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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1=CSC2=C1C1CNC1CNC2 | Oc1csc2c1C1CNC1CNC2 | false | CC1CCC2CCCC3CCC3C12 | c1cc2c(s1)CNCC1NCC21 | 196.275 | 52.2222 | 0.6123 | 4 | 3 | 25 | 44.29 |
CCC1=CC=C(S1)C(NC)C1CC1 | CCc1ccc(C(NC)C2CC2)s1 | false | CCC1CCC(C(CC)C2CC2)C1 | c1csc(CC2CC2)c1 | 195.331 | 58.2217 | 2.981 | 2 | 1 | 30 | 12.03 |
CCOC1C2=C(COC1=C)SC=C2 | C=C1OCc2sccc2C1OCC | false | CCCC1C(C)CCC2CCCC21 | C=C1Cc2ccsc2CO1 | 196.271 | 52.615 | 2.8696 | 3 | 0 | 25 | 18.46 |
CC(C)C1C2N=C3N(SC=C3O)C12 | CC(C)C1C2N=C3C(O)=CSN3C21 | false | CC(C)C1C2CC3C(C)CCC3C21 | C1=CC2=NC3CC3N2S1 | 196.275 | 53.4808 | 1.7847 | 4 | 1 | 25 | 35.83 |
CC1OCC=NN(C(N)=S)C1(C)C | CC1OCC=NN(C(N)=S)C1(C)C | true | CC(C)C1CCCCC(C)C1(C)C | C1=NNCCOC1 | 201.295 | 56.6094 | 0.7151 | 3 | 1 | 28 | 50.85 |
CC(C)C12CC(=O)N1S(=O)(=O)C=C2 | CC(C)C12C=CS(=O)(=O)N1C(=O)C2 | false | CC1CC2(C(C)C)CCC(C)(C)C12 | O=C1CC2C=CS(=O)(=O)N12 | 201.247 | 47.0918 | 0.4706 | 3 | 0 | 24 | 54.45 |
CC12C3CN4CC1(O)C(C34)S2(=O)=O | CC12C3CN4CC1(O)C(C34)S2(=O)=O | true | CC1(C)C2C3C4CC3C1(C)C2(C)C4 | O=S1(=O)C2C3CN4CC2C1C34 | 201.247 | 44.9136 | -1.3992 | 4 | 1 | 24 | 57.61 |
CC1C(N)C2C3=C(NC12C)C=NS3 | CC1C(N)C2c3sncc3NC12C | false | CC1C(C)C2(C)CC3CCCC3C12 | c1nsc2c1NC1CCC21 | 195.291 | 54.0221 | 1.3879 | 4 | 2 | 26 | 50.94 |
CNS(=O)(=O)C(O)C#CC(C)C#C | C#CC(C)C#CC(O)S(=O)(=O)NC | false | CCC(C)CCC(C)C(C)(C)CC | 201.247 | 49.7593 | -0.8733 | 3 | 2 | 24 | 66.4 | |
CC1=NSC(=N1)C1=CC(=CO)N=N1 | Cc1nsc(C2=CC(=CO)N=N2)n1 | false | CCC1CCC(C2CCC(C)C2)C1 | C=C1C=C(c2ncns2)N=N1 | 194.219 | 48.1908 | 2.05262 | 6 | 1 | 19 | 70.73 |
CCNC1(C)CC(OS1(=O)=O)C=O | CCNC1(C)CC(C=O)OS1(=O)=O | false | CCCC1(C)CC(CC)CC1(C)C | O=S1(=O)CCCO1 | 207.251 | 46.5555 | -0.3703 | 5 | 1 | 26 | 72.47 |
ClC1=CC2=NCCCOCC1=CO2 | ClC1=CC2=NCCCOCC1=CO2 | true | CC1CC2CCCCCCC1CC2 | C1=CC2=NCCCOCC1=CO2 | 199.637 | 50.842 | 1.842 | 3 | 0 | 23 | 30.82 |
CC(C)NC12CCC1C=CS2(=O)=O | CC(C)NC12CCC1C=CS2(=O)=O | true | CC(C)CC12CCC1CCC2(C)C | O=S1(=O)C=CC2CCC21 | 201.291 | 51.7865 | 1.0328 | 3 | 1 | 28 | 46.17 |
OCCCN=CN=C1NC=C(O)S1 | OCCCN=CN=c1[nH]cc(O)s1 | false | CCCCCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 201.251 | 50.9593 | 0.0932 | 4 | 3 | 24 | 80.97 |
CC1NC1CC(=O)C1=CC=C(N)S1 | CC1NC1CC(=O)c1ccc(N)s1 | false | CC1CCC(C(C)CC2CC2C)C1 | O=C(CC1CN1)c1cccs1 | 196.275 | 54.0646 | 1.2634 | 4 | 2 | 25 | 65.03 |
CC1CC2CC(=O)C3=C(N=NS3)N12 | CC1CC2CC(=O)c3snnc3N12 | false | CC1CC2CC(C)C2C2CCCC12 | O=C1CC2CCN2c2nnsc21 | 195.247 | 49.2025 | 1.0917 | 5 | 0 | 22 | 46.09 |
N=CNC1=NNC2=C1C(=CS2)C#C | C#Cc1csc2[nH]nc(NC=N)c12 | false | CCCC1CCC2CCC(CC)C12 | c1cc2cn[nH]c2s1 | 190.231 | 54.3121 | 1.62467 | 3 | 3 | 19 | 64.56 |
CC1=C(CN2OC=CC2=N)SN=C1 | Cc1cnsc1Cn1occc1=N | false | CC1CCCC1CC1CCCC1C | N=c1ccon1Cc1ccns1 | 195.247 | 48.5057 | 1.37379 | 5 | 1 | 22 | 54.81 |
CC(O)CNC1C(O)C(C)S1(=O)=O | CC(O)CNC1C(O)C(C)S1(=O)=O | true | CC(C)CCC1C(C)C(C)C1(C)C | O=S1(=O)CCC1 | 209.267 | 47.8601 | -1.5393 | 5 | 3 | 28 | 86.63 |
ON=CCC1CC(=C)S(=O)(=O)C=C1 | C=C1CC(CC=NO)C=CS1(=O)=O | false | CCCCC1CCC(C)(C)C(C)C1 | C=C1CCC=CS1(=O)=O | 201.247 | 50.2023 | 1.2986 | 4 | 1 | 24 | 66.73 |
NN=CC1=CSC(C(=C)CO)=C1O | C=C(CO)c1scc(C=NN)c1O | false | CCCC1CCC(C(C)CC)C1C | c1ccsc1 | 198.247 | 53.885 | 0.7518 | 5 | 3 | 23 | 78.84 |
CC(NS(C)(=O)=O)C=CC=CC=O | CC(C=CC=CC=O)NS(C)(=O)=O | false | CCCCCCC(C)CC(C)(C)C | 203.263 | 51.7855 | 0.2354 | 3 | 1 | 26 | 63.24 | |
CC12OCC3OC13S(=O)(=O)OC=C2 | CC12C=COS(=O)(=O)C13OC3CO2 | false | CC1(C)CCCC2(C)CCC3CC312 | O=S1(=O)OC=CC2OCC3OC231 | 204.203 | 41.1058 | -0.2559 | 5 | 0 | 21 | 65.13 |
O=CN1C2C3C=COCC23NC1=S | O=CN1C(=S)NC23COC=CC2C13 | false | CCC1C(C)CC23CCCCC2C13 | S=C1NC2C3C=COCC32N1 | 196.231 | 48.7377 | -0.386 | 3 | 1 | 21 | 41.57 |
CC=CCC1=C(C=CS1)C(C)=CO | CC=CCc1sccc1C(C)=CO | false | CCCCC1CCCC1C(C)CC | c1ccsc1 | 194.299 | 59.1168 | 3.7855 | 2 | 1 | 27 | 20.23 |
CNC1=C2CC3C=NNC3C2=CS1 | CNc1scc2c1CC1C=NNC21 | false | CCC1CCC2C3CCCC3CC12 | C1=NNC2c3cscc3CC12 | 193.275 | 55.4284 | 1.5922 | 4 | 2 | 24 | 36.42 |
CCN1C(CC1=O)C(=C)S(O)(=O)=O | C=C(C1CC(=O)N1CC)S(=O)(=O)O | false | CCC1C(C)CC1C(C)C(C)(C)C | O=C1CCN1 | 205.235 | 46.4806 | 0.0087 | 3 | 1 | 24 | 74.68 |
C(CC1=NN2N=CSC2=C1)C1CN1 | c1nn2nc(CCC3CN3)cc2s1 | false | C1CC2CC(CCC3CC3)CC2C1 | c1nn2nc(CCC3CN3)cc2s1 | 194.263 | 50.9757 | 0.6952 | 5 | 1 | 23 | 52.13 |
O=C(CC=CC#C)N1SC(=O)N=C1 | C#CC=CCC(=O)n1cnc(=O)s1 | false | CCCCCC(C)C1CCC(C)C1 | O=c1nc[nH]s1 | 194.215 | 49.5905 | 0.5245 | 5 | 0 | 19 | 51.96 |
CCC(C)(N)C1=C(C)C(Cl)=C(N)O1 | CCC(C)(N)c1oc(N)c(Cl)c1C | false | CCC(C)(C)C1CC(C)C(C)C1C | c1ccoc1 | 202.685 | 54.6978 | 2.40752 | 3 | 2 | 28 | 65.18 |
O=S1(=O)OCC2CC3=C(C=NN3)C12 | O=S1(=O)OCC2Cc3[nH]ncc3C21 | false | CC1(C)CCC2CC3CCCC3C21 | O=S1(=O)OCC2Cc3[nH]ncc3C21 | 200.219 | 43.3945 | -0.0169 | 4 | 1 | 21 | 72.05 |
CC1C=C(NS(=O)(=O)C2OC12)C#N | CC1C=C(C#N)NS(=O)(=O)C2OC12 | false | CCC1CC(C)C2CC2C(C)(C)C1 | O=S1(=O)NC=CCC2OC21 | 200.219 | 43.5765 | -0.31212 | 4 | 1 | 21 | 82.49 |
OCC1=C(CC2=NSC=C12)C1CC1 | OCC1=C(C2CC2)Cc2nscc21 | false | CCC1C2CCCC2CC1C1CC1 | C1=C(C2CC2)Cc2nscc21 | 193.271 | 52.5478 | 1.8551 | 3 | 1 | 24 | 33.12 |
CCC1=CC(NCCON=C)=NS1 | C=NOCCNc1cc(CC)sn1 | false | CCCCCCC1CCC(CC)C1 | c1cnsc1 | 199.279 | 55.4827 | 1.7496 | 5 | 1 | 26 | 46.51 |
CON1C(C)=C(Cl)C(C(N)=N)=C1N | COn1c(C)c(Cl)c(C(=N)N)c1N | false | CCC1C(C)C(C)C(C(C)C)C1C | c1cc[nH]c1 | 202.645 | 52.1115 | 0.37459 | 4 | 3 | 24 | 90.05 |
CCC1=C(Cl)C2=C(N1)OCOC=C2 | CCc1[nH]c2c(c1Cl)C=COCO2 | false | CCC1CC2CCCCCC2C1C | C1=Cc2cc[nH]c2OCO1 | 199.637 | 50.7947 | 2.5677 | 2 | 1 | 23 | 34.25 |
CC1OCC2=C1NS(=O)(=O)C2=NO | CC1OCC2=C1NS(=O)(=O)C2=NO | true | CCC1C2CCC(C)C2CC1(C)C | N=C1C2=C(COC2)NS1(=O)=O | 204.207 | 43.717 | -0.6201 | 5 | 2 | 21 | 87.99 |
NC1=C(OC2CC2)C2=C(S1)C=CO2 | Nc1sc2ccoc2c1OC1CC1 | false | CC1CC2CCCC2C1CC1CC1 | c1cc2scc(OC3CC3)c2o1 | 195.243 | 52.1534 | 2.6177 | 4 | 1 | 22 | 48.39 |
CC12C=COC1C2C1=CSC(=O)N1 | CC12C=COC1C2c1csc(=O)[nH]1 | false | CC1CCC(C2C3CCCC32C)C1 | O=c1[nH]c(C2C3C=COC32)cs1 | 195.243 | 49.8007 | 1.4524 | 3 | 1 | 22 | 42.09 |
CC1CS(=O)(=O)C(CC=O)N1N=C | C=NN1C(C)CS(=O)(=O)C1CC=O | false | CCCC1C(CC)C(C)CC1(C)C | O=S1(=O)CCNC1 | 204.251 | 49.1058 | -0.364 | 5 | 0 | 25 | 66.81 |
CC=C1CC(C)NCS(=O)(=O)N1C | CC=C1CC(C)NCS(=O)(=O)N1C | true | CCC1CC(C)CCC(C)(C)C1C | C=C1CCNCS(=O)(=O)N1 | 204.295 | 52.5215 | 0.4911 | 3 | 1 | 29 | 49.41 |
CN1N=C(COC=C)C(Cl)=C1C#N | C=COCc1nn(C)c(C#N)c1Cl | false | CCCCC1CC(C)C(CC)C1C | c1cn[nH]c1 | 197.625 | 47.919 | 1.60528 | 4 | 0 | 21 | 50.84 |
CC1(CC(C1C=C)S(C)(=O)=O)C=O | C=CC1C(S(C)(=O)=O)CC1(C)C=O | false | CCC1C(C(C)(C)C)CC1(C)CC | C1CCC1 | 202.275 | 51.1068 | 0.8107 | 3 | 0 | 27 | 51.21 |
CCC(O)C1=C(C2CC2)C(=N)SN1 | CCC(O)c1[nH]sc(=N)c1C1CC1 | false | CCC(C)C1CCC(C)C1C1CC1 | N=c1s[nH]cc1C1CC1 | 198.291 | 51.7502 | 1.87647 | 3 | 3 | 27 | 59.87 |
N=C1SC2=C(NC=C2)N1N=CC=O | N=c1sc2cc[nH]c2n1N=CC=O | false | CCCCC1C(C)CC2CCCC21 | N=c1[nH]c2[nH]ccc2s1 | 194.219 | 49.9744 | 0.54317 | 5 | 2 | 19 | 74 |
NC1(C=C)C2CC(N2)C2=C1SN=C2 | C=CC1(N)c2sncc2C2CC1N2 | false | CCC1(C)C2CC(C2)C2CCCC21 | c1nsc2c1C1CC(C2)N1 | 193.275 | 52.4581 | 0.8997 | 4 | 2 | 24 | 50.94 |
CC1OC(C=CN(N)C(N)=S)C1O | CC1OC(C=CN(N)C(N)=S)C1O | true | CC(C)C(C)CCC1CC(C)C1C | C1COC1 | 203.267 | 52.2936 | -0.9324 | 4 | 3 | 26 | 84.74 |
NNC(=S)N1C=NCC=C1CC=C | C=CCC1=CCN=CN1C(=S)NN | false | CCCC1CCCCC1C(C)CC | C1=CNC=NC1 | 196.279 | 58.0161 | 0.5385 | 3 | 2 | 25 | 53.65 |
CCC1CC(=N)NCC2=CSC=C12 | CCC1CC(=N)NCc2cscc21 | false | CCC1CC(C)CCC2CCCC21 | N=C1CCc2cscc2CN1 | 194.303 | 56.5344 | 2.71227 | 2 | 2 | 27 | 35.88 |
CC(C=O)C(=C)C1=C(SN=C1)C#C | C#Cc1sncc1C(=C)C(C)C=O | false | CCC(C)C(C)C1CCCC1CC | c1cnsc1 | 191.255 | 54.311 | 1.9726 | 3 | 0 | 22 | 29.96 |
NC(=S)NC(=CC=NO)C#CCO | NC(=S)NC(C#CCO)=CC=NO | false | CCCCC(CCCC)CC(C)C | 199.235 | 53.1444 | -0.8408 | 4 | 4 | 22 | 90.87 | |
ClC1=C(SC2=C1C(=O)C1NC21)C=C | C=Cc1sc2c(c1Cl)C(=O)C1NC21 | false | CCC1CC2C3CC3C(C)C2C1C | O=C1c2ccsc2C2NC12 | 211.673 | 53.4152 | 2.2537 | 3 | 1 | 19 | 39.01 |
CCN(C=O)C(=NN)C1=NSC=C1 | CCN(C=O)C(=NN)c1ccsn1 | false | CCC(CC)C(CC)C1CCCC1 | c1cnsc1 | 198.251 | 51.2824 | 0.2417 | 5 | 1 | 23 | 71.58 |
CC1CC(C)C2=C(Cl)C(=O)ON2C1 | CC1CC(C)c2c(Cl)c(=O)on2C1 | false | CC1CC(C)C2C(C1)CC(C)C2C | O=c1cc2n(o1)CCCC2 | 201.653 | 50.174 | 2.238 | 3 | 0 | 25 | 35.14 |
O=CC12CCC1C1CC(C2)S1(=O)=O | O=CC12CCC1C1CC(C2)S1(=O)=O | true | CCC12CCC1C1CC(C2)C1(C)C | O=S1(=O)C2CC3CCC3C1C2 | 200.259 | 46.9508 | 0.5411 | 3 | 0 | 25 | 51.21 |
O=CC1CCS(=O)(=O)C1C1CCC1 | O=CC1CCS(=O)(=O)C1C1CCC1 | true | CCC1CCC(C)(C)C1C1CCC1 | O=S1(=O)CCCC1C1CCC1 | 202.275 | 49.0868 | 0.7887 | 3 | 0 | 27 | 51.21 |
CCC1=C(Cl)C=NC(O1)=NCC#N | CCc1oc(=NCC#N)ncc1Cl | false | CCCCC1CCC(C)C(CC)C1 | N=c1nccco1 | 197.625 | 46.934 | 1.31468 | 4 | 0 | 21 | 62.18 |
COC1=C(SC(C)=C1)C(=N)NN=C | C=NNC(=N)c1sc(C)cc1OC | false | CCCC(C)C1CC(C)CC1CC | c1ccsc1 | 197.263 | 55.1214 | 1.59569 | 4 | 2 | 24 | 57.47 |
O=C1NCC#CCCCOS1(=O)=O | O=C1NCC#CCCCOS1(=O)=O | true | CC1CCCCCCCCC1(C)C | O=C1NCC#CCCCOS1(=O)=O | 203.219 | 45.2805 | -0.1604 | 4 | 1 | 22 | 72.47 |
ClC1=CC=CC(CC2CC2)=C1C#C | C#Cc1c(Cl)cccc1CC1CC1 | false | CCC1C(C)CCCC1CC1CC1 | c1ccc(CC2CC2)cc1 | 190.673 | 55.815 | 3.2738 | 0 | 0 | 24 | 0 |
CC1=CC=C(C#N)C2NS(=O)(=O)C12 | CC1=CC=C(C#N)C2NS(=O)(=O)C12 | true | CCC1CCC(C)C2C1CC2(C)C | O=S1(=O)NC2C=CC=CC21 | 196.231 | 47.0845 | 0.06648 | 3 | 1 | 21 | 69.96 |
CNC(=S)NCC1CCC2NC12C | CNC(=S)NCC1CCC2NC12C | true | CCC(C)CCC1CCC2CC12C | C1CC2NC2C1 | 199.323 | 57.7131 | 0.2208 | 2 | 3 | 30 | 46 |
CC1NCC1OC(CN)S(N)(=O)=O | CC1NCC1OC(CN)S(N)(=O)=O | true | CCC(CC1CCC1C)C(C)(C)C | C1CNC1 | 209.271 | 48.2873 | -2.0634 | 5 | 3 | 28 | 107.44 |
CC=C(C(=N)NC=O)C1=NSN=C1 | CC=C(C(=N)NC=O)c1cnsn1 | false | CCCC(C)C(CC)C1CCCC1 | c1cnsn1 | 196.235 | 50.4864 | 0.66467 | 5 | 2 | 21 | 78.73 |
CC1(NC(=S)N2C(=N)ON=C12)C=C | C=CC1(C)NC(=S)n2c1noc2=N | false | CCC1(C)CC(C)C2C(C)CCC21 | N=c1onc2n1C(=S)NC2 | 196.235 | 49.0284 | 0.09297 | 5 | 2 | 21 | 66.84 |
OC1=C(Cl)C(C2COC2)=C(O1)C#C | C#Cc1oc(O)c(Cl)c1C1COC1 | false | CCC1CC(C)C(C)C1C1CCC1 | c1cc(C2COC2)co1 | 198.605 | 46.8778 | 1.7337 | 3 | 1 | 20 | 42.6 |
CCOCC(C(N)CO)S(N)(=O)=O | CCOCC(C(N)CO)S(N)(=O)=O | true | CCCCC(C(C)CC)C(C)(C)C | 212.271 | 48.4494 | -2.0004 | 5 | 3 | 29 | 115.64 | |
CC(OC1=CC=NS1)(C=O)C(N)=N | CC(C=O)(Oc1ccns1)C(=N)N | false | CCC(C)(CC1CCCC1)C(C)C | c1cnsc1 | 199.235 | 49.1251 | 0.41547 | 5 | 2 | 22 | 89.06 |
CCN1CC(COC)ONC(=S)N1 | CCN1CC(COC)ONC(=S)N1 | true | CCCC1CCC(C)CC(CC)C1 | S=C1NNCCON1 | 205.283 | 52.8654 | -0.3524 | 4 | 2 | 28 | 45.76 |
C(C1=NSN=N1)C12OCC1OC=C2 | C1=CC2(Cc3nnsn3)OCC2O1 | false | C1CCC(CC23CCCC2CC3)C1 | C1=CC2(Cc3nnsn3)OCC2O1 | 197.219 | 44.104 | 0.1571 | 6 | 0 | 20 | 57.13 |
CC1NC(=O)C2(C)C1N2S(N)(=O)=O | CC1NC(=O)C2(C)C1N2S(N)(=O)=O | true | CC1CC(C)C2(C)C1C2C(C)(C)C | O=C1NCC2NC12 | 205.239 | 44.7439 | -1.8489 | 3 | 2 | 24 | 92.27 |
O=CC1C2N1CCC1=C2NC(=O)S1 | O=CC1C2c3[nH]c(=O)sc3CCN12 | false | CCC1C2CCC3CC(C)CC3C12 | O=c1[nH]c2c(s1)CCN1CC21 | 196.231 | 47.9427 | -0.0833 | 4 | 1 | 21 | 52.94 |
CC#CC#CCOS(=O)(=O)OC=C | C=COS(=O)(=O)OCC#CC#CC | false | CCCCCCCC(C)(C)CCC | 200.215 | 47.3798 | 0.4346 | 4 | 0 | 21 | 52.6 | |
C1OC1C1CNC2=C(CO1)SC=C2 | c1cc2c(s1)COC(C1CO1)CN2 | false | C1CC2CCC(C3CC3)CCC2C1 | c1cc2c(s1)COC(C1CO1)CN2 | 197.259 | 51.1257 | 1.4576 | 4 | 1 | 24 | 33.79 |
CCC1C(CN)N1C1=C(C)N=NS1 | CCC1C(CN)N1c1snnc1C | false | CCC1C(CC)C1C1CCCC1C | c1nnsc1N1CC1 | 198.295 | 54.0464 | 0.77242 | 5 | 1 | 27 | 54.81 |
NC(C=CC(=C)C=C)C1=CSC=N1 | C=CC(=C)C=CC(N)c1cscn1 | false | CCC(C)CCC(C)C1CCCC1 | c1cscn1 | 192.287 | 57.5194 | 2.4413 | 3 | 1 | 25 | 38.91 |
CCC1CCN1N=C1SN=CN1O | CCC1CCN1N=c1sncn1O | false | CCC1CCC1CC1CCCC1C | c1nsc(=NN2CCC2)[nH]1 | 200.267 | 48.2535 | 0.4819 | 6 | 1 | 25 | 53.65 |
CC12CCNC11C2C(=O)CS1(=O)=O | CC12CCNC13C2C(=O)CS3(=O)=O | false | CC1CC(C)(C)C23CCCC2(C)C13 | O=C1CS(=O)(=O)C23NCCC2C13 | 201.247 | 45.7415 | -0.6904 | 4 | 1 | 24 | 63.24 |
CC1=CC2=C(S1)N(CC1CN1)C=C2 | Cc1cc2ccn(CC3CN3)c2s1 | false | CC1CC2CCC(CC3CC3)C2C1 | c1cc2ccn(CC3CN3)c2s1 | 192.287 | 56.3427 | 1.98302 | 3 | 1 | 25 | 26.87 |
CC(C)C1(C)CC(=C)N(N)S1(=O)=O | C=C1CC(C)(C(C)C)S(=O)(=O)N1N | false | CC1CC(C)(C(C)C)C(C)(C)C1C | C=C1CCS(=O)(=O)N1 | 204.295 | 51.9462 | 0.824 | 3 | 1 | 29 | 63.4 |
CNC1=C2C(=CS1)C1=CSC(O)=C21 | CNc1scc2c1-c1c-2csc1O | false | CCC1CCC2C3CCC(C)C3C12 | c1scc2c1-c1cscc1-2 | 209.295 | 57.8375 | 3.2043 | 4 | 2 | 20 | 32.26 |
COC(=C)C(=O)N=C1SC=CN1C | C=C(OC)C(=O)N=c1sccn1C | false | CCC(C)C(C)CC1CCCC1C | N=c1[nH]ccs1 | 198.247 | 50.009 | 0.674 | 4 | 0 | 23 | 43.59 |
NC1=CC=CN1C1=CC(Cl)=C(N)O1 | Nc1oc(-n2cccc2N)cc1Cl | false | CC1CC(C2CCCC2C)CC1C | c1coc(-n2cccc2)c1 | 197.625 | 51.8698 | 1.8881 | 4 | 2 | 21 | 70.11 |
CNC1=CC(C)=C(S1)N=CNOC | CNc1cc(C)c(N=CNOC)s1 | false | CCCCCC1CC(CC)CC1C | c1ccsc1 | 199.279 | 56.8994 | 1.90902 | 4 | 2 | 26 | 45.65 |
CCC=C1CNS(=O)(=O)NC(=C)C1 | C=C1CC(=CCC)CNS(=O)(=O)N1 | false | CCCC1CCC(C)(C)CC(C)C1 | C=C1CNS(=O)(=O)NC(=C)C1 | 202.279 | 52.1892 | 0.6642 | 2 | 2 | 27 | 58.2 |
CC1C=CC2OCCC3=NSC1=C23 | CC1C=CC2OCCc3nsc1c32 | false | CC1CCC2CCCC3CCC1C23 | C1=CC2OCCc3nsc(c32)C1 | 193.271 | 52.066 | 2.4302 | 3 | 0 | 24 | 22.12 |
C=C1C2NS(=O)(=O)C3C2C2OC2C13 | C=C1C2NS(=O)(=O)C3C1C1OC1C23 | false | CC1C2CC(C)(C)C3C1C1CC1C23 | C=C1C2NS(=O)(=O)C3C1C1OC1C23 | 199.231 | 44.4125 | -0.7602 | 3 | 1 | 22 | 58.7 |
O=S1(=O)CCN1N1N=C2CCC2=N1 | O=S1(=O)CCN1n1nc2c(n1)CC2 | false | CC1(C)CCC1C1CC2CCC2C1 | O=S1(=O)CCN1n1nc2c(n1)CC2 | 200.223 | 44.3008 | -1.3419 | 5 | 0 | 21 | 68.09 |
NN=C1OC2=C(S1)C(=C)C1OC1C2 | C=C1c2sc(=NN)oc2CC2OC12 | false | CCC1CC2CC3CC3C(C)C2C1 | C=C1c2sc(=N)oc2CC2OC12 | 196.231 | 47.7344 | 0.4522 | 5 | 1 | 21 | 64.05 |
CNS(=O)(=O)N1C(C)C1(C)CC=O | CNS(=O)(=O)N1C(C)C1(C)CC=O | true | CCCC1(C)C(C)C1C(C)(C)CC | C1CN1 | 206.267 | 48.3665 | -0.4976 | 3 | 1 | 27 | 66.25 |
CN1SC(=CC1=N)C(CO)OC=O | Cn1sc(C(CO)OC=O)cc1=N | false | CCCC(CC)C1CC(C)C(C)C1 | N=c1ccs[nH]1 | 202.235 | 46.1205 | -0.22753 | 6 | 2 | 23 | 75.31 |
NC1CC2ON3C=C(Cl)C=C3C12N | NC1CC2On3cc(Cl)cc3C12N | false | CC1CC2CC3CC(C)C3(C)C2C1 | c1cc2n(c1)OC1CCC21 | 199.641 | 48.2678 | -0.1627 | 4 | 2 | 23 | 66.2 |
CC(N)(CC=C)C1=NSC(O1)=NO | C=CCC(C)(N)c1nsc(=NO)o1 | false | CCCC(C)(C)C1CCC(CC)C1 | N=c1ocns1 | 201.251 | 48.0829 | 0.776 | 6 | 2 | 24 | 84.64 |
ON=CN1CCC=C(C#C)S1(=O)=O | C#CC1=CCCN(C=NO)S1(=O)=O | false | CCCC1CCCC(CC)C1(C)C | O=S1(=O)C=CCCN1 | 200.219 | 47.4373 | -0.0435 | 4 | 1 | 21 | 69.97 |
O=C1C2=C(CC11NCC=C1)SN=C2 | O=C1c2cnsc2CC12C=CCN2 | false | CC1C2CCCC2CC12CCCC2 | O=C1c2cnsc2CC12C=CCN2 | 192.243 | 50.0222 | 0.7801 | 4 | 1 | 21 | 41.99 |
NC(=S)NNCC#CCC(=O)CO | NC(=S)NNCC#CCC(=O)CO | true | CCC(C)CCCCCCC(C)C | 201.251 | 52.4096 | -1.7209 | 4 | 4 | 24 | 87.38 | |
NCC1OC(C=C1)C1=C(O)SC=N1 | NCC1C=CC(c2ncsc2O)O1 | false | CCC1CCC(C2CCCC2C)C1 | C1=CC(c2cscn2)OC1 | 198.247 | 49.5872 | 0.8035 | 5 | 2 | 23 | 68.37 |
CC1(C)C2OCCC12N(O)C(N)=S | CC1(C)C2OCCC21N(O)C(N)=S | false | CC(C)C(C)C12CCCC1C2(C)C | C1CC2CC2O1 | 202.279 | 51.2799 | 0.4887 | 3 | 2 | 27 | 58.72 |
CCN1OCCC(O)C(=O)NC1=S | CCN1OCCC(O)C(=O)NC1=S | true | CCC1CCCC(C)C(C)CC1C | O=C1CCCONC(=S)N1 | 204.251 | 49.6965 | -0.5944 | 4 | 2 | 25 | 61.8 |
COC1OC2=CSN=C2NCC1C | COC1Oc2csnc2NCC1C | false | CCC1CC2CCCC2CCC1C | c1snc2c1OCCCN2 | 200.263 | 51.1927 | 1.556 | 5 | 1 | 25 | 43.38 |
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