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=C1CC2=C(SN=N2)C=C1 | C=C1C=Cc2snnc2C1 | false | CC1CCC2CCCC2C1 | C=C1C=Cc2snnc2C1 | 150.206 | 41.787 | 1.6636 | 3 | 0 | 16 | 25.78 |
CC1=C(SC(=C1)C#C)C#C | C#Cc1cc(C)c(C#C)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 146.214 | 44.926 | 2.01912 | 1 | 0 | 16 | 0 |
CN=C1SNC(=N1)C(C)=C | C=C(C)c1nc(=NC)s[nH]1 | false | CCC1CCC(C(C)C)C1 | N=c1nc[nH]s1 | 155.226 | 42.6597 | 1.0348 | 3 | 1 | 19 | 41.04 |
C1CC2=C(N=CS2)N=CN1 | C1=Nc2ncsc2CCN1 | false | C1CCC2CCCC2CC1 | C1=Nc2ncsc2CCN1 | 153.21 | 41.9727 | 0.9486 | 4 | 1 | 17 | 37.28 |
C1NC11C=CC2=NSN=C12 | C1=CC2(CN2)c2nsnc21 | false | C1CC2CCC3(CC3)C2C1 | C1=CC2(CN2)c2nsnc21 | 151.194 | 38.6237 | 0.3634 | 4 | 1 | 15 | 47.72 |
CN(C=N)C1=CSN=C1C | Cc1nscc1N(C)C=N | false | CCC(C)C1CCCC1C | c1cnsc1 | 155.226 | 44.0377 | 1.49479 | 3 | 1 | 19 | 39.98 |
CC1=NC=NS(=O)(=O)C1=C | C=C1C(C)=NC=NS1(=O)=O | false | CC1CCCC(C)(C)C1C | C=C1C=NC=NS1(=O)=O | 158.182 | 39.6608 | 0.3327 | 3 | 0 | 16 | 58.86 |
O=CCC1=C(SC=C1)C#N | N#Cc1sccc1CC=O | false | CCCC1CCCC1CC | c1ccsc1 | 151.19 | 38.802 | 1.36118 | 3 | 0 | 15 | 40.86 |
C=CNC(=S)NOC1CC1 | C=CNC(=S)NOC1CC1 | true | CCCC(C)CCC1CC1 | C1CC1 | 158.226 | 43.1734 | 0.688 | 2 | 2 | 20 | 33.29 |
CC=CC=CC1=NC=CS1 | CC=CC=Cc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 151.234 | 45.962 | 2.7324 | 2 | 0 | 19 | 12.89 |
CN(C=NO)C1=NSC=C1 | CN(C=NO)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 157.198 | 40.7955 | 0.9968 | 4 | 1 | 17 | 48.72 |
CC1=NCC2=C(Cl)C=CN12 | CC1=NCc2c(Cl)ccn21 | false | CC1CCC2C(C)CCC12 | C1=NCc2cccn21 | 154.6 | 41.653 | 1.9216 | 2 | 0 | 17 | 17.29 |
CC#CC(CN)S(O)(=O)=O | CC#CC(CN)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 163.198 | 37.841 | -0.7752 | 3 | 2 | 19 | 80.39 | |
CCC1=C(Cl)C(Cl)=C(N)N1 | CCc1[nH]c(N)c(Cl)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 179.05 | 44.6031 | 2.4661 | 1 | 2 | 18 | 41.81 |
OS(=O)(=O)C1CC(C1)C=C | C=CC1CC(S(=O)(=O)O)C1 | false | CCC1CC(C(C)(C)C)C1 | C1CCC1 | 162.21 | 38.2576 | 0.8388 | 2 | 1 | 20 | 54.37 |
CCC1=C(C)SN=C1NO | CCc1c(NO)nsc1C | false | CCC1CCC(C)C1CC | c1cnsc1 | 158.226 | 41.6382 | 1.81502 | 4 | 2 | 20 | 45.15 |
O=S1(=O)C=CNCC2CC12 | O=S1(=O)C=CNCC2CC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)C=CNCC2CC21 | 159.21 | 37.9575 | -0.1359 | 3 | 1 | 19 | 46.17 |
CCC1=C(Cl)C=NN1OC | CCc1c(Cl)cnn1OC | false | CCC1CCC(C)C1CC | c1cn[nH]c1 | 160.604 | 39.119 | 1.1573 | 3 | 0 | 19 | 27.05 |
NC1=NSC2=C1CCCC2 | Nc1nsc2c1CCCC2 | false | CC1CCC2CCCCC12 | c1nsc2c1CCCC2 | 154.238 | 43.1684 | 1.6041 | 3 | 1 | 20 | 38.91 |
CN1CC=NN=CS1(=O)=O | CN1CC=NN=CS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=NN=CCN1 | 161.186 | 38.5338 | -0.7243 | 4 | 0 | 17 | 62.1 |
CCNC1=CC=C(CC)S1 | CCNc1ccc(CC)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 155.266 | 47.8607 | 2.7423 | 2 | 1 | 23 | 12.03 |
C=CCON1SC(=N)N=C1 | C=CCOn1cnc(=N)s1 | false | CCCCC1CCC(C)C1 | N=c1nc[nH]s1 | 157.198 | 37.6027 | 0.03867 | 5 | 1 | 17 | 50.9 |
CC#CCC1CNS1(=O)=O | CC#CCC1CNS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCN1 | 159.21 | 38.7775 | -0.2986 | 2 | 1 | 19 | 46.17 |
CC1=C(N)SN=C1[N+]([O-])=O | Cc1c([N+](=O)[O-])nsc1N | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 159.17 | 37.9178 | 0.94192 | 5 | 1 | 15 | 82.05 |
O=S(=O)(CC#C)NCC#C | C#CCNS(=O)(=O)CC#C | false | CCCCC(C)(C)CCC | 157.194 | 39.4555 | -0.8278 | 2 | 1 | 17 | 46.17 | |
O=C(C1CN1)C1=CSN=C1 | O=C(c1cnsc1)C1CN1 | false | CC(C1CCCC1)C1CC1 | O=C(c1cnsc1)C1CN1 | 154.194 | 38.2352 | 0.2976 | 4 | 1 | 16 | 51.9 |
CCC(=C)C1=COC=C1Cl | C=C(CC)c1cocc1Cl | false | CCC(C)C1CCCC1C | c1ccoc1 | 156.612 | 43.043 | 3.3562 | 1 | 0 | 19 | 13.14 |
NCC1=CNC(CO)=C1Cl | NCc1c[nH]c(CO)c1Cl | false | CCC1CCC(CC)C1C | c1cc[nH]c1 | 160.604 | 39.6169 | 0.6191 | 2 | 3 | 19 | 62.04 |
CC#CCC1=C(Cl)C=CO1 | CC#CCc1occc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 154.596 | 40.872 | 2.4988 | 1 | 0 | 17 | 13.14 |
CC(=C)CC=CS(C)(=O)=O | C=C(C)CC=CS(C)(=O)=O | false | CC(C)CCCC(C)(C)C | 160.238 | 43.4148 | 1.5109 | 2 | 0 | 22 | 34.14 | |
CC1=C(O)N(C=C)C(=O)S1 | C=Cn1c(O)c(C)sc1=O | false | CCC1C(C)CC(C)C1C | O=c1[nH]ccs1 | 157.194 | 41.3678 | 1.02432 | 4 | 1 | 17 | 42.23 |
CC1(C)OC=COS1(=O)=O | CC1(C)OC=COS1(=O)=O | true | CC1(C)CCCCC1(C)C | O=S1(=O)COC=CO1 | 164.182 | 34.3088 | 0.5703 | 4 | 0 | 18 | 52.6 |
OC1=CC2=C(C1)C(O)=CS2 | OC1=Cc2scc(O)c2C1 | false | CC1CC2CCC(C)C2C1 | C1=Cc2sccc2C1 | 154.19 | 40.2936 | 1.9087 | 3 | 2 | 16 | 40.46 |
NC(=S)NC(=N)C#CC=C | C=CC#CC(=N)NC(N)=S | false | CCCCC(C)CC(C)C | 153.21 | 45.6208 | -0.01373 | 2 | 3 | 17 | 61.9 | |
N#CC=CCC1=CSN=N1 | N#CC=CCc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 151.194 | 38.366 | 1.16038 | 4 | 0 | 15 | 49.57 |
CC1(O)CCC1S(O)(=O)=O | CC1(O)CCC1S(=O)(=O)O | false | CC(C)(C)C1CCC1(C)C | C1CCC1 | 166.198 | 35.1944 | -0.2124 | 3 | 2 | 20 | 74.6 |
CC1=C(CO)C(Cl)=C(N)N1 | Cc1[nH]c(N)c(Cl)c1CO | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 160.604 | 40.8749 | 1.05102 | 2 | 3 | 19 | 62.04 |
CC(=O)NS(=O)(=O)CCN | CC(=O)NS(=O)(=O)CCN | true | CCCC(C)(C)CC(C)C | 166.202 | 36.6579 | -1.589 | 4 | 2 | 20 | 89.26 | |
CN1OC2CC2N(N)C1=S | CN1OC2CC2N(N)C1=S | true | CC1CC2CC2C(C)C1C | S=C1NOC2CC2N1 | 159.214 | 39.6654 | -0.5351 | 3 | 1 | 19 | 41.73 |
NN1C(C=CNC1=S)C#C | C#CC1C=CNC(=S)N1N | false | CCC1CCCC(C)C1C | S=C1NC=CCN1 | 153.21 | 43.5211 | -0.4343 | 2 | 2 | 17 | 41.29 |
COC1=CC(OC=C)=NS1 | C=COc1cc(OC)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 157.194 | 39.491 | 1.674 | 4 | 0 | 17 | 31.35 |
CON1CC(CN)S1(=O)=O | CON1CC(CN)S1(=O)=O | true | CCC1CC(CC)C1(C)C | O=S1(=O)CCN1 | 166.202 | 35.4772 | -1.4795 | 4 | 1 | 20 | 72.63 |
CN(C)C1=COC(O)=C1Cl | CN(C)c1coc(O)c1Cl | false | CC(C)C1CCC(C)C1C | c1ccoc1 | 161.588 | 39.7098 | 1.7046 | 3 | 1 | 18 | 36.61 |
CCC1=CC(=CS1)N1CC1 | CCc1cc(N2CC2)cs1 | false | CCC1CCC(C2CC2)C1 | c1cc(N2CC2)cs1 | 153.25 | 45.91 | 2.1305 | 2 | 0 | 21 | 3.01 |
OC1CNS(=O)(=O)N2CC12 | O=S1(=O)NCC(O)C2CN21 | false | CC1CCC(C)(C)C2CC12 | O=S1(=O)NCCC2CN21 | 164.186 | 33.4233 | -2.1205 | 3 | 2 | 18 | 69.41 |
C1NC1C#CC1=CSC=N1 | C(#CC1CN1)c1cscn1 | false | C1CCC(CCC2CC2)C1 | C(#CC1CN1)c1cscn1 | 150.206 | 40.7827 | 0.4664 | 3 | 1 | 16 | 34.83 |
CCCNC1=NSC=C1O | CCCNc1nscc1O | false | CCCCC1CCCC1C | c1cnsc1 | 158.226 | 42.5595 | 1.6706 | 4 | 2 | 20 | 45.15 |
N#CC1=C2SN=CN2N=C1 | N#Cc1cnn2cnsc12 | false | CCC1CCC2CCCC12 | c1cc2sncn2n1 | 150.166 | 35.579 | 0.66248 | 5 | 0 | 12 | 53.98 |
O=CC12CC1COS2(=O)=O | O=CC12CC1COS2(=O)=O | true | CCC12CC1CCC2(C)C | O=S1(=O)OCC2CC21 | 162.166 | 31.7738 | -0.696 | 4 | 0 | 16 | 60.44 |
NC(=S)N1C2CON=CC12 | NC(=S)N1C2C=NOCC21 | false | CC(C)C1C2CCCCC21 | C1=NOCC2NC12 | 157.198 | 40.6444 | -0.7012 | 3 | 1 | 17 | 50.62 |
CC(N)C#CC1=NN=CS1 | CC(N)C#Cc1nncs1 | false | CC(C)CCC1CCCC1 | c1nncs1 | 153.21 | 40.4364 | 0.2368 | 4 | 1 | 17 | 51.8 |
CCCC1=CSC(=C1)C#C | C#Cc1cc(CCC)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 150.246 | 46.249 | 2.6819 | 1 | 0 | 20 | 0 |
COC=C1OC=CS1(=O)=O | COC=C1OC=CS1(=O)=O | true | CCCC1CCCC1(C)C | C=C1OC=CS1(=O)=O | 162.166 | 34.2368 | 0.3479 | 4 | 0 | 16 | 52.6 |
CNCCCC1=CC=NS1 | CNCCCc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 156.254 | 44.3617 | 1.2951 | 3 | 1 | 22 | 24.92 |
CCC=CC=NNC(N)=S | CCC=CC=NNC(N)=S | true | CCCCCCCC(C)C | 157.242 | 47.8441 | 0.7716 | 2 | 2 | 21 | 50.41 | |
O=S1(=O)CC(=NN1)C1CC1 | O=S1(=O)CC(C2CC2)=NN1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)CC(C2CC2)=NN1 | 160.198 | 37.0815 | -0.3146 | 3 | 1 | 18 | 58.53 |
CC1CCNCS(=O)(=O)C1 | CC1CCNCS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CCCCNC1 | 163.242 | 40.4375 | -0.0119 | 3 | 1 | 23 | 46.17 |
OC(CC#C)S(=O)(=O)C=C | C#CCC(O)S(=O)(=O)C=C | false | CCCC(C)C(C)(C)CC | 160.194 | 38.5736 | -0.1136 | 3 | 1 | 18 | 54.37 | |
CC(C#N)C1=NSC=C1C | Cc1csnc1C(C)C#N | false | CCC(C)C1CCCC1C | c1cnsc1 | 152.222 | 40.879 | 2.0786 | 3 | 0 | 18 | 36.68 |
CCCNC1=NNC=C1Cl | CCCNc1n[nH]cc1Cl | false | CCCCC1CCCC1C | c1cn[nH]c1 | 159.62 | 42.3784 | 1.885 | 2 | 2 | 20 | 40.71 |
O=S1(=O)N=CC2=CON=C12 | O=S1(=O)N=Cc2conc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)N=Cc2conc21 | 158.138 | 31.2828 | -0.2042 | 4 | 0 | 12 | 72.53 |
NN=CC1=CC(=NS1)C#C | C#Cc1cc(C=NN)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 151.194 | 41.8304 | 0.417 | 4 | 1 | 15 | 51.27 |
CC1=CC(C)(C)NC(=S)N1 | CC1=CC(C)(C)NC(=S)N1 | true | CC1CC(C)CC(C)(C)C1 | S=C1NC=CCN1 | 156.254 | 46.7054 | 1.1465 | 1 | 2 | 22 | 24.06 |
OS(=O)(=O)C1CC1CC=O | O=CCC1CC1S(=O)(=O)O | false | CCCC1CC1C(C)(C)C | C1CC1 | 164.182 | 34.1246 | -0.1483 | 3 | 1 | 18 | 71.44 |
CC1=CC2=C(S1)C=C(O)N2 | Cc1cc2[nH]c(O)cc2s1 | false | CC1CC2CC(C)CC2C1 | c1cc2sccc2[nH]1 | 153.206 | 42.5775 | 2.24342 | 2 | 2 | 17 | 36.02 |
CC1CC2OS(=O)(=O)C2C1 | CC1CC2OS(=O)(=O)C2C1 | true | CC1CC2CC(C)(C)C2C1 | O=S1(=O)OC2CCCC21 | 162.21 | 35.9788 | 0.5135 | 3 | 0 | 20 | 43.37 |
CC#CC1=NC=C(S1)C=O | CC#Cc1ncc(C=O)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 151.19 | 40.0535 | 1.327 | 3 | 0 | 15 | 29.96 |
O=S1(=O)CCC2(CCC2)C1 | O=S1(=O)CCC2(CCC2)C1 | true | CC1(C)CCC2(CCC2)C1 | O=S1(=O)CCC2(CCC2)C1 | 160.238 | 39.5548 | 0.9752 | 2 | 0 | 22 | 34.14 |
CON=CC(=C)S(N)(=O)=O | C=C(C=NOC)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 164.186 | 37.7482 | -0.5792 | 4 | 1 | 18 | 81.75 | |
COCS(=O)(=O)C(=C)C=C | C=CC(=C)S(=O)(=O)COC | false | CCCC(C)(C)C(C)CC | 162.21 | 40.1328 | 0.7048 | 3 | 0 | 20 | 43.37 | |
CCC#CCS(=O)(=O)CO | CCC#CCS(=O)(=O)CO | true | CCCCCC(C)(C)CC | 162.21 | 38.9396 | -0.2356 | 3 | 1 | 20 | 54.37 | |
CC(C=CS(C)(=O)=O)C#N | CC(C#N)C=CS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 159.21 | 38.7608 | 0.70438 | 3 | 0 | 19 | 57.93 | |
C=NN1CC=CCNC1=S | C=NN1CC=CCNC1=S | true | CCC1CCCCCC1C | S=C1NCC=CCN1 | 155.226 | 45.9957 | 0.3483 | 2 | 1 | 19 | 27.63 |
CC1=CN2SC(=N)N=C2C1 | CC1=Cn2sc(=N)nc2C1 | false | CC1CC2CC(C)CC2C1 | N=c1nc2n(s1)C=CC2 | 153.21 | 39.6097 | 0.84097 | 4 | 1 | 17 | 41.67 |
CN1C=NC2=C1SNC2=O | Cn1cnc2c(=O)[nH]sc21 | false | CC1CCC2C(C)CCC12 | O=c1[nH]sc2[nH]cnc12 | 155.182 | 39.2117 | 0.3231 | 4 | 1 | 15 | 50.68 |
C=C1CC2=NSN=C2C=C1 | C=C1C=Cc2nsnc2C1 | false | CC1CCC2CCCC2C1 | C=C1C=Cc2nsnc2C1 | 150.206 | 41.787 | 1.6636 | 3 | 0 | 16 | 25.78 |
NCC1CC(N)S(=O)(=O)O1 | NCC1CC(N)S(=O)(=O)O1 | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCCO1 | 166.202 | 35.4396 | -1.6514 | 5 | 2 | 20 | 95.41 |
CC(C1CN1)S(=O)(=O)C=C | C=CS(=O)(=O)C(C)C1CN1 | false | CCC(C)(C)C(C)C1CC1 | C1CN1 | 161.226 | 40.3695 | -0.095 | 3 | 1 | 21 | 56.08 |
OCC=C1NC(=S)N2CC12 | OCC=C1NC(=S)N2CC12 | true | CCCC1CC(C)C2CC12 | C=C1NC(=S)N2CC12 | 156.21 | 41.3965 | -0.5651 | 2 | 2 | 18 | 35.27 |
NC1=NC(C=C)=C(CO)S1 | C=Cc1nc(N)sc1CO | false | CCC1CC(C)CC1CC | c1cscn1 | 156.21 | 42.5402 | 0.8606 | 4 | 2 | 18 | 59.14 |
NS(=O)(=O)C1CNC(=O)C1 | NS(=O)(=O)C1CNC(=O)C1 | true | CC1CCC(C(C)(C)C)C1 | O=C1CCCN1 | 164.186 | 34.5219 | -1.8366 | 3 | 2 | 18 | 89.26 |
CC(C)CC1=CSC(N)=N1 | CC(C)Cc1csc(N)n1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 156.254 | 45.0684 | 1.9238 | 3 | 1 | 22 | 38.91 |
CC1CN(C=N)C(=S)N1O | CC1CN(C=N)C(=S)N1O | true | CCC1CC(C)C(C)C1C | S=C1NCCN1 | 159.214 | 41.1752 | 0.27367 | 3 | 2 | 19 | 50.56 |
COCC1=CSC(N1)=NC | CN=c1[nH]c(COC)cs1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 158.226 | 40.8697 | 0.7531 | 3 | 1 | 20 | 37.38 |
OCC1=CSC=C1C1CN1 | OCc1cscc1C1CN1 | false | CCC1CCCC1C1CC1 | c1cc(C2CN2)cs1 | 155.222 | 40.9855 | 0.8847 | 3 | 2 | 19 | 42.17 |
CCN=CNC(=S)NC=O | CCN=CNC(=S)NC=O | true | CCCCCC(C)CCC | 159.214 | 43.9664 | -0.3449 | 3 | 2 | 19 | 53.49 | |
NC1=CC(=CS1)C(=C)C#C | C#CC(=C)c1csc(N)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 149.218 | 46.5984 | 1.9767 | 2 | 1 | 17 | 26.02 |
COC1=C(CCO)N=CS1 | COc1scnc1CCO | false | CCCC1CCCC1CC | c1cscn1 | 159.21 | 39.4558 | 0.6865 | 4 | 1 | 19 | 42.35 |
NCCC1=CC(=N)N(O)S1 | N=c1cc(CCN)sn1O | false | CCCC1CC(C)C(C)C1 | N=c1ccs[nH]1 | 159.214 | 38.1066 | -0.23243 | 5 | 3 | 19 | 75.03 |
CCC1=C(N)SC(C)=C1Cl | CCc1c(N)sc(C)c1Cl | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 175.684 | 47.8564 | 2.85452 | 2 | 1 | 20 | 26.02 |
CNS(=O)(=O)NOC1CC1 | CNS(=O)(=O)NOC1CC1 | true | CCC(C)(C)CCC1CC1 | C1CC1 | 166.202 | 35.2222 | -0.8658 | 3 | 2 | 20 | 67.43 |
C=C1CCC(C=O)S1(=O)=O | C=C1CCC(C=O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | C=C1CCCS1(=O)=O | 160.194 | 37.1458 | 0.2762 | 3 | 0 | 18 | 51.21 |
CC1=CC=NOS(=O)(=O)C1 | CC1=CC=NOS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CC=CC=NO1 | 161.182 | 37.1208 | 0.2785 | 4 | 0 | 17 | 55.73 |
CN(CC1CN1)C(=S)NO | CN(CC1CN1)C(=S)NO | true | CCC(C)C(C)CC1CC1 | C1CN1 | 161.23 | 41.9409 | -0.8463 | 3 | 3 | 21 | 57.44 |
CCOC1=CCCS1(=O)=O | CCOC1=CCCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CCC1 | 162.21 | 38.1128 | 0.6828 | 3 | 0 | 20 | 43.37 |
CC1=CCN(C=C1)C(N)=S | CC1=CCN(C(N)=S)C=C1 | false | CC1CCC(C(C)C)CC1 | C1=CCNC=C1 | 154.238 | 46.3884 | 1.0056 | 1 | 1 | 20 | 29.26 |
OC1=C2C(NC2=NS1)C#C | C#CC1Nc2nsc(O)c21 | false | CCC1CC2CCC(C)C12 | c1snc2c1CN2 | 152.178 | 38.9755 | 0.9485 | 4 | 2 | 14 | 45.15 |
OCC1NC2=C(O)SC=C12 | OCC1Nc2c1csc2O | false | CCC1CC2C(C)CCC12 | c1scc2c1CN2 | 157.194 | 39.4333 | 0.9126 | 4 | 3 | 17 | 52.49 |
CC1(CO1)C(=C)NC(N)=S | C=C(NC(N)=S)C1(C)CO1 | false | CC(C)CC(C)C1(C)CC1 | C1CO1 | 158.226 | 43.4181 | 0.1222 | 2 | 2 | 20 | 50.58 |
CNCC1=C(CO)SC=N1 | CNCc1ncsc1CO | false | CCCC1CCCC1CC | c1cscn1 | 158.226 | 40.8005 | 0.3548 | 4 | 2 | 20 | 45.15 |
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