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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCNC(C)(C)S(C)(=O)=O | CCNC(C)(C)S(C)(=O)=O | true | CCCC(C)(C)C(C)(C)C | 165.258 | 42.5995 | 0.3766 | 3 | 1 | 25 | 46.17 | |
NC1=CC2=CC(Cl)=CN2O1 | Nc1cc2cc(Cl)cn2o1 | false | CC1CC2CC(C)CC2C1 | c1cc2ccon2c1 | 156.572 | 39.0854 | 1.7679 | 3 | 1 | 15 | 43.57 |
CC=CS(=O)(=O)N1CCC1 | CC=CS(=O)(=O)N1CCC1 | true | CCCC(C)(C)C1CCC1 | C1CNC1 | 161.226 | 39.9238 | 0.5555 | 2 | 0 | 21 | 37.38 |
CC=C(CO)C1=CSN=N1 | CC=C(CO)c1csnn1 | false | CCC(CC)C1CCCC1 | c1csnn1 | 156.21 | 40.6458 | 0.9337 | 4 | 1 | 18 | 46.01 |
CC(=C)C(N)S(=O)(=O)NO | C=C(C)C(N)S(=O)(=O)NO | false | CCC(C)(C)C(C)C(C)C | 166.202 | 36.6314 | -0.8441 | 4 | 3 | 20 | 92.42 | |
CC1=NC2=C(NC(=O)N2)S1 | Cc1nc2[nH]c(=O)[nH]c2s1 | false | CC1CC2CC(C)CC2C1 | O=c1[nH]c2ncsc2[nH]1 | 155.182 | 39.3284 | 0.62112 | 3 | 2 | 15 | 61.54 |
CC1CN=C2NC(=O)SN12 | CC1CN=C2NC(=O)SN21 | false | CC1CC2CCC(C)C2C1 | O=C1NC2=NCCN2S1 | 157.198 | 39.7257 | 0.4179 | 4 | 1 | 17 | 44.7 |
OC1C2OS(=O)(=O)C=CC12 | O=S1(=O)C=CC2C(O)C2O1 | false | CC1C2CCC(C)(C)CC12 | O=S1(=O)C=CC2CC2O1 | 162.166 | 32.4296 | -0.7806 | 4 | 1 | 16 | 63.6 |
CC1=NC2=C(S1)C(O)CC2 | Cc1nc2c(s1)C(O)CC2 | false | CC1CC2CCC(C)C2C1 | c1nc2c(s1)CCC2 | 155.222 | 40.1318 | 1.43112 | 3 | 1 | 19 | 33.12 |
O=CCCOC1=CC=NS1 | O=CCCOc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 157.194 | 38.29 | 1.1109 | 4 | 0 | 17 | 39.19 |
C=CCC1=C(C=NS1)C#N | C=CCc1sncc1C#N | false | CCCC1CCCC1CC | c1cnsc1 | 150.206 | 40.73 | 1.74328 | 3 | 0 | 16 | 36.68 |
CC1CC(NC(N)=S)=NO1 | CC1CC(NC(N)=S)=NO1 | true | CC(C)CC1CCC(C)C1 | C1=NOCC1 | 159.214 | 42.5201 | -0.0581 | 3 | 2 | 19 | 59.64 |
NC(=S)NCC(O)C1CC1 | NC(=S)NCC(O)C1CC1 | true | CC(C)CCC(C)C1CC1 | C1CC1 | 160.242 | 43.5189 | -0.4095 | 2 | 3 | 22 | 58.28 |
CCC(N)S(=O)(=O)NOC | CCC(N)S(=O)(=O)NOC | true | CCCC(C)(C)C(C)CC | 168.218 | 37.3309 | -0.838 | 4 | 2 | 22 | 81.42 | |
ClC1=COC2=C1C1CN1C2 | Clc1coc2c1C1CN1C2 | false | CC1CCC2CC3CC3C12 | c1cc2c(o1)CN1CC21 | 155.584 | 36.869 | 1.8033 | 2 | 0 | 16 | 16.15 |
CCNN=C1SNC(C)=C1 | CCNN=c1cc(C)[nH]s1 | false | CCCCC1CCC(C)C1 | N=c1cc[nH]s1 | 157.242 | 42.6464 | 0.80982 | 3 | 2 | 21 | 40.18 |
CCN1CC(NC1=S)C=O | CCN1CC(C=O)NC1=S | false | CCC1CC(C)C(CC)C1 | S=C1NCCN1 | 158.226 | 42.8327 | -0.2361 | 2 | 1 | 20 | 32.34 |
CN1OCC2CCN2C1=S | CN1OCC2CCN2C1=S | true | CC1CCC2CCC2C1C | S=C1NOCC2CCN12 | 158.226 | 41.424 | 0.2226 | 2 | 0 | 20 | 15.71 |
CCNC1=C(N)SC(=O)N1 | CCNc1[nH]c(=O)sc1N | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 159.214 | 43.5158 | 0.4504 | 4 | 3 | 19 | 70.91 |
CC1C2CC1(C)NS2(=O)=O | CC1C2CC1(C)NS2(=O)=O | true | CC1C2CC1(C)CC2(C)C | O=S1(=O)NC2CC1C2 | 161.226 | 38.0295 | 0.0865 | 2 | 1 | 21 | 46.17 |
CCC1=C(C)OC(S1)=NN | CCc1sc(=NN)oc1C | false | CCC1CC(C)C(CC)C1 | N=c1occs1 | 158.226 | 40.4504 | 0.98632 | 4 | 1 | 20 | 51.52 |
COCC1=CCS(=O)(=O)N1 | COCC1=CCS(=O)(=O)N1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=CN1 | 163.198 | 36.8815 | -0.5503 | 3 | 1 | 19 | 55.4 |
CN=C1OS(=O)(=O)CN1C | CN=C1OS(=O)(=O)CN1C | true | CCC1CC(C)(C)CC1C | N=C1NCS(=O)(=O)O1 | 164.186 | 35.9938 | -0.7785 | 4 | 0 | 18 | 58.97 |
N=C1C=CSN1C=CC#C | C#CC=Cn1sccc1=N | false | CCCCC1CCCC1C | N=c1ccs[nH]1 | 150.206 | 42.3267 | 1.13297 | 3 | 1 | 16 | 28.78 |
C#CCOCC1=NSN=N1 | C#CCOCc1nnsn1 | false | CCCCCC1CCCC1 | c1nnsn1 | 155.182 | 36.193 | 0.0829 | 5 | 0 | 15 | 47.9 |
CONC(=S)N1CC1C#C | C#CC1CN1C(=S)NOC | false | CCCC(C)C1CC1CC | C1CN1 | 156.21 | 42.0697 | -0.2603 | 2 | 1 | 18 | 24.27 |
CCCC1=C(SC=C1)C=O | CCCc1ccsc1C=O | false | CCCC1CCCC1CC | c1ccsc1 | 154.234 | 43.7015 | 2.5131 | 2 | 0 | 20 | 17.07 |
CCN(CCC#C)C(N)=S | C#CCCN(CC)C(N)=S | false | CCCCC(CC)C(C)C | 156.254 | 47.4824 | 0.5752 | 1 | 1 | 22 | 29.26 | |
CC=CN1C=CC(Cl)=C1O | CC=Cn1ccc(Cl)c1O | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 157.6 | 42.1108 | 2.3377 | 2 | 1 | 18 | 25.16 |
NS(=O)(=O)C1NC1C1CO1 | NS(=O)(=O)C1NC1C1CO1 | true | CC(C)(C)C1CC1C1CC1 | C1NC1C1CO1 | 164.186 | 33.5589 | -2.0284 | 4 | 2 | 18 | 94.63 |
C=C1CNS(=O)(=O)C11CC1 | C=C1CNS(=O)(=O)C12CC2 | false | CC1CCC(C)(C)C12CC2 | C=C1CNS(=O)(=O)C12CC2 | 159.21 | 38.0275 | 0.0082 | 2 | 1 | 19 | 46.17 |
CC(C)C1=CC(C=C)=CS1 | C=Cc1csc(C(C)C)c1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 152.262 | 48.499 | 3.5145 | 1 | 0 | 22 | 0 |
C=C(CC1=NSC=N1)C#C | C#CC(=C)Cc1ncsn1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 150.206 | 41.586 | 1.27 | 3 | 0 | 16 | 25.78 |
COC(=C)C1=CC(=N)SN1 | C=C(OC)c1cc(=N)s[nH]1 | false | CCC(C)C1CCC(C)C1 | N=c1cc[nH]s1 | 156.21 | 40.5674 | 1.17277 | 3 | 2 | 18 | 48.87 |
OC1CS(=O)(=O)C1CC=C | C=CCC1C(O)CS1(=O)=O | false | CCCC1C(C)CC1(C)C | O=S1(=O)CCC1 | 162.21 | 38.3956 | -0.2796 | 3 | 1 | 20 | 54.37 |
CCNC1=C(C)SC(=O)N1 | CCNc1[nH]c(=O)sc1C | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 158.226 | 43.8404 | 1.17662 | 3 | 2 | 20 | 44.89 |
CCCNS(=O)(=O)C=CC | CC=CS(=O)(=O)NCCC | false | CCCCC(C)(C)CCC | 163.242 | 42.0275 | 0.8494 | 2 | 1 | 23 | 46.17 | |
O=S1(=O)CCC2OC2CC1 | O=S1(=O)CCC2OC2CC1 | true | CC1(C)CCC2CC2CC1 | O=S1(=O)CCC2OC2CC1 | 162.21 | 36.5488 | -0.0376 | 3 | 0 | 20 | 46.67 |
CCONS(=O)(=O)C1CC1 | CCONS(=O)(=O)C1CC1 | true | CCCCC(C)(C)C1CC1 | C1CC1 | 165.214 | 36.7035 | 0.0197 | 3 | 1 | 21 | 55.4 |
CNC(=O)CC1=CC=CS1 | CNC(=O)Cc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 155.222 | 42.0897 | 1.0366 | 2 | 1 | 19 | 29.1 |
CS(=O)(=O)C1=CCN2CC12 | CS(=O)(=O)C1=CCN2CC12 | true | CC(C)(C)C1CCC2CC21 | C1=CC2CN2C1 | 159.21 | 38.2878 | -0.3873 | 3 | 0 | 19 | 37.15 |
CC1C2OC2(C)CS1(=O)=O | CC1C2OC2(C)CS1(=O)=O | true | CC1C2CC2(C)CC1(C)C | O=S1(=O)CC2OC2C1 | 162.21 | 36.5268 | -0.0392 | 3 | 0 | 20 | 46.67 |
CC(O)CNC1=CSN=N1 | CC(O)CNc1csnn1 | false | CC(C)CCC1CCCC1 | c1csnn1 | 159.214 | 40.0795 | 0.3308 | 5 | 2 | 19 | 58.04 |
O=S(=O)(C#N)N1CCN=C1 | N#CS(=O)(=O)N1C=NCC1 | false | CCC(C)(C)C1CCCC1 | C1=NCCN1 | 159.17 | 34.5978 | -0.85882 | 4 | 0 | 15 | 73.53 |
CC(O)C(=C)S(=O)(=O)C#N | C=C(C(C)O)S(=O)(=O)C#N | false | CCC(C)(C)C(C)C(C)C | 161.182 | 35.3536 | -0.22322 | 4 | 1 | 17 | 78.16 | |
CC1NN=CC1S(C)(=O)=O | CC1NN=CC1S(C)(=O)=O | true | CC1CCCC1C(C)(C)C | C1=NNCC1 | 162.214 | 39.7215 | -0.6229 | 4 | 1 | 20 | 58.53 |
CC1CS(=O)(=O)CC=C1C | CC1=CCS(=O)(=O)CC1C | false | CC1CCC(C)(C)CC1C | O=S1(=O)CC=CCC1 | 160.238 | 41.5748 | 0.9972 | 2 | 0 | 22 | 34.14 |
ON1C(=C)CN(C=C)C1=S | C=CN1CC(=C)N(O)C1=S | false | CCC1CC(C)C(C)C1C | C=C1CNC(=S)N1 | 156.21 | 42.2665 | 0.9353 | 2 | 1 | 18 | 26.71 |
COC1=C(C)SC(CO)=N1 | COc1nc(CO)sc1C | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 159.21 | 39.3258 | 0.95242 | 4 | 1 | 19 | 42.35 |
CC1=CSC=C1C(=O)NO | Cc1cscc1C(=O)NO | false | CCC(C)C1CCCC1C | c1ccsc1 | 157.194 | 38.3087 | 1.17552 | 3 | 2 | 17 | 49.33 |
CC1=NN=C(S1)C#CC#N | Cc1nnc(C#CC#N)s1 | false | CCCCC1CCC(C)C1 | c1nncs1 | 149.178 | 37.137 | 0.7216 | 4 | 0 | 13 | 49.57 |
CC(=C)C1=CC(Cl)=C(N)O1 | C=C(C)c1cc(Cl)c(N)o1 | false | CC(C)C1CC(C)C(C)C1 | c1ccoc1 | 157.6 | 42.8384 | 2.5483 | 2 | 1 | 18 | 39.16 |
C=C1C(=O)CC2=C1SN=N2 | C=C1C(=O)Cc2nnsc21 | false | CC1CC2CCCC2C1C | C=C1C(=O)Cc2nnsc21 | 152.178 | 37.654 | 0.6765 | 4 | 0 | 14 | 42.85 |
CC1COS(=O)(=O)CCN1 | CC1COS(=O)(=O)CCN1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)CCNCCO1 | 165.214 | 37.2035 | -0.6755 | 4 | 1 | 21 | 55.4 |
OC1=CSC=C1C=CC=O | O=CC=Cc1cscc1O | false | CCCCC1CCCC1C | c1ccsc1 | 154.19 | 41.0818 | 1.6658 | 3 | 1 | 16 | 37.3 |
CNC1=C(SC(C)=N1)C=C | C=Cc1sc(C)nc1NC | false | CCC1CC(C)CC1CC | c1cscn1 | 154.238 | 46.4887 | 2.13622 | 3 | 1 | 20 | 24.92 |
CC(O)(C=C)C1=CN=NS1 | C=CC(C)(O)c1cnns1 | false | CCC(C)(C)C1CCCC1 | c1csnn1 | 156.21 | 39.6768 | 0.9316 | 4 | 1 | 18 | 46.01 |
NN(C(N)=S)C1=CCCO1 | NC(=S)N(N)C1=CCCO1 | false | CC(C)C(C)C1CCCC1 | C1=COCC1 | 159.214 | 41.4638 | -0.3326 | 3 | 2 | 19 | 64.51 |
O=S1(=O)CCNCC11CO1 | O=S1(=O)CCNCC12CO2 | false | CC1(C)CCCCC12CC2 | O=S1(=O)CCNCC12CO2 | 163.198 | 35.3395 | -1.2691 | 4 | 1 | 19 | 58.7 |
CCNC1=CSN(C)C1=N | CCNc1csn(C)c1=N | false | CCCC1CCC(C)C1C | N=c1ccs[nH]1 | 157.242 | 43.3084 | 0.99787 | 4 | 2 | 21 | 40.81 |
CCCN1C=CC(Cl)=C1N | CCCn1ccc(Cl)c1N | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 158.632 | 44.1454 | 2.1337 | 2 | 1 | 21 | 30.95 |
CN1C=NC2=C(C)SN=C12 | Cc1snc2c1ncn2C | false | CC1CCC2C(C)CCC12 | c1nc2csnc2[nH]1 | 153.21 | 41.123 | 1.33822 | 4 | 0 | 17 | 30.71 |
CC(CO)C#CS(N)(=O)=O | CC(C#CS(N)(=O)=O)CO | false | CCC(C)CCC(C)(C)C | 163.198 | 37.133 | -1.1358 | 3 | 2 | 19 | 80.39 | |
O=S1(=O)C2COC1C2C#N | N#CC1C2COC1S2(=O)=O | false | CCC1C2CCC1C2(C)C | O=S1(=O)C2COC1C2 | 159.166 | 31.5508 | -0.72052 | 4 | 0 | 15 | 67.16 |
NC=C1CCC=CS1(=O)=O | NC=C1CCC=CS1(=O)=O | true | CCC1CCCCC1(C)C | C=C1CCC=CS1(=O)=O | 159.21 | 39.5642 | 0.5088 | 3 | 1 | 19 | 60.16 |
CC1NN=C(C)CS1(=O)=O | CC1=NNC(C)S(=O)(=O)C1 | false | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CC=NNC1 | 162.214 | 39.4935 | -0.2737 | 4 | 1 | 20 | 58.53 |
CCC12CN1C(=S)N(C)C2 | CCC12CN(C)C(=S)N1C2 | false | CCC12CC(C)C(C)C1C2 | S=C1NCC2CN12 | 156.254 | 44.956 | 0.6811 | 1 | 0 | 22 | 6.25 |
CC(CN)=CC1=CSC=N1 | CC(=Cc1cscn1)CN | false | CCC(C)CC1CCCC1 | c1cscn1 | 154.238 | 44.8194 | 1.5051 | 3 | 1 | 20 | 38.91 |
CC#CS(=O)(=O)CN1CC1 | CC#CS(=O)(=O)CN1CC1 | true | CCCC(C)(C)CC1CC1 | C1CN1 | 159.21 | 38.8098 | -0.3449 | 3 | 0 | 19 | 37.15 |
COC(C)C1=C(N)C=NS1 | COC(C)c1sncc1N | false | CCC(C)C1CCCC1C | c1cnsc1 | 158.226 | 41.9504 | 1.4327 | 4 | 1 | 20 | 48.14 |
CCN1CC2(C)CN2C1=S | CCN1CC2(C)CN2C1=S | true | CCC1CC2(C)CC2C1C | S=C1NCC2CN12 | 156.254 | 44.956 | 0.6811 | 1 | 0 | 22 | 6.25 |
CNC1=C(C)SC(=C1)C#C | C#Cc1cc(NC)c(C)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 151.234 | 46.5377 | 2.07952 | 2 | 1 | 19 | 12.03 |
CC(=O)CC1=C(O)SC=N1 | CC(=O)Cc1ncsc1O | false | CC(C)CC1CCCC1C | c1cscn1 | 157.194 | 38.1638 | 0.9802 | 4 | 1 | 17 | 50.19 |
CCC1NNS(=O)(=O)C1O | CCC1NNS(=O)(=O)C1O | true | CCC1CCC(C)(C)C1C | O=S1(=O)CCNN1 | 166.202 | 35.277 | -1.479 | 4 | 3 | 20 | 78.43 |
CC(=N)N1SC(C)=CC1=O | CC(=N)n1sc(C)cc1=O | false | CC1CC(C)C(C(C)C)C1 | O=c1ccs[nH]1 | 156.21 | 42.1147 | 1.06349 | 4 | 1 | 18 | 45.85 |
C#CC1=COC2=CSN=C12 | C#Cc1coc2csnc12 | false | CCC1CCC2CCCC12 | c1cc2nscc2o1 | 149.174 | 39.821 | 1.8706 | 3 | 0 | 13 | 26.03 |
CC1C(C#C)S(=O)(=O)N1N | C#CC1C(C)N(N)S1(=O)=O | false | CCC1C(C)C(C)C1(C)C | O=S1(=O)CCN1 | 160.198 | 37.0292 | -1.1042 | 3 | 1 | 18 | 63.4 |
CC(C)C#CCNC(N)=S | CC(C)C#CCNC(N)=S | true | CC(C)CCCCC(C)C | 156.254 | 47.4021 | 0.479 | 1 | 2 | 22 | 38.05 | |
O=S1(=O)CCC2(CC2)ON1 | O=S1(=O)CCC2(CC2)ON1 | true | CC1(C)CCC2(CC1)CC2 | O=S1(=O)CCC2(CC2)ON1 | 163.198 | 34.5895 | -0.2263 | 3 | 1 | 19 | 55.4 |
C=C1CN2CC2S(=O)(=O)C1 | C=C1CN2CC2S(=O)(=O)C1 | true | CC1CC2CC2C(C)(C)C1 | C=C1CN2CC2S(=O)(=O)C1 | 159.21 | 38.2878 | -0.3873 | 3 | 0 | 19 | 37.15 |
CC1=CSC=C1NCC#N | Cc1cscc1NCC#N | false | CCCCC1CCCC1C | c1ccsc1 | 152.222 | 43.1587 | 1.992 | 3 | 1 | 18 | 35.82 |
CCOC1=C(CC)N=NS1 | CCOc1snnc1CC | false | CCCC1CCCC1CC | c1csnn1 | 158.226 | 40.456 | 1.4992 | 4 | 0 | 20 | 35.01 |
CC(C)(O)CC1=NSC=C1 | CC(C)(O)Cc1ccsn1 | false | CC(C)(C)CC1CCCC1 | c1cnsc1 | 157.238 | 42.1158 | 1.4565 | 3 | 1 | 21 | 33.12 |
CC1=CC(=C)C(=C)S1(=O)=O | C=C1C=C(C)S(=O)(=O)C1=C | false | CC1CC(C)C(C)(C)C1C | C=C1C=CS(=O)(=O)C1=C | 156.206 | 40.9568 | 1.3885 | 2 | 0 | 18 | 34.14 |
OS(=O)(=O)C(C=C)C1CO1 | C=CC(C1CO1)S(=O)(=O)O | false | CCC(C1CC1)C(C)(C)C | C1CO1 | 164.182 | 35.2736 | -0.1724 | 3 | 1 | 18 | 66.9 |
CN(N=CN)S(=O)(=O)C#C | C#CS(=O)(=O)N(C)N=CN | false | CCCC(C)C(C)(C)CC | 161.186 | 38.1952 | -1.2593 | 3 | 1 | 17 | 75.76 | |
CNN(C=C)S(=O)(=O)CN | C=CN(NC)S(=O)(=O)CN | false | CCC(CC)C(C)(C)CC | 165.218 | 39.0699 | -1.1877 | 4 | 2 | 21 | 75.43 | |
CNC(C)C1=C(N)C=NS1 | CNC(C)c1sncc1N | false | CCC(C)C1CCCC1C | c1cnsc1 | 157.242 | 44.0011 | 1.0057 | 4 | 2 | 21 | 50.94 |
NN1C2CC(C2)OS1(=O)=O | NN1C2CC(C2)OS1(=O)=O | true | CC1C2CC(C2)CC1(C)C | O=S1(=O)NC2CC(C2)O1 | 164.186 | 32.8412 | -1.0319 | 4 | 1 | 18 | 72.63 |
CC1C(N)C(=C)NS1(=O)=O | C=C1NS(=O)(=O)C(C)C1N | false | CC1CC(C)(C)C(C)C1C | C=C1CCS(=O)(=O)N1 | 162.214 | 38.6329 | -0.8511 | 3 | 2 | 20 | 72.19 |
CC1=NSN=C1C#CC=O | Cc1nsnc1C#CC=O | false | CCCCC1CCCC1C | c1cnsn1 | 152.178 | 37.588 | 0.39692 | 4 | 0 | 14 | 42.85 |
O=S1(=O)CCC2=CC=CC12 | O=S1(=O)CCC2=CC=CC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCC2=CC=CC21 | 156.206 | 39.4148 | 0.6697 | 2 | 0 | 18 | 34.14 |
CCC(=C)C(=O)S(C)(=O)=O | C=C(CC)C(=O)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 162.21 | 39.2818 | 0.5238 | 3 | 0 | 20 | 51.21 | |
COCC1=C(C)SC(C)=N1 | COCc1nc(C)sc1C | false | CCCC1CC(C)CC1C | c1cscn1 | 157.238 | 42.301 | 1.90634 | 3 | 0 | 21 | 22.12 |
CN1SC=C2C(C)=NN=C12 | Cc1nnc2n(C)scc1-2 | false | CC1CCC2C(C)CCC12 | c1nnc2[nH]scc1-2 | 153.21 | 40.239 | 1.28982 | 4 | 0 | 17 | 30.71 |
CCNN1N=CC(Cl)=C1O | CCNn1ncc(Cl)c1O | false | CCCC1CCC(C)C1C | c1cn[nH]c1 | 161.592 | 38.8035 | 0.8055 | 4 | 2 | 18 | 50.08 |
CNCC1=CSC(N1)=NO | CNCc1csc(=NO)[nH]1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 159.214 | 38.7829 | 0.0855 | 4 | 3 | 19 | 60.41 |
ON1C(=S)NCC(=C)C1=C | C=C1CNC(=S)N(O)C1=C | false | CC1CCC(C)C(C)C1C | C=C1CNC(=S)NC1=C | 156.21 | 42.5062 | 0.6356 | 2 | 2 | 18 | 35.5 |
CC1(CS(=O)(=O)N1)C1CO1 | CC1(C2CO2)CS(=O)(=O)N1 | false | CC1(C)CC(C)(C2CC2)C1 | O=S1(=O)CC(C2CO2)N1 | 163.198 | 35.0675 | -0.9231 | 3 | 1 | 19 | 58.7 |
CC1=C(OC2CC2)N=NS1 | Cc1snnc1OC1CC1 | false | CC1CCCC1CC1CC1 | c1snnc1OC1CC1 | 156.21 | 38.296 | 1.38772 | 4 | 0 | 18 | 35.01 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.