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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NS(=O)(=O)OCC1CC(=O)C=NN1 | NS(=O)(=O)OCC1CC(=O)C=NN1 | true | CC1CCCC(CCC(C)(C)C)C1 | O=C1C=NNCC1 | 207.211 | 44.0989 | -1.8767 | 6 | 2 | 22 | 110.85 |
CC1OC(=C)C2=C1N=C1SC=CN21 | C=C1OC(C)c2nc3sccn3c21 | false | CC1CC(C)C2C1CC1CCCC12 | C=C1OCc2nc3sccn3c21 | 192.243 | 51.603 | 2.4577 | 4 | 0 | 21 | 26.53 |
CC1ONC2=C(SC=C12)C(=N)C#C | C#CC(=N)c1scc2c1NOC2C | false | CCC(C)C1CCC2C(C)CCC12 | c1scc2c1CON2 | 192.243 | 53.1034 | 2.16727 | 4 | 2 | 21 | 45.11 |
CNC(C=O)C(=C)S(=O)(=O)CC#C | C#CCS(=O)(=O)C(=C)C(C=O)NC | false | CCCC(C)(C)C(C)C(CC)CC | 201.247 | 50.6715 | -0.665 | 4 | 1 | 24 | 63.24 | |
CC1=C(Cl)C(=NCC2CN2)N(O)N1 | Cc1[nH]n(O)c(=NCC2CN2)c1Cl | false | CC1CC(C)C(CCC2CC2)C1C | c1cc(=NCC2CN2)[nH][nH]1 | 202.645 | 47.9349 | -0.11218 | 4 | 3 | 24 | 75.25 |
O=S(=O)(NOC1C=CC2NC12)C#N | N#CS(=O)(=O)NOC1C=CC2NC21 | false | CCC(C)(C)CCC1CCC2CC12 | C1=CC2NC2C1 | 201.207 | 42.3932 | -1.40272 | 5 | 2 | 20 | 101.13 |
CC1NC(=S)NC(CO)(C=C)C1N | C=CC1(CO)NC(=S)NC(C)C1N | false | CCC1(CC)CC(C)CC(C)C1C | S=C1NCCCN1 | 201.295 | 56.3206 | -0.903 | 3 | 4 | 28 | 70.31 |
CCN1C2CC2NC(=S)NC2CC12 | CCN1C2CC2NC(=S)NC2CC21 | false | CCC1C2CC2CC(C)CC2CC21 | S=C1NC2CC2NC2CC2N1 | 197.307 | 55.6354 | 0.0678 | 2 | 2 | 28 | 27.3 |
CC12OS(=O)(=O)CC1CC2CC#N | CC12OS(=O)(=O)CC1CC2CC#N | true | CCCC1CC2CC(C)(C)CC12C | O=S1(=O)CC2CCC2O1 | 201.247 | 45.1038 | 0.65488 | 4 | 0 | 24 | 67.16 |
CCNC1=C(Cl)C=C(OC=NN)S1 | CCNc1sc(OC=NN)cc1Cl | false | CCCCC1CC(C)C(CCC)C1 | c1ccsc1 | 219.697 | 56.8001 | 2.1141 | 5 | 2 | 23 | 59.64 |
CN=CN1NC(=S)N2CC2CC1C | CN=CN1NC(=S)N2CC2CC1C | true | CCCC1CC(C)C2CC2CC1C | S=C1NNCCC2CN12 | 198.295 | 56.5617 | 0.2124 | 2 | 1 | 27 | 30.64 |
CC(C=C)C=COCONC(N)=S | C=CC(C)C=COCONC(N)=S | false | CCC(C)CCCCCCC(C)C | 202.279 | 55.4591 | 1.0611 | 3 | 2 | 27 | 56.51 | |
CC1C(CC=O)OCS(=O)(=O)C1O | CC1C(CC=O)OCS(=O)(=O)C1O | true | CCCC1CCC(C)(C)C(C)C1C | O=S1(=O)CCCOC1 | 208.235 | 44.5116 | -0.699 | 5 | 1 | 25 | 80.67 |
CC(C)CC1=C(CO)SC(=O)N1O | CC(C)Cc1c(CO)sc(=O)n1O | false | CCC1CC(C)C(C)C1CC(C)C | O=c1[nH]ccs1 | 203.263 | 50.2283 | 0.8379 | 5 | 2 | 26 | 62.46 |
CN1CS(=O)(=O)C2C(C=C)C2C1=N | C=CC1C2C(=N)N(C)CS(=O)(=O)C12 | false | CCC1C2C(C)C(C)CC(C)(C)C12 | N=C1NCS(=O)(=O)C2CC12 | 200.263 | 50.2415 | 0.08197 | 3 | 1 | 25 | 61.23 |
CC1(O)CC1C(=O)C1=CC(Cl)=CN1 | CC1(O)CC1C(=O)c1cc(Cl)c[nH]1 | false | CC1CCC(C(C)C2CC2(C)C)C1 | O=C(c1ccc[nH]1)C1CC1 | 199.637 | 48.864 | 1.6217 | 2 | 2 | 23 | 53.09 |
CC1=CSN=C1C1=CC(=O)OCC1 | Cc1csnc1C1=CC(=O)OCC1 | false | CC1CCCC(C2CCCC2C)C1 | O=C1C=C(c2ccsn2)CCO1 | 195.243 | 50.404 | 1.78182 | 4 | 0 | 22 | 39.19 |
CCC1NC(=S)NC2CC12CC=O | CCC1NC(=S)NC2CC12CC=O | true | CCCC12CC1CC(C)CC2CC | S=C1NCC2CC2N1 | 198.291 | 54.4674 | 0.5904 | 2 | 2 | 27 | 41.13 |
O=C1C2CC1C=CC1=CC=C(C2)S1 | O=C1C2C=Cc3ccc(s3)CC1C2 | false | CC1C2CCC3CCC(C3)CC1C2 | O=C1C2C=Cc3ccc(s3)CC1C2 | 190.267 | 53.661 | 2.5226 | 2 | 0 | 23 | 17.07 |
NN(C=N)S(=O)(=O)C1NC1CC=C | C=CCC1NC1S(=O)(=O)N(N)C=N | false | CCCC1CC1C(C)(C)C(C)CC | C1CN1 | 204.255 | 49.2556 | -1.02703 | 5 | 3 | 25 | 109.19 |
CON1N(C)C(=O)C(Cl)=CC1=NC | CN=c1cc(Cl)c(=O)n(C)n1OC | false | CCC1CC(C)C(C)C(C)C1CC | N=c1ccc(=O)[nH][nH]1 | 203.629 | 48.674 | -0.5709 | 5 | 0 | 23 | 48.52 |
CC(CN)(OC=C)C1=CSC(N)=N1 | C=COC(C)(CN)c1csc(N)n1 | false | CCCC(C)(CC)C1CCC(C)C1 | c1cscn1 | 199.279 | 54.2148 | 1.0593 | 5 | 2 | 26 | 74.16 |
NC(COCS(O)(=O)=O)CN1CC1 | NC(COCS(=O)(=O)O)CN1CC1 | false | CC(CCCC(C)(C)C)CC1CC1 | C1CN1 | 210.255 | 46.783 | -1.5088 | 5 | 2 | 27 | 92.63 |
C1C2N1CCC=C2OC1=CSN=C1 | C1=C(Oc2cnsc2)C2CN2CC1 | false | C1CCC(CC2CCCC3CC23)C1 | C1=C(Oc2cnsc2)C2CN2CC1 | 194.259 | 50.803 | 1.4937 | 4 | 0 | 23 | 25.13 |
CC1OC2=C(C(=O)NS2)C(=C)C1=O | C=C1C(=O)C(C)Oc2s[nH]c(=O)c21 | false | CC1CC2CCC(C)C2C(C)C1C | C=C1C(=O)COc2s[nH]c(=O)c21 | 197.215 | 49.0707 | 0.7996 | 4 | 1 | 20 | 59.16 |
CC1C2N(C=O)C(=S)NC=CC12N | CC1C2N(C=O)C(=S)NC=CC12N | true | CCC1C(C)CCCC2(C)C(C)C12 | S=C1NC=CC2CC2N1 | 197.263 | 52.6471 | -0.4376 | 3 | 2 | 24 | 58.36 |
CN1C=C(CC=C)C(Cl)=C1NC=O | C=CCc1cn(C)c(NC=O)c1Cl | false | CCCC1CC(C)C(CCC)C1C | c1cc[nH]c1 | 198.653 | 54.0107 | 1.9753 | 2 | 1 | 24 | 34.03 |
O=C1OC2=C(C1=O)C1=CNSC1=N2 | O=C1Oc2nc3s[nH]cc-3c2C1=O | false | CC1CC2CC3CCCC3C2C1C | O=C1Oc2nc3s[nH]cc-3c2C1=O | 194.171 | 43.0522 | 0.6777 | 5 | 1 | 15 | 72.05 |
N=CNN=CC1=CC=C(CC#N)S1 | N#CCc1ccc(C=NNC=N)s1 | false | CCCCCC1CCC(CCC)C1 | c1ccsc1 | 192.247 | 53.1494 | 1.34475 | 4 | 2 | 21 | 72.03 |
NC(=S)NC1C2CC2CC2(N)CC12 | NC(=S)NC1C2CC2CC2(N)CC12 | true | CC(C)CC1C2CC2CC2(C)CC12 | C1C2CC3CC3CC12 | 197.307 | 54.9485 | -0.0546 | 2 | 3 | 28 | 64.07 |
CNC1=C(OC=O)S(=O)(=O)N(C)C1 | CNC1=C(OC=O)S(=O)(=O)N(C)C1 | true | CCCC1C(CC)CC(C)C1(C)C | O=S1(=O)C=CCN1 | 206.223 | 44.7845 | -1.1769 | 5 | 1 | 23 | 75.71 |
NNC(=N)CC1=C(NC(=O)S1)C=C | C=Cc1[nH]c(=O)sc1CC(=N)NN | false | CCC(C)CC1CC(C)CC1CC | O=c1[nH]ccs1 | 198.251 | 53.7845 | 0.06247 | 4 | 4 | 23 | 94.76 |
NC(=S)NC1=NN=CC=COCC1 | NC(=S)NC1=NN=CC=COCC1 | true | CC(C)CC1CCCCCCCC1 | C1=COCCC=NN=C1 | 198.251 | 55.5571 | 0.1379 | 4 | 2 | 23 | 72 |
CN1C(C)=C(CN)CNCS1(=O)=O | CC1=C(CN)CNCS(=O)(=O)N1C | false | CCC1CCCC(C)(C)C(C)C1C | O=S1(=O)CNCC=CN1 | 205.283 | 51.3069 | -0.9586 | 4 | 2 | 28 | 75.43 |
O=CC=CN1C=C2OC(=O)SC2=C1 | O=CC=Cn1cc2oc(=O)sc2c1 | false | CCCCC1CC2CC(C)CC2C1 | O=c1oc2c[nH]cc2s1 | 195.199 | 49.745 | 1.3256 | 5 | 0 | 18 | 52.21 |
CON1C2=C(SN=C2)C(=C)CC1=O | C=C1CC(=O)N(OC)c2cnsc21 | false | CCC1C(C)CC(C)C2CCCC12 | C=C1CC(=O)Nc2cnsc21 | 196.231 | 50.26 | 1.4544 | 4 | 0 | 21 | 42.43 |
COC1=CSC(=C1)C1=C(C)CNC1 | COc1csc(C2=C(C)CNC2)c1 | false | CCC1CCC(C2CCCC2C)C1 | C1=C(c2cccs2)CNC1 | 195.287 | 56.3347 | 2.1334 | 3 | 1 | 26 | 21.26 |
C=COC1(CCS(=O)(=O)CC1)C#C | C#CC1(OC=C)CCS(=O)(=O)CC1 | false | CCCC1(CC)CCC(C)(C)CC1 | O=S1(=O)CCCCC1 | 200.259 | 50.7338 | 0.7271 | 3 | 0 | 25 | 43.37 |
CC(C1(CC1)OC=O)S(=O)(=O)NN | CC(C1(OC=O)CC1)S(=O)(=O)NN | false | CCCC1(C(C)C(C)(C)CC)CC1 | C1CC1 | 208.239 | 44.8189 | -1.1264 | 5 | 2 | 25 | 98.49 |
OC1C2CC=C(C12)C1=C(O)N=NS1 | Oc1nnsc1C1=CCC2C(O)C12 | false | CC1CCCC1C1CCC2C(C)C21 | C1=C(c2cnns2)C2CC2C1 | 196.231 | 47.1546 | 0.6377 | 5 | 2 | 21 | 66.24 |
C=C1OC=NN2N=C3SC=CC3=C12 | C=C1OC=Nn2nc3sccc3c21 | false | CC1CCCC2CC3CCCC3C12 | C=C1OC=Nn2nc3sccc3c21 | 191.215 | 51.619 | 1.8901 | 5 | 0 | 18 | 39.41 |
CC1C(C2CC1(O)C2O)S(O)(=O)=O | CC1C(S(=O)(=O)O)C2CC1(O)C2O | false | CC1C2CC1(C)C(C)C2C(C)(C)C | C1CC2CC1C2 | 208.235 | 43.5642 | -0.9956 | 4 | 3 | 25 | 94.83 |
N=C1NNC(=S)NC2CC(C2)C#C1 | N=C1C#CC2CC(C2)NC(=S)NN1 | false | CC1CCC(C)CC2CC(CC1)C2 | N=C1C#CC2CC(C2)NC(=S)NN1 | 194.263 | 54.0198 | -0.27203 | 2 | 4 | 23 | 59.94 |
O1C2C1C1C=COC2C2=C1N=CS2 | C1=CC2c3ncsc3C(O1)C1OC21 | false | C1CC2C(C1)C1CCCC2C2CC12 | C1=CC2c3ncsc3C(O1)C1OC21 | 193.227 | 46.482 | 1.5927 | 4 | 0 | 20 | 34.65 |
CC12CN1N(CC2C=NO)C(N)=S | CC12CN1N(C(N)=S)CC2C=NO | false | CCCC1CC(C(C)C)C2CC12C | C1CC2CN2N1 | 200.267 | 52.3709 | -0.3889 | 4 | 2 | 25 | 64.86 |
NCC1(CCCC1)N1C=NSC1=N | N=c1sncn1C1(CN)CCCC1 | false | CCC1(C2CCCC2C)CCCC1 | N=c1sncn1C1CCCC1 | 198.295 | 51.4551 | 0.65207 | 5 | 2 | 27 | 67.69 |
CC1(CO1)C(=C)N1SC(=O)NC1=N | C=C(n1sc(=O)[nH]c1=N)C1(C)CO1 | false | CC1CC(C)C(C(C)C2(C)CC2)C1 | C=C(C1CO1)n1sc(=O)[nH]c1=N | 199.235 | 48.4714 | -0.02303 | 5 | 2 | 22 | 74.17 |
CC(C1CNC1=O)C1=NC=C(N)S1 | CC(c1ncc(N)s1)C1CNC1=O | false | CC1CCC(C(C)C2CCC2C)C1 | O=C1NCC1Cc1nccs1 | 197.263 | 51.4411 | 0.5748 | 4 | 2 | 24 | 68.01 |
NC1CC1NC1=NSC2=C1SN=C2 | NC1CC1Nc1nsc2cnsc12 | false | CC1CC1CC1CCC2CCCC21 | c1nsc2c(NC3CC3)nsc12 | 212.303 | 55.2951 | 1.2643 | 6 | 2 | 21 | 63.83 |
CNCC(C)NC1=C(Cl)C(=O)NN1 | CNCC(C)Nc1[nH][nH]c(=O)c1Cl | false | CCCC(C)CC1CCC(C)C1C | O=c1cc[nH][nH]1 | 204.661 | 53.4348 | 0.3762 | 3 | 4 | 26 | 72.71 |
O=C1NC(=S)N(NCC#N)C2CC12 | N#CCNN1C(=S)NC(=O)C2CC21 | false | CCCCC1C(C)CC(C)C2CC12 | O=C1NC(=S)NC2CC12 | 196.235 | 48.0904 | -0.88022 | 4 | 2 | 21 | 68.16 |
CC1=NC(=NO1)C1=NC(C)=C(C)S1 | Cc1nc(-c2nc(C)c(C)s2)no1 | false | CC1CCC(C2CC(C)C(C)C2)C1 | c1csc(-c2ncon2)n1 | 195.247 | 49.617 | 2.11836 | 5 | 0 | 22 | 51.81 |
NC1=C2C(CC1)NS(=O)(=O)CC2=O | NC1=C2C(=O)CS(=O)(=O)NC2CC1 | false | CC1CCC2CC(C)(C)CC(C)C12 | O=C1CS(=O)(=O)NC2CCC=C12 | 202.235 | 46.1649 | -1.1363 | 4 | 2 | 23 | 89.26 |
OS(=O)(=O)C1CC#CC=CCC#C1 | O=S(=O)(O)C1C#CCC=CC#CC1 | false | CC(C)(C)C1CCCCCCCC1 | C1#CCCC#CCC=C1 | 196.227 | 49.2626 | 0.5996 | 2 | 1 | 21 | 54.37 |
O=CC1=CC2=C(CNNC=NC2)S1 | O=Cc1cc2c(s1)CNNC=NC2 | false | CCC1CC2CCCCCCC2C1 | C1=NCc2ccsc2CNN1 | 195.247 | 51.8779 | 0.6967 | 5 | 2 | 22 | 53.49 |
ClC1=C(OC=CC1=O)C1=NCCN1 | O=c1ccoc(C2=NCCN2)c1Cl | false | CC1CCCC(C2CCCC2)C1C | O=c1ccoc(C2=NCCN2)c1 | 198.609 | 49.3947 | 0.643 | 4 | 1 | 20 | 54.6 |
NCC1=CC=COC(NC(N)=S)=C1 | NCC1=CC=COC(NC(N)=S)=C1 | true | CCC1CCCCC(CC(C)C)C1 | C1=CC=COC=C1 | 197.263 | 55.3665 | 0.09 | 3 | 3 | 24 | 73.3 |
O=S1(=O)CC23OC1C(O2)=COC=C3 | O=S1(=O)CC23C=COC=C(O2)C1O3 | false | CC1(C)CC23CCCCC(C2)C1C3 | O=S1(=O)CC23C=COC=C(O2)C1O3 | 202.187 | 40.7838 | -0.1307 | 5 | 0 | 19 | 61.83 |
CCN1C2C(=N)N(O)C=C2NC1=S | CCN1C(=S)NC2=CN(O)C(=N)C21 | false | CCC1C(C)CC2CC(C)C(C)C21 | N=C1NC=C2NC(=S)NC12 | 198.251 | 51.3369 | 0.08847 | 3 | 3 | 23 | 62.59 |
CC1=C(CCC1=O)C1NCS1(=O)=O | CC1=C(C2NCS2(=O)=O)CCC1=O | false | CC1CCC(C2CCC2(C)C)C1C | O=C1C=C(C2NCS2(=O)=O)CC1 | 201.247 | 47.6515 | -0.0326 | 4 | 1 | 24 | 63.24 |
NC1=NSN=C1CC(N)(CO)C#C | C#CC(N)(CO)Cc1nsnc1N | false | CCC(C)(CC)CC1CCCC1C | c1cnsn1 | 198.251 | 50.8626 | -1.0142 | 6 | 3 | 23 | 98.05 |
N=C1NC2CCC3=C(SC=C3)C2N1 | N=C1NC2CCc3ccsc3C2N1 | false | CC1CC2CCC3CCCC3C2C1 | N=C1NC2CCc3ccsc3C2N1 | 193.275 | 53.1671 | 1.23157 | 2 | 3 | 24 | 47.91 |
CNN=CN1OS(=O)(=O)OCC=C1 | CNN=CN1C=CCOS(=O)(=O)O1 | false | CCCCC1CCCCC(C)(C)C1 | O=S1(=O)OCC=CNO1 | 207.211 | 44.4875 | -0.8286 | 6 | 1 | 22 | 80.23 |
CN1CC(=C)CCN(C=N)S1(=O)=O | C=C1CCN(C=N)S(=O)(=O)N(C)C1 | false | CCC1CCC(C)CC(C)C1(C)C | C=C1CCNS(=O)(=O)NC1 | 203.267 | 50.7965 | 0.03197 | 3 | 1 | 26 | 64.47 |
CS(=O)(=O)OC1=CC2CC2C(=C)C1 | C=C1CC(OS(C)(=O)=O)=CC2CC12 | false | CC1CC(CC(C)(C)C)CC2CC12 | C=C1CC=CC2CC12 | 200.259 | 49.3658 | 1.4425 | 3 | 0 | 25 | 43.37 |
CC1C2C3OC3S(=O)(=O)NC(=N)N12 | CC1C2C3OC3S(=O)(=O)NC(=N)N12 | true | CC1CC(C)(C)C2CC2C2C(C)C12 | N=C1NS(=O)(=O)C2OC2C2CN12 | 203.223 | 43.5322 | -1.34823 | 4 | 2 | 22 | 85.56 |
O=S1(=O)CC(C1)(C1CN1)C1COC1 | O=S1(=O)CC(C2COC2)(C2CN2)C1 | false | CC1(C)CC(C2CCC2)(C2CC2)C1 | O=S1(=O)CC(C2COC2)(C2CN2)C1 | 203.263 | 47.1865 | -0.9806 | 4 | 1 | 26 | 65.31 |
CC1=C(CCC#C)C(Cl)=CN1N=C | C#CCCc1c(Cl)cn(N=C)c1C | false | CCCCC1C(C)CC(CC)C1C | c1cc[nH]c1 | 194.665 | 56.28 | 2.47942 | 2 | 0 | 24 | 17.29 |
CC1(NC(C#N)C(=C)S1(=O)=O)C#C | C#CC1(C)NC(C#N)C(=C)S1(=O)=O | false | CCC1CC(C)(CC)C(C)(C)C1C | C=C1CNCS1(=O)=O | 196.231 | 47.8345 | -0.24032 | 4 | 1 | 21 | 69.96 |
COC12CC3C(ON=C1)C3S2(=O)=O | COC12C=NOC3C(C1)C3S2(=O)=O | false | CCC12CCCC3C(C1)C3C2(C)C | O=S1(=O)C2C=NOC3C(C2)C31 | 203.219 | 43.9198 | -0.4694 | 5 | 0 | 22 | 64.96 |
ClC1=CN=CC2=C1C(OC2)C1CN1 | Clc1cncc2c1C(C1CN1)OC2 | false | CC1CCCC2CCC(C3CC3)C12 | c1cc2c(cn1)COC2C1CN1 | 196.637 | 48.5677 | 1.2781 | 3 | 1 | 22 | 44.06 |
C1CC2(CC3NC2C13)C1=NC=CS1 | c1csc(C23CCC4C(C2)NC43)n1 | false | C1CCC(C23CCC4C(CC42)C3)C1 | c1csc(C23CCC4C(C2)NC43)n1 | 192.287 | 51.8447 | 1.535 | 3 | 1 | 25 | 24.92 |
OC1C2CCOC2C(=C)NS1(=O)=O | C=C1NS(=O)(=O)C(O)C2CCOC12 | false | CC1CC(C)(C)C(C)C2CCCC12 | C=C1NS(=O)(=O)CC2CCOC12 | 205.235 | 45.0493 | -0.8434 | 4 | 2 | 24 | 75.63 |
NC12CC(CNC(=S)NC1)C1OC21 | NC12CNC(=S)NCC(C1)C1OC12 | false | CC1CCC2CC(C)(CC1)C1CC21 | S=C1NCC2CC(CN1)C1OC21 | 199.279 | 52.2898 | -1.0511 | 3 | 3 | 26 | 62.61 |
C=CN1NC=CC(=N)N(C=O)C1=S | C=CN1NC=CC(=N)N(C=O)C1=S | true | CCC1CCCC(C)C(CC)C1C | N=C1C=CNNC(=S)N1 | 196.235 | 52.5394 | 0.18437 | 4 | 2 | 21 | 59.43 |
C=C1CC(=O)C2=C(CC#N)SC=C12 | C=C1CC(=O)c2c1csc2CC#N | false | CCCC1CCC2C(C)CC(C)C12 | C=C1CC(=O)c2cscc21 | 189.239 | 51.6175 | 2.41378 | 3 | 0 | 20 | 40.86 |
NC1CNC2=C(C=CC1=C)N=NS2 | C=C1C=Cc2nnsc2NCC1N | false | CC1CCC2CCCC2CCC1C | C=C1C=Cc2nnsc2NCC1 | 194.263 | 54.5481 | 0.8603 | 5 | 2 | 23 | 63.83 |
COC=C1C2C(N)C2N(O)S1(=O)=O | COC=C1C2C(N)C2N(O)S1(=O)=O | true | CCCC1C2C(C)C2C(C)C1(C)C | C=C1C2CC2NS1(=O)=O | 206.223 | 42.8907 | -1.1655 | 5 | 2 | 23 | 92.86 |
CN=C(C(O)C1=CC=CS1)N(C)N | CN=C(C(O)c1cccs1)N(C)N | false | CCC(C(C)C)C(C)C1CCCC1 | c1ccsc1 | 199.279 | 54.5882 | 0.6153 | 4 | 2 | 26 | 61.85 |
CC(C)=NOCCC1=CC(Cl)=CN1 | CC(C)=NOCCc1cc(Cl)c[nH]1 | false | CC(C)CCCCC1CCC(C)C1 | c1cc[nH]c1 | 200.669 | 54.2417 | 2.623 | 2 | 1 | 26 | 37.38 |
CN1C2CC(O)C1C(=C)NS2(=O)=O | C=C1NS(=O)(=O)C2CC(O)C1N2C | false | CC1CC2C(C)C1C(C)CC2(C)C | C=C1NS(=O)(=O)C2CCC1N2 | 204.251 | 47.1583 | -1.1758 | 4 | 2 | 25 | 69.64 |
O=CC1=NC=C(CC2(CO2)C#N)S1 | N#CC1(Cc2cnc(C=O)s2)CO1 | false | CCC1CCC(CC2(CC)CC2)C1 | c1ncc(CC2CO2)s1 | 194.215 | 45.5015 | 0.79068 | 5 | 0 | 19 | 66.28 |
ClC1=C(OC=C1C1OCCO1)C#C | C#Cc1occ(C2OCCO2)c1Cl | false | CCC1CCC(C2CCCC2)C1C | c1cc(C2OCCO2)co1 | 198.605 | 46.298 | 1.9597 | 3 | 0 | 20 | 31.6 |
CC1(CONS(=O)(=O)N1)C=CC=C | C=CC=CC1(C)CONS(=O)(=O)N1 | false | CCCCC1(C)CCCC(C)(C)C1 | O=S1(=O)NCCON1 | 204.251 | 48.8852 | -0.1435 | 3 | 2 | 25 | 67.43 |
CON(C=O)C=CC1=NSC(C)=N1 | CON(C=O)C=Cc1nsc(C)n1 | false | CCC(CC)CCC1CCC(C)C1 | c1ncsn1 | 199.235 | 48.592 | 0.83702 | 5 | 0 | 22 | 55.32 |
NC1=C(CO)C=C(NC(=O)C#N)S1 | N#CC(=O)Nc1cc(CO)c(N)s1 | false | CCC(C)CC1CC(C)C(CC)C1 | c1ccsc1 | 197.219 | 48.8969 | 0.28468 | 5 | 3 | 20 | 99.14 |
CN=C1NS(=O)(=O)CC(C)(N)C1O | CN=C1NS(=O)(=O)CC(C)(N)C1O | true | CCC1CC(C)(C)CC(C)(C)C1C | N=C1CCCS(=O)(=O)N1 | 207.255 | 48.8807 | -1.974 | 5 | 3 | 26 | 104.78 |
CN=C(NC=O)OC(C)S(C)(=O)=O | CN=C(NC=O)OC(C)S(C)(=O)=O | true | CCCC(CC)CC(C)C(C)(C)C | 208.239 | 47.9495 | -0.8746 | 5 | 1 | 25 | 84.83 | |
CCC1=NC(=NS1)C(CC=O)OC | CCc1nc(C(CC=O)OC)ns1 | false | CCCC(CC)C1CCC(CC)C1 | c1ncsn1 | 200.263 | 49.718 | 1.377 | 5 | 0 | 25 | 52.08 |
NC1C#CC(O)C=CC2=NN=C1S2 | NC1C#CC(O)C=Cc2nnc1s2 | false | CC1CCC2CCC(C2)C(C)CC1 | C1#CCc2nnc(s2)C=CC1 | 193.231 | 49.6542 | -0.071 | 5 | 2 | 20 | 72.03 |
CCN1C=C(Cl)C2=C1CN(N2)C=O | CCn1cc(Cl)c2c1CN(C=O)N2 | false | CCC1CC2C(C)CC(CC)C2C1 | c1cc2c([nH]1)CNN2 | 199.641 | 50.3457 | 1.4603 | 3 | 1 | 23 | 37.27 |
CC1C(C=CS(=O)(=O)C1=C)C(N)=O | C=C1C(C)C(C(N)=O)C=CS1(=O)=O | false | CC(C)C1CCC(C)(C)C(C)C1C | C=C1CCC=CS1(=O)=O | 201.247 | 49.0482 | 0.1798 | 3 | 1 | 24 | 77.23 |
CNC(=N)NOCC1=CC(C)=CS1 | CNC(=N)NOCc1cc(C)cs1 | false | CCC(C)CCCC1CCC(C)C1 | c1ccsc1 | 199.279 | 53.7671 | 1.23189 | 3 | 3 | 26 | 57.14 |
CC1C2N1NC(=S)N1CC=CC=C21 | CC1C2C3=CC=CCN3C(=S)NN12 | false | CC1CC2C(C)C2C2CCCCC12 | S=C1NN2CC2C2=CC=CCN12 | 193.275 | 54.7517 | 0.6179 | 2 | 1 | 24 | 18.28 |
OC1=C2C(CNN2C(=O)S1)OC=C | C=COC1CNn2c1c(O)sc2=O | false | CCCC1CCC2C(C)CC(C)C12 | O=c1scc2n1NCC2 | 200.219 | 48.4945 | 0.3737 | 6 | 2 | 21 | 63.49 |
CCON(CC)C(=N)C1=CC=NS1 | CCON(CC)C(=N)c1ccns1 | false | CCCC(CC)C(C)C1CCCC1 | c1cnsc1 | 199.279 | 52.9487 | 1.74187 | 4 | 1 | 26 | 49.21 |
CNS(=O)(=O)CC1OC2(C)CC1C2 | CNS(=O)(=O)CC1OC2(C)CC1C2 | true | CCC(C)(C)CC1CC2(C)CC1C2 | C1OC2CC1C2 | 205.279 | 48.8485 | 0.1031 | 3 | 1 | 28 | 55.4 |
ON1CC2=CC3COC3C2NC1=S | ON1CC2=CC3COC3C2NC1=S | true | CC1CC2CC3CCC3C2CC1C | S=C1NCC2=CC3COC3C2N1 | 198.247 | 49.3272 | -0.1107 | 3 | 2 | 23 | 44.73 |
CC(C(=O)CC1(C)CC1)S(N)(=O)=O | CC(C(=O)CC1(C)CC1)S(N)(=O)=O | true | CC(CC1(C)CC1)C(C)C(C)(C)C | C1CC1 | 205.279 | 49.5342 | 0.4227 | 3 | 1 | 28 | 77.23 |
CCC1=C(O)SC(=N1)C#CCOC | CCc1nc(C#CCOC)sc1O | false | CCCCCC1CC(C)C(CC)C1 | c1cscn1 | 197.259 | 51.9108 | 1.409 | 4 | 1 | 24 | 42.35 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.