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=CN2NC(=O)SC2=C1 | Nc1cc2sc(=O)[nH]n2c1 | false | CC1CC2CC(C)CC2C1 | O=c1[nH]n2cccc2s1 | 155.182 | 40.3071 | 0.2713 | 4 | 2 | 15 | 63.29 |
CCC(=O)NC1=CSN=C1 | CCC(=O)Nc1cnsc1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 156.21 | 41.0347 | 1.4916 | 3 | 1 | 18 | 41.99 |
CC1=NNC(C)(C)S1(=O)=O | CC1=NNC(C)(C)S1(=O)=O | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)C=NNC1 | 162.214 | 39.2435 | 0.0739 | 4 | 1 | 20 | 58.53 |
COC=CS(=O)(=O)CC=O | COC=CS(=O)(=O)CC=O | true | CCCCC(C)(C)CCC | 164.182 | 35.9998 | -0.2823 | 4 | 0 | 18 | 60.44 | |
O=S1(=O)C2CC1C=NNC2 | O=S1(=O)C2C=NNCC1C2 | false | CC1(C)C2CCCCC1C2 | O=S1(=O)C2C=NNCC1C2 | 160.198 | 37.6075 | -0.8689 | 4 | 1 | 18 | 58.53 |
CC(NC(N)=S)(C=C)C=C | C=CC(C)(C=C)NC(N)=S | false | CCC(C)(CC)CC(C)C | 156.254 | 48.7201 | 0.9503 | 1 | 2 | 22 | 38.05 | |
ClC1=CC=C(Cl)C2=C1CN2 | Clc1ccc(Cl)c2c1CN2 | false | CC1CCC(C)C2CCC12 | c1ccc2c(c1)CN2 | 174.03 | 43.7887 | 2.9189 | 1 | 1 | 15 | 12.03 |
O=S1(=O)CC2=CN=CC=C12 | O=S1(=O)Cc2cnccc21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)Cc2cnccc21 | 155.178 | 35.1268 | 0.3689 | 3 | 0 | 15 | 47.03 |
CC1OC1CCS(C)(=O)=O | CC1OC1CCS(C)(=O)=O | true | CC1CC1CCC(C)(C)C | C1CO1 | 164.226 | 38.6628 | 0.2084 | 3 | 0 | 22 | 46.67 |
CC(=C)C1COCS1(=O)=O | C=C(C)C1COCS1(=O)=O | false | CC(C)C1CCCC1(C)C | O=S1(=O)CCOC1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 43.37 |
C1CNC2=C(NC1)C=CS2 | c1cc2c(s1)NCCCN2 | false | C1CCC2CCCC2CC1 | c1cc2c(s1)NCCCN2 | 154.238 | 45.9154 | 1.9756 | 3 | 2 | 20 | 24.06 |
C1NC(C=C1)C1=NSN=C1 | C1=CC(c2cnsn2)NC1 | false | C1CCC(C2CCCC2)C1 | C1=CC(c2cnsn2)NC1 | 153.21 | 39.7927 | 0.7386 | 4 | 1 | 17 | 37.81 |
NC(C1CO1)C1=CC=CS1 | NC(c1cccs1)C1CO1 | false | CC(C1CCCC1)C1CC1 | c1csc(CC2CO2)c1 | 155.222 | 40.9874 | 1.1467 | 3 | 1 | 19 | 38.55 |
CCNC1=CC(Cl)=C(O)S1 | CCNc1cc(Cl)c(O)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 177.656 | 45.1575 | 2.5389 | 3 | 2 | 18 | 32.26 |
CC1(CON=C1)NC(N)=S | CC1(NC(N)=S)C=NOC1 | false | CC(C)CC1(C)CCCC1 | C1=NOCC1 | 159.214 | 42.7701 | -0.4057 | 3 | 2 | 19 | 59.64 |
COC1C(N)C1NC(N)=S | COC1C(N)C1NC(N)=S | true | CCC1C(C)C1CC(C)C | C1CC1 | 161.23 | 42.4815 | -1.4559 | 3 | 3 | 21 | 73.3 |
CCC1CNNC(=S)NO1 | CCC1CNNC(=S)NO1 | true | CCC1CCCC(C)CC1 | S=C1NNCCON1 | 161.23 | 42.0361 | -0.3211 | 3 | 3 | 21 | 45.32 |
CC1=C(Cl)C(Cl)=CN1N=C | C=Nn1cc(Cl)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 177.034 | 44.136 | 2.56702 | 2 | 0 | 16 | 17.29 |
CC1OCC=CNS1(=O)=O | CC1OCC=CNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)COCC=CN1 | 163.198 | 36.6095 | -0.2043 | 3 | 1 | 19 | 55.4 |
CC(C(C)=C)C1=CSC=C1 | C=C(C)C(C)c1ccsc1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 152.262 | 47.548 | 3.4277 | 1 | 0 | 22 | 0 |
CN=C1SNC=C1C(C)O | CN=c1s[nH]cc1C(C)O | false | CCC1CCCC1C(C)C | N=c1cc[nH]s1 | 158.226 | 40.7905 | 0.66 | 3 | 2 | 20 | 48.38 |
NS(=O)(=O)NC1CC=CC1 | NS(=O)(=O)NC1CC=CC1 | true | CC(C)(C)CC1CCCC1 | C1=CCCC1 | 162.214 | 38.4049 | -0.5019 | 2 | 2 | 20 | 72.19 |
CC1CC(N1)S(=O)(=O)C#C | C#CS(=O)(=O)C1CC(C)N1 | false | CCC(C)(C)C1CC(C)C1 | C1CNC1 | 159.21 | 38.7555 | -0.3002 | 3 | 1 | 19 | 46.17 |
C=C1NS(=O)(=O)C2CC1C2 | C=C1NS(=O)(=O)C2CC1C2 | true | CC1CC(C)(C)C2CC1C2 | C=C1NS(=O)(=O)C2CC1C2 | 159.21 | 37.7075 | 0.2117 | 2 | 1 | 19 | 46.17 |
CC1=NSC(C(N)=O)=C1N | Cc1nsc(C(N)=O)c1N | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 157.198 | 39.7813 | 0.13262 | 4 | 2 | 17 | 82 |
CNS(=O)(=O)C(OC)C#C | C#CC(OC)S(=O)(=O)NC | false | CCC(CC)C(C)(C)CC | 163.198 | 37.6095 | -0.8587 | 3 | 1 | 19 | 55.4 | |
CNC1=CC(=CS1)C(N)=O | CNc1cc(C(N)=O)cs1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 156.21 | 42.3836 | 0.8887 | 3 | 2 | 18 | 55.12 |
CC1=C(OCCO)N=CS1 | Cc1scnc1OCCO | false | CCCCC1CCCC1C | c1cscn1 | 159.21 | 39.4318 | 0.82262 | 4 | 1 | 19 | 42.35 |
O=S1(=O)CC=CC=NN=C1 | O=S1(=O)C=NN=CC=CC1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=NN=CC=CC1 | 158.182 | 39.9108 | -0.0149 | 4 | 0 | 16 | 58.86 |
CCC(C)=CS(=O)(=O)NC | CCC(C)=CS(=O)(=O)NC | true | CCC(C)CC(C)(C)CC | 163.242 | 42.0275 | 0.8494 | 2 | 1 | 23 | 46.17 | |
CC1=C(C)C2=C(NC=C2)S1 | Cc1sc2[nH]ccc2c1C | false | CC1CC2CCCC2C1C | c1cc2ccsc2[nH]1 | 151.234 | 45.6497 | 2.84624 | 1 | 1 | 19 | 15.79 |
OC1C2CCC(O2)S1(=O)=O | O=S1(=O)C2CCC(O2)C1O | false | CC1C2CCC(C2)C1(C)C | O=S1(=O)CC2CCC1O2 | 164.182 | 32.8216 | -0.7617 | 4 | 1 | 18 | 63.6 |
CC#CCCN(C)C(N)=S | CC#CCCN(C)C(N)=S | true | CCCCCC(C)C(C)C | 156.254 | 47.4824 | 0.5752 | 1 | 1 | 22 | 29.26 | |
CCC(=O)C1=CC(C)=CS1 | CCC(=O)c1cc(C)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 154.234 | 43.6775 | 2.64922 | 2 | 0 | 20 | 17.07 |
C1C2CC1N1N=CSC1=N2 | C1=NN2C(=NC3CC2C3)S1 | false | C1CC2CC3CC(C3)C2C1 | C1=NN2C(=NC3CC2C3)S1 | 153.21 | 42.167 | 0.8791 | 4 | 0 | 17 | 27.96 |
CN=C1NC(NC=O)=CS1 | CN=c1[nH]c(NC=O)cs1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 157.198 | 39.8434 | 0.175 | 3 | 2 | 17 | 57.25 |
NC1C2CC1C1=C2SC=C1 | NC1C2CC1c1sccc12 | false | CC1C2CC1C1CCCC21 | c1cc2c(s1)C1CC2C1 | 151.234 | 42.3934 | 1.6599 | 2 | 1 | 19 | 26.02 |
O=CC1=CCC2=C1SC=N2 | O=CC1=CCc2ncsc21 | false | CCC1CCC2CCCC12 | C1=Cc2scnc2C1 | 151.19 | 39.859 | 1.2815 | 3 | 0 | 15 | 29.96 |
CCC1=NOC2=CSC=C12 | CCc1noc2cscc12 | false | CCC1CCC2CCCC12 | c1noc2cscc12 | 153.206 | 41.264 | 2.4517 | 3 | 0 | 17 | 26.03 |
CC(C)(C)COS(C)(=O)=O | CC(C)(C)COS(C)(=O)=O | true | CC(C)(C)CCC(C)(C)C | 166.242 | 40.2508 | 1.0087 | 3 | 0 | 24 | 43.37 | |
CC#CC1CC2=CSC=C12 | CC#CC1Cc2cscc21 | false | CCCC1CC2CCCC12 | c1scc2c1CC2 | 148.23 | 44.214 | 2.4111 | 1 | 0 | 18 | 0 |
CNC(=S)NC1=CN=CO1 | CNC(=S)Nc1cnco1 | false | CCC(C)CC1CCCC1 | c1cocn1 | 157.198 | 41.7834 | 0.5908 | 3 | 2 | 17 | 50.09 |
NC1C(O)C1C1=CN=NS1 | NC1C(O)C1c1cnns1 | false | CC1C(C)C1C1CCCC1 | c1nnsc1C1CC1 | 157.198 | 36.6322 | -0.6765 | 5 | 2 | 17 | 72.03 |
O=C1SN2CC=CCC2=C1 | O=c1cc2n(s1)CC=CC2 | false | CC1CC2CCCCC2C1 | O=c1cc2n(s1)CC=CC2 | 153.206 | 41.423 | 1.0221 | 3 | 0 | 17 | 22 |
NC1=C(O)C=C(S1)[N+]([O-])=O | Nc1sc([N+](=O)[O-])cc1O | false | CC(C)C1CC(C)C(C)C1 | c1ccsc1 | 160.154 | 37.0506 | 0.9441 | 5 | 2 | 14 | 89.39 |
N#CC1COC2=C1SC=N2 | N#CC1COc2ncsc21 | false | CCC1CCC2CCCC12 | c1nc2c(s1)CCO2 | 152.178 | 35.963 | 1.14268 | 4 | 0 | 14 | 45.91 |
C=C1C(OCS1(=O)=O)C#N | C=C1C(C#N)OCS1(=O)=O | false | CCC1CCC(C)(C)C1C | C=C1COCS1(=O)=O | 159.166 | 33.4128 | -0.20522 | 4 | 0 | 15 | 67.16 |
CCC1=C(C#N)C(=O)SN1 | CCc1[nH]sc(=O)c1C#N | false | CCC1CCC(C)C1CC | O=c1cc[nH]s1 | 154.194 | 39.0327 | 0.87048 | 3 | 1 | 16 | 56.65 |
CC12CNC1CNC(=S)N2 | CC12CNC1CNC(=S)N2 | true | CC1CCC2CCC2(C)C1 | S=C1NCC2NCC2N1 | 157.242 | 43.9321 | -0.8054 | 2 | 3 | 21 | 36.09 |
CN1C=CS(=O)(=O)C2CC12 | CN1C=CS(=O)(=O)C2CC21 | false | CC1CCC(C)(C)C2CC12 | O=S1(=O)C=CNC2CC21 | 159.21 | 38.0158 | -0.0413 | 3 | 0 | 19 | 37.38 |
OC1=CSN=C1COC=C | C=COCc1nscc1O | false | CCCCC1CCCC1C | c1cnsc1 | 157.194 | 38.7648 | 1.5088 | 4 | 1 | 17 | 42.35 |
CNC(=S)N(OC)C(C)=C | C=C(C)N(OC)C(=S)NC | false | CCC(C)C(CC)C(C)C | 160.242 | 45.3197 | 0.8877 | 2 | 1 | 22 | 24.5 | |
OC1=C(C=CS1)C1CNC1 | Oc1sccc1C1CNC1 | false | CC1CCCC1C1CCC1 | c1cc(C2CNC2)cs1 | 155.222 | 41.5945 | 1.1405 | 3 | 2 | 19 | 32.26 |
CNS(=O)(=O)C(C)(C)C#N | CNS(=O)(=O)C(C)(C)C#N | true | CCC(C)(C)C(C)(C)CC | 162.214 | 37.6715 | -0.16222 | 3 | 1 | 20 | 69.96 | |
NC1=CC(=CN1)S(N)(=O)=O | Nc1cc(S(N)(=O)=O)c[nH]1 | false | CC1CCC(C(C)(C)C)C1 | c1cc[nH]c1 | 161.186 | 36.5783 | -0.7557 | 3 | 3 | 17 | 101.97 |
CNC(CS(N)(=O)=O)C=O | CNC(C=O)CS(N)(=O)=O | false | CCC(CC)CC(C)(C)C | 166.202 | 36.8859 | -1.9382 | 4 | 2 | 20 | 89.26 | |
O=S1(=O)COC1C#CC#N | N#CC#CC1OCS1(=O)=O | false | CCCCC1CCC1(C)C | O=S1(=O)COC1 | 157.15 | 32.0488 | -0.75802 | 4 | 0 | 13 | 67.16 |
CC1CCNN(C)S1(=O)=O | CC1CCNN(C)S1(=O)=O | true | CC1CCCC(C)C1(C)C | O=S1(=O)CCCNN1 | 164.23 | 38.7645 | -0.4552 | 3 | 1 | 22 | 49.41 |
CC1C(N)CS(=O)(=O)N1C | CC1C(N)CS(=O)(=O)N1C | true | CC1CC(C)(C)C(C)C1C | O=S1(=O)CCCN1 | 164.23 | 38.9872 | -1.0226 | 3 | 1 | 22 | 63.4 |
CC#CC1=C(O)SC(C)=C1 | CC#Cc1cc(C)sc1O | false | CCCC1CC(C)CC1C | c1ccsc1 | 152.218 | 43.2728 | 2.13352 | 2 | 1 | 18 | 20.23 |
C1NC11C=CC2=CSC=C12 | C1=CC2(CN2)c2cscc21 | false | C1CC2CCC3(CC3)C2C1 | C1=CC2(CN2)c2cscc21 | 149.218 | 43.0337 | 1.5734 | 2 | 1 | 17 | 21.94 |
CC(CO)C(=N)NC(N)=S | CC(CO)C(=N)NC(N)=S | true | CCC(C)C(C)CC(C)C | 161.23 | 43.8976 | -0.57473 | 3 | 4 | 21 | 82.13 | |
CC#CC1=C(CN)SN=C1 | CC#Cc1cnsc1CN | false | CCCC1CCCC1CC | c1cnsc1 | 152.222 | 42.5574 | 0.9732 | 3 | 1 | 18 | 38.91 |
CNC(C)C1=NSC=C1Cl | CNC(C)c1nscc1Cl | false | CCC(C)C1CCCC1C | c1cnsc1 | 176.672 | 44.5987 | 2.0769 | 3 | 1 | 19 | 24.92 |
OC1=C(Cl)C2=C(N1)C=CO2 | Oc1[nH]c2ccoc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2occc2[nH]1 | 157.556 | 37.2395 | 2.1199 | 2 | 2 | 14 | 49.16 |
CC1=CC=C(Cl)C(C=C)=N1 | C=Cc1nc(C)ccc1Cl | false | CCC1CC(C)CCC1C | c1ccncc1 | 153.612 | 44.075 | 2.68642 | 1 | 0 | 18 | 12.89 |
CC1=CC=C(S1)C(O)CN | Cc1ccc(C(O)CN)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 157.238 | 43.0702 | 1.04862 | 3 | 2 | 21 | 46.25 |
O=CNC1=NSN=C1C#C | C#Cc1nsnc1NC=O | false | CCCC1CCCC1CC | c1cnsn1 | 153.166 | 37.5307 | 0.0877 | 4 | 1 | 13 | 54.88 |
CCC1=C(CO)C=C(O)S1 | CCc1sc(O)cc1CO | false | CCC1CC(C)CC1CC | c1ccsc1 | 158.222 | 41.2846 | 1.5084 | 3 | 2 | 20 | 40.46 |
CCCC(=O)C1=CSC=N1 | CCCC(=O)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 155.222 | 41.3525 | 2.1259 | 3 | 0 | 19 | 29.96 |
COCC1=CC(=N)N(C)S1 | COCc1cc(=N)n(C)s1 | false | CCCC1CC(C)C(C)C1 | N=c1ccs[nH]1 | 158.226 | 39.8577 | 0.71247 | 4 | 1 | 20 | 38.01 |
CC(C)=NN1SC=CC1=O | CC(C)=Nn1sccc1=O | false | CC(C)CC1CCCC1C | O=c1ccs[nH]1 | 156.21 | 42.76 | 1.1537 | 4 | 0 | 18 | 34.36 |
CC(C)=CN1C=CC(Cl)=C1 | CC(C)=Cn1ccc(Cl)c1 | false | CC(C)CC1CCC(C)C1 | c1cc[nH]c1 | 155.628 | 45.063 | 3.0222 | 1 | 0 | 20 | 4.93 |
CCOCC1=NC(=N)SN1 | CCOCc1nc(=N)s[nH]1 | false | CCCCC1CCC(C)C1 | N=c1nc[nH]s1 | 159.214 | 37.6494 | 0.48717 | 4 | 2 | 19 | 61.76 |
N#CC1=CNC2=NSN=C12 | N#Cc1c[nH]c2nsnc12 | false | CCC1CCC2CCCC12 | c1cc2nsnc2[nH]1 | 150.166 | 36.4807 | 0.89108 | 4 | 1 | 12 | 65.36 |
ClC1=CC=NC2=C1CCC2 | Clc1ccnc2c1CCC2 | false | CC1CCCC2CCCC12 | c1cnc2c(c1)CCC2 | 153.612 | 41.272 | 2.2237 | 1 | 0 | 18 | 12.89 |
ClC1=C(C#N)N(C=C)C=C1 | C=Cn1ccc(Cl)c1C#N | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 152.584 | 40.544 | 2.11368 | 2 | 0 | 15 | 28.72 |
C=C(CC1=CSN=C1)C#N | C=C(C#N)Cc1cnsc1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 150.206 | 40.571 | 1.76538 | 3 | 0 | 16 | 36.68 |
C=CC1=CN2N=CN=C2S1 | C=Cc1cn2ncnc2s1 | false | CCC1CC2CCCC2C1 | c1nc2sccn2n1 | 151.194 | 40.955 | 1.4338 | 4 | 0 | 15 | 30.19 |
NCCC1=NC(CO)=NS1 | NCCc1nc(CO)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 159.214 | 38.5902 | -0.4684 | 5 | 2 | 19 | 72.03 |
CN1C(=C)C=CN(O)C1=S | C=C1C=CN(O)C(=S)N1C | false | CC1CCC(C)C(C)C1C | C=C1C=CNC(=S)N1 | 156.21 | 42.2665 | 0.9353 | 2 | 1 | 18 | 26.71 |
CC#CC(CO)S(N)(=O)=O | CC#CC(CO)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 163.198 | 37.431 | -1.3409 | 3 | 2 | 19 | 80.39 | |
CCCC1=NSC=C1NC | CCCc1nscc1NC | false | CCCC1CCCC1CC | c1cnsc1 | 156.254 | 45.6557 | 2.1373 | 3 | 1 | 22 | 24.92 |
CNC(=S)N(C)NC(C)=O | CNC(=S)N(C)NC(C)=O | true | CCC(C)C(C)CC(C)C | 161.23 | 43.2374 | -0.5264 | 2 | 2 | 21 | 44.37 | |
CC(=C)CN1N=CSC1=N | C=C(C)Cn1ncsc1=N | false | CC(C)CC1CCCC1C | N=c1[nH]ncs1 | 155.226 | 40.7727 | 1.00017 | 4 | 1 | 19 | 41.67 |
CC1=CS(=O)(=O)C(CO)C1 | CC1=CS(=O)(=O)C(CO)C1 | true | CCC1CC(C)CC1(C)C | O=S1(=O)C=CCC1 | 162.21 | 38.1676 | 0.0696 | 3 | 1 | 20 | 54.37 |
CS(=O)(=O)OC1(CC1)C#C | C#CC1(OS(C)(=O)=O)CC1 | false | CCC1(CC(C)(C)C)CC1 | C1CC1 | 160.194 | 36.7268 | 0.1284 | 3 | 0 | 18 | 43.37 |
OC1=C2CNC(=S)N2C=C1 | Oc1ccn2c1CNC2=S | false | CC1CCC2C(C)CCC12 | S=C1NCc2cccn21 | 154.194 | 40.9325 | 0.4299 | 3 | 2 | 16 | 37.19 |
OC1=C2NC(C#N)C2=CS1 | N#CC1Nc2c1csc2O | false | CCC1CC2C(C)CCC12 | c1scc2c1CN2 | 152.178 | 37.9605 | 1.44388 | 4 | 2 | 14 | 56.05 |
OCC1C=COCS1(=O)=O | O=S1(=O)COC=CC1CO | false | CCC1CCCCC1(C)C | O=S1(=O)CC=COC1 | 164.182 | 34.8856 | -0.7365 | 4 | 1 | 18 | 63.6 |
CC#CC1=CNSC1=NN | CC#Cc1c[nH]sc1=NN | false | CCCC1CCCC1CC | N=c1cc[nH]s1 | 153.21 | 40.9721 | 0.222 | 3 | 2 | 17 | 54.17 |
CCCC1=NN(O)C=C1Cl | CCCc1nn(O)cc1Cl | false | CCCC1CC(C)CC1C | c1cn[nH]c1 | 160.604 | 38.4165 | 1.7263 | 3 | 1 | 19 | 38.05 |
C1NCC1N=C1NC=CS1 | c1csc(=NC2CNC2)[nH]1 | false | C1CCC(CC2CCC2)C1 | c1csc(=NC2CNC2)[nH]1 | 155.226 | 40.8904 | -0.0513 | 3 | 2 | 19 | 40.18 |
C1C2CN1C1=C(C2)N=CS1 | c1nc2c(s1)N1CC(C2)C1 | false | C1CC2CC3CC(C3)C2C1 | c1nc2c(s1)N1CC(C2)C1 | 152.222 | 41.521 | 1.1354 | 3 | 0 | 18 | 16.13 |
C1NC2C1NC1=C2N=CS1 | c1nc2c(s1)NC1CNC21 | false | C1CC2CC3CCC3C2C1 | c1nc2c(s1)NC1CNC21 | 153.21 | 40.2684 | 0.5815 | 4 | 2 | 17 | 36.95 |
CC(=O)C1C2NC(=S)NC12 | CC(=O)C1C2NC(=S)NC21 | false | CC1CC2C(C1)C2C(C)C | S=C1NC2CC2N1 | 156.21 | 40.6164 | -0.5799 | 2 | 2 | 18 | 41.13 |
COC1=C(C)CNC(=S)N1 | COC1=C(C)CNC(=S)N1 | true | CCC1CC(C)CCC1C | S=C1NC=CCN1 | 158.226 | 43.4454 | 0.342 | 2 | 2 | 20 | 33.29 |
OC=C1N=NC2=C1SC=N2 | OC=C1N=Nc2ncsc21 | false | CCC1CCC2CCCC12 | C=C1N=Nc2ncsc21 | 153.166 | 37.2358 | 2.0968 | 5 | 1 | 13 | 57.84 |
NC1=C(O)C2=C(N1)SC=C2 | Nc1[nH]c2sccc2c1O | false | CC1CC2CCCC2C1C | c1cc2ccsc2[nH]1 | 154.194 | 42.2529 | 1.5172 | 3 | 3 | 16 | 62.04 |
CC1=CSC=C1C=CC=O | Cc1cscc1C=CC=O | false | CCCCC1CCCC1C | c1ccsc1 | 152.218 | 44.154 | 2.26862 | 2 | 0 | 18 | 17.07 |
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