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=C(C#C)C1=C(Cl)C(O)=C(N)S1 | C#CC(=CC)c1sc(N)c(O)c1Cl | false | CCC(CC)C1CC(C)C(C)C1C | c1ccsc1 | 213.689 | 57.8902 | 2.7258 | 3 | 2 | 21 | 46.25 |
C#CCN1C=CC=C1C1=NN=CS1 | C#CCn1cccc1-c1nncs1 | false | CCCC1CCCC1C1CCCC1 | c1c[nH]c(-c2nncs2)c1 | 189.243 | 52.168 | 1.6398 | 4 | 0 | 20 | 30.71 |
C(OC1=CN=NS1)C1=NCCCN1 | c1nnsc1OCC1=NCCCN1 | false | C1CCC(CCC2CCCC2)CC1 | c1nnsc1OCC1=NCCCN1 | 198.251 | 50.3257 | 0.3087 | 6 | 1 | 23 | 59.4 |
CCNCC(=C)S(=O)(=O)N1CC1C | C=C(CNCC)S(=O)(=O)N1CC1C | false | CCCCC(C)C(C)(C)C1CC1C | C1CN1 | 204.295 | 52.7715 | 0.1435 | 3 | 1 | 29 | 49.18 |
CN1C(CS(=O)(=O)NO)CN=C1C | CC1=NCC(CS(=O)(=O)NO)N1C | false | CCC(C)(C)CC1CCC(C)C1C | C1=NCCN1 | 207.255 | 48.236 | -0.9726 | 5 | 2 | 26 | 82 |
CCC1C(C(C#C)N1C)S(C)(=O)=O | C#CC1C(S(C)(=O)=O)C(CC)N1C | false | CCC1C(C)C(CC)C1C(C)(C)C | C1CNC1 | 201.291 | 53.0948 | 0.1254 | 3 | 0 | 28 | 37.38 |
CNCC1=C(N=CS1)C(C)CC=C | C=CCC(C)c1ncsc1CNC | false | CCCC(C)C1CCCC1CCC | c1cscn1 | 196.319 | 58.1067 | 2.5421 | 3 | 1 | 29 | 24.92 |
C1ON=CCOC2=CSN=C2C=C1 | C1=Cc2nscc2OCC=NOC1 | false | C1CCCCC2CCCC2CCC1 | C1=Cc2nscc2OCC=NOC1 | 196.231 | 51.087 | 1.5511 | 5 | 0 | 21 | 43.71 |
CC1COCC2=C(SN=N2)C(=C)C1 | C=C1CC(C)COCc2nnsc21 | false | CC1CCCC2CCCC2C(C)C1 | C=C1CCCOCc2nnsc21 | 196.275 | 52.38 | 2.1077 | 4 | 0 | 25 | 35.01 |
C=CCC1C2CCC1S(=O)(=O)NO2 | C=CCC1C2CCC1S(=O)(=O)NO2 | true | CCCC1C2CCC1C(C)(C)CC2 | O=S1(=O)NOC2CCC1C2 | 203.263 | 48.2545 | 0.5743 | 3 | 1 | 26 | 55.4 |
CS(=O)(=O)C1C2C=CC=CC12CO | CS(=O)(=O)C1C2C=CC=CC21CO | false | CCC12CCCCC1C2C(C)(C)C | C1=CC2CC2C=C1 | 200.259 | 49.9206 | 0.1341 | 3 | 1 | 25 | 54.37 |
CNNC(=S)N(C=O)C(C)CC=C | C=CCC(C)N(C=O)C(=S)NNC | false | CCCC(C)C(CC)C(C)CCC | 201.295 | 56.9724 | 0.4183 | 3 | 2 | 28 | 44.37 | |
CC1CC11C(C)S(=O)(=O)N(C)C1=C | C=C1N(C)S(=O)(=O)C(C)C12CC2C | false | CC1C(C)C2(CC2C)C(C)C1(C)C | C=C1NS(=O)(=O)CC12CC2 | 201.291 | 51.4988 | 1.19 | 2 | 0 | 28 | 37.38 |
CCCN(C)C1=C(C)OC(C)=C1Cl | CCCN(C)c1c(C)oc(C)c1Cl | false | CCCC(C)C1C(C)CC(C)C1C | c1ccoc1 | 201.697 | 56.753 | 3.39604 | 2 | 0 | 29 | 16.38 |
CC1OC2CS(=O)(=O)C(C=C1)C2=O | CC1C=CC2C(=O)C(CS2(=O)=O)O1 | false | CC1CCC2C(C)C(C1)CC2(C)C | O=C1C2CS(=O)(=O)C1C=CCO2 | 202.231 | 46.0568 | -0.304 | 4 | 0 | 23 | 60.44 |
CC12C=COS(=O)(=O)OC1C2C=O | CC12C=COS(=O)(=O)OC1C2C=O | true | CCC1C2CC(C)(C)CCCC12C | O=S1(=O)OC=CC2CC2O1 | 204.203 | 41.6788 | -0.0047 | 5 | 0 | 21 | 69.67 |
CC1=CC2NC1CNC1=C2SC=C1 | CC1=CC2NC1CNc1ccsc12 | false | CC1CC2CC1CCC1CCCC12 | C1=CC2NC1CNc1ccsc12 | 192.287 | 56.2304 | 2.1328 | 3 | 2 | 25 | 24.06 |
CCC#CC1(C)COS(=O)(=O)OC1 | CCC#CC1(C)COS(=O)(=O)OC1 | true | CCCCC1(C)CCC(C)(C)CC1 | O=S1(=O)OCCCO1 | 204.247 | 46.9978 | 0.6977 | 4 | 0 | 25 | 52.6 |
CCNC(=S)NC1=NN(C)C=C1O | CCNC(=S)Nc1nn(C)cc1O | false | CCCC(C)CC1CC(C)CC1C | c1cn[nH]c1 | 200.267 | 54.7702 | 0.432 | 4 | 3 | 25 | 62.11 |
CC1=CC2(O)CCC(C2=C)S1(=O)=O | C=C1C2CCC1(O)C=C(C)S2(=O)=O | false | CC1C2CCC1(C)CC(C)C2(C)C | C=C1C2C=CS(=O)(=O)C1CC2 | 200.259 | 49.7886 | 0.7683 | 3 | 1 | 25 | 54.37 |
COC1(C=CC2=NSN=C12)C(C)=C | C=C(C)C1(OC)C=Cc2nsnc21 | false | CCC1(C(C)C)CCC2CCCC21 | C1=Cc2nsnc2C1 | 194.259 | 52.444 | 1.9827 | 4 | 0 | 23 | 35.01 |
CCCCC1CC=CC2=C1C=CS2 | CCCCC1CC=Cc2sccc21 | false | CCCCC1CCCC2CCCC12 | C1=Cc2sccc2CC1 | 192.327 | 60.236 | 4.4388 | 1 | 0 | 29 | 0 |
CC1(C)CN(N)C(=O)CNS1(=O)=O | CC1(C)CN(N)C(=O)CNS1(=O)=O | true | CC1CCC(C)(C)C(C)(C)CC1C | O=C1CNS(=O)(=O)CCN1 | 207.255 | 46.9019 | -1.5997 | 4 | 2 | 26 | 92.5 |
CCC(=NO)C(=CC)S(=O)(=O)C=C | C=CS(=O)(=O)C(=CC)C(CC)=NO | false | CCC(CC)C(CC)C(C)(C)CC | 203.263 | 52.3863 | 1.6887 | 4 | 1 | 26 | 66.73 | |
S=C1NC(C#C)C2C3OC3C=NN12 | C#CC1NC(=S)N2N=CC3OC3C12 | false | CCC1CC(C)C2CCC3CC3C12 | S=C1NCC2C3OC3C=NN12 | 193.231 | 51.1347 | -0.6863 | 3 | 1 | 20 | 40.16 |
CC(C)C1CC11OS(=O)(=O)C2NC12 | CC(C)C1CC12OS(=O)(=O)C1NC12 | false | CC(C)C1CC12CC(C)(C)C1CC12 | O=S1(=O)OC2(CC2)C2NC21 | 203.263 | 46.3925 | 0.059 | 4 | 1 | 26 | 65.31 |
ClC1=C2CC#CCNCCN2N=C1 | Clc1cnn2c1CC#CCNCC2 | false | CC1CCC2CCCCCCCC12 | C1#CCc2ccnn2CCNC1 | 195.653 | 51.5867 | 0.6856 | 3 | 1 | 23 | 29.85 |
NC(=N)C1OC(=N)NC2=C1C=CS2 | N=C1Nc2sccc2C(C(=N)N)O1 | false | CC1CC2CCCC2C(C(C)C)C1 | N=C1Nc2sccc2CO1 | 196.235 | 51.4085 | 1.10204 | 4 | 4 | 21 | 94.98 |
CC1NN=C2OC3=C(C=C12)N=NS3 | CC1NN=C2Oc3snnc3C=C21 | false | CC1CCC2CC3CCCC3CC12 | C1=C2CNN=C2Oc2snnc21 | 194.219 | 48.5467 | 0.6191 | 6 | 1 | 19 | 59.4 |
NCC1=C2CC(=C)C(=O)N2C(=O)S1 | C=C1Cc2c(CN)sc(=O)n2C1=O | false | CCC1CC(C)C2C(C)C(C)CC12 | C=C1Cc2csc(=O)n2C1=O | 196.231 | 49.9409 | 0.121 | 5 | 1 | 21 | 65.09 |
CCN1NC(=N)C(C)=CN(C)C1=S | CCN1NC(=N)C(C)=CN(C)C1=S | true | CCC1CC(C)C(C)CC(C)C1C | N=C1C=CNC(=S)NN1 | 198.295 | 57.3604 | 0.92427 | 2 | 2 | 27 | 42.36 |
CC1C(O)CN2N1CCN(N)C2=S | CC1C(O)CN2C(=S)N(N)CCN12 | false | CC1CC2C(C)C(C)CCC2C1C | S=C1NCCN2CCCN12 | 202.283 | 52.3722 | -1.2574 | 4 | 2 | 27 | 55.97 |
COC=C(CC1=CN=C(N)S1)C#N | COC=C(C#N)Cc1cnc(N)s1 | false | CCCC(CC)CC1CCC(C)C1 | c1cscn1 | 195.247 | 50.9354 | 1.32168 | 5 | 1 | 22 | 71.93 |
CNN1C=C(Cl)C(=C1)C(=C)OC=O | C=C(OC=O)c1cn(NC)cc1Cl | false | CCCC(C)C1CC(CC)CC1C | c1cc[nH]c1 | 200.625 | 50.9097 | 1.4585 | 4 | 1 | 22 | 43.26 |
CC=C1C(O)CNC2=C(C)SN=C12 | CC=C1c2nsc(C)c2NCC1O | false | CCC1C(C)CCC2C(C)CCC12 | C=C1CCNc2csnc21 | 196.275 | 54.9985 | 1.64122 | 4 | 2 | 25 | 45.15 |
CCC1=C(C#N)C(CC(C)=C)=CS1 | C=C(C)Cc1csc(CC)c1C#N | false | CCC1CCC(CC(C)C)C1CC | c1ccsc1 | 191.299 | 56.93 | 3.30078 | 2 | 0 | 26 | 23.79 |
NCC1N2CC=CC2C2=C1N=NS2 | NCC1c2nnsc2C2C=CCN21 | false | CCC1C2CCCC2C2CCCC12 | C1=CC2c3snnc3CN2C1 | 194.263 | 50.2914 | 0.4644 | 5 | 1 | 23 | 55.04 |
CCN1NC(=S)N(C)CC1CNC | CCN1NC(=S)N(C)CC1CNC | true | CCCC1CC(C)C(C)CC1CC | S=C1NCCNN1 | 202.327 | 58.4584 | -0.3688 | 3 | 2 | 31 | 30.54 |
CC1(C)C2=C(C=CNC1=N)N=CS2 | CC1(C)C(=N)NC=Cc2ncsc21 | false | CC1CCCC2CCCC2C1(C)C | N=C1Cc2scnc2C=CN1 | 193.275 | 55.0364 | 1.97187 | 3 | 2 | 24 | 48.77 |
CC1C2NC(C3NC23)C2=NSC=C12 | CC1c2csnc2C2NC1C1NC21 | false | CC1C2CCCC2C2CC1C1CC12 | c1snc2c1CC1NC2C2NC12 | 193.275 | 50.9054 | 0.6135 | 4 | 2 | 24 | 46.86 |
CC1(COS(=O)(=O)C=CC1=C)C=C | C=CC1(C)COS(=O)(=O)C=CC1=C | false | CCC1(C)CCC(C)(C)CCC1C | C=C1C=CS(=O)(=O)OCC1 | 200.259 | 51.4558 | 1.6086 | 3 | 0 | 25 | 43.37 |
C=C1OS(=O)(=O)OC(=C1)C#CC=O | C=C1C=C(C#CC=O)OS(=O)(=O)O1 | false | CCCCC1CC(C)CC(C)(C)C1 | C=C1C=COS(=O)(=O)O1 | 200.171 | 42.1528 | -0.1221 | 5 | 0 | 17 | 69.67 |
CC1=C2CC(CC#C)=COC2=CS1 | C#CCC1=COc2csc(C)c2C1 | false | CCCC1CCC2CCC(C)C2C1 | C1=COc2cscc2C1 | 190.267 | 54.921 | 2.89862 | 2 | 0 | 23 | 9.23 |
N=CNC=NCCC1=CNC(=O)S1 | N=CNC=NCCc1c[nH]c(=O)s1 | false | CCCCCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 198.251 | 53.9221 | 0.20387 | 4 | 3 | 23 | 81.1 |
O=C(CC#N)C1=NSC2=C1OCC2 | N#CCC(=O)c1nsc2c1OCC2 | false | CCCC(C)C1CCC2CCCC21 | c1nsc2c1OCC2 | 194.215 | 45.8735 | 1.17438 | 5 | 0 | 19 | 62.98 |
COC1=CC(N)=C2SC(=O)N(C)N12 | COc1cc(N)c2sc(=O)n(C)n12 | false | CCC1CC(C)C2CC(C)C(C)C12 | O=c1[nH]n2cccc2s1 | 199.235 | 51.4794 | 0.2903 | 6 | 1 | 22 | 61.66 |
NCCCCC(O)COS(N)(=O)=O | NCCCCC(O)COS(N)(=O)=O | true | CCCCCC(C)CCC(C)(C)C | 212.271 | 47.9714 | -1.3036 | 5 | 3 | 29 | 115.64 | |
CC(=C)S(=O)(=O)N1CCC2CC1C2 | C=C(C)S(=O)(=O)N1CCC2CC1C2 | false | CC(C)C(C)(C)C1CCC2CC1C2 | C1CC2CC(C2)N1 | 201.291 | 51.5688 | 1.3341 | 2 | 0 | 28 | 37.38 |
CN(O)S(=O)(=O)NNCC(C)(C)C | CN(O)S(=O)(=O)NNCC(C)(C)C | true | CC(C)C(C)(C)CCCC(C)(C)C | 211.287 | 49.0627 | -0.3075 | 4 | 3 | 30 | 81.67 | |
CC12CN3CC(CC13)N(N)S2(=O)=O | CC12CN3CC(CC31)N(N)S2(=O)=O | false | CC1C2CC3CC(C)(C3C2)C1(C)C | O=S1(=O)NC2CC3C1CN3C2 | 203.267 | 47.1172 | -1.2793 | 4 | 1 | 26 | 66.64 |
CN1N=C(CN)CC2(CN2)S1(=O)=O | CN1N=C(CN)CC2(CN2)S1(=O)=O | true | CCC1CC(C)C(C)(C)C2(CC2)C1 | O=S1(=O)NN=CCC12CN2 | 204.255 | 48.5229 | -1.7341 | 5 | 2 | 25 | 97.7 |
CC12C3OCC(C3C1=O)N2C(N)=S | CC12C(=O)C3C(COC31)N2C(N)=S | false | CC(C)C1C2CCC3C2C(C)C31C | O=C1C2NC3COC2C13 | 198.247 | 49.0544 | -0.7294 | 3 | 1 | 23 | 55.56 |
CC1=CC(=C)N(CC1C#C)C(N)=S | C#CC1CN(C(N)=S)C(=C)C=C1C | false | CCC1CC(C(C)C)C(C)CC1C | C=C1C=CCCN1 | 192.287 | 58.7114 | 1.255 | 1 | 1 | 25 | 29.26 |
NCC1OCC(N)C2=C1SC(=O)N2 | NCC1OCC(N)c2[nH]c(=O)sc21 | false | CCC1CCC(C)C2CC(C)CC12 | O=c1[nH]c2c(s1)COCC2 | 201.251 | 49.6155 | -0.5338 | 5 | 3 | 24 | 94.13 |
CCC1(CS(=O)(=O)C1)C1=CCNC1 | CCC1(C2=CCNC2)CS(=O)(=O)C1 | false | CCC1(C2CCCC2)CC(C)(C)C1 | O=S1(=O)CC(C2=CCNC2)C1 | 201.291 | 52.3305 | 0.3408 | 3 | 1 | 28 | 46.17 |
CN1C=NCCOC=C(C)S1(=O)=O | CC1=COCCN=CN(C)S1(=O)=O | false | CC1CCCCCCC(C)C1(C)C | O=S1(=O)C=COCCN=CN1 | 204.251 | 49.7508 | 0.1678 | 4 | 0 | 25 | 58.97 |
CN(O)C(=S)N(CCC=C)C(N)=O | C=CCCN(C(N)=O)C(=S)N(C)O | false | CCCCC(C(C)C)C(C)C(C)C | 203.267 | 53.2509 | 0.5491 | 3 | 2 | 26 | 69.8 | |
NN1C2CC3OC3C2(NC1=S)C=C | C=CC12NC(=S)N(N)C1CC1OC12 | false | CCC12CC(C)C(C)C1CC1CC12 | S=C1NC2CC3OC3C2N1 | 197.263 | 51.7541 | -0.4853 | 3 | 2 | 24 | 53.82 |
NCC1=NNS(=O)(=O)C=CCCO1 | NCC1=NNS(=O)(=O)C=CCCO1 | true | CCC1CCCCCC(C)(C)CC1 | O=S1(=O)C=CCCOC=NN1 | 205.239 | 48.2539 | -0.888 | 5 | 2 | 24 | 93.78 |
CC1=CS(=O)(=O)C2(COCO2)C1=O | CC1=CS(=O)(=O)C2(COCO2)C1=O | true | CC1CC(C)(C)C2(CCCC2)C1C | O=C1C=CS(=O)(=O)C12COCO2 | 204.203 | 42.3188 | -0.4117 | 5 | 0 | 21 | 69.67 |
CC1(C)CCC2(CC2N1)S(N)(=O)=O | CC1(C)CCC2(S(N)(=O)=O)CC2N1 | false | CC1(C)CCC2(C(C)(C)C)CC2C1 | C1CNC2CC2C1 | 204.295 | 50.6919 | -0.052 | 3 | 2 | 29 | 72.19 |
CC(C)C(=O)N(C=CC#C)C(N)=S | C#CC=CN(C(=O)C(C)C)C(N)=S | false | CCCCC(C(C)C)C(C)C(C)C | 196.275 | 56.4424 | 0.8615 | 2 | 1 | 25 | 46.33 | |
O=C1C(=CCS1(=O)=O)N1C=NC=N1 | O=C1C(n2cncn2)=CCS1(=O)=O | false | CC1C(C2CCCC2)CCC1(C)C | O=C1C(n2cncn2)=CCS1(=O)=O | 199.191 | 43.0888 | -0.926 | 6 | 0 | 18 | 81.92 |
CC12CC(N1)C1=NSN=C1CC2N | CC12CC(N1)c1nsnc1CC2N | false | CC1CC2CCCC2C2CC1(C)C2 | C1CC2CC(N2)c2nsnc21 | 196.279 | 50.4871 | 0.2146 | 5 | 2 | 25 | 63.83 |
CC(O)C1OC2CCS(=O)(=O)C12O | CC(O)C1OC2CCS(=O)(=O)C21O | false | CC(C)C1CC2CCC(C)(C)C21C | O=S1(=O)CCC2OCC21 | 208.235 | 43.6954 | -1.3583 | 5 | 2 | 25 | 83.83 |
CC12OC(=C)C3C1C2S(=O)(=O)N3O | C=C1OC2(C)C3C1N(O)S(=O)(=O)C32 | false | CC1CC2(C)C3C1C(C)C(C)(C)C32 | C=C1OC2C3C1NS(=O)(=O)C23 | 203.219 | 42.2413 | -0.3094 | 4 | 1 | 22 | 66.84 |
OCC1CC(C#N)N1C(=S)NC=N | N#CC1CC(CO)N1C(=S)NC=N | false | CCCC(C)C1C(CC)CC1CC | C1CNC1 | 198.251 | 51.2482 | -0.57325 | 4 | 3 | 23 | 83.14 |
CC1=NN2SC(ONC=O)=CC2=C1 | Cc1cc2cc(ONC=O)sn2n1 | false | CCCCC1CC2CC(C)CC2C1 | c1cc2ccsn2n1 | 197.219 | 47.6337 | 0.74402 | 5 | 1 | 20 | 55.63 |
CC(C)NCS(=O)(=O)C1(CC1)C=C | C=CC1(S(=O)(=O)CNC(C)C)CC1 | false | CCC1(C(C)(C)CCC(C)C)CC1 | C1CC1 | 203.307 | 54.2205 | 1.0753 | 3 | 1 | 30 | 46.17 |
NCCC1=C2NCC2=C(S1)C1CO1 | NCCc1sc(C2CO2)c2c1NC2 | false | CCCC1CC(C2CC2)C2CCC12 | c1sc(C2CO2)c2c1NC2 | 196.275 | 53.0971 | 1.2461 | 4 | 2 | 25 | 50.58 |
CS(=O)(=O)CC1=NC2=CC=NN2N1 | CS(=O)(=O)Cc1nc2ccnn2[nH]1 | false | CC(C)(C)CC1CC2CCCC2C1 | c1cc2nc[nH]n2n1 | 200.223 | 45.8855 | -0.398 | 5 | 1 | 21 | 80.12 |
CCN=C1N(SC=C1NC)C=NO | CCN=c1c(NC)csn1C=NO | false | CCCC1CCC(CC)C1CCC | N=c1ccs[nH]1 | 200.267 | 53.6362 | 0.7775 | 6 | 2 | 25 | 61.91 |
CC(O)C1CNC2=C(NC(=O)S2)O1 | CC(O)C1CNc2sc(=O)[nH]c2O1 | false | CC1CC2CCC(C(C)C)CC2C1 | O=c1[nH]c2c(s1)NCCO2 | 202.235 | 49.5262 | -0.0099 | 5 | 3 | 23 | 74.35 |
CC1CN(C)C(C1=O)C1=CN=NS1 | CC1CN(C)C(c2cnns2)C1=O | false | CC1CC(C)C(C2CCCC2)C1C | O=C1CCNC1c1cnns1 | 197.263 | 49.451 | 0.7298 | 5 | 0 | 24 | 46.09 |
CC1OC2=C(SN=C2)C11CCC1=O | CC1Oc2cnsc2C12CCC2=O | false | CC1CCC12C(C)CC1CCCC12 | O=C1CCC12COc1cnsc12 | 195.243 | 48.123 | 1.5247 | 4 | 0 | 22 | 39.19 |
COC1=C2C(C)NC(=S)N2N=C1C | COc1c(C)nn2c1C(C)NC2=S | false | CCC1C(C)CC2C(C)CC(C)C12 | S=C1NCc2ccnn21 | 197.263 | 53.0627 | 0.99732 | 4 | 1 | 24 | 39.08 |
NCC1(N)C2CC1C1=C(N2)C=CS1 | NCC1(N)C2CC1c1sccc1N2 | false | CCC1(C)C2CC3CCCC3C1C2 | c1cc2c(s1)C1CC(C1)N2 | 195.291 | 55.0605 | 0.6857 | 4 | 3 | 26 | 64.07 |
CC1(O)CC(OC2=C1SC=C2)C#C | C#CC1CC(C)(O)c2sccc2O1 | false | CCC1CC2CCCC2C(C)(C)C1 | c1cc2c(s1)CCCO2 | 194.255 | 51.7558 | 1.7399 | 3 | 1 | 23 | 29.46 |
NCCOCC1=C(CCO)N=NS1 | NCCOCc1snnc1CCO | false | CCCCCC1CCCC1CCC | c1csnn1 | 203.267 | 49.4092 | -0.4518 | 6 | 2 | 26 | 81.26 |
CCC1=CC(Cl)=C2C3CC3C(=N)N12 | CCc1cc(Cl)c2n1C(=N)C1CC21 | false | CCC1CC(C)C2C3CC3C(C)C12 | N=C1C2CC2c2cccn21 | 194.665 | 52.7927 | 2.64637 | 2 | 1 | 24 | 28.78 |
CN1C(=O)NC(=C)C(C)=NS1(=O)=O | C=C1NC(=O)N(C)S(=O)(=O)N=C1C | false | CC1CC(C)C(C)C(C)(C)CC1C | C=C1C=NS(=O)(=O)NC(=O)N1 | 203.223 | 47.4635 | -0.1392 | 3 | 1 | 22 | 78.84 |
CC1CN(C1C(N)=N)S(=O)(=O)C#C | C#CS(=O)(=O)N1CC(C)C1C(=N)N | false | CCC(C)(C)C1CC(C)C1C(C)C | C1CNC1 | 201.251 | 49.3249 | -0.83683 | 3 | 2 | 24 | 87.25 |
O=S1(=O)CCC2NC2C2CC(C1)O2 | O=S1(=O)CCC2NC2C2CC(C1)O2 | true | CC1(C)CCC2CC2C2CC(C2)C1 | O=S1(=O)CCC2NC2C2CC(C1)O2 | 203.263 | 47.2605 | -0.6972 | 4 | 1 | 26 | 65.31 |
CN1CC2(N=C1)C(CS2(=O)=O)C=C | C=CC1CS(=O)(=O)C12CN(C)C=N2 | false | CCC1CC(C)(C)C12CCC(C)C2 | O=S1(=O)CCC12CNC=N2 | 200.263 | 51.3268 | -0.113 | 4 | 0 | 25 | 49.74 |
CC=CS(=O)(=O)C1=CC2CC(C1)N2 | CC=CS(=O)(=O)C1=CC2CC(C1)N2 | true | CCCC(C)(C)C1CC2CC(C2)C1 | C1=CC2CC(C1)N2 | 199.275 | 51.7625 | 0.9529 | 3 | 1 | 26 | 46.17 |
CNC12C3OC4C1CS(=O)(=O)C4C23 | CNC12C3CS(=O)(=O)C4C3OC1C42 | false | CCC12C3CC(C)(C)C4C3CC1C42 | O=S1(=O)CC2C3OC4C2C4C31 | 201.247 | 45.0065 | -1.2314 | 4 | 1 | 24 | 55.4 |
C=CC1=CC2=C(S1)C1NC1C1CC21 | C=Cc1cc2c(s1)C1NC1C1CC21 | false | CCC1CC2C(C1)C1CC1C1CC21 | c1cc2c(s1)C1NC1C1CC21 | 189.283 | 54.9227 | 2.5211 | 2 | 1 | 24 | 21.94 |
OCC1=CC=NC=C1S(=O)(=O)C#N | N#CS(=O)(=O)c1cnccc1CO | false | CCC1CCCCC1C(C)(C)CC | c1ccncc1 | 198.203 | 42.9586 | -0.17132 | 5 | 1 | 19 | 91.05 |
COC(C#N)C1=C(Cl)C=C(N1)C=C | C=Cc1cc(Cl)c(C(C#N)OC)[nH]1 | false | CCC1CC(C)C(C(CC)CC)C1 | c1cc[nH]c1 | 196.637 | 51.2567 | 2.52218 | 2 | 1 | 22 | 48.81 |
CC1=C(N)SC2=C1OC(CCO)=N2 | Cc1c(N)sc2nc(CCO)oc12 | false | CCCC1CC2CC(C)C(C)C2C1 | c1nc2sccc2o1 | 198.247 | 51.8252 | 1.31472 | 5 | 2 | 23 | 72.28 |
OCC1C2C3CC1(CO)S(=O)(=O)C23 | O=S1(=O)C2C3CC1(CO)C(CO)C32 | false | CCC1C2C3CC1(CC)C(C)(C)C32 | O=S1(=O)C2CC3C(C2)C31 | 204.247 | 44.6974 | -1.2273 | 4 | 2 | 25 | 74.6 |
C=CC(CS(=O)(=O)C#C)=NN1CC1 | C#CS(=O)(=O)CC(C=C)=NN1CC1 | false | CCC(CC1CC1)CC(C)(C)CC | C1CN1 | 198.247 | 51.8248 | -0.1505 | 4 | 0 | 23 | 49.51 |
CN1C=C(Cl)C=C1CCCC(O)=O | Cn1cc(Cl)cc1CCCC(=O)O | false | CC(C)CCCC1CC(C)CC1C | c1cc[nH]c1 | 201.653 | 50.9968 | 2.0858 | 2 | 1 | 25 | 42.23 |
CC1CC2(O)C(N)C2NNS1(=O)=O | CC1CC2(O)C(N)C2NNS1(=O)=O | true | CC1CC2(C)C(C)C2CCC1(C)C | O=S1(=O)CCC2CC2NN1 | 207.255 | 45.9834 | -2.3568 | 5 | 4 | 26 | 104.45 |
OS(=O)(=O)C1=CCNC(=S)NC=C1 | O=S(=O)(O)C1=CCNC(=S)NC=C1 | false | CC1CCCC(C(C)(C)C)CCC1 | S=C1NC=CC=CCN1 | 220.275 | 52.508 | -0.2505 | 3 | 3 | 21 | 78.43 |
COC1=CC2CC2(O)C1S(C)(=O)=O | COC1=CC2CC2(O)C1S(C)(=O)=O | true | CCC1CC2CC2(C)C1C(C)(C)C | C1=CC2CC2C1 | 204.247 | 46.7806 | -0.3055 | 4 | 1 | 25 | 63.6 |
CCS(=O)(=O)NN=C(C=C)C1CO1 | C=CC(=NNS(=O)(=O)CC)C1CO1 | false | CCC(CCC(C)(C)CC)C1CC1 | C1CO1 | 204.251 | 49.9685 | -0.1335 | 4 | 1 | 25 | 71.06 |
CN1CS(=O)(=O)NC2CC2(O)C=N1 | CN1CS(=O)(=O)NC2CC2(O)C=N1 | true | CC1CCC2(C)CC2CC(C)(C)C1 | O=S1(=O)CNN=CC2CC2N1 | 205.239 | 46.5323 | -1.7021 | 5 | 2 | 24 | 82 |
CN1CC(C1(C)C1CN1)S(N)(=O)=O | CN1CC(S(N)(=O)=O)C1(C)C1CN1 | false | CC1CC(C(C)(C)C)C1(C)C1CC1 | C1CC(C2CN2)N1 | 205.283 | 49.7209 | -1.6806 | 4 | 2 | 28 | 85.34 |
CCCS(=O)(=O)C1C(C)OC1(C)C | CCCS(=O)(=O)C1C(C)OC1(C)C | true | CCCC(C)(C)C1C(C)CC1(C)C | C1COC1 | 206.307 | 52.4918 | 1.3771 | 3 | 0 | 31 | 43.37 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.