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=NC2=C(S1)C1OCC2CC1=C | C=C1CC2COC1c1sc(N)nc12 | false | CC1CC2C3CCC(C(C)C3)C2C1 | C=C1CC2COC1c1scnc12 | 194.259 | 51.7174 | 1.8401 | 4 | 1 | 23 | 48.14 |
CCC1=NOC(CN1O)S(C)(=O)=O | CCC1=NOC(S(C)(=O)=O)CN1O | false | CCC1CCC(C(C)(C)C)CC1C | C1=NOCCN1 | 208.239 | 45.9353 | -0.198 | 6 | 1 | 25 | 79.2 |
CC(CN)(CC(=C)CN)NC(N)=S | C=C(CN)CC(C)(CN)NC(N)=S | false | CCC(C)CC(C)(CC)CC(C)C | 202.327 | 60.1919 | -0.558 | 3 | 4 | 31 | 90.09 | |
CS(=O)(=O)C#CC(=C)C(C#N)C#N | C=C(C#CS(C)(=O)=O)C(C#N)C#N | false | CCC(CC)C(C)CCC(C)(C)C | 194.215 | 46.4758 | 0.21146 | 4 | 0 | 19 | 81.72 | |
NC(=O)NC1C=CC2=C(O)SC=C12 | NC(=O)NC1C=Cc2c1csc2O | false | CC(C)CC1CCC2C(C)CCC12 | C1=Cc2cscc2C1 | 196.231 | 50.4779 | 1.1899 | 3 | 3 | 21 | 75.35 |
CCC1N(C)S(=O)(=O)C=C1OC=O | CCC1C(OC=O)=CS(=O)(=O)N1C | false | CCCC1CC(C)(C)C(C)C1CC | O=S1(=O)C=CCN1 | 205.235 | 45.9938 | 0.0546 | 4 | 0 | 24 | 63.68 |
CC1=CSC(N1)=NC(=N)C#CC#N | Cc1csc(=NC(=N)C#CC#N)[nH]1 | false | CCCCC(C)CC1CCC(C)C1 | N=c1[nH]ccs1 | 190.231 | 50.0854 | 0.78957 | 3 | 2 | 19 | 75.79 |
CC12COCCC1CNC(=S)N2N | CC12COCCC1CNC(=S)N2N | true | CC1CCC2CCCCC2(C)C1C | S=C1NCC2CCOCC2N1 | 201.295 | 53.9581 | -0.1546 | 3 | 2 | 28 | 50.52 |
CCN1C(C#C)C(N)C2=C1N=NS2 | C#CC1C(N)c2snnc2N1CC | false | CCC1C(C)C2CCCC2C1CC | C1Cc2snnc2N1 | 194.263 | 52.4784 | 0.3796 | 5 | 1 | 23 | 55.04 |
CC1CN=CNC2=C1SC(=O)N2O | CC1CN=CNc2c1sc(=O)n2O | false | CC1CC2C(C)CCCCC2C1C | O=c1[nH]c2c(s1)CCN=CN2 | 199.235 | 51.1602 | 0.7044 | 6 | 2 | 22 | 66.62 |
OC1=C(SN=C1C=O)C1=NCCN1 | O=Cc1nsc(C2=NCCN2)c1O | false | CCC1CCC(C2CCCC2)C1C | c1cc(C2=NCCN2)sn1 | 197.219 | 48.573 | 0.011 | 6 | 2 | 20 | 74.58 |
NN1C(O)=CC=C1NC1=CN=CS1 | Nn1c(O)ccc1Nc1cncs1 | false | CC1CCC(CC2CCCC2)C1C | c1c[nH]c(Nc2cncs2)c1 | 196.235 | 51.6439 | 1.1076 | 6 | 3 | 21 | 76.1 |
CC1NS(=O)(=O)C=C(C)C1=CCN | CC1=CS(=O)(=O)NC(C)C1=CCN | false | CCCC1C(C)CC(C)(C)CC1C | C=C1C=CS(=O)(=O)NC1 | 202.279 | 52.4119 | 0.0968 | 3 | 2 | 27 | 72.19 |
OC1=C(SN(C(=N)C#C)C1=O)C#C | C#CC(=N)n1sc(C#C)c(O)c1=O | false | CCC(C)C1CC(CC)C(C)C1C | O=c1ccs[nH]1 | 192.199 | 50.1365 | 0.05527 | 5 | 2 | 17 | 66.08 |
CCC(=N)N1CCCCONC1=S | CCC(=N)N1CCCCONC1=S | true | CCC(C)C1CCCCCCC1C | S=C1NCCCCON1 | 201.295 | 55.6434 | 1.27557 | 3 | 2 | 28 | 48.35 |
COCCS(=O)(=O)C(C=C)=C(C)N | C=CC(=C(C)N)S(=O)(=O)CCOC | false | CCCCC(C)(C)C(CC)C(C)C | 205.279 | 52.7472 | 0.4238 | 4 | 1 | 28 | 69.39 | |
CC1NN=C2OC(=CC12)S(C)(=O)=O | CC1NN=C2OC(S(C)(=O)=O)=CC21 | false | CC1CCC2CC(C(C)(C)C)CC12 | C1=CC2CNN=C2O1 | 202.235 | 47.5345 | -0.176 | 5 | 1 | 23 | 67.76 |
COCC1=CC2=CSC(N)=C2N1C | COCc1cc2csc(N)c2n1C | false | CCCC1CC2CCC(C)C2C1C | c1cc2cscc2[nH]1 | 196.275 | 55.9214 | 1.9684 | 4 | 1 | 25 | 40.18 |
O=S1(=O)C(CC#C)N=C2SC=NN12 | C#CCC1N=C2SC=NN2S1(=O)=O | false | CCCC1CC2CCCC2C1(C)C | O=S1(=O)CN=C2SC=NN21 | 215.259 | 51.5148 | 0.0273 | 5 | 0 | 18 | 62.1 |
NC1=C(O)OC2=C1C=C1C=CSN21 | Nc1c(O)oc2c1cc1ccsn12 | false | CC1CC2C3CCCC3CC2C1C | c1cc2cc3ccsn3c2o1 | 194.215 | 51.1232 | 2.0348 | 5 | 2 | 19 | 63.8 |
CC1OCC1(C)C=NOS(N)(=O)=O | CC1OCC1(C)C=NOS(N)(=O)=O | true | CC1CCC1(C)CCCC(C)(C)C | C1COC1 | 208.239 | 46.2052 | -0.3827 | 5 | 1 | 25 | 90.98 |
CC(C)CC(O)(C1CN1)S(C)(=O)=O | CC(C)CC(O)(C1CN1)S(C)(=O)=O | true | CC(C)CC(C)(C1CC1)C(C)(C)C | C1CN1 | 207.295 | 51.0393 | -0.2625 | 4 | 2 | 30 | 76.31 |
O=C1CCC(CN2SN=NC2=O)C1 | O=C1CCC(Cn2snnc2=O)C1 | false | CC1CCC(CC2CCCC2C)C1 | O=C1CCC(Cn2snnc2=O)C1 | 199.235 | 46.517 | 0.069 | 6 | 0 | 22 | 64.85 |
CCN=C1OC(=O)CS(=O)(=O)N1N | CCN=C1OC(=O)CS(=O)(=O)N1N | true | CCCC1CC(C)CC(C)(C)C1C | N=C1NS(=O)(=O)CC(=O)O1 | 207.211 | 43.8812 | -1.5754 | 6 | 1 | 22 | 102.06 |
NC1=C2SC(=C1)C(=O)CC#CC#C2 | Nc1cc2sc1C#CC#CCC2=O | false | CC1CC2CC1CCCCCC2C | O=C1CC#CC#Cc2ccc1s2 | 187.223 | 52.3329 | 1.2716 | 3 | 1 | 18 | 43.09 |
CCC1C2C(C)N2C(=S)N(C)C1=O | CCC1C(=O)N(C)C(=S)N2C(C)C12 | false | CCC1C(C)C(C)C(C)C2C(C)C12 | O=C1CC2CN2C(=S)N1 | 198.291 | 54.238 | 0.8422 | 2 | 0 | 27 | 23.32 |
CC(=O)N(C1CC1)C(=C)NC(N)=S | C=C(NC(N)=S)N(C(C)=O)C1CC1 | false | CC(C)CC(C)C(C(C)C)C1CC1 | C1CC1 | 199.279 | 54.6031 | 0.3017 | 2 | 2 | 26 | 58.36 |
O=C1CCC2=NC3=C(SN=N3)N2C1 | O=C1CCc2nc3nnsc3n2C1 | false | CC1CCC2CC3CCCC3C2C1 | O=C1CCc2nc3nnsc3n2C1 | 194.219 | 46.528 | 0.4031 | 6 | 0 | 19 | 60.67 |
C=CS(=O)(=O)CC1=NN2CCC2=N1 | C=CS(=O)(=O)Cc1nc2n(n1)CC2 | false | CCC(C)(C)CC1CC2CCC2C1 | c1nc2n(n1)CC2 | 199.235 | 46.5468 | -0.1075 | 5 | 0 | 22 | 64.85 |
N=C1NC(=S)N(CC#C)OCC1=O | C#CCN1OCC(=O)C(=N)NC1=S | false | CCCC1CCC(C)C(C)CC1C | N=C1NC(=S)NOCC1=O | 197.219 | 49.9584 | -0.71233 | 4 | 2 | 20 | 65.42 |
NC1C(=C)OC2=C1CC1=CSC=C21 | C=C1OC2=C(Cc3cscc32)C1N | false | CC1CC2C3CCCC3CC2C1C | C=C1CC2=C(O1)c1cscc1C2 | 191.255 | 53.1434 | 1.8865 | 3 | 1 | 22 | 35.25 |
CCN1NCC(N=C1)C1=CC=NS1 | CCN1C=NC(c2ccns2)CN1 | false | CCC1CCC(C2CCCC2)CC1 | C1=NC(c2ccns2)CNN1 | 196.279 | 53.7297 | 1.0526 | 5 | 1 | 25 | 40.52 |
CC12CNCS(=O)(=O)C1OC2C=C | C=CC1OC2C1(C)CNCS2(=O)=O | false | CCC1CC2C(C)(C)CCCC12C | O=S1(=O)CNCC2COC21 | 203.263 | 48.7545 | -0.1209 | 4 | 1 | 26 | 55.4 |
CC(C)(NC(N)=S)C(=O)CC=NO | CC(C)(NC(N)=S)C(=O)CC=NO | true | CCCCC(C)C(C)(C)CC(C)C | 203.267 | 53.9026 | 0.0174 | 4 | 3 | 26 | 87.71 | |
CC1(CC1ON=C1NSC=N1)C=C | C=CC1(C)CC1ON=c1ncs[nH]1 | false | CCC1(C)CC1CCC1CCCC1 | c1nc(=NOC2CC2)[nH]s1 | 197.263 | 49.8217 | 1.2681 | 4 | 1 | 24 | 50.27 |
CC(C#C)(C(O)C#C)S(=O)(=O)C=C | C#CC(O)C(C)(C#C)S(=O)(=O)C=C | false | CCC(C)C(C)(CC)C(C)(C)CC | 198.243 | 51.1946 | -0.0693 | 3 | 1 | 23 | 54.37 | |
CC1CC(C)=C(C=C1)C1=CN=NS1 | CC1=C(c2cnns2)C=CC(C)C1 | false | CC1CCC(C2CCCC2)C(C)C1 | C1=CC(c2cnns2)=CCC1 | 192.287 | 55.424 | 2.9076 | 3 | 0 | 25 | 25.78 |
NS(=O)(=O)N1NC2=C(COC2)C1=O | NS(=O)(=O)n1[nH]c2c(c1=O)COC2 | false | CC1C2CCCC2CC1C(C)(C)C | O=c1[nH][nH]c2c1COC2 | 205.195 | 42.0509 | -1.7418 | 5 | 2 | 20 | 107.18 |
OCC1=CSC2=C1C1=C(NC=N1)O2 | OCc1csc2oc3[nH]cnc3c12 | false | CCC1CCC2CC3CCCC3C12 | c1nc2c([nH]1)oc1sccc12 | 194.215 | 49.6655 | 1.8629 | 4 | 2 | 19 | 62.05 |
CC1(CC1)N(OCC1CO1)C(N)=S | CC1(N(OCC2CO2)C(N)=S)CC1 | false | CC(C)C(CCC1CC1)C1(C)CC1 | C1CC1NOCC1CO1 | 202.279 | 51.9554 | 0.4149 | 3 | 1 | 27 | 51.02 |
C=CC1=CC(CCNNC=O)=NS1 | C=Cc1cc(CCNNC=O)ns1 | false | CCCCCCC1CCC(CC)C1 | c1cnsc1 | 197.263 | 53.1114 | 0.5792 | 4 | 2 | 24 | 54.02 |
NC12CC1(CC=NO)OS(=O)(=O)C2 | NC12CC1(CC=NO)OS(=O)(=O)C2 | true | CCCCC12CC(C)(C)CC1(C)C2 | O=S1(=O)CC2CC2O1 | 206.223 | 44.0337 | -0.9635 | 6 | 2 | 23 | 101.98 |
ClC1=CN(NC1=O)C1CNS1(=O)=O | O=c1[nH]n(C2CNS2(=O)=O)cc1Cl | false | CC1CC(C2CCC2(C)C)CC1C | O=c1ccn(C2CNS2(=O)=O)[nH]1 | 223.641 | 46.0222 | -0.7386 | 4 | 2 | 19 | 83.96 |
CCC1(O)CC(=O)S(=O)(=O)NC1C | CCC1(O)CC(=O)S(=O)(=O)NC1C | true | CCC1(C)CC(C)C(C)(C)CC1C | O=C1CCCNS1(=O)=O | 207.251 | 46.3823 | -0.6343 | 4 | 2 | 26 | 83.47 |
C=NOCC1(CO1)S(=O)(=O)C1CC1 | C=NOCC1(S(=O)(=O)C2CC2)CO1 | false | CCCCC1(C(C)(C)C2CC2)CC1 | O=S(=O)(C1CC1)C1CO1 | 205.235 | 46.1258 | -0.0777 | 5 | 0 | 24 | 68.26 |
CC1(C)OCCC2=C1COS2(=O)=O | CC1(C)OCCC2=C1COS2(=O)=O | true | CC1(C)CCCC2C1CCC2(C)C | O=S1(=O)OCC2=C1CCOC2 | 204.247 | 46.5458 | 0.7994 | 4 | 0 | 25 | 52.6 |
ClC1=CC2=NC(C=O)C(=N)N2N=C1 | N=C1C(C=O)N=C2C=C(Cl)C=NN12 | false | CCC1CC2CC(C)CCC2C1C | N=C1CN=C2C=CC=NN12 | 196.597 | 49.2807 | 0.36737 | 4 | 1 | 18 | 68.88 |
C1COC2=C(COC=CC1)N=NS2 | C1=COCc2nnsc2OCCC1 | false | C1CCCCC2CCCC2CCC1 | C1=COCc2nnsc2OCCC1 | 198.247 | 48.567 | 1.741 | 5 | 0 | 23 | 44.24 |
CC=CCCC(=O)ONS(N)(=O)=O | CC=CCCC(=O)ONS(N)(=O)=O | true | CCCCCC(C)CCC(C)(C)C | 208.239 | 46.3829 | -0.406 | 4 | 2 | 25 | 98.49 | |
CC12CCC(N)C11COS(=O)(=O)N21 | CC12CCC(N)C13COS(=O)(=O)N23 | false | CC1CCC2(C)C3C(C)(C)CCC132 | O=S1(=O)OCC23CCCC2N31 | 204.251 | 45.0562 | -0.8044 | 4 | 1 | 25 | 72.4 |
CC1CC2=CC(=O)S(=O)(=O)N2C1C | CC1CC2=CC(=O)S(=O)(=O)N2C1C | true | CC1CC2CC(C)C(C)(C)C2C1C | O=C1C=C2CCCN2S1(=O)=O | 201.247 | 47.0918 | 0.4706 | 3 | 0 | 24 | 54.45 |
CC1C2NCCC12NNC(=S)NO | CC1C2NCCC12NNC(=S)NO | true | CCC(C)CCC12CCCC1C2C | C1CC2CC2N1 | 202.283 | 52.0943 | -0.9053 | 4 | 5 | 27 | 68.35 |
NN1C2C(CCC2C(N)=O)S1(=O)=O | NC(=O)C1CCC2C1N(N)S2(=O)=O | false | CC(C)C1CCC2C1C(C)C2(C)C | O=S1(=O)NC2CCCC21 | 205.239 | 44.4406 | -1.862 | 4 | 2 | 24 | 106.49 |
CCN1OCC(C1=O)C1=NSC=C1 | CCN1OCC(c2ccsn2)C1=O | false | CCC1CCC(C2CCCC2)C1C | O=C1NOCC1c1ccsn1 | 198.247 | 48.194 | 1.0204 | 4 | 0 | 23 | 42.43 |
CC1=C2CNC(=O)CNN=C(S1)S2 | CC1=C2CNC(=O)CNN=C(S1)S2 | true | CC1CCCC2CC(C)C(CC1)C2 | O=C1CNN=C2SC=C(CN1)S2 | 215.303 | 56.3294 | 0.6883 | 5 | 2 | 22 | 53.49 |
NC(C=C)=C(OC1=CN=CS1)C#N | C=CC(N)=C(C#N)Oc1cncs1 | false | CCC(C)C(CC)CC1CCCC1 | c1cscn1 | 193.231 | 49.7654 | 1.40178 | 5 | 1 | 20 | 71.93 |
CCN(NCC1CO1)C(=S)N(C)C | CCN(NCC1CO1)C(=S)N(C)C | true | CCC(CCC1CC1)C(C)C(C)C | C1CO1 | 203.311 | 56.4077 | 0.0582 | 3 | 1 | 30 | 31.04 |
CN1OC(=O)C2CCN2NS1(=O)=O | CN1OC(=O)C2CCN2NS1(=O)=O | true | CC1CC(C)C(C)(C)CC2CCC12 | O=C1ONS(=O)(=O)NN2CCC12 | 207.211 | 41.0215 | -1.7863 | 5 | 1 | 22 | 78.95 |
CN1C2=NCCC=CC#CC1=CS2 | CN1C2=CSC1=NCCC=CC#C2 | false | CC1C2CCCCCCCC1CC2 | C1#CC2=CSC(=NCCC=C1)N2 | 190.271 | 57.272 | 1.8257 | 3 | 0 | 23 | 15.6 |
CC1(CNCC(O)C1N)S(N)(=O)=O | CC1(S(N)(=O)=O)CNCC(O)C1N | false | CC1CCCC(C)(C(C)(C)C)C1C | C1CCNCC1 | 209.271 | 48.3641 | -2.675 | 5 | 4 | 28 | 118.44 |
CCC1(CO)N2CC2C2=CSC=C12 | CCC1(CO)c2cscc2C2CN21 | false | CCC1(CC)C2CCCC2C2CC21 | c1scc2c1CN1CC21 | 195.287 | 52.8208 | 1.716 | 3 | 1 | 26 | 23.24 |
ClC1=CSC2=C1CCC1=C2CNC1 | Clc1csc2c1CCC1=C2CNC1 | false | CC1CCC2C1CCC1CCCC12 | c1cc2c(s1)C1=C(CC2)CNC1 | 211.717 | 57.4397 | 2.7045 | 2 | 1 | 23 | 12.03 |
NS(=O)(=O)CC1=CCC2=CC=CC12 | NS(=O)(=O)CC1=CCC2=CC=CC21 | false | CC(C)(C)CC1CCC2CCCC21 | C1=CC2C=CCC2=C1 | 197.259 | 51.3872 | 0.7174 | 2 | 1 | 24 | 60.16 |
COC1=CC(=O)C=C1C1=NC=NS1 | COC1=CC(=O)C=C1c1ncns1 | false | CCC1CC(C)CC1C1CCCC1 | O=C1C=CC(c2ncns2)=C1 | 194.215 | 47.985 | 1.0345 | 5 | 0 | 19 | 52.08 |
NS(=O)(=O)CC(=C)C1C2NN=CC12 | C=C(CS(N)(=O)=O)C1C2C=NNC21 | false | CC(CC(C)(C)C)C1C2CCCC21 | C1=NNC2CC12 | 201.251 | 49.5099 | -0.9653 | 4 | 2 | 24 | 84.55 |
O=C1ON=C(S1)C12CC1COC=C2 | O=c1onc(C23C=COCC2C3)s1 | false | CC1CCC(C23CCCCC2C3)C1 | O=c1onc(C23C=COCC2C3)s1 | 197.215 | 45.527 | 0.8979 | 5 | 0 | 20 | 52.33 |
ON1C=CNC(=S)N(CC#C)C1=O | C#CCN1C(=O)N(O)C=CNC1=S | false | CCCC1C(C)CCCC(C)C1C | O=C1NC=CNC(=S)N1 | 197.219 | 49.4342 | 0.0921 | 3 | 2 | 20 | 55.81 |
CNC1CS(=O)(=O)NNCC1C=O | CNC1CS(=O)(=O)NNCC1C=O | true | CCC1CCCC(C)(C)CC1CC | O=S1(=O)CCCCNN1 | 207.255 | 47.3269 | -2.1729 | 5 | 3 | 26 | 87.3 |
CC1C=CCC2=C(C1N)C(C)=NS2 | Cc1nsc2c1C(N)C(C)C=CC2 | false | CC1CCCC2CCC(C)C2C1C | C1=CCc2sncc2CC1 | 194.303 | 55.7874 | 2.19972 | 3 | 1 | 27 | 38.91 |
CC(C)N(C)N=C1SN=C(CN)S1 | CC(C)N(C)N=c1snc(CN)s1 | false | CCC1CCC(CC(C)C(C)C)C1 | N=c1scns1 | 218.351 | 56.3444 | 0.8192 | 6 | 1 | 27 | 54.51 |
NC1CC2C=CS(=O)(=O)N2C2CC12 | NC1CC2C=CS(=O)(=O)N2C2CC12 | true | CC1CC2CCC(C)(C)C2C2CC12 | O=S1(=O)C=CC2CCC3CC3N21 | 200.263 | 48.1742 | -0.3664 | 3 | 1 | 25 | 63.4 |
C=C1C=CCS(=O)(=O)C2C(C=O)C12 | C=C1C=CCS(=O)(=O)C2C(C=O)C12 | true | CCC1C2C(C)CCCC(C)(C)C12 | C=C1C=CCS(=O)(=O)C2CC12 | 198.243 | 48.8988 | 0.3407 | 3 | 0 | 23 | 51.21 |
CC1COC=C1ON1SN=CC1=N | CC1COC=C1On1sncc1=N | false | CC1CCCC1CC1CCCC1C | N=c1cnsn1OC1=COCC1 | 199.235 | 45.7377 | 0.36037 | 6 | 1 | 22 | 60.13 |
C1N=C2SN3NC=CC3=C2C2NC12 | C1=CC2=C3C(=NCC4NC34)SN2N1 | false | C1CC2CC3CCC4CC4C3C2C1 | C1=CC2=C3C(=NCC4NC34)SN2N1 | 192.247 | 51.7454 | -0.0113 | 5 | 2 | 21 | 49.57 |
CNC1=C(Cl)C=C(N)N1C(=O)OC | CNc1c(Cl)cc(N)n1C(=O)OC | false | CCC(C)C1C(C)CC(C)C1CC | c1cc[nH]c1 | 203.629 | 51.2041 | 1.3799 | 5 | 2 | 23 | 69.28 |
CC=C(C#C)C1=C2OC=CC2=NS1 | C#CC(=CC)c1snc2ccoc12 | false | CCC(CC)C1CCC2CCCC21 | c1cc2nscc2o1 | 189.239 | 54.37 | 2.9258 | 3 | 0 | 20 | 26.03 |
CC(C)(OC1=CSC(=O)N1)C1CC1 | CC(C)(Oc1csc(=O)[nH]1)C1CC1 | false | CC1CCC(CC(C)(C)C2CC2)C1 | O=c1[nH]c(OCC2CC2)cs1 | 199.275 | 52.3707 | 2.0038 | 3 | 1 | 26 | 42.09 |
CCC=CCC(O)S(=O)(=O)C1CC1 | CCC=CCC(O)S(=O)(=O)C1CC1 | true | CCCCCC(C)C(C)(C)C1CC1 | C1CC1 | 204.291 | 51.9966 | 1.2383 | 3 | 1 | 29 | 54.37 |
CC1C2OCC34CN3C(=S)N(O)C124 | CC1C2OCC34CN3C(=S)N(O)C124 | true | CC1C2CC23CCC2C(C)C23C1C | S=C1NC23CC2OCC32CN12 | 198.247 | 47.2955 | -0.1822 | 3 | 1 | 23 | 35.71 |
CC1=CNS(=O)(=O)C2CN2C1C#N | CC1=CNS(=O)(=O)C2CN2C1C#N | true | CCC1C(C)CCC(C)(C)C2CC12 | O=S1(=O)NC=CCN2CC21 | 199.235 | 45.7075 | -0.64292 | 4 | 1 | 22 | 72.97 |
C=CC1=CSN(C2CC2C=O)C1=N | C=Cc1csn(C2CC2C=O)c1=N | false | CCC1CCC(C2CC2CC)C1C | N=c1ccsn1C1CC1 | 194.259 | 51.4627 | 1.43197 | 4 | 1 | 23 | 45.85 |
NCC(C=CCO)C1=NC=C(O)S1 | NCC(C=CCO)c1ncc(O)s1 | false | CCCCC(CC)C1CCC(C)C1 | c1cscn1 | 200.263 | 51.8 | 0.4395 | 5 | 3 | 25 | 79.37 |
O=CN1CCOCC2=C(C1)SN=N2 | O=CN1CCOCc2nnsc2C1 | false | CCC1CCCCC2CCCC2C1 | C1COCc2nnsc2CN1 | 199.235 | 46.039 | 0.0267 | 5 | 0 | 22 | 55.32 |
COCC(NC1=NSC=C1C)C=C | C=CC(COC)Nc1nscc1C | false | CCCC(CC)CC1CCCC1C | c1cnsc1 | 198.291 | 56.3347 | 2.06442 | 4 | 1 | 27 | 34.15 |
NC(=N)CC1=NSC(=N1)C(O)C=C | C=CC(O)c1nc(CC(=N)N)ns1 | false | CCC(C)C1CCC(CC(C)C)C1 | c1ncsn1 | 198.251 | 50.6839 | 0.23597 | 5 | 3 | 23 | 95.88 |
ClC1=C(ON=C1)C=CCN1CCC1 | Clc1cnoc1C=CCN1CCC1 | false | CC1CCCC1CCCC1CCC1 | C(=Cc1ccno1)CN1CCC1 | 198.653 | 51.604 | 2.0469 | 3 | 0 | 24 | 29.27 |
CC=CC1C(C)CC2CNC(=S)N12 | CC=CC1C(C)CC2CNC(=S)N21 | false | CCCC1C(C)CC2CCC(C)C21 | S=C1NCC2CCCN12 | 196.319 | 58.6107 | 1.5296 | 1 | 1 | 29 | 15.27 |
CCC1=C2C=C(CN)OCC2=NS1 | CCc1snc2c1C=C(CN)OC2 | false | CCC1CCC2CCC(CC)C2C1 | C1=Cc2csnc2CO1 | 196.275 | 53.3124 | 1.5353 | 4 | 1 | 25 | 48.14 |
O=C1N=C2CS(=O)(=O)OC2=C1C#C | C#CC1=C2OS(=O)(=O)CC2=NC1=O | false | CCC1C(C)CC2CC(C)(C)CC21 | O=C1C=C2OS(=O)(=O)CC2=N1 | 197.171 | 43.1728 | -0.7851 | 4 | 0 | 16 | 72.8 |
CC#CC1(N)CN2C1CNNC2=S | CC#CC1(N)CN2C(=S)NNCC21 | false | CCCC1(C)CC2C(C)CCCC21 | S=C1NNCC2CCN12 | 196.279 | 54.5988 | -1.2159 | 3 | 3 | 25 | 53.32 |
CC(O)C1=CN=C(S1)C(=O)CC=O | CC(O)c1cnc(C(=O)CC=O)s1 | false | CCCC(C)C1CCC(C(C)C)C1 | c1cscn1 | 199.231 | 47.7593 | 0.9681 | 5 | 1 | 22 | 67.26 |
CC1=CCNC(=S)NC1(C)C=NO | CC1=CCNC(=S)NC1(C)C=NO | true | CCCC1(C)CC(C)CCCC1C | S=C1NCC=CCN1 | 199.279 | 56.1769 | 0.6291 | 3 | 3 | 26 | 56.65 |
CC1=C2C(COC2=CS1)C(=O)CO | Cc1scc2c1C(C(=O)CO)CO2 | false | CCC(C)C1CCC2CCC(C)C21 | c1scc2c1CCO2 | 198.243 | 49.3848 | 1.09392 | 4 | 1 | 23 | 46.53 |
CNCC=C1CNS(=O)(=O)C1C#N | CNCC=C1CNS(=O)(=O)C1C#N | true | CCCCC1CCC(C)(C)C1CC | C=C1CNS(=O)(=O)C1 | 201.251 | 48.3332 | -1.04262 | 4 | 2 | 24 | 81.99 |
CN1OCCC(CN)C=CNC1=S | CN1OCCC(CN)C=CNC1=S | true | CCC1CCCC(C)C(C)CCC1 | S=C1NC=CCCCON1 | 201.295 | 55.7501 | 0.2166 | 3 | 2 | 28 | 50.52 |
NC(=S)N1OCCC2C(O)C1C2O | NC(=S)N1OCCC2C(O)C1C2O | true | CC(C)C1CCCC2C(C)C1C2C | C1CC2CC(C2)NO1 | 204.251 | 48.485 | -1.4125 | 4 | 3 | 25 | 78.95 |
CC1=C2CCCCOCC(S1)=C2N | Cc1sc2c(N)c1CCCCOC2 | false | CC1CC2CCCCCCC1C2C | c1sc2cc1CCCCOC2 | 197.303 | 56.0624 | 2.49162 | 3 | 1 | 28 | 35.25 |
OCC(=C)C1C2C1S(=O)(=O)C1CN21 | C=C(CO)C1C2C1S(=O)(=O)C1CN21 | false | CCC(C)C1C2C3CC3C(C)(C)C12 | O=S1(=O)C2CC2N2CC21 | 201.247 | 46.7056 | -1.028 | 4 | 1 | 24 | 57.38 |
NC1(CCS(O)(=O)=O)C2CC1CC2 | NC1(CCS(=O)(=O)O)C2CCC1C2 | false | CC(C)(C)CCC1(C)C2CCC1C2 | C1CC2CC1C2 | 205.279 | 48.782 | 0.3917 | 3 | 2 | 28 | 80.39 |
CC1=NC2=C(O1)C=C1SC(=O)ON21 | Cc1nc2c(cc3sc(=O)on32)o1 | false | CC1CC2CC3CC(C)CC3C2C1 | O=c1on2c(cc3ocnc32)s1 | 196.187 | 46.114 | 1.40362 | 6 | 0 | 17 | 60.65 |
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