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(N)C1CC11CCCNS1(=O)=O | CC(N)C1CC12CCCNS2(=O)=O | false | CC(C)C1CC12CCCCC2(C)C | O=S1(=O)NCCCC12CC2 | 204.295 | 50.6439 | -0.1945 | 3 | 2 | 29 | 72.19 |
O=C1SNC2=C1C(CC#C)=CCN2 | C#CCC1=CCNc2[nH]sc(=O)c21 | false | CCCC1CCCC2CCC(C)C12 | O=c1s[nH]c2c1C=CCN2 | 192.243 | 54.8564 | 1.2686 | 3 | 2 | 21 | 44.89 |
CC(=N)N1C=C(Cl)C(OCC#N)=N1 | CC(=N)n1cc(Cl)c(OCC#N)n1 | false | CCCCC1CC(C(C)C)CC1C | c1cn[nH]c1 | 198.613 | 47.1437 | 1.28415 | 5 | 1 | 20 | 74.69 |
CC1=NN=CCS(=O)(=O)C(=C)C1=O | C=C1C(=O)C(C)=NN=CCS1(=O)=O | false | CC1CCCCC(C)(C)C(C)C1C | C=C1C(=O)C=NN=CCS1(=O)=O | 200.219 | 49.5348 | -0.0557 | 5 | 0 | 21 | 75.93 |
O=S1(=O)C=C(N=C2NSC=C12)C#N | N#CC1=CS(=O)(=O)C2=CSNC2=N1 | false | CCC1CC2CCCC2C(C)(C)C1 | O=S1(=O)C=CN=C2NSC=C21 | 213.243 | 48.8605 | 0.27108 | 6 | 1 | 16 | 82.32 |
CC1CC(C)(C1)C1=C(N)C(N)=CS1 | CC1CC(C)(c2scc(N)c2N)C1 | false | CC1CC(C)(C2CCC(C)C2C)C1 | c1csc(C2CCC2)c1 | 196.319 | 58.8938 | 2.6001 | 3 | 2 | 29 | 52.04 |
CCC1N=C2N(C)SC=C2C2OC12 | CCC1N=C2C(=CSN2C)C2OC12 | false | CCC1CC2C(C)CCC2C2CC12 | C1=C2C(=NCC3OC23)NS1 | 196.275 | 53.612 | 1.422 | 4 | 0 | 25 | 28.13 |
C=C1NC(=O)C2=CSC=C2OC=C1 | C=C1C=COc2cscc2C(=O)N1 | false | CC1CCCC2CCCC2C(C)C1 | C=C1C=COc2cscc2C(=O)N1 | 193.227 | 50.6932 | 1.8977 | 3 | 1 | 20 | 38.33 |
NC(=S)N1CC2CC(=O)CN=C2N1 | NC(=S)N1CC2CC(=O)CN=C2N1 | true | CC1CCC2CC(C(C)C)CC2C1 | O=C1CN=C2NNCC2C1 | 198.251 | 52.0431 | -0.9623 | 4 | 2 | 23 | 70.72 |
CNN=C1OC(=CS1)N1CC=CC1 | CNN=c1oc(N2CC=CC2)cs1 | false | CCCC1CCC(C2CCCC2)C1 | N=c1oc(N2CC=CC2)cs1 | 197.263 | 52.5607 | 0.7524 | 5 | 1 | 24 | 40.77 |
CC1=CSC2=C1C=C(C#C)C2CO | C#CC1=Cc2c(C)csc2C1CO | false | CCC1CC2C(C)CCC2C1CC | C1=Cc2ccsc2C1 | 190.267 | 55.6928 | 2.16262 | 2 | 1 | 23 | 20.23 |
C1C2OC3=C(C=CS3)C1OC=NO2 | C1=NOC2CC(O1)c1ccsc1O2 | false | C1CCC2CC(C1)CC1CCCC21 | C1=NOC2CC(O1)c1ccsc1O2 | 197.215 | 46.755 | 1.8879 | 5 | 0 | 20 | 40.05 |
COC1=C(SC(S1)=NN)N1CC1C | COc1sc(=NN)sc1N1CC1C | false | CCC1CC(CC)C(C2CC2C)C1 | N=c1scc(N2CC2)s1 | 217.319 | 55.3064 | 0.8011 | 6 | 1 | 24 | 50.62 |
NC(=S)N(CC12NC1CC=C2)N=C | C=NN(CC12C=CCC1N2)C(N)=S | false | CCC(CC12CCCC1C2)C(C)C | C1=CC2NC2C1 | 196.279 | 56.4521 | -0.1819 | 3 | 2 | 25 | 63.56 |
CC1OC1S(=O)(=O)C(=C)CC1CC1 | C=C(CC1CC1)S(=O)(=O)C1OC1C | false | CC1CC1C(C)(C)C(C)CC1CC1 | C=C(CC1CC1)S(=O)(=O)C1CO1 | 202.275 | 49.7358 | 1.4598 | 3 | 0 | 27 | 46.67 |
COC(C=CS(O)(=O)=O)C(C)C#N | COC(C=CS(=O)(=O)O)C(C)C#N | false | CCC(C)C(CC)CCC(C)(C)C | 205.235 | 46.2626 | 0.56258 | 4 | 1 | 24 | 87.39 | |
NC(=N)C1=CNS(=O)(=O)NC=CC1 | N=C(N)C1=CNS(=O)(=O)NC=CC1 | false | CC(C)C1CCCCC(C)(C)CC1 | O=S1(=O)NC=CCC=CN1 | 202.239 | 48.9453 | -0.85233 | 3 | 4 | 23 | 108.07 |
NC1CN2CC(O)C(C12)S(O)(=O)=O | NC1CN2CC(O)C(S(=O)(=O)O)C12 | false | CC1CC2CC(C)C(C(C)(C)C)C12 | C1CC2CCN2C1 | 208.239 | 44.6798 | -2.3712 | 5 | 3 | 25 | 103.86 |
CC(N)C=C(C)CN(N=C)C(N)=S | C=NN(CC(C)=CC(C)N)C(N)=S | false | CCC(CC(C)CC(C)C)C(C)C | 200.311 | 60.4468 | 0.4411 | 3 | 2 | 29 | 67.64 | |
CC1=C(N=C(S1)N1N=CC=N1)C#C | C#Cc1nc(-n2nccn2)sc1C | false | CCC1CC(C2CCCC2)CC1C | c1csc(-n2nccn2)n1 | 190.231 | 49.703 | 1.01352 | 5 | 0 | 19 | 43.6 |
CC1=C2CC=COC2C2=C1SN=C2 | CC1=C2CC=COC2c2cnsc21 | false | CC1C2CCCCC2C2CCCC12 | C1=COC2C(=Cc3sncc32)C1 | 191.255 | 52.291 | 2.9053 | 3 | 0 | 22 | 22.12 |
CC(C)C1(C)OC2C1COS2(=O)=O | CC(C)C1(C)OC2C1COS2(=O)=O | true | CC(C)C1(C)CC2C1CCC2(C)C | O=S1(=O)OCC2COC21 | 206.263 | 46.4778 | 0.7336 | 4 | 0 | 27 | 52.6 |
C=CN1CC(C=O)C2(CC2)S1(=O)=O | C=CN1CC(C=O)C2(CC2)S1(=O)=O | true | CCC1CC(CC)C2(CC2)C1(C)C | O=S1(=O)NCCC12CC2 | 201.247 | 47.3418 | 0.123 | 3 | 0 | 24 | 54.45 |
CCCC1=C(C)C(NS1(=O)=O)=CO | CCCC1=C(C)C(=CO)NS1(=O)=O | false | CCCC1C(C)C(CC)CC1(C)C | C=C1C=CS(=O)(=O)N1 | 203.263 | 50.3753 | 1.3929 | 3 | 2 | 26 | 66.4 |
CC#CC1CC1N(C)C1=NC=NS1 | CC#CC1CC1N(C)c1ncns1 | false | CCCC1CC1C(C)C1CCCC1 | c1nsc(NC2CC2)n1 | 193.275 | 53.657 | 1.3861 | 4 | 0 | 24 | 29.02 |
CC1=NN=CC2CC1OS(=O)(=O)O2 | CC1=NN=CC2CC1OS(=O)(=O)O2 | true | CC1CCCC2CC1CC(C)(C)C2 | O=S1(=O)OC2C=NN=CC(C2)O1 | 204.207 | 44.8838 | -0.1344 | 6 | 0 | 21 | 77.32 |
CN(C)N1C(=CC2=C1C=CS2)C#C | C#Cc1cc2sccc2n1N(C)C | false | CCC1CC2CCCC2C1C(C)C | c1cc2sccc2[nH]1 | 190.271 | 57.815 | 1.8817 | 3 | 0 | 23 | 8.17 |
CC1=NC=C(NC2=C(C)SN=N2)O1 | Cc1ncc(Nc2nnsc2C)o1 | false | CC1CCC(CC2CCCC2C)C1 | c1ncc(Nc2csnn2)o1 | 196.235 | 49.1687 | 1.88654 | 6 | 1 | 21 | 63.84 |
CC=CC(O)CC1=CNSC1=NO | CC=CC(O)Cc1c[nH]sc1=NO | false | CCCC(C)CC1CCCC1CC | N=c1cc[nH]s1 | 200.263 | 50.544 | 0.8456 | 4 | 3 | 25 | 68.61 |
O=C1C2CC1C1C2C(C#C)S1(=O)=O | C#CC1C2C3CC(C3=O)C2S1(=O)=O | false | CCC1C2C3CC(C3C)C2C1(C)C | O=C1C2CC1C1C2CS1(=O)=O | 196.227 | 45.4228 | -0.3798 | 3 | 0 | 21 | 51.21 |
CC1C(OS1(=O)=O)C1OCC2NC12 | CC1C(C2OCC3NC32)OS1(=O)=O | false | CC1C(C2CCC3CC32)CC1(C)C | O=S1(=O)CC(C2OCC3NC32)O1 | 205.235 | 43.7065 | -1.1573 | 5 | 1 | 24 | 74.54 |
C=COC1CC2N(C1)C=NS2(=O)=O | C=COC1CC2N(C=NS2(=O)=O)C1 | false | CCCC1CC2CCC(C)(C)C2C1 | O=S1(=O)N=CN2CCCC21 | 202.235 | 47.5928 | -0.0814 | 4 | 0 | 23 | 58.97 |
CC(C)CS(=O)(=O)C(O)CC1CN1 | CC(C)CS(=O)(=O)C(O)CC1CN1 | true | CC(C)CC(C)(C)C(C)CC1CC1 | C1CN1 | 207.295 | 51.0393 | -0.2625 | 4 | 2 | 30 | 76.31 |
CN(C)CC(=C)OS(=O)(=O)CC#N | C=C(CN(C)C)OS(=O)(=O)CC#N | false | CCCC(C)(C)CC(C)CC(C)C | 204.251 | 48.1788 | -0.06832 | 5 | 0 | 25 | 70.4 | |
COC=C(C)N=CN=CNC(N)=S | COC=C(C)N=CN=CNC(N)=S | true | CCCC(C)CCCCCC(C)C | 200.267 | 57.6711 | 0.3839 | 3 | 2 | 25 | 72 | |
NN(C(N)=S)C(=N)C(CO)=CC#C | C#CC=C(CO)C(=N)N(N)C(N)=S | false | CCCC(CC)C(C)C(C)C(C)C | 198.251 | 54.5403 | -1.06513 | 4 | 4 | 23 | 99.36 | |
CC1C=CC2C(=O)C1C1=C2SC=N1 | CC1C=CC2C(=O)C1c1ncsc12 | false | CC1CCC2C(C)C1C1CCCC21 | O=C1C2C=CCC1c1ncsc12 | 191.255 | 50.907 | 2.0989 | 3 | 0 | 22 | 29.96 |
CS(=O)(=O)C(CC#N)=C(N)CC=O | CS(=O)(=O)C(CC#N)=C(N)CC=O | true | CCCC(C)C(CCC)C(C)(C)C | 202.235 | 46.9682 | -0.29602 | 5 | 1 | 23 | 101.02 | |
OS(=O)(=O)C(=O)C1=CC2OC2CC1 | O=C(C1=CC2OC2CC1)S(=O)(=O)O | false | CC(C1CCC2CC2C1)C(C)(C)C | C1=CC2OC2CC1 | 204.203 | 42.5336 | -0.1116 | 4 | 1 | 21 | 83.97 |
CN1C(CO)C(NS1(=O)=O)C=NO | CN1C(CO)C(C=NO)NS1(=O)=O | false | CCCC1CC(C)(C)C(C)C1CC | O=S1(=O)NCCN1 | 209.227 | 44.7588 | -2.0443 | 5 | 3 | 24 | 102.23 |
O=S1(=O)COCC2NC2C1C1CC1 | O=S1(=O)COCC2NC2C1C1CC1 | true | CC1(C)CCCC2CC2C1C1CC1 | O=S1(=O)COCC2NC2C1C1CC1 | 203.263 | 46.9625 | -0.4921 | 4 | 1 | 26 | 65.31 |
CC1=C(NC=O)C(=CS1)N(O)C=N | Cc1scc(N(O)C=N)c1NC=O | false | CCCC1C(C)CCC1C(C)CC | c1ccsc1 | 199.235 | 51.7919 | 1.42749 | 4 | 3 | 22 | 76.42 |
CC(C)C1=C(SC(C#C)=C1C)C#N | C#Cc1sc(C#N)c(C(C)C)c1C | false | CCC1CC(CC)C(C(C)C)C1C | c1ccsc1 | 189.283 | 55.795 | 3.0329 | 2 | 0 | 24 | 23.79 |
CN(O)S(=O)(=O)OCC1=CCNC1 | CN(O)S(=O)(=O)OCC1=CCNC1 | true | CC(C)C(C)(C)CCC1CCCC1 | C1=CCNC1 | 208.239 | 45.374 | -0.9016 | 5 | 2 | 25 | 78.87 |
CN1C2C3CN3C3=C(SC(=O)N3)C12 | CN1C2c3sc(=O)[nH]c3N3CC3C21 | false | CC1CC2C3CC3C3C(C)C3C2C1 | O=c1[nH]c2c(s1)C1NC1C1CN21 | 195.247 | 50.3657 | -0.0063 | 4 | 1 | 22 | 38.88 |
CC1C=C(N=CN)S(=O)(=O)CC1=C | C=C1CS(=O)(=O)C(N=CN)=CC1C | false | CCCC1CC(C)C(C)CC1(C)C | C=C1CC=CS(=O)(=O)C1 | 200.263 | 52.8532 | 0.4355 | 3 | 1 | 25 | 72.52 |
CCC(CC)NS(=O)(=O)C(C)=NO | CCC(CC)NS(=O)(=O)C(C)=NO | true | CCC(CC)CC(C)(C)C(C)CC | 208.283 | 51.321 | 0.902 | 4 | 2 | 29 | 78.76 | |
CC(CC#N)N1CCC2=C1SN=C2 | CC(CC#N)N1CCc2cnsc21 | false | CCCC(C)C1CCC2CCCC21 | c1nsc2c1CCN2 | 193.275 | 52.856 | 1.80778 | 4 | 0 | 24 | 39.92 |
NN1C2=NCCCCOC1=C(N)S2 | NC1=C2OCCCCN=C(S1)N2N | false | CC1CC2CCCCCCC1C2C | C1=C2NC(=NCCCCO2)S1 | 200.267 | 52.3188 | 0.1606 | 6 | 2 | 25 | 76.87 |
NC(=S)NC1C2C3CC1CC23CO | NC(=S)NC1C2CC3C1C3(CO)C2 | false | CCC12CC3CC1C2C3CC(C)C | C1C2CC3C1C3C2 | 198.291 | 52.9319 | -0.1635 | 2 | 3 | 27 | 58.28 |
CNN=C1OC=C(S1)C1(CC1)C=C | C=CC1(c2coc(=NNC)s2)CC1 | false | CCCC1CCC(C2(CC)CC2)C1 | N=c1occ(C2CC2)s1 | 196.275 | 52.3167 | 1.5938 | 4 | 1 | 25 | 37.53 |
CC1CNC(=S)NC(C=C)C(=O)N1 | C=CC1NC(=S)NCC(C)NC1=O | false | CCC1CC(C)CCC(C)CC1C | O=C1CNC(=S)NCCN1 | 199.279 | 55.3261 | -0.4766 | 2 | 3 | 26 | 53.16 |
CC(C)N1OCC2=NS(=O)(=O)N=C12 | CC(C)N1OCC2=NS(=O)(=O)N=C21 | false | CC(C)C1CCC2CC(C)(C)CC21 | O=S1(=O)N=C2CONC2=N1 | 203.223 | 46.7168 | -0.2601 | 4 | 0 | 22 | 71.33 |
C#CC=C(CCC#N)C1=CSC=N1 | C#CC=C(CCC#N)c1cscn1 | false | CCCCC(CCC)C1CCCC1 | c1cscn1 | 188.255 | 53.771 | 2.46348 | 3 | 0 | 21 | 36.68 |
CC1=C(CC#CCC#C)SN=C1N | C#CCC#CCc1snc(N)c1C | false | CCCCCCC1CCC(C)C1C | c1cnsc1 | 190.271 | 56.1934 | 1.60292 | 3 | 1 | 23 | 38.91 |
NC=CC(=O)C=CNC1=CSN=N1 | NC=CC(=O)C=CNc1csnn1 | false | CCCC(C)CCCC1CCCC1 | c1csnn1 | 196.235 | 51.0061 | 0.5052 | 6 | 2 | 21 | 80.9 |
CON1CC(=O)CCCCNC1=S | CON1CC(=O)CCCCNC1=S | true | CCC1CC(C)CCCCCC1C | O=C1CCCCNC(=S)NC1 | 202.279 | 53.1737 | 0.4773 | 3 | 1 | 27 | 41.57 |
CCC1C(O)CON(C)C(=S)N1C | CCC1C(O)CON(C)C(=S)N1C | true | CCC1C(C)CCC(C)C(C)C1C | S=C1NCCCON1 | 204.295 | 54.1618 | 0.2196 | 3 | 1 | 29 | 35.94 |
CCC1=CC(=NNC(N)=S)C(=C)O1 | C=C1OC(CC)=CC1=NNC(N)=S | false | CCC1CC(C)C(CCC(C)C)C1 | C=C1OC=CC1=N | 197.263 | 55.9551 | 1.0134 | 3 | 2 | 24 | 59.64 |
NS(=O)(=O)C(=C)OCCC(=N)NO | C=C(OCCC(=N)NO)S(N)(=O)=O | false | CCC(C)CCCC(C)C(C)(C)C | 209.227 | 45.4651 | -0.89113 | 5 | 4 | 24 | 125.5 | |
CC(=O)C12CNCC1S(=O)(=O)NN2 | CC(=O)C12CNCC1S(=O)(=O)NN2 | true | CC(C)C12CCCC1C(C)(C)CC2 | O=S1(=O)NNC2CNCC21 | 205.239 | 45.2609 | -2.2764 | 5 | 3 | 24 | 87.3 |
CC1=C(NSC1=O)C#CC(=O)C#N | Cc1c(C#CC(=O)C#N)[nH]sc1=O | false | CCC(C)CCC1CCC(C)C1C | O=c1cc[nH]s1 | 192.199 | 47.1747 | 0.189 | 4 | 1 | 17 | 73.72 |
CN(C(C#C)S(C)(=O)=O)C(=O)NO | C#CC(N(C)C(=O)NO)S(C)(=O)=O | false | CCC(C)C(C)C(CC)C(C)(C)C | 206.223 | 45.546 | -0.9791 | 4 | 2 | 23 | 86.71 | |
CCS(=O)(=O)C(C)(CC#N)OC=C | C=COC(C)(CC#N)S(=O)(=O)CC | false | CCCC(C)(CCC)C(C)(C)CC | 203.263 | 49.3778 | 1.21108 | 4 | 0 | 26 | 67.16 | |
C=C1OC2=C(CNS2(=O)=O)N2CC12 | C=C1OC2=C(CNS2(=O)=O)N2CC12 | true | CC1CC2C(CCC2(C)C)C2CC12 | C=C1OC2=C(CNS2(=O)=O)N2CC12 | 200.219 | 44.6675 | -0.6834 | 4 | 1 | 21 | 58.41 |
CC(CNC(N)=S)=C1CC2CC2C1 | CC(CNC(N)=S)=C1CC2CC2C1 | true | CC(C)CCC(C)C1CC2CC2C1 | C=C1CC2CC2C1 | 196.319 | 58.3191 | 1.566 | 1 | 2 | 29 | 38.05 |
OC1=C2NC(=N)C3CN3C2=C(O)S1 | N=C1Nc2c(O)sc(O)c2N2CC12 | false | CC1CC2C(C)CC(C)C2C2CC12 | N=C1Nc2cscc2N2CC12 | 197.219 | 50.132 | 0.75067 | 5 | 4 | 20 | 79.35 |
N=NC1=CNC2=C(SC(=O)N2)C=C1 | N=NC1=CNc2[nH]c(=O)sc2C=C1 | false | CCC1CCC2CC(C)CC2CC1 | O=c1[nH]c2c(s1)C=CC=CN2 | 194.219 | 50.8271 | 1.74747 | 5 | 3 | 19 | 81.1 |
CNC1CC2=C(C=C1)C(NO)=NS2 | CNC1C=Cc2c(NO)nsc2C1 | false | CCC1CCC2C(CC)CCC2C1 | C1=Cc2cnsc2CC1 | 197.263 | 53.1089 | 1.1015 | 5 | 3 | 24 | 57.18 |
CCC1=NSN=C1C(=O)C(C)C=C | C=CC(C)C(=O)c1nsnc1CC | false | CCC(C)C(C)C1CCCC1CC | c1cnsn1 | 196.275 | 52.9785 | 2.1053 | 4 | 0 | 25 | 42.85 |
CC(N)C1=C(CN(C)C=O)N=NS1 | CC(N)c1snnc1CN(C)C=O | false | CCC(C)CC1CCCC1C(C)C | c1csnn1 | 200.267 | 50.0424 | 0.146 | 5 | 1 | 25 | 72.11 |
CNC(=O)C1=CC(Cl)=C2SN=CN12 | CNC(=O)c1cc(Cl)c2sncn12 | false | CCC(C)C1CC(C)C2CCCC21 | c1cc2sncn2c1 | 215.665 | 51.4692 | 1.4088 | 4 | 1 | 19 | 46.4 |
NC(=S)NC1=CC2NCC1(N)C2O | NC(=S)NC1=CC2NCC1(N)C2O | true | CC(C)CC1CC2CCC1(C)C2C | C1=CC2CC1CN2 | 200.267 | 52.72 | -2.2527 | 4 | 5 | 25 | 96.33 |
CC1C2(C)COC(=C)S(=O)(=O)C12C | C=C1OCC2(C)C(C)C2(C)S1(=O)=O | false | CC1CCC2(C)C(C)C2(C)C1(C)C | C=C1OCC2CC2S1(=O)=O | 202.275 | 49.6878 | 1.3173 | 3 | 0 | 27 | 43.37 |
NC1=NN=C(S1)C1CNC(CO)C1 | Nc1nnc(C2CNC(CO)C2)s1 | false | CCC1CCC(C2CCC(C)C2)C1 | c1nnc(C2CCNC2)s1 | 200.267 | 50.5559 | -0.4419 | 6 | 3 | 25 | 84.06 |
CC1CCC(=O)NC2=C(O1)N=NS2 | CC1CCC(=O)Nc2snnc2O1 | false | CC1CCC(C)CC2CCCC2C1 | O=C1CCCOc2nnsc2N1 | 199.235 | 47.8627 | 1.0377 | 5 | 1 | 22 | 64.11 |
CCC(=O)N(O)CC1CN1C(N)=S | CCC(=O)N(O)CC1CN1C(N)=S | true | CCC(C)C(C)CC1CC1C(C)C | C1CN1 | 203.267 | 51.0699 | -0.458 | 3 | 2 | 26 | 69.57 |
OC12CNC(C1)C1(CNC1)S2(=O)=O | O=S1(=O)C2(O)CNC(C2)C12CNC2 | false | CC12CCC(C1)C1(CCC1)C2(C)C | O=S1(=O)C2CNC(C2)C12CNC2 | 204.251 | 45.878 | -2.1927 | 5 | 3 | 25 | 78.43 |
C(NC1=NN=NS1)C1OC=CC=C1 | C1=COC(CNc2nnns2)C=C1 | false | C1CCC(CCC2CCCC2)CC1 | C1=COC(CNc2nnns2)C=C1 | 196.235 | 49.3467 | 0.8137 | 6 | 1 | 21 | 59.93 |
CC1(C)CCN1C1=C(CO)C=NS1 | CC1(C)CCN1c1sncc1CO | false | CCC1CCCC1C1CCC1(C)C | c1cc(N2CCC2)sn1 | 198.291 | 54.0788 | 1.6241 | 4 | 1 | 27 | 36.36 |
CCCC12CC(C1)(C=C)S(=O)(=O)O2 | C=CC12CC(CCC)(C1)OS2(=O)=O | false | CCCC12CC(C)(C)C(CC)(C1)C2 | O=S1(=O)OC2CC1C2 | 202.275 | 49.8058 | 1.6039 | 3 | 0 | 27 | 43.37 |
CN(C)N1C=C(C=O)C(=C)NC1=S | C=C1NC(=S)N(N(C)C)C=C1C=O | false | CCC1CC(C(C)C)C(C)CC1C | C=C1C=CNC(=S)N1 | 197.263 | 54.5467 | 0.2496 | 3 | 1 | 24 | 35.58 |
CC(=O)C1(CC1C=C)ONC(N)=S | C=CC1CC1(ONC(N)=S)C(C)=O | false | CCC1CC1(CCC(C)C)C(C)C | C1CC1 | 200.263 | 52.7221 | 0.2849 | 3 | 2 | 25 | 64.35 |
CCN1C=NNCC(=C1)S(C)(=O)=O | CCN1C=NNCC(S(C)(=O)=O)=C1 | false | CCC1CCCCC(C(C)(C)C)C1 | C1=CNC=NNC1 | 203.267 | 51.8015 | -0.2592 | 5 | 1 | 26 | 61.77 |
CC1(C)OC(=C)C2=C1C(Cl)=C(N)S2 | C=C1OC(C)(C)c2c1sc(N)c2Cl | false | CC1CC2C(C)CC(C)(C)C2C1C | C=C1OCc2ccsc21 | 215.705 | 56.8864 | 3.2197 | 3 | 1 | 23 | 35.25 |
OCC(C#N)C(O)CC1=NN=CS1 | N#CC(CO)C(O)Cc1nncs1 | false | CCC(CC)C(C)CC1CCCC1 | c1nncs1 | 199.235 | 45.8086 | -0.42642 | 6 | 2 | 22 | 90.03 |
C1C2COC3=C(CC4=NSN=C34)C12 | C1C2=C(OCC3CC23)c2nsnc21 | false | C1CC2CC3C4CC4CCC3C2C1 | C1C2=C(OCC3CC23)c2nsnc21 | 192.243 | 48.082 | 1.4716 | 4 | 0 | 21 | 35.01 |
OC12CC1C1(CNS1(=O)=O)NCC2 | O=S1(=O)NCC12NCCC1(O)CC12 | false | CC12CCCC3(CCC3(C)C)C1C2 | O=S1(=O)NCC12NCCC1CC12 | 204.251 | 45.33 | -1.64 | 4 | 3 | 25 | 78.43 |
OC1=CC(CCN(C=C)C=O)=CS1 | C=CN(C=O)CCc1csc(O)c1 | false | CCC(CC)CCC1CCC(C)C1 | c1ccsc1 | 197.259 | 52.6548 | 1.5981 | 3 | 1 | 24 | 40.54 |
COC1=CC(=O)SN1C(=NO)C#C | C#CC(=NO)n1sc(=O)cc1OC | false | CCC(CC)C1CC(C)CC1CC | O=c1cc[nH]s1 | 198.203 | 48.5835 | 0.1874 | 6 | 1 | 19 | 63.82 |
COS(=O)(=O)N1CCC1C1CCC1 | COS(=O)(=O)N1CCC1C1CCC1 | true | CCC(C)(C)C1CCC1C1CCC1 | C1CC(C2CCN2)C1 | 205.279 | 48.3808 | 0.752 | 3 | 0 | 28 | 46.61 |
C1CC2(OCC3NC23)C2=C1C=NS2 | c1nsc2c1CCC21OCC2NC21 | false | C1CC2CCC3(CCC4CC43)C2C1 | c1nsc2c1CCC21OCC2NC21 | 194.259 | 48.7767 | 0.6552 | 4 | 1 | 23 | 44.06 |
CN(C)N1C=COC=CN(N)C1=S | CN(C)n1ccoccn(N)c1=S | false | CC(C)C1CCCCCC(C)C1C | S=c1[nH]ccocc[nH]1 | 200.267 | 53.3654 | 0.64789 | 6 | 1 | 25 | 52.26 |
O=C(C1CC=NO1)N1C=CSC1=O | O=C(C1CC=NO1)n1ccsc1=O | false | CC1CCCC1C(C)C1CCCC1 | O=C(C1CC=NO1)n1ccsc1=O | 198.203 | 47.1875 | 0.3247 | 6 | 0 | 19 | 60.66 |
NC1CC2=NC=CN2OS(=O)(=O)C1 | NC1Cc2nccn2OS(=O)(=O)C1 | false | CC1CC2CCCC2CC(C)(C)C1 | O=S1(=O)CCCc2nccn2O1 | 203.223 | 44.2732 | -1.4751 | 6 | 1 | 22 | 87.21 |
C=CC1C(C=C)N1S(=O)(=O)CC=O | C=CC1C(C=C)N1S(=O)(=O)CC=O | true | CCCC(C)(C)C1C(CC)C1CC | C1CN1 | 201.247 | 49.6598 | -0.0601 | 3 | 0 | 24 | 54.22 |
COCCC(CO)CCNC(N)=S | COCCC(CO)CCNC(N)=S | true | CCCCC(CC)CCCC(C)C | 206.311 | 56.4739 | -0.1453 | 3 | 3 | 31 | 67.51 | |
OC1=C(CC2=NN=COC2)C=CS1 | Oc1sccc1CC1=NN=COC1 | false | CC1CCCC1CC1CCCCC1 | C1=NN=C(Cc2ccsc2)CO1 | 196.231 | 51.5668 | 1.4107 | 5 | 1 | 21 | 54.18 |
CCCN(C(C)=N)C1=C(N)SC=C1 | CCCN(C(C)=N)c1ccsc1N | false | CCCC(C(C)C)C1CCCC1C | c1ccsc1 | 197.307 | 59.7691 | 2.54387 | 3 | 2 | 28 | 53.11 |
CCC1CCNC(=S)NC1C(O)=O | CCC1CCNC(=S)NC1C(=O)O | false | CCC1CCCC(C)CC1C(C)C | S=C1NCCCCN1 | 202.279 | 53.5582 | 0.3336 | 2 | 3 | 27 | 61.36 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.