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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1C(O)=CC(Cl)=C1C=C | C=Cc1c(Cl)cc(O)n1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 157.6 | 42.1788 | 2.0271 | 2 | 1 | 18 | 25.16 |
CC1C2N=C3N=CSN3C12 | CC1C2N=C3N=CSN3C12 | true | CC1C2CC3CCCC3C12 | C1=NC2=NC3CC3N2S1 | 153.21 | 42.097 | 0.735 | 4 | 0 | 17 | 27.96 |
NC1=C(Cl)C=C2C(O)CN12 | Nc1c(Cl)cc2n1CC2O | false | CC1CC2C(C)CC2C1C | c1cc2n(c1)CC2 | 158.588 | 38.8142 | 0.7707 | 3 | 2 | 17 | 51.18 |
NC1=NC2=C(OC3CC23)S1 | Nc1nc2c(s1)OC1CC21 | false | CC1CC2CC3CC3C2C1 | c1nc2c(s1)OC1CC21 | 154.194 | 38.3004 | 0.9736 | 4 | 1 | 16 | 48.14 |
NC(C=O)=CS(=O)(=O)C=C | C=CS(=O)(=O)C=C(N)C=O | false | CCC(C)CC(C)(C)CC | 161.182 | 37.4512 | -0.4563 | 4 | 1 | 17 | 77.23 | |
C=CCC(=O)C1=CC=NS1 | C=CCC(=O)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 153.206 | 41.2585 | 1.9019 | 3 | 0 | 17 | 29.96 |
CC1=NC2=NCC=CN2S1 | CC1=NC2=NCC=CN2S1 | true | CC1CC2CCCCC2C1 | C1=CN2SC=NC2=NC1 | 153.21 | 43.981 | 1.2519 | 4 | 0 | 17 | 27.96 |
NC(C=C)C1=CSC(N)=N1 | C=CC(N)c1csc(N)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 155.226 | 43.6518 | 0.9111 | 4 | 2 | 19 | 64.93 |
CCCCOS(=O)(=O)CN | CCCCOS(=O)(=O)CN | true | CCCCCC(C)(C)CC | 167.23 | 38.8342 | 0.0491 | 4 | 1 | 23 | 69.39 | |
CS(=O)(=O)OC1CCC=C1 | CS(=O)(=O)OC1C=CCC1 | false | CC(C)(C)CC1CCCC1 | C1=CCCC1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
CC1NC2C1COS2(=O)=O | CC1NC2C1COS2(=O)=O | true | CC1CC2C1CCC2(C)C | O=S1(=O)OCC2CNC21 | 163.198 | 34.7475 | -0.7196 | 4 | 1 | 19 | 55.4 |
O=C1NC2=C(CC=CO2)S1 | O=c1[nH]c2c(s1)CC=CO2 | false | CC1CC2CCCCC2C1 | O=c1[nH]c2c(s1)CC=CO2 | 155.178 | 38.4117 | 0.885 | 3 | 1 | 15 | 42.09 |
N#CCCCC1=CC=CS1 | N#CCCCc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 151.234 | 42.87 | 2.59438 | 2 | 0 | 19 | 23.79 |
CCC(CCN)NC(N)=S | CCC(CCN)NC(N)=S | true | CCCC(CC)CC(C)C | 161.274 | 47.6715 | -0.053 | 2 | 3 | 25 | 64.07 | |
CC1=C(OCCO)SC=C1 | Cc1ccsc1OCCO | false | CCCCC1CCCC1C | c1ccsc1 | 158.222 | 41.6368 | 1.42762 | 3 | 1 | 20 | 29.46 |
CC=C1NS(=O)(=O)CC1N | CC=C1NS(=O)(=O)CC1N | true | CCC1CC(C)(C)CC1C | C=C1CCS(=O)(=O)N1 | 162.214 | 38.6549 | -0.8495 | 3 | 2 | 20 | 72.19 |
O=S1(=O)CC=C(O1)C1CN1 | O=S1(=O)CC=C(C2CN2)O1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)CC=C(C2CN2)O1 | 161.182 | 34.7455 | -0.7979 | 4 | 1 | 17 | 65.31 |
NC1=CC2=C(OC=C2N)S1 | Nc1cc2c(N)coc2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsc2o1 | 154.194 | 42.9158 | 1.6587 | 4 | 2 | 16 | 65.18 |
C=C1OS(=O)(=O)C(=N)N=C1 | C=C1C=NC(=N)S(=O)(=O)O1 | false | CC1CCC(C)C(C)(C)C1 | C=C1C=NC(=N)S(=O)(=O)O1 | 160.154 | 35.3635 | -0.13433 | 4 | 1 | 14 | 79.58 |
NC(=O)C12CN1C(=S)NC2 | NC(=O)C12CNC(=S)N1C2 | false | CC1CCC2(C(C)C)CC12 | S=C1NCC2CN12 | 157.198 | 39.2321 | -1.5858 | 2 | 2 | 17 | 58.13 |
CC12CC1S(=O)(=O)C(=O)N2 | CC12CC1S(=O)(=O)C(=O)N2 | true | CC1CC2(C)CC2C1(C)C | O=C1NC2CC2S1(=O)=O | 161.182 | 34.2615 | -0.3446 | 3 | 1 | 17 | 63.24 |
CC(=C)C1=NC=C(CN)S1 | C=C(C)c1ncc(CN)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 154.238 | 44.7134 | 1.6349 | 3 | 1 | 20 | 38.91 |
CC(C)OC1=NN=C(C)S1 | Cc1nnc(OC(C)C)s1 | false | CC(C)CC1CCC(C)C1 | c1nncs1 | 158.226 | 40.41 | 1.63372 | 4 | 0 | 20 | 35.01 |
CC1=CN=C(S1)C(=C)C#C | C#CC(=C)c1ncc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 149.218 | 44.718 | 2.09792 | 2 | 0 | 17 | 12.89 |
CN(CC#N)C1=NC=CS1 | CN(CC#N)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 153.21 | 40.997 | 1.10288 | 4 | 0 | 17 | 39.92 |
CC1=C(CN2CC2)N=CS1 | Cc1scnc1CN1CC1 | false | CC1CCCC1CC1CC1 | c1nc(CN2CC2)cs1 | 154.238 | 42.128 | 1.26712 | 3 | 0 | 20 | 15.9 |
CNNC(=S)NC(=C)C#C | C#CC(=C)NC(=S)NNC | false | CCCC(C)CC(C)CC | 155.226 | 45.9021 | -0.2682 | 2 | 3 | 19 | 36.09 | |
CN1CC(CO)S(=O)(=O)C1 | CN1CC(CO)S(=O)(=O)C1 | true | CCC1CC(C)CC1(C)C | O=S1(=O)CCNC1 | 165.214 | 37.2906 | -1.335 | 4 | 1 | 21 | 57.61 |
C=C1CNC2=CSC=C2C1 | C=C1CNc2cscc2C1 | false | CC1CCC2CCCC2C1 | C=C1CNc2cscc2C1 | 151.234 | 45.6527 | 2.2723 | 2 | 1 | 19 | 12.03 |
O=C1CNC2=C(N1)N=CS2 | O=C1CNc2scnc2N1 | false | CC1CCC2CCCC2C1 | O=C1CNc2scnc2N1 | 155.182 | 39.2334 | 0.5071 | 4 | 2 | 15 | 54.02 |
CCC1=NSC=C1CNC | CCc1nscc1CNC | false | CCCC1CCCC1CC | c1cnsc1 | 156.254 | 44.2557 | 1.4249 | 3 | 1 | 22 | 24.92 |
CC1OC2=NSC(C=C)=C12 | C=Cc1snc2c1C(C)O2 | false | CCC1CCC2CC(C)C12 | c1snc2c1CO2 | 153.206 | 41.248 | 2.2395 | 3 | 0 | 17 | 22.12 |
CC1=C(N)NC=C(Cl)C1=O | Cc1c(N)[nH]cc(Cl)c1=O | false | CC1CCC(C)C(C)C1C | O=c1cc[nH]cc1 | 158.588 | 41.2221 | 0.91892 | 2 | 2 | 17 | 58.88 |
CC#CC(C)NC(=S)NO | CC#CC(C)NC(=S)NO | true | CCCC(C)CC(C)CC | 158.226 | 43.5679 | 0.2515 | 2 | 3 | 20 | 44.29 | |
C1OC2C1NC1=C2N=NS1 | C1OC2c3nnsc3NC12 | false | C1CC2CC3CCC3C2C1 | C1OC2c3nnsc3NC12 | 155.182 | 36.0127 | 0.4035 | 5 | 1 | 15 | 47.04 |
NCC#CC1=C(N)SC=N1 | NCC#Cc1ncsc1N | false | CCCCC1CCCC1C | c1cscn1 | 153.21 | 42.4588 | 0.0355 | 4 | 2 | 17 | 64.93 |
CCC1=NOS(=O)(=O)C1N | CCC1=NOS(=O)(=O)C1N | true | CCC1CCC(C)(C)C1C | O=S1(=O)CC=NO1 | 164.186 | 35.7062 | -0.6028 | 5 | 1 | 18 | 81.75 |
COC1=CSN=C1[N+]([O-])=O | COc1csnc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1cnsc1 | 160.154 | 35.3204 | 1.0599 | 5 | 0 | 14 | 65.26 |
C1NNC=C1C1=CSC=C1 | C1=C(c2ccsc2)CNN1 | false | C1CCC(C2CCCC2)C1 | C1=C(c2ccsc2)CNN1 | 152.222 | 43.4344 | 1.1968 | 3 | 2 | 18 | 24.06 |
CC1C2OC2C(O)S1(=O)=O | CC1C2OC2C(O)S1(=O)=O | true | CC1C2CC2C(C)C1(C)C | O=S1(=O)CC2OC2C1 | 164.182 | 33.0496 | -1.1109 | 4 | 1 | 18 | 66.9 |
CNC1=C(OC=O)SC=C1 | CNc1ccsc1OC=O | false | CCCC1CCCC1CC | c1ccsc1 | 157.194 | 40.5577 | 1.325 | 4 | 1 | 17 | 38.33 |
CC1=C(O)SC(N1)=NC=N | Cc1[nH]c(=NC=N)sc1O | false | CCCC1CC(C)C(C)C1 | N=c1[nH]ccs1 | 157.198 | 39.4182 | 0.59799 | 3 | 3 | 17 | 72.23 |
O=CC1=CSC2=C1C=CN2 | O=Cc1csc2[nH]ccc12 | false | CCC1CCC2CCCC12 | c1cc2ccsc2[nH]1 | 151.19 | 41.5632 | 2.0419 | 2 | 1 | 15 | 32.86 |
CC1CN1NS(=O)(=O)CO | CC1CN1NS(=O)(=O)CO | true | CCC(C)(C)CC1CC1C | C1CN1 | 166.202 | 35.3093 | -1.5253 | 4 | 2 | 20 | 69.41 |
CC1=NN(C=N)S(=O)(=O)C1 | CC1=NN(C=N)S(=O)(=O)C1 | true | CCC1CC(C)CC1(C)C | O=S1(=O)CC=NN1 | 161.186 | 37.5185 | -0.38523 | 4 | 1 | 17 | 73.59 |
CCC1(C)C=CNS1(=O)=O | CCC1(C)C=CNS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CC=CN1 | 161.226 | 39.8915 | 0.6018 | 2 | 1 | 21 | 46.17 |
CS(=O)(=O)NC1CC1C#N | CS(=O)(=O)NC1CC1C#N | true | CCC1CC1CC(C)(C)C | C1CC1 | 160.198 | 35.4875 | -0.55232 | 3 | 1 | 18 | 69.96 |
N=C(NC(=S)NC=O)C#C | C#CC(=N)NC(=S)NC=O | false | CCCC(C)CC(C)CC | 155.182 | 41.4931 | -0.78263 | 3 | 3 | 15 | 64.98 | |
CCNS(=O)(=O)NOCC | CCNS(=O)(=O)NOCC | true | CCCCC(C)(C)CCC | 168.218 | 37.3582 | -0.6182 | 3 | 2 | 22 | 67.43 | |
NS(=O)(=O)C1=CNCC1=C | C=C1CNC=C1S(N)(=O)=O | false | CC1CCCC1C(C)(C)C | C=C1C=CNC1 | 160.198 | 38.3329 | -0.7243 | 3 | 2 | 18 | 72.19 |
CC(=C)OC1=CSNC1=O | C=C(C)Oc1cs[nH]c1=O | false | CC(C)CC1CCCC1C | O=c1ccs[nH]1 | 157.194 | 40.3817 | 1.3488 | 3 | 1 | 17 | 42.09 |
CC=C(C=C)C1=NC=NS1 | C=CC(=CC)c1ncns1 | false | CCC(CC)C1CCCC1 | c1ncsn1 | 152.222 | 43.757 | 2.1274 | 3 | 0 | 18 | 25.78 |
CC1CCC1CS(O)(=O)=O | CC1CCC1CS(=O)(=O)O | false | CC1CCC1CC(C)(C)C | C1CCC1 | 164.226 | 38.3036 | 0.9203 | 2 | 1 | 22 | 54.37 |
NCCC=CN(O)C(N)=S | NCCC=CN(O)C(N)=S | true | CCCCCC(C)C(C)C | 161.23 | 43.2223 | -0.2163 | 3 | 3 | 21 | 75.51 | |
C=C1C(=O)C=NNS1(=O)=O | C=C1C(=O)C=NNS1(=O)=O | true | CC1CCCC(C)(C)C1C | C=C1C(=O)C=NNS1(=O)=O | 160.154 | 34.6945 | -1.012 | 4 | 1 | 14 | 75.6 |
NC1C=CCCNS1(=O)=O | NC1C=CCCNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CC=CCCN1 | 162.214 | 38.6549 | -0.8495 | 3 | 2 | 20 | 72.19 |
CS(=O)(=O)C=CCN=CN | CS(=O)(=O)C=CCN=CN | true | CCCCCCC(C)(C)C | 162.214 | 41.5302 | -0.4683 | 3 | 1 | 20 | 72.52 | |
NN=CCC1=CC(=O)NS1 | NN=CCc1cc(=O)[nH]s1 | false | CCCCC1CCC(C)C1 | O=c1ccs[nH]1 | 157.198 | 41.3231 | -0.0766 | 4 | 2 | 17 | 71.24 |
NCC(=C)C1=CC(=O)NS1 | C=C(CN)c1cc(=O)[nH]s1 | false | CCC(C)C1CCC(C)C1 | O=c1ccs[nH]1 | 156.21 | 43.0281 | 0.4083 | 3 | 2 | 18 | 58.88 |
CN1C2CC(C2)N(O)C1=S | CN1C(=S)N(O)C2CC1C2 | false | CC1C2CC(C2)C(C)C1C | S=C1NC2CC(C2)N1 | 158.226 | 40.7965 | 0.4389 | 2 | 1 | 20 | 26.71 |
C=CC1=NSC(=N1)C1CO1 | C=Cc1nsc(C2CO2)n1 | false | CCC1CCC(C2CC2)C1 | c1nsc(C2CO2)n1 | 154.194 | 38.693 | 1.2524 | 4 | 0 | 16 | 38.31 |
CCN1C(C)=CCS1(=O)=O | CCN1C(C)=CCS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)CC=CN1 | 161.226 | 39.9238 | 0.5555 | 2 | 0 | 21 | 37.38 |
NC1=CSC2=C1C(=C)C=N2 | C=C1C=Nc2scc(N)c21 | false | CC1CCC2CCC(C)C12 | C=C1C=Nc2sccc21 | 150.206 | 45.9174 | 2.0594 | 3 | 1 | 16 | 38.38 |
CCOC(=C)NC(=S)NC | C=C(NC(=S)NC)OCC | false | CCCC(C)CC(C)CC | 160.242 | 45.5594 | 0.588 | 2 | 2 | 22 | 33.29 | |
CC1=C(CN2CC2)SN=C1 | Cc1cnsc1CN1CC1 | false | CC1CCCC1CC1CC1 | c1cc(CN2CC2)sn1 | 154.238 | 42.128 | 1.26712 | 3 | 0 | 20 | 15.9 |
NC1C2CC2C2=C1N=NS2 | NC1c2nnsc2C2CC12 | false | CC1C2CCCC2C2CC12 | C1c2nnsc2C2CC12 | 153.21 | 37.6854 | 0.655 | 4 | 1 | 17 | 51.8 |
CC(C(O)C=C)S(C)(=O)=O | C=CC(O)C(C)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 164.226 | 40.5096 | -0.0336 | 3 | 1 | 22 | 54.37 | |
CNC=NCS(=O)(=O)OC | CNC=NCS(=O)(=O)OC | true | CCCCCC(C)(C)CC | 166.202 | 38.3475 | -0.8322 | 4 | 1 | 20 | 67.76 | |
OC1=CN=CC(Cl)=C1C#C | C#Cc1c(O)cncc1Cl | false | CCC1C(C)CCCC1C | c1ccncc1 | 153.568 | 38.8468 | 1.4219 | 2 | 1 | 14 | 33.12 |
N=C1C(=O)NC2=C1SC=C2 | N=C1C(=O)Nc2ccsc21 | false | CC1CC2CCCC2C1C | N=C1C(=O)Nc2ccsc21 | 152.178 | 39.7774 | 1.06807 | 3 | 2 | 14 | 52.95 |
CC1=C(Cl)C(N)=NC(=O)N1 | Cc1[nH]c(=O)nc(N)c1Cl | false | CC1CC(C)C(C)C(C)C1 | O=c1nccc[nH]1 | 159.576 | 39.0171 | 0.31392 | 3 | 2 | 16 | 71.77 |
CC1=CC=C(OC2CC2)S1 | Cc1ccc(OC2CC2)s1 | false | CC1CCC(CC2CC2)C1 | c1csc(OC2CC2)c1 | 154.234 | 42.706 | 2.59772 | 2 | 0 | 20 | 9.23 |
ClC1=C(C#N)N(C=O)C=C1 | N#Cc1c(Cl)ccn1C=O | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 154.556 | 36.3055 | 1.05148 | 3 | 0 | 13 | 45.79 |
CN1NCCCCS1(=O)=O | CN1NCCCCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CCCCNN1 | 164.23 | 38.7865 | -0.4536 | 3 | 1 | 22 | 49.41 |
NC1=C(SN=N1)C1COC1 | Nc1nnsc1C1COC1 | false | CC1CCCC1C1CCC1 | c1nnsc1C1COC1 | 157.198 | 37.8814 | 0.2341 | 5 | 1 | 17 | 61.03 |
COC1=C(C=CS1)C(C)=O | COc1sccc1C(C)=O | false | CCC1CCCC1C(C)C | c1ccsc1 | 156.206 | 40.8755 | 1.9593 | 3 | 0 | 18 | 26.3 |
COS(=O)(=O)C1NC1(C)C | COS(=O)(=O)C1NC1(C)C | true | CCC(C)(C)C1CC1(C)C | C1CN1 | 165.214 | 36.9315 | -0.3295 | 4 | 1 | 21 | 65.31 |
NC1=C(SC=C1O)N1CC1 | Nc1c(O)csc1N1CC1 | false | CC1CCC(C2CC2)C1C | c1csc(N2CC2)c1 | 156.21 | 42.6092 | 0.8559 | 4 | 2 | 18 | 49.26 |
NCC1=NSC(C#C)=C1O | C#Cc1snc(CN)c1O | false | CCC1CCC(CC)C1C | c1cnsc1 | 154.194 | 39.6052 | 0.2887 | 4 | 2 | 16 | 59.14 |
CCC(C)NS(=O)(=O)NO | CCC(C)NS(=O)(=O)NO | true | CCC(C)CC(C)(C)CC | 168.218 | 36.7307 | -0.4019 | 3 | 3 | 22 | 78.43 | |
COC1C=CCNS1(=O)=O | COC1C=CCNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CC=CCN1 | 163.198 | 36.8595 | -0.5519 | 3 | 1 | 19 | 55.4 |
CCC1=NOC(CC)=C1Cl | CCc1noc(CC)c1Cl | false | CCC1CCC(CC)C1C | c1cnoc1 | 159.616 | 40.269 | 2.4528 | 2 | 0 | 20 | 26.03 |
C=CC1=CNC2=C1SN=N2 | C=Cc1c[nH]c2nnsc12 | false | CCC1CCC2CCCC12 | c1cc2snnc2[nH]1 | 151.194 | 41.8567 | 1.6624 | 3 | 1 | 15 | 41.57 |
CC1=C(O)C(Cl)=C(C)N1N | Cc1c(O)c(Cl)c(C)n1N | false | CC1C(C)C(C)C(C)C1C | c1cc[nH]c1 | 160.604 | 40.7312 | 1.17774 | 3 | 2 | 19 | 51.18 |
CC(C)N1CC(C)S1(=O)=O | CC(C)N1CC(C)S1(=O)=O | true | CC(C)C1CC(C)C1(C)C | O=S1(=O)CCN1 | 163.242 | 40.2238 | 0.4287 | 2 | 0 | 23 | 37.38 |
CC1CCC1NS(N)(=O)=O | CC1CCC1NS(N)(=O)=O | true | CC1CCC1CC(C)(C)C | C1CCC1 | 164.23 | 38.4289 | -0.422 | 2 | 2 | 22 | 72.19 |
NCCOS(=O)(=O)NC=C | C=CNS(=O)(=O)OCCN | false | CCCCC(C)(C)CCC | 166.202 | 37.2589 | -1.0604 | 4 | 2 | 20 | 81.42 | |
CON1C(C)=CC(Cl)=C1N | COn1c(C)cc(Cl)c1N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 160.604 | 41.0954 | 1.09052 | 3 | 1 | 19 | 40.18 |
CC=CC1=C(O)C(N)=NS1 | CC=Cc1snc(N)c1O | false | CCCC1CCC(C)C1C | c1cnsc1 | 156.21 | 42.8992 | 1.464 | 4 | 2 | 18 | 59.14 |
OCC1=CC(CC#N)=CS1 | N#CCc1csc(CO)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 153.206 | 39.5588 | 1.30648 | 3 | 1 | 17 | 44.02 |
NC1=C2C(OC2=CS1)C=O | Nc1scc2c1C(C=O)O2 | false | CCC1CC2CCC(C)C12 | c1scc2c1CO2 | 155.178 | 38.1644 | 0.9627 | 4 | 1 | 15 | 52.32 |
O=CC1=CN=C2C=NSN12 | O=Cc1cnc2cnsn12 | false | CCC1CCC2CCCC12 | c1cn2sncc2n1 | 153.166 | 36.2515 | 0.6033 | 5 | 0 | 13 | 47.26 |
CC1(CCC1)C1=NSC=N1 | CC1(c2ncsn2)CCC1 | false | CC1(C2CCCC2)CCC1 | c1nc(C2CCC2)ns1 | 154.238 | 41.112 | 1.9797 | 3 | 0 | 20 | 25.78 |
CC(O)C1=C(N=NS1)C#C | C#Cc1nnsc1C(C)O | false | CCC1CCCC1C(C)C | c1csnn1 | 154.194 | 38.4778 | 0.5727 | 4 | 1 | 16 | 46.01 |
CCC1=CC2=NN=CN2S1 | CCc1cc2nncn2s1 | false | CCC1CC2CCCC2C1 | c1cc2nncn2s1 | 153.21 | 40.242 | 1.3532 | 4 | 0 | 17 | 30.19 |
NC1=C(Cl)C2=C(COC2)O1 | Nc1oc2c(c1Cl)COC2 | false | CC1CC2CCCC2C1C | c1cc2c(o1)COC2 | 159.572 | 36.6234 | 1.5454 | 3 | 1 | 16 | 48.39 |
CCCN(C(C)C)C(N)=S | CCCN(C(N)=S)C(C)C | false | CCCC(C(C)C)C(C)C | 160.286 | 48.9184 | 1.3504 | 1 | 1 | 26 | 29.26 | |
CC1C2CC3=C(SC=N3)C12 | CC1C2Cc3ncsc3C12 | false | CC1C2CC3CCCC3C12 | c1nc2c(s1)C1CC1C2 | 151.234 | 41.213 | 2.0487 | 2 | 0 | 19 | 12.89 |
CC1NS(=O)(=O)C=CC1C | CC1C=CS(=O)(=O)NC1C | false | CC1CCC(C)(C)CC1C | O=S1(=O)C=CCCN1 | 161.226 | 39.8215 | 0.4577 | 2 | 1 | 21 | 46.17 |
NC1=CSC=C1CC1CC1 | Nc1cscc1CC1CC1 | false | CC1CCCC1CC1CC1 | c1cc(CC2CC2)cs1 | 153.25 | 45.1594 | 2.2828 | 2 | 1 | 21 | 26.02 |
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