC1CCCC1C(CC)C(C)C | c1ccsc1 | 199.275 | 53.842 | 2.5358 | 4 | 3 | 26 | 52.49 |
CCN(C)S(=O)(=O)CC1CC1C=C | C=CC1CC1CS(=O)(=O)N(C)CC | false | CCC1CC1CC(C)(C)C(C)CC | C1CC1 | 203.307 | 53.8848 | 1.09 | 2 | 0 | 30 | 37.38 |
CCC(=O)C(=C)C=CC1=CC=CS1 | C=C(C=Cc1cccs1)C(=O)CC | false | CCC(C)C(C)CCC1CCCC1 | c1ccsc1 | 192.283 | 57.791 | 3.2966 | 2 | 0 | 25 | 17.07 |
C=CC1=CC=NC(=O)C2=C1SN=N2 | C=Cc1ccnc(=O)c2nnsc12 | false | CCC1CCCC(C)C2CCCC12 | O=c1ncccc2snnc12 | 191.215 | 51.571 | 1.0895 | 5 | 0 | 18 | 55.74 |
CC1CNC1C=CC1=CN=C(C)S1 | Cc1ncc(C=CC2NCC2C)s1 | false | CC1CCC(CCC2CCC2C)C1 | C(=CC1CCN1)c1cncs1 | 194.303 | 56.8397 | 2.07262 | 3 | 1 | 27 | 24.92 |
CC(OC1=CC=NS1)C1CNN=C1 | CC(Oc1ccns1)C1C=NNC1 | false | CC(CC1CCCC1)C1CCCC1 | C1=NNCC1COc1ccns1 | 197.263 | 52.1887 | 1.1156 | 5 | 1 | 24 | 46.51 |
N=C1CNC2=C(N1)SC1=C2N=CS1 | N=C1CNc2c(sc3scnc23)N1 | false | CC1CCC2C(C1)CC1CCCC12 | N=C1CNc2c(sc3scnc23)N1 | 210.287 | 57.3361 | 2.17247 | 5 | 3 | 19 | 60.8 |
NC(=O)C1=C2CC3CC3CC2=CS1 | NC(=O)c1scc2c1CC1CC1C2 | false | CC(C)C1CCC2CC3CC3CC21 | c1scc2c1CC1CC1C2 | 193.271 | 51.8419 | 1.5817 | 2 | 1 | 24 | 43.09 |
NC1C(N)C1NCC1=CC(N)=CS1 | Nc1csc(CNC2C(N)C2N)c1 | false | CC1CCC(CCC2C(C)C2C)C1 | c1csc(CNC2CC2)c1 | 198.295 | 55.3099 | -0.5433 | 5 | 4 | 27 | 90.09 |
CC1=C(N)S(=O)(=O)C(CO)=NC1=N | CC1=C(N)S(=O)(=O)C(CO)=NC1=N | true | CCC1CC(C)C(C)C(C)C1(C)C | N=C1C=CS(=O)(=O)C=N1 | 203.223 | 48.0547 | -1.02693 | 5 | 3 | 22 | 116.6 |
CC(N=C1SNC=C1)C1(C)CCC1 | CC(N=c1cc[nH]s1)C1(C)CCC1 | false | CC(CC1CCCC1)C1(C)CCC1 | c1cc(=NCC2CCC2)s[nH]1 | 196.319 | 55.6527 | 2.5556 | 2 | 1 | 29 | 28.15 |
CC1N(C)NC(=S)N(C)CC1=NO | CC1C(=NO)CN(C)C(=S)NN1C | false | CCC1CC(C)C(C)CC(C)C1C | N=C1CNNC(=S)NC1 | 202.283 | 54.8102 | -0.1282 | 4 | 2 | 27 | 51.1 |
CC1C(C)(C#N)C11CS(=O)(=O)CN1 | CC1C(C)(C#N)C12CS(=O)(=O)CN2 | false | CCC1(C)C(C)C12CCC(C)(C)C2 | O=S1(=O)CNC2(CC2)C1 | 200.263 | 47.4045 | -0.11972 | 4 | 1 | 25 | 69.96 |
NC12CC1N=C1C=C(Cl)C=NN1C2 | NC12CC1N=C1C=C(Cl)C=NN1C2 | true | CC1CCC2CC3(C)CC3CC2C1 | C1=CC2=NC3CC3CN2N=C1 | 196.641 | 51.8924 | 0.2924 | 4 | 1 | 22 | 53.98 |
CNC1=CSC(C)=C1OC(=O)CO | CNc1csc(C)c1OC(=O)CO | false | CCC(C)CC1C(C)CCC1CC | c1ccsc1 | 201.247 | 51.3235 | 0.99592 | 5 | 2 | 24 | 58.56 |
NCC(C1CC1)C1=NC=NS1(=O)=O | NCC(C1=NC=NS1(=O)=O)C1CC1 | false | CCC(C1CC1)C1CCCC1(C)C | O=S1(=O)N=CN=C1CC1CC1 | 201.251 | 50.1152 | -0.2585 | 4 | 1 | 24 | 84.88 |
CC(C=CC(=C)C1=CSC=C1)=NO | C=C(C=CC(C)=NO)c1ccsc1 | false | CCC(C)CCC(C)C1CCCC1 | c1ccsc1 | 193.271 | 57.3885 | 3.1676 | 3 | 1 | 24 | 32.59 |
NC1CCON=CC2CN2S1(=O)=O | NC1CCON=CC2CN2S1(=O)=O | true | CC1CCCCCC2CC2C1(C)C | O=S1(=O)CCCON=CC2CN21 | 205.239 | 46.4502 | -1.3087 | 5 | 1 | 24 | 84.76 |
S=C1NNCC=C2CNCC=C2N1 | S=C1NNCC=C2CNCC=C2N1 | true | CC1CCCCC2CCCCC2C1 | S=C1NNCC=C2CNCC=C2N1 | 196.279 | 55.9078 | -0.6178 | 3 | 4 | 25 | 48.12 |
N=C1CC2C(CS2(=O)=O)OC=CN1 | N=C1CC2C(CS2(=O)=O)OC=CN1 | true | CC1CCCCC2CC(C)(C)C2C1 | N=C1CC2C(CS2(=O)=O)OC=CN1 | 202.235 | 47.0672 | -0.38963 | 4 | 2 | 23 | 79.25 |
CN1C=CC2NCC2N(C)S1(=O)=O | CN1C=CC2NCC2N(C)S1(=O)=O | true | CC1CCC2CCC2C(C)C1(C)C | O=S1(=O)NC=CC2NCC2N1 | 203.267 | 49.1645 | -1.0375 | 3 | 1 | 26 | 52.65 |
CC(C)N(C)C(=S)NOCC1CN1 | CC(C)N(C)C(=S)NOCC1CN1 | true | CC(C)C(C)C(C)CCCC1CC1 | C1CN1 | 203.311 | 56.3754 | 0.1045 | 3 | 2 | 30 | 46.44 |
CON=C(C)S(=O)(=O)N1NCC=C1 | CON=C(C)S(=O)(=O)N1C=CCN1 | false | CCCC(C)C(C)(C)C1CCCC1 | C1=CNNC1 | 205.239 | 48.0195 | -0.3701 | 5 | 1 | 24 | 71 |
CNC(=S)N(C=N)C(C)(C=C)C=C | C=CC(C)(C=C)N(C=N)C(=S)NC | false | CCC(C)C(CC)C(C)(CC)CC | 197.307 | 61.0794 | 1.53047 | 2 | 2 | 28 | 39.12 |
|
C=CCNS(=O)(=O)OC1=NN=CC1 | C=CCNS(=O)(=O)OC1=NN=CC1 | true | CCCCC(C)(C)CC1CCCC1 | C1=NN=CC1 | 203.223 | 48.7485 | -0.1886 | 5 | 1 | 22 | 80.12 |
CC1N(C(=C)COC1=C)S(C)(=O)=O | C=C1OCC(=C)N(S(C)(=O)=O)C1C | false | CC1CCC(C)C(C(C)(C)C)C1C | C=C1COC(=C)CN1 | 203.263 | 50.3768 | 0.6941 | 3 | 0 | 26 | 46.61 |
CC1CC(C1)C#CC1CS(=O)(=O)N1 | CC1CC(C#CC2CS(=O)(=O)N2)C1 | false | CC1CC(CCC2CC(C)(C)C2)C1 | O=S1(=O)CC(C#CC2CCC2)N1 | 199.275 | 50.3745 | 0.3375 | 2 | 1 | 26 | 46.17 |
COC1COC(=C)C2CC2S1(=O)=O | C=C1OCC(OC)S(=O)(=O)C2CC12 | false | CCC1CCC(C)C2CC2C1(C)C | C=C1OCCS(=O)(=O)C2CC12 | 204.247 | 46.7038 | 0.3061 | 4 | 0 | 25 | 52.6 |
CN1OC2C(C=C)S(=O)(=O)C2N=C1 | C=CC1C2ON(C)C=NC2S1(=O)=O | false | CCC1C2CC(C)CCC2C1(C)C | O=S1(=O)CC2ONC=NC21 | 202.235 | 47.8208 | -0.4306 | 5 | 0 | 23 | 58.97 |
O=S1(=O)CC2NC3C2C1=CS3(=O)=O | O=S1(=O)CC2NC3C2C1=CS3(=O)=O | true | CC1(C)CC2CC3C2C1CC3(C)C | O=S1(=O)CC2NC3C2C1=CS3(=O)=O | 221.259 | 44.9913 | -1.4013 | 5 | 1 | 20 | 80.31 |
C=C1CCNC(=S)NCC=CC#C1 | C=C1C#CC=CCNC(=S)NCC1 | false | CC1CCCCCCC(C)CCC1 | C=C1C#CC=CCNC(=S)NCC1 | 192.287 | 59.2764 | 0.97 | 1 | 2 | 25 | 24.06 |
CC1=NCCS(=O)(=O)N1CCCO | CC1=NCCS(=O)(=O)N1CCCO | true | CCCCC1C(C)CCCC1(C)C | O=S1(=O)CCN=CN1 | 206.267 | 50.1716 | -0.5674 | 4 | 1 | 27 | 69.97 |
CC(=C)CC1N=CN2C(=O)SN=C12 | C=C(C)CC1N=Cn2c1nsc2=O | false | CC(C)CC1CCC2C(C)CCC12 | O=c1snc2n1C=NC2 | 195.247 | 52.436 | 1.2021 | 5 | 0 | 22 | 47.25 |
CC=COCCN(C=N)S(C)(=O)=O | CC=COCCN(C=N)S(C)(=O)=O | true | CCCCCCC(CC)C(C)(C)C | 206.267 | 51.0995 | 0.40527 | 4 | 1 | 27 | 70.46 |
|
NC12CC1CNCS(=O)(=O)NOC2 | NC12CONS(=O)(=O)CNCC1C2 | false | CC1(C)CCCC2CC2(C)CCC1 | O=S1(=O)CNCC2CC2CON1 | 207.255 | 45.9026 | -1.8845 | 5 | 3 | 26 | 93.45 |
ClC1=C2CCCCC(=C)CC1=NO2 | C=C1CCCCc2onc(c2Cl)C1 | false | CC1CCCCC2CCC(C1)C2C | C=C1CCCCc2cc(no2)C1 | 197.665 | 51.912 | 3.1531 | 2 | 0 | 25 | 26.03 |
CN1C2CC(C(N)C2(C)O)S1(=O)=O | CN1C2CC(C(N)C2(C)O)S1(=O)=O | true | CC1C2CC(C(C)C2(C)C)C1(C)C | O=S1(=O)NC2CCC1C2 | 206.267 | 47.475 | -1.5192 | 4 | 2 | 27 | 83.63 |
CONC(=N)C1CC2=NSC=C2O1 | CONC(=N)C1Cc2nscc2O1 | false | CCCC(C)C1CC2CCCC2C1 | c1snc2c1OCC2 | 199.235 | 48.1054 | 0.57487 | 5 | 2 | 22 | 67.23 |
NC1=C(Cl)C2=C(N1)C1(O)CC(C1)N2 | Nc1[nH]c2c(c1Cl)NC1CC2(O)C1 | false | CC1CC2C(CC3CC2(C)C3)C1C | c1cc2c([nH]1)C1CC(C1)N2 | 199.641 | 50.7566 | 1.0258 | 3 | 4 | 23 | 74.07 |
ON=C1NS(=O)(=O)CN2C(C=O)C12 | O=CC1C2C(=NO)NS(=O)(=O)CN12 | false | CCC1CC(C)(C)CC2C(CC)C12 | N=C1NS(=O)(=O)CN2CC12 | 205.195 | 41.623 | -2.0837 | 6 | 2 | 20 | 98.84 |
CNC=NNCC1=NC(OC)=CS1 | CNC=NNCc1nc(OC)cs1 | false | CCCCCCC1CCC(CC)C1 | c1cscn1 | 200.267 | 53.0574 | 0.404 | 5 | 2 | 25 | 58.54 |
CNC1=CS(=O)(=O)C(=N)NCCN1 | CNC1=CS(=O)(=O)C(=N)NCCN1 | true | CCC1CCCCC(C)C(C)(C)C1 | N=C1NCCNC=CS1(=O)=O | 204.255 | 49.7946 | -1.45293 | 5 | 4 | 25 | 94.08 |
CCC1N(C)C(CO)C2=C1N=NS2 | CCC1c2nnsc2C(CO)N1C | false | CCC1C(C)C(CC)C2CCCC12 | C1NCc2snnc21 | 199.279 | 50.5308 | 0.968 | 5 | 1 | 26 | 49.25 |
O=S1(=O)C2CNC1CCC=NN=C2 | O=S1(=O)C2C=NN=CCCC1NC2 | false | CC1(C)C2CCCCCCC1CC2 | O=S1(=O)C2C=NN=CCCC1NC2 | 201.251 | 50.7165 | -0.4505 | 5 | 1 | 24 | 70.89 |
CC1CN(C=C)C(=N)N(O)S1(=O)=O | C=CN1CC(C)S(=O)(=O)N(O)C1=N | false | CCC1CC(C)C(C)(C)C(C)C1C | N=C1NCCS(=O)(=O)N1 | 205.239 | 46.637 | -0.21023 | 4 | 2 | 24 | 84.7 |
CC1(C)C2CS(=O)(=O)C11CC2=NN1 | CC1(C)C2CS(=O)(=O)C13CC2=NN3 | false | CC1(C)CC2C3CCC1(C3)C2(C)C | O=S1(=O)CC2CC13CC2=NN3 | 200.263 | 48.9765 | 0.1164 | 4 | 1 | 25 | 58.53 |
CCC1OC1C1=C(OC=C)SC=N1 | C=COc1scnc1C1OC1CC | false | CCCC1CCCC1C1CC1CC | c1nc(C2CO2)cs1 | 197.259 | 50.844 | 2.5153 | 4 | 0 | 24 | 34.65 |
CCC(C)NC1=C(CC)SC(C)=C1 | CCc1sc(C)cc1NC(C)CC | false | CCC(C)CC1CC(C)CC1CC | c1ccsc1 | 197.347 | 61.8097 | 3.82932 | 2 | 1 | 32 | 12.03 |
CC=C(C(O)C=O)C1COS1(=O)=O | CC=C(C(O)C=O)C1COS1(=O)=O | true | CCC(C)C(CC)C1CCC1(C)C | O=S1(=O)CCO1 | 206.219 | 44.4876 | -0.7789 | 5 | 1 | 23 | 80.67 |
COC=C(C(=C)CO)C1=CSN=C1 | C=C(CO)C(=COC)c1cnsc1 | false | CCCC(C(C)CC)C1CCCC1 | c1cnsc1 | 197.259 | 53.3258 | 1.6789 | 4 | 1 | 24 | 42.35 |
CC1OC=C2C3=C(N=C12)C(=O)SN3 | CC1OC=C2C1=Nc1c2[nH]sc1=O | false | CC1CCC2C1CC1C(C)CCC12 | O=c1s[nH]c2c1N=C1COC=C12 | 194.215 | 50.5587 | 1.2821 | 4 | 1 | 19 | 54.45 |
CC(=O)CNC(=S)NOCCC=O | CC(=O)CNC(=S)NOCCC=O | true | CCCCCCC(C)CCC(C)C | 204.251 | 51.0504 | -0.4399 | 4 | 2 | 25 | 67.43 |
|
CC(CO)(C=C)C1=C(Cl)C=NN1O | C=CC(C)(CO)c1c(Cl)cnn1O | false | CCC(C)(CC)C1C(C)CCC1C | c1cn[nH]c1 | 202.641 | 49.0563 | 1.2098 | 4 | 2 | 24 | 58.28 |
CN1CC1C1=C(C=CO)C(C)=NS1 | Cc1nsc(C2CN2C)c1C=CO | false | CCCC1C(C)CCC1C1CC1C | c1cc(C2CN2)sn1 | 196.275 | 53.8848 | 1.96672 | 4 | 1 | 25 | 36.13 |
NCC(NC1=CN=C(S1)C#C)C=C | C#Cc1ncc(NC(C=C)CN)s1 | false | CCC(CC)CC1CCC(CC)C1 | c1cscn1 | 193.275 | 56.7111 | 1.0496 | 4 | 2 | 24 | 50.94 |
O=S1(=O)C=CC2COC3C(C2)OC13 | O=S1(=O)C=CC2COC3C(C2)OC31 | false | CC1(C)CCC2CCC3C(C2)CC31 | O=S1(=O)C=CC2COC3C(C2)OC31 | 202.231 | 44.5678 | 0.0585 | 4 | 0 | 23 | 52.6 |
CCC(NC(N)=S)=C(CNC)C=C | C=CC(CNC)=C(CC)NC(N)=S | false | CCCC(CC)C(CC)CC(C)C | 199.323 | 61.3618 | 0.8891 | 2 | 3 | 30 | 50.08 |
|
NC1C2CC(=CC3=NSC=N3)C1O2 | NC1C2CC(=Cc3ncsn3)C1O2 | false | CC1C2CC(CC3CCCC3)C1C2 | C(=C1CC2CC1O2)c1ncsn1 | 195.247 | 49.1394 | 0.4199 | 5 | 1 | 22 | 61.03 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.