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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC#CCCS(=O)(=O)C(O)C(N)=N | CC#CCCS(=O)(=O)C(O)C(=N)N | false | CCCCCC(C)(C)C(C)C(C)C | 204.251 | 49.7747 | -0.93103 | 4 | 3 | 25 | 104.24 | |
NC(=N)C1=NSC=C1C=CCC=C | C=CCC=Cc1csnc1C(=N)N | false | CCCCCC1CCCC1C(C)C | c1cnsc1 | 193.275 | 56.9781 | 2.01647 | 3 | 2 | 24 | 62.76 |
CCC1C2OC3C1C2S(=O)(=O)C3O | CCC1C2OC3C1C2S(=O)(=O)C3O | true | CCC1C2CC3C1C2C(C)(C)C3C | O=S1(=O)CC2OC3CC2C31 | 204.247 | 44.6466 | -0.4748 | 4 | 1 | 25 | 63.6 |
O=CC(=O)N1N=CC2CC2S1(=O)=O | O=CC(=O)N1N=CC2CC2S1(=O)=O | true | CCC(C)C1CCC2CC2C1(C)C | O=S1(=O)NN=CC2CC21 | 202.191 | 42.2168 | -1.2684 | 5 | 0 | 19 | 83.88 |
CC=CCCN1CC2CC2S1(=O)=O | CC=CCCN1CC2CC2S1(=O)=O | true | CCCCCC1CC2CC2C1(C)C | O=S1(=O)NCC2CC21 | 201.291 | 51.8188 | 0.9865 | 2 | 0 | 28 | 37.38 |
NC=CC(=O)NNC1CCS1(=O)=O | NC=CC(=O)NNC1CCS1(=O)=O | true | CCCC(C)CCC1CCC1(C)C | O=S1(=O)CCC1 | 205.239 | 46.7976 | -1.7758 | 5 | 3 | 24 | 101.29 |
CC1(COCO1)C1COS(=O)(=O)C1 | CC1(C2COS(=O)(=O)C2)COCO1 | false | CC1(C)CCC(C2(C)CCCC2)C1 | O=S1(=O)CC(C2COCO2)CO1 | 208.235 | 43.5378 | -0.2744 | 5 | 0 | 25 | 61.83 |
CC1NCC1(N)C(N)C1=NC=CS1 | CC1NCC1(N)C(N)c1nccs1 | false | CC1CCC1(C)C(C)C1CCCC1 | c1csc(CC2CNC2)n1 | 198.295 | 53.4255 | -0.1679 | 5 | 3 | 27 | 76.96 |
OC1CS(=O)(=O)N2N3CC3CN=C12 | O=S1(=O)CC(O)C2=NCC3CN3N21 | false | CC1CC(C)(C)C2C1CCC1CC12 | O=S1(=O)CCC2=NCC3CN3N21 | 203.223 | 44.4286 | -1.996 | 5 | 1 | 22 | 72.98 |
N=CNC1CC1COC1=CN=NS1 | N=CNC1CC1COc1cnns1 | false | CCCC1CC1CCC1CCCC1 | c1nnsc1OCC1CC1 | 198.251 | 49.2184 | 0.50207 | 5 | 2 | 23 | 70.89 |
NCC1C(=O)OC2=NC=C(Cl)C=C12 | NCC1C(=O)Oc2ncc(Cl)cc21 | false | CCC1C(C)CC2CCC(C)CC21 | O=C1Cc2cccnc2O1 | 198.609 | 46.6774 | 0.6963 | 4 | 1 | 20 | 65.21 |
O=C(C#C)C1=C(SC=C1)C=CC#N | C#CC(=O)c1ccsc1C=CC#N | false | CCCCC1CCCC1C(C)CC | c1ccsc1 | 187.223 | 52.1295 | 2.10078 | 3 | 0 | 18 | 40.86 |
N=CN(C1CC(=O)C1)C1=CSN=N1 | N=CN(c1csnn1)C1CC(=O)C1 | false | CCC(C1CCCC1)C1CC(C)C1 | O=C1CC(Nc2csnn2)C1 | 196.235 | 49.2007 | 0.68307 | 5 | 1 | 21 | 69.94 |
NC1C2C=COC11CC2OS1(=O)=O | NC1C2C=COC13CC2OS3(=O)=O | false | CC1C2CCCC13CC2CC3(C)C | O=S1(=O)OC2CC13CC2C=CO3 | 203.219 | 42.8312 | -0.6976 | 5 | 1 | 22 | 78.62 |
CCC=C(CC)CS(=O)(=O)ON=C | C=NOS(=O)(=O)CC(=CCC)CC | false | CCCC(CC)CC(C)(C)CCC | 205.279 | 53.0858 | 1.6948 | 4 | 0 | 28 | 55.73 | |
OC1C(NN=C)C=CC=CS1(=O)=O | C=NNC1C=CC=CS(=O)(=O)C1O | false | CCCC1CCCCC(C)(C)C1C | O=S1(=O)C=CC=CCC1 | 202.235 | 49.6793 | -0.6231 | 5 | 2 | 23 | 78.76 |
NC1CC2=C1C(=N)C(Cl)=CC(=O)N2 | N=c1c(Cl)cc(=O)[nH]c2c1C(N)C2 | false | CC1CC(C)C(C)C2C(C)CC2C1 | N=c1ccc(=O)[nH]c2c1CC2 | 197.625 | 48.5598 | 0.06367 | 3 | 3 | 21 | 82.73 |
O=C1CCC(CN1)S(=O)(=O)N1CC1 | O=C1CCC(S(=O)(=O)N2CC2)CN1 | false | CC1CCC(C(C)(C)C2CC2)CC1 | O=C1CCC(S(=O)(=O)N2CC2)CN1 | 204.251 | 46.5245 | -1.0896 | 3 | 1 | 25 | 66.25 |
CC(C=NO)N(C)C1=C(O)C=CS1 | CC(C=NO)N(C)c1sccc1O | false | CCCC(C)C(C)C1CCCC1C | c1ccsc1 | 200.263 | 54.1273 | 1.7384 | 5 | 2 | 25 | 56.06 |
CC1=C(C)C2=C(S1)N1CC2(C1)C#C | C#CC12CN(C1)c1sc(C)c(C)c12 | false | CCC12CC(C1)C1CC(C)C(C)C12 | c1cc2c(s1)N1CC2C1 | 189.283 | 56.517 | 2.06954 | 2 | 0 | 24 | 3.24 |
CN1C(=C)C(O)C2=NS(=O)(=O)N=C12 | C=C1C(O)C2=NS(=O)(=O)N=C2N1C | false | CC1C(C)C2CC(C)(C)CC2C1C | C=C1CC2=NS(=O)(=O)N=C2N1 | 201.207 | 46.6996 | -1.0957 | 4 | 1 | 20 | 82.33 |
CC(N1C2CC(=O)CC12)S(O)(=O)=O | CC(N1C2CC(=O)CC21)S(=O)(=O)O | false | CC1CC2C(C1)C2C(C)C(C)(C)C | O=C1CC2NC2C1 | 205.235 | 44.6666 | -0.3641 | 4 | 1 | 24 | 74.45 |
CN1CC2=COC(C2)CONC1=S | CN1CC2=COC(CONC1=S)C2 | false | CC1CCCC2CCC(C2)CC1C | S=C1NCC2=COC(CON1)C2 | 200.263 | 51.8887 | 0.4107 | 3 | 1 | 25 | 33.73 |
CN(C)CCN1CCNC(=S)N1C | CN(C)CCN1CCNC(=S)N1C | true | CC(C)CCC1CCCC(C)C1C | S=C1NCCNN1 | 202.327 | 58.4907 | -0.4151 | 3 | 1 | 31 | 21.75 |
CCC1CC2C=CS(=O)(=O)CCN12 | CCC1CC2C=CS(=O)(=O)CCN21 | false | CCC1CC2CCC(C)(C)CCC12 | O=S1(=O)C=CC2CCN2CC1 | 201.291 | 52.1168 | 0.7814 | 3 | 0 | 28 | 37.38 |
CS(=O)(=O)N1CCC2N1C=NC2=N | CS(=O)(=O)N1CCC2C(=N)N=CN21 | false | CC1CCC2C1CCC2C(C)(C)C | N=C1N=CN2NCCC12 | 202.239 | 48.0125 | -0.74353 | 4 | 1 | 23 | 76.83 |
CC=C(C)C(C=C)S(=O)(=O)C=NO | C=CC(C(C)=CC)S(=O)(=O)C=NO | false | CCCC(C)(C)C(CC)C(C)CC | 203.263 | 52.6143 | 1.3395 | 4 | 1 | 26 | 66.73 | |
CC=CC(=CC1=CC(=O)SN1)C#C | C#CC(C=CC)=Cc1cc(=O)s[nH]1 | false | CCCC(CC)CC1CCC(C)C1 | O=c1cc[nH]s1 | 191.255 | 56.5637 | 2.0291 | 2 | 1 | 22 | 32.86 |
NC=C1CC2=C(O)OC=C2S1(=O)=O | NC=C1Cc2c(coc2O)S1(=O)=O | false | CCC1CC2C(C)CCC2C1(C)C | C=C1Cc2cocc2S1(=O)=O | 201.203 | 43.533 | 0.1151 | 5 | 2 | 20 | 93.53 |
COCC1(N)C(C)=CC2=C1C=NS2 | COCC1(N)C(C)=Cc2sncc21 | false | CCCC1(C)C(C)CC2CCCC21 | C1=Cc2sncc2C1 | 196.275 | 53.5064 | 1.3604 | 4 | 1 | 25 | 48.14 |
CCC(N)=C(COC)S(=O)(=O)NO | CCC(N)=C(COC)S(=O)(=O)NO | true | CCCC(C(C)CC)C(C)(C)CC | 210.255 | 47.2224 | -0.4783 | 5 | 3 | 27 | 101.65 | |
CCON=C1OC2=C(S1)C(C)=NN2 | CCON=c1oc2[nH]nc(C)c2s1 | false | CCCCC1CC2CCC(C)C2C1 | N=c1oc2[nH]ncc2s1 | 199.235 | 48.1627 | 1.37802 | 5 | 1 | 22 | 63.41 |
O=S(=O)(CN1CC=NN=C1)C1CC1 | O=S(=O)(CN1C=NN=CC1)C1CC1 | false | CC(C)(CC1CCCCC1)C1CC1 | O=S(=O)(CN1C=NN=CC1)C1CC1 | 201.251 | 50.4988 | -0.1492 | 5 | 0 | 24 | 62.1 |
NC1COC2=C1SC(C1CC1)=C2Cl | NC1COc2c1sc(C1CC1)c2Cl | false | CC1CCC2C(C)C(C3CC3)CC12 | c1c(C2CC2)sc2c1OCC2 | 215.705 | 53.7274 | 2.6711 | 3 | 1 | 23 | 35.25 |
CC(C=CS(O)(=O)=O)=CC=CCO | CC(C=CS(=O)(=O)O)=CC=CCO | false | CCCCCC(C)CCC(C)(C)C | 204.247 | 50.6714 | 0.8827 | 3 | 2 | 25 | 74.6 | |
O=S1(=O)OCC2C=CC=CC22CC12 | O=S1(=O)OCC2C=CC=CC23CC31 | false | CC1(C)CCC2CCCCC23CC13 | O=S1(=O)OCC2C=CC=CC23CC31 | 198.243 | 47.4798 | 0.8473 | 3 | 0 | 23 | 43.37 |
CC#CC1(C)C(C#C)C1S(O)(=O)=O | C#CC1C(S(=O)(=O)O)C1(C)C#CC | false | CCCC1(C)C(CC)C1C(C)(C)C | C1CC1 | 198.243 | 49.2166 | 0.5354 | 2 | 1 | 23 | 54.37 |
C(C1=NC=CS1)C1=CC=COCO1 | C1=COCOC(Cc2nccs2)=C1 | false | C1CCCC(CC2CCCC2)CC1 | C1=COCOC(Cc2nccs2)=C1 | 195.243 | 50.078 | 2.0875 | 4 | 0 | 22 | 31.35 |
OC1(CCC1=O)C1=C(SC=N1)C=O | O=Cc1scnc1C1(O)CCC1=O | false | CCC1CCCC1C1(C)CCC1C | O=C1CCC1c1cscn1 | 197.215 | 45.6393 | 0.5061 | 5 | 1 | 20 | 67.26 |
OS(=O)(=O)C12CC3N=C(N1)C1C3C21 | O=S(=O)(O)C12CC3N=C(N1)C1C3C12 | false | CC(C)(C)C12CC3CC(C1)C1C3C12 | C1C2N=C3NC1C1C3C21 | 200.219 | 43.7253 | -0.7797 | 4 | 2 | 21 | 78.76 |
CC#CCC=NNC1=NSC=C1C | CC#CCC=NNc1nscc1C | false | CCCCCCCC1CCCC1C | c1cnsc1 | 193.275 | 57.0327 | 2.26262 | 4 | 1 | 24 | 37.28 |
CC12CCNC3=CSC(COC1)=C23 | CC12CCNc3csc(c31)COC2 | false | CC12CCCC3CCC(CCC1)C32 | c1sc2c3c1NCCC3COC2 | 195.287 | 54.4337 | 2.3516 | 3 | 1 | 26 | 21.26 |
C1C2COC(=NNC12)C1=NC=NS1 | c1nsc(C2=NNC3CC3CO2)n1 | false | C1CCC(C2CCC3CC3CC2)C1 | c1nsc(C2=NNC3CC3CO2)n1 | 196.235 | 47.4287 | 0.208 | 6 | 1 | 21 | 59.4 |
CC=CS(=O)(=O)NC1=NSC=C1Cl | CC=CS(=O)(=O)Nc1nscc1Cl | false | CCCC(C)(C)CC1CCCC1C | c1cnsc1 | 238.721 | 54.4805 | 2.0718 | 4 | 1 | 20 | 59.06 |
CC1=CC2=C(S1)C1NC2(C=C)C1O | C=CC12NC(c3sc(C)cc31)C2O | false | CCC12CC(C3CC(C)CC31)C2C | c1cc2c(s1)C1CC2N1 | 193.271 | 52.8145 | 1.45662 | 3 | 2 | 24 | 32.26 |
C1OC2=NN=CC2N=C2SNC=C12 | C1=NN=C2OCC3=CNSC3=NC12 | false | C1CC2CCC3CCCC3CC2C1 | C1=NN=C2OCC3=CNSC3=NC12 | 194.219 | 51.9117 | 0.3169 | 6 | 1 | 19 | 58.34 |
CC=COCCC1=CC(O)=C(O)S1 | CC=COCCc1cc(O)c(O)s1 | false | CCCCCCC1CC(C)C(C)C1 | c1ccsc1 | 200.259 | 52.1186 | 2.252 | 4 | 2 | 25 | 49.69 |
CC1OCC=C(C)C(=C1)S(N)(=O)=O | CC1=CCOC(C)C=C1S(N)(=O)=O | false | CC1CCCC(C)C(C(C)(C)C)C1 | C1=CCOCC=C1 | 203.263 | 50.3612 | 0.5238 | 3 | 1 | 26 | 69.39 |
S=C1NNCC2(COC3COC23)N1 | S=C1NNCC2(COC3COC32)N1 | false | CC1CCCC2(CCC3CCC32)C1 | S=C1NNCC2(COC3COC32)N1 | 201.251 | 49.0831 | -1.4949 | 4 | 3 | 24 | 54.55 |
CC1=C(C#C)C2=CSN=C2C(O)=C1 | C#Cc1c(C)cc(O)c2nscc12 | false | CCC1C(C)CC(C)C2CCCC12 | c1ccc2nscc2c1 | 189.239 | 53.9568 | 2.29162 | 3 | 1 | 20 | 33.12 |
C=C1C2COCS(=O)(=O)C1C(=N)N2 | C=C1C2COCS(=O)(=O)C1C(=N)N2 | true | CC1CC2CCCC(C)(C)C1C2C | C=C1C2COCS(=O)(=O)C1C(=N)N2 | 202.235 | 47.3172 | -0.73723 | 4 | 2 | 23 | 79.25 |
OC1=C(SN=C1C(=C)NC=O)C#N | C=C(NC=O)c1nsc(C#N)c1O | false | CCCC(C)C1CCC(CC)C1C | c1cnsc1 | 195.203 | 46.7275 | 0.43708 | 5 | 2 | 18 | 86.01 |
CC(C=NN)C(=C)C1=NC(C)=NS1 | C=C(c1nc(C)ns1)C(C)C=NN | false | CCCC(C)C(C)C1CCC(C)C1 | c1ncsn1 | 196.279 | 55.5234 | 1.44032 | 5 | 1 | 25 | 64.16 |
N#CC1=CSC2=C1CNC21CNC1 | N#Cc1csc2c1CNC21CNC1 | false | CCC1CCC2C1CCC21CCC1 | c1cc2c(s1)C1(CNC1)NC2 | 191.259 | 50.4214 | 0.52148 | 4 | 2 | 22 | 47.85 |
CCC1(C(N)=N)C(=O)C=CS1(=O)=O | CCC1(C(=N)N)C(=O)C=CS1(=O)=O | false | CCC1(C(C)C)C(C)CCC1(C)C | O=C1C=CS(=O)(=O)C1 | 202.235 | 48.0029 | -0.41763 | 4 | 2 | 23 | 101.08 |
CN(C)CC1C(O)C1C1=NSN=C1 | CN(C)CC1C(O)C1c1cnsn1 | false | CC(C)CC1C(C)C1C1CCCC1 | c1nsnc1C1CC1 | 199.279 | 50.7008 | 0.174 | 5 | 1 | 26 | 49.25 |
CC1=C2NCC3C(C#N)C3C2=CS1 | Cc1scc2c1NCC1C(C#N)C21 | false | CCC1C2CCC3C(C)CCC3C12 | c1scc2c1NCC1CC21 | 190.271 | 52.8797 | 2.3352 | 3 | 1 | 23 | 35.82 |
CCC1C2C1(O)C(C)COS2(=O)=O | CCC1C2C1(O)C(C)COS2(=O)=O | true | CCC1C2C(C)(C)CCC(C)C12C | O=S1(=O)OCCC2CC21 | 206.263 | 46.5546 | 0.122 | 4 | 1 | 27 | 63.6 |
CNN(CCC(C)=C)S(=O)(=O)C#N | C=C(C)CCN(NC)S(=O)(=O)C#N | false | CCC(CCC(C)C)C(C)(C)CC | 203.267 | 49.7295 | 0.19988 | 4 | 1 | 26 | 73.2 | |
CCC1NC2CC2(C1=C)S(C)(=O)=O | C=C1C(CC)NC2CC12S(C)(=O)=O | false | CCC1CC2CC2(C(C)(C)C)C1C | C=C1CNC2CC12 | 201.291 | 52.3345 | 0.4801 | 3 | 1 | 28 | 46.17 |
CNN(C=N)C=CS(=O)(=O)NC=C | C=CNS(=O)(=O)C=CN(C=N)NC | false | CCCC(C)(C)CCC(CC)CC | 204.255 | 51.0749 | -0.43603 | 4 | 3 | 25 | 85.29 | |
CC1=CSC2=C1C1OC3CC3C1C2 | Cc1csc2c1C1OC3CC3C1C2 | false | CC1CCC2CC3C4CC4CC3C12 | c1cc2c(s1)CC1C2OC2CC21 | 192.283 | 51.971 | 2.68862 | 2 | 0 | 25 | 9.23 |
CNCC(C=C)S(=O)(=O)ON=CN | C=CC(CNC)S(=O)(=O)ON=CN | false | CCCCC(C)(C)C(CC)CCC | 207.255 | 50.5959 | -0.9912 | 5 | 2 | 26 | 93.78 | |
C=C1CC2=NSN=C2C2CCCC12 | C=C1Cc2nsnc2C2CCCC12 | false | CC1CC2CCCC2C2CCCC12 | C=C1Cc2nsnc2C2CCCC12 | 192.287 | 52.835 | 2.5341 | 3 | 0 | 25 | 25.78 |
O=C1NC(=CS1)N1N=CCCC1=O | O=C1CCC=NN1c1csc(=O)[nH]1 | false | CC1CCC(C2CCCCC2C)C1 | O=C1CCC=NN1c1csc(=O)[nH]1 | 197.219 | 50.1517 | 0.549 | 4 | 1 | 20 | 65.53 |
CC1CC1(C)CN(C(C)=N)C(N)=S | CC(=N)N(CC1(C)CC1C)C(N)=S | false | CC(C)C(CC1(C)CC1C)C(C)C | C1CC1 | 199.323 | 58.7801 | 1.57527 | 2 | 2 | 30 | 53.11 |
CCC1(N)CNC(C=C1)S(N)(=O)=O | CCC1(N)C=CC(S(N)(=O)=O)NC1 | false | CCC1(C)CCC(C(C)(C)C)CC1 | C1=CCNCC1 | 205.283 | 51.2473 | -1.1321 | 4 | 3 | 28 | 98.21 |
OC1(CN(CS1(=O)=O)C=N)C1CN1 | N=CN1CC(O)(C2CN2)S(=O)(=O)C1 | false | CCC1CC(C)(C)C(C)(C2CC2)C1 | O=S1(=O)CNCC1C1CN1 | 205.239 | 46.017 | -2.05823 | 5 | 3 | 24 | 103.4 |
NCCC(=C)CON1SC(=O)N=C1 | C=C(CCN)COn1cnc(=O)s1 | false | CCCC(C)CCC1CCC(C)C1 | O=c1nc[nH]s1 | 201.251 | 50.6324 | -0.3616 | 6 | 1 | 24 | 70.14 |
O=C1C=CCN=CN2C=CSC2=N1 | O=C1C=CCN=CN2C=CSC2=N1 | true | CC1CCCCCC2CCCC2C1 | O=C1C=CCN=CN2C=CSC2=N1 | 193.231 | 53.511 | 0.9871 | 4 | 0 | 20 | 45.03 |
OCC1=CC(C=C1)C1=CC(=N)SN1 | N=c1cc(C2C=CC(CO)=C2)[nH]s1 | false | CCC1CCC(C2CCC(C)C2)C1 | N=c1cc(C2C=CC=C2)[nH]s1 | 194.259 | 51.5742 | 1.12777 | 3 | 3 | 23 | 59.87 |
C=C1OCC(C=O)=CC2=C1SC=C2 | C=C1OCC(C=O)=Cc2ccsc21 | false | CCC1CCC(C)C2CCCC2C1 | C=C1OCC=Cc2ccsc21 | 192.239 | 53.346 | 2.3313 | 3 | 0 | 21 | 26.3 |
CCC1C(CO)OC2=CSC(=N)N12 | CCC1C(CO)Oc2csc(=N)n21 | false | CCC1CC2CCC(C)C2C1CC | N=c1scc2n1CCO2 | 200.263 | 48.9935 | 0.73347 | 5 | 2 | 25 | 58.24 |
CCNC(=O)C1(N)C2NC(=S)NC12 | CCNC(=O)C1(N)C2NC(=S)NC21 | false | CCCC(C)C1(C)C2CC(C)CC21 | S=C1NC2CC2N1 | 200.267 | 52.0475 | -1.9515 | 3 | 4 | 25 | 79.18 |
OC1CC2(C1)N(C=CS2(=O)=O)N=C | C=NN1C=CS(=O)(=O)C12CC(O)C2 | false | CCC1CCC(C)(C)C12CC(C)C2 | O=S1(=O)C=CNC12CCC2 | 202.235 | 47.4196 | -0.3454 | 5 | 1 | 23 | 69.97 |
CCNC(=S)N1CC(=O)C=CCN1 | CCNC(=S)N1CC(=O)C=CCN1 | true | CCCC(C)C1CCCCC(C)C1 | O=C1C=CCNNC1 | 199.279 | 55.1304 | -0.1737 | 3 | 2 | 26 | 44.37 |
CC#CCC(COC=O)NC(N)=S | CC#CCC(COC=O)NC(N)=S | true | CCCCC(CCCC)CC(C)C | 200.263 | 53.7921 | -0.2254 | 3 | 2 | 25 | 64.35 | |
CS(=O)(=O)NC1=NCC(CC#N)=C1 | CS(=O)(=O)NC1=NCC(CC#N)=C1 | true | CCCC1CCC(CC(C)(C)C)C1 | C1=CCN=C1 | 199.235 | 48.5945 | -0.21222 | 4 | 1 | 22 | 82.32 |
CC1C=CC2CC12N1N=NSC1=O | CC1C=CC2CC12n1nnsc1=O | false | CC1CCCC1C12CC1CCC2C | O=c1snnn1C12CC=CC1C2 | 195.247 | 48.554 | 0.6209 | 5 | 0 | 22 | 47.78 |
CC1=CC2(N)CNC2C2=NSC=C12 | CC1=CC2(N)CNC2c2nscc21 | false | CC1CC2(C)CCC2C2CCCC12 | C1=CC2CNC2c2nscc21 | 193.275 | 53.4271 | 0.9018 | 4 | 2 | 24 | 50.94 |
CC1(O)CC=CCNS(=O)(=O)C1N | CC1(O)CC=CCNS(=O)(=O)C1N | true | CC1C(C)(C)CCCCCC1(C)C | O=S1(=O)CCCC=CCN1 | 206.267 | 49.2787 | -1.0985 | 4 | 3 | 27 | 92.42 |
NCC1C2CC2C2=C(N)SC(=N)N12 | N=c1sc(N)c2n1C(CN)C1CC21 | false | CCC1C2CC2C2C(C)CC(C)C12 | N=c1scc2n1CC1CC21 | 196.279 | 51.5155 | 0.22817 | 5 | 3 | 25 | 80.82 |
CCC1=COC(CC2=NSN=N2)C1 | CCC1=COC(Cc2nnsn2)C1 | false | CCC1CCC(CC2CCCC2)C1 | C1=COC(Cc2nnsn2)C1 | 197.263 | 49.272 | 1.5584 | 5 | 0 | 24 | 47.9 |
ClC1=CN2C=C1C(=O)NC=NN=C2 | O=c1[nH]cnncn2cc(Cl)c1c2 | false | CC1CCCCCC2CC(C)C1C2 | O=c1[nH]cnncn2ccc1c2 | 196.597 | 47.4317 | 0.6332 | 4 | 1 | 18 | 63.05 |
C=C1NC(=S)N2C(CC3CN23)C1=C | C=C1NC(=S)N2C(CC3CN32)C1=C | false | CC1CC(C)C2C3CC3CC2C1C | C=C1NC(=S)N2C(CC3CN32)C1=C | 193.275 | 54.7517 | 0.6179 | 2 | 1 | 24 | 18.28 |
CCC(=C)N(OCCO)C(=S)NN | C=C(CC)N(OCCO)C(=S)NN | false | CCCCC(C(C)CC)C(C)CC | 205.283 | 54.2289 | -0.1158 | 4 | 3 | 28 | 70.75 | |
OC1=CSC=C1NC(CC=O)C#N | N#CC(CC=O)Nc1cscc1O | false | CCCC(CC)CC1CCCC1C | c1ccsc1 | 196.231 | 49.6885 | 1.34678 | 5 | 2 | 21 | 73.12 |
O=C1SN2C(NC3C4NCCC234)=N1 | O=c1nc2n(s1)C13CCNC1C3N2 | false | CC1CC2CC3C4CCCC43C2C1 | O=c1nc2n(s1)C13CCNC1C3N2 | 196.235 | 48.1664 | -0.8303 | 6 | 2 | 21 | 58.95 |
CCC(CC)NN(C)C(=S)NC=O | CCC(CC)NN(C)C(=S)NC=O | true | CCCC(C)C(C)CC(CC)CC | 203.311 | 57.0664 | 0.6423 | 3 | 2 | 30 | 44.37 | |
CC#CC1=C(OC=C)C(=O)SN1N | C=COc1c(C#CC)n(N)sc1=O | false | CCCC1C(C)CC(C)C1CCC | O=c1cc[nH]s1 | 196.231 | 52.1064 | 0.5173 | 5 | 1 | 21 | 57.25 |
CC=CC1C2NC(C=O)S(=O)(=O)C12 | CC=CC1C2NC(C=O)S(=O)(=O)C12 | true | CCCC1C2CC(CC)C(C)(C)C12 | O=S1(=O)CNC2CC21 | 201.247 | 47.7875 | -0.5275 | 4 | 1 | 24 | 63.24 |
CC1C=CC2C3C2C2=CSN=C2N13 | CC1C=CC2C3c4csnc4N1C23 | false | CC1CCC2C3C4CCCC4C1C23 | C1=CC2C3c4csnc4N(C1)C23 | 190.271 | 53.214 | 2.0034 | 3 | 0 | 23 | 16.13 |
CN1C=CC2=C1SC1=C2NC2CC12 | Cn1ccc2c3c(sc21)C1CC1N3 | false | CC1CCC2C1CC1C3CC3CC21 | c1cc2c3c(sc2[nH]1)C1CC1N3 | 190.271 | 55.5647 | 2.5212 | 3 | 1 | 23 | 16.96 |
CC#CS(=O)(=O)OC1C2CCC1O2 | CC#CS(=O)(=O)OC1C2CCC1O2 | true | CCCC(C)(C)CC1C2CCC1C2 | C1CC2CC1O2 | 202.231 | 45.1378 | 0.2434 | 4 | 0 | 23 | 52.6 |
CN=C1C=CC2=C(NOC2)C(Cl)=C1 | CN=c1ccc2c(c(Cl)c1)NOC2 | false | CCC1CCC2CCCC2C(C)C1 | N=c1ccc2c(cc1)NOC2 | 196.637 | 51.3507 | 1.7276 | 3 | 1 | 22 | 33.62 |
O=S1(=O)NCC2=CCCCON=C12 | O=S1(=O)NCC2=CCCCON=C21 | false | CC1(C)CCC2CCCCCCC21 | O=S1(=O)NCC2=CCCCON=C21 | 202.235 | 47.6265 | -0.0303 | 4 | 1 | 23 | 67.76 |
COC=CCCC(O)C1=CSC=N1 | COC=CCCC(O)c1cscn1 | false | CCCCCCC(C)C1CCCC1 | c1cscn1 | 199.275 | 52.4568 | 2.1168 | 4 | 1 | 26 | 42.35 |
CCCC=C(OC)C1=NSC(=O)N1 | CCCC=C(OC)c1nsc(=O)[nH]1 | false | CCCCC(CC)C1CCC(C)C1 | O=c1[nH]cns1 | 200.263 | 52.6287 | 1.6188 | 4 | 1 | 25 | 54.98 |
CCC1=C(CC(=C)CO)SN=C1C | C=C(CO)Cc1snc(C)c1CC | false | CCC(C)CC1CCC(C)C1CC | c1cnsc1 | 197.303 | 56.1588 | 2.10492 | 3 | 1 | 28 | 33.12 |
C#CC1CC2=C(CN=CN1)SC=C2 | C#CC1Cc2ccsc2CN=CN1 | false | CCC1CCCCC2CCCC2C1 | C1=NCc2sccc2CCN1 | 190.271 | 55.9757 | 1.4239 | 3 | 1 | 23 | 24.39 |
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