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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C#CC1=NSC(CC#N)=C1 | C#Cc1cc(CC#N)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 148.19 | 39.366 | 1.19048 | 3 | 0 | 14 | 36.68 |
CNS(=O)(=O)NNC(C)C | CNS(=O)(=O)NNC(C)C | true | CCC(C)(C)CCC(C)C | 167.234 | 39.3869 | -1.0468 | 3 | 3 | 23 | 70.23 | |
S=C1NCCC2(CN12)C#C | C#CC12CCNC(=S)N1C2 | false | CCC12CCCC(C)C1C2 | S=C1NCCC2CN12 | 152.222 | 43.4877 | -0.0478 | 1 | 1 | 18 | 15.04 |
CCC(O)C1=C(N)SN=N1 | CCC(O)c1nnsc1N | false | CCC(C)C1CCCC1C | c1csnn1 | 159.214 | 39.5722 | 0.5637 | 5 | 2 | 19 | 72.03 |
C1CC1C=CC1=NSN=C1 | C(=CC1CC1)c1cnsn1 | false | C1CCC(CCC2CC2)C1 | C(=CC1CC1)c1cnsn1 | 152.222 | 41.667 | 1.9613 | 3 | 0 | 18 | 25.78 |
OC1=C(Cl)C2=C(NCC2)O1 | Oc1oc2c(c1Cl)CCN2 | false | CC1CC2CCCC2C1C | c1cc2c(o1)NCC2 | 159.572 | 37.5765 | 1.6066 | 3 | 2 | 16 | 45.4 |
CN(C)N1CCONC1=S | CN(C)N1CCONC1=S | true | CC(C)C1CCCCC1C | S=C1NCCON1 | 161.23 | 42.0787 | -0.4153 | 3 | 1 | 21 | 27.74 |
CC1=NC2=C(N1)SC(N)=C2 | Cc1nc2cc(N)sc2[nH]1 | false | CC1CC2CC(C)CC2C1 | c1nc2ccsc2[nH]1 | 153.21 | 43.1201 | 1.51502 | 3 | 2 | 17 | 54.7 |
CC(C(N)=O)C1=NSC=C1 | CC(C(N)=O)c1ccsn1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 156.21 | 39.7234 | 0.7319 | 3 | 1 | 18 | 55.98 |
CC(O)C#CC1=NN=CS1 | CC(O)C#Cc1nncs1 | false | CC(C)CCC1CCCC1 | c1nncs1 | 154.194 | 38.4678 | 0.2704 | 4 | 1 | 16 | 46.01 |
CC(N)C1=NC(C=C)=NS1 | C=Cc1nsc(C(C)N)n1 | false | CCC1CCC(C(C)C)C1 | c1ncsn1 | 155.226 | 42.6024 | 1.2008 | 4 | 1 | 19 | 51.8 |
C=NNC1CC2=NSC=C12 | C=NNC1Cc2nscc21 | false | CCCC1CC2CCCC12 | c1snc2c1CC2 | 153.21 | 41.2437 | 0.9455 | 4 | 1 | 17 | 37.28 |
ClC1=CON2NCCN=C12 | ClC1=CON2NCCN=C12 | true | CC1CCC2CCCCC12 | C1=CC2=NCCNN2O1 | 159.576 | 37.1647 | 0.2305 | 4 | 1 | 16 | 36.86 |
CS(=O)(=O)CN=CN=CN | CS(=O)(=O)CN=CN=CN | true | CCCCCCC(C)(C)C | 163.202 | 40.8822 | -0.9962 | 3 | 1 | 19 | 84.88 | |
CCC1=NSN=C1C(C)O | CCc1nsnc1C(C)O | false | CCC1CCCC1C(C)C | c1cnsn1 | 158.226 | 39.9208 | 1.1538 | 4 | 1 | 20 | 46.01 |
CC1C(NO)=NCS1(=O)=O | CC1C(NO)=NCS1(=O)=O | true | CCC1CCC(C)(C)C1C | O=S1(=O)CC=NC1 | 164.186 | 35.606 | -0.8619 | 5 | 2 | 18 | 78.76 |
OC1=CC(Cl)=CC(C=O)=C1 | O=Cc1cc(O)cc(Cl)c1 | false | CCC1CC(C)CC(C)C1 | c1ccccc1 | 156.568 | 38.5043 | 1.8581 | 2 | 1 | 15 | 37.3 |
NC1=NSN=C1CCC#C | C#CCCc1nsnc1N | false | CCCCC1CCCC1C | c1cnsn1 | 153.21 | 41.4754 | 0.6861 | 4 | 1 | 17 | 51.8 |
O=S1(=O)CC(=NN1)C1CN1 | O=S1(=O)CC(C2CN2)=NN1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)CC(C2CN2)=NN1 | 161.186 | 36.1482 | -1.7528 | 4 | 2 | 17 | 80.47 |
NC1=C2C(O)CN2C=C1Cl | Nc1c(Cl)cn2c1C(O)C2 | false | CC1CC2CC(C)C2C1C | c1cc2n(c1)CC2 | 158.588 | 38.8142 | 0.7707 | 3 | 2 | 17 | 51.18 |
CC1(CCC1)ONC(N)=S | CC1(ONC(N)=S)CCC1 | false | CC(C)CCC1(C)CCC1 | C1CCC1 | 160.242 | 43.2621 | 0.6938 | 2 | 2 | 22 | 47.28 |
CN1SC(=O)C2=C1SC=C2 | Cn1sc(=O)c2ccsc21 | false | CC1CC(C)C2CCCC12 | O=c1s[nH]c2sccc12 | 171.246 | 44.943 | 1.6615 | 4 | 0 | 15 | 22 |
[O-][N+](=O)C1=NN=NC=C1Cl | O=[N+]([O-])c1nnncc1Cl | false | CC(C)C1CCCCC1C | c1cnnnc1 | 160.52 | 31.4914 | 0.4332 | 5 | 0 | 11 | 81.81 |
CC1CC(=O)NNS1(=O)=O | CC1CC(=O)NNS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | O=C1CCS(=O)(=O)NN1 | 164.186 | 34.2772 | -1.2708 | 3 | 2 | 18 | 75.27 |
C1NCC1OC1=NSC=C1 | c1cc(OC2CNC2)ns1 | false | C1CCC(CC2CCC2)C1 | c1cc(OC2CNC2)ns1 | 156.21 | 39.3997 | 0.4937 | 4 | 1 | 18 | 34.15 |
CC(=C)C1=C(Cl)C(=N)SN1 | C=C(C)c1[nH]sc(=N)c1Cl | false | CC(C)C1CCC(C)C1C | N=c1cc[nH]s1 | 174.656 | 44.2424 | 2.24217 | 2 | 2 | 17 | 39.64 |
CCC(C=C)C1=NSN=C1 | C=CC(CC)c1cnsn1 | false | CCC(CC)C1CCCC1 | c1cnsn1 | 154.238 | 43.138 | 2.2177 | 3 | 0 | 20 | 25.78 |
COC(C)C1=C(O)SN=C1 | COC(C)c1cnsc1O | false | CCC(C)C1CCCC1C | c1cnsc1 | 159.21 | 39.2028 | 1.5561 | 4 | 1 | 19 | 42.35 |
NCCC#CC1=NN=CS1 | NCCC#Cc1nncs1 | false | CCCCCC1CCCC1 | c1nncs1 | 153.21 | 40.4584 | 0.2384 | 4 | 1 | 17 | 51.8 |
O=S1(=O)CC=NN1CC#N | N#CCN1N=CCS1(=O)=O | false | CCCC1CCCC1(C)C | O=S1(=O)CC=NN1 | 159.17 | 34.5978 | -0.85882 | 4 | 0 | 15 | 73.53 |
CC1(N)CC(C1)S(N)(=O)=O | CC1(N)CC(S(N)(=O)=O)C1 | false | CC1(C)CC(C(C)(C)C)C1 | C1CCC1 | 164.23 | 38.7216 | -0.8453 | 3 | 2 | 22 | 86.18 |
C=C1CNNC(=S)NOC1 | C=C1CNNC(=S)NOC1 | true | CC1CCCC(C)CCC1 | C=C1CNNC(=S)NOC1 | 159.214 | 41.9641 | -0.5435 | 3 | 3 | 19 | 45.32 |
CC1NC(=S)N(C)C2CC12 | CC1NC(=S)N(C)C2CC12 | true | CC1CC(C)C2CC2C1C | S=C1NCC2CC2N1 | 156.254 | 44.8537 | 0.5833 | 1 | 1 | 22 | 15.27 |
NC=C1C=CS(=O)(=O)C1=O | NC=C1C=CS(=O)(=O)C1=O | true | CCC1CCC(C)(C)C1C | C=C1C=CS(=O)(=O)C1=O | 159.166 | 35.3372 | -0.7023 | 4 | 1 | 15 | 77.23 |
ClC1=CC=CC2=C1C=CO2 | Clc1cccc2occc12 | false | CC1CCCC2CCCC12 | c1ccc2occc2c1 | 152.58 | 41.224 | 3.0862 | 1 | 0 | 15 | 13.14 |
O=S1(=O)NC2=NN=CC2=C1 | O=S1(=O)C=C2C=NN=C2N1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)C=C2C=NN=C2N1 | 157.154 | 36.0655 | -0.7988 | 4 | 1 | 13 | 70.89 |
CON1C=CCNNC1=S | CON1C=CCNNC1=S | true | CCC1CCCCCC1C | S=C1NC=CCNN1 | 159.214 | 41.7244 | -0.2438 | 3 | 2 | 19 | 36.53 |
NC(C#C)C1=CC(=N)SN1 | C#CC(N)c1cc(=N)s[nH]1 | false | CCC(C)C1CCC(C)C1 | N=c1cc[nH]s1 | 153.21 | 40.2858 | 0.18867 | 3 | 3 | 17 | 65.66 |
C1CC2=C(C=CO1)N=CS2 | C1=Cc2ncsc2CCO1 | false | C1CCC2CCCC2CC1 | C1=Cc2ncsc2CCO1 | 153.206 | 40.804 | 1.6865 | 3 | 0 | 17 | 22.12 |
CCN1C=CC(C)S1(=O)=O | CCN1C=CC(C)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CC=CN1 | 161.226 | 39.9018 | 0.5539 | 2 | 0 | 21 | 37.38 |
CC1=NSC=C1CCC#N | Cc1nscc1CCC#N | false | CCCCC1CCCC1C | c1cnsc1 | 152.222 | 40.785 | 1.9077 | 3 | 0 | 18 | 36.68 |
O=CS(=O)(=O)C#CCC#N | N#CCC#CS(=O)(=O)C=O | false | CCCCCC(C)(C)CC | 157.15 | 33.6763 | -0.53402 | 4 | 0 | 13 | 75 | |
CN1CC1C#CS(C)(=O)=O | CN1CC1C#CS(C)(=O)=O | true | CC1CC1CCC(C)(C)C | C1CN1 | 159.21 | 39.0378 | -0.6941 | 3 | 0 | 19 | 37.15 |
CC1=C2NC(=O)SN2C=N1 | Cc1ncn2sc(=O)[nH]c12 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2cncn2s1 | 155.182 | 38.4267 | 0.39252 | 4 | 1 | 15 | 50.16 |
NNC(=O)C1=C(Cl)C=CN1 | NNC(=O)c1[nH]ccc1Cl | false | CCC(C)C1CCCC1C | c1cc[nH]c1 | 159.576 | 37.4563 | 0.2716 | 2 | 3 | 16 | 70.91 |
CCC#CC=NNC(N)=S | CCC#CC=NNC(N)=S | true | CCCCCCCC(C)C | 155.226 | 46.4801 | 0.2188 | 2 | 2 | 19 | 50.41 | |
CON(C=NC)S(C)(=O)=O | CN=CN(OC)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 166.202 | 38.1078 | -0.5325 | 4 | 0 | 20 | 58.97 | |
CCC1=C(Cl)C=COC1=N | CCc1c(Cl)ccoc1=N | false | CCC1C(C)CCCC1C | N=c1cccco1 | 157.6 | 38.9507 | 1.97487 | 2 | 1 | 18 | 36.99 |
OC12CNC1CCS2(=O)=O | O=S1(=O)CCC2NCC21O | false | CC1(C)CCC2CCC21C | O=S1(=O)CCC2NCC21 | 163.198 | 35.1443 | -1.5347 | 4 | 2 | 19 | 66.4 |
CCN1NC(=O)SC1=NC | CCn1[nH]c(=O)sc1=NC | false | CCC1CC(C)CC1CC | N=c1[nH][nH]c(=O)s1 | 159.214 | 40.0907 | -0.2117 | 4 | 1 | 19 | 50.15 |
COCC1=C(Cl)C=C(C)N1 | COCc1[nH]c(C)cc1Cl | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 159.616 | 41.2527 | 2.12292 | 1 | 1 | 20 | 25.02 |
CS(=O)(=O)C1=CC(O)=CN1 | CS(=O)(=O)c1cc(O)c[nH]1 | false | CC1CCC(C(C)(C)C)C1 | c1cc[nH]c1 | 161.182 | 35.5673 | 0.1238 | 3 | 2 | 17 | 70.16 |
CCC1=CSC(=NO)N1N | CCc1csc(=NO)n1N | false | CCC1CCC(CC)C1C | N=c1[nH]ccs1 | 159.214 | 39.1869 | 0.1157 | 5 | 2 | 19 | 63.54 |
ON1SC(=O)C2=C1C=CC2 | O=c1sn(O)c2c1CC=C2 | false | CC1CC(C)C2CCCC12 | O=c1s[nH]c2c1CC=C2 | 155.178 | 38.5015 | 0.7164 | 4 | 1 | 15 | 42.23 |
O=S1(=O)CC2CCCC2C1 | O=S1(=O)CC2CCCC2C1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2CCCC2C1 | 160.238 | 39.4848 | 0.8311 | 2 | 0 | 22 | 34.14 |
CC1C2CN(C=O)C(=S)N12 | CC1C2CN(C=O)C(=S)N12 | true | CCC1CC2C(C)C2C1C | S=C1NCC2CN12 | 156.21 | 40.457 | -0.184 | 2 | 0 | 18 | 23.32 |
CC#CC1(N)COS1(=O)=O | CC#CC1(N)COS1(=O)=O | true | CCCC1(C)CCC1(C)C | O=S1(=O)CCO1 | 161.182 | 35.2402 | -0.9753 | 4 | 1 | 17 | 69.39 |
CC=CC1=CSC(=N)N1C | CC=Cc1csc(=N)n1C | false | CCCC1CCC(C)C1C | N=c1[nH]ccs1 | 154.238 | 43.8527 | 1.59917 | 3 | 1 | 20 | 28.78 |
CCC1=C(Cl)C(=O)N=CN1 | CCc1[nH]cnc(=O)c1Cl | false | CCC1CCCC(C)C1C | O=c1cc[nH]cn1 | 158.588 | 39.2457 | 0.9857 | 2 | 1 | 17 | 45.75 |
CN1CCC1S(=O)(=O)CO | CN1CCC1S(=O)(=O)CO | true | CCC(C)(C)C1CCC1C | C1CNC1 | 165.214 | 37.0406 | -0.9874 | 4 | 1 | 21 | 57.61 |
CN=C(N)S(=O)(=O)C=CN | CN=C(N)S(=O)(=O)C=CN | true | CCCC(C)(C)C(C)CC | 163.202 | 39.7936 | -1.2244 | 4 | 2 | 19 | 98.54 | |
CN=C1NC(=NS1)C#CC | CC#Cc1nsc(=NC)[nH]1 | false | CCCC1CCC(CC)C1 | N=c1[nH]cns1 | 153.21 | 40.5037 | 0.3731 | 3 | 1 | 17 | 41.04 |
CN(CC(=C)C=C)C(N)=S | C=CC(=C)CN(C)C(N)=S | false | CCC(C)CC(C)C(C)C | 156.254 | 48.7524 | 0.904 | 1 | 1 | 22 | 29.26 | |
ONC(=S)N1C2CC1C=C2 | ONC(=S)N1C2C=CC1C2 | false | CCC(C)C1C2CCC1C2 | C1=CC2CC1N2 | 156.21 | 40.6922 | 0.2628 | 2 | 2 | 18 | 35.5 |
CC1C(C#C)S(=O)(=O)N1C | C#CC1C(C)N(C)S1(=O)=O | false | CCC1C(C)C(C)C1(C)C | O=S1(=O)CCN1 | 159.21 | 38.7658 | -0.3481 | 2 | 0 | 19 | 37.38 |
CC1=NC(=CS1)C1CCO1 | Cc1nc(C2CCO2)cs1 | false | CC1CCC(C2CCC2)C1 | c1nc(C2CCO2)cs1 | 155.222 | 40.161 | 1.91292 | 3 | 0 | 19 | 22.12 |
OCC#CCC1=CSN=N1 | OCC#CCc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 154.194 | 38.4748 | 0.0763 | 4 | 1 | 16 | 46.01 |
CC=C1C=CC2=CSC=C12 | CC=C1C=Cc2cscc21 | false | CCC1CCC2CCCC12 | C=C1C=Cc2cscc21 | 148.23 | 47.004 | 3.1782 | 1 | 0 | 18 | 0 |
NC1CC2CS(=O)(=O)NC12 | NC1CC2CS(=O)(=O)NC12 | true | CC1CC2CC(C)(C)CC12 | O=S1(=O)CC2CCC2N1 | 162.214 | 36.7929 | -1.3648 | 3 | 2 | 20 | 72.19 |
CC=CC#CS(=O)(=O)NN | CC=CC#CS(=O)(=O)NN | true | CCCCCC(C)(C)CC | 160.198 | 38.8329 | -0.6835 | 3 | 2 | 18 | 72.19 | |
NC(=S)N(N=C)C(=C)C#N | C=NN(C(=C)C#N)C(N)=S | false | CCC(C)C(CC)C(C)C | 154.198 | 42.9264 | 0.18488 | 3 | 1 | 16 | 65.41 | |
O=CNC1=CSC=C1C#N | N#Cc1cscc1NC=O | false | CCCC1CCCC1CC | c1ccsc1 | 152.178 | 38.7207 | 1.18808 | 3 | 1 | 14 | 52.89 |
CC1C2C3CC3S(=O)(=O)C12 | CC1C2C3CC3S(=O)(=O)C12 | true | CC1C2C3CC3C(C)(C)C12 | O=S1(=O)C2CC2C2CC21 | 158.222 | 37.2568 | 0.4378 | 2 | 0 | 20 | 34.14 |
NC1CN(C(N)=S)C(=O)C1 | NC(=S)N1CC(N)CC1=O | false | CC1CC(C)C(C(C)C)C1 | O=C1CCCN1 | 159.214 | 41.0908 | -1.2104 | 3 | 2 | 19 | 72.35 |
NC1(COS(=O)(=O)C1)C#C | C#CC1(N)COS(=O)(=O)C1 | false | CCC1(C)CCC(C)(C)C1 | O=S1(=O)CCCO1 | 161.182 | 35.4902 | -1.3229 | 4 | 1 | 17 | 69.39 |
CN1SC=C2CC=NN=C12 | CN1SC=C2CC=NN=C21 | false | CC1CCC2CCCCC12 | C1=NN=C2NSC=C2C1 | 153.21 | 43.981 | 1.2519 | 4 | 0 | 17 | 27.96 |
O=S1(=O)CC(CN1)=CC#C | C#CC=C1CNS(=O)(=O)C1 | false | CCCC1CCC(C)(C)C1 | C=C1CNS(=O)(=O)C1 | 157.194 | 38.7055 | -0.521 | 2 | 1 | 17 | 46.17 |
CN1CC1S(=O)(=O)C(N)=O | CN1CC1S(=O)(=O)C(N)=O | true | CC1CC1C(C)(C)C(C)C | C1CN1 | 164.186 | 34.9212 | -1.2486 | 4 | 1 | 18 | 80.24 |
CC(C)=CC1=CSC(O)=C1 | CC(C)=Cc1csc(O)c1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 154.234 | 45.3088 | 2.8769 | 2 | 1 | 20 | 20.23 |
CNCC(NC)S(O)(=O)=O | CNCC(NC)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 168.218 | 38.323 | -1.3609 | 4 | 3 | 22 | 78.43 | |
NC1=C(N)N=C(CC=C)S1 | C=CCc1nc(N)c(N)s1 | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 155.226 | 44.8398 | 1.036 | 4 | 2 | 19 | 64.93 |
COC1=C(C=CS1)C1CO1 | COc1sccc1C1CO1 | false | CCC1CCCC1C1CC1 | c1cc(C2CO2)cs1 | 156.206 | 39.564 | 1.828 | 3 | 0 | 18 | 21.76 |
O=S1(=O)COC2COC2C1 | O=S1(=O)COC2COC2C1 | true | CC1(C)CCC2CCC2C1 | O=S1(=O)COC2COC2C1 | 164.182 | 33.2668 | -0.8437 | 4 | 0 | 18 | 52.6 |
CC1CCOS(=O)(=O)OC1 | CC1CCOS(=O)(=O)OC1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)OCCCCO1 | 166.198 | 34.6048 | 0.3042 | 4 | 0 | 20 | 52.6 |
S=C1N2CC2C2CN=CN12 | S=C1N2C=NCC2C2CN12 | false | CC1C2CCCC2C2CC12 | S=C1N2C=NCC2C2CN12 | 153.21 | 42.078 | -0.3184 | 2 | 0 | 17 | 18.61 |
C#CC1OCC2=C1N=CS2 | C#CC1OCc2scnc21 | false | CCC1CCC2CCCC12 | c1nc2c(s1)COC2 | 151.19 | 38.477 | 1.3476 | 3 | 0 | 15 | 22.12 |
CN=CN(O)C(=S)N(C)C | CN=CN(O)C(=S)N(C)C | true | CCCC(C)C(C)C(C)C | 161.23 | 44.3265 | 0.1822 | 3 | 1 | 21 | 39.07 | |
CC(=O)C1=CC=CC(Cl)=C1 | CC(=O)c1cccc(Cl)c1 | false | CC1CCCC(C(C)C)C1 | c1ccccc1 | 154.596 | 41.4565 | 2.5426 | 1 | 0 | 17 | 17.07 |
CC(C)OC1=NSN=C1N | CC(C)Oc1nsnc1N | false | CC(C)CC1CCCC1C | c1cnsn1 | 159.214 | 40.0854 | 0.9075 | 5 | 1 | 19 | 61.03 |
CC12CC1NC1=NSN=C21 | CC12CC1Nc1nsnc12 | false | CC12CC1CC1CCCC12 | C1C2Nc3nsnc3C12 | 153.21 | 39.2887 | 0.9936 | 4 | 1 | 17 | 37.81 |
OCS(=O)(=O)CNCC=C | C=CCNCS(=O)(=O)CO | false | CCCCCC(C)(C)CC | 165.214 | 39.0723 | -0.9159 | 4 | 2 | 21 | 66.4 | |
CC(O)C1CC1S(C)(=O)=O | CC(O)C1CC1S(C)(=O)=O | true | CC(C)C1CC1C(C)(C)C | C1CC1 | 164.226 | 38.4196 | -0.1997 | 3 | 1 | 22 | 54.37 |
CCN1C=CSC1=NNC | CCn1ccsc1=NNC | false | CCCC1CCCC1CC | N=c1[nH]ccs1 | 157.242 | 42.6057 | 0.6046 | 4 | 1 | 21 | 29.32 |
CCOC1=NS(=O)(=O)C=N1 | CCOC1=NS(=O)(=O)C=N1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)C=NC=N1 | 162.17 | 36.4728 | -0.2494 | 4 | 0 | 16 | 68.09 |
C#CC1=CC=C(S1)N1CC1 | C#Cc1ccc(N2CC2)s1 | false | CCC1CCC(C2CC2)C1 | c1csc(N2CC2)c1 | 149.218 | 44.467 | 1.5494 | 2 | 0 | 17 | 3.01 |
ON1C2CCC2NNC1=S | ON1C(=S)NNC2CCC21 | false | CC1CCC2CCC2C1C | S=C1NNC2CCC2N1 | 159.214 | 39.3049 | -0.3987 | 3 | 3 | 19 | 47.53 |
C1CC=C(C1)C1=CC=CS1 | C1=C(c2cccs2)CCC1 | false | C1CCC(C2CCCC2)C1 | C1=C(c2cccs2)CCC1 | 150.246 | 46.147 | 3.3154 | 1 | 0 | 20 | 0 |
CON1C(=N)SC(C)=C1N | COn1c(N)c(C)sc1=N | false | CCC1C(C)CC(C)C1C | N=c1[nH]ccs1 | 159.214 | 39.8171 | -0.02191 | 5 | 2 | 19 | 64.03 |
CC(CC1=CSN=N1)=NO | CC(Cc1csnn1)=NO | false | CCC(C)CC1CCCC1 | c1csnn1 | 157.198 | 38.5085 | 0.9307 | 5 | 1 | 17 | 58.37 |
CNC1=C(OC=C1Cl)C=C | C=Cc1occ(Cl)c1NC | false | CCC1CCC(C)C1CC | c1ccoc1 | 157.6 | 43.3557 | 2.6177 | 2 | 1 | 18 | 25.17 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.