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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1=C2C=CC=CC2=NS1 | Nc1snc2ccccc12 | false | CC1CCC2CCCCC12 | c1ccc2nscc2c1 | 150.206 | 44.0324 | 1.8785 | 3 | 1 | 16 | 38.91 |
O=S1(=O)CC=CC=CCO1 | O=S1(=O)CC=CC=CCO1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CC=CC=CCO1 | 160.194 | 38.0188 | 0.4588 | 3 | 0 | 18 | 43.37 |
CNC(=S)N1CCCC=N1 | CNC(=S)N1CCCC=N1 | true | CCC(C)C1CCCCC1 | C1=NNCCC1 | 157.242 | 46.0897 | 0.5723 | 2 | 1 | 21 | 27.63 |
ON=C1C=CN=CC(Cl)=C1 | ON=c1ccncc(Cl)c1 | false | CCC1CCCCC(C)C1 | N=c1cccncc1 | 156.572 | 36.5965 | 1.0249 | 3 | 1 | 15 | 45.48 |
CC1=NN2SC=C(O)C2=N1 | Cc1nc2c(O)csn2n1 | false | CC1CC2CCC(C)C2C1 | c1nc2ccsn2n1 | 155.182 | 37.2658 | 0.80482 | 5 | 1 | 15 | 50.42 |
O=S1(=O)CCC2COC1C2 | O=S1(=O)CCC2COC1C2 | true | CC1(C)CCC2CCC1C2 | O=S1(=O)CCC2COC1C2 | 162.21 | 36.2508 | 0.1675 | 3 | 0 | 20 | 43.37 |
COC1=CC(OC)=C(C)S1 | COc1cc(OC)c(C)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 158.222 | 42.16 | 2.07372 | 3 | 0 | 20 | 18.46 |
CC1C2NCS(=O)(=O)NC12 | CC1C2NCS(=O)(=O)NC12 | true | CC1C2CCC(C)(C)CC12 | O=S1(=O)CNC2CC2N1 | 162.214 | 36.7982 | -1.1466 | 3 | 2 | 20 | 58.2 |
CCC1=C(C=O)C(=O)NS1 | CCc1s[nH]c(=O)c1C=O | false | CCC1CCC(C)C1CC | O=c1ccs[nH]1 | 157.194 | 39.7052 | 0.8113 | 3 | 1 | 17 | 49.93 |
NN=CCCCS(O)(=O)=O | NN=CCCCS(=O)(=O)O | false | CCCCCCC(C)(C)C | 166.202 | 38.329 | -0.4011 | 4 | 2 | 20 | 92.75 | |
ClC1=CN(N=C1)C(=N)C#C | C#CC(=N)n1cc(Cl)cn1 | false | CCC(C)C1CCC(C)C1 | c1cn[nH]c1 | 153.572 | 39.1947 | 0.99507 | 3 | 1 | 14 | 41.67 |
CC(N)C1=CSC(CO)=N1 | CC(N)c1csc(CO)n1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 158.226 | 40.6392 | 0.6551 | 4 | 2 | 20 | 59.14 |
NC(=S)N1CCNCC1=O | NC(=S)N1CCNCC1=O | true | CC(C)C1CCCCC1C | O=C1CNCCN1 | 159.214 | 41.3681 | -1.3382 | 3 | 2 | 19 | 58.36 |
CN=CNC1=CSC(C)=N1 | CN=CNc1csc(C)n1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 155.226 | 44.8897 | 1.52152 | 3 | 1 | 19 | 37.28 |
CC1=NN2SC=CC2=NO1 | CC1=NN2SC=CC2=NO1 | true | CC1CCC2CCCC2C1 | C1=CC2=NOC=NN2S1 | 155.182 | 40.199 | 1.141 | 5 | 0 | 15 | 37.19 |
COC1=CC2=C(CC=C2)S1 | COc1cc2c(s1)CC=C2 | false | CCC1CC2CCCC2C1 | C1=Cc2ccsc2C1 | 152.218 | 43.609 | 2.326 | 2 | 0 | 18 | 9.23 |
COCC1=CC=C(CN)S1 | COCc1ccc(CN)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 157.238 | 42.9234 | 1.3532 | 3 | 1 | 21 | 35.25 |
ON1C2CCC2CNC1=S | ON1C(=S)NCC2CCC21 | false | CC1CCC2CCC2C1C | S=C1NCC2CCC2N1 | 158.226 | 40.7382 | 0.3443 | 2 | 2 | 20 | 35.5 |
CNN(C)S(=O)(=O)C#CC | CC#CS(=O)(=O)N(C)NC | false | CCCC(C)(C)C(C)CC | 162.214 | 39.1925 | -0.6368 | 3 | 1 | 20 | 49.41 | |
CN(CCS(C)(=O)=O)C=N | CN(C=N)CCS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 164.23 | 41.1245 | -0.43013 | 3 | 1 | 22 | 61.23 | |
CC1CC2=C(SN=C2)C=C1 | CC1C=Cc2sncc2C1 | false | CC1CCC2CCCC2C1 | C1=Cc2sncc2CC1 | 151.234 | 44.016 | 2.3485 | 2 | 0 | 19 | 12.89 |
CC1CCC1(C)S(O)(=O)=O | CC1CCC1(C)S(=O)(=O)O | false | CC1CCC1(C)C(C)(C)C | C1CCC1 | 164.226 | 38.3516 | 1.0628 | 2 | 1 | 22 | 54.37 |
C=CN=C1NC(=S)NC1=O | C=CN=C1NC(=S)NC1=O | true | CCCC1CC(C)CC1C | N=C1NC(=S)NC1=O | 155.182 | 41.5084 | -0.4673 | 3 | 2 | 15 | 53.49 |
NC(=S)NN=CC1CC1O | NC(=S)NN=CC1CC1O | true | CC(C)CCCC1CC1C | C1CC1 | 159.214 | 42.5269 | -0.8138 | 3 | 3 | 19 | 70.64 |
O=CC1=NSC(=N1)N1CC1 | O=Cc1nsc(N2CC2)n1 | false | CCC1CCC(C2CC2)C1 | c1nsc(N2CC2)n1 | 155.182 | 37.5095 | 0.1706 | 5 | 0 | 15 | 45.86 |
CC1NS(=O)(=O)N(C)C1=C | C=C1C(C)NS(=O)(=O)N1C | false | CC1CC(C)(C)C(C)C1C | C=C1CNS(=O)(=O)N1 | 162.214 | 38.4205 | -0.3316 | 2 | 1 | 20 | 49.41 |
C1NC11CCC2=NSN=C12 | C1CC2(CN2)c2nsnc21 | false | C1CC2CCC3(CC3)C2C1 | C1CC2(CN2)c2nsnc21 | 153.21 | 37.9107 | 0.2828 | 4 | 1 | 17 | 47.72 |
NCC=CNS(=O)(=O)CN | NCC=CNS(=O)(=O)CN | true | CCCCCC(C)(C)CC | 165.218 | 39.3043 | -1.7056 | 4 | 3 | 21 | 98.21 | |
CCC1=C(Cl)C(=O)NN=N1 | CCc1nn[nH]c(=O)c1Cl | false | CCC1CCCC(C)C1C | O=c1ccnn[nH]1 | 159.576 | 37.0407 | 0.3807 | 3 | 1 | 16 | 58.64 |
C=CC1=COC2=CSC=C12 | C=Cc1coc2cscc12 | false | CCC1CCC2CCCC12 | c1cc2cscc2o1 | 150.202 | 44.182 | 3.1373 | 2 | 0 | 16 | 13.14 |
CC1NC1CC1=CSC=C1 | CC1NC1Cc1ccsc1 | false | CC1CC1CC1CCCC1 | c1cc(CC2CN2)cs1 | 153.25 | 44.4087 | 1.6509 | 2 | 1 | 21 | 21.94 |
CC1CCC(N)S(=O)(=O)O1 | CC1CCC(N)S(=O)(=O)O1 | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CCCCO1 | 165.214 | 36.6762 | -0.2001 | 4 | 1 | 21 | 69.39 |
NCC(=C)N1C=C(Cl)C=N1 | C=C(CN)n1cc(Cl)cn1 | false | CCC(C)C1CCC(C)C1 | c1cn[nH]c1 | 157.604 | 41.6214 | 0.9659 | 3 | 1 | 18 | 43.84 |
CN1C(C#C)C(=O)NC1=S | C#CC1C(=O)NC(=S)N1C | false | CCC1C(C)CC(C)C1C | O=C1CNC(=S)N1 | 154.194 | 41.1247 | -0.6653 | 2 | 1 | 16 | 32.34 |
N=C1NC2CC2CS1(=O)=O | N=C1NC2CC2CS1(=O)=O | true | CC1CC2CC2CC1(C)C | N=C1NC2CC2CS1(=O)=O | 160.198 | 36.5442 | -0.67233 | 3 | 2 | 18 | 70.02 |
N#CC1NC1C1=CSN=N1 | N#CC1NC1c1csnn1 | false | CCC1CC1C1CCCC1 | c1snnc1C1CN1 | 152.182 | 35.1867 | 0.07458 | 5 | 1 | 14 | 71.51 |
CC1COCS(=O)(=O)C1C | CC1COCS(=O)(=O)C1C | true | CC1CCCC(C)(C)C1C | O=S1(=O)CCCOC1 | 164.226 | 38.3648 | 0.4135 | 3 | 0 | 22 | 43.37 |
CC1=NSC(CC=O)=C1O | Cc1nsc(CC=O)c1O | false | CCCC1CCC(C)C1C | c1cnsc1 | 157.194 | 38.2838 | 0.89852 | 4 | 1 | 17 | 50.19 |
CNCC(=O)NS(C)(=O)=O | CNCC(=O)NS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 166.202 | 36.9132 | -1.7184 | 4 | 2 | 20 | 75.27 | |
C=C1NS(=O)(=O)COC1=C | C=C1NS(=O)(=O)COC1=C | true | CC1CCC(C)(C)CC1C | C=C1NS(=O)(=O)COC1=C | 161.182 | 36.2875 | -0.0791 | 3 | 1 | 17 | 55.4 |
CC(=C)C(O)CNC(N)=S | C=C(C)C(O)CNC(N)=S | false | CC(C)CCC(C)C(C)C | 160.242 | 45.6089 | -0.2434 | 2 | 3 | 22 | 58.28 | |
NCC(=C)C1CNS1(=O)=O | C=C(CN)C1CNS1(=O)=O | false | CCC(C)C1CCC1(C)C | O=S1(=O)CCN1 | 162.214 | 38.9049 | -1.1971 | 3 | 2 | 20 | 72.19 |
CCC1(CC1)OS(C)(=O)=O | CCC1(OS(C)(=O)=O)CC1 | false | CCC1(CC(C)(C)C)CC1 | C1CC1 | 164.226 | 38.1848 | 0.9052 | 3 | 0 | 22 | 43.37 |
CC=NN1C(C)CNC1=S | CC=NN1C(=S)NCC1C | false | CCCC1C(C)CCC1C | S=C1NCCN1 | 157.242 | 46.0677 | 0.5707 | 2 | 1 | 21 | 27.63 |
OC12CC1CNC(=S)NC2 | OC12CNC(=S)NCC1C2 | false | CC1CCC2CC2(C)CC1 | S=C1NCC2CC2CN1 | 158.226 | 41.6602 | -0.7849 | 2 | 3 | 20 | 44.29 |
OC1=C(Cl)C2=C(CC=C2)S1 | Oc1sc2c(c1Cl)C=CC2 | false | CC1CC2CCCC2C1C | C1=Cc2ccsc2C1 | 172.636 | 43.7318 | 2.6764 | 2 | 1 | 15 | 20.23 |
CC(=O)NS(=O)(=O)CC=C | C=CCS(=O)(=O)NC(C)=O | false | CCCC(C)(C)CC(C)C | 163.198 | 37.8005 | -0.3617 | 3 | 1 | 19 | 63.24 | |
CON(C(C)=C)C(=S)NN | C=C(C)N(OC)C(=S)NN | false | CCC(C)C(CC)C(C)C | 161.23 | 43.5831 | 0.1316 | 3 | 2 | 21 | 50.52 | |
O1C=CC(=C1)C1=CSN=C1 | c1cc(-c2cnsc2)co1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2cnsc2)co1 | 151.19 | 39.816 | 2.4031 | 3 | 0 | 15 | 26.03 |
NC1=CN(CC#C)C=C1Cl | C#CCn1cc(N)c(Cl)c1 | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 154.6 | 42.6874 | 1.3569 | 2 | 1 | 17 | 30.95 |
CNC1=C(SC=C1O)C=C | C=Cc1scc(O)c1NC | false | CCC1CCC(C)C1CC | c1ccsc1 | 155.222 | 45.6215 | 2.1384 | 3 | 2 | 19 | 32.26 |
CC1=NNC(=S)NC1(C)C | CC1=NNC(=S)NC1(C)C | true | CC1CCC(C)C(C)(C)C1 | S=C1NCC=NN1 | 157.242 | 46.0574 | 0.6186 | 2 | 2 | 21 | 36.42 |
O=S1(=O)C=CC2(NC12)C#N | N#CC12C=CS(=O)(=O)C1N2 | false | CCC12CCC(C)(C)C1C2 | O=S1(=O)C=CC2NC21 | 156.166 | 33.3275 | -0.87982 | 4 | 1 | 14 | 79.87 |
OS(=O)(=O)C1CCC=CC1 | O=S(=O)(O)C1CC=CCC1 | false | CC(C)(C)C1CCCCC1 | C1=CCCCC1 | 162.21 | 38.3276 | 0.9829 | 2 | 1 | 20 | 54.37 |
NC1C2NCS(=O)(=O)OC12 | NC1C2NCS(=O)(=O)OC12 | true | CC1C2CCC(C)(C)CC12 | O=S1(=O)CNC2CC2O1 | 164.186 | 33.5589 | -2.0284 | 5 | 2 | 18 | 81.42 |
CC1=NC=NC2=CSN=C12 | Cc1ncnc2csnc12 | false | CC1CCCC2CCCC12 | c1ncc2nscc2n1 | 151.194 | 39.947 | 1.39472 | 4 | 0 | 15 | 38.67 |
CCCC1=CSN(O)C1=O | CCCc1csn(O)c1=O | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 159.21 | 39.7585 | 1.0996 | 4 | 1 | 19 | 42.23 |
CC(=C)CC1=CNSC1=N | C=C(C)Cc1c[nH]sc1=N | false | CC(C)CC1CCCC1C | N=c1cc[nH]s1 | 154.238 | 43.0424 | 1.67427 | 2 | 2 | 20 | 39.64 |
CC(=CC1=CN=CS1)C#C | C#CC(C)=Cc1cncs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 149.218 | 44.598 | 2.1796 | 2 | 0 | 17 | 12.89 |
CC1=NN=C(S1)C(=C)C#C | C#CC(=C)c1nnc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1nncs1 | 150.206 | 42.513 | 1.49292 | 3 | 0 | 16 | 25.78 |
O=CNC1=CSC(=C1)C#N | N#Cc1cc(NC=O)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 152.178 | 38.7207 | 1.18808 | 3 | 1 | 14 | 52.89 |
CC1=CC=C(NCC#C)S1 | C#CCNc1ccc(C)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 151.234 | 46.3787 | 2.10162 | 2 | 1 | 19 | 12.03 |
C=CC1NS(=O)(=O)C1C=C | C=CC1NS(=O)(=O)C1C=C | true | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 159.21 | 40.0255 | 0.0286 | 2 | 1 | 19 | 46.17 |
CC1=C2C=CSN2C(=O)S1 | Cc1sc(=O)n2sccc12 | false | CC1CC(C)C2CCCC12 | O=c1scc2ccsn12 | 171.246 | 44.158 | 1.73092 | 4 | 0 | 15 | 21.48 |
ClC1=CNC2=C1OC1CC21 | Clc1c[nH]c2c1OC1CC21 | false | CC1CCC2C1CC1CC12 | c1cc2c([nH]1)C1CC1O2 | 155.584 | 37.5767 | 1.9164 | 1 | 1 | 16 | 25.02 |
CC1(N)CCC1S(O)(=O)=O | CC1(N)CCC1S(=O)(=O)O | false | CC(C)(C)C1CCC1(C)C | C1CCC1 | 165.214 | 37.163 | -0.246 | 3 | 2 | 21 | 80.39 |
CC12CNS(=O)(=O)C1CO2 | CC12CNS(=O)(=O)C1CO2 | true | CC1(C)CCC2(C)CCC12 | O=S1(=O)NCC2OCC21 | 163.198 | 35.0675 | -0.9231 | 3 | 1 | 19 | 55.4 |
OC1CNCCCS1(=O)=O | O=S1(=O)CCCNCC1O | false | CC1CCCCCC1(C)C | O=S1(=O)CCCNCC1 | 165.214 | 37.2803 | -1.2871 | 4 | 2 | 21 | 66.4 |
CC1=C2C=C(O)SC2=NN1 | Cc1[nH]nc2sc(O)cc12 | false | CC1CC2CCC(C)C2C1 | c1cc2c[nH]nc2s1 | 154.194 | 40.3725 | 1.63842 | 3 | 2 | 16 | 48.91 |
CCN=C1NC(=O)N(C)S1 | CCN=c1[nH]c(=O)n(C)s1 | false | CCCC1CC(C)C(C)C1 | N=c1[nH]c(=O)[nH]s1 | 159.214 | 40.0147 | -0.3045 | 4 | 1 | 19 | 50.15 |
CCC1CC2=C(N1)SC=C2 | CCC1Cc2ccsc2N1 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)NCC2 | 153.25 | 45.7247 | 2.4947 | 2 | 1 | 21 | 12.03 |
CC(N)=C(C#N)S(N)(=O)=O | CC(N)=C(C#N)S(N)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 161.186 | 35.6076 | -1.01132 | 4 | 2 | 17 | 109.97 | |
OC1C2C=CNS(=O)(=O)C12 | O=S1(=O)NC=CC2C(O)C21 | false | CC1C2CCCC(C)(C)C12 | O=S1(=O)NC=CC2CC21 | 161.182 | 34.4803 | -1.2076 | 3 | 2 | 17 | 66.4 |
COC(=C)C#CS(C)(=O)=O | C=C(C#CS(C)(=O)=O)OC | false | CCC(C)CCC(C)(C)C | 160.194 | 38.7688 | 0.152 | 3 | 0 | 18 | 43.37 | |
NC1=NSN=C1C(=C)C=O | C=C(C=O)c1nsnc1N | false | CCC(C)C1CCCC1C | c1cnsn1 | 155.182 | 39.4194 | 0.3324 | 5 | 1 | 15 | 68.87 |
COCC1=CN=C(S1)C#C | C#Cc1ncc(COC)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 153.206 | 40.762 | 1.2708 | 3 | 0 | 17 | 22.12 |
CS(=O)(=O)C1CCN2CC12 | CS(=O)(=O)C1CCN2CC12 | true | CC(C)(C)C1CCC2CC21 | C1CC2CN2C1 | 161.226 | 38.6098 | -0.5125 | 3 | 0 | 21 | 37.15 |
NC(CO)(C#C)S(N)(=O)=O | C#CC(N)(CO)S(N)(=O)=O | false | CCC(C)(CC)C(C)(C)C | 164.186 | 35.9444 | -2.4446 | 4 | 3 | 18 | 106.41 | |
C#CC1=CCC2=C1C=CS2 | C#CC1=CCc2sccc21 | false | CCC1CCC2CCCC12 | C1=Cc2ccsc2C1 | 146.214 | 44.833 | 2.3208 | 1 | 0 | 16 | 0 |
CNCC1=C(N=NS1)C#C | C#Cc1nnsc1CNC | false | CCCC1CCCC1CC | c1csnn1 | 153.21 | 40.6077 | 0.2388 | 4 | 1 | 17 | 37.81 |
NC(=C)C1=C(Cl)C(Cl)=CS1 | C=C(N)c1scc(Cl)c1Cl | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 194.086 | 47.5604 | 2.9843 | 2 | 1 | 15 | 26.02 |
O=CC1CCC2=C1SN=N2 | O=CC1CCc2nnsc21 | false | CCC1CCC2CCCC12 | C1Cc2nnsc2C1 | 154.194 | 37.035 | 0.7668 | 4 | 0 | 16 | 42.85 |
CC1=NC(=CS1)C(N)C#C | C#CC(N)c1csc(C)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 152.222 | 42.6124 | 1.08452 | 3 | 1 | 18 | 38.91 |
CC1OCCC1S(C)(=O)=O | CC1OCCC1S(C)(=O)=O | true | CC1CCCC1C(C)(C)C | C1CCOC1 | 164.226 | 38.6628 | 0.2084 | 3 | 0 | 22 | 43.37 |
CCOC1=C2NCC2=CS1 | CCOc1scc2c1NC2 | false | CCCC1CCC2CCC12 | c1scc2c1CN2 | 155.222 | 42.8147 | 2.0723 | 3 | 1 | 19 | 21.26 |
C1C2CC3=C(SN=C3)C1N2 | c1nsc2c1CC1CC2N1 | false | C1CC2CC3CC(C3)C2C1 | c1nsc2c1CC1CC2N1 | 152.222 | 40.0997 | 1.1022 | 3 | 1 | 18 | 24.92 |
CC1=CN2SC(=O)N=C2C1 | CC1=Cn2sc(=O)nc2C1 | false | CC1CC2CC(C)CC2C1 | O=c1nc2n(s1)C=CC2 | 154.194 | 40.025 | 0.7217 | 4 | 0 | 16 | 34.89 |
C=CC=NN1C=CSC1=O | C=CC=Nn1ccsc1=O | false | CCCCC1CCCC1C | O=c1[nH]ccs1 | 154.194 | 42.666 | 0.9297 | 4 | 0 | 16 | 34.36 |
CC1=CC2=C(C1)SC(C)=C2 | CC1=Cc2cc(C)sc2C1 | false | CC1CC2CC(C)CC2C1 | C1=Cc2ccsc2C1 | 150.246 | 46.411 | 3.01592 | 1 | 0 | 20 | 0 |
CCNC1=CC(Cl)=CN1N | CCNc1cc(Cl)cn1N | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 159.62 | 43.7561 | 1.2871 | 3 | 2 | 20 | 42.98 |
COC1CS(=O)(=O)OC1=C | C=C1OS(=O)(=O)CC1OC | false | CCC1CC(C)(C)CC1C | C=C1CCS(=O)(=O)O1 | 164.182 | 34.8088 | -0.1249 | 4 | 0 | 18 | 52.6 |
CC(CN)C1=NNC(=O)S1 | CC(CN)c1n[nH]c(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ncs1 | 159.214 | 40.2041 | -0.1064 | 4 | 2 | 19 | 71.77 |
CC(O)(CN)C1=CN=CS1 | CC(O)(CN)c1cncs1 | false | CCC(C)(C)C1CCCC1 | c1cscn1 | 158.226 | 40.7392 | 0.3093 | 4 | 2 | 20 | 59.14 |
CC1=CN=C(CCC=O)S1 | Cc1cnc(CCC=O)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 155.222 | 41.236 | 1.58302 | 3 | 0 | 19 | 29.96 |
ON=CC1=CNS(=O)(=O)C1 | O=S1(=O)CC(C=NO)=CN1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=CN1 | 162.17 | 35.284 | -0.7367 | 4 | 2 | 16 | 78.76 |
ON=C1CCC2=NSN=C12 | ON=C1CCc2nsnc21 | false | CCC1CCC2CCCC12 | N=C1CCc2nsnc21 | 155.182 | 36.5535 | 0.6626 | 5 | 1 | 15 | 58.37 |
CCN1N=C(C)SC1=NO | CCn1nc(C)sc1=NO | false | CCC1CC(C)CC1CC | N=c1[nH]ncs1 | 159.214 | 37.8645 | 0.56282 | 5 | 1 | 19 | 50.41 |
CC1(COS1(=O)=O)C1CO1 | CC1(C2CO2)COS1(=O)=O | false | CC1(C)CCC1(C)C1CC1 | O=S1(=O)OCC1C1CO1 | 164.182 | 33.0168 | -0.4961 | 4 | 0 | 18 | 55.9 |
CC1N=C2SC=NN2C1C | CC1N=C2SC=NN2C1C | true | CC1CC2CCCC2C1C | C1=NN2CCN=C2S1 | 155.226 | 44.281 | 1.1251 | 4 | 0 | 19 | 27.96 |
CCOC1=C(OC)SC=C1 | CCOc1ccsc1OC | false | CCCC1CCCC1CC | c1ccsc1 | 158.222 | 42.04 | 2.1554 | 3 | 0 | 20 | 18.46 |
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