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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCNS(=O)(=O)CNN=C | C=NNCS(=O)(=O)NCC | false | CCCCC(C)(C)CCC | 165.218 | 40.1482 | -0.9116 | 4 | 2 | 21 | 70.56 | |
CC(=CS(O)(=O)=O)C1CC1 | CC(=CS(=O)(=O)O)C1CC1 | false | CC(CC(C)(C)C)C1CC1 | C1CC1 | 162.21 | 38.0296 | 1.188 | 2 | 1 | 20 | 54.37 |
COC=C(C)S(=O)(=O)C=C | C=CS(=O)(=O)C(C)=COC | false | CCCC(C)C(C)(C)CC | 162.21 | 39.8828 | 1.0524 | 3 | 0 | 20 | 43.37 | |
CC1CNC1CS(O)(=O)=O | CC1CNC1CS(=O)(=O)O | false | CC1CCC1CC(C)(C)C | C1CNC1 | 165.214 | 37.3703 | -0.5179 | 3 | 2 | 21 | 66.4 |
CCC(O)C1=C(Cl)C=NS1 | CCC(O)c1sncc1Cl | false | CCC(C)C1CCCC1C | c1cnsc1 | 177.656 | 42.3748 | 2.2399 | 3 | 1 | 18 | 33.12 |
CCOCC1=C(Cl)C=NN1 | CCOCc1[nH]ncc1Cl | false | CCCCC1CCCC1C | c1cn[nH]c1 | 160.604 | 38.9277 | 1.5996 | 2 | 1 | 19 | 37.91 |
CC1CCN1C1=CN=CS1 | CC1CCN1c1cncs1 | false | CC1CCC1C1CCCC1 | c1ncc(N2CCC2)s1 | 154.238 | 43.539 | 1.7417 | 3 | 0 | 20 | 16.13 |
CC1C(N)C1(C)S(O)(=O)=O | CC1C(N)C1(C)S(=O)(=O)O | false | CC1C(C)C1(C)C(C)(C)C | C1CC1 | 165.214 | 37.093 | -0.3901 | 3 | 2 | 21 | 80.39 |
CC1=NNC(C2CO2)=C1Cl | Cc1n[nH]c(C2CO2)c1Cl | false | CC1CCC(C2CC2)C1C | c1cc(C2CO2)[nH]n1 | 158.588 | 37.0277 | 1.44282 | 2 | 1 | 17 | 41.21 |
CN(C=C)C(=S)NCC=O | C=CN(C)C(=S)NCC=O | false | CCCCC(C)C(C)CC | 158.226 | 44.6247 | 0.1351 | 2 | 1 | 20 | 32.34 | |
C=CC1=CNC(=S)NC=C1 | C=CC1=CNC(=S)NC=C1 | true | CCC1CCCC(C)CC1 | S=C1NC=CC=CN1 | 152.222 | 46.2894 | 1.0477 | 1 | 2 | 18 | 24.06 |
NC1C=CC2=C1NC=C2Cl | NC1C=Cc2c(Cl)c[nH]c21 | false | CC1CCC2C(C)CCC12 | C1=Cc2cc[nH]c2C1 | 154.6 | 41.7651 | 1.6947 | 1 | 2 | 17 | 41.81 |
NC1=C(SN=C1NO)C=C | C=Cc1snc(NO)c1N | false | CCC1CCC(CC)C1C | c1cnsc1 | 157.198 | 42.0266 | 1.1694 | 5 | 3 | 17 | 71.17 |
CC(CN)=CC1=CSC=C1 | CC(=Cc1ccsc1)CN | false | CCC(C)CC1CCCC1 | c1ccsc1 | 153.25 | 47.0244 | 2.1101 | 2 | 1 | 21 | 26.02 |
CC(=C)C1=C(O)C(C)=CS1 | C=C(C)c1scc(C)c1O | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 154.234 | 45.4288 | 2.79522 | 2 | 1 | 20 | 20.23 |
NC1=C(C(Cl)=CN1)[N+]([O-])=O | Nc1[nH]cc(Cl)c1[N+](=O)[O-] | false | CC(C)C1C(C)CCC1C | c1cc[nH]c1 | 161.548 | 36.8695 | 1.1585 | 3 | 2 | 14 | 84.95 |
CC1C(C=C)C1S(N)(=O)=O | C=CC1C(C)C1S(N)(=O)=O | false | CCC1C(C)C1C(C)(C)C | C1CC1 | 161.226 | 39.7462 | 0.0954 | 2 | 1 | 21 | 60.16 |
COC1=NSC(C=CC)=C1 | CC=Cc1cc(OC)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 155.222 | 43.374 | 2.1848 | 3 | 0 | 19 | 22.12 |
CN(C)CS(=O)(=O)NN=C | C=NNS(=O)(=O)CN(C)C | false | CCCC(C)(C)CC(C)C | 165.218 | 40.1585 | -0.9595 | 4 | 1 | 21 | 61.77 | |
CCN(CC)C1=CN=NS1 | CCN(CC)c1cnns1 | false | CCC(CC)C1CCCC1 | c1csnn1 | 157.242 | 43.47 | 1.3843 | 4 | 0 | 21 | 29.02 |
CCNCC1=CSC(=O)N1 | CCNCc1csc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 158.226 | 42.3204 | 0.5459 | 3 | 2 | 20 | 44.89 |
CC1C2=CC=NN2S1(=O)=O | CC1c2ccnn2S1(=O)=O | false | CC1C2CCCC2C1(C)C | O=S1(=O)Cc2ccnn21 | 158.182 | 34.9598 | 0.1356 | 4 | 0 | 16 | 51.96 |
CN=C(C)NC1=NSC=C1 | CN=C(C)Nc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 155.226 | 44.7697 | 1.6032 | 3 | 1 | 19 | 37.28 |
CC(CO)C(=C)S(O)(=O)=O | C=C(C(C)CO)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 166.198 | 36.9384 | 0.0163 | 3 | 2 | 20 | 74.6 | |
CC1=CSC(C(N)=O)=C1O | Cc1csc(C(N)=O)c1O | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 157.194 | 39.2387 | 0.86102 | 3 | 2 | 17 | 63.32 |
NN1C=C(Cl)C(=O)N1C=C | C=Cn1c(=O)c(Cl)cn1N | false | CCC1C(C)CC(C)C1C | O=c1cc[nH][nH]1 | 159.576 | 40.2394 | 0.1175 | 4 | 1 | 16 | 52.95 |
OC1CNC2=C(C1)SC=C2 | OC1CNc2ccsc2C1 | false | CC1CCC2CCCC2C1 | c1cc2c(s1)CCCN2 | 155.222 | 42.5195 | 1.077 | 3 | 2 | 19 | 32.26 |
COC1=CCN(C1)C(N)=S | COC1=CCN(C(N)=S)C1 | false | CCC1CCC(C(C)C)C1 | C1=CCNC1 | 158.226 | 43.4504 | 0.0759 | 2 | 1 | 20 | 38.49 |
CC1(O)CNC(=S)NN=C1 | CC1(O)C=NNC(=S)NC1 | false | CC1CCCC(C)(C)CC1 | S=C1NCCC=NN1 | 159.214 | 42.8522 | -0.7991 | 3 | 3 | 19 | 56.65 |
NC1=C2SC=C(O)C2=CS1 | Nc1scc2c(O)csc12 | false | CC1CCC2C(C)CCC12 | c1cc2cscc2s1 | 171.246 | 45.7792 | 2.2506 | 4 | 2 | 15 | 46.25 |
CC(N)C1=CSC(=N1)C#C | C#Cc1nc(C(C)N)cs1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 152.222 | 42.6514 | 1.1441 | 3 | 1 | 18 | 38.91 |
CCC1CC1NC(=S)NN | CCC1CC1NC(=S)NN | true | CCC(C)CC1CC1CC | C1CC1 | 159.258 | 45.2428 | 0.1227 | 2 | 3 | 23 | 50.08 |
CNC(=S)NC=C(C)C#C | C#CC(C)=CNC(=S)NC | false | CCC(C)CCC(C)CC | 154.238 | 47.3834 | 0.6173 | 1 | 2 | 20 | 24.06 | |
ON1NC2=CC=CN2C1=S | On1[nH]c2cccn2c1=S | false | CC1CC2CCCC2C1C | S=c1[nH][nH]c2cccn12 | 155.182 | 37.7562 | 1.03569 | 4 | 2 | 15 | 45.36 |
CN(C)C1=C(C=O)N=NS1 | CN(C)c1snnc1C=O | false | CCC1CCCC1C(C)C | c1csnn1 | 157.198 | 39.6235 | 0.4166 | 5 | 0 | 17 | 46.09 |
CC=CC1=CC(SN1)=NN | CC=Cc1cc(=NN)s[nH]1 | false | CCCC1CCC(CC)C1 | N=c1cc[nH]s1 | 155.226 | 43.1281 | 0.8837 | 3 | 2 | 19 | 54.17 |
CC1=NC2=C(NC(O)=C2)S1 | Cc1nc2cc(O)[nH]c2s1 | false | CC1CC2CC(C)CC2C1 | c1cc2ncsc2[nH]1 | 154.194 | 40.3725 | 1.63842 | 3 | 2 | 16 | 48.91 |
O=S1(=O)CCNCC2OC12 | O=S1(=O)CCNCC2OC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)CCNCC2OC21 | 163.198 | 35.3175 | -1.2707 | 4 | 1 | 19 | 58.7 |
O=S1(=O)CN2CC2CON1 | O=S1(=O)CN2CC2CON1 | true | CC1(C)CCCC2CC2C1 | O=S1(=O)CN2CC2CON1 | 164.186 | 33.3685 | -1.5073 | 4 | 1 | 18 | 58.41 |
C=CC1CC1C1=CN=NS1 | C=CC1CC1c1cnns1 | false | CCC1CC1C1CCCC1 | c1nnsc1C1CC1 | 152.222 | 40.954 | 1.8276 | 3 | 0 | 18 | 25.78 |
CNC1=NC2=NSC=C2O1 | CNc1nc2nscc2o1 | false | CCC1CC2CCCC2C1 | c1nc2nscc2o1 | 155.182 | 39.2277 | 1.326 | 5 | 1 | 15 | 50.95 |
CN(CC=C)C1=CC=NS1 | C=CCN(C)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 154.238 | 45.581 | 1.7653 | 3 | 0 | 20 | 16.13 |
OC1C(CS1(=O)=O)NN=C | C=NNC1CS(=O)(=O)C1O | false | CCCC1CC(C)(C)C1C | O=S1(=O)CCC1 | 164.186 | 36.2663 | -1.693 | 5 | 2 | 18 | 78.76 |
N=CNCC1=CSC(=O)N1 | N=CNCc1csc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 157.198 | 40.5631 | 0.13307 | 3 | 3 | 17 | 68.74 |
C=C1NC(=S)NC=NC1=C | C=C1N=CNC(=S)NC1=C | false | CC1CCCC(C)C(C)C1 | C=C1N=CNC(=S)NC1=C | 153.21 | 45.6414 | 0.5198 | 2 | 2 | 17 | 36.42 |
CNC1=CC(=CS1)C(C)C | CNc1cc(C(C)C)cs1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 155.266 | 47.9547 | 2.9132 | 2 | 1 | 23 | 12.03 |
CC1(C)C2C=CS(=O)(=O)C12 | CC1(C)C2C=CS(=O)(=O)C21 | false | CC1(C)CCC2C1C2(C)C | O=S1(=O)C=CC2CC21 | 158.222 | 39.1188 | 0.9531 | 2 | 0 | 20 | 34.14 |
CCNC(C)C1=CC=CS1 | CCNC(C)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 155.266 | 46.4107 | 2.4186 | 2 | 1 | 23 | 12.03 |
CC1CC1C1=CSC(C)=N1 | Cc1nc(C2CC2C)cs1 | false | CC1CCC(C2CC2C)C1 | c1nc(C2CC2)cs1 | 153.25 | 43.373 | 2.57492 | 2 | 0 | 21 | 12.89 |
CN=C1SNC=C1CC#N | CN=c1s[nH]cc1CC#N | false | CCCC1CCCC1CC | N=c1cc[nH]s1 | 153.21 | 39.4737 | 0.67278 | 3 | 1 | 17 | 51.94 |
CC1=NC(=N)C(=O)S1(=O)=O | CC1=NC(=N)C(=O)S1(=O)=O | true | CC1CC(C)C(C)(C)C1C | N=C1N=CS(=O)(=O)C1=O | 160.154 | 34.7625 | -0.66293 | 4 | 1 | 14 | 87.42 |
NNS(=O)(=O)OCCC#C | C#CCCOS(=O)(=O)NN | false | CCCCCC(C)(C)CC | 164.186 | 35.6449 | -1.2656 | 4 | 2 | 18 | 81.42 | |
CC(NC(N)=S)=CCCO | CC(=CCCO)NC(N)=S | false | CCCCC(C)CC(C)C | 160.242 | 45.3809 | 0.1058 | 2 | 3 | 22 | 58.28 | |
O=S1(=O)COC2=NNCC12 | O=S1(=O)COC2=NNCC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)COC2=NNCC21 | 162.17 | 34.0975 | -1.3258 | 5 | 1 | 16 | 67.76 |
CCOS(=O)(=O)C#CCN | CCOS(=O)(=O)C#CCN | true | CCCCC(C)(C)CCC | 163.198 | 37.3762 | -0.7277 | 4 | 1 | 19 | 69.39 | |
CC12CC3CC1C2S3(=O)=O | CC12CC3CC1C2S3(=O)=O | true | CC1(C)C2CC3C1C3(C)C2 | O=S1(=O)C2CC3C(C2)C31 | 158.222 | 37.3268 | 0.5819 | 2 | 0 | 20 | 34.14 |
CC1=CC(NNC=O)=CS1 | Cc1cc(NNC=O)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 156.21 | 41.8784 | 1.12942 | 3 | 2 | 18 | 41.13 |
CC=CCC1=CSC(=N)N1 | CC=CCc1csc(=N)[nH]1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 154.238 | 43.0424 | 1.67427 | 2 | 2 | 20 | 39.64 |
C=CC12CN1C=NS2(=O)=O | C=CC12CN1C=NS2(=O)=O | true | CCC12CC1CCC2(C)C | O=S1(=O)N=CN2CC21 | 158.182 | 37.0458 | -0.444 | 3 | 0 | 16 | 49.51 |
CC=CCOC1=CC=CS1 | CC=CCOc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 154.234 | 44.628 | 2.703 | 2 | 0 | 20 | 9.23 |
CC1C2CN(N)C(=S)NC12 | CC1C2CN(N)C(=S)NC12 | true | CC1CC2C(C)C2CC1C | S=C1NCC2CC2N1 | 157.242 | 43.0691 | -0.3153 | 2 | 2 | 21 | 41.29 |
CN1CC1(C#N)S(N)(=O)=O | CN1CC1(C#N)S(N)(=O)=O | true | CCC1(C(C)(C)C)CC1C | C1CN1 | 161.186 | 34.0812 | -1.55982 | 4 | 1 | 17 | 86.96 |
COC1=C(N)C(N)=C(N)S1 | COc1sc(N)c(N)c1N | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 159.214 | 44.1082 | 0.5033 | 5 | 3 | 19 | 87.29 |
CC1NCC=NNS1(=O)=O | CC1NCC=NNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CNCC=NN1 | 163.202 | 38.0122 | -1.1592 | 4 | 2 | 19 | 70.56 |
CS(=O)(=O)CCCC1CO1 | CS(=O)(=O)CCCC1CO1 | true | CC(C)(C)CCCC1CC1 | C1CO1 | 164.226 | 38.6848 | 0.21 | 3 | 0 | 22 | 46.67 |
NN1CC2CC(=O)N2C1=S | NN1CC2CC(=O)N2C1=S | true | CC1CC2CC(C)C2C1C | O=C1CC2CNC(=S)N12 | 157.198 | 38.7424 | -0.9385 | 3 | 1 | 17 | 49.57 |
CC1=C2COCCC2=NS1 | Cc1snc2c1COCC2 | false | CC1CCC2CCCCC12 | c1snc2c1COCC2 | 155.222 | 40.211 | 1.52422 | 3 | 0 | 19 | 22.12 |
CCC(=C)C1CCS1(=O)=O | C=C(CC)C1CCS1(=O)=O | false | CCC(C)C1CCC1(C)C | O=S1(=O)CCC1 | 160.238 | 41.6228 | 1.1397 | 2 | 0 | 22 | 34.14 |
CCCOC1=CC(C)=NS1 | CCCOc1cc(C)ns1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 157.238 | 42.637 | 2.24032 | 3 | 0 | 21 | 22.12 |
COC1=C2C=CSC2=CN1 | COc1[nH]cc2sccc12 | false | CCC1CCC2CCCC12 | c1cc2c[nH]cc2s1 | 153.206 | 42.7277 | 2.238 | 2 | 1 | 17 | 25.02 |
OC1=CC(=NS1)C(=C)C#C | C#CC(=C)c1cc(O)sn1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 151.19 | 41.6458 | 1.4951 | 3 | 1 | 15 | 33.12 |
CNN1C=C(Cl)C(=O)C=N1 | CNn1cc(Cl)c(=O)cn1 | false | CCC1CCC(C)C(C)C1 | O=c1cc[nH]nc1 | 159.576 | 38.7917 | 0.07 | 4 | 1 | 16 | 46.92 |
OC1CCC2=NSN=C2C1 | OC1CCc2nsnc2C1 | false | CC1CCC2CCCC2C1 | C1CCc2nsnc2C1 | 156.21 | 37.9408 | 0.3877 | 4 | 1 | 18 | 46.01 |
CNC1=C(O)SC(=N1)C#C | C#Cc1nc(NC)c(O)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 154.194 | 41.2605 | 0.8717 | 4 | 2 | 16 | 45.15 |
CC(C)C1=C(N)OC=C1Cl | CC(C)c1c(Cl)coc1N | false | CC(C)C1C(C)CCC1C | c1ccoc1 | 159.616 | 42.2194 | 2.6386 | 2 | 1 | 20 | 39.16 |
C1ON=CC1C1=NC=NS1 | C1=NOCC1c1ncns1 | false | C1CCC(C2CCCC2)C1 | C1=NOCC1c1ncns1 | 155.182 | 37.094 | 0.6377 | 5 | 0 | 15 | 47.37 |
N=C1SC=C2NCC(=O)N12 | N=c1scc2n1C(=O)CN2 | false | CC1CCC2CCC(C)C12 | N=c1scc2n1C(=O)CN2 | 155.182 | 37.2799 | 0.09477 | 5 | 2 | 15 | 57.88 |
CNCC1(C)NCS1(=O)=O | CNCC1(C)NCS1(=O)=O | true | CCCC1(C)CCC1(C)C | O=S1(=O)CNC1 | 164.23 | 39.2542 | -1.1025 | 4 | 2 | 22 | 58.2 |
CC(C=C)=CS(=O)(=O)C#N | C=CC(C)=CS(=O)(=O)C#N | false | CCC(C)CC(C)(C)CC | 157.194 | 38.4868 | 0.97208 | 3 | 0 | 17 | 57.93 | |
NC1=C(O)SC2=C1C=CN2 | Nc1c(O)sc2[nH]ccc12 | false | CC1CC2CCCC2C1C | c1cc2ccsc2[nH]1 | 154.194 | 42.2529 | 1.5172 | 3 | 3 | 16 | 62.04 |
CC12CN(N)S(=O)(=O)C1N2 | CC12CN(N)S(=O)(=O)C1N2 | true | CC1CC2(C)CC2C1(C)C | O=S1(=O)NCC2NC21 | 163.202 | 35.1419 | -1.8065 | 4 | 2 | 19 | 85.34 |
CN1C(C=O)C1S(C)(=O)=O | CN1C(C=O)C1S(C)(=O)=O | true | CCC1C(C)C1C(C)(C)C | C1CN1 | 163.198 | 36.2468 | -1.13 | 4 | 0 | 19 | 54.22 |
CN=CNC1=NSC(C)=C1 | CN=CNc1cc(C)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 155.226 | 44.8897 | 1.52152 | 3 | 1 | 19 | 37.28 |
CNC1=CC(Cl)=C(CN)S1 | CNc1cc(Cl)c(CN)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 176.672 | 46.7671 | 1.9019 | 3 | 2 | 19 | 38.05 |
CC1=C(CC#N)C=C(O)S1 | Cc1sc(O)cc1CC#N | false | CCCC1CC(C)CC1C | c1ccsc1 | 153.206 | 40.0378 | 1.8282 | 3 | 1 | 17 | 44.02 |
C=NOS(=O)(=O)C(=C)C#C | C#CC(=C)S(=O)(=O)ON=C | false | CCCC(C)(C)C(C)CC | 159.166 | 37.5268 | 0.0953 | 4 | 0 | 15 | 55.73 | |
CC(C)C1=C(SN=N1)C=O | CC(C)c1nnsc1C=O | false | CCC1CCCC1C(C)C | c1csnn1 | 156.21 | 39.3855 | 1.474 | 4 | 0 | 18 | 42.85 |
NCCC1=CSN=C1CN | NCCc1csnc1CN | false | CCCC1CCCC1CC | c1cnsc1 | 157.242 | 42.7638 | 0.103 | 4 | 2 | 21 | 64.93 |
C1CC2C1NC1=C2SC=N1 | c1nc2c(s1)C1CCC1N2 | false | C1CC2CC3CCC3C2C1 | c1nc2c(s1)C1CCC1N2 | 152.222 | 41.4997 | 1.8146 | 3 | 1 | 18 | 24.92 |
OCC1=C(NSC1=N)C#C | C#Cc1[nH]sc(=N)c1CO | false | CCC1CCC(C)C1CC | N=c1cc[nH]s1 | 154.194 | 38.3822 | 0.02927 | 3 | 3 | 16 | 59.87 |
OC=C1OCC2=NSC=C12 | OC=C1OCc2nscc21 | false | CCC1CCC2CCCC12 | C=C1OCc2nscc21 | 155.178 | 37.5088 | 1.5297 | 4 | 1 | 15 | 42.35 |
CNCC1CNS(=O)(=O)N1 | CNCC1CNS(=O)(=O)N1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)NCCN1 | 165.218 | 37.7729 | -1.988 | 3 | 3 | 21 | 70.23 |
CNC1CC(C#C)S1(=O)=O | C#CC1CC(NC)S1(=O)=O | false | CCC1CC(CC)C1(C)C | O=S1(=O)CCC1 | 159.21 | 39.0055 | -0.6478 | 3 | 1 | 19 | 46.17 |
CC=NOCS(=O)(=O)C=C | C=CS(=O)(=O)CON=CC | false | CCCCCC(C)(C)CC | 163.198 | 39.2348 | 0.5245 | 4 | 0 | 19 | 55.73 | |
CNNS(=O)(=O)CC=CC | CC=CCS(=O)(=O)NNC | false | CCCCC(C)(C)CCC | 164.23 | 40.7962 | -0.3837 | 3 | 2 | 22 | 58.2 | |
CS(=O)(=O)C#CC(=C)C#N | C=C(C#N)C#CS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 155.178 | 37.3728 | 0.07168 | 3 | 0 | 15 | 57.93 | |
NC1=CC2=C(NCC=C2)S1 | Nc1cc2c(s1)NCC=C2 | false | CC1CC2CCCCC2C1 | C1=Cc2ccsc2NC1 | 152.222 | 46.2551 | 1.769 | 3 | 2 | 18 | 38.05 |
C1NC2C1CC1=C2C=CS1 | c1cc2c(s1)CC1CNC21 | false | C1CC2CC3CCC3C2C1 | c1cc2c(s1)CC1CNC21 | 151.234 | 42.2567 | 1.5647 | 2 | 1 | 19 | 12.03 |
CN1C=CS(=O)(=O)CN=C1 | CN1C=CS(=O)(=O)CN=C1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)C=CNC=NC1 | 160.198 | 39.1818 | -0.1964 | 4 | 0 | 18 | 49.74 |
CC(O)(C#C)C1=NSC=N1 | C#CC(C)(O)c1ncsn1 | false | CCC(C)(C)C1CCCC1 | c1ncsn1 | 154.194 | 38.3128 | 0.3788 | 4 | 1 | 16 | 46.01 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.