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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1CCC=CCC2=C1C(Cl)=CS2 | CN1CCC=CCc2scc(Cl)c21 | false | CC1CCCCCC2CCC(C)C12 | C1=CCc2sccc2NCC1 | 213.733 | 60.06 | 3.3401 | 2 | 0 | 25 | 3.24 |
CS(=O)(=O)NC=NC=C1CCCO1 | CS(=O)(=O)NC=NC=C1CCCO1 | true | CC(C)(C)CCCCC1CCCC1 | C=C1CCCO1 | 204.251 | 49.7405 | 0.2157 | 4 | 1 | 25 | 67.76 |
ClC1=CC(=O)OC2=NN(C=C)N=C12 | C=Cn1nc2oc(=O)cc(Cl)c2n1 | false | CCC1CC2CC(C)CC(C)C2C1 | O=c1ccc2n[nH]nc2o1 | 197.581 | 47.461 | 1.1384 | 5 | 0 | 17 | 60.92 |
CC1C2C(OS1(=O)=O)C1CC1N2C | CC1C2C(OS1(=O)=O)C1CC1N2C | true | CC1C2CC2C2CC(C)(C)C(C)C12 | O=S1(=O)CC2NC3CC3C2O1 | 203.263 | 46.7008 | -0.194 | 4 | 0 | 26 | 46.61 |
CNS(=O)(=O)C(C)(C(C)=C)C(C)=O | C=C(C)C(C)(C(C)=O)S(=O)(=O)NC | false | CCC(C)(C)C(C)(C(C)C)C(C)C | 205.279 | 51.8795 | 0.4594 | 3 | 1 | 28 | 63.24 | |
CC12CS(=O)(=O)C(C=O)C1CC=C2 | CC12C=CCC1C(C=O)S(=O)(=O)C2 | false | CCC1C2CCCC2(C)CC1(C)C | O=S1(=O)CC2C=CCC2C1 | 200.259 | 48.9928 | 0.5647 | 3 | 0 | 25 | 51.21 |
CC(C#C)S(=O)(=O)ON=CNC=O | C#CC(C)S(=O)(=O)ON=CNC=O | false | CCCCCCC(C)(C)C(C)CC | 204.207 | 45.9915 | -0.9562 | 5 | 1 | 21 | 84.83 | |
NCC1C=CCC2=CSC=C2C1O | NCC1C=CCc2cscc2C1O | false | CCC1CCCC2CCCC2C1C | C1=CCc2cscc2CC1 | 195.287 | 54.6672 | 1.4687 | 3 | 2 | 26 | 46.25 |
CN1C2CC2(N=C1CO)S(O)(=O)=O | CN1C(CO)=NC2(S(=O)(=O)O)CC12 | false | CCC1CC2(C(C)(C)C)CC2C1C | C1=NC2CC2N1 | 206.223 | 44.9684 | -1.321 | 5 | 2 | 23 | 90.2 |
O=S1(=O)CCNN=CC2(CNC2)O1 | O=S1(=O)CCNN=CC2(CNC2)O1 | true | CC1(C)CCCCCC2(CCC2)C1 | O=S1(=O)CCNN=CC2(CNC2)O1 | 205.239 | 46.9672 | -1.7362 | 6 | 2 | 24 | 79.79 |
CC1CN(C(=N)CO)C(=S)NC=N1 | CC1CN(C(=N)CO)C(=S)NC=N1 | true | CCC(C)C1CC(C)CCCC1C | S=C1NC=NCCN1 | 200.267 | 55.2062 | -0.43713 | 4 | 3 | 25 | 71.71 |
CC1=CC2NCC2NS(=O)(=O)N1N | CC1=CC2NCC2NS(=O)(=O)N1N | true | CC1CC2CCC2CC(C)(C)C1C | O=S1(=O)NC=CC2NCC2N1 | 204.255 | 47.4176 | -1.7457 | 4 | 3 | 25 | 87.46 |
O=C1C=CC=NN2C1C=CNC2=S | O=C1C=CC=NN2C(=S)NC=CC12 | false | CC1CCCC2C(C)CCCCC12 | O=C1C=CC=NN2C(=S)NC=CC12 | 193.231 | 53.1397 | 0.1835 | 3 | 1 | 20 | 44.7 |
CON=CC1=CC2=CSC=C2N1N | CON=Cc1cc2cscc2n1N | false | CCCCC1CC2CCCC2C1C | c1cc2cscc2[nH]1 | 195.247 | 54.5684 | 1.3969 | 5 | 1 | 22 | 52.54 |
CC(N)C1=NC=NC2=C1NC(=O)S2 | CC(N)c1ncnc2sc(=O)[nH]c12 | false | CC1CC2CCCC(C(C)C)C2C1 | O=c1[nH]c2cncnc2s1 | 196.235 | 50.6381 | 0.3993 | 5 | 2 | 21 | 84.66 |
CC1C2NC3C(CS2(=O)=O)C3C1=C | C=C1C(C)C2NC3C(CS2(=O)=O)C13 | false | CC1C(C)C2CC3C(CC2(C)C)C13 | C=C1CC2NC3C(CS2(=O)=O)C13 | 199.275 | 49.7825 | 0.151 | 3 | 1 | 26 | 46.17 |
O=S1(=O)NCCCC2(CNN=C2)N1 | O=S1(=O)NCCCC2(C=NNC2)N1 | false | CC1(C)CCCCC2(CCCC2)C1 | O=S1(=O)NCCCC2(C=NNC2)N1 | 204.255 | 48.5179 | -1.468 | 4 | 3 | 25 | 82.59 |
CC1=CS(=O)(=O)CCC1NCC=O | CC1=CS(=O)(=O)CCC1NCC=O | true | CCCCC1CCC(C)(C)CC1C | O=S1(=O)C=CCCC1 | 203.263 | 50.0155 | -0.1342 | 4 | 1 | 26 | 63.24 |
CCON=C1N(CC#C)OC=C1Cl | C#CCn1occ(Cl)c1=NOCC | false | CCCCC1C(C)CCC1CCC | N=c1cco[nH]1 | 200.625 | 47.73 | 1.2199 | 4 | 0 | 22 | 39.66 |
CC1=C(N)N(C=COC=O)C(=N)S1 | Cc1sc(=N)n(C=COC=O)c1N | false | CCCCCC1C(C)CC(C)C1C | N=c1[nH]ccs1 | 199.235 | 49.7921 | 0.52089 | 6 | 2 | 22 | 81.1 |
NCC#CCN1N=NC2=C1SC=C2 | NCC#CCn1nnc2ccsc21 | false | CCCCCC1CCC2CCCC12 | c1cc2nn[nH]c2s1 | 192.247 | 52.2354 | 0.4549 | 5 | 1 | 21 | 56.73 |
CCOC(=O)N(C)NS(=O)(=O)CN | CCOC(=O)N(C)NS(=O)(=O)CN | true | CCCC(C)C(C)CC(C)(C)CC | 211.243 | 45.8949 | -1.1747 | 5 | 2 | 26 | 101.73 | |
CN1CC(=O)C2NC(=S)NCC12C | CN1CC(=O)C2NC(=S)NCC21C | false | CC1CCC2(C)C(C)CC(C)C2C1 | O=C1CNC2CNC(=S)NC12 | 199.279 | 53.5664 | -0.8941 | 3 | 2 | 26 | 44.37 |
CCN(CCC1=C(C)SN=C1)C=O | CCN(C=O)CCc1cnsc1C | false | CCC(CC)CCC1CCCC1C | c1cnsc1 | 198.291 | 53.866 | 1.47232 | 3 | 0 | 27 | 33.2 |
CNCC(C)OC(C)CS(N)(=O)=O | CNCC(C)OC(C)CS(N)(=O)=O | true | CCCC(C)CC(C)CC(C)(C)C | 210.299 | 51.9099 | -0.7121 | 4 | 2 | 31 | 81.42 | |
CCC1CC(CCN)S(=O)(=O)NN1 | CCC1CC(CCN)S(=O)(=O)NN1 | true | CCCC1CC(CC)CCC1(C)C | O=S1(=O)CCCNN1 | 207.299 | 51.3466 | -0.6899 | 4 | 3 | 30 | 84.22 |
CC1N=C(C)N(OCC1=C)C(N)=S | C=C1CON(C(N)=S)C(C)=NC1C | false | CC(C)C1CCC(C)C(C)CC1C | C=C1CN=CNOC1 | 199.279 | 56.2874 | 0.8403 | 3 | 1 | 26 | 50.85 |
OC1(CC2=NSC=C12)C1NC1C#N | N#CC1NC1C1(O)Cc2nscc21 | false | CCC1CC1C1(C)CC2CCCC21 | c1snc2c1C(C1CN1)C2 | 193.231 | 46.0395 | -0.24922 | 5 | 2 | 20 | 78.85 |
NCC1C2OC2C2=C1SC(=N)N2O | N=c1sc2c(n1O)C1OC1C2CN | false | CCC1C2CC2C2C(C)C(C)CC12 | N=c1[nH]c2c(s1)CC1OC21 | 199.235 | 44.7576 | -0.23783 | 6 | 3 | 22 | 87.56 |
CC(OS(=O)(=O)C#N)C(=C)C(C)=C | C=C(C)C(=C)C(C)OS(=O)(=O)C#N | false | CCC(C)(C)CC(C)C(C)C(C)C | 201.247 | 49.0338 | 1.33468 | 4 | 0 | 24 | 67.16 | |
NC1=C2OC3COC3CC2=C(O)S1 | Nc1sc(O)c2c1OC1COC1C2 | false | CC1CC(C)C2CC3CCC3CC12 | c1scc2c1CC1OCC1O2 | 199.231 | 48.2562 | 0.7382 | 5 | 2 | 22 | 64.71 |
C=C1CS(=O)(=O)CC2=CC=CN2O1 | C=C1CS(=O)(=O)Cc2cccn2O1 | false | CC1CC2CCCC2CC(C)(C)C1 | C=C1CS(=O)(=O)Cc2cccn2O1 | 199.231 | 47.6428 | 0.3588 | 4 | 0 | 22 | 48.3 |
COC1=C(Cl)C2=C(N1)N(C)C(N)=C2 | COc1[nH]c2c(cc(N)n2C)c1Cl | false | CCC1CC2C(C)C(C)CC2C1C | c1cc2cc[nH]c2[nH]1 | 199.641 | 53.2441 | 1.7506 | 3 | 2 | 23 | 55.97 |
CC12C=NOC1S(=O)(=O)N2CC#N | CC12C=NOC1S(=O)(=O)N2CC#N | true | CCCC1C(C)(C)C2CCCC12C | O=S1(=O)NC2C=NOC21 | 201.207 | 43.0088 | -0.74382 | 5 | 0 | 20 | 82.76 |
CNC(C)(C)S(=O)(=O)C#CC(C)O | CNC(C)(C)S(=O)(=O)C#CC(C)O | true | CCC(C)(C)C(C)(C)CCC(C)C | 205.279 | 51.5153 | -0.3016 | 4 | 2 | 28 | 66.4 | |
O=S1(=O)CCOCC2NC1C1CC21 | O=S1(=O)CCOCC2NC1C1CC21 | true | CC1(C)CCCCC2CC1C1CC21 | O=S1(=O)CCOCC2NC1C1CC21 | 203.263 | 46.9145 | -0.6346 | 4 | 1 | 26 | 55.4 |
CCC(C)(N)C1C2CN2NS1(=O)=O | CCC(C)(N)C1C2CN2NS1(=O)=O | true | CCC(C)(C)C1C2CC2CC1(C)C | O=S1(=O)CC2CN2N1 | 205.283 | 49.2209 | -0.9854 | 4 | 2 | 28 | 75.2 |
C1NN=C2SC=C3N2SN=C3C#C1 | C1#CC2=NSN3C2=CSC3=NNC1 | false | C1CCC2CCC3C(CC1)CCC23 | C1#CC2=NSN3C2=CSC3=NNC1 | 208.271 | 55.7527 | 0.772 | 6 | 1 | 17 | 39.99 |
CCC1C2N1S(=O)(=O)C=C2CC#N | CCC1C2C(CC#N)=CS(=O)(=O)N12 | false | CCCC1CC(C)(C)C2C(CC)C12 | O=S1(=O)C=CC2CN21 | 198.247 | 46.9388 | 0.59018 | 3 | 0 | 23 | 60.94 |
NC1(C#C)C(O)C1C=CS(N)(=O)=O | C#CC1(N)C(O)C1C=CS(N)(=O)=O | false | CCC1(C)C(C)C1CCC(C)(C)C | C1CC1 | 202.235 | 47.4954 | -1.89 | 4 | 3 | 23 | 106.41 |
CCON1C(=S)NC23CC2NN=C13 | CCON1C(=S)NC23CC2NN=C13 | true | CCCC1C(C)CC23CC2CCC13 | S=C1NC2=NNC3CC23N1 | 198.251 | 50.9054 | -0.4442 | 4 | 2 | 23 | 48.89 |
CCC1=CC2=C(CC(C)S2(=O)=O)O1 | CCc1cc2c(o1)CC(C)S2(=O)=O | false | CCC1CC2CC(C)C(C)(C)C2C1 | O=S1(=O)CCc2occc21 | 200.259 | 48.4378 | 1.5603 | 3 | 0 | 25 | 47.28 |
CC(C1=NN=CS1)C1=CC=NN=C1 | CC(c1ccnnc1)c1nncs1 | false | CC(C1CCCCC1)C1CCCC1 | c1cc(Cc2nncs2)cnn1 | 192.247 | 49.458 | 1.4799 | 5 | 0 | 21 | 51.56 |
N#CC1=CC2=CSC=C2C=COC1 | N#CC1=Cc2cscc2C=COC1 | false | CCC1CCCCC2CCCC2C1 | C1=Cc2cscc2C=COC1 | 189.239 | 52.895 | 2.65598 | 3 | 0 | 20 | 33.02 |
CC(N)C1=CC2=NC(C)C=CN2S1 | CC1C=CN2SC(C(C)N)=CC2=N1 | false | CC1CCC2CC(C(C)C)CC2C1 | C1=CN2SC=CC2=NC1 | 195.291 | 57.1994 | 1.4956 | 4 | 1 | 26 | 41.62 |
C1CC1N=C(N1CC1)C1=NSC=N1 | c1nc(C(=NC2CC2)N2CC2)ns1 | false | C1CCC(C(CC2CC2)C2CC2)C1 | c1nc(C(=NC2CC2)N2CC2)ns1 | 194.263 | 51.041 | 0.7627 | 4 | 0 | 23 | 41.15 |
CN=C1N(C)C=CC=NNS1(=O)=O | CN=C1N(C)C=CC=NNS1(=O)=O | true | CCC1C(C)CCCCCC1(C)C | N=C1NC=CC=NNS1(=O)=O | 202.239 | 50.8095 | -0.6635 | 4 | 1 | 23 | 74.13 |
CN1C(=N)CC=C1NS(=O)(=O)CN | CN1C(=N)CC=C1NS(=O)(=O)CN | true | CCC(C)(C)CC1CCC(C)C1C | N=C1CC=CN1 | 204.255 | 49.2996 | -1.02383 | 4 | 3 | 25 | 99.28 |
CNC(=N)C1NC(=S)NCC=C1C | CNC(=N)C1NC(=S)NCC=C1C | true | CCC(C)C1CC(C)CCCC1C | S=C1NCC=CCN1 | 198.295 | 58.0678 | -0.02433 | 2 | 4 | 27 | 59.94 |
ON=CC1CC11CC2=CSC=C2O1 | ON=CC1CC12Cc1cscc1O2 | false | CCCC1CC12CC1CCCC1C2 | c1scc2c1CC1(CC1)O2 | 195.243 | 49.7675 | 1.9017 | 4 | 1 | 22 | 41.82 |
CC1NS(=O)(=O)C1C1CN1CC=C | C=CCN1CC1C1C(C)NS1(=O)=O | false | CCCC1CC1C1C(C)CC1(C)C | O=S1(=O)NCC1C1CN1 | 202.279 | 50.8635 | -0.4533 | 3 | 1 | 27 | 49.18 |
O=S1(=O)CCCCC2=CCC=C2O1 | O=S1(=O)CCCCC2=CCC=C2O1 | true | CC1(C)CCCCC2CCCC2C1 | O=S1(=O)CCCCC2=CCC=C2O1 | 200.259 | 49.5058 | 1.7307 | 3 | 0 | 25 | 43.37 |
O=C1CS(=O)(=O)NCC2NN=CC12 | O=C1CS(=O)(=O)NCC2NN=CC12 | true | CC1CC(C)(C)CCC2CCCC12 | O=C1CS(=O)(=O)NCC2NN=CC12 | 203.223 | 45.7022 | -1.9377 | 5 | 2 | 22 | 87.63 |
CC1=NCC2(C)C(CN12)S(N)(=O)=O | CC1=NCC2(C)C(S(N)(=O)=O)CN12 | false | CC1CCC2(C)C1CC2C(C)(C)C | C1=NCC2CCN12 | 203.267 | 49.9822 | -0.8502 | 4 | 1 | 26 | 75.76 |
CC1CC2=CSN=C2C2=C1OCC2 | CC1Cc2csnc2C2=C1OCC2 | false | CC1CC2CCCC2C2CCCC12 | c1snc2c1CCC1=C2CCO1 | 193.271 | 52.471 | 2.4667 | 3 | 0 | 24 | 22.12 |
O=S1(=O)CC2CC1CNC(C2)C#C | C#CC1CC2CC(CN1)S(=O)(=O)C2 | false | CCC1CCC2CC(C1)CC2(C)C | O=S1(=O)CC2CCNCC1C2 | 199.275 | 50.9225 | -0.2152 | 3 | 1 | 26 | 46.17 |
CC1CC(O)C2=C1C(Cl)=C(S2)C#N | CC1CC(O)c2sc(C#N)c(Cl)c21 | false | CCC1CC2C(C)CC(C)C2C1C | c1cc2c(s1)CCC2 | 213.689 | 52.0358 | 2.81378 | 3 | 1 | 21 | 44.02 |
CCC(C#C)C1=C(CC)NC(=O)S1 | C#CC(CC)c1sc(=O)[nH]c1CC | false | CCC(CC)C1CC(C)CC1CC | O=c1[nH]ccs1 | 195.287 | 56.1827 | 2.1256 | 2 | 1 | 26 | 32.86 |
CCN=C(C)N(N)C1=NC(C)=CS1 | CCN=C(C)N(N)c1nc(C)cs1 | false | CCCC(C)C(C)C1CCC(C)C1 | c1cscn1 | 198.295 | 57.1674 | 1.56992 | 4 | 1 | 27 | 54.51 |
ON=CC1OCC2=C1N=C(S2)C=O | O=Cc1nc2c(s1)COC2C=NO | false | CCCC1CCC2CC(CC)CC12 | c1nc2c(s1)COC2 | 198.203 | 45.31 | 0.9869 | 6 | 1 | 19 | 71.78 |
OC(C=O)C1=CC(Cl)=C2CNC2=N1 | O=CC(O)c1cc(Cl)c2c(n1)NC2 | false | CCC(C)C1CC(C)C2CCC2C1 | c1cnc2c(c1)CN2 | 198.609 | 47.5975 | 0.8928 | 4 | 2 | 20 | 62.22 |
O=CCC1NCC2=CS(=O)(=O)OC12 | O=CCC1NCC2=CS(=O)(=O)OC21 | false | CCCC1CCC2CC(C)(C)CC12 | O=S1(=O)C=C2CNCC2O1 | 203.219 | 44.3475 | -0.8403 | 5 | 1 | 22 | 72.47 |
CCCC1C=C(C)CN1C(=S)NC | CCCC1C=C(C)CN1C(=S)NC | true | CCCC1CC(C)CC1C(C)CC | C1=CCNC1 | 198.335 | 60.8167 | 1.9213 | 1 | 1 | 31 | 15.27 |
OC1CC1C(C=O)=CC1=CSC=C1 | O=CC(=Cc1ccsc1)C1CC1O | false | CCC(CC1CCCC1)C1CC1C | C(=CC1CC1)c1ccsc1 | 194.255 | 52.4738 | 1.7112 | 3 | 1 | 23 | 37.3 |
CCC=NOC1C=CS(=O)(=O)C1=C | C=C1C(ON=CCC)C=CS1(=O)=O | false | CCCCCC1CCC(C)(C)C1C | C=C1CC=CS1(=O)=O | 201.247 | 50.8558 | 1.2232 | 4 | 0 | 24 | 55.73 |
OC1=CSC2=NC3(CC3)C3CC3N12 | OC1=CSC2=NC3(CC3)C3CC3N12 | true | CC1CCC2CC3(CC3)C3CC3C12 | C1=CN2C(=NC3(CC3)C3CC32)S1 | 194.259 | 51.4368 | 1.6828 | 4 | 1 | 23 | 35.83 |
CC(C=NO)C1=CSC(C)=C1C#N | Cc1scc(C(C)C=NO)c1C#N | false | CCCC(C)C1CCC(C)C1CC | c1ccsc1 | 194.259 | 52.4645 | 2.4917 | 4 | 1 | 23 | 56.38 |
CCCN(C(C)C)C1=C(Cl)C=CS1 | CCCN(c1sccc1Cl)C(C)C | false | CCCC(C(C)C)C1CCCC1C | c1ccsc1 | 217.765 | 62.102 | 4.0263 | 2 | 0 | 29 | 3.24 |
COCCCC=NN1C=CSC1=N | COCCCC=Nn1ccsc1=N | false | CCCCCCCC1CCCC1C | N=c1[nH]ccs1 | 199.279 | 53.1637 | 1.28957 | 5 | 1 | 26 | 50.37 |
NC(=S)NC1C=NOC1(CO)C=C | C=CC1(CO)ON=CC1NC(N)=S | false | CCC1(CC)CCCC1CC(C)C | C1=NOCC1 | 201.251 | 53.2999 | -0.8787 | 4 | 3 | 24 | 79.87 |
CN1N2C=CSC2=NN=C1CC#C | C#CCC1=NN=C2SC=CN2N1C | false | CCCC1CCC2CCCC2C1C | C1=CN2NC=NN=C2S1 | 192.247 | 54.653 | 1.0596 | 5 | 0 | 21 | 31.2 |
CCC(N1CCC1=O)C1=NSC=C1 | CCC(c1ccsn1)N1CCC1=O | false | CCC(C1CCCC1)C1CCC1C | O=C1CCN1Cc1ccsn1 | 196.275 | 51.476 | 1.8265 | 3 | 0 | 25 | 33.2 |
CC1=C2C=NN(N2C=C1)C(=S)NO | Cc1ccn2c1cnn2C(=S)NO | false | CCC(C)C1CCC2C(C)CCC12 | c1cc2cn[nH]n2c1 | 196.235 | 50.8372 | 0.55602 | 5 | 2 | 21 | 54.49 |
ClC1=C(OC=C1)N1N=CC(=O)C1=N | N=C1C(=O)C=NN1c1occc1Cl | false | CC1CCC(C2CCCC2C)C1C | N=C1C(=O)C=NN1c1ccco1 | 197.581 | 47.4227 | 1.28517 | 4 | 1 | 17 | 69.66 |
NN1C(O)=CC(Cl)=C2CCNN=C12 | NN1C(O)=CC(Cl)=C2CCNN=C21 | false | CC1CC(C)C2CCCCC2C1C | C1=CNC2=NNCCC2=C1 | 200.629 | 49.6719 | 0.3748 | 5 | 3 | 22 | 73.88 |
NCC(=CC1=C(N)SC=C1)C(N)=N | N=C(N)C(=Cc1ccsc1N)CN | false | CCC(CC1CCCC1C)C(C)C | c1ccsc1 | 196.279 | 57.6769 | 0.60837 | 4 | 4 | 25 | 101.91 |
OCC=CC1=NOC(OC=C)=C1Cl | C=COc1onc(C=CCO)c1Cl | false | CCCCC1CCC(CCC)C1C | c1cnoc1 | 201.609 | 48.4578 | 1.8558 | 4 | 1 | 21 | 55.49 |
CC(C)(O)CN1CC=NOS1(=O)=O | CC(C)(O)CN1CC=NOS1(=O)=O | true | CC(C)(C)CC1CCCCC1(C)C | O=S1(=O)NCC=NO1 | 208.239 | 46.3676 | -0.6799 | 5 | 1 | 25 | 79.2 |
C1CN=C2C=C3SC=CN3N2N=C1 | C1=CN2C(=CC3=NCCC=NN32)S1 | false | C1CCC2CC3CCCC3C2CC1 | C1=CN2C(=CC3=NCCC=NN32)S1 | 192.247 | 53.903 | 1.3664 | 5 | 0 | 21 | 31.2 |
C=CCC=CCNC1=NC(=O)NS1 | C=CCC=CCNc1nc(=O)[nH]s1 | false | CCCCCCCC1CCC(C)C1 | O=c1ncs[nH]1 | 197.263 | 55.1784 | 1.3756 | 4 | 2 | 24 | 57.78 |
CC1=NC2=NCS(=O)(=O)C2=CC=N1 | CC1=NC2=NCS(=O)(=O)C2=CC=N1 | true | CC1CCCC2C(CCC2(C)C)C1 | O=S1(=O)CN=C2N=CN=CC=C21 | 197.219 | 50.9058 | 0.1575 | 5 | 0 | 20 | 71.22 |
S=C1NCCC=C2N1OCC21CN1 | S=C1NCCC=C2N1OCC21CN1 | true | CC1CCCCC2C1CCC21CC1 | S=C1NCCC=C2N1OCC21CN1 | 197.263 | 51.8254 | -0.2623 | 3 | 2 | 24 | 46.44 |
OC1=CN2SC(C#N)=C(C=C)C2=N1 | C=Cc1c(C#N)sn2cc(O)nc12 | false | CCC1CC2CC(C)CC2C1CC | c1cn2sccc2n1 | 191.215 | 49.5398 | 1.61608 | 5 | 1 | 18 | 61.32 |
CC#CCNC1=NNC2=C1SN=C2 | CC#CCNc1n[nH]c2cnsc12 | false | CCCCCC1CCC2CCCC12 | c1nsc2cn[nH]c12 | 192.247 | 53.7054 | 1.4546 | 4 | 2 | 21 | 53.6 |
CCC1C2N1N=CNN=CS2(=O)=O | CCC1C2N1N=CNN=CS2(=O)=O | true | CCC1C2CCCCCC(C)(C)C12 | O=S1(=O)C=NNC=NN2CC21 | 202.239 | 48.7455 | -0.6887 | 6 | 1 | 23 | 73.9 |
OCC1C=C(C2OC12)S(=O)(=O)C#N | N#CS(=O)(=O)C1=CC(CO)C2OC12 | false | CCC1CC(C(C)(C)CC)C2CC12 | C1=CC2OC2C1 | 201.203 | 41.8526 | -0.84432 | 5 | 1 | 20 | 90.69 |
CC=CC1(C)CC(O)S(=O)(=O)C1=C | C=C1C(C)(C=CC)CC(O)S1(=O)=O | false | CCCC1(C)CC(C)C(C)(C)C1C | C=C1CCCS1(=O)=O | 202.275 | 51.6046 | 1.2194 | 3 | 1 | 27 | 54.37 |
NC1=C(SC=C1)C(NN=C)C(O)=O | C=NNC(C(=O)O)c1sccc1N | false | CCCC(C(C)C)C1CCCC1C | c1ccsc1 | 199.235 | 51.7929 | 0.6612 | 5 | 3 | 22 | 87.71 |
NC(=N)C(O)C1=NSC(CCO)=C1 | N=C(N)C(O)c1cc(CCO)sn1 | false | CCCC1CCC(C(C)C(C)C)C1 | c1cnsc1 | 201.251 | 49.7777 | -0.35273 | 5 | 4 | 24 | 103.22 |
CC1=C2COC(=N)NOC2=C(C)S1 | Cc1sc(C)c2c1COC(=N)NO2 | false | CC1CCC2C(C)CC(C)C2CC1 | N=C1NOc2cscc2CO1 | 198.247 | 50.0724 | 1.71331 | 4 | 2 | 23 | 54.34 |
CCOCCN1SC(C=C)=NC1=O | C=Cc1nc(=O)n(CCOCC)s1 | false | CCCCCC1CC(CC)CC1C | O=c1ncs[nH]1 | 200.263 | 52.958 | 0.9843 | 5 | 0 | 25 | 44.12 |
CN(C=N)C(=C)C1=CNC(=S)NC1 | C=C(C1=CNC(=S)NC1)N(C)C=N | false | CCC(C)C(C)C1CCC(C)CC1 | S=C1NC=CCN1 | 196.279 | 57.5061 | 0.40057 | 2 | 3 | 25 | 51.15 |
CC1=C2CCON2C(S1)=NCC#C | C#CCN=c1sc(C)c2n1OCC2 | false | CCCCC1CC(C)C2CCCC12 | N=c1scc2n1OCC2 | 194.259 | 51.46 | 0.37662 | 4 | 0 | 23 | 26.52 |
CC1(N)C2CC1OC1=C(O2)SN=C1 | CC1(N)C2CC1Oc1sncc1O2 | false | CC1(C)C2CC3CCCC3CC1C2 | c1nsc2c1OC1CC(C1)O2 | 198.247 | 48.1554 | 0.7726 | 5 | 1 | 23 | 57.37 |
NCC1=CC=C(S1)C=CC(O)C=C | C=CC(O)C=Cc1ccc(CN)s1 | false | CCC(C)CCC1CCC(CC)C1 | c1ccsc1 | 195.287 | 57.4482 | 1.7669 | 3 | 2 | 26 | 46.25 |
CC12CC1C(C1CO1)S(=O)(=O)NC2 | CC12CNS(=O)(=O)C(C3CO3)C1C2 | false | CC1(C)CCC2(C)CC2C1C1CC1 | O=S1(=O)NCC2CC2C1C1CO1 | 203.263 | 46.6645 | -0.287 | 3 | 1 | 26 | 58.7 |
NC1C=CC=CC2=C1C(Cl)=CN2O | NC1C=CC=Cc2c1c(Cl)cn2O | false | CC1CC(C)C2C(C)CCCCC12 | C1=CCc2cc[nH]c2C=C1 | 196.637 | 51.7289 | 1.9616 | 3 | 2 | 22 | 51.18 |
CC1CC(C)(C#C)C2=C1C(Cl)=CO2 | C#CC1(C)CC(C)c2c(Cl)coc21 | false | CCC1(C)CC(C)C2C(C)CCC21 | c1cc2c(o1)CCC2 | 194.661 | 52.935 | 3.3311 | 1 | 0 | 24 | 13.14 |
CCC=C(C1=NN=CO1)S(N)(=O)=O | CCC=C(c1nnco1)S(N)(=O)=O | false | CCCC(C1CCCC1)C(C)(C)C | c1nnco1 | 203.223 | 45.6732 | 0.109 | 5 | 1 | 22 | 99.08 |
CC(=NN)C(=O)NC1=CSC(N)=C1 | CC(=NN)C(=O)Nc1csc(N)c1 | false | CCC(C)C(C)CC1CCC(C)C1 | c1ccsc1 | 198.251 | 54.6575 | 0.6034 | 5 | 3 | 23 | 93.5 |
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