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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
COC1(CC(=C)S(=O)(=O)C=C1)C=C | C=CC1(OC)C=CS(=O)(=O)C(=C)C1 | false | CCC1(CC)CCC(C)(C)C(C)C1 | C=C1CCC=CS1(=O)=O | 200.259 | 51.7538 | 1.4035 | 3 | 0 | 25 | 43.37 |
CNN1C(=S)NNCCC1=CC=C | C=CC=C1CCNNC(=S)N1NC | false | CCCC1CCCCC(C)C1CC | C=C1CCNNC(=S)N1 | 198.295 | 57.5321 | 0.2755 | 3 | 3 | 27 | 39.33 |
OS(=O)(=O)C1(CCC2OC12)OC=C | C=COC1(S(=O)(=O)O)CCC2OC21 | false | CCCC1(C(C)(C)C)CCC2CC21 | C1CC2OC2C1 | 206.219 | 43.4566 | 0.2918 | 4 | 1 | 23 | 76.13 |
C=NNC12CN(C1)CC1=C2SC=C1 | C=NNC12CN(Cc3ccsc31)C2 | false | CCCC12CC(CC3CCCC31)C2 | c1cc2c(s1)C1CN(C2)C1 | 193.275 | 53.9587 | 0.9778 | 4 | 1 | 24 | 27.63 |
CC=CCN1SC(N)=C(N)C1=NO | CC=CCn1sc(N)c(N)c1=NO | false | CCCCC1CC(C)C(C)C1CC | N=c1ccs[nH]1 | 200.267 | 53.2973 | 0.58 | 6 | 3 | 25 | 89.56 |
OC12CCC1(O)C1=CSN=C1OC2 | OC12CCC1(O)c1csnc1OC2 | false | CC12CCC3CCCC3C1(C)CC2 | c1snc2c1C1CCC1CO2 | 199.231 | 45.6896 | 0.248 | 5 | 2 | 22 | 62.58 |
CC(O)C1=CC(ONC(N)=S)C=C1 | CC(O)C1=CC(ONC(N)=S)C=C1 | true | CC(C)CCC1CCC(C(C)C)C1 | C1=CCC=C1 | 200.263 | 53.6979 | -0.0032 | 3 | 3 | 25 | 67.51 |
CC1CC2C(NN=C)S(=O)(=O)N2O1 | C=NNC1C2CC(C)ON2S1(=O)=O | false | CCCC1C2CC(C)CC2C1(C)C | O=S1(=O)CC2CCON21 | 205.239 | 46.1835 | -0.7445 | 5 | 1 | 24 | 71 |
NC1=C2C(CNS2(=O)=O)C(C=C)=C1 | C=CC1=CC(N)=C2C1CNS2(=O)=O | false | CCC1CC(C)C2C1CCC2(C)C | O=S1(=O)NCC2C=CC=C21 | 198.247 | 49.9059 | -0.1681 | 3 | 2 | 23 | 72.19 |
CCCCC=NN1CC2CN2C1=S | CCCCC=NN1CC2CN2C1=S | true | CCCCCCC1CC2CC2C1C | S=C1NCC2CN12 | 197.307 | 57.815 | 1.4471 | 2 | 0 | 28 | 18.61 |
CNS(=O)(=O)C1=NC(C)(C)C(C)N1 | CNS(=O)(=O)C1=NC(C)(C)C(C)N1 | true | CCC(C)(C)C1CC(C)C(C)(C)C1 | C1=NCCN1 | 205.283 | 52.0912 | -0.3381 | 4 | 2 | 28 | 70.56 |
CN1NCC2(CCO2)C(N)S1(=O)=O | CN1NCC2(CCO2)C(N)S1(=O)=O | true | CC1CCC2(CCC2)C(C)C1(C)C | O=S1(=O)CC2(CCO2)CNN1 | 207.255 | 45.9609 | -1.7899 | 5 | 2 | 26 | 84.66 |
CC1N=CNC2C(NC(N)=S)C12C | CC1N=CNC2C(NC(N)=S)C12C | true | CC(C)CC1C2CCCC(C)C21C | C1=NCC2CC2N1 | 198.295 | 56.6938 | -0.4033 | 3 | 3 | 27 | 62.44 |
CC1(C)NCC1(O)C1CN1C(N)=S | CC1(C)NCC1(O)C1CN1C(N)=S | true | CC(C)C1CC1C1(C)CCC1(C)C | C1NCC1C1CN1 | 201.295 | 54.3109 | -0.9729 | 3 | 3 | 28 | 61.29 |
CC(C)S(=O)(=O)C(CCC#C)C=C | C#CCCC(C=C)S(=O)(=O)C(C)C | false | CCCCC(CC)C(C)(C)C(C)C | 200.303 | 56.1078 | 1.7776 | 2 | 0 | 29 | 34.14 | |
C=C(C#C)C1NCC=NNS1(=O)=O | C#CC(=C)C1NCC=NNS1(=O)=O | false | CCC(C)C1CCCCCC1(C)C | O=S1(=O)CNCC=NN1 | 199.235 | 50.3112 | -0.9897 | 4 | 2 | 22 | 70.56 |
CC1OCC2CC1C1=C(C2)C=CS1 | CC1OCC2Cc3ccsc3C1C2 | false | CC1CCC2CC3CCCC3C1C2 | c1cc2c(s1)C1COCC(C2)C1 | 194.299 | 54.285 | 2.8128 | 2 | 0 | 27 | 9.23 |
C=NNC(=S)NC(=C)C1OC1C=O | C=NNC(=S)NC(=C)C1OC1C=O | true | CCCC(C)CC(C)C1CC1CC | C1CO1 | 199.235 | 52.2834 | -0.4539 | 4 | 2 | 22 | 66.02 |
NS(=O)(=O)NC1=C(OC=C1O)C#C | C#Cc1occ(O)c1NS(N)(=O)=O | false | CCC1CCC(C)C1CC(C)(C)C | c1ccoc1 | 202.191 | 45.0377 | -0.4181 | 4 | 3 | 19 | 105.56 |
NC1C(O)C1(C=C)N1C=NSC1=O | C=CC1(n2cnsc2=O)C(N)C1O | false | CCC1(C2CCCC2C)C(C)C1C | O=c1sncn1C1CC1 | 199.235 | 48.5272 | -1.1121 | 6 | 2 | 22 | 81.14 |
CC1(CC23NC(=S)NC2C3O1)C#N | CC1(C#N)CC23NC(=S)NC2C3O1 | false | CCC1(C)CC2C3CC(C)CC32C1 | S=C1NC2C3OCCC23N1 | 195.247 | 48.8964 | -0.34372 | 3 | 2 | 22 | 57.08 |
CC1CC(C=O)N2SC=NC2=NO1 | CC1CC(C=O)N2SC=NC2=NO1 | true | CCC1CC(C)CCC2CCCC21 | C1=NC2=NOCCCN2S1 | 199.235 | 50.373 | 0.6258 | 6 | 0 | 22 | 54.26 |
C=CC12NC(=O)OC1CCS2(=O)=O | C=CC12NC(=O)OC1CCS2(=O)=O | true | CCC12CC(C)CC1CCC2(C)C | O=C1NC2C(CCS2(=O)=O)O1 | 203.219 | 44.7365 | -0.2044 | 4 | 1 | 22 | 72.47 |
CC(CN)C1=CSC2=C1CCC2N | CC(CN)c1csc2c1CCC2N | false | CCC(C)C1CCC2C(C)CCC12 | c1cc2c(s1)CCC2 | 196.319 | 57.0378 | 1.7563 | 3 | 2 | 29 | 52.04 |
O=S(=O)(CN1CC1)C1=CCCNC1 | O=S(=O)(CN1CC1)C1=CCCNC1 | true | CC(C)(CC1CC1)C1CCCCC1 | O=S(=O)(CN1CC1)C1=CCCNC1 | 202.279 | 50.9295 | -0.4485 | 4 | 1 | 27 | 49.18 |
CC1CCNC(=S)NC(=C)C=CO1 | C=C1C=COC(C)CCNC(=S)N1 | false | CC1CCCC(C)CC(C)CCC1 | C=C1C=COCCCNC(=S)N1 | 198.291 | 57.1804 | 1.2867 | 2 | 2 | 27 | 33.29 |
C1C2OCOC3=CN=C(S3)C=CC12 | C1=CC2CC2OCOc2cnc1s2 | false | C1CC2CCC(CCC3CC3C1)C2 | C1=CC2CC2OCOc2cnc1s2 | 195.243 | 49.623 | 1.9113 | 4 | 0 | 22 | 31.35 |
O=C1CCNCC2=NC=C(NC1)S2 | O=C1CCNCc2ncc(s2)NC1 | false | CC1CCCCC2CCC(CC1)C2 | O=C1CCNCc2ncc(s2)NC1 | 197.263 | 51.9344 | 0.6174 | 5 | 2 | 24 | 54.02 |
NS(=O)(=O)N1CCC2=C1C1NC1C2 | NS(=O)(=O)N1CCC2=C1C1NC1C2 | true | CC(C)(C)C1CCC2CC3CC3C21 | C1CC2=C(N1)C1NC1C2 | 201.251 | 46.7849 | -1.1062 | 3 | 2 | 24 | 85.34 |
OCC1C2CC3=C(N=C(S3)C=O)C12 | O=Cc1nc2c(s1)CC1C(CO)C21 | false | CCC1CC2CC3C(CC)C3C2C1 | c1nc2c(s1)CC1CC21 | 195.243 | 48.0123 | 0.8336 | 4 | 1 | 22 | 50.19 |
C1CN2C(C1)=CN=C2C1=CC=NS1 | c1cc(-c2ncc3n2CCC3)sn1 | false | C1CCC(C2CCC3CCCC32)C1 | c1cc(-c2ncc3n2CCC3)sn1 | 191.259 | 51.656 | 1.9528 | 4 | 0 | 22 | 30.71 |
NC=C1C2CC(C2)CC(O)S1(=O)=O | NC=C1C2CC(C2)CC(O)S1(=O)=O | true | CCC1C2CC(C2)CC(C)C1(C)C | C=C1C2CC(CCS1(=O)=O)C2 | 203.263 | 48.028 | -0.0504 | 4 | 2 | 26 | 80.39 |
NCC1=NSC=C1NN1CCC1=O | NCc1nscc1NN1CCC1=O | false | CCC1CCCC1CC1CCC1C | O=C1CCN1Nc1cnsc1 | 198.251 | 49.9581 | 0.161 | 5 | 2 | 23 | 71.25 |
CC1CC(C)C(=C)OCS(=O)(=O)N1 | C=C1OCS(=O)(=O)NC(C)CC1C | false | CC1CC(C)C(C)CCC(C)(C)C1 | C=C1CCCNS(=O)(=O)CO1 | 205.279 | 50.3905 | 0.8219 | 3 | 1 | 28 | 55.4 |
OCCC1=COC(=C1)C1=CSN=N1 | OCCc1coc(-c2csnn2)c1 | false | CCCC1CCC(C2CCCC2)C1 | c1coc(-c2csnn2)c1 | 196.231 | 48.4008 | 1.3329 | 5 | 1 | 21 | 59.15 |
CCC1=CC(=C)CN(OC1)C(N)=S | C=C1C=C(CC)CON(C(N)=S)C1 | false | CCC1CCC(C(C)C)CC(C)C1 | C=C1C=CCONC1 | 198.291 | 56.9574 | 1.3698 | 2 | 1 | 27 | 38.49 |
CC(CC=NO)N(CC=C)C(N)=S | C=CCN(C(N)=S)C(C)CC=NO | false | CCCCC(C)C(CCC)C(C)C | 201.295 | 58.0459 | 0.9566 | 3 | 2 | 28 | 61.85 | |
CCN(C=N)C1=C(C=O)C=C(N)S1 | CCN(C=N)c1sc(N)cc1C=O | false | CCC(CC)C1CC(C)CC1CC | c1ccsc1 | 197.263 | 55.9226 | 1.57617 | 4 | 2 | 24 | 70.18 |
NC(C(N)=O)C1=CC=C(Cl)C(=O)O1 | NC(=O)C(N)c1ccc(Cl)c(=O)o1 | false | CC(C)C(C)C1CCC(C)C(C)C1 | O=c1cccco1 | 202.597 | 46.1108 | -0.2217 | 4 | 2 | 20 | 99.32 |
CCC(OC=C(C)C)C1=CN=NS1 | CCC(OC=C(C)C)c1cnns1 | false | CCC(CCC(C)C)C1CCCC1 | c1csnn1 | 198.291 | 53.457 | 2.9295 | 4 | 0 | 27 | 35.01 |
CCC1=C(OC=CC=O)SC(C)=C1 | CCc1cc(C)sc1OC=CC=O | false | CCCCCC1CC(C)CC1CC | c1ccsc1 | 196.271 | 54.266 | 2.71032 | 3 | 0 | 25 | 26.3 |
CC1CCC(C)N(C=N)C(=S)NN1 | CC1CCC(C)N(C=N)C(=S)NN1 | true | CCC1C(C)CCC(C)CCC1C | S=C1NCCCCNN1 | 200.311 | 57.6501 | 0.84537 | 3 | 3 | 29 | 51.15 |
CCC1NC2=CSC(O)=C2C1(C)O | CCC1Nc2csc(O)c2C1(C)O | false | CCC1CC2CCC(C)C2C1(C)C | c1scc2c1CCN2 | 199.275 | 53.2563 | 1.8653 | 4 | 3 | 26 | 52.49 |
COCC=C(C)C1=CSC(O)=C1N | COCC=C(C)c1csc(O)c1N | false | CCCCC(C)C1CCC(C)C1C | c1ccsc1 | 199.275 | 55.9232 | 2.0856 | 4 | 2 | 26 | 55.48 |
OC1CCCC(=CC1)C1=NN=NS1 | OC1CC=C(c2nnns2)CCC1 | false | CC1CCCC(C2CCCC2)CC1 | C1=C(c2nnns2)CCCCC1 | 197.263 | 50.1558 | 1.2514 | 5 | 1 | 24 | 58.9 |
CC1CCC1(C)C(O)CS(N)(=O)=O | CC1CCC1(C)C(O)CS(N)(=O)=O | true | CC1CCC1(C)C(C)CC(C)(C)C | C1CCC1 | 207.295 | 50.486 | 0.072 | 3 | 2 | 30 | 80.39 |
C=C1C2C3C(NS1(=O)=O)C3C1CN21 | C=C1C2C3C(NS1(=O)=O)C3C1CN12 | false | CC1C2C3CC3C3C(CC1(C)C)C32 | C=C1C2C3C(NS1(=O)=O)C3C1CN12 | 198.247 | 46.2455 | -0.8859 | 3 | 1 | 23 | 49.18 |
O=C1N=CN2OS(=O)(=O)C3CC3N12 | O=c1ncn2n1C1CC1S(=O)(=O)O2 | false | CC1CCC2CC(C)(C)C3CC3C12 | O=c1ncn2n1C1CC1S(=O)(=O)O2 | 203.179 | 39.4288 | -1.8698 | 7 | 0 | 18 | 83.19 |
CCN1N=C2SN=C(CO)C2=C1N | CCn1nc2snc(CO)c2c1N | false | CCC1CC2CCC(CC)C2C1C | c1nsc2n[nH]cc12 | 198.251 | 51.4142 | 0.5872 | 6 | 2 | 23 | 76.96 |
NC(=S)NC1=CC2CCC1(N)C2O | NC(=S)NC1=CC2CCC1(N)C2O | true | CC(C)CC1CC2CCC1(C)C2C | C1=CC2CCC1C2 | 199.279 | 53.6533 | -0.8145 | 3 | 4 | 26 | 84.3 |
OCC12NCC1C=CCCS2(=O)=O | O=S1(=O)CCC=CC2CNC21CO | false | CCC12CCC1CCCCC2(C)C | O=S1(=O)CCC=CC2CNC21 | 203.263 | 48.8533 | -0.7309 | 4 | 2 | 26 | 66.4 |
CC1(C)C2NN=C(N)S(=O)(=O)NC12 | CC1(C)C2NN=C(N)S(=O)(=O)NC21 | false | CC1CCC2C(CC1(C)C)C2(C)C | O=S1(=O)C=NNC2CC2N1 | 204.255 | 48.1706 | -1.4843 | 5 | 3 | 25 | 96.58 |
C=CS(=O)(=O)C=CC1CCN1N=C | C=CS(=O)(=O)C=CC1CCN1N=C | true | CCC1CCC1CCC(C)(C)CC | C1CNC1 | 200.263 | 52.9168 | 0.7483 | 4 | 0 | 25 | 49.74 |
CC1=C(OC=C)C=C(N1)S(C)(=O)=O | C=COc1cc(S(C)(=O)=O)[nH]c1C | false | CCCC1CC(C(C)(C)C)CC1C | c1cc[nH]c1 | 201.247 | 49.4645 | 1.24892 | 3 | 1 | 24 | 59.16 |
CC(C)COCC1=CC(Cl)=C(O)N1 | CC(C)COCc1cc(Cl)c(O)[nH]1 | false | CC(C)CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 203.669 | 51.9615 | 2.5463 | 2 | 2 | 27 | 45.25 |
N=C1NCC=C1C1CC2=NSC=C12 | N=C1NCC=C1C1Cc2nscc21 | false | CC1CCCC1C1CC2CCCC21 | N=C1NCC=C1C1Cc2nscc21 | 191.259 | 52.3714 | 1.28967 | 3 | 2 | 22 | 48.77 |
CC12CC1OCCC2=CNC(N)=S | CC12CC1OCCC2=CNC(N)=S | true | CC(C)CCC1CCCC2CC12C | C=C1CCOC2CC12 | 198.291 | 55.0851 | 0.9024 | 2 | 2 | 27 | 47.28 |
CCNC(=S)N(N)C=CC1(C)CN1 | CCNC(=S)N(N)C=CC1(C)CN1 | true | CCCC(C)C(C)CCC1(C)CC1 | C1CN1 | 200.311 | 57.8488 | -0.0679 | 3 | 3 | 29 | 63.23 |
CCN(CC)C1=CSC(C#N)=C1C | CCN(CC)c1csc(C#N)c1C | false | CCC1CCC(C(CC)CC)C1C | c1ccsc1 | 194.303 | 57.332 | 2.7744 | 3 | 0 | 27 | 27.03 |
C=CC1C=CN2C1CN(N=C)C2=S | C=CC1C=CN2C(=S)N(N=C)CC12 | false | CCC1CC2C(CC)CCC2C1C | S=C1NCC2CC=CN12 | 193.275 | 57.307 | 1.2026 | 2 | 0 | 24 | 18.84 |
CC(C)(N)C12CCC1CS(=O)(=O)O2 | CC(C)(N)C12CCC1CS(=O)(=O)O2 | true | CC1(C)CC2CCC2(C(C)(C)C)C1 | O=S1(=O)CC2CCC2O1 | 205.279 | 48.5932 | 0.2325 | 4 | 1 | 28 | 69.39 |
CNN(C(C)C)C(=N)CS(N)(=O)=O | CNN(C(=N)CS(N)(=O)=O)C(C)C | false | CCC(C(C)C)C(C)CC(C)(C)C | 208.287 | 51.7356 | -0.90303 | 4 | 3 | 29 | 99.28 | |
CCC1CC(ON=C)(C=C)S1(=O)=O | C=CC1(ON=C)CC(CC)S1(=O)=O | false | CCCC1(CC)CC(CC)C1(C)C | O=S1(=O)CCC1 | 203.263 | 51.1778 | 1.098 | 4 | 0 | 26 | 55.73 |
CCC1(NCC1N)C1=NSC(C)=N1 | CCC1(c2nsc(C)n2)NCC1N | false | CCC1(C2CCC(C)C2)CCC1C | c1nc(C2CCN2)ns1 | 198.295 | 52.5931 | 0.38232 | 5 | 2 | 27 | 63.83 |
NC(=S)N1CC2=NNCC2(O)C=C1 | NC(=S)N1C=CC2(O)CNN=C2C1 | false | CC(C)C1CCC2(C)CCCC2C1 | C1=CC2CNN=C2CN1 | 198.251 | 53.0189 | -1.2504 | 4 | 3 | 23 | 73.88 |
CN1C(C)=C2NC(=N)SC2=C1CO | Cc1c2[nH]c(=N)sc2c(CO)n1C | false | CCC1C(C)C(C)C2CC(C)CC12 | N=c1[nH]c2c[nH]cc2s1 | 197.263 | 51.6612 | 0.84809 | 4 | 3 | 24 | 64.8 |
CCNC(=S)N(NC)C1=CSN=C1 | CCNC(=S)N(NC)c1cnsc1 | false | CCCC(C)C(CC)C1CCCC1 | c1cnsc1 | 216.335 | 59.9274 | 0.9783 | 4 | 2 | 25 | 40.19 |
CCC(CC1=NSC(C)=N1)C1CN1 | CCC(Cc1nsc(C)n1)C1CN1 | false | CCC(CC1CCC(C)C1)C1CC1 | c1nc(CCC2CN2)ns1 | 197.307 | 53.9217 | 1.38702 | 4 | 1 | 28 | 47.72 |
CC1(O)C2CCC2(O)C2=CSN=C12 | CC1(O)c2nscc2C2(O)CCC12 | false | CC1(C)C2CCCC2C2(C)CCC12 | c1snc2c1C1CCC1C2 | 197.259 | 48.3056 | 0.9618 | 4 | 2 | 24 | 53.35 |
NCC1=CSC(C=C(CO)C#C)=C1 | C#CC(=Cc1cc(CN)cs1)CO | false | CCC(CC)CC1CCC(CC)C1 | c1ccsc1 | 193.271 | 56.1062 | 1.2157 | 3 | 2 | 24 | 46.25 |
CS(=O)(=O)COCC1CC(=C)CN1 | C=C1CNC(COCS(C)(=O)=O)C1 | false | CC1CCC(CCCC(C)(C)C)C1 | C=C1CCNC1 | 205.279 | 51.2105 | -0.0768 | 4 | 1 | 28 | 55.4 |
CN1CC2=CNC(CO)=C2NC1=S | CN1Cc2c[nH]c(CO)c2NC1=S | false | CCC1CCC2CC(C)C(C)CC12 | S=C1NCc2c[nH]cc2N1 | 197.263 | 54.4032 | 0.6492 | 2 | 3 | 24 | 51.29 |
CC(=N)N1OC2CC2ONS1(=O)=O | CC(=N)N1OC2CC2ONS1(=O)=O | true | CC(C)C1CC2CC2CCC1(C)C | O=S1(=O)NOC2CC2ON1 | 207.211 | 41.6582 | -0.86233 | 5 | 2 | 22 | 91.72 |
CCC(O)C1CC1N1C=NSC1=N | CCC(O)C1CC1n1cnsc1=N | false | CCC(C)C1CC1C1CCCC1C | N=c1sncn1C1CC1 | 199.279 | 49.4005 | 0.75597 | 5 | 2 | 26 | 61.9 |
CC1CC=COCOC(C)S1(=O)=O | CC1CC=COCOC(C)S1(=O)=O | true | CC1CCCCCCC(C)C1(C)C | O=S1(=O)CCC=COCOC1 | 206.263 | 48.6378 | 1.0438 | 4 | 0 | 27 | 52.6 |
CC1CC(=C)OC2=CSC=C2C1O | C=C1CC(C)C(O)c2cscc2O1 | false | CC1CC(C)C(C)C2CCCC2C1 | C=C1CCCc2cscc2O1 | 196.271 | 52.8278 | 2.7138 | 3 | 1 | 25 | 29.46 |
CC(N)C(O)C=CC1=C(N)SC=N1 | CC(N)C(O)C=Cc1ncsc1N | false | CC(C)C(C)CCC1CCCC1C | c1cscn1 | 199.279 | 55.2166 | 0.4466 | 5 | 3 | 26 | 85.16 |
OC1C2C(=O)C(O)(C=C)C1S2(=O)=O | C=CC1(O)C(=O)C2C(O)C1S2(=O)=O | false | CCC1(C)C(C)C2C(C)C1C2(C)C | O=C1CC2CC1S2(=O)=O | 204.203 | 42.6564 | -1.9873 | 5 | 2 | 21 | 91.67 |
NC1=CS(=O)(=O)NCC2OC(=O)C12 | NC1=CS(=O)(=O)NCC2OC(=O)C12 | true | CC1CC2CCC(C)(C)CC(C)C12 | O=C1OC2CNS(=O)(=O)C=CC12 | 204.207 | 42.5629 | -1.7389 | 5 | 2 | 21 | 98.49 |
CCCC12CC1NNC(=S)N2OC | CCCC12CC1NNC(=S)N2OC | true | CCCC12CC1CCC(C)C2CC | S=C1NNC2CC2N1 | 201.295 | 53.7614 | 0.5537 | 3 | 2 | 28 | 36.53 |
CNC(=S)N1CCCC2(CO)CN12 | CNC(=S)N1CCCC2(CO)CN12 | true | CCC(C)C1CCCC2(CC)CC12 | C1CNN2CC2C1 | 201.295 | 54.1205 | -0.4518 | 3 | 2 | 28 | 38.51 |
CC1OC2CC2(O1)C1CNC(=S)N1 | CC1OC2CC2(C2CNC(=S)N2)O1 | false | CC1CCC(C23CC(C)CC2C3)C1 | S=C1NCC(C23CC2OCO3)N1 | 200.263 | 50.2924 | -0.2634 | 3 | 2 | 25 | 42.52 |
C=C1COC2=C1C=C(S2)N1CCC1 | C=C1COc2sc(N3CCC3)cc21 | false | CC1CCC2CC(C3CCC3)CC12 | C=C1COc2sc(N3CCC3)cc21 | 193.271 | 55.678 | 2.3638 | 3 | 0 | 24 | 12.47 |
ONS(=O)(=O)NC1=COCC=CC1 | O=S(=O)(NO)NC1=COCC=CC1 | false | CCC(C)(C)CC1CCCCCC1 | C1=CCOC=CC1 | 206.223 | 44.7697 | -0.3825 | 4 | 3 | 23 | 87.66 |
CCCC1=C(CC=O)SC(O)=C1Cl | CCCc1c(CC=O)sc(O)c1Cl | false | CCCC1CC(C)C(C)C1CCC | c1ccsc1 | 218.705 | 54.7568 | 2.801 | 3 | 1 | 24 | 37.3 |
CC1CC(C)(O)C1C#CS(O)(=O)=O | CC1CC(C)(O)C1C#CS(=O)(=O)O | false | CC1CC(C)(C)C1CCC(C)(C)C | C1CCC1 | 204.247 | 47.2194 | 0.2421 | 3 | 2 | 25 | 74.6 |
O=S1(=O)CCC(C1)C1(CC#C)CC1 | C#CCC1(C2CCS(=O)(=O)C2)CC1 | false | CCCC1(C2CCC(C)(C)C2)CC1 | O=S1(=O)CCC(C2CC2)C1 | 198.287 | 51.8778 | 1.2246 | 2 | 0 | 27 | 34.14 |
CC(=N)N(OC1=NC(C)=NS1)C=C | C=CN(Oc1nc(C)ns1)C(C)=N | false | CCC(CC1CCC(C)C1)C(C)C | c1ncsn1 | 198.251 | 50.7107 | 1.58299 | 5 | 1 | 23 | 62.1 |
C=C1C2CC3C2NC1C1=C3SN=C1 | C=C1C2NC3C1CC3c1sncc12 | false | CC1C2CC3C1CC3C1CCCC21 | C=C1C2NC3C1CC3c1sncc12 | 190.271 | 51.7667 | 1.8293 | 3 | 1 | 23 | 24.92 |
ClC1=CSC2=C1CC(CN1CC1)N2 | Clc1csc2c1CC(CN1CC1)N2 | false | CC1CCC2CC(CC3CC3)CC12 | c1cc2c(s1)NC(CN1CC1)C2 | 214.721 | 56.8837 | 2.0537 | 3 | 1 | 24 | 15.04 |
OCC12ONC(=N)C1C1=CSC=C21 | N=C1NOC2(CO)c3cscc3C12 | false | CCC12CCC(C)C1C1CCCC12 | N=C1NOC2c3cscc3C12 | 196.231 | 47.7712 | 0.54497 | 4 | 3 | 21 | 65.34 |
CC1CC=CC(C)ONC(=S)NN1 | CC1CC=CC(C)ONC(=S)NN1 | true | CC1CCCC(C)CCC(C)CC1 | S=C1NNCCC=CCON1 | 201.295 | 55.7711 | 0.6236 | 3 | 3 | 28 | 45.32 |
CCC=C1NC(=S)N(N)C1C=CC | CC=CC1C(=CCC)NC(=S)N1N | false | CCCC1CC(C)C(C)C1CCC | C=C1CNC(=S)N1 | 197.307 | 58.7361 | 1.2888 | 2 | 2 | 28 | 41.29 |
CNC(CO)C1=NSC=C1OC=C | C=COc1csnc1C(CO)NC | false | CCCC1CCCC1C(CC)CC | c1cnsc1 | 200.263 | 51.8255 | 0.9182 | 5 | 2 | 25 | 54.38 |
CC(C)=CN1OC2(CC2)CNC1=S | CC(C)=CN1OC2(CC2)CNC1=S | true | CC(C)CC1CC2(CCC1C)CC2 | S=C1NCC2(CC2)ON1 | 198.291 | 54.9207 | 1.5644 | 2 | 1 | 27 | 24.5 |
CS(=O)(=O)C1CCC=C1C(=C)C=O | C=C(C=O)C1=CCCC1S(C)(=O)=O | false | CCC(C)C1CCCC1C(C)(C)C | C1=CCCC1 | 200.259 | 51.1528 | 0.8749 | 3 | 0 | 25 | 51.21 |
OCC=C1CC2CS(=O)(=O)C2(O)C1 | O=S1(=O)CC2CC(=CCO)CC21O | false | CCCC1CC2CC(C)(C)C2(C)C1 | C=C1CC2CS(=O)(=O)C2C1 | 204.247 | 46.6294 | -0.5679 | 4 | 2 | 25 | 74.6 |
ON1C=C(C=C)C2=C1S(=O)(=O)OC2 | C=Cc1cn(O)c2c1COS2(=O)=O | false | CCC1CC(C)C2C1CCC2(C)C | O=S1(=O)OCc2cc[nH]c21 | 201.203 | 43.6823 | 0.5873 | 5 | 1 | 20 | 68.53 |
NC(=N)NC1(CCC1)C1=CSC=N1 | N=C(N)NC1(c2cscn2)CCC1 | false | CC(C)CC1(C2CCCC2)CCC1 | c1nc(C2CCC2)cs1 | 196.279 | 52.6928 | 1.00537 | 3 | 3 | 25 | 74.79 |
NCC1N2CC2C2=C1CS(=O)(=O)O2 | NCC1C2=C(OS(=O)(=O)C2)C2CN12 | false | CCC1C2CC2C2CC(C)(C)CC12 | O=S1(=O)CC2=C(O1)C1CN1C2 | 202.235 | 45.2342 | -1.3744 | 5 | 1 | 23 | 72.4 |
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