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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=S1(=O)COC(C=C1)C#N | N#CC1C=CS(=O)(=O)CO1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)C=CCOC1 | 159.166 | 33.4128 | -0.20522 | 4 | 0 | 15 | 67.16 |
COC1=C(C)S(=O)(=O)OC1 | COC1=C(C)S(=O)(=O)OC1 | true | CCC1CCC(C)(C)C1C | O=S1(=O)C=CCO1 | 164.182 | 34.5808 | 0.2243 | 4 | 0 | 18 | 52.6 |
NC(=O)C(=C)CS(N)(=O)=O | C=C(CS(N)(=O)=O)C(N)=O | false | CC(C)C(C)CC(C)(C)C | 164.186 | 36.3086 | -1.6836 | 3 | 2 | 18 | 103.25 | |
CC1C2NS(=O)(=O)C1C2O | CC1C2NS(=O)(=O)C1C2O | true | CC1C2CC(C)(C)C1C2C | O=S1(=O)NC2CC1C2 | 163.198 | 34.8023 | -1.3328 | 3 | 2 | 19 | 66.4 |
ClC1=CSC2=C1C(=C)OC2 | C=C1OCc2scc(Cl)c21 | false | CC1CCC2CCC(C)C12 | C=C1OCc2sccc21 | 172.636 | 43.152 | 2.9024 | 2 | 0 | 15 | 9.23 |
CC1C2CC2C2=C1SN=C2 | CC1c2sncc2C2CC12 | false | CC1C2CCCC2C2CC12 | c1nsc2c1C1CC1C2 | 151.234 | 41.377 | 2.3637 | 2 | 0 | 19 | 12.89 |
CC1OC1C1CS(=O)(=O)O1 | CC1OC1C1CS(=O)(=O)O1 | true | CC1CC1C1CC(C)(C)C1 | O=S1(=O)CC(C2CO2)O1 | 164.182 | 32.9948 | -0.4977 | 4 | 0 | 18 | 55.9 |
CC1=NN2CC(=O)N=C2S1 | CC1=NN2CC(=O)N=C2S1 | true | CC1CC2CC(C)CC2C1 | O=C1CN2N=CSC2=N1 | 155.182 | 39.848 | 0.2648 | 4 | 0 | 15 | 45.03 |
CC(C)NC1=C(N)C=CS1 | CC(C)Nc1sccc1N | false | CC(C)CC1CCCC1C | c1ccsc1 | 156.254 | 47.4901 | 2.1506 | 3 | 2 | 22 | 38.05 |
COS(=O)(=O)C=CC(C)C | COS(=O)(=O)C=CC(C)C | true | CCC(C)(C)CCC(C)C | 164.226 | 39.9068 | 1.1323 | 3 | 0 | 22 | 43.37 | |
CC1N(C)S(=O)(=O)C=C1N | CC1C(N)=CS(=O)(=O)N1C | false | CC1CC(C)(C)C(C)C1C | O=S1(=O)C=CCN1 | 162.214 | 38.4152 | -0.5498 | 3 | 1 | 20 | 63.4 |
O=C1CC=C2NC(=S)NC12 | O=C1CC=C2NC(=S)NC12 | true | CC1CC2CCC(C)C2C1 | O=C1CC=C2NC(=S)NC12 | 154.194 | 40.3644 | -0.3106 | 2 | 2 | 16 | 41.13 |
O=S1(=O)NNC(CO1)C#C | C#CC1COS(=O)(=O)NN1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)NNCCO1 | 162.17 | 33.7642 | -1.6426 | 4 | 2 | 16 | 67.43 |
C=CC1C=CC2=C1SN=N2 | C=CC1C=Cc2nnsc21 | false | CCC1CCC2CCCC12 | C1=Cc2nnsc2C1 | 150.206 | 41.881 | 1.8345 | 3 | 0 | 16 | 25.78 |
CC(C=C)N1CS(=O)(=O)C1 | C=CC(C)N1CS(=O)(=O)C1 | false | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CNC1 | 161.226 | 40.1518 | 0.2063 | 3 | 0 | 21 | 37.38 |
CC#CC1=NN(N)C=C1Cl | CC#Cc1nn(N)cc1Cl | false | CCCC1CC(C)CC1C | c1cn[nH]c1 | 155.588 | 39.9394 | 0.6217 | 3 | 1 | 16 | 43.84 |
CC1CCN(C)NC(=S)N1 | CC1CCN(C)NC(=S)N1 | true | CC1CCC(C)CC(C)C1 | S=C1NCCCNN1 | 159.258 | 45.5784 | 0.0895 | 2 | 2 | 23 | 27.3 |
CCC1=NSC(C=NN)=C1 | CCc1cc(C=NN)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 155.226 | 43.2734 | 0.9981 | 4 | 1 | 19 | 51.27 |
OCC1=NN=C(CC=C)S1 | C=CCc1nnc(CO)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 156.21 | 39.7328 | 0.7589 | 4 | 1 | 18 | 46.01 |
O=CC1NC1C1=CSN=N1 | O=CC1NC1c1csnn1 | false | CCC1CC1C1CCCC1 | c1snnc1C1CN1 | 155.182 | 35.6377 | -0.2501 | 5 | 1 | 15 | 64.79 |
CC1=CSC(CC2CN2)=C1 | Cc1csc(CC2CN2)c1 | false | CC1CCC(CC2CC2)C1 | c1csc(CC2CN2)c1 | 153.25 | 44.5507 | 1.57082 | 2 | 1 | 21 | 21.94 |
NC1CCCN(C1)C(N)=S | NC(=S)N1CCCC(N)C1 | false | CC1CCCC(C(C)C)C1 | C1CCNCC1 | 159.258 | 45.5678 | -0.3469 | 2 | 2 | 23 | 55.28 |
CN1CC2(CN)CN2C1=S | CN1CC2(CN)CN2C1=S | true | CCC12CC(C)C(C)C1C2 | S=C1NCC2CN12 | 157.242 | 43.7194 | -0.7702 | 2 | 1 | 21 | 32.27 |
COC=C(C)C1=NSN=C1 | COC=C(C)c1cnsn1 | false | CCCC(C)C1CCCC1 | c1cnsn1 | 156.21 | 40.569 | 1.5453 | 4 | 0 | 18 | 35.01 |
O=S1(=O)CC(NN1)C1CO1 | O=S1(=O)CC(C2CO2)NN1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)CC(C2CO2)NN1 | 164.186 | 33.5862 | -1.8086 | 4 | 2 | 18 | 70.73 |
CC1(CO)CN1NC(N)=S | CC1(CO)CN1NC(N)=S | true | CCC1(C)CC1CC(C)C | C1CN1 | 161.23 | 42.1179 | -1.1988 | 3 | 3 | 21 | 61.29 |
CCC1CS(=O)(=O)C1C=O | CCC1CS(=O)(=O)C1C=O | true | CCC1CC(C)(C)C1CC | O=S1(=O)CCC1 | 162.21 | 37.4198 | 0.0085 | 3 | 0 | 20 | 51.21 |
COC(=C)CN(C)C(N)=S | C=C(CN(C)C(N)=S)OC | false | CCC(C)CC(C)C(C)C | 160.242 | 45.5644 | 0.3219 | 2 | 1 | 22 | 38.49 | |
CC(C)C1CN(O)S1(=O)=O | CC(C)C1CN(O)S1(=O)=O | true | CC(C)C1CC(C)C1(C)C | O=S1(=O)CCN1 | 165.214 | 36.0383 | 0.0456 | 3 | 1 | 21 | 57.61 |
CN(C(N)=S)C1=COC=N1 | CN(C(N)=S)c1cocn1 | false | CC(C)C(C)C1CCCC1 | c1cocn1 | 157.198 | 41.6914 | 0.3544 | 3 | 1 | 17 | 55.29 |
O=C1CC2CC(C1)S2(=O)=O | O=C1CC2CC(C1)S2(=O)=O | true | CC1CC2CC(C1)C2(C)C | O=C1CC2CC(C1)S2(=O)=O | 160.194 | 35.3538 | -0.095 | 3 | 0 | 18 | 51.21 |
CC(=C)C(O)C1=NN=CS1 | C=C(C)C(O)c1nncs1 | false | CC(C)C(C)C1CCCC1 | c1nncs1 | 156.21 | 39.6828 | 1.1476 | 4 | 1 | 18 | 46.01 |
CC1=CC(CCCN)=CS1 | Cc1cc(CCCN)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 155.266 | 46.4314 | 1.94782 | 2 | 1 | 23 | 26.02 |
CCCN1CCNNC1=S | CCCN1CCNNC1=S | true | CCCC1CCCCC1C | S=C1NCCNN1 | 159.258 | 45.6004 | 0.0911 | 2 | 2 | 23 | 27.3 |
CC1=NOC(C(N)=N)=C1Cl | Cc1noc(C(=N)N)c1Cl | false | CC(C)C1CCC(C)C1C | c1cnoc1 | 159.576 | 37.2661 | 0.92049 | 3 | 2 | 16 | 75.9 |
CC1=C(Cl)C=CN=C1C#C | C#Cc1nccc(Cl)c1C | false | CCC1CCCC(C)C1C | c1ccncc1 | 151.596 | 41.919 | 2.02472 | 1 | 0 | 16 | 12.89 |
C=NN1C=CS(=O)(=O)C1=N | C=NN1C=CS(=O)(=O)C1=N | true | CCC1CCC(C)(C)C1C | N=C1NC=CS1(=O)=O | 159.17 | 37.1745 | -0.26163 | 4 | 1 | 15 | 73.59 |
C=C1OS(=O)(=O)C(=C)C1=O | C=C1OS(=O)(=O)C(=C)C1=O | true | CC1CC(C)(C)C(C)C1C | C=C1OS(=O)(=O)C(=C)C1=O | 160.15 | 33.2918 | -0.0571 | 4 | 0 | 14 | 60.44 |
CC=C1CCCNC(=S)N1 | CC=C1CCCNC(=S)N1 | true | CCC1CCCCC(C)C1 | C=C1CCCNC(=S)N1 | 156.254 | 46.7274 | 1.1481 | 1 | 2 | 22 | 24.06 |
NC1=CSN=C1C=CC=C | C=CC=Cc1nscc1N | false | CCCCC1CCCC1C | c1cnsc1 | 152.222 | 45.7574 | 1.9245 | 3 | 1 | 18 | 38.91 |
CCOCS(=O)(=O)N(C)N | CCOCS(=O)(=O)N(C)N | true | CCCCC(C)(C)C(C)C | 168.218 | 37.3632 | -0.8843 | 4 | 1 | 22 | 72.63 | |
CC1=CC(CO)=C(S1)C=C | C=Cc1sc(C)cc1CO | false | CCC1CC(C)CC1CC | c1ccsc1 | 154.234 | 45.0698 | 2.19182 | 2 | 1 | 20 | 20.23 |
COS(=O)(=O)C1=NNC=C1 | COS(=O)(=O)c1cc[nH]n1 | false | CCC(C)(C)C1CCCC1 | c1cn[nH]c1 | 162.17 | 32.7825 | -0.2552 | 4 | 1 | 16 | 72.05 |
O=S1(=O)C=CN2CC12C#N | N#CC12CN1C=CS2(=O)=O | false | CCC12CC1CCC2(C)C | O=S1(=O)C=CN2CC21 | 156.166 | 33.1098 | -0.57852 | 4 | 0 | 14 | 60.94 |
CC12CC1N1SN=CC1=N2 | CC12CC1N1SN=CC1=N2 | true | CC12CC3CCCC3C1C2 | C1=NSN2C1=NC1CC12 | 153.21 | 42.167 | 0.8791 | 4 | 0 | 17 | 27.96 |
OCC12CCC(N1)S2(=O)=O | O=S1(=O)C2CCC1(CO)N2 | false | CCC12CCC(C1)C2(C)C | O=S1(=O)C2CCC1N2 | 163.198 | 34.8943 | -1.1871 | 4 | 2 | 19 | 66.4 |
C=CS(=O)(=O)N1CC1C=O | C=CS(=O)(=O)N1CC1C=O | true | CCC1CC1C(C)(C)CC | C1CN1 | 161.182 | 35.6748 | -0.6572 | 3 | 0 | 17 | 54.22 |
OC1C2CN2C2=C1N=NS2 | OC1c2nnsc2N2CC12 | false | CC1C2CCCC2C2CC12 | C1c2nnsc2N2CC12 | 155.182 | 36.0028 | -0.2263 | 5 | 1 | 15 | 49.02 |
CCN(C=NO)S(C)(=O)=O | CCN(C=NO)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 166.202 | 37.5023 | -0.3146 | 4 | 1 | 20 | 69.97 | |
CC(O)C1=CSN=C1C#N | CC(O)c1csnc1C#N | false | CCC1CCCC1C(C)C | c1cnsc1 | 154.194 | 37.4628 | 1.06808 | 4 | 1 | 16 | 56.91 |
CN1N(CCS1(=O)=O)C=O | CN1N(C=O)CCS1(=O)=O | false | CCC1CCC(C)(C)C1C | O=S1(=O)CCNN1 | 164.186 | 34.3198 | -1.365 | 3 | 0 | 18 | 57.69 |
CN(CCS(N)(=O)=O)C=O | CN(C=O)CCS(N)(=O)=O | false | CCC(C)CCC(C)(C)C | 166.202 | 36.6682 | -1.6369 | 3 | 1 | 20 | 80.47 | |
OCCCC1=NC=C(O)S1 | OCCCc1ncc(O)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 159.21 | 39.1856 | 0.7736 | 4 | 2 | 19 | 53.35 |
CN(NCC#C)S(C)(=O)=O | C#CCNN(C)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 162.214 | 39.4425 | -0.9844 | 3 | 1 | 20 | 49.41 | |
CC(C=C)N1SC(=N)N=C1 | C=CC(C)n1cnc(=N)s1 | false | CCC(C)C1CCC(C)C1 | N=c1nc[nH]s1 | 155.226 | 40.8667 | 1.17107 | 4 | 1 | 19 | 41.67 |
NC1=C2N=CN=CC2=CS1 | Nc1scc2cncnc12 | false | CC1CCC2CCCCC12 | c1ncc2cscc2n1 | 151.194 | 41.8274 | 1.2735 | 4 | 1 | 15 | 51.8 |
CC1CCNN1C(=S)NO | CC1CCNN1C(=S)NO | true | CCC(C)C1CCCC1C | C1CNNC1 | 161.23 | 41.4409 | -0.1511 | 3 | 3 | 21 | 47.53 |
C=CN1OCCCNC1=S | C=CN1OCCCNC1=S | true | CCC1CCCCCC1C | S=C1NCCCON1 | 158.226 | 43.2057 | 0.6417 | 2 | 1 | 20 | 24.5 |
COC(NS(N)(=O)=O)=CC | CC=C(NS(N)(=O)=O)OC | false | CCC(CC)CC(C)(C)C | 166.202 | 37.0089 | -0.7128 | 3 | 2 | 20 | 81.42 | |
CC(CN)C1CS(=O)(=O)N1 | CC(CN)C1CS(=O)(=O)N1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCN1 | 164.23 | 38.9289 | -1.1172 | 3 | 2 | 22 | 72.19 |
CC1CN1C1=CSC(=O)N1 | CC1CN1c1csc(=O)[nH]1 | false | CC1CCC(C2CC2C)C1 | O=c1[nH]c(N2CC2)cs1 | 156.21 | 41.7477 | 0.6449 | 3 | 1 | 18 | 35.87 |
CCC1=C(N=CS1)C(C)=C | C=C(C)c1ncsc1CC | false | CCC1CCCC1C(C)C | c1cscn1 | 153.25 | 46.2 | 2.7386 | 2 | 0 | 21 | 12.89 |
OC1C2CCCS(=O)(=O)C12 | O=S1(=O)CCCC2C(O)C21 | false | CC1C2CCCC(C)(C)C12 | O=S1(=O)CCCC2CC21 | 162.21 | 36.3056 | -0.4457 | 3 | 1 | 20 | 54.37 |
CC(=C)ON1C=C(Cl)C=N1 | C=C(C)On1cc(Cl)cn1 | false | CC(C)CC1CCC(C)C1 | c1cn[nH]c1 | 158.588 | 38.631 | 1.4987 | 3 | 0 | 17 | 27.05 |
CC(C)N=C1C=CSN1O | CC(C)N=c1ccsn1O | false | CC(C)CC1CCCC1C | N=c1ccs[nH]1 | 158.226 | 40.1925 | 1.096 | 4 | 1 | 20 | 37.52 |
CCNN(CC)S(N)(=O)=O | CCNN(CC)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 167.234 | 39.1639 | -0.9637 | 3 | 2 | 23 | 75.43 | |
COC1=C(C=NN)N=CS1 | COc1scnc1C=NN | false | CCCC1CCCC1CC | c1cscn1 | 157.198 | 40.4474 | 0.4443 | 5 | 1 | 17 | 60.5 |
CC1=C2C=NNCC2=CS1 | Cc1scc2c1C=NNC2 | false | CC1CCC2CCCCC12 | C1=NNCc2cscc21 | 152.222 | 43.4897 | 1.49362 | 3 | 1 | 18 | 24.39 |
COCC#CC1=CC=NS1 | COCC#Cc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 153.206 | 40.868 | 1.141 | 3 | 0 | 17 | 22.12 |
C=CC(C#N)S(=O)(=O)C=C | C=CC(C#N)S(=O)(=O)C=C | true | CCC(CC)C(C)(C)CC | 157.194 | 38.7148 | 0.62288 | 3 | 0 | 17 | 57.93 | |
NC1=C(SN=C1C=C)C=O | C=Cc1nsc(C=O)c1N | false | CCC1CCC(CC)C1C | c1cnsc1 | 154.194 | 42.0049 | 1.1808 | 4 | 1 | 16 | 55.98 |
C=CC=NN1CCNC1=S | C=CC=NN1CCNC1=S | true | CCCCC1CCCC1C | S=C1NCCN1 | 155.226 | 45.9957 | 0.3483 | 2 | 1 | 19 | 27.63 |
C1CC(C1)NC1=NN=CS1 | c1nnc(NC2CCC2)s1 | false | C1CCC(CC2CCC2)C1 | c1nnc(NC2CCC2)s1 | 155.226 | 41.1707 | 1.5025 | 4 | 1 | 19 | 37.81 |
ClC1=CSN=C1CCC=O | O=CCCc1nscc1Cl | false | CCCCC1CCCC1C | c1cnsc1 | 175.64 | 41.509 | 1.928 | 3 | 0 | 16 | 29.96 |
N=CN1CC=CS(=O)(=O)O1 | N=CN1CC=CS(=O)(=O)O1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCNO1 | 162.17 | 34.6345 | -0.31583 | 4 | 1 | 16 | 70.46 |
CCCC=CNS(N)(=O)=O | CCCC=CNS(N)(=O)=O | true | CCCCCCC(C)(C)C | 164.23 | 40.2909 | 0.0933 | 2 | 2 | 22 | 72.19 | |
CN1CC11CCNS1(=O)=O | CN1CC12CCNS2(=O)=O | false | CC1CC12CCCC2(C)C | O=S1(=O)NCCC12CN2 | 162.214 | 36.9005 | -1.0488 | 3 | 1 | 20 | 49.18 |
CC1=C(O)N=C(S1)C1CC1 | Cc1sc(C2CC2)nc1O | false | CC1CC(C2CC2)CC1C | c1csc(C2CC2)n1 | 155.222 | 40.4908 | 2.03452 | 3 | 1 | 19 | 33.12 |
CC1CC(C1)C1=CSC=C1 | CC1CC(c2ccsc2)C1 | false | CC1CC(C2CCCC2)C1 | c1cc(C2CCC2)cs1 | 152.262 | 45.458 | 3.2616 | 1 | 0 | 22 | 0 |
ON=C1NS(=O)(=O)C2CC12 | O=S1(=O)NC(=NO)C2CC21 | false | CCC1CC(C)(C)C2CC12 | N=C1NS(=O)(=O)C2CC12 | 162.17 | 33.172 | -0.9044 | 4 | 2 | 16 | 78.76 |
C1C=CCN1C1=CSN=C1 | C1=CCN(c2cnsc2)C1 | false | C1CCC(C2CCCC2)C1 | C1=CCN(c2cnsc2)C1 | 152.222 | 43.467 | 1.5193 | 3 | 0 | 18 | 16.13 |
NC1=CS(=O)(=O)C(=C)C=C1 | C=C1C=CC(N)=CS1(=O)=O | false | CC1CCC(C)C(C)(C)C1 | C=C1C=CC=CS1(=O)=O | 157.194 | 39.4702 | 0.2848 | 3 | 1 | 17 | 60.16 |
CC1=C2OC=CC2=C(C)S1 | Cc1sc(C)c2occc12 | false | CC1CC(C)C2CCCC12 | c1cc2cscc2o1 | 152.218 | 43.565 | 3.11114 | 2 | 0 | 18 | 13.14 |
O=S(=O)(C#C)C1=CNC=N1 | C#CS(=O)(=O)c1c[nH]cn1 | false | CCC(C)(C)C1CCCC1 | c1c[nH]cn1 | 156.166 | 34.6065 | -0.2259 | 3 | 1 | 14 | 62.82 |
CC1NCC1C1=CC=CS1 | CC1NCC1c1cccs1 | false | CC1CCC1C1CCCC1 | c1csc(C2CNC2)c1 | 153.25 | 44.5247 | 1.8234 | 2 | 1 | 21 | 12.03 |
CCON1C=C(Cl)C(Cl)=C1 | CCOn1cc(Cl)c(Cl)c1 | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 180.034 | 41.573 | 2.2434 | 2 | 0 | 17 | 14.16 |
C=CC1=C(SC=N1)C1CC1 | C=Cc1ncsc1C1CC1 | false | CCC1CCCC1C1CC1 | c1ncc(C2CC2)s1 | 151.234 | 44.18 | 2.6635 | 2 | 0 | 19 | 12.89 |
CNC1=NS(=O)(=O)C2CN12 | CNC1=NS(=O)(=O)C2CN12 | true | CCC1CC(C)(C)C2CC12 | O=S1(=O)N=CN2CC21 | 161.186 | 35.9085 | -1.4531 | 4 | 1 | 17 | 61.54 |
NN=C1ON=C(CC=C)S1 | C=CCc1noc(=NN)s1 | false | CCCC1CCC(CC)C1 | N=c1oncs1 | 157.198 | 38.0314 | 0.239 | 5 | 1 | 17 | 64.41 |
CC(C)=C1CS(=O)(=O)CO1 | CC(C)=C1CS(=O)(=O)CO1 | true | CC(C)C1CCC(C)(C)C1 | C=C1CS(=O)(=O)CO1 | 162.21 | 38.1128 | 0.6828 | 3 | 0 | 20 | 43.37 |
C=C1C=NOCCS1(=O)=O | C=C1C=NOCCS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1C=NOCCS1(=O)=O | 161.182 | 37.3708 | -0.0691 | 4 | 0 | 17 | 55.73 |
NNC1=C(Cl)C(=O)C=CN1 | NNc1[nH]ccc(=O)c1Cl | false | CCC1CCCC(C)C1C | O=c1cc[nH]cc1 | 159.576 | 39.8828 | 0.3139 | 3 | 3 | 16 | 70.91 |
NC1=C(CC2CO2)SN=C1 | Nc1cnsc1CC1CO1 | false | CC1CCCC1CC1CC1 | c1cc(CC2CO2)sn1 | 156.21 | 39.9704 | 0.6666 | 4 | 1 | 18 | 51.44 |
OC1COC1C1=CN=CS1 | OC1COC1c1cncs1 | false | CC1CCC1C1CCCC1 | c1ncc(C2CCO2)s1 | 157.194 | 36.8138 | 0.5753 | 4 | 1 | 17 | 42.35 |
CC(=N)NN1SC=CC1=O | CC(=N)Nn1sccc1=O | false | CC(C)CC1CCCC1C | O=c1ccs[nH]1 | 157.198 | 41.3404 | 0.45047 | 4 | 2 | 17 | 57.88 |
NS(=O)(=O)C1CCOCC1 | NS(=O)(=O)C1CCOCC1 | true | CC(C)(C)C1CCCCC1 | C1CCOCC1 | 165.214 | 36.9482 | -0.5461 | 3 | 1 | 21 | 69.39 |
NN(CCC1CO1)C(N)=S | NC(=S)N(N)CCC1CO1 | false | CC(C)C(C)CCC1CC1 | C1CO1 | 161.23 | 42.0358 | -0.8054 | 3 | 2 | 21 | 67.81 |
CN(C)C1=CSC(C=C)=C1 | C=Cc1cc(N(C)C)cs1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 153.25 | 48.737 | 2.4571 | 2 | 0 | 21 | 3.24 |
CC1=CC2=C(S1)C(C)=NO2 | Cc1cc2onc(C)c2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2oncc2s1 | 153.206 | 41.36 | 2.50614 | 3 | 0 | 17 | 26.03 |
NNC(=S)NOCC1CC1 | NNC(=S)NOCC1CC1 | true | CCC(C)CCCC1CC1 | C1CC1 | 161.23 | 41.7328 | -0.3342 | 3 | 3 | 21 | 59.31 |
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